!!index array str "AAS" "ADB" "ADR" "AHG" "AHX" "ASU" "ATC" "AWP" "AYZ" "BFX" "BHM" "BNR" "BTJ" "BTU" "BXK" "BYJ" "BYQ" "CAM" "CAU" "CBS" "CGI" "CJG" "CLU" "CMX" "CPG" "CPZ" "CQB" "CQN" "CSG" "CST" "CZI" "DFT" "DGL" "DIO" "DSA" "DSC" "DXI" "ESK" "EYP" "FDA" "FHE" "FXP" "FYK" "GBL" "GHY" "GJM" "GKW" "GLP" "GMM" "GNX" "GPO" "GSY" "GZH" "HAX" "HDK" "HDN" "HEJ" "HHH" "HHY" "HOJ" "HPF" "HQC" "HSF" "IAW" "IIB" "IIY" "IJB" "IKE" "INI" "IQG" "IRO" "ITY" "IYL" "JBD" "JDT" "JEV" "JHV" "JJL" "JLA" "KAI" "KBM" "KCP" "KDE" "KFU" "KLG" "KSL" "KXK" "LFR" "LFU" "LGA" "LGE" "LLM" "LMB" "LNP" "LUZ" "LWB" "LZW" "MBZ" "MDT" "MIV" "MKO" "MLY" "MLZ" "MWX" "NBI" "NFF" "NHN" "NKA" "NOA" "NPR" "NWA" "NYO" "OAU" "OAV" "OFB" "OFO" "OGB" "OGE" "OQO" "OQT" "ORI" "OSG" "OUC" "OVZ" "OWT" "POX" "PRV" "PUH" "PWE" "PWH" "PWN" "PWR" "PXT" "PYV" "QDF" "QFC" "QFI" "QGD" "QIT" "QTO" "QZW" "RJG" "RJQ" "RNH" "RNM" "ROX" "RTW" "RWB" "RZE" "RZS" "SAR" "SBE" "SEU" "SHC" "SJU" "SMW" "SNJ" "SRK" "STS" "SWU" "SWW" "TBA" "TBR" "TLC" "TNS" "TRP" "TRR" "TZY" "UDU" "UFM" "UHW" "USB" "USI" "UXZ" "VAE" "VFS" "VIS" "VOA" "VRO" "VSJ" "VWU" "WFT" "WGK" "WJN" "WKV" "WSP" "WUC" "WVX" "WZI" "XAR" "XFR" "XNO" "XOL" "XWO" "YAM" "YBB" "YCS" "YFN" "YFQ" "YHB" "YIQ" "YPM" "YQX" "YTS" "YUD" "YUE" "YUR" "YWI" "YWW" "ZBI" "ZDA" "ZDX" "ZFC" "ZFN" "ZML" "ZNC" "ZOK" "ZPL" "ZQI" "ZSF" "ZVT" !entry.AAS.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.026798 "C8" "C2" 0 1 131072 2 6 0.160711 "H8" "H5" 0 1 131072 3 1 0.187713 "N7" "NB" 0 1 131072 4 7 -0.617458 "C5" "CB" 0 1 131072 5 6 0.072505 "C6" "CA" 0 1 131072 6 6 0.689747 "N6" "N2" 0 1 131072 7 7 -0.912238 "H61" "H" 0 1 131072 8 1 0.416728 "H62" "H" 0 1 131072 9 1 0.416728 "N1" "NC" 0 1 131072 10 7 -0.762348 "C2" "CQ" 0 1 131072 11 6 0.571639 "H2" "H5" 0 1 131072 12 1 0.059804 "N3" "NC" 0 1 131072 13 7 -0.741649 "C4" "CB" 0 1 131072 14 6 0.380026 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CJ" 0 1 131072 19 6 -0.007265 "H5'" "H1" 0 1 131072 20 1 0.071411 "H5''" "H1" 0 1 131072 21 1 0.071411 "C4'" "CT" 0 1 131072 22 6 0.154281 "H4'" "H1" 0 1 131072 23 1 0.111378 "O4'" "OS" 0 1 131072 24 8 -0.388629 "C1'" "CT" 0 1 131072 25 6 0.040820 "C3'" "C7" 0 1 131072 26 6 0.067528 "H3'" "H1" 0 1 131072 27 1 0.093288 "C2'" "CT" 0 1 131072 28 6 -0.089919 "H2'" "HC" 0 1 131072 29 1 0.068001 "O3'" "OS" 0 1 131072 30 8 -0.446290 "H1'" "H2" 0 1 131072 31 1 0.174075 "H2''" "HC" 0 1 131072 32 1 0.068001 !entry.AAS.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C2" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.AAS.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.AAS.unit.childsequence single int 2 !entry.AAS.unit.connect array int 15 30 !entry.AAS.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 29 1 28 32 1 !entry.AAS.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.AAS.unit.name single str "Cpptraj" !entry.AAS.unit.positions table dbl x dbl y dbl z 2.467900 -0.370700 -0.735300 2.702700 0.863200 -1.297900 1.897800 1.483100 -1.680300 3.966100 1.214900 -1.325900 4.608800 0.117700 -0.721300 5.953300 -0.213800 -0.405300 7.010200 0.542900 -0.650100 7.919100 0.199600 -0.378800 6.888700 1.439700 -1.100000 6.264400 -1.367300 0.190200 5.275600 -2.204300 0.481300 5.562500 -3.130700 0.963600 3.974200 -2.042900 0.251500 3.704300 -0.847500 -0.356000 -1.992100 3.152100 0.192100 -3.527300 2.877300 1.478900 -1.027100 4.027700 0.910400 -1.272900 1.718000 -0.002400 -1.909900 0.657100 -0.706300 -2.040500 0.934700 -1.753800 -2.896000 0.474300 -0.275100 -1.107200 -0.653400 -0.635500 -1.683700 -1.437300 -1.131200 0.142100 -0.494800 -1.305800 1.167400 -1.036600 -0.487700 -0.807200 -1.093400 0.810200 -1.377600 -0.507100 1.534200 0.685600 -0.814800 0.944600 0.844300 0.222300 1.245100 -1.057100 -2.481600 0.992500 1.259500 -2.111500 -0.672500 1.169600 -1.496800 1.645000 !entry.AAS.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.AAS.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "AAS" 1 33 1 "n" 0 !entry.AAS.unit.residuesPdbSequenceNumber array int 0 !entry.AAS.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.AAS.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ADB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 1.165356 "OP1" "O2" 0 1 131072 16 8 -0.776462 "OP2" "O2" 0 1 131072 17 8 -0.776462 "O5'" "OS" 0 1 131072 18 8 -0.495631 "C5'" "CJ" 0 1 131072 19 6 -0.008010 "H5'" "H1" 0 1 131072 20 1 0.063273 "H5''" "H1" 0 1 131072 21 1 0.063273 "C4'" "CT" 0 1 131072 22 6 0.136699 "H4'" "H1" 0 1 131072 23 1 0.098685 "O4'" "OS" 0 1 131072 24 8 -0.428465 "C1'" "CT" 0 1 131072 25 6 -0.013708 "C3'" "C7" 0 1 131072 26 6 0.059832 "H3'" "H1" 0 1 131072 27 1 0.082657 "C2'" "CT" 0 1 131072 28 6 -0.099136 "H2'" "HC" 0 1 131072 29 1 0.060252 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.468868 "H1'" "H2" 0 1 131072 32 1 0.163961 "H2''" "HC" 0 1 131072 33 1 0.060252 !entry.ADB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.ADB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ADB.unit.childsequence single int 2 !entry.ADB.unit.connect array int 15 0 !entry.ADB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 29 1 28 33 1 30 31 1 !entry.ADB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.ADB.unit.name single str "Cpptraj" !entry.ADB.unit.positions table dbl x dbl y dbl z 1.691100 1.109900 1.480800 0.991600 2.221700 1.835700 -0.006000 2.367100 1.439700 1.530200 3.161700 2.686500 0.756400 4.377700 3.057800 2.814300 2.989400 3.220400 3.357200 3.783500 3.986900 3.495400 1.855300 2.857500 4.414300 1.727600 3.241400 3.026800 0.878100 2.014800 3.758300 -0.084800 1.789800 1.314500 5.270100 2.770900 0.593300 4.393800 4.136300 -0.211000 4.391200 2.554700 -3.964300 1.827900 0.362700 -3.914300 3.065800 -0.468200 -4.211500 1.992500 1.824200 -2.516200 1.114600 0.226400 -2.050400 0.601000 -1.020500 -1.905600 1.422000 -1.725700 -2.801500 -0.073600 -1.436800 -0.726200 -0.178300 -0.892600 -0.477100 -0.589800 -1.873300 0.321300 0.699500 -0.481000 1.057200 0.077500 0.561700 -0.802300 -1.327600 0.133600 -1.828200 -1.513000 0.461000 0.038600 -0.797700 1.290100 -0.583100 -0.195300 1.954200 -0.209500 -2.525900 -0.366800 -0.813000 -2.985300 -0.991600 1.814400 -0.577900 0.119900 0.523800 -1.600200 1.847600 !entry.ADB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ADB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ADB" 1 34 1 "n" 0 !entry.ADB.unit.residuesPdbSequenceNumber array int 0 !entry.ADB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ADB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ADR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.078101 "H5'" "H1" 0 1 131072 20 1 0.111543 "H5''" "H1" 0 1 131072 21 1 0.111543 "C4'" "CT" 0 1 131072 22 6 0.169412 "H4'" "H1" 0 1 131072 23 1 0.035802 "O4'" "OS" 0 1 131072 24 8 -0.578358 "C1'" "CT" 0 1 131072 25 6 0.061693 "C3'" "CT" 0 1 131072 26 6 0.087947 "H3'" "H1" 0 1 131072 27 1 0.159166 "C2'" "CT" 0 1 131072 28 6 0.025369 "H2'" "H1" 0 1 131072 29 1 0.060599 "F2'" "F" 0 1 131072 30 9 -0.287211 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.663908 "H1'" "H2" 0 1 131072 33 1 0.165126 !entry.ADR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.ADR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ADR.unit.childsequence single int 2 !entry.ADR.unit.connect array int 15 0 !entry.ADR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 31 32 1 !entry.ADR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.ADR.unit.name single str "Cpptraj" !entry.ADR.unit.positions table dbl x dbl y dbl z 1.096700 -5.032500 2.961400 0.903900 -4.125900 2.149200 -0.215500 -4.184900 1.346900 -0.576800 -3.253300 0.397700 -1.630500 -3.409700 -0.224000 0.285500 -2.160000 0.220600 1.419100 -2.020900 0.999600 1.750500 -2.950900 1.935300 3.017200 -2.760300 2.754700 -0.829200 -4.969900 1.472300 2.065100 -1.167200 0.833500 2.760600 -2.717300 3.813900 3.682900 -3.609400 2.595400 3.534300 -1.842000 2.473600 4.755200 1.433100 -0.018700 5.227000 0.849400 1.265900 4.815200 3.436800 0.246200 3.198000 1.018900 -0.179500 2.425100 1.430600 -1.306300 2.903700 1.098000 -2.229500 2.363000 2.520500 -1.328600 0.994700 0.866700 -1.273300 0.436400 1.290500 -2.111600 0.991800 -0.550800 -1.413800 -0.138100 -1.075700 -0.715200 0.238500 1.195500 0.021400 0.914800 1.076200 0.872200 -0.813800 0.079700 0.043200 -1.052000 -0.207400 1.069400 -1.975200 0.441200 -0.625200 -0.324700 2.517800 -0.019900 -0.821600 2.760600 0.814500 -0.855600 -1.480700 -1.435300 !entry.ADR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ADR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ADR" 1 34 1 "n" 0 !entry.ADR.unit.residuesPdbSequenceNumber array int 0 !entry.ADR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ADR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.AHG.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 0.053906 "H5'" "H1" 0 1 131072 21 1 0.065595 "H5''" "H1" 0 1 131072 22 1 0.065595 "C4'" "CT" 0 1 131072 23 6 0.102885 "H4'" "H1" 0 1 131072 24 1 0.113415 "O4'" "OS" 0 1 131072 25 8 -0.366842 "C1'" "CT" 0 1 131072 26 6 -0.009397 "C3'" "CT" 0 1 131072 27 6 0.195337 "H3'" "H1" 0 1 131072 28 1 0.059413 "C2'" "CT" 0 1 131072 29 6 0.064726 "H2'" "H1" 0 1 131072 30 1 0.093901 "O2'" "OH" 0 1 131072 31 8 -0.634736 "O3'" "OS" 0 1 131072 32 8 -0.438249 "H1'" "H2" 0 1 131072 33 1 0.218148 "HO2'" "HO" 0 1 131072 34 1 0.404392 !entry.AHG.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.AHG.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.AHG.unit.childsequence single int 2 !entry.AHG.unit.connect array int 16 32 !entry.AHG.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 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-3.197100 -5.568700 -3.051900 -3.454100 -4.335000 -4.295600 -3.267200 -4.339100 -1.197700 -2.745200 -3.576000 -0.153800 -2.324700 -4.104700 0.959400 -2.280300 -0.785800 -4.061300 -2.077900 -1.854200 -4.475800 -3.432600 -2.389400 -4.753900 -1.766100 3.039300 -2.401700 -1.120200 2.255200 -4.257700 -1.278100 3.647100 -2.112200 -2.446900 1.797700 -1.387900 -0.930800 2.012300 0.001300 -0.721700 2.552700 0.423500 -1.570800 2.615200 0.144500 0.177000 0.691200 0.766500 -0.551000 0.919400 1.810400 -0.327100 -0.106000 0.721800 -1.731300 -1.481600 0.787100 -1.359100 -0.193100 0.222600 0.575600 -0.235000 -0.866600 0.523400 -1.559800 0.798100 0.176800 -2.367400 0.157500 0.541600 -1.747800 2.149500 0.604000 0.223300 0.625300 1.877500 -1.912100 1.723100 -1.727800 -1.649600 2.188900 1.576400 !entry.AHG.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.AHG.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "AHG" 1 35 1 "n" 0 !entry.AHG.unit.residuesPdbSequenceNumber array int 0 !entry.AHG.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.AHG.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.AHX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.071712 "H5'" "H1" 0 1 131072 21 1 0.158118 "H5''" "H1" 0 1 131072 22 1 0.158118 "C4'" "CT" 0 1 131072 23 6 0.129702 "H4'" "H1" 0 1 131072 24 1 0.015493 "O4'" "OS" 0 1 131072 25 8 -0.420642 "C1'" "CT" 0 1 131072 26 6 0.021266 "C3'" "CT" 0 1 131072 27 6 -0.041732 "H3'" "H1" 0 1 131072 28 1 0.216358 "C2'" "CT" 0 1 131072 29 6 0.194368 "H2'" "H1" 0 1 131072 30 1 0.031313 "O3'" "OS" 0 1 131072 31 8 -0.463865 "H1'" "H2" 0 1 131072 32 1 0.223350 "O2'" "OS" 0 1 131072 33 8 -0.367480 "CM2" "CT" 0 1 131072 34 6 -0.015080 "HM'1" "H1" 0 1 131072 35 1 0.073505 "HM'2" "H1" 0 1 131072 36 1 0.073505 "HM'3" "H1" 0 1 131072 37 1 0.073505 !entry.AHX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.AHX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.AHX.unit.childsequence single int 2 !entry.AHX.unit.connect array int 16 31 !entry.AHX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 33 1 29 30 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.AHX.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.AHX.unit.name single str "Cpptraj" !entry.AHX.unit.positions table dbl x dbl y dbl z 1.708400 1.512700 -1.285300 2.522100 2.394500 -1.957400 2.174500 2.976200 -2.803600 3.742700 2.472700 -1.493500 3.745000 1.575000 -0.415700 4.786200 1.206000 0.515000 5.950600 1.609500 0.581700 4.385300 0.272800 1.454400 5.054100 0.002500 2.150800 3.131900 -0.248600 1.504600 2.880100 -1.129100 2.440000 3.606200 -1.761300 2.733400 1.906800 -1.431900 2.520000 2.146400 0.065400 0.670100 2.502600 0.986600 -0.278200 -1.097800 -1.473400 2.719600 -1.459500 -0.415000 3.707000 0.232600 -2.130100 2.873600 -1.085200 -0.775600 1.251500 -2.053400 0.197800 0.846600 -2.074000 1.023100 1.562700 -3.051100 -0.248200 0.828500 -1.754500 0.791200 -0.543500 -2.602300 1.422400 -0.818800 -0.586300 1.612300 -0.496100 0.272700 1.225900 -1.564600 -1.550700 -0.280300 -1.637200 -1.864200 -1.262400 -1.275900 -0.023500 -0.260400 -1.799500 0.377200 -0.826900 -0.959900 -2.276800 0.095000 -2.808700 -0.036200 1.768900 -2.459600 0.504300 -0.884500 -2.981700 0.516700 -0.133500 -4.193400 0.884600 -0.768900 -5.000300 1.186200 0.723100 -4.109600 -0.481900 0.208600 -4.462100 !entry.AHX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.AHX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "AHX" 1 38 1 "n" 0 !entry.AHX.unit.residuesPdbSequenceNumber array int 0 !entry.AHX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.AHX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ASU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 0.053898 "H5'" "H1" 0 1 131072 21 1 0.065586 "H5''" "H1" 0 1 131072 22 1 0.065586 "C4'" "CT" 0 1 131072 23 6 0.102870 "H4'" "H1" 0 1 131072 24 1 0.113399 "O4'" "OS" 0 1 131072 25 8 -0.366892 "C1'" "CT" 0 1 131072 26 6 -0.009399 "C3'" "CT" 0 1 131072 27 6 0.195309 "H3'" "H1" 0 1 131072 28 1 0.059404 "C2'" "CT" 0 1 131072 29 6 0.064717 "H2'" "H1" 0 1 131072 30 1 0.093887 "O2'" "OH" 0 1 131072 31 8 -0.634823 "O3'" "OS" 0 1 131072 32 8 -0.437901 "H1'" "H2" 0 1 131072 33 1 0.218116 "HO2'" "HO" 0 1 131072 34 1 0.404333 !entry.ASU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.ASU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ASU.unit.childsequence single int 2 !entry.ASU.unit.connect array int 16 32 !entry.ASU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 34 1 !entry.ASU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.ASU.unit.name single str "Cpptraj" !entry.ASU.unit.positions table dbl x dbl y dbl z -2.298400 -0.323800 -1.946300 -1.742500 -1.579000 -2.068400 -0.700500 -1.720700 -1.812200 -2.473400 -2.626100 -2.533100 -1.830100 -4.001100 -2.670200 -3.846100 -2.340000 -2.878800 -4.671200 -3.252400 -3.344300 -5.615100 -2.970400 -3.561900 -4.357200 -4.201300 -3.481600 -4.401100 -1.144200 -2.758500 -3.646500 -0.116200 -2.285800 -4.192000 0.982200 -2.158200 -0.785900 -3.983400 -2.354100 -1.877600 -4.325900 -3.710900 -2.372000 -4.722200 -2.056000 2.983000 -2.397900 -1.288700 3.849300 -2.340600 -0.080300 4.101200 -1.657700 -2.802000 1.745700 -1.382200 -1.050200 1.956000 -0.009800 -0.739000 2.496000 0.476700 -1.552500 2.556300 0.070100 0.168900 0.634300 0.739400 -0.513700 0.862100 1.768100 -0.228100 -0.172000 0.765100 -1.688900 -1.546000 0.796400 -1.304400 -0.239600 0.126100 0.584500 -0.276800 -0.958300 0.468500 -1.611300 0.718700 0.230100 -2.414000 0.055400 0.564000 -1.800200 2.042700 0.735800 0.183200 0.453800 1.905400 -1.988300 1.747500 -1.616300 -1.693400 2.026700 1.707900 !entry.ASU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ASU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ASU" 1 35 1 "n" 0 !entry.ASU.unit.residuesPdbSequenceNumber array int 0 !entry.ASU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ASU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ATC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.075245 "H5'" "H1" 0 1 131072 20 1 0.116376 "H5''" "H1" 0 1 131072 21 1 0.116376 "C4'" "CT" 0 1 131072 22 6 0.176753 "H4'" "H1" 0 1 131072 23 1 0.037354 "O4'" "OS" 0 1 131072 24 8 -0.557210 "C1'" "CT" 0 1 131072 25 6 0.037627 "C3'" "CT" 0 1 131072 26 6 0.091757 "H3'" "H1" 0 1 131072 27 1 0.166062 "C2'" "CT" 0 1 131072 28 6 0.026469 "H2'" "H1" 0 1 131072 29 1 0.063225 "F2'" "F" 0 1 131072 30 9 -0.276709 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.593938 "H1'" "H2" 0 1 131072 33 1 0.191667 !entry.ATC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.ATC.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ATC.unit.childsequence single int 2 !entry.ATC.unit.connect array int 15 0 !entry.ATC.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 31 32 1 !entry.ATC.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.ATC.unit.name single str "Cpptraj" !entry.ATC.unit.positions table dbl x dbl y dbl z 0.114400 -2.010700 0.134500 0.708800 -2.092000 1.376600 0.760400 -1.253400 2.059600 1.208600 -3.267900 1.667500 0.924400 -4.024200 0.518200 1.158700 -5.367000 0.117200 1.779100 -6.284800 0.839500 1.889400 -7.208400 0.450200 2.136500 -6.041000 1.752400 0.742800 -5.823200 -1.066100 0.097400 -4.977300 -1.860800 -0.231900 -5.376800 -2.811500 -0.198500 -3.699200 -1.631100 0.257600 -3.270000 -0.414900 4.529600 0.141700 0.193500 5.054400 -0.469100 -1.062000 4.777000 -0.587300 1.470400 2.916000 0.236400 0.029300 2.305300 1.083200 -0.949100 2.662400 0.816200 -1.946500 2.585400 2.122600 -0.761100 0.766600 0.995700 -0.951700 0.395000 1.775900 -1.620500 0.303600 -0.252500 -1.471300 -0.574700 -0.864800 -0.527400 0.141300 1.225700 0.437100 0.859300 0.937000 1.208500 -1.036300 0.240300 0.435000 -1.229100 -0.153100 1.434700 -2.196000 0.814500 -0.067000 -0.266800 2.591400 0.607400 -0.681500 2.754800 1.495700 -1.454600 -1.268200 -1.039200 !entry.ATC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ATC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ATC" 1 34 1 "n" 0 !entry.ATC.unit.residuesPdbSequenceNumber array int 0 !entry.ATC.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ATC.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.AWP.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 1.166744 "OP1" "O2" 0 1 131072 13 8 -0.775638 "OP2" "O2" 0 1 131072 14 8 -0.775638 "O5'" "OS" 0 1 131072 15 8 -0.498667 "C5'" "CI" 0 1 131072 16 6 -0.040294 "H5'" "H1" 0 1 131072 17 1 0.124847 "H5''" "H1" 0 1 131072 18 1 0.124847 "C4'" "CT" 0 1 131072 19 6 0.174145 "H4'" "H1" 0 1 131072 20 1 0.050450 "O4'" "OS" 0 1 131072 21 8 -0.474565 "C1'" "CT" 0 1 131072 22 6 0.076196 "C3'" "CT" 0 1 131072 23 6 0.073185 "H3'" "H1" 0 1 131072 24 1 0.203957 "C2'" "CT" 0 1 131072 25 6 0.104275 "H2'" "H1" 0 1 131072 26 1 -0.003320 "O2'" "OS" 0 1 131072 27 8 -0.455591 "O3'" "OS" 0 1 131072 28 8 -0.454918 "H1'" "H2" 0 1 131072 29 1 0.206205 "C6'" "CT" 0 1 131072 30 6 0.145195 "H6'" "H1" 0 1 131072 31 1 0.028936 "H6''" "H1" 0 1 131072 32 1 0.028936 "C7'" "CT" 0 1 131072 33 6 0.181788 "H7'" "H1" 0 1 131072 34 1 0.040282 "O7'" "OS" 0 1 131072 35 8 -0.387586 "H7''" "H1" 0 1 131072 36 1 0.040282 "C8'" "CT" 0 1 131072 37 6 0.073202 "H8'1" "H1" 0 1 131072 38 1 0.042546 "H8'2" "H1" 0 1 131072 39 1 0.042546 "H8'3" "H1" 0 1 131072 40 1 0.042546 !entry.AWP.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.AWP.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.AWP.unit.childsequence single int 2 !entry.AWP.unit.connect array int 12 28 !entry.AWP.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 15 1 12 13 1 12 14 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 27 30 1 30 33 1 30 31 1 30 32 1 33 35 1 33 34 1 33 36 1 35 37 1 37 38 1 37 39 1 37 40 1 !entry.AWP.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 !entry.AWP.unit.name single str "Cpptraj" !entry.AWP.unit.positions table dbl x dbl y dbl z -0.474100 2.301000 -1.975500 -0.053300 2.790500 -3.196200 0.342300 2.105200 -3.939200 -0.125900 4.118500 -3.482000 0.211000 4.485800 -4.441300 -0.651400 5.072300 -2.530700 -0.745000 6.284500 -2.712100 -1.068900 4.516300 -1.344800 -1.447800 5.145200 -0.660100 -1.020300 3.175200 -1.015400 -1.433900 2.832500 0.094400 -5.213900 -0.450800 1.074800 -6.105300 -0.764300 -0.079200 -5.528200 0.767500 1.875300 -3.727700 -0.221700 0.464400 -3.042800 -1.250400 -0.255300 -3.625300 -1.544600 -1.131500 -2.925100 -2.130700 0.381300 -1.644900 -0.820200 -0.733400 -1.150100 -1.682800 -1.186800 -1.700100 0.229800 -1.688800 -0.405000 0.828800 -1.719000 -0.750100 -0.271300 0.379100 -1.320300 0.488600 0.915200 0.352500 0.435800 -0.433600 0.726300 1.318300 0.089400 1.425400 -0.419000 -0.832600 -0.293500 -1.271800 1.290800 0.150400 0.372100 -2.542400 2.515200 -0.419300 0.086700 2.175700 -0.726800 1.075800 2.935600 0.585400 0.151400 3.604100 -1.395100 -0.385800 3.125300 -2.347600 -0.616200 4.601700 -1.635100 0.607500 4.063000 -1.016100 -1.300500 5.485200 -0.538400 0.808100 6.246200 -0.820100 1.536700 4.944100 0.327700 1.191200 5.979300 -0.274000 -0.128300 !entry.AWP.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.AWP.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "AWP" 1 41 1 "n" 0 !entry.AWP.unit.residuesPdbSequenceNumber array int 0 !entry.AWP.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.AWP.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.AYZ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.077319 "H5'" "H1" 0 1 131072 21 1 0.112866 "H5''" "H1" 0 1 131072 22 1 0.112866 "C4'" "CT" 0 1 131072 23 6 0.171422 "H4'" "H1" 0 1 131072 24 1 0.036227 "O4'" "OS" 0 1 131072 25 8 -0.572567 "C1'" "CT" 0 1 131072 26 6 -0.009760 "C3'" "CT" 0 1 131072 27 6 0.088990 "H3'" "H1" 0 1 131072 28 1 0.161054 "C2'" "CT" 0 1 131072 29 6 0.025670 "H2'" "H1" 0 1 131072 30 1 0.061318 "F2'" "F" 0 1 131072 31 9 -0.284335 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.672858 "H1'" "H2" 0 1 131072 34 1 0.209145 !entry.AYZ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.AYZ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.AYZ.unit.childsequence single int 2 !entry.AYZ.unit.connect array int 16 0 !entry.AYZ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 32 33 1 !entry.AYZ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.AYZ.unit.name single str "Cpptraj" !entry.AYZ.unit.positions table dbl x dbl y dbl z 0.372100 -2.156600 0.200900 1.546000 -1.988000 0.902700 2.174000 -1.135200 0.675700 1.934500 -2.888800 1.842800 3.244100 -2.684800 2.594200 1.048000 -4.009000 2.054600 1.295700 -4.961200 2.927900 0.627700 -5.712700 3.011500 2.141400 -4.941300 3.477500 -0.090000 -4.182200 1.400200 -0.455900 -3.260300 0.468900 -1.534500 -3.426900 -0.106400 3.747500 -1.773600 2.267600 3.904700 -3.535000 2.418100 3.045600 -2.613500 3.664700 4.643400 1.727600 -0.129200 5.371100 0.982400 1.603200 5.451000 1.093700 -1.206700 3.125800 1.178100 -0.273400 2.303600 1.530900 -1.385600 2.778800 1.208800 -2.314300 2.184600 2.615700 -1.424100 0.904000 0.895600 -1.311900 0.302800 1.292500 -2.133700 0.958900 -0.521700 -1.453100 -0.127600 -1.096100 -0.725600 0.168600 1.190000 0.003300 0.870500 1.095400 0.836500 -0.834700 0.030400 0.046700 -1.042600 -0.265100 1.077200 -2.021100 0.340300 -0.602600 -0.449600 2.488400 -0.018200 -0.936600 2.708400 0.829300 -0.849100 -1.539600 -1.420400 !entry.AYZ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.AYZ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "AYZ" 1 35 1 "n" 0 !entry.AYZ.unit.residuesPdbSequenceNumber array int 0 !entry.AYZ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.AYZ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.BFX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 -0.039020 "H5'" "H1" 0 1 131072 18 1 0.127883 "H5''" "H1" 0 1 131072 19 1 0.127883 "C4'" "CT" 0 1 131072 20 6 0.178380 "H4'" "H1" 0 1 131072 21 1 0.051677 "O4'" "OS" 0 1 131072 22 8 -0.459558 "C1'" "CT" 0 1 131072 23 6 0.078049 "C3'" "CT" 0 1 131072 24 6 0.074965 "H3'" "H1" 0 1 131072 25 1 0.208918 "C2'" "CT" 0 1 131072 26 6 0.106811 "H2'" "H1" 0 1 131072 27 1 -0.003215 "O2'" "OS" 0 1 131072 28 8 -0.441184 "O3'" "OS" 0 1 131072 29 8 -0.539535 "H1'" "H2" 0 1 131072 30 1 0.208904 "C6'" "CT" 0 1 131072 31 6 0.148726 "H6'" "H1" 0 1 131072 32 1 0.029640 "H6''" "H1" 0 1 131072 33 1 0.029640 "C7'" "CT" 0 1 131072 34 6 0.186209 "H7'" "H1" 0 1 131072 35 1 0.041262 "O7'" "OS" 0 1 131072 36 8 -0.375330 "H7''" "H1" 0 1 131072 37 1 0.041262 "C8'" "CT" 0 1 131072 38 6 0.074982 "H8'1" "H1" 0 1 131072 39 1 0.043580 "H8'2" "H1" 0 1 131072 40 1 0.043580 "H8'3" "H1" 0 1 131072 41 1 0.043580 !entry.BFX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.BFX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BFX.unit.childsequence single int 2 !entry.BFX.unit.connect array int 0 29 !entry.BFX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 23 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 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-1.515500 -0.933000 3.210300 -1.069600 -1.273200 2.995500 0.095200 -0.508500 2.227000 -1.985300 -0.169700 2.575500 -3.280800 -0.194700 3.872000 -3.694800 0.193500 4.204000 -5.127600 -1.230000 5.216600 -0.859300 0.122100 1.801200 -3.981700 -0.643600 4.695700 -5.624700 1.041900 4.889600 -5.123000 0.462700 3.305900 -5.684600 -4.646200 -0.041800 1.198400 -3.748500 0.179200 0.863700 -3.164400 -0.961300 0.217900 -3.816000 -1.313200 -0.586500 -3.059100 -1.778400 0.937000 -1.773700 -0.682600 -0.385300 -1.372500 -1.617400 -0.785100 -1.826100 0.277200 -1.432600 -0.502900 0.781200 -1.600100 -0.766400 -0.104500 0.612300 -1.250500 0.739800 1.106000 0.316200 0.453100 -0.334300 0.778700 1.351700 0.078700 1.305300 -0.502100 -0.723000 -0.308100 -1.047900 1.589100 -0.033200 0.217100 -2.410300 2.461400 -0.482500 0.110500 2.185200 -0.677400 1.146700 2.936500 0.497500 0.047200 3.457800 -1.559300 -0.345200 2.920000 -2.505100 -0.420500 4.536300 -1.739400 0.573100 3.841400 -1.307300 -1.335300 5.484600 -0.679100 0.559200 6.300100 -0.919400 1.242000 5.024600 0.254300 0.885600 5.895300 -0.551600 -0.443800 !entry.BFX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.BFX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "BFX" 1 42 1 "n" 0 !entry.BFX.unit.residuesPdbSequenceNumber array int 0 !entry.BFX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BFX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.BHM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.040266 "H5'" "H1" 0 1 131072 20 1 0.124914 "H5''" "H1" 0 1 131072 21 1 0.124914 "C4'" "CT" 0 1 131072 22 6 0.174239 "H4'" "H1" 0 1 131072 23 1 0.050477 "O4'" "OS" 0 1 131072 24 8 -0.474230 "C1'" "CT" 0 1 131072 25 6 0.076238 "C3'" "CT" 0 1 131072 26 6 0.073224 "H3'" "H1" 0 1 131072 27 1 0.204068 "C2'" "CT" 0 1 131072 28 6 0.104331 "H2'" "H1" 0 1 131072 29 1 -0.003317 "O2'" "OS" 0 1 131072 30 8 -0.455269 "O3'" "OS" 0 1 131072 31 8 -0.454597 "H1'" "H2" 0 1 131072 32 1 0.204054 "C6'" "CT" 0 1 131072 33 6 0.145273 "H6'" "H1" 0 1 131072 34 1 0.028952 "H6''" "H1" 0 1 131072 35 1 0.028952 "C7'" "CT" 0 1 131072 36 6 0.181887 "H7'" "H1" 0 1 131072 37 1 0.040304 "O7'" "OS" 0 1 131072 38 8 -0.387313 "H7''" "H1" 0 1 131072 39 1 0.040304 "C8'" "CT" 0 1 131072 40 6 0.073241 "H8'1" "H1" 0 1 131072 41 1 0.042569 "H8'2" "H1" 0 1 131072 42 1 0.042569 "H8'3" "H1" 0 1 131072 43 1 0.042569 !entry.BHM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.BHM.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BHM.unit.childsequence single int 2 !entry.BHM.unit.connect array int 15 31 !entry.BHM.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 33 36 1 33 34 1 33 35 1 36 38 1 36 37 1 36 39 1 38 40 1 40 41 1 40 42 1 40 43 1 !entry.BHM.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 !entry.BHM.unit.name single str "Cpptraj" !entry.BHM.unit.positions table dbl x dbl y dbl z -0.879700 6.086800 -2.953700 -0.755400 4.879600 -2.740000 -1.123400 4.385200 -1.509000 -1.052900 3.067900 -1.110400 -1.422500 2.789100 0.031700 -0.533100 2.148400 -2.043100 -0.166600 2.566500 -3.309900 -0.256800 3.873900 -3.677800 0.164200 4.283600 -5.081000 -1.481700 5.042800 -0.840100 0.199400 1.838500 -4.025200 -0.682600 4.741800 -5.593600 0.967000 5.019300 -5.017600 0.510200 3.425700 -5.658400 -5.216000 -0.444100 1.227600 -6.128000 -0.814300 0.106900 -5.517500 0.811600 1.973400 -3.741400 -0.244500 0.579700 -3.069000 -1.306600 -0.102400 -3.666800 -1.641600 -0.953300 -2.940400 -2.155800 0.573000 -1.679300 -0.901600 -0.624700 -1.192800 -1.786100 -1.043800 -1.749100 0.100800 -1.629100 -0.453500 0.691300 -1.712500 -0.765300 -0.300600 0.444200 -1.324800 0.487600 0.949600 0.325100 0.360400 -0.421600 0.711300 1.266400 0.049400 1.388300 -0.518500 -0.794300 -0.296400 -1.255000 1.398400 0.088200 0.191200 -2.519600 2.494800 -0.472900 0.103600 2.172900 -0.725700 1.113900 2.918200 0.532600 0.106300 3.573000 -1.475800 -0.335500 3.089800 -2.440100 -0.496800 4.594600 -1.656000 0.646100 4.009500 -1.152500 -1.282000 5.482900 -0.550600 0.757400 6.261700 -0.788400 1.482800 4.951700 0.338300 1.099900 5.953800 -0.344800 -0.205400 !entry.BHM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.BHM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "BHM" 1 44 1 "n" 0 !entry.BHM.unit.residuesPdbSequenceNumber array int 0 !entry.BHM.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BHM.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.BNR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "HO5'" "HO" 0 1 131072 12 1 0.437230 "O5'" "OH" 0 1 131072 13 8 -0.640780 "C5'" "CI" 0 1 131072 14 6 -0.039048 "H5'" "H1" 0 1 131072 15 1 0.127816 "H5''" "H1" 0 1 131072 16 1 0.127816 "C4'" "CT" 0 1 131072 17 6 0.178286 "H4'" "H1" 0 1 131072 18 1 0.051650 "O4'" "OS" 0 1 131072 19 8 -0.459891 "C1'" "CT" 0 1 131072 20 6 0.078008 "C3'" "CT" 0 1 131072 21 6 0.074925 "H3'" "H1" 0 1 131072 22 1 0.208808 "C2'" "CT" 0 1 131072 23 6 0.106755 "H2'" "H1" 0 1 131072 24 1 -0.003217 "O2'" "OS" 0 1 131072 25 8 -0.441503 "O3'" "OS" 0 1 131072 26 8 -0.539925 "H1'" "H2" 0 1 131072 27 1 0.211109 "C6'" "CT" 0 1 131072 28 6 0.148648 "H6'" "H1" 0 1 131072 29 1 0.029625 "H6''" "H1" 0 1 131072 30 1 0.029625 "C7'" "CT" 0 1 131072 31 6 0.186111 "H7'" "H1" 0 1 131072 32 1 0.041240 "O7'" "OS" 0 1 131072 33 8 -0.375602 "H7''" "H1" 0 1 131072 34 1 0.041240 "C8'" "CT" 0 1 131072 35 6 0.074942 "H8'1" "H1" 0 1 131072 36 1 0.043557 "H8'2" "H1" 0 1 131072 37 1 0.043557 "H8'3" "H1" 0 1 131072 38 1 0.043557 !entry.BNR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.BNR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BNR.unit.childsequence single int 2 !entry.BNR.unit.connect array int 0 26 !entry.BNR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 20 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 13 14 1 14 17 1 14 15 1 14 16 1 17 19 1 17 21 1 17 18 1 19 20 1 20 23 1 20 27 1 21 23 1 21 26 1 21 22 1 23 25 1 23 24 1 25 28 1 28 31 1 28 29 1 28 30 1 31 33 1 31 32 1 31 34 1 33 35 1 35 36 1 35 37 1 35 38 1 !entry.BNR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 !entry.BNR.unit.name single str "Cpptraj" !entry.BNR.unit.positions table dbl x dbl y dbl z -0.443100 2.378400 -1.931300 -0.046500 2.803000 -3.184100 0.279300 2.072700 -3.918300 -0.056400 4.123000 -3.512800 0.260500 4.439000 -4.496900 -0.487700 5.135900 -2.575400 -0.520800 6.344900 -2.795200 -0.886100 4.643700 -1.355300 -1.200700 5.315400 -0.678600 -0.899100 3.313500 -0.981600 -1.286700 3.030900 0.154200 -4.646700 -0.063800 1.029000 -3.742300 0.175600 0.726300 -3.139800 -0.930200 0.038600 -3.771500 -1.243300 -0.797000 -3.048100 -1.781800 0.718600 -1.736900 -0.618000 -0.517800 -1.323400 -1.530200 -0.955600 -1.770300 0.393700 -1.515600 -0.446200 0.913800 -1.625300 -0.754200 -0.088800 0.530400 -1.253100 0.726200 1.057700 0.346400 0.521900 -0.361300 0.795300 1.399000 0.109100 1.347800 -0.407600 -0.779000 -0.312900 -1.080700 1.465800 0.043100 0.397600 -2.455600 2.483600 -0.434000 0.082000 2.182500 -0.683200 1.099400 2.960800 0.547100 0.082500 3.490000 -1.487200 -0.406000 2.950800 -2.423000 -0.557500 4.535500 -1.731100 0.535400 3.908100 -1.177300 -1.365200 5.487400 -0.677500 0.620900 6.277400 -0.964600 1.315700 5.019500 0.236400 0.988600 5.933700 -0.490200 -0.357100 !entry.BNR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.BNR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "BNR" 1 39 1 "n" 0 !entry.BNR.unit.residuesPdbSequenceNumber array int 0 !entry.BNR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BNR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.BTJ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.074374 "H5'" "H1" 0 1 131072 21 1 0.153444 "H5''" "H1" 0 1 131072 22 1 0.153444 "C4'" "CT" 0 1 131072 23 6 0.125868 "H4'" "H1" 0 1 131072 24 1 0.015035 "O4'" "OS" 0 1 131072 25 8 -0.436257 "C1'" "CT" 0 1 131072 26 6 0.020637 "C3'" "CT" 0 1 131072 27 6 -0.043281 "H3'" "H1" 0 1 131072 28 1 0.209963 "C2'" "CT" 0 1 131072 29 6 0.188622 "H2'" "H1" 0 1 131072 30 1 0.030388 "O3'" "OS" 0 1 131072 31 8 -0.389381 "H1'" "H2" 0 1 131072 32 1 0.216747 "O2'" "OS" 0 1 131072 33 8 -0.381122 "CM2" "CT" 0 1 131072 34 6 -0.015640 "HM'1" "H1" 0 1 131072 35 1 0.071332 "HM'2" "H1" 0 1 131072 36 1 0.071332 "HM'3" "H1" 0 1 131072 37 1 0.071332 !entry.BTJ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.BTJ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BTJ.unit.childsequence single int 2 !entry.BTJ.unit.connect array int 16 31 !entry.BTJ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 33 1 29 30 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.BTJ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.BTJ.unit.name single str "Cpptraj" !entry.BTJ.unit.positions table dbl x dbl y dbl z 1.705600 1.515000 -1.219300 2.497000 2.435700 -1.865100 2.130500 3.042900 -2.685000 3.720000 2.519200 -1.409700 3.748200 1.581700 -0.367200 4.806100 1.199600 0.538300 5.962800 1.624000 0.609100 4.433600 0.224400 1.445000 5.116200 -0.058200 2.122900 3.192100 -0.325300 1.485900 2.973100 -1.252200 2.383400 3.734500 -1.826700 2.705000 2.027100 -1.622100 2.425200 2.189900 -0.002400 0.673700 2.518500 0.963300 -0.241000 -1.393300 -1.660500 2.642600 -1.269400 -0.645300 3.723600 0.230600 -2.849700 2.830000 -1.245600 -0.885700 1.227200 -2.138900 0.158000 0.840100 -2.128800 0.951800 1.590500 -3.158800 -0.229200 0.777500 -1.768800 0.779900 -0.518100 -2.586200 1.443400 -0.808900 -0.581800 1.564700 -0.405500 0.270400 1.225100 -1.494000 -1.554300 -0.266500 -1.633200 -1.883700 -1.255500 -1.308700 -0.025500 -0.252800 -1.776000 0.362600 -0.844000 -0.946900 -2.256300 0.147500 -2.802200 -0.048700 1.797400 -2.367200 0.510600 -0.843200 -2.971600 0.541400 -0.053500 -4.158400 0.917500 -0.664000 -4.980600 1.212500 0.797500 -4.038400 -0.452300 0.301200 -4.429000 !entry.BTJ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.BTJ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "BTJ" 1 38 1 "n" 0 !entry.BTJ.unit.residuesPdbSequenceNumber array int 0 !entry.BTJ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BTJ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.BTU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.046451 "H5'" "H1" 0 1 131072 21 1 0.110175 "H5''" "H1" 0 1 131072 22 1 0.110175 "C4'" "CT" 0 1 131072 23 6 0.153680 "H4'" "H1" 0 1 131072 24 1 0.044521 "O4'" "OS" 0 1 131072 25 8 -0.547075 "C1'" "CT" 0 1 131072 26 6 -0.009110 "C3'" "CT" 0 1 131072 27 6 0.064584 "H3'" "H1" 0 1 131072 28 1 0.179989 "C2'" "CT" 0 1 131072 29 6 0.092021 "H2'" "H1" 0 1 131072 30 1 -0.003827 "O2'" "OS" 0 1 131072 31 8 -0.525202 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.718518 "H1'" "H2" 0 1 131072 34 1 0.225283 "C6'" "CT" 0 1 131072 35 6 0.128132 "H6'" "H1" 0 1 131072 36 1 0.025536 "H6''" "H1" 0 1 131072 37 1 0.025536 "C7'" "CT" 0 1 131072 38 6 0.160425 "H7'" "H1" 0 1 131072 39 1 0.035549 "O7'" "OS" 0 1 131072 40 8 -0.446806 "H7''" "H1" 0 1 131072 41 1 0.035549 "C8'" "CT" 0 1 131072 42 6 0.064599 "H8'1" "H1" 0 1 131072 43 1 0.037546 "H8'2" "H1" 0 1 131072 44 1 0.037546 "H8'3" "H1" 0 1 131072 45 1 0.037546 !entry.BTU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.BTU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BTU.unit.childsequence single int 2 !entry.BTU.unit.connect array int 16 0 !entry.BTU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 35 38 1 35 36 1 35 37 1 38 40 1 38 39 1 38 41 1 40 42 1 42 43 1 42 44 1 42 45 1 !entry.BTU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 "R" 1 "A" 45 !entry.BTU.unit.name single str "Cpptraj" !entry.BTU.unit.positions table dbl x dbl y dbl z -0.333400 1.944500 -1.883200 0.157800 2.263300 -3.131300 0.486800 1.468500 -3.790200 0.235900 3.554100 -3.548900 0.798700 3.877300 -4.928400 -0.240000 4.552200 -2.622000 -0.224300 5.840400 -2.889000 -0.587000 6.473000 -2.191700 0.124500 6.173100 -3.775100 -0.743800 4.269200 -1.432600 -0.820500 2.967500 -1.039000 -1.309200 2.761100 0.075100 1.096100 2.971100 -5.458500 1.669600 4.526800 -4.825800 0.043900 4.399000 -5.519000 -5.392900 -0.253000 1.251200 -6.628300 -0.874200 -0.225200 -5.391200 -1.347600 2.260100 -3.893900 -0.155100 0.636800 -3.263000 -1.264600 -0.002000 -3.841700 -1.568700 -0.875500 -3.229000 -2.108500 0.689400 -1.822700 -0.962400 -0.455100 -1.386900 -1.887400 -0.841900 -1.755900 0.028900 -1.474000 -0.410000 0.502300 -1.485600 -0.918200 -0.437100 0.663700 -1.446800 0.368800 1.177900 0.251400 0.177000 -0.126200 0.610100 1.075400 0.379800 1.325300 -0.750400 -0.301700 -0.539800 -1.477500 1.586000 0.269200 -1.246400 2.136300 0.137800 -0.092700 -2.220900 2.518500 -0.140600 -0.801900 2.832500 0.670300 -0.143600 2.320800 0.284800 -1.786900 3.662800 -1.163400 -0.954900 3.264300 -2.045200 -1.459200 4.259800 -1.572700 0.280200 4.429500 -0.736400 -1.604300 5.110700 -0.589600 0.859400 5.568900 -0.997300 1.761500 4.544400 0.301200 1.133600 5.902800 -0.314600 0.160600 !entry.BTU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.BTU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "BTU" 1 46 1 "n" 0 !entry.BTU.unit.residuesPdbSequenceNumber array int 0 !entry.BTU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BTU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.BXK.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 1.165356 "OP1" "O2" 0 1 131072 16 8 -0.776462 "OP2" "O2" 0 1 131072 17 8 -0.776462 "O5'" "OS" 0 1 131072 18 8 -0.495631 "C5'" "CJ" 0 1 131072 19 6 -0.006742 "H5'" "H1" 0 1 131072 20 1 0.077129 "H5''" "H1" 0 1 131072 21 1 0.077129 "C4'" "CT" 0 1 131072 22 6 0.166636 "H4'" "H1" 0 1 131072 23 1 0.120297 "O4'" "OS" 0 1 131072 24 8 -0.360635 "C1'" "CT" 0 1 131072 25 6 -0.011538 "C3'" "C7" 0 1 131072 26 6 0.072935 "H3'" "H1" 0 1 131072 27 1 0.100759 "C2'" "CT" 0 1 131072 28 6 -0.083441 "H2'" "HC" 0 1 131072 29 1 0.073447 "O3'" "OS" 0 1 131072 30 8 -0.511201 "H1'" "H2" 0 1 131072 31 1 0.199868 "H2''" "HC" 0 1 131072 32 1 0.073447 !entry.BXK.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.BXK.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BXK.unit.childsequence single int 2 !entry.BXK.unit.connect array int 15 30 !entry.BXK.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 29 1 28 32 1 !entry.BXK.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.BXK.unit.name single str "Cpptraj" !entry.BXK.unit.positions table dbl x dbl y dbl z 1.676800 1.091900 1.464500 0.956400 2.193200 1.811700 -0.038900 2.325800 1.404700 1.471300 3.139800 2.670100 0.675000 4.343400 3.034400 2.751200 2.985500 3.219300 3.272900 3.785800 3.993900 3.453400 1.862300 2.862500 4.369800 1.747800 3.256800 3.009500 0.880000 2.013100 3.756400 -0.071700 1.792900 1.231500 5.245000 2.774400 0.481600 4.344100 4.108000 -0.278000 4.354000 2.504200 -3.840400 1.889500 0.439500 -3.776900 3.118700 -0.402500 -4.016100 2.073200 1.908600 -2.425900 1.124300 0.249500 -2.013500 0.616900 -1.018900 -1.870900 1.443300 -1.718300 -2.790300 -0.037500 -1.420400 -0.702700 -0.187600 -0.937000 -0.479100 -0.587700 -1.928200 0.358600 0.671400 -0.523800 1.072000 0.051000 0.535600 -0.776300 -1.352400 0.069600 -1.806700 -1.548400 0.376600 0.045200 -0.831800 1.244300 -0.587700 -0.236700 1.904300 -0.180600 -2.536800 -0.452300 1.843900 -0.599500 0.109700 0.523000 -1.639300 1.801000 !entry.BXK.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.BXK.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "BXK" 1 33 1 "n" 0 !entry.BXK.unit.residuesPdbSequenceNumber array int 0 !entry.BXK.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BXK.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.BYJ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 0.048038 "H5'" "H1" 0 1 131072 21 1 0.058455 "H5''" "H1" 0 1 131072 22 1 0.058455 "C4'" "CT" 0 1 131072 23 6 0.091685 "H4'" "H1" 0 1 131072 24 1 0.101069 "O4'" "OS" 0 1 131072 25 8 -0.404154 "C1'" "CT" 0 1 131072 26 6 -0.010353 "C3'" "CT" 0 1 131072 27 6 0.174073 "H3'" "H1" 0 1 131072 28 1 0.052945 "C2'" "CT" 0 1 131072 29 6 0.057680 "H2'" "H1" 0 1 131072 30 1 0.083679 "O2'" "OH" 0 1 131072 31 8 -0.549650 "O3'" "OH" 0 1 131072 32 8 -0.549650 "HO3'" "HO" 0 1 131072 33 1 0.450894 "H1'" "H2" 0 1 131072 34 1 0.194401 "HO2'" "HO" 0 1 131072 35 1 0.450894 !entry.BYJ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.BYJ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BYJ.unit.childsequence single int 2 !entry.BYJ.unit.connect array int 16 0 !entry.BYJ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 !entry.BYJ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 !entry.BYJ.unit.name single str "Cpptraj" !entry.BYJ.unit.positions table dbl x dbl y dbl z -2.256000 -0.303000 -1.992300 -1.689100 -1.558500 -2.032200 -0.641800 -1.671200 -1.782700 -2.416000 -2.643600 -2.405900 -1.758700 -4.017400 -2.452800 -3.797600 -2.397300 -2.746200 -4.620400 -3.349600 -3.128800 -5.571100 -3.093600 -3.349500 -4.297400 -4.302200 -3.205500 -4.364300 -1.201700 -2.701800 -3.613000 -0.134500 -2.318500 -4.170500 0.963900 -2.257900 -0.709900 -3.963000 -2.156200 -1.818400 -4.418300 -3.465800 -2.281000 -4.697200 -1.777900 2.963000 -2.409300 -1.199700 3.625000 -2.059100 -2.489200 2.361400 -3.768400 -1.084500 1.743500 -1.365600 -1.005000 1.982200 0.027800 -0.840700 2.504500 0.419300 -1.715900 2.616400 0.187700 0.033300 0.678900 0.825000 -0.654000 0.940100 1.862800 -0.437000 -0.129200 0.809300 -1.830200 -1.503600 0.868600 -1.449300 -0.212100 0.314300 0.487600 -0.285200 -0.774500 0.448700 -1.566000 0.915500 0.085800 -2.387700 0.307100 0.472100 -1.713800 2.279200 0.487800 0.198500 0.732800 1.790500 0.977900 0.210900 2.077700 -1.949400 1.788000 -1.839600 -1.565000 2.347800 1.455100 !entry.BYJ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.BYJ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "BYJ" 1 36 1 "n" 0 !entry.BYJ.unit.residuesPdbSequenceNumber array int 0 !entry.BYJ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BYJ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.BYQ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.084135 "H5'" "H1" 0 1 131072 20 1 0.136307 "H5''" "H1" 0 1 131072 21 1 0.136307 "C4'" "CT" 0 1 131072 22 6 0.111810 "H4'" "H1" 0 1 131072 23 1 0.013356 "O4'" "OS" 0 1 131072 24 8 -0.493512 "C1'" "CT" 0 1 131072 25 6 0.037817 "C3'" "CT" 0 1 131072 26 6 -0.048961 "H3'" "H1" 0 1 131072 27 1 0.186513 "C2'" "CT" 0 1 131072 28 6 0.167556 "H2'" "H1" 0 1 131072 29 1 0.026994 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.584488 "H1'" "H2" 0 1 131072 32 1 0.192636 "O2'" "OS" 0 1 131072 33 8 -0.431141 "CM2" "CT" 0 1 131072 34 6 -0.017692 "HM'1" "H1" 0 1 131072 35 1 0.063365 "HM'2" "H1" 0 1 131072 36 1 0.063365 "HM'3" "H1" 0 1 131072 37 1 0.063365 !entry.BYQ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.BYQ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BYQ.unit.childsequence single int 2 !entry.BYQ.unit.connect array int 15 0 !entry.BYQ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 33 1 28 29 1 30 31 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.BYQ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.BYQ.unit.name single str "Cpptraj" !entry.BYQ.unit.positions table dbl x dbl y dbl z 1.884300 1.520500 -1.382000 2.655100 2.535900 -1.900300 2.326300 3.145200 -2.734500 3.808300 2.707500 -1.304200 3.796100 1.719200 -0.305400 4.705100 1.313300 0.708400 5.887400 1.859400 0.938300 6.452600 1.483400 1.684100 6.200600 2.628100 0.362300 4.423700 0.304500 1.534600 3.258700 -0.312700 1.375500 3.057900 -1.129700 2.056900 2.310900 -0.056300 0.477200 2.632000 0.990200 -0.342900 -2.154500 -0.177800 3.074400 -2.773700 1.137700 3.409800 -1.083900 -0.685600 3.980600 -1.476600 -0.017800 1.605000 -2.247900 0.328500 0.449700 -2.719300 1.303400 0.595200 -3.043700 -0.406400 0.305200 -1.422300 0.385000 -0.848900 -2.115500 0.550300 -1.675400 -0.466800 1.436800 -0.853400 0.523100 1.118500 -1.834700 -0.609000 -0.881800 -1.128900 -0.065700 -1.124700 -0.212400 0.418100 -0.388300 -2.164500 1.371500 -0.875100 -1.953700 -1.414000 -1.998600 -1.543500 -0.876100 -2.812400 -1.732000 0.303700 1.673300 -2.747900 0.114300 -0.646700 -3.549000 -1.103100 -0.135800 -4.094400 -1.151800 -0.390600 -5.154100 -1.157600 0.949100 -4.004800 -1.968700 -0.580500 -3.603200 !entry.BYQ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.BYQ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "BYQ" 1 38 1 "n" 0 !entry.BYQ.unit.residuesPdbSequenceNumber array int 0 !entry.BYQ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.BYQ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CAM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 0.045788 "H5'" "H1" 0 1 131072 20 1 0.055716 "H5''" "H1" 0 1 131072 21 1 0.055716 "C4'" "CT" 0 1 131072 22 6 0.087390 "H4'" "H1" 0 1 131072 23 1 0.096335 "O4'" "OS" 0 1 131072 24 8 -0.418463 "C1'" "CT" 0 1 131072 25 6 0.032330 "C3'" "CT" 0 1 131072 26 6 0.165919 "H3'" "H1" 0 1 131072 27 1 0.050465 "C2'" "CT" 0 1 131072 28 6 0.054978 "H2'" "H1" 0 1 131072 29 1 0.079759 "O2'" "OH" 0 1 131072 30 8 -0.562050 "O3'" "OH" 0 1 131072 31 8 -0.562050 "HO3'" "HO" 0 1 131072 32 1 0.480944 "H1'" "H2" 0 1 131072 33 1 0.164688 "HO2'" "HO" 0 1 131072 34 1 0.480944 !entry.CAM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.CAM.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CAM.unit.childsequence single int 2 !entry.CAM.unit.connect array int 15 0 !entry.CAM.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 !entry.CAM.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.CAM.unit.name single str "Cpptraj" !entry.CAM.unit.positions table dbl x dbl y dbl z -2.046800 -0.501200 -1.429200 -1.518700 -1.716300 -1.805300 -0.479000 -1.831300 -2.089200 -2.369100 -2.713300 -1.782800 -3.567400 -2.095000 -1.387600 -4.900500 -2.536300 -1.170400 -5.326400 -3.781100 -1.302900 -6.300600 -3.975900 -1.130300 -4.676800 -4.501700 -1.584800 -5.864600 -1.687100 -0.809400 -5.537300 -0.408700 -0.661300 -6.340300 0.256700 -0.371200 -4.342100 0.155700 -0.825100 -3.384000 -0.749500 -1.186300 2.331700 -2.789600 -0.066700 3.280700 -2.486300 1.038900 3.464600 -2.968600 -1.732100 1.372200 -1.499800 -0.258600 1.900300 -0.198100 -0.483100 2.487500 -0.190600 -1.402500 2.558000 0.074800 0.343600 0.795400 0.865800 -0.599900 1.275600 1.843400 -0.674600 -0.002900 0.686700 -1.771500 -1.384800 0.833700 -1.437200 -0.163000 0.905300 0.600100 -0.387400 -0.109200 0.937400 -1.420400 1.495400 -0.049300 -2.308900 1.206100 0.514900 -1.366900 2.918100 -0.204700 0.293200 1.702100 1.695800 0.993800 1.223800 2.194200 -1.896500 1.472600 -2.161300 -1.194300 3.335100 0.669300 !entry.CAM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CAM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CAM" 1 35 1 "n" 0 !entry.CAM.unit.residuesPdbSequenceNumber array int 0 !entry.CAM.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CAM.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CAU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.034140 "C6" "C1" 0 1 131072 2 6 -0.018430 "H6" "H4" 0 1 131072 3 1 0.227676 "C5" "C1" 0 1 131072 4 6 -0.525899 "H5" "HA" 0 1 131072 5 1 0.184980 "C4" "CA" 0 1 131072 6 6 0.837922 "N4" "N2" 0 1 131072 7 7 -0.984223 "H41" "H" 0 1 131072 8 1 0.428344 "H42" "H" 0 1 131072 9 1 0.428344 "N3" "NC" 0 1 131072 10 7 -0.780288 "C2" "C" 0 1 131072 11 6 0.790262 "O2" "O" 0 1 131072 12 8 -0.659438 "P" "P" 0 1 131072 13 15 0.894036 "OP1" "O2" 0 1 131072 14 8 -0.658772 "S2" "S" 0 1 131072 15 16 -0.710061 "O5'" "OS" 0 1 131072 16 8 -0.408403 "C5'" "CJ" 0 1 131072 17 6 -0.007112 "H5'" "H1" 0 1 131072 18 1 0.073084 "H5''" "H1" 0 1 131072 19 1 0.073084 "C4'" "CT" 0 1 131072 20 6 0.157896 "H4'" "H1" 0 1 131072 21 1 0.113988 "O4'" "OS" 0 1 131072 22 8 -0.380438 "C1'" "CT" 0 1 131072 23 6 -0.011956 "C3'" "C7" 0 1 131072 24 6 0.069110 "H3'" "H1" 0 1 131072 25 1 0.095474 "C2'" "CT" 0 1 131072 26 6 -0.088023 "H2'" "HC" 0 1 131072 27 1 0.069595 "O3'" "OS" 0 1 131072 28 8 -0.436476 "H1'" "H2" 0 1 131072 29 1 0.190270 "H2''" "HC" 0 1 131072 30 1 0.069595 !entry.CAU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C1" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C1" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.CAU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CAU.unit.childsequence single int 2 !entry.CAU.unit.connect array int 13 28 !entry.CAU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 29 1 24 26 1 24 28 1 24 25 1 26 27 1 26 30 1 !entry.CAU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.CAU.unit.name single str "Cpptraj" !entry.CAU.unit.positions table dbl x dbl y dbl z 2.529000 -0.536200 -1.125200 2.600000 0.607800 -1.886800 1.686200 1.130100 -2.153900 3.806600 1.083200 -2.290000 3.860400 1.983800 -2.883300 4.962100 0.353200 -1.898600 6.152500 0.754000 -2.252400 6.942500 0.204800 -1.953500 6.254600 1.588700 -2.807500 4.923700 -0.749800 -1.180800 3.711400 -1.216300 -0.782200 3.696100 -2.268700 -0.135300 -1.798800 3.234600 0.207400 -0.751700 4.135600 0.760400 -3.192400 3.074700 1.663600 -1.123400 1.776700 0.033400 -1.849700 0.682900 -0.517200 -2.121700 0.902900 -1.551200 -2.767500 0.530800 0.053800 -1.043000 -0.626300 -0.485400 -1.680800 -1.434000 -0.850700 0.100600 -0.515900 -1.330000 1.218800 -1.091500 -0.668000 -0.539800 -0.988300 0.923700 -0.967400 -0.331200 1.684300 0.965200 -0.773000 0.806900 1.206400 0.270600 1.017000 -0.809100 -2.349200 1.236600 1.206000 -2.178200 -0.805200 1.522500 -1.435500 1.470400 !entry.CAU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CAU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CAU" 1 31 1 "n" 0 !entry.CAU.unit.residuesPdbSequenceNumber array int 0 !entry.CAU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CAU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CBS.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.046486 "H5'" "H1" 0 1 131072 21 1 0.110092 "H5''" "H1" 0 1 131072 22 1 0.110092 "C4'" "CT" 0 1 131072 23 6 0.153563 "H4'" "H1" 0 1 131072 24 1 0.044488 "O4'" "OS" 0 1 131072 25 8 -0.547488 "C1'" "CT" 0 1 131072 26 6 0.019041 "C3'" "CT" 0 1 131072 27 6 0.064535 "H3'" "H1" 0 1 131072 28 1 0.179853 "C2'" "CT" 0 1 131072 29 6 0.091951 "H2'" "H1" 0 1 131072 30 1 -0.003830 "O2'" "OS" 0 1 131072 31 8 -0.525598 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.717868 "H1'" "H2" 0 1 131072 34 1 0.199978 "C6'" "CT" 0 1 131072 35 6 0.128035 "H6'" "H1" 0 1 131072 36 1 0.025517 "H6''" "H1" 0 1 131072 37 1 0.025517 "C7'" "CT" 0 1 131072 38 6 0.160304 "H7'" "H1" 0 1 131072 39 1 0.035522 "O7'" "OS" 0 1 131072 40 8 -0.447144 "H7''" "H1" 0 1 131072 41 1 0.035522 "C8'" "CT" 0 1 131072 42 6 0.064550 "H8'1" "H1" 0 1 131072 43 1 0.037517 "H8'2" "H1" 0 1 131072 44 1 0.037517 "H8'3" "H1" 0 1 131072 45 1 0.037517 !entry.CBS.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.CBS.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CBS.unit.childsequence single int 2 !entry.CBS.unit.connect array int 16 0 !entry.CBS.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 35 38 1 35 36 1 35 37 1 38 40 1 38 39 1 38 41 1 40 42 1 42 43 1 42 44 1 42 45 1 !entry.CBS.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 "R" 1 "A" 45 !entry.CBS.unit.name single str "Cpptraj" !entry.CBS.unit.positions table dbl x dbl y dbl z -0.505500 2.119300 -0.845600 -1.760700 2.657000 -1.008000 -2.612000 2.055700 -1.304900 -1.834000 3.942900 -0.771700 -0.517600 4.290500 -0.431200 0.075100 5.557000 -0.072000 -0.454500 6.667500 0.023400 1.431900 5.477700 0.187200 1.907800 6.331600 0.409500 2.145100 4.324500 0.109800 3.425500 4.388600 0.375700 3.775100 5.103800 0.995500 3.957000 3.541800 0.245000 1.644600 3.137000 -0.225200 0.299800 3.178500 -0.480300 -5.507900 -0.188000 -0.707700 -6.034700 -0.692500 -2.594000 -5.965400 -1.313400 0.152300 -3.886600 -0.154200 -0.642100 -3.094100 -1.283800 -1.006200 -3.264700 -1.534400 -2.054100 -3.388100 -2.143400 -0.401400 -1.587900 -1.047500 -0.800700 -1.065500 -1.984800 -1.007100 -1.070500 -0.053100 -1.682800 -0.073400 0.703000 -0.985300 -1.231200 -0.608500 0.624400 -1.950000 0.149100 0.948100 0.132200 0.062900 0.404500 0.301400 0.821700 1.172300 1.201300 -0.889300 0.397800 -1.202800 -1.716600 1.545300 -0.790900 -1.491000 2.434800 0.871100 0.691800 -1.532100 2.494200 -0.284500 0.448600 2.575300 0.320100 1.354000 2.645200 0.356800 -0.420300 3.597000 -1.358600 0.471800 3.307700 -2.127800 1.189800 4.868700 -0.843200 0.873200 3.672100 -1.825100 -0.512600 5.480900 -0.017500 -0.110600 6.463800 0.295800 0.243600 4.879000 0.873400 -0.295300 5.605800 -0.570800 -1.043000 !entry.CBS.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CBS.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CBS" 1 46 1 "n" 0 !entry.CBS.unit.residuesPdbSequenceNumber array int 0 !entry.CBS.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CBS.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CGI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.034140 "C6" "C1" 0 1 131072 2 6 -0.018430 "H6" "H4" 0 1 131072 3 1 0.227676 "C5" "C1" 0 1 131072 4 6 -0.525899 "H5" "HA" 0 1 131072 5 1 0.184980 "C4" "CA" 0 1 131072 6 6 0.837922 "N4" "N2" 0 1 131072 7 7 -0.984223 "H41" "H" 0 1 131072 8 1 0.428344 "H42" "H" 0 1 131072 9 1 0.428344 "N3" "NC" 0 1 131072 10 7 -0.780288 "C2" "C" 0 1 131072 11 6 0.790262 "O2" "O" 0 1 131072 12 8 -0.659438 "P" "P" 0 1 131072 13 15 0.894036 "OP1" "O2" 0 1 131072 14 8 -0.658772 "S2" "S" 0 1 131072 15 16 -0.710061 "O5'" "OS" 0 1 131072 16 8 -0.408403 "C5'" "CJ" 0 1 131072 17 6 -0.008366 "H5'" "H1" 0 1 131072 18 1 0.059379 "H5''" "H1" 0 1 131072 19 1 0.059379 "C4'" "CT" 0 1 131072 20 6 0.128288 "H4'" "H1" 0 1 131072 21 1 0.092613 "O4'" "OS" 0 1 131072 22 8 -0.447525 "C1'" "CT" 0 1 131072 23 6 -0.014065 "C3'" "C7" 0 1 131072 24 6 0.056150 "H3'" "H1" 0 1 131072 25 1 0.077571 "C2'" "CT" 0 1 131072 26 6 -0.103545 "H2'" "HC" 0 1 131072 27 1 0.056544 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.540878 "H1'" "H2" 0 1 131072 30 1 0.154591 "H2''" "HC" 0 1 131072 31 1 0.056544 !entry.CGI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C1" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C1" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.CGI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CGI.unit.childsequence single int 2 !entry.CGI.unit.connect array int 13 0 !entry.CGI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 28 1 24 25 1 26 27 1 26 31 1 28 29 1 !entry.CGI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.CGI.unit.name single str "Cpptraj" !entry.CGI.unit.positions table dbl x dbl y dbl z 2.582600 -0.513100 -1.213300 2.690800 0.674700 -1.899600 1.792200 1.233100 -2.143600 3.913100 1.146500 -2.257100 3.995300 2.081400 -2.790900 5.045900 0.365700 -1.899200 6.249900 0.759900 -2.212400 7.023100 0.174000 -1.940200 6.378600 1.625600 -2.711700 4.972600 -0.780300 -1.255300 3.744400 -1.242900 -0.902100 3.699800 -2.336000 -0.327300 -1.892900 3.204200 0.259900 -0.898600 4.100700 0.910000 -3.370300 2.966700 1.620300 -1.180800 1.765400 0.067900 -1.849900 0.688300 -0.579300 -2.098800 0.972600 -1.603400 -2.779800 0.470900 -0.050800 -1.003700 -0.597900 -0.615700 -1.612800 -1.392800 -1.051800 0.152300 -0.413100 -1.431300 1.252500 -1.063900 -0.810300 -0.519200 -1.045300 0.778400 -0.932100 -0.420600 1.574400 0.990600 -0.849500 0.681500 1.249400 0.171300 0.968400 -0.794900 -2.427300 1.020300 -1.733800 -2.574500 1.294600 1.213600 -2.135800 -1.027500 1.534200 -1.566900 1.297600 !entry.CGI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CGI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CGI" 1 32 1 "n" 0 !entry.CGI.unit.residuesPdbSequenceNumber array int 0 !entry.CGI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CGI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CJG.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.894036 "OP1" "O2" 0 1 131072 14 8 -0.658772 "S2" "S" 0 1 131072 15 16 -0.710061 "O5'" "OS" 0 1 131072 16 8 -0.408403 "C5'" "CI" 0 1 131072 17 6 -0.064595 "H5'" "H1" 0 1 131072 18 1 0.134401 "H5''" "H1" 0 1 131072 19 1 0.134401 "C4'" "CT" 0 1 131072 20 6 0.204128 "H4'" "H1" 0 1 131072 21 1 0.043139 "O4'" "OS" 0 1 131072 22 8 -0.478343 "C1'" "CT" 0 1 131072 23 6 0.007279 "C3'" "CT" 0 1 131072 24 6 0.105969 "H3'" "H1" 0 1 131072 25 1 0.191782 "C2'" "CT" 0 1 131072 26 6 0.030568 "H2'" "H1" 0 1 131072 27 1 0.073018 "F2'" "F" 0 1 131072 28 9 -0.237544 "O3'" "OS" 0 1 131072 29 8 -0.379892 "H1'" "H2" 0 1 131072 30 1 0.223779 !entry.CJG.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.CJG.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CJG.unit.childsequence single int 2 !entry.CJG.unit.connect array int 13 29 !entry.CJG.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 !entry.CJG.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.CJG.unit.name single str "Cpptraj" !entry.CJG.unit.positions table dbl x dbl y dbl z 0.262600 -2.016800 0.276300 1.027100 -1.799100 1.402600 1.115000 -0.806500 1.823200 1.692800 -2.825700 1.989100 2.294400 -2.645700 2.867400 1.573500 -4.110000 1.394600 2.187900 -5.141200 1.910400 2.076800 -6.033600 1.456200 2.755200 -5.024900 2.734900 0.852200 -4.350000 0.319400 0.193200 -3.314700 -0.264200 -0.506300 -3.578900 -1.247500 4.520100 0.338900 -0.183500 4.868900 -0.366000 1.078900 5.148800 2.242900 0.075000 2.904200 0.383800 -0.265200 2.222900 1.079400 -1.308900 2.537300 0.698200 -2.282800 2.466500 2.143300 -1.265300 0.697300 0.927200 -1.202800 0.238000 1.568900 -1.957500 0.303600 -0.413600 -1.486000 -0.496000 -0.928700 -0.425700 0.145400 1.329200 0.174800 0.933400 1.241200 0.923700 -0.933500 0.268700 0.432200 -0.996200 0.011500 1.490800 -2.179200 0.684300 -0.013800 -0.377800 2.654700 0.180900 -1.405300 -1.376200 -0.842900 !entry.CJG.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CJG.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CJG" 1 31 1 "n" 0 !entry.CJG.unit.residuesPdbSequenceNumber array int 0 !entry.CJG.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CJG.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CLU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.034140 "C6" "C1" 0 1 131072 2 6 -0.018430 "H6" "H4" 0 1 131072 3 1 0.227676 "C5" "C1" 0 1 131072 4 6 -0.525899 "H5" "HA" 0 1 131072 5 1 0.184980 "C4" "CA" 0 1 131072 6 6 0.837922 "N4" "N2" 0 1 131072 7 7 -0.984223 "H41" "H" 0 1 131072 8 1 0.428344 "H42" "H" 0 1 131072 9 1 0.428344 "N3" "NC" 0 1 131072 10 7 -0.780288 "C2" "C" 0 1 131072 11 6 0.790262 "O2" "O" 0 1 131072 12 8 -0.659438 "P" "P" 0 1 131072 13 15 0.893844 "S1" "S" 0 1 131072 14 16 -0.709805 "OP2" "O2" 0 1 131072 15 8 -0.658489 "O5'" "OS" 0 1 131072 16 8 -0.408750 "C5'" "CJ" 0 1 131072 17 6 -0.007110 "H5'" "H1" 0 1 131072 18 1 0.073101 "H5''" "H1" 0 1 131072 19 1 0.073101 "C4'" "CT" 0 1 131072 20 6 0.157932 "H4'" "H1" 0 1 131072 21 1 0.114014 "O4'" "OS" 0 1 131072 22 8 -0.380356 "C1'" "CT" 0 1 131072 23 6 -0.011954 "C3'" "C7" 0 1 131072 24 6 0.069126 "H3'" "H1" 0 1 131072 25 1 0.095496 "C2'" "CT" 0 1 131072 26 6 -0.088004 "H2'" "HC" 0 1 131072 27 1 0.069610 "O3'" "OS" 0 1 131072 28 8 -0.436789 "H1'" "H2" 0 1 131072 29 1 0.190314 "H2''" "HC" 0 1 131072 30 1 0.069610 !entry.CLU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C1" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C1" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.CLU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CLU.unit.childsequence single int 2 !entry.CLU.unit.connect array int 13 28 !entry.CLU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 29 1 24 26 1 24 28 1 24 25 1 26 27 1 26 30 1 !entry.CLU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.CLU.unit.name single str "Cpptraj" !entry.CLU.unit.positions table dbl x dbl y dbl z 2.514300 -0.539000 -1.131900 2.590600 0.632800 -1.849500 1.677500 1.153000 -2.123100 3.801200 1.137800 -2.201300 3.859100 2.060100 -2.760000 4.955400 0.408700 -1.804400 6.149500 0.837000 -2.110200 6.938400 0.287100 -1.809500 6.255400 1.692500 -2.631900 4.912300 -0.720300 -1.128400 3.696000 -1.216200 -0.781000 3.677300 -2.292000 -0.173700 -1.921100 3.114200 0.221000 -3.353000 2.872300 1.627900 -0.907900 4.011500 0.839300 -1.213300 1.676600 0.011000 -1.902600 0.592200 -0.602000 -2.148800 0.846900 -1.634500 -2.833500 0.402000 -0.064600 -1.072800 -0.702800 -0.596000 -1.684800 -1.507200 -1.009700 0.092000 -0.540800 -1.402300 1.199700 -1.127600 -0.732600 -0.603000 -1.109600 0.812400 -1.060900 -0.487000 1.584300 0.901300 -0.869000 0.745700 1.121100 0.169100 1.001500 -0.860100 -2.484700 1.067800 1.205400 -2.208300 -0.911400 1.450200 -1.548500 1.398900 !entry.CLU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CLU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CLU" 1 31 1 "n" 0 !entry.CLU.unit.residuesPdbSequenceNumber array int 0 !entry.CLU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CLU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CMX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.085391 "H5'" "H1" 0 1 131072 20 1 0.134102 "H5''" "H1" 0 1 131072 21 1 0.134102 "C4'" "CT" 0 1 131072 22 6 0.110002 "H4'" "H1" 0 1 131072 23 1 0.013140 "O4'" "OS" 0 1 131072 24 8 -0.500878 "C1'" "CT" 0 1 131072 25 6 -0.012467 "C3'" "CT" 0 1 131072 26 6 -0.049692 "H3'" "H1" 0 1 131072 27 1 0.183496 "C2'" "CT" 0 1 131072 28 6 0.164845 "H2'" "H1" 0 1 131072 29 1 0.026557 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.674628 "H1'" "H2" 0 1 131072 32 1 0.184503 "O2'" "OS" 0 1 131072 33 8 -0.437576 "CM2" "CT" 0 1 131072 34 6 -0.017957 "HM'1" "H1" 0 1 131072 35 1 0.062340 "HM'2" "H1" 0 1 131072 36 1 0.062340 "HM'3" "H1" 0 1 131072 37 1 0.062340 !entry.CMX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.CMX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CMX.unit.childsequence single int 2 !entry.CMX.unit.connect array int 15 0 !entry.CMX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 33 1 28 29 1 30 31 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.CMX.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.CMX.unit.name single str "Cpptraj" !entry.CMX.unit.positions table dbl x dbl y dbl z 0.892200 0.874200 1.611800 -0.060000 0.764400 2.578700 -1.101300 0.693300 2.295800 0.274800 0.751100 3.914400 -0.782000 0.640500 4.956600 1.613600 0.840900 4.316500 1.986500 0.834800 5.488500 2.557100 0.938600 3.326100 3.518000 1.001400 3.610800 2.300300 0.959500 1.977800 3.258800 1.054400 1.213700 -0.593200 -0.234100 5.580600 -1.768000 0.540500 4.500900 -0.772500 1.532300 5.584800 -4.736300 0.509800 1.764000 -5.949200 -0.868800 0.917300 -4.563700 0.074900 3.176300 -3.288300 0.374900 1.051800 -3.087300 0.727900 -0.316500 -3.381200 1.766100 -0.483500 -3.706600 0.093100 -0.953700 -1.623300 0.566100 -0.755900 -1.561800 0.796500 -1.820400 -0.769000 1.463200 -0.057100 0.509100 0.851000 0.135800 -1.067000 -0.842900 -0.518200 -1.423800 -1.185300 0.456700 0.446400 -0.590400 -0.408300 0.851500 -1.271300 0.343400 -1.454200 -1.774800 -1.548000 -1.090700 -2.700800 -1.418600 1.263000 1.391800 -0.439800 1.218100 -0.777600 -1.609600 0.907000 0.027900 -2.746900 1.620900 -0.187500 -3.543200 0.971300 1.090500 -2.510500 -0.091700 -0.197600 -3.120900 !entry.CMX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CMX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CMX" 1 38 1 "n" 0 !entry.CMX.unit.residuesPdbSequenceNumber array int 0 !entry.CMX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CMX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CPG.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.086322 "H5'" "H1" 0 1 131072 21 1 0.132466 "H5''" "H1" 0 1 131072 22 1 0.132466 "C4'" "CT" 0 1 131072 23 6 0.108660 "H4'" "H1" 0 1 131072 24 1 0.012980 "O4'" "OS" 0 1 131072 25 8 -0.506343 "C1'" "CT" 0 1 131072 26 6 0.017816 "C3'" "CT" 0 1 131072 27 6 -0.050234 "H3'" "H1" 0 1 131072 28 1 0.181258 "C2'" "CT" 0 1 131072 29 6 0.162835 "H2'" "H1" 0 1 131072 30 1 0.026233 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.665268 "H1'" "H2" 0 1 131072 33 1 0.187115 "O2'" "OS" 0 1 131072 34 8 -0.442350 "CM2" "CT" 0 1 131072 35 6 -0.018152 "HM'1" "H1" 0 1 131072 36 1 0.061580 "HM'2" "H1" 0 1 131072 37 1 0.061580 "HM'3" "H1" 0 1 131072 38 1 0.061580 !entry.CPG.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.CPG.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CPG.unit.childsequence single int 2 !entry.CPG.unit.connect array int 16 0 !entry.CPG.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 34 1 29 30 1 31 32 1 34 35 1 35 36 1 35 37 1 35 38 1 !entry.CPG.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 !entry.CPG.unit.name single str "Cpptraj" !entry.CPG.unit.positions table dbl x dbl y dbl z 1.969200 1.543400 -1.198000 2.808600 2.539700 -1.636800 2.538700 3.209800 -2.444900 3.951700 2.608300 -1.005200 3.867300 1.576600 -0.058900 4.800400 1.137500 0.951600 5.919700 1.579900 1.225000 4.336300 0.077600 1.707400 4.917500 -0.254900 2.453700 3.122800 -0.499700 1.525000 2.802500 -1.454100 2.361100 3.346900 -2.301900 2.360000 1.835500 -1.491200 2.670400 2.237100 -0.137000 0.600400 2.656900 0.917400 -0.169000 -1.631100 -0.936600 2.987800 -1.987000 0.300800 3.735000 -0.021400 -1.706600 3.938600 -1.123400 -0.489400 1.517700 -2.015600 0.010500 0.522100 -2.489400 0.929600 0.873000 -2.800900 -0.724100 0.330700 -1.303800 0.303700 -0.811900 -2.066900 0.550200 -1.552500 -0.403900 1.402400 -0.721900 0.607700 1.234500 -1.720700 -0.474400 -0.877300 -1.330900 0.102900 -1.266000 -0.489200 0.515000 -0.196700 -2.291700 1.482800 -0.691000 -2.185200 -1.279600 -1.922700 -1.910700 -0.748600 -2.698400 -2.258000 0.412900 1.928900 -2.538400 0.174700 -0.226600 -3.691500 -1.058400 0.363000 -4.107500 -1.141200 0.285800 -5.192800 -1.107400 1.418300 -3.838600 -1.908800 -0.158600 -3.668200 !entry.CPG.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CPG.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CPG" 1 39 1 "n" 0 !entry.CPG.unit.residuesPdbSequenceNumber array int 0 !entry.CPG.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CPG.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CPZ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.045589 "H5'" "H1" 0 1 131072 20 1 0.112228 "H5''" "H1" 0 1 131072 21 1 0.112228 "C4'" "CT" 0 1 131072 22 6 0.156544 "H4'" "H1" 0 1 131072 23 1 0.045351 "O4'" "OS" 0 1 131072 24 8 -0.536928 "C1'" "CT" 0 1 131072 25 6 0.040040 "C3'" "CT" 0 1 131072 26 6 0.065788 "H3'" "H1" 0 1 131072 27 1 0.183343 "C2'" "CT" 0 1 131072 28 6 0.093736 "H2'" "H1" 0 1 131072 29 1 -0.003756 "O2'" "OS" 0 1 131072 30 8 -0.515461 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.636558 "H1'" "H2" 0 1 131072 33 1 0.203961 "C6'" "CT" 0 1 131072 34 6 0.130520 "H6'" "H1" 0 1 131072 35 1 0.026012 "H6''" "H1" 0 1 131072 36 1 0.026012 "C7'" "CT" 0 1 131072 37 6 0.163415 "H7'" "H1" 0 1 131072 38 1 0.036211 "O7'" "OS" 0 1 131072 39 8 -0.438520 "H7''" "H1" 0 1 131072 40 1 0.036211 "C8'" "CT" 0 1 131072 41 6 0.065803 "H8'1" "H1" 0 1 131072 42 1 0.038245 "H8'2" "H1" 0 1 131072 43 1 0.038245 "H8'3" "H1" 0 1 131072 44 1 0.038245 !entry.CPZ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.CPZ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CPZ.unit.childsequence single int 2 !entry.CPZ.unit.connect array int 15 0 !entry.CPZ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.CPZ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.CPZ.unit.name single str "Cpptraj" !entry.CPZ.unit.positions table dbl x dbl y dbl z -0.259100 2.036500 -1.215100 -1.473500 2.643100 -1.443200 -2.378000 2.075100 -1.628900 -1.439700 3.953700 -1.410000 -0.086000 4.228000 -1.145300 0.688400 5.407800 -0.979400 0.224000 6.644000 -1.045600 0.870700 7.407100 -0.917200 -0.757000 6.797700 -1.231800 1.999900 5.350900 -0.737200 2.561800 4.150000 -0.657700 3.626300 4.135500 -0.462500 1.977300 2.960700 -0.789200 0.636900 3.067500 -1.029300 -5.410200 0.191100 -0.657000 -5.801700 -0.146800 -2.055900 -5.763700 1.549500 -0.153700 -3.791800 0.093900 -0.589900 -3.100900 -1.134400 -0.831200 -3.322100 -1.494900 -1.838300 -3.439200 -1.891900 -0.120300 -1.573600 -0.996900 -0.692900 -1.129000 -1.990600 -0.783900 -1.013700 -0.174000 -1.713000 0.062600 0.587300 -1.155900 -1.137700 -0.388400 0.645300 -1.787800 0.458600 0.872400 0.258200 0.140800 0.307400 0.509200 0.979600 0.960600 1.237900 -0.895300 0.412700 -1.136000 -1.316900 1.740700 -0.317900 -1.886700 1.738100 0.986500 0.415200 -1.712700 2.574700 -0.395800 0.385200 2.719000 0.289300 1.222600 2.760900 0.137900 -0.547300 3.585900 -1.548000 0.508400 3.221000 -2.239600 1.268900 4.886000 -1.107900 0.907100 3.641300 -2.086000 -0.439700 5.571600 -0.375300 -0.101800 6.571300 -0.122700 0.253900 5.042500 0.550700 -0.332000 5.664400 -0.975500 -1.008600 !entry.CPZ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CPZ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CPZ" 1 45 1 "n" 0 !entry.CPZ.unit.residuesPdbSequenceNumber array int 0 !entry.CPZ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CPZ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CQB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 1.165356 "OP1" "O2" 0 1 131072 13 8 -0.776462 "OP2" "O2" 0 1 131072 14 8 -0.776462 "O5'" "OS" 0 1 131072 15 8 -0.495631 "C5'" "CJ" 0 1 131072 16 6 -0.008180 "H5'" "H1" 0 1 131072 17 1 0.061410 "H5''" "H1" 0 1 131072 18 1 0.061410 "C4'" "CT" 0 1 131072 19 6 0.132675 "H4'" "H1" 0 1 131072 20 1 0.095780 "O4'" "OS" 0 1 131072 21 8 -0.437584 "C1'" "CT" 0 1 131072 22 6 0.054894 "C3'" "C7" 0 1 131072 23 6 0.058071 "H3'" "H1" 0 1 131072 24 1 0.080224 "C2'" "CT" 0 1 131072 25 6 -0.101245 "H2'" "HC" 0 1 131072 26 1 0.058478 "O3'" "OH" 0 1 131072 27 8 -0.400000 "HO3'" "HO" 0 1 131072 28 1 0.445468 "H1'" "H2" 0 1 131072 29 1 0.148557 "H2''" "HC" 0 1 131072 30 1 0.058478 !entry.CQB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.CQB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CQB.unit.childsequence single int 2 !entry.CQB.unit.connect array int 12 0 !entry.CQB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 15 1 12 13 1 12 14 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 27 1 23 24 1 25 26 1 25 30 1 27 28 1 !entry.CQB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.CQB.unit.name single str "Cpptraj" !entry.CQB.unit.positions table dbl x dbl y dbl z 2.532400 -0.350800 -1.099300 2.529400 0.990800 -1.419600 1.583800 1.524000 -1.431100 3.688100 1.638000 -1.718600 3.671900 2.688300 -1.972700 4.963400 0.953500 -1.704000 6.050200 1.464200 -1.967500 4.892100 -0.375100 -1.351500 5.758300 -0.881600 -1.316200 3.737800 -1.064900 -1.034000 3.814000 -2.254200 -0.713400 -1.849700 3.117700 0.219400 -2.149700 3.694700 -1.123200 -0.935900 3.890300 1.109700 -1.132300 1.687500 -0.035500 -1.826000 0.603400 -0.650200 -2.065900 0.859000 -1.684200 -2.764300 0.428500 -0.119300 -1.021100 -0.711600 -0.641000 -1.654400 -1.497200 -1.059200 0.146200 -0.581300 -1.452100 1.271400 -1.048300 -0.718400 -0.566800 -1.129100 0.772400 -1.070300 -0.548500 1.549200 0.924400 -0.814400 0.751400 1.086900 0.229700 1.023400 -0.747800 -2.526400 0.994600 -1.689500 -2.732300 1.175200 1.374200 -2.124300 -0.885400 1.493400 -1.472900 1.409300 !entry.CQB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CQB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CQB" 1 31 1 "n" 0 !entry.CQB.unit.residuesPdbSequenceNumber array int 0 !entry.CQB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CQB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CQN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 1.166744 "OP1" "O2" 0 1 131072 13 8 -0.775638 "OP2" "O2" 0 1 131072 14 8 -0.775638 "O5'" "OS" 0 1 131072 15 8 -0.498667 "C5'" "CI" 0 1 131072 16 6 -0.084367 "H5'" "H1" 0 1 131072 17 1 0.135899 "H5''" "H1" 0 1 131072 18 1 0.135899 "C4'" "CT" 0 1 131072 19 6 0.111476 "H4'" "H1" 0 1 131072 20 1 0.013316 "O4'" "OS" 0 1 131072 21 8 -0.494875 "C1'" "CT" 0 1 131072 22 6 0.064498 "C3'" "CT" 0 1 131072 23 6 -0.049097 "H3'" "H1" 0 1 131072 24 1 0.185955 "C2'" "CT" 0 1 131072 25 6 0.167054 "H2'" "H1" 0 1 131072 26 1 0.026913 "O3'" "OH" 0 1 131072 27 8 -0.400000 "HO3'" "HO" 0 1 131072 28 1 0.581758 "H1'" "H2" 0 1 131072 29 1 0.174547 "O2'" "OS" 0 1 131072 30 8 -0.432331 "CM2" "CT" 0 1 131072 31 6 -0.017741 "HM'1" "H1" 0 1 131072 32 1 0.063176 "HM'2" "H1" 0 1 131072 33 1 0.063176 "HM'3" "H1" 0 1 131072 34 1 0.063176 !entry.CQN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.CQN.