// name: StdResH.C // author: J. Michael Word // date written: 2/8/96 with many later modifications // purpose: describes the connectivies, angles // and distances required to place // hydrogens on each standard residue // ************************************************************** // NOTICE: This is free software and the source code is freely // available. You are free to redistribute or modify under the // conditions that (1) this notice is not removed or modified // in any way and (2) any modified versions of the program are // also available for free. // ** Absolutely no Warranty ** // Copyright (C) 1999 J. Michael Word // ************************************************************** // types of hydrogens- // 1: HXR3 - requires just 4 atom centers // 2: H2XR2- three atoms and an angle // 3: H3XR - three atoms, an angle and dihedral // 4: HXR2 - three atoms and a fudge factor (planar interpolating vectors) // 5: HXR2 - three atoms and a fraction (planar based on angles) // 6: HXY - (linear) just two atoms // 7: HX - (can't create, can only adjust length) only one atom // "-C", "-O", "+N" refer to the prev and next residue // the following expected conversions are done in other modules // resname => key conversion ":HOH:DOD:H2O:WAT:TIP:SOL:MTO:" => "HOH" // atoname => key conversion "?D??" => "?H??" #include "StdResH.h" const HydrogenPlanTable * StdResH::TheHydPlanTbl = NULL; const StdResXtraInfo * StdResH::TheResXtraInfo = NULL; // build TheHydPlanTbl and TheResXtraInfo only once, when first used const HydrogenPlanTable& StdResH::HydPlanTbl() { if (TheHydPlanTbl == NULL) { TheHydPlanTbl = new HydrogenPlanTable(); } return *TheHydPlanTbl; } const StdResXtraInfo& StdResH::ResXtraInfo() { if (TheResXtraInfo == NULL) { TheResXtraInfo = new StdResXtraInfo; } return *TheResXtraInfo; } void StdResH::addPlan(int type, const char* elem, const char *hname, const char *c1, const char *c2, const char *c3, const char *c4, double dist, double ang1, double ang2, int flags) { ElementInfo *e = ElementInfo::StdElemTbl().element(elem); AtomConn names(hname, 0); names.addConn(c1); if (type <= 6) { names.addConn(c2); } if (type <= 5) { names.addConn(c3); } if (type == 1) { names.addConn(c4); } atomPlacementPlan* p = new atomPlacementPlan(type, *e, names, dist, ang1, ang2, flags); _plans.push_front(p); // _plans.insert(p); } void HydrogenPlanTable::insertStdResH( const char* rn, const char* ex, const addPlan_args* a) { StdResH* theRes = new StdResH(rn, ex); _restbl.insert(std::make_pair(theRes->name(), theRes)); for(;a->elem;a++) { if (UseNuclearDistances) { //std::cerr << "NEUTRON" << std::endl; theRes->addPlan( a->type, a->elem, a->hname, a->c1, a->c2, a->c3, a->c4, a->dist_nuclear, a->ang1, a->ang2, a->flags); } else { //std::cerr << "XRAY" << std::endl; theRes->addPlan( a->type, a->elem, a->hname, a->c1, a->c2, a->c3, a->c4, a->dist_xray, a->ang1, a->ang2, a->flags); } } } HydrogenPlanTable::HydrogenPlanTable() { //-------------------------------------------------------------------------- // the order of plans within each residue is the reverse of the order we want // them to be generated because they will go into a sequence. //-------------------------------------------------------------------------- { static const addPlan_args args[] = { {5, "Hpol", " H", " N", " CA", "- C", "", 0.86, 1.02, 0.0, 0.48, BONDBUMPFLAG}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("amide", "PRO", args); // *NON* N-terminal mc amide } { static const addPlan_args args[] = { //break-amide added 070925 by RMI {3, "Hpol", " H", " N", " CA", " C", "", 0.86, 1.02, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND|NH3FLAG}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("break-amide", "PRO", args); // N-terminal mc amide } { static const addPlan_args args[] = { //nt-amide updated 070703 by JJH {3, "Hpol", " HT3", " N", " CA", " C", "", 0.89, 1.04, 109.5, 60.0, XPLORNAME|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", " HT2", " N", " CA", " C", "", 0.89, 1.04, 109.5, -60.0, XPLORNAME|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", " HT1", " N", " CA", " C", "", 0.89, 1.04, 109.5, 180.0, XPLORNAME|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", " H3", " N", " CA", " C", "", 0.89, 1.04, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", " H2", " N", " CA", " C", "", 0.89, 1.04, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", " H1", " N", " CA", " C", "", 0.89, 1.04, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", "3H", " N", " CA", " C", "", 0.89, 1.04, 109.5, 60.0, USEOLDNAMES|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", "2H", " N", " CA", " C", "", 0.89, 1.04, 109.5, -60.0, USEOLDNAMES|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", "1H", " N", " CA", " C", "", 0.89, 1.04, 109.5, 180.0, USEOLDNAMES|ROTATEONDEMAND|NH3FLAG}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("nt-amide", "PRO", args); // N-terminal mc amide } { static const addPlan_args args[] = { //nt-pro updated 070703 by JJH {2, "Hpol", " HT2", " N", " CD", " CA", "", 0.86, 1.02, 126.5, 0.0, XPLORNAME|BONDBUMPFLAG}, {2, "Hpol", " HT1", " N", " CD", " CA", "", 0.86, 1.02,-126.5, 0.0, XPLORNAME|BONDBUMPFLAG}, {2, "Hpol", " H3", " N", " CD", " CA", "", 0.86, 1.02, 126.5, 0.0, USENEWNAMES|BONDBUMPFLAG}, {2, "Hpol", " H2", " N", " CD", " CA", "", 0.86, 1.02,-126.5, 0.0, USENEWNAMES|BONDBUMPFLAG}, {2, "Hpol", "2H", " N", " CD", " CA", "", 0.86, 1.02, 126.5, 0.0, USEOLDNAMES|BONDBUMPFLAG}, {2, "Hpol", "1H", " N", " CD", " CA", "", 0.86, 1.02,-126.5, 0.0, USEOLDNAMES|BONDBUMPFLAG}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("nt-pro", "", args); // N-terminal prolines } { static const addPlan_args args[] = { // added plan for placing both hydrogens on a backbone only model RMI 070713 {1, "H", " HA", " CA", " N", " C", " CB", 0.97, 1.09, 0.0, 0.0, STRICTALTFLAG}, {1, "H", " HA", " CA", " N", " C", " CB", 0.97, 1.09, 0.0, 0.0, NOTBBMODEL|STRICTALTFLAG}, // {2, "H", "2HA", " CA", " N", " C", "", 0.97, 1.09, 126.5, 0.0, BACKBONEMODEL|USEOLDNAMES}, // {2, "H", "1HA", " CA", " N", " C", "", 0.97, 1.09,-126.5, 0.0, BACKBONEMODEL|USEOLDNAMES}, // {2, "H", " HA2", " CA", " N", " C", "", 0.97, 1.09, 126.5, 0.0, BACKBONEMODEL|USENEWNAMES}, // {2, "H", " HA3", " CA", " N", " C", "", 0.97, 1.09, 126.5, 0.0, BACKBONEMODEL|USENEWNAMES}, {2, "H", " HA", " CA", " N", " C", "", 0.97, 1.09,-126.5, 0.0, BACKBONEMODEL}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("alpha", "GLY", args); // mainchain alpha proton } { static const addPlan_args args[] = { //ribose phosphate backbone updated 070703 by JJH {3, "Hpol", "HO5'", " O5'", " C5'", " C4'", "", 0.84, 0.98, 109.5, 180.0, USENEWNAMES|UNSUREDROPFLAG|ROTATEFLAG|IFNOPO4}, {3, "Hpol", "HO3'", " O3'", " C3'", " C4'", "", 0.84, 0.98, 109.5, 180.0, USENEWNAMES|UNSUREDROPFLAG|ROTATEFLAG|IFNOPO4}, {3, "Hpol", "HO2'", " O2'", " C2'", " C3'", "", 0.84, 0.98, 109.5, 180.0, USENEWNAMES|UNSUREDROPFLAG|ROTATEFLAG}, {3, "Hpol", "HO5'", " O5*", " C5*", " C4*", "", 0.84, 0.98, 109.5, 180.0, USENEWNAMES|UNSUREDROPFLAG|ROTATEFLAG|IFNOPO4}, {3, "Hpol", "HO3'", " O3*", " C3*", " C4*", "", 0.84, 0.98, 109.5, 180.0, USENEWNAMES|UNSUREDROPFLAG|ROTATEFLAG|IFNOPO4}, {3, "Hpol", "HO2'", " O2*", " C2*", " C3*", "", 0.84, 0.98, 109.5, 180.0, USENEWNAMES|UNSUREDROPFLAG|ROTATEFLAG}, {1, "H", " H2'", " C2'", " C3'", " C1'", " O2'", 0.97, 1.09, 0.0, 0.0, USENEWNAMES|O2PRIMEFLAG}, {2, "H", "H2''", " C2'", " C3'", " C1'", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES|NOO2PRIMEFLAG}, {2, "H", " H2'", " C2'", " C3'", " C1'", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES|NOO2PRIMEFLAG}, {1, "H", " H2'", " C2*", " C3*", " C1*", " O2*", 0.97, 1.09, 0.0, 0.0, USENEWNAMES|O2PRIMEFLAG}, {2, "H", "H2''", " C2*", " C3*", " C1*", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES|NOO2PRIMEFLAG}, {2, "H", " H2'", " C2*", " C3*", " C1*", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES|NOO2PRIMEFLAG}, {1, "H", " H3'", " C3'", " C4'", " C2'", " O3'", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H4'", " C4'", " C5'", " C3'", " O4'", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H3'", " C3*", " C4*", " C2*", " O3*", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H4'", " C4*", " C5*", " C3*", " O4*", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {2, "H", "H5''", " C5'", " C4'", " O5'", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " H5'", " C5'", " C4'", " O5'", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "H5''", " C5*", " C4*", " O5*", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " H5'", " C5*", " C4*", " O5*", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {3, "Hpol", "2HO*", " O2*", " C2*", " C3*", "", 0.84, 0.98, 109.5, 180.