! amber charges, based on kollman, weiner et al ! j. comp chem, vol 7, p 230 (1986) atom__resnumbc_charge_ N ala -0.520 ALANINE nonpolar CA ala 0.215 C ala 0.526 O ala -0.500 HN ala 0.248 CB ala 0.031 N alb -0.520 ALANINE nonpolar more polar 0.4 per polar atom (alb) CA alb 0.215 C alb 0.526 O alb -0.900 HN alb 0.648 CB alb 0.031 N arg -0.520 ARGININE basic C arg 0.526 O arg -0.500 CA arg 0.237 CB arg 0.049 CG arg 0.058 CD arg 0.111 NE arg -0.493 CZ arg 0.813 NH1 arg -0.635 NH2 arg -0.634 HN arg 0.248 HNE arg 0.294 HN11 arg 0.361 HN12 arg 0.362 HN21 arg 0.361 HN22 arg 0.362 N arh -0.520 ARGININE basic C arh 0.526 O arh -0.900 CA arh 0.237 CB arh 0.049 CG arh 0.058 CD arh 0.111 NE arh -0.493 CZ arh 0.813 NH1 arh -0.635 NH2 arh -0.634 HN arh 0.648 HNE arh 0.294 HN11 arh 0.361 HN12 arh 0.362 HN21 arh 0.361 HN22 arh 0.362 N asn -0.520 ASPARAGINE polar neutral CA asn 0.217 C asn 0.526 O asn -0.500 CB asn 0.003 ND2 asn -0.867 AD2 asn -0.867 CG asn 0.675 OD1 asn -0.470 AD1 asn -0.470 HN asn 0.248 HND1 asn 0.344 HND2 asn 0.344 N aso -0.520 ASPARAGINE polar neutral more polar 0.4 per polar atom (aso) CA aso 0.217 C aso 0.526 O aso -0.900 CB aso 0.003 ND2 aso -0.867 AD2 aso -0.867 CG aso 0.675 OD1 aso -0.870 AD1 aso -0.870 HN aso 0.648 HND1 aso 0.544 HND2 aso 0.544 OD1 asp -0.706 ASPARTIC ACID acidic OD2 asp -0.706 CA asp 0.246 CB asp -0.208 CG asp 0.620 N asp -0.520 C asp 0.526 O asp -0.500 HN asp 0.248 CA asz 0.220 ASPARTIC ACID neutral N asz -0.520 CB asz 0.029 C asz 0.526 O asz -0.500 CG asz 0.651 OD2 asz -0.576 OD1 asz -0.445 HN asz 0.248 HD2 asz 0.367 OD1 asq -0.706 ASPARTIC ACID acidic more polar 0.4 per polar atom (asq) OD2 asq -0.706 CA asq 0.246 CB asq -0.208 CG asq 0.620 N asq -0.520 C asq 0.526 O asq -0.900 HN asq 0.648 N cys -0.520 CYSTEINE polar neutral C cys 0.526 O cys -0.500 CA cys 0.146 CB cys 0.100 SG cys -0.135 HN cys 0.248 HSG cys 0.135 N cyt -0.520 CYSTEINE polar neutral more polar by 0.4 per polar atom (cyt) C cyt 0.526 O cyt -0.900 CA cyt 0.146 CB cyt 0.100 SG cyt -0.535 HN cyt 0.648 HSG cyt 0.535 N cyx -0.520 CYSTINE polar neutral C cyx 0.526 O cyx -0.500 CA cyx 0.088 CB cyx 0.143 SG cyx 0.015 HN cyx 0.248 N cyy -0.520 CYSTINE polar neutral more polar by 0.4 per polar atom (cyy) C cyy 0.526 O cyy -0.900 CA cyy 0.088 CB cyy 0.143 SG cyy 0.015 HN cyy 0.648 N gln -0.520 GLUTAMINE polar neutral CA gln 0.210 C gln 0.526 O gln -0.500 CB gln 0.053 CG gln -0.043 NE2 gln -0.867 AE2 gln -0.867 CD gln 0.675 OE1 gln -0.470 AE1 gln -0.470 HN gln 0.248 HNE1 gln 0.344 HNE2 gln 0.344 N glo -0.520 GLUTAMINE polar neutral more polar by 0.4 per polar atom (glo) CA glo 0.210 C glo 0.526 O glo -0.900 CB glo 0.053 CG glo -0.043 NE2 glo -0.867 AE2 glo -0.867 CD glo 0.675 OE1 glo -0.870 AE1 glo -0.870 HN glo 0.648 HNE1 glo 0.544 HNE2 glo 0.544 OE1 glu -0.706 GLUTAMIC ACID acidic OE2 glu -0.706 CD glu 0.620 N glu -0.520 C glu 0.526 O glu -0.500 CA glu 0.246 CB glu 0.000 CG glu -0.208 HN glu 0.248 OE1 glv -0.706 GLUTAMIC ACID acidic more polar by 0.4 per polar atom (glv) OE2 glv -0.706 CD glv 0.620 N glv -0.520 C glv 0.526 O glv -0.900 CA glv 0.246 CB glv 0.000 CG glv -0.208 HN glv 0.648 N gly -0.520 GLYCINE nonpolar CA gly 0.246 C gly 0.526 O gly -0.500 HN gly 0.248 N glz -0.520 GLYCINE nonpolar more polar by 0.4 per polar atom (glz) CA glz 0.246 C glz 0.526 O glz -0.900 HN glz 0.648 N hid -0.520 HISTIDINE +0.25 on each N C hid 0.526 O hid -0.500 CA hid 0.219 CB hid 0.060 CG hid 0.089 CD2 hid 0.145 AD2 hid 0.145 CE1 hid 0.384 AE1 hid 0.384 ND1 hid -0.444 AD1 hid -0.444 NE2 hid -0.527 AE2 hid -0.277 HN hid 0.248 HND hid 0.320 HD1 hid 0.320 N hic -0.520 HISTIDINE +0.25 on each N more polar by 0.4 (hic) C hic 0.526 O hic -0.900 CA hic 0.219 CB hic 0.060 CG hic 0.089 CD2 hic 0.145 AD2 hic 0.145 CE1 hic 0.384 AE1 hic 0.384 ND1 hic -0.444 AD1 hic -0.444 NE2 hic -0.527 AE2 hic -0.277 HN hic 0.648 HND hic 0.320 HD1 hic 0.320 N hiz -0.520 HISTIDINE +0.25 on each N C hiz 0.526 coordinating zinc 0.2 electron shift to M O hiz -0.500 CA hiz 0.219 CB hiz 0.060 CG hiz 0.089 CD2 hiz 0.145 AD2 hiz 0.145 CE1 hiz 0.384 AE1 hiz 0.384 ND1 hiz -0.444 AD1 hiz -0.444 NE2 hiz -0.327 note 0.2 electrons to zinc AE2 hiz -0.277 HN hiz 0.248 HND hiz 0.320 HD1 hiz 0.320 N hia -0.520 HISTIDINE +0.25 on each N (more polar by 0.4 hia) C hia 0.526 coordinating zinc 0.2 electron shift to M O hia -0.900 CA hia 0.219 CB hia 0.060 CG hia 0.089 CD2 hia 0.145 AD2 hia 0.145 CE1 hia 0.384 AE1 hia 0.384 ND1 hia -0.444 AD1 hia -0.444 