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CQN.unit.childsequence single int 2 !entry.CQN.unit.connect array int 12 0 !entry.CQN.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 15 1 12 13 1 12 14 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 27 1 23 24 1 25 30 1 25 26 1 27 28 1 30 31 1 31 32 1 31 33 1 31 34 1 !entry.CQN.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.CQN.unit.name single str "Cpptraj" !entry.CQN.unit.positions table dbl x dbl y dbl z 1.697200 1.653700 -0.934200 2.336100 2.711100 -1.551100 1.940700 3.103300 -2.482700 3.452600 3.268900 -1.010300 3.942000 4.094300 -1.508200 4.014700 2.789700 0.232600 5.020100 3.236400 0.781000 3.320900 1.749000 0.802600 3.676300 1.391900 1.671000 2.180400 1.157500 0.293300 1.679000 0.223900 0.923700 -3.013600 -0.014800 2.864200 -3.711700 1.297300 2.993900 -2.104900 -0.423400 3.974400 -2.092700 0.073700 1.526900 -2.657600 0.307700 0.232600 -3.185800 1.264200 0.224000 -3.383800 -0.475300 0.000300 -1.611700 0.329000 -0.896800 -2.145000 0.416200 -1.845100 -0.712100 1.423400 -0.789100 0.451700 1.099700 -1.552900 -0.715700 -0.912700 -0.942000 -0.352300 -1.085000 0.074000 0.474400 -0.428900 -1.792500 1.387500 -0.853100 -1.373000 -1.388400 -2.084600 -1.432500 -0.797900 -2.882900 -1.463900 0.344300 1.568200 -2.530400 0.454000 -0.787000 -3.188000 -0.654700 -0.378000 -3.991500 -0.491700 -0.712900 -5.017000 -0.762700 0.706400 -4.005000 -1.583000 -0.826000 -3.637300 !entry.CQN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CQN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CQN" 1 35 1 "n" 0 !entry.CQN.unit.residuesPdbSequenceNumber array int 0 !entry.CQN.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CQN.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CSG.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.894036 "OP1" "O2" 0 1 131072 13 8 -0.658772 "S2" "S" 0 1 131072 14 16 -0.710061 "O5'" "OS" 0 1 131072 15 8 -0.408403 "C5'" "CI" 0 1 131072 16 6 -0.041415 "H5'" "H1" 0 1 131072 17 1 0.122175 "H5''" "H1" 0 1 131072 18 1 0.122175 "C4'" "CT" 0 1 131072 19 6 0.170419 "H4'" "H1" 0 1 131072 20 1 0.049371 "O4'" "OS" 0 1 131072 21 8 -0.487766 "C1'" "CT" 0 1 131072 22 6 0.074566 "C3'" "CT" 0 1 131072 23 6 0.071619 "H3'" "H1" 0 1 131072 24 1 0.199594 "C2'" "CT" 0 1 131072 25 6 0.102044 "H2'" "H1" 0 1 131072 26 1 -0.003412 "O2'" "OS" 0 1 131072 27 8 -0.468264 "O3'" "OS" 0 1 131072 28 8 -0.378444 "H1'" "H2" 0 1 131072 29 1 0.201793 "C6'" "CT" 0 1 131072 30 6 0.142088 "H6'" "H1" 0 1 131072 31 1 0.028317 "H6''" "H1" 0 1 131072 32 1 0.028317 "C7'" "CT" 0 1 131072 33 6 0.177899 "H7'" "H1" 0 1 131072 34 1 0.039420 "O7'" "OS" 0 1 131072 35 8 -0.398368 "H7''" "H1" 0 1 131072 36 1 0.039420 "C8'" "CT" 0 1 131072 37 6 0.071635 "H8'1" "H1" 0 1 131072 38 1 0.041635 "H8'2" "H1" 0 1 131072 39 1 0.041635 "H8'3" "H1" 0 1 131072 40 1 0.041635 !entry.CSG.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.CSG.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CSG.unit.childsequence single int 2 !entry.CSG.unit.connect array int 12 28 !entry.CSG.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 27 30 1 30 33 1 30 31 1 30 32 1 33 35 1 33 34 1 33 36 1 35 37 1 37 38 1 37 39 1 37 40 1 !entry.CSG.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 !entry.CSG.unit.name single str "Cpptraj" !entry.CSG.unit.positions table dbl x dbl y dbl z -0.504900 2.313200 -1.894700 -0.113100 2.831900 -3.112800 0.266900 2.164500 -3.879900 -0.195200 4.165800 -3.366200 0.118900 4.556000 -4.324300 -0.701200 5.095800 -2.381500 -0.801800 6.311600 -2.532700 -1.090100 4.511600 -1.199500 -1.454800 5.123500 -0.492000 -1.030900 3.163400 -0.902200 -1.417600 2.794400 0.208900 -5.155600 -0.529900 1.196700 -6.110500 -0.684700 0.065800 -5.696000 1.178600 2.132700 -3.688500 -0.278300 0.558300 -3.024200 -1.285900 -0.202300 -3.629800 -1.555600 -1.070000 -2.892100 -2.180600 0.410200 -1.640000 -0.838700 -0.701000 -1.152300 -1.688700 -1.184800 -1.719800 0.232500 -1.630100 -0.426600 0.835700 -1.674600 -0.722400 -0.312200 0.402700 -1.278400 0.430600 0.975400 0.360800 0.415100 -0.416000 0.744600 1.285900 0.119000 1.425500 -0.430300 -0.855000 -0.243300 -1.334500 1.272000 0.111900 0.400600 -2.520500 2.533800 -0.449100 0.042000 2.213700 -0.776600 1.031300 2.955500 0.554200 0.118800 3.613400 -1.415000 -0.471300 3.130100 -2.362900 -0.711400 4.631100 -1.674600 0.496700 4.054000 -1.017400 -1.387300 5.516800 -0.580600 0.702300 6.293100 -0.875900 1.409100 4.982200 0.276200 1.114500 5.991100 -0.295400 -0.238200 !entry.CSG.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CSG.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CSG" 1 41 1 "n" 0 !entry.CSG.unit.residuesPdbSequenceNumber array int 0 !entry.CSG.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CSG.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CST.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 0.046073 "H5'" "H1" 0 1 131072 21 1 0.056064 "H5''" "H1" 0 1 131072 22 1 0.056064 "C4'" "CT" 0 1 131072 23 6 0.087936 "H4'" "H1" 0 1 131072 24 1 0.096936 "O4'" "OS" 0 1 131072 25 8 -0.416645 "C1'" "CT" 0 1 131072 26 6 0.015771 "C3'" "CT" 0 1 131072 27 6 0.166954 "H3'" "H1" 0 1 131072 28 1 0.050780 "C2'" "CT" 0 1 131072 29 6 0.055321 "H2'" "H1" 0 1 131072 30 1 0.080257 "O2'" "OH" 0 1 131072 31 8 -0.560450 "O3'" "OH" 0 1 131072 32 8 -0.560450 "HO3'" "HO" 0 1 131072 33 1 0.484084 "H1'" "H2" 0 1 131072 34 1 0.165633 "HO2'" "HO" 0 1 131072 35 1 0.484084 !entry.CST.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.CST.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CST.unit.childsequence single int 2 !entry.CST.unit.connect array int 16 0 !entry.CST.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 !entry.CST.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 !entry.CST.unit.name single str "Cpptraj" !entry.CST.unit.positions table dbl x dbl y dbl z -1.980500 -0.786000 -0.967700 -1.402900 -2.030400 -1.067100 -0.358100 -2.164300 -1.321900 -2.218900 -3.026400 -0.828900 -3.440700 -2.394300 -0.553200 -4.739800 -2.927000 -0.216600 -5.089100 -4.102200 -0.076100 -5.703900 -1.952600 -0.028100 -6.620700 -2.258500 0.239100 -5.460500 -0.622000 -0.149500 -6.461900 0.196800 0.053700 -7.405700 -0.111000 -0.126200 -6.250400 1.183500 0.029500 -4.279300 -0.085200 -0.449400 -3.300400 -1.023500 -0.641400 3.028000 -2.500700 -0.160700 2.185200 -4.152400 0.644000 3.395800 -2.880400 -1.551600 1.866600 -1.383000 -0.259100 2.152800 -0.065800 -0.707800 2.568900 -0.103100 -1.716200 2.895900 0.387100 -0.049100 0.900900 0.828100 -0.726900 1.215000 1.843500 -0.977300 -0.042300 0.410000 -1.714300 -1.364800 0.550300 -1.190200 0.146100 0.888600 0.609800 0.071300 -0.110500 1.045600 -1.244900 1.323700 0.132100 -2.010700 1.015300 0.847700 -1.340100 2.727100 -0.135700 0.694100 1.805900 1.559200 1.499200 1.423100 1.976100 -1.999000 1.108900 -1.882200 -1.084200 3.232200 0.669100 !entry.CST.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CST.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CST" 1 36 1 "n" 0 !entry.CST.unit.residuesPdbSequenceNumber array int 0 !entry.CST.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CST.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.CZI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 0.053830 "H5'" "H1" 0 1 131072 21 1 0.065503 "H5''" "H1" 0 1 131072 22 1 0.065503 "C4'" "CT" 0 1 131072 23 6 0.102741 "H4'" "H1" 0 1 131072 24 1 0.113256 "O4'" "OS" 0 1 131072 25 8 -0.367324 "C1'" "CT" 0 1 131072 26 6 0.018426 "C3'" "CT" 0 1 131072 27 6 0.195063 "H3'" "H1" 0 1 131072 28 1 0.059329 "C2'" "CT" 0 1 131072 29 6 0.064635 "H2'" "H1" 0 1 131072 30 1 0.093769 "O2'" "OH" 0 1 131072 31 8 -0.635569 "O3'" "OS" 0 1 131072 32 8 -0.438416 "H1'" "H2" 0 1 131072 33 1 0.193519 "HO2'" "HO" 0 1 131072 34 1 0.403824 !entry.CZI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.CZI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CZI.unit.childsequence single int 2 !entry.CZI.unit.connect array int 16 32 !entry.CZI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 34 1 !entry.CZI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.CZI.unit.name single str "Cpptraj" !entry.CZI.unit.positions table dbl x dbl y dbl z -1.988900 -0.708100 -1.065800 -1.436800 -1.928700 -1.378400 -0.411500 -2.030600 -1.713600 -2.248700 -2.945200 -1.233100 -3.447200 -2.352200 -0.809300 -4.734800 -2.920900 -0.487800 -5.088900 -4.103000 -0.492000 -5.680100 -1.977300 -0.126700 -6.587200 -2.313000 0.138200 -5.430300 -0.643300 -0.081500 -6.413500 0.144900 0.273400 -7.367200 -0.132400 0.095800 -6.193500 1.125300 0.369400 -4.258100 -0.075700 -0.359400 -3.297000 -0.982500 -0.718400 2.746200 -2.687800 -0.168600 3.762700 -2.290400 0.843000 3.734600 -2.790400 -1.929600 1.671700 -1.483100 -0.280600 2.072600 -0.146200 -0.554400 2.574900 -0.099500 -1.521800 2.772300 0.188400 0.213400 0.878900 0.820300 -0.576000 1.260900 1.832400 -0.721000 -0.028400 0.535800 -1.641000 -1.371400 0.643500 -1.162500 0.060400 0.811700 0.719600 -0.058000 -0.211900 1.080300 -1.293600 1.324800 0.213800 -2.097400 0.991900 0.874700 -1.338600 2.745000 0.036800 0.608100 1.628400 1.750600 -1.978700 1.252200 -1.836600 -1.145700 3.175000 0.893600 !entry.CZI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CZI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CZI" 1 35 1 "n" 0 !entry.CZI.unit.residuesPdbSequenceNumber array int 0 !entry.CZI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CZI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.DFT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "HO5'" "HO" 0 1 131072 16 1 0.437230 "O5'" "OH" 0 1 131072 17 8 -0.640780 "C5'" "CI" 0 1 131072 18 6 0.057935 "H5'" "H1" 0 1 131072 19 1 0.070498 "H5''" "H1" 0 1 131072 20 1 0.070498 "C4'" "CT" 0 1 131072 21 6 0.110575 "H4'" "H1" 0 1 131072 22 1 0.121892 "O4'" "OS" 0 1 131072 23 8 -0.341226 "C1'" "CT" 0 1 131072 24 6 -0.008741 "C3'" "CT" 0 1 131072 25 6 0.209936 "H3'" "H1" 0 1 131072 26 1 0.063853 "C2'" "CT" 0 1 131072 27 6 0.069563 "H2'" "H1" 0 1 131072 28 1 0.100919 "O2'" "OH" 0 1 131072 29 8 -0.590413 "O3'" "OS" 0 1 131072 30 8 -0.616264 "H1'" "H2" 0 1 131072 31 1 0.234451 "HO2'" "HO" 0 1 131072 32 1 0.434615 !entry.DFT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.DFT.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DFT.unit.childsequence single int 2 !entry.DFT.unit.connect array int 0 30 !entry.DFT.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 24 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 17 18 1 18 21 1 18 19 1 18 20 1 21 23 1 21 25 1 21 22 1 23 24 1 24 27 1 24 31 1 25 27 1 25 30 1 25 26 1 27 29 1 27 28 1 29 32 1 !entry.DFT.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.DFT.unit.name single str "Cpptraj" !entry.DFT.unit.positions table dbl x dbl y dbl z 0.545700 -0.070900 -0.196800 -0.232500 0.935800 0.336000 0.247300 1.802000 0.776400 -1.589600 0.860300 0.320800 -2.423300 1.983500 0.927300 -2.154500 -0.318000 -0.290900 -3.450200 -0.528600 -0.375900 -3.763700 -1.375300 -0.826300 -4.102000 0.148100 -0.008600 -1.429700 -1.285500 -0.826800 -0.072900 -1.182300 -0.808700 0.557300 -2.106800 -1.324500 -1.790000 2.774100 1.332800 -3.046100 1.585300 1.730000 -3.073700 2.411200 0.162600 3.725800 -1.348400 -4.760800 3.406200 -1.295000 -3.833700 4.255600 -0.424600 -3.082700 4.283000 0.559400 -3.556500 5.272500 -0.824200 -3.083000 3.809300 -0.244400 -1.619100 4.538400 0.394300 -1.115900 2.523100 0.357000 -1.511000 2.035500 0.091200 -0.200600 3.696900 -1.550600 -0.824200 3.142700 -2.283500 -1.413400 2.828300 -1.102400 0.368100 2.171900 -1.915900 0.685800 3.606100 -0.621100 1.465800 4.958100 -2.104100 -0.423400 2.292900 0.949000 0.428200 4.314000 -1.272500 1.655000 !entry.DFT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.DFT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "DFT" 1 33 1 "n" 0 !entry.DFT.unit.residuesPdbSequenceNumber array int 0 !entry.DFT.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DFT.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.DGL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.045354 "H5'" "H1" 0 1 131072 21 1 0.112790 "H5''" "H1" 0 1 131072 22 1 0.112790 "C4'" "CT" 0 1 131072 23 6 0.157327 "H4'" "H1" 0 1 131072 24 1 0.045578 "O4'" "OS" 0 1 131072 25 8 -0.534154 "C1'" "CT" 0 1 131072 26 6 0.019507 "C3'" "CT" 0 1 131072 27 6 0.066117 "H3'" "H1" 0 1 131072 28 1 0.184260 "C2'" "CT" 0 1 131072 29 6 0.094204 "H2'" "H1" 0 1 131072 30 1 -0.003737 "O2'" "OS" 0 1 131072 31 8 -0.512798 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.641368 "H1'" "H2" 0 1 131072 34 1 0.204879 "C6'" "CT" 0 1 131072 35 6 0.131172 "H6'" "H1" 0 1 131072 36 1 0.026142 "H6''" "H1" 0 1 131072 37 1 0.026142 "C7'" "CT" 0 1 131072 38 6 0.164232 "H7'" "H1" 0 1 131072 39 1 0.036392 "O7'" "OS" 0 1 131072 40 8 -0.436254 "H7''" "H1" 0 1 131072 41 1 0.036392 "C8'" "CT" 0 1 131072 42 6 0.066132 "H8'1" "H1" 0 1 131072 43 1 0.038437 "H8'2" "H1" 0 1 131072 44 1 0.038437 "H8'3" "H1" 0 1 131072 45 1 0.038437 !entry.DGL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.DGL.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DGL.unit.childsequence single int 2 !entry.DGL.unit.connect array int 16 0 !entry.DGL.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 35 38 1 35 36 1 35 37 1 38 40 1 38 39 1 38 41 1 40 42 1 42 43 1 42 44 1 42 45 1 !entry.DGL.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 "R" 1 "A" 45 !entry.DGL.unit.name single str "Cpptraj" !entry.DGL.unit.positions table dbl x dbl y dbl z -0.531200 2.121500 -0.829000 -1.791200 2.653100 -0.972600 -2.641100 2.050800 -1.272000 -1.869700 3.934900 -0.715900 -0.553700 4.284400 -0.376200 0.033800 5.547400 0.003300 -0.501000 6.653300 0.119600 1.391600 5.470000 0.257800 1.864000 6.322300 0.494100 2.110100 4.321700 0.159500 3.390400 4.386600 0.425700 3.736500 5.090400 1.060100 3.925300 3.544400 0.279200 1.614800 3.137900 -0.195700 0.269200 3.178000 -0.447000 -5.524900 -0.202200 -0.821900 -5.834100 -0.339700 -2.274400 -6.016300 1.022600 -0.127800 -3.907700 -0.175000 -0.690800 -3.101500 -1.285900 -1.090800 -3.255700 -1.496300 -2.151400 -3.392900 -2.174000 -0.525300 -1.598100 -1.046400 -0.860200 -1.067000 -1.976600 -1.076300 -1.073900 -0.035000 -1.717900 -0.089300 0.711900 -0.994800 -1.260800 -0.630600 0.575900 -1.983500 0.121400 0.903200 0.103900 0.044900 0.383200 0.267600 0.786700 1.168400 1.172200 -0.906700 0.362800 -1.240500 -1.749400 1.479200 -0.826700 -1.526700 2.359100 0.860900 0.717600 -1.532000 2.463700 -0.303400 0.443700 2.534500 0.279500 1.364100 2.625700 0.357300 -0.408500 3.562000 -1.380900 0.455500 3.275300 -2.148600 1.175700 4.838200 -0.869900 0.846300 3.626100 -1.847600 -0.529300 5.451100 -0.053800 -0.144900 6.437700 0.254700 0.203300 4.854500 0.840200 -0.330900 5.568100 -0.612100 -1.075300 !entry.DGL.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.DGL.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "DGL" 1 46 1 "n" 0 !entry.DGL.unit.residuesPdbSequenceNumber array int 0 !entry.DGL.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DGL.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.DIO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 1.165356 "OP1" "O2" 0 1 131072 17 8 -0.776462 "OP2" "O2" 0 1 131072 18 8 -0.776462 "O5'" "OS" 0 1 131072 19 8 -0.495631 "C5'" "CJ" 0 1 131072 20 6 -0.006860 "H5'" "H1" 0 1 131072 21 1 0.075833 "H5''" "H1" 0 1 131072 22 1 0.075833 "C4'" "CT" 0 1 131072 23 6 0.163834 "H4'" "H1" 0 1 131072 24 1 0.118275 "O4'" "OS" 0 1 131072 25 8 -0.366983 "C1'" "CT" 0 1 131072 26 6 -0.009037 "C3'" "C7" 0 1 131072 27 6 0.071709 "H3'" "H1" 0 1 131072 28 1 0.099065 "C2'" "CT" 0 1 131072 29 6 -0.084910 "H2'" "HC" 0 1 131072 30 1 0.072212 "O3'" "OS" 0 1 131072 31 8 -0.520199 "H1'" "H2" 0 1 131072 32 1 0.227107 "H2''" "HC" 0 1 131072 33 1 0.072212 !entry.DIO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.DIO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DIO.unit.childsequence single int 2 !entry.DIO.unit.connect array int 16 31 !entry.DIO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 30 1 29 33 1 !entry.DIO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.DIO.unit.name single str "Cpptraj" !entry.DIO.unit.positions table dbl x dbl y dbl z 2.478100 -0.858100 -1.110600 2.527100 0.420900 -1.618100 1.643200 1.044100 -1.545700 3.651700 0.890900 -2.218400 3.676600 2.306300 -2.782000 4.768900 -0.023100 -2.278900 5.920300 0.291700 -2.831700 6.652000 -0.402900 -2.830100 6.057200 1.203800 -3.240400 4.744200 -1.251800 -1.784600 3.604800 -1.693200 -1.186300 3.609400 -2.830600 -0.708900 2.722100 2.810200 -2.622100 3.882500 2.271400 -3.852900 4.465200 2.881400 -2.294300 -1.313300 3.124400 -0.861300 -1.767400 3.190400 -2.280300 -0.193300 4.021800 -0.457900 -0.786500 1.613300 -0.612700 -1.653700 0.487500 -0.738200 -1.974100 0.384000 -1.776900 -2.543300 0.643600 -0.123900 -0.992800 -0.831900 -0.294000 -1.739100 -1.626200 -0.362500 0.102200 -1.139200 -1.156600 1.271800 -1.330900 -0.373700 -0.451900 -0.776900 1.148400 -0.880200 0.063500 1.700600 1.044900 -0.576800 0.938600 1.263500 0.485900 0.829300 -0.686500 -1.997500 1.845500 1.361800 -2.397500 -0.138700 1.633200 -1.001200 1.753500 !entry.DIO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.DIO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "DIO" 1 34 1 "n" 0 !entry.DIO.unit.residuesPdbSequenceNumber array int 0 !entry.DIO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DIO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.DSA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.076522 "H5'" "H1" 0 1 131072 20 1 0.114215 "H5''" "H1" 0 1 131072 21 1 0.114215 "C4'" "CT" 0 1 131072 22 6 0.173470 "H4'" "H1" 0 1 131072 23 1 0.036660 "O4'" "OS" 0 1 131072 24 8 -0.566668 "C1'" "CT" 0 1 131072 25 6 -0.012550 "C3'" "CT" 0 1 131072 26 6 0.090053 "H3'" "H1" 0 1 131072 27 1 0.162978 "C2'" "CT" 0 1 131072 28 6 0.025977 "H2'" "H1" 0 1 131072 29 1 0.062051 "F2'" "F" 0 1 131072 30 9 -0.281406 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.682838 "H1'" "H2" 0 1 131072 33 1 0.183127 !entry.DSA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.DSA.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DSA.unit.childsequence single int 2 !entry.DSA.unit.connect array int 15 0 !entry.DSA.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 31 32 1 !entry.DSA.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.DSA.unit.name single str "Cpptraj" !entry.DSA.unit.positions table dbl x dbl y dbl z 0.349500 -2.124100 0.498200 1.518700 -1.949800 1.174500 2.171600 -1.128900 0.907600 1.893100 -2.805000 2.187200 3.179900 -2.604900 2.908200 1.071200 -3.877200 2.557900 1.339500 -4.678500 3.451500 -0.107100 -4.026500 1.872200 -0.699800 -4.792400 2.137400 -0.545800 -3.218600 0.852800 -1.630400 -3.484900 0.338000 3.815400 -3.481500 2.774800 2.986900 -2.466400 3.972900 3.705700 -1.727700 2.529000 4.698000 1.641300 -0.039400 5.149200 1.201800 1.308500 4.656600 3.661400 0.038000 3.168100 1.139700 -0.207600 2.425100 1.382400 -1.402000 2.952800 0.965300 -2.261900 2.318900 2.458200 -1.556100 1.019700 0.760100 -1.349800 0.479400 1.036100 -2.258600 1.089400 -0.660400 -1.283200 -0.064200 -1.146900 -0.597200 0.196900 1.216100 -0.138000 0.841200 1.230800 0.745500 -0.810800 0.065600 -0.017100 -1.082200 -0.102400 1.027200 -1.954600 0.289000 -0.770100 -0.414000 2.498300 -0.367600 -0.954000 2.826300 0.411400 -0.732500 -1.642800 -1.308700 !entry.DSA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.DSA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "DSA" 1 34 1 "n" 0 !entry.DSA.unit.residuesPdbSequenceNumber array int 0 !entry.DSA.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DSA.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.DSC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.893844 "S1" "S" 0 1 131072 14 16 -0.709805 "OP2" "O2" 0 1 131072 15 8 -0.658489 "O5'" "OS" 0 1 131072 16 8 -0.408750 "C5'" "CI" 0 1 131072 17 6 -0.077180 "H5'" "H1" 0 1 131072 18 1 0.113101 "H5''" "H1" 0 1 131072 19 1 0.113101 "C4'" "CT" 0 1 131072 20 6 0.171779 "H4'" "H1" 0 1 131072 21 1 0.036302 "O4'" "OS" 0 1 131072 22 8 -0.571540 "C1'" "CT" 0 1 131072 23 6 0.006126 "C3'" "CT" 0 1 131072 24 6 0.089175 "H3'" "H1" 0 1 131072 25 1 0.161389 "C2'" "CT" 0 1 131072 26 6 0.025724 "H2'" "H1" 0 1 131072 27 1 0.061446 "F2'" "F" 0 1 131072 28 9 -0.283825 "O3'" "OH" 0 1 131072 29 8 -0.400000 "HO3'" "HO" 0 1 131072 30 1 0.674528 "H1'" "H2" 0 1 131072 31 1 0.188315 !entry.DSC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.DSC.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DSC.unit.childsequence single int 2 !entry.DSC.unit.connect array int 13 0 !entry.DSC.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 31 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 29 30 1 !entry.DSC.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.DSC.unit.name single str "Cpptraj" !entry.DSC.unit.positions table dbl x dbl y dbl z 0.360900 -2.228900 0.046400 1.663500 -2.303200 0.485600 2.368200 -1.526800 0.207600 2.064600 -3.339100 1.265200 3.087300 -3.390300 1.606900 1.093800 -4.323200 1.595800 1.412500 -5.347300 2.341700 0.694700 -6.023800 2.548200 2.354500 -5.441900 2.686700 -0.158200 -4.279700 1.185900 -0.549100 -3.238400 0.405400 -1.721600 -3.228000 0.018100 4.648300 1.503800 0.373600 5.341200 0.415200 1.929800 5.467800 1.090500 -0.798000 3.127400 1.015900 0.098600 2.337400 1.579500 -0.947700 2.830800 1.423700 -1.909100 2.236200 2.655400 -0.790200 0.925700 0.971400 -1.023800 0.355200 1.530800 -1.769200 0.950100 -0.394800 -1.431800 -0.127900 -1.092900 -0.798900 0.157900 1.027200 0.303000 0.826700 0.729400 1.115600 -0.885700 -0.070500 0.067800 -1.210500 -0.507800 1.014200 -1.986100 0.398700 -0.636400 -0.415100 2.325800 0.533600 -0.912400 2.389800 1.401400 -0.814200 -1.490800 -1.553600 !entry.DSC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.DSC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "DSC" 1 32 1 "n" 0 !entry.DSC.unit.residuesPdbSequenceNumber array int 0 !entry.DSC.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DSC.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.DXI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.893844 "S1" "S" 0 1 131072 14 16 -0.709805 "OP2" "O2" 0 1 131072 15 8 -0.658489 "O5'" "OS" 0 1 131072 16 8 -0.408750 "C5'" "CI" 0 1 131072 17 6 -0.064584 "H5'" "H1" 0 1 131072 18 1 0.134419 "H5''" "H1" 0 1 131072 19 1 0.134419 "C4'" "CT" 0 1 131072 20 6 0.204156 "H4'" "H1" 0 1 131072 21 1 0.043145 "O4'" "OS" 0 1 131072 22 8 -0.478262 "C1'" "CT" 0 1 131072 23 6 0.007280 "C3'" "CT" 0 1 131072 24 6 0.105984 "H3'" "H1" 0 1 131072 25 1 0.191809 "C2'" "CT" 0 1 131072 26 6 0.030572 "H2'" "H1" 0 1 131072 27 1 0.073028 "F2'" "F" 0 1 131072 28 9 -0.237503 "O3'" "OS" 0 1 131072 29 8 -0.380183 "H1'" "H2" 0 1 131072 30 1 0.223810 !entry.DXI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.DXI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DXI.unit.childsequence single int 2 !entry.DXI.unit.connect array int 13 29 !entry.DXI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 !entry.DXI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.DXI.unit.name single str "Cpptraj" !entry.DXI.unit.positions table dbl x dbl y dbl z 0.243300 -2.069100 0.267400 0.905100 -1.890500 1.463500 0.954800 -0.912800 1.923600 1.516200 -2.937800 2.072200 2.038000 -2.788700 3.005700 1.450700 -4.201200 1.426600 2.019700 -5.250300 1.958100 1.952800 -6.125500 1.463600 2.517600 -5.162300 2.829400 0.825400 -4.404200 0.285600 0.220300 -3.348300 -0.319100 -0.388100 -3.577100 -1.369700 4.597300 0.677400 -0.020000 5.124600 -0.373000 1.624300 5.161400 -0.073700 -1.173800 2.984100 0.590200 -0.132600 2.266900 1.244000 -1.179800 2.634800 0.904500 -2.150500 2.417800 2.324100 -1.117200 0.758100 0.956800 -1.111600 0.256200 1.564400 -1.867600 0.490700 -0.410500 -1.412100 -0.432300 -0.951500 -0.471000 0.140100 1.283500 0.256300 0.887800 1.140600 1.037300 -0.953400 0.215500 0.383600 -1.110500 -0.075400 1.423400 -2.154500 0.645700 -0.160000 -0.377600 2.609400 0.315900 -1.292500 -1.372800 -1.004100 !entry.DXI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.DXI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "DXI" 1 31 1 "n" 0 !entry.DXI.unit.residuesPdbSequenceNumber array int 0 !entry.DXI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.DXI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ESK.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.039863 "H5'" "H1" 0 1 131072 21 1 0.125875 "H5''" "H1" 0 1 131072 22 1 0.125875 "C4'" "CT" 0 1 131072 23 6 0.175579 "H4'" "H1" 0 1 131072 24 1 0.050866 "O4'" "OS" 0 1 131072 25 8 -0.469483 "C1'" "CT" 0 1 131072 26 6 0.021771 "C3'" "CT" 0 1 131072 27 6 0.073787 "H3'" "H1" 0 1 131072 28 1 0.205637 "C2'" "CT" 0 1 131072 29 6 0.105133 "H2'" "H1" 0 1 131072 30 1 -0.003284 "O2'" "OS" 0 1 131072 31 8 -0.450713 "O3'" "OS" 0 1 131072 32 8 -0.450047 "H1'" "H2" 0 1 131072 33 1 0.228648 "C6'" "CT" 0 1 131072 34 6 0.146390 "H6'" "H1" 0 1 131072 35 1 0.029175 "H6''" "H1" 0 1 131072 36 1 0.029175 "C7'" "CT" 0 1 131072 37 6 0.183285 "H7'" "H1" 0 1 131072 38 1 0.040614 "O7'" "OS" 0 1 131072 39 8 -0.383436 "H7''" "H1" 0 1 131072 40 1 0.040614 "C8'" "CT" 0 1 131072 41 6 0.073804 "H8'1" "H1" 0 1 131072 42 1 0.042896 "H8'2" "H1" 0 1 131072 43 1 0.042896 "H8'3" "H1" 0 1 131072 44 1 0.042896 !entry.ESK.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.ESK.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ESK.unit.childsequence single int 2 !entry.ESK.unit.connect array int 16 32 !entry.ESK.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 34 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.ESK.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.ESK.unit.name single str "Cpptraj" !entry.ESK.unit.positions table dbl x dbl y dbl z -0.678300 2.354500 -1.074800 -1.980800 2.787900 -0.994100 -2.821900 2.129500 -1.178900 -2.110400 4.051000 -0.673800 -0.786300 4.495300 -0.536500 -0.239300 5.790100 -0.205600 -0.828600 6.846100 0.040700 1.144300 5.814600 -0.180100 1.586200 6.694400 0.010900 1.919100 4.731000 -0.443900 3.217600 4.888700 -0.392400 3.614600 5.587100 0.218200 3.777900 4.094600 -0.664200 1.460300 3.521700 -0.761400 0.093100 3.460900 -0.786700 -5.332100 -0.266100 -0.099800 -5.921400 -0.480400 -1.452900 -5.740800 0.962000 0.640000 -3.727200 -0.149200 -0.307700 -2.961100 -1.219700 -0.866300 -3.322300 -1.454700 -1.870200 -3.069700 -2.115100 -0.249800 -1.463800 -0.883100 -0.962000 -0.928000 -1.771900 -1.302900 -1.216100 0.166900 -1.893500 -0.163900 0.995000 -1.387000 -0.853300 -0.433600 0.369200 -1.532000 0.284400 0.833900 0.391700 0.322400 -0.120700 0.714100 1.069100 0.608300 1.477200 -0.516900 -0.522200 -0.586600 -1.506900 1.272400 0.644600 1.094500 -2.117000 2.428500 -0.733100 0.516800 1.948100 -1.190500 1.382100 2.860700 0.223600 0.813800 3.546800 -1.664900 0.023800 3.083000 -2.577800 -0.351000 4.461600 -2.028400 1.058600 4.079800 -1.191700 -0.802700 5.351800 -0.982300 1.428900 6.050200 -1.354800 2.179000 4.804500 -0.141000 1.855100 5.920500 -0.643900 0.561000 !entry.ESK.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ESK.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ESK" 1 45 1 "n" 0 !entry.ESK.unit.residuesPdbSequenceNumber array int 0 !entry.ESK.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ESK.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.EYP.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 0.054526 "H5'" "H1" 0 1 131072 20 1 0.066350 "H5''" "H1" 0 1 131072 21 1 0.066350 "C4'" "CT" 0 1 131072 22 6 0.104069 "H4'" "H1" 0 1 131072 23 1 0.114720 "O4'" "OS" 0 1 131072 24 8 -0.362899 "C1'" "CT" 0 1 131072 25 6 -0.012079 "C3'" "CT" 0 1 131072 26 6 0.197584 "H3'" "H1" 0 1 131072 27 1 0.060096 "C2'" "CT" 0 1 131072 28 6 0.065471 "H2'" "H1" 0 1 131072 29 1 0.094981 "O2'" "OH" 0 1 131072 30 8 -0.627914 "O3'" "OS" 0 1 131072 31 8 -0.433135 "H1'" "H2" 0 1 131072 32 1 0.190927 "HO2'" "HO" 0 1 131072 33 1 0.409044 !entry.EYP.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.EYP.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.EYP.unit.childsequence single int 2 !entry.EYP.unit.connect array int 15 31 !entry.EYP.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 !entry.EYP.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.EYP.unit.name single str "Cpptraj" !entry.EYP.unit.positions table dbl x dbl y dbl z -1.522300 -1.580100 1.196300 -0.437900 -2.077900 1.853500 0.557300 -1.856400 1.493000 -0.580400 -2.870700 2.970800 0.616700 -3.413000 3.670200 -1.851700 -3.180800 3.470700 -2.054700 -3.879800 4.461900 -2.928600 -2.660200 2.800300 -3.841600 -2.878700 3.156900 -2.866500 -1.866800 1.682400 -3.926600 -1.478600 1.196300 0.621900 -3.073600 4.706900 1.535300 -3.078400 3.186400 0.588000 -4.503400 3.655000 4.061000 -1.446600 0.437300 4.109400 -2.140200 1.752200 5.246000 0.178400 0.641500 2.551500 -0.910400 0.253400 2.137000 -0.268200 -0.944300 2.296000 -0.933500 -1.794800 2.726000 0.637900 -1.097300 0.650400 0.114800 -0.891300 0.384500 0.630600 -1.815900 -0.180600 -1.034100 -0.752200 -1.353400 -0.676900 -0.021300 0.295300 1.027400 0.285800 0.769300 0.659900 1.197600 -1.220200 0.801200 0.379700 -1.570000 0.969600 1.401900 -1.966900 1.589300 -0.551100 0.640800 2.394300 0.078600 -2.225600 -0.769900 -0.674800 -1.776200 2.535300 -0.389400 !entry.EYP.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.EYP.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "EYP" 1 34 1 "n" 0 !entry.EYP.unit.residuesPdbSequenceNumber array int 0 !entry.EYP.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.EYP.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.FDA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "HO5'" "HO" 0 1 131072 16 1 0.437230 "O5'" "OH" 0 1 131072 17 8 -0.640780 "C5'" "CI" 0 1 131072 18 6 -0.038620 "H5'" "H1" 0 1 131072 19 1 0.128836 "H5''" "H1" 0 1 131072 20 1 0.128836 "C4'" "CT" 0 1 131072 21 6 0.179709 "H4'" "H1" 0 1 131072 22 1 0.052062 "O4'" "OS" 0 1 131072 23 8 -0.454850 "C1'" "CT" 0 1 131072 24 6 0.022283 "C3'" "CT" 0 1 131072 25 6 0.075523 "H3'" "H1" 0 1 131072 26 1 0.210474 "C2'" "CT" 0 1 131072 27 6 0.107606 "H2'" "H1" 0 1 131072 28 1 -0.003182 "O2'" "OS" 0 1 131072 29 8 -0.436665 "O3'" "OS" 0 1 131072 30 8 -0.534007 "H1'" "H2" 0 1 131072 31 1 0.234026 "C6'" "CT" 0 1 131072 32 6 0.149834 "H6'" "H1" 0 1 131072 33 1 0.029861 "H6''" "H1" 0 1 131072 34 1 0.029861 "C7'" "CT" 0 1 131072 35 6 0.187596 "H7'" "H1" 0 1 131072 36 1 0.041569 "O7'" "OS" 0 1 131072 37 8 -0.371485 "H7''" "H1" 0 1 131072 38 1 0.041569 "C8'" "CT" 0 1 131072 39 6 0.075540 "H8'1" "H1" 0 1 131072 40 1 0.043905 "H8'2" "H1" 0 1 131072 41 1 0.043905 "H8'3" "H1" 0 1 131072 42 1 0.043905 !entry.FDA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.FDA.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.FDA.unit.childsequence single int 2 !entry.FDA.unit.connect array int 0 30 !entry.FDA.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 24 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 17 18 1 18 21 1 18 19 1 18 20 1 21 23 1 21 25 1 21 22 1 23 24 1 24 27 1 24 31 1 25 27 1 25 30 1 25 26 1 27 29 1 27 28 1 29 32 1 32 35 1 32 33 1 32 34 1 35 37 1 35 36 1 35 38 1 37 39 1 39 40 1 39 41 1 39 42 1 !entry.FDA.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 !entry.FDA.unit.name single str "Cpptraj" !entry.FDA.unit.positions table dbl x dbl y dbl z -0.596600 2.464800 -1.157400 -1.870900 2.981600 -1.170700 -2.738900 2.374100 -1.399200 -1.939800 4.257000 -0.881400 -0.601200 4.620200 -0.667300 0.006000 5.884600 -0.325200 -0.528200 6.980400 -0.133600 1.383800 5.822300 -0.211800 1.867700 6.676800 -0.008400 2.103100 4.687000 -0.407000 3.403100 4.764100 -0.272400 3.802100 5.447600 0.353200 3.929600 3.933600 -0.498800 1.588500 3.502900 -0.732600 0.224100 3.527800 -0.843100 -4.791800 -1.000000E-04 -0.441200 -3.827300 0.191200 -0.441400 -3.097000 -0.945500 -0.924700 -3.435100 -1.211800 -1.929700 -3.280600 -1.806400 -0.275800 -1.575400 -0.711900 -0.980300 -1.091700 -1.645400 -1.276600 -1.228600 0.287100 -1.936900 -0.149800 1.070800 -1.417300 -0.975800 -0.263600 0.357800 -1.623100 0.510600 0.775900 0.325300 0.403200 -0.116800 0.670600 1.150000 0.601800 1.369500 -0.509200 -0.463300 -0.799700 -1.323000 1.305800 0.686700 1.106800 -2.121000 2.293900 -0.724900 0.599400 1.781500 -1.119200 1.477300 2.765300 0.223800 0.859100 3.372900 -1.728100 0.163400 2.879100 -2.671100 -0.074100 4.340700 -1.976900 1.183400 3.865100 -1.366200 -0.740900 5.285200 -0.925300 1.345400 6.017700 -1.214400 2.099800 4.793000 -0.010000 1.675600 5.807800 -0.738500 0.405800 !entry.FDA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.FDA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "FDA" 1 43 1 "n" 0 !entry.FDA.unit.residuesPdbSequenceNumber array int 0 !entry.FDA.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.FDA.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.FHE.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.064929 "H5'" "H1" 0 1 131072 21 1 0.133835 "H5''" "H1" 0 1 131072 22 1 0.133835 "C4'" "CT" 0 1 131072 23 6 0.203269 "H4'" "H1" 0 1 131072 24 1 0.042957 "O4'" "OS" 0 1 131072 25 8 -0.480820 "C1'" "CT" 0 1 131072 26 6 0.020977 "C3'" "CT" 0 1 131072 27 6 0.105523 "H3'" "H1" 0 1 131072 28 1 0.190975 "C2'" "CT" 0 1 131072 29 6 0.030439 "H2'" "H1" 0 1 131072 30 1 0.072710 "F2'" "F" 0 1 131072 31 9 -0.238774 "O3'" "OS" 0 1 131072 32 8 -0.382216 "H1'" "H2" 0 1 131072 33 1 0.220310 !entry.FHE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.FHE.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.FHE.unit.childsequence single int 2 !entry.FHE.unit.connect array int 16 32 !entry.FHE.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 !entry.FHE.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.FHE.unit.name single str "Cpptraj" !entry.FHE.unit.positions table dbl x dbl y dbl z -0.173600 -2.013300 0.274300 0.278100 -2.136200 1.570900 0.327300 -1.302200 2.259800 0.645900 -3.346600 1.905400 0.426500 -4.093500 0.739200 0.622900 -5.494200 0.450000 1.047500 -6.390800 1.184100 0.260900 -5.848000 -0.837500 0.342000 -6.815400 -1.088500 -0.236500 -4.969300 -1.745600 -0.555700 -5.437500 -2.926300 -0.066900 -6.239200 -3.295300 -0.992600 -4.789500 -3.565300 -0.447800 -3.674000 -1.519900 -0.083800 -3.285300 -0.257300 4.568700 0.001500 0.183500 4.919100 -1.300200 1.689400 5.057300 -0.672200 -1.049800 2.960400 0.141700 0.049300 2.361800 0.997700 -0.923700 2.695800 0.713800 -1.924100 2.664400 2.032100 -0.745100 0.826400 0.928800 -0.894000 0.436100 1.682900 -1.581000 0.357100 -0.341600 -1.339900 -0.667000 -0.814600 -0.464100 0.228500 1.193600 0.495400 0.893700 0.789900 1.260600 -1.059000 0.364700 0.438400 -1.370200 0.037200 1.431600 -2.093300 1.062700 -0.167500 -0.020200 2.575900 0.732900 -1.544100 -1.125600 -1.040900 !entry.FHE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.FHE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "FHE" 1 34 1 "n" 0 !entry.FHE.unit.residuesPdbSequenceNumber array int 0 !entry.FHE.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.FHE.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.FXP.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.057554 "C8" "CK" 0 1 131072 2 6 0.073414 "H8" "H5" 0 1 131072 3 1 0.199196 "N7" "NB" 0 1 131072 4 7 -0.573944 "C5" "CB" 0 1 131072 5 6 0.198598 "C6" "C" 0 1 131072 6 6 0.490560 "O6" "O" 0 1 131072 7 8 -0.571337 "N1" "NA" 0 1 131072 8 7 -0.506574 "H1" "H" 0 1 131072 9 1 0.351112 "C2" "CA" 0 1 131072 10 6 0.741326 "N2" "N2" 0 1 131072 11 7 -0.925328 "H21" "H" 0 1 131072 12 1 0.422432 "H22" "H" 0 1 131072 13 1 0.422432 "N3" "NC" 0 1 131072 14 7 -0.665274 "C4" "CB" 0 1 131072 15 6 0.180943 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CJ" 0 1 131072 20 6 -0.007206 "H5'" "H1" 0 1 131072 21 1 0.072051 "H5''" "H1" 0 1 131072 22 1 0.072051 "C4'" "CT" 0 1 131072 23 6 0.155664 "H4'" "H1" 0 1 131072 24 1 0.112376 "O4'" "OS" 0 1 131072 25 8 -0.385495 "C1'" "CT" 0 1 131072 26 6 0.034210 "C3'" "C7" 0 1 131072 27 6 0.068133 "H3'" "H1" 0 1 131072 28 1 0.094125 "C2'" "CT" 0 1 131072 29 6 -0.089193 "H2'" "HC" 0 1 131072 30 1 0.068611 "O3'" "OS" 0 1 131072 31 8 -0.442691 "H1'" "H2" 0 1 131072 32 1 0.166844 "H2''" "HC" 0 1 131072 33 1 0.068611 !entry.FXP.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CK" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.FXP.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.FXP.unit.childsequence single int 2 !entry.FXP.unit.connect array int 16 31 !entry.FXP.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 30 1 29 33 1 !entry.FXP.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.FXP.unit.name single str "Cpptraj" !entry.FXP.unit.positions table dbl x dbl y dbl z -1.430900 -0.558800 0.156600 -1.300100 -1.920700 0.012900 -2.158700 -2.584200 -0.013200 -0.065400 -2.343500 -0.079700 0.691500 -1.162500 -0.017600 2.116700 -0.938600 -0.081500 3.031200 -1.757700 -0.209700 2.475100 0.394200 0.007000 3.451100 0.613100 -0.066400 1.578300 1.404400 0.139000 2.046800 2.624500 0.201000 2.950200 2.796000 0.611100 1.360500 3.377100 0.173700 0.261400 1.245700 0.199400 -0.135600 -0.064000 0.118700 -0.982600 5.028400 -0.783500 -1.855500 6.745200 -0.166900 0.289600 4.924200 -0.017800 -1.928200 3.812000 -0.301200 -3.142500 3.499200 -0.973900 -2.965500 3.448300 -2.050100 -3.875300 4.285800 -0.784400 -3.730900 2.149900 -0.520500 -4.697300 2.018800 -1.012500 -2.865200 1.079500 -0.902800 -2.704200 0.213100 0.211100 -3.937700 2.064900 1.004900 -3.811400 3.040100 1.480600 -2.841400 1.102100 1.448600 -1.925100 1.657700 1.642400 -5.212600 1.521900 1.325100 -3.539500 -0.493000 0.219600 -3.131500 0.527300 2.329100 !entry.FXP.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.FXP.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "FXP" 1 34 1 "n" 0 !entry.FXP.unit.residuesPdbSequenceNumber array int 0 !entry.FXP.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.FXP.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.FYK.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CJ" 0 1 131072 19 6 -0.008362 "H5'" "H1" 0 1 131072 20 1 0.059428 "H5''" "H1" 0 1 131072 21 1 0.059428 "C4'" "CT" 0 1 131072 22 6 0.128392 "H4'" "H1" 0 1 131072 23 1 0.092688 "O4'" "OS" 0 1 131072 24 8 -0.447288 "C1'" "CT" 0 1 131072 25 6 -0.014311 "C3'" "C7" 0 1 131072 26 6 0.056196 "H3'" "H1" 0 1 131072 27 1 0.077634 "C2'" "CT" 0 1 131072 28 6 -0.103491 "H2'" "HC" 0 1 131072 29 1 0.056590 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.540948 "H1'" "H2" 0 1 131072 32 1 0.153997 "H2''" "HC" 0 1 131072 33 1 0.056590 !entry.FYK.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.FYK.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.FYK.unit.childsequence single int 2 !entry.FYK.unit.connect array int 15 0 !entry.FYK.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 29 1 28 33 1 30 31 1 !entry.FYK.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.FYK.unit.name single str "Cpptraj" !entry.FYK.unit.positions table dbl x dbl y dbl z 1.687600 1.125100 1.442000 0.979800 2.227400 1.809600 -0.031900 2.351200 1.443600 1.527100 3.183900 2.635900 0.742500 4.388400 3.022000 2.831200 3.040800 3.128100 3.384300 3.852400 3.868400 3.521000 1.915800 2.753400 4.454100 1.808500 3.108300 3.043700 0.922100 1.935000 3.785600 -0.029400 1.695600 0.671200 4.447900 4.109000 -0.264700 4.345600 2.606000 1.240300 5.285000 2.650200 -3.888800 1.913500 0.528000 -5.359800 0.527100 0.469900 -3.904000 2.449700 1.916000 -2.487100 1.132400 0.338500 -2.103300 0.593300 -0.922100 -1.990700 1.401500 -1.647100 -2.884400 -0.079400 -1.281000 -0.782300 -0.196400 -0.850300 -0.580100 -0.614200 -1.838900 0.285900 0.678600 -0.488000 1.042400 0.075100 0.551200 -0.825600 -1.338600 0.185800 -1.841400 -1.523200 0.544500 0.044900 -0.795600 1.313700 -0.560500 -0.189600 1.989100 -0.239600 -2.540900 -0.320100 -0.861200 -3.036000 -0.909000 1.794400 -0.582800 0.105000 0.547000 -1.591800 1.865200 !entry.FYK.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.FYK.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "FYK" 1 34 1 "n" 0 !entry.FYK.unit.residuesPdbSequenceNumber array int 0 !entry.FYK.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.FYK.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.GBL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.086312 "H5'" "H1" 0 1 131072 21 1 0.132485 "H5''" "H1" 0 1 131072 22 1 0.132485 "C4'" "CT" 0 1 131072 23 6 0.108676 "H4'" "H1" 0 1 131072 24 1 0.012981 "O4'" "OS" 0 1 131072 25 8 -0.506278 "C1'" "CT" 0 1 131072 26 6 0.017819 "C3'" "CT" 0 1 131072 27 6 -0.050228 "H3'" "H1" 0 1 131072 28 1 0.181284 "C2'" "CT" 0 1 131072 29 6 0.162858 "H2'" "H1" 0 1 131072 30 1 0.026237 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.664968 "H1'" "H2" 0 1 131072 33 1 0.187142 "O2'" "OS" 0 1 131072 34 8 -0.442294 "CM2" "CT" 0 1 131072 35 6 -0.018150 "HM'1" "H1" 0 1 131072 36 1 0.061589 "HM'2" "H1" 0 1 131072 37 1 0.061589 "HM'3" "H1" 0 1 131072 38 1 0.061589 !entry.GBL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.GBL.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GBL.unit.childsequence single int 2 !entry.GBL.unit.connect array int 16 0 !entry.GBL.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 34 1 29 30 1 31 32 1 34 35 1 35 36 1 35 37 1 35 38 1 !entry.GBL.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 !entry.GBL.unit.name single str "Cpptraj" !entry.GBL.unit.positions table dbl x dbl y dbl z 2.026200 1.559400 -1.206100 2.857400 2.570500 -1.626300 2.575000 3.264000 -2.410200 4.007400 2.624600 -1.005700 3.937800 1.564100 -0.090500 4.885200 1.093800 0.892200 6.006300 1.531100 1.166300 4.436600 0.003700 1.614800 5.032400 -0.348000 2.340400 3.223300 -0.573600 1.424600 2.911200 -1.577400 2.205400 3.607500 -2.275500 2.417600 1.932300 -1.818700 2.259800 2.321500 -0.177500 0.530300 2.727900 0.905500 -0.205300 -1.852900 -0.562700 3.021600 -3.377300 -1.884000 2.873900 -0.793400 -1.265300 3.795700 -1.268900 -0.323700 1.528600 -2.080300 0.193600 0.473900 -2.527400 1.143500 0.774200 -2.889800 -0.507800 0.262000 -1.296100 0.420200 -0.830400 -2.010900 0.695500 -1.607900 -0.341700 1.467200 -0.713800 0.658300 1.261400 -1.716200 -0.501600 -0.804000 -1.297300 0.040100 -1.187900 -0.429800 0.532300 -0.181800 -2.252800 1.479800 -0.705300 -2.110600 -1.330600 -1.835500 -1.868400 -0.821000 -2.641000 -2.177500 0.468200 1.941400 -2.546600 0.225100 -0.239900 -3.659300 -0.979000 0.373400 -4.123100 -1.037800 0.265900 -5.207300 -1.002300 1.437400 -3.887500 -1.855800 -0.108400 -3.690500 !entry.GBL.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.GBL.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "GBL" 1 39 1 "n" 0 !entry.GBL.unit.residuesPdbSequenceNumber array int 0 !entry.GBL.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GBL.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.GHY.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.893844 "S1" "S" 0 1 131072 13 16 -0.709805 "OP2" "O2" 0 1 131072 14 8 -0.658489 "O5'" "OS" 0 1 131072 15 8 -0.408750 "C5'" "CI" 0 1 131072 16 6 0.053280 "H5'" "H1" 0 1 131072 17 1 0.064834 "H5''" "H1" 0 1 131072 18 1 0.064834 "C4'" "CT" 0 1 131072 19 6 0.101691 "H4'" "H1" 0 1 131072 20 1 0.112099 "O4'" "OS" 0 1 131072 21 8 -0.370821 "C1'" "CT" 0 1 131072 22 6 0.064357 "C3'" "CT" 0 1 131072 23 6 0.193070 "H3'" "H1" 0 1 131072 24 1 0.058723 "C2'" "CT" 0 1 131072 25 6 0.063975 "H2'" "H1" 0 1 131072 26 1 0.092811 "O2'" "OH" 0 1 131072 27 8 -0.641621 "O3'" "OS" 0 1 131072 28 8 -0.443003 "H1'" "H2" 0 1 131072 29 1 0.174164 "HO2'" "HO" 0 1 131072 30 1 0.399698 !entry.GHY.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.GHY.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GHY.unit.childsequence single int 2 !entry.GHY.unit.connect array int 12 28 !entry.GHY.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 27 30 1 !entry.GHY.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.GHY.unit.name single str "Cpptraj" !entry.GHY.unit.positions table dbl x dbl y dbl z -2.064400 -0.864400 -1.595700 -1.375000 -2.055800 -1.482400 -0.300800 -2.039700 -1.337500 -2.025200 -3.248200 -1.556700 -1.470900 -4.171900 -1.468200 -3.456300 -3.322700 -1.754900 -4.113600 -4.358500 -1.833900 -4.078400 -2.099800 -1.855100 -5.073300 -2.107900 -1.991800 -3.455900 -0.869000 -1.782000 -4.135000 0.155500 -1.883400 3.134000 -2.380300 -0.120100 2.344900 -4.220900 0.153000 3.838700 -2.441700 -1.429100 1.890000 -1.366900 -0.292700 2.094200 0.022400 -0.506900 2.670100 0.174700 -1.421400 2.657000 0.440400 0.329900 0.764700 0.782400 -0.631900 0.983400 1.847600 -0.729100 0.015900 0.371700 -1.773500 -1.380200 0.460500 -1.474800 -0.167600 0.599100 0.569000 -0.213800 -0.455800 0.846500 -1.510200 1.018000 -0.045200 -2.338400 0.550500 0.494100 -1.684300 2.437800 -0.109100 0.192300 1.383300 1.702900 -1.854300 1.159100 -2.169000 -1.618500 2.803500 0.795400 !entry.GHY.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.GHY.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "GHY" 1 31 1 "n" 0 !entry.GHY.unit.residuesPdbSequenceNumber array int 0 !entry.GHY.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GHY.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.GJM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CJ" 0 1 131072 19 6 -0.008363 "H5'" "H1" 0 1 131072 20 1 0.059412 "H5''" "H1" 0 1 131072 21 1 0.059412 "C4'" "CT" 0 1 131072 22 6 0.128358 "H4'" "H1" 0 1 131072 23 1 0.092663 "O4'" "OS" 0 1 131072 24 8 -0.447366 "C1'" "CT" 0 1 131072 25 6 -0.014313 "C3'" "C7" 0 1 131072 26 6 0.056181 "H3'" "H1" 0 1 131072 27 1 0.077613 "C2'" "CT" 0 1 131072 28 6 -0.103509 "H2'" "HC" 0 1 131072 29 1 0.056575 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.541238 "H1'" "H2" 0 1 131072 32 1 0.153956 "H2''" "HC" 0 1 131072 33 1 0.056575 !entry.GJM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.GJM.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GJM.unit.childsequence single int 2 !entry.GJM.unit.connect array int 15 0 !entry.GJM.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 29 1 28 33 1 30 31 1 !entry.GJM.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.GJM.unit.name single str "Cpptraj" !entry.GJM.unit.positions table dbl x dbl y dbl z 1.663400 1.082600 1.433300 0.892300 2.141500 1.800800 -0.116900 2.218400 1.416300 1.371100 3.112400 2.651400 0.513100 4.264800 3.039400 2.671800 3.032300 3.166000 3.167100 3.861600 3.927500 3.427500 1.950600 2.790000 4.358200 1.887900 3.161300 3.018500 0.943900 1.950500 3.813600 0.035400 1.714400 0.458500 4.333900 4.126700 -0.496900 4.144800 2.645500 0.939800 5.188500 2.646300 -3.686400 1.937000 0.781400 -3.622900 3.200700 -0.002300 -3.578900 2.503800 2.719000 -2.337700 1.103100 0.467700 -2.058500 0.592800 -0.831900 -1.973400 1.420200 -1.538600 -2.883300 -0.045700 -1.153800 -0.756200 -0.231900 -0.880100 -0.631400 -0.608200 -1.897700 0.355200 0.602100 -0.550100 1.088900 0.013900 0.516400 -0.762400 -1.417100 0.106200 -1.770500 -1.640000 0.465000 0.106200 -0.901300 1.247400 -0.504800 -0.333100 1.950000 -0.156000 -2.583800 -0.455900 -0.770300 -3.062400 -1.065700 1.880000 -0.612300 0.093000 0.623400 -1.709500 1.766600 !entry.GJM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.GJM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "GJM" 1 34 1 "n" 0 !entry.GJM.unit.residuesPdbSequenceNumber array int 0 !entry.GJM.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GJM.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.GKW.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CJ" 0 1 131072 19 6 -0.008530 "H5'" "H1" 0 1 131072 20 1 0.057590 "H5''" "H1" 0 1 131072 21 1 0.057590 "C4'" "CT" 0 1 131072 22 6 0.124421 "H4'" "H1" 0 1 131072 23 1 0.089822 "O4'" "OS" 0 1 131072 24 8 -0.456285 "C1'" "CT" 0 1 131072 25 6 0.051479 "C3'" "C7" 0 1 131072 26 6 0.054458 "H3'" "H1" 0 1 131072 27 1 0.075233 "C2'" "CT" 0 1 131072 28 6 -0.105572 "H2'" "HC" 0 1 131072 29 1 0.054840 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.520758 "H1'" "H2" 0 1 131072 32 1 0.137788 "H2''" "HC" 0 1 131072 33 1 0.054840 !entry.GKW.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.GKW.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GKW.unit.childsequence single int 2 !entry.GKW.unit.connect array int 15 0 !entry.GKW.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 29 1 28 33 1 30 31 1 !entry.GKW.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.GKW.unit.name single str "Cpptraj" !entry.GKW.unit.positions table dbl x dbl y dbl z 6.006300 0.681800 -2.775900 4.933300 0.307900 -2.299100 4.857400 -0.957500 -1.756700 3.738800 -1.522200 -1.182000 3.819400 -2.656100 -0.702800 2.573200 -0.741000 -1.167300 2.573300 0.543800 -1.674000 3.691600 1.080900 -2.231400 3.637700 2.495100 -2.787700 5.692200 -1.515000 -1.772800 1.653200 1.115800 -1.634700 4.370600 3.115600 -2.270800 3.888100 2.476400 -3.849000 2.646000 2.931200 -2.660900 -1.573300 2.975900 -1.030900 -0.475400 3.970600 -0.891800 -2.825400 3.336000 0.515800 -0.921500 1.516700 -0.789700 -1.684700 0.327000 -0.958000 -1.957200 0.212400 -2.008600 -2.604500 0.403400 -0.375500 -0.932600 -0.936400 -0.495900 -1.610900 -1.786400 -0.596800 0.212300 -1.157500 -1.320400 1.360000 -1.281100 -0.491100 -0.451900 -0.841400 0.966900 -0.948000 -0.028900 1.503900 1.035100 -0.546600 0.810400 1.189900 0.527700 0.707100 -0.614400 -2.079300 1.662500 -1.548600 -2.216600 1.950900 1.497800 -2.339300 -0.253800 1.620500 -0.934200 1.644900 !entry.GKW.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.GKW.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "GKW" 1 34 1 "n" 0 !entry.GKW.unit.residuesPdbSequenceNumber array int 0 !entry.GKW.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GKW.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.GLP.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 1.166744 "OP1" "O2" 0 1 131072 14 8 -0.775638 "OP2" "O2" 0 1 131072 15 8 -0.775638 "O5'" "OS" 0 1 131072 16 8 -0.498667 "C5'" "CI" 0 1 131072 17 6 -0.083393 "H5'" "H1" 0 1 131072 18 1 0.137610 "H5''" "H1" 0 1 131072 19 1 0.137610 "C4'" "CT" 0 1 131072 20 6 0.112879 "H4'" "H1" 0 1 131072 21 1 0.013484 "O4'" "OS" 0 1 131072 22 8 -0.489160 "C1'" "CT" 0 1 131072 23 6 0.006395 "C3'" "CT" 0 1 131072 24 6 -0.048530 "H3'" "H1" 0 1 131072 25 1 0.188296 "C2'" "CT" 0 1 131072 26 6 0.169157 "H2'" "H1" 0 1 131072 27 1 0.027252 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.593188 "H1'" "H2" 0 1 131072 30 1 0.196609 "O2'" "OS" 0 1 131072 31 8 -0.427338 "CM2" "CT" 0 1 131072 32 6 -0.017536 "HM'1" "H1" 0 1 131072 33 1 0.063971 "HM'2" "H1" 0 1 131072 34 1 0.063971 "HM'3" "H1" 0 1 131072 35 1 0.063971 !entry.GLP.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.GLP.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GLP.unit.childsequence single int 2 !entry.GLP.unit.connect array int 13 0 !entry.GLP.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 16 1 13 14 1 13 15 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 28 1 24 25 1 26 31 1 26 27 1 28 29 1 31 32 1 32 33 1 32 34 1 32 35 1 !entry.GLP.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 !entry.GLP.unit.name single str "Cpptraj" !entry.GLP.unit.positions table dbl x dbl y dbl z 1.676500 1.618600 -1.169300 2.274900 2.648100 -1.858100 1.820300 3.017600 -2.771600 3.427000 3.202800 -1.405200 3.891200 4.008300 -1.954800 3.972300 2.684100 -0.200600 5.082100 3.169300 0.289000 5.433300 2.773900 1.146700 5.556000 3.918200 -0.190500 3.415200 1.711200 0.490100 2.254400 1.166100 0.036200 1.777200 0.252600 0.714600 -2.846000 0.095800 2.955000 -3.523100 1.418700 3.086600 -1.887100 -0.296200 4.028400 -1.992900 0.140600 1.571300 -2.619900 0.353700 0.302000 -3.133600 1.318100 0.297500 -3.369300 -0.422200 0.126700 -1.635600 0.331000 -0.881900 -2.219300 0.399200 -1.801600 -0.715900 1.414500 -0.856400 0.389000 1.055200 -1.686500 -0.757700 -0.922900 -0.942200 -0.333600 -1.065400 0.054600 0.382700 -0.479800 -1.878600 1.316300 -0.901500 -1.504000 -1.471000 -2.102500 -1.351800 -0.893700 -2.911600 -1.387700 0.217700 1.490900 -2.670600 0.273500 -0.875500 -3.259300 -0.882000 -0.484600 -4.003800 -0.784000 -0.849200 -5.027400 -0.988000 0.599400 -4.041500 -1.787600 -0.918300 -3.580000 !entry.GLP.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.GLP.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "GLP" 1 36 1 "n" 0 !entry.GLP.unit.residuesPdbSequenceNumber array int 0 !entry.GLP.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GLP.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.GMM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 0.046639 "H5'" "H1" 0 1 131072 20 1 0.056753 "H5''" "H1" 0 1 131072 21 1 0.056753 "C4'" "CT" 0 1 131072 22 6 0.089016 "H4'" "H1" 0 1 131072 23 1 0.098127 "O4'" "OS" 0 1 131072 24 8 -0.413046 "C1'" "CT" 0 1 131072 25 6 -0.013748 "C3'" "CT" 0 1 131072 26 6 0.169005 "H3'" "H1" 0 1 131072 27 1 0.051404 "C2'" "CT" 0 1 131072 28 6 0.056001 "H2'" "H1" 0 1 131072 29 1 0.081243 "O2'" "OH" 0 1 131072 30 8 -0.557350 "O3'" "OH" 0 1 131072 31 8 -0.557350 "HO3'" "HO" 0 1 131072 32 1 0.490839 "H1'" "H2" 0 1 131072 33 1 0.163311 "HO2'" "HO" 0 1 131072 34 1 0.490839 !entry.GMM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.GMM.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GMM.unit.childsequence single int 2 !entry.GMM.unit.connect array int 15 0 !entry.GMM.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 !entry.GMM.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.GMM.unit.name single str "Cpptraj" !entry.GMM.unit.positions table dbl x dbl y dbl z -1.524800 -1.616400 1.173800 -0.454300 -2.133100 1.838900 0.548100 -1.897200 1.507300 -0.620400 -2.961200 2.927000 0.561300 -3.525100 3.634300 -1.901700 -3.285000 3.390900 -2.125300 -4.012500 4.357000 -2.964500 -2.744800 2.713900 -3.884700 -2.973600 3.044600 -2.879100 -1.918600 1.621500 -3.930000 -1.515500 1.126600 0.580700 -3.163400 4.663200 1.487000 -3.229700 3.139400 0.500200 -4.614200 3.642700 4.132200 -1.249000 0.668500 4.242800 -1.969700 2.553600 4.373400 -2.419200 -0.218200 2.603900 -0.781200 0.442300 2.192000 -0.172400 -0.774000 2.380600 -0.851200 -1.607600 2.769200 0.739100 -0.937900 0.695500 0.183900 -0.760200 0.460200 0.726600 -1.678100 -0.122700 -0.982700 -0.707800 -1.329900 -0.674800 -0.010500 0.267000 1.051900 0.431200 0.696100 0.658900 1.355700 -1.245400 0.792100 0.440800 -1.651100 0.922000 1.447300 -1.959300 1.598900 -0.500900 0.572800 2.442000 0.294200 1.528200 2.600500 0.471900 -2.174900 -0.767600 -0.698000 -1.765900 2.549700 -0.333300 !entry.GMM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.GMM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "GMM" 1 35 1 "n" 0 !entry.GMM.unit.residuesPdbSequenceNumber array int 0 !entry.GMM.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GMM.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.GNX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.077909 "H5'" "H1" 0 1 131072 20 1 0.111868 "H5''" "H1" 0 1 131072 21 1 0.111868 "C4'" "CT" 0 1 131072 22 6 0.169905 "H4'" "H1" 0 1 131072 23 1 0.035906 "O4'" "OS" 0 1 131072 24 8 -0.576937 "C1'" "CT" 0 1 131072 25 6 0.036169 "C3'" "CT" 0 1 131072 26 6 0.088203 "H3'" "H1" 0 1 131072 27 1 0.159629 "C2'" "CT" 0 1 131072 28 6 0.025443 "H2'" "H1" 0 1 131072 29 1 0.060776 "F2'" "F" 0 1 131072 30 9 -0.286505 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.665778 "H1'" "H2" 0 1 131072 33 1 0.184242 !entry.GNX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.GNX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GNX.unit.childsequence single int 2 !entry.GNX.unit.connect array int 15 0 !entry.GNX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 31 32 1 !entry.GNX.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.GNX.unit.name single str "Cpptraj" !entry.GNX.unit.positions table dbl x dbl y dbl z 0.082700 -2.061800 0.149100 0.603800 -2.163700 1.422300 0.634000 -1.330700 2.113500 1.064700 -3.350700 1.730700 0.830200 -4.093400 0.561600 1.062500 -5.437300 0.163800 1.627600 -6.369400 0.912400 1.751700 -7.290600 0.521500 1.946700 -6.133700 1.841600 0.704800 -5.878000 -1.044200 0.119100 -5.015100 -1.866600 -0.164000 -5.402100 -2.837300 -0.166100 -3.733400 -1.643800 0.229700 -3.320700 -0.400900 4.624700 0.457000 0.166500 5.106500 -0.730300 1.730200 5.200800 -0.208100 -1.033800 3.010900 0.413900 0.019100 2.325500 1.212100 -0.945800 2.694900 0.979700 -1.946700 2.520200 2.269000 -0.751200 0.801200 0.991600 -0.928800 0.351200 1.724500 -1.603100 0.446900 -0.303600 -1.416500 -0.523500 -0.890100 -0.547400 0.170300 1.184200 0.461400 0.876200 0.852200 1.227100 -1.019600 0.216700 0.397900 -1.267500 -0.178400 1.384700 -2.144000 0.811300 -0.157900 -0.218600 2.552300 0.673500 -0.628100 2.712500 1.573200 -1.376500 -1.258900 -1.126400 !entry.GNX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.GNX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "GNX" 1 34 1 "n" 0 !entry.GNX.unit.residuesPdbSequenceNumber array int 0 !entry.GNX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GNX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.GPO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.086803 "H5'" "H1" 0 1 131072 20 1 0.131623 "H5''" "H1" 0 1 131072 21 1 0.131623 "C4'" "CT" 0 1 131072 22 6 0.107968 "H4'" "H1" 0 1 131072 23 1 0.012897 "O4'" "OS" 0 1 131072 24 8 -0.509161 "C1'" "CT" 0 1 131072 25 6 0.036517 "C3'" "CT" 0 1 131072 26 6 -0.050514 "H3'" "H1" 0 1 131072 27 1 0.180104 "C2'" "CT" 0 1 131072 28 6 0.161798 "H2'" "H1" 0 1 131072 29 1 0.026066 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.659808 "H1'" "H2" 0 1 131072 32 1 0.186016 "O2'" "OS" 0 1 131072 33 8 -0.444811 "CM2" "CT" 0 1 131072 34 6 -0.018253 "HM'1" "H1" 0 1 131072 35 1 0.061188 "HM'2" "H1" 0 1 131072 36 1 0.061188 "HM'3" "H1" 0 1 131072 37 1 0.061188 !entry.GPO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.GPO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GPO.unit.childsequence single int 2 !entry.GPO.unit.connect array int 15 0 !entry.GPO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 33 1 28 29 1 30 31 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.GPO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.GPO.unit.name single str "Cpptraj" !entry.GPO.unit.positions table dbl x dbl y dbl z 1.914400 1.525100 -1.301000 2.687900 2.509000 -1.875700 2.333800 3.116700 -2.700700 3.880200 2.645300 -1.351800 3.893100 1.663600 -0.346100 4.852600 1.227200 0.607000 6.069700 1.725500 0.744000 6.673100 1.341200 1.453600 6.368100 2.477800 0.140200 4.590200 0.230800 1.454300 3.395000 -0.341700 1.376900 3.209800 -1.151700 2.070400 2.397100 -0.050700 0.545300 2.703700 0.979100 -0.302600 -2.440800 -0.298500 3.021700 -4.044900 -1.505400 2.774600 -1.518500 -1.046700 3.918600 -1.702800 -0.165400 1.582800 -2.363600 0.389400 0.446600 -2.731600 1.390600 0.681400 -3.222100 -0.233200 0.191100 -1.463600 0.478500 -0.797700 -2.086200 0.783300 -1.640900 -0.415000 1.423800 -0.653000 0.528500 1.141800 -1.685000 -0.760100 -0.834000 -1.160000 -0.310100 -1.230000 -0.245800 0.385700 -0.351200 -2.071400 1.288500 -0.887400 -1.773700 -1.662400 -1.795700 -1.743500 -1.226400 -2.656600 -2.010100 0.254800 1.740400 -2.551900 0.205800 -0.589700 -3.480900 -0.851400 0.084400 -4.167300 -0.918000 -0.306600 -5.184400 -0.654200 1.154300 -4.237900 -1.813400 -0.077600 -3.679300 !entry.GPO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.GPO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "GPO" 1 38 1 "n" 0 !entry.GPO.unit.residuesPdbSequenceNumber array int 0 !entry.GPO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GPO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.GSY.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.074670 "H5'" "H1" 0 1 131072 21 1 0.117349 "H5''" "H1" 0 1 131072 22 1 0.117349 "C4'" "CT" 0 1 131072 23 6 0.178230 "H4'" "H1" 0 1 131072 24 1 0.037666 "O4'" "OS" 0 1 131072 25 8 -0.552955 "C1'" "CT" 0 1 131072 26 6 -0.009426 "C3'" "CT" 0 1 131072 27 6 0.092524 "H3'" "H1" 0 1 131072 28 1 0.167450 "C2'" "CT" 0 1 131072 29 6 0.026690 "H2'" "H1" 0 1 131072 30 1 0.063754 "F2'" "F" 0 1 131072 31 9 -0.274596 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.601618 "H1'" "H2" 0 1 131072 34 1 0.217451 !entry.GSY.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.GSY.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GSY.unit.childsequence single int 2 !entry.GSY.unit.connect array int 16 0 !entry.GSY.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 32 33 1 !entry.GSY.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.GSY.unit.name single str "Cpptraj" !entry.GSY.unit.positions table dbl x dbl y dbl z 0.384400 -2.162500 0.168600 1.577000 -1.991100 0.837400 2.192400 -1.132100 0.599600 1.999200 -2.895900 1.758800 3.328700 -2.687100 2.473400 1.127300 -4.024200 1.987700 1.407000 -4.980900 2.846200 0.746100 -5.736800 2.944900 2.267000 -4.957700 3.373100 -0.027700 -4.200900 1.364800 -0.426900 -3.274900 0.451500 -1.519700 -3.444700 -0.095100 3.815200 -1.769000 2.139900 3.990400 -3.530700 2.271000 3.160900 -2.626400 3.549800 4.604100 1.729100 -0.055700 5.364000 1.272400 -1.255100 5.070700 1.249900 1.276800 3.086700 1.174600 -0.224700 2.256200 1.562800 -1.323500 2.727200 1.275600 -2.266200 2.131700 2.648200 -1.326400 0.857500 0.921700 -1.270700 0.252800 1.349200 -2.074200 0.913200 -0.489200 -1.468400 -0.150300 -1.100100 -0.736300 0.126800 1.164000 0.057100 0.832900 1.044000 0.883100 -0.870200 -0.001000 0.062200 -1.084900 -0.326100 1.082300 -2.052300 0.321000 -0.588700 -0.501000 2.454600 0.089300 -0.986900 2.618200 0.941400 -0.871300 -1.550000 -1.428100 !entry.GSY.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.GSY.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "GSY" 1 35 1 "n" 0 !entry.GSY.unit.residuesPdbSequenceNumber array int 0 !entry.GSY.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GSY.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.GZH.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 1.165356 "OP1" "O2" 0 1 131072 17 8 -0.776462 "OP2" "O2" 0 1 131072 18 8 -0.776462 "O5'" "OS" 0 1 131072 19 8 -0.495631 "C5'" "CJ" 0 1 131072 20 6 -0.008093 "H5'" "H1" 0 1 131072 21 1 0.062367 "H5''" "H1" 0 1 131072 22 1 0.062367 "C4'" "CT" 0 1 131072 23 6 0.134743 "H4'" "H1" 0 1 131072 24 1 0.097273 "O4'" "OS" 0 1 131072 25 8 -0.432899 "C1'" "CT" 0 1 131072 26 6 -0.010660 "C3'" "C7" 0 1 131072 27 6 0.058976 "H3'" "H1" 0 1 131072 28 1 0.081474 "C2'" "CT" 0 1 131072 29 6 -0.100161 "H2'" "HC" 0 1 131072 30 1 0.059389 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.457488 "H1'" "H2" 0 1 131072 33 1 0.186780 "H2''" "HC" 0 1 131072 34 1 0.059389 !entry.GZH.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.GZH.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GZH.unit.childsequence single int 2 !entry.GZH.unit.connect array int 16 0 !entry.GZH.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 30 1 29 34 1 31 32 1 !entry.GZH.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.GZH.unit.name single str "Cpptraj" !entry.GZH.unit.positions table dbl x dbl y dbl z 2.503000 -0.883600 -1.231900 2.559200 0.417400 -1.677800 1.669900 1.031600 -1.597200 3.696000 0.919700 -2.226400 3.727500 2.359800 -2.722600 4.819100 0.013900 -2.299600 5.982900 0.359000 -2.807100 6.718200 -0.331800 -2.818600 6.124500 1.289000 -3.171200 4.788700 -1.236000 -1.862000 3.636500 -1.709300 -1.313600 3.639000 -2.867000 -0.886700 2.766400 2.851600 -2.564300 3.961100 2.375500 -3.788300 4.500100 2.914900 -2.188300 -1.308100 3.116600 -0.819600 -1.716000 3.285700 -2.244400 -0.216500 3.995700 -0.310300 -0.771400 1.596100 -0.663800 -1.629900 0.475400 -0.869000 -1.928300 0.429300 -1.918200 -2.533000 0.599500 -0.267700 -0.982000 -0.869900 -0.480600 -1.734600 -1.651400 -0.605800 0.124700 -1.152400 -1.338500 1.280300 -1.388800 -0.546000 -0.468400 -0.891100 0.973200 -0.891400 -0.074500 1.563400 1.034100 -0.703100 0.799600 1.269100 0.360600 0.751500 -0.716500 -2.146400 1.605200 -1.656900 -2.224000 1.876100 1.363500 -2.465400 -0.365700 1.602100 -1.178400 1.600600 !entry.GZH.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.GZH.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "GZH" 1 35 1 "n" 0 !entry.GZH.unit.residuesPdbSequenceNumber array int 0 !entry.GZH.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.GZH.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.HAX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.893844 "S1" "S" 0 1 131072 13 16 -0.709805 "OP2" "O2" 0 1 131072 14 8 -0.658489 "O5'" "OS" 0 1 131072 15 8 -0.408750 "C5'" "CI" 0 1 131072 16 6 0.045664 "H5'" "H1" 0 1 131072 17 1 0.055566 "H5''" "H1" 0 1 131072 18 1 0.055566 "C4'" "CT" 0 1 131072 19 6 0.087155 "H4'" "H1" 0 1 131072 20 1 0.096075 "O4'" "OS" 0 1 131072 21 8 -0.419247 "C1'" "CT" 0 1 131072 22 6 0.055157 "C3'" "CT" 0 1 131072 23 6 0.165471 "H3'" "H1" 0 1 131072 24 1 0.050329 "C2'" "CT" 0 1 131072 25 6 0.054830 "H2'" "H1" 0 1 131072 26 1 0.079544 "O2'" "OH" 0 1 131072 27 8 -0.562700 "O3'" "OH" 0 1 131072 28 8 -0.562700 "HO3'" "HO" 0 1 131072 29 1 0.479254 "H1'" "H2" 0 1 131072 30 1 0.149268 "HO2'" "HO" 0 1 131072 31 1 0.479254 !entry.HAX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.HAX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HAX.unit.childsequence single int 2 !entry.HAX.unit.connect array int 12 0 !entry.HAX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 30 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 27 31 1 28 29 1 !entry.HAX.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.HAX.unit.name single str "Cpptraj" !entry.HAX.unit.positions table dbl x dbl y dbl z -2.063600 -0.848900 -1.620100 -1.365300 -2.031000 -1.472600 -0.290300 -2.000400 -1.337300 -2.007300 -3.229800 -1.500600 -1.445700 -4.146000 -1.385700 -3.439600 -3.320200 -1.682700 -4.090500 -4.362300 -1.720900 -4.071400 -2.105500 -1.817000 -5.067500 -2.124900 -1.942800 -3.457000 -0.868600 -1.790900 -4.145800 0.147000 -1.917600 3.159700 -2.304800 -0.130800 2.390200 -4.119200 0.318700 3.792100 -2.463300 -1.468500 1.907200 -1.301100 -0.305800 2.099700 0.073800 -0.606200 2.644900 0.172300 -1.546600 2.693600 0.537700 0.183200 0.765900 0.830200 -0.731500 0.987500 1.891500 -0.861900 0.008300 0.396200 -1.860100 -1.385700 0.483000 -1.550100 -0.160300 0.687400 0.484400 -0.210700 -0.358100 0.797200 -1.505600 1.082800 -0.138100 -2.331700 0.634300 0.419300 -1.680600 2.499900 -0.244500 0.182100 1.521800 1.593200 0.952200 1.145100 2.075600 -1.872200 1.155200 -2.261000 -1.569600 2.910700 0.642500 !entry.HAX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.HAX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "HAX" 1 32 1 "n" 0 !entry.HAX.unit.residuesPdbSequenceNumber array int 0 !entry.HAX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HAX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.HDK.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.039852 "H5'" "H1" 0 1 131072 21 1 0.125900 "H5''" "H1" 0 1 131072 22 1 0.125900 "C4'" "CT" 0 1 131072 23 6 0.175615 "H4'" "H1" 0 1 131072 24 1 0.050876 "O4'" "OS" 0 1 131072 25 8 -0.469357 "C1'" "CT" 0 1 131072 26 6 -0.007816 "C3'" "CT" 0 1 131072 27 6 0.073802 "H3'" "H1" 0 1 131072 28 1 0.205679 "C2'" "CT" 0 1 131072 29 6 0.105155 "H2'" "H1" 0 1 131072 30 1 -0.003283 "O2'" "OS" 0 1 131072 31 8 -0.450591 "O3'" "OS" 0 1 131072 32 8 -0.449925 "H1'" "H2" 0 1 131072 33 1 0.257437 "C6'" "CT" 0 1 131072 34 6 0.146420 "H6'" "H1" 0 1 131072 35 1 0.029181 "H6''" "H1" 0 1 131072 36 1 0.029181 "C7'" "CT" 0 1 131072 37 6 0.183322 "H7'" "H1" 0 1 131072 38 1 0.040622 "O7'" "OS" 0 1 131072 39 8 -0.383333 "H7''" "H1" 0 1 131072 40 1 0.040622 "C8'" "CT" 0 1 131072 41 6 0.073819 "H8'1" "H1" 0 1 131072 42 1 0.042905 "H8'2" "H1" 0 1 131072 43 1 0.042905 "H8'3" "H1" 0 1 131072 44 1 0.042905 !entry.HDK.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.HDK.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HDK.unit.childsequence single int 2 !entry.HDK.unit.connect array int 16 32 !entry.HDK.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 34 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.HDK.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.HDK.unit.name single str "Cpptraj" !entry.HDK.unit.positions table dbl x dbl y dbl z -0.397700 2.101000 -2.098100 -0.012500 2.465000 -3.371600 0.317100 1.700900 -4.065600 -0.037600 3.763700 -3.771700 0.406400 4.136500 -5.181800 -0.500600 4.720800 -2.796600 -0.576600 6.011100 -3.041700 -0.922300 6.612500 -2.309100 -0.313700 6.374900 -3.945100 -0.897800 4.393900 -1.578700 -0.872800 3.085300 -1.203400 -1.260700 2.836100 -0.060000 0.716000 3.256000 -5.746900 1.244300 4.833700 -5.129700 -0.416800 4.621500 -5.708900 -5.221700 -0.284200 1.191800 -6.132000 -0.654800 0.069800 -5.500700 0.992000 1.911200 -3.736500 -0.132400 0.554800 -3.085100 -1.222800 -0.102900 -3.682100 -1.555100 -0.955400 -2.988900 -2.064500 0.587200 -1.677100 -0.868900 -0.614900 -1.211900 -1.777900 -1.004900 -1.697700 0.111400 -1.644600 -0.378700 0.649000 -1.726000 -0.759100 -0.270800 0.451700 -1.297800 0.552200 0.922100 0.367000 0.325100 -0.415300 0.785000 1.226900 0.036400 1.396200 -0.603900 -0.757900 -0.339800 -1.211700 1.441800 0.159900 0.098700 -2.504100 2.493600 -0.584100 0.151900 2.150600 -0.802700 1.163200 2.956800 0.403600 0.139200 3.535200 -1.638200 -0.253700 3.015700 -2.586500 -0.397000 4.540800 -1.834600 0.741200 3.991900 -1.354600 -1.203500 5.471500 -0.762800 0.834100 6.234400 -1.013300 1.572000 4.973300 0.154500 1.150400 5.958000 -0.599300 -0.129000 !entry.HDK.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.HDK.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "HDK" 1 45 1 "n" 0 !entry.HDK.unit.residuesPdbSequenceNumber array int 0 !entry.HDK.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HDK.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.HDN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 0.058555 "H5'" "H1" 0 1 131072 18 1 0.071252 "H5''" "H1" 0 1 131072 19 1 0.071252 "C4'" "CT" 0 1 131072 20 6 0.111758 "H4'" "H1" 0 1 131072 21 1 0.123196 "O4'" "OS" 0 1 131072 22 8 -0.337284 "C1'" "CT" 0 1 131072 23 6 -0.011226 "C3'" "CT" 0 1 131072 24 6 0.212182 "H3'" "H1" 0 1 131072 25 1 0.064536 "C2'" "CT" 0 1 131072 26 6 0.070308 "H2'" "H1" 0 1 131072 27 1 0.101999 "O2'" "OH" 0 1 131072 28 8 -0.583592 "O3'" "OS" 0 1 131072 29 8 -0.609145 "H1'" "H2" 0 1 131072 30 1 0.205033 "HO2'" "HO" 0 1 131072 31 1 0.439266 !entry.HDN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.HDN.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HDN.unit.childsequence single int 2 !entry.HDN.unit.connect array int 0 29 !entry.HDN.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 23 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 31 1 !entry.HDN.