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG|ROTATEFLAG}, {1, "H", " H2*", " C2*", " C3*", " C1*", " O2*", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES|XPLORNAME|O2PRIMEFLAG}, {2, "H", "2H2*", " C2*", " C3*", " C1*", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME|NOO2PRIMEFLAG}, {2, "H", "1H2*", " C2*", " C3*", " C1*", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME|NOO2PRIMEFLAG}, {1, "H", " H3*", " C3*", " C4*", " C2*", " O3*", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES|XPLORNAME}, {1, "H", " H4*", " C4*", " C5*", " C3*", " O4*", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2H5*", " C5*", " C4*", " O5*", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1H5*", " C5*", " C4*", " O5*", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {3, "Hpol", " H5T", " O5'", " C5'", " C4'", "", 0.84, 0.98, 109.5, 180.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG|ROTATEFLAG|IFNOPO4}, {3, "Hpol", " H3T", " O3'", " C3'", " C4'", "", 0.84, 0.98, 109.5, 180.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG|ROTATEFLAG|IFNOPO4}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("ribose phosphate backbone", "", args); // phosphate chain (two different naming schemes) } //-------------------------------------------------------------------------- { static const addPlan_args args[] = { //LYS updated 070702 by JJH {3, "Hpol", " HZ3", " NZ", " CE", " CD", "", 0.89, 1.04, 109.5, 60.0, XPLORNAME|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", " HZ2", " NZ", " CE", " CD", "", 0.89, 1.04, 109.5, -60.0, XPLORNAME|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", " HZ1", " NZ", " CE", " CD", "", 0.89, 1.04, 109.5, 180.0, XPLORNAME|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", " HZ3", " NZ", " CE", " CD", "", 0.89, 1.04, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", " HZ2", " NZ", " CE", " CD", "", 0.89, 1.04, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", " HZ1", " NZ", " CE", " CD", "", 0.89, 1.04, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", "3HZ", " NZ", " CE", " CD", "", 0.89, 1.04, 109.5, 60.0, USEOLDNAMES|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", "2HZ", " NZ", " CE", " CD", "", 0.89, 1.04, 109.5, -60.0, USEOLDNAMES|ROTATEONDEMAND|NH3FLAG}, {3, "Hpol", "1HZ", " NZ", " CE", " CD", "", 0.89, 1.04, 109.5, 180.0, USEOLDNAMES|ROTATEONDEMAND|NH3FLAG}, {2, "H", " HE3", " CE", " CD", " NZ", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HE2", " CE", " CD", " NZ", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HD3", " CD", " CG", " CE", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HD2", " CD", " CG", " CE", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HG3", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HG2", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HE", " CE", " CD", " NZ", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HE", " CE", " CD", " NZ", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HD", " CD", " CG", " CE", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HD", " CD", " CG", " CE", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HG", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HG", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("LYS", "", args); } { static const addPlan_args args[] = { //GLY updated 070702 by JJH {2, "H", " HA3", " CA", " N", " C", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HA2", " CA", " N", " C", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HA", " CA", " N", " C", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HA", " CA", " N", " C", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("GLY", "", args); } { static const addPlan_args args[] = { //GLU updated 070702 by JJH {2, "H", " HG3", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HG2", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HG", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HG", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("GLU", "", args); } { static const addPlan_args args[] = { //THR updated 070702 by JJH {3, "H", "HG23", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HG22", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HG21", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "3HG2", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HG2", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HG2", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "Hpol", " HG1", " OG1", " CB", " CA", "", 0.84, 0.98, 109.5, 180.0, UNSUREDROPFLAG|ROTATEFLAG}, {1, "H", " HB", " CB", " CA", " OG1", " CG2", 0.97, 1.09, 0.0, 0.0, 0}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("THR", "", args); } { static const addPlan_args args[] = { //ALA updated 070702 by JJH {3, "H", " HB3", " CB", " CA", " N", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " HB2", " CB", " CA", " N", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " HB1", " CB", " CA", " N", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "3HB", " CB", " CA", " N", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HB", " CB", " CA", " N", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HB", " CB", " CA", " N", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("ALA", "", args); } { static const addPlan_args args[] = { //PHE updated 070702 by JJH {4, "Har", " HZ", " CZ", " CE1", " CE2", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HE2", " CE2", " CZ", " CD2", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HE1", " CE1", " CD1", " CZ", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HD2", " CD2", " CE2", " CG", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HD1", " CD1", " CG", " CE1", "", 0.93, 1.08, 0.0, 0.0, 0}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("PHE", "", args); } { static const addPlan_args args[] = { //ARG updated 070702 by JJH {3, "Hpol", "HH22", " NH2", " CZ", " NE", "", 0.86, 1.02, 120.0, 180.0, XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "HH21", " NH2", " CZ", " NE", "", 0.86, 1.02, 120.0, 0.0, XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "HH12", " NH1", " CZ", " NE", "", 0.86, 1.02, 120.0, 180.0, XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "HH11", " NH1", " CZ", " NE", "", 0.86, 1.02, 120.0, 0.0, XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "HH22", " NH2", " CZ", " NE", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", "HH21", " NH2", " CZ", " NE", "", 0.86, 1.02, 120.0, 0.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", "HH12", " NH1", " CZ", " NE", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", "HH11", " NH1", " CZ", " NE", "", 0.86, 1.02, 120.0, 0.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", "2HH2", " NH2", " CZ", " NE", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|BONDBUMPFLAG}, {3, "Hpol", "1HH2", " NH2", " CZ", " NE", "", 0.86, 1.02, 120.0, 0.0, USEOLDNAMES|BONDBUMPFLAG}, {3, "Hpol", "2HH1", " NH1", " CZ", " NE", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|BONDBUMPFLAG}, {3, "Hpol", "1HH1", " NH1", " CZ", " NE", "", 0.86, 1.02, 120.0, 0.0, USEOLDNAMES|BONDBUMPFLAG}, {4, "Hpol", " HE", " NE", " CD", " CZ", "", 0.86, 1.02, 0.0, 0.0, 0}, {2, "H", " HD3", " CD", " CG", " NE", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HD2", " CD", " CG", " NE", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HG3", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HG2", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HD", " CD", " CG", " NE", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HD", " CD", " CG", " NE", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HG", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HG", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("ARG", "", args); } { static const addPlan_args args[] = { //updated 070703 by JJH {4, "Ha+p", " HE2", " NE2", " CE1", " CD2", "", 0.86, 1.02, 0.0, 0.0, XTRAFLAG|BONDBUMPFLAG}, {4, "Har", " HE1", " CE1", " ND1", " NE2", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HD2", " CD2", " NE2", " CG", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Ha+p", " HD1", " ND1", " CG", " CE1", "", 0.86, 1.02, 0.0, 0.0, XTRAFLAG|BONDBUMPFLAG}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("HIS", "", args); } { static const addPlan_args args[] = { //MET updated 070703 by JJH {3, "H", " HE3", " CE", " SD", " CG", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEFLAG}, {3, "H", " HE2", " CE", " SD", " CG", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEFLAG}, {3, "H", " HE1", " CE", " SD", " CG", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEFLAG}, {2, "H", " HG3", " CG", " CB", " SD", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HG2", " CG", " CB", " SD", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {3, "H", "3HE", " CE", " SD", " CG", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEFLAG}, {3, "H", "2HE", " CE", " SD", " CG", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEFLAG}, {3, "H", "1HE", " CE", " SD", " CG", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEFLAG}, {2, "H", "2HG", " CG", " CB", " SD", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HG", " CG", " CB", " SD", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("MET", "", args); } { static