NE2 hia -0.327 note 0.2 electrons to zinc AE2 hia -0.277 HN hia 0.648 HND hia 0.320 HD1 hia 0.320 N hie -0.520 histidine +1.00 C hie 0.526 O hie -0.500 CA hie 0.219 CB hie 0.060 CG hie 0.112 CD2 hie 0.122 AD2 hie 0.122 CE1 hie 0.384 AE1 hie 0.384 ND1 hie -0.527 AD1 hie -0.527 NE2 hie -0.444 AE2 hie -0.194 HN hie 0.248 HE2 hie 0.320 HNE hie 0.320 N hif -0.520 histidine +1.00 more polar by 0.4 (hif) C hif 0.526 O hif -0.900 CA hif 0.219 CB hif 0.060 CG hif 0.112 CD2 hif 0.122 AD2 hif 0.122 CE1 hif 0.384 AE1 hif 0.384 ND1 hif -0.527 AD1 hif -0.527 NE2 hif -0.444 AE2 hif -0.194 HN hif 0.648 HE2 hif 0.320 HNE hif 0.320 N hiy -0.520 histidine +1.00 C hiy 0.526 0.2 electrons to zinc O hiy -0.500 CA hiy 0.219 CB hiy 0.060 CG hiy 0.112 CD2 hiy 0.122 AD2 hiy 0.122 CE1 hiy 0.384 AE1 hiy 0.384 ND1 hiy -0.327 0.2 electrons from this atom to zinc AD1 hiy -0.527 NE2 hiy -0.444 AE2 hiy -0.194 HN hiy 0.248 HE2 hiy 0.320 HNE hiy 0.320 N hix -0.520 histidine +1.00 more polar by 0.4 (hix) C hix 0.526 0.2 electrons to zinc O hix -0.900 CA hix 0.219 CB hix 0.060 CG hix 0.112 CD2 hix 0.122 AD2 hix 0.122 CE1 hix 0.384 AE1 hix 0.384 ND1 hix -0.327 0.2 electrons from this atom to zinc AD1 hix -0.527 NE2 hix -0.444 AE2 hix -0.194 HN hix 0.648 HE2 hix 0.320 HNE hix 0.320 N his -0.520 histidine +0.5 C his 0.526 O his -0.500 CA his 0.219 CB his 0.060 CG his 0.112 CD2 his 0.122 AD2 his 0.122 CE1 his 0.384 AE1 his 0.384 ND1 his -0.277 AD1 his -0.277 NE2 his -0.194 AE2 his -0.194 HN his 0.248 HND his 0.320 HD1 his 0.320 N hit -0.520 histidine +0.5 more polar by 0.4 per polar atom (hit) C hit 0.526 O hit -0.900 CA hit 0.219 CB hit 0.060 CG hit 0.112 CD2 hit 0.122 AD2 hit 0.122 CE1 hit 0.384 AE1 hit 0.384 ND1 hit -0.277 AD1 hit -0.277 NE2 hit -0.194 AE2 hit -0.194 HN hit 0.648 HND hit 0.320 HD1 hit 0.320 N hip -0.520 histidine basic +1.0 C hip 0.526 O hip -0.500 CA hip 0.195 CB hip 0.211 CG hip 0.103 CD2 hip 0.353 AD2 hip 0.353 CE1 hip 0.719 AE1 hip 0.719 ND1 hip -0.613 AD1 hip -0.613 NE2 hip -0.686 AE2 hip -0.686 HN hip 0.248 HND hip 0.478 HD1 hip 0.478 HNE hip 0.486 HE2 hip 0.486 N hiq -0.520 histidine basic +1.0 more polar by 0.4 (hiq) C hiq 0.526 O hiq -0.500 CA hiq 0.195 CB hiq 0.211 CG hiq 0.103 CD2 hiq 0.353 AD2 hiq 