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.HDN.unit.name single str "Cpptraj" !entry.HDN.unit.positions table dbl x dbl y dbl z -0.597300 -0.162600 -0.209900 0.263000 -1.078300 0.315800 -0.124300 -1.994200 0.744600 1.625600 -0.870100 0.311700 2.549500 -1.879400 0.899500 2.170200 0.291700 -0.248000 3.373200 0.543800 -0.288100 1.290200 1.196100 -0.780900 1.677100 2.030700 -1.183200 -0.075000 1.061600 -0.818100 -0.709800 1.983400 -1.325700 3.154400 -1.413800 1.679100 3.211200 -2.266600 0.123300 1.994800 -2.710500 1.336300 -3.760300 0.757100 -4.816100 -3.461200 0.741700 -3.880800 -4.277500 -0.161000 -3.130800 -4.235800 -1.154900 -3.582400 -5.315500 0.178100 -3.163300 -3.855500 -0.282700 -1.654200 -4.551500 -0.956800 -1.150400 -2.534200 -0.790100 -1.508500 -2.092400 -0.475200 -0.193400 -3.838300 1.045100 -0.889500 -3.307900 1.794000 -1.480800 -2.979200 0.669600 0.333400 -2.386600 1.528300 0.657800 -3.758000 0.153400 1.414800 -5.138000 1.536100 -0.534300 -2.293100 -1.341600 0.443500 -4.504300 0.766800 1.584800 !entry.HDN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.HDN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "HDN" 1 32 1 "n" 0 !entry.HDN.unit.residuesPdbSequenceNumber array int 0 !entry.HDN.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HDN.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.HEJ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 0.045795 "H5'" "H1" 0 1 131072 20 1 0.055726 "H5''" "H1" 0 1 131072 21 1 0.055726 "C4'" "CT" 0 1 131072 22 6 0.087405 "H4'" "H1" 0 1 131072 23 1 0.096351 "O4'" "OS" 0 1 131072 24 8 -0.418414 "C1'" "CT" 0 1 131072 25 6 0.032336 "C3'" "CT" 0 1 131072 26 6 0.165946 "H3'" "H1" 0 1 131072 27 1 0.050473 "C2'" "CT" 0 1 131072 28 6 0.054987 "H2'" "H1" 0 1 131072 29 1 0.079772 "O2'" "OH" 0 1 131072 30 8 -0.562000 "O3'" "OH" 0 1 131072 31 8 -0.562000 "HO3'" "HO" 0 1 131072 32 1 0.480774 "H1'" "H2" 0 1 131072 33 1 0.164715 "HO2'" "HO" 0 1 131072 34 1 0.480774 !entry.HEJ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.HEJ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HEJ.unit.childsequence single int 2 !entry.HEJ.unit.connect array int 15 0 !entry.HEJ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 !entry.HEJ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.HEJ.unit.name single str "Cpptraj" !entry.HEJ.unit.positions table dbl x dbl y dbl z -2.018300 -0.595200 -1.364200 -1.495800 -1.849900 -1.587500 -0.443500 -2.010600 -1.792000 -2.372200 -2.823300 -1.528700 -3.575300 -2.149200 -1.258500 -4.928300 -2.542600 -1.074300 -5.377900 -3.785300 -1.118200 -6.363500 -3.944300 -0.976300 -4.732100 -4.542100 -1.294800 -5.887900 -1.645100 -0.839100 -5.536700 -0.365600 -0.784600 -6.336400 0.338800 -0.595100 -4.321100 0.158100 -0.934100 -3.369900 -0.795300 -1.166200 2.604400 -2.688400 0.037500 1.529800 -4.286400 0.651800 3.126800 -3.054200 -1.306900 1.562300 -1.471900 -0.167100 2.016400 -0.165900 -0.494000 2.576600 -0.195400 -1.430400 2.684400 0.191800 0.291500 0.857100 0.833500 -0.647900 1.285000 1.827100 -0.796000 0.043800 0.538800 -1.784000 -1.332200 0.723600 -1.445300 -0.081100 0.904500 0.566200 -0.282200 -0.099900 0.946100 -1.356800 1.447800 -0.089000 -2.234300 1.171700 0.499500 -1.324400 2.862200 -0.310100 0.378200 1.752300 1.621400 1.091000 1.304300 2.130500 -1.839700 1.335100 -2.195600 -1.152500 3.321900 0.542400 !entry.HEJ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.HEJ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "HEJ" 1 35 1 "n" 0 !entry.HEJ.unit.residuesPdbSequenceNumber array int 0 !entry.HEJ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HEJ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.HHH.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.894036 "OP1" "O2" 0 1 131072 13 8 -0.658772 "S2" "S" 0 1 131072 14 16 -0.710061 "O5'" "OS" 0 1 131072 15 8 -0.408403 "C5'" "CI" 0 1 131072 16 6 -0.078147 "H5'" "H1" 0 1 131072 17 1 0.111464 "H5''" "H1" 0 1 131072 18 1 0.111464 "C4'" "CT" 0 1 131072 19 6 0.169292 "H4'" "H1" 0 1 131072 20 1 0.035777 "O4'" "OS" 0 1 131072 21 8 -0.578704 "C1'" "CT" 0 1 131072 22 6 0.061649 "C3'" "CT" 0 1 131072 23 6 0.087884 "H3'" "H1" 0 1 131072 24 1 0.159053 "C2'" "CT" 0 1 131072 25 6 0.025351 "H2'" "H1" 0 1 131072 26 1 0.060556 "F2'" "F" 0 1 131072 27 9 -0.287383 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.663348 "H1'" "H2" 0 1 131072 30 1 0.166838 !entry.HHH.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.HHH.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HHH.unit.childsequence single int 2 !entry.HHH.unit.connect array int 12 0 !entry.HHH.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 30 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 28 29 1 !entry.HHH.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.HHH.unit.name single str "Cpptraj" !entry.HHH.unit.positions table dbl x dbl y dbl z 0.216900 -2.287800 0.108600 1.433300 -2.356400 0.758000 2.159700 -1.565500 0.602900 1.729900 -3.403200 1.574700 2.688000 -3.446300 2.073000 0.789700 -4.480000 1.799300 0.984300 -5.459800 2.516000 -0.405300 -4.338800 1.132100 -1.088400 -5.062200 1.268200 -0.747000 -3.289100 0.301500 -1.863600 -3.275500 -0.223200 4.831700 1.155200 0.182300 5.292200 0.433000 1.399000 4.968600 3.120300 0.639000 3.258600 0.815100 -0.000200 2.492400 1.366900 -1.069700 2.957100 1.122500 -2.026900 2.461100 2.454200 -0.974000 1.047200 0.842900 -1.088400 0.499300 1.370200 -1.873400 1.002300 -0.550400 -1.378800 -0.147900 -1.113900 -0.742000 0.300100 1.045800 0.236000 0.964200 0.785800 1.065300 -0.803600 -0.011700 0.108600 -1.095000 -0.388400 1.091200 -1.919000 0.475600 -0.558700 -0.199400 2.388300 0.359300 -0.685500 2.550500 1.219100 -0.863500 -1.439000 -1.503200 !entry.HHH.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.HHH.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "HHH" 1 31 1 "n" 0 !entry.HHH.unit.residuesPdbSequenceNumber array int 0 !entry.HHH.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HHH.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.HHY.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.086208 "H5'" "H1" 0 1 131072 21 1 0.132667 "H5''" "H1" 0 1 131072 22 1 0.132667 "C4'" "CT" 0 1 131072 23 6 0.108825 "H4'" "H1" 0 1 131072 24 1 0.012999 "O4'" "OS" 0 1 131072 25 8 -0.505672 "C1'" "CT" 0 1 131072 26 6 -0.009687 "C3'" "CT" 0 1 131072 27 6 -0.050168 "H3'" "H1" 0 1 131072 28 1 0.181532 "C2'" "CT" 0 1 131072 29 6 0.163081 "H2'" "H1" 0 1 131072 30 1 0.026273 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.666048 "H1'" "H2" 0 1 131072 33 1 0.210951 "O2'" "OS" 0 1 131072 34 8 -0.441764 "CM2" "CT" 0 1 131072 35 6 -0.018128 "HM'1" "H1" 0 1 131072 36 1 0.061673 "HM'2" "H1" 0 1 131072 37 1 0.061673 "HM'3" "H1" 0 1 131072 38 1 0.061673 !entry.HHY.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.HHY.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HHY.unit.childsequence single int 2 !entry.HHY.unit.connect array int 16 0 !entry.HHY.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 34 1 29 30 1 31 32 1 34 35 1 35 36 1 35 37 1 35 38 1 !entry.HHY.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 !entry.HHY.unit.name single str "Cpptraj" !entry.HHY.unit.positions table dbl x dbl y dbl z 1.531100 1.643800 -1.285100 2.071900 2.715600 -1.964000 1.565300 3.096100 -2.843000 3.226900 3.301700 -1.552400 3.807000 4.476400 -2.332000 3.833800 2.747200 -0.367000 4.953900 3.209500 0.145400 5.308600 2.770600 0.981600 5.430500 3.985800 -0.288000 3.322400 1.736600 0.315100 2.158200 1.172200 -0.110200 1.726900 0.235600 0.565700 3.184300 4.729600 -3.191200 4.808000 4.223400 -2.685400 3.878600 5.349000 -1.680600 -2.826500 0.145300 2.946000 -4.206500 -1.333200 2.919500 -1.857400 -0.237000 4.008900 -2.033000 0.094400 1.532300 -2.701800 0.308300 0.289200 -3.226700 1.265800 0.305600 -3.444200 -0.478100 0.137700 -1.752500 0.303100 -0.921600 -2.363600 0.370600 -1.823400 -0.848300 1.400200 -0.911000 0.238200 1.063300 -1.774400 -0.860600 -0.939000 -1.017500 -0.406800 -1.083300 -0.034400 0.247000 -0.470400 -1.980900 1.196800 -0.882500 -1.637700 -1.572300 -2.126000 -1.418900 -0.997400 -2.945400 -1.468900 0.031900 1.497800 -2.752200 0.104700 -0.853300 -3.362900 -1.077000 -0.471500 -4.070400 -1.004500 -0.826700 -5.099500 -1.198000 0.611200 -4.096100 -1.964500 -0.919800 -3.624000 !entry.HHY.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.HHY.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "HHY" 1 39 1 "n" 0 !entry.HHY.unit.residuesPdbSequenceNumber array int 0 !entry.HHY.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HHY.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.HOJ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 1.166744 "OP1" "O2" 0 1 131072 13 8 -0.775638 "OP2" "O2" 0 1 131072 14 8 -0.775638 "O5'" "OS" 0 1 131072 15 8 -0.498667 "C5'" "CI" 0 1 131072 16 6 -0.045700 "H5'" "H1" 0 1 131072 17 1 0.111963 "H5''" "H1" 0 1 131072 18 1 0.111963 "C4'" "CT" 0 1 131072 19 6 0.156174 "H4'" "H1" 0 1 131072 20 1 0.045244 "O4'" "OS" 0 1 131072 21 8 -0.538238 "C1'" "CT" 0 1 131072 22 6 0.068333 "C3'" "CT" 0 1 131072 23 6 0.065632 "H3'" "H1" 0 1 131072 24 1 0.182910 "C2'" "CT" 0 1 131072 25 6 0.093514 "H2'" "H1" 0 1 131072 26 1 -0.003765 "O2'" "OS" 0 1 131072 27 8 -0.516718 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.634288 "H1'" "H2" 0 1 131072 30 1 0.184926 "C6'" "CT" 0 1 131072 31 6 0.130212 "H6'" "H1" 0 1 131072 32 1 0.025950 "H6''" "H1" 0 1 131072 33 1 0.025950 "C7'" "CT" 0 1 131072 34 6 0.163029 "H7'" "H1" 0 1 131072 35 1 0.036125 "O7'" "OS" 0 1 131072 36 8 -0.439589 "H7''" "H1" 0 1 131072 37 1 0.036125 "C8'" "CT" 0 1 131072 38 6 0.065648 "H8'1" "H1" 0 1 131072 39 1 0.038155 "H8'2" "H1" 0 1 131072 40 1 0.038155 "H8'3" "H1" 0 1 131072 41 1 0.038155 !entry.HOJ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.HOJ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HOJ.unit.childsequence single int 2 !entry.HOJ.unit.connect array int 12 0 !entry.HOJ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 15 1 12 13 1 12 14 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 30 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 27 31 1 28 29 1 31 34 1 31 32 1 31 33 1 34 36 1 34 35 1 34 37 1 36 38 1 38 39 1 38 40 1 38 41 1 !entry.HOJ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 !entry.HOJ.unit.name single str "Cpptraj" !entry.HOJ.unit.positions table dbl x dbl y dbl z -0.357700 2.151800 -1.779100 0.173000 2.579100 -2.979700 0.582300 1.850000 -3.671700 0.190100 3.898800 -3.308400 0.612400 4.217400 -4.251300 -0.351700 4.907900 -2.425800 -0.368500 6.116800 -2.648400 -0.882300 4.412600 -1.258400 -1.276700 5.081900 -0.622500 -0.927300 3.082100 -0.887100 -1.438100 2.797900 0.199200 -5.380400 -0.472300 1.086200 -6.230500 -0.711200 -0.116100 -5.693400 0.721700 1.923400 -3.861300 -0.267200 0.551300 -3.163800 -1.300700 -0.148800 -3.709400 -1.568900 -1.056400 -3.103200 -2.191600 0.481000 -1.730000 -0.904000 -0.549800 -1.235800 -1.783100 -0.971700 -1.693900 0.139500 -1.515600 -0.375300 0.688000 -1.472900 -0.884100 -0.373700 0.611900 -1.466700 0.388500 1.131900 0.275400 0.313600 -0.122000 0.609500 1.188900 0.438100 1.355400 -0.598800 -0.325800 -0.455300 -1.386000 1.535800 0.388100 -1.822200 1.232700 0.211800 0.176400 -2.238800 2.559200 0.045100 -0.745600 2.854300 0.803200 -0.019500 2.389700 0.541000 -1.702200 3.701000 -0.971700 -0.935900 3.325900 -1.787300 -1.555700 4.210800 -1.521300 0.283300 4.512300 -0.489900 -1.484900 5.007500 -0.613200 1.035400 5.409400 -1.127300 1.909400 4.411300 0.233100 1.378400 5.840800 -0.249600 0.431400 !entry.HOJ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.HOJ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "HOJ" 1 42 1 "n" 0 !entry.HOJ.unit.residuesPdbSequenceNumber array int 0 !entry.HOJ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HOJ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.HPF.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 0.048512 "H5'" "H1" 0 1 131072 20 1 0.059032 "H5''" "H1" 0 1 131072 21 1 0.059032 "C4'" "CT" 0 1 131072 22 6 0.092591 "H4'" "H1" 0 1 131072 23 1 0.102067 "O4'" "OS" 0 1 131072 24 8 -0.401138 "C1'" "CT" 0 1 131072 25 6 -0.013351 "C3'" "CT" 0 1 131072 26 6 0.175792 "H3'" "H1" 0 1 131072 27 1 0.053468 "C2'" "CT" 0 1 131072 28 6 0.058250 "H2'" "H1" 0 1 131072 29 1 0.084505 "O2'" "OH" 0 1 131072 30 8 -0.547050 "O3'" "OH" 0 1 131072 31 8 -0.547050 "HO3'" "HO" 0 1 131072 32 1 0.456929 "H1'" "H2" 0 1 131072 33 1 0.169869 "HO2'" "HO" 0 1 131072 34 1 0.456929 !entry.HPF.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.HPF.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HPF.unit.childsequence single int 2 !entry.HPF.unit.connect array int 15 0 !entry.HPF.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 !entry.HPF.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.HPF.unit.name single str "Cpptraj" !entry.HPF.unit.positions table dbl x dbl y dbl z -1.534900 -1.611700 1.172700 -0.462100 -2.128500 1.834100 0.538700 -1.895100 1.497000 -0.623700 -2.953100 2.925200 0.561500 -3.514200 3.629600 -1.903300 -3.278500 3.392800 -2.123200 -4.006500 4.359300 -2.968700 -2.738500 2.719500 -3.887700 -2.967100 3.053700 -2.887400 -1.912100 1.626900 -3.939600 -1.508000 1.135900 0.534800 -3.226200 4.681500 1.487400 -3.143800 3.187800 0.548100 -4.602800 3.560200 4.113300 -1.302800 0.687500 4.406800 -2.343400 -0.339400 4.193900 -1.711100 2.119100 2.585600 -0.831400 0.447700 2.185100 -0.202600 -0.764700 2.370700 -0.871500 -1.607300 2.771600 0.705700 -0.915600 0.691900 0.170600 -0.758800 0.469200 0.721300 -1.675000 -0.142300 -0.985700 -0.718400 -1.343900 -0.671700 -0.013800 0.267300 1.038700 0.433600 0.689600 0.638800 1.358000 -1.247600 0.794500 0.436400 -1.657200 0.930300 1.440600 -1.948100 1.606200 -0.509600 0.589700 2.424500 0.302300 1.547100 2.562200 0.469200 -2.194300 -0.760500 -0.695400 -1.746400 2.551400 -0.337500 !entry.HPF.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.HPF.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "HPF" 1 35 1 "n" 0 !entry.HPF.unit.residuesPdbSequenceNumber array int 0 !entry.HPF.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HPF.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.HQC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CJ" 0 1 131072 20 6 -0.007227 "H5'" "H1" 0 1 131072 21 1 0.071822 "H5''" "H1" 0 1 131072 22 1 0.071822 "C4'" "CT" 0 1 131072 23 6 0.155171 "H4'" "H1" 0 1 131072 24 1 0.112020 "O4'" "OS" 0 1 131072 25 8 -0.386613 "C1'" "CT" 0 1 131072 26 6 -0.009520 "C3'" "C7" 0 1 131072 27 6 0.067917 "H3'" "H1" 0 1 131072 28 1 0.093826 "C2'" "CT" 0 1 131072 29 6 -0.089452 "H2'" "HC" 0 1 131072 30 1 0.068393 "O3'" "OS" 0 1 131072 31 8 -0.443561 "H1'" "H2" 0 1 131072 32 1 0.215098 "H2''" "HC" 0 1 131072 33 1 0.068393 !entry.HQC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.HQC.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HQC.unit.childsequence single int 2 !entry.HQC.unit.connect array int 16 31 !entry.HQC.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 30 1 29 33 1 !entry.HQC.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.HQC.unit.name single str "Cpptraj" !entry.HQC.unit.positions table dbl x dbl y dbl z 2.517300 -0.863500 -1.083000 2.550000 0.397700 -1.634300 1.656600 1.009400 -1.588300 3.670700 0.864600 -2.244100 3.677100 2.260300 -2.855500 4.802100 -0.033500 -2.267100 5.952000 0.280400 -2.823700 6.694800 -0.401700 -2.793400 6.077800 1.180900 -3.260700 4.793100 -1.244900 -1.731300 3.657000 -1.683400 -1.124600 3.677200 -2.804000 -0.609100 2.714400 2.755400 -2.717700 3.889400 2.191900 -3.923600 4.454300 2.863600 -2.383800 -1.374900 3.010400 -1.048000 -0.203200 3.926700 -1.024400 -2.508600 3.542500 0.539200 -0.812900 1.525700 -0.751400 -1.659000 0.383300 -0.819500 -1.978300 0.223100 -1.850900 -2.548100 0.552200 -0.209100 -0.965300 -0.892700 -0.309000 -1.686000 -1.712300 -0.346900 0.149200 -1.203100 -1.145000 1.312500 -1.330500 -0.340000 -0.443800 -0.749900 1.133100 -0.901200 0.103400 1.639200 1.050200 -0.524000 0.933800 1.245000 0.537800 0.780500 -0.657800 -1.939700 1.882600 1.424400 -2.382700 -0.056000 1.636000 -0.898500 1.774400 !entry.HQC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.HQC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "HQC" 1 34 1 "n" 0 !entry.HQC.unit.residuesPdbSequenceNumber array int 0 !entry.HQC.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HQC.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.HSF.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CJ" 0 1 131072 19 6 -0.007106 "H5'" "H1" 0 1 131072 20 1 0.073146 "H5''" "H1" 0 1 131072 21 1 0.073146 "C4'" "CT" 0 1 131072 22 6 0.158030 "H4'" "H1" 0 1 131072 23 1 0.114084 "O4'" "OS" 0 1 131072 24 8 -0.380135 "C1'" "CT" 0 1 131072 25 6 -0.012162 "C3'" "C7" 0 1 131072 26 6 0.069168 "H3'" "H1" 0 1 131072 27 1 0.095555 "C2'" "CT" 0 1 131072 28 6 -0.087953 "H2'" "HC" 0 1 131072 29 1 0.069653 "O3'" "OS" 0 1 131072 30 8 -0.436535 "H1'" "H2" 0 1 131072 31 1 0.189546 "H2''" "HC" 0 1 131072 32 1 0.069653 !entry.HSF.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.HSF.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HSF.unit.childsequence single int 2 !entry.HSF.unit.connect array int 15 30 !entry.HSF.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 29 1 28 32 1 !entry.HSF.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.HSF.unit.name single str "Cpptraj" !entry.HSF.unit.positions table dbl x dbl y dbl z 1.677700 1.113700 1.437700 0.965500 2.216100 1.797400 -0.043200 2.340800 1.422700 1.505200 3.173700 2.627700 0.716800 4.378200 3.006300 2.805400 3.032300 3.130900 3.351700 3.845200 3.874800 3.499400 1.907600 2.762800 4.429900 1.801800 3.124900 3.029600 0.912900 1.941900 3.772700 -0.038300 1.707300 0.638800 4.440000 4.092700 -0.287900 4.333700 2.584400 1.216000 5.274600 2.635800 -3.852700 1.888700 0.549500 -5.276100 0.452900 0.537100 -3.841500 2.424000 1.937500 -2.434400 1.150800 0.319900 -2.074800 0.609600 -0.946900 -1.957900 1.416400 -1.672700 -2.866200 -0.055300 -1.298100 -0.765500 -0.195900 -0.883100 -0.566400 -0.614900 -1.871600 0.305700 0.668300 -0.508300 1.044800 0.061400 0.541000 -0.821400 -1.339600 0.146700 -1.844200 -1.525700 0.482200 0.034400 -0.806700 1.290200 -0.577800 -0.200100 1.959200 -0.247000 -2.532800 -0.371600 1.802900 -0.597800 0.104800 0.524000 -1.608900 1.844100 !entry.HSF.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.HSF.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "HSF" 1 33 1 "n" 0 !entry.HSF.unit.residuesPdbSequenceNumber array int 0 !entry.HSF.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.HSF.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.IAW.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.894036 "OP1" "O2" 0 1 131072 13 8 -0.658772 "S2" "S" 0 1 131072 14 16 -0.710061 "O5'" "OS" 0 1 131072 15 8 -0.408403 "C5'" "CJ" 0 1 131072 16 6 -0.008534 "H5'" "H1" 0 1 131072 17 1 0.057540 "H5''" "H1" 0 1 131072 18 1 0.057540 "C4'" "CT" 0 1 131072 19 6 0.124313 "H4'" "H1" 0 1 131072 20 1 0.089744 "O4'" "OS" 0 1 131072 21 8 -0.456530 "C1'" "CT" 0 1 131072 22 6 0.051435 "C3'" "C7" 0 1 131072 23 6 0.054411 "H3'" "H1" 0 1 131072 24 1 0.075168 "C2'" "CT" 0 1 131072 25 6 -0.105629 "H2'" "HC" 0 1 131072 26 1 0.054793 "O3'" "OH" 0 1 131072 27 8 -0.400000 "HO3'" "HO" 0 1 131072 28 1 0.520198 "H1'" "H2" 0 1 131072 29 1 0.139194 "H2''" "HC" 0 1 131072 30 1 0.054793 !entry.IAW.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.IAW.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IAW.unit.childsequence single int 2 !entry.IAW.unit.connect array int 12 0 !entry.IAW.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 27 1 23 24 1 25 26 1 25 30 1 27 28 1 !entry.IAW.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.IAW.unit.name single str "Cpptraj" !entry.IAW.unit.positions table dbl x dbl y dbl z 2.545100 -0.365200 -1.096000 2.527800 0.967400 -1.451400 1.576200 1.488700 -1.479100 3.679600 1.620000 -1.764500 3.652000 2.663000 -2.046000 4.962500 0.950900 -1.728500 6.044200 1.467000 -2.002700 4.905600 -0.368600 -1.341000 5.777500 -0.863700 -1.289900 3.758500 -1.063300 -1.008400 3.848400 -2.242600 -0.655600 -1.734700 3.149200 0.001700 -0.681400 4.058700 0.528900 -3.125900 3.033100 1.464800 -1.067100 1.684300 -0.142800 -1.788100 0.594000 -0.706400 -2.030500 0.814500 -1.747700 -2.723900 0.459500 -0.161000 -1.004600 -0.731300 -0.649200 -1.649000 -1.521200 -1.041300 0.165700 -0.643100 -1.461900 1.290200 -1.065400 -0.699700 -0.560200 -1.102500 0.780300 -1.069500 -0.496500 1.533800 0.929900 -0.783600 0.758600 1.087200 0.269200 0.997600 -0.736600 -2.495000 1.047800 -1.676500 -2.710300 1.259400 1.408800 -2.145100 -0.825600 1.496200 -1.417700 1.442100 !entry.IAW.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.IAW.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "IAW" 1 31 1 "n" 0 !entry.IAW.unit.residuesPdbSequenceNumber array int 0 !entry.IAW.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IAW.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.IIB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.077330 "H5'" "H1" 0 1 131072 21 1 0.112848 "H5''" "H1" 0 1 131072 22 1 0.112848 "C4'" "CT" 0 1 131072 23 6 0.171394 "H4'" "H1" 0 1 131072 24 1 0.036221 "O4'" "OS" 0 1 131072 25 8 -0.572648 "C1'" "CT" 0 1 131072 26 6 -0.009761 "C3'" "CT" 0 1 131072 27 6 0.088976 "H3'" "H1" 0 1 131072 28 1 0.161028 "C2'" "CT" 0 1 131072 29 6 0.025666 "H2'" "H1" 0 1 131072 30 1 0.061308 "F2'" "F" 0 1 131072 31 9 -0.284375 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.673148 "H1'" "H2" 0 1 131072 34 1 0.209111 !entry.IIB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.IIB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IIB.unit.childsequence single int 2 !entry.IIB.unit.connect array int 16 0 !entry.IIB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 32 33 1 !entry.IIB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.IIB.unit.name single str "Cpptraj" !entry.IIB.unit.positions table dbl x dbl y dbl z 0.423800 -2.147100 0.118100 1.607600 -1.987800 0.804900 2.210900 -1.109900 0.610400 2.036000 -2.926200 1.689100 3.356500 -2.729800 2.423600 1.179100 -4.076000 1.860300 1.466200 -5.065800 2.678100 0.815500 -5.834600 2.738200 2.320800 -5.052800 3.213800 0.031400 -4.241300 1.220700 -0.374300 -3.281500 0.345600 -1.460900 -3.442700 -0.215900 3.832600 -1.791300 2.134900 4.032000 -3.554400 2.190600 3.179200 -2.718900 3.500100 4.652700 1.697000 -0.132600 5.221500 1.052900 1.081900 4.606500 3.676200 0.278600 3.116700 1.198700 -0.251600 2.269300 1.627400 -1.316900 2.720400 1.374200 -2.278400 2.147000 2.711600 -1.273400 0.874700 0.981800 -1.252000 0.255700 1.416000 -2.040900 0.941900 -0.425600 -1.468400 -0.116600 -1.052100 -0.743000 0.163100 1.200800 0.090500 0.884700 1.080200 0.903100 -0.820900 0.023900 0.100000 -0.999600 -0.324900 1.119200 -2.027100 0.344800 -0.506000 -0.477100 2.487600 0.143300 -0.950300 2.658800 1.009700 -0.848400 -1.473600 -1.440600 !entry.IIB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.IIB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "IIB" 1 35 1 "n" 0 !entry.IIB.unit.residuesPdbSequenceNumber array int 0 !entry.IIB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IIB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.IIY.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.077920 "H5'" "H1" 0 1 131072 20 1 0.111849 "H5''" "H1" 0 1 131072 21 1 0.111849 "C4'" "CT" 0 1 131072 22 6 0.169877 "H4'" "H1" 0 1 131072 23 1 0.035901 "O4'" "OS" 0 1 131072 24 8 -0.577018 "C1'" "CT" 0 1 131072 25 6 0.036163 "C3'" "CT" 0 1 131072 26 6 0.088188 "H3'" "H1" 0 1 131072 27 1 0.159603 "C2'" "CT" 0 1 131072 28 6 0.025439 "H2'" "H1" 0 1 131072 29 1 0.060766 "F2'" "F" 0 1 131072 30 9 -0.286545 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.666078 "H1'" "H2" 0 1 131072 33 1 0.184211 !entry.IIY.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.IIY.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IIY.unit.childsequence single int 2 !entry.IIY.unit.connect array int 15 0 !entry.IIY.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 31 32 1 !entry.IIY.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.IIY.unit.name single str "Cpptraj" !entry.IIY.unit.positions table dbl x dbl y dbl z 0.139200 -1.981400 0.141100 0.795800 -2.034600 1.353100 0.876000 -1.182000 2.015700 1.317000 -3.201600 1.641800 0.980900 -3.982300 0.523400 1.204000 -5.331600 0.138100 1.865700 -6.230800 0.846800 1.961400 -7.162000 0.471900 2.265300 -5.966800 1.736300 0.733500 -5.813900 -1.013900 0.043900 -4.987900 -1.792300 -0.329100 -5.408400 -2.717500 -0.248900 -3.707300 -1.573600 0.263500 -3.250700 -0.390200 4.491000 0.008800 -0.059600 4.781700 -0.891000 1.088900 5.250800 1.808100 0.464400 2.880900 0.173800 -0.138200 2.262800 1.037800 -1.091200 2.576000 0.763400 -2.100600 2.579700 2.066700 -0.908500 0.724900 0.991800 -1.032600 0.349000 1.770300 -1.701000 0.214800 -0.254000 -1.512700 -0.596600 -0.854200 -0.503000 0.161100 1.261600 0.376100 0.916800 1.003300 1.122300 -1.008100 0.268700 0.461900 -1.138600 -0.106100 1.478700 -2.200600 0.824600 0.019200 -0.248200 2.633200 0.517400 -0.615300 2.845400 1.424600 -1.502900 -1.274700 -0.950600 !entry.IIY.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.IIY.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "IIY" 1 34 1 "n" 0 !entry.IIY.unit.residuesPdbSequenceNumber array int 0 !entry.IIY.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IIY.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.IJB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.075033 "H5'" "H1" 0 1 131072 20 1 0.152288 "H5''" "H1" 0 1 131072 21 1 0.152288 "C4'" "CT" 0 1 131072 22 6 0.124919 "H4'" "H1" 0 1 131072 23 1 0.014922 "O4'" "OS" 0 1 131072 24 8 -0.440121 "C1'" "CT" 0 1 131072 25 6 0.042251 "C3'" "CT" 0 1 131072 26 6 -0.043664 "H3'" "H1" 0 1 131072 27 1 0.208381 "C2'" "CT" 0 1 131072 28 6 0.187201 "H2'" "H1" 0 1 131072 29 1 0.030159 "O3'" "OS" 0 1 131072 30 8 -0.392829 "H1'" "H2" 0 1 131072 31 1 0.215221 "O2'" "OS" 0 1 131072 32 8 -0.384497 "CM2" "CT" 0 1 131072 33 6 -0.015778 "HM'1" "H1" 0 1 131072 34 1 0.070795 "HM'2" "H1" 0 1 131072 35 1 0.070795 "HM'3" "H1" 0 1 131072 36 1 0.070795 !entry.IJB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.IJB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IJB.unit.childsequence single int 2 !entry.IJB.unit.connect array int 15 30 !entry.IJB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 32 1 28 29 1 32 33 1 33 34 1 33 35 1 33 36 1 !entry.IJB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 !entry.IJB.unit.name single str "Cpptraj" !entry.IJB.unit.positions table dbl x dbl y dbl z 1.620800 1.516100 -1.327900 2.385200 2.396200 -2.059900 1.993500 2.931700 -2.917400 3.617200 2.533400 -1.639200 3.667100 1.676400 -0.527100 4.669600 1.321600 0.415500 5.907200 1.787700 0.427000 6.534600 1.465900 1.147900 6.194200 2.453600 -0.276400 4.425900 0.456000 1.401000 3.207000 -0.066200 1.471900 3.036100 -0.765800 2.280400 2.170500 0.162600 0.669600 2.458200 1.055000 -0.325000 -1.887300 -1.280400 2.814700 -1.652300 -0.214900 3.826900 -0.492100 -2.698100 3.177300 -1.562500 -0.647700 1.357100 -2.351200 0.407200 0.806200 -2.329300 1.273600 1.471500 -3.391000 0.083300 0.715600 -1.863600 0.855700 -0.582400 -2.627100 1.516700 -0.998400 -0.651000 1.601600 -0.485900 0.187300 1.182000 -1.554400 -1.635600 -0.315600 -1.563800 -1.968000 -1.260500 -1.129500 -0.104500 -0.317300 -1.689900 0.271500 -0.819700 -0.798600 -2.323700 -0.043400 -2.781500 -0.154100 1.668900 -2.471100 0.447700 -1.025400 -2.812200 0.491600 -0.360200 -4.072600 0.881000 -1.049200 -4.823500 1.157600 0.502100 -4.031400 -0.499600 -0.039800 -4.391000 !entry.IJB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.IJB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "IJB" 1 37 1 "n" 0 !entry.IJB.unit.residuesPdbSequenceNumber array int 0 !entry.IJB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IJB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.IKE.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.083554 "H5'" "H1" 0 1 131072 21 1 0.137326 "H5''" "H1" 0 1 131072 22 1 0.137326 "C4'" "CT" 0 1 131072 23 6 0.112647 "H4'" "H1" 0 1 131072 24 1 0.013456 "O4'" "OS" 0 1 131072 25 8 -0.490106 "C1'" "CT" 0 1 131072 26 6 -0.009389 "C3'" "CT" 0 1 131072 27 6 -0.048623 "H3'" "H1" 0 1 131072 28 1 0.187908 "C2'" "CT" 0 1 131072 29 6 0.168809 "H2'" "H1" 0 1 131072 30 1 0.027196 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.591298 "H1'" "H2" 0 1 131072 33 1 0.218360 "O2'" "OS" 0 1 131072 34 8 -0.428165 "CM2" "CT" 0 1 131072 35 6 -0.017570 "HM'1" "H1" 0 1 131072 36 1 0.063839 "HM'2" "H1" 0 1 131072 37 1 0.063839 "HM'3" "H1" 0 1 131072 38 1 0.063839 !entry.IKE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.IKE.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IKE.unit.childsequence single int 2 !entry.IKE.unit.connect array int 16 0 !entry.IKE.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 34 1 29 30 1 31 32 1 34 35 1 35 36 1 35 37 1 35 38 1 !entry.IKE.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 !entry.IKE.unit.name single str "Cpptraj" !entry.IKE.unit.positions table dbl x dbl y dbl z 1.526200 1.648700 -1.282700 2.030500 2.720200 -1.990100 1.507900 3.065300 -2.874400 3.169200 3.351000 -1.599600 3.707700 4.524900 -2.409800 3.799800 2.843300 -0.405700 4.907600 3.351900 0.089200 5.277800 2.946700 0.935800 5.352000 4.138800 -0.359000 3.323800 1.833600 0.302800 2.174900 1.224300 -0.101300 1.777000 0.290600 0.598500 3.072900 4.737800 -3.271300 4.714500 4.295300 -2.762700 3.755200 5.414200 -1.779200 -2.798700 0.036800 3.028000 -3.525500 1.333600 3.155400 -1.792800 -0.294400 4.078700 -1.990800 0.087500 1.617500 -2.664700 0.249800 0.364700 -3.214700 1.194000 0.357400 -3.389500 -0.556900 0.230100 -1.719800 0.237700 -0.851400 -2.337400 0.260100 -1.751100 -0.843000 1.356500 -0.885200 0.245700 1.020500 -1.746700 -0.795000 -0.981700 -0.914300 -0.327600 -1.078900 0.068100 0.290000 -0.518100 -1.905000 1.253200 -0.897100 -1.561800 -1.473200 -2.200300 -1.264900 -0.863700 -2.985000 -1.302800 0.022500 1.418500 -2.736600 0.141300 -0.946300 -3.272500 -1.061100 -0.625400 -3.975200 -0.986100 -1.002200 -4.996300 -1.222900 0.451200 -4.024700 -1.926200 -1.096000 -3.508200 !entry.IKE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.IKE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "IKE" 1 39 1 "n" 0 !entry.IKE.unit.residuesPdbSequenceNumber array int 0 !entry.IKE.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IKE.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.INI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.894036 "OP1" "O2" 0 1 131072 14 8 -0.658772 "S2" "S" 0 1 131072 15 16 -0.710061 "O5'" "OS" 0 1 131072 16 8 -0.408403 "C5'" "CI" 0 1 131072 17 6 -0.074041 "H5'" "H1" 0 1 131072 18 1 0.154029 "H5''" "H1" 0 1 131072 19 1 0.154029 "C4'" "CT" 0 1 131072 20 6 0.126348 "H4'" "H1" 0 1 131072 21 1 0.015092 "O4'" "OS" 0 1 131072 22 8 -0.434304 "C1'" "CT" 0 1 131072 23 6 0.007158 "C3'" "CT" 0 1 131072 24 6 -0.043087 "H3'" "H1" 0 1 131072 25 1 0.210763 "C2'" "CT" 0 1 131072 26 6 0.189341 "H2'" "H1" 0 1 131072 27 1 0.030504 "O3'" "OS" 0 1 131072 28 8 -0.387637 "H1'" "H2" 0 1 131072 29 1 0.220068 "O2'" "OS" 0 1 131072 30 8 -0.379415 "CM2" "CT" 0 1 131072 31 6 -0.015570 "HM'1" "H1" 0 1 131072 32 1 0.071604 "HM'2" "H1" 0 1 131072 33 1 0.071604 "HM'3" "H1" 0 1 131072 34 1 0.071604 !entry.INI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.INI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.INI.unit.childsequence single int 2 !entry.INI.unit.connect array int 13 28 !entry.INI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 29 1 24 26 1 24 28 1 24 25 1 26 30 1 26 27 1 30 31 1 31 32 1 31 33 1 31 34 1 !entry.INI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.INI.unit.name single str "Cpptraj" !entry.INI.unit.positions table dbl x dbl y dbl z 1.411900 1.658100 -1.134000 1.985000 2.566900 -1.993900 1.440800 2.891100 -2.875300 3.225600 3.058700 -1.751500 3.669500 3.766300 -2.436000 3.888600 2.609400 -0.578800 5.086400 3.041100 -0.286300 5.518900 2.700200 0.557500 5.545200 3.697900 -0.897300 3.353400 1.768400 0.281000 2.105000 1.285900 0.037200 1.640400 0.524100 0.888100 -2.545000 -0.963400 2.870900 -2.447100 0.198600 3.795600 -1.202300 -2.315600 3.546000 -2.034900 -0.467600 1.413500 -2.768300 0.490600 0.650600 -2.864800 1.421000 1.215400 -3.775500 0.114600 0.454100 -2.104100 0.814300 -0.698600 -2.824800 1.386200 -1.287300 -0.946600 1.630700 -0.523000 0.033800 1.154400 -1.432700 -1.694900 -0.440500 -1.504000 -2.041800 -1.351800 -1.012900 -0.161600 -0.368100 -1.432300 0.108000 -0.759200 -0.452200 -2.223800 -0.339200 -2.823100 -0.253000 1.497000 -2.429600 0.566300 -1.152100 -2.390700 0.749900 -0.618500 -3.700100 1.260200 -1.360000 -4.316400 1.372300 0.276100 -3.668500 -0.202100 -0.383700 -4.174200 !entry.INI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.INI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "INI" 1 35 1 "n" 0 !entry.INI.unit.residuesPdbSequenceNumber array int 0 !entry.INI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.INI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.IQG.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.894036 "OP1" "O2" 0 1 131072 13 8 -0.658772 "S2" "S" 0 1 131072 14 16 -0.710061 "O5'" "OS" 0 1 131072 15 8 -0.408403 "C5'" "CJ" 0 1 131072 16 6 -0.007346 "H5'" "H1" 0 1 131072 17 1 0.070524 "H5''" "H1" 0 1 131072 18 1 0.070524 "C4'" "CT" 0 1 131072 19 6 0.152365 "H4'" "H1" 0 1 131072 20 1 0.109995 "O4'" "OS" 0 1 131072 21 8 -0.392970 "C1'" "CT" 0 1 131072 22 6 0.063041 "C3'" "C7" 0 1 131072 23 6 0.066689 "H3'" "H1" 0 1 131072 24 1 0.092130 "C2'" "CT" 0 1 131072 25 6 -0.090923 "H2'" "HC" 0 1 131072 26 1 0.067157 "O3'" "OS" 0 1 131072 27 8 -0.450854 "H1'" "H2" 0 1 131072 28 1 0.170604 "H2''" "HC" 0 1 131072 29 1 0.067157 !entry.IQG.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.IQG.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IQG.unit.childsequence single int 2 !entry.IQG.unit.connect array int 12 27 !entry.IQG.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 28 1 23 25 1 23 27 1 23 24 1 25 26 1 25 29 1 !entry.IQG.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 !entry.IQG.unit.name single str "Cpptraj" !entry.IQG.unit.positions table dbl x dbl y dbl z 2.499600 -0.387600 -1.021900 2.463100 0.921100 -1.456900 1.507100 1.433900 -1.499000 3.603400 1.562400 -1.830200 3.561400 2.586300 -2.173700 4.893000 0.907200 -1.778100 5.964700 1.414600 -2.103000 4.855100 -0.387000 -1.311100 5.732200 -0.871500 -1.246800 3.720500 -1.069200 -0.916100 3.824900 -2.224500 -0.495500 -1.717200 3.157400 -0.030800 -0.637000 4.081100 0.409300 -3.026800 3.090000 1.508100 -1.057700 1.687900 -0.157500 -1.808300 0.575800 -0.632700 -2.073100 0.730700 -1.680200 -2.731000 0.486300 -0.056300 -1.035700 -0.748800 -0.505500 -1.688500 -1.560000 -0.834500 0.124100 -0.709300 -1.335000 1.260200 -1.075100 -0.561800 -0.570700 -1.032200 0.935000 -1.084000 -0.389700 1.654200 0.916600 -0.704900 0.881000 1.068200 0.361900 1.052500 -0.751000 -2.400300 1.279000 1.387700 -2.160100 -0.623000 1.492500 -1.292900 1.596800 !entry.IQG.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.IQG.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "IQG" 1 30 1 "n" 0 !entry.IQG.unit.residuesPdbSequenceNumber array int 0 !entry.IQG.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IQG.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.IRO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 1.166744 "OP1" "O2" 0 1 131072 14 8 -0.775638 "OP2" "O2" 0 1 131072 15 8 -0.775638 "O5'" "OS" 0 1 131072 16 8 -0.498667 "C5'" "CI" 0 1 131072 17 6 -0.061949 "H5'" "H1" 0 1 131072 18 1 0.138879 "H5''" "H1" 0 1 131072 19 1 0.138879 "C4'" "CT" 0 1 131072 20 6 0.210930 "H4'" "H1" 0 1 131072 21 1 0.044576 "O4'" "OS" 0 1 131072 22 8 -0.458747 "C1'" "CT" 0 1 131072 23 6 0.007522 "C3'" "CT" 0 1 131072 24 6 0.109500 "H3'" "H1" 0 1 131072 25 1 0.198173 "C2'" "CT" 0 1 131072 26 6 0.031587 "H2'" "H1" 0 1 131072 27 1 0.075451 "F2'" "F" 0 1 131072 28 9 -0.227812 "O3'" "OS" 0 1 131072 29 8 -0.450134 "H1'" "H2" 0 1 131072 30 1 0.231235 !entry.IRO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.IRO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IRO.unit.childsequence single int 2 !entry.IRO.unit.connect array int 13 29 !entry.IRO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 16 1 13 14 1 13 15 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 !entry.IRO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.IRO.unit.name single str "Cpptraj" !entry.IRO.unit.positions table dbl x dbl y dbl z 0.260200 -2.233900 0.310600 1.049800 -2.102300 1.430700 1.325300 -1.116100 1.784800 1.499400 -3.202800 2.084600 2.120300 -3.093600 2.962000 1.133500 -4.471100 1.558900 1.545300 -5.570000 2.132900 1.276300 -6.448800 1.719600 2.129900 -5.517500 2.951600 0.391300 -4.627800 0.481100 -0.050800 -3.518600 -0.168500 -0.749000 -3.688800 -1.172900 4.746900 1.470200 -0.304100 5.317900 0.888400 -1.553400 5.307700 0.996800 0.993600 3.173700 1.068600 -0.283600 2.272100 1.466100 -1.321500 2.638600 1.115400 -2.288900 2.201600 2.555500 -1.359900 0.860600 0.893400 -1.115000 0.200600 1.282500 -1.893400 0.875100 -0.524400 -1.204700 -0.219600 -1.044600 -0.460000 0.255200 1.224400 0.253900 1.029100 1.119500 1.017200 -0.774900 0.096500 0.411900 -0.875000 -0.198400 1.457900 -2.017100 0.455100 -0.088600 -0.326800 2.527200 0.304400 -1.017100 -1.352200 -1.146200 !entry.IRO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.IRO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "IRO" 1 31 1 "n" 0 !entry.IRO.unit.residuesPdbSequenceNumber array int 0 !entry.IRO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IRO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ITY.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CJ" 0 1 131072 19 6 -0.007338 "H5'" "H1" 0 1 131072 20 1 0.070616 "H5''" "H1" 0 1 131072 21 1 0.070616 "C4'" "CT" 0 1 131072 22 6 0.152564 "H4'" "H1" 0 1 131072 23 1 0.110138 "O4'" "OS" 0 1 131072 24 8 -0.392520 "C1'" "CT" 0 1 131072 25 6 0.063123 "C3'" "C7" 0 1 131072 26 6 0.066776 "H3'" "H1" 0 1 131072 27 1 0.092250 "C2'" "CT" 0 1 131072 28 6 -0.090819 "H2'" "HC" 0 1 131072 29 1 0.067244 "O3'" "OS" 0 1 131072 30 8 -0.450758 "H1'" "H2" 0 1 131072 31 1 0.168953 "H2''" "HC" 0 1 131072 32 1 0.067244 !entry.ITY.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.ITY.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ITY.unit.childsequence single int 2 !entry.ITY.unit.connect array int 15 30 !entry.ITY.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 29 1 28 32 1 !entry.ITY.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.ITY.unit.name single str "Cpptraj" !entry.ITY.unit.positions table dbl x dbl y dbl z 5.929100 0.707200 -2.708900 4.865000 0.325700 -2.218300 4.811600 -0.930100 -1.651500 3.705400 -1.501100 -1.060500 3.803400 -2.625100 -0.562400 2.528600 -0.737500 -1.050300 2.504300 0.536200 -1.584900 3.610900 1.079600 -2.159700 3.530900 2.480100 -2.746400 5.655000 -1.475200 -1.662900 1.575800 1.095500 -1.556000 4.256600 3.123700 -2.247900 3.775700 2.442200 -3.808500 2.533000 2.902700 -2.623300 -1.630300 2.871500 -1.092800 -2.861700 3.268700 0.460800 -0.532300 3.870400 -0.994100 -0.971800 1.422800 -0.816400 -1.731600 0.225500 -0.937700 -1.994400 0.061000 -1.984200 -2.655800 0.321600 -0.364700 -0.973100 -1.007300 -0.413800 -1.635500 -1.872300 -0.486600 0.189400 -1.233200 -1.210000 1.327800 -1.289100 -0.361700 -0.516400 -0.846400 1.048300 -1.050000 -0.032700 1.544900 0.964500 -0.515700 0.907200 1.091600 0.558100 0.767600 -0.674600 -2.056900 1.778100 1.495100 -2.333800 -0.082700 1.544200 -0.857700 1.765400 !entry.ITY.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ITY.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ITY" 1 33 1 "n" 0 !entry.ITY.unit.residuesPdbSequenceNumber array int 0 !entry.ITY.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ITY.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.IYL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 1.165356 "OP1" "O2" 0 1 131072 13 8 -0.776462 "OP2" "O2" 0 1 131072 14 8 -0.776462 "O5'" "OS" 0 1 131072 15 8 -0.495631 "C5'" "CJ" 0 1 131072 16 6 -0.006976 "H5'" "H1" 0 1 131072 17 1 0.074569 "H5''" "H1" 0 1 131072 18 1 0.074569 "C4'" "CT" 0 1 131072 19 6 0.161105 "H4'" "H1" 0 1 131072 20 1 0.116304 "O4'" "OS" 0 1 131072 21 8 -0.373168 "C1'" "CT" 0 1 131072 22 6 0.066657 "C3'" "C7" 0 1 131072 23 6 0.070514 "H3'" "H1" 0 1 131072 24 1 0.097415 "C2'" "CT" 0 1 131072 25 6 -0.086341 "H2'" "HC" 0 1 131072 26 1 0.071009 "O3'" "OS" 0 1 131072 27 8 -0.528966 "H1'" "H2" 0 1 131072 28 1 0.180390 "H2''" "HC" 0 1 131072 29 1 0.071009 !entry.IYL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.IYL.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IYL.unit.childsequence single int 2 !entry.IYL.unit.connect array int 12 27 !entry.IYL.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 15 1 12 13 1 12 14 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 28 1 23 25 1 23 27 1 23 24 1 25 26 1 25 29 1 !entry.IYL.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 !entry.IYL.unit.name single str "Cpptraj" !entry.IYL.unit.positions table dbl x dbl y dbl z 2.466800 -0.372400 -1.022500 2.426900 0.954900 -1.396500 1.471000 1.470000 -1.405000 3.564000 1.611700 -1.752100 3.519600 2.650300 -2.047800 4.853500 0.954100 -1.743900 5.922200 1.475100 -2.056500 4.818900 -0.360300 -1.336500 5.696100 -0.847900 -1.304100 3.687800 -1.059000 -0.961300 3.794600 -2.232600 -0.595700 -1.705000 3.164300 0.135500 -2.025000 3.644400 -1.239700 -0.721500 3.957300 0.927500 -1.064800 1.685500 -0.026800 -1.821000 0.597200 -0.554200 -2.082600 0.800100 -1.594700 -2.747800 0.489100 0.013500 -1.062500 -0.742000 -0.491900 -1.728600 -1.529100 -0.851700 0.090200 -0.681400 -1.330300 1.231600 -1.080200 -0.581700 -0.588000 -1.099200 0.930300 -1.091600 -0.487000 1.682700 0.900300 -0.773400 0.878800 1.056500 0.284500 1.096000 -0.770900 -2.483400 1.214400 1.358400 -2.161700 -0.690800 1.481000 -1.393100 1.563500 !entry.IYL.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.IYL.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "IYL" 1 30 1 "n" 0 !entry.IYL.unit.residuesPdbSequenceNumber array int 0 !entry.IYL.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.IYL.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.JBD.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 1.166744 "OP1" "O2" 0 1 131072 14 8 -0.775638 "OP2" "O2" 0 1 131072 15 8 -0.775638 "O5'" "OS" 0 1 131072 16 8 -0.498667 "C5'" "CI" 0 1 131072 17 6 -0.045235 "H5'" "H1" 0 1 131072 18 1 0.113072 "H5''" "H1" 0 1 131072 19 1 0.113072 "C4'" "CT" 0 1 131072 20 6 0.157721 "H4'" "H1" 0 1 131072 21 1 0.045692 "O4'" "OS" 0 1 131072 22 8 -0.532757 "C1'" "CT" 0 1 131072 23 6 0.006758 "C3'" "CT" 0 1 131072 24 6 0.066283 "H3'" "H1" 0 1 131072 25 1 0.184722 "C2'" "CT" 0 1 131072 26 6 0.094441 "H2'" "H1" 0 1 131072 27 1 -0.003727 "O2'" "OS" 0 1 131072 28 8 -0.511456 "O3'" "OH" 0 1 131072 29 8 -0.400000 "HO3'" "HO" 0 1 131072 30 1 0.643798 "H1'" "H2" 0 1 131072 31 1 0.207747 "C6'" "CT" 0 1 131072 32 6 0.131501 "H6'" "H1" 0 1 131072 33 1 0.026207 "H6''" "H1" 0 1 131072 34 1 0.026207 "C7'" "CT" 0 1 131072 35 6 0.164644 "H7'" "H1" 0 1 131072 36 1 0.036483 "O7'" "OS" 0 1 131072 37 8 -0.435113 "H7''" "H1" 0 1 131072 38 1 0.036483 "C8'" "CT" 0 1 131072 39 6 0.066298 "H8'1" "H1" 0 1 131072 40 1 0.038533 "H8'2" "H1" 0 1 131072 41 1 0.038533 "H8'3" "H1" 0 1 131072 42 1 0.038533 !entry.JBD.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.JBD.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JBD.unit.childsequence single int 2 !entry.JBD.unit.connect array int 13 0 !entry.JBD.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 16 1 13 14 1 13 15 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 31 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 32 1 29 30 1 32 35 1 32 33 1 32 34 1 35 37 1 35 36 1 35 38 1 37 39 1 39 40 1 39 41 1 39 42 1 !entry.JBD.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 !entry.JBD.unit.name single str "Cpptraj" !entry.JBD.unit.positions table dbl x dbl y dbl z -0.227400 2.033400 -1.865200 0.346300 2.389200 -3.063300 0.725200 1.618100 -3.726300 0.442700 3.694600 -3.419400 0.898800 3.965600 -4.360000 -0.078700 4.658300 -2.515300 -0.014800 5.933000 -2.794700 -0.398700 6.583300 -2.127600 0.407100 6.236000 -3.658100 -0.652800 4.347800 -1.371500 -0.754700 3.036300 -1.024300 -1.301400 2.796600 0.056600 -5.431900 -0.336100 1.004600 -6.277200 -0.537000 -0.208000 -5.707000 0.866300 1.843200 -3.899700 -0.190000 0.487600 -3.236900 -1.248500 -0.208900 -3.782000 -1.491100 -1.123900 -3.220600 -2.143500 0.417600 -1.781900 -0.913900 -0.590900 -1.321300 -1.818300 -0.997500 -1.681400 0.118000 -1.564500 -0.333600 0.583300 -1.514000 -0.926000 -0.424900 0.580400 -1.477200 0.363700 1.097900 0.273600 0.213900 -0.141200 0.610800 1.094900 0.408300 1.351400 -0.709900 -0.302800 -0.580100 -1.488700 1.483800 0.221800 -1.271900 2.035600 0.233600 0.009800 -2.251500 2.565300 -0.089500 -0.732700 2.854800 0.697400 -0.035200 2.410500 0.368100 -1.710900 3.708500 -1.114800 -0.869100 3.332100 -1.968000 -1.435400 4.229500 -1.587000 0.377400 4.514400 -0.665900 -1.453000 5.046800 -0.639300 1.055200 5.450500 -1.095600 1.960000 4.466800 0.238600 1.341900 5.879000 -0.332500 0.418900 !entry.JBD.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.JBD.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "JBD" 1 43 1 "n" 0 !entry.JBD.unit.residuesPdbSequenceNumber array int 0 !entry.JBD.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JBD.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.JDT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 0.046159 "H5'" "H1" 0 1 131072 21 1 0.056168 "H5''" "H1" 0 1 131072 22 1 0.056168 "C4'" "CT" 0 1 131072 23 6 0.088099 "H4'" "H1" 0 1 131072 24 1 0.097116 "O4'" "OS" 0 1 131072 25 8 -0.416102 "C1'" "CT" 0 1 131072 26 6 -0.010659 "C3'" "CT" 0 1 131072 27 6 0.167264 "H3'" "H1" 0 1 131072 28 1 0.050874 "C2'" "CT" 0 1 131072 29 6 0.055424 "H2'" "H1" 0 1 131072 30 1 0.080406 "O2'" "OH" 0 1 131072 31 8 -0.560000 "O3'" "OH" 0 1 131072 32 8 -0.560000 "HO3'" "HO" 0 1 131072 33 1 0.485359 "H1'" "H2" 0 1 131072 34 1 0.186796 "HO2'" "HO" 0 1 131072 35 1 0.485359 !entry.JDT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.JDT.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JDT.unit.childsequence single int 2 !entry.JDT.unit.connect array int 16 0 !entry.JDT.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 !entry.JDT.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 !entry.JDT.unit.name single str "Cpptraj" !entry.JDT.unit.positions table dbl x dbl y dbl z -2.301600 -0.282500 -2.003700 -1.728900 -1.533000 -2.088900 -0.680900 -1.647800 -1.844800 -2.451100 -2.607900 -2.500100 -1.788200 -3.976700 -2.597300 -3.834300 -2.355800 -2.829600 -4.653100 -3.297800 -3.244900 -5.605200 -3.038600 -3.455300 -4.325700 -4.245500 -3.355700 -4.406600 -1.165300 -2.742100 -3.659800 -0.108700 -2.322000 -4.223000 0.984100 -2.222500 -0.738900 -3.929800 -2.301700 -1.849100 -4.341500 -3.624000 -2.306800 -4.682300 -1.946200 2.990200 -2.333700 -1.231900 3.874200 -2.196000 -0.042700 4.083300 -1.693600 -2.808100 1.749400 -1.311000 -1.041100 1.952400 0.081800 -0.832600 2.468000 0.512700 -1.692100 2.577700 0.230700 0.049000 0.629300 0.838700 -0.627200 0.863600 1.877000 -0.383700 -0.178200 0.830600 -1.803300 -1.552700 0.871200 -1.419500 -0.249300 0.275800 0.499400 -0.301400 -0.812600 0.426700 -1.615100 0.862900 0.116600 -2.424300 0.224600 0.480500 -1.791100 2.209300 0.566600 0.152700 0.663400 1.815600 0.936100 0.139900 2.099600 -2.001500 1.802500 -1.776300 -1.640600 2.252300 1.538200 !entry.JDT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.JDT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "JDT" 1 36 1 "n" 0 !entry.JDT.unit.residuesPdbSequenceNumber array int 0 !entry.JDT.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JDT.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.JEV.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.057554 "C8" "CK" 0 1 131072 2 6 0.073414 "H8" "H5" 0 1 131072 3 1 0.199196 "N7" "NB" 0 1 131072 4 7 -0.573944 "C5" "CB" 0 1 131072 5 6 0.198598 "C6" "C" 0 1 131072 6 6 0.490560 "O6" "O" 0 1 131072 7 8 -0.571337 "N1" "NA" 0 1 131072 8 7 -0.506574 "H1" "H" 0 1 131072 9 1 0.351112 "C2" "CA" 0 1 131072 10 6 0.741326 "N2" "N2" 0 1 131072 11 7 -0.925328 "H21" "H" 0 1 131072 12 1 0.422432 "H22" "H" 0 1 131072 13 1 0.422432 "N3" "NC" 0 1 131072 14 7 -0.665274 "C4" "CB" 0 1 131072 15 6 0.180943 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CJ" 0 1 131072 20 6 -0.007208 "H5'" "H1" 0 1 131072 21 1 0.072034 "H5''" "H1" 0 1 131072 22 1 0.072034 "C4'" "CT" 0 1 131072 23 6 0.155628 "H4'" "H1" 0 1 131072 24 1 0.112350 "O4'" "OS" 0 1 131072 25 8 -0.385578 "C1'" "CT" 0 1 131072 26 6 0.034202 "C3'" "C7" 0 1 131072 27 6 0.068117 "H3'" "H1" 0 1 131072 28 1 0.094103 "C2'" "CT" 0 1 131072 29 6 -0.089213 "H2'" "HC" 0 1 131072 30 1 0.068595 "O3'" "OS" 0 1 131072 31 8 -0.442373 "H1'" "H2" 0 1 131072 32 1 0.166805 "H2''" "HC" 0 1 131072 33 1 0.068595 !entry.JEV.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CK" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.JEV.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JEV.unit.childsequence single int 2 !entry.JEV.unit.connect array int 16 31 !entry.JEV.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 30 1 29 33 1 !entry.JEV.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.JEV.unit.name single str "Cpptraj" !entry.JEV.unit.positions table dbl x dbl y dbl z -1.434900 -0.576100 0.131400 -1.344600 -1.938700 -0.035100 -2.221600 -2.578000 -0.053800 -0.124200 -2.393600 -0.159000 0.666200 -1.234800 -0.094600 2.095500 -1.049000 -0.184000 2.984300 -1.890700 -0.342800 2.492300 0.272000 -0.082900 3.472300 0.465300 -0.172800 1.626500 1.304100 0.082300 2.129700 2.509900 0.152900 3.045600 2.650300 0.546700 1.464000 3.281300 0.151100 0.307200 1.180600 0.166900 -0.127400 -0.116400 0.074700 -0.851400 5.012200 -0.731000 0.433100 4.860200 0.005700 -1.664600 6.740100 -0.065500 -1.819400 3.812800 -0.250400 -3.054900 3.544300 -0.903200 -2.900700 3.505700 -1.983400 -3.761600 4.347800 -0.687000 -3.671700 2.204800 -0.458600 -4.650800 2.108200 -0.933000 -2.843900 1.117000 -0.874200 -2.685000 0.229400 0.223100 -3.850800 2.101700 1.069200 -3.688200 3.065600 1.556900 -2.773200 1.102400 1.476300 -1.838100 1.629600 1.660000 -5.133700 1.589000 1.406700 -3.539200 -0.453700 0.237800 -3.061700 0.522200 2.353700 !entry.JEV.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.JEV.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "JEV" 1 34 1 "n" 0 !entry.JEV.unit.residuesPdbSequenceNumber array int 0 !entry.JEV.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JEV.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.JHV.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.894036 "OP1" "O2" 0 1 131072 14 8 -0.658772 "S2" "S" 0 1 131072 15 16 -0.710061 "O5'" "OS" 0 1 131072 16 8 -0.408403 "C5'" "CI" 0 1 131072 17 6 0.046206 "H5'" "H1" 0 1 131072 18 1 0.056226 "H5''" "H1" 0 1 131072 19 1 0.056226 "C4'" "CT" 0 1 131072 20 6 0.088189 "H4'" "H1" 0 1 131072 21 1 0.097215 "O4'" "OS" 0 1 131072 22 8 -0.415802 "C1'" "CT" 0 1 131072 23 6 0.005465 "C3'" "CT" 0 1 131072 24 6 0.167435 "H3'" "H1" 0 1 131072 25 1 0.050926 "C2'" "CT" 0 1 131072 26 6 0.055480 "H2'" "H1" 0 1 131072 27 1 0.080488 "O2'" "OH" 0 1 131072 28 8 -0.559750 "O3'" "OH" 0 1 131072 29 8 -0.559750 "HO3'" "HO" 0 1 131072 30 1 0.485894 "H1'" "H2" 0 1 131072 31 1 0.168015 "HO2'" "HO" 0 1 131072 32 1 0.485894 !entry.JHV.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.JHV.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JHV.unit.childsequence single int 2 !entry.JHV.unit.connect array int 13 0 !entry.JHV.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 31 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 32 1 29 30 1 !entry.JHV.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.JHV.unit.name single str "Cpptraj" !entry.JHV.unit.positions table dbl x dbl y dbl z -2.145800 -0.535600 -1.815000 -1.477900 -1.723000 -2.013900 -0.394500 -1.741200 -1.992100 -2.169200 -2.870100 -2.233100 -1.638600 -3.798300 -2.383400 -3.587400 -2.785200 -2.256500 -4.313800 -3.851200 -2.462400 -5.315800 -3.745600 -2.474700 -3.866000 -4.742300 -2.606000 -4.252400 -1.659600 -2.092300 -3.550700 -0.516100 -1.876900 -4.196000 0.529000 -1.754400 2.808800 -2.558800 -0.326300 3.646900 -2.214400 0.854400 4.025000 -2.389300 -1.933100 1.656400 -1.429200 -0.456400 1.969900 -0.044800 -0.549300 2.570600 0.139300 -1.441200 2.554000 0.254700 0.322200 0.710300 0.835500 -0.618500 1.026000 1.880000 -0.579700 -0.018700 0.644000 -1.830800 -1.421300 0.753200 -1.567500 -0.285700 0.603800 0.525200 -0.428900 -0.467000 0.688100 -1.562000 1.184300 -0.096200 -2.446100 0.744300 0.371300 -1.620300 2.613300 -0.035700 0.054100 1.254100 1.752100 0.767500 0.757100 2.213100 -1.859800 1.524700 -2.206300 -1.531900 2.906200 0.899700 !entry.JHV.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.JHV.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "JHV" 1 33 1 "n" 0 !entry.JHV.unit.residuesPdbSequenceNumber array int 0 !entry.JHV.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JHV.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.JJL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "HO5'" "HO" 0 1 131072 16 1 0.437230 "O5'" "OH" 0 1 131072 17 8 -0.640780 "C5'" "CI" 0 1 131072 18 6 -0.038615 "H5'" "H1" 0 1 131072 19 1 0.128848 "H5''" "H1" 0 1 131072 20 1 0.128848 "C4'" "CT" 0 1 131072 21 6 0.179727 "H4'" "H1" 0 1 131072 22 1 0.052067 "O4'" "OS" 0 1 131072 23 8 -0.454786 "C1'" "CT" 0 1 131072 24 6 -0.007573 "C3'" "CT" 0 1 131072 25 6 0.075530 "H3'" "H1" 0 1 131072 26 1 0.210495 "C2'" "CT" 0 1 131072 27 6 0.107617 "H2'" "H1" 0 1 131072 28 1 -0.003181 "O2'" "OS" 0 1 131072 29 8 -0.436603 "O3'" "OS" 0 1 131072 30 8 -0.533932 "H1'" "H2" 0 1 131072 31 1 0.263465 "C6'" "CT" 0 1 131072 32 6 0.149849 "H6'" "H1" 0 1 131072 33 1 0.029864 "H6''" "H1" 0 1 131072 34 1 0.029864 "C7'" "CT" 0 1 131072 35 6 0.187615 "H7'" "H1" 0 1 131072 36 1 0.041574 "O7'" "OS" 0 1 131072 37 8 -0.371433 "H7''" "H1" 0 1 131072 38 1 0.041574 "C8'" "CT" 0 1 131072 39 6 0.075548 "H8'1" "H1" 0 1 131072 40 1 0.043909 "H8'2" "H1" 0 1 131072 41 1 0.043909 "H8'3" "H1" 0 1 131072 42 1 0.043909 !entry.JJL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.JJL.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JJL.unit.childsequence single int 2 !entry.JJL.unit.connect array int 0 30 !entry.JJL.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 24 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 17 18 1 18 21 1 18 19 1 18 20 1 21 23 1 21 25 1 21 22 1 23 24 1 24 27 1 24 31 1 25 27 1 25 30 1 25 26 1 27 29 1 27 28 1 29 32 1 32 35 1 32 33 1 32 34 1 35 37 1 35 36 1 35 38 1 37 39 1 39 40 1 39 41 1 39 42 1 !entry.JJL.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 !entry.JJL.unit.name single str "Cpptraj" !entry.JJL.unit.positions table dbl x dbl y dbl z -0.378800 2.187600 -2.036700 -0.021000 2.486900 -3.334900 0.234500 1.682900 -4.015100 0.019700 3.771700 -3.776400 0.432700 4.072300 -5.212900 -0.345400 4.785800 -2.817500 -0.349700 6.070200 -3.102000 -0.623600 6.715100 -2.376200 -0.088200 6.389400 -4.022500 -0.715900 4.522300 -1.576000 -0.757300 3.227100 -1.158800 -1.117100 3.037800 0.005000 0.664300 3.157000 -5.759800 1.314300 4.715300 -5.213700 -0.377600 4.593100 -5.725700 -4.646600 0.133200 1.157000 -3.738200 0.318600 0.829700 -3.185000 -0.851500 0.209800 -3.838800 -1.195400 -0.596200 -3.116200 -1.659200 0.943700 -1.778000 -0.632800 -0.381300 -1.404400 -1.590600 -0.752500 -1.779500 0.303200 -1.452600 -0.434900 0.750000 -1.615000 -0.763500 -0.066900 0.615700 -1.222200 0.808500 1.077100 0.351700 0.424100 -0.329400 0.846800 1.313100 0.066500 1.303100 -0.578600 -0.688100 -0.354600 -0.999200 1.624600 0.028500 0.139400 -2.397100 2.449800 -0.589100 0.158500 2.154500 -0.751200 1.195100 2.965000 0.369400 0.081000 3.406300 -1.714600 -0.263700 2.833100 -2.640900 -0.316700 4.473400 -1.910900 0.664600 3.803300 -1.503800 -1.258100 5.462800 -0.889500 0.625900 6.265700 -1.142500 1.319100 5.038900 0.070100 0.924100 5.882100 -0.806200 -0.378200 !entry.JJL.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.JJL.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "JJL" 1 43 1 "n" 0 !entry.JJL.unit.residuesPdbSequenceNumber array int 0 !entry.JJL.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JJL.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.JLA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.045324 "H5'" "H1" 0 1 131072 21 1 0.112861 "H5''" "H1" 0 1 131072 22 1 0.112861 "C4'" "CT" 0 1 131072 23 6 0.157426 "H4'" "H1" 0 1 131072 24 1 0.045607 "O4'" "OS" 0 1 131072 25 8 -0.533801 "C1'" "CT" 0 1 131072 26 6 -0.008889 "C3'" "CT" 0 1 131072 27 6 0.066159 "H3'" "H1" 0 1 131072 28 1 0.184377 "C2'" "CT" 0 1 131072 29 6 0.094264 "H2'" "H1" 0 1 131072 30 1 -0.003734 "O2'" "OS" 0 1 131072 31 8 -0.512458 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.641978 "H1'" "H2" 0 1 131072 34 1 0.230775 "C6'" "CT" 0 1 131072 35 6 0.131256 "H6'" "H1" 0 1 131072 36 1 0.026159 "H6''" "H1" 0 1 131072 37 1 0.026159 "C7'" "CT" 0 1 131072 38 6 0.164336 "H7'" "H1" 0 1 131072 39 1 0.036415 "O7'" "OS" 0 1 131072 40 8 -0.435965 "H7''" "H1" 0 1 131072 41 1 0.036415 "C8'" "CT" 0 1 131072 42 6 0.066174 "H8'1" "H1" 0 1 131072 43 1 0.038461 "H8'2" "H1" 0 1 131072 44 1 0.038461 "H8'3" "H1" 0 1 131072 45 1 0.038461 !entry.JLA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.JLA.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JLA.unit.childsequence single int 2 !entry.JLA.unit.connect array int 16 0 !entry.JLA.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 35 38 1 35 36 1 35 37 1 38 40 1 38 39 1 38 41 1 40 42 1 42 43 1 42 44 1 42 45 1 !entry.JLA.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 "R" 1 "A" 45 !entry.JLA.unit.name single str "Cpptraj" !entry.JLA.unit.positions table dbl x dbl y dbl z -0.351200 1.985700 -1.910900 0.126500 2.294800 -3.166900 0.464700 1.496800 -3.817000 0.179300 3.580500 -3.604000 0.726700 3.892800 -4.992200 -0.307200 4.583700 -2.688500 -0.315800 5.867900 -2.974400 -0.685000 6.504100 -2.283900 0.019200 6.193400 -3.868500 -0.796900 4.309800 -1.491300 -0.848500 3.013000 -1.078100 -1.322600 2.815400 0.043400 1.036200 2.984400 -5.511300 1.586700 4.558900 -4.905500 -0.041400 4.392500 -5.584900 -5.399800 -0.346000 1.228300 -6.277100 -0.648000 0.060100 -5.682600 0.900600 1.996900 -3.889000 -0.194400 0.652700 -3.220000 -1.277400 0.001100 -3.785300 -1.587000 -0.880900 -3.165200 -2.132300 0.679300 -1.784500 -0.934700 -0.444500 -1.314600 -1.850500 -0.812700 -1.734900 0.042300 -1.478400 -0.399500 0.547900 -1.492800 -0.910300 -0.348400 0.667900 -1.465300 0.466100 1.135400 0.257500 0.252600 -0.126100 0.627500 1.153500 0.366700 1.306400 -0.702900 -0.287200 -0.498100 -1.303100 1.659000 0.327300 -1.787400 1.378700 0.166500 -0.044900 -2.216400 2.526000 -0.118900 -0.747900 2.850800 0.665400 -0.063500 2.363500 0.333900 -1.726900 3.634900 -1.178400 -0.895600 3.228900 -2.014000 -1.467400 4.142200 -1.678400 0.345600 4.453700 -0.750800 -1.477200 4.975700 -0.757100 1.039200 5.371700 -1.236400 1.935400 4.410300 0.124900 1.342100 5.812600 -0.452900 0.407900 !entry.JLA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.JLA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "JLA" 1 46 1 "n" 0 !entry.JLA.unit.residuesPdbSequenceNumber array int 0 !entry.JLA.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.JLA.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.KAI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.082739 "H5'" "H1" 0 1 131072 20 1 0.138757 "H5''" "H1" 0 1 131072 21 1 0.138757 "C4'" "CT" 0 1 131072 22 6 0.113820 "H4'" "H1" 0 1 131072 23 1 0.013596 "O4'" "OS" 0 1 131072 24 8 -0.485326 "C1'" "CT" 0 1 131072 25 6 -0.012080 "C3'" "CT" 0 1 131072 26 6 -0.048149 "H3'" "H1" 0 1 131072 27 1 0.189866 "C2'" "CT" 0 1 131072 28 6 0.170568 "H2'" "H1" 0 1 131072 29 1 0.027479 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.600858 "H1'" "H2" 0 1 131072 32 1 0.190907 "O2'" "OS" 0 1 131072 33 8 -0.423989 "CM2" "CT" 0 1 131072 34 6 -0.017399 "HM'1" "H1" 0 1 131072 35 1 0.064504 "HM'2" "H1" 0 1 131072 36 1 0.064504 "HM'3" "H1" 0 1 131072 37 1 0.064504 !entry.KAI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.KAI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KAI.unit.childsequence single int 2 !entry.KAI.unit.connect array int 15 0 !entry.KAI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 33 1 28 29 1 30 31 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.KAI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.KAI.unit.name single str "Cpptraj" !entry.KAI.unit.positions table dbl x dbl y dbl z 0.897700 0.886900 1.607700 -0.047300 0.792600 2.583400 -1.091800 0.726100 2.310600 0.298900 0.789500 3.916400 -0.749800 0.694700 4.968300 1.641500 0.874900 4.306700 2.024100 0.877300 5.475500 2.577200 0.957300 3.307600 3.540900 1.016800 3.583700 2.309200 0.967000 1.961500 3.261500 1.048300 1.188200 -0.557100 -0.171300 5.603000 -1.739100 0.589200 4.521200 -0.734600 1.595300 5.583600 -4.735900 0.317000 1.842600 -5.237200 1.717300 1.729200 -4.529400 -0.229600 3.214400 -3.279600 0.281700 1.123300 -3.099100 0.654400 -0.247000 -3.410300 1.690900 -0.395700 -3.718900 0.023200 -0.888400 -1.640200 0.520600 -0.715900 -1.608900 0.739700 -1.784000 -0.784800 1.443400 -0.052300 0.504100 0.852100 0.134400 -1.050200 -0.874500 -0.477900 -1.378000 -1.215300 0.507600 0.459400 -0.592200 -0.402500 0.894900 -1.262200 0.342000 -1.437500 -1.824100 -1.486900 -1.036300 -2.724600 -1.349800 1.246200 1.401300 -0.449200 1.208500 -0.767100 -1.619300 0.852200 0.021800 -2.754700 1.556900 -0.177600 -3.563200 0.889400 1.087200 -2.525300 -0.146200 -0.236100 -3.108100 !entry.KAI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.KAI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "KAI" 1 38 1 "n" 0 !entry.KAI.unit.residuesPdbSequenceNumber array int 0 !entry.KAI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KAI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.KBM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.046490 "H5'" "H1" 0 1 131072 21 1 0.110081 "H5''" "H1" 0 1 131072 22 1 0.110081 "C4'" "CT" 0 1 131072 23 6 0.153548 "H4'" "H1" 0 1 131072 24 1 0.044483 "O4'" "OS" 0 1 131072 25 8 -0.547542 "C1'" "CT" 0 1 131072 26 6 0.019039 "C3'" "CT" 0 1 131072 27 6 0.064529 "H3'" "H1" 0 1 131072 28 1 0.179835 "C2'" "CT" 0 1 131072 29 6 0.091942 "H2'" "H1" 0 1 131072 30 1 -0.003830 "O2'" "OS" 0 1 131072 31 8 -0.525650 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.718178 "H1'" "H2" 0 1 131072 34 1 0.199958 "C6'" "CT" 0 1 131072 35 6 0.128022 "H6'" "H1" 0 1 131072 36 1 0.025514 "H6''" "H1" 0 1 131072 37 1 0.025514 "C7'" "CT" 0 1 131072 38 6 0.160288 "H7'" "H1" 0 1 131072 39 1 0.035518 "O7'" "OS" 0 1 131072 40 8 -0.447188 "H7''" "H1" 0 1 131072 41 1 0.035518 "C8'" "CT" 0 1 131072 42 6 0.064544 "H8'1" "H1" 0 1 131072 43 1 0.037514 "H8'2" "H1" 0 1 131072 44 1 0.037514 "H8'3" "H1" 0 1 131072 45 1 0.037514 !entry.KBM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.KBM.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KBM.unit.childsequence single int 2 !entry.KBM.unit.connect array int 16 0 !entry.KBM.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 35 38 1 35 36 1 35 37 1 38 40 1 38 39 1 38 41 1 40 42 1 42 43 1 42 44 1 42 45 1 !entry.KBM.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 "R" 1 "A" 45 !entry.KBM.unit.name single str "Cpptraj" !entry.KBM.unit.positions table dbl x dbl y dbl z -0.665200 2.196900 -0.835500 -1.949900 2.667600 -0.698100 -2.816300 2.035700 -0.857200 -2.029800 3.930300 -0.360000 -0.688700 4.332700 -0.267100 -0.092000 5.606200 0.059100 -0.639700 6.675800 0.339200 1.291200 5.589600 0.037700 1.764700 6.453600 0.224100 2.023600 4.486700 -0.265700 3.327400 4.606800 -0.259800 3.765900 5.278700 0.352200 3.854300 3.804400 -0.569700 1.518800 3.296000 -0.582700 0.149800 3.275700 -0.560600 -5.449100 -0.407500 -0.022000 -6.039200 -0.357500 -1.387300 -6.059700 1.288500 0.893000 -3.841700 -0.298700 -0.186100 -3.080500 -1.343200 -0.789200 -3.430300 -1.515500 -1.809000 -3.215500 -2.267500 -0.223600 -1.575300 -1.024900 -0.839200 -1.051800 -1.909700 -1.209600 -1.283200 0.057900 -1.719800 -0.207000 0.820800 -1.162200 -0.981300 -0.659700 0.526600 -1.660200 0.033300 1.031000 0.286200 0.104000 0.113800 0.557400 0.821600 0.891900 1.383200 -0.777400 -0.153200 -0.736800 -1.823300 1.340900 -0.161000 -1.639300 2.144600 0.615000 0.901400 -1.875600 2.627700 -0.093100 -0.327500 2.838900 0.534700 0.539400 2.565700 0.554300 -1.203000 3.795800 -1.074100 -0.558800 3.473900 -1.819400 -1.287600 4.243500 -1.750600 0.621100 4.630200 -0.526600 -1.001300 5.015600 -0.931100 1.491900 5.360600 -1.529100 2.336500 4.419200 -0.103900 1.877900 5.885900 -0.534600 0.965700 !entry.KBM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.KBM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "KBM" 1 46 1 "n" 0 !entry.KBM.unit.residuesPdbSequenceNumber array int 0 !entry.KBM.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KBM.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.KCP.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.071676 "H5'" "H1" 0 1 131072 21 1 0.158182 "H5''" "H1" 0 1 131072 22 1 0.158182 "C4'" "CT" 0 1 131072 23 6 0.129754 "H4'" "H1" 0 1 131072 24 1 0.015499 "O4'" "OS" 0 1 131072 25 8 -0.420430 "C1'" "CT" 0 1 131072 26 6 -0.008054 "C3'" "CT" 0 1 131072 27 6 -0.041711 "H3'" "H1" 0 1 131072 28 1 0.216445 "C2'" "CT" 0 1 131072 29 6 0.194446 "H2'" "H1" 0 1 131072 30 1 0.031326 "O3'" "OS" 0 1 131072 31 8 -0.463631 "H1'" "H2" 0 1 131072 32 1 0.251522 "O2'" "OS" 0 1 131072 33 8 -0.367295 "CM2" "CT" 0 1 131072 34 6 -0.015072 "HM'1" "H1" 0 1 131072 35 1 0.073534 "HM'2" "H1" 0 1 131072 36 1 0.073534 "HM'3" "H1" 0 1 131072 37 1 0.073534 !entry.KCP.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.KCP.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KCP.unit.childsequence single int 2 !entry.KCP.unit.connect array int 16 31 !entry.KCP.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 33 1 29 30 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.KCP.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.KCP.unit.name single str "Cpptraj" !entry.KCP.unit.positions table dbl x dbl y dbl z 1.290000 1.738600 -1.190300 1.772000 2.689400 -2.067000 1.171500 2.979800 -2.921300 2.986200 3.270700 -1.880800 3.499700 4.303200 -2.878400 3.717900 2.853900 -0.709900 4.904700 3.330000 -0.401100 5.342100 2.998700 0.445600 5.344800 4.022400 -0.988000 3.259800 1.976900 0.166500 2.036900 1.413600 -0.036300 1.649800 0.629200 0.831000 2.784200 4.467200 -3.685600 4.442200 3.960000 -3.308300 3.676200 5.250800 -2.366700 -2.505100 -0.932400 2.972100 -2.614000 0.309800 3.790500 -1.529000 -1.968500 3.416800 -2.039100 -0.472500 1.484300 -2.815800 0.433500 0.693700 -2.945800 1.379300 1.226500 -3.810600 0.015600 0.516800 -2.176300 0.741000 -0.672500 -2.926400 1.262500 -1.271300 -1.052400 1.611700 -0.537900 -0.065000 1.148400 -1.446800 -1.720900 -0.521500 -1.442100 -2.024100 -1.428100 -0.913500 -0.191100 -0.380200 -1.376700 0.092700 -0.716100 -0.380600 -2.260600 -0.488100 -2.764000 -0.389100 1.424000 -2.453500 0.571200 -1.174600 -2.299600 0.734300 -0.693200 -3.631500 1.277700 -1.439100 -4.213400 1.317700 0.227800 -3.640100 -0.226200 -0.522500 -4.115900 !entry.KCP.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.KCP.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "KCP" 1 38 1 "n" 0 !entry.KCP.unit.residuesPdbSequenceNumber array int 0 !entry.KCP.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KCP.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.KDE.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.040981 "H5'" "H1" 0 1 131072 21 1 0.123210 "H5''" "H1" 0 1 131072 22 1 0.123210 "C4'" "CT" 0 1 131072 23 6 0.171862 "H4'" "H1" 0 1 131072 24 1 0.049789 "O4'" "OS" 0 1 131072 25 8 -0.482654 "C1'" "CT" 0 1 131072 26 6 0.021310 "C3'" "CT" 0 1 131072 27 6 0.072225 "H3'" "H1" 0 1 131072 28 1 0.201284 "C2'" "CT" 0 1 131072 29 6 0.102908 "H2'" "H1" 0 1 131072 30 1 -0.003376 "O2'" "OS" 0 1 131072 31 8 -0.463356 "O3'" "OS" 0 1 131072 32 8 -0.374478 "H1'" "H2" 0 1 131072 33 1 0.223807 "C6'" "CT" 0 1 131072 34 6 0.143291 "H6'" "H1" 0 1 131072 35 1 0.028557 "H6''" "H1" 0 1 131072 36 1 0.028557 "C7'" "CT" 0 1 131072 37 6 0.179405 "H7'" "H1" 0 1 131072 38 1 0.039754 "O7'" "OS" 0 1 131072 39 8 -0.394193 "H7''" "H1" 0 1 131072 40 1 0.039754 "C8'" "CT" 0 1 131072 41 6 0.072242 "H8'1" "H1" 0 1 131072 42 1 0.041988 "H8'2" "H1" 0 1 131072 43 1 0.041988 "H8'3" "H1" 0 1 131072 44 1 0.041988 !entry.KDE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.KDE.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KDE.unit.childsequence single int 2 !entry.KDE.unit.connect array int 16 32 !entry.KDE.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 34 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.KDE.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.KDE.unit.name single str "Cpptraj" !entry.KDE.unit.positions table dbl x dbl y dbl z -0.708500 2.357100 -0.988600 -2.008400 2.781900 -0.843300 -2.853700 2.121700 -1.000500 -2.129900 4.039700 -0.499600 -0.803400 4.489300 -0.413500 -0.248600 5.781800 -0.087200 -0.830900 6.830800 0.201300 1.134300 5.813100 -0.120500 1.578900 6.692700 0.064700 1.902600 4.737600 -0.433100 3.201400 4.902200 -0.434500 3.619600 5.595700 0.167100 3.754600 4.116300 -0.742400 1.436400 3.531100 -0.749300 0.069300 3.463500 -0.716900 -5.311000 -0.360700 0.047000 -5.954000 -0.392000 -1.294400 -5.928700 1.362900 0.902800 -3.716200 -0.218000 -0.189000 -2.955900 -1.259700 -0.797700 -3.344300 -1.469400 -1.796400 -3.035600 -2.171600 -0.202100 -1.468700 -0.894100 -0.925000 -0.927300 -1.763800 -1.304300 -1.266400 0.185500 -1.832100 -0.200700 1.005100 -1.340700 -0.828300 -0.468700 0.399000 -1.499400 0.227200 0.905200 0.395000 0.311400 -0.104300 0.727300 1.045700 0.632900 1.479000 -0.508300 -0.548000 -0.524500 -1.561700 1.260300 0.585600 1.120800 -2.091700 2.454600 -0.741000 0.465200 1.995700 -1.223600 1.328500 2.885300 0.211700 0.777100 3.570900 -1.650800 -0.072200 3.105300 -2.545100 -0.488300 4.486700 -2.063700 0.943200 4.103500 -1.140200 -0.876400 5.370400 -1.033500 1.369400 6.070600 -1.441000 2.099400 4.816600 -0.219700 1.839100 5.936900 -0.645900 0.521000 !entry.KDE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.KDE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "KDE" 1 45 1 "n" 0 !entry.KDE.unit.residuesPdbSequenceNumber array int 0 !entry.KDE.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KDE.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.KFU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 1.166744 "OP1" "O2" 0 1 131072 13 8 -0.775638 "OP2" "O2" 0 1 131072 14 8 -0.775638 "O5'" "OS" 0 1 131072 15 8 -0.498667 "C5'" "CI" 0 1 131072 16 6 -0.063285 "H5'" "H1" 0 1 131072 17 1 0.136618 "H5''" "H1" 0 1 131072 18 1 0.136618 "C4'" "CT" 0 1 131072 19 6 0.207495 "H4'" "H1" 0 1 131072 20 1 0.043850 "O4'" "OS" 0 1 131072 21 8 -0.468642 "C1'" "CT" 0 1 131072 22 6 0.075562 "C3'" "CT" 0 1 131072 23 6 0.107717 "H3'" "H1" 0 1 131072 24 1 0.194946 "C2'" "CT" 0 1 131072 25 6 0.031072 "H2'" "H1" 0 1 131072 26 1 0.074222 "F2'" "F" 0 1 131072 27 9 -0.232726 "O3'" "OS" 0 1 131072 28 8 -0.459844 "H1'" "H2" 0 1 131072 29 1 0.204488 !entry.KFU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.KFU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KFU.unit.childsequence single int 2 !entry.KFU.unit.connect array int 12 28 !entry.KFU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 15 1 12 13 1 12 14 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 !entry.KFU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 !entry.KFU.unit.name single str "Cpptraj" !entry.KFU.unit.positions table dbl x dbl y dbl z 0.127300 -1.995500 0.295000 0.722700 -1.828000 1.533800 0.725600 -0.860100 2.016100 1.330600 -2.869200 2.164400 1.797100 -2.719900 3.127900 1.388400 -4.188500 1.576500 1.917400 -5.175300 2.084200 0.778400 -4.286100 0.349200 0.785000 -5.189400 -0.088800 0.151300 -3.257200 -0.325600 -0.401500 -3.505300 -1.401200 4.459900 -0.037300 0.243900 4.960000 -0.795300 -0.938600 4.622600 -0.666300 1.585300 2.863300 0.157100 0.026500 2.336200 0.913600 -1.067000 2.700500 0.505900 -2.013100 2.670200 1.952000 -0.997600 0.798400 0.901900 -1.106400 0.477300 1.601300 -1.881200 0.306300 -0.385700 -1.470500 -0.558000 -0.888900 -0.454000 0.151500 1.323100 0.225200 0.864300 1.166600 1.036800 -1.013100 0.330900 0.363100 -1.204200 0.077000 1.406600 -2.178000 0.823900 -0.207300 -0.283300 2.683500 0.218500 -1.449500 -1.320800 -0.920400 !entry.KFU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.KFU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "KFU" 1 30 1 "n" 0 !entry.KFU.unit.residuesPdbSequenceNumber array int 0 !entry.KFU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KFU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.KLG.