const addPlan_args args[] = { //ASP updated 070703 by JJH {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("ASP", "", args); } { static const addPlan_args args[] = { //SER updated 070703 by JJH reverse handedness of SER HB RMI 070731 {3, "Hpol", " HG", " OG", " CB", " CA", "", 0.84, 0.98, 109.5, 180.0, UNSUREDROPFLAG|ROTATEFLAG}, {2, "H", " HB3", " CB", " CA", " OG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " OG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HB", " CB", " CA", " OG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " OG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("SER", "", args); } { static const addPlan_args args[] = { //ASN updated 070703 by JJH {3, "Hpol", "HD22", " ND2", " CG", " OD1", "", 0.86, 1.02, 120.0, 180.0, XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "HD21", " ND2", " CG", " OD1", "", 0.86, 1.02, 120.0, 0.0, XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "HD22", " ND2", " CG", " OD1", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", "HD21", " ND2", " CG", " OD1", "", 0.86, 1.02, 120.0, 0.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", "2HD2", " ND2", " CG", " OD1", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|BONDBUMPFLAG}, {3, "Hpol", "1HD2", " ND2", " CG", " OD1", "", 0.86, 1.02, 120.0, 0.0, USEOLDNAMES|BONDBUMPFLAG}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("ASN", "", args); } { static const addPlan_args args[] = { //TYR updated 070703 by JJH {3, "Hpol", " HH", " OH", " CZ", " CE1", "", 0.84, 0.98, 109.5, 180.0, UNSUREDROPFLAG|ROTATEFLAG}, {4, "Har", " HE2", " CE2", " CZ", " CD2", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HE1", " CE1", " CD1", " CZ", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HD2", " CD2", " CE2", " CG", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HD1", " CD1", " CG", " CE1", "", 0.93, 1.08, 0.0, 0.0, 0}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("TYR", "", args); } { static const addPlan_args args[] = { //CYS updated 070703 by JJH {3, "Hpol", " HG", " SG", " CB", " CA", "", 1.2, 1.3, 109.5, 180.0,UNSUREDROPFLAG|ROTATEFLAG}, {2, "H", " HB3", " CB", " CA", " SG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " SG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HB", " CB", " CA", " SG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " SG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("CYS", "", args); } { static const addPlan_args args[] = { //GLN updated 070703 by JJH {3, "Hpol", "HE22", " NE2", " CD", " OE1", "", 0.86, 1.02, 120.0, 0.0, XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "HE21", " NE2", " CD", " OE1", "", 0.86, 1.02, 120.0, 180.0, XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "HE22", " NE2", " CD", " OE1", "", 0.86, 1.02, 120.0, 0.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", "HE21", " NE2", " CD", " OE1", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", "2HE2", " NE2", " CD", " OE1", "", 0.86, 1.02, 120.0, 0.0, USEOLDNAMES|BONDBUMPFLAG}, {3, "Hpol", "1HE2", " NE2", " CD", " OE1", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|BONDBUMPFLAG}, {2, "H", " HG3", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HG2", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HG", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HG", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("GLN", "", args); } { static const addPlan_args args[] = { //LEU updated 070703 by JJH {3, "H", "HD23", " CD2", " CG", " CB", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HD22", " CD2", " CG", " CB", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HD21", " CD2", " CG", " CB", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HD13", " CD1", " CG", " CB", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HD12", " CD1", " CG", " CB", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HD11", " CD1", " CG", " CB", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "3HD2", " CD2", " CG", " CB", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HD2", " CD2", " CG", " CB", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HD2", " CD2", " CG", " CB", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3HD1", " CD1", " CG", " CB", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HD1", " CD1", " CG", " CB", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HD1", " CD1", " CG", " CB", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {1, "H", " HG", " CG", " CB", " CD1", " CD2", 0.97, 1.09, 0.0, 0.0, 0}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("LEU", "", args); } { static const addPlan_args args[] = { //PRO updated 070703 by JJH {2, "H", " HD3", " CD", " CG", " N", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HD2", " CD", " CG", " N", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HG3", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HG2", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HD", " CD", " CG", " N", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HD", " CD", " CG", " N", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HG", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HG", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("PRO", "", args); } { static const addPlan_args args[] = { //VAL updated 070703 by JJH {3, "H", "HG23", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HG22", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HG21", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HG13", " CG1", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HG12", " CG1", " CB", " CA", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HG11", " CG1", " CB", " CA", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "3HG2", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HG2", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HG2", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3HG1", " CG1", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HG1", " CG1", " CB", " CA", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HG1", " CG1", " CB", " CA", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {1, "H", " HB", " CB", " CA", " CG1", " CG2", 0.97, 1.09, 0.0, 0.0, 0}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("VAL", "", args); } { static const addPlan_args args[] = { //ILE updated 070703 by JJH {3, "H", "HD13", " CD1", " CG1", " CB", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HD12", " CD1", " CG1", " CB", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HD11", " CD1", " CG1", " CB", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HG23", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HG22", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HG21", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {2, "H", "HG13", " CG1", " CB", " CD1", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", "HG12", " CG1", " CB", " CD1", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {3, "H", "3HD1", " CD1", " CG1", " CB", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HD1", " CD1", " CG1", " CB", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HD1", " CD1", " CG1", " CB", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3HG2", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HG2", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HG2", " CG2", " CB", " CA", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {2, "H", "2HG1", " CG1", " CB", " CD1", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HG1", " CG1", " CB", " CD1", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {1, "H", " HB", " CB", " CA", " CG1", " CG2", 0.97, 1.09, 0.0, 0.0, 0}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("ILE", "", args); } { static const addPlan_args args[] = { //TRP updated 070703 by JJH {4, "Har", " HH2", " CH2", " CZ3", " CZ2", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HZ3", " CZ3", " CE3", " CH2", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HZ2", " CZ2", " CH2", " CE2", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " HE3", " CE3", " CD2", " CZ3", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Ha+p", " HE1", " NE1", " CE2", " CD1", "", 0.86, 1.02, 0.0, 0.0, 0}, {4, "Har", " HD1", " CD1", " NE1", " CG", "", 0.93, 1.08, 0.0, 0.0, 0}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("TRP", "", args); } //-------------------------------------------------------------------------- { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " H5", " C5", " C4", " C6", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Ha+p"," H3", " N3", " C4", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH(" U", "", args); } #ifdef