0.353 CE1 hiq 0.719 AE1 hiq 0.719 ND1 hiq -0.613 AD1 hiq -0.613 NE2 hiq -0.686 AE2 hiq -0.686 HN hiq 0.248 HND hiq 0.478 HD1 hiq 0.478 HNE hiq 0.486 HE2 hiq 0.486 N ile -0.520 isoleucine nonpolar C ile 0.526 O ile -0.500 CA ile 0.199 CB ile 0.030 CG1 ile 0.017 CG2 ile 0.001 CD1 ile -0.001 HN ile 0.248 N ilf -0.520 isoleucine nonpolar more polar by 0.4 per polar atom (ilf) C ilf 0.526 O ilf -0.900 CA ilf 0.199 CB ilf 0.030 CG1 ilf 0.017 CG2 ilf 0.001 CD1 ilf -0.001 HN ilf 0.648 N leu -0.520 LEUCINE nonpolar C leu 0.526 O leu -0.500 CA leu 0.204 CB leu 0.016 CG leu 0.054 CD1 leu -0.014 CD2 leu -0.014 HN leu 0.248 N lev -0.520 LEUCINE nonpolar more polar by 0.4 per polar atom (lev) C lev 0.526 O lev -0.900 CA lev 0.204 CB lev 0.016 CG lev 0.054 CD1 lev -0.014 CD2 lev -0.014 HN lev 0.648 N lys -0.520 LYSINE basic C lys 0.526 O lys -0.500 CA lys 0.227 CB lys 0.039 CG lys 0.053 CD lys 0.048 CE lys 0.218 NZ lys -0.272 HN lys 0.248 HNZ1 lys 0.311 HNZ2 lys 0.311 HNZ3 lys 0.311 N LYN -0.520 LYSINE neutralized by niu C LYN 0.526 O LYN -0.500 CA LYN 0.227 CB LYN 0.039 CG LYN 0.053 CD LYN 0.048 CE LYN 0.041 niu NZ LYN -0.872 niu HN LYN 0.248 HNZ1 LYN 0.355 niu HNZ2 LYN 0.355 niu, using OPLS as reference N lyt -0.520 LYSINE basic more polar by 0.4 per polar atom (0.8/bond) C lyt 0.526 O lyt -0.900 CA lyt 0.227 CB lyt 0.039 CG lyt 0.053 CD lyt 0.048 CE lyt 0.218 NZ lyt -0.272 HN lyt 0.648 HNZ1 lyt 0.311 HNZ2 lyt 0.311 HNZ3 lyt 0.311 N met -0.520 METHIONINE nonpolar C met 0.526 O met -0.500 CA met 0.137 CB met 0.037 CG met 0.090 SD met -0.025 CE met 0.007 HN met 0.248 N meu -0.520 METHIONINE nonpolar more polar by 0.4 per polar atom (meu) C meu 0.526 O meu -0.900 CA meu 0.137 CB meu 0.037 CG meu 0.090 SD meu -0.025 CE meu 0.007 HN meu 0.648 N phe -0.520 PHENYLALANINE nonpolar C phe 0.526 O phe -0.500 CA phe 0.214 CB phe 0.038 CG phe 0.011 CD1 phe -0.011 CD2 phe -0.011 CE1 phe 0.004 CE2 phe 0.004 CZ phe -0.003 HN phe 0.248 N phf -0.520 PHENYLALANINE nonpolar more polar by 0.4 per polar atom (phf) C phf 0.526 O phf -0.900 CA phf 0.214 CB phf 0.038 CG phf 0.011 CD1 phf -0.011 CD2 phf -0.011 CE1 phf 0.004 CE2 phf 0.004 CZ phf -0.003 HN phf 0.648 N pro -0.257 PROLINE nonpolar CA pro 0.112 C pro 0.526 O pro -0.500 