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.026798 "C8" "C2" 0 1 131072 2 6 0.160711 "H8" "H5" 0 1 131072 3 1 0.187713 "N7" "NB" 0 1 131072 4 7 -0.617458 "C5" "CB" 0 1 131072 5 6 0.072505 "C6" "CA" 0 1 131072 6 6 0.689747 "N6" "N2" 0 1 131072 7 7 -0.912238 "H61" "H" 0 1 131072 8 1 0.416728 "H62" "H" 0 1 131072 9 1 0.416728 "N1" "NC" 0 1 131072 10 7 -0.762348 "C2" "CQ" 0 1 131072 11 6 0.571639 "H2" "H5" 0 1 131072 12 1 0.059804 "N3" "NC" 0 1 131072 13 7 -0.741649 "C4" "CB" 0 1 131072 14 6 0.380026 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CJ" 0 1 131072 19 6 -0.008482 "H5'" "H1" 0 1 131072 20 1 0.058118 "H5''" "H1" 0 1 131072 21 1 0.058118 "C4'" "CT" 0 1 131072 22 6 0.125562 "H4'" "H1" 0 1 131072 23 1 0.090645 "O4'" "OS" 0 1 131072 24 8 -0.453701 "C1'" "CT" 0 1 131072 25 6 0.033221 "C3'" "C7" 0 1 131072 26 6 0.054957 "H3'" "H1" 0 1 131072 27 1 0.075923 "C2'" "CT" 0 1 131072 28 6 -0.104975 "H2'" "HC" 0 1 131072 29 1 0.055343 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.526698 "H1'" "H2" 0 1 131072 32 1 0.141671 "H2''" "HC" 0 1 131072 33 1 0.055343 !entry.KLG.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C2" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.KLG.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KLG.unit.childsequence single int 2 !entry.KLG.unit.connect array int 15 0 !entry.KLG.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 29 1 28 33 1 30 31 1 !entry.KLG.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.KLG.unit.name single str "Cpptraj" !entry.KLG.unit.positions table dbl x dbl y dbl z 2.548500 -0.336500 -0.780000 2.803600 0.900000 -1.327700 2.007500 1.540500 -1.693700 4.073400 1.227200 -1.362600 4.698900 0.108600 -0.779000 6.039400 -0.253100 -0.480100 7.108100 0.487100 -0.723900 8.012700 0.122700 -0.466500 6.999400 1.392200 -1.160200 6.334100 -1.420600 0.096200 5.332100 -2.242900 0.384400 5.605300 -3.181500 0.851200 4.032200 -2.053400 0.169000 3.778700 -0.844100 -0.418900 -1.955500 3.240100 0.175900 -1.009400 4.125200 0.908200 -3.531900 2.995500 1.419000 -1.236600 1.800100 0.023400 -1.852500 0.737200 -0.695900 -1.983700 1.028000 -1.739800 -2.838300 0.537800 -0.271900 -1.034500 -0.566800 -0.642800 -1.607600 -1.347000 -1.148600 0.209500 -0.400000 -1.322800 1.235400 -0.976800 -0.529500 -0.725100 -1.022500 0.798600 -1.267500 -0.428700 1.538700 0.774500 -0.770700 0.911800 0.955000 0.258500 1.226500 -0.980400 -2.416900 0.982000 -1.942200 -2.599000 1.114600 1.301400 -2.049600 -0.733100 1.259300 -1.470100 1.594500 !entry.KLG.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.KLG.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "KLG" 1 34 1 "n" 0 !entry.KLG.unit.residuesPdbSequenceNumber array int 0 !entry.KLG.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KLG.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.KSL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 1.166744 "OP1" "O2" 0 1 131072 14 8 -0.775638 "OP2" "O2" 0 1 131072 15 8 -0.775638 "O5'" "OS" 0 1 131072 16 8 -0.498667 "C5'" "CI" 0 1 131072 17 6 -0.074513 "H5'" "H1" 0 1 131072 18 1 0.117615 "H5''" "H1" 0 1 131072 19 1 0.117615 "C4'" "CT" 0 1 131072 20 6 0.178634 "H4'" "H1" 0 1 131072 21 1 0.037751 "O4'" "OS" 0 1 131072 22 8 -0.551790 "C1'" "CT" 0 1 131072 23 6 0.006370 "C3'" "CT" 0 1 131072 24 6 0.092734 "H3'" "H1" 0 1 131072 25 1 0.167830 "C2'" "CT" 0 1 131072 26 6 0.026750 "H2'" "H1" 0 1 131072 27 1 0.063898 "F2'" "F" 0 1 131072 28 9 -0.274017 "O3'" "OH" 0 1 131072 29 8 -0.400000 "HO3'" "HO" 0 1 131072 30 1 0.603728 "H1'" "H2" 0 1 131072 31 1 0.195830 !entry.KSL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.KSL.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KSL.unit.childsequence single int 2 !entry.KSL.unit.connect array int 13 0 !entry.KSL.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 16 1 13 14 1 13 15 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 31 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 29 30 1 !entry.KSL.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.KSL.unit.name single str "Cpptraj" !entry.KSL.unit.positions table dbl x dbl y dbl z 0.355200 -2.237700 0.062800 1.668500 -2.318700 0.467300 2.372500 -1.552700 0.159900 2.081200 -3.348200 1.249700 3.112000 -3.404500 1.565400 1.111300 -4.319600 1.618300 1.441100 -5.336800 2.368800 0.723000 -6.003300 2.604100 2.391200 -5.435700 2.689600 -0.150400 -4.270700 1.240200 -0.553000 -3.235500 0.457400 -1.735500 -3.217600 0.103000 4.671400 1.492200 0.279800 5.433600 1.164500 -0.959800 5.113900 0.847100 1.549300 3.143000 1.000300 0.032300 2.332100 1.548000 -1.011600 2.804500 1.373200 -1.980800 2.236400 2.627700 -0.874600 0.915400 0.946800 -1.053400 0.332500 1.502300 -1.792100 0.923000 -0.423600 -1.447300 -0.145700 -1.109400 -0.785900 0.175500 1.020100 0.287400 0.858800 0.726600 1.089400 -0.879600 -0.072400 0.083300 -1.190300 -0.497200 1.040000 -1.988200 0.397400 -0.606900 -0.386700 2.320500 0.519200 -0.868300 2.375400 1.387800 -0.849300 -1.511600 -1.522800 !entry.KSL.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.KSL.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "KSL" 1 32 1 "n" 0 !entry.KSL.unit.residuesPdbSequenceNumber array int 0 !entry.KSL.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KSL.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.KXK.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.893844 "S1" "S" 0 1 131072 13 16 -0.709805 "OP2" "O2" 0 1 131072 14 8 -0.658489 "O5'" "OS" 0 1 131072 15 8 -0.408750 "C5'" "CI" 0 1 131072 16 6 -0.087034 "H5'" "H1" 0 1 131072 17 1 0.131216 "H5''" "H1" 0 1 131072 18 1 0.131216 "C4'" "CT" 0 1 131072 19 6 0.107635 "H4'" "H1" 0 1 131072 20 1 0.012857 "O4'" "OS" 0 1 131072 21 8 -0.510518 "C1'" "CT" 0 1 131072 22 6 0.062276 "C3'" "CT" 0 1 131072 23 6 -0.050648 "H3'" "H1" 0 1 131072 24 1 0.179548 "C2'" "CT" 0 1 131072 25 6 0.161298 "H2'" "H1" 0 1 131072 26 1 0.025986 "O3'" "OH" 0 1 131072 27 8 -0.400000 "HO3'" "HO" 0 1 131072 28 1 0.657378 "H1'" "H2" 0 1 131072 29 1 0.168533 "O2'" "OS" 0 1 131072 30 8 -0.445997 "CM2" "CT" 0 1 131072 31 6 -0.018302 "HM'1" "H1" 0 1 131072 32 1 0.060999 "HM'2" "H1" 0 1 131072 33 1 0.060999 "HM'3" "H1" 0 1 131072 34 1 0.060999 !entry.KXK.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.KXK.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KXK.unit.childsequence single int 2 !entry.KXK.unit.connect array int 12 0 !entry.KXK.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 27 1 23 24 1 25 30 1 25 26 1 27 28 1 30 31 1 31 32 1 31 33 1 31 34 1 !entry.KXK.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.KXK.unit.name single str "Cpptraj" !entry.KXK.unit.positions table dbl x dbl y dbl z 1.719300 1.617200 -0.917400 2.402600 2.670300 -1.492400 2.033900 3.103600 -2.416600 3.529400 3.172600 -0.919500 4.053700 3.995500 -1.384900 4.056500 2.636600 0.315500 5.068300 3.031600 0.891100 3.319400 1.603500 0.843400 3.649600 1.208200 1.705200 2.167100 1.067300 0.300600 1.624600 0.133500 0.896000 -3.018400 0.117300 2.792700 -4.401300 -1.347100 2.608800 -2.139200 -0.307300 3.916100 -2.115300 0.102900 1.446000 -2.676600 0.381900 0.163400 -3.178700 1.351600 0.176800 -3.420900 -0.379000 -0.080600 -1.628600 0.400500 -0.962100 -2.154400 0.534800 -1.908900 -0.698100 1.463600 -0.811900 0.465100 1.126500 -1.570400 -0.773200 -0.868300 -1.043000 -0.428000 -1.089900 -0.030100 0.442200 -0.393100 -1.862700 1.336400 -0.859400 -1.446700 -1.482700 -1.998400 -1.586100 -0.933500 -2.834300 -1.635000 0.387600 1.631600 -2.532200 0.428200 -0.704000 -3.269900 -0.652400 -0.223200 -4.072300 -0.492200 -0.533900 -5.105900 -0.712800 0.864900 -4.053900 -1.603500 -0.640000 -3.741400 !entry.KXK.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.KXK.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "KXK" 1 35 1 "n" 0 !entry.KXK.unit.residuesPdbSequenceNumber array int 0 !entry.KXK.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.KXK.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.LFR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.064884 "H5'" "H1" 0 1 131072 21 1 0.133911 "H5''" "H1" 0 1 131072 22 1 0.133911 "C4'" "CT" 0 1 131072 23 6 0.203385 "H4'" "H1" 0 1 131072 24 1 0.042982 "O4'" "OS" 0 1 131072 25 8 -0.480485 "C1'" "CT" 0 1 131072 26 6 -0.008190 "C3'" "CT" 0 1 131072 27 6 0.105583 "H3'" "H1" 0 1 131072 28 1 0.191084 "C2'" "CT" 0 1 131072 29 6 0.030457 "H2'" "H1" 0 1 131072 30 1 0.072752 "F2'" "F" 0 1 131072 31 9 -0.238607 "O3'" "OS" 0 1 131072 32 8 -0.381949 "H1'" "H2" 0 1 131072 33 1 0.248141 !entry.LFR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.LFR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LFR.unit.childsequence single int 2 !entry.LFR.unit.connect array int 16 32 !entry.LFR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 !entry.LFR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.LFR.unit.name single str "Cpptraj" !entry.LFR.unit.positions table dbl x dbl y dbl z 0.380100 -2.168300 0.194700 1.546400 -1.977300 0.904000 2.171300 -1.123600 0.670200 1.933700 -2.860000 1.861900 3.233800 -2.632800 2.623200 1.056000 -3.985600 2.083000 1.304100 -4.921900 2.973000 0.641500 -5.677400 3.063000 2.141500 -4.882600 3.534100 -0.073000 -4.180300 1.419500 -0.438100 -3.277200 0.470800 -1.507200 -3.461400 -0.115700 3.732900 -1.722400 2.288000 3.903400 -3.479900 2.467200 3.023800 -2.547000 3.690400 4.565900 1.764300 -0.144500 5.289300 0.995400 1.578700 5.377900 1.148500 -1.228400 3.054200 1.205400 -0.302000 2.246900 1.537100 -1.431400 2.737900 1.207800 -2.349500 2.110200 2.619500 -1.486100 0.862100 0.876400 -1.364100 0.259100 1.233600 -2.201800 0.964600 -0.539100 -1.459800 -0.124500 -1.131600 -0.755000 0.109100 1.167700 -0.061400 0.799800 1.097700 0.781100 -0.869400 -0.009800 -0.014400 -1.093700 -0.287000 1.017500 -2.044500 0.265100 -0.697000 -0.542700 2.434600 -0.072200 -0.818800 -1.599100 -1.463900 !entry.LFR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.LFR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "LFR" 1 34 1 "n" 0 !entry.LFR.unit.residuesPdbSequenceNumber array int 0 !entry.LFR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LFR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.LFU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.065876 "H5'" "H1" 0 1 131072 20 1 0.132232 "H5''" "H1" 0 1 131072 21 1 0.132232 "C4'" "CT" 0 1 131072 22 6 0.200834 "H4'" "H1" 0 1 131072 23 1 0.042443 "O4'" "OS" 0 1 131072 24 8 -0.487834 "C1'" "CT" 0 1 131072 25 6 0.073136 "C3'" "CT" 0 1 131072 26 6 0.104259 "H3'" "H1" 0 1 131072 27 1 0.188687 "C2'" "CT" 0 1 131072 28 6 0.030075 "H2'" "H1" 0 1 131072 29 1 0.071839 "F2'" "F" 0 1 131072 30 9 -0.242257 "O3'" "OS" 0 1 131072 31 8 -0.387430 "H1'" "H2" 0 1 131072 32 1 0.195752 !entry.LFU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.LFU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LFU.unit.childsequence single int 2 !entry.LFU.unit.connect array int 15 31 !entry.LFU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 !entry.LFU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.LFU.unit.name single str "Cpptraj" !entry.LFU.unit.positions table dbl x dbl y dbl z 1.174200 -5.085600 2.883000 0.953500 -4.157300 2.103300 -0.102000 -4.270400 1.223900 -0.485400 -3.323400 0.299500 -1.479800 -3.534100 -0.398400 0.283400 -2.151300 0.235200 1.355500 -1.960400 1.087300 1.707300 -2.906500 1.999500 2.901100 -2.654600 2.907200 -0.646700 -5.113200 1.266100 1.941900 -1.053700 0.999600 2.578600 -2.691700 3.948300 3.647000 -3.434200 2.749400 3.351400 -1.682000 2.706500 4.719600 1.374700 -0.141700 5.179200 0.834700 1.165700 4.838300 3.385200 0.033500 3.149800 1.004600 -0.272200 2.370500 1.417700 -1.394300 2.826500 1.062700 -2.320900 2.321500 2.508300 -1.431100 0.939600 0.867100 -1.322500 0.364500 1.253200 -2.167100 0.952300 -0.551900 -1.398400 -0.166900 -1.063900 -0.682300 0.210300 1.232000 -0.024200 0.907800 1.170300 0.813200 -0.816300 0.099100 0.084300 -0.993700 -0.160700 1.129500 -2.017100 0.421000 -0.530700 -0.389500 2.523500 -0.077200 -0.899100 -1.460600 -1.392900 !entry.LFU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.LFU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "LFU" 1 33 1 "n" 0 !entry.LFU.unit.residuesPdbSequenceNumber array int 0 !entry.LFU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LFU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.LGA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.077436 "H5'" "H1" 0 1 131072 21 1 0.112669 "H5''" "H1" 0 1 131072 22 1 0.112669 "C4'" "CT" 0 1 131072 23 6 0.171121 "H4'" "H1" 0 1 131072 24 1 0.036163 "O4'" "OS" 0 1 131072 25 8 -0.573433 "C1'" "CT" 0 1 131072 26 6 0.017659 "C3'" "CT" 0 1 131072 27 6 0.088834 "H3'" "H1" 0 1 131072 28 1 0.160772 "C2'" "CT" 0 1 131072 29 6 0.025625 "H2'" "H1" 0 1 131072 30 1 0.061211 "F2'" "F" 0 1 131072 31 9 -0.284765 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.671878 "H1'" "H2" 0 1 131072 34 1 0.185468 !entry.LGA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.LGA.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LGA.unit.childsequence single int 2 !entry.LGA.unit.connect array int 16 0 !entry.LGA.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 32 33 1 !entry.LGA.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.LGA.unit.name single str "Cpptraj" !entry.LGA.unit.positions table dbl x dbl y dbl z 0.013600 -1.983700 0.158100 0.685400 -2.055800 1.358800 0.858700 -1.191400 1.986800 1.099500 -3.255300 1.679200 0.678500 -4.048500 0.602400 0.816900 -5.462700 0.346500 1.357300 -6.331500 1.036400 0.240100 -5.867400 -0.843900 0.273600 -6.845600 -1.061800 -0.400300 -5.022700 -1.692800 -0.916900 -5.537700 -2.780800 -0.504300 -6.363200 -3.188500 -1.451500 -4.912900 -3.366200 -0.563900 -3.716300 -1.492900 0.010000 -3.277300 -0.328000 4.496200 -0.167900 0.120000 4.703400 -1.060800 1.291800 5.317200 1.603800 0.645600 2.899300 0.067700 -0.020300 2.355600 0.947800 -1.003300 2.695000 0.650900 -1.997800 2.708000 1.964400 -0.816800 0.816000 0.965800 -1.003200 0.497700 1.753300 -1.690600 0.274800 -0.262200 -1.494500 -0.614500 -0.812700 -0.521400 0.211200 1.270300 0.381100 0.926200 0.986200 1.157300 -1.002400 0.329500 0.429600 -1.179600 -0.038200 1.441900 -2.155100 0.936100 -0.049800 -0.143000 2.659800 0.497300 -0.532500 2.897300 1.389400 -1.523400 -1.178300 -1.008800 !entry.LGA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.LGA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "LGA" 1 35 1 "n" 0 !entry.LGA.unit.residuesPdbSequenceNumber array int 0 !entry.LGA.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LGA.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.LGE.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.046069 "H5'" "H1" 0 1 131072 20 1 0.111085 "H5''" "H1" 0 1 131072 21 1 0.111085 "C4'" "CT" 0 1 131072 22 6 0.154949 "H4'" "H1" 0 1 131072 23 1 0.044889 "O4'" "OS" 0 1 131072 24 8 -0.542577 "C1'" "CT" 0 1 131072 25 6 -0.011739 "C3'" "CT" 0 1 131072 26 6 0.065118 "H3'" "H1" 0 1 131072 27 1 0.181476 "C2'" "CT" 0 1 131072 28 6 0.092781 "H2'" "H1" 0 1 131072 29 1 -0.003795 "O2'" "OS" 0 1 131072 30 8 -0.520884 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.725888 "H1'" "H2" 0 1 131072 33 1 0.196539 "C6'" "CT" 0 1 131072 34 6 0.129190 "H6'" "H1" 0 1 131072 35 1 0.025747 "H6''" "H1" 0 1 131072 36 1 0.025747 "C7'" "CT" 0 1 131072 37 6 0.161750 "H7'" "H1" 0 1 131072 38 1 0.035842 "O7'" "OS" 0 1 131072 39 8 -0.443133 "H7''" "H1" 0 1 131072 40 1 0.035842 "C8'" "CT" 0 1 131072 41 6 0.065133 "H8'1" "H1" 0 1 131072 42 1 0.037856 "H8'2" "H1" 0 1 131072 43 1 0.037856 "H8'3" "H1" 0 1 131072 44 1 0.037856 !entry.LGE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.LGE.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LGE.unit.childsequence single int 2 !entry.LGE.unit.connect array int 15 0 !entry.LGE.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.LGE.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.LGE.unit.name single str "Cpptraj" !entry.LGE.unit.positions table dbl x dbl y dbl z -1.813600 2.496500 0.534300 -3.036900 2.292800 1.098100 -3.604300 1.407700 0.842100 -3.576400 3.199200 1.983700 -4.919000 2.963700 2.581200 -2.872900 4.356700 2.340100 -3.290400 5.206900 3.124600 -1.640000 4.537800 1.768400 -1.133500 5.367200 2.020600 -1.039200 3.683500 0.877600 0.069800 3.995900 0.448100 -4.830500 2.888900 3.665800 -5.357000 2.040900 2.199200 -5.581400 3.795000 2.336200 -5.630500 -1.767100 0.471900 -6.503700 -1.343000 -0.656000 -6.425200 -0.911800 2.122000 -4.182000 -1.080800 0.246500 -3.345400 -1.440700 -0.851700 -3.866500 -1.251900 -1.792300 -3.110200 -2.505700 -0.801100 -2.023300 -0.653000 -0.863100 -1.392300 -1.043500 -1.665100 -2.239100 0.736300 -1.094600 -1.210600 1.470000 -0.421300 -1.245400 -0.747900 0.454900 -1.942600 -0.568300 1.278400 -0.309500 0.466100 0.322800 -0.028900 0.859300 1.303400 0.838400 0.226500 -0.498300 -0.576700 -2.017400 0.603500 -0.275200 -2.219300 1.543800 -0.583300 1.981100 -1.157500 2.043000 0.054200 0.246800 1.941200 -0.791800 0.927500 2.243500 0.956500 0.827500 3.229600 -0.211700 -0.697300 2.939900 -1.003500 -1.389900 4.406900 -0.641400 -0.009200 3.440300 0.686900 -1.280600 5.046200 0.396100 0.725400 5.960800 0.007400 1.175000 4.397000 0.760600 1.522700 5.307100 1.223500 0.063000 !entry.LGE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.LGE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "LGE" 1 45 1 "n" 0 !entry.LGE.unit.residuesPdbSequenceNumber array int 0 !entry.LGE.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LGE.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.LLM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.062967 "H5'" "H1" 0 1 131072 20 1 0.137155 "H5''" "H1" 0 1 131072 21 1 0.137155 "C4'" "CT" 0 1 131072 22 6 0.208312 "H4'" "H1" 0 1 131072 23 1 0.044023 "O4'" "OS" 0 1 131072 24 8 -0.466290 "C1'" "CT" 0 1 131072 25 6 0.044345 "C3'" "CT" 0 1 131072 26 6 0.108141 "H3'" "H1" 0 1 131072 27 1 0.195713 "C2'" "CT" 0 1 131072 28 6 0.031195 "H2'" "H1" 0 1 131072 29 1 0.074514 "F2'" "F" 0 1 131072 30 9 -0.231558 "O3'" "OS" 0 1 131072 31 8 -0.457536 "H1'" "H2" 0 1 131072 32 1 0.225889 !entry.LLM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.LLM.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LLM.unit.childsequence single int 2 !entry.LLM.unit.connect array int 15 31 !entry.LLM.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 !entry.LLM.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.LLM.unit.name single str "Cpptraj" !entry.LLM.unit.positions table dbl x dbl y dbl z 0.036700 -1.969100 0.196800 0.537800 -2.071600 1.478600 0.484900 -1.264800 2.199100 1.084400 -3.228300 1.760500 0.933300 -3.949100 0.564500 1.276100 -5.258000 0.130900 1.895000 -6.169400 0.862300 2.088800 -7.067700 0.447100 2.172200 -5.944000 1.807300 0.974400 -5.686200 -1.096800 0.338100 -4.845200 -1.904000 0.102100 -5.221700 -2.891100 -0.049800 -3.597100 -1.647700 0.292000 -3.195100 -0.386100 4.420600 -0.115000 0.093300 4.867500 -0.708400 -1.199400 4.647400 -0.911500 1.332600 2.814700 0.093000 -0.024100 2.238000 0.984300 -0.983600 2.553800 0.703500 -1.991300 2.580700 2.005200 -0.796700 0.699800 0.979700 -0.950400 0.346800 1.774800 -1.610700 0.173200 -0.248600 -1.450200 -0.677600 -0.842200 -0.472000 0.118700 1.225700 0.453500 0.837000 0.890100 1.204300 -1.102600 0.297200 0.465100 -1.325200 -0.060900 1.471400 -2.225800 0.913000 -0.067800 -0.228200 2.592300 0.679300 -1.569600 -1.258700 -0.952700 !entry.LLM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.LLM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "LLM" 1 33 1 "n" 0 !entry.LLM.unit.residuesPdbSequenceNumber array int 0 !entry.LLM.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LLM.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.LMB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.065865 "H5'" "H1" 0 1 131072 20 1 0.132250 "H5''" "H1" 0 1 131072 21 1 0.132250 "C4'" "CT" 0 1 131072 22 6 0.200862 "H4'" "H1" 0 1 131072 23 1 0.042449 "O4'" "OS" 0 1 131072 24 8 -0.487753 "C1'" "CT" 0 1 131072 25 6 0.073146 "C3'" "CT" 0 1 131072 26 6 0.104273 "H3'" "H1" 0 1 131072 27 1 0.188714 "C2'" "CT" 0 1 131072 28 6 0.030079 "H2'" "H1" 0 1 131072 29 1 0.071849 "F2'" "F" 0 1 131072 30 9 -0.242217 "O3'" "OS" 0 1 131072 31 8 -0.387727 "H1'" "H2" 0 1 131072 32 1 0.195780 !entry.LMB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.LMB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LMB.unit.childsequence single int 2 !entry.LMB.unit.connect array int 15 31 !entry.LMB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 !entry.LMB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.LMB.unit.name single str "Cpptraj" !entry.LMB.unit.positions table dbl x dbl y dbl z 0.951200 -5.049300 3.075700 0.779500 -4.128200 2.275100 -0.199300 -4.262500 1.313800 -0.520800 -3.327100 0.355100 -1.449300 -3.559600 -0.422300 0.229100 -2.141400 0.349500 1.229000 -1.930000 1.280900 1.521000 -2.866800 2.224000 2.636200 -2.596400 3.222000 -0.732200 -5.113500 1.317100 1.808900 -1.015700 1.231400 2.233200 -2.634100 4.234700 3.402000 -3.367400 3.128700 3.088600 -1.618800 3.052300 4.772300 1.463500 -0.294000 5.457600 0.783300 1.481600 5.496500 0.677600 -1.329300 3.210900 1.043700 -0.379400 2.419300 1.324700 -1.533900 2.874300 0.870300 -2.416500 2.362400 2.403600 -1.694600 0.991800 0.776000 -1.396000 0.408000 1.073400 -2.270000 1.003600 -0.642100 -1.325400 -0.153600 -1.070300 -0.615700 0.271600 1.262600 -0.133200 0.974400 1.271000 0.702100 -0.763700 0.153100 0.088400 -0.905600 -0.029100 1.155400 -1.983100 0.445700 -0.504200 -0.314500 2.550200 -0.301700 -0.890000 -1.456800 -1.327800 !entry.LMB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.LMB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "LMB" 1 33 1 "n" 0 !entry.LMB.unit.residuesPdbSequenceNumber array int 0 !entry.LMB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LMB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.LNP.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.041386 "H5'" "H1" 0 1 131072 20 1 0.122244 "H5''" "H1" 0 1 131072 21 1 0.122244 "C4'" "CT" 0 1 131072 22 6 0.170514 "H4'" "H1" 0 1 131072 23 1 0.049398 "O4'" "OS" 0 1 131072 24 8 -0.487429 "C1'" "CT" 0 1 131072 25 6 0.074608 "C3'" "CT" 0 1 131072 26 6 0.071659 "H3'" "H1" 0 1 131072 27 1 0.199705 "C2'" "CT" 0 1 131072 28 6 0.102101 "H2'" "H1" 0 1 131072 29 1 -0.003410 "O2'" "OS" 0 1 131072 30 8 -0.467941 "O3'" "OS" 0 1 131072 31 8 -0.378183 "H1'" "H2" 0 1 131072 32 1 0.199692 "C6'" "CT" 0 1 131072 33 6 0.142167 "H6'" "H1" 0 1 131072 34 1 0.028333 "H6''" "H1" 0 1 131072 35 1 0.028333 "C7'" "CT" 0 1 131072 36 6 0.177998 "H7'" "H1" 0 1 131072 37 1 0.039442 "O7'" "OS" 0 1 131072 38 8 -0.398093 "H7''" "H1" 0 1 131072 39 1 0.039442 "C8'" "CT" 0 1 131072 40 6 0.071675 "H8'1" "H1" 0 1 131072 41 1 0.041659 "H8'2" "H1" 0 1 131072 42 1 0.041659 "H8'3" "H1" 0 1 131072 43 1 0.041659 !entry.LNP.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.LNP.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LNP.unit.childsequence single int 2 !entry.LNP.unit.connect array int 15 31 !entry.LNP.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 33 36 1 33 34 1 33 35 1 36 38 1 36 37 1 36 39 1 38 40 1 40 41 1 40 42 1 40 43 1 !entry.LNP.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 !entry.LNP.unit.name single str "Cpptraj" !entry.LNP.unit.positions table dbl x dbl y dbl z -0.913500 6.099500 -2.826100 -0.785700 4.889200 -2.633300 -1.130900 4.376000 -1.403400 -1.053300 3.052700 -1.026300 -1.400700 2.756700 0.118400 -0.551100 2.147800 -1.982700 -0.208100 2.585200 -3.249500 -0.304700 3.898000 -3.595500 0.090700 4.329200 -4.999700 -1.476500 5.023200 -0.717900 0.144500 1.867900 -3.982100 -0.765200 4.795200 -5.489500 0.894800 5.063800 -4.939500 0.425900 3.480200 -5.596300 -5.158100 -0.506800 1.336900 -6.129900 -0.724500 0.230900 -5.686000 1.251100 2.184500 -3.700900 -0.291500 0.663500 -3.047900 -1.339900 -0.050200 -3.665800 -1.655800 -0.893400 -2.908100 -2.200100 0.608200 -1.670100 -0.923800 -0.591900 -1.190300 -1.800900 -1.033500 -1.759800 0.093900 -1.578700 -0.465500 0.686000 -1.676800 -0.737000 -0.338200 0.467900 -1.283300 0.439100 1.002600 0.337500 0.335500 -0.406000 0.732700 1.234000 0.072000 1.393200 -0.539600 -0.808100 -0.250100 -1.309700 1.389700 0.061500 0.199100 -2.501400 2.514600 -0.506700 0.072000 2.208600 -0.772300 1.084100 2.938800 0.498500 0.081000 3.585100 -1.504600 -0.397100 3.099100 -2.467200 -0.560800 4.624400 -1.696100 0.563800 4.004600 -1.170400 -1.347600 5.513300 -0.590700 0.672200 6.305700 -0.836300 1.380200 4.987200 0.293000 1.035500 5.965700 -0.372300 -0.296600 !entry.LNP.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.LNP.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "LNP" 1 44 1 "n" 0 !entry.LNP.unit.residuesPdbSequenceNumber array int 0 !entry.LNP.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LNP.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.LUZ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 0.055246 "H5'" "H1" 0 1 131072 20 1 0.067226 "H5''" "H1" 0 1 131072 21 1 0.067226 "C4'" "CT" 0 1 131072 22 6 0.105442 "H4'" "H1" 0 1 131072 23 1 0.116234 "O4'" "OS" 0 1 131072 24 8 -0.358324 "C1'" "CT" 0 1 131072 25 6 0.066731 "C3'" "CT" 0 1 131072 26 6 0.200192 "H3'" "H1" 0 1 131072 27 1 0.060889 "C2'" "CT" 0 1 131072 28 6 0.066335 "H2'" "H1" 0 1 131072 29 1 0.096235 "O2'" "OH" 0 1 131072 30 8 -0.619997 "O3'" "OS" 0 1 131072 31 8 -0.528396 "H1'" "H2" 0 1 131072 32 1 0.178608 "HO2'" "HO" 0 1 131072 33 1 0.414443 !entry.LUZ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.LUZ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LUZ.unit.childsequence single int 2 !entry.LUZ.unit.connect array int 15 31 !entry.LUZ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 !entry.LUZ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.LUZ.unit.name single str "Cpptraj" !entry.LUZ.unit.positions table dbl x dbl y dbl z -4.480400 -3.681100 -3.015500 -3.752400 -2.758300 -2.645600 -4.284100 -1.489600 -2.563100 -3.608900 -0.357100 -2.163800 -4.218100 0.712900 -2.101000 -2.253700 -0.508200 -1.830200 -1.651300 -1.752300 -1.873100 -2.342400 -2.856900 -2.265000 -1.630400 -4.199700 -2.310200 -5.253100 -1.381700 -2.804600 -0.602700 -1.841200 -1.616100 -2.138100 -4.901100 -1.647100 -1.668300 -4.595800 -3.325700 -0.588700 -4.105100 -2.001500 3.094500 -2.343600 -1.306400 3.736300 -1.891100 -2.573900 2.553500 -3.732100 -1.268700 1.831500 -1.367200 -1.053500 2.010500 0.026200 -0.825100 2.498900 0.483900 -1.687600 2.648400 0.173700 0.048800 0.676000 0.748900 -0.580200 0.884200 1.796800 -0.355400 -0.175200 0.694200 -1.722200 -1.533800 0.681900 -1.286000 -0.134400 0.167400 0.583900 -0.138300 -0.922600 0.524500 -1.539100 0.692500 0.252500 -2.302300 0.020200 0.653400 -1.755300 2.033700 0.702600 0.323000 0.579000 1.873300 -2.028700 1.590900 -1.638100 -1.561300 2.077400 1.661100 !entry.LUZ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.LUZ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "LUZ" 1 34 1 "n" 0 !entry.LUZ.unit.residuesPdbSequenceNumber array int 0 !entry.LUZ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LUZ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.LWB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.057554 "C8" "CK" 0 1 131072 2 6 0.073414 "H8" "H5" 0 1 131072 3 1 0.199196 "N7" "NB" 0 1 131072 4 7 -0.573944 "C5" "CB" 0 1 131072 5 6 0.198598 "C6" "C" 0 1 131072 6 6 0.490560 "O6" "O" 0 1 131072 7 8 -0.571337 "N1" "NA" 0 1 131072 8 7 -0.506574 "H1" "H" 0 1 131072 9 1 0.351112 "C2" "CA" 0 1 131072 10 6 0.741326 "N2" "N2" 0 1 131072 11 7 -0.925328 "H21" "H" 0 1 131072 12 1 0.422432 "H22" "H" 0 1 131072 13 1 0.422432 "N3" "NC" 0 1 131072 14 7 -0.665274 "C4" "CB" 0 1 131072 15 6 0.180943 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CJ" 0 1 131072 20 6 -0.008443 "H5'" "H1" 0 1 131072 21 1 0.058541 "H5''" "H1" 0 1 131072 22 1 0.058541 "C4'" "CT" 0 1 131072 23 6 0.126477 "H4'" "H1" 0 1 131072 24 1 0.091306 "O4'" "OS" 0 1 131072 25 8 -0.451628 "C1'" "CT" 0 1 131072 26 6 0.027795 "C3'" "C7" 0 1 131072 27 6 0.055358 "H3'" "H1" 0 1 131072 28 1 0.076476 "C2'" "CT" 0 1 131072 29 6 -0.104495 "H2'" "HC" 0 1 131072 30 1 0.055746 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.531458 "H1'" "H2" 0 1 131072 33 1 0.135561 "H2''" "HC" 0 1 131072 34 1 0.055746 !entry.LWB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CK" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.LWB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LWB.unit.childsequence single int 2 !entry.LWB.unit.connect array int 16 0 !entry.LWB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 30 1 29 34 1 31 32 1 !entry.LWB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.LWB.unit.name single str "Cpptraj" !entry.LWB.unit.positions table dbl x dbl y dbl z -1.424800 -0.579900 0.088600 -1.327600 -1.940000 -0.091400 -2.203200 -2.579900 -0.133100 -0.104100 -2.391100 -0.197000 0.681700 -1.231100 -0.105100 2.112100 -1.042500 -0.165500 3.004900 -1.881400 -0.316600 2.505300 0.277500 -0.042400 3.486600 0.472800 -0.111800 1.635200 1.306800 0.117800 2.135800 2.512600 0.208200 3.042400 2.650900 0.623800 1.469500 3.283300 0.196000 0.314700 1.181100 0.175800 -0.117300 -0.115600 0.061400 -0.840500 4.959100 -0.776400 0.414000 4.842100 0.017100 -1.616200 6.768400 -0.312000 -1.864700 3.839400 -0.222800 -3.085000 3.549700 -0.895700 -2.913100 3.524500 -1.973700 -3.808200 4.339900 -0.686200 -3.686300 2.192200 -0.478000 -4.657700 2.093000 -0.967800 -2.846800 1.117800 -0.909300 -2.682500 0.215300 0.175900 -3.879900 2.061400 1.048500 -3.723600 3.014100 1.560800 -2.796000 1.063500 1.443700 -1.868200 1.595200 1.649600 -5.159300 1.514900 1.377500 -5.873000 2.197200 1.333100 -3.528200 -0.477600 0.172800 -3.086200 0.460800 2.305400 !entry.LWB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.LWB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "LWB" 1 35 1 "n" 0 !entry.LWB.unit.residuesPdbSequenceNumber array int 0 !entry.LWB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LWB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.LZW.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.893844 "S1" "S" 0 1 131072 14 16 -0.709805 "OP2" "O2" 0 1 131072 15 8 -0.658489 "O5'" "OS" 0 1 131072 16 8 -0.408750 "C5'" "CI" 0 1 131072 17 6 0.046214 "H5'" "H1" 0 1 131072 18 1 0.056235 "H5''" "H1" 0 1 131072 19 1 0.056235 "C4'" "CT" 0 1 131072 20 6 0.088204 "H4'" "H1" 0 1 131072 21 1 0.097231 "O4'" "OS" 0 1 131072 22 8 -0.415753 "C1'" "CT" 0 1 131072 23 6 0.005466 "C3'" "CT" 0 1 131072 24 6 0.167463 "H3'" "H1" 0 1 131072 25 1 0.050935 "C2'" "CT" 0 1 131072 26 6 0.055490 "H2'" "H1" 0 1 131072 27 1 0.080501 "O2'" "OH" 0 1 131072 28 8 -0.559700 "O3'" "OH" 0 1 131072 29 8 -0.559700 "HO3'" "HO" 0 1 131072 30 1 0.485779 "H1'" "H2" 0 1 131072 31 1 0.168043 "HO2'" "HO" 0 1 131072 32 1 0.485779 !entry.LZW.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.LZW.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LZW.unit.childsequence single int 2 !entry.LZW.unit.connect array int 13 0 !entry.LZW.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 31 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 32 1 29 30 1 !entry.LZW.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.LZW.unit.name single str "Cpptraj" !entry.LZW.unit.positions table dbl x dbl y dbl z -2.084300 -0.586000 -1.791500 -1.426900 -1.792800 -1.872900 -0.345800 -1.823000 -1.802300 -2.126200 -2.944200 -2.035600 -1.603300 -3.886800 -2.093000 -3.540800 -2.844400 -2.122700 -4.274400 -3.914000 -2.279100 -5.273500 -3.797900 -2.338500 -3.834500 -4.818600 -2.337900 -4.195500 -1.702200 -2.064200 -3.485700 -0.554700 -1.903500 -4.119900 0.503900 -1.874400 2.870400 -2.527000 -0.190100 1.942600 -4.303600 0.072600 3.563600 -2.632100 -1.502600 1.711000 -1.413900 -0.345000 2.027600 -0.039000 -0.512800 2.635400 0.091600 -1.409900 2.607400 0.306100 0.345000 0.768900 0.836700 -0.642300 1.084300 1.881900 -0.660500 0.051900 0.574900 -1.848500 -1.352200 0.708400 -1.606900 -0.239500 0.670500 0.502300 -0.387300 -0.389500 0.722300 -1.508100 1.218900 -0.163100 -2.398600 0.806000 0.317100 -1.563700 2.649100 -0.180600 0.090300 1.386500 1.694800 0.795400 0.912700 2.191600 -1.777000 1.447500 -2.291600 -1.485400 2.992100 0.738500 !entry.LZW.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.LZW.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "LZW" 1 33 1 "n" 0 !entry.LZW.unit.residuesPdbSequenceNumber array int 0 !entry.LZW.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.LZW.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.MBZ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.894036 "OP1" "O2" 0 1 131072 13 8 -0.658772 "S2" "S" 0 1 131072 14 16 -0.710061 "O5'" "OS" 0 1 131072 15 8 -0.408403 "C5'" "CI" 0 1 131072 16 6 -0.065942 "H5'" "H1" 0 1 131072 17 1 0.132120 "H5''" "H1" 0 1 131072 18 1 0.132120 "C4'" "CT" 0 1 131072 19 6 0.200665 "H4'" "H1" 0 1 131072 20 1 0.042407 "O4'" "OS" 0 1 131072 21 8 -0.488321 "C1'" "CT" 0 1 131072 22 6 0.073074 "C3'" "CT" 0 1 131072 23 6 0.104171 "H3'" "H1" 0 1 131072 24 1 0.188528 "C2'" "CT" 0 1 131072 25 6 0.030049 "H2'" "H1" 0 1 131072 26 1 0.071779 "F2'" "F" 0 1 131072 27 9 -0.242499 "O3'" "OS" 0 1 131072 28 8 -0.387817 "H1'" "H2" 0 1 131072 29 1 0.197756 !entry.MBZ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.MBZ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MBZ.unit.childsequence single int 2 !entry.MBZ.unit.connect array int 12 28 !entry.MBZ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 !entry.MBZ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 !entry.MBZ.unit.name single str "Cpptraj" !entry.MBZ.unit.positions table dbl x dbl y dbl z 0.134000 -2.000800 0.317700 0.856600 -1.794200 1.479800 0.961900 -0.798500 1.889000 1.465800 -2.829600 2.118500 2.033500 -2.649500 3.020500 1.392900 -4.183500 1.617300 1.913100 -5.168100 2.138200 0.666100 -4.317600 0.458700 0.585000 -5.243900 0.080100 0.035200 -3.295200 -0.222500 -0.619000 -3.571300 -1.232300 4.464500 -0.030200 0.076400 4.668600 -0.742400 1.366000 5.232900 1.818400 0.357900 2.867100 0.148500 -0.113600 2.317000 0.876800 -1.210000 2.656100 0.446600 -2.154800 2.652900 1.915500 -1.169600 0.780400 0.864400 -1.199400 0.432800 1.531200 -1.991200 0.283700 -0.439100 -1.492600 -0.553300 -0.898400 -0.433600 0.180700 1.340800 0.134800 0.927300 1.247600 0.924900 -0.959100 0.341400 0.378800 -1.070500 0.114300 1.440100 -2.167600 0.808400 -0.117600 -0.278900 2.688100 0.067800 -1.470100 -1.319600 -0.858400 !entry.MBZ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.MBZ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "MBZ" 1 30 1 "n" 0 !entry.MBZ.unit.residuesPdbSequenceNumber array int 0 !entry.MBZ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MBZ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.MDT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 0.055824 "H5'" "H1" 0 1 131072 21 1 0.067929 "H5''" "H1" 0 1 131072 22 1 0.067929 "C4'" "CT" 0 1 131072 23 6 0.106545 "H4'" "H1" 0 1 131072 24 1 0.117450 "O4'" "OS" 0 1 131072 25 8 -0.354650 "C1'" "CT" 0 1 131072 26 6 -0.009085 "C3'" "CT" 0 1 131072 27 6 0.202286 "H3'" "H1" 0 1 131072 28 1 0.061526 "C2'" "CT" 0 1 131072 29 6 0.067028 "H2'" "H1" 0 1 131072 30 1 0.097241 "O2'" "OH" 0 1 131072 31 8 -0.613640 "O3'" "OS" 0 1 131072 32 8 -0.522978 "H1'" "H2" 0 1 131072 33 1 0.225908 "HO2'" "HO" 0 1 131072 34 1 0.418777 !entry.MDT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.MDT.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MDT.unit.childsequence single int 2 !entry.MDT.unit.connect array int 16 32 !entry.MDT.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 34 1 !entry.MDT.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.MDT.unit.name single str "Cpptraj" !entry.MDT.unit.positions table dbl x dbl y dbl z -2.250200 -0.343300 -1.937200 -1.702900 -1.606400 -2.007200 -0.663600 -1.747300 -1.739000 -2.438900 -2.665000 -2.436100 -1.804400 -4.048200 -2.515200 -3.807100 -2.382700 -2.801800 -4.636100 -3.306300 -3.237300 -5.576300 -3.025800 -3.472400 -4.328200 -4.261800 -3.336900 -4.353900 -1.179100 -2.731100 -3.594600 -0.139500 -2.293200 -4.132300 0.967000 -2.210000 -0.762300 -4.023500 -2.192300 -1.846500 -4.412900 -3.542600 -2.354700 -4.741200 -1.876900 2.949000 -2.485500 -1.232400 3.682300 -2.035100 -2.450100 2.322100 -3.837400 -1.270100 1.735700 -1.441100 -1.011100 1.984900 -0.066000 -0.740400 2.535900 0.381600 -1.569900 2.591200 0.024300 0.163200 0.684300 0.727300 -0.534500 0.941500 1.756500 -0.277100 -0.119900 0.745700 -1.712000 -1.494700 0.796500 -1.334000 -0.205300 0.169100 0.582300 -0.264400 -0.917800 0.500800 -1.564400 0.774900 0.201400 -2.381100 0.140700 0.557100 -1.726300 2.119800 0.658300 0.216400 0.532800 1.897900 -1.932200 1.737700 -1.681600 -1.583100 2.142300 1.626700 !entry.MDT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.MDT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "MDT" 1 35 1 "n" 0 !entry.MDT.unit.residuesPdbSequenceNumber array int 0 !entry.MDT.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MDT.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.MIV.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.039381 "H5'" "H1" 0 1 131072 20 1 0.127023 "H5''" "H1" 0 1 131072 21 1 0.127023 "C4'" "CT" 0 1 131072 22 6 0.177180 "H4'" "H1" 0 1 131072 23 1 0.051330 "O4'" "OS" 0 1 131072 24 8 -0.463809 "C1'" "CT" 0 1 131072 25 6 -0.010035 "C3'" "CT" 0 1 131072 26 6 0.074460 "H3'" "H1" 0 1 131072 27 1 0.207513 "C2'" "CT" 0 1 131072 28 6 0.106092 "H2'" "H1" 0 1 131072 29 1 -0.003244 "O2'" "OS" 0 1 131072 30 8 -0.445265 "O3'" "OS" 0 1 131072 31 8 -0.444607 "H1'" "H2" 0 1 131072 32 1 0.224737 "C6'" "CT" 0 1 131072 33 6 0.147726 "H6'" "H1" 0 1 131072 34 1 0.029441 "H6''" "H1" 0 1 131072 35 1 0.029441 "C7'" "CT" 0 1 131072 36 6 0.184957 "H7'" "H1" 0 1 131072 37 1 0.040985 "O7'" "OS" 0 1 131072 38 8 -0.378801 "H7''" "H1" 0 1 131072 39 1 0.040985 "C8'" "CT" 0 1 131072 40 6 0.074478 "H8'1" "H1" 0 1 131072 41 1 0.043287 "H8'2" "H1" 0 1 131072 42 1 0.043287 "H8'3" "H1" 0 1 131072 43 1 0.043287 !entry.MIV.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.MIV.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MIV.unit.childsequence single int 2 !entry.MIV.unit.connect array int 15 31 !entry.MIV.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 33 36 1 33 34 1 33 35 1 36 38 1 36 37 1 36 39 1 38 40 1 40 41 1 40 42 1 40 43 1 !entry.MIV.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 !entry.MIV.unit.name single str "Cpptraj" !entry.MIV.unit.positions table dbl x dbl y dbl z -1.859200 2.571400 0.491200 -3.082200 2.324500 1.038500 -3.618400 1.423500 0.771800 -3.661100 3.207600 1.922800 -5.000900 2.923000 2.505700 -3.002500 4.388100 2.289800 -3.458400 5.221600 3.070800 -1.769400 4.612300 1.733900 -1.294000 5.457400 1.995000 -1.129300 3.781500 0.849000 -0.025200 4.128300 0.434400 -4.938800 2.935200 3.594800 -5.363800 1.945200 2.186500 -5.710700 3.686000 2.183100 -5.526500 -1.747500 0.478000 -6.328200 -1.554000 -0.764400 -6.059700 -1.155800 1.738000 -4.096100 -1.027800 0.222300 -3.244700 -1.402900 -0.863900 -3.761800 -1.253100 -1.814200 -2.982000 -2.460300 -0.783400 -1.942700 -0.585500 -0.892300 -1.300400 -0.966400 -1.689500 -2.198800 0.793300 -1.135700 -1.207900 1.571700 -0.460400 -1.169000 -0.636400 0.427600 -1.871500 -0.465200 1.245000 -0.275100 0.606000 0.289400 -0.005000 1.013100 1.266600 0.877500 0.415500 -0.532900 -0.470900 -1.864500 0.637000 -0.598500 2.106700 -1.195700 2.039800 0.045100 0.204700 1.860800 -0.879700 0.753200 2.288100 0.836800 0.913400 3.225300 -0.170600 -0.748900 2.895100 -0.828200 -1.553900 4.343400 -0.788200 -0.110400 3.519500 0.783600 -1.189200 5.044700 0.074700 0.776700 5.911000 -0.452000 1.178300 4.406200 0.374200 1.608600 5.391400 0.962800 0.245700 !entry.MIV.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.MIV.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "MIV" 1 44 1 "n" 0 !entry.MIV.unit.residuesPdbSequenceNumber array int 0 !entry.MIV.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MIV.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.MKO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "HO5'" "HO" 0 1 131072 16 1 0.437230 "O5'" "OH" 0 1 131072 17 8 -0.640780 "C5'" "CI" 0 1 131072 18 6 -0.068789 "H5'" "H1" 0 1 131072 19 1 0.163251 "H5''" "H1" 0 1 131072 20 1 0.163251 "C4'" "CT" 0 1 131072 21 6 0.133912 "H4'" "H1" 0 1 131072 22 1 0.015996 "O4'" "OS" 0 1 131072 23 8 -0.403495 "C1'" "CT" 0 1 131072 24 6 -0.007730 "C3'" "CT" 0 1 131072 25 6 -0.040031 "H3'" "H1" 0 1 131072 26 1 0.223381 "C2'" "CT" 0 1 131072 27 6 0.200677 "H2'" "H1" 0 1 131072 28 1 0.032330 "O3'" "OS" 0 1 131072 29 8 -0.544952 "H1'" "H2" 0 1 131072 30 1 0.259582 "O2'" "OS" 0 1 131072 31 8 -0.352500 "CM2" "CT" 0 1 131072 32 6 -0.014465 "HM'1" "H1" 0 1 131072 33 1 0.075891 "HM'2" "H1" 0 1 131072 34 1 0.075891 "HM'3" "H1" 0 1 131072 35 1 0.075891 !entry.MKO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.MKO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MKO.unit.childsequence single int 2 !entry.MKO.unit.connect array int 0 29 !entry.MKO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 24 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 17 18 1 18 21 1 18 19 1 18 20 1 21 23 1 21 25 1 21 22 1 23 24 1 24 27 1 24 30 1 25 27 1 25 29 1 25 26 1 27 31 1 27 28 1 31 32 1 32 33 1 32 34 1 32 35 1 !entry.MKO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 !entry.MKO.unit.name single str "Cpptraj" !entry.MKO.unit.positions table dbl x dbl y dbl z 1.420300 1.679600 -1.146400 1.745500 2.742700 -1.964500 1.008200 3.125300 -2.660700 2.974200 3.321500 -1.914800 3.310400 4.481200 -2.845800 3.895200 2.776800 -0.947600 5.117700 3.235200 -0.786700 5.693500 2.809100 -0.076200 5.452300 4.003300 -1.348600 3.593000 1.787700 -0.124400 2.353400 1.228800 -0.186700 2.118400 0.335200 0.627900 2.467500 4.730200 -3.492400 4.165200 4.214400 -3.469500 3.572700 5.360800 -2.255500 -1.527400 -1.214300 2.679400 -1.295700 -0.951900 1.760300 -2.235300 0.011600 1.260500 -2.290300 0.875000 1.930800 -3.236800 -0.428600 1.221500 -1.889500 0.529400 -0.149600 -2.750900 1.099900 -0.504600 -0.768800 1.415100 -0.115800 0.040800 1.097400 -1.238100 -1.586900 -0.597600 -1.167300 -1.788900 -1.576300 -0.723900 -0.068500 -0.429600 -1.350000 0.385900 -0.884500 -0.471400 -2.359000 -0.390100 -2.355300 -0.458400 1.492300 -2.126800 0.525900 -1.078900 -2.485100 0.445900 -0.433100 -3.753400 0.889000 -1.082800 -4.509400 1.005800 0.502300 -3.746700 -0.587000 -0.239900 -4.039500 !entry.MKO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.MKO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "MKO" 1 36 1 "n" 0 !entry.MKO.unit.residuesPdbSequenceNumber array int 0 !entry.MKO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MKO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.MLY.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 0.053459 "H5'" "H1" 0 1 131072 20 1 0.065051 "H5''" "H1" 0 1 131072 21 1 0.065051 "C4'" "CT" 0 1 131072 22 6 0.102032 "H4'" "H1" 0 1 131072 23 1 0.112474 "O4'" "OS" 0 1 131072 24 8 -0.369686 "C1'" "CT" 0 1 131072 25 6 0.037747 "C3'" "CT" 0 1 131072 26 6 0.193717 "H3'" "H1" 0 1 131072 27 1 0.058920 "C2'" "CT" 0 1 131072 28 6 0.064189 "H2'" "H1" 0 1 131072 29 1 0.093122 "O2'" "OH" 0 1 131072 30 8 -0.639656 "O3'" "OS" 0 1 131072 31 8 -0.441646 "H1'" "H2" 0 1 131072 32 1 0.192280 "HO2'" "HO" 0 1 131072 33 1 0.401037 !entry.MLY.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.MLY.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MLY.unit.childsequence single int 2 !entry.MLY.unit.connect array int 15 31 !entry.MLY.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 !entry.MLY.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.MLY.unit.name single str "Cpptraj" !entry.MLY.unit.positions table dbl x dbl y dbl z -2.011900 -0.610700 -1.331900 -1.499300 -1.860300 -1.602900 -0.448500 -2.022300 -1.814600 -2.383300 -2.828000 -1.579900 -3.581300 -2.155500 -1.284400 -4.937500 -2.544600 -1.114900 -5.397100 -3.781100 -1.205100 -6.383800 -3.937500 -1.068100 -4.757200 -4.536100 -1.408300 -5.889700 -1.648500 -0.846800 -5.528000 -0.374800 -0.744700 -6.322000 0.328700 -0.529500 -4.308000 0.143800 -0.874600 -3.365000 -0.807900 -1.142000 2.573000 -2.758800 0.052100 1.461900 -4.388800 0.492200 3.187200 -3.042800 -1.272900 1.543700 -1.532200 -0.151800 2.015000 -0.215000 -0.399200 2.612100 -0.202000 -1.312900 2.647500 0.105800 0.430600 0.863200 0.790100 -0.551800 1.291600 1.787100 -0.669900 0.060300 0.516500 -1.699000 -1.317900 0.706000 -1.372500 -0.086000 0.828500 0.650200 -0.289800 -0.186100 0.997900 -1.352500 1.400200 0.000200 -2.236200 1.113700 0.575100 -1.309400 2.819200 -0.187700 0.387800 1.626100 1.731600 -1.811700 1.339100 -2.114400 -1.187800 3.247300 0.682900 !entry.MLY.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.MLY.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "MLY" 1 34 1 "n" 0 !entry.MLY.unit.residuesPdbSequenceNumber array int 0 !entry.MLY.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MLY.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.MLZ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.894036 "OP1" "O2" 0 1 131072 13 8 -0.658772 "S2" "S" 0 1 131072 14 16 -0.710061 "O5'" "OS" 0 1 131072 15 8 -0.408403 "C5'" "CI" 0 1 131072 16 6 -0.046837 "H5'" "H1" 0 1 131072 17 1 0.109254 "H5''" "H1" 0 1 131072 18 1 0.109254 "C4'" "CT" 0 1 131072 19 6 0.152395 "H4'" "H1" 0 1 131072 20 1 0.044149 "O4'" "OS" 0 1 131072 21 8 -0.551627 "C1'" "CT" 0 1 131072 22 6 0.066680 "C3'" "CT" 0 1 131072 23 6 0.064044 "H3'" "H1" 0 1 131072 24 1 0.178485 "C2'" "CT" 0 1 131072 25 6 0.091252 "H2'" "H1" 0 1 131072 26 1 -0.003859 "O2'" "OS" 0 1 131072 27 8 -0.529572 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.711848 "H1'" "H2" 0 1 131072 30 1 0.180451 "C6'" "CT" 0 1 131072 31 6 0.127061 "H6'" "H1" 0 1 131072 32 1 0.025323 "H6''" "H1" 0 1 131072 33 1 0.025323 "C7'" "CT" 0 1 131072 34 6 0.159084 "H7'" "H1" 0 1 131072 35 1 0.035251 "O7'" "OS" 0 1 131072 36 8 -0.450524 "H7''" "H1" 0 1 131072 37 1 0.035251 "C8'" "CT" 0 1 131072 38 6 0.064059 "H8'1" "H1" 0 1 131072 39 1 0.037232 "H8'2" "H1" 0 1 131072 40 1 0.037232 "H8'3" "H1" 0 1 131072 41 1 0.037232 !entry.MLZ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.MLZ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MLZ.unit.childsequence single int 2 !entry.MLZ.unit.connect array int 12 0 !entry.MLZ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 30 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 27 31 1 28 29 1 31 34 1 31 32 1 31 33 1 34 36 1 34 35 1 34 37 1 36 38 1 38 39 1 38 40 1 38 41 1 !entry.MLZ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 !entry.MLZ.unit.name single str "Cpptraj" !entry.MLZ.unit.positions table dbl x dbl y dbl z -0.361500 2.124700 -1.676500 0.164200 2.587700 -2.865800 0.543300 1.877400 -3.593500 0.213400 3.919300 -3.138700 0.631400 4.266200 -4.073400 -0.288400 4.904100 -2.206400 -0.274600 6.121300 -2.377400 -0.817200 4.374200 -1.053400 -1.184900 5.026300 -0.384500 -0.894200 3.030800 -0.737900 -1.399600 2.714000 0.342200 -5.382200 -0.562100 1.176000 -6.294800 -0.573700 0.000200 -5.872300 1.094500 2.226600 -3.875900 -0.346100 0.619300 -3.220000 -1.345100 -0.159600 -3.794100 -1.542600 -1.067100 -3.164600 -2.273500 0.412900 -1.788300 -0.951600 -0.567800 -1.323500 -1.814100 -1.052600 -1.751600 0.145300 -1.470800 -0.416300 0.650500 -1.431600 -0.900800 -0.523300 0.604600 -1.451800 0.208800 1.200400 0.253300 0.201500 -0.111000 0.582300 1.052700 0.488400 1.355000 -0.673500 -0.367100 -0.496900 -1.645700 1.412100 0.314500 -1.458500 1.974300 0.138200 0.154600 -2.231200 2.527500 0.012600 -0.813700 2.817600 0.775300 -0.089900 2.315100 0.511800 -1.760300 3.701800 -0.958900 -1.049800 3.330300 -1.804400 -1.631100 4.307700 -1.457300 0.147800 4.457200 -0.454600 -1.655700 5.125200 -0.503500 0.816900 5.594100 -0.975500 1.681400 4.530000 0.340900 1.166500 5.909800 -0.142200 0.149500 !entry.MLZ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.MLZ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "MLZ" 1 42 1 "n" 0 !entry.MLZ.unit.residuesPdbSequenceNumber array int 0 !entry.MLZ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MLZ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.MWX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.894036 "OP1" "O2" 0 1 131072 13 8 -0.658772 "S2" "S" 0 1 131072 14 16 -0.710061 "O5'" "OS" 0 1 131072 15 8 -0.408403 "C5'" "CI" 0 1 131072 16 6 -0.075342 "H5'" "H1" 0 1 131072 17 1 0.151744 "H5''" "H1" 0 1 131072 18 1 0.151744 "C4'" "CT" 0 1 131072 19 6 0.124473 "H4'" "H1" 0 1 131072 20 1 0.014869 "O4'" "OS" 0 1 131072 21 8 -0.441937 "C1'" "CT" 0 1 131072 22 6 0.072018 "C3'" "CT" 0 1 131072 23 6 -0.043845 "H3'" "H1" 0 1 131072 24 1 0.207637 "C2'" "CT" 0 1 131072 25 6 0.186532 "H2'" "H1" 0 1 131072 26 1 0.030051 "O3'" "OS" 0 1 131072 27 8 -0.394451 "H1'" "H2" 0 1 131072 28 1 0.194899 "O2'" "OS" 0 1 131072 29 8 -0.386084 "CM2" "CT" 0 1 131072 30 6 -0.015843 "HM'1" "H1" 0 1 131072 31 1 0.070542 "HM'2" "H1" 0 1 131072 32 1 0.070542 "HM'3" "H1" 0 1 131072 33 1 0.070542 !entry.MWX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.MWX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MWX.unit.childsequence single int 2 !entry.MWX.unit.connect array int 12 27 !entry.MWX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 28 1 23 25 1 23 27 1 23 24 1 25 29 1 25 26 1 29 30 1 30 31 1 30 32 1 30 33 1 !entry.MWX.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.MWX.unit.name single str "Cpptraj" !entry.MWX.unit.positions table dbl x dbl y dbl z 1.605500 1.623000 -0.914700 2.169100 2.639400 -1.661400 1.649800 3.013900 -2.537900 3.370200 3.177900 -1.318100 3.800600 3.968700 -1.916600 4.102300 2.724100 -0.156900 5.192400 3.154600 0.213500 3.471400 1.733100 0.556900 3.939200 1.403700 1.382000 2.250400 1.163500 0.250900 1.804200 0.300400 1.010300 -3.138900 -0.735500 2.867200 -3.398200 0.564600 3.543500 -1.928300 -1.766100 4.116000 -2.280700 -0.419600 1.528500 -2.831400 0.328800 0.444200 -3.131700 1.320300 0.791000 -3.720100 -0.176100 0.057400 -1.836900 0.508400 -0.713600 -2.364900 0.995400 -1.537000 -0.747800 1.343500 -0.355100 0.268300 1.081800 -1.310200 -1.236200 -0.810000 -1.235200 -1.213700 -1.538300 -0.422200 0.223700 -0.437400 -1.571000 0.833900 -0.939000 -0.822000 -2.003800 -1.315700 -2.323500 -0.042400 1.579000 -2.229100 0.723800 -0.883800 -2.842900 0.328100 -0.168200 -4.011900 0.635600 -0.731100 -4.894400 0.817800 0.805700 -4.049600 -0.753300 -0.033900 -4.051100 !entry.MWX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.MWX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "MWX" 1 34 1 "n" 0 !entry.MWX.unit.residuesPdbSequenceNumber array int 0 !entry.MWX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MWX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.NBI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.083642 "H5'" "H1" 0 1 131072 21 1 0.137172 "H5''" "H1" 0 1 131072 22 1 0.137172 "C4'" "CT" 0 1 131072 23 6 0.112520 "H4'" "H1" 0 1 131072 24 1 0.013441 "O4'" "OS" 0 1 131072 25 8 -0.490620 "C1'" "CT" 0 1 131072 26 6 0.018449 "C3'" "CT" 0 1 131072 27 6 -0.048674 "H3'" "H1" 0 1 131072 28 1 0.187698 "C2'" "CT" 0 1 131072 29 6 0.168620 "H2'" "H1" 0 1 131072 30 1 0.027165 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.590268 "H1'" "H2" 0 1 131072 33 1 0.193763 "O2'" "OS" 0 1 131072 34 8 -0.428614 "CM2" "CT" 0 1 131072 35 6 -0.017589 "HM'1" "H1" 0 1 131072 36 1 0.063768 "HM'2" "H1" 0 1 131072 37 1 0.063768 "HM'3" "H1" 0 1 131072 38 1 0.063768 !entry.NBI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.NBI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NBI.unit.childsequence single int 2 !entry.NBI.unit.connect array int 16 0 !entry.NBI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 34 1 29 30 1 31 32 1 34 35 1 35 36 1 35 37 1 35 38 1 !entry.NBI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 !entry.NBI.unit.name single str "Cpptraj" !entry.NBI.unit.positions table dbl x dbl y dbl z 1.980500 1.549500 -1.266900 2.817400 2.533400 -1.738200 2.544800 3.175800 -2.567600 3.960200 2.625100 -1.108100 3.877000 1.625500 -0.127500 4.807500 1.222500 0.900400 5.924500 1.677400 1.161800 4.342800 0.188800 1.693100 4.923400 -0.111600 2.453600 3.129600 -0.396300 1.526300 2.781500 -1.302800 2.404600 3.402000 -2.077700 2.581500 1.788400 -1.416200 2.566300 2.248200 -0.065400 0.586900 2.668900 0.961000 -0.217300 -1.583000 -0.761200 3.039800 -2.186300 0.462700 3.643900 -0.392300 -1.352200 3.717600 -1.088000 -0.355500 1.549200 -1.990100 0.089700 0.530800 -2.474200 1.020500 0.835500 -2.771200 -0.658800 0.374400 -1.287600 0.325900 -0.820000 -2.055000 0.535300 -1.567600 -0.391000 1.430100 -0.788200 0.620400 1.216700 -1.778300 -0.456100 -0.875000 -1.285000 0.123800 -1.220500 -0.426600 0.529800 -0.240400 -2.279800 1.499100 -0.727000 -2.151300 -1.252700 -1.950500 -1.811800 -0.705600 -2.719600 -2.122700 0.426000 1.872300 -2.627700 0.188300 -0.335200 -3.675900 -1.051800 0.221900 -4.113500 -1.135000 0.096300 -5.194000 -1.112000 1.287300 -3.889700 -1.895100 -0.290500 -3.649900 !entry.NBI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.NBI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "NBI" 1 39 1 "n" 0 !entry.NBI.unit.residuesPdbSequenceNumber array int 0 !entry.NBI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NBI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.NFF.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.046721 "H5'" "H1" 0 1 131072 20 1 0.109530 "H5''" "H1" 0 1 131072 21 1 0.109530 "C4'" "CT" 0 1 131072 22 6 0.152780 "H4'" "H1" 0 1 131072 23 1 0.044261 "O4'" "OS" 0 1 131072 24 8 -0.550263 "C1'" "CT" 0 1 131072 25 6 0.039078 "C3'" "CT" 0 1 131072 26 6 0.064206 "H3'" "H1" 0 1 131072 27 1 0.178935 "C2'" "CT" 0 1 131072 28 6 0.091482 "H2'" "H1" 0 1 131072 29 1 -0.003849 "O2'" "OS" 0 1 131072 30 8 -0.528262 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.713568 "H1'" "H2" 0 1 131072 33 1 0.199057 "C6'" "CT" 0 1 131072 34 6 0.127382 "H6'" "H1" 0 1 131072 35 1 0.025387 "H6''" "H1" 0 1 131072 36 1 0.025387 "C7'" "CT" 0 1 131072 37 6 0.159486 "H7'" "H1" 0 1 131072 38 1 0.035340 "O7'" "OS" 0 1 131072 39 8 -0.449410 "H7''" "H1" 0 1 131072 40 1 0.035340 "C8'" "CT" 0 1 131072 41 6 0.064221 "H8'1" "H1" 0 1 131072 42 1 0.037326 "H8'2" "H1" 0 1 131072 43 1 0.037326 "H8'3" "H1" 0 1 131072 44 1 0.037326 !entry.NFF.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.NFF.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NFF.unit.childsequence single int 2 !entry.NFF.unit.connect array int 15 0 !entry.NFF.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.NFF.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.NFF.unit.name single str "Cpptraj" !entry.NFF.unit.positions table dbl x dbl y dbl z -0.218000 2.016800 -1.230200 -1.422300 2.617800 -1.518600 -2.315000 2.045400 -1.743100 -1.396400 3.928500 -1.490100 -0.056100 4.210100 -1.171300 0.705900 5.394800 -0.984100 0.239200 6.628300 -1.078700 0.877200 7.395200 -0.931800 -0.734100 6.776200 -1.305900 2.007300 5.346400 -0.691600 2.571300 4.148800 -0.582400 3.627900 4.141000 -0.347400 1.997700 2.955900 -0.727300 0.666700 3.053500 -1.018700 -5.364500 0.197200 -0.639900 -5.994700 -0.530800 -2.418400 -5.888000 -0.742900 0.388400 -3.744900 0.097200 -0.611200 -3.060700 -1.139100 -0.814600 -3.285600 -1.529500 -1.808200 -3.403000 -1.869300 -0.078900 -1.534400 -1.003200 -0.679300 -1.094900 -2.000600 -0.755100 -0.972300 -0.196600 -1.711800 0.106600 0.567400 -1.163000 -1.093800 -0.390600 0.654700 -1.737900 0.463900 0.879000 0.309200 0.125800 0.303500 0.563400 0.973300 0.944600 1.302100 -0.899800 0.415400 -1.120300 -1.351300 1.728400 -0.657000 -1.035200 2.562700 1.027400 0.394700 -1.724700 2.636700 -0.393500 0.359100 2.787200 0.317000 1.174300 2.808700 0.115500 -0.590000 3.660800 -1.533800 0.503200 3.324400 -2.193800 1.304400 4.970000 -1.069500 0.841500 3.692200 -2.113600 -0.421400 5.619900 -0.382300 -0.221500 6.628800 -0.109200 0.090500 5.078700 0.529500 -0.478300 5.687800 -1.024300 -1.101600 !entry.NFF.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.NFF.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "NFF" 1 45 1 "n" 0 !entry.NFF.unit.residuesPdbSequenceNumber array int 0 !entry.NFF.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NFF.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.NHN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CJ" 0 1 131072 19 6 -0.008528 "H5'" "H1" 0 1 131072 20 1 0.057606 "H5''" "H1" 0 1 131072 21 1 0.057606 "C4'" "CT" 0 1 131072 22 6 0.124456 "H4'" "H1" 0 1 131072 23 1 0.089847 "O4'" "OS" 0 1 131072 24 8 -0.456207 "C1'" "CT" 0 1 131072 25 6 0.051494 "C3'" "C7" 0 1 131072 26 6 0.054473 "H3'" "H1" 0 1 131072 27 1 0.075254 "C2'" "CT" 0 1 131072 28 6 -0.105554 "H2'" "HC" 0 1 131072 29 1 0.054855 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.520448 "H1'" "H2" 0 1 131072 32 1 0.137826 "H2''" "HC" 0 1 131072 33 1 0.054855 !entry.NHN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.NHN.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NHN.unit.childsequence single int 2 !entry.NHN.unit.connect array int 15 0 !entry.NHN.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 29 1 28 33 1 30 31 1 !entry.NHN.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.NHN.unit.name single str "Cpptraj" !entry.NHN.unit.positions table dbl x dbl y dbl z 5.974400 0.774500 -2.700900 4.904800 0.369600 -2.241600 4.838900 -0.920800 -1.760600 3.725200 -1.521700 -1.214000 3.815000 -2.677700 -0.792400 2.554300 -0.750000 -1.157600 2.543200 0.556200 -1.606300 3.656600 1.128100 -2.138300 3.590300 2.565600 -2.629500 5.678100 -1.470500 -1.804700 1.618200 1.117600 -1.543200 4.318500 3.168300 -2.085500 3.839600 2.597400 -3.690800 2.595000 2.986400 -2.482000 -1.601300 2.874100 -1.138900 -2.921700 3.254400 0.344800 -0.511700 3.872600 -0.966100 -0.959100 1.420400 -0.847600 -1.707800 0.226100 -1.044200 -1.952400 0.118000 -2.102500 -2.643000 0.291200 -0.485200 -0.957100 -1.036100 -0.575800 -1.624900 -1.890300 -0.706300 0.212600 -1.236000 -1.370700 1.343000 -1.334100 -0.514400 -0.518600 -0.955600 0.900700 -1.045100 -0.161400 1.436100 0.966000 -0.629700 0.790400 1.101700 0.449100 0.712700 -0.676300 -2.207100 1.572400 -1.615400 -2.367300 1.831200 1.507300 -2.390800 -0.287000 1.535800 -1.021300 1.634100 !entry.NHN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.NHN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "NHN" 1 34 1 "n" 0 !entry.NHN.unit.residuesPdbSequenceNumber array int 0 !entry.NHN.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NHN.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.NKA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.070617 "H5'" "H1" 0 1 131072 20 1 0.160040 "H5''" "H1" 0 1 131072 21 1 0.160040 "C4'" "CT" 0 1 131072 22 6 0.131279 "H4'" "H1" 0 1 131072 23 1 0.015681 "O4'" "OS" 0 1 131072 24 8 -0.414221 "C1'" "CT" 0 1 131072 25 6 -0.010310 "C3'" "CT" 0 1 131072 26 6 -0.041095 "H3'" "H1" 0 1 131072 27 1 0.218988 "C2'" "CT" 0 1 131072 28 6 0.196730 "H2'" "H1" 0 1 131072 29 1 0.031694 "O3'" "OS" 0 1 131072 30 8 -0.456784 "H1'" "H2" 0 1 131072 31 1 0.220190 "O2'" "OS" 0 1 131072 32 8 -0.361871 "CM2" "CT" 0 1 131072 33 6 -0.014850 "HM'1" "H1" 0 1 131072 34 1 0.074398 "HM'2" "H1" 0 1 131072 35 1 0.074398 "HM'3" "H1" 0 1 131072 36 1 0.074398 !entry.NKA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.NKA.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NKA.unit.childsequence single int 2 !entry.NKA.unit.connect array int 15 30 !entry.NKA.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 32 1 28 29 1 32 33 1 33 34 1 33 35 1 33 36 1 !entry.NKA.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 !entry.NKA.unit.name single str "Cpptraj" !entry.NKA.unit.positions table dbl x dbl y dbl z 0.895400 0.887000 1.603800 -0.058100 0.811600 2.573500 -1.103200 0.777400 2.297200 0.280500 0.787500 3.908400 -0.776200 0.713000 4.954000 1.622600 0.832500 4.307300 1.998300 0.815300 5.478200 2.565900 0.897000 3.314000 3.529300 0.927400 3.596000 2.306100 0.925100 1.967300 3.262800 0.985500 1.198200 -0.600700 -0.153000 5.593800 -1.764300 0.619700 4.501600 -0.751400 1.615900 5.565500 -4.675100 0.265200 1.835500 -5.213800 1.647600 1.685500 -4.428200 -0.229100 3.219900 -3.230400 0.249600 1.095100 -3.074400 0.633000 -0.275200 -3.401900 1.666100 -0.415400 -3.689000 -0.003900 -0.916600 -1.617300 0.525800 -0.750600 -1.586200 0.765200 -1.814100 -0.780700 1.446700 -0.063800 0.516000 0.877100 0.126000 -1.004200 -0.861100 -0.526200 -1.321800 -1.210100 0.458400 0.499900 -0.554100 -0.442300 0.947600 -1.234800 0.284700 -1.364400 -1.827000 -1.514300 1.253800 1.452600 -0.439200 1.261000 -0.669600 -1.657900 0.853000 0.093600 -2.792400 1.577700 -0.046600 -3.595500 0.803200 1.157500 -2.558600 -0.118400 -0.243500 -3.154200 !entry.NKA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.NKA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "NKA" 1 37 1 "n" 0 !entry.NKA.unit.residuesPdbSequenceNumber array int 0 !entry.NKA.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NKA.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.NOA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.075268 "H5'" "H1" 0 1 131072 20 1 0.151875 "H5''" "H1" 0 1 131072 21 1 0.151875 "C4'" "CT" 0 1 131072 22 6 0.124581 "H4'" "H1" 0 1 131072 23 1 0.014881 "O4'" "OS" 0 1 131072 24 8 -0.441500 "C1'" "CT" 0 1 131072 25 6 0.072081 "C3'" "CT" 0 1 131072 26 6 -0.043801 "H3'" "H1" 0 1 131072 27 1 0.207816 "C2'" "CT" 0 1 131072 28 6 0.186693 "H2'" "H1" 0 1 131072 29 1 0.030077 "O3'" "OS" 0 1 131072 30 8 -0.394427 "H1'" "H2" 0 1 131072 31 1 0.192928 "O2'" "OS" 0 1 131072 32 8 -0.385702 "CM2" "CT" 0 1 131072 33 6 -0.015828 "HM'1" "H1" 0 1 131072 34 1 0.070603 "HM'2" "H1" 0 1 131072 35 1 0.070603 "HM'3" "H1" 0 1 131072 36 1 0.070603 !entry.NOA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.NOA.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NOA.unit.childsequence single int 2 !entry.NOA.unit.connect array int 15 30 !entry.NOA.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 32 1 28 29 1 32 33 1 33 34 1 33 35 1 33 36 1 !entry.NOA.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 !entry.NOA.unit.name single str "Cpptraj" !entry.NOA.unit.positions table dbl x dbl y dbl z 4.915100 3.283300 -0.070200 3.812500 2.863600 -0.425900 3.165500 1.947300 0.371900 1.932400 1.383200 0.124800 1.481800 0.600000 0.961800 1.290000 1.759600 -1.072000 1.856400 2.713600 -1.899500 3.071900 3.260300 -1.622800 3.655000 4.298400 -2.569500 3.629400 1.669900 1.218100 1.322100 3.036100 -2.786300 3.822400 5.229600 -2.026700 4.614500 3.944000 -2.948400 2.987300 4.489700 -3.410200 -2.331800 -1.021600 2.865200 -4.128700 -1.943000 2.758600 -1.361200 -2.091700 3.221500 -1.962300 -0.523100 1.368200 -2.789800 0.394900 0.654100 -2.934300 1.307200 1.237500 -3.772200 -0.051800 0.483600 -2.194200 0.785800 -0.708400 -2.965200 1.325900 -1.262100 -1.080500 1.661200 -0.537200 -0.060600 1.218700 -1.421100 -1.734600 -0.427900 -1.547100 -2.063600 -1.363800 -1.090600 -0.206500 -0.310200 -1.444000 0.058200 -0.706600 -0.465100 -2.242700 -0.299100 -2.872100 -0.325600 1.564800 -2.421900 0.560000 -1.060900 -2.400100 0.762300 -0.495100 -3.693000 1.301300 -1.212500 -4.313500 1.365300 0.410900 -3.627100 -0.183900 -0.268700 -4.183100 !entry.NOA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.NOA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "NOA" 1 37 1 "n" 0 !entry.NOA.unit.residuesPdbSequenceNumber array int 0 !entry.NOA.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NOA.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.NPR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.894036 "OP1" "O2" 0 1 131072 14 8 -0.658772 "S2" "S" 0 1 131072 15 16 -0.710061 "O5'" "OS" 0 1 131072 16 8 -0.408403 "C5'" "CI" 0 1 131072 17 6 -0.086074 "H5'" "H1" 0 1 131072 18 1 0.132902 "H5''" "H1" 0 1 131072 19 1 0.132902 "C4'" "CT" 0 1 131072 20 6 0.109017 "H4'" "H1" 0 1 131072 21 1 0.013022 "O4'" "OS" 0 1 131072 22 8 -0.504887 "C1'" "CT" 0 1 131072 23 6 0.006177 "C3'" "CT" 0 1 131072 24 6 -0.050090 "H3'" "H1" 0 1 131072 25 1 0.181854 "C2'" "CT" 0 1 131072 26 6 0.163370 "H2'" "H1" 0 1 131072 27 1 0.026320 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.667878 "H1'" "H2" 0 1 131072 30 1 0.189882 "O2'" "OS" 0 1 131072 31 8 -0.441078 "CM2" "CT" 0 1 131072 32 6 -0.018100 "HM'1" "H1" 0 1 131072 33 1 0.061782 "HM'2" "H1" 0 1 131072 34 1 0.061782 "HM'3" "H1" 0 1 131072 35 1 0.061782 !entry.NPR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.NPR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NPR.unit.childsequence single int 2 !entry.NPR.unit.connect array int 13 0 !entry.NPR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 28 1 24 25 1 26 31 1 26 27 1 28 29 1 31 32 1 32 33 1 32 34 1 32 35 1 !entry.NPR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 !entry.NPR.unit.name single str "Cpptraj" !entry.NPR.unit.positions table dbl x dbl y dbl z 1.670400 1.585200 -1.132000 2.264700 2.649300 -1.769300 1.796500 3.075200 -2.650900 3.429300 3.168000 -1.305600 3.890100 4.001300 -1.815000 3.991600 2.574600 -0.144200 5.114100 3.021900 0.352700 5.477500 2.573800 1.178900 5.585400 3.794600 -0.090200 3.439200 1.566200 0.497600 2.265800 1.057400 0.033700 1.793900 0.108300 0.665600 -2.826700 -0.156700 2.942400 -3.393500 1.185500 3.248200 -1.505300 -0.538600 4.424700 -1.981000 -0.026600 1.563600 -2.619700 0.265100 0.320200 -3.126500 1.230400 0.382800 -3.374500 -0.495900 0.110400 -1.648200 0.307100 -0.872800 -2.241700 0.436500 -1.779600 -0.719200 1.379800 -0.791300 0.369800 1.063000 -1.659200 -0.782700 -0.948800 -1.021000 -0.346200 -1.155700 -0.040700 0.349000 -0.457700 -1.944800 1.284200 -0.907300 -1.608500 -1.517600 -2.095100 -1.493200 -0.962500 -2.925500 -1.579500 0.186200 1.558800 -2.611900 0.219000 -0.770200 -3.345300 -0.939300 -0.319700 -4.050900 -0.861000 -0.628000 -5.094500 -1.026900 0.766400 -4.027000 -1.846700 -0.761000 -3.639000 !entry.NPR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.NPR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "NPR" 1 36 1 "n" 0 !entry.NPR.unit.residuesPdbSequenceNumber array int 0 !entry.NPR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NPR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.NWA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.893844 "S1" "S" 0 1 131072 13 16 -0.709805 "OP2" "O2" 0 1 131072 14 8 -0.658489 "O5'" "OS" 0 1 131072 15 8 -0.408750 "C5'" "CJ" 0 1 131072 16 6 -0.008533 "H5'" "H1" 0 1 131072 17 1 0.057556 "H5''" "H1" 0 1 131072 18 1 0.057556 "C4'" "CT" 0 1 131072 19 6 0.124348 "H4'" "H1" 0 1 131072 20 1 0.089769 "O4'" "OS" 0 1 131072 21 8 -0.456451 "C1'" "CT" 0 1 131072 22 6 0.051449 "C3'" "C7" 0 1 131072 23 6 0.054426 "H3'" "H1" 0 1 131072 24 1 0.075189 "C2'" "CT" 0 1 131072 25 6 -0.105611 "H2'" "HC" 0 1 131072 26 1 0.054808 "O3'" "OH" 0 1 131072 27 8 -0.400000 "HO3'" "HO" 0 1 131072 28 1 0.519888 "H1'" "H2" 0 1 131072 29 1 0.139233 "H2''" "HC" 0 1 131072 30 1 0.054808 !entry.NWA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.NWA.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NWA.unit.childsequence single int 2 !entry.NWA.unit.connect array int 12 0 !entry.NWA.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 27 1 23 24 1 25 26 1 25 30 1 27 28 1 !entry.NWA.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.NWA.unit.name single str "Cpptraj" !entry.NWA.unit.positions table dbl x dbl y dbl z 2.536400 -0.357000 -1.083500 2.516000 0.986700 -1.393900 1.560400 1.499900 -1.432600 3.670000 1.660200 -1.650000 3.640100 2.711900 -1.896800 4.958000 1.002100 -1.598300 6.042000 1.537200 -1.822200 4.903100 -0.330400 -1.257800 5.778100 -0.819000 -1.197500 3.753800 -1.046600 -0.983500 3.845200 -2.236500 -0.668900 -1.882500 3.039900 0.022700 -3.322400 2.827200 1.426600 -0.874900 3.954300 0.625400 -1.169500 1.600300 -0.155400 -1.840700 0.514100 -0.784700 -2.055400 0.768800 -1.824300 -2.789500 0.332800 -0.276500 -1.021800 -0.790400 -0.752000 -1.631000 -1.582400 -1.193100 0.169700 -0.640100 -1.523700 1.277800 -1.082300 -0.749300 -0.610600 -1.203400 0.676100 -1.151000 -0.632500 1.435400 0.873900 -0.859500 0.707600 1.006200 0.186600 0.987900 -0.769600 -2.607100 0.890500 -1.710800 -2.845200 1.069100 1.410000 -2.155400 -0.913100 1.432300 -1.508600 1.383500 !entry.NWA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.NWA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "NWA" 1 31 1 "n" 0 !entry.NWA.unit.residuesPdbSequenceNumber array int 0 !entry.NWA.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NWA.