LEFT_JUSTIFY_NUC_RES_OK { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " H5", " C5", " C4", " C6", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Ha+p"," H3", " N3", " C4", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("U", "", args); } #endif { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " H5", " C5", " C4", " C6", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Ha+p"," H3", " N3", " C4", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("URA", "", args); } //-------------------------------------------------------------------------- // note C5M is an alternative name for C5A --- C7 is the remediated name { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "H", "3H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {7, "H", " H53", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H52", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H51", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {3, "H", "3H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {7, "H", " H53", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H52", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H51", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {3, "H", " H73", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H73", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H73", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {4, "Ha+p", " H3", " N3", " C4", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES|XPLORNAME}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH(" T", "", args); } #ifdef LEFT_JUSTIFY_NUC_RES_OK { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "H", "3H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {7, "H", " H53", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H52", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H51", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {3, "H", "3H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {7, "H", " H53", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H52", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H51", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {3, "H", " H73", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H73", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H73", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {4, "Ha+p", " H3", " N3", " C4", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES|XPLORNAME}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("T", "", args); } #endif { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "H", "3H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {7, "H", " H53", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H52", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H51", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {3, "H", "3H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {7, "H", " H53", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H52", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H51", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {3, "H", " H73", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H73", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H73", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {4, "Ha+p", " H3", " N3", " C4", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES|XPLORNAME}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("THY", "", args); } //-------------------------------------------------------------------------- { static const addPlan_args args[] = { {4, "Har", " H2", " C2", " N1", " N3", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "Hpol", "2H6", " N6", " C6", " C5", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H6", " N6", " C6", " C5", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H62", " N6", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H61", " N6", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H62", " N6", " C6", " C5", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H61", " N6", " C6", " C5", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {4, "Har", " H8", " C8", " N7", " N9", "", 0.93, 1.08, 0.0, 0.0, 0}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH(" A", "", args); } #ifdef LEFT_JUSTIFY_NUC_RES_OK { static const addPlan_args args[] = { {4, "Har", " H2", " C2", " N1", " N3", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "Hpol", "2H6", " N6", " C6", " C5", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H6", " N6", " C6", " C5", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H62", " N6", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H61", " N6", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H62", " N6", " C6", " C5", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H61", " N6", " C6", " C5", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {4, "Har", " H8", " C8", " N7", " N9", "", 0.93, 1.08, 0.0, 0.0, 0}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("A", "", args); } #endif { static const addPlan_args args[] = { {3, "Hpol", " H62", " N6", " C6", " C5", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H61", " N6", " C6", " C5", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {4, "Har", " H2", " C2", " N1", " N3", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "Hpol", "2H6", " N6", " C6", " C5", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H6", " N6", " C6", " C5", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H62", " N6", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H61", " N6", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {4, "Har", " H8", " C8", " N7", " N9", "", 0.93, 1.08, 0.0, 0.0, 0}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("ADE", "", args); } //-------------------------------------------------------------------------- { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " H5", " C5", " C4", " C6", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "Hpol", "2H4", " N4", " C4", " N3", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H4", " N4", " C4", " N3", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H42", " N4", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H41", " N4", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H42", " N4", " C4", " N3", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H41", " N4", " C4", " N3", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH(" C", "", args); } #ifdef LEFT_JUSTIFY_NUC_RES_OK { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " H5", " C5", " C4", " C6", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "Hpol", "2H4", " N4", " C4", " N3", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H4", " N4", " C4", " N3", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H42", " N4", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H41", " N4", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H42", " N4", " C4", " N3", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H41", " N4", " C4", " N3", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("C", "", args); } #endif { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " H5", " C5", " C4", " C6", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "Hpol", "2H4", " N4", " C4", " N3", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H4", " N4", " C4", " N3", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H42", " N4", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H41", " N4", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H42", " N4", " C4", " N3", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H41", " N4", " C4", " N3", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("CYT", "", args); } //-------------------------------------------------------------------------- { static const addPlan_args args[] = { {3, "Hpol", "2H2", " N2", " C2", " N1", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H2", " N2", " C2", " N1", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H22", " N2", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H21", " N2", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H22", " N2", " C2", " N1", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H21", " N2", " C2", " N1", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {4, "Ha+p", " H1", " N1", " C6", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {4, "Har", " H8", " C8", " N7", " N9", "", 0.93, 1.08, 0.0, 0.0, 0}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH(" G", "", args); } #ifdef LEFT_JUSTIFY_NUC_RES_OK { static const addPlan_args args[] = { {3, "Hpol", "2H2", " N2", " C2", " N1", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H2", " N2", " C2", " N1", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H22", " N2", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H21", " N2", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H22", " N2", " C2", " N1", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H21", " N2", " C2", " N1", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {4, "Ha+p", " H1", " N1", " C6", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {4, "Har", " H8", " C8", " N7", " N9", "", 