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top_all22_prot_cmap.inp
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*>>>>>>>>CHARMM22 All-Hydrogen Topology File for Proteins <<<<<<
*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<
*>>>>>>>>>>>>>>>>>>>>>> December, 2003 <<<<<<<<<<<<<<<<<<<<<<<<<<
* All comments to ADM jr. via the CHARMM web site: www.charmm.org
* parameter set discussion forum
*
31 1
! references
!
!PROTEINS
!
!MacKerell, A.D., Jr,. Feig, M., Brooks, C.L., III, Extending the
!treatment of backbone energetics in protein force fields: limitations
!of gas-phase quantum mechanics in reproducing protein conformational
!distributions in molecular dynamics simulations, Journal of
!Computational Chemistry, 25: 1400-1415, 2004.
!
!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.;
!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.;
!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos,
!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III,
!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.;
!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom
!empirical potential for molecular modeling and dynamics Studies of
!proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616.
!
!IONS (see lipid and nucleic acid topology and parameter files for
!additional ions
!
!ZINC
!
!Roland H. Stote and Martin Karplus, Zinc Binding in Proteins and
!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS:
!Structure, Function, and Genetics 23:12-31 (1995)
!
MASS 1 H 1.00800 H ! polar H
MASS 2 HC 1.00800 H ! N-ter H
MASS 3 HA 1.00800 H ! nonpolar H
MASS 4 HT 1.00800 H ! TIPS3P WATER HYDROGEN
MASS 5 HP 1.00800 H ! aromatic H
MASS 6 HB 1.00800 H ! backbone H
MASS 7 HR1 1.00800 H ! his he1, (+) his HG,HD2
MASS 8 HR2 1.00800 H ! (+) his HE1
MASS 9 HR3 1.00800 H ! neutral his HG, HD2
MASS 10 HS 1.00800 H ! thiol hydrogen
MASS 11 HE1 1.00800 H ! for alkene; RHC=CR
MASS 12 HE2 1.00800 H ! for alkene; H2C=CR
MASS 13 HA1 1.00800 H ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS 14 HA2 1.00800 H ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS 15 HA3 1.00800 H ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS 16 HF1 1.00800 H ! Aliphatic H on fluorinated C (see toppar_all22_prot_fluoro_alkanes.str)
MASS 17 HF2 1.00800 H ! Aliphatic H on fluorinated C (see toppar_all22_prot_fluoro_alkanes.str)
MASS 20 C 12.01100 C ! carbonyl C, peptide backbone
MASS 21 CA 12.01100 C ! aromatic C
MASS 22 CT1 12.01100 C ! aliphatic sp3 C for CH
MASS 23 CT2 12.01100 C ! aliphatic sp3 C for CH2
MASS 24 CT3 12.01100 C ! aliphatic sp3 C for CH3
MASS 25 CPH1 12.01100 C ! his CG and CD2 carbons
MASS 26 CPH2 12.01100 C ! his CE1 carbon
MASS 27 CPT 12.01100 C ! trp C between rings
MASS 28 CY 12.01100 C ! TRP C in pyrrole ring
MASS 29 CP1 12.01100 C ! tetrahedral C (proline CA)
MASS 30 CP2 12.01100 C ! tetrahedral C (proline CB/CG)
MASS 31 CP3 12.01100 C ! tetrahedral C (proline CD)
MASS 32 CC 12.01100 C ! carbonyl C, asn,asp,gln,glu,cter,ct2
MASS 33 CD 