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.NYO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 -0.069457 "H5'" "H1" 0 1 131072 18 1 0.162078 "H5''" "H1" 0 1 131072 19 1 0.162078 "C4'" "CT" 0 1 131072 20 6 0.132950 "H4'" "H1" 0 1 131072 21 1 0.015881 "O4'" "OS" 0 1 131072 22 8 -0.407414 "C1'" "CT" 0 1 131072 23 6 0.044967 "C3'" "CT" 0 1 131072 24 6 -0.040420 "H3'" "H1" 0 1 131072 25 1 0.221776 "C2'" "CT" 0 1 131072 26 6 0.199235 "H2'" "H1" 0 1 131072 27 1 0.032098 "O3'" "OS" 0 1 131072 28 8 -0.550245 "H1'" "H2" 0 1 131072 29 1 0.229057 "O2'" "OS" 0 1 131072 30 8 -0.355924 "CM2" "CT" 0 1 131072 31 6 -0.014606 "HM'1" "H1" 0 1 131072 32 1 0.075346 "HM'2" "H1" 0 1 131072 33 1 0.075346 "HM'3" "H1" 0 1 131072 34 1 0.075346 !entry.NYO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.NYO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NYO.unit.childsequence single int 2 !entry.NYO.unit.connect array int 0 28 !entry.NYO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 23 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 29 1 24 26 1 24 28 1 24 25 1 26 30 1 26 27 1 30 31 1 31 32 1 31 33 1 31 34 1 !entry.NYO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.NYO.unit.name single str "Cpptraj" !entry.NYO.unit.positions table dbl x dbl y dbl z -1.020400 -0.651200 0.353300 -0.545100 -1.945400 0.414400 -1.189600 -2.805100 0.550100 0.755400 -2.055100 0.299000 1.173100 -0.722100 0.149900 2.425400 -0.074900 -0.028500 3.599100 -0.681000 -0.088000 4.424200 -0.117300 -0.223600 3.644700 -1.686700 -0.001900 2.510700 1.250100 -0.164600 1.381400 1.948200 -0.130200 1.481700 3.019600 -0.248000 0.139800 1.492200 0.027800 0.101000 0.133900 0.177000 -0.970900 -1.695300 4.444300 -1.447800 -1.538200 3.598800 -2.619500 -0.738800 3.824300 -2.349200 0.204400 4.309000 -3.308200 -1.261900 4.495100 -3.384100 -0.401700 2.530200 -4.298800 0.122600 2.813400 -2.633900 0.478500 1.697100 -2.416400 -0.129300 0.424300 -3.763300 -1.643900 1.702000 -3.036800 -2.425800 1.929500 -3.514700 -1.193300 0.249400 -3.123600 -2.036500 -0.321800 -5.081000 -2.141800 1.959000 -2.522400 0.614200 -0.370500 -4.652100 -0.692300 -0.476400 -5.348900 0.436200 0.051500 -6.172400 0.691100 -0.616700 -4.693100 1.304000 0.128800 -5.767200 0.210600 1.032300 !entry.NYO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.NYO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "NYO" 1 35 1 "n" 0 !entry.NYO.unit.residuesPdbSequenceNumber array int 0 !entry.NYO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.NYO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OAU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.046455 "H5'" "H1" 0 1 131072 21 1 0.110164 "H5''" "H1" 0 1 131072 22 1 0.110164 "C4'" "CT" 0 1 131072 23 6 0.153665 "H4'" "H1" 0 1 131072 24 1 0.044517 "O4'" "OS" 0 1 131072 25 8 -0.547129 "C1'" "CT" 0 1 131072 26 6 -0.009111 "C3'" "CT" 0 1 131072 27 6 0.064578 "H3'" "H1" 0 1 131072 28 1 0.179971 "C2'" "CT" 0 1 131072 29 6 0.092012 "H2'" "H1" 0 1 131072 30 1 -0.003827 "O2'" "OS" 0 1 131072 31 8 -0.525254 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.718828 "H1'" "H2" 0 1 131072 34 1 0.225261 "C6'" "CT" 0 1 131072 35 6 0.128119 "H6'" "H1" 0 1 131072 36 1 0.025533 "H6''" "H1" 0 1 131072 37 1 0.025533 "C7'" "CT" 0 1 131072 38 6 0.160409 "H7'" "H1" 0 1 131072 39 1 0.035545 "O7'" "OS" 0 1 131072 40 8 -0.446851 "H7''" "H1" 0 1 131072 41 1 0.035545 "C8'" "CT" 0 1 131072 42 6 0.064593 "H8'1" "H1" 0 1 131072 43 1 0.037542 "H8'2" "H1" 0 1 131072 44 1 0.037542 "H8'3" "H1" 0 1 131072 45 1 0.037542 !entry.OAU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.OAU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OAU.unit.childsequence single int 2 !entry.OAU.unit.connect array int 16 0 !entry.OAU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 35 38 1 35 36 1 35 37 1 38 40 1 38 39 1 38 41 1 40 42 1 42 43 1 42 44 1 42 45 1 !entry.OAU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 "R" 1 "A" 45 !entry.OAU.unit.name single str "Cpptraj" !entry.OAU.unit.positions table dbl x dbl y dbl z -0.365600 1.946100 -1.836400 0.107900 2.280200 -3.087500 0.413800 1.492800 -3.766000 0.197300 3.577000 -3.483800 0.740600 3.916400 -4.867200 -0.247700 4.565200 -2.531100 -0.217700 5.857600 -2.775700 -0.558400 6.482900 -2.061100 0.121600 6.201300 -3.661300 -0.734600 4.268100 -1.338100 -0.823400 2.960700 -0.966000 -1.294000 2.741200 0.153200 1.015100 3.015500 -5.418100 1.622700 4.551200 -4.768900 -0.016600 4.459200 -5.435200 -5.403500 -0.452000 1.333700 -6.343600 -0.527700 0.182100 -5.859500 1.267700 2.294400 -3.908600 -0.283200 0.730900 -3.277800 -1.335900 0.003200 -3.871100 -1.581700 -0.879800 -3.224300 -2.227900 0.631000 -1.847000 -0.992400 -0.454000 -1.403400 -1.896800 -0.878500 -1.800600 0.033900 -1.438000 -0.451400 0.498500 -1.461200 -0.933700 -0.494000 0.669500 -1.459300 0.298800 1.207000 0.226600 0.141300 -0.117700 0.590000 1.027300 0.406600 1.299100 -0.780500 -0.328500 -0.545400 -1.555500 1.562900 0.268100 -1.336100 2.111400 0.080300 -0.088500 -2.214500 2.484300 -0.157500 -0.831100 2.802900 0.643300 -0.162700 2.273600 0.284500 -1.805800 3.630600 -1.172800 -1.014900 3.229300 -2.047400 -1.529200 4.243800 -1.600100 0.206100 4.387600 -0.731800 -1.666500 5.097300 -0.623000 0.791500 5.568300 -1.043900 1.680800 4.530200 0.260100 1.088000 5.879500 -0.331900 0.088100 !entry.OAU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OAU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OAU" 1 46 1 "n" 0 !entry.OAU.unit.residuesPdbSequenceNumber array int 0 !entry.OAU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OAU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OAV.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.026798 "C8" "C2" 0 1 131072 2 6 0.160711 "H8" "H5" 0 1 131072 3 1 0.187713 "N7" "NB" 0 1 131072 4 7 -0.617458 "C5" "CB" 0 1 131072 5 6 0.072505 "C6" "CA" 0 1 131072 6 6 0.689747 "N6" "N2" 0 1 131072 7 7 -0.912238 "H61" "H" 0 1 131072 8 1 0.416728 "H62" "H" 0 1 131072 9 1 0.416728 "N1" "NC" 0 1 131072 10 7 -0.762348 "C2" "CQ" 0 1 131072 11 6 0.571639 "H2" "H5" 0 1 131072 12 1 0.059804 "N3" "NC" 0 1 131072 13 7 -0.741649 "C4" "CB" 0 1 131072 14 6 0.380026 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CJ" 0 1 131072 19 6 -0.007267 "H5'" "H1" 0 1 131072 20 1 0.071394 "H5''" "H1" 0 1 131072 21 1 0.071394 "C4'" "CT" 0 1 131072 22 6 0.154244 "H4'" "H1" 0 1 131072 23 1 0.111351 "O4'" "OS" 0 1 131072 24 8 -0.388712 "C1'" "CT" 0 1 131072 25 6 0.040810 "C3'" "C7" 0 1 131072 26 6 0.067512 "H3'" "H1" 0 1 131072 27 1 0.093266 "C2'" "CT" 0 1 131072 28 6 -0.089938 "H2'" "HC" 0 1 131072 29 1 0.067985 "O3'" "OS" 0 1 131072 30 8 -0.445969 "H1'" "H2" 0 1 131072 31 1 0.174034 "H2''" "HC" 0 1 131072 32 1 0.067985 !entry.OAV.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C2" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.OAV.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OAV.unit.childsequence single int 2 !entry.OAV.unit.connect array int 15 30 !entry.OAV.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 29 1 28 32 1 !entry.OAV.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.OAV.unit.name single str "Cpptraj" !entry.OAV.unit.positions table dbl x dbl y dbl z 2.482500 -0.376000 -0.724200 2.718400 0.828500 -1.346900 1.911500 1.444100 -1.732100 3.985400 1.158200 -1.427800 4.629800 0.078000 -0.795000 5.978200 -0.261300 -0.505100 7.038300 0.466600 -0.814600 7.949800 0.121400 -0.554900 6.916200 1.345400 -1.298800 6.290100 -1.392900 0.130800 5.298200 -2.200200 0.487900 5.585800 -3.109600 1.001300 3.992900 -2.027600 0.290500 3.722600 -0.855600 -0.360700 -1.879200 3.268300 0.134900 -0.876800 4.160700 0.777200 -3.380600 3.094600 1.478000 -1.193700 1.811200 -0.002300 -1.871100 0.727900 -0.630200 -2.027400 0.952600 -1.686900 -2.847300 0.588200 -0.162000 -1.091500 -0.593200 -0.512900 -1.697000 -1.390000 -0.950200 0.140700 -0.495100 -1.225500 1.180400 -1.008200 -0.406900 -0.758100 -0.963000 0.945000 -1.298600 -0.330300 1.652700 0.742200 -0.703700 1.024200 0.925600 0.344600 1.265500 -1.024800 -2.335300 1.206200 1.252700 -2.092500 -0.536500 1.234700 -1.356500 1.746100 !entry.OAV.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OAV.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OAV" 1 33 1 "n" 0 !entry.OAV.unit.residuesPdbSequenceNumber array int 0 !entry.OAV.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OAV.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OFB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 -0.067746 "H5'" "H1" 0 1 131072 18 1 0.165082 "H5''" "H1" 0 1 131072 19 1 0.165082 "C4'" "CT" 0 1 131072 20 6 0.135414 "H4'" "H1" 0 1 131072 21 1 0.016175 "O4'" "OS" 0 1 131072 22 8 -0.397376 "C1'" "CT" 0 1 131072 23 6 -0.009891 "C3'" "CT" 0 1 131072 24 6 -0.039424 "H3'" "H1" 0 1 131072 25 1 0.225887 "C2'" "CT" 0 1 131072 26 6 0.202928 "H2'" "H1" 0 1 131072 27 1 0.032693 "O3'" "OS" 0 1 131072 28 8 -0.536689 "H1'" "H2" 0 1 131072 29 1 0.227127 "O2'" "OS" 0 1 131072 30 8 -0.347155 "CM2" "CT" 0 1 131072 31 6 -0.014246 "HM'1" "H1" 0 1 131072 32 1 0.076742 "HM'2" "H1" 0 1 131072 33 1 0.076742 "HM'3" "H1" 0 1 131072 34 1 0.076742 !entry.OFB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.OFB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OFB.unit.childsequence single int 2 !entry.OFB.unit.connect array int 0 28 !entry.OFB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 23 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 29 1 24 26 1 24 28 1 24 25 1 26 30 1 26 27 1 30 31 1 31 32 1 31 33 1 31 34 1 !entry.OFB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.OFB.unit.name single str "Cpptraj" !entry.OFB.unit.positions table dbl x dbl y dbl z 0.877300 0.885500 1.625800 -0.069700 0.857200 2.604300 -1.117900 0.853600 2.337100 0.280200 0.842100 3.936800 -0.768200 0.821500 4.993300 1.626700 0.843700 4.323300 2.012000 0.828600 5.491000 2.562500 0.860600 3.321200 3.529000 0.860200 3.594400 2.291600 0.879600 1.976600 3.242100 0.894800 1.198000 -0.655000 -0.074100 5.605800 -1.765500 0.822200 4.551700 -0.664900 1.701100 5.630300 -4.267500 0.576200 1.366600 -3.326900 0.435800 1.115700 -3.119400 0.782900 -0.263200 -3.396900 1.826400 -0.440200 -3.752800 0.164100 -0.906400 -1.661600 0.598200 -0.721300 -1.609300 0.822900 -1.787300 -0.787600 1.487900 -0.038900 0.485200 0.867100 0.151200 -1.113900 -0.813500 -0.475400 -1.446100 -1.123600 0.518000 0.403500 -0.571300 -0.392800 0.819000 -1.259100 0.346600 -1.521800 -1.785700 -1.444200 1.242300 1.401500 -0.429200 1.162100 -0.739700 -1.603600 0.788100 0.015800 -2.754800 1.507700 -0.171600 -3.552900 0.782300 1.085600 -2.544400 -0.195700 -0.288300 -3.112300 !entry.OFB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OFB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OFB" 1 35 1 "n" 0 !entry.OFB.unit.residuesPdbSequenceNumber array int 0 !entry.OFB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OFB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OFO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "HO5'" "HO" 0 1 131072 12 1 0.437230 "O5'" "OH" 0 1 131072 13 8 -0.640780 "C5'" "CI" 0 1 131072 14 6 -0.069762 "H5'" "H1" 0 1 131072 15 1 0.161542 "H5''" "H1" 0 1 131072 16 1 0.161542 "C4'" "CT" 0 1 131072 17 6 0.132510 "H4'" "H1" 0 1 131072 18 1 0.015829 "O4'" "OS" 0 1 131072 19 8 -0.409204 "C1'" "CT" 0 1 131072 20 6 0.076669 "C3'" "CT" 0 1 131072 21 6 -0.040597 "H3'" "H1" 0 1 131072 22 1 0.221043 "C2'" "CT" 0 1 131072 23 6 0.198576 "H2'" "H1" 0 1 131072 24 1 0.031991 "O3'" "OS" 0 1 131072 25 8 -0.552663 "H1'" "H2" 0 1 131072 26 1 0.207483 "O2'" "OS" 0 1 131072 27 8 -0.357488 "CM2" "CT" 0 1 131072 28 6 -0.014670 "HM'1" "H1" 0 1 131072 29 1 0.075096 "HM'2" "H1" 0 1 131072 30 1 0.075096 "HM'3" "H1" 0 1 131072 31 1 0.075096 !entry.OFO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.OFO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OFO.unit.childsequence single int 2 !entry.OFO.unit.connect array int 0 25 !entry.OFO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 20 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 13 14 1 14 17 1 14 15 1 14 16 1 17 19 1 17 21 1 17 18 1 19 20 1 20 23 1 20 26 1 21 23 1 21 25 1 21 22 1 23 27 1 23 24 1 27 28 1 28 29 1 28 30 1 28 31 1 !entry.OFO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.OFO.unit.name single str "Cpptraj" !entry.OFO.unit.positions table dbl x dbl y dbl z 1.528600 1.694000 -0.993000 1.970900 2.713200 -1.814100 1.321400 3.092300 -2.597200 3.210400 3.251500 -1.659300 3.542900 4.044800 -2.314500 4.113000 2.795500 -0.626300 5.247600 3.224800 -0.428000 3.598300 1.804900 0.175300 4.187100 1.475600 0.919000 2.344400 1.235500 0.060300 2.020300 0.377200 0.882900 -1.638600 -1.184200 2.578400 -1.359100 -0.907000 1.677100 -2.278400 0.055000 1.139200 -2.376000 0.909700 1.815800 -3.272800 -0.392100 1.040800 -1.859200 0.591400 -0.243300 -2.699500 1.168200 -0.636200 -0.741800 1.473200 -0.131800 0.148300 1.151900 -1.191900 -1.501800 -0.523600 -1.256400 -1.743000 -1.506600 -0.842400 0.027000 -0.370300 -1.338700 0.422000 -0.841800 -0.439900 -2.194500 -0.289900 -2.487500 -0.265700 1.581500 -2.106400 0.689200 -1.009800 -2.441900 0.688100 -0.351500 -3.706500 1.179900 -0.993100 -4.439100 1.243400 0.585200 -3.656500 -0.325000 -0.157900 -4.056400 !entry.OFO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OFO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OFO" 1 32 1 "n" 0 !entry.OFO.unit.residuesPdbSequenceNumber array int 0 !entry.OFO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OFO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OGB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.065611 "H5'" "H1" 0 1 131072 20 1 0.132681 "H5''" "H1" 0 1 131072 21 1 0.132681 "C4'" "CT" 0 1 131072 22 6 0.201516 "H4'" "H1" 0 1 131072 23 1 0.042587 "O4'" "OS" 0 1 131072 24 8 -0.485869 "C1'" "CT" 0 1 131072 25 6 0.042898 "C3'" "CT" 0 1 131072 26 6 0.104613 "H3'" "H1" 0 1 131072 27 1 0.189328 "C2'" "CT" 0 1 131072 28 6 0.030177 "H2'" "H1" 0 1 131072 29 1 0.072083 "F2'" "F" 0 1 131072 30 9 -0.241281 "O3'" "OS" 0 1 131072 31 8 -0.386230 "H1'" "H2" 0 1 131072 32 1 0.218519 !entry.OGB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.OGB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OGB.unit.childsequence single int 2 !entry.OGB.unit.connect array int 15 31 !entry.OGB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 !entry.OGB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.OGB.unit.name single str "Cpptraj" !entry.OGB.unit.positions table dbl x dbl y dbl z 0.019000 -2.013400 0.205400 0.460500 -2.129900 1.507700 0.394200 -1.323700 2.227800 0.969400 -3.298500 1.809400 0.855000 -4.013400 0.605700 1.188800 -5.328300 0.183500 1.756400 -6.253700 0.938700 1.953900 -7.153500 0.528800 2.003400 -6.033000 1.893100 0.931900 -5.747500 -1.057300 0.349300 -4.891600 -1.889000 0.149000 -5.260900 -2.886600 -0.022700 -3.636000 -1.646200 0.271900 -3.243800 -0.369600 4.520900 0.181500 0.077000 4.949900 -1.130800 1.553100 5.018500 -0.447900 -1.175900 2.906200 0.257100 -0.031300 2.259500 1.113800 -0.972300 2.590700 0.870500 -1.984200 2.524300 2.154100 -0.769700 0.728300 0.985000 -0.926000 0.303000 1.744300 -1.585900 0.300100 -0.287100 -1.408800 -0.629100 -0.864800 -0.492700 0.138600 1.188200 0.478200 0.845300 0.824500 1.226300 -1.087600 0.269800 0.435700 -1.353400 -0.093000 1.429600 -2.182700 0.900000 -0.137400 -0.203800 2.546100 0.739800 -1.498900 -1.254900 -1.032500 !entry.OGB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OGB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OGB" 1 33 1 "n" 0 !entry.OGB.unit.residuesPdbSequenceNumber array int 0 !entry.OGB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OGB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OGE.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.894036 "OP1" "O2" 0 1 131072 14 8 -0.658772 "S2" "S" 0 1 131072 15 16 -0.710061 "O5'" "OS" 0 1 131072 16 8 -0.408403 "C5'" "CI" 0 1 131072 17 6 0.054022 "H5'" "H1" 0 1 131072 18 1 0.065737 "H5''" "H1" 0 1 131072 19 1 0.065737 "C4'" "CT" 0 1 131072 20 6 0.103107 "H4'" "H1" 0 1 131072 21 1 0.113659 "O4'" "OS" 0 1 131072 22 8 -0.366105 "C1'" "CT" 0 1 131072 23 6 0.006390 "C3'" "CT" 0 1 131072 24 6 0.195758 "H3'" "H1" 0 1 131072 25 1 0.059540 "C2'" "CT" 0 1 131072 26 6 0.064865 "H2'" "H1" 0 1 131072 27 1 0.094103 "O2'" "OH" 0 1 131072 28 8 -0.633460 "O3'" "OS" 0 1 131072 29 8 -0.436961 "H1'" "H2" 0 1 131072 30 1 0.196435 "HO2'" "HO" 0 1 131072 31 1 0.405263 !entry.OGE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.OGE.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OGE.unit.childsequence single int 2 !entry.OGE.unit.connect array int 13 29 !entry.OGE.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 31 1 !entry.OGE.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.OGE.unit.name single str "Cpptraj" !entry.OGE.unit.positions table dbl x dbl y dbl z -2.150300 -0.556300 -1.774200 -1.483300 -1.733600 -2.029800 -0.399900 -1.755300 -2.011300 -2.176000 -2.868400 -2.302100 -1.646500 -3.789100 -2.496400 -3.594200 -2.781500 -2.320900 -4.321600 -3.836000 -2.575900 -5.323500 -3.728900 -2.582800 -3.874800 -4.720100 -2.760500 -4.257800 -1.663700 -2.106000 -3.555000 -0.532400 -1.838600 -4.197500 0.507800 -1.670800 2.777500 -2.644400 -0.368700 3.588000 -2.371500 0.849100 4.030600 -2.378700 -1.933300 1.632500 -1.504600 -0.458900 1.953900 -0.119000 -0.449700 2.585100 0.121600 -1.306300 2.504600 0.120300 0.461500 0.699600 0.766400 -0.503200 1.012100 1.808800 -0.419700 -0.021300 0.614600 -1.724500 -1.425400 0.719800 -1.468100 -0.301600 0.485800 0.619500 -0.438600 -0.591100 0.736400 -1.575300 1.093900 0.018600 -2.461000 0.634700 0.464900 -1.633100 2.519300 0.132400 0.053200 1.070600 1.869400 -1.856100 1.518900 -2.078500 -1.591800 2.762200 1.079000 !entry.OGE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OGE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OGE" 1 32 1 "n" 0 !entry.OGE.unit.residuesPdbSequenceNumber array int 0 !entry.OGE.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OGE.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OQO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CJ" 0 1 131072 20 6 -0.007226 "H5'" "H1" 0 1 131072 21 1 0.071839 "H5''" "H1" 0 1 131072 22 1 0.071839 "C4'" "CT" 0 1 131072 23 6 0.155207 "H4'" "H1" 0 1 131072 24 1 0.112046 "O4'" "OS" 0 1 131072 25 8 -0.386531 "C1'" "CT" 0 1 131072 26 6 -0.009518 "C3'" "C7" 0 1 131072 27 6 0.067933 "H3'" "H1" 0 1 131072 28 1 0.093848 "C2'" "CT" 0 1 131072 29 6 -0.089433 "H2'" "HC" 0 1 131072 30 1 0.068409 "O3'" "OS" 0 1 131072 31 8 -0.443880 "H1'" "H2" 0 1 131072 32 1 0.215148 "H2''" "HC" 0 1 131072 33 1 0.068409 !entry.OQO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.OQO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OQO.unit.childsequence single int 2 !entry.OQO.unit.connect array int 16 31 !entry.OQO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 30 1 29 33 1 !entry.OQO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.OQO.unit.name single str "Cpptraj" !entry.OQO.unit.positions table dbl x dbl y dbl z 2.498300 -0.885300 -1.104700 2.524300 0.390300 -1.622100 1.620600 0.986900 -1.582100 3.651800 0.890000 -2.192200 3.650800 2.301200 -2.767000 4.797400 0.010200 -2.210600 5.955300 0.356000 -2.730700 6.707900 -0.315300 -2.699500 6.077300 1.269500 -3.140800 4.794800 -1.214800 -1.706600 3.651500 -1.686400 -1.139400 3.677100 -2.819500 -0.652700 2.677400 2.777700 -2.640000 3.889800 2.264100 -3.830900 4.406800 2.903700 -2.261100 -1.452100 2.929900 -1.056100 -2.628800 3.400600 0.519200 -0.295200 3.862000 -0.980500 -0.874400 1.445800 -0.788200 -1.701300 0.293600 -0.907100 -1.994100 0.157000 -1.949700 -2.606900 0.432900 -0.313600 -1.000700 -0.985700 -0.414700 -1.707800 -1.814200 -0.491600 0.137600 -1.257300 -1.232100 1.283600 -1.389700 -0.403400 -0.515100 -0.874700 1.042700 -0.997000 -0.042100 1.560500 0.979500 -0.621800 0.885000 1.161800 0.446500 0.764900 -0.728600 -2.087300 1.754700 1.404800 -2.447400 -0.145100 1.551300 -1.010500 1.728800 !entry.OQO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OQO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OQO" 1 34 1 "n" 0 !entry.OQO.unit.residuesPdbSequenceNumber array int 0 !entry.OQO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OQO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OQT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 0.053838 "H5'" "H1" 0 1 131072 21 1 0.065513 "H5''" "H1" 0 1 131072 22 1 0.065513 "C4'" "CT" 0 1 131072 23 6 0.102756 "H4'" "H1" 0 1 131072 24 1 0.113273 "O4'" "OS" 0 1 131072 25 8 -0.367273 "C1'" "CT" 0 1 131072 26 6 0.018429 "C3'" "CT" 0 1 131072 27 6 0.195091 "H3'" "H1" 0 1 131072 28 1 0.059338 "C2'" "CT" 0 1 131072 29 6 0.064645 "H2'" "H1" 0 1 131072 30 1 0.093783 "O2'" "OH" 0 1 131072 31 8 -0.635482 "O3'" "OS" 0 1 131072 32 8 -0.438764 "H1'" "H2" 0 1 131072 33 1 0.193548 "HO2'" "HO" 0 1 131072 34 1 0.403884 !entry.OQT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.OQT.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OQT.unit.childsequence single int 2 !entry.OQT.unit.connect array int 16 32 !entry.OQT.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 34 1 !entry.OQT.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.OQT.unit.name single str "Cpptraj" !entry.OQT.unit.positions table dbl x dbl y dbl z -1.964600 -0.799800 -0.957400 -1.404100 -2.047400 -1.106000 -0.362700 -2.186700 -1.371700 -2.232500 -3.040300 -0.899900 -3.444600 -2.403100 -0.595600 -4.749600 -2.930300 -0.273200 -5.114300 -4.104900 -0.173800 -5.699700 -1.950300 -0.046000 -6.619700 -2.253200 0.213800 -5.438900 -0.619600 -0.120900 -6.427800 0.205000 0.115900 -7.376500 -0.082900 -0.071000 -6.202300 1.188900 0.126200 -4.251300 -0.088400 -0.405900 -3.286300 -1.032200 -0.635100 2.993200 -2.577800 -0.132800 2.086700 -4.265900 0.510200 3.452600 -2.876300 -1.516100 1.847400 -1.446300 -0.243600 2.166900 -0.114300 -0.620200 2.624500 -0.110400 -1.611200 2.882200 0.302300 0.091600 0.924900 0.789400 -0.649800 1.247400 1.807900 -0.873900 -0.008000 0.390700 -1.653100 -1.336200 0.535800 -1.145200 0.154700 0.824000 0.674400 0.071600 -0.184400 1.084600 -1.226500 1.286100 0.192200 -2.002300 0.970600 0.894400 -1.305100 2.694500 -0.052900 0.721200 1.698200 1.646400 -1.955800 1.113000 -1.835700 -1.097500 3.170300 0.775900 !entry.OQT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OQT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OQT" 1 35 1 "n" 0 !entry.OQT.unit.residuesPdbSequenceNumber array int 0 !entry.OQT.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OQT.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ORI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.041382 "H5'" "H1" 0 1 131072 20 1 0.122255 "H5''" "H1" 0 1 131072 21 1 0.122255 "C4'" "CT" 0 1 131072 22 6 0.170529 "H4'" "H1" 0 1 131072 23 1 0.049403 "O4'" "OS" 0 1 131072 24 8 -0.487375 "C1'" "CT" 0 1 131072 25 6 0.074614 "C3'" "CT" 0 1 131072 26 6 0.071665 "H3'" "H1" 0 1 131072 27 1 0.199723 "C2'" "CT" 0 1 131072 28 6 0.102110 "H2'" "H1" 0 1 131072 29 1 -0.003409 "O2'" "OS" 0 1 131072 30 8 -0.467889 "O3'" "OS" 0 1 131072 31 8 -0.378494 "H1'" "H2" 0 1 131072 32 1 0.199710 "C6'" "CT" 0 1 131072 33 6 0.142180 "H6'" "H1" 0 1 131072 34 1 0.028336 "H6''" "H1" 0 1 131072 35 1 0.028336 "C7'" "CT" 0 1 131072 36 6 0.178014 "H7'" "H1" 0 1 131072 37 1 0.039446 "O7'" "OS" 0 1 131072 38 8 -0.398049 "H7''" "H1" 0 1 131072 39 1 0.039446 "C8'" "CT" 0 1 131072 40 6 0.071682 "H8'1" "H1" 0 1 131072 41 1 0.041662 "H8'2" "H1" 0 1 131072 42 1 0.041662 "H8'3" "H1" 0 1 131072 43 1 0.041662 !entry.ORI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.ORI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ORI.unit.childsequence single int 2 !entry.ORI.unit.connect array int 15 31 !entry.ORI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 33 36 1 33 34 1 33 35 1 36 38 1 36 37 1 36 39 1 38 40 1 40 41 1 40 42 1 40 43 1 !entry.ORI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 !entry.ORI.unit.name single str "Cpptraj" !entry.ORI.unit.positions table dbl x dbl y dbl z -0.887700 6.081400 -2.943800 -0.757000 4.874700 -2.731200 -1.123500 4.377300 -1.500900 -1.046300 3.060100 -1.103400 -1.418000 2.778200 0.037400 -0.520600 2.144300 -2.036600 -0.155900 2.565300 -3.302900 -0.252700 3.872500 -3.669800 0.166900 4.285500 -5.072400 -1.486100 5.032300 -0.831800 0.214300 1.839500 -4.018200 -0.682000 4.739600 -5.585000 0.965900 5.025200 -5.007800 0.517800 3.429900 -5.650400 -5.156500 -0.323400 1.278400 -6.430700 -1.005100 -0.136500 -5.060600 -1.412100 2.288600 -3.695300 -0.172700 0.591100 -3.046900 -1.267600 -0.054800 -3.656100 -1.623600 -0.887100 -2.926400 -2.089800 0.653100 -1.658400 -0.894300 -0.597900 -1.190100 -1.791700 -1.009700 -1.728700 0.095300 -1.614800 -0.434400 0.687400 -1.707800 -0.725700 -0.294700 0.454900 -1.269900 0.492800 0.976200 0.356000 0.360800 -0.423400 0.746800 1.268800 0.040200 1.415100 -0.521900 -0.799100 -0.246200 -1.253900 1.393600 0.102200 0.188900 -2.519200 2.529100 -0.471300 0.089600 2.214200 -0.715300 1.104400 2.954300 0.533500 0.081300 3.602700 -1.479800 -0.349100 3.116200 -2.443800 -0.502400 4.629400 -1.657300 0.627900 4.035000 -1.163000 -1.299900 5.519000 -0.551900 0.729600 6.301800 -0.787100 1.451600 4.990100 0.338600 1.071300 5.984400 -0.350300 -0.236700 !entry.ORI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ORI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ORI" 1 44 1 "n" 0 !entry.ORI.unit.residuesPdbSequenceNumber array int 0 !entry.ORI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ORI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OSG.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 0.056448 "H5'" "H1" 0 1 131072 20 1 0.068689 "H5''" "H1" 0 1 131072 21 1 0.068689 "C4'" "CT" 0 1 131072 22 6 0.107738 "H4'" "H1" 0 1 131072 23 1 0.118764 "O4'" "OS" 0 1 131072 24 8 -0.350677 "C1'" "CT" 0 1 131072 25 6 -0.011672 "C3'" "CT" 0 1 131072 26 6 0.204550 "H3'" "H1" 0 1 131072 27 1 0.062215 "C2'" "CT" 0 1 131072 28 6 0.067779 "H2'" "H1" 0 1 131072 29 1 0.098330 "O2'" "OH" 0 1 131072 30 8 -0.606766 "O3'" "OS" 0 1 131072 31 8 -0.517120 "H1'" "H2" 0 1 131072 32 1 0.197658 "HO2'" "HO" 0 1 131072 33 1 0.423465 !entry.OSG.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.OSG.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OSG.unit.childsequence single int 2 !entry.OSG.unit.connect array int 15 31 !entry.OSG.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 !entry.OSG.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.OSG.unit.name single str "Cpptraj" !entry.OSG.unit.positions table dbl x dbl y dbl z -1.520800 -1.600500 1.172600 -0.451000 -2.110600 1.844400 0.552200 -1.879700 1.512700 -0.618700 -2.927700 2.940700 0.562500 -3.481900 3.657200 -1.900800 -3.251600 3.402500 -2.125900 -3.972700 4.372900 -2.962500 -2.718600 2.717900 -3.883400 -2.946800 3.047400 -2.875400 -1.900600 1.619800 -3.924200 -1.503000 1.116900 0.534000 -3.176800 4.704200 1.491400 -3.122800 3.212200 0.545000 -4.571500 3.605600 4.112100 -1.330400 0.649600 4.440200 -2.313400 -0.422300 4.166000 -1.810700 2.059700 2.583900 -0.868400 0.400300 2.195300 -0.208900 -0.799900 2.389600 -0.854800 -1.658300 2.777800 0.706900 -0.919600 0.702900 0.159800 -0.795100 0.470800 0.698000 -1.716000 -0.127100 -0.996700 -0.722700 -1.326100 -0.669800 -0.020500 0.293900 1.041900 0.389000 0.733100 0.652500 1.309600 -1.222200 0.800200 0.415900 -1.615800 0.945500 1.425600 -1.935100 1.601700 -0.529900 0.634700 2.420300 0.233200 -2.177400 -0.758400 -0.701900 -1.731000 2.545000 -0.362700 !entry.OSG.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OSG.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OSG" 1 34 1 "n" 0 !entry.OSG.unit.residuesPdbSequenceNumber array int 0 !entry.OSG.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OSG.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OUC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.063787 "H5'" "H1" 0 1 131072 20 1 0.135767 "H5''" "H1" 0 1 131072 21 1 0.135767 "C4'" "CT" 0 1 131072 22 6 0.206204 "H4'" "H1" 0 1 131072 23 1 0.043578 "O4'" "OS" 0 1 131072 24 8 -0.472363 "C1'" "CT" 0 1 131072 25 6 -0.010461 "C3'" "CT" 0 1 131072 26 6 0.107047 "H3'" "H1" 0 1 131072 27 1 0.193733 "C2'" "CT" 0 1 131072 28 6 0.030879 "H2'" "H1" 0 1 131072 29 1 0.073760 "F2'" "F" 0 1 131072 30 9 -0.234574 "O3'" "OS" 0 1 131072 31 8 -0.375143 "H1'" "H2" 0 1 131072 32 1 0.217684 !entry.OUC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.OUC.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OUC.unit.childsequence single int 2 !entry.OUC.unit.connect array int 15 31 !entry.OUC.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 !entry.OUC.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.OUC.unit.name single str "Cpptraj" !entry.OUC.unit.positions table dbl x dbl y dbl z 0.352900 -2.121700 0.477300 1.521400 -1.916600 1.146800 2.172300 -1.103700 0.852400 1.899900 -2.732900 2.190000 3.184600 -2.499000 2.904800 1.085000 -3.797100 2.597600 1.358200 -4.565200 3.518400 -0.091700 -3.977700 1.916900 -0.679700 -4.737900 2.208400 -0.534900 -3.208800 0.870400 -1.616500 -3.498200 0.362800 3.836200 -3.365100 2.780900 2.992000 -2.350500 3.968300 3.692700 -1.616600 2.513800 4.607300 1.634300 -0.011200 5.009600 1.195400 1.351800 4.521700 3.652000 0.074600 3.094100 1.110000 -0.238600 2.386000 1.357400 -1.452900 2.934500 0.942000 -2.300800 2.276900 2.433100 -1.607600 0.987200 0.725600 -1.429400 0.462100 0.977800 -2.353200 1.080000 -0.689500 -1.330800 -0.070500 -1.190800 -0.653800 0.138000 1.178100 -0.237900 0.760300 1.209900 0.658700 -0.856400 0.018900 -0.126000 -1.167200 -0.126100 0.910300 -1.968700 0.210600 -0.931400 -0.495100 2.435600 -0.456600 -0.710200 -1.727600 -1.363500 !entry.OUC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OUC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OUC" 1 33 1 "n" 0 !entry.OUC.unit.residuesPdbSequenceNumber array int 0 !entry.OUC.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OUC.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OVZ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 1.166744 "OP1" "O2" 0 1 131072 13 8 -0.775638 "OP2" "O2" 0 1 131072 14 8 -0.775638 "O5'" "OS" 0 1 131072 15 8 -0.498667 "C5'" "CI" 0 1 131072 16 6 -0.075474 "H5'" "H1" 0 1 131072 17 1 0.115989 "H5''" "H1" 0 1 131072 18 1 0.115989 "C4'" "CT" 0 1 131072 19 6 0.176164 "H4'" "H1" 0 1 131072 20 1 0.037229 "O4'" "OS" 0 1 131072 21 8 -0.558905 "C1'" "CT" 0 1 131072 22 6 0.064152 "C3'" "CT" 0 1 131072 23 6 0.091452 "H3'" "H1" 0 1 131072 24 1 0.165510 "C2'" "CT" 0 1 131072 25 6 0.026380 "H2'" "H1" 0 1 131072 26 1 0.063015 "F2'" "F" 0 1 131072 27 9 -0.277550 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.590878 "H1'" "H2" 0 1 131072 30 1 0.173611 !entry.OVZ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.OVZ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OVZ.unit.childsequence single int 2 !entry.OVZ.unit.connect array int 12 0 !entry.OVZ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 15 1 12 13 1 12 14 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 30 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 28 29 1 !entry.OVZ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.OVZ.unit.name single str "Cpptraj" !entry.OVZ.unit.positions table dbl x dbl y dbl z 0.205100 -2.286500 0.056500 1.435900 -2.381500 0.675100 2.178700 -1.611200 0.496500 1.726900 -3.428900 1.493000 2.696200 -3.492000 1.966800 0.766300 -4.479500 1.751800 0.954200 -5.456600 2.473800 -0.440300 -4.315400 1.111400 -1.136600 -5.021500 1.269400 -0.775700 -3.265700 0.278300 -1.901500 -3.232800 -0.225400 4.729500 1.196900 0.564500 5.550700 0.803700 -0.616900 5.041800 0.541500 1.867100 3.192900 0.799400 0.218300 2.489900 1.382100 -0.883100 3.015300 1.166900 -1.816200 2.450200 2.467200 -0.761900 1.046500 0.863700 -1.014500 0.547500 1.438200 -1.798800 1.004900 -0.511100 -1.388100 -0.153400 -1.116300 -0.804100 0.224400 1.002200 0.273100 0.837000 0.693400 1.124900 -0.873600 -0.037700 0.023800 -1.249300 -0.441300 0.966200 -1.924400 0.482700 -0.718900 -0.280300 2.334600 0.443400 -0.815200 2.431300 1.275000 -0.827700 -1.459400 -1.594700 !entry.OVZ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OVZ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OVZ" 1 31 1 "n" 0 !entry.OVZ.unit.residuesPdbSequenceNumber array int 0 !entry.OVZ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OVZ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.OWT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.073240 "H5'" "H1" 0 1 131072 20 1 0.155435 "H5''" "H1" 0 1 131072 21 1 0.155435 "C4'" "CT" 0 1 131072 22 6 0.127501 "H4'" "H1" 0 1 131072 23 1 0.015230 "O4'" "OS" 0 1 131072 24 8 -0.429606 "C1'" "CT" 0 1 131072 25 6 -0.010693 "C3'" "CT" 0 1 131072 26 6 -0.042621 "H3'" "H1" 0 1 131072 27 1 0.212687 "C2'" "CT" 0 1 131072 28 6 0.191069 "H2'" "H1" 0 1 131072 29 1 0.030782 "O3'" "OS" 0 1 131072 30 8 -0.383802 "H1'" "H2" 0 1 131072 31 1 0.213854 "O2'" "OS" 0 1 131072 32 8 -0.375312 "CM2" "CT" 0 1 131072 33 6 -0.015401 "HM'1" "H1" 0 1 131072 34 1 0.072258 "HM'2" "H1" 0 1 131072 35 1 0.072258 "HM'3" "H1" 0 1 131072 36 1 0.072258 !entry.OWT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.OWT.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OWT.unit.childsequence single int 2 !entry.OWT.unit.connect array int 15 30 !entry.OWT.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 32 1 28 29 1 32 33 1 33 34 1 33 35 1 33 36 1 !entry.OWT.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 !entry.OWT.unit.name single str "Cpptraj" !entry.OWT.unit.positions table dbl x dbl y dbl z 0.891400 0.871200 1.606300 -0.069400 0.788800 2.567900 -1.111900 0.758900 2.282600 0.258800 0.751900 3.905200 -0.806200 0.671500 4.942200 1.597900 0.790200 4.314400 1.964600 0.762300 5.487900 2.548800 0.861300 3.328900 3.510200 0.886700 3.618500 2.299500 0.902300 1.980300 3.262500 0.967500 1.219400 -0.632300 -0.194400 5.582600 -1.790300 0.574600 4.481900 -0.789900 1.573600 5.555200 -4.687400 0.450100 1.748600 -5.868700 -0.943500 0.883200 -4.489500 -0.008900 3.149400 -3.243900 0.362700 1.022300 -3.065200 0.729600 -0.345300 -3.370400 1.766500 -0.502300 -3.681500 0.092500 -0.983900 -1.603000 0.587200 -0.790400 -1.539000 0.838200 -1.849600 -0.761300 1.474400 -0.067600 0.521200 0.875100 0.126600 -1.032200 -0.816400 -0.566700 -1.383700 -1.173400 0.402600 0.476800 -0.553300 -0.447800 0.887900 -1.249400 0.286100 -1.392100 -1.755100 -1.576100 1.274300 1.436500 -0.432000 1.259200 -0.687600 -1.647900 0.900800 0.096200 -2.785300 1.636800 -0.063300 -3.574400 0.882000 1.159700 -2.545300 -0.073800 -0.205100 -3.169500 !entry.OWT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.OWT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "OWT" 1 37 1 "n" 0 !entry.OWT.unit.residuesPdbSequenceNumber array int 0 !entry.OWT.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.OWT.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.POX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.041271 "H5'" "H1" 0 1 131072 20 1 0.122518 "H5''" "H1" 0 1 131072 21 1 0.122518 "C4'" "CT" 0 1 131072 22 6 0.170896 "H4'" "H1" 0 1 131072 23 1 0.049509 "O4'" "OS" 0 1 131072 24 8 -0.486074 "C1'" "CT" 0 1 131072 25 6 0.043711 "C3'" "CT" 0 1 131072 26 6 0.071819 "H3'" "H1" 0 1 131072 27 1 0.200153 "C2'" "CT" 0 1 131072 28 6 0.102330 "H2'" "H1" 0 1 131072 29 1 -0.003400 "O2'" "OS" 0 1 131072 30 8 -0.466640 "O3'" "OS" 0 1 131072 31 8 -0.377483 "H1'" "H2" 0 1 131072 32 1 0.222661 "C6'" "CT" 0 1 131072 33 6 0.142486 "H6'" "H1" 0 1 131072 34 1 0.028397 "H6''" "H1" 0 1 131072 35 1 0.028397 "C7'" "CT" 0 1 131072 36 6 0.178397 "H7'" "H1" 0 1 131072 37 1 0.039531 "O7'" "OS" 0 1 131072 38 8 -0.396986 "H7''" "H1" 0 1 131072 39 1 0.039531 "C8'" "CT" 0 1 131072 40 6 0.071836 "H8'1" "H1" 0 1 131072 41 1 0.041752 "H8'2" "H1" 0 1 131072 42 1 0.041752 "H8'3" "H1" 0 1 131072 43 1 0.041752 !entry.POX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.POX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.POX.unit.childsequence single int 2 !entry.POX.unit.connect array int 15 31 !entry.POX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 33 36 1 33 34 1 33 35 1 36 38 1 36 37 1 36 39 1 38 40 1 40 41 1 40 42 1 40 43 1 !entry.POX.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 !entry.POX.unit.name single str "Cpptraj" !entry.POX.unit.positions table dbl x dbl y dbl z -0.362800 2.210400 -1.600000 -1.628300 2.741200 -1.711100 -2.509300 2.118900 -1.818800 -1.674900 4.050600 -1.664900 -0.321700 4.410200 -1.538100 0.388700 5.637500 -1.447300 -0.158100 6.841300 -1.454300 0.448600 7.644200 -1.389300 -1.161400 6.931800 -1.531100 1.719600 5.665500 -1.350600 2.363000 4.503600 -1.344600 3.441400 4.558100 -1.268400 1.844700 3.279200 -1.420900 0.481700 3.297900 -1.510300 -5.080800 0.384400 0.131300 -6.087300 -0.351300 -1.460600 -5.364200 -0.551500 1.253000 -3.497300 0.274800 -0.200800 -2.879200 -0.971200 -0.520800 -3.329900 -1.391000 -1.421500 -3.034000 -1.677200 0.297200 -1.367900 -0.831500 -0.756400 -0.946500 -1.827000 -0.911900 -1.084500 -0.044600 -1.909900 0.052900 0.782500 -1.643700 -0.629000 -0.173400 0.411300 -1.207700 0.686800 0.751800 0.637700 0.337400 -0.290900 1.069400 1.183900 0.247000 1.621500 -0.667900 -0.550500 -0.389900 -1.057600 1.502500 0.818200 0.665300 -2.416700 2.611500 -0.758300 0.471800 2.144700 -0.986900 1.430200 3.138100 0.194100 0.551000 3.621400 -1.868500 0.139300 3.061700 -2.778100 -0.082200 4.509600 -2.152500 1.221300 4.187500 -1.593000 -0.752200 5.490900 -1.144900 1.434900 6.161500 -1.461200 2.234700 5.021600 -0.205300 1.729100 6.078000 -0.989900 0.528000 !entry.POX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.POX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "POX" 1 44 1 "n" 0 !entry.POX.unit.residuesPdbSequenceNumber array int 0 !entry.POX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.POX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.PRV.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.893844 "S1" "S" 0 1 131072 13 16 -0.709805 "OP2" "O2" 0 1 131072 14 8 -0.658489 "O5'" "OS" 0 1 131072 15 8 -0.408750 "C5'" "CI" 0 1 131072 16 6 -0.078136 "H5'" "H1" 0 1 131072 17 1 0.111482 "H5''" "H1" 0 1 131072 18 1 0.111482 "C4'" "CT" 0 1 131072 19 6 0.169320 "H4'" "H1" 0 1 131072 20 1 0.035783 "O4'" "OS" 0 1 131072 21 8 -0.578623 "C1'" "CT" 0 1 131072 22 6 0.061660 "C3'" "CT" 0 1 131072 23 6 0.087899 "H3'" "H1" 0 1 131072 24 1 0.159079 "C2'" "CT" 0 1 131072 25 6 0.025356 "H2'" "H1" 0 1 131072 26 1 0.060567 "F2'" "F" 0 1 131072 27 9 -0.287343 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.663048 "H1'" "H2" 0 1 131072 30 1 0.166866 !entry.PRV.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.PRV.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PRV.unit.childsequence single int 2 !entry.PRV.unit.connect array int 12 0 !entry.PRV.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 30 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 28 29 1 !entry.PRV.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.PRV.unit.name single str "Cpptraj" !entry.PRV.unit.positions table dbl x dbl y dbl z 0.215200 -2.270200 0.039000 1.442600 -2.366200 0.664500 2.187200 -1.597400 0.489800 1.728200 -3.412600 1.485300 2.694800 -3.475100 1.964600 0.765600 -4.462300 1.739600 0.948300 -5.438600 2.464100 -0.436700 -4.298800 1.091000 -1.134000 -5.004800 1.245000 -0.766600 -3.250100 0.254300 -1.888600 -3.219300 -0.257900 4.691900 1.176400 0.675800 5.184900 0.050900 2.281100 5.562200 0.693800 -0.430900 3.163800 0.797600 0.291700 2.493800 1.404900 -0.812000 3.044700 1.207600 -1.733700 2.453300 2.486300 -0.665700 1.054900 0.888500 -0.987900 0.576500 1.476400 -1.775100 1.024400 -0.479900 -1.387300 -0.137800 -1.101300 -0.826500 0.199100 1.008000 0.280400 0.790000 0.690000 1.144300 -0.887600 -0.033200 -0.010800 -1.288700 -0.448000 0.916100 -1.919100 0.490600 -0.778300 -0.312900 2.340400 0.450800 -0.866600 2.446700 1.277900 -0.792600 -1.451100 -1.630400 !entry.PRV.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.PRV.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "PRV" 1 31 1 "n" 0 !entry.PRV.unit.residuesPdbSequenceNumber array int 0 !entry.PRV.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PRV.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.PUH.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 0.053317 "H5'" "H1" 0 1 131072 20 1 0.064879 "H5''" "H1" 0 1 131072 21 1 0.064879 "C4'" "CT" 0 1 131072 22 6 0.101761 "H4'" "H1" 0 1 131072 23 1 0.112176 "O4'" "OS" 0 1 131072 24 8 -0.370588 "C1'" "CT" 0 1 131072 25 6 0.064401 "C3'" "CT" 0 1 131072 26 6 0.193203 "H3'" "H1" 0 1 131072 27 1 0.058763 "C2'" "CT" 0 1 131072 28 6 0.064019 "H2'" "H1" 0 1 131072 29 1 0.092875 "O2'" "OH" 0 1 131072 30 8 -0.641217 "O3'" "OS" 0 1 131072 31 8 -0.442724 "H1'" "H2" 0 1 131072 32 1 0.172373 "HO2'" "HO" 0 1 131072 33 1 0.399973 !entry.PUH.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.PUH.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PUH.unit.childsequence single int 2 !entry.PUH.unit.connect array int 15 31 !entry.PUH.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 !entry.PUH.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.PUH.unit.name single str "Cpptraj" !entry.PUH.unit.positions table dbl x dbl y dbl z -4.478300 -3.706900 -2.973500 -3.748100 -2.781200 -2.615300 -4.270000 -1.506600 -2.573400 -3.591300 -0.370200 -2.191700 -4.192700 0.705800 -2.166000 -2.242800 -0.524400 -1.833000 -1.649900 -1.773900 -1.835400 -2.345000 -2.882000 -2.210500 -1.645800 -4.231900 -2.211800 -5.233900 -1.396600 -2.833200 -0.605500 -1.864100 -1.560900 -2.170300 -4.912600 -1.540300 -1.670800 -4.652200 -3.217800 -0.608700 -4.138900 -1.888600 3.181400 -2.257200 -1.197900 2.506100 -4.160800 -1.267600 3.708500 -1.971200 -2.559500 1.891400 -1.312700 -0.975300 2.033700 0.090700 -0.803400 2.513000 0.523500 -1.683300 2.664700 0.287900 0.065400 0.679500 0.784100 -0.590900 0.857400 1.843500 -0.395800 -0.161200 0.670700 -1.735000 -1.521800 0.672000 -1.305200 -0.126600 0.215000 0.580800 -0.112900 -0.875700 0.547200 -1.537600 0.711300 0.233600 -2.291500 0.032900 0.641700 -1.780500 2.056400 0.658400 0.323300 0.661200 1.857300 -2.010000 1.576700 -1.676800 -1.633100 2.112400 1.623500 !entry.PUH.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.PUH.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "PUH" 1 34 1 "n" 0 !entry.PUH.unit.residuesPdbSequenceNumber array int 0 !entry.PUH.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PUH.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.PWE.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.040485 "H5'" "H1" 0 1 131072 20 1 0.124392 "H5''" "H1" 0 1 131072 21 1 0.124392 "C4'" "CT" 0 1 131072 22 6 0.173510 "H4'" "H1" 0 1 131072 23 1 0.050266 "O4'" "OS" 0 1 131072 24 8 -0.476813 "C1'" "CT" 0 1 131072 25 6 -0.010316 "C3'" "CT" 0 1 131072 26 6 0.072918 "H3'" "H1" 0 1 131072 27 1 0.203214 "C2'" "CT" 0 1 131072 28 6 0.103895 "H2'" "H1" 0 1 131072 29 1 -0.003335 "O2'" "OS" 0 1 131072 30 8 -0.457749 "O3'" "OS" 0 1 131072 31 8 -0.370291 "H1'" "H2" 0 1 131072 32 1 0.220082 "C6'" "CT" 0 1 131072 33 6 0.144666 "H6'" "H1" 0 1 131072 34 1 0.028831 "H6''" "H1" 0 1 131072 35 1 0.028831 "C7'" "CT" 0 1 131072 36 6 0.181126 "H7'" "H1" 0 1 131072 37 1 0.040136 "O7'" "OS" 0 1 131072 38 8 -0.389422 "H7''" "H1" 0 1 131072 39 1 0.040136 "C8'" "CT" 0 1 131072 40 6 0.072935 "H8'1" "H1" 0 1 131072 41 1 0.042391 "H8'2" "H1" 0 1 131072 42 1 0.042391 "H8'3" "H1" 0 1 131072 43 1 0.042391 !entry.PWE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.PWE.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PWE.unit.childsequence single int 2 !entry.PWE.unit.connect array int 15 31 !entry.PWE.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 33 36 1 33 34 1 33 35 1 36 38 1 36 37 1 36 39 1 38 40 1 40 41 1 40 42 1 40 43 1 !entry.PWE.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 !entry.PWE.unit.name single str "Cpptraj" !entry.PWE.unit.positions table dbl x dbl y dbl z -1.866100 2.568600 0.493800 -3.072900 2.352800 1.088000 -3.618700 1.442300 0.878000 -3.622400 3.279200 1.947100 -4.947000 3.032300 2.580200 -2.945500 4.469100 2.244200 -3.372600 5.337900 3.002700 -1.728800 4.661300 1.642300 -1.241500 5.513700 1.852200 -1.120500 3.789500 0.774600 -0.028600 4.112600 0.311300 -4.833000 2.988500 3.664400 -5.376600 2.092200 2.232300 -5.631000 3.844400 2.329300 -5.460900 -1.944100 0.660600 -6.601800 -1.837500 -1.005200 -5.118900 -3.383200 0.821700 -4.079400 -1.151300 0.356200 -3.233400 -1.507200 -0.737300 -3.770700 -1.387100 -1.679200 -2.937000 -2.553800 -0.645800 -1.960600 -0.650000 -0.795000 -1.323000 -1.014700 -1.603500 -2.264300 0.718300 -1.035300 -1.249200 1.523400 -0.430700 -1.158700 -0.664900 0.507400 -1.842900 -0.500300 1.340800 -0.291400 0.590700 0.330700 -0.017500 1.023900 1.295500 0.855200 0.398100 -0.499500 -0.431300 -1.872900 0.710900 -0.664100 2.020600 -1.210800 2.032800 0.071100 0.234800 1.875200 -0.837900 0.815600 2.276500 0.889500 0.914100 3.210600 -0.157100 -0.725900 2.880700 -0.843800 -1.506500 4.345400 -0.738700 -0.082600 3.485500 0.787300 -1.198800 5.042600 0.161200 0.770300 5.921600 -0.339600 1.177700 4.408500 0.475500 1.600200 5.369200 1.038300 0.209200 !entry.PWE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.PWE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "PWE" 1 44 1 "n" 0 !entry.PWE.unit.residuesPdbSequenceNumber array int 0 !entry.PWE.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PWE.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.PWH.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.065622 "H5'" "H1" 0 1 131072 20 1 0.132662 "H5''" "H1" 0 1 131072 21 1 0.132662 "C4'" "CT" 0 1 131072 22 6 0.201488 "H4'" "H1" 0 1 131072 23 1 0.042581 "O4'" "OS" 0 1 131072 24 8 -0.485950 "C1'" "CT" 0 1 131072 25 6 0.042892 "C3'" "CT" 0 1 131072 26 6 0.104598 "H3'" "H1" 0 1 131072 27 1 0.189301 "C2'" "CT" 0 1 131072 28 6 0.030173 "H2'" "H1" 0 1 131072 29 1 0.072073 "F2'" "F" 0 1 131072 30 9 -0.241322 "O3'" "OS" 0 1 131072 31 8 -0.385934 "H1'" "H2" 0 1 131072 32 1 0.218489 !entry.PWH.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.PWH.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PWH.unit.childsequence single int 2 !entry.PWH.unit.connect array int 15 31 !entry.PWH.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 !entry.PWH.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.PWH.unit.name single str "Cpptraj" !entry.PWH.unit.positions table dbl x dbl y dbl z 0.059000 -1.942000 0.206800 0.625100 -2.016100 1.463300 0.606200 -1.194300 2.168400 1.189100 -3.165200 1.741600 0.980400 -3.911500 0.570200 1.306300 -5.228300 0.147700 1.965200 -6.122000 0.865900 2.140600 -7.028700 0.461000 2.288300 -5.875700 1.790900 0.946100 -5.683000 -1.054300 0.267100 -4.861200 -1.846300 -0.015700 -5.259000 -2.812600 -0.112200 -3.609100 -1.597200 0.289400 -3.179400 -0.362600 4.382700 -0.205200 -0.158100 4.647800 -1.112000 0.990400 5.235900 1.557900 0.342700 2.783100 0.041400 -0.206500 2.192600 0.945200 -1.139900 2.461400 0.660500 -2.159400 2.565700 1.956200 -0.960900 0.659300 0.972300 -1.037900 0.291500 1.760500 -1.698200 0.092200 -0.257700 -1.486300 -0.695900 -0.831800 -0.445500 0.148600 1.256500 0.385200 0.904500 0.951800 1.111100 -1.067800 0.328000 0.489000 -1.230300 -0.007100 1.514300 -2.221400 0.932100 0.010100 -0.193000 2.625900 0.580400 -1.613800 -1.260500 -0.862100 !entry.PWH.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.PWH.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "PWH" 1 33 1 "n" 0 !entry.PWH.unit.residuesPdbSequenceNumber array int 0 !entry.PWH.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PWH.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.PWN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.086987 "H5'" "H1" 0 1 131072 20 1 0.131300 "H5''" "H1" 0 1 131072 21 1 0.131300 "C4'" "CT" 0 1 131072 22 6 0.107703 "H4'" "H1" 0 1 131072 23 1 0.012865 "O4'" "OS" 0 1 131072 24 8 -0.510239 "C1'" "CT" 0 1 131072 25 6 0.062316 "C3'" "CT" 0 1 131072 26 6 -0.050621 "H3'" "H1" 0 1 131072 27 1 0.179662 "C2'" "CT" 0 1 131072 28 6 0.161401 "H2'" "H1" 0 1 131072 29 1 0.026002 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.657878 "H1'" "H2" 0 1 131072 32 1 0.166791 "O2'" "OS" 0 1 131072 33 8 -0.445753 "CM2" "CT" 0 1 131072 34 6 -0.018292 "HM'1" "H1" 0 1 131072 35 1 0.061038 "HM'2" "H1" 0 1 131072 36 1 0.061038 "HM'3" "H1" 0 1 131072 37 1 0.061038 !entry.PWN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.PWN.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PWN.unit.childsequence single int 2 !entry.PWN.unit.connect array int 15 0 !entry.PWN.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 33 1 28 29 1 30 31 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.PWN.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.PWN.unit.name single str "Cpptraj" !entry.PWN.unit.positions table dbl x dbl y dbl z 4.835000 3.364400 0.522000 3.832200 2.900000 -0.023200 3.192200 1.834500 0.568600 2.062100 1.202500 0.095700 1.617500 0.254700 0.746300 1.530100 1.677800 -1.120500 2.104600 2.761700 -1.759900 3.214800 3.371800 -1.262300 3.810500 4.557200 -2.006800 3.580000 1.487600 1.427300 1.659800 3.134100 -2.675700 3.816000 5.429900 -1.352500 4.840400 4.329400 -2.284900 3.239900 4.788500 -2.906900 -2.955700 0.111600 2.869000 -4.272000 -1.422900 2.810400 -2.011000 -0.219100 3.970600 -2.109700 0.078000 1.485800 -2.737500 0.269000 0.217800 -3.287000 1.212600 0.210100 -3.452000 -0.537800 0.041600 -1.740700 0.285400 -0.953500 -2.313300 0.347000 -1.880500 -0.860700 1.399400 -0.896300 0.281000 1.085500 -1.694800 -0.824600 -0.941400 -1.014400 -0.422400 -1.093200 -0.010000 0.325300 -0.446700 -1.913200 1.261100 -0.846100 -1.520200 -1.497300 -2.132100 -1.467700 -0.907200 -2.940300 -1.503000 0.132500 1.535200 -2.675500 0.263200 -0.828800 -3.301800 -0.876300 -0.442700 -4.073100 -0.748000 -0.796500 -5.097200 -0.991700 0.640600 -4.103800 -1.788400 -0.888600 -3.677000 !entry.PWN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.PWN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "PWN" 1 38 1 "n" 0 !entry.PWN.unit.residuesPdbSequenceNumber array int 0 !entry.PWN.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PWN.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.PWR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 -0.038149 "H5'" "H1" 0 1 131072 18 1 0.129958 "H5''" "H1" 0 1 131072 19 1 0.129958 "C4'" "CT" 0 1 131072 20 6 0.181274 "H4'" "H1" 0 1 131072 21 1 0.052515 "O4'" "OS" 0 1 131072 22 8 -0.449304 "C1'" "CT" 0 1 131072 23 6 -0.009721 "C3'" "CT" 0 1 131072 24 6 0.076181 "H3'" "H1" 0 1 131072 25 1 0.212307 "C2'" "CT" 0 1 131072 26 6 0.108544 "H2'" "H1" 0 1 131072 27 1 -0.003143 "O2'" "OS" 0 1 131072 28 8 -0.431340 "O3'" "OS" 0 1 131072 29 8 -0.527496 "H1'" "H2" 0 1 131072 30 1 0.229930 "C6'" "CT" 0 1 131072 31 6 0.151139 "H6'" "H1" 0 1 131072 32 1 0.030121 "H6''" "H1" 0 1 131072 33 1 0.030121 "C7'" "CT" 0 1 131072 34 6 0.189230 "H7'" "H1" 0 1 131072 35 1 0.041931 "O7'" "OS" 0 1 131072 36 8 -0.366956 "H7''" "H1" 0 1 131072 37 1 0.041931 "C8'" "CT" 0 1 131072 38 6 0.076198 "H8'1" "H1" 0 1 131072 39 1 0.044287 "H8'2" "H1" 0 1 131072 40 1 0.044287 "H8'3" "H1" 0 1 131072 41 1 0.044287 !entry.PWR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.PWR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PWR.unit.childsequence single int 2 !entry.PWR.unit.connect array int 0 29 !entry.PWR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 23 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 31 1 31 34 1 31 32 1 31 33 1 34 36 1 34 35 1 34 37 1 36 38 1 38 39 1 38 40 1 38 41 1 !entry.PWR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 !entry.PWR.unit.name single str "Cpptraj" !entry.PWR.unit.positions table dbl x dbl y dbl z -1.876600 2.571500 0.513200 -3.087100 2.338100 1.093000 -3.630000 1.432200 0.857300 -3.644500 3.240900 1.971600 -4.972400 2.973500 2.589000 -2.973800 4.425300 2.302500 -3.409200 5.274000 3.078600 -1.753000 4.635100 1.714700 -1.269200 5.483100 1.949400 -1.135900 3.786200 0.830800 -0.040600 4.120900 0.384700 -4.872600 2.940200 3.674900 -5.377600 2.021700 2.243500 -5.668500 3.769900 2.322000 -4.982600 -1.606800 0.259500 -4.161000 -1.067600 0.287300 -3.293500 -1.430800 -0.797700 -3.807100 -1.294900 -1.753200 -3.020500 -2.486600 -0.716700 -1.992300 -0.607100 -0.836300 -1.356100 -0.987300 -1.638900 -2.254700 0.770700 -1.081200 -1.248600 1.552100 -0.433000 -1.203300 -0.651000 0.476200 -1.901200 -0.466100 1.295300 -0.310700 0.591300 0.316400 -0.029800 1.007300 1.286800 0.832100 0.395400 -0.518100 -0.504900 -1.881900 0.697300 -0.646900 2.071300 -1.186200 2.004500 0.036500 0.208700 1.836200 -0.883600 0.768300 2.258800 0.836000 0.906100 3.178000 -0.184000 -0.758200 2.840400 -0.852000 -1.551300 4.306800 -0.789200 -0.127300 3.461900 0.766600 -1.212900 5.017900 0.086900 0.738700 5.891100 -0.432500 1.134900 4.390400 0.395400 1.575600 5.355000 0.968800 0.191600 !entry.PWR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.PWR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "PWR" 1 42 1 "n" 0 !entry.PWR.unit.residuesPdbSequenceNumber array int 0 !entry.PWR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PWR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.PXT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "HO5'" "HO" 0 1 131072 13 1 0.437230 "O5'" "OH" 0 1 131072 14 8 -0.640780 "C5'" "CI" 0 1 131072 15 6 -0.038473 "H5'" "H1" 0 1 131072 16 1 0.129185 "H5''" "H1" 0 1 131072 17 1 0.129185 "C4'" "CT" 0 1 131072 18 6 0.180196 "H4'" "H1" 0 1 131072 19 1 0.052203 "O4'" "OS" 0 1 131072 20 8 -0.453124 "C1'" "CT" 0 1 131072 21 6 0.007721 "C3'" "CT" 0 1 131072 22 6 0.075728 "H3'" "H1" 0 1 131072 23 1 0.211045 "C2'" "CT" 0 1 131072 24 6 0.107898 "H2'" "H1" 0 1 131072 25 1 -0.003170 "O2'" "OS" 0 1 131072 26 8 -0.435007 "O3'" "OS" 0 1 131072 27 8 -0.531981 "H1'" "H2" 0 1 131072 28 1 0.237351 "C6'" "CT" 0 1 131072 29 6 0.150240 "H6'" "H1" 0 1 131072 30 1 0.029942 "H6''" "H1" 0 1 131072 31 1 0.029942 "C7'" "CT" 0 1 131072 32 6 0.188105 "H7'" "H1" 0 1 131072 33 1 0.041682 "O7'" "OS" 0 1 131072 34 8 -0.370075 "H7''" "H1" 0 1 131072 35 1 0.041682 "C8'" "CT" 0 1 131072 36 6 0.075745 "H8'1" "H1" 0 1 131072 37 1 0.044024 "H8'2" "H1" 0 1 131072 38 1 0.044024 "H8'3" "H1" 0 1 131072 39 1 0.044024 !entry.PXT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.PXT.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PXT.unit.childsequence single int 2 !entry.PXT.unit.connect array int 0 27 !entry.PXT.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 21 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 14 15 1 15 18 1 15 16 1 15 17 1 18 20 1 18 22 1 18 19 1 20 21 1 21 24 1 21 28 1 22 24 1 22 27 1 22 23 1 24 26 1 24 25 1 26 29 1 29 32 1 29 30 1 29 31 1 32 34 1 32 33 1 32 35 1 34 36 1 36 37 1 36 38 1 36 39 1 !entry.PXT.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 !entry.PXT.unit.name single str "Cpptraj" !entry.PXT.unit.positions table dbl x dbl y dbl z -0.294000 2.293300 -2.027300 0.144800 2.641400 -3.283600 0.451100 1.867000 -3.979700 0.200100 3.944400 -3.657100 0.550200 4.208700 -4.643900 -0.218500 4.914700 -2.708000 -0.186200 6.187400 -3.001200 -0.492100 6.842300 -2.299200 0.139000 6.484500 -3.907300 -0.660300 4.611900 -1.505100 -0.721200 3.303300 -1.139800 -1.141000 3.069400 -0.003300 -4.658300 0.133600 0.952600 -3.740000 0.328500 0.660500 -3.167300 -0.821400 0.021100 -3.794900 -1.138400 -0.816200 -3.121400 -1.652700 0.730000 -1.742800 -0.583100 -0.517500 -1.356500 -1.526800 -0.911200 -1.713900 0.390500 -1.553800 -0.366400 0.844500 -1.658000 -0.760400 -0.052400 0.529900 -1.235400 0.803800 1.011400 0.381800 0.476200 -0.361400 0.857700 1.353700 0.081300 1.350400 -0.508700 -0.722600 -0.378400 -1.021700 1.513800 0.117700 0.267000 -2.451700 2.469200 -0.543300 0.159800 2.141500 -0.740500 1.180400 2.982600 0.418900 0.130400 3.443100 -1.651400 -0.268300 2.876000 -2.577500 -0.367800 4.482300 -1.873200 0.685500 3.869100 -1.407900 -1.243000 5.468800 -0.848500 0.708400 6.250800 -1.120500 1.418200 5.032700 0.100500 1.022500 5.918600 -0.733600 -0.279100 !entry.PXT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.PXT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "PXT" 1 40 1 "n" 0 !entry.PXT.unit.residuesPdbSequenceNumber array int 0 !entry.PXT.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PXT.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.PYV.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 0.046632 "H5'" "H1" 0 1 131072 20 1 0.056744 "H5''" "H1" 0 1 131072 21 1 0.056744 "C4'" "CT" 0 1 131072 22 6 0.089002 "H4'" "H1" 0 1 131072 23 1 0.098111 "O4'" "OS" 0 1 131072 24 8 -0.413095 "C1'" "CT" 0 1 131072 25 6 -0.013749 "C3'" "CT" 0 1 131072 26 6 0.168978 "H3'" "H1" 0 1 131072 27 1 0.051395 "C2'" "CT" 0 1 131072 28 6 0.055992 "H2'" "H1" 0 1 131072 29 1 0.081230 "O2'" "OH" 0 1 131072 30 8 -0.557400 "O3'" "OH" 0 1 131072 31 8 -0.557400 "HO3'" "HO" 0 1 131072 32 1 0.490954 "H1'" "H2" 0 1 131072 33 1 0.163284 "HO2'" "HO" 0 1 131072 34 1 0.490954 !entry.PYV.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.PYV.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PYV.unit.childsequence single int 2 !entry.PYV.unit.connect array int 15 0 !entry.PYV.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 !entry.PYV.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.PYV.unit.name single str "Cpptraj" !entry.PYV.unit.positions table dbl x dbl y dbl z -1.538200 -1.593500 1.201800 -0.451600 -2.094800 1.852200 0.541500 -1.865600 1.491300 -0.589700 -2.898500 2.962100 0.610500 -3.444200 3.653200 -1.859100 -3.216100 3.461600 -2.058300 -3.925000 4.446600 -2.938700 -2.691400 2.798900 -3.850400 -2.914900 3.155700 -2.880800 -1.887000 1.688400 -3.943800 -1.495100 1.210600 0.615700 -3.117400 4.694000 1.526800 -3.099500 3.172100 0.586400 -4.534400 3.624700 4.060600 -1.422800 0.481600 4.118300 -2.105900 1.801800 5.267300 0.189900 0.656300 2.554400 -0.871900 0.309900 2.128000 -0.254300 -0.896400 2.279200 -0.938800 -1.733200 2.720500 0.643900 -1.077200 0.640700 0.133400 -0.843000 0.385300 0.662000 -1.763700 -0.194100 -1.018000 -0.739100 -1.371100 -0.677300 -0.006400 0.267700 1.032000 0.344400 0.724400 0.651800 1.260800 -1.247300 0.796000 0.413100 -1.614500 0.951300 1.430800 -1.982600 1.595800 -0.518000 0.587800 2.414400 0.167400 1.551200 2.561500 0.307200 -2.241000 -0.769300 -0.662200 -1.767700 2.546300 -0.377200 !entry.PYV.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.PYV.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "PYV" 1 35 1 "n" 0 !entry.PYV.unit.residuesPdbSequenceNumber array int 0 !entry.PYV.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.PYV.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.QDF.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.077425 "H5'" "H1" 0 1 131072 21 1 0.112687 "H5''" "H1" 0 1 131072 22 1 0.112687 "C4'" "CT" 0 1 131072 23 6 0.171150 "H4'" "H1" 0 1 131072 24 1 0.036169 "O4'" "OS" 0 1 131072 25 8 -0.573352 "C1'" "CT" 0 1 131072 26 6 0.017662 "C3'" "CT" 0 1 131072 27 6 0.088849 "H3'" "H1" 0 1 131072 28 1 0.160798 "C2'" "CT" 0 1 131072 29 6 0.025629 "H2'" "H1" 0 1 131072 30 1 0.061221 "F2'" "F" 0 1 131072 31 9 -0.284725 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.671588 "H1'" "H2" 0 1 131072 34 1 0.185499 !entry.QDF.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.QDF.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QDF.unit.childsequence single int 2 !entry.QDF.unit.connect array int 16 0 !entry.QDF.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 32 33 1 !entry.QDF.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.QDF.unit.name single str "Cpptraj" !entry.QDF.unit.positions table dbl x dbl y dbl z -0.083000 -2.178400 0.202800 0.384800 -2.335200 1.488600 0.558500 -1.498500 2.153600 0.610200 -3.576300 1.837200 0.273300 -4.307800 0.688900 0.296300 -5.725800 0.418800 0.627500 -6.655900 1.159200 -0.127100 -6.051700 -0.857100 -0.164600 -7.025500 -1.094400 -0.531200 -5.132100 -1.771300 -0.919200 -5.574700 -2.941400 -0.532500 -6.432200 -3.305400 -1.286600 -4.889400 -3.585100 -0.581000 -3.817300 -1.564000 -0.154100 -3.458000 -0.312400 4.812500 0.792900 0.351100 5.363500 -0.311200 1.952900 5.476100 0.156300 -0.819200 3.213900 0.594700 0.169200 2.488600 1.257000 -0.867100 2.904600 0.988300 -1.840200 2.582500 2.338400 -0.746300 0.990700 0.899500 -0.866300 0.491200 1.524400 -1.611300 0.767500 -0.464600 -1.218100 -0.405300 -0.930200 -0.544900 0.304100 1.134900 0.486500 0.960200 0.779000 1.285700 -0.912500 0.207700 0.359500 -1.232300 -0.162700 1.335100 -1.978900 0.834300 -0.269800 -0.044400 2.518300 0.668800 -0.484600 2.703100 1.549800 -1.189900 -1.169900 -1.269300 !entry.QDF.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.QDF.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "QDF" 1 35 1 "n" 0 !entry.QDF.unit.residuesPdbSequenceNumber array int 0 !entry.QDF.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QDF.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.QFC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 -0.060100 "H5'" "H1" 0 1 131072 18 1 0.142007 "H5''" "H1" 0 1 131072 19 1 0.142007 "C4'" "CT" 0 1 131072 20 6 0.215680 "H4'" "H1" 0 1 131072 21 1 0.045580 "O4'" "OS" 0 1 131072 22 8 -0.445062 "C1'" "CT" 0 1 131072 23 6 0.045914 "C3'" "CT" 0 1 131072 24 6 0.111966 "H3'" "H1" 0 1 131072 25 1 0.202636 "C2'" "CT" 0 1 131072 26 6 0.032298 "H2'" "H1" 0 1 131072 27 1 0.077150 "F2'" "F" 0 1 131072 28 9 -0.221016 "O3'" "OS" 0 1 131072 29 8 -0.534848 "H1'" "H2" 0 1 131072 30 1 0.233879 !entry.QFC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.QFC.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QFC.unit.childsequence single int 2 !entry.QFC.unit.connect array int 0 29 !entry.QFC.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 23 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 !entry.QFC.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.QFC.unit.name single str "Cpptraj" !entry.QFC.unit.positions table dbl x dbl y dbl z -1.138300 -0.640000 0.261000 -0.685400 -1.932800 0.430400 -1.349600 -2.780200 0.546900 0.618700 -2.057500 0.443100 1.064100 -0.737600 0.262000 2.335700 -0.111100 0.164600 3.502000 -0.728800 0.246500 4.343300 -0.180300 0.155600 3.526300 -1.728600 0.390100 2.450500 1.203500 -0.035900 1.331700 1.911000 -0.144500 1.456200 2.973200 -0.311500 0.075200 1.474200 -0.076800 0.004600 0.126500 0.142900 -1.360300 -1.176600 4.458300 -1.775400 -1.133300 3.567800 -2.960700 -0.323600 3.606600 -2.723700 0.674300 3.986600 -3.692600 -0.767200 4.288100 -3.634600 -0.156400 2.230300 -4.575700 0.377100 2.380600 -2.835900 0.636000 1.351500 -2.530800 -0.109100 0.174800 -3.944000 -1.496200 1.535500 -3.247000 -2.253700 1.901400 -3.623700 -1.181500 0.067300 -3.277600 -2.067500 -0.467000 -4.713100 -0.635000 -0.595500 -5.294400 -1.931700 1.726000 -2.580300 0.541300 -0.705800 !entry.QFC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.QFC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "QFC" 1 31 1 "n" 0 !entry.QFC.unit.residuesPdbSequenceNumber array int 0 !entry.QFC.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QFC.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.QFI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.084320 "H5'" "H1" 0 1 131072 20 1 0.135983 "H5''" "H1" 0 1 131072 21 1 0.135983 "C4'" "CT" 0 1 131072 22 6 0.111544 "H4'" "H1" 0 1 131072 23 1 0.013324 "O4'" "OS" 0 1 131072 24 8 -0.494594 "C1'" "CT" 0 1 131072 25 6 0.064538 "C3'" "CT" 0 1 131072 26 6 -0.049069 "H3'" "H1" 0 1 131072 27 1 0.186070 "C2'" "CT" 0 1 131072 28 6 0.167157 "H2'" "H1" 0 1 131072 29 1 0.026930 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.582318 "H1'" "H2" 0 1 131072 32 1 0.172740 "O2'" "OS" 0 1 131072 33 8 -0.432086 "CM2" "CT" 0 1 131072 34 6 -0.017731 "HM'1" "H1" 0 1 131072 35 1 0.063215 "HM'2" "H1" 0 1 131072 36 1 0.063215 "HM'3" "H1" 0 1 131072 37 1 0.063215 !entry.QFI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.QFI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QFI.unit.childsequence single int 2 !entry.QFI.unit.connect array int 15 0 !entry.QFI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 33 1 28 29 1 30 31 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.QFI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.QFI.unit.name single str "Cpptraj" !entry.QFI.unit.positions table dbl x dbl y dbl z 4.793500 3.525700 0.438800 3.799100 3.017000 -0.081800 3.198800 1.948600 0.545200 2.083100 1.270700 0.102900 1.675600 0.326600 0.782200 1.522600 1.697200 -1.118600 2.056400 2.781000 -1.792900 3.153100 3.437300 -1.324900 3.703600 4.620200 -2.106900 3.607200 1.635800 1.407500 1.590400 3.116300 -2.712600 3.689700 5.509500 -1.475500 4.736700 4.416600 -2.391700 3.115900 4.810600 -3.005600 -2.934900 -0.023600 2.953200 -3.690800 1.258500 3.057400 -1.963100 -0.339600 4.040000 -2.074600 0.049100 1.575200 -2.702600 0.200100 0.297500 -3.274900 1.130400 0.271400 -3.400400 -0.624200 0.130500 -1.707000 0.218000 -0.876700 -2.283600 0.237300 -1.803200 -0.856200 1.355800 -0.857800 0.285200 1.052000 -1.660900 -0.755700 -0.982300 -0.907800 -0.339500 -1.089100 0.096800 0.370600 -0.484200 -1.833600 1.321100 -0.846300 -1.440100 -1.392400 -2.205800 -1.313200 -0.765900 -2.976400 -1.336700 0.112400 1.467000 -2.653000 0.304700 -0.908000 -3.209400 -0.856700 -0.586700 -3.977500 -0.724200 -0.960900 -4.993700 -1.015800 0.490000 -4.033500 -1.746100 -1.059000 -3.560700 !entry.QFI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.QFI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "QFI" 1 38 1 "n" 0 !entry.QFI.unit.residuesPdbSequenceNumber array int 0 !entry.QFI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QFI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.QGD.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CJ" 0 1 131072 19 6 -0.007108 "H5'" "H1" 0 1 131072 20 1 0.073129 "H5''" "H1" 0 1 131072 21 1 0.073129 "C4'" "CT" 0 1 131072 22 6 0.157994 "H4'" "H1" 0 1 131072 23 1 0.114058 "O4'" "OS" 0 1 131072 24 8 -0.380217 "C1'" "CT" 0 1 131072 25 6 -0.012165 "C3'" "C7" 0 1 131072 26 6 0.069153 "H3'" "H1" 0 1 131072 27 1 0.095533 "C2'" "CT" 0 1 131072 28 6 -0.087972 "H2'" "HC" 0 1 131072 29 1 0.069638 "O3'" "OS" 0 1 131072 30 8 -0.436222 "H1'" "H2" 0 1 131072 31 1 0.189502 "H2''" "HC" 0 1 131072 32 1 0.069638 !entry.QGD.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.QGD.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QGD.unit.childsequence single int 2 !entry.QGD.unit.connect array int 15 30 !entry.QGD.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 29 1 28 32 1 !entry.QGD.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.QGD.unit.name single str "Cpptraj" !entry.QGD.unit.positions table dbl x dbl y dbl z 1.656600 1.080900 1.425400 0.878300 2.131600 1.802700 -0.131800 2.207700 1.420100 1.352100 3.097700 2.662000 0.487700 4.241500 3.061300 2.653900 3.021400 3.174700 3.144700 3.847100 3.942900 3.416200 1.948300 2.787800 4.347900 1.888400 3.157200 3.012900 0.947000 1.939600 3.812200 0.046000 1.691800 0.434800 4.301200 4.149200 -0.522600 4.118800 2.668700 0.907700 5.171100 2.675000 -3.655500 1.931500 0.757200 -3.568100 3.192200 -0.028500 -3.522200 2.498200 2.692800 -2.324200 1.073200 0.438700 -2.045900 0.578100 -0.866700 -1.961600 1.412600 -1.565300 -2.865700 -0.063000 -1.196300 -0.738400 -0.233900 -0.914500 -0.598500 -0.604900 -1.931900 0.354700 0.612100 -0.560200 1.092800 0.015900 0.497800 -0.739100 -1.424500 0.061500 -1.749900 -1.661400 0.401300 0.114900 -0.914700 1.216200 -0.506600 -0.358400 1.919400 -0.133900 -2.572700 -0.519700 1.890000 -0.598600 0.066300 0.634500 -1.725000 1.729500 !entry.QGD.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.QGD.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "QGD" 1 33 1 "n" 0 !entry.QGD.unit.residuesPdbSequenceNumber array int 0 !entry.QGD.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QGD.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.QIT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.893844 "S1" "S" 0 1 131072 13 16 -0.709805 "OP2" "O2" 0 1 131072 14 8 -0.658489 "O5'" "OS" 0 1 131072 15 8 -0.408750 "C5'" "CI" 0 1 131072 16 6 -0.075332 "H5'" "H1" 0 1 131072 17 1 0.151763 "H5''" "H1" 0 1 131072 18 1 0.151763 "C4'" "CT" 0 1 131072 19 6 0.124489 "H4'" "H1" 0 1 131072 20 1 0.014870 "O4'" "OS" 0 1 131072 21 8 -0.441873 "C1'" "CT" 0 1 131072 22 6 0.072028 "C3'" "CT" 0 1 131072 23 6 -0.043838 "H3'" "H1" 0 1 131072 24 1 0.207663 "C2'" "CT" 0 1 131072 25 6 0.186556 "H2'" "H1" 0 1 131072 26 1 0.030055 "O3'" "OS" 0 1 131072 27 8 -0.394761 "H1'" "H2" 0 1 131072 28 1 0.194923 "O2'" "OS" 0 1 131072 29 8 -0.386028 "CM2" "CT" 0 1 131072 30 6 -0.015841 "HM'1" "H1" 0 1 131072 31 1 0.070551 "HM'2" "H1" 0 1 131072 32 1 0.070551 "HM'3" "H1" 0 1 131072 33 1 0.070551 !entry.QIT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.QIT.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QIT.unit.childsequence single int 2 !entry.QIT.unit.connect array int 12 27 !entry.QIT.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 28 1 23 25 1 23 27 1 23 24 1 25 29 1 25 26 1 29 30 1 30 31 1 30 32 1 30 33 1 !entry.QIT.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.QIT.unit.name single str "Cpptraj" !entry.QIT.unit.positions table dbl x dbl y dbl z 1.465700 1.677500 -0.995600 2.143600 2.564800 -1.808800 1.682600 2.907600 -2.729800 3.382700 3.016200 -1.475800 3.901900 3.705800 -2.126800 4.038800 2.602700 -0.255800 5.156900 2.959000 0.110300 3.295800 1.748200 0.522900 3.707800 1.455300 1.390300 2.032400 1.271400 0.228900 1.484500 0.537500 1.053600 -2.371600 -0.934800 2.797200 -4.212700 -1.758400 2.652100 -1.464700 -2.058900 3.155100 -1.952700 -0.439600 1.312200 -2.720000 0.527500 0.595900 -2.829700 1.438500 1.188800 -3.720200 0.132600 0.401900 -2.080300 0.905300 -0.750200 -2.813600 1.489000 -1.310800 -0.929200 1.723200 -0.545600 0.096100 1.229900 -1.397800 -1.663400 -0.319000 -1.595300 -2.056800 -1.242100 -1.164500 -0.134600 -0.287000 -1.447000 0.080400 -0.707500 -0.465700 -2.125800 -0.140600 -2.931100 -0.109900 1.605400 -2.401900 0.620700 -1.067700 -2.387600 0.874100 -0.514100 -3.677000 1.402500 -1.252600 -4.281500 1.507000 0.370300 -3.600400 -0.050900 -0.257500 -4.191800 !entry.QIT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.QIT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "QIT" 1 34 1 "n" 0 !entry.QIT.unit.residuesPdbSequenceNumber array int 0 !entry.QIT.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QIT.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.QTO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.893844 "S1" "S" 0 1 131072 14 16 -0.709805 "OP2" "O2" 0 1 131072 15 8 -0.658489 "O5'" "OS" 0 1 131072 16 8 -0.408750 "C5'" "CI" 0 1 131072 17 6 -0.046367 "H5'" "H1" 0 1 131072 18 1 0.110375 "H5''" "H1" 0 1 131072 19 1 0.110375 "C4'" "CT" 0 1 131072 20 6 0.153958 "H4'" "H1" 0 1 131072 21 1 0.044602 "O4'" "OS" 0 1 131072 22 8 -0.546090 "C1'" "CT" 0 1 131072 23 6 0.006596 "C3'" "CT" 0 1 131072 24 6 0.064701 "H3'" "H1" 0 1 131072 25 1 0.180315 "C2'" "CT" 0 1 131072 26 6 0.092187 "H2'" "H1" 0 1 131072 27 1 -0.003820 "O2'" "OS" 0 1 131072 28 8 -0.524256 "O3'" "OH" 0 1 131072 29 8 -0.400000 "HO3'" "HO" 0 1 131072 30 1 0.720048 "H1'" "H2" 0 1 131072 31 1 0.202791 "C6'" "CT" 0 1 131072 32 6 0.128364 "H6'" "H1" 0 1 131072 33 1 0.025582 "H6''" "H1" 0 1 131072 34 1 0.025582 "C7'" "CT" 0 1 131072 35 6 0.160715 "H7'" "H1" 0 1 131072 36 1 0.035613 "O7'" "OS" 0 1 131072 37 8 -0.446002 "H7''" "H1" 0 1 131072 38 1 0.035613 "C8'" "CT" 0 1 131072 39 6 0.064716 "H8'1" "H1" 0 1 131072 40 1 0.037614 "H8'2" "H1" 0 1 131072 41 1 0.037614 "H8'3" "H1" 0 1 131072 42 1 0.037614 !entry.QTO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.QTO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QTO.unit.childsequence single int 2 !entry.QTO.unit.connect array int 13 0 !entry.QTO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 31 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 32 1 29 30 1 32 35 1 32 33 1 32 34 1 35 37 1 35 36 1 35 38 1 37 39 1 39 40 1 39 41 1 39 42 1 !entry.QTO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 !entry.QTO.unit.name single str "Cpptraj" !entry.QTO.unit.positions table dbl x dbl y dbl z -0.211900 2.028600 -1.844100 0.359000 2.388300 -3.042200 0.742600 1.619500 -3.705000 0.446400 3.694400 -3.398300 0.900200 3.968400 -4.339100 -0.081300 4.654400 -2.494000 -0.026700 5.929500 -2.773500 -0.415100 6.577000 -2.106200 0.392300 6.235600 -3.637200 -0.652900 4.340000 -1.350000 -0.745700 3.027800 -1.002600 -1.291900 2.784900 0.078000 -5.379700 -0.220500 1.046100 -6.565800 -0.786800 -0.491300 -5.423200 -1.344100 2.021500 -3.858900 -0.119100 0.488700 -3.214000 -1.216600 -0.156600 -3.764600 -1.494300 -1.056700 -3.208000 -2.078000 0.513700 -1.758200 -0.911200 -0.553400 -1.314200 -1.826900 -0.952700 -1.655800 0.108200 -1.540400 -0.309500 0.577600 -1.494200 -0.888500 -0.422500 0.609000 -1.431600 0.368700 1.131400 0.307300 0.211400 -0.124500 0.648600 1.095400 0.417900 1.385300 -0.712800 -0.288900 -0.542000 -1.492200 1.510100 0.245900 -1.279100 2.097500 0.256900 0.008000 -2.235000 2.592800 -0.094900 -0.742000 2.891800 0.698200 -0.055400 2.422700 0.355500 -1.721100 3.737100 -1.118300 -0.890300 3.351200 -1.981300 -1.435200 4.291700 -1.570200 0.349700 4.526400 -0.674900 -1.500500 5.124800 -0.610000 0.989700 5.552100 -1.049700 1.892000 4.551500 0.272700 1.275200 5.940200 -0.314000 0.327100 !entry.QTO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.QTO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "QTO" 1 43 1 "n" 0 !entry.QTO.unit.residuesPdbSequenceNumber array int 0 !entry.QTO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QTO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.QZW.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.061172 "H5'" "H1" 0 1 131072 20 1 0.140194 "H5''" "H1" 0 1 131072 21 1 0.140194 "C4'" "CT" 0 1 131072 22 6 0.212927 "H4'" "H1" 0 1 131072 23 1 0.044998 "O4'" "OS" 0 1 131072 24 8 -0.452994 "C1'" "CT" 0 1 131072 25 6 -0.010032 "C3'" "CT" 0 1 131072 26 6 0.110537 "H3'" "H1" 0 1 131072 27 1 0.200049 "C2'" "CT" 0 1 131072 28 6 0.031886 "H2'" "H1" 0 1 131072 29 1 0.076165 "F2'" "F" 0 1 131072 30 9 -0.224955 "O3'" "OS" 0 1 131072 31 8 -0.444489 "H1'" "H2" 0 1 131072 32 1 0.224781 !entry.QZW.