0.93, 1.08, 0.0, 0.0, 0}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("G", "", args); } #endif { static const addPlan_args args[] = { {3, "Hpol", "2H2", " N2", " C2", " N1", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H2", " N2", " C2", " N1", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H22", " N2", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H21", " N2", " C2", " N1", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {4, "Ha+p", " H1", " N1", " C6", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {4, "Har", " H8", " C8", " N7", " N9", "", 0.93, 1.08, 0.0, 0.0, 0}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("GUA", "", args); } //-------------------------------------------------------------------------- { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "H", "3H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5M", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {7, "H", " H53", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H52", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H51", " C5M", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {3, "H", "3H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5A", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H5A", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {7, "H", " H53", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H52", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {7, "H", " H51", " C5A", "", "", "", 0.97, 1.09, 0.0, 0.0, ROTATEONDEMAND}, {3, "H", " H73", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C5M", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H73", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C5A", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H73", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H72", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H71", " C7", " C5", " C4", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {4, "Ha+p", " H3", " N3", " C4", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH(" DT", "", args); } { static const addPlan_args args[] = { {4, "Har", " H2", " C2", " N1", " N3", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "Hpol", "2H6", " N6", " C6", " C5", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H6", " N6", " C6", " C5", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H62", " N6", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H61", " N6", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H62", " N6", " C6", " C5", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H61", " N6", " C6", " C5", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {4, "Har", " H8", " C8", " N7", " N9", "", 0.93, 1.08, 0.0, 0.0, 0}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH(" DA", "", args); } { static const addPlan_args args[] = { {4, "Har", " H6", " C6", " C5", " N1", "", 0.93, 1.08, 0.0, 0.0, 0}, {4, "Har", " H5", " C5", " C4", " C6", "", 0.93, 1.08, 0.0, 0.0, 0}, {3, "Hpol", "2H4", " N4", " C4", " N3", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H4", " N4", " C4", " N3", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H42", " N4", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H41", " N4", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H42", " N4", " C4", " N3", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H41", " N4", " C4", " N3", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N1", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH(" DC", "", args); } { static const addPlan_args args[] = { {3, "Hpol", "2H2", " N2", " C2", " N1", "", 0.86, 1.02,-120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", "1H2", " N2", " C2", " N1", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|XPLORNAME|BONDBUMPFLAG}, {7, "Hpol", " H22", " N2", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {7, "Hpol", " H21", " N2", "", "", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {3, "Hpol", " H22", " N2", " C2", " N1", "", 0.86, 1.02,-120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " H21", " N2", " C2", " N1", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {4, "Ha+p", " H1", " N1", " C6", " C2", "", 0.86, 1.02, 0.0, 0.0, BONDBUMPFLAG}, {4, "Har", " H8", " C8", " N7", " N9", "", 0.93, 1.08, 0.0, 0.0, 0}, {1, "H", " H1*", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, XPLORNAME}, {1, "H", " H1'", " C1*", " O4*", " C2*", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {1, "H", " H1'", " C1'", " O4'", " C2'", " N9", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH(" DG", "", args); } //-------------------------------------------------------------------------- { static const addPlan_args args[] = { {3, "H", "3HB2", " CB2", " CA", " N", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HB2", " CB2", " CA", " N", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HB2", " CB2", " CA", " N", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3HB1", " CB1", " CA", " N", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HB1", " CB1", " CA", " N", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HB1", " CB1", " CA", " N", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "HB23", " CB2", " CA", " N", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HB22", " CB2", " CA", " N", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HB21", " CB2", " CA", " N", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HB13", " CB1", " CA", " N", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HB12", " CB1", " CA", " N", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HB11", " CB1", " CA", " N", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("AIB", "", args); } { static const addPlan_args args[] = { // {3, "H", "3HG", " CG", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, ROTATEONDEMAND}, //check old name. {3, "H", " HE2", " CG", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HG", " CG", " CB", " CA", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HG", " CG", " CB", " CA", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {3, "H", " HE2", " CG", " CB", " CA", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " HG2", " CG", " CB", " CA", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " HG1", " CG", " CB", " CA", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB1", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("ABU", "", args); } { static const addPlan_args args[] = { // {3, "H", "3HH3", " CH3", " C", " O", "", 0.97, 1.09, 109.5, 0.0, ROTATEONDEMAND}, // {3, "H", "2HH3", " CH3", " C", " O", "", 0.97, 1.09, 109.5,-120.0, ROTATEONDEMAND}, // {3, "H", "1HH3", " CH3", " C", " O", "", 0.97, 1.09, 109.5, 120.0, ROTATEONDEMAND}, {3, "H", "3H", " CH3", " C", " O", "", 0.97, 1.09, 109.5, 0.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H", " CH3", " C", " O", "", 0.97, 1.09, 109.5,-120.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H", " CH3", " C", " O", "", 0.97, 1.09, 109.5, 120.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", " H3", " CH3", " C", " O", "", 0.97, 1.09, 109.5, 0.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H2", " CH3", " C", " O", "", 0.97, 1.09, 109.5,-120.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H1", " CH3", " C", " O", "", 0.97, 1.09, 109.5, 120.0, USENEWNAMES|ROTATEONDEMAND}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("ACE", "", args); } { static const addPlan_args args[] = { {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB1", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("ASX", "", args); } { static const addPlan_args args[] = { {2, "H", "2HG", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HG", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", " HG2", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HG1", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB1", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("GLX", "", args); } { static const addPlan_args args[] = { {3, "H", "3HE", " CE", "SED", " CG", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HE", " CE", "SED", " CG", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HE", " CE", "SED", " CG", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {2, "H", "2HG", " CG", " CB", "SED", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HG", " CG", " CB", "SED", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {3, "H", " HE3", " CE", "SED", " CG", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " HE2", " CE", "SED", " CG", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " HE1", " CE", "SED", " CG", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " HE3", " CE", "SE", " CG", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " HE2", " CE", "SE", " CG", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " HE1", " CE", "SE", " CG", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {2, "H", " HG3", " CG", " CB", "SED", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HG2", " CG", " CB", "SED", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HG3", " CG", " CB", "SE", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HG2", " CG", " CB", "SE", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("MSE", "", args); } { static