CB pro -0.001 CG pro 0.036 CD pro 0.084 N prp -0.257 PROLINE nonpolar more polar by 0.4 (prp) CA prp 0.112 C prp 0.526 O prp -0.500 CB prp -0.001 CG prp 0.036 CD prp 0.084 N ser -0.520 SERINE polar neutral C ser 0.526 O ser -0.500 CA ser 0.292 CB ser 0.194 OG ser -0.550 HN ser 0.248 HOG ser 0.310 N ses -0.520 SERINE polar neutral more polar by 0.4 per polar atom (ses) C ses 0.526 O ses -0.900 CA ses 0.292 CB ses 0.194 OG ses -0.950 HN ses 0.648 HOG ses 0.710 N thr -0.520 THREONINE polar neutral C thr 0.526 O thr -0.500 OG1 thr -0.550 CA thr 0.268 CB thr 0.211 CG2 thr 0.007 HN thr 0.248 HOG thr 0.310 N ths -0.520 THREONINE polar neutral more polar by 0.4 per polar atom (ths) C ths 0.526 O ths -0.900 OG1 ths -0.950 CA ths 0.268 CB ths 0.211 CG2 ths 0.007 HN ths 0.648 HOG ths 0.710 N trp -0.520 TRYPTOPHAN nonpolar C trp 0.526 O trp -0.500 CA trp 0.248 CB trp 0.020 CG trp 0.046 CD1 trp 0.117 CD2 trp -0.275 NE1 trp -0.330 CE2 trp 0.000 CE3 trp 0.145 CZ2 trp 0.029 CZ3 trp -0.082 CH2 trp 0.034 HN trp 0.248 HNE trp 0.294 N trq -0.520 TRYPTOPHAN nonpolar more polar by 0.4 per polar atom (trq) C trq 0.526 O trq -0.900 CA trq 0.248 CB trq 0.020 CG trq 0.046 CD1 trq 0.117 CD2 trq -0.275 NE1 trq -0.730 CE2 trq 0.000 CE3 trq 0.145 CZ2 trq 0.029 CZ3 trq -0.082 CH2 trq 0.034 HN trq 0.648 HNE trq 0.694 N tyr -0.520 TYROSINE neutral/acidic C tyr 0.526 O tyr -0.500 OH tyr -0.368 CA tyr 0.245 CB tyr 0.022 CG tyr -0.001 CD1 tyr -0.035 CD2 tyr -0.035 CE1 tyr 0.100 CE2 tyr 0.100 CZ tyr -0.121 HN tyr 0.248 HOH tyr 0.339 N tys -0.520 TYROSINE neutral/acidic more polar by 0.4 per polar atom (tys) C tys 0.526 O tys -0.900 OH tys -0.768 CA tys 0.245 CB tys 0.022 CG tys -0.001 CD1 tys -0.035 CD2 tys -0.035 CE1 tys 0.100 CE2 tys 0.100 CZ tys -0.121 HN tys 0.648 HOH tys 0.739 N val -0.520 VALINE nonpolar C val 0.526 O val -0.500 CA val 0.201 CB val 0.033 CG1 val 0.006 CG2 val 0.006 HN val 0.248 N vam -0.520 VALINE nonpolar more polar by 0.4 per polar atom (vam) C vam 0.526 O vam -0.900 CA vam 0.201 CB vam 0.033 CG1 vam 0.006 CG2 vam 0.006 HN vam 0.648 OH2 tip -0.820 TIP3 WATER OF CHARMM OW wat -0.834 TIP3 WATER OF AMBER O1 wat -0.834 WATER OF PDB HW1 wat 0.417 HW2 wat 0.417 !P1 ndp 1.390 !OP1 ndp -0.990 !OP2 ndp -0.990 !OP3 ndp -0.990 !O5X ndp -0.510 !O2X ndp -0.510 !OP6 ndp -0.510 !OP4 ndp -0.847 !OP5 ndp -0.847 !OP7 ndp -0.847 !OP8 ndp -0.847 !C ndp -0.000 H1 tip 0.410 H2 tip 0.410 HN1 0.416 niu, N-TERMINAL H HN2 0.416 niu, N-TERMINAL H HN3 0.416 niu, N-TERMINAL H HN1 pro 0.500 niu, N-TERMINAL H OF PRO HN2 pro 0.500 niu, N-TERMINAL H OF PRO HN3 pro 0.500 niu, N-TERMINAL H OF PRO OT -1.000 C-TERMINAL OXT oxt -1.000 C-TERMINAL OXT oct1 -0.750 ? oct2 -0.750 ? ot1 -0.750 niu, from amber, C-TERMINAL OXYGENS, ot2 -0.750 niu, from amber, CHARGE-EQUALIZED ht1 0.416 ht2 0.416 ht3 0.416 O ace -0.500 ACETYL END GROUP C ace 0.526 CH3 ace -0.026 N nme -0.520 N-METHYL END GROUP HN nme 0.248 CM nme 0.272 niu, from amber cu 1.400 zn 1.400 !zn 2.000 niu, see tack's paper in med.chem.res. ca 2.000 calcium iron mg 2.000 niu mn 2.000 fe 1.400 C1 PVL -0.052 PYRUVOYL GROUP - s.mcgovern adometdc C2 PVL 0.526 C3 PVL 0.526 O3 PVL -0.500 O2 PVL -0.500 c cbx 0.000 added by jji - carbamblated lysine o1 cbx -0.500 o2 cbx -0.500 P1 NAP 1.390 NADP+ s.mcgovern O2 NAP -0.500 O3 NAP -0.500 O4 NAP -0.500 C5 NAP 0.353 C6 NAP 0.353 O7 NAP -0.500 C8 NAP 0.353 O9 NAP -0.500 C10 NAP 0.353 O11 NAP -0.500 C12 NAP 0.353 N13 NAP -0.520 C14 NAP 0.353 N15 NAP -0.520 C16 NAP 0.353 C17 NAP 0.353 N18 NAP -0.520 N19 NAP -0.520 C20 NAP 0.353 N21 NAP -0.520 C22 NAP 0.353 O23 NAP -0.500 P24 NAP 1.390 O25 NAP -0.500 O26 NAP -0.500 O27 NAP -0.500 C28 NAP 0.353 C29 NAP 0.353 O30 NAP -0.500 C31 NAP 0.353 O32 NAP -0.500 C33 NAP 0.353 O34 NAP -0.500 C35 NAP 0.353 N36 NAP 0.113 C37 NAP 0.140 C38 NAP 0.133 C39 NAP 0.233 O40 NAP -0.199 N41 NAP 0.085 C42 NAP 0.158 C43 NAP 0.068 C44 NAP 0.271 P45 NAP 1.390 O46 NAP -0.500 O47 NAP -0.500 O48 NAP -0.500 OP3 NAP -0.500 the other nap (dhfr_apo) OP2 NAP -0.500 OP1 NAP -0.500 NP NAP 1.390 NO5 NAP -0.500 NC5 NAP 0.353 NC4 NAP 0.353 NC3 NAP 0.353 NO3 NAP -0.500 NO4 NAP -0.500 NO2 NAP -0.500 NO1 NAP -0.500 P1 ndp 1.390 NADPH S.mcgovern (DHFR) OP1 ndp -0.990 OP2 ndp -0.990 OP3 ndp -0.990 O5X ndp -0.510 O2X ndp -0.510 OP6 ndp -0.510 OP4 ndp -0.847 OP5 ndp -0.847 OP7 ndp -0.847 OP8 ndp -0.847 HOP ndp 0.284 C ndp -0.000 P1 NAH 1.390 copy of nap above - necessary or do a rename? O2 NAH -0.500 O3 NAH -0.500 O4 NAH -0.500 C5 NAH 0.353 