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.QZW.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QZW.unit.childsequence single int 2 !entry.QZW.unit.connect array int 15 31 !entry.QZW.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 !entry.QZW.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.QZW.unit.name single str "Cpptraj" !entry.QZW.unit.positions table dbl x dbl y dbl z 0.332900 -2.136700 0.455000 1.499000 -1.924900 1.127100 2.146700 -1.108400 0.835100 1.880000 -2.739300 2.170800 3.161300 -2.497300 2.888900 1.071200 -3.808800 2.576300 1.347000 -4.575400 3.497500 -0.102700 -3.996700 1.892700 -0.686500 -4.760800 2.182400 -0.548200 -3.230100 0.845700 -1.626600 -3.526100 0.335100 3.820400 -3.357400 2.763100 2.965600 -2.353900 3.952500 3.662400 -1.609100 2.501700 4.505000 1.725700 0.180600 5.377000 1.199600 -0.908400 4.829900 1.318800 1.577200 3.013200 1.156600 -0.108700 2.330000 1.407300 -1.341300 2.911200 1.014600 -2.178800 2.204600 2.482700 -1.489700 0.941400 0.750300 -1.375900 0.436500 1.029500 -2.303200 1.049500 -0.667400 -1.331400 -0.096500 -1.209300 -0.677700 0.053700 1.148600 -0.191700 0.653200 1.146800 0.721600 -0.926800 -0.027500 -0.155000 -1.282700 -0.205300 0.861500 -2.003600 0.168400 -1.006500 -0.591200 2.409300 -0.373700 -0.707700 -1.760300 -1.401900 !entry.QZW.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.QZW.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "QZW" 1 33 1 "n" 0 !entry.QZW.unit.residuesPdbSequenceNumber array int 0 !entry.QZW.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.QZW.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.RJG.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.062291 "H5'" "H1" 0 1 131072 21 1 0.138300 "H5''" "H1" 0 1 131072 22 1 0.138300 "C4'" "CT" 0 1 131072 23 6 0.210050 "H4'" "H1" 0 1 131072 24 1 0.044390 "O4'" "OS" 0 1 131072 25 8 -0.461282 "C1'" "CT" 0 1 131072 26 6 0.021677 "C3'" "CT" 0 1 131072 27 6 0.109043 "H3'" "H1" 0 1 131072 28 1 0.197346 "C2'" "CT" 0 1 131072 29 6 0.031455 "H2'" "H1" 0 1 131072 30 1 0.075136 "F2'" "F" 0 1 131072 31 9 -0.229071 "O3'" "OS" 0 1 131072 32 8 -0.452622 "H1'" "H2" 0 1 131072 33 1 0.227660 !entry.RJG.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.RJG.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RJG.unit.childsequence single int 2 !entry.RJG.unit.connect array int 16 32 !entry.RJG.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 !entry.RJG.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.RJG.unit.name single str "Cpptraj" !entry.RJG.unit.positions table dbl x dbl y dbl z -0.129700 -1.968700 0.257200 0.394900 -2.076000 1.527500 0.455500 -1.240200 2.213100 0.814900 -3.274800 1.842100 0.555200 -4.029900 0.689600 0.775200 -5.425200 0.390700 1.263500 -6.308100 1.101300 0.353500 -5.791800 -0.874900 0.447800 -6.757100 -1.129200 -0.217200 -4.929100 -1.755000 -0.588700 -5.408600 -2.915800 -0.100900 -6.198900 -3.309900 -1.076800 -4.774100 -3.530600 -0.451900 -3.639700 -1.518900 -0.030800 -3.238400 -0.278100 4.445100 -0.286800 0.194400 4.892800 -0.898000 -1.089800 4.617200 -1.091000 1.437500 2.850700 -0.017900 0.047000 2.324000 0.879300 -0.935700 2.641700 0.568900 -1.934200 2.704000 1.889100 -0.761200 0.786600 0.934500 -0.922700 0.470900 1.728000 -1.603500 0.219900 -0.284000 -1.401700 -0.713900 -0.791500 -0.449700 0.199800 1.232600 0.467800 0.882200 0.859700 1.234000 -1.078700 0.385200 0.465800 -1.342200 0.054900 1.471800 -2.148900 1.065400 -0.096600 -0.061900 2.620900 0.673500 -1.619000 -1.138200 -0.959100 !entry.RJG.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.RJG.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "RJG" 1 34 1 "n" 0 !entry.RJG.unit.residuesPdbSequenceNumber array int 0 !entry.RJG.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RJG.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.RJQ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.026798 "C8" "C2" 0 1 131072 2 6 0.160711 "H8" "H5" 0 1 131072 3 1 0.187713 "N7" "NB" 0 1 131072 4 7 -0.617458 "C5" "CB" 0 1 131072 5 6 0.072505 "C6" "CA" 0 1 131072 6 6 0.689747 "N6" "N2" 0 1 131072 7 7 -0.912238 "H61" "H" 0 1 131072 8 1 0.416728 "H62" "H" 0 1 131072 9 1 0.416728 "N1" "NC" 0 1 131072 10 7 -0.762348 "C2" "CQ" 0 1 131072 11 6 0.571639 "H2" "H5" 0 1 131072 12 1 0.059804 "N3" "NC" 0 1 131072 13 7 -0.741649 "C4" "CB" 0 1 131072 14 6 0.380026 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CJ" 0 1 131072 19 6 -0.008480 "H5'" "H1" 0 1 131072 20 1 0.058134 "H5''" "H1" 0 1 131072 21 1 0.058134 "C4'" "CT" 0 1 131072 22 6 0.125596 "H4'" "H1" 0 1 131072 23 1 0.090670 "O4'" "OS" 0 1 131072 24 8 -0.453623 "C1'" "CT" 0 1 131072 25 6 0.033230 "C3'" "C7" 0 1 131072 26 6 0.054973 "H3'" "H1" 0 1 131072 27 1 0.075944 "C2'" "CT" 0 1 131072 28 6 -0.104956 "H2'" "HC" 0 1 131072 29 1 0.055358 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.526388 "H1'" "H2" 0 1 131072 32 1 0.141710 "H2''" "HC" 0 1 131072 33 1 0.055358 !entry.RJQ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C2" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.RJQ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RJQ.unit.childsequence single int 2 !entry.RJQ.unit.connect array int 15 0 !entry.RJQ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 29 1 28 33 1 30 31 1 !entry.RJQ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.RJQ.unit.name single str "Cpptraj" !entry.RJQ.unit.positions table dbl x dbl y dbl z 2.530500 -0.331700 -0.766000 2.774200 0.938600 -1.235900 1.973900 1.586100 -1.580100 4.038500 1.287900 -1.227000 4.672200 0.148000 -0.696600 6.013000 -0.208700 -0.393400 7.073300 0.561000 -0.574400 7.979100 0.197500 -0.319600 6.956700 1.488400 -0.958700 6.317400 -1.402500 0.120200 5.324700 -2.255700 0.342100 5.606200 -3.215000 0.758800 4.025600 -2.075400 0.113700 3.762100 -0.838600 -0.409300 -2.065800 3.129200 0.175400 -3.673500 2.819000 1.362200 -1.157700 4.007000 0.962500 -1.316900 1.707200 0.000400 -1.892300 0.656200 -0.768300 -2.001300 0.977400 -1.806000 -2.885000 0.424900 -0.377800 -1.049700 -0.632800 -0.734100 -1.593800 -1.407200 -1.279500 0.208500 -0.419900 -1.374400 1.223800 -1.003900 -0.573000 -0.769500 -1.129500 0.699800 -1.341900 -0.570100 1.444000 0.721900 -0.855100 0.861500 0.874600 0.165900 1.215300 -1.003000 -2.533400 0.832000 -1.964300 -2.737400 0.932300 1.316100 -2.067600 -0.810500 1.201900 -1.568700 1.532600 !entry.RJQ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.RJQ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "RJQ" 1 34 1 "n" 0 !entry.RJQ.unit.residuesPdbSequenceNumber array int 0 !entry.RJQ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RJQ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.RNH.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 -0.038911 "H5'" "H1" 0 1 131072 18 1 0.128143 "H5''" "H1" 0 1 131072 19 1 0.128143 "C4'" "CT" 0 1 131072 20 6 0.178742 "H4'" "H1" 0 1 131072 21 1 0.051782 "O4'" "OS" 0 1 131072 22 8 -0.458275 "C1'" "CT" 0 1 131072 23 6 0.045718 "C3'" "CT" 0 1 131072 24 6 0.075117 "H3'" "H1" 0 1 131072 25 1 0.209342 "C2'" "CT" 0 1 131072 26 6 0.107028 "H2'" "H1" 0 1 131072 27 1 -0.003206 "O2'" "OS" 0 1 131072 28 8 -0.439952 "O3'" "OS" 0 1 131072 29 8 -0.538028 "H1'" "H2" 0 1 131072 30 1 0.232883 "C6'" "CT" 0 1 131072 31 6 0.149028 "H6'" "H1" 0 1 131072 32 1 0.029700 "H6''" "H1" 0 1 131072 33 1 0.029700 "C7'" "CT" 0 1 131072 34 6 0.186587 "H7'" "H1" 0 1 131072 35 1 0.041346 "O7'" "OS" 0 1 131072 36 8 -0.374282 "H7''" "H1" 0 1 131072 37 1 0.041346 "C8'" "CT" 0 1 131072 38 6 0.075134 "H8'1" "H1" 0 1 131072 39 1 0.043669 "H8'2" "H1" 0 1 131072 40 1 0.043669 "H8'3" "H1" 0 1 131072 41 1 0.043669 !entry.RNH.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.RNH.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RNH.unit.childsequence single int 2 !entry.RNH.unit.connect array int 0 29 !entry.RNH.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 23 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 31 1 31 34 1 31 32 1 31 33 1 34 36 1 34 35 1 34 37 1 36 38 1 38 39 1 38 40 1 38 41 1 !entry.RNH.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 !entry.RNH.unit.name single str "Cpptraj" !entry.RNH.unit.positions table dbl x dbl y dbl z -0.308900 2.355400 -1.604800 -1.531700 2.982800 -1.685400 -2.461500 2.431400 -1.764400 -1.473000 4.292400 -1.648700 -0.092800 4.544900 -1.554800 0.715500 5.711700 -1.485600 0.267800 6.955800 -1.487000 0.938900 7.706700 -1.434200 -0.726500 7.127400 -1.538800 2.046300 5.632700 -1.415900 2.594600 4.423000 -1.415700 3.675200 4.391200 -1.361400 1.978100 3.243800 -1.474300 0.619900 3.372600 -1.537100 -4.626400 0.512100 -0.179600 -3.651800 0.598600 -0.276700 -3.068600 -0.677700 -0.577800 -3.508800 -1.087700 -1.490700 -3.276800 -1.380700 0.233500 -1.541500 -0.617600 -0.771300 -1.168700 -1.634000 -0.917200 -1.186300 0.152200 -1.917400 -0.002200 0.900600 -1.627700 -0.797600 0.001600 0.417300 -1.337100 0.901600 0.721400 0.515000 0.434500 -0.256100 0.979700 1.261000 0.286000 1.446900 -0.625000 -0.486700 -0.642100 -0.879800 1.536000 0.773400 0.720200 -2.378400 2.422700 -0.739600 0.545700 1.941100 -0.930600 1.504900 2.987100 0.191700 0.609900 3.385900 -1.896200 0.237300 2.795300 -2.806800 0.130600 4.344500 -2.109100 1.274100 3.892600 -1.707500 -0.710600 5.376500 -1.130400 1.311400 6.094900 -1.396600 2.087400 4.967900 -0.146100 1.542700 5.896600 -1.092100 0.352800 !entry.RNH.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.RNH.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "RNH" 1 42 1 "n" 0 !entry.RNH.unit.residuesPdbSequenceNumber array int 0 !entry.RNH.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RNH.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.RNM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.074322 "H5'" "H1" 0 1 131072 21 1 0.153536 "H5''" "H1" 0 1 131072 22 1 0.153536 "C4'" "CT" 0 1 131072 23 6 0.125944 "H4'" "H1" 0 1 131072 24 1 0.015044 "O4'" "OS" 0 1 131072 25 8 -0.435949 "C1'" "CT" 0 1 131072 26 6 -0.008351 "C3'" "CT" 0 1 131072 27 6 -0.043251 "H3'" "H1" 0 1 131072 28 1 0.210089 "C2'" "CT" 0 1 131072 29 6 0.188735 "H2'" "H1" 0 1 131072 30 1 0.030406 "O3'" "OS" 0 1 131072 31 8 -0.389106 "H1'" "H2" 0 1 131072 32 1 0.244135 "O2'" "OS" 0 1 131072 33 8 -0.380853 "CM2" "CT" 0 1 131072 34 6 -0.015629 "HM'1" "H1" 0 1 131072 35 1 0.071375 "HM'2" "H1" 0 1 131072 36 1 0.071375 "HM'3" "H1" 0 1 131072 37 1 0.071375 !entry.RNM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.RNM.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RNM.unit.childsequence single int 2 !entry.RNM.unit.connect array int 16 31 !entry.RNM.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 33 1 29 30 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.RNM.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.RNM.unit.name single str "Cpptraj" !entry.RNM.unit.positions table dbl x dbl y dbl z 1.286400 1.705200 -1.166600 1.767100 2.684800 -2.011700 1.159100 3.013200 -2.846600 2.988900 3.247400 -1.818100 3.500400 4.313000 -2.781300 3.730400 2.778800 -0.673200 4.925400 3.231800 -0.360900 5.369700 2.864100 0.466900 5.365000 3.942500 -0.926000 3.274500 1.872700 0.174200 2.043800 1.328700 -0.035200 1.659800 0.515000 0.806000 2.776800 4.514600 -3.572700 4.434300 3.978200 -3.235600 3.691900 5.238400 -2.235600 -2.531300 -1.079000 2.920800 -2.453200 0.081100 3.849700 -1.146900 -2.399100 3.575200 -2.050800 -0.564100 1.459800 -2.819800 0.375200 0.708200 -2.935200 1.301100 1.276800 -3.818500 -0.028400 0.523700 -2.183600 0.721000 -0.649300 -2.930400 1.270500 -1.226700 -1.049500 1.573600 -0.491600 -0.077000 1.138300 -1.430100 -1.746900 -0.518500 -1.463900 -2.051100 -1.441600 -0.966600 -0.215900 -0.391400 -1.422500 0.084300 -0.772400 -0.447600 -2.303900 -0.435600 -2.772800 -0.408800 1.459800 -2.420500 0.517600 -1.152400 -2.395500 0.665600 -0.609400 -3.705400 1.183700 -1.335600 -4.333500 1.266400 0.300100 -3.679900 -0.300100 -0.396600 -4.162200 !entry.RNM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.RNM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "RNM" 1 38 1 "n" 0 !entry.RNM.unit.residuesPdbSequenceNumber array int 0 !entry.RNM.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RNM.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ROX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 -0.058351 "H5'" "H1" 0 1 131072 18 1 0.144968 "H5''" "H1" 0 1 131072 19 1 0.144968 "C4'" "CT" 0 1 131072 20 6 0.220178 "H4'" "H1" 0 1 131072 21 1 0.046531 "O4'" "OS" 0 1 131072 22 8 -0.432105 "C1'" "CT" 0 1 131072 23 6 -0.009570 "C3'" "CT" 0 1 131072 24 6 0.114301 "H3'" "H1" 0 1 131072 25 1 0.206862 "C2'" "CT" 0 1 131072 26 6 0.032971 "H2'" "H1" 0 1 131072 27 1 0.078759 "F2'" "F" 0 1 131072 28 9 -0.214582 "O3'" "OS" 0 1 131072 29 8 -0.519276 "H1'" "H2" 0 1 131072 30 1 0.232436 !entry.ROX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.ROX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ROX.unit.childsequence single int 2 !entry.ROX.unit.connect array int 0 29 !entry.ROX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 23 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 !entry.ROX.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.ROX.unit.name single str "Cpptraj" !entry.ROX.unit.positions table dbl x dbl y dbl z -0.517400 -0.183800 -0.199100 0.327500 -1.123900 0.308200 -0.069300 -2.064900 0.668600 1.688000 -0.910100 0.368700 2.595000 -1.948500 0.931600 2.246800 0.283200 -0.104100 3.449100 0.541400 -0.084400 1.383100 1.211400 -0.622600 1.780900 2.066500 -0.966800 0.021500 1.073200 -0.722000 -0.598200 2.017800 -1.208000 3.193500 -1.517800 1.735800 3.263700 -2.313200 0.150500 2.027100 -2.789700 1.330600 -3.464600 1.071300 -4.875800 -3.237700 1.002400 -3.920900 -4.037200 -0.008400 -3.285900 -3.913500 -0.966600 -3.798400 -5.095600 0.261500 -3.347500 -3.694200 -0.223700 -1.799100 -4.399800 -0.943900 -1.377600 -2.376100 -0.723000 -1.621300 -2.011400 -0.499900 -0.264000 -3.734600 1.055400 -0.957400 -3.184300 1.831900 -1.494900 -2.916100 0.627000 0.269500 -2.337200 1.466900 0.655500 -3.713100 0.109000 1.278700 -5.061600 1.487500 -0.637000 -2.248900 -1.400200 0.314700 !entry.ROX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ROX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ROX" 1 31 1 "n" 0 !entry.ROX.unit.residuesPdbSequenceNumber array int 0 !entry.ROX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ROX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.RTW.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.893844 "S1" "S" 0 1 131072 13 16 -0.709805 "OP2" "O2" 0 1 131072 14 8 -0.658489 "O5'" "OS" 0 1 131072 15 8 -0.408750 "C5'" "CI" 0 1 131072 16 6 -0.065931 "H5'" "H1" 0 1 131072 17 1 0.132139 "H5''" "H1" 0 1 131072 18 1 0.132139 "C4'" "CT" 0 1 131072 19 6 0.200693 "H4'" "H1" 0 1 131072 20 1 0.042413 "O4'" "OS" 0 1 131072 21 8 -0.488240 "C1'" "CT" 0 1 131072 22 6 0.073085 "C3'" "CT" 0 1 131072 23 6 0.104186 "H3'" "H1" 0 1 131072 24 1 0.188555 "C2'" "CT" 0 1 131072 25 6 0.030054 "H2'" "H1" 0 1 131072 26 1 0.071789 "F2'" "F" 0 1 131072 27 9 -0.242459 "O3'" "OS" 0 1 131072 28 8 -0.388114 "H1'" "H2" 0 1 131072 29 1 0.197784 !entry.RTW.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.RTW.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RTW.unit.childsequence single int 2 !entry.RTW.unit.connect array int 12 28 !entry.RTW.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 !entry.RTW.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 !entry.RTW.unit.name single str "Cpptraj" !entry.RTW.unit.positions table dbl x dbl y dbl z 0.124600 -2.015300 0.284700 0.739200 -1.846900 1.513400 0.784200 -0.870000 1.974900 1.314500 -2.898100 2.157700 1.798000 -2.747700 3.112400 1.318400 -4.228900 1.593600 1.813800 -5.225900 2.115300 0.697100 -4.325300 0.371600 0.670300 -5.235100 -0.051900 0.102800 -3.286100 -0.316800 -0.459600 -3.530700 -1.388300 4.489200 0.100800 0.301800 4.739200 -0.910400 2.033700 5.016500 -0.791800 -0.765200 2.893300 0.240600 0.065500 2.361700 0.976000 -1.035700 2.753400 0.575200 -1.973200 2.663400 2.023500 -0.962300 0.826500 0.913800 -1.093200 0.490900 1.597100 -1.876100 0.384600 -0.392200 -1.454500 -0.522900 -0.895200 -0.476100 0.149400 1.322300 0.226300 0.846900 1.184600 1.053600 -1.001300 0.313100 0.344900 -1.196500 0.048400 1.385100 -2.167900 0.795200 -0.230900 -0.307300 2.672000 0.203500 -1.400900 -1.311700 -0.980200 !entry.RTW.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.RTW.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "RTW" 1 30 1 "n" 0 !entry.RTW.unit.residuesPdbSequenceNumber array int 0 !entry.RTW.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RTW.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.RWB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.072367 "H5'" "H1" 0 1 131072 20 1 0.156969 "H5''" "H1" 0 1 131072 21 1 0.156969 "C4'" "CT" 0 1 131072 22 6 0.128759 "H4'" "H1" 0 1 131072 23 1 0.015380 "O4'" "OS" 0 1 131072 24 8 -0.424482 "C1'" "CT" 0 1 131072 25 6 0.043549 "C3'" "CT" 0 1 131072 26 6 -0.042113 "H3'" "H1" 0 1 131072 27 1 0.214786 "C2'" "CT" 0 1 131072 28 6 0.192955 "H2'" "H1" 0 1 131072 29 1 0.031086 "O3'" "OS" 0 1 131072 30 8 -0.468099 "H1'" "H2" 0 1 131072 31 1 0.221837 "O2'" "OS" 0 1 131072 32 8 -0.370834 "CM2" "CT" 0 1 131072 33 6 -0.015218 "HM'1" "H1" 0 1 131072 34 1 0.072971 "HM'2" "H1" 0 1 131072 35 1 0.072971 "HM'3" "H1" 0 1 131072 36 1 0.072971 !entry.RWB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.RWB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RWB.unit.childsequence single int 2 !entry.RWB.unit.connect array int 15 30 !entry.RWB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 32 1 28 29 1 32 33 1 33 34 1 33 35 1 33 36 1 !entry.RWB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 !entry.RWB.unit.name single str "Cpptraj" !entry.RWB.unit.positions table dbl x dbl y dbl z 1.634600 1.519000 -1.377500 2.389000 2.376200 -2.146400 1.990000 2.875200 -3.022300 3.621300 2.539300 -1.736400 3.682600 1.726500 -0.592200 4.691900 1.416500 0.358800 5.925700 1.892400 0.347000 6.558400 1.603900 1.077300 6.204500 2.533200 -0.382600 4.459200 0.587600 1.377800 3.245000 0.058800 1.474100 3.083600 -0.610600 2.309600 2.202900 0.248000 0.668400 2.479700 1.103800 -0.361100 -1.923100 -1.112700 2.883100 -1.828700 0.048600 3.814300 -1.001200 -2.261500 3.116400 -1.587200 -0.549200 1.395900 -2.359000 0.491800 0.788200 -2.337800 1.388000 1.414000 -3.402400 0.178000 0.696800 -1.850300 0.877200 -0.612500 -2.605300 1.522900 -1.066600 -0.636100 1.623100 -0.534500 0.203100 1.164900 -1.585600 -1.614900 -0.337600 -1.539800 -1.943700 -1.261400 -1.058200 -0.081500 -0.339800 -1.651500 0.287500 -0.795900 -0.732700 -2.299400 -0.127100 -2.775500 -0.144700 1.607100 -2.522500 0.488500 -1.099200 -2.730400 0.535800 -0.501400 -4.024100 0.942100 -1.224000 -4.733200 1.189400 0.371200 -4.023400 -0.456500 -0.213400 -4.368500 !entry.RWB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.RWB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "RWB" 1 37 1 "n" 0 !entry.RWB.unit.residuesPdbSequenceNumber array int 0 !entry.RWB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RWB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.RZE.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 0.047569 "H5'" "H1" 0 1 131072 20 1 0.057884 "H5''" "H1" 0 1 131072 21 1 0.057884 "C4'" "CT" 0 1 131072 22 6 0.090791 "H4'" "H1" 0 1 131072 23 1 0.100083 "O4'" "OS" 0 1 131072 24 8 -0.407134 "C1'" "CT" 0 1 131072 25 6 0.057458 "C3'" "CT" 0 1 131072 26 6 0.172375 "H3'" "H1" 0 1 131072 27 1 0.052429 "C2'" "CT" 0 1 131072 28 6 0.057117 "H2'" "H1" 0 1 131072 29 1 0.082863 "O2'" "OH" 0 1 131072 30 8 -0.552250 "O3'" "OH" 0 1 131072 31 8 -0.552250 "HO3'" "HO" 0 1 131072 32 1 0.444914 "H1'" "H2" 0 1 131072 33 1 0.153790 "HO2'" "HO" 0 1 131072 34 1 0.444914 !entry.RZE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.RZE.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RZE.unit.childsequence single int 2 !entry.RZE.unit.connect array int 15 0 !entry.RZE.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 !entry.RZE.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.RZE.unit.name single str "Cpptraj" !entry.RZE.unit.positions table dbl x dbl y dbl z -4.449700 -3.721200 -2.914700 -3.731900 -2.773500 -2.590400 -4.288800 -1.514500 -2.525700 -3.627100 -0.357500 -2.176200 -4.258600 0.700300 -2.123700 -2.259600 -0.471400 -1.879400 -1.633100 -1.703600 -1.904100 -2.310200 -2.832600 -2.246500 -1.570900 -4.160900 -2.273600 -5.266300 -1.433500 -2.741700 -0.577000 -1.761700 -1.670400 -2.045200 -4.853900 -1.577800 -1.626800 -4.586200 -3.276300 -0.523800 -4.034900 -1.995800 3.108300 -2.271600 -1.247700 3.686700 -1.927400 -2.578500 2.599400 -3.660100 -1.059000 1.837600 -1.296500 -1.026700 2.000300 0.111800 -0.902100 2.464800 0.511700 -1.805700 2.657600 0.328500 -0.057700 0.661400 0.837500 -0.680400 0.871000 1.892500 -0.492000 -0.187000 0.753200 -1.824100 -1.547700 0.747900 -1.391000 -0.157400 0.300600 0.502100 -0.174900 -0.791000 0.481900 -1.555100 0.824300 0.145200 -2.326900 0.179900 0.573100 -1.758700 2.184700 0.537900 0.280800 0.760800 1.781500 1.098300 0.286400 2.042800 -2.050800 1.634600 -1.784700 -1.569100 2.274200 1.496000 !entry.RZE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.RZE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "RZE" 1 35 1 "n" 0 !entry.RZE.unit.residuesPdbSequenceNumber array int 0 !entry.RZE.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RZE.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.RZS.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 1.166744 "OP1" "O2" 0 1 131072 13 8 -0.775638 "OP2" "O2" 0 1 131072 14 8 -0.775638 "O5'" "OS" 0 1 131072 15 8 -0.498667 "C5'" "CI" 0 1 131072 16 6 -0.072675 "H5'" "H1" 0 1 131072 17 1 0.156428 "H5''" "H1" 0 1 131072 18 1 0.156428 "C4'" "CT" 0 1 131072 19 6 0.128316 "H4'" "H1" 0 1 131072 20 1 0.015327 "O4'" "OS" 0 1 131072 21 8 -0.426288 "C1'" "CT" 0 1 131072 22 6 0.074242 "C3'" "CT" 0 1 131072 23 6 -0.042292 "H3'" "H1" 0 1 131072 24 1 0.214046 "C2'" "CT" 0 1 131072 25 6 0.192290 "H2'" "H1" 0 1 131072 26 1 0.030979 "O3'" "OS" 0 1 131072 27 8 -0.470091 "H1'" "H2" 0 1 131072 28 1 0.200915 "O2'" "OS" 0 1 131072 29 8 -0.372412 "CM2" "CT" 0 1 131072 30 6 -0.015282 "HM'1" "H1" 0 1 131072 31 1 0.072719 "HM'2" "H1" 0 1 131072 32 1 0.072719 "HM'3" "H1" 0 1 131072 33 1 0.072719 !entry.RZS.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.RZS.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RZS.unit.childsequence single int 2 !entry.RZS.unit.connect array int 12 27 !entry.RZS.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 15 1 12 13 1 12 14 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 28 1 23 25 1 23 27 1 23 24 1 25 29 1 25 26 1 29 30 1 30 31 1 30 32 1 30 33 1 !entry.RZS.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.RZS.unit.name single str "Cpptraj" !entry.RZS.unit.positions table dbl x dbl y dbl z 1.702900 1.659700 -0.935200 2.347600 2.742600 -1.501100 1.972900 3.166100 -2.427800 3.447000 3.289400 -0.915300 3.941300 4.134900 -1.373400 3.984400 2.772800 0.323500 4.973400 3.207900 0.909700 3.285300 1.708900 0.841800 3.622800 1.325000 1.706100 2.161700 1.127700 0.286300 1.651100 0.170800 0.871600 -2.900800 -0.044700 2.821700 -3.659700 1.235100 2.927700 -1.947200 -0.372100 3.920600 -2.015700 0.051500 1.462200 -2.616800 0.270600 0.181200 -3.163500 1.217100 0.181300 -3.331700 -0.527000 -0.037500 -1.591200 0.313600 -0.963700 -2.134100 0.414100 -1.904900 -0.699900 1.411300 -0.838800 0.473900 1.116100 -1.595600 -0.681800 -0.916900 -1.032400 -0.311300 -1.093600 -0.021200 0.504800 -0.405000 -1.872100 1.421000 -0.836400 -1.467100 -1.315800 -2.099900 -1.520300 0.378200 1.610300 -2.562700 0.487900 -0.708200 -3.279900 -0.654500 -0.339800 -4.054000 -0.476500 -0.606500 -5.096800 -0.843700 0.732500 -4.006700 -1.542100 -0.876600 -3.719300 !entry.RZS.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.RZS.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "RZS" 1 34 1 "n" 0 !entry.RZS.unit.residuesPdbSequenceNumber array int 0 !entry.RZS.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.RZS.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.SAR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.073865 "H5'" "H1" 0 1 131072 20 1 0.118711 "H5''" "H1" 0 1 131072 21 1 0.118711 "C4'" "CT" 0 1 131072 22 6 0.180299 "H4'" "H1" 0 1 131072 23 1 0.038103 "O4'" "OS" 0 1 131072 24 8 -0.546993 "C1'" "CT" 0 1 131072 25 6 -0.012114 "C3'" "CT" 0 1 131072 26 6 0.093599 "H3'" "H1" 0 1 131072 27 1 0.169395 "C2'" "CT" 0 1 131072 28 6 0.027000 "H2'" "H1" 0 1 131072 29 1 0.064494 "F2'" "F" 0 1 131072 30 9 -0.271635 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.612388 "H1'" "H2" 0 1 131072 33 1 0.190337 !entry.SAR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.SAR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SAR.unit.childsequence single int 2 !entry.SAR.unit.connect array int 15 0 !entry.SAR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 31 32 1 !entry.SAR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.SAR.unit.name single str "Cpptraj" !entry.SAR.unit.positions table dbl x dbl y dbl z 0.328000 -2.137800 0.477800 1.492800 -1.959700 1.161200 2.144200 -1.135200 0.900600 1.865300 -2.816000 2.173800 3.146400 -2.611300 2.903400 1.046900 -3.893500 2.536500 1.314000 -4.696100 3.429400 -0.126600 -4.046800 1.843500 -0.716800 -4.816600 2.102800 -0.563400 -3.238000 0.824200 -1.643500 -3.507800 0.302000 3.790400 -3.480800 2.765000 2.946800 -2.484600 3.968400 3.665900 -1.725700 2.535200 4.607600 1.763600 0.138500 5.469800 1.178600 -0.928700 4.951800 1.441100 1.553000 3.109800 1.182800 -0.100200 2.388400 1.419600 -1.313800 2.944700 1.016200 -2.162700 2.268100 2.494200 -1.469400 0.989800 0.776600 -1.307800 0.465400 1.072400 -2.219700 1.068100 -0.645100 -1.280800 -0.086600 -1.160600 -0.617600 0.136400 1.191400 -0.102700 0.759200 1.183000 0.796100 -0.865900 0.032500 -0.041000 -1.175500 -0.158400 0.988500 -1.981200 0.263600 -0.833000 -0.478900 2.473200 -0.303700 -1.039600 2.752000 0.470300 -0.733400 -1.665000 -1.343300 !entry.SAR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.SAR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "SAR" 1 34 1 "n" 0 !entry.SAR.unit.residuesPdbSequenceNumber array int 0 !entry.SAR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SAR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.SBE.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "HO5'" "HO" 0 1 131072 16 1 0.437230 "O5'" "OH" 0 1 131072 17 8 -0.640780 "C5'" "CI" 0 1 131072 18 6 -0.068808 "H5'" "H1" 0 1 131072 19 1 0.163216 "H5''" "H1" 0 1 131072 20 1 0.163216 "C4'" "CT" 0 1 131072 21 6 0.133884 "H4'" "H1" 0 1 131072 22 1 0.015993 "O4'" "OS" 0 1 131072 23 8 -0.403610 "C1'" "CT" 0 1 131072 24 6 0.021952 "C3'" "CT" 0 1 131072 25 6 -0.040042 "H3'" "H1" 0 1 131072 26 1 0.223334 "C2'" "CT" 0 1 131072 27 6 0.200634 "H2'" "H1" 0 1 131072 28 1 0.032323 "O3'" "OS" 0 1 131072 29 8 -0.545108 "H1'" "H2" 0 1 131072 30 1 0.230551 "O2'" "OS" 0 1 131072 31 8 -0.352601 "CM2" "CT" 0 1 131072 32 6 -0.014469 "HM'1" "H1" 0 1 131072 33 1 0.075875 "HM'2" "H1" 0 1 131072 34 1 0.075875 "HM'3" "H1" 0 1 131072 35 1 0.075875 !entry.SBE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.SBE.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SBE.unit.childsequence single int 2 !entry.SBE.unit.connect array int 0 29 !entry.SBE.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 24 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 17 18 1 18 21 1 18 19 1 18 20 1 21 23 1 21 25 1 21 22 1 23 24 1 24 27 1 24 30 1 25 27 1 25 29 1 25 26 1 27 31 1 27 28 1 31 32 1 32 33 1 32 34 1 32 35 1 !entry.SBE.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 !entry.SBE.unit.name single str "Cpptraj" !entry.SBE.unit.positions table dbl x dbl y dbl z -1.250400 -0.581500 0.442700 -1.075100 -1.943400 0.564600 -1.894000 -2.630200 0.737900 0.166700 -2.342500 0.458500 0.880300 -1.153300 0.252100 2.288100 -0.904700 0.050300 3.225000 -1.707000 0.015600 2.590700 0.431900 -0.139700 3.549300 0.665200 -0.319200 1.658600 1.419700 -0.141700 2.075700 2.643600 -0.349000 3.013700 2.904800 -0.084800 1.365100 3.357200 -0.418000 0.350200 1.236800 0.027400 0.017300 -0.075900 0.233900 -1.594900 -1.606400 4.569500 -1.990900 -1.348300 3.707200 -2.951700 -0.296500 3.890600 -2.487900 0.560500 4.388500 -3.768800 -0.640800 4.532300 -3.565900 0.202000 2.568800 -4.344500 0.925700 2.817400 -2.599600 0.879600 1.769900 -2.492100 0.243000 0.496400 -4.190200 -0.922700 1.722000 -3.671600 -1.849700 1.971400 -3.794500 -0.546600 0.281100 -3.583800 -1.459200 -0.278600 -5.594900 -1.103600 1.930700 -2.406200 0.993700 -0.293100 -4.762500 0.196400 -0.481700 -5.202700 1.455600 0.026400 -5.921700 1.889100 -0.669800 -4.369900 2.151500 0.132200 -5.697000 1.334300 0.990200 !entry.SBE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.SBE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "SBE" 1 36 1 "n" 0 !entry.SBE.unit.residuesPdbSequenceNumber array int 0 !entry.SBE.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SBE.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.SEU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "HO5'" "HO" 0 1 131072 13 1 0.437230 "O5'" "OH" 0 1 131072 14 8 -0.640780 "C5'" "CI" 0 1 131072 15 6 -0.059094 "H5'" "H1" 0 1 131072 16 1 0.143709 "H5''" "H1" 0 1 131072 17 1 0.143709 "C4'" "CT" 0 1 131072 18 6 0.218266 "H4'" "H1" 0 1 131072 19 1 0.046127 "O4'" "OS" 0 1 131072 20 8 -0.437612 "C1'" "CT" 0 1 131072 21 6 0.007783 "C3'" "CT" 0 1 131072 22 6 0.113309 "H3'" "H1" 0 1 131072 23 1 0.205066 "C2'" "CT" 0 1 131072 24 6 0.032685 "H2'" "H1" 0 1 131072 25 1 0.078075 "F2'" "F" 0 1 131072 26 9 -0.217317 "O3'" "OS" 0 1 131072 27 8 -0.525895 "H1'" "H2" 0 1 131072 28 1 0.239278 !entry.SEU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.SEU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SEU.unit.childsequence single int 2 !entry.SEU.unit.connect array int 0 27 !entry.SEU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 21 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 14 15 1 15 18 1 15 16 1 15 17 1 18 20 1 18 22 1 18 19 1 20 21 1 21 24 1 21 28 1 22 24 1 22 27 1 22 23 1 24 26 1 24 25 1 !entry.SEU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 !entry.SEU.unit.name single str "Cpptraj" !entry.SEU.unit.positions table dbl x dbl y dbl z 0.504700 -2.131100 0.268000 1.370900 -1.934400 1.319200 1.646900 -0.925300 1.604900 1.886100 -2.996900 1.987800 2.565000 -2.838400 2.812400 1.502900 -4.293300 1.546300 1.968600 -5.362700 2.132400 1.674000 -6.258200 1.776000 2.606800 -5.274600 2.906900 0.686000 -4.509000 0.535000 0.175100 -3.438400 -0.125900 -0.590900 -3.661300 -1.068000 3.837400 2.183600 -0.662200 3.011100 1.708500 -0.419100 2.020600 1.871700 -1.446800 2.423000 1.556100 -2.413500 1.742700 2.926200 -1.534100 0.735800 1.063900 -1.185400 0.009400 1.288100 -1.970100 0.994700 -0.331700 -1.196100 -0.060700 -0.981000 -0.498700 0.093500 1.344600 0.178800 0.885900 1.383300 0.930900 -0.740700 0.072000 0.394900 -0.729400 -0.218700 1.447200 -2.051400 0.220000 -0.030800 -0.685200 2.545600 0.199100 -0.806400 -1.340400 -1.217700 !entry.SEU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.SEU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "SEU" 1 29 1 "n" 0 !entry.SEU.unit.residuesPdbSequenceNumber array int 0 !entry.SEU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SEU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.SHC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.044939 "H5'" "H1" 0 1 131072 20 1 0.113778 "H5''" "H1" 0 1 131072 21 1 0.113778 "C4'" "CT" 0 1 131072 22 6 0.158705 "H4'" "H1" 0 1 131072 23 1 0.045977 "O4'" "OS" 0 1 131072 24 8 -0.529270 "C1'" "CT" 0 1 131072 25 6 -0.011451 "C3'" "CT" 0 1 131072 26 6 0.066696 "H3'" "H1" 0 1 131072 27 1 0.185875 "C2'" "CT" 0 1 131072 28 6 0.095030 "H2'" "H1" 0 1 131072 29 1 -0.003702 "O2'" "OS" 0 1 131072 30 8 -0.508109 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.649838 "H1'" "H2" 0 1 131072 33 1 0.201303 "C6'" "CT" 0 1 131072 34 6 0.132322 "H6'" "H1" 0 1 131072 35 1 0.026371 "H6''" "H1" 0 1 131072 36 1 0.026371 "C7'" "CT" 0 1 131072 37 6 0.165671 "H7'" "H1" 0 1 131072 38 1 0.036711 "O7'" "OS" 0 1 131072 39 8 -0.432265 "H7''" "H1" 0 1 131072 40 1 0.036711 "C8'" "CT" 0 1 131072 41 6 0.066712 "H8'1" "H1" 0 1 131072 42 1 0.038773 "H8'2" "H1" 0 1 131072 43 1 0.038773 "H8'3" "H1" 0 1 131072 44 1 0.038773 !entry.SHC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.SHC.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SHC.unit.childsequence single int 2 !entry.SHC.unit.connect array int 15 0 !entry.SHC.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.SHC.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.SHC.unit.name single str "Cpptraj" !entry.SHC.unit.positions table dbl x dbl y dbl z -1.821600 2.536300 0.497300 -3.048600 2.319600 1.047900 -3.603600 1.428600 0.785600 -3.606900 3.219700 1.928100 -4.952300 2.968300 2.513100 -2.921500 4.386700 2.288600 -3.357600 5.233900 3.066200 -1.684400 4.580900 1.730100 -1.190300 5.416600 1.986100 -1.064000 3.731700 0.848000 0.046600 4.054800 0.430500 -4.886700 2.972100 3.602000 -5.342600 2.002900 2.188500 -5.641800 3.752300 2.197200 -5.619800 -1.742900 0.419100 -6.423600 -1.469900 -0.807100 -6.137500 -1.210700 1.712000 -4.174500 -1.040800 0.195600 -3.318600 -1.403400 -0.891400 -3.825900 -1.223800 -1.841700 -3.078300 -2.467500 -0.833100 -1.997200 -0.613000 -0.894200 -1.355600 -1.009100 -1.685100 -2.209900 0.774600 -1.139000 -1.197000 1.515400 -0.450400 -1.236600 -0.697400 0.433700 -1.945400 -0.514300 1.246000 -0.301200 0.517100 0.306300 -0.029200 0.915100 1.287200 0.853900 0.281500 -0.504700 -0.569600 -1.961400 0.604400 -0.283800 -2.134000 1.546500 -0.562200 2.031500 -1.176800 2.039700 0.040000 0.250500 1.903900 -0.832900 0.889600 2.256400 0.908800 0.874700 3.231800 -0.216900 -0.688200 2.931300 -0.971200 -1.417100 4.386700 -0.706300 -0.002900 3.474000 0.699400 -1.230000 5.044300 0.282300 0.781100 5.941400 -0.150100 1.226100 4.394700 0.632700 1.584300 5.337400 1.127800 0.156200 !entry.SHC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.SHC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "SHC" 1 45 1 "n" 0 !entry.SHC.unit.residuesPdbSequenceNumber array int 0 !entry.SHC.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SHC.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.SJU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.894036 "OP1" "O2" 0 1 131072 14 8 -0.658772 "S2" "S" 0 1 131072 15 16 -0.710061 "O5'" "OS" 0 1 131072 16 8 -0.408403 "C5'" "CI" 0 1 131072 17 6 -0.046372 "H5'" "H1" 0 1 131072 18 1 0.110364 "H5''" "H1" 0 1 131072 19 1 0.110364 "C4'" "CT" 0 1 131072 20 6 0.153943 "H4'" "H1" 0 1 131072 21 1 0.044598 "O4'" "OS" 0 1 131072 22 8 -0.546144 "C1'" "CT" 0 1 131072 23 6 0.006596 "C3'" "CT" 0 1 131072 24 6 0.064695 "H3'" "H1" 0 1 131072 25 1 0.180297 "C2'" "CT" 0 1 131072 26 6 0.092178 "H2'" "H1" 0 1 131072 27 1 -0.003820 "O2'" "OS" 0 1 131072 28 8 -0.524308 "O3'" "OH" 0 1 131072 29 8 -0.400000 "HO3'" "HO" 0 1 131072 30 1 0.720358 "H1'" "H2" 0 1 131072 31 1 0.202771 "C6'" "CT" 0 1 131072 32 6 0.128351 "H6'" "H1" 0 1 131072 33 1 0.025580 "H6''" "H1" 0 1 131072 34 1 0.025580 "C7'" "CT" 0 1 131072 35 6 0.160699 "H7'" "H1" 0 1 131072 36 1 0.035609 "O7'" "OS" 0 1 131072 37 8 -0.446046 "H7''" "H1" 0 1 131072 38 1 0.035609 "C8'" "CT" 0 1 131072 39 6 0.064710 "H8'1" "H1" 0 1 131072 40 1 0.037610 "H8'2" "H1" 0 1 131072 41 1 0.037610 "H8'3" "H1" 0 1 131072 42 1 0.037610 !entry.SJU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.SJU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SJU.unit.childsequence single int 2 !entry.SJU.unit.connect array int 13 0 !entry.SJU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 31 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 32 1 29 30 1 32 35 1 32 33 1 32 34 1 35 37 1 35 36 1 35 38 1 37 39 1 39 40 1 39 41 1 39 42 1 !entry.SJU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 !entry.SJU.unit.name single str "Cpptraj" !entry.SJU.unit.positions table dbl x dbl y dbl z -0.249900 2.037900 -1.784900 0.301600 2.419300 -2.985300 0.662000 1.662000 -3.673900 0.398700 3.732300 -3.311700 0.837300 4.023500 -4.254500 -0.098400 4.676700 -2.374200 -0.031400 5.957300 -2.624600 -0.397300 6.594100 -1.934800 0.375100 6.277800 -3.488900 -0.650700 4.341900 -1.226500 -0.753800 3.022800 -0.909000 -1.279800 2.760300 0.176900 -5.397300 -0.413000 1.124300 -6.295300 -0.449500 -0.062300 -5.870500 1.287100 2.111100 -3.880200 -0.244400 0.580100 -3.234900 -1.282600 -0.155500 -3.800800 -1.498900 -1.063800 -3.208300 -2.191800 0.448900 -1.788300 -0.937400 -0.556500 -1.337300 -1.830400 -0.997700 -1.706900 0.120800 -1.503100 -0.356400 0.580200 -1.467300 -0.907800 -0.482800 0.611300 -1.446700 0.292700 1.161300 0.278800 0.174100 -0.117100 0.626600 1.041200 0.447700 1.355300 -0.743600 -0.322500 -0.551400 -1.578100 1.477000 0.242400 -1.381700 2.062200 0.193700 0.023700 -2.230100 2.554700 -0.111700 -0.777800 2.859600 0.668300 -0.079000 2.370600 0.357900 -1.745200 3.700600 -1.127400 -0.961200 3.310200 -1.982100 -1.515700 4.274800 -1.598900 0.262400 4.479300 -0.670000 -1.574700 5.113800 -0.646700 0.906800 5.556400 -1.100400 1.794700 4.541500 0.228600 1.216000 5.918000 -0.335900 0.237500 !entry.SJU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.SJU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "SJU" 1 43 1 "n" 0 !entry.SJU.unit.residuesPdbSequenceNumber array int 0 !entry.SJU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SJU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.SMW.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 0.053309 "H5'" "H1" 0 1 131072 20 1 0.064869 "H5''" "H1" 0 1 131072 21 1 0.064869 "C4'" "CT" 0 1 131072 22 6 0.101746 "H4'" "H1" 0 1 131072 23 1 0.112159 "O4'" "OS" 0 1 131072 24 8 -0.370638 "C1'" "CT" 0 1 131072 25 6 0.064391 "C3'" "CT" 0 1 131072 26 6 0.193174 "H3'" "H1" 0 1 131072 27 1 0.058755 "C2'" "CT" 0 1 131072 28 6 0.064009 "H2'" "H1" 0 1 131072 29 1 0.092861 "O2'" "OH" 0 1 131072 30 8 -0.641304 "O3'" "OS" 0 1 131072 31 8 -0.442371 "H1'" "H2" 0 1 131072 32 1 0.172347 "HO2'" "HO" 0 1 131072 33 1 0.399914 !entry.SMW.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.SMW.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SMW.unit.childsequence single int 2 !entry.SMW.unit.connect array int 15 31 !entry.SMW.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 !entry.SMW.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.SMW.unit.name single str "Cpptraj" !entry.SMW.unit.positions table dbl x dbl y dbl z -4.499300 -3.624000 -3.155700 -3.777300 -2.711500 -2.750300 -4.316500 -1.449700 -2.621200 -3.648400 -0.328900 -2.178900 -4.263900 0.734500 -2.078100 -2.292700 -0.484900 -1.849500 -1.683200 -1.723100 -1.937800 -2.367000 -2.816400 -2.371900 -1.647300 -4.152800 -2.466900 -5.285700 -1.338200 -2.860200 -0.634700 -1.813600 -1.682800 -2.152100 -4.882000 -1.832000 -1.682100 -4.510400 -3.496800 -0.606400 -4.065100 -2.153500 3.098000 -2.274600 -1.359900 4.006600 -2.155000 -0.187700 4.119500 -1.507600 -2.927200 1.822600 -1.316100 -1.088100 1.976300 0.070300 -0.807800 2.462400 0.567100 -1.648600 2.603600 0.196000 0.076200 0.627700 0.758100 -0.548200 0.814100 1.802300 -0.290000 -0.218800 0.720100 -1.693800 -1.578500 0.687200 -1.260600 -0.175900 0.124700 0.591600 -0.163000 -0.962300 0.496700 -1.587400 0.641800 0.278000 -2.341000 -0.056800 0.651400 -1.826100 1.961900 0.777000 0.277200 0.498200 1.890100 -2.075800 1.606500 -1.580800 -1.673600 1.964500 1.742900 !entry.SMW.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.SMW.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "SMW" 1 34 1 "n" 0 !entry.SMW.unit.residuesPdbSequenceNumber array int 0 !entry.SMW.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SMW.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.SNJ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 -0.060350 "H5'" "H1" 0 1 131072 18 1 0.141585 "H5''" "H1" 0 1 131072 19 1 0.141585 "C4'" "CT" 0 1 131072 20 6 0.215039 "H4'" "H1" 0 1 131072 21 1 0.045445 "O4'" "OS" 0 1 131072 22 8 -0.446909 "C1'" "CT" 0 1 131072 23 6 0.078309 "C3'" "CT" 0 1 131072 24 6 0.111633 "H3'" "H1" 0 1 131072 25 1 0.202034 "C2'" "CT" 0 1 131072 26 6 0.032202 "H2'" "H1" 0 1 131072 27 1 0.076921 "F2'" "F" 0 1 131072 28 9 -0.221934 "O3'" "OS" 0 1 131072 29 8 -0.537067 "H1'" "H2" 0 1 131072 30 1 0.209598 !entry.SNJ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.SNJ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SNJ.unit.childsequence single int 2 !entry.SNJ.unit.connect array int 0 29 !entry.SNJ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 23 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 !entry.SNJ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.SNJ.unit.name single str "Cpptraj" !entry.SNJ.unit.positions table dbl x dbl y dbl z -3.575700 0.443800 0.084600 -2.358300 0.253600 0.096700 -1.543200 1.224000 0.635000 -0.170100 1.166700 0.731200 0.416800 2.123000 1.241800 0.458200 0.020400 0.203600 -0.297200 -1.010200 -0.327600 -1.654400 -0.929400 -0.398400 -2.439300 -2.087200 -0.996400 -1.989500 2.047400 0.997300 0.199600 -1.901600 -0.694700 -3.137700 -2.473300 -0.252800 -3.011800 -1.731500 -1.854000 -1.777500 -2.892300 -1.317400 3.304400 1.642700 4.865200 3.077200 1.527900 3.915000 3.938000 0.551600 3.308500 3.874900 -0.396400 3.850100 4.977100 0.889900 3.360300 3.608400 0.271700 1.829600 4.360700 -0.413000 1.430100 2.328000 -0.324300 1.671700 1.941700 -0.147500 0.312700 3.571000 1.525400 0.948200 2.984500 2.287400 1.468400 2.767800 1.020800 -0.260400 2.133200 1.814600 -0.656000 3.583600 0.532500 -1.270200 4.870200 2.020400 0.603700 2.234200 -1.042700 -0.245300 !entry.SNJ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.SNJ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "SNJ" 1 31 1 "n" 0 !entry.SNJ.unit.residuesPdbSequenceNumber array int 0 !entry.SNJ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SNJ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.SRK.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CJ" 0 1 131072 20 6 -0.008445 "H5'" "H1" 0 1 131072 21 1 0.058513 "H5''" "H1" 0 1 131072 22 1 0.058513 "C4'" "CT" 0 1 131072 23 6 0.126417 "H4'" "H1" 0 1 131072 24 1 0.091262 "O4'" "OS" 0 1 131072 25 8 -0.451764 "C1'" "CT" 0 1 131072 26 6 -0.011125 "C3'" "C7" 0 1 131072 27 6 0.055332 "H3'" "H1" 0 1 131072 28 1 0.076440 "C2'" "CT" 0 1 131072 29 6 -0.104526 "H2'" "HC" 0 1 131072 30 1 0.055720 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.531138 "H1'" "H2" 0 1 131072 33 1 0.175239 "H2''" "HC" 0 1 131072 34 1 0.055720 !entry.SRK.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.SRK.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SRK.unit.childsequence single int 2 !entry.SRK.unit.connect array int 16 0 !entry.SRK.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 30 1 29 34 1 31 32 1 !entry.SRK.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.SRK.unit.name single str "Cpptraj" !entry.SRK.unit.positions table dbl x dbl y dbl z 2.536800 -0.888600 -1.211900 2.584000 0.403700 -1.683200 1.690400 1.012700 -1.615700 3.717500 0.904100 -2.240100 3.738500 2.334800 -2.763700 4.847400 0.005700 -2.294800 6.009200 0.349900 -2.807400 6.750100 -0.334800 -2.804000 6.144800 1.274700 -3.187000 4.825800 -1.236000 -1.833700 3.676400 -1.707700 -1.277800 3.688200 -2.857500 -0.829900 2.773700 2.822600 -2.614800 3.972400 2.332000 -3.829400 4.506700 2.905700 -2.239900 -1.342600 3.018700 -1.049500 -0.173200 3.933100 -0.947700 -2.547200 3.508000 0.499300 -0.795700 1.523200 -0.776700 -1.636700 0.385900 -0.934300 -1.935400 0.294400 -1.980200 -2.539000 0.519100 -0.334600 -0.958500 -0.926800 -0.494500 -1.688400 -1.732400 -0.599500 0.163900 -1.205300 -1.333400 1.315100 -1.390800 -0.521400 -0.459300 -0.881100 0.964300 -0.905300 -0.051100 1.518300 1.040000 -0.664500 0.797000 1.250700 0.402100 0.714800 -0.681900 -2.119400 1.643400 -1.619000 -2.211200 1.943000 1.415400 -2.458100 -0.301600 1.611200 -1.098700 1.618800 !entry.SRK.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.SRK.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "SRK" 1 35 1 "n" 0 !entry.SRK.unit.residuesPdbSequenceNumber array int 0 !entry.SRK.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SRK.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.STS.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.046810 "H5'" "H1" 0 1 131072 20 1 0.109320 "H5''" "H1" 0 1 131072 21 1 0.109320 "C4'" "CT" 0 1 131072 22 6 0.152487 "H4'" "H1" 0 1 131072 23 1 0.044176 "O4'" "OS" 0 1 131072 24 8 -0.551303 "C1'" "CT" 0 1 131072 25 6 0.066720 "C3'" "CT" 0 1 131072 26 6 0.064083 "H3'" "H1" 0 1 131072 27 1 0.178592 "C2'" "CT" 0 1 131072 28 6 0.091306 "H2'" "H1" 0 1 131072 29 1 -0.003857 "O2'" "OS" 0 1 131072 30 8 -0.529261 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.711948 "H1'" "H2" 0 1 131072 33 1 0.178580 "C6'" "CT" 0 1 131072 34 6 0.127137 "H6'" "H1" 0 1 131072 35 1 0.025338 "H6''" "H1" 0 1 131072 36 1 0.025338 "C7'" "CT" 0 1 131072 37 6 0.159180 "H7'" "H1" 0 1 131072 38 1 0.035272 "O7'" "OS" 0 1 131072 39 8 -0.450260 "H7''" "H1" 0 1 131072 40 1 0.035272 "C8'" "CT" 0 1 131072 41 6 0.064098 "H8'1" "H1" 0 1 131072 42 1 0.037254 "H8'2" "H1" 0 1 131072 43 1 0.037254 "H8'3" "H1" 0 1 131072 44 1 0.037254 !entry.STS.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.STS.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.STS.unit.childsequence single int 2 !entry.STS.unit.connect array int 15 0 !entry.STS.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.STS.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.STS.unit.name single str "Cpptraj" !entry.STS.unit.positions table dbl x dbl y dbl z -0.460500 5.931000 -2.775900 -0.431000 4.720800 -2.545400 -0.923700 4.265400 -1.343200 -0.968800 2.950800 -0.930900 -1.445100 2.710200 0.181100 -0.436300 1.990700 -1.815200 0.046700 2.368500 -3.054700 0.069000 3.674500 -3.437100 0.616300 4.039900 -4.808500 -1.289500 4.952600 -0.709000 0.412100 1.608600 -3.736000 -0.159500 4.545600 -5.384900 1.458500 4.723200 -4.691700 0.946900 3.154800 -5.353100 -5.385300 -0.394500 1.299600 -6.625000 -0.993200 -0.182300 -5.356700 -1.516800 2.277100 -3.894300 -0.256300 0.674000 -3.251000 -1.339000 0.002700 -3.834500 -1.633900 -0.870800 -3.191700 -2.197700 0.674100 -1.823800 -0.995700 -0.460200 -1.373500 -1.899000 -0.880000 -1.797100 0.024200 -1.450600 -0.465900 0.537400 -1.464600 -0.916100 -0.482000 0.661600 -1.457900 0.290400 1.212900 0.224000 0.190700 -0.123400 0.557500 1.085800 0.405200 1.327200 -0.696200 -0.328400 -0.495100 -1.542400 1.541000 0.329400 -1.316300 2.068700 0.084100 -0.010900 -2.232400 2.487000 -0.039900 -0.847600 2.785300 0.776800 -0.189000 2.253800 0.385500 -1.824800 3.663400 -1.020100 -1.032300 3.286800 -1.909400 -1.540300 4.296200 -1.422500 0.187200 4.403100 -0.558900 -1.689800 5.120100 -0.416100 0.765300 5.608900 -0.818200 1.653800 4.526000 0.449300 1.061300 5.889100 -0.102700 0.056800 !entry.STS.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.STS.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "STS" 1 45 1 "n" 0 !entry.STS.unit.residuesPdbSequenceNumber array int 0 !entry.STS.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.STS.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.SWU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.072611 "H5'" "H1" 0 1 131072 20 1 0.156540 "H5''" "H1" 0 1 131072 21 1 0.156540 "C4'" "CT" 0 1 131072 22 6 0.128407 "H4'" "H1" 0 1 131072 23 1 0.015338 "O4'" "OS" 0 1 131072 24 8 -0.425916 "C1'" "CT" 0 1 131072 25 6 0.074294 "C3'" "CT" 0 1 131072 26 6 -0.042255 "H3'" "H1" 0 1 131072 27 1 0.214198 "C2'" "CT" 0 1 131072 28 6 0.192427 "H2'" "H1" 0 1 131072 29 1 0.031001 "O3'" "OS" 0 1 131072 30 8 -0.469681 "H1'" "H2" 0 1 131072 31 1 0.198853 "O2'" "OS" 0 1 131072 32 8 -0.372088 "CM2" "CT" 0 1 131072 33 6 -0.015269 "HM'1" "H1" 0 1 131072 34 1 0.072771 "HM'2" "H1" 0 1 131072 35 1 0.072771 "HM'3" "H1" 0 1 131072 36 1 0.072771 !entry.SWU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.SWU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SWU.unit.childsequence single int 2 !entry.SWU.unit.connect array int 15 30 !entry.SWU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 32 1 28 29 1 32 33 1 33 34 1 33 35 1 33 36 1 !entry.SWU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 !entry.SWU.unit.name single str "Cpptraj" !entry.SWU.unit.positions table dbl x dbl y dbl z 4.836300 3.485000 -0.142300 3.750900 3.008100 -0.478200 3.146400 2.091700 0.351900 1.937300 1.468400 0.129700 1.525700 0.691000 0.991600 1.274200 1.778700 -1.074700 1.797500 2.727400 -1.936200 2.989900 3.333500 -1.683800 3.525400 4.363200 -2.667100 3.625500 1.860900 1.203700 1.247100 2.998300 -2.830500 3.655500 5.318100 -2.156000 4.497600 4.037000 -3.038900 2.847400 4.498500 -3.510300 -2.534100 -0.986600 2.913000 -2.698400 0.249100 3.732100 -1.533100 -1.991600 3.373400 -2.055300 -0.507300 1.435700 -2.848400 0.370000 0.629700 -3.028600 1.307800 1.162000 -3.821100 -0.086500 0.426700 -2.185800 0.707100 -0.717800 -2.935200 1.209800 -1.333100 -1.094500 1.610000 -0.541400 -0.053500 1.170000 -1.400800 -1.670000 -0.536300 -1.480100 -1.974700 -1.455100 -0.973500 -0.148000 -0.361600 -1.349700 0.103800 -0.698700 -0.345300 -2.155100 -0.501900 -2.822900 -0.326200 1.456700 -2.418400 0.669100 -1.131700 -2.246600 0.881300 -0.628200 -3.563400 1.462200 -1.356000 -4.131700 1.447700 0.303100 -3.533700 -0.060500 -0.465900 -4.086100 !entry.SWU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.SWU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "SWU" 1 37 1 "n" 0 !entry.SWU.unit.residuesPdbSequenceNumber array int 0 !entry.SWU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SWU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.SWW.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.893844 "S1" "S" 0 1 131072 13 16 -0.709805 "OP2" "O2" 0 1 131072 14 8 -0.658489 "O5'" "OS" 0 1 131072 15 8 -0.408750 "C5'" "CI" 0 1 131072 16 6 -0.046832 "H5'" "H1" 0 1 131072 17 1 0.109265 "H5''" "H1" 0 1 131072 18 1 0.109265 "C4'" "CT" 0 1 131072 19 6 0.152411 "H4'" "H1" 0 1 131072 20 1 0.044154 "O4'" "OS" 0 1 131072 21 8 -0.551572 "C1'" "CT" 0 1 131072 22 6 0.066687 "C3'" "CT" 0 1 131072 23 6 0.064051 "H3'" "H1" 0 1 131072 24 1 0.178503 "C2'" "CT" 0 1 131072 25 6 0.091261 "H2'" "H1" 0 1 131072 26 1 -0.003858 "O2'" "OS" 0 1 131072 27 8 -0.529519 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.711528 "H1'" "H2" 0 1 131072 30 1 0.180470 "C6'" "CT" 0 1 131072 31 6 0.127074 "H6'" "H1" 0 1 131072 32 1 0.025325 "H6''" "H1" 0 1 131072 33 1 0.025325 "C7'" "CT" 0 1 131072 34 6 0.159100 "H7'" "H1" 0 1 131072 35 1 0.035255 "O7'" "OS" 0 1 131072 36 8 -0.450480 "H7''" "H1" 0 1 131072 37 1 0.035255 "C8'" "CT" 0 1 131072 38 6 0.064066 "H8'1" "H1" 0 1 131072 39 1 0.037236 "H8'2" "H1" 0 1 131072 40 1 0.037236 "H8'3" "H1" 0 1 131072 41 1 0.037236 !entry.SWW.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.SWW.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SWW.unit.childsequence single int 2 !entry.SWW.unit.connect array int 12 0 !entry.SWW.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 30 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 27 31 1 28 29 1 31 34 1 31 32 1 31 33 1 34 36 1 34 35 1 34 37 1 36 38 1 38 39 1 38 40 1 38 41 1 !entry.SWW.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 !entry.SWW.unit.name single str "Cpptraj" !entry.SWW.unit.positions table dbl x dbl y dbl z -0.320400 2.109300 -1.741900 0.228300 2.544400 -2.931400 0.625300 1.817500 -3.632800 0.278400 3.868900 -3.236800 0.714600 4.193900 -4.171100 -0.246500 4.874800 -2.340400 -0.233600 6.087400 -2.541700 -0.797700 4.371900 -1.185800 -1.182300 5.039000 -0.541600 -0.876500 3.036600 -0.838100 -1.405700 2.745000 0.237800 -5.373400 -0.363200 1.121800 -6.575200 -0.882300 -0.420100 -5.384500 -1.527600 2.049200 -3.863600 -0.214900 0.545600 -3.211300 -1.275300 -0.152000 -3.772800 -1.528400 -1.052600 -3.177600 -2.161400 0.484700 -1.769400 -0.925900 -0.561300 -1.315000 -1.814500 -1.007300 -1.709300 0.134900 -1.506000 -0.375300 0.641700 -1.460400 -0.888600 -0.468300 0.605400 -1.440500 0.281800 1.177200 0.275600 0.231500 -0.118400 0.598500 1.100500 0.458500 1.379100 -0.652300 -0.332800 -0.496200 -1.570000 1.446500 0.314400 -1.372600 2.006200 0.191400 0.126000 -2.238600 2.558400 0.017900 -0.785600 2.839900 0.803200 -0.082900 2.359300 0.486500 -1.750500 3.734400 -0.961800 -0.974700 3.368900 -1.826300 -1.531200 4.325600 -1.419400 0.246200 4.497400 -0.478800 -1.588400 5.137500 -0.444500 0.891300 5.595000 -0.887000 1.777300 4.540300 0.412700 1.204200 5.930900 -0.108300 0.221200 !entry.SWW.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.SWW.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "SWW" 1 42 1 "n" 0 !entry.SWW.unit.residuesPdbSequenceNumber array int 0 !entry.SWW.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.SWW.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.TBA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CJ" 0 1 131072 17 6 -0.006356 "H5'" "H1" 0 1 131072 18 1 0.081346 "H5''" "H1" 0 1 131072 19 1 0.081346 "C4'" "CT" 0 1 131072 20 6 0.175747 "H4'" "H1" 0 1 131072 21 1 0.126874 "O4'" "OS" 0 1 131072 22 8 -0.339991 "C1'" "CT" 0 1 131072 23 6 -0.010878 "C3'" "C7" 0 1 131072 24 6 0.076923 "H3'" "H1" 0 1 131072 25 1 0.106268 "C2'" "CT" 0 1 131072 26 6 -0.078665 "H2'" "HC" 0 1 131072 27 1 0.077462 "O3'" "OS" 0 1 131072 28 8 -0.590246 "H1'" "H2" 0 1 131072 29 1 0.210796 "H2''" "HC" 0 1 131072 30 1 0.077462 !entry.TBA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.TBA.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TBA.unit.childsequence single int 2 !entry.TBA.unit.connect array int 0 28 !entry.TBA.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 23 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 29 1 24 26 1 24 28 1 24 25 1 26 27 1 26 30 1 !entry.TBA.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.TBA.unit.name single str "Cpptraj" !entry.TBA.unit.positions table dbl x dbl y dbl z -0.792100 0.193400 0.500600 -0.044700 -0.381100 -0.481300 -0.536300 -0.766200 -1.366700 1.324800 -0.481600 -0.367800 2.128700 -1.121000 -1.445100 1.987200 0.020300 0.760500 3.204700 -0.029400 0.927300 1.213500 0.604100 1.731200 1.685800 0.966700 2.539900 -0.151800 0.736400 1.691100 -0.705400 1.288400 2.640000 2.798700 -0.383600 -1.889500 1.482400 -1.526100 -2.224500 2.724600 -1.933600 -1.026700 -3.088600 -1.205400 -4.050700 -3.032400 -0.734200 -3.190400 -4.074600 -1.184000 -2.317700 -3.992200 -2.263900 -2.173000 -5.045100 -0.983100 -2.778000 -4.049800 -0.508400 -0.931000 -4.907600 -0.867200 -0.358200 -2.848800 -0.856900 -0.243500 -2.299700 0.315300 0.338600 -4.110700 1.031700 -1.006700 -4.340700 1.368200 -2.021300 -2.693200 1.441200 -0.616700 -2.051800 1.440500 -1.499400 -5.047100 1.574600 -0.075600 -2.789900 0.498500 1.301700 -2.666000 2.415700 -0.126800 !entry.TBA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.TBA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "TBA" 1 31 1 "n" 0 !entry.TBA.unit.residuesPdbSequenceNumber array int 0 !entry.TBA.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TBA.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.TBR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.046064 "H5'" "H1" 0 1 131072 20 1 0.111096 "H5''" "H1" 0 1 131072 21 1 0.111096 "C4'" "CT" 0 1 131072 22 6 0.154965 "H4'" "H1" 0 1 131072 23 1 0.044894 "O4'" "OS" 0 1 131072 24 8 -0.542523 "C1'" "CT" 0 1 131072 25 6 -0.011738 "C3'" "CT" 0 1 131072 26 6 0.065124 "H3'" "H1" 0 1 131072 27 1 0.181494 "C2'" "CT" 0 1 131072 28 6 0.092790 "H2'" "H1" 0 1 131072 29 1 -0.003795 "O2'" "OS" 0 1 131072 30 8 -0.520832 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.725578 "H1'" "H2" 0 1 131072 33 1 0.196559 "C6'" "CT" 0 1 131072 34 6 0.129203 "H6'" "H1" 0 1 131072 35 1 0.025749 "H6''" "H1" 0 1 131072 36 1 0.025749 "C7'" "CT" 0 1 131072 37 6 0.161766 "H7'" "H1" 0 1 131072 38 1 0.035846 "O7'" "OS" 0 1 131072 39 8 -0.443089 "H7''" "H1" 0 1 131072 40 1 0.035846 "C8'" "CT" 0 1 131072 41 6 0.065139 "H8'1" "H1" 0 1 131072 42 1 0.037860 "H8'2" "H1" 0 1 131072 43 1 0.037860 "H8'3" "H1" 0 1 131072 44 1 0.037860 !entry.TBR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.TBR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TBR.unit.childsequence single int 2 !entry.TBR.unit.connect array int 15 0 !entry.TBR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.TBR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.TBR.unit.name single str "Cpptraj" !entry.TBR.unit.positions table dbl x dbl y dbl z -1.812700 2.514200 0.504500 -3.023700 2.342600 1.104100 -3.598400 1.448300 0.901700 -3.540500 3.292900 1.957300 -4.871500 3.094600 2.594200 -2.824400 4.462300 2.243100 -3.221200 5.350700 2.995400 -1.603700 4.610100 1.636800 -1.088600 5.448000 1.838400 -1.026200 3.712100 0.774100 0.074000 3.998900 0.305800 -4.758700 3.066600 3.678900 -5.327000 2.160900 2.262500 -5.532200 3.921100 2.328500 -5.594900 -1.935000 0.574100 -6.701300 -1.792600 -1.112600 -5.289300 -3.382700 0.734200 -4.189900 -1.167900 0.309100 -3.332200 -1.518900 -0.777200 -3.851000 -1.365600 -1.724500 -3.066100 -2.575000 -0.704800 -2.032300 -0.696900 -0.798100 -1.393900 -1.077000 -1.599300 -2.282300 0.685200 -1.034300 -1.236200 1.440200 -0.414000 -1.248500 -0.758900 0.517500 -1.945500 -0.572500 1.339600 -0.327300 0.463400 0.356800 -0.052100 0.883000 1.328000 0.823600 0.216000 -0.457600 -0.563700 -2.017300 0.687200 -0.256800 -2.197400 1.630100 -0.619400 1.911100 -1.185000 2.030500 0.079900 0.291100 1.938900 -0.746700 0.996600 2.221000 1.001300 0.844800 3.219300 -0.200100 -0.646200 2.935700 -1.010900 -1.319000 4.399600 -0.604200 0.052300 3.423300 0.685400 -1.251400 5.030800 0.455500 0.761600 5.947900 0.084500 1.221100 4.378400 0.834600 1.549400 5.286200 1.268400 0.079400 !entry.TBR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.TBR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "TBR" 1 45 1 "n" 0 !entry.TBR.unit.residuesPdbSequenceNumber array int 0 !entry.TBR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TBR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.TLC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.076511 "H5'" "H1" 0 1 131072 20 1 0.114233 "H5''" "H1" 0 1 131072 21 1 0.114233 "C4'" "CT" 0 1 131072 22 6 0.173498 "H4'" "H1" 0 1 131072 23 1 0.036666 "O4'" "OS" 0 1 131072 24 8 -0.566587 "C1'" "CT" 0 1 131072 25 6 -0.012548 "C3'" "CT" 0 1 131072 26 6 0.090068 "H3'" "H1" 0 1 131072 27 1 0.163004 "C2'" "CT" 0 1 131072 28 6 0.025981 "H2'" "H1" 0 1 131072 29 1 0.062061 "F2'" "F" 0 1 131072 30 9 -0.281366 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.682548 "H1'" "H2" 0 1 131072 33 1 0.183157 !entry.TLC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.TLC.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TLC.unit.childsequence single int 2 !entry.TLC.unit.connect array int 15 0 !entry.TLC.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 31 32 1 !entry.TLC.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.TLC.unit.name single str "Cpptraj" !entry.TLC.unit.positions table dbl x dbl y dbl z 0.310500 -2.115900 0.476900 1.474800 -1.946900 1.163400 2.141900 -1.138600 0.893200 1.827900 -2.792600 2.191500 3.109200 -2.597900 2.923100 0.989000 -3.849200 2.568400 1.237800 -4.641000 3.476100 -0.183500 -3.993900 1.872100 -0.788300 -4.748900 2.141300 -0.601200 -3.195100 0.836900 -1.683300 -3.455800 0.314100 3.731600 -3.487400 2.817100 2.906400 -2.431400 3.981900 3.653500 -1.738500 2.530000 4.622000 1.681000 0.203900 5.151800 1.029600 2.042700 5.524800 0.973400 -0.744300 3.118400 1.140500 -0.063600 2.432700 1.396900 -1.289100 3.003400 0.988500 -2.125400 2.334800 2.474300 -1.437800 1.025300 0.775100 -1.314100 0.525700 1.081700 -2.236400 1.083400 -0.648200 -1.292200 -0.082600 -1.150100 -0.637300 0.151000 1.201000 -0.126900 0.753500 1.185500 0.785700 -0.865300 0.053300 -0.086900 -1.203600 -0.130800 0.934900 -1.957600 0.292900 -0.908600 -0.443300 2.492700 -0.345700 -1.015400 2.801600 0.418100 -0.721900 -1.661400 -1.364500 !entry.TLC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.TLC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "TLC" 1 34 1 "n" 0 !entry.TLC.unit.residuesPdbSequenceNumber array int 0 !entry.TLC.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TLC.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.TNS.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.075427 "H5'" "H1" 0 1 131072 20 1 0.116069 "H5''" "H1" 0 1 131072 21 1 0.116069 "C4'" "CT" 0 1 131072 22 6 0.176285 "H4'" "H1" 0 1 131072 23 1 0.037255 "O4'" "OS" 0 1 131072 24 8 -0.558556 "C1'" "CT" 0 1 131072 25 6 0.064196 "C3'" "CT" 0 1 131072 26 6 0.091515 "H3'" "H1" 0 1 131072 27 1 0.165624 "C2'" "CT" 0 1 131072 28 6 0.026399 "H2'" "H1" 0 1 131072 29 1 0.063058 "F2'" "F" 0 1 131072 30 9 -0.277377 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.591498 "H1'" "H2" 0 1 131072 33 1 0.171825 !entry.TNS.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.TNS.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TNS.unit.childsequence single int 2 !entry.TNS.unit.connect array int 15 0 !entry.TNS.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 31 32 1 !entry.TNS.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.TNS.unit.name single str "Cpptraj" !entry.TNS.unit.positions table dbl x dbl y dbl z 0.993600 -5.012500 3.078100 0.820100 -4.116000 2.250500 -0.274400 -4.190600 1.416000 -0.613200 -3.271000 0.447200 -1.648000 -3.439400 -0.202500 0.247100 -2.174100 0.284300 1.358200 -2.020700 1.092700 1.666600 -2.938700 2.048400 2.907400 -2.733700 2.903100 -0.887100 -4.978000 1.531600 2.006100 -1.166300 0.933700 2.619000 -2.682200 3.953700 3.581300 -3.581100 2.772100 3.428000 -1.815500 2.628800 4.742300 1.535300 -0.050800 5.504400 0.937200 -1.185000 5.154500 1.155300 1.330900 3.202100 1.045200 -0.211500 2.415800 1.385100 -1.357900 2.894000 1.005000 -2.263400 2.342800 2.471700 -1.446100 0.988100 0.813400 -1.293800 0.422200 1.200300 -2.144800 0.985300 -0.608300 -1.373700 -0.156600 -1.100700 -0.672000 0.239300 1.190500 -0.008700 0.920000 1.100500 0.842000 -0.816200 0.079800 0.061300 -1.040400 -0.174600 1.099300 -1.985800 0.425400 -0.600800 -0.320800 2.509200 -0.090800 -0.814900 2.760200 0.733800 -0.877500 -1.505800 -1.389000 !entry.TNS.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.TNS.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "TNS" 1 34 1 "n" 0 !entry.TNS.unit.residuesPdbSequenceNumber array int 0 !entry.TNS.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TNS.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.TRP.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.074759 "H5'" "H1" 0 1 131072 21 1 0.117199 "H5''" "H1" 0 1 131072 22 1 0.117199 "C4'" "CT" 0 1 131072 23 6 0.178003 "H4'" "H1" 0 1 131072 24 1 0.037618 "O4'" "OS" 0 1 131072 25 8 -0.553609 "C1'" "CT" 0 1 131072 26 6 0.018369 "C3'" "CT" 0 1 131072 27 6 0.092406 "H3'" "H1" 0 1 131072 28 1 0.167237 "C2'" "CT" 0 1 131072 29 6 0.026656 "H2'" "H1" 0 1 131072 30 1 0.063672 "F2'" "F" 0 1 131072 31 9 -0.274921 "O3'" "OH" 0 1 131072 32 8 -0.400000 "HO3'" "HO" 0 1 131072 33 1 0.600438 "H1'" "H2" 0 1 131072 34 1 0.192926 !entry.TRP.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.TRP.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TRP.unit.childsequence single int 2 !entry.TRP.unit.connect array int 16 0 !entry.TRP.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 32 33 1 !entry.TRP.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.TRP.unit.name single str "Cpptraj" !entry.TRP.unit.positions table dbl x dbl y dbl z -0.026800 -2.041800 0.158700 0.573800 -2.146200 1.394300 0.737000 -1.294000 2.041400 0.935000 -3.360700 1.722200 0.551600 -4.129700 0.614000 0.663400 -5.544400 0.348000 1.139900 -6.436400 1.055400 0.142200 -5.918800 -0.877600 0.160800 -6.894900 -1.106400 -0.425400 -5.046100 -1.749800 -0.895200 -5.533400 -2.871100 -0.483000 -6.364800 -3.267000 -1.378700 -4.886500 -3.476700 -0.561900 -3.737500 -1.543000 -0.041500 -3.329200 -0.342500 4.595300 0.087200 0.375000 5.162700 -0.509400 -0.868700 4.789800 -0.662300 1.649300 2.989400 0.193200 0.152500 2.419700 1.037200 -0.853100 2.809900 0.761000 -1.835400 2.698200 2.076500 -0.662300 0.882000 0.955700 -0.907600 0.533400 1.725200 -1.600700 0.434000 -0.301500 -1.417500 -0.562600 -0.842800 -0.548800 0.212600 1.209600 0.454800 0.881400 0.877900 1.252500 -1.012100 0.286500 0.390800 -1.274700 -0.095800 1.379000 -2.112700 0.919500 -0.169100 -0.131500 2.593900 0.618900 -0.572700 2.775000 1.491700 -1.429200 -1.173600 -1.129600 !entry.TRP.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.TRP.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "TRP" 1 35 1 "n" 0 !entry.TRP.unit.residuesPdbSequenceNumber array int 0 !entry.TRP.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TRP.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.TRR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.040965 "H5'" "H1" 0 1 131072 21 1 0.123248 "H5''" "H1" 0 1 131072 22 1 0.123248 "C4'" "CT" 0 1 131072 23 6 0.171914 "H4'" "H1" 0 1 131072 24 1 0.049804 "O4'" "OS" 0 1 131072 25 8 -0.482468 "C1'" "CT" 0 1 131072 26 6 -0.008034 "C3'" "CT" 0 1 131072 27 6 0.072247 "H3'" "H1" 0 1 131072 28 1 0.201345 "C2'" "CT" 0 1 131072 29 6 0.102939 "H2'" "H1" 0 1 131072 30 1 -0.003375 "O2'" "OS" 0 1 131072 31 8 -0.463178 "O3'" "OS" 0 1 131072 32 8 -0.374333 "H1'" "H2" 0 1 131072 33 1 0.252013 "C6'" "CT" 0 1 131072 34 6 0.143335 "H6'" "H1" 0 1 131072 35 1 0.028566 "H6''" "H1" 0 1 131072 36 1 0.028566 "C7'" "CT" 0 1 131072 37 6 0.179460 "H7'" "H1" 0 1 131072 38 1 0.039766 "O7'" "OS" 0 1 131072 39 8 -0.394040 "H7''" "H1" 0 1 131072 40 1 0.039766 "C8'" "CT" 0 1 131072 41 6 0.072264 "H8'1" "H1" 0 1 131072 42 1 0.042001 "H8'2" "H1" 0 1 131072 43 1 0.042001 "H8'3" "H1" 0 1 131072 44 1 0.042001 !entry.TRR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.TRR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TRR.unit.childsequence single int 2 !entry.TRR.unit.connect array int 16 32 !entry.TRR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 34 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.TRR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.TRR.unit.name single str "Cpptraj" !entry.TRR.unit.positions table dbl x dbl y dbl z -0.413600 2.107000 -2.046000 -0.058900 2.488300 -3.323100 0.253000 1.733000 -4.034600 -0.093200 3.792000 -3.705200 0.316700 4.184000 -5.120300 -0.532200 4.735900 -2.706100 -0.613300 6.029900 -2.931500 -0.942100 6.621400 -2.183500 -0.374500 6.405600 -3.837100 -0.900000 4.392600 -1.483300 -0.866700 3.078800 -1.126600 -1.226700 2.814200 0.022400 0.612200 3.311500 -5.705000 1.155700 4.880500 -5.079100 -0.518800 4.676100 -5.620900 -5.153700 -0.356100 1.314700 -6.124600 -0.568200 0.206900 -5.649400 1.422800 2.137600 -3.688400 -0.181000 0.646400 -3.054900 -1.254200 -0.048200 -3.673700 -1.566000 -0.892200 -2.943700 -2.108700 0.622800 -1.660400 -0.885500 -0.583200 -1.199600 -1.786200 -0.996600 -1.704700 0.111000 -1.595900 -0.387100 0.649800 -1.696000 -0.722400 -0.301500 0.472400 -1.248000 0.512300 0.971700 0.386500 0.305700 -0.406400 0.814200 1.199800 0.051400 1.406900 -0.620400 -0.781400 -0.283000 -1.259300 1.431500 0.135300 0.111600 -2.493500 2.519900 -0.618400 0.109900 2.192200 -0.850800 1.123300 2.987100 0.367500 0.104900 3.551000 -1.670600 -0.327700 3.023000 -2.610400 -0.494200 4.558800 -1.902500 0.657600 4.006400 -1.365200 -1.271400 5.494700 -0.838300 0.779800 6.258700 -1.114700 1.507400 5.001800 0.071300 1.125200 5.979100 -0.647700 -0.179700 !entry.TRR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.TRR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "TRR" 1 45 1 "n" 0 !entry.TRR.unit.residuesPdbSequenceNumber array int 0 !entry.TRR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TRR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.TZY.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.045677 "H5'" "H1" 0 1 131072 20 1 0.112018 "H5''" "H1" 0 1 131072 21 1 0.112018 "C4'" "CT" 0 1 131072 22 6 0.156250 "H4'" "H1" 0 1 131072 23 1 0.045266 "O4'" "OS" 0 1 131072 24 8 -0.537968 "C1'" "CT" 0 1 131072 25 6 0.068367 "C3'" "CT" 0 1 131072 26 6 0.065664 "H3'" "H1" 0 1 131072 27 1 0.182999 "C2'" "CT" 0 1 131072 28 6 0.093560 "H2'" "H1" 0 1 131072 29 1 -0.003763 "O2'" "OS" 0 1 131072 30 8 -0.516459 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.634748 "H1'" "H2" 0 1 131072 33 1 0.182987 "C6'" "CT" 0 1 131072 34 6 0.130275 "H6'" "H1" 0 1 131072 35 1 0.025963 "H6''" "H1" 0 1 131072 36 1 0.025963 "C7'" "CT" 0 1 131072 37 6 0.163108 "H7'" "H1" 0 1 131072 38 1 0.036143 "O7'" "OS" 0 1 131072 39 8 -0.439369 "H7''" "H1" 0 1 131072 40 1 0.036143 "C8'" "CT" 0 1 131072 41 6 0.065680 "H8'1" "H1" 0 1 131072 42 1 0.038174 "H8'2" "H1" 0 1 131072 43 1 0.038174 "H8'3" "H1" 0 1 131072 44 1 0.038174 !entry.TZY.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.TZY.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TZY.unit.childsequence single int 2 !entry.TZY.unit.connect array int 15 0 !entry.TZY.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.TZY.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.TZY.unit.name single str "Cpptraj" !entry.TZY.unit.positions table dbl x dbl y dbl z -0.571500 5.954200 -2.871700 -0.516000 4.748800 -2.621700 -0.992100 4.303200 -1.409300 -1.007800 2.994900 -0.975400 -1.468800 2.763600 0.144500 -0.461900 2.031000 -1.847200 0.007500 2.398800 -3.095200 0.000900 3.698500 -3.498800 0.533800 4.052600 -4.878900 -1.367100 4.993100 -0.783600 0.385400 1.636100 -3.766500 -0.255300 4.532600 -5.459100 1.362200 4.755000 -4.777800 0.879900 3.165700 -5.410800 -5.392800 -0.496100 1.262100 -6.272300 -0.791200 0.093900 -5.694200 0.729000 2.057700 -3.889900 -0.302400 0.679100 -3.202800 -1.358600 0.003100 -3.769100 -1.666100 -0.879000 -3.120300 -2.223200 0.666000 -1.781800 -0.970700 -0.449800 -1.292600 -1.864100 -0.846600 -1.774900 0.031600 -1.458900 -0.457800 0.582900 -1.473800 -0.911000 -0.388200 0.667400 -1.484500 0.394300 1.167000 0.227200 0.270400 -0.123600 0.571400 1.170300 0.389300 1.306800 -0.646100 -0.313100 -0.456100 -1.357800 1.624200 0.382500 -1.802800 1.321000 0.113600 0.038300 -2.228600 2.494000 -0.016200 -0.796700 2.805300 0.775700 -0.114900 2.293700 0.435100 -1.769300 3.636700 -1.034400 -0.974700 3.249300 -1.879300 -1.545700 4.185800 -1.525500 0.252400 4.428000 -0.573400 -1.568700 4.997600 -0.579600 0.939100 5.428800 -1.051700 1.822900 4.405600 0.277700 1.261600 5.810200 -0.238400 0.295000 !entry.TZY.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.TZY.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "TZY" 1 45 1 "n" 0 !entry.TZY.unit.residuesPdbSequenceNumber array int 0 !entry.TZY.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.TZY.