const addPlan_args args[] = { {2, "H", "2HG", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HG", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HB", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HB", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", " HG3", " CG", " CB", " CD", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HG2", " CG", " CB", " CD", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", " HB3", " CB", " CA", " CG", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", " HB2", " CB", " CA", " CG", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("PCA", "", args); } { static const addPlan_args args[] = { {3, "Hpol", " H2", " N", "- C", "- O", "", 0.86, 1.02, 120.0, 0.0, XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", " HN1", " N", "- C", "- O", "", 0.86, 1.02, 120.0, 180.0, XPLORNAME|BONDBUMPFLAG}, {3, "Hpol", " H2", " N", "- C", "- O", "", 0.86, 1.02, 120.0, 0.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", " HN1", " N", "- C", "- O", "", 0.86, 1.02, 120.0, 180.0, USENEWNAMES|BONDBUMPFLAG}, {3, "Hpol", "2HN", " N", "- C", "- O", "", 0.86, 1.02, 120.0, 0.0, USEOLDNAMES|BONDBUMPFLAG}, {3, "Hpol", "1HN", " N", "- C", "- O", "", 0.86, 1.02, 120.0, 180.0, USEOLDNAMES|BONDBUMPFLAG}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("NH2", "", args); } { static const addPlan_args args[] = { // {3, "H", "3HH3", " CH3", " N", "- C", "", 0.97, 1.09, 109.5, 60.0, ROTATEONDEMAND}, // {3, "H", "2HH3", " CH3", " N", "- C", "", 0.97, 1.09, 109.5, -60.0, ROTATEONDEMAND}, // {3, "H", "1HH3", " CH3", " N", "- C", "", 0.97, 1.09, 109.5, 180.0, ROTATEONDEMAND}, // {4, "Hpol", " H", " N", " CH3", "- C", "", 0.86, 1.02, 0.0, 0.02,0}, {3, "H", "3H", " CH3", " N", "- C", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2H", " CH3", " N", "- C", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1H", " CH3", " N", "- C", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {4, "Hpol", "2HN", " N", " CH3", "- C", "", 0.86, 1.02, 0.0, 0.02,USEOLDNAMES|XPLORNAME}, //?? {4, "Hpol", "1HN", " N", " CH3", "- C", "", 0.86, 1.02, 0.0, 0.02,USEOLDNAMES|XPLORNAME}, {3, "H", " H3", " CH3", " N", "- C", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H2", " CH3", " N", "- C", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", " H1", " CH3", " N", "- C", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {4, "Hpol", " HN2", " N", " CH3", "- C", "", 0.86, 1.02, 0.0, 0.02, USENEWNAMES}, //?? {4, "Hpol", " HN1", " N", " CH3", "- C", "", 0.86, 1.02, 0.0, 0.02, USEOLDNAMES|XPLORNAME}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("NME", "", args); } { static const addPlan_args args[] = { // {4, "H", " H", " C", " O", "+ N", "", 0.97, 1.09, 0.0, 0.0, 0}, {4, "H", "2H", " C", " O", "+ N", "", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES|XPLORNAME}, {4, "H", "1H", " C", " O", "+ N", "", 0.97, 1.09, 0.0, 0.0, USEOLDNAMES|XPLORNAME}, {4, "H", " H2", " C", " O", "+ N", "", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {4, "H", " H1", " C", " O", "+ N", "", 0.97, 1.09, 0.0, 0.0, USENEWNAMES}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("FOR", "", args); } { static const addPlan_args args[] = { {2, "H", "2HAD", " CAD", " C3D", " CBD", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HAD", " CAD", " C3D", " CBD", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HBD", " CBD", " CAD", " CGD", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HBD", " CBD", " CAD", " CGD", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HAA", " CAA", " C2A", " CBA", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HAA", " CAA", " C2A", " CBA", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "2HBA", " CBA", " CAA", " CGA", "", 0.97, 1.09,-126.5, 0.0, USEOLDNAMES|XPLORNAME}, {2, "H", "1HBA", " CBA", " CAA", " CGA", "", 0.97, 1.09, 126.5, 0.0, USEOLDNAMES|XPLORNAME}, {3, "H", "2HBC", " CBC", " CAC", " C3C", "", 0.97, 1.09, 120.0, 0.0, USEOLDNAMES|XPLORNAME}, {3, "H", "1HBC", " CBC", " CAC", " C3C", "", 0.97, 1.09, 120.0, 180.0, USEOLDNAMES|XPLORNAME}, {4, "H", " HAC", " CAC", " CBC", " C3C", "", 0.97, 1.09, 0.0, 0.0, 0}, {3, "H", "2HBB", " CBB", " CAB", " C3B", "", 0.97, 1.09, 120.0, 0.0, USEOLDNAMES|XPLORNAME}, {3, "H", "1HBB", " CBB", " CAB", " C3B", "", 0.97, 1.09, 120.0, 180.0, USEOLDNAMES|XPLORNAME}, {4, "H", " HAB", " CAB", " CBB", " C3B", "", 0.97, 1.09, 0.0, 0.0, 0}, {3, "H", "3HMD", " CMD", " C2D", " C1D", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HMD", " CMD", " C2D", " C1D", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HMD", " CMD", " C2D", " C1D", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3HMC", " CMC", " C2C", " C1C", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HMC", " CMC", " C2C", " C1C", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HMC", " CMC", " C2C", " C1C", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3HMB", " CMB", " C2B", " C1B", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HMB", " CMB", " C2B", " C1B", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HMB", " CMB", " C2B", " C1B", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "3HMA", " CMA", " C3A", " C4A", "", 0.97, 1.09, 109.5, -60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "2HMA", " CMA", " C3A", " C4A", "", 0.97, 1.09, 109.5, 60.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {3, "H", "1HMA", " CMA", " C3A", " C4A", "", 0.97, 1.09, 109.5, 180.0, USEOLDNAMES|XPLORNAME|ROTATEONDEMAND}, {4, "Har", " HHD", " CHD", " C1D", " C4C", "", 0.93, 1.08, 0.0, 0.0, USENEWNAMES}, {4, "Har", " HHC", " CHC", " C1C", " C4B", "", 0.93, 1.08, 0.0, 0.0, USENEWNAMES}, {4, "Har", " HHB", " CHB", " C1B", " C4A", "", 0.93, 1.08, 0.0, 0.0, USENEWNAMES}, {4, "Har", " HHA", " CHA", " C1A", " C4D", "", 0.93, 1.08, 0.0, 0.0, USENEWNAMES}, {2, "H", "HAD2", " CAD", " C3D", " CBD", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "HAD1", " CAD", " C3D", " CBD", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", "HBD2", " CBD", " CAD", " CGD", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "HBD1", " CBD", " CAD", " CGD", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", "HAA2", " CAA", " C2A", " CBA", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "HAA1", " CAA", " C2A", " CBA", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {2, "H", "HBA2", " CBA", " CAA", " CGA", "", 0.97, 1.09,-126.5, 0.0, USENEWNAMES}, {2, "H", "HBA1", " CBA", " CAA", " CGA", "", 0.97, 1.09, 126.5, 0.0, USENEWNAMES}, {3, "H", "HBC2", " CBC", " CAC", " C3C", "", 0.97, 1.09, 120.0, 0.0, USENEWNAMES}, {3, "H", "HBC1", " CBC", " CAC", " C3C", "", 0.97, 1.09, 120.0, 180.0, USENEWNAMES}, {3, "H", "HBB2", " CBB", " CAB", " C3B", "", 0.97, 1.09, 120.0, 0.0, USENEWNAMES}, {3, "H", "HBB1", " CBB", " CAB", " C3B", "", 0.97, 1.09, 120.0, 180.0, USENEWNAMES}, {3, "H", "HMD3", " CMD", " C2D", " C1D", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMD2", " CMD", " C2D", " C1D", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMD1", " CMD", " C2D", " C1D", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMC3", " CMC", " C2C", " C1C", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMC2", " CMC", " C2C", " C1C", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMC1", " CMC", " C2C", " C1C", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMB3", " CMB", " C2B", " C1B", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMB2", " CMB", " C2B", " C1B", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMB1", " CMB", " C2B", " C1B", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMA3", " CMA", " C3A", " C4A", "", 0.97, 1.09, 109.5, -60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMA2", " CMA", " C3A", " C4A", "", 0.97, 1.09, 109.5, 60.0, USENEWNAMES|ROTATEONDEMAND}, {3, "H", "HMA1", " CMA", " C3A", " C4A", "", 0.97, 1.09, 109.5, 180.0, USENEWNAMES|ROTATEONDEMAND}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("HEM", "", args); } //-------------------------------------------------------------------------- { static const addPlan_args args[] = { {7, "Hpol", " H2", " OD2", "", "", "", 0.84, 0.95, 0.0, 0.0, USENEWNAMES|UNSUREDROPFLAG}, {7, "Hpol", " H1", " OD2", "", "", "", 0.84, 0.95, 0.0, 0.0, USENEWNAMES|UNSUREDROPFLAG}, {7, "Hpol", " H2", " OH2", "", "", "", 0.84, 0.95, 0.0, 0.0, USENEWNAMES|UNSUREDROPFLAG}, {7, "Hpol", " H1", " OH2", "", "", "", 0.84, 0.95, 0.0, 0.0, USENEWNAMES|UNSUREDROPFLAG}, {7, "Hpol", " H2", " OW", "", "", "", 0.84, 0.95, 0.0, 0.0, USENEWNAMES|UNSUREDROPFLAG}, {7, "Hpol", " H1", " OW", "", "", "", 0.84, 0.95, 0.0, 0.0, USENEWNAMES|UNSUREDROPFLAG}, {7, "Hpol", " H2", " O", "", "", "", 0.84, 0.95, 0.0, 0.0, USENEWNAMES|UNSUREDROPFLAG}, {7, "Hpol", " H1", " O", "", "", "", 0.84, 0.95, 0.0, 0.0, USENEWNAMES|UNSUREDROPFLAG}, // alternative naming of hydrogens {7, "Hpol", "2H", " OD2", "", "", "", 0.84, 0.95, 0.0, 0.