C6 NAH 0.353 O7 NAH -0.500 C8 NAH 0.353 O9 NAH -0.500 C10 NAH 0.353 O11 NAH -0.500 C12 NAH 0.353 N13 NAH -0.520 C14 NAH 0.353 N15 NAH -0.520 C16 NAH 0.353 C17 NAH 0.353 N18 NAH -0.520 N19 NAH -0.520 C20 NAH 0.353 N21 NAH -0.520 C22 NAH 0.353 O23 NAH -0.500 P24 NAH 1.390 O25 NAH -0.500 O26 NAH -0.500 O27 NAH -0.500 C28 NAH 0.353 C29 NAH 0.353 O30 NAH -0.500 C31 NAH 0.353 O32 NAH -0.500 C33 NAH 0.353 O34 NAH -0.500 C35 NAH 0.353 N36 NAH 0.213 C37 NAH 0.240 C38 NAH -0.133 C39 NAH 0.333 O40 NAH -0.299 N41 NAH 0.085 C42 NAH 0.258 C43 NAH 0.068 C44 NAH 0.371 P45 NAH 1.390 O46 NAH -0.500 O47 NAH -0.500 O48 NAH -0.500 N1 UMP -0.235 UMP - niu from susan C2 UMP 0.315 N3 UMP -0.077 C4 UMP 0.245 C5 UMP 0.083 C6 UMP 0.087 O2 UMP -0.252 O4 UMP -0.270 C1' UMP 0.216 C2' UMP 0.085 C3' UMP 0.149 C4' UMP 0.175 O3' UMP -0.179 O4' UMP -0.350 C5' UMP 0.199 O5' UMP -0.352 P UMP 0.061 O1P UMP -0.633 O2P UMP -0.633 O3P UMP -0.633 C1 GAR 0.194 GAR for GART - niu fro susan O6 GAR -0.240 C2 GAR 0.194 O8 GAR -0.240 C3 GAR 0.292 O4 GAR -0.510 C5 GAR 0.211 C10 GAR 0.211 O12 GAR -0.510 N19 GAR -0.272 C21 GAR 0.526 O22 GAR -0.500 C23 GAR 0.246 N24 GAR 1.000 P15 GAR 1.390 O16 GAR -0.847 O17 GAR -0.847 O18 GAR -0.847 HOP NDP 0.000 NDP - niu from susan P1 NDP 1.390 P NDP 1.390 P2 NDP 1.390 O2 NDP -0.500 O1 NDP -0.500 O3 NDP -0.500 O4 NDP -0.500 C5 NDP 0.353 C6 NDP 0.353 O7 NDP -0.500 C8 NDP 0.353 O9 NDP -0.500 C10 NDP 0.353 O11 NDP -0.500 C12 NDP 0.353 N13 NDP -0.520 C14 NDP 0.353 N15 NDP -0.520 C16 NDP 0.353 C17 NDP 0.353 N18 NDP -0.520 N19 NDP -0.520 C20 NDP 0.353 N21 NDP -0.520 C22 NDP 0.353 O23 NDP -0.500 P24 NDP 1.390 O25 NDP -0.500 O26 NDP -0.500 O27 NDP -0.500 C28 NDP 0.353 C29 NDP 0.353 O30 NDP -0.500 C31 NDP 0.353 O32 NDP -0.500 C33 NDP 0.353 O34 NDP -0.500 C35 NDP 0.353 N36 NDP -0.520 C37 NDP 0.353 C38 NDP 0.353 C39 NDP 0.353 O40 NDP -0.500 N41 NDP -0.520 C42 NDP 0.353 C43 NDP 0.353 C44 NDP 0.353 P45 NDP 1.390 O46 NDP -0.847 O47 NDP -0.847 O48 NDP -0.847 P1 NDP 1.390 the other ndp OP3 NDP -0.500 OP2 NDP -0.500 OP1 NDP -0.500 O2' NDP -0.500 C2' NDP 0.353 C1' NDP 0.353 N9 NDP -0.520 C4 NDP 0.353 N3 NDP -0.520 C2 NDP 0.353 N1 NDP -0.520 C6 NDP 0.353 N6 NDP -0.520 C5 NDP 0.353 N7 NDP -0.520 C8 NDP 0.353 O4' NDP -0.500 