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.UDU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "HO5'" "HO" 0 1 131072 16 1 0.437230 "O5'" "OH" 0 1 131072 17 8 -0.640780 "C5'" "CJ" 0 1 131072 18 6 -0.006473 "H5'" "H1" 0 1 131072 19 1 0.080067 "H5''" "H1" 0 1 131072 20 1 0.080067 "C4'" "CT" 0 1 131072 21 6 0.172982 "H4'" "H1" 0 1 131072 22 1 0.124879 "O4'" "OS" 0 1 131072 23 8 -0.346255 "C1'" "CT" 0 1 131072 24 6 -0.008526 "C3'" "C7" 0 1 131072 25 6 0.075713 "H3'" "H1" 0 1 131072 26 1 0.104596 "C2'" "CT" 0 1 131072 27 6 -0.080114 "H2'" "HC" 0 1 131072 28 1 0.076244 "O3'" "OS" 0 1 131072 29 8 -0.601120 "H1'" "H2" 0 1 131072 30 1 0.239788 "H2''" "HC" 0 1 131072 31 1 0.076244 !entry.UDU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.UDU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.UDU.unit.childsequence single int 2 !entry.UDU.unit.connect array int 0 29 !entry.UDU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 24 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 17 18 1 18 21 1 18 19 1 18 20 1 21 23 1 21 25 1 21 22 1 23 24 1 24 27 1 24 30 1 25 27 1 25 29 1 25 26 1 27 28 1 27 31 1 !entry.UDU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.UDU.unit.name single str "Cpptraj" !entry.UDU.unit.positions table dbl x dbl y dbl z 0.720000 -0.427500 0.554700 0.051200 0.114200 -0.520200 0.618300 0.389300 -1.402400 -1.290900 0.322500 -0.473900 -2.006800 0.933600 -1.672300 -1.951500 -0.061500 0.752200 -3.245000 0.083000 0.942300 -3.629700 -0.213100 1.826900 -3.825800 0.477700 0.218000 -1.326100 -0.595000 1.790900 0.017200 -0.794600 1.713700 0.578700 -1.315700 2.680300 -1.308300 1.144700 -2.483700 -2.492500 1.864100 -1.374100 -2.770000 0.243100 -2.034800 2.979800 0.907200 -3.775600 2.914100 0.411200 -2.930100 4.035000 0.720400 -2.094700 4.060000 1.795000 -1.898600 4.957900 0.457400 -2.617200 4.024200 -0.016700 -0.738500 4.943500 0.238600 -0.207100 2.902300 0.406500 0.036900 2.175200 -0.737500 0.460500 3.943200 -1.550800 -0.883500 4.174400 -1.861100 -1.906200 2.482500 -1.841400 -0.553700 1.873900 -1.735300 -1.452400 4.795300 -2.221000 0.046000 2.562600 -1.056700 1.435300 2.348200 -2.834300 -0.122100 !entry.UDU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.UDU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "UDU" 1 32 1 "n" 0 !entry.UDU.unit.residuesPdbSequenceNumber array int 0 !entry.UDU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.UDU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.UFM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 1.166744 "OP1" "O2" 0 1 131072 17 8 -0.775638 "OP2" "O2" 0 1 131072 18 8 -0.775638 "O5'" "OS" 0 1 131072 19 8 -0.498667 "C5'" "CI" 0 1 131072 20 6 -0.062264 "H5'" "H1" 0 1 131072 21 1 0.138346 "H5''" "H1" 0 1 131072 22 1 0.138346 "C4'" "CT" 0 1 131072 23 6 0.210120 "H4'" "H1" 0 1 131072 24 1 0.044405 "O4'" "OS" 0 1 131072 25 8 -0.461082 "C1'" "CT" 0 1 131072 26 6 -0.007859 "C3'" "CT" 0 1 131072 27 6 0.109079 "H3'" "H1" 0 1 131072 28 1 0.197412 "C2'" "CT" 0 1 131072 29 6 0.031465 "H2'" "H1" 0 1 131072 30 1 0.075161 "F2'" "F" 0 1 131072 31 9 -0.228972 "O3'" "OS" 0 1 131072 32 8 -0.452425 "H1'" "H2" 0 1 131072 33 1 0.256358 !entry.UFM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.UFM.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.UFM.unit.childsequence single int 2 !entry.UFM.unit.connect array int 16 32 !entry.UFM.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 19 1 16 17 1 16 18 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 !entry.UFM.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.UFM.unit.name single str "Cpptraj" !entry.UFM.unit.positions table dbl x dbl y dbl z 0.390900 -2.175000 0.159500 1.578400 -1.979300 0.831700 2.187800 -1.118300 0.585900 2.005100 -2.865500 1.769200 3.327500 -2.630900 2.489100 1.145600 -4.001000 2.009900 1.431100 -4.941400 2.884100 0.778200 -5.703300 2.990200 2.285600 -4.898300 3.418700 -0.002700 -4.201100 1.381800 -0.406700 -3.294200 0.452600 -1.491900 -3.483700 -0.101500 3.806100 -1.712200 2.145900 4.000200 -3.469700 2.303400 3.152000 -2.556700 3.563400 4.519900 1.739100 -0.045900 5.276200 1.334500 -1.265500 4.989400 1.203000 1.263200 3.007200 1.182400 -0.236000 2.191000 1.570600 -1.345600 2.676000 1.290800 -2.283700 2.051100 2.654400 -1.346600 0.805300 0.907300 -1.309600 0.201300 1.306800 -2.127200 0.905600 -0.502600 -1.479300 -0.154900 -1.137200 -0.767100 0.055500 1.137200 0.008100 0.753100 1.027900 0.841500 -0.916200 -0.047300 0.003000 -1.151600 -0.362100 1.021500 -2.084600 0.243000 -0.685100 -0.604700 2.402200 0.063500 -0.847900 -1.613300 -1.472000 !entry.UFM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.UFM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "UFM" 1 34 1 "n" 0 !entry.UFM.unit.residuesPdbSequenceNumber array int 0 !entry.UFM.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.UFM.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.UHW.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.085402 "H5'" "H1" 0 1 131072 20 1 0.134083 "H5''" "H1" 0 1 131072 21 1 0.134083 "C4'" "CT" 0 1 131072 22 6 0.109986 "H4'" "H1" 0 1 131072 23 1 0.013138 "O4'" "OS" 0 1 131072 24 8 -0.500942 "C1'" "CT" 0 1 131072 25 6 -0.012468 "C3'" "CT" 0 1 131072 26 6 -0.049698 "H3'" "H1" 0 1 131072 27 1 0.183470 "C2'" "CT" 0 1 131072 28 6 0.164822 "H2'" "H1" 0 1 131072 29 1 0.026554 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.674928 "H1'" "H2" 0 1 131072 32 1 0.184476 "O2'" "OS" 0 1 131072 33 8 -0.437632 "CM2" "CT" 0 1 131072 34 6 -0.017959 "HM'1" "H1" 0 1 131072 35 1 0.062331 "HM'2" "H1" 0 1 131072 36 1 0.062331 "HM'3" "H1" 0 1 131072 37 1 0.062331 !entry.UHW.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.UHW.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.UHW.unit.childsequence single int 2 !entry.UHW.unit.connect array int 15 0 !entry.UHW.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 33 1 28 29 1 30 31 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.UHW.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.UHW.unit.name single str "Cpptraj" !entry.UHW.unit.positions table dbl x dbl y dbl z 0.886000 0.861600 1.618000 -0.050000 0.738300 2.599400 -1.096300 0.666100 2.334200 0.307900 0.713200 3.929100 -0.730900 0.592300 4.987800 1.653600 0.794800 4.309400 2.046800 0.771400 5.474500 2.579900 0.906400 3.304500 3.545500 0.965600 3.573500 2.299800 0.946500 1.961600 3.245300 1.054000 1.182900 -0.617400 -0.360600 5.506200 -1.730900 0.642800 4.555900 -0.619500 1.403800 5.708200 -4.749400 0.165100 1.817700 -5.186700 1.581700 1.947500 -4.472400 -0.491700 3.709200 -3.292900 0.171000 1.107700 -3.118000 0.593100 -0.244900 -3.449200 1.627600 -0.356200 -3.724300 -0.029200 -0.906500 -1.655300 0.501700 -0.710200 -1.624100 0.753300 -1.771100 -0.822900 1.421400 -0.014600 0.480700 0.855100 0.147400 -1.037300 -0.887900 -0.510800 -1.356700 -1.262600 0.465300 0.466400 -0.575900 -0.427300 0.915200 -1.255000 0.300900 -1.409400 -1.815800 -1.549700 -1.007100 -2.728900 -1.445000 1.204900 1.436600 -0.426900 1.219000 -0.706400 -1.648100 0.851000 0.108800 -2.761000 1.556900 -0.058900 -3.575700 0.875100 1.167900 -2.502500 -0.144700 -0.151400 -3.120300 !entry.UHW.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.UHW.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "UHW" 1 38 1 "n" 0 !entry.UHW.unit.residuesPdbSequenceNumber array int 0 !entry.UHW.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.UHW.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.USB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.063219 "H5'" "H1" 0 1 131072 20 1 0.136728 "H5''" "H1" 0 1 131072 21 1 0.136728 "C4'" "CT" 0 1 131072 22 6 0.207663 "H4'" "H1" 0 1 131072 23 1 0.043886 "O4'" "OS" 0 1 131072 24 8 -0.468159 "C1'" "CT" 0 1 131072 25 6 0.075623 "C3'" "CT" 0 1 131072 26 6 0.107804 "H3'" "H1" 0 1 131072 27 1 0.195104 "C2'" "CT" 0 1 131072 28 6 0.031097 "H2'" "H1" 0 1 131072 29 1 0.074282 "F2'" "F" 0 1 131072 30 9 -0.232486 "O3'" "OS" 0 1 131072 31 8 -0.459369 "H1'" "H2" 0 1 131072 32 1 0.202409 !entry.USB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.USB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.USB.unit.childsequence single int 2 !entry.USB.unit.connect array int 15 31 !entry.USB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 !entry.USB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.USB.unit.name single str "Cpptraj" !entry.USB.unit.positions table dbl x dbl y dbl z 1.029600 -4.903400 3.162700 0.846600 -4.039300 2.303500 -0.254800 -4.147500 1.481800 -0.603700 -3.266000 0.482400 -1.642400 -3.458400 -0.153300 0.251500 -2.173800 0.270600 1.370500 -1.988000 1.061800 1.688900 -2.869100 2.048700 2.937200 -2.629400 2.883200 -0.864200 -4.931600 1.631800 2.018400 -1.140800 0.867300 2.658500 -2.538400 3.933800 3.612100 -3.479600 2.777900 3.453200 -1.721100 2.569700 4.661200 1.490500 -0.007400 5.432900 0.940500 -1.158600 5.049700 1.039500 1.359200 3.122900 1.014900 -0.213100 2.370700 1.369300 -1.378000 2.869800 0.994400 -2.274600 2.297500 2.456500 -1.460500 0.947000 0.792100 -1.349300 0.397200 1.162800 -2.217300 0.970800 -0.628600 -1.410700 -0.168300 -1.141500 -0.723200 0.166300 1.160800 -0.082000 0.826800 1.073000 0.783900 -0.876300 0.038400 -0.038400 -1.146400 -0.198700 0.992400 -2.014700 0.356600 -0.764300 -0.415800 2.463600 -0.142700 -0.858200 -1.590600 -1.445600 !entry.USB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.USB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "USB" 1 33 1 "n" 0 !entry.USB.unit.residuesPdbSequenceNumber array int 0 !entry.USB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.USB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.USI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "HO5'" "HO" 0 1 131072 16 1 0.437230 "O5'" "OH" 0 1 131072 17 8 -0.640780 "C5'" "CI" 0 1 131072 18 6 -0.059423 "H5'" "H1" 0 1 131072 19 1 0.143153 "H5''" "H1" 0 1 131072 20 1 0.143153 "C4'" "CT" 0 1 131072 21 6 0.217421 "H4'" "H1" 0 1 131072 22 1 0.045948 "O4'" "OS" 0 1 131072 23 8 -0.440048 "C1'" "CT" 0 1 131072 24 6 -0.007501 "C3'" "CT" 0 1 131072 25 6 0.112870 "H3'" "H1" 0 1 131072 26 1 0.204271 "C2'" "CT" 0 1 131072 27 6 0.032559 "H2'" "H1" 0 1 131072 28 1 0.077772 "F2'" "F" 0 1 131072 29 9 -0.218527 "O3'" "OS" 0 1 131072 30 8 -0.528823 "H1'" "H2" 0 1 131072 31 1 0.265266 !entry.USI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.USI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.USI.unit.childsequence single int 2 !entry.USI.unit.connect array int 0 30 !entry.USI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 24 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 17 18 1 18 21 1 18 19 1 18 20 1 21 23 1 21 25 1 21 22 1 23 24 1 24 27 1 24 31 1 25 27 1 25 30 1 25 26 1 27 29 1 27 28 1 !entry.USI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.USI.unit.name single str "Cpptraj" !entry.USI.unit.positions table dbl x dbl y dbl z 0.475100 -0.025400 -0.199400 -0.289300 1.003700 0.311200 0.199500 1.897000 0.682200 -1.645100 0.918000 0.359000 -2.462300 2.066100 0.941100 -2.225200 -0.294500 -0.165000 -3.521500 -0.517900 -0.182000 -3.846700 -1.388600 -0.574700 -4.162700 0.172800 0.177700 -1.516000 -1.283000 -0.682600 -0.160700 -1.169900 -0.730400 0.452800 -2.116000 -1.229300 -1.819700 2.881600 1.276600 -3.046500 1.706700 1.789800 -3.148800 2.448000 0.183700 3.424700 -1.608300 -4.828400 3.175900 -1.504800 -3.882300 4.017100 -0.529700 -3.246700 3.961200 0.423400 -3.780300 5.058900 -0.861800 -3.278900 3.655300 -0.265200 -1.772100 4.401000 0.413500 -1.350300 2.372400 0.332000 -1.629900 1.963400 0.145200 -0.278500 3.599200 -1.527100 -0.904300 3.017200 -2.280000 -1.441300 2.778400 -1.030400 0.295700 2.137400 -1.825900 0.677400 3.579700 -0.549000 1.319500 4.890500 -2.031200 -0.543900 2.254200 1.032900 0.296800 !entry.USI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.USI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "USI" 1 32 1 "n" 0 !entry.USI.unit.residuesPdbSequenceNumber array int 0 !entry.USI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.USI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.UXZ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.893844 "S1" "S" 0 1 131072 13 16 -0.709805 "OP2" "O2" 0 1 131072 14 8 -0.658489 "O5'" "OS" 0 1 131072 15 8 -0.408750 "C5'" "CJ" 0 1 131072 16 6 -0.007345 "H5'" "H1" 0 1 131072 17 1 0.070541 "H5''" "H1" 0 1 131072 18 1 0.070541 "C4'" "CT" 0 1 131072 19 6 0.152401 "H4'" "H1" 0 1 131072 20 1 0.110021 "O4'" "OS" 0 1 131072 21 8 -0.392888 "C1'" "CT" 0 1 131072 22 6 0.063056 "C3'" "C7" 0 1 131072 23 6 0.066705 "H3'" "H1" 0 1 131072 24 1 0.092152 "C2'" "CT" 0 1 131072 25 6 -0.090904 "H2'" "HC" 0 1 131072 26 1 0.067173 "O3'" "OS" 0 1 131072 27 8 -0.451180 "H1'" "H2" 0 1 131072 28 1 0.170645 "H2''" "HC" 0 1 131072 29 1 0.067173 !entry.UXZ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.UXZ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.UXZ.unit.childsequence single int 2 !entry.UXZ.unit.connect array int 12 27 !entry.UXZ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 28 1 23 25 1 23 27 1 23 24 1 25 26 1 25 29 1 !entry.UXZ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 !entry.UXZ.unit.name single str "Cpptraj" !entry.UXZ.unit.positions table dbl x dbl y dbl z 2.482700 -0.383300 -1.013600 2.435200 0.942200 -1.393100 1.471500 1.439400 -1.444600 3.574400 1.619100 -1.700900 3.524000 2.656000 -2.001400 4.874000 0.985100 -1.634600 5.945600 1.525000 -1.902100 4.845700 -0.328700 -1.224900 5.729400 -0.799900 -1.152700 3.712300 -1.047200 -0.897000 3.825100 -2.217600 -0.523100 -1.816400 3.047800 -0.015900 -3.171900 2.897600 1.476800 -0.764900 3.967600 0.495800 -1.130600 1.594400 -0.182100 -1.848400 0.492700 -0.727200 -2.082200 0.687900 -1.775400 -2.787400 0.365900 -0.185300 -1.059700 -0.825100 -0.630600 -1.689000 -1.630700 -1.014700 0.125400 -0.733800 -1.419200 1.242300 -1.111800 -0.624300 -0.637000 -1.162900 0.811200 -1.184600 -0.560300 1.539500 0.845300 -0.809600 0.820700 0.972500 0.251100 1.042500 -0.804500 -2.547200 1.090400 1.392500 -2.190700 -0.726700 1.407800 -1.418500 1.529700 !entry.UXZ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.UXZ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "UXZ" 1 30 1 "n" 0 !entry.UXZ.unit.residuesPdbSequenceNumber array int 0 !entry.UXZ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.UXZ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.VAE.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.040976 "H5'" "H1" 0 1 131072 21 1 0.123221 "H5''" "H1" 0 1 131072 22 1 0.123221 "C4'" "CT" 0 1 131072 23 6 0.171877 "H4'" "H1" 0 1 131072 24 1 0.049793 "O4'" "OS" 0 1 131072 25 8 -0.482600 "C1'" "CT" 0 1 131072 26 6 0.021312 "C3'" "CT" 0 1 131072 27 6 0.072232 "H3'" "H1" 0 1 131072 28 1 0.201301 "C2'" "CT" 0 1 131072 29 6 0.102917 "H2'" "H1" 0 1 131072 30 1 -0.003376 "O2'" "OS" 0 1 131072 31 8 -0.463305 "O3'" "OS" 0 1 131072 32 8 -0.374785 "H1'" "H2" 0 1 131072 33 1 0.223827 "C6'" "CT" 0 1 131072 34 6 0.143304 "H6'" "H1" 0 1 131072 35 1 0.028560 "H6''" "H1" 0 1 131072 36 1 0.028560 "C7'" "CT" 0 1 131072 37 6 0.179421 "H7'" "H1" 0 1 131072 38 1 0.039758 "O7'" "OS" 0 1 131072 39 8 -0.394149 "H7''" "H1" 0 1 131072 40 1 0.039758 "C8'" "CT" 0 1 131072 41 6 0.072248 "H8'1" "H1" 0 1 131072 42 1 0.041992 "H8'2" "H1" 0 1 131072 43 1 0.041992 "H8'3" "H1" 0 1 131072 44 1 0.041992 !entry.VAE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.VAE.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VAE.unit.childsequence single int 2 !entry.VAE.unit.connect array int 16 32 !entry.VAE.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 34 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.VAE.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.VAE.unit.name single str "Cpptraj" !entry.VAE.unit.positions table dbl x dbl y dbl z -0.652400 2.334300 -1.101500 -1.951000 2.787300 -1.082400 -2.793600 2.139800 -1.297000 -2.076400 4.055500 -0.782200 -0.752900 4.483900 -0.598000 -0.203400 5.776500 -0.264400 -0.788900 6.841700 -0.051500 1.178200 5.784800 -0.187400 1.622000 6.662100 0.008200 1.950200 4.689400 -0.408900 3.247700 4.834600 -0.309000 3.627100 5.537400 0.307900 3.810400 4.033800 -0.555700 1.489600 3.481800 -0.728800 0.122800 3.436000 -0.802300 -5.304900 -0.188400 -0.016600 -6.168600 -0.670700 -1.780200 -5.546000 -1.351200 0.879800 -3.705800 -0.097500 -0.267800 -2.962500 -1.198100 -0.790100 -3.335500 -1.465200 -1.780200 -3.084000 -2.063500 -0.136200 -1.462500 -0.889600 -0.905300 -0.944500 -1.795900 -1.226500 -1.205600 0.131700 -1.865100 -0.146300 0.964300 -1.381800 -0.836000 -0.418900 0.409800 -1.502100 0.309300 0.875500 0.410200 0.316500 -0.102700 0.738400 1.076900 0.609300 1.488500 -0.541800 -0.483600 -0.563800 -1.479200 1.321500 0.660300 1.041200 -2.115500 2.450500 -0.719400 0.553100 1.977900 -1.140800 1.440800 2.884500 0.248500 0.807100 3.564500 -1.669700 0.085700 3.102100 -2.616700 -0.195500 4.533100 -1.932800 1.102300 4.050700 -1.254500 -0.798800 5.427700 -0.851100 1.335400 6.165700 -1.150800 2.080300 4.891300 0.020200 1.712600 5.949300 -0.585600 0.414300 !entry.VAE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.VAE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "VAE" 1 45 1 "n" 0 !entry.VAE.unit.residuesPdbSequenceNumber array int 0 !entry.VAE.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VAE.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.VFS.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.057554 "C8" "CK" 0 1 131072 2 6 0.073414 "H8" "H5" 0 1 131072 3 1 0.199196 "N7" "NB" 0 1 131072 4 7 -0.573944 "C5" "CB" 0 1 131072 5 6 0.198598 "C6" "C" 0 1 131072 6 6 0.490560 "O6" "O" 0 1 131072 7 8 -0.571337 "N1" "NA" 0 1 131072 8 7 -0.506574 "H1" "H" 0 1 131072 9 1 0.351112 "C2" "CA" 0 1 131072 10 6 0.741326 "N2" "N2" 0 1 131072 11 7 -0.925328 "H21" "H" 0 1 131072 12 1 0.422432 "H22" "H" 0 1 131072 13 1 0.422432 "N3" "NC" 0 1 131072 14 7 -0.665274 "C4" "CB" 0 1 131072 15 6 0.180943 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CJ" 0 1 131072 20 6 -0.008441 "H5'" "H1" 0 1 131072 21 1 0.058557 "H5''" "H1" 0 1 131072 22 1 0.058557 "C4'" "CT" 0 1 131072 23 6 0.126512 "H4'" "H1" 0 1 131072 24 1 0.091331 "O4'" "OS" 0 1 131072 25 8 -0.451549 "C1'" "CT" 0 1 131072 26 6 0.027803 "C3'" "C7" 0 1 131072 27 6 0.055373 "H3'" "H1" 0 1 131072 28 1 0.076497 "C2'" "CT" 0 1 131072 29 6 -0.104477 "H2'" "HC" 0 1 131072 30 1 0.055761 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.531158 "H1'" "H2" 0 1 131072 33 1 0.135598 "H2''" "HC" 0 1 131072 34 1 0.055761 !entry.VFS.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CK" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.VFS.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VFS.unit.childsequence single int 2 !entry.VFS.unit.connect array int 16 0 !entry.VFS.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 30 1 29 34 1 31 32 1 !entry.VFS.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.VFS.unit.name single str "Cpptraj" !entry.VFS.unit.positions table dbl x dbl y dbl z -1.420200 -0.559400 0.117900 -1.284500 -1.919000 -0.039900 -2.142300 -2.582200 -0.086700 -0.048100 -2.339300 -0.118100 0.705600 -1.157800 -0.030500 2.131400 -0.932600 -0.069500 3.048200 -1.749900 -0.192800 2.488000 0.398900 0.040200 3.464900 0.618900 -0.015500 1.588800 1.407200 0.170200 2.056300 2.626900 0.250700 2.951200 2.795000 0.680300 1.370500 3.379600 0.214900 0.271100 1.247800 0.207600 -0.124900 -0.061300 0.105600 -0.963200 4.971600 -0.831600 -1.790100 6.773900 -0.432800 0.276400 4.905400 -0.009400 -1.973100 3.843200 -0.269200 -3.173500 3.509600 -0.957400 -2.982800 3.472200 -2.032000 -3.921400 4.282800 -0.772800 -3.744500 2.142600 -0.528200 -4.704500 2.009200 -1.032100 -2.868900 1.085400 -0.929000 -2.699500 0.203600 0.172300 -3.959700 2.029800 0.996800 -3.837200 2.993900 1.496700 -2.856600 1.067200 1.424900 -1.946700 1.626500 1.637800 -5.229500 1.454400 1.313500 -5.960100 2.116700 1.247000 -3.526600 -0.511400 0.165800 -3.145000 0.469900 2.290900 !entry.VFS.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.VFS.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "VFS" 1 35 1 "n" 0 !entry.VFS.unit.residuesPdbSequenceNumber array int 0 !entry.VFS.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VFS.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.VIS.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.894036 "OP1" "O2" 0 1 131072 14 8 -0.658772 "S2" "S" 0 1 131072 15 16 -0.710061 "O5'" "OS" 0 1 131072 16 8 -0.408403 "C5'" "CI" 0 1 131072 17 6 -0.040832 "H5'" "H1" 0 1 131072 18 1 0.123564 "H5''" "H1" 0 1 131072 19 1 0.123564 "C4'" "CT" 0 1 131072 20 6 0.172356 "H4'" "H1" 0 1 131072 21 1 0.049932 "O4'" "OS" 0 1 131072 22 8 -0.480902 "C1'" "CT" 0 1 131072 23 6 0.007385 "C3'" "CT" 0 1 131072 24 6 0.072433 "H3'" "H1" 0 1 131072 25 1 0.201863 "C2'" "CT" 0 1 131072 26 6 0.103204 "H2'" "H1" 0 1 131072 27 1 -0.003364 "O2'" "OS" 0 1 131072 28 8 -0.461674 "O3'" "OS" 0 1 131072 29 8 -0.373118 "H1'" "H2" 0 1 131072 30 1 0.227024 "C6'" "CT" 0 1 131072 31 6 0.143703 "H6'" "H1" 0 1 131072 32 1 0.028639 "H6''" "H1" 0 1 131072 33 1 0.028639 "C7'" "CT" 0 1 131072 34 6 0.179921 "H7'" "H1" 0 1 131072 35 1 0.039869 "O7'" "OS" 0 1 131072 36 8 -0.392762 "H7''" "H1" 0 1 131072 37 1 0.039869 "C8'" "CT" 0 1 131072 38 6 0.072450 "H8'1" "H1" 0 1 131072 39 1 0.042109 "H8'2" "H1" 0 1 131072 40 1 0.042109 "H8'3" "H1" 0 1 131072 41 1 0.042109 !entry.VIS.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.VIS.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VIS.unit.childsequence single int 2 !entry.VIS.unit.connect array int 13 29 !entry.VIS.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 31 1 31 34 1 31 32 1 31 33 1 34 36 1 34 35 1 34 37 1 36 38 1 38 39 1 38 40 1 38 41 1 !entry.VIS.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 !entry.VIS.unit.name single str "Cpptraj" !entry.VIS.unit.positions table dbl x dbl y dbl z -0.349900 2.221700 -2.001000 0.081900 2.660500 -3.231000 0.440900 1.942100 -3.961000 0.064100 3.982200 -3.536000 0.408900 4.318000 -4.502700 -0.422200 4.874900 -2.543800 -0.462600 6.161000 -2.770100 -0.816600 6.758500 -2.040100 -0.146800 6.524200 -3.655300 -0.858500 4.484100 -1.364500 -0.846500 3.156500 -1.068500 -1.262800 2.839600 0.049100 -5.169600 -0.348900 1.142200 -6.113200 -0.510900 0.002800 -5.673600 1.401500 2.019200 -3.686900 -0.159500 0.517900 -3.042900 -1.209400 -0.202000 -3.643400 -1.486100 -1.071000 -2.949800 -2.089100 0.438700 -1.636300 -0.824900 -0.691200 -1.169500 -1.708700 -1.133500 -1.658800 0.213300 -1.661200 -0.339600 0.753800 -1.710400 -0.719500 -0.288400 0.408000 -1.255900 0.500800 0.935100 0.406400 0.359100 -0.419600 0.817300 1.236400 0.084000 1.440600 -0.546200 -0.806200 -0.297600 -1.289400 1.330100 0.194800 0.252200 -2.522700 2.534000 -0.571200 0.108500 2.186700 -0.843800 1.105300 2.994100 0.417100 0.150000 3.581000 -1.599600 -0.347000 3.065700 -2.541100 -0.541200 4.583800 -1.844000 0.640200 4.040100 -1.265700 -1.279100 5.509800 -0.774700 0.791900 6.271300 -1.060500 1.518300 5.006700 0.122800 1.153900 5.998400 -0.559300 -0.159800 !entry.VIS.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.VIS.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "VIS" 1 42 1 "n" 0 !entry.VIS.unit.residuesPdbSequenceNumber array int 0 !entry.VIS.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VIS.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.VOA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.075022 "H5'" "H1" 0 1 131072 20 1 0.152307 "H5''" "H1" 0 1 131072 21 1 0.152307 "C4'" "CT" 0 1 131072 22 6 0.124935 "H4'" "H1" 0 1 131072 23 1 0.014924 "O4'" "OS" 0 1 131072 24 8 -0.440056 "C1'" "CT" 0 1 131072 25 6 0.042256 "C3'" "CT" 0 1 131072 26 6 -0.043658 "H3'" "H1" 0 1 131072 27 1 0.208407 "C2'" "CT" 0 1 131072 28 6 0.187224 "H2'" "H1" 0 1 131072 29 1 0.030163 "O3'" "OS" 0 1 131072 30 8 -0.393138 "H1'" "H2" 0 1 131072 31 1 0.215248 "O2'" "OS" 0 1 131072 32 8 -0.384441 "CM2" "CT" 0 1 131072 33 6 -0.015776 "HM'1" "H1" 0 1 131072 34 1 0.070803 "HM'2" "H1" 0 1 131072 35 1 0.070803 "HM'3" "H1" 0 1 131072 36 1 0.070803 !entry.VOA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.VOA.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VOA.unit.childsequence single int 2 !entry.VOA.unit.connect array int 15 30 !entry.VOA.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 32 1 28 29 1 32 33 1 33 34 1 33 35 1 33 36 1 !entry.VOA.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 !entry.VOA.unit.name single str "Cpptraj" !entry.VOA.unit.positions table dbl x dbl y dbl z 1.666600 1.528500 -1.356600 2.465000 2.375900 -2.090800 2.096300 2.919900 -2.953100 3.699700 2.470200 -1.666300 3.714000 1.619100 -0.548600 4.699400 1.234000 0.400100 5.953300 1.654000 0.413400 6.565800 1.313600 1.138500 6.267700 2.303500 -0.293800 4.420200 0.384900 1.390500 3.182600 -0.090900 1.460600 2.983300 -0.777600 2.273500 2.157400 0.171300 0.654000 2.482400 1.044300 -0.346900 -1.613900 -1.222600 2.780600 -3.508200 -1.917900 2.912300 -0.744800 -2.427400 2.867200 -1.433000 -0.609400 1.291800 -2.241500 0.467000 0.817100 -2.181200 1.316000 1.501900 -3.285700 0.148900 0.770500 -1.820500 0.949100 -0.581300 -2.599100 1.623200 -0.944700 -0.599000 1.683600 -0.514000 0.223500 1.243500 -1.586700 -1.641100 -0.200100 -1.597300 -2.000300 -1.144700 -1.184000 -0.112200 -0.245000 -1.737600 0.259200 -0.768800 -0.856800 -2.332100 0.128500 -2.799300 -0.102700 1.749400 -2.498600 0.409800 -0.954300 -2.873400 0.454000 -0.278600 -4.128200 0.822700 -0.968200 -4.889000 1.136700 0.570400 -4.086300 -0.534100 0.062800 -4.434100 !entry.VOA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.VOA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "VOA" 1 37 1 "n" 0 !entry.VOA.unit.residuesPdbSequenceNumber array int 0 !entry.VOA.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VOA.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.VRO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CJ" 0 1 131072 19 6 -0.007339 "H5'" "H1" 0 1 131072 20 1 0.070599 "H5''" "H1" 0 1 131072 21 1 0.070599 "C4'" "CT" 0 1 131072 22 6 0.152527 "H4'" "H1" 0 1 131072 23 1 0.110112 "O4'" "OS" 0 1 131072 24 8 -0.392603 "C1'" "CT" 0 1 131072 25 6 0.063108 "C3'" "C7" 0 1 131072 26 6 0.066760 "H3'" "H1" 0 1 131072 27 1 0.092228 "C2'" "CT" 0 1 131072 28 6 -0.090838 "H2'" "HC" 0 1 131072 29 1 0.067228 "O3'" "OS" 0 1 131072 30 8 -0.450432 "H1'" "H2" 0 1 131072 31 1 0.168913 "H2''" "HC" 0 1 131072 32 1 0.067228 !entry.VRO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.VRO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VRO.unit.childsequence single int 2 !entry.VRO.unit.connect array int 15 30 !entry.VRO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 29 1 28 32 1 !entry.VRO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.VRO.unit.name single str "Cpptraj" !entry.VRO.unit.positions table dbl x dbl y dbl z 5.904300 0.602800 -2.872500 4.854400 0.259400 -2.326200 4.789800 -0.989300 -1.745300 3.696400 -1.520700 -1.096200 3.783100 -2.644400 -0.595300 2.546900 -0.718700 -1.032600 2.534600 0.548800 -1.582300 3.628000 1.051900 -2.216100 3.561900 2.448300 -2.814400 5.614200 -1.560800 -1.792300 1.625600 1.136200 -1.517700 4.330500 3.074100 -2.359200 3.752900 2.392300 -3.886700 2.584600 2.902900 -2.647400 -1.544300 2.933800 -1.134200 -0.428200 3.916600 -1.096600 -2.761000 3.440300 0.399200 -0.910000 1.491600 -0.779000 -1.691000 0.303100 -0.831200 -1.986400 0.102100 -1.862600 -2.596500 0.436700 -0.236400 -0.935500 -0.920800 -0.282500 -1.611900 -1.777900 -0.304900 0.200500 -1.192800 -1.102100 1.362600 -1.229400 -0.285800 -0.435400 -0.713900 1.159400 -0.944900 0.123900 1.641100 1.044900 -0.408100 0.965600 1.180900 0.658700 0.787400 -0.587800 -1.895300 1.936600 1.527200 -2.264900 0.026600 1.644300 -0.728800 1.818500 !entry.VRO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.VRO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "VRO" 1 33 1 "n" 0 !entry.VRO.unit.residuesPdbSequenceNumber array int 0 !entry.VRO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VRO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.VSJ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.086998 "H5'" "H1" 0 1 131072 20 1 0.131281 "H5''" "H1" 0 1 131072 21 1 0.131281 "C4'" "CT" 0 1 131072 22 6 0.107688 "H4'" "H1" 0 1 131072 23 1 0.012863 "O4'" "OS" 0 1 131072 24 8 -0.510303 "C1'" "CT" 0 1 131072 25 6 0.062306 "C3'" "CT" 0 1 131072 26 6 -0.050627 "H3'" "H1" 0 1 131072 27 1 0.179636 "C2'" "CT" 0 1 131072 28 6 0.161377 "H2'" "H1" 0 1 131072 29 1 0.025999 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.658178 "H1'" "H2" 0 1 131072 32 1 0.166767 "O2'" "OS" 0 1 131072 33 8 -0.445809 "CM2" "CT" 0 1 131072 34 6 -0.018294 "HM'1" "H1" 0 1 131072 35 1 0.061029 "HM'2" "H1" 0 1 131072 36 1 0.061029 "HM'3" "H1" 0 1 131072 37 1 0.061029 !entry.VSJ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.VSJ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VSJ.unit.childsequence single int 2 !entry.VSJ.unit.connect array int 15 0 !entry.VSJ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 33 1 28 29 1 30 31 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.VSJ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.VSJ.unit.name single str "Cpptraj" !entry.VSJ.unit.positions table dbl x dbl y dbl z 4.832800 3.373800 0.491200 3.824500 2.900700 -0.036000 3.225300 1.807200 0.547300 2.095500 1.162000 0.091800 1.691900 0.187900 0.730200 1.517700 1.654800 -1.096300 2.049900 2.766200 -1.725000 3.161000 3.388500 -1.244700 3.709100 4.604200 -1.976600 3.645800 1.448000 1.385300 1.570600 3.150500 -2.618200 3.715000 5.460800 -1.301400 4.735000 4.406000 -2.289700 3.107500 4.844300 -2.853800 -2.902200 -0.242000 2.938300 -3.552000 1.070600 3.204800 -1.570700 -0.502800 4.437700 -2.055400 -0.096800 1.561800 -2.700400 0.121500 0.306800 -3.266400 1.054900 0.339600 -3.404500 -0.690400 0.111800 -1.721300 0.192600 -0.878400 -2.311100 0.265500 -1.793800 -0.860500 1.321000 -0.812100 0.265100 1.049100 -1.648800 -0.782400 -1.013600 -0.986900 -0.351400 -1.177200 0.003900 0.334300 -0.476800 -1.903500 1.287500 -0.865900 -1.543600 -1.442800 -2.208500 -1.447200 -0.837800 -3.003700 -1.514000 0.079800 1.516900 -2.614700 0.244300 -0.829900 -3.298200 -0.922200 -0.452100 -4.032200 -0.811600 -0.779300 -5.067100 -1.062300 0.628700 -4.034400 -1.814000 -0.927800 -3.624400 !entry.VSJ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.VSJ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "VSJ" 1 38 1 "n" 0 !entry.VSJ.unit.residuesPdbSequenceNumber array int 0 !entry.VSJ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VSJ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.VWU.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.034140 "C6" "C1" 0 1 131072 2 6 -0.018430 "H6" "H4" 0 1 131072 3 1 0.227676 "C5" "C1" 0 1 131072 4 6 -0.525899 "H5" "HA" 0 1 131072 5 1 0.184980 "C4" "CA" 0 1 131072 6 6 0.837922 "N4" "N2" 0 1 131072 7 7 -0.984223 "H41" "H" 0 1 131072 8 1 0.428344 "H42" "H" 0 1 131072 9 1 0.428344 "N3" "NC" 0 1 131072 10 7 -0.780288 "C2" "C" 0 1 131072 11 6 0.790262 "O2" "O" 0 1 131072 12 8 -0.659438 "P" "P" 0 1 131072 13 15 0.893844 "S1" "S" 0 1 131072 14 16 -0.709805 "OP2" "O2" 0 1 131072 15 8 -0.658489 "O5'" "OS" 0 1 131072 16 8 -0.408750 "C5'" "CJ" 0 1 131072 17 6 -0.008365 "H5'" "H1" 0 1 131072 18 1 0.059395 "H5''" "H1" 0 1 131072 19 1 0.059395 "C4'" "CT" 0 1 131072 20 6 0.128322 "H4'" "H1" 0 1 131072 21 1 0.092638 "O4'" "OS" 0 1 131072 22 8 -0.447447 "C1'" "CT" 0 1 131072 23 6 -0.014062 "C3'" "C7" 0 1 131072 24 6 0.056166 "H3'" "H1" 0 1 131072 25 1 0.077592 "C2'" "CT" 0 1 131072 26 6 -0.103527 "H2'" "HC" 0 1 131072 27 1 0.056559 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.540578 "H1'" "H2" 0 1 131072 30 1 0.154633 "H2''" "HC" 0 1 131072 31 1 0.056559 !entry.VWU.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C1" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C1" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.VWU.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VWU.unit.childsequence single int 2 !entry.VWU.unit.connect array int 13 0 !entry.VWU.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 28 1 24 25 1 26 27 1 26 31 1 28 29 1 !entry.VWU.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.VWU.unit.name single str "Cpptraj" !entry.VWU.unit.positions table dbl x dbl y dbl z 2.567500 -0.514000 -1.210700 2.676100 0.696400 -1.856100 1.776100 1.250100 -2.105500 3.900200 1.196000 -2.166700 3.982600 2.148500 -2.668400 5.034600 0.419500 -1.804400 6.240500 0.839800 -2.073700 7.014700 0.256000 -1.800300 6.369400 1.722600 -2.541900 4.961500 -0.747400 -1.199100 3.731400 -1.237600 -0.892800 3.687900 -2.349100 -0.354200 -2.007300 3.088600 0.260900 -3.516500 2.783900 1.572200 -1.046000 3.979400 0.966000 -1.266300 1.668300 0.042800 -1.899800 0.601900 -0.655800 -2.126300 0.914800 -1.676800 -2.839500 0.352900 -0.159700 -1.031400 -0.668800 -0.710000 -1.615500 -1.459000 -1.187000 0.142300 -0.440000 -1.488200 1.235700 -1.095500 -0.860100 -0.576200 -1.152800 0.681800 -1.018600 -0.559100 1.485700 0.932600 -0.932900 0.630400 1.168900 0.081600 0.956300 -0.837500 -2.545400 0.873500 -1.780800 -2.714100 1.118600 1.217800 -2.160300 -1.112400 1.470800 -1.662100 1.237300 !entry.VWU.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.VWU.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "VWU" 1 32 1 "n" 0 !entry.VWU.unit.residuesPdbSequenceNumber array int 0 !entry.VWU.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.VWU.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.WFT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 0.053451 "H5'" "H1" 0 1 131072 20 1 0.065042 "H5''" "H1" 0 1 131072 21 1 0.065042 "C4'" "CT" 0 1 131072 22 6 0.102017 "H4'" "H1" 0 1 131072 23 1 0.112458 "O4'" "OS" 0 1 131072 24 8 -0.369736 "C1'" "CT" 0 1 131072 25 6 0.037741 "C3'" "CT" 0 1 131072 26 6 0.193688 "H3'" "H1" 0 1 131072 27 1 0.058911 "C2'" "CT" 0 1 131072 28 6 0.064179 "H2'" "H1" 0 1 131072 29 1 0.093108 "O2'" "OH" 0 1 131072 30 8 -0.639744 "O3'" "OS" 0 1 131072 31 8 -0.441295 "H1'" "H2" 0 1 131072 32 1 0.192251 "HO2'" "HO" 0 1 131072 33 1 0.400978 !entry.WFT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.WFT.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WFT.unit.childsequence single int 2 !entry.WFT.unit.connect array int 15 31 !entry.WFT.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 !entry.WFT.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.WFT.unit.name single str "Cpptraj" !entry.WFT.unit.positions table dbl x dbl y dbl z -2.041900 -0.509400 -1.397500 -1.522000 -1.709700 -1.829400 -0.484500 -1.818200 -2.123500 -2.377700 -2.702200 -1.846200 -3.571200 -2.095600 -1.419700 -4.906100 -2.538700 -1.216900 -5.339500 -3.774100 -1.401600 -6.314000 -3.971000 -1.233000 -4.694800 -4.485800 -1.715500 -5.864000 -1.700300 -0.816000 -5.528700 -0.431300 -0.614100 -6.326700 0.225600 -0.292700 -4.330600 0.132700 -0.757900 -3.379500 -0.761300 -1.161400 2.290700 -2.864100 -0.103400 3.208100 -2.618700 1.042400 3.472000 -2.966100 -1.741200 1.347000 -1.559400 -0.261900 1.892800 -0.253000 -0.398800 2.514300 -0.201900 -1.294000 2.517000 -0.026600 0.467300 0.798400 0.819900 -0.501300 1.280900 1.798200 -0.538700 0.009300 0.674100 -1.682100 -1.374500 0.822400 -1.356700 -0.169400 0.821000 0.686900 -0.396100 -0.204200 0.985800 -1.418100 1.443800 0.050500 -2.311700 1.141200 0.600300 -1.354600 2.870100 -0.062200 0.301800 1.559600 1.810700 -1.874800 1.486900 -2.065800 -1.231700 3.249800 0.830400 !entry.WFT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.WFT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "WFT" 1 34 1 "n" 0 !entry.WFT.unit.residuesPdbSequenceNumber array int 0 !entry.WFT.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WFT.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.WGK.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 1.166744 "OP1" "O2" 0 1 131072 14 8 -0.775638 "OP2" "O2" 0 1 131072 15 8 -0.775638 "O5'" "OS" 0 1 131072 16 8 -0.498667 "C5'" "CI" 0 1 131072 17 6 -0.071381 "H5'" "H1" 0 1 131072 18 1 0.158699 "H5''" "H1" 0 1 131072 19 1 0.158699 "C4'" "CT" 0 1 131072 20 6 0.130178 "H4'" "H1" 0 1 131072 21 1 0.015550 "O4'" "OS" 0 1 131072 22 8 -0.418701 "C1'" "CT" 0 1 131072 23 6 0.007375 "C3'" "CT" 0 1 131072 24 6 -0.041539 "H3'" "H1" 0 1 131072 25 1 0.217153 "C2'" "CT" 0 1 131072 26 6 0.195082 "H2'" "H1" 0 1 131072 27 1 0.031429 "O3'" "OS" 0 1 131072 28 8 -0.461725 "H1'" "H2" 0 1 131072 29 1 0.226740 "O2'" "OS" 0 1 131072 30 8 -0.365785 "CM2" "CT" 0 1 131072 31 6 -0.015010 "HM'1" "H1" 0 1 131072 32 1 0.073775 "HM'2" "H1" 0 1 131072 33 1 0.073775 "HM'3" "H1" 0 1 131072 34 1 0.073775 !entry.WGK.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.WGK.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WGK.unit.childsequence single int 2 !entry.WGK.unit.connect array int 13 28 !entry.WGK.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 16 1 13 14 1 13 15 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 29 1 24 26 1 24 28 1 24 25 1 26 30 1 26 27 1 30 31 1 31 32 1 31 33 1 31 34 1 !entry.WGK.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.WGK.unit.name single str "Cpptraj" !entry.WGK.unit.positions table dbl x dbl y dbl z 1.682500 1.622800 -1.180700 2.289800 2.677300 -1.823700 1.853100 3.077700 -2.733100 3.430900 3.220200 -1.330300 3.902300 4.045100 -1.844000 3.955700 2.664100 -0.133400 5.054000 3.136300 0.392900 5.390300 2.713700 1.243600 5.534300 3.901900 -0.052500 3.388700 1.667700 0.514100 2.239200 1.134900 0.020600 1.749800 0.198900 0.657300 -2.725900 0.068900 2.916300 -3.462800 1.360800 3.030500 -1.719100 -0.244700 3.970900 -1.913900 0.120200 1.509400 -2.580300 0.321400 0.258000 -3.109500 1.277700 0.265200 -3.320500 -0.467000 0.098200 -1.620900 0.317900 -0.944100 -2.216700 0.400000 -1.854700 -0.706500 1.403600 -0.905600 0.404900 1.070800 -1.735600 -0.733000 -0.926600 -1.031300 -0.297800 -1.072900 -0.041500 0.401200 -0.458300 -1.963000 1.337700 -0.888700 -1.606300 -1.410600 -2.116700 -1.435600 0.242500 1.531700 -2.711000 0.288600 -0.802100 -3.356400 -0.901500 -0.450600 -4.063700 -0.794000 -0.748500 -5.107500 -1.083700 0.623600 -4.035500 -1.766500 -0.972700 -3.655100 !entry.WGK.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.WGK.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "WGK" 1 35 1 "n" 0 !entry.WGK.unit.residuesPdbSequenceNumber array int 0 !entry.WGK.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WGK.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.WJN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.074363 "H5'" "H1" 0 1 131072 21 1 0.153464 "H5''" "H1" 0 1 131072 22 1 0.153464 "C4'" "CT" 0 1 131072 23 6 0.125884 "H4'" "H1" 0 1 131072 24 1 0.015037 "O4'" "OS" 0 1 131072 25 8 -0.436193 "C1'" "CT" 0 1 131072 26 6 0.020640 "C3'" "CT" 0 1 131072 27 6 -0.043275 "H3'" "H1" 0 1 131072 28 1 0.209989 "C2'" "CT" 0 1 131072 29 6 0.188646 "H2'" "H1" 0 1 131072 30 1 0.030392 "O3'" "OS" 0 1 131072 31 8 -0.389687 "H1'" "H2" 0 1 131072 32 1 0.216774 "O2'" "OS" 0 1 131072 33 8 -0.381066 "CM2" "CT" 0 1 131072 34 6 -0.015638 "HM'1" "H1" 0 1 131072 35 1 0.071341 "HM'2" "H1" 0 1 131072 36 1 0.071341 "HM'3" "H1" 0 1 131072 37 1 0.071341 !entry.WJN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.WJN.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WJN.unit.childsequence single int 2 !entry.WJN.unit.connect array int 16 31 !entry.WJN.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 33 1 29 30 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.WJN.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.WJN.unit.name single str "Cpptraj" !entry.WJN.unit.positions table dbl x dbl y dbl z 1.758700 1.519500 -1.249400 2.602700 2.396100 -1.889900 2.274100 3.023500 -2.710600 3.827000 2.410000 -1.429500 3.799000 1.470200 -0.388700 4.829900 1.024800 0.519500 6.008900 1.381500 0.595600 4.399200 0.067900 1.420800 5.061600 -0.256900 2.099900 3.127900 -0.408700 1.456500 2.849000 -1.323100 2.351000 3.564700 -1.969500 2.640800 1.873600 -1.615100 2.404500 2.149100 -0.021100 0.645200 2.535600 0.924300 -0.267300 -1.105400 -1.428400 2.663100 -2.636800 -2.748600 2.665900 0.135300 -2.244200 2.763600 -1.092000 -0.723100 1.207900 -2.036400 0.283000 0.847100 -2.034700 1.084300 1.589800 -3.041200 -0.145500 0.818500 -1.727100 0.907700 -0.524900 -2.552900 1.576200 -0.777300 -0.529400 1.681700 -0.454200 0.313400 1.298100 -1.536400 -1.564500 -0.136800 -1.649200 -1.914400 -1.117100 -1.319800 -0.040100 -0.166500 -1.825300 0.346200 -0.780100 -1.012500 -2.279700 0.301500 -2.801200 0.027100 1.885500 -2.410600 0.450300 -0.762800 -3.037600 0.488000 0.039000 -4.215900 0.817600 -0.577100 -5.053700 1.198800 0.858100 -4.102100 -0.495100 0.440500 -4.458300 !entry.WJN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.WJN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "WJN" 1 38 1 "n" 0 !entry.WJN.unit.residuesPdbSequenceNumber array int 0 !entry.WJN.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WJN.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.WKV.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.063776 "H5'" "H1" 0 1 131072 20 1 0.135786 "H5''" "H1" 0 1 131072 21 1 0.135786 "C4'" "CT" 0 1 131072 22 6 0.206232 "H4'" "H1" 0 1 131072 23 1 0.043583 "O4'" "OS" 0 1 131072 24 8 -0.472283 "C1'" "CT" 0 1 131072 25 6 -0.010460 "C3'" "CT" 0 1 131072 26 6 0.107061 "H3'" "H1" 0 1 131072 27 1 0.193759 "C2'" "CT" 0 1 131072 28 6 0.030883 "H2'" "H1" 0 1 131072 29 1 0.073770 "F2'" "F" 0 1 131072 30 9 -0.234534 "O3'" "OS" 0 1 131072 31 8 -0.375430 "H1'" "H2" 0 1 131072 32 1 0.217713 !entry.WKV.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.WKV.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WKV.unit.childsequence single int 2 !entry.WKV.unit.connect array int 15 31 !entry.WKV.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 !entry.WKV.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.WKV.unit.name single str "Cpptraj" !entry.WKV.unit.positions table dbl x dbl y dbl z 0.314700 -2.121200 0.473400 1.471400 -1.923800 1.165900 2.136600 -1.118300 0.881900 1.820500 -2.739300 2.219900 3.092600 -2.515500 2.959400 0.986600 -3.792700 2.616700 1.232800 -4.558200 3.547200 -0.177300 -3.965800 1.912600 -0.778500 -4.718800 2.195500 -0.590800 -3.198600 0.853000 -1.664000 -3.481000 0.324100 3.723500 -3.401900 2.881700 2.877600 -2.325000 4.011800 3.634100 -1.661400 2.551400 4.538400 1.722000 0.154400 5.054400 1.070300 1.996400 5.450800 1.018600 -0.787000 3.043200 1.168300 -0.125300 2.379400 1.388100 -1.369700 2.968500 0.965200 -2.186100 2.265400 2.459600 -1.548500 0.988000 0.738700 -1.395600 0.491300 0.993600 -2.334300 1.089000 -0.676600 -1.307700 -0.078300 -1.193300 -0.671500 0.092900 1.172300 -0.230500 0.680400 1.194700 0.689700 -0.897400 0.006100 -0.170900 -1.253300 -0.148800 0.849500 -1.973800 0.196800 -1.024000 -0.538300 2.429300 -0.456400 -0.686300 -1.737100 -1.403400 !entry.WKV.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.WKV.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "WKV" 1 33 1 "n" 0 !entry.WKV.unit.residuesPdbSequenceNumber array int 0 !entry.WKV.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WKV.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.WSP.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.893844 "S1" "S" 0 1 131072 13 16 -0.709805 "OP2" "O2" 0 1 131072 14 8 -0.658489 "O5'" "OS" 0 1 131072 15 8 -0.408750 "C5'" "CI" 0 1 131072 16 6 -0.041410 "H5'" "H1" 0 1 131072 17 1 0.122186 "H5''" "H1" 0 1 131072 18 1 0.122186 "C4'" "CT" 0 1 131072 19 6 0.170434 "H4'" "H1" 0 1 131072 20 1 0.049375 "O4'" "OS" 0 1 131072 21 8 -0.487712 "C1'" "CT" 0 1 131072 22 6 0.074573 "C3'" "CT" 0 1 131072 23 6 0.071625 "H3'" "H1" 0 1 131072 24 1 0.199611 "C2'" "CT" 0 1 131072 25 6 0.102053 "H2'" "H1" 0 1 131072 26 1 -0.003412 "O2'" "OS" 0 1 131072 27 8 -0.468213 "O3'" "OS" 0 1 131072 28 8 -0.378756 "H1'" "H2" 0 1 131072 29 1 0.201811 "C6'" "CT" 0 1 131072 30 6 0.142101 "H6'" "H1" 0 1 131072 31 1 0.028320 "H6''" "H1" 0 1 131072 32 1 0.028320 "C7'" "CT" 0 1 131072 33 6 0.177915 "H7'" "H1" 0 1 131072 34 1 0.039424 "O7'" "OS" 0 1 131072 35 8 -0.398324 "H7''" "H1" 0 1 131072 36 1 0.039424 "C8'" "CT" 0 1 131072 37 6 0.071642 "H8'1" "H1" 0 1 131072 38 1 0.041639 "H8'2" "H1" 0 1 131072 39 1 0.041639 "H8'3" "H1" 0 1 131072 40 1 0.041639 !entry.WSP.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.WSP.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WSP.unit.childsequence single int 2 !entry.WSP.unit.connect array int 12 28 !entry.WSP.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 27 30 1 30 33 1 30 31 1 30 32 1 33 35 1 33 34 1 33 36 1 35 37 1 37 38 1 37 39 1 37 40 1 !entry.WSP.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 !entry.WSP.unit.name single str "Cpptraj" !entry.WSP.unit.positions table dbl x dbl y dbl z -0.460800 2.296800 -1.962500 -0.039600 2.790300 -3.181300 0.360400 2.107600 -3.924300 -0.116900 4.118500 -3.464600 0.220600 4.489100 -4.422500 -0.648300 5.068100 -2.512500 -0.746400 6.280300 -2.691600 -1.066300 4.508100 -1.328700 -1.449800 5.133900 -0.643700 -1.013000 3.166700 -1.001800 -1.430300 2.820000 0.105600 -5.158100 -0.331500 1.134500 -6.405600 -0.938300 -0.337200 -5.083200 -1.469900 2.090300 -3.683800 -0.149900 0.483800 -3.023800 -1.213000 -0.202300 -3.617900 -1.528100 -1.061500 -2.915800 -2.068400 0.467300 -1.626300 -0.814200 -0.701800 -1.150200 -1.690200 -1.149400 -1.680600 0.224200 -1.669800 -0.386300 0.824500 -1.708900 -0.712400 -0.267200 0.395400 -1.267000 0.491200 0.948100 0.382400 0.434600 -0.429600 0.761600 1.318800 0.086700 1.450600 -0.424500 -0.832200 -0.245600 -1.272700 1.290800 0.164000 0.369900 -2.536700 2.548500 -0.419400 0.077500 2.216500 -0.717300 1.072300 2.971400 0.585000 0.129900 3.631800 -1.401700 -0.395100 3.149900 -2.356700 -0.608400 4.641200 -1.630200 0.589300 4.080200 -1.034200 -1.319700 5.526700 -0.530900 0.765800 6.296900 -0.803500 1.488200 4.990000 0.339700 1.145000 6.008900 -0.277500 -0.179900 !entry.WSP.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.WSP.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "WSP" 1 41 1 "n" 0 !entry.WSP.unit.residuesPdbSequenceNumber array int 0 !entry.WSP.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WSP.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.WUC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.046726 "H5'" "H1" 0 1 131072 20 1 0.109519 "H5''" "H1" 0 1 131072 21 1 0.109519 "C4'" "CT" 0 1 131072 22 6 0.152765 "H4'" "H1" 0 1 131072 23 1 0.044256 "O4'" "OS" 0 1 131072 24 8 -0.550317 "C1'" "CT" 0 1 131072 25 6 0.039074 "C3'" "CT" 0 1 131072 26 6 0.064200 "H3'" "H1" 0 1 131072 27 1 0.178918 "C2'" "CT" 0 1 131072 28 6 0.091473 "H2'" "H1" 0 1 131072 29 1 -0.003850 "O2'" "OS" 0 1 131072 30 8 -0.528314 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.713878 "H1'" "H2" 0 1 131072 33 1 0.199037 "C6'" "CT" 0 1 131072 34 6 0.127369 "H6'" "H1" 0 1 131072 35 1 0.025384 "H6''" "H1" 0 1 131072 36 1 0.025384 "C7'" "CT" 0 1 131072 37 6 0.159470 "H7'" "H1" 0 1 131072 38 1 0.035337 "O7'" "OS" 0 1 131072 39 8 -0.449455 "H7''" "H1" 0 1 131072 40 1 0.035337 "C8'" "CT" 0 1 131072 41 6 0.064215 "H8'1" "H1" 0 1 131072 42 1 0.037322 "H8'2" "H1" 0 1 131072 43 1 0.037322 "H8'3" "H1" 0 1 131072 44 1 0.037322 !entry.WUC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.WUC.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WUC.unit.childsequence single int 2 !entry.WUC.unit.connect array int 15 0 !entry.WUC.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.WUC.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.WUC.unit.name single str "Cpptraj" !entry.WUC.unit.positions table dbl x dbl y dbl z -0.391800 2.078100 -1.288100 -1.632400 2.674900 -1.267100 -2.551000 2.102100 -1.323000 -1.604400 3.981700 -1.165900 -0.227800 4.265000 -1.126000 0.554100 5.447900 -1.027700 0.073300 6.676800 -0.938000 0.725400 7.443800 -0.876500 -0.926600 6.821400 -0.940800 1.888400 5.402400 -1.020500 2.465300 4.209600 -1.110700 3.547800 4.204100 -1.103300 1.877600 3.019200 -1.209300 0.514500 3.113800 -1.205700 -5.314800 0.099000 0.122600 -5.958100 -0.054200 -1.210600 -5.746600 1.981700 0.718600 -3.713000 0.034100 -0.103700 -3.067300 -1.167300 -0.521100 -3.475400 -1.492900 -1.480100 -3.250200 -1.956000 0.211400 -1.545500 -0.997400 -0.672800 -1.113100 -1.976000 -0.894500 -1.210600 -0.118700 -1.743200 -0.051600 0.633500 -1.373800 -0.859500 -0.448600 0.583500 -1.456300 0.379700 0.975700 0.443700 0.115500 -0.003700 0.806600 0.934500 0.622500 1.455000 -0.892000 -0.134400 -0.671300 -1.467400 1.585500 -0.039000 -1.197700 2.319000 0.736400 0.511900 -2.119600 2.734700 -0.364400 -0.496400 3.027000 0.424500 0.198100 2.675900 0.071900 -1.494200 3.822200 -1.458600 -0.531200 3.400600 -2.343600 -1.012000 4.327800 -1.826300 0.757200 4.646000 -1.111500 -1.157800 5.235800 -0.876600 1.305100 5.606200 -1.246700 2.263000 4.740800 0.081700 1.470400 6.084600 -0.735800 0.632300 !entry.WUC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.WUC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "WUC" 1 45 1 "n" 0 !entry.WUC.unit.residuesPdbSequenceNumber array int 0 !entry.WUC.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WUC.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.WVX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.894036 "OP1" "O2" 0 1 131072 14 8 -0.658772 "S2" "S" 0 1 131072 15 16 -0.710061 "O5'" "OS" 0 1 131072 16 8 -0.408403 "C5'" "CI" 0 1 131072 17 6 -0.077191 "H5'" "H1" 0 1 131072 18 1 0.113083 "H5''" "H1" 0 1 131072 19 1 0.113083 "C4'" "CT" 0 1 131072 20 6 0.171750 "H4'" "H1" 0 1 131072 21 1 0.036296 "O4'" "OS" 0 1 131072 22 8 -0.571621 "C1'" "CT" 0 1 131072 23 6 0.006125 "C3'" "CT" 0 1 131072 24 6 0.089161 "H3'" "H1" 0 1 131072 25 1 0.161363 "C2'" "CT" 0 1 131072 26 6 0.025719 "H2'" "H1" 0 1 131072 27 1 0.061436 "F2'" "F" 0 1 131072 28 9 -0.283865 "O3'" "OH" 0 1 131072 29 8 -0.400000 "HO3'" "HO" 0 1 131072 30 1 0.674818 "H1'" "H2" 0 1 131072 31 1 0.188284 !entry.WVX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.WVX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WVX.unit.childsequence single int 2 !entry.WVX.unit.connect array int 13 0 !entry.WVX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 31 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 29 30 1 !entry.WVX.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.WVX.unit.name single str "Cpptraj" !entry.WVX.unit.positions table dbl x dbl y dbl z 0.374100 -2.227700 0.081300 1.696400 -2.315000 0.453200 2.397300 -1.556500 0.121900 2.122000 -3.341100 1.232700 3.160100 -3.402000 1.522500 1.155400 -4.302800 1.633600 1.499100 -5.316200 2.383100 0.784300 -5.976900 2.643700 2.457100 -5.417600 2.678600 -0.115600 -4.247000 1.288800 -0.531500 -3.214400 0.509100 -1.723500 -3.189500 0.188000 4.742900 1.425000 -0.019400 5.305700 0.692000 1.146800 4.780400 3.377900 0.503900 3.186800 0.992400 -0.142700 2.335900 1.537300 -1.150100 2.759800 1.350100 -2.138600 2.255700 2.617700 -1.014400 0.918100 0.942400 -1.113400 0.304500 1.478100 -1.842000 0.914300 -0.438500 -1.467700 -0.139700 -1.100500 -0.760700 0.235400 1.052000 0.255400 0.952300 0.778500 1.034800 -0.827800 -0.044700 0.123500 -1.090000 -0.451400 1.102200 -1.970600 0.411600 -0.518800 -0.315300 2.362400 0.474000 -0.756600 2.461800 1.368200 -0.875000 -1.498600 -1.467900 !entry.WVX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.WVX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "WVX" 1 32 1 "n" 0 !entry.WVX.unit.residuesPdbSequenceNumber array int 0 !entry.WVX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WVX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.WZI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.086219 "H5'" "H1" 0 1 131072 21 1 0.132648 "H5''" "H1" 0 1 131072 22 1 0.132648 "C4'" "CT" 0 1 131072 23 6 0.108809 "H4'" "H1" 0 1 131072 24 1 0.012997 "O4'" "OS" 0 1 131072 25 8 -0.505736 "C1'" "CT" 0 1 131072 26 6 -0.009688 "C3'" "CT" 0 1 131072 27 6 -0.050174 "H3'" "H1" 0 1 131072 28 1 0.181506 "C2'" "CT" 0 1 131072 29 6 0.163058 "H2'" "H1" 0 1 131072 30 1 0.026269 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.666358 "H1'" "H2" 0 1 131072 33 1 0.210921 "O2'" "OS" 0 1 131072 34 8 -0.441820 "CM2" "CT" 0 1 131072 35 6 -0.018131 "HM'1" "H1" 0 1 131072 36 1 0.061664 "HM'2" "H1" 0 1 131072 37 1 0.061664 "HM'3" "H1" 0 1 131072 38 1 0.061664 !entry.WZI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.WZI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WZI.unit.childsequence single int 2 !entry.WZI.unit.connect array int 16 0 !entry.WZI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 34 1 29 30 1 31 32 1 34 35 1 35 36 1 35 37 1 35 38 1 !entry.WZI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 !entry.WZI.unit.name single str "Cpptraj" !entry.WZI.unit.positions table dbl x dbl y dbl z 1.520500 1.615200 -1.261300 2.021200 2.715700 -1.925100 1.483500 3.108900 -2.779600 3.174500 3.315200 -1.528300 3.708500 4.522600 -2.290700 3.824500 2.742200 -0.375000 4.948100 3.214800 0.120400 5.331800 2.764200 0.937500 5.391700 4.018300 -0.298200 3.352800 1.703000 0.292500 2.189000 1.125700 -0.116600 1.796200 0.161800 0.544300 3.057900 4.784300 -3.126600 4.705000 4.301100 -2.676300 3.778900 5.378900 -1.617900 -2.783200 -0.198000 3.009900 -3.393200 1.128300 3.301900 -1.409100 -0.495700 4.463300 -1.981100 -0.068100 1.605200 -2.665200 0.167600 0.374000 -3.205400 1.115200 0.427300 -3.397500 -0.625300 0.206800 -1.732900 0.212400 -0.850200 -2.360100 0.290200 -1.740000 -0.844800 1.322600 -0.833000 0.225400 1.022800 -1.730700 -0.822400 -1.012000 -0.990900 -0.341800 -1.166500 -0.021900 0.253300 -0.505900 -1.971600 1.217700 -0.910200 -1.661800 -1.524200 -2.203300 -1.397100 -0.937100 -3.011600 -1.477600 -0.012500 1.474300 -2.693500 0.082500 -0.862100 -3.357500 -1.123000 -0.486800 -4.027500 -1.068800 -0.816400 -5.066200 -1.264800 0.593700 -4.024500 -1.990700 -0.962600 -3.570800 !entry.WZI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.WZI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "WZI" 1 39 1 "n" 0 !entry.WZI.unit.residuesPdbSequenceNumber array int 0 !entry.WZI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.WZI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.XAR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 1.166744 "OP1" "O2" 0 1 131072 14 8 -0.775638 "OP2" "O2" 0 1 131072 15 8 -0.775638 "O5'" "OS" 0 1 131072 16 8 -0.498667 "C5'" "CI" 0 1 131072 17 6 -0.039715 "H5'" "H1" 0 1 131072 18 1 0.126227 "H5''" "H1" 0 1 131072 19 1 0.126227 "C4'" "CT" 0 1 131072 20 6 0.176070 "H4'" "H1" 0 1 131072 21 1 0.051008 "O4'" "OS" 0 1 131072 22 8 -0.467742 "C1'" "CT" 0 1 131072 23 6 0.007544 "C3'" "CT" 0 1 131072 24 6 0.073994 "H3'" "H1" 0 1 131072 25 1 0.206213 "C2'" "CT" 0 1 131072 26 6 0.105428 "H2'" "H1" 0 1 131072 27 1 -0.003272 "O2'" "OS" 0 1 131072 28 8 -0.449041 "O3'" "OS" 0 1 131072 29 8 -0.448378 "H1'" "H2" 0 1 131072 30 1 0.231916 "C6'" "CT" 0 1 131072 31 6 0.146800 "H6'" "H1" 0 1 131072 32 1 0.029256 "H6''" "H1" 0 1 131072 33 1 0.029256 "C7'" "CT" 0 1 131072 34 6 0.183798 "H7'" "H1" 0 1 131072 35 1 0.040728 "O7'" "OS" 0 1 131072 36 8 -0.382014 "H7''" "H1" 0 1 131072 37 1 0.040728 "C8'" "CT" 0 1 131072 38 6 0.074011 "H8'1" "H1" 0 1 131072 39 1 0.043016 "H8'2" "H1" 0 1 131072 40 1 0.043016 "H8'3" "H1" 0 1 131072 41 1 0.043016 !entry.XAR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.XAR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XAR.unit.childsequence single int 2 !entry.XAR.unit.connect array int 13 29 !entry.XAR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 16 1 13 14 1 13 15 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 31 1 31 34 1 31 32 1 31 33 1 34 36 1 34 35 1 34 37 1 36 38 1 38 39 1 38 40 1 38 41 1 !entry.XAR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 !entry.XAR.unit.name single str "Cpptraj" !entry.XAR.unit.positions table dbl x dbl y dbl z -0.322700 2.212900 -2.068300 0.137100 2.629400 -3.296000 0.513700 1.898500 -4.004400 0.124900 3.945300 -3.625800 0.491600 4.263600 -4.590400 -0.385200 4.855600 -2.662100 -0.422100 6.137100 -2.913500 -0.793500 6.747700 -2.203100 -0.086600 6.484000 -3.797900 -0.848500 4.486100 -1.486200 -0.841400 3.164400 -1.165100 -1.283300 2.867600 -0.052000 -5.225300 -0.272300 1.008700 -6.107400 -0.596700 -0.149500 -5.516400 0.979300 1.765600 -3.723400 -0.106300 0.416400 -3.060000 -1.176300 -0.262200 -3.637100 -1.477100 -1.139600 -2.982000 -2.041300 0.400900 -1.640000 -0.807800 -0.728000 -1.167000 -1.702000 -1.141800 -1.638100 0.210500 -1.719700 -0.318500 0.750500 -1.749800 -0.746200 -0.251400 0.381300 -1.296500 0.550700 0.874500 0.397900 0.380400 -0.435400 0.798100 1.267400 0.059600 1.440500 -0.530500 -0.784700 -0.346100 -1.231800 1.340200 0.233400 0.233300 -2.540500 2.515000 -0.538200 0.152000 2.148500 -0.793500 1.146400 2.973600 0.451100 0.185200 3.571100 -1.573200 -0.265300 3.060600 -2.518700 -0.452400 4.554800 -1.798500 0.745000 4.047500 -1.255100 -1.194100 5.478400 -0.727000 0.894000 6.225100 -0.999400 1.640600 4.969300 0.177600 1.228800 5.986000 -0.530100 -0.051800 !entry.XAR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.XAR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "XAR" 1 42 1 "n" 0 !entry.XAR.unit.residuesPdbSequenceNumber array int 0 !entry.XAR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XAR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.XFR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.894036 "OP1" "O2" 0 1 131072 13 8 -0.658772 "S2" "S" 0 1 131072 14 16 -0.710061 "O5'" "OS" 0 1 131072 15 8 -0.408403 "C5'" "CI" 0 1 131072 16 6 -0.087045 "H5'" "H1" 0 1 131072 17 1 0.131197 "H5''" "H1" 0 1 131072 18 1 0.131197 "C4'" "CT" 0 1 131072 19 6 0.107619 "H4'" "H1" 0 1 131072 20 1 0.012855 "O4'" "OS" 0 1 131072 21 8 -0.510582 "C1'" "CT" 0 1 131072 22 6 0.062267 "C3'" "CT" 0 1 131072 23 6 -0.050655 "H3'" "H1" 0 1 131072 24 1 0.179521 "C2'" "CT" 0 1 131072 25 6 0.161275 "H2'" "H1" 0 1 131072 26 1 0.025982 "O3'" "OH" 0 1 131072 27 8 -0.400000 "HO3'" "HO" 0 1 131072 28 1 0.657688 "H1'" "H2" 0 1 131072 29 1 0.168508 "O2'" "OS" 0 1 131072 30 8 -0.446053 "CM2" "CT" 0 1 131072 31 6 -0.018304 "HM'1" "H1" 0 1 131072 32 1 0.060990 "HM'2" "H1" 0 1 131072 33 1 0.060990 "HM'3" "H1" 0 1 131072 34 1 0.060990 !entry.XFR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.XFR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XFR.unit.childsequence single int 2 !entry.XFR.unit.connect array int 12 0 !entry.XFR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 27 1 23 24 1 25 30 1 25 26 1 27 28 1 30 31 1 31 32 1 31 33 1 31 34 1 !entry.XFR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.XFR.unit.name single str "Cpptraj" !entry.XFR.unit.positions table dbl x dbl y dbl z 1.692200 1.609800 -0.891000 2.329300 2.697800 -1.454000 1.922900 3.145800 -2.355100 3.457000 3.216400 -0.897600 3.944800 4.066800 -1.353300 4.033300 2.661700 0.306700 5.049200 3.069600 0.865800 3.340800 1.593200 0.824600 3.706100 1.183600 1.665200 2.189400 1.039100 0.298000 1.691400 0.072600 0.879800 -2.988600 -0.254100 2.848300 -3.587200 1.074600 3.152400 -1.735600 -0.649300 4.385500 -2.077900 -0.085400 1.516100 -2.657400 0.222900 0.248200 -3.182000 1.179000 0.304300 -3.387700 -0.545100 -0.016400 -1.624700 0.305400 -0.889500 -2.168600 0.452300 -1.824200 -0.717400 1.386600 -0.727100 0.434600 1.101400 -1.523900 -0.738100 -0.937800 -1.020300 -0.362800 -1.173600 -0.021300 0.444700 -0.410400 -1.855800 1.360400 -0.863400 -1.473400 -1.430700 -2.073500 -1.573500 -0.861200 -2.893100 -1.655200 0.318000 1.628500 -2.469800 0.405300 -0.686000 -3.269900 -0.706800 -0.215900 -4.034500 -0.562000 -0.494600 -5.079400 -0.797800 0.869000 -3.985500 -1.637700 -0.669000 -3.693600 !entry.XFR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.XFR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "XFR" 1 35 1 "n" 0 !entry.XFR.unit.residuesPdbSequenceNumber array int 0 !entry.XFR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XFR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.XNO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.040489 "H5'" "H1" 0 1 131072 20 1 0.124381 "H5''" "H1" 0 1 131072 21 1 0.124381 "C4'" "CT" 0 1 131072 22 6 0.173495 "H4'" "H1" 0 1 131072 23 1 0.050262 "O4'" "OS" 0 1 131072 24 8 -0.476866 "C1'" "CT" 0 1 131072 25 6 -0.010318 "C3'" "CT" 0 1 131072 26 6 0.072912 "H3'" "H1" 0 1 131072 27 1 0.203197 "C2'" "CT" 0 1 131072 28 6 0.103886 "H2'" "H1" 0 1 131072 29 1 -0.003336 "O2'" "OS" 0 1 131072 30 8 -0.457800 "O3'" "OS" 0 1 131072 31 8 -0.369987 "H1'" "H2" 0 1 131072 32 1 0.220063 "C6'" "CT" 0 1 131072 33 6 0.144653 "H6'" "H1" 0 1 131072 34 1 0.028829 "H6''" "H1" 0 1 131072 35 1 0.028829 "C7'" "CT" 0 1 131072 36 6 0.181110 "H7'" "H1" 0 1 131072 37 1 0.040132 "O7'" "OS" 0 1 131072 38 8 -0.389465 "H7''" "H1" 0 1 131072 39 1 0.040132 "C8'" "CT" 0 1 131072 40 6 0.072929 "H8'1" "H1" 0 1 131072 41 1 0.042387 "H8'2" "H1" 0 1 131072 42 1 0.042387 "H8'3" "H1" 0 1 131072 43 1 0.042387 !entry.XNO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.XNO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XNO.unit.childsequence single int 2 !entry.XNO.unit.connect array int 15 31 !entry.XNO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 33 36 1 33 34 1 33 35 1 36 38 1 36 37 1 36 39 1 38 40 1 40 41 1 40 42 1 40 43 1 !entry.XNO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 !entry.XNO.unit.name single str "Cpptraj" !entry.XNO.unit.positions table dbl x dbl y dbl z -1.869000 2.556300 0.519800 -3.082100 2.311400 1.089600 -3.621500 1.407400 0.838700 -3.647100 3.200600 1.977000 -4.977500 2.920800 2.582700 -2.980400 4.380600 2.330400 -3.421000 5.216100 3.118000 -1.757400 4.602600 1.751800 -1.277100 5.448300 2.001600 -1.133800 3.769000 0.857800 -0.037900 4.115300 0.421600 -4.871300 2.798300 3.661300 -5.410100 2.010900 2.165300 -5.654600 3.753000 2.385400 -5.488100 -1.831400 0.547100 -6.389500 -1.462900 -0.577800 -6.287600 -0.963200 2.187700 -4.069700 -1.099000 0.284100 -3.241700 -1.446500 -0.824300 -3.783700 -1.287300 -1.758600 -2.965200 -2.501200 -0.764000 -1.954100 -0.609000 -0.863700 -1.318200 -0.971200 -1.674600 -2.236600 0.767100 -1.087300 -1.233800 1.552100 -0.437600 -1.159100 -0.657600 0.442700 -1.845700 -0.504600 1.276400 -0.281500 0.594600 0.299100 -0.005700 1.001100 1.274900 0.864800 0.415800 -0.534500 -0.443200 -1.875700 0.624500 -0.641200 2.083700 -1.188800 2.037900 0.056600 0.192000 1.871700 -0.869400 0.742900 2.286000 0.850800 0.897900 3.216900 -0.149800 -0.772100 2.882600 -0.803800 -1.578500 4.342300 -0.767600 -0.146300 3.504400 0.808000 -1.209100 5.044500 0.091500 0.743900 5.916300 -0.433600 1.135600 4.409400 0.380300 1.582300 5.382700 0.986200 0.218400 !entry.XNO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.XNO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "XNO" 1 44 1 "n" 0 !entry.XNO.unit.residuesPdbSequenceNumber array int 0 !entry.XNO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XNO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.XOL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 0.046066 "H5'" "H1" 0 1 131072 21 1 0.056055 "H5''" "H1" 0 1 131072 22 1 0.056055 "C4'" "CT" 0 1 131072 23 6 0.087921 "H4'" "H1" 0 1 131072 24 1 0.096920 "O4'" "OS" 0 1 131072 25 8 -0.416694 "C1'" "CT" 0 1 131072 26 6 0.015768 "C3'" "CT" 0 1 131072 27 6 0.166926 "H3'" "H1" 0 1 131072 28 1 0.050771 "C2'" "CT" 0 1 131072 29 6 0.055312 "H2'" "H1" 0 1 131072 30 1 0.080244 "O2'" "OH" 0 1 131072 31 8 -0.560500 "O3'" "OH" 0 1 131072 32 8 -0.560500 "HO3'" "HO" 0 1 131072 33 1 0.484254 "H1'" "H2" 0 1 131072 34 1 0.165606 "HO2'" "HO" 0 1 131072 35 1 0.484254 !entry.XOL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.XOL.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XOL.unit.childsequence single int 2 !entry.XOL.unit.connect array int 16 0 !entry.XOL.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 !entry.XOL.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 !entry.XOL.unit.name single str "Cpptraj" !entry.XOL.unit.positions table dbl x dbl y dbl z -2.003600 -0.702800 -1.073800 -1.435000 -1.928900 -1.329100 -0.405400 -2.032100 -1.650200 -2.237000 -2.947800 -1.148600 -3.445200 -2.350900 -0.759000 -4.728700 -2.920600 -0.422900 -5.069400 -4.105900 -0.380700 -5.687000 -1.974100 -0.107000 -6.592000 -2.309200 0.165500 -5.452400 -0.636600 -0.114500 -6.447400 0.153800 0.201400 -7.396500 -0.141900 0.029200 -6.239600 1.139900 0.259200 -4.284900 -0.067100 -0.407900 -3.311000 -0.976900 -0.723400 2.802900 -2.600200 -0.155100 3.844700 -2.145800 0.805600 3.736600 -2.770100 -1.940800 1.703700 -1.418400 -0.283100 2.068400 -0.089800 -0.636900 2.530200 -0.083500 -1.625300 2.796300 0.290700 0.081400 0.858800 0.860400 -0.656100 1.228400 1.872300 -0.833500 -0.058800 0.545300 -1.705100 -1.396700 0.650100 -1.211600 0.055500 0.879200 0.653400 -0.053700 -0.135400 1.043300 -1.309700 1.361300 0.148100 -2.103600 1.036000 0.823900 -1.372400 2.776900 -0.058400 0.584900 1.744100 1.660900 1.370100 1.329900 2.085800 -2.017900 1.237500 -1.891600 -1.131100 3.240200 0.775500 !entry.XOL.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.XOL.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "XOL" 1 36 1 "n" 0 !entry.XOL.unit.residuesPdbSequenceNumber array int 0 !entry.XOL.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XOL.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.XWO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.075279 "H5'" "H1" 0 1 131072 20 1 0.151856 "H5''" "H1" 0 1 131072 21 1 0.151856 "C4'" "CT" 0 1 131072 22 6 0.124565 "H4'" "H1" 0 1 131072 23 1 0.014879 "O4'" "OS" 0 1 131072 24 8 -0.441564 "C1'" "CT" 0 1 131072 25 6 0.072072 "C3'" "CT" 0 1 131072 26 6 -0.043808 "H3'" "H1" 0 1 131072 27 1 0.207789 "C2'" "CT" 0 1 131072 28 6 0.186670 "H2'" "H1" 0 1 131072 29 1 0.030073 "O3'" "OS" 0 1 131072 30 8 -0.394117 "H1'" "H2" 0 1 131072 31 1 0.192904 "O2'" "OS" 0 1 131072 32 8 -0.385758 "CM2" "CT" 0 1 131072 33 6 -0.015830 "HM'1" "H1" 0 1 131072 34 1 0.070594 "HM'2" "H1" 0 1 131072 35 1 0.070594 "HM'3" "H1" 0 1 131072 36 1 0.070594 !entry.XWO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.XWO.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XWO.unit.childsequence single int 2 !entry.XWO.unit.connect array int 15 30 !entry.XWO.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 32 1 28 29 1 32 33 1 33 34 1 33 35 1 33 36 1 !entry.XWO.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 !entry.XWO.unit.name single str "Cpptraj" !entry.XWO.unit.positions table dbl x dbl y dbl z 4.857500 3.376400 -0.087500 3.764200 2.923100 -0.430300 3.159000 1.981200 0.370300 1.941500 1.378400 0.136900 1.531000 0.572800 0.972900 1.269700 1.741200 -1.047900 1.793800 2.717300 -1.877700 2.994500 3.301800 -1.614500 3.530300 4.363500 -2.563000 3.644200 1.713400 1.207600 1.237000 3.027100 -2.755100 3.674900 5.296700 -2.017100 4.495500 4.042700 -2.957200 2.845200 4.537600 -3.393400 -2.551700 -1.131200 2.858500 -2.538400 0.030300 3.788800 -1.127300 -2.394300 3.539000 -2.064100 -0.596100 1.407400 -2.853700 0.313600 0.641500 -3.020300 1.231600 1.210200 -3.830100 -0.130000 0.431300 -2.197200 0.690300 -0.697500 -2.945400 1.221100 -1.290300 -1.095600 1.574800 -0.497800 -0.067100 1.158700 -1.384100 -1.699700 -0.529800 -1.506200 -2.008400 -1.464900 -1.034400 -0.175400 -0.373500 -1.394200 0.090000 -0.754500 -0.409100 -2.198700 -0.441400 -2.837900 -0.346000 1.489700 -2.386400 0.615900 -1.113700 -2.338200 0.816500 -0.551900 -3.633100 1.375000 -1.261700 -4.245000 1.400200 0.366900 -3.568400 -0.130300 -0.347700 -4.131700 !entry.XWO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.XWO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "XWO" 1 37 1 "n" 0 !entry.XWO.unit.residuesPdbSequenceNumber array int 0 !entry.XWO.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XWO.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YAM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.064940 "H5'" "H1" 0 1 131072 21 1 0.133816 "H5''" "H1" 0 1 131072 22 1 0.133816 "C4'" "CT" 0 1 131072 23 6 0.203240 "H4'" "H1" 0 1 131072 24 1 0.042951 "O4'" "OS" 0 1 131072 25 8 -0.480901 "C1'" "CT" 0 1 131072 26 6 0.020974 "C3'" "CT" 0 1 131072 27 6 0.105508 "H3'" "H1" 0 1 131072 28 1 0.190948 "C2'" "CT" 0 1 131072 29 6 0.030435 "H2'" "H1" 0 1 131072 30 1 0.072700 "F2'" "F" 0 1 131072 31 9 -0.238814 "O3'" "OS" 0 1 131072 32 8 -0.381924 "H1'" "H2" 0 1 131072 33 1 0.220280 !entry.YAM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.YAM.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YAM.unit.childsequence single int 2 !entry.YAM.unit.connect array int 16 32 !entry.YAM.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 26 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 !entry.YAM.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.YAM.unit.name single str "Cpptraj" !entry.YAM.unit.positions table dbl x dbl y dbl z -0.087800 -1.931500 0.253300 0.508800 -2.010300 1.493500 0.594700 -1.162400 2.161300 0.963800 -3.197500 1.803100 0.652800 -3.974900 0.678600 0.878300 -5.371400 0.389900 1.419300 -6.235000 1.085900 0.394200 -5.765000 -0.844900 0.489900 -6.732800 -1.089100 -0.237800 -4.925700 -1.705300 -0.663300 -5.429200 -2.837000 -0.186400 -6.219700 -3.243900 -1.193000 -4.811500 -3.434400 -0.479400 -3.636300 -1.476900 0.002100 -3.208000 -0.267400 4.372500 -0.410100 -0.031900 4.565800 -1.288400 1.152600 5.309500 1.321600 0.426600 2.789700 -0.080900 -0.122000 2.267400 0.830000 -1.088600 2.542100 0.508000 -2.095400 2.688300 1.824500 -0.924000 0.735700 0.937500 -1.020600 0.422500 1.730500 -1.703000 0.116500 -0.270400 -1.459300 -0.736500 -0.776000 -0.433400 0.211500 1.275100 0.385700 0.935500 0.946800 1.133200 -1.054000 0.414000 0.482300 -1.247000 0.099800 1.509200 -2.166800 1.072800 -0.019400 -0.061000 2.664100 0.547400 -1.670200 -1.145100 -0.870000 !entry.YAM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YAM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YAM" 1 34 1 "n" 0 !entry.YAM.unit.residuesPdbSequenceNumber array int 0 !entry.YAM.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YAM.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YBB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 1.166744 "OP1" "O2" 0 1 131072 16 8 -0.775638 "OP2" "O2" 0 1 131072 17 8 -0.775638 "O5'" "OS" 0 1 131072 18 8 -0.498667 "C5'" "CI" 0 1 131072 19 6 -0.040156 "H5'" "H1" 0 1 131072 20 1 0.125176 "H5''" "H1" 0 1 131072 21 1 0.125176 "C4'" "CT" 0 1 131072 22 6 0.174604 "H4'" "H1" 0 1 131072 23 1 0.050583 "O4'" "OS" 0 1 131072 24 8 -0.472936 "C1'" "CT" 0 1 131072 25 6 0.044660 "C3'" "CT" 0 1 131072 26 6 0.073378 "H3'" "H1" 0 1 131072 27 1 0.204496 "C2'" "CT" 0 1 131072 28 6 0.104550 "H2'" "H1" 0 1 131072 29 1 -0.003308 "O2'" "OS" 0 1 131072 30 8 -0.454028 "O3'" "OS" 0 1 131072 31 8 -0.453357 "H1'" "H2" 0 1 131072 32 1 0.227492 "C6'" "CT" 0 1 131072 33 6 0.145578 "H6'" "H1" 0 1 131072 34 1 0.029013 "H6''" "H1" 0 1 131072 35 1 0.029013 "C7'" "CT" 0 1 131072 36 6 0.182268 "H7'" "H1" 0 1 131072 37 1 0.040389 "O7'" "OS" 0 1 131072 38 8 -0.386256 "H7''" "H1" 0 1 131072 39 1 0.040389 "C8'" "CT" 0 1 131072 40 6 0.073395 "H8'1" "H1" 0 1 131072 41 1 0.042658 "H8'2" "H1" 0 1 131072 42 1 0.042658 "H8'3" "H1" 0 1 131072 43 1 0.042658 !entry.YBB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.YBB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YBB.unit.childsequence single int 2 !entry.YBB.unit.connect array int 15 31 !entry.YBB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 18 1 15 16 1 15 17 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 33 36 1 33 34 1 33 35 1 36 38 1 36 37 1 36 39 1 38 40 1 40 41 1 40 42 1 40 43 1 !entry.YBB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 !entry.YBB.unit.name single str "Cpptraj" !entry.YBB.unit.positions table dbl x dbl y dbl z -0.390200 2.220100 -1.566000 -1.653800 2.765800 -1.598600 -2.547100 2.154800 -1.661200 -1.680300 4.075500 -1.539600 -0.317800 4.417400 -1.478500 0.412900 5.634100 -1.408300 -0.116500 6.845200 -1.374000 0.503800 7.638800 -1.325500 -1.121100 6.950200 -1.396700 1.747300 5.643200 -1.374900 2.374400 4.472800 -1.411800 3.455800 4.512200 -1.386100 1.836200 3.256000 -1.477000 0.471200 3.295100 -1.502000 -5.163700 0.277300 0.068400 -5.840400 -0.142000 -1.192700 -5.430800 1.657100 0.565300 -3.568500 0.204700 -0.217400 -2.923700 -1.020300 -0.575400 -3.355500 -1.415200 -1.497800 -3.072500 -1.762400 0.212500 -1.411100 -0.847700 -0.789900 -0.969200 -1.830700 -0.967600 -1.129800 -0.024700 -1.918400 0.009900 0.789200 -1.626800 -0.695400 -0.206000 0.402500 -1.287500 0.647100 0.740400 0.578000 0.325300 -0.274100 0.997500 1.166400 0.281800 1.570900 -0.668700 -0.539600 -0.468900 -1.103400 1.490000 0.783000 0.675700 -2.393100 2.552900 -0.765000 0.489300 2.081600 -1.012400 1.441000 3.068900 0.191600 0.586000 3.575400 -1.859700 0.146400 3.027400 -2.780400 -0.057900 4.489000 -2.118700 1.213100 4.119600 -1.581200 -0.757800 5.464700 -1.098800 1.391400 6.154800 -1.397100 2.181300 4.992800 -0.159500 1.682000 6.031200 -0.951700 0.470300 !entry.YBB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YBB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YBB" 1 44 1 "n" 0 !entry.YBB.unit.residuesPdbSequenceNumber array int 0 !entry.YBB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YBB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YCS.