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG}, {7, "Hpol", "1H", " OD2", "", "", "", 0.84, 0.95, 0.0, 0.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG}, {7, "Hpol", "2H", " OH2", "", "", "", 0.84, 0.95, 0.0, 0.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG}, {7, "Hpol", "1H", " OH2", "", "", "", 0.84, 0.95, 0.0, 0.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG}, {7, "Hpol", "2H", " OW", "", "", "", 0.84, 0.95, 0.0, 0.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG}, {7, "Hpol", "1H", " OW", "", "", "", 0.84, 0.95, 0.0, 0.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG}, {7, "Hpol", "2H", " O", "", "", "", 0.84, 0.95, 0.0, 0.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG}, {7, "Hpol", "1H", " O", "", "", "", 0.84, 0.95, 0.0, 0.0, USEOLDNAMES|XPLORNAME|UNSUREDROPFLAG}, {0,0,0,0,0,0,0,0,0,0,0,0} }; insertStdResH("HOH", "", args); } } // initialize xtra info about the standard residues StdResXtraInfo::StdResXtraInfo() { struct raw_info_t { const char* resName; const char* atomName; int flag; }; static const raw_info_t raw_info[] = { {"GLY","AminoAcid", 1}, {"ALA","AminoAcid", 1}, {"VAL","AminoAcid", 1}, {"PHE","AminoAcid", 1}, {"PRO","AminoAcid", 1}, {"MET","AminoAcid", 1}, {"ILE","AminoAcid", 1}, {"LEU","AminoAcid", 1}, {"ASP","AminoAcid", 1}, {"GLU","AminoAcid", 1}, {"LYS","AminoAcid", 1}, {"ARG","AminoAcid", 1}, {"SER","AminoAcid", 1}, {"THR","AminoAcid", 1}, {"TYR","AminoAcid", 1}, {"HIS","AminoAcid", 1}, {"CYS","AminoAcid", 1}, {"ASN","AminoAcid", 1}, {"GLN","AminoAcid", 1}, {"TRP","AminoAcid", 1}, {"ASX","AminoAcid", 1}, {"GLX","AminoAcid", 1}, {"ABU","AminoAcid", 1}, {"AIB","AminoAcid", 1}, {"ABU","AminoAcid", 1}, {"MSE","AminoAcid", 1}, {"PCA","AminoAcid", 1}, {" U","NucleicAcid", 1}, #ifdef LEFT_JUSTIFY_NUC_RES_OK {"U", "NucleicAcid", 1}, #endif {"URA","NucleicAcid", 1}, {" T","NucleicAcid", 1}, #ifdef LEFT_JUSTIFY_NUC_RES_OK {"T", "NucleicAcid", 1}, #endif {"THY","NucleicAcid", 1}, {" A","NucleicAcid", 1}, #ifdef LEFT_JUSTIFY_NUC_RES_OK {"A", "NucleicAcid", 1}, #endif {"ADE","NucleicAcid", 1}, {" C","NucleicAcid", 1}, #ifdef LEFT_JUSTIFY_NUC_RES_OK {"C", "NucleicAcid", 1}, #endif {"CYT","NucleicAcid", 1}, {" G","NucleicAcid", 1}, #ifdef LEFT_JUSTIFY_NUC_RES_OK {"G", "NucleicAcid", 1}, #endif {"GUA","NucleicAcid", 1}, // {"CTP","NucleicAcid", 1}, // {"CDP","NucleicAcid", 1}, // {"CMP","NucleicAcid", 1}, // {"GDP","NucleicAcid", 1}, // {"GMP","NucleicAcid", 1}, // {"ATP","NucleicAcid", 1}, // {"ADP","NucleicAcid", 1}, // {"AMP","NucleicAcid", 1}, // {"TTP","NucleicAcid", 1}, // {"TDP","NucleicAcid", 1}, // {"TMP","NucleicAcid", 1}, // {"UTP","NucleicAcid", 1}, // {"UDP","NucleicAcid", 1}, // {"UMP","NucleicAcid", 1}, // {"GSP","NucleicAcid", 1}, {" DA","NucleicAcid", 1}, {" DT","NucleicAcid", 1}, {" DC","NucleicAcid", 1}, {" DG","NucleicAcid", 1}, // (reduced VDW radii indicated for C=O carbon atoms // in-addition to AminoAcid mainchain COs {"ASP", " CG", ISACOFLAG}, {"ASN", " CG", ISACOFLAG}, {"ASX", " CG", ISACOFLAG}, {"GLU", " CD", ISACOFLAG}, {"GLN", " CD", ISACOFLAG}, {"GLX", " CD", ISACOFLAG}, // (setting the HBACCEPTORFLAG & AROMATICFLAG for certain carbons & nitrogens // HB status of HIS may depend on the protonation state {"HIS", " ND1",HBACCEPTORFLAG|AROMATICFLAG}, {"HIS", " NE2",HBACCEPTORFLAG|AROMATICFLAG}, {" A", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {" A", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {" A", " N7", HBACCEPTORFLAG|AROMATICFLAG}, {" C", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {" G", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {" G", " N7", HBACCEPTORFLAG|AROMATICFLAG}, #ifdef LEFT_JUSTIFY_NUC_RES_OK {"A", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {"A", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {"A", " N7", HBACCEPTORFLAG|AROMATICFLAG}, {"C", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {"G", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {"G", " N7", HBACCEPTORFLAG|AROMATICFLAG}, #endif {"ADE", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {"ADE", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {"ADE", " N7", HBACCEPTORFLAG|AROMATICFLAG}, {"CYT", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {"GUA", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {"GUA", " N7", HBACCEPTORFLAG|AROMATICFLAG}, // new DNA names rmi070719 {" DA", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {" DA", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {" DA", " N7", HBACCEPTORFLAG|AROMATICFLAG}, {" DC", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {" DG", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {" DG", " N7", HBACCEPTORFLAG|AROMATICFLAG}, // other HEM atom atributes lower down in file {"HEM", " N A", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " N B", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " N C", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " N D", HBACCEPTORFLAG|AROMATICFLAG}, // always assumed to be charged... {"AminoAcid", " NT", POSCHARGEFLAG}, {"AminoAcid", "1H" , POSCHARGEFLAG}, {"AminoAcid", " H1" , POSCHARGEFLAG}, {"AminoAcid", "2H" , POSCHARGEFLAG}, {"AminoAcid", " H2" , POSCHARGEFLAG}, {"AminoAcid", "3H" , POSCHARGEFLAG}, {"AminoAcid", " H3" , POSCHARGEFLAG}, {"AminoAcid", " HT1", POSCHARGEFLAG}, {"AminoAcid", " HT2", POSCHARGEFLAG}, {"AminoAcid", " HT3", POSCHARGEFLAG}, {"AminoAcid", "1D" , POSCHARGEFLAG}, {"AminoAcid", " D1" , POSCHARGEFLAG}, {"AminoAcid", "2D" , POSCHARGEFLAG}, {"AminoAcid", " D2" , POSCHARGEFLAG}, {"AminoAcid", "3D" , POSCHARGEFLAG}, {"AminoAcid", " D3" , POSCHARGEFLAG}, {"AminoAcid", " DT1", POSCHARGEFLAG}, {"AminoAcid", " DT2", POSCHARGEFLAG}, {"AminoAcid", " DT3", POSCHARGEFLAG}, {"AminoAcid", " OXT", NEGCHARGEFLAG}, {"AminoAcid", "1OXT", NEGCHARGEFLAG}, {"AminoAcid", "2OXT", NEGCHARGEFLAG}, {"NucleicAcid", " P" , NEGCHARGEFLAG}, {"NucleicAcid", " O1P", NEGCHARGEFLAG}, {"NucleicAcid", " OP1", NEGCHARGEFLAG}, {"NucleicAcid", " O2P", NEGCHARGEFLAG}, {"NucleicAcid", " OP2", NEGCHARGEFLAG}, {"NucleicAcid", " PA" , NEGCHARGEFLAG}, {"NucleicAcid", " PB" , NEGCHARGEFLAG}, {"NucleicAcid", " PG" , NEGCHARGEFLAG}, {"NucleicAcid", " O1A", NEGCHARGEFLAG}, {"NucleicAcid", " O2A", NEGCHARGEFLAG}, {"NucleicAcid", " O3A", NEGCHARGEFLAG}, {"NucleicAcid", " O1B", NEGCHARGEFLAG}, {"NucleicAcid", " O2B", NEGCHARGEFLAG}, {"NucleicAcid", " O3B", NEGCHARGEFLAG}, {"NucleicAcid", " O1G", NEGCHARGEFLAG}, {"NucleicAcid", " O2G", NEGCHARGEFLAG}, {"NucleicAcid", " O3G", NEGCHARGEFLAG}, {"NucleicAcid", " S1G", NEGCHARGEFLAG}, {"ASP","ChargedResidue", 1}, {"GLU","ChargedResidue", 1}, {"LYS","ChargedResidue", 1}, {"ARG","ChargedResidue", 1}, {"HEM","ChargedResidue", 1}, {"ASP", " OD1", NEGCHARGEFLAG}, {"ASP", " OD2", NEGCHARGEFLAG}, {"GLU", " OE1", NEGCHARGEFLAG}, {"GLU", " OE2", NEGCHARGEFLAG}, {"LYS", " NZ" , POSCHARGEFLAG}, {"LYS", "1HZ" , POSCHARGEFLAG}, {"LYS", "2HZ" , POSCHARGEFLAG}, {"LYS", "3HZ" , POSCHARGEFLAG}, {"LYS", " HZ1", POSCHARGEFLAG}, {"LYS", " HZ2", POSCHARGEFLAG}, {"LYS", " HZ3", POSCHARGEFLAG}, {"LYS", "1DZ" , POSCHARGEFLAG}, {"LYS", "2DZ" , POSCHARGEFLAG}, {"LYS", "3DZ" , POSCHARGEFLAG}, {"LYS", " DZ1", POSCHARGEFLAG}, {"LYS", " DZ2", POSCHARGEFLAG}, {"LYS", " DZ3", POSCHARGEFLAG}, {"ARG", " NE" , POSCHARGEFLAG}, {"ARG", " NH1", POSCHARGEFLAG}, {"ARG", " NH2", POSCHARGEFLAG}, {"ARG", " HE" , POSCHARGEFLAG}, {"ARG", "1HH1", POSCHARGEFLAG}, {"ARG", "2HH1", POSCHARGEFLAG}, {"ARG", "1HH2", POSCHARGEFLAG}, {"ARG", "2HH2", POSCHARGEFLAG}, {"ARG", "HH11", POSCHARGEFLAG}, {"ARG", "HH12", POSCHARGEFLAG}, {"ARG", "HH21", POSCHARGEFLAG}, {"ARG", "HH22", POSCHARGEFLAG}, {"ARG", "1DH1", POSCHARGEFLAG}, {"ARG", "2DH1", POSCHARGEFLAG}, {"ARG", "1DH2", POSCHARGEFLAG}, {"ARG", "2DH2", POSCHARGEFLAG}, {"ARG", "DH11", POSCHARGEFLAG}, {"ARG", "DH12", POSCHARGEFLAG}, {"ARG", "DH21", POSCHARGEFLAG}, {"ARG", "DH22", POSCHARGEFLAG}, {"HEM", " O1A", NEGCHARGEFLAG}, {"HEM", " O2A", NEGCHARGEFLAG}, {"HEM", " O1D", NEGCHARGEFLAG}, {"HEM", " O2D", NEGCHARGEFLAG}, #ifdef AROMATICS_ACCEPT_HBONDS // ----------------------------------------------------------- // here we treat the aromatic Pi-bonds as hydrogen bond acceptors // ----------------------------------------------------------- {"HEM", " C1A", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C2A", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C3A", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C4A", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C1B", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C2B", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C3B", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C4B", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C1C", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C2C", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C3C", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C4C", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C1D", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C2D", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C3D", HBACCEPTORFLAG|AROMATICFLAG}, {"HEM", " C4D", HBACCEPTORFLAG|AROMATICFLAG}, {"PHE", " CZ", HBACCEPTORFLAG|AROMATICFLAG}, {"PHE", " CE2", HBACCEPTORFLAG|AROMATICFLAG}, {"PHE", " CE1", HBACCEPTORFLAG|AROMATICFLAG}, {"PHE", " CD2", HBACCEPTORFLAG|AROMATICFLAG}, {"PHE", " CD1", HBACCEPTORFLAG|AROMATICFLAG}, {"PHE", " CG", HBACCEPTORFLAG|AROMATICFLAG}, {"TYR", " CZ", HBACCEPTORFLAG|AROMATICFLAG}, {"TYR", " CE2", HBACCEPTORFLAG|AROMATICFLAG}, {"TYR", " CE1", HBACCEPTORFLAG|AROMATICFLAG}, {"TYR", " CD2", HBACCEPTORFLAG|AROMATICFLAG}, {"TYR", " CD1", HBACCEPTORFLAG|AROMATICFLAG}, {"TYR", " CG", HBACCEPTORFLAG|AROMATICFLAG}, //{"HIS", " CD2", HBACCEPTORFLAG|AROMATICFLAG}, //{"HIS", " CE1", HBACCEPTORFLAG|AROMATICFLAG}, //{"HIS", " CG", HBACCEPTORFLAG|AROMATICFLAG}, {"HIS", " CD2", 0}, {"HIS", " CE1", 0}, {"HIS", " CG", 0}, {"TRP", " CH2", HBACCEPTORFLAG|AROMATICFLAG}, {"TRP", " CZ3", HBACCEPTORFLAG|AROMATICFLAG}, {"TRP", " CZ2", HBACCEPTORFLAG|AROMATICFLAG}, {"TRP", " CE3", HBACCEPTORFLAG|AROMATICFLAG}, {"TRP", " CE2", HBACCEPTORFLAG|AROMATICFLAG}, {"TRP", " NE1", HBACCEPTORFLAG|AROMATICFLAG}, {"TRP", " CD2", HBACCEPTORFLAG|AROMATICFLAG}, {"TRP", " CD1", HBACCEPTORFLAG|AROMATICFLAG}, {"TRP", " CG", HBACCEPTORFLAG|AROMATICFLAG}, // ----------------------------------------------------------- // pick up the parts of the bases not included above // *** warning *** the bases below are missing the atoms // which are listed above (atoms not duplicated // ----------------------------------------------------------- {" A", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {" A", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {" A", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {" A", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {" A", " C8", HBACCEPTORFLAG|AROMATICFLAG}, {" A", " N9", HBACCEPTORFLAG|AROMATICFLAG}, {" C", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {" C", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {" C", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {" C", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {" C", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {" G", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {" G", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {" G", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {" G", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {" G", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {" G", " C8", HBACCEPTORFLAG|AROMATICFLAG}, {" G", " N9", HBACCEPTORFLAG|AROMATICFLAG}, {" T", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {" T", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {" T", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {" T", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {" T", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {" T", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {" U", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {" U", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {" U", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {" U", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {" U", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {" U", " C6", HBACCEPTORFLAG|AROMATICFLAG}, #ifdef LEFT_JUSTIFY_NUC_RES_OK {"A", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {"A", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {"A", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {"A", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {"A", " C8", HBACCEPTORFLAG|AROMATICFLAG}, {"A", " N9", HBACCEPTORFLAG|AROMATICFLAG}, {"C", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {"C", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {"C", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {"C", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {"C", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {"G", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {"G", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {"G", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {"G", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {"G", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {"G", " C8", HBACCEPTORFLAG|AROMATICFLAG}, {"G", " N9", HBACCEPTORFLAG|AROMATICFLAG}, {"T", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {"T", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {"T", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {"T", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {"T", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {"T", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {"U", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {"U", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {"U", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {"U", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {"U", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {"U", " C6", HBACCEPTORFLAG|AROMATICFLAG}, #endif {"ADE", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {"ADE", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {"ADE", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {"ADE", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {"ADE", " C8", HBACCEPTORFLAG|AROMATICFLAG}, {"ADE", " N9", HBACCEPTORFLAG|AROMATICFLAG}, {"CYT", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {"CYT", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {"CYT", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {"CYT", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {"CYT", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {"GUA", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {"GUA", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {"GUA", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {"GUA", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {"GUA", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {"GUA", " C8", HBACCEPTORFLAG|AROMATICFLAG}, {"GUA", " N9", HBACCEPTORFLAG|AROMATICFLAG}, {"THY", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {"THY", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {"THY", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {"THY", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {"THY", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {"THY", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {"URA", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {"URA", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {"URA", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {"URA", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {"URA", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {"URA", " C6", HBACCEPTORFLAG|AROMATICFLAG}, #endif {" DA", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {" DA", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {" DA", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {" DA", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {" DA", " C8", HBACCEPTORFLAG|AROMATICFLAG}, {" DA", " N9", HBACCEPTORFLAG|AROMATICFLAG}, {" DC", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {" DC", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {" DC", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {" DC", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {" DC", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {" DG", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {" DG", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {" DG", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {" DG", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {" DG", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {" DG", " C8", HBACCEPTORFLAG|AROMATICFLAG}, {" DG", " N9", HBACCEPTORFLAG|AROMATICFLAG}, {" DT", " N1", HBACCEPTORFLAG|AROMATICFLAG}, {" DT", " C2", HBACCEPTORFLAG|AROMATICFLAG}, {" DT", " N3", HBACCEPTORFLAG|AROMATICFLAG}, {" DT", " C4", HBACCEPTORFLAG|AROMATICFLAG}, {" DT", " C5", HBACCEPTORFLAG|AROMATICFLAG}, {" DT", " C6", HBACCEPTORFLAG|AROMATICFLAG}, {0, 0, 0} }; for(const raw_info_t* r=raw_info;r->resName;r++) { _atomAttributes.insert( std::make_pair( makeKey(r->resName,r->atomName), r->flag)); } }