C4' NDP 0.353 C3' NDP 0.353 O3' NDP -0.500 C5' NDP 0.353 O5' NDP -0.500 OP4 NDP -0.500 OP1 NDP -0.500 OP2 NDP -0.500 OP5 NDP -0.500 P3 NDP 1.390 NDP for kat O14 NDP -0.500 C21 NDP 0.353 C19 NDP 0.353 C18 NDP 0.353 C15 NDP 0.353 O13 NDP -0.500 C13 NDP 0.353 O12 NDP -0.500 C11 NDP 0.353 O10 NDP -0.500 O8 NDP -0.500 C1 NDP 0.353 C3 NDP 0.353 C9 NDP 0.353 C7 NDP 0.353 N5 NDP -0.520 N4 NDP -0.520 N2 NDP -0.520 O6 NDP -0.500 O5 NDP -0.500 P1 NAD 1.390 for inhA O2 NAD -0.500 O3 NAD -0.500 O4 NAD -0.500 C5 NAD 0.353 C6 NAD 0.353 O7 NAD -0.500 C8 NAD 0.353 O9 NAD -0.500 C10 NAD 0.353 O11 NAD -0.500 C12 NAD 0.353 N13 NAD -0.520 C14 NAD 0.353 N15 NAD -0.520 C16 NAD 0.353 C17 NAD 0.353 N18 NAD -0.520 N19 NAD -0.520 C20 NAD 0.353 N21 NAD -0.520 C22 NAD 0.353 O23 NAD -0.500 P24 NAD 1.390 O25 NAD -0.500 O26 NAD -0.500 O27 NAD -0.500 C28 NAD 0.353 C29 NAD 0.353 O30 NAD -0.500 C31 NAD 0.353 O32 NAD -0.500 C33 NAD 0.353 O34 NAD -0.500 C35 NAD 0.353 N36 NAD -0.520 C37 NAD 0.353 C38 NAD 0.353 C39 NAD 0.353 O40 NAD -0.500 N41 NAD -0.520 C42 NAD 0.353 C43 NAD 0.353 C44 NAD 0.353 H51 NAD 0.416 P ACP 1.390 niu, for AK O2 ACP -0.500 O1 ACP -0.500 O3 ACP -0.500 C3 ACP 0.353 O2' ACP -0.500 C2' ACP 0.353 C1' ACP 0.353 N9 ACP -0.520 C4 ACP 0.353 N3 ACP -0.520 C2 ACP 0.353 N1 ACP -0.520 C6 ACP 0.353 N6 ACP -0.520 C5 ACP 0.353 N7 ACP -0.520 C8 ACP 0.353 O4' ACP -0.500 C4' ACP 0.353 C3' ACP 0.353 O3' ACP -0.500 C5' ACP 0.353 O5' ACP -0.500 N1 LLP -0.520 C6 LLP 0.210 C5 LLP 0.210 C5A LLP 0.210 O4P LLP -0.500 P LLP 1.390 niu, for GPB O3P LLP -0.500 O2P LLP -0.500 O1P LLP -0.500 C4 LLP 0.210 C4A LLP 0.210 NZ LLP -0.520 CE LLP 0.210 CD LLP 0.210 CG LLP 0.210 CB LLP 0.210 CA LLP 0.210 C LLP 0.210 O LLP -0.500 N LLP -0.520 C3 LLP 0.210 O3 LLP -0.500 C2 LLP 0.210 C2A LLP 0.210 N SAM -0.520 niu, for COMT CA SAM 0.210 CB SAM 0.210 CG SAM 0.210 SD SAM -0.025 C5' SAM 0.210 C4' SAM 0.210 C3' SAM 0.210 C2' SAM 0.210 C1' SAM 0.210 N9 SAM -0.520 C4 SAM 0.210 N3 SAM -0.520 C2 SAM 0.210 N1 SAM -0.520 C6 SAM 0.210 N6 SAM -0.520 C5 SAM 0.210 N7 SAM -0.520 C8 SAM 0.210 O4' SAM -0.500 O2' SAM -0.500 O3' SAM -0.500 CE SAM 0.210 C SAM 0.210 OXT SAM -0.500 O SAM -0.500 S SO4 1.400 niu for TK O2 SO4 -0.600 O1 SO4 -0.600 O3 SO4 -0.600 O4 SO4 -0.600