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 0.045684 "H5'" "H1" 0 1 131072 20 1 0.055590 "H5''" "H1" 0 1 131072 21 1 0.055590 "C4'" "CT" 0 1 131072 22 6 0.087192 "H4'" "H1" 0 1 131072 23 1 0.096115 "O4'" "OS" 0 1 131072 24 8 -0.419125 "C1'" "CT" 0 1 131072 25 6 0.055180 "C3'" "CT" 0 1 131072 26 6 0.165541 "H3'" "H1" 0 1 131072 27 1 0.050350 "C2'" "CT" 0 1 131072 28 6 0.054853 "H2'" "H1" 0 1 131072 29 1 0.079578 "O2'" "OH" 0 1 131072 30 8 -0.562600 "O3'" "OH" 0 1 131072 31 8 -0.562600 "HO3'" "HO" 0 1 131072 32 1 0.479694 "H1'" "H2" 0 1 131072 33 1 0.147694 "HO2'" "HO" 0 1 131072 34 1 0.479694 !entry.YCS.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.YCS.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YCS.unit.childsequence single int 2 !entry.YCS.unit.connect array int 15 0 !entry.YCS.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 !entry.YCS.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.YCS.unit.name single str "Cpptraj" !entry.YCS.unit.positions table dbl x dbl y dbl z -4.473400 -3.672400 -3.043300 -3.760100 -2.733100 -2.686400 -4.320900 -1.478200 -2.586000 -3.664600 -0.330300 -2.197800 -4.300000 0.723400 -2.116700 -2.298200 -0.449600 -1.898000 -1.668100 -1.678700 -1.957500 -2.339900 -2.799000 -2.337600 -1.596700 -4.124200 -2.402100 -5.297600 -1.393500 -2.804300 -0.613400 -1.739200 -1.720900 -2.073000 -4.839500 -1.730400 -1.647800 -4.518700 -3.417700 -0.551000 -4.005600 -2.116100 3.108700 -2.212200 -1.291900 4.026200 -2.013200 -0.137300 4.113400 -1.545600 -2.915300 1.826900 -1.247900 -1.071100 1.967500 0.156700 -0.893300 2.430600 0.596600 -1.777700 2.614800 0.352400 -0.037100 0.616000 0.850700 -0.653800 0.806200 1.903900 -0.437000 -0.230000 0.780000 -1.799900 -1.590900 0.754600 -1.367500 -0.193700 0.266500 0.512700 -0.193800 -0.824300 0.460500 -1.599900 0.778200 0.170700 -2.361000 0.106000 0.574900 -1.827700 2.121300 0.610300 0.235200 0.697400 1.806500 1.055000 0.220600 2.067900 -2.096900 1.652600 -1.730500 -1.636200 2.186500 1.573100 !entry.YCS.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YCS.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YCS" 1 35 1 "n" 0 !entry.YCS.unit.residuesPdbSequenceNumber array int 0 !entry.YCS.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YCS.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YFN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.046814 "H5'" "H1" 0 1 131072 20 1 0.109309 "H5''" "H1" 0 1 131072 21 1 0.109309 "C4'" "CT" 0 1 131072 22 6 0.152471 "H4'" "H1" 0 1 131072 23 1 0.044171 "O4'" "OS" 0 1 131072 24 8 -0.551357 "C1'" "CT" 0 1 131072 25 6 0.066713 "C3'" "CT" 0 1 131072 26 6 0.064076 "H3'" "H1" 0 1 131072 27 1 0.178574 "C2'" "CT" 0 1 131072 28 6 0.091297 "H2'" "H1" 0 1 131072 29 1 -0.003857 "O2'" "OS" 0 1 131072 30 8 -0.529313 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.712258 "H1'" "H2" 0 1 131072 33 1 0.178562 "C6'" "CT" 0 1 131072 34 6 0.127124 "H6'" "H1" 0 1 131072 35 1 0.025335 "H6''" "H1" 0 1 131072 36 1 0.025335 "C7'" "CT" 0 1 131072 37 6 0.159164 "H7'" "H1" 0 1 131072 38 1 0.035269 "O7'" "OS" 0 1 131072 39 8 -0.450304 "H7''" "H1" 0 1 131072 40 1 0.035269 "C8'" "CT" 0 1 131072 41 6 0.064091 "H8'1" "H1" 0 1 131072 42 1 0.037251 "H8'2" "H1" 0 1 131072 43 1 0.037251 "H8'3" "H1" 0 1 131072 44 1 0.037251 !entry.YFN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.YFN.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YFN.unit.childsequence single int 2 !entry.YFN.unit.connect array int 15 0 !entry.YFN.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.YFN.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.YFN.unit.name single str "Cpptraj" !entry.YFN.unit.positions table dbl x dbl y dbl z -0.477100 5.948700 -2.660400 -0.452800 4.734700 -2.450800 -0.927900 4.262700 -1.247900 -0.975700 2.941600 -0.856900 -1.432000 2.685800 0.259900 -0.466100 1.992800 -1.766400 -0.001500 2.388000 -3.007600 0.023900 3.700000 -3.368400 0.550400 4.084600 -4.742800 -1.276900 4.941800 -0.595800 0.346300 1.637100 -3.707800 -0.231300 4.605500 -5.297000 1.399600 4.759700 -4.629000 0.865000 3.206400 -5.307700 -5.392800 -0.578200 1.354400 -6.335700 -0.656100 0.205300 -5.872200 1.123700 2.335000 -3.903600 -0.377100 0.748200 -3.258600 -1.407800 0.002100 -3.853200 -1.653200 -0.880100 -3.181500 -2.307000 0.617100 -1.840300 -1.025200 -0.460400 -1.380700 -1.908200 -0.912300 -1.832600 0.025000 -1.418300 -0.499500 0.534000 -1.439800 -0.927900 -0.532800 0.666900 -1.468600 0.227500 1.235900 0.204600 0.158200 -0.113600 0.543800 1.041000 0.431900 1.305500 -0.723900 -0.349600 -0.499000 -1.609500 1.522400 0.325900 -1.390400 2.052500 0.038600 -0.003400 -2.223600 2.459400 -0.056200 -0.867000 2.764000 0.747000 -0.194900 2.216000 0.389100 -1.832800 3.634500 -1.031300 -1.084200 3.253300 -1.909900 -1.607000 4.279600 -1.458900 0.120200 4.367400 -0.555800 -1.739000 5.107900 -0.464000 0.711700 5.606100 -0.884600 1.586300 4.515700 0.393800 1.032400 5.869300 -0.134000 0.002600 !entry.YFN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YFN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YFN" 1 45 1 "n" 0 !entry.YFN.unit.residuesPdbSequenceNumber array int 0 !entry.YFN.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YFN.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YFQ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 -0.069699 "H5'" "H1" 0 1 131072 18 1 0.161652 "H5''" "H1" 0 1 131072 19 1 0.161652 "C4'" "CT" 0 1 131072 20 6 0.132601 "H4'" "H1" 0 1 131072 21 1 0.015839 "O4'" "OS" 0 1 131072 22 8 -0.408836 "C1'" "CT" 0 1 131072 23 6 0.076721 "C3'" "CT" 0 1 131072 24 6 -0.040561 "H3'" "H1" 0 1 131072 25 1 0.221194 "C2'" "CT" 0 1 131072 26 6 0.198712 "H2'" "H1" 0 1 131072 27 1 0.032013 "O3'" "OS" 0 1 131072 28 8 -0.552166 "H1'" "H2" 0 1 131072 29 1 0.205348 "O2'" "OS" 0 1 131072 30 8 -0.357166 "CM2" "CT" 0 1 131072 31 6 -0.014657 "HM'1" "H1" 0 1 131072 32 1 0.075148 "HM'2" "H1" 0 1 131072 33 1 0.075148 "HM'3" "H1" 0 1 131072 34 1 0.075148 !entry.YFQ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.YFQ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YFQ.unit.childsequence single int 2 !entry.YFQ.unit.connect array int 0 28 !entry.YFQ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 23 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 29 1 24 26 1 24 28 1 24 25 1 26 30 1 26 27 1 30 31 1 31 32 1 31 33 1 31 34 1 !entry.YFQ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.YFQ.unit.name single str "Cpptraj" !entry.YFQ.unit.positions table dbl x dbl y dbl z 5.072800 3.395900 -0.560800 3.947300 2.933100 -0.754300 3.508300 1.905300 0.049100 2.282600 1.280200 -0.029600 2.036600 0.393000 0.788400 1.410600 1.716300 -1.047300 1.763400 2.778000 -1.862500 2.978500 3.382000 -1.753500 3.321200 4.539300 -2.679500 4.135000 1.586000 0.765800 1.058800 3.141100 -2.602800 3.536300 5.427600 -2.084100 4.211800 4.288800 -3.257300 2.500900 4.757800 -3.364000 -1.583400 -1.243200 2.636100 -1.329800 -0.967200 1.726800 -2.287300 -0.037900 1.197900 -2.396900 0.820400 1.868100 -3.269800 -0.514800 1.123200 -1.910900 0.496500 -0.197600 -2.774700 1.045300 -0.579300 -0.817200 1.411000 -0.117400 0.049300 1.113900 -1.202200 -1.542000 -0.618000 -1.207300 -1.737800 -1.603300 -0.775500 -0.022200 -0.413900 -1.331500 0.410900 -0.864900 -0.440100 -2.273200 -0.425100 -2.423400 -0.409700 1.515800 -2.107700 0.628000 -1.041100 -2.448900 0.588800 -0.377800 -3.710100 1.068300 -1.010800 -4.458100 1.136100 0.564300 -3.668300 -0.434800 -0.191600 -4.032300 !entry.YFQ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YFQ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YFQ" 1 35 1 "n" 0 !entry.YFQ.unit.residuesPdbSequenceNumber array int 0 !entry.YFQ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YFQ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YHB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.040960 "H5'" "H1" 0 1 131072 21 1 0.123258 "H5''" "H1" 0 1 131072 22 1 0.123258 "C4'" "CT" 0 1 131072 23 6 0.171929 "H4'" "H1" 0 1 131072 24 1 0.049808 "O4'" "OS" 0 1 131072 25 8 -0.482414 "C1'" "CT" 0 1 131072 26 6 -0.008034 "C3'" "CT" 0 1 131072 27 6 0.072254 "H3'" "H1" 0 1 131072 28 1 0.201363 "C2'" "CT" 0 1 131072 29 6 0.102948 "H2'" "H1" 0 1 131072 30 1 -0.003375 "O2'" "OS" 0 1 131072 31 8 -0.463126 "O3'" "OS" 0 1 131072 32 8 -0.374641 "H1'" "H2" 0 1 131072 33 1 0.252035 "C6'" "CT" 0 1 131072 34 6 0.143348 "H6'" "H1" 0 1 131072 35 1 0.028568 "H6''" "H1" 0 1 131072 36 1 0.028568 "C7'" "CT" 0 1 131072 37 6 0.179475 "H7'" "H1" 0 1 131072 38 1 0.039770 "O7'" "OS" 0 1 131072 39 8 -0.393997 "H7''" "H1" 0 1 131072 40 1 0.039770 "C8'" "CT" 0 1 131072 41 6 0.072270 "H8'1" "H1" 0 1 131072 42 1 0.042004 "H8'2" "H1" 0 1 131072 43 1 0.042004 "H8'3" "H1" 0 1 131072 44 1 0.042004 !entry.YHB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.YHB.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YHB.unit.childsequence single int 2 !entry.YHB.unit.connect array int 16 32 !entry.YHB.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 34 1 34 37 1 34 35 1 34 36 1 37 39 1 37 38 1 37 40 1 39 41 1 41 42 1 41 43 1 41 44 1 !entry.YHB.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 !entry.YHB.unit.name single str "Cpptraj" !entry.YHB.unit.positions table dbl x dbl y dbl z -0.383100 2.099000 -2.093700 -0.002800 2.466300 -3.367500 0.331500 1.704700 -4.061900 -0.038200 3.764900 -3.767000 0.400600 4.141600 -5.177600 -0.506700 4.718000 -2.790600 -0.592800 6.007900 -3.034900 -0.941500 6.606300 -2.301400 -0.334000 6.374000 -3.938600 -0.899500 4.387700 -1.572100 -0.864000 3.079200 -1.197500 -1.249800 2.826700 -0.054000 0.715700 3.263500 -5.743500 1.233400 4.844900 -5.126700 -0.427100 4.620600 -5.703100 -5.153600 -0.158900 1.235000 -6.430500 -0.844000 -0.175800 -5.093400 -1.225100 2.271700 -3.682500 -0.058800 0.559400 -3.056400 -1.182400 -0.058800 -3.665300 -1.537200 -0.891800 -2.968000 -1.994400 0.665500 -1.650300 -0.861000 -0.591200 -1.203500 -1.782200 -0.973600 -1.672000 0.106000 -1.633400 -0.355000 0.646800 -1.723800 -0.713900 -0.264500 0.459600 -1.238200 0.557400 0.945800 0.403400 0.326400 -0.419800 0.826200 1.229600 0.024500 1.428200 -0.605900 -0.766400 -0.283600 -1.210500 1.434800 0.179600 0.099700 -2.506800 2.533100 -0.583600 0.134500 2.196900 -0.794800 1.149800 2.999100 0.402700 0.112500 3.569500 -1.643100 -0.271600 3.045400 -2.588700 -0.416000 4.573800 -1.846500 0.723400 4.028100 -1.361100 -1.221000 5.506900 -0.777200 0.820800 6.268700 -1.032400 1.558300 5.010600 0.140000 1.140100 5.994300 -0.611200 -0.141500 !entry.YHB.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YHB.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YHB" 1 45 1 "n" 0 !entry.YHB.unit.residuesPdbSequenceNumber array int 0 !entry.YHB.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YHB.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YIQ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "HO5'" "HO" 0 1 131072 12 1 0.437230 "O5'" "OH" 0 1 131072 13 8 -0.640780 "C5'" "CI" 0 1 131072 14 6 -0.060414 "H5'" "H1" 0 1 131072 15 1 0.141475 "H5''" "H1" 0 1 131072 16 1 0.141475 "C4'" "CT" 0 1 131072 17 6 0.214873 "H4'" "H1" 0 1 131072 18 1 0.045410 "O4'" "OS" 0 1 131072 19 8 -0.447387 "C1'" "CT" 0 1 131072 20 6 0.078249 "C3'" "CT" 0 1 131072 21 6 0.111547 "H3'" "H1" 0 1 131072 22 1 0.201878 "C2'" "CT" 0 1 131072 23 6 0.032177 "H2'" "H1" 0 1 131072 24 1 0.076861 "F2'" "F" 0 1 131072 25 9 -0.222171 "O3'" "OS" 0 1 131072 26 8 -0.537642 "H1'" "H2" 0 1 131072 27 1 0.211759 !entry.YIQ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.YIQ.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YIQ.unit.childsequence single int 2 !entry.YIQ.unit.connect array int 0 26 !entry.YIQ.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 20 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 13 14 1 14 17 1 14 15 1 14 16 1 17 19 1 17 21 1 17 18 1 19 20 1 20 23 1 20 27 1 21 23 1 21 26 1 21 22 1 23 25 1 23 24 1 !entry.YIQ.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 !entry.YIQ.unit.name single str "Cpptraj" !entry.YIQ.unit.positions table dbl x dbl y dbl z 0.339800 -2.185900 0.319300 1.149400 -2.041700 1.428300 1.510400 -1.055000 1.698500 1.507200 -3.122600 2.172500 2.143100 -2.996900 3.037800 1.069900 -4.459000 1.828700 1.355000 -5.483400 2.445600 0.280100 -4.526800 0.703500 -0.035500 -5.438400 0.425200 -0.111100 -3.454500 -0.073700 -0.826700 -3.652300 -1.059200 3.999700 1.925800 -0.329600 3.130500 1.495500 -0.168400 2.258600 1.700800 -1.291200 2.731800 1.340900 -2.210000 2.055200 2.768500 -1.418300 0.912200 0.973400 -1.138000 0.279800 1.207000 -1.998100 1.106600 -0.429400 -1.086900 -0.054000 -1.006600 -0.503900 0.158600 1.321200 0.152400 0.879200 1.345300 0.974500 -0.752500 0.093500 0.317100 -0.834700 -0.175100 1.371800 -2.017700 0.302100 -0.209100 -0.555400 2.559000 0.069500 -0.736600 -1.317500 -1.300400 !entry.YIQ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YIQ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YIQ" 1 28 1 "n" 0 !entry.YIQ.unit.residuesPdbSequenceNumber array int 0 !entry.YIQ.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YIQ.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YPM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 0.045691 "H5'" "H1" 0 1 131072 20 1 0.055599 "H5''" "H1" 0 1 131072 21 1 0.055599 "C4'" "CT" 0 1 131072 22 6 0.087206 "H4'" "H1" 0 1 131072 23 1 0.096132 "O4'" "OS" 0 1 131072 24 8 -0.419076 "C1'" "CT" 0 1 131072 25 6 0.055190 "C3'" "CT" 0 1 131072 26 6 0.165569 "H3'" "H1" 0 1 131072 27 1 0.050359 "C2'" "CT" 0 1 131072 28 6 0.054862 "H2'" "H1" 0 1 131072 29 1 0.079591 "O2'" "OH" 0 1 131072 30 8 -0.562550 "O3'" "OH" 0 1 131072 31 8 -0.562550 "HO3'" "HO" 0 1 131072 32 1 0.479574 "H1'" "H2" 0 1 131072 33 1 0.147719 "HO2'" "HO" 0 1 131072 34 1 0.479574 !entry.YPM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.YPM.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YPM.unit.childsequence single int 2 !entry.YPM.unit.connect array int 15 0 !entry.YPM.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 34 1 31 32 1 !entry.YPM.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.YPM.unit.name single str "Cpptraj" !entry.YPM.unit.positions table dbl x dbl y dbl z -4.443300 -3.750400 -2.870000 -3.724800 -2.799500 -2.556900 -4.275100 -1.536400 -2.530800 -3.612100 -0.375200 -2.198400 -4.238800 0.686800 -2.181700 -2.249900 -0.489800 -1.877900 -1.630200 -1.725600 -1.862800 -2.309200 -2.858500 -2.189200 -1.579000 -4.191700 -2.174100 -5.248500 -1.455100 -2.764200 -0.577800 -1.783500 -1.611400 -2.067800 -4.865000 -1.469100 -1.623200 -4.640300 -3.167200 -0.535500 -4.065600 -1.884400 3.179800 -2.190600 -1.170000 2.535300 -4.101100 -1.028700 3.633600 -2.026200 -2.577600 1.887300 -1.244200 -0.967100 2.019300 0.168700 -0.893100 2.474100 0.544000 -1.811700 2.673200 0.427600 -0.058500 0.664800 0.869800 -0.694400 0.850300 1.934400 -0.536200 -0.176900 0.732400 -1.836900 -1.538500 0.736200 -1.407200 -0.147200 0.348300 0.500000 -0.147300 -0.743700 0.505900 -1.552700 0.839800 0.127700 -2.314300 0.188600 0.563800 -1.783300 2.203700 0.496000 0.279100 0.848000 1.769700 1.097200 0.384900 2.059400 -2.038300 1.617100 -1.817700 -1.595300 2.319100 1.454700 !entry.YPM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YPM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YPM" 1 35 1 "n" 0 !entry.YPM.unit.residuesPdbSequenceNumber array int 0 !entry.YPM.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YPM.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YQX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.894036 "OP1" "O2" 0 1 131072 13 8 -0.658772 "S2" "S" 0 1 131072 14 16 -0.710061 "O5'" "OS" 0 1 131072 15 8 -0.408403 "C5'" "CI" 0 1 131072 16 6 0.053272 "H5'" "H1" 0 1 131072 17 1 0.064824 "H5''" "H1" 0 1 131072 18 1 0.064824 "C4'" "CT" 0 1 131072 19 6 0.101676 "H4'" "H1" 0 1 131072 20 1 0.112082 "O4'" "OS" 0 1 131072 21 8 -0.370871 "C1'" "CT" 0 1 131072 22 6 0.064347 "C3'" "CT" 0 1 131072 23 6 0.193041 "H3'" "H1" 0 1 131072 24 1 0.058714 "C2'" "CT" 0 1 131072 25 6 0.063965 "H2'" "H1" 0 1 131072 26 1 0.092797 "O2'" "OH" 0 1 131072 27 8 -0.641708 "O3'" "OS" 0 1 131072 28 8 -0.442650 "H1'" "H2" 0 1 131072 29 1 0.174138 "HO2'" "HO" 0 1 131072 30 1 0.399639 !entry.YQX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.YQX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YQX.unit.childsequence single int 2 !entry.YQX.unit.connect array int 12 28 !entry.YQX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 29 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 27 30 1 !entry.YQX.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 !entry.YQX.unit.name single str "Cpptraj" !entry.YQX.unit.positions table dbl x dbl y dbl z -2.122600 -0.815400 -1.644300 -1.429400 -2.010100 -1.643700 -0.351700 -2.001400 -1.526500 -2.080500 -3.195000 -1.795600 -1.524600 -4.122000 -1.795800 -3.516200 -3.257300 -1.962900 -4.174600 -4.285400 -2.106100 -4.141300 -2.031900 -1.952400 -5.139100 -2.031800 -2.066000 -3.518000 -0.808900 -1.799000 -4.199800 0.218700 -1.806800 3.109200 -2.413200 -0.260500 3.937400 -1.959900 0.889700 4.268300 -2.174300 -1.899900 1.858100 -1.395300 -0.392300 2.046800 0.008800 -0.518200 2.617300 0.227100 -1.422100 2.608400 0.378900 0.341200 0.712900 0.767000 -0.588000 0.926600 1.837200 -0.617700 -0.040800 0.427600 -1.749300 -1.435800 0.497900 -1.439500 -0.211600 0.503600 0.603400 -0.254200 -0.567300 0.811100 -1.557700 0.960200 0.024500 -2.382500 0.457800 0.537000 -1.733000 2.380900 0.054600 0.152200 1.213200 1.784300 -1.912600 1.241200 -2.083700 -1.661600 2.686800 0.980700 !entry.YQX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YQX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YQX" 1 31 1 "n" 0 !entry.YQX.unit.residuesPdbSequenceNumber array int 0 !entry.YQX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YQX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YTS.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.893844 "S1" "S" 0 1 131072 14 16 -0.709805 "OP2" "O2" 0 1 131072 15 8 -0.658489 "O5'" "OS" 0 1 131072 16 8 -0.408750 "C5'" "CI" 0 1 131072 17 6 -0.040827 "H5'" "H1" 0 1 131072 18 1 0.123575 "H5''" "H1" 0 1 131072 19 1 0.123575 "C4'" "CT" 0 1 131072 20 6 0.172371 "H4'" "H1" 0 1 131072 21 1 0.049936 "O4'" "OS" 0 1 131072 22 8 -0.480848 "C1'" "CT" 0 1 131072 23 6 0.007385 "C3'" "CT" 0 1 131072 24 6 0.072439 "H3'" "H1" 0 1 131072 25 1 0.201880 "C2'" "CT" 0 1 131072 26 6 0.103213 "H2'" "H1" 0 1 131072 27 1 -0.003364 "O2'" "OS" 0 1 131072 28 8 -0.461623 "O3'" "OS" 0 1 131072 29 8 -0.373425 "H1'" "H2" 0 1 131072 30 1 0.227044 "C6'" "CT" 0 1 131072 31 6 0.143716 "H6'" "H1" 0 1 131072 32 1 0.028642 "H6''" "H1" 0 1 131072 33 1 0.028642 "C7'" "CT" 0 1 131072 34 6 0.179937 "H7'" "H1" 0 1 131072 35 1 0.039872 "O7'" "OS" 0 1 131072 36 8 -0.392718 "H7''" "H1" 0 1 131072 37 1 0.039872 "C8'" "CT" 0 1 131072 38 6 0.072456 "H8'1" "H1" 0 1 131072 39 1 0.042112 "H8'2" "H1" 0 1 131072 40 1 0.042112 "H8'3" "H1" 0 1 131072 41 1 0.042112 !entry.YTS.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.YTS.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YTS.unit.childsequence single int 2 !entry.YTS.unit.connect array int 13 29 !entry.YTS.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 31 1 31 34 1 31 32 1 31 33 1 34 36 1 34 35 1 34 37 1 36 38 1 38 39 1 38 40 1 38 41 1 !entry.YTS.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 !entry.YTS.unit.name single str "Cpptraj" !entry.YTS.unit.positions table dbl x dbl y dbl z -0.307900 2.204600 -2.058100 0.151800 2.622700 -3.285000 0.532900 1.892900 -3.992300 0.135000 3.938400 -3.614900 0.502100 4.258000 -4.578900 -0.380000 4.846600 -2.652000 -0.420900 6.127900 -2.903900 -0.794700 6.737800 -2.194200 -0.084100 6.475400 -3.787500 -0.844100 4.475400 -1.476800 -0.832200 3.153800 -1.155700 -1.276900 2.855400 -0.043900 -5.167500 -0.149400 1.060200 -6.407900 -0.769000 -0.412200 -5.143000 -1.256400 2.054700 -3.677500 -0.034000 0.430200 -3.040100 -1.138500 -0.210400 -3.629000 -1.461800 -1.070200 -2.972300 -1.975200 0.487500 -1.620700 -0.803300 -0.696100 -1.166600 -1.710900 -1.101700 -1.617000 0.201000 -1.702200 -0.298200 0.742400 -1.740200 -0.708800 -0.248000 0.398200 -1.244700 0.553700 0.905900 0.428400 0.377400 -0.430400 0.833200 1.266800 0.056900 1.466900 -0.537500 -0.780900 -0.298800 -1.232100 1.343700 0.250000 0.226400 -2.534000 2.549400 -0.537500 0.146900 2.190900 -0.782800 1.146700 3.009100 0.451700 0.166700 3.601400 -1.577500 -0.268700 3.089700 -2.526800 -0.430500 4.602600 -1.783300 0.728900 4.061500 -1.275900 -1.211200 5.526300 -0.707300 0.842600 6.286500 -0.964100 1.581000 5.021000 0.201900 1.170200 6.017300 -0.525700 -0.114900 !entry.YTS.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YTS.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YTS" 1 42 1 "n" 0 !entry.YTS.unit.residuesPdbSequenceNumber array int 0 !entry.YTS.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YTS.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YUD.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.893844 "S1" "S" 0 1 131072 14 16 -0.709805 "OP2" "O2" 0 1 131072 15 8 -0.658489 "O5'" "OS" 0 1 131072 16 8 -0.408750 "C5'" "CI" 0 1 131072 17 6 -0.074030 "H5'" "H1" 0 1 131072 18 1 0.154048 "H5''" "H1" 0 1 131072 19 1 0.154048 "C4'" "CT" 0 1 131072 20 6 0.126363 "H4'" "H1" 0 1 131072 21 1 0.015094 "O4'" "OS" 0 1 131072 22 8 -0.434240 "C1'" "CT" 0 1 131072 23 6 0.007159 "C3'" "CT" 0 1 131072 24 6 -0.043081 "H3'" "H1" 0 1 131072 25 1 0.210789 "C2'" "CT" 0 1 131072 26 6 0.189364 "H2'" "H1" 0 1 131072 27 1 0.030507 "O3'" "OS" 0 1 131072 28 8 -0.387941 "H1'" "H2" 0 1 131072 29 1 0.220095 "O2'" "OS" 0 1 131072 30 8 -0.379359 "CM2" "CT" 0 1 131072 31 6 -0.015568 "HM'1" "H1" 0 1 131072 32 1 0.071613 "HM'2" "H1" 0 1 131072 33 1 0.071613 "HM'3" "H1" 0 1 131072 34 1 0.071613 !entry.YUD.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.YUD.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YUD.unit.childsequence single int 2 !entry.YUD.unit.connect array int 13 28 !entry.YUD.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 29 1 24 26 1 24 28 1 24 25 1 26 30 1 26 27 1 30 31 1 31 32 1 31 33 1 31 34 1 !entry.YUD.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.YUD.unit.name single str "Cpptraj" !entry.YUD.unit.positions table dbl x dbl y dbl z 1.442100 1.670300 -1.161500 2.057500 2.552300 -2.019900 1.538100 2.885400 -2.912800 3.309500 3.005800 -1.761900 3.787100 3.692200 -2.445500 3.938900 2.546400 -0.574700 5.145200 2.941900 -0.266600 5.553000 2.595200 0.587200 5.634900 3.577600 -0.876000 3.362700 1.732200 0.284500 2.103300 1.288200 0.024900 1.598800 0.553500 0.877200 -2.297700 -0.860800 2.872300 -4.159400 -1.647100 2.800300 -1.403600 -1.997900 3.221100 -1.916300 -0.400200 1.366100 -2.688700 0.567700 0.655900 -2.762400 1.491900 1.233800 -3.701800 0.188500 0.502200 -2.087700 0.907900 -0.718000 -2.831700 1.489200 -1.267100 -0.919700 1.715600 -0.573400 0.052900 1.209000 -1.475400 -1.716200 -0.339400 -1.551200 -2.087200 -1.250000 -1.076500 -0.181700 -0.307900 -1.482000 0.081500 -0.710900 -0.505200 -2.246400 -0.195800 -2.865800 -0.215600 1.562100 -2.473600 0.524000 -1.105600 -2.445700 0.713100 -0.574300 -3.755100 1.208000 -1.324500 -4.373500 1.351500 0.308900 -3.725000 -0.236100 -0.322400 -4.226200 !entry.YUD.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YUD.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YUD" 1 35 1 "n" 0 !entry.YUD.unit.residuesPdbSequenceNumber array int 0 !entry.YUD.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YUD.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YUE.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "HO5'" "HO" 0 1 131072 15 1 0.437230 "O5'" "OH" 0 1 131072 16 8 -0.640780 "C5'" "CI" 0 1 131072 17 6 0.057370 "H5'" "H1" 0 1 131072 18 1 0.069811 "H5''" "H1" 0 1 131072 19 1 0.069811 "C4'" "CT" 0 1 131072 20 6 0.109497 "H4'" "H1" 0 1 131072 21 1 0.120703 "O4'" "OS" 0 1 131072 22 8 -0.344817 "C1'" "CT" 0 1 131072 23 6 0.069296 "C3'" "CT" 0 1 131072 24 6 0.207889 "H3'" "H1" 0 1 131072 25 1 0.063230 "C2'" "CT" 0 1 131072 26 6 0.068885 "H2'" "H1" 0 1 131072 27 1 0.099935 "O2'" "OH" 0 1 131072 28 8 -0.596626 "O3'" "OS" 0 1 131072 29 8 -0.622750 "H1'" "H2" 0 1 131072 30 1 0.185476 "HO2'" "HO" 0 1 131072 31 1 0.430379 !entry.YUE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.YUE.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YUE.unit.childsequence single int 2 !entry.YUE.unit.connect array int 0 29 !entry.YUE.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 23 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 31 1 !entry.YUE.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.YUE.unit.name single str "Cpptraj" !entry.YUE.unit.positions table dbl x dbl y dbl z -3.505000 0.454100 0.320200 -2.287200 0.276200 0.259400 -1.452500 1.225900 0.804400 -0.075700 1.177900 0.825700 0.530500 2.111900 1.352200 0.532400 0.066100 0.210600 -0.241400 -0.941500 -0.337200 -1.600900 -0.871300 -0.334200 -2.406500 -2.003100 -0.954000 -1.885500 2.025200 1.231200 0.243900 -1.805200 -0.778500 -3.062800 -2.436300 -0.198100 -3.024900 -1.607700 -1.760800 -1.755700 -2.782700 -1.351600 3.606000 1.369700 4.804300 3.307600 1.306800 3.870800 4.186500 0.446200 3.143000 4.217700 -0.535400 3.621700 5.197100 0.860800 3.163400 3.772700 0.254200 1.671700 4.516200 -0.381500 1.186000 2.494100 -0.357800 1.545900 2.019700 -0.094100 0.230200 3.663200 1.556000 0.869000 3.093200 2.286900 1.445600 2.819200 1.097300 -0.336600 2.164300 1.906300 -0.668100 3.623200 0.622200 -1.419800 4.926500 2.118500 0.488100 2.275300 -0.956800 -0.389900 4.336700 1.273800 -1.585100 !entry.YUE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YUE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YUE" 1 32 1 "n" 0 !entry.YUE.unit.residuesPdbSequenceNumber array int 0 !entry.YUE.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YUE.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YUR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.041276 "H5'" "H1" 0 1 131072 20 1 0.122507 "H5''" "H1" 0 1 131072 21 1 0.122507 "C4'" "CT" 0 1 131072 22 6 0.170881 "H4'" "H1" 0 1 131072 23 1 0.049505 "O4'" "OS" 0 1 131072 24 8 -0.486128 "C1'" "CT" 0 1 131072 25 6 0.043707 "C3'" "CT" 0 1 131072 26 6 0.071813 "H3'" "H1" 0 1 131072 27 1 0.200135 "C2'" "CT" 0 1 131072 28 6 0.102321 "H2'" "H1" 0 1 131072 29 1 -0.003401 "O2'" "OS" 0 1 131072 30 8 -0.466692 "O3'" "OS" 0 1 131072 31 8 -0.377173 "H1'" "H2" 0 1 131072 32 1 0.222641 "C6'" "CT" 0 1 131072 33 6 0.142474 "H6'" "H1" 0 1 131072 34 1 0.028394 "H6''" "H1" 0 1 131072 35 1 0.028394 "C7'" "CT" 0 1 131072 36 6 0.178381 "H7'" "H1" 0 1 131072 37 1 0.039527 "O7'" "OS" 0 1 131072 38 8 -0.397030 "H7''" "H1" 0 1 131072 39 1 0.039527 "C8'" "CT" 0 1 131072 40 6 0.071830 "H8'1" "H1" 0 1 131072 41 1 0.041748 "H8'2" "H1" 0 1 131072 42 1 0.041748 "H8'3" "H1" 0 1 131072 43 1 0.041748 !entry.YUR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "C6'" "CT" 0 -1 0.0 "H6'" "H1" 0 -1 0.0 "H6''" "H1" 0 -1 0.0 "C7'" "CT" 0 -1 0.0 "H7'" "H1" 0 -1 0.0 "O7'" "OS" 0 -1 0.0 "H7''" "H1" 0 -1 0.0 "C8'" "CT" 0 -1 0.0 "H8'1" "H1" 0 -1 0.0 "H8'2" "H1" 0 -1 0.0 "H8'3" "H1" 0 -1 0.0 !entry.YUR.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YUR.unit.childsequence single int 2 !entry.YUR.unit.connect array int 15 31 !entry.YUR.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 33 36 1 33 34 1 33 35 1 36 38 1 36 37 1 36 39 1 38 40 1 40 41 1 40 42 1 40 43 1 !entry.YUR.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 !entry.YUR.unit.name single str "Cpptraj" !entry.YUR.unit.positions table dbl x dbl y dbl z -0.421300 2.227800 -1.481800 -1.678700 2.786400 -1.430100 -2.581400 2.185400 -1.451900 -1.686900 4.095200 -1.345200 -0.319100 4.421600 -1.353700 0.428800 5.628700 -1.297800 -0.083700 6.844200 -1.208100 0.547400 7.630300 -1.177400 -1.086700 6.959600 -1.172800 1.763300 5.622800 -1.336500 2.373400 4.447000 -1.432100 3.455200 4.474000 -1.462800 1.818200 3.237800 -1.493700 0.454400 3.291800 -1.443700 -5.166400 0.163000 0.222700 -5.878900 -0.070200 -1.062500 -5.606700 2.064300 0.748400 -3.579300 0.122800 -0.093800 -2.933000 -1.077400 -0.512600 -3.387300 -1.440800 -1.436900 -3.051300 -1.847900 0.252200 -1.430700 -0.871200 -0.759800 -0.977100 -1.838400 -0.987300 -1.195700 0.000400 -1.860400 -0.039700 0.794800 -1.580600 -0.692700 -0.261400 0.434600 -1.279700 0.573300 0.821000 0.560300 0.301400 -0.252100 0.981700 1.132900 0.317400 1.557000 -0.677400 -0.558400 -0.431700 -1.195700 1.477800 0.712000 0.687900 -2.368100 2.562900 -0.781700 0.447000 2.116200 -1.056600 1.403100 3.066300 0.180500 0.552400 3.595000 -1.852700 0.058700 3.057800 -2.779500 -0.146400 4.542600 -2.111600 1.095400 4.109900 -1.549300 -0.854400 5.503000 -1.075200 1.262500 6.222500 -1.372300 2.026200 5.021100 -0.150800 1.583000 6.038600 -0.900600 0.327700 !entry.YUR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YUR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YUR" 1 44 1 "n" 0 !entry.YUR.unit.residuesPdbSequenceNumber array int 0 !entry.YUR.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YUR.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YWI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.893844 "S1" "S" 0 1 131072 14 16 -0.709805 "OP2" "O2" 0 1 131072 15 8 -0.658489 "O5'" "OS" 0 1 131072 16 8 -0.408750 "C5'" "CI" 0 1 131072 17 6 0.054030 "H5'" "H1" 0 1 131072 18 1 0.065746 "H5''" "H1" 0 1 131072 19 1 0.065746 "C4'" "CT" 0 1 131072 20 6 0.103122 "H4'" "H1" 0 1 131072 21 1 0.113676 "O4'" "OS" 0 1 131072 22 8 -0.366054 "C1'" "CT" 0 1 131072 23 6 0.006391 "C3'" "CT" 0 1 131072 24 6 0.195786 "H3'" "H1" 0 1 131072 25 1 0.059549 "C2'" "CT" 0 1 131072 26 6 0.064875 "H2'" "H1" 0 1 131072 27 1 0.094117 "O2'" "OH" 0 1 131072 28 8 -0.633373 "O3'" "OS" 0 1 131072 29 8 -0.437308 "H1'" "H2" 0 1 131072 30 1 0.196464 "HO2'" "HO" 0 1 131072 31 1 0.405322 !entry.YWI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.YWI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YWI.unit.childsequence single int 2 !entry.YWI.unit.connect array int 13 29 !entry.YWI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 29 1 24 25 1 26 28 1 26 27 1 28 31 1 !entry.YWI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.YWI.unit.name single str "Cpptraj" !entry.YWI.unit.positions table dbl x dbl y dbl z -2.087600 -0.607600 -1.754000 -1.435100 -1.813900 -1.875600 -0.354600 -1.854000 -1.798700 -2.138800 -2.954600 -2.086600 -1.620000 -3.897300 -2.175100 -3.552200 -2.844700 -2.181700 -4.289500 -3.904000 -2.383400 -5.287600 -3.780500 -2.446700 -3.853600 -4.808100 -2.471600 -4.201400 -1.701800 -2.087700 -3.487500 -0.565100 -1.879200 -4.114900 0.495900 -1.818600 2.838600 -2.609600 -0.177500 1.899100 -4.397900 -0.108500 3.614800 -2.618500 -1.446900 1.688600 -1.487000 -0.326600 2.012900 -0.105900 -0.401700 2.654600 0.076500 -1.265600 2.554700 0.189100 0.498900 0.759100 0.773500 -0.527800 1.069600 1.819900 -0.508700 0.053800 0.540000 -1.745200 -1.351900 0.676100 -1.515600 -0.258000 0.564900 0.596700 -0.401000 -0.502500 0.776600 -1.521500 1.139600 -0.056800 -2.415500 0.710200 0.402900 -1.575400 2.569400 -0.029700 0.084200 1.222400 1.813600 -1.763800 1.441800 -2.179400 -1.547900 2.868700 0.901100 !entry.YWI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YWI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YWI" 1 32 1 "n" 0 !entry.YWI.unit.residuesPdbSequenceNumber array int 0 !entry.YWI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YWI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.YWW.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "P" "P" 0 1 131072 12 15 0.894036 "OP1" "O2" 0 1 131072 13 8 -0.658772 "S2" "S" 0 1 131072 14 16 -0.710061 "O5'" "OS" 0 1 131072 15 8 -0.408403 "C5'" "CI" 0 1 131072 16 6 0.045657 "H5'" "H1" 0 1 131072 17 1 0.055557 "H5''" "H1" 0 1 131072 18 1 0.055557 "C4'" "CT" 0 1 131072 19 6 0.087140 "H4'" "H1" 0 1 131072 20 1 0.096059 "O4'" "OS" 0 1 131072 21 8 -0.419296 "C1'" "CT" 0 1 131072 22 6 0.055148 "C3'" "CT" 0 1 131072 23 6 0.165444 "H3'" "H1" 0 1 131072 24 1 0.050320 "C2'" "CT" 0 1 131072 25 6 0.054821 "H2'" "H1" 0 1 131072 26 1 0.079531 "O2'" "OH" 0 1 131072 27 8 -0.562750 "O3'" "OH" 0 1 131072 28 8 -0.562750 "HO3'" "HO" 0 1 131072 29 1 0.479374 "H1'" "H2" 0 1 131072 30 1 0.149243 "HO2'" "HO" 0 1 131072 31 1 0.479374 !entry.YWW.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.YWW.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YWW.unit.childsequence single int 2 !entry.YWW.unit.connect array int 12 0 !entry.YWW.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 22 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 12 14 1 12 15 1 15 16 1 16 19 1 16 17 1 16 18 1 19 21 1 19 23 1 19 20 1 21 22 1 22 25 1 22 30 1 23 25 1 23 28 1 23 24 1 25 27 1 25 26 1 27 31 1 28 29 1 !entry.YWW.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.YWW.unit.name single str "Cpptraj" !entry.YWW.unit.positions table dbl x dbl y dbl z -2.120200 -0.801400 -1.669600 -1.420700 -1.991200 -1.622000 -0.342900 -1.969600 -1.509200 -2.065500 -3.185000 -1.721100 -1.504300 -4.108000 -1.684900 -3.501700 -3.261500 -1.878700 -4.155100 -4.298200 -1.976000 -4.133700 -2.040200 -1.915000 -5.132100 -2.050300 -2.022400 -3.516600 -0.808400 -1.815200 -4.205700 0.213800 -1.859600 3.131800 -2.330900 -0.219700 3.980900 -1.811600 0.886700 4.260700 -2.192400 -1.891800 1.874400 -1.324700 -0.386600 2.053600 0.068500 -0.610700 2.596200 0.226100 -1.544000 2.643300 0.494800 0.202200 0.715500 0.822300 -0.690900 0.931800 1.890200 -0.761700 -0.044400 0.449700 -1.839400 -1.437900 0.522200 -1.522600 -0.205900 0.606900 0.517400 -0.254500 -0.455500 0.767300 -1.552800 1.038200 -0.077100 -2.377200 0.558300 0.456000 -1.727400 2.459100 -0.099700 0.139200 1.373900 1.672900 0.912500 0.970700 2.127800 -1.924100 1.236500 -2.191500 -1.613500 2.817200 0.809500 !entry.YWW.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.YWW.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "YWW" 1 32 1 "n" 0 !entry.YWW.unit.residuesPdbSequenceNumber array int 0 !entry.YWW.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.YWW.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZBI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 0.046167 "H5'" "H1" 0 1 131072 21 1 0.056178 "H5''" "H1" 0 1 131072 22 1 0.056178 "C4'" "CT" 0 1 131072 23 6 0.088114 "H4'" "H1" 0 1 131072 24 1 0.097132 "O4'" "OS" 0 1 131072 25 8 -0.416054 "C1'" "CT" 0 1 131072 26 6 -0.010658 "C3'" "CT" 0 1 131072 27 6 0.167292 "H3'" "H1" 0 1 131072 28 1 0.050882 "C2'" "CT" 0 1 131072 29 6 0.055433 "H2'" "H1" 0 1 131072 30 1 0.080419 "O2'" "OH" 0 1 131072 31 8 -0.559950 "O3'" "OH" 0 1 131072 32 8 -0.559950 "HO3'" "HO" 0 1 131072 33 1 0.485189 "H1'" "H2" 0 1 131072 34 1 0.186827 "HO2'" "HO" 0 1 131072 35 1 0.485189 !entry.ZBI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.ZBI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZBI.unit.childsequence single int 2 !entry.ZBI.unit.connect array int 16 0 !entry.ZBI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 34 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 31 35 1 32 33 1 !entry.ZBI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 !entry.ZBI.unit.name single str "Cpptraj" !entry.ZBI.unit.positions table dbl x dbl y dbl z -2.244100 -0.319600 -1.996400 -1.683300 -1.578500 -2.002200 -0.639800 -1.691100 -1.735800 -2.411700 -2.666900 -2.364300 -1.762700 -4.045100 -2.375500 -3.787100 -2.420200 -2.728200 -4.610000 -3.375700 -3.102700 -5.556300 -3.119200 -3.341100 -4.291600 -4.331500 -3.155000 -4.347900 -1.221200 -2.715500 -3.595800 -0.150500 -2.343800 -4.148800 0.951700 -2.313700 -0.717500 -3.990300 -2.068100 -1.812800 -4.466300 -3.380700 -2.296700 -4.707900 -1.692900 3.035700 -2.334700 -1.102500 2.269600 -4.204500 -1.059000 3.569300 -2.155400 -2.479800 1.793100 -1.317800 -0.931800 2.003300 0.083000 -0.818100 2.518600 0.450800 -1.707300 2.633600 0.285500 0.049500 0.683300 0.857200 -0.660500 0.921600 1.906200 -0.472700 -0.116100 0.789300 -1.840000 -1.492300 0.858600 -1.468100 -0.205800 0.360800 0.489100 -0.264000 -0.729600 0.475300 -1.566000 0.933000 0.065800 -2.380800 0.318600 0.457300 -1.738500 2.302300 0.441900 0.190300 0.817400 1.784800 0.967800 0.305100 2.103200 -1.932200 1.772400 -1.877100 -1.595000 2.396500 1.410900 !entry.ZBI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZBI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZBI" 1 36 1 "n" 0 !entry.ZBI.unit.residuesPdbSequenceNumber array int 0 !entry.ZBI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZBI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZDA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 -0.025018 "C8" "C5" 0 1 131072 2 6 0.201257 "H8" "H5" 0 1 131072 3 1 0.155808 "N7" "NB" 0 1 131072 4 7 -0.605312 "C5" "CB" 0 1 131072 5 6 0.051669 "C6" "CA" 0 1 131072 6 6 0.703195 "N6" "N2" 0 1 131072 7 7 -0.898947 "H61" "H" 0 1 131072 8 1 0.412847 "H62" "H" 0 1 131072 9 1 0.412847 "N1" "NC" 0 1 131072 10 7 -0.759007 "C2" "CQ" 0 1 131072 11 6 0.589424 "H2" "H5" 0 1 131072 12 1 0.047455 "N3" "NC" 0 1 131072 13 7 -0.697409 "C4" "CB" 0 1 131072 14 6 0.306300 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.086814 "H5'" "H1" 0 1 131072 20 1 0.131604 "H5''" "H1" 0 1 131072 21 1 0.131604 "C4'" "CT" 0 1 131072 22 6 0.107952 "H4'" "H1" 0 1 131072 23 1 0.012895 "O4'" "OS" 0 1 131072 24 8 -0.509225 "C1'" "CT" 0 1 131072 25 6 0.036512 "C3'" "CT" 0 1 131072 26 6 -0.050520 "H3'" "H1" 0 1 131072 27 1 0.180077 "C2'" "CT" 0 1 131072 28 6 0.161774 "H2'" "H1" 0 1 131072 29 1 0.026063 "O3'" "OH" 0 1 131072 30 8 -0.400000 "HO3'" "HO" 0 1 131072 31 1 0.660118 "H1'" "H2" 0 1 131072 32 1 0.185989 "O2'" "OS" 0 1 131072 33 8 -0.444868 "CM2" "CT" 0 1 131072 34 6 -0.018256 "HM'1" "H1" 0 1 131072 35 1 0.061179 "HM'2" "H1" 0 1 131072 36 1 0.061179 "HM'3" "H1" 0 1 131072 37 1 0.061179 !entry.ZDA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "C5" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "CA" 0 -1 0.0 "N6" "N2" 0 -1 0.0 "H61" "H" 0 -1 0.0 "H62" "H" 0 -1 0.0 "N1" "NC" 0 -1 0.0 "C2" "CQ" 0 -1 0.0 "H2" "H5" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.ZDA.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZDA.unit.childsequence single int 2 !entry.ZDA.unit.connect array int 15 0 !entry.ZDA.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 14 1 1 25 1 2 4 1 2 3 1 4 5 1 5 6 1 5 14 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 13 1 11 12 1 13 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 30 1 26 27 1 28 33 1 28 29 1 30 31 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.ZDA.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.ZDA.unit.name single str "Cpptraj" !entry.ZDA.unit.positions table dbl x dbl y dbl z 1.870500 1.519000 -1.325000 2.644900 2.557200 -1.789700 2.317000 3.211300 -2.589600 3.799500 2.692300 -1.187100 3.784300 1.652300 -0.242200 4.692300 1.190600 0.748400 5.876500 1.720100 1.006000 6.440700 1.304700 1.731100 6.191500 2.517500 0.471400 4.407400 0.141200 1.521200 3.240200 -0.462600 1.331100 3.036300 -1.312900 1.969600 2.293700 -0.157200 0.446900 2.617600 0.930200 -0.317200 -2.119800 -0.427800 3.042500 -2.616700 0.883900 3.541400 -0.626200 -0.957200 4.298700 -1.456600 -0.176700 1.583200 -2.243700 0.232100 0.464100 -2.713500 1.195100 0.674800 -3.038300 -0.496800 0.291500 -1.434300 0.363700 -0.838600 -2.137500 0.576800 -1.645400 -0.479200 1.415100 -0.792500 0.505800 1.150000 -1.794700 -0.627000 -0.886900 -1.201100 -0.077000 -1.187200 -0.305600 0.393600 -0.334200 -2.213400 1.347700 -0.834100 -2.038400 -1.444900 -1.973600 -1.676800 -0.925200 -2.796500 -1.912800 0.286000 1.759000 -2.672500 0.079100 -0.510400 -3.608800 -1.137100 0.043100 -4.114100 -1.197900 -0.152000 -5.185800 -1.178000 1.121900 -3.964300 -2.003600 -0.417900 -3.639900 !entry.ZDA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZDA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZDA" 1 38 1 "n" 0 !entry.ZDA.unit.residuesPdbSequenceNumber array int 0 !entry.ZDA.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZDA.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZDX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.894036 "OP1" "O2" 0 1 131072 17 8 -0.658772 "S2" "S" 0 1 131072 18 16 -0.710061 "O5'" "OS" 0 1 131072 19 8 -0.408403 "C5'" "CI" 0 1 131072 20 6 -0.064895 "H5'" "H1" 0 1 131072 21 1 0.133893 "H5''" "H1" 0 1 131072 22 1 0.133893 "C4'" "CT" 0 1 131072 23 6 0.203357 "H4'" "H1" 0 1 131072 24 1 0.042976 "O4'" "OS" 0 1 131072 25 8 -0.480565 "C1'" "CT" 0 1 131072 26 6 -0.008192 "C3'" "CT" 0 1 131072 27 6 0.105569 "H3'" "H1" 0 1 131072 28 1 0.191058 "C2'" "CT" 0 1 131072 29 6 0.030453 "H2'" "H1" 0 1 131072 30 1 0.072742 "F2'" "F" 0 1 131072 31 9 -0.238647 "O3'" "OS" 0 1 131072 32 8 -0.381657 "H1'" "H2" 0 1 131072 33 1 0.248107 !entry.ZDX.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.ZDX.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZDX.unit.childsequence single int 2 !entry.ZDX.unit.connect array int 16 32 !entry.ZDX.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 32 1 27 28 1 29 31 1 29 30 1 !entry.ZDX.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.ZDX.unit.name single str "Cpptraj" !entry.ZDX.unit.positions table dbl x dbl y dbl z 0.428400 -2.156900 0.112800 1.604100 -1.976000 0.808800 2.198500 -1.091700 0.616100 2.037700 -2.903400 1.702200 3.347600 -2.683800 2.449300 1.197400 -4.065900 1.870900 1.491600 -5.047300 2.695700 0.853200 -5.826300 2.751600 2.340500 -5.018400 3.240100 0.059400 -4.252300 1.220200 -0.352200 -3.303800 0.336800 -1.429100 -3.482200 -0.236800 3.812900 -1.739300 2.162300 4.038200 -3.498700 2.226600 3.159400 -2.671400 3.524000 4.574900 1.722300 -0.129500 5.119700 1.098100 1.105600 4.488800 3.703800 0.260700 3.049000 1.205500 -0.276600 2.210900 1.632300 -1.350100 2.668500 1.381000 -2.309100 2.076700 2.715400 -1.307500 0.826900 0.970400 -1.290000 0.203300 1.376100 -2.089700 0.931700 -0.436600 -1.472400 -0.124000 -1.078800 -0.761000 0.108600 1.183900 0.046900 0.825300 1.083000 0.864100 -0.853900 -0.007700 0.063800 -1.038700 -0.342700 1.086300 -2.055400 0.287000 -0.562300 -0.560200 2.439900 0.119000 -0.838100 -1.517600 -1.468500 !entry.ZDX.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZDX.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZDX" 1 34 1 "n" 0 !entry.ZDX.unit.residuesPdbSequenceNumber array int 0 !entry.ZDX.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZDX.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZFC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "HO5'" "HO" 0 1 131072 13 1 0.437230 "O5'" "OH" 0 1 131072 14 8 -0.640780 "C5'" "CI" 0 1 131072 15 6 -0.068481 "H5'" "H1" 0 1 131072 16 1 0.163792 "H5''" "H1" 0 1 131072 17 1 0.163792 "C4'" "CT" 0 1 131072 18 6 0.134356 "H4'" "H1" 0 1 131072 19 1 0.016049 "O4'" "OS" 0 1 131072 20 8 -0.401688 "C1'" "CT" 0 1 131072 21 6 0.007612 "C3'" "CT" 0 1 131072 22 6 -0.039851 "H3'" "H1" 0 1 131072 23 1 0.224122 "C2'" "CT" 0 1 131072 24 6 0.201342 "H2'" "H1" 0 1 131072 25 1 0.032437 "O3'" "OS" 0 1 131072 26 8 -0.542512 "H1'" "H2" 0 1 131072 27 1 0.234016 "O2'" "OS" 0 1 131072 28 8 -0.350922 "CM2" "CT" 0 1 131072 29 6 -0.014401 "HM'1" "H1" 0 1 131072 30 1 0.076142 "HM'2" "H1" 0 1 131072 31 1 0.076142 "HM'3" "H1" 0 1 131072 32 1 0.076142 !entry.ZFC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.ZFC.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZFC.unit.childsequence single int 2 !entry.ZFC.unit.connect array int 0 26 !entry.ZFC.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 21 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 14 15 1 15 18 1 15 16 1 15 17 1 18 20 1 18 22 1 18 19 1 20 21 1 21 24 1 21 27 1 22 24 1 22 26 1 22 23 1 24 28 1 24 25 1 28 29 1 29 30 1 29 31 1 29 32 1 !entry.ZFC.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 !entry.ZFC.unit.name single str "Cpptraj" !entry.ZFC.unit.positions table dbl x dbl y dbl z 1.517900 1.667300 -1.124500 1.920100 2.671500 -1.975400 1.234300 3.046900 -2.728400 3.168300 3.194200 -1.883500 3.477200 3.977200 -2.560400 4.021800 2.675000 -0.874100 5.237100 3.132100 -0.731800 5.807600 2.738800 -1.000000E-04 5.574000 3.858700 -1.343200 3.654300 1.740500 -0.022800 2.398400 1.226700 -0.114000 2.095600 0.375600 0.725100 -1.566700 -1.108200 2.646700 -1.313100 -0.857500 1.730100 -2.226700 0.117100 1.204300 -2.279700 0.987400 1.865900 -3.234700 -0.306200 1.149500 -1.843900 0.615800 -0.202900 -2.686200 1.200500 -0.579700 -0.706800 1.478900 -0.151800 0.125400 1.130500 -1.247900 -1.544000 -0.526700 -1.204000 -1.775300 -1.496800 -0.756000 -0.019000 -0.392700 -1.358300 0.410400 -0.853100 -0.469700 -2.289400 -0.315200 -2.408000 -0.332900 1.542900 -2.149900 0.585200 -1.057800 -2.478600 0.534500 -0.420200 -3.752700 0.983900 -1.080000 -4.496200 1.103500 0.509500 -3.743300 -0.490900 -0.218200 -4.058800 !entry.ZFC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZFC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZFC" 1 33 1 "n" 0 !entry.ZFC.unit.residuesPdbSequenceNumber array int 0 !entry.ZFC.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZFC.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZFN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.048496 "C6" "C4" 0 1 131072 2 6 0.005289 "H6" "H4" 0 1 131072 3 1 0.195410 "C5" "C4" 0 1 131072 4 6 -0.522539 "H5" "HA" 0 1 131072 5 1 0.192416 "C4" "CA" 0 1 131072 6 6 0.816870 "N4" "N2" 0 1 131072 7 7 -0.954898 "H41" "H" 0 1 131072 8 1 0.422557 "H42" "H" 0 1 131072 9 1 0.422557 "N3" "NC" 0 1 131072 10 7 -0.759910 "C2" "C" 0 1 131072 11 6 0.752299 "O2" "O" 0 1 131072 12 8 -0.626445 "P" "P" 0 1 131072 13 15 0.893844 "S1" "S" 0 1 131072 14 16 -0.709805 "OP2" "O2" 0 1 131072 15 8 -0.658489 "O5'" "OS" 0 1 131072 16 8 -0.408750 "C5'" "CI" 0 1 131072 17 6 -0.086063 "H5'" "H1" 0 1 131072 18 1 0.132921 "H5''" "H1" 0 1 131072 19 1 0.132921 "C4'" "CT" 0 1 131072 20 6 0.109033 "H4'" "H1" 0 1 131072 21 1 0.013024 "O4'" "OS" 0 1 131072 22 8 -0.504823 "C1'" "CT" 0 1 131072 23 6 0.006177 "C3'" "CT" 0 1 131072 24 6 -0.050084 "H3'" "H1" 0 1 131072 25 1 0.181880 "C2'" "CT" 0 1 131072 26 6 0.163394 "H2'" "H1" 0 1 131072 27 1 0.026323 "O3'" "OH" 0 1 131072 28 8 -0.400000 "HO3'" "HO" 0 1 131072 29 1 0.667568 "H1'" "H2" 0 1 131072 30 1 0.189910 "O2'" "OS" 0 1 131072 31 8 -0.441022 "CM2" "CT" 0 1 131072 32 6 -0.018098 "HM'1" "H1" 0 1 131072 33 1 0.061791 "HM'2" "H1" 0 1 131072 34 1 0.061791 "HM'3" "H1" 0 1 131072 35 1 0.061791 !entry.ZFN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "C4" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "C4" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.ZFN.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZFN.unit.childsequence single int 2 !entry.ZFN.unit.connect array int 13 0 !entry.ZFN.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 23 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 13 14 1 13 15 1 13 16 1 16 17 1 17 20 1 17 18 1 17 19 1 20 22 1 20 24 1 20 21 1 22 23 1 23 26 1 23 30 1 24 26 1 24 28 1 24 25 1 26 31 1 26 27 1 28 29 1 31 32 1 32 33 1 32 34 1 32 35 1 !entry.ZFN.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 !entry.ZFN.unit.name single str "Cpptraj" !entry.ZFN.unit.positions table dbl x dbl y dbl z 1.694800 1.597500 -1.163200 2.332000 2.628400 -1.813700 1.898700 3.039000 -2.720100 3.495500 3.133100 -1.332300 3.990200 3.940100 -1.852100 4.010900 2.561100 -0.138700 5.129600 2.996500 0.376800 5.459100 2.564400 1.225400 5.631900 3.744300 -0.074700 3.416400 1.585600 0.516100 2.244600 1.090700 0.033700 1.731600 0.173100 0.680000 -2.841700 0.215100 2.882700 -4.265200 -1.219200 2.799200 -1.913300 -0.211100 3.965100 -2.012600 0.157400 1.489900 -2.638400 0.418100 0.233400 -3.127000 1.394400 0.253300 -3.404600 -0.337200 0.046300 -1.654400 0.399200 -0.948900 -2.232800 0.514300 -1.867300 -0.706000 1.455700 -0.881700 0.397000 1.090800 -1.711600 -0.814200 -0.878500 -1.047100 -0.404900 -1.070700 -0.052400 0.348400 -0.436000 -1.956800 1.265700 -0.896100 -1.586900 -1.563500 -2.019900 -1.508500 -1.025200 -2.863900 -1.561900 0.250100 1.564800 -2.681600 0.242800 -0.782600 -3.351300 -0.888500 -0.323900 -4.094600 -0.795000 -0.662500 -5.127600 -0.950000 0.764100 -4.101800 -1.815300 -0.731800 -3.691500 !entry.ZFN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZFN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZFN" 1 36 1 "n" 0 !entry.ZFN.unit.residuesPdbSequenceNumber array int 0 !entry.ZFN.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZFN.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZML.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N9" "N*" 0 1 131072 1 7 0.049191 "C8" "CP" 0 1 131072 2 6 0.137374 "H8" "H5" 0 1 131072 3 1 0.163969 "N7" "NB" 0 1 131072 4 7 -0.571008 "C5" "CB" 0 1 131072 5 6 0.174367 "C6" "C" 0 1 131072 6 6 0.476910 "O6" "O" 0 1 131072 7 8 -0.559805 "N1" "NA" 0 1 131072 8 7 -0.478790 "H1" "H" 0 1 131072 9 1 0.342335 "C2" "CA" 0 1 131072 10 6 0.765556 "N2" "N2" 0 1 131072 11 7 -0.967382 "H21" "H" 0 1 131072 12 1 0.436318 "H22" "H" 0 1 131072 13 1 0.436318 "N3" "NC" 0 1 131072 14 7 -0.632419 "C4" "CB" 0 1 131072 15 6 0.122177 "HO5'" "HO" 0 1 131072 16 1 0.437230 "O5'" "OH" 0 1 131072 17 8 -0.640780 "C5'" "CI" 0 1 131072 18 6 -0.059432 "H5'" "H1" 0 1 131072 19 1 0.143137 "H5''" "H1" 0 1 131072 20 1 0.143137 "C4'" "CT" 0 1 131072 21 6 0.217398 "H4'" "H1" 0 1 131072 22 1 0.045943 "O4'" "OS" 0 1 131072 23 8 -0.440115 "C1'" "CT" 0 1 131072 24 6 0.022435 "C3'" "CT" 0 1 131072 25 6 0.112857 "H3'" "H1" 0 1 131072 26 1 0.204249 "C2'" "CT" 0 1 131072 27 6 0.032555 "H2'" "H1" 0 1 131072 28 1 0.077764 "F2'" "F" 0 1 131072 29 9 -0.218560 "O3'" "OS" 0 1 131072 30 8 -0.528903 "H1'" "H2" 0 1 131072 31 1 0.235624 !entry.ZML.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N9" "N*" 0 -1 0.0 "C8" "CP" 0 -1 0.0 "H8" "H5" 0 -1 0.0 "N7" "NB" 0 -1 0.0 "C5" "CB" 0 -1 0.0 "C6" "C" 0 -1 0.0 "O6" "O" 0 -1 0.0 "N1" "NA" 0 -1 0.0 "H1" "H" 0 -1 0.0 "C2" "CA" 0 -1 0.0 "N2" "N2" 0 -1 0.0 "H21" "H" 0 -1 0.0 "H22" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C4" "CB" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.ZML.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZML.unit.childsequence single int 2 !entry.ZML.unit.connect array int 0 30 !entry.ZML.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 15 1 1 24 1 2 4 1 2 3 1 4 5 1 5 6 1 5 15 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 10 14 1 11 12 1 11 13 1 14 15 1 16 17 1 17 18 1 18 21 1 18 19 1 18 20 1 21 23 1 21 25 1 21 22 1 23 24 1 24 27 1 24 31 1 25 27 1 25 30 1 25 26 1 27 29 1 27 28 1 !entry.ZML.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 !entry.ZML.unit.name single str "Cpptraj" !entry.ZML.unit.positions table dbl x dbl y dbl z -1.347600 -0.537200 0.378600 -1.208300 -1.887400 0.620000 -2.051400 -2.550000 0.769500 0.030500 -2.307500 0.657600 0.781000 -1.146900 0.421300 2.205400 -0.932300 0.324600 3.126500 -1.745800 0.437500 2.548800 0.380200 0.053900 3.523600 0.586400 -0.059200 1.639300 1.375300 -0.110700 2.096000 2.572700 -0.380000 3.012600 2.843900 -0.057200 1.407800 3.286500 -0.569600 0.318000 1.222400 -0.042800 -0.057000 -0.064800 0.239800 -1.921600 -0.992100 4.607800 -2.265700 -0.859800 3.695900 -3.223900 0.209600 3.672200 -2.777600 1.125600 4.069800 -4.077700 -0.040800 4.309000 -3.759700 0.520200 2.260600 -4.554200 1.263100 2.358900 -2.746600 1.092600 1.433800 -2.576900 0.300900 0.259200 -4.338500 -0.713900 1.543300 -3.859200 -1.611400 1.940600 -3.879500 -0.493500 0.095100 -3.718700 -1.440300 -0.423000 -4.778600 0.282700 -0.621300 -5.761100 -0.818300 1.662400 -2.441600 0.948000 -0.613800 !entry.ZML.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZML.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZML" 1 32 1 "n" 0 !entry.ZML.unit.residuesPdbSequenceNumber array int 0 !entry.ZML.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZML.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZNC.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 0.042120 "C6" "CS" 0 1 131072 2 6 -0.111738 "H6" "H4" 0 1 131072 3 1 0.220475 "C5" "CS" 0 1 131072 4 6 -0.360717 "H5" "HA" 0 1 131072 5 1 0.182487 "C4" "C" 0 1 131072 6 6 0.599757 "O4" "O" 0 1 131072 7 8 -0.571689 "N3" "NA" 0 1 131072 8 7 -0.352183 "H3" "H" 0 1 131072 9 1 0.317815 "C2" "C" 0 1 131072 10 6 0.472289 "O2" "O" 0 1 131072 11 8 -0.543506 "HO5'" "HO" 0 1 131072 12 1 0.437230 "O5'" "OH" 0 1 131072 13 8 -0.640780 "C5'" "CJ" 0 1 131072 14 6 -0.006585 "H5'" "H1" 0 1 131072 15 1 0.078844 "H5''" "H1" 0 1 131072 16 1 0.078844 "C4'" "CT" 0 1 131072 17 6 0.170341 "H4'" "H1" 0 1 131072 18 1 0.122972 "O4'" "OS" 0 1 131072 19 8 -0.352241 "C1'" "CT" 0 1 131072 20 6 0.070479 "C3'" "C7" 0 1 131072 21 6 0.074557 "H3'" "H1" 0 1 131072 22 1 0.102999 "C2'" "CT" 0 1 131072 23 6 -0.081499 "H2'" "HC" 0 1 131072 24 1 0.075080 "O3'" "OS" 0 1 131072 25 8 -0.611511 "H1'" "H2" 0 1 131072 26 1 0.190731 "H2''" "HC" 0 1 131072 27 1 0.075080 !entry.ZNC.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CS" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CS" 0 -1 0.0 "H5" "HA" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "HO5'" "HO" 0 -1 0.0 "O5'" "OH" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.ZNC.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZNC.unit.childsequence single int 2 !entry.ZNC.unit.connect array int 0 25 !entry.ZNC.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 20 1 2 4 1 2 3 1 4 6 1 4 5 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 12 13 1 13 14 1 14 17 1 14 15 1 14 16 1 17 19 1 17 21 1 17 18 1 19 20 1 20 23 1 20 26 1 21 23 1 21 25 1 21 22 1 23 24 1 23 27 1 !entry.ZNC.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 !entry.ZNC.unit.name single str "Cpptraj" !entry.ZNC.unit.positions table dbl x dbl y dbl z -0.372300 0.286800 0.220600 0.153200 -0.173800 -0.969100 -0.499100 -0.265200 -1.832500 1.467700 -0.511900 -1.064100 1.867000 -0.876000 -2.000100 2.364400 -0.395000 0.066300 3.559000 -0.685000 0.062100 1.775900 0.093600 1.210600 2.368400 0.202400 2.014000 0.449100 0.454300 1.344500 0.048000 0.899500 2.422900 -3.013900 0.787700 -4.171100 -2.845600 0.948800 -3.216700 -3.946300 0.467700 -2.438400 -4.093700 -0.597600 -2.631000 -4.857900 0.989300 -2.740000 -3.760500 0.661900 -0.919000 -4.669600 0.320700 -0.419000 -2.655000 -0.116700 -0.462600 -1.798500 0.709300 0.315500 -3.495200 2.129300 -0.522900 -3.716300 2.807000 -1.352200 -2.000900 2.127700 -0.217400 -1.434300 2.278000 -1.137800 -4.228300 2.509400 0.642100 -2.132900 0.676400 1.357300 -1.730600 2.881100 0.523900 !entry.ZNC.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZNC.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZNC" 1 28 1 "n" 0 !entry.ZNC.unit.residuesPdbSequenceNumber array int 0 !entry.ZNC.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZNC.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZOK.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CI" 0 1 131072 20 6 -0.074311 "H5'" "H1" 0 1 131072 21 1 0.153556 "H5''" "H1" 0 1 131072 22 1 0.153556 "C4'" "CT" 0 1 131072 23 6 0.125959 "H4'" "H1" 0 1 131072 24 1 0.015046 "O4'" "OS" 0 1 131072 25 8 -0.435886 "C1'" "CT" 0 1 131072 26 6 -0.008350 "C3'" "CT" 0 1 131072 27 6 -0.043244 "H3'" "H1" 0 1 131072 28 1 0.210115 "C2'" "CT" 0 1 131072 29 6 0.188759 "H2'" "H1" 0 1 131072 30 1 0.030410 "O3'" "OS" 0 1 131072 31 8 -0.389412 "H1'" "H2" 0 1 131072 32 1 0.244166 "O2'" "OS" 0 1 131072 33 8 -0.380797 "CM2" "CT" 0 1 131072 34 6 -0.015627 "HM'1" "H1" 0 1 131072 35 1 0.071384 "HM'2" "H1" 0 1 131072 36 1 0.071384 "HM'3" "H1" 0 1 131072 37 1 0.071384 !entry.ZOK.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.ZOK.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZOK.unit.childsequence single int 2 !entry.ZOK.unit.connect array int 16 31 !entry.ZOK.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 32 1 27 29 1 27 31 1 27 28 1 29 33 1 29 30 1 33 34 1 34 35 1 34 36 1 34 37 1 !entry.ZOK.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 !entry.ZOK.unit.name single str "Cpptraj" !entry.ZOK.unit.positions table dbl x dbl y dbl z 1.300900 1.729500 -1.192600 1.820500 2.689000 -2.037500 1.234100 3.027800 -2.883500 3.054900 3.218400 -1.830300 3.610000 4.261700 -2.793700 3.766500 2.737900 -0.671400 4.969200 3.159400 -0.345100 5.391300 2.785200 0.491400 5.437600 3.851600 -0.910000 3.272900 1.851900 0.176300 2.030500 1.341200 -0.047100 1.609800 0.548000 0.796400 2.903700 4.477600 -3.596900 4.540400 3.897200 -3.232100 3.820000 5.185500 -2.252100 -2.284000 -0.985900 2.921600 -4.120000 -1.832000 2.869600 -1.348800 -2.094900 3.253000 -1.937200 -0.505100 1.413200 -2.750200 0.440800 0.718600 -2.846200 1.359000 1.302800 -3.752400 0.029300 0.576900 -2.181100 0.808400 -0.662000 -2.953600 1.365400 -1.196800 -1.039900 1.656600 -0.533500 -0.074400 1.199300 -1.468900 -1.778800 -0.420300 -1.508700 -2.102000 -1.346600 -1.029600 -0.245600 -0.327100 -1.473100 0.052700 -0.722600 -0.503600 -2.342200 -0.293800 -2.811400 -0.393500 1.535100 -2.458500 0.467200 -1.095200 -2.455800 0.615600 -0.548300 -3.764000 1.119200 -1.279200 -4.398300 1.230000 0.352000 -3.738000 -0.349500 -0.319500 -4.214200 !entry.ZOK.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZOK.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZOK" 1 38 1 "n" 0 !entry.ZOK.unit.residuesPdbSequenceNumber array int 0 !entry.ZOK.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZOK.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZPL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N1" "N*" 0 1 131072 1 7 -0.086629 "C6" "CM" 0 1 131072 2 6 -0.013918 "H6" "H4" 0 1 131072 3 1 0.244919 "C5" "CM" 0 1 131072 4 6 -0.167254 "C8" "CT" 0 1 131072 5 6 -0.194591 "C4" "CA" 0 1 131072 6 6 0.656526 "N4" "N2" 0 1 131072 7 7 -0.949850 "H41" "H" 0 1 131072 8 1 0.434797 "H42" "H" 0 1 131072 9 1 0.434797 "N3" "NC" 0 1 131072 10 7 -0.805072 "C2" "C" 0 1 131072 11 6 0.707693 "O2" "O" 0 1 131072 12 8 -0.640163 "H81" "HC" 0 1 131072 13 1 0.091285 "H82" "HC" 0 1 131072 14 1 0.091285 "H83" "HC" 0 1 131072 15 1 0.091285 "P" "P" 0 1 131072 16 15 0.893844 "S1" "S" 0 1 131072 17 16 -0.709805 "OP2" "O2" 0 1 131072 18 8 -0.658489 "O5'" "OS" 0 1 131072 19 8 -0.408750 "C5'" "CJ" 0 1 131072 20 6 -0.008444 "H5'" "H1" 0 1 131072 21 1 0.058529 "H5''" "H1" 0 1 131072 22 1 0.058529 "C4'" "CT" 0 1 131072 23 6 0.126451 "H4'" "H1" 0 1 131072 24 1 0.091287 "O4'" "OS" 0 1 131072 25 8 -0.451686 "C1'" "CT" 0 1 131072 26 6 -0.011123 "C3'" "C7" 0 1 131072 27 6 0.055347 "H3'" "H1" 0 1 131072 28 1 0.076461 "C2'" "CT" 0 1 131072 29 6 -0.104508 "H2'" "HC" 0 1 131072 30 1 0.055735 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.530838 "H1'" "H2" 0 1 131072 33 1 0.175286 "H2''" "HC" 0 1 131072 34 1 0.055735 !entry.ZPL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "CA" 0 -1 0.0 "N4" "N2" 0 -1 0.0 "H41" "H" 0 -1 0.0 "H42" "H" 0 -1 0.0 "N3" "NC" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "HC" 0 -1 0.0 "H82" "HC" 0 -1 0.0 "H83" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CJ" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "C7" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "HC" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "H2''" "HC" 0 -1 0.0 !entry.ZPL.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZPL.unit.childsequence single int 2 !entry.ZPL.unit.connect array int 16 0 !entry.ZPL.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 11 1 1 26 1 2 4 1 2 3 1 4 5 1 4 6 1 5 13 1 5 14 1 5 15 1 6 7 1 6 10 1 7 8 1 7 9 1 10 11 1 11 12 1 16 17 1 16 18 1 16 19 1 19 20 1 20 23 1 20 21 1 20 22 1 23 25 1 23 27 1 23 24 1 25 26 1 26 29 1 26 33 1 27 29 1 27 31 1 27 28 1 29 30 1 29 34 1 31 32 1 !entry.ZPL.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 !entry.ZPL.unit.name single str "Cpptraj" !entry.ZPL.unit.positions table dbl x dbl y dbl z 2.522900 -0.904100 -1.228100 2.563000 0.397000 -1.675100 1.658400 0.991200 -1.622100 3.703800 0.924300 -2.190800 3.717400 2.364200 -2.688900 4.848700 0.044200 -2.228900 6.019000 0.415000 -2.702100 6.770500 -0.258000 -2.688100 6.151200 1.348800 -3.060300 4.833700 -1.205500 -1.789900 3.676700 -1.704300 -1.275000 3.693800 -2.861300 -0.846500 2.741400 2.834700 -2.559600 3.981700 2.383800 -3.747300 4.461500 2.937100 -2.133400 -1.442100 2.944500 -1.043200 -2.689300 3.353800 0.495000 -0.295800 3.879800 -0.884900 -0.867900 1.452500 -0.809300 -1.682200 0.303500 -1.016700 -1.954500 0.233800 -2.071400 -2.600600 0.403400 -0.435500 -0.988800 -1.006700 -0.593900 -1.700300 -1.823200 -0.735000 0.157000 -1.243400 -1.413600 1.291000 -1.436400 -0.579600 -0.523000 -0.987600 0.876500 -0.994000 -0.177600 1.439300 0.976100 -0.744500 0.748200 1.172100 0.326800 0.694200 -0.741000 -2.244700 1.521500 -1.682900 -2.357500 1.798300 1.398500 -2.507500 -0.383100 1.535600 -1.188800 1.572600 !entry.ZPL.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZPL.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZPL" 1 35 1 "n" 0 !entry.ZPL.unit.residuesPdbSequenceNumber array int 0 !entry.ZPL.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZPL.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZQI.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "O4" "O" 0 1 131072 1 8 -0.553232 "C4" "C" 0 1 131072 2 6 0.522264 "N3" "NA" 0 1 131072 3 7 -0.431607 "C2" "C" 0 1 131072 4 6 0.570830 "O2" "O" 0 1 131072 5 8 -0.584857 "N1" "N*" 0 1 131072 6 7 -0.023768 "C6" "CM" 0 1 131072 7 6 -0.219682 "C5" "CM" 0 1 131072 8 6 0.002514 "C7" "CT" 0 1 131072 9 6 -0.225649 "H3" "H" 0 1 131072 10 1 0.343886 "H6" "H4" 0 1 131072 11 1 0.262138 "H71" "HC" 0 1 131072 12 1 0.077425 "H72" "HC" 0 1 131072 13 1 0.077425 "H73" "HC" 0 1 131072 14 1 0.077425 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 -0.078090 "H5'" "H1" 0 1 131072 20 1 0.111562 "H5''" "H1" 0 1 131072 21 1 0.111562 "C4'" "CT" 0 1 131072 22 6 0.169440 "H4'" "H1" 0 1 131072 23 1 0.035808 "O4'" "OS" 0 1 131072 24 8 -0.578276 "C1'" "CT" 0 1 131072 25 6 0.061704 "C3'" "CT" 0 1 131072 26 6 0.087961 "H3'" "H1" 0 1 131072 27 1 0.159192 "C2'" "CT" 0 1 131072 28 6 0.025374 "H2'" "H1" 0 1 131072 29 1 0.060610 "F2'" "F" 0 1 131072 30 9 -0.287170 "O3'" "OH" 0 1 131072 31 8 -0.400000 "HO3'" "HO" 0 1 131072 32 1 0.663608 "H1'" "H2" 0 1 131072 33 1 0.165153 !entry.ZQI.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "O4" "O" 0 -1 0.0 "C4" "C" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "N1" "N*" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "C5" "CM" 0 -1 0.0 "C7" "CT" 0 -1 0.0 "H3" "H" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "H71" "HC" 0 -1 0.0 "H72" "HC" 0 -1 0.0 "H73" "HC" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "F2'" "F" 0 -1 0.0 "O3'" "OH" 0 -1 0.0 "HO3'" "HO" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 !entry.ZQI.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZQI.unit.childsequence single int 2 !entry.ZQI.unit.connect array int 15 0 !entry.ZQI.unit.connectivity table int atom1x int atom2x int flags 1 2 1 2 3 1 2 8 1 3 4 1 3 10 1 4 5 1 4 6 1 6 7 1 6 25 1 7 8 1 7 11 1 8 9 1 9 12 1 9 13 1 9 14 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 33 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 31 32 1 !entry.ZQI.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.ZQI.unit.name single str "Cpptraj" !entry.ZQI.unit.positions table dbl x dbl y dbl z 0.883200 -4.965500 3.150800 0.737600 -4.079900 2.306300 -0.341000 -4.152600 1.451500 -0.649200 -3.242900 0.462700 -1.674500 -3.407100 -0.202900 0.229700 -2.160700 0.299800 1.327400 -2.010200 1.126900 1.604300 -2.917400 2.102400 2.831400 -2.717100 2.977600 -0.965200 -4.930500 1.566100 1.989300 -1.166800 0.967300 2.524900 -2.645400 4.022000 3.495800 -3.576000 2.872900 3.369400 -1.810600 2.697700 4.768000 1.497300 -0.034400 5.397700 0.803700 1.757000 5.576500 0.770400 -1.050700 3.228600 1.021200 -0.207400 2.468600 1.351700 -1.369700 2.961100 0.954100 -2.259300 2.408200 2.436900 -1.472400 1.035200 0.794200 -1.316900 0.486800 1.170100 -2.184000 1.020700 -0.629100 -1.369400 -0.140000 -1.096300 -0.680400 0.268700 1.203200 -0.051200 0.934700 1.122600 0.812500 -0.798900 0.103400 0.022900 -1.039800 -0.130700 1.062100 -1.956900 0.448200 -0.660100 -0.275000 2.528900 -0.170500 -0.776700 2.823100 0.644300 -0.852700 -1.502800 -1.404400 !entry.ZQI.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZQI.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZQI" 1 34 1 "n" 0 !entry.ZQI.unit.residuesPdbSequenceNumber array int 0 !entry.ZQI.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZQI.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZSF.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.894036 "OP1" "O2" 0 1 131072 16 8 -0.658772 "S2" "S" 0 1 131072 17 16 -0.710061 "O5'" "OS" 0 1 131072 18 8 -0.408403 "C5'" "CI" 0 1 131072 19 6 -0.073251 "H5'" "H1" 0 1 131072 20 1 0.155416 "H5''" "H1" 0 1 131072 21 1 0.155416 "C4'" "CT" 0 1 131072 22 6 0.127485 "H4'" "H1" 0 1 131072 23 1 0.015228 "O4'" "OS" 0 1 131072 24 8 -0.429670 "C1'" "CT" 0 1 131072 25 6 -0.010694 "C3'" "CT" 0 1 131072 26 6 -0.042628 "H3'" "H1" 0 1 131072 27 1 0.212661 "C2'" "CT" 0 1 131072 28 6 0.191046 "H2'" "H1" 0 1 131072 29 1 0.030778 "O3'" "OS" 0 1 131072 30 8 -0.383501 "H1'" "H2" 0 1 131072 31 1 0.213828 "O2'" "OS" 0 1 131072 32 8 -0.375367 "CM2" "CT" 0 1 131072 33 6 -0.015404 "HM'1" "H1" 0 1 131072 34 1 0.072249 "HM'2" "H1" 0 1 131072 35 1 0.072249 "HM'3" "H1" 0 1 131072 36 1 0.072249 !entry.ZSF.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "OP1" "O2" 0 -1 0.0 "S2" "S" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "O2'" "OS" 0 -1 0.0 "CM2" "CT" 0 -1 0.0 "HM'1" "H1" 0 -1 0.0 "HM'2" "H1" 0 -1 0.0 "HM'3" "H1" 0 -1 0.0 !entry.ZSF.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZSF.unit.childsequence single int 2 !entry.ZSF.unit.connect array int 15 30 !entry.ZSF.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 31 1 26 28 1 26 30 1 26 27 1 28 32 1 28 29 1 32 33 1 33 34 1 33 35 1 33 36 1 !entry.ZSF.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 !entry.ZSF.unit.name single str "Cpptraj" !entry.ZSF.unit.positions table dbl x dbl y dbl z 0.882900 0.858500 1.610700 -0.065500 0.778400 2.585200 -1.113000 0.758300 2.315600 0.281400 0.731800 3.917500 -0.770500 0.660900 4.967800 1.626700 0.740900 4.307900 2.010200 0.690400 5.475300 2.564400 0.811100 3.309900 3.530000 0.820000 3.586000 2.296400 0.873500 1.965900 3.249700 0.937600 1.192900 -0.764600 -0.328400 5.426800 -1.756200 0.846900 4.540000 -0.578000 1.410400 5.736700 -4.675400 0.080600 1.812500 -5.131400 1.489700 1.953300 -4.345400 -0.573000 3.696200 -3.233600 0.115900 1.076400 -3.088700 0.564200 -0.271100 -3.435900 1.595900 -0.360500 -3.692400 -0.055900 -0.937800 -1.630200 0.504900 -0.747700 -1.604500 0.777200 -1.803300 -0.816200 1.423700 -0.032700 0.495300 0.881100 0.135100 -0.982800 -0.871800 -0.565700 -1.289900 -1.265900 0.404400 0.512700 -0.533300 -0.475000 0.976800 -1.224300 0.231500 -1.318200 -1.808000 -1.585700 1.215400 1.490700 -0.416600 1.272200 -0.598100 -1.695500 0.847400 0.192900 -2.804500 1.572800 0.092100 -3.612900 0.778100 1.247700 -2.536800 -0.118400 -0.150700 -3.175300 !entry.ZSF.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZSF.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZSF" 1 37 1 "n" 0 !entry.ZSF.unit.residuesPdbSequenceNumber array int 0 !entry.ZSF.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZSF.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.ZVT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "CM" 0 1 131072 1 6 -0.053669 "C6" "CM" 0 1 131072 2 6 -0.017720 "H6" "H4" 0 1 131072 3 1 0.224785 "N5" "N*" 0 1 131072 4 7 -0.095148 "C8" "CT" 0 1 131072 5 6 -0.164018 "C4" "C" 0 1 131072 6 6 0.579951 "O4" "O" 0 1 131072 7 8 -0.606131 "N3" "NA" 0 1 131072 8 7 -0.697434 "H3" "H" 0 1 131072 9 1 0.394013 "C2" "C" 0 1 131072 10 6 0.600656 "O2" "O" 0 1 131072 11 8 -0.599156 "H81" "H1" 0 1 131072 12 1 0.109661 "H82" "H1" 0 1 131072 13 1 0.109661 "H83" "H1" 0 1 131072 14 1 0.109661 "P" "P" 0 1 131072 15 15 0.893844 "S1" "S" 0 1 131072 16 16 -0.709805 "OP2" "O2" 0 1 131072 17 8 -0.658489 "O5'" "OS" 0 1 131072 18 8 -0.408750 "C5'" "CI" 0 1 131072 19 6 0.054534 "H5'" "H1" 0 1 131072 20 1 0.066360 "H5''" "H1" 0 1 131072 21 1 0.066360 "C4'" "CT" 0 1 131072 22 6 0.104084 "H4'" "H1" 0 1 131072 23 1 0.114737 "O4'" "OS" 0 1 131072 24 8 -0.362849 "C1'" "CT" 0 1 131072 25 6 -0.012077 "C3'" "CT" 0 1 131072 26 6 0.197613 "H3'" "H1" 0 1 131072 27 1 0.060105 "C2'" "CT" 0 1 131072 28 6 0.065480 "H2'" "H1" 0 1 131072 29 1 0.094995 "O2'" "OH" 0 1 131072 30 8 -0.627828 "O3'" "OS" 0 1 131072 31 8 -0.433479 "H1'" "H2" 0 1 131072 32 1 0.190954 "HO2'" "HO" 0 1 131072 33 1 0.409103 !entry.ZVT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "CM" 0 -1 0.0 "C6" "CM" 0 -1 0.0 "H6" "H4" 0 -1 0.0 "N5" "N*" 0 -1 0.0 "C8" "CT" 0 -1 0.0 "C4" "C" 0 -1 0.0 "O4" "O" 0 -1 0.0 "N3" "NA" 0 -1 0.0 "H3" "H" 0 -1 0.0 "C2" "C" 0 -1 0.0 "O2" "O" 0 -1 0.0 "H81" "H1" 0 -1 0.0 "H82" "H1" 0 -1 0.0 "H83" "H1" 0 -1 0.0 "P" "P" 0 -1 0.0 "S1" "S" 0 -1 0.0 "OP2" "O2" 0 -1 0.0 "O5'" "OS" 0 -1 0.0 "C5'" "CI" 0 -1 0.0 "H5'" "H1" 0 -1 0.0 "H5''" "H1" 0 -1 0.0 "C4'" "CT" 0 -1 0.0 "H4'" "H1" 0 -1 0.0 "O4'" "OS" 0 -1 0.0 "C1'" "CT" 0 -1 0.0 "C3'" "CT" 0 -1 0.0 "H3'" "H1" 0 -1 0.0 "C2'" "CT" 0 -1 0.0 "H2'" "H1" 0 -1 0.0 "O2'" "OH" 0 -1 0.0 "O3'" "OS" 0 -1 0.0 "H1'" "H2" 0 -1 0.0 "HO2'" "HO" 0 -1 0.0 !entry.ZVT.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZVT.unit.childsequence single int 2 !entry.ZVT.unit.connect array int 15 31 !entry.ZVT.unit.connectivity table int atom1x int atom2x int flags 1 2 1 1 10 1 1 25 1 2 4 1 2 3 1 4 5 1 4 6 1 5 12 1 5 13 1 5 14 1 6 7 1 6 8 1 8 10 1 8 9 1 10 11 1 15 16 1 15 17 1 15 18 1 18 19 1 19 22 1 19 20 1 19 21 1 22 24 1 22 26 1 22 23 1 24 25 1 25 28 1 25 32 1 26 28 1 26 31 1 26 27 1 28 30 1 28 29 1 30 33 1 !entry.ZVT.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 !entry.ZVT.unit.name single str "Cpptraj" !entry.ZVT.unit.positions table dbl x dbl y dbl z -1.511600 -1.605300 1.174400 -0.445900 -2.116900 1.851800 0.559900 -1.885700 1.526500 -0.621300 -2.936200 2.945500 0.554000 -3.495100 3.667600 -1.906400 -3.256300 3.401600 -2.138100 -3.976100 4.371500 -2.963600 -2.721700 2.711400 -3.886500 -2.948200 3.036200 -2.869200 -1.904500 1.613400 -3.915100 -1.506700 1.104500 0.564100 -3.125900 4.693900 1.484400 -3.203800 3.179200 0.492500 -4.584100 3.683500 4.144300 -1.253700 0.623600 4.238000 -2.043200 2.481700 4.416900 -2.385500 -0.302700 2.612000 -0.804500 0.391800 2.204200 -0.174800 -0.815100 2.400300 -0.835500 -1.661400 2.772900 0.746300 -0.955800 0.707300 0.170500 -0.797800 0.457200 0.699500 -1.719400 -0.103200 -0.997300 -0.707800 -1.309700 -0.674300 -0.016800 0.295600 1.050200 0.385900 0.741700 0.668500 1.306000 -1.217900 0.797400 0.419300 -1.607600 0.938200 1.431200 -1.943400 1.593100 -0.521900 0.627800 2.426200 0.222800 -2.153900 -0.767600 -0.706100 -1.776900 2.538400 -0.332100 !entry.ZVT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.ZVT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "ZVT" 1 34 1 "n" 0 !entry.ZVT.unit.residuesPdbSequenceNumber array int 0 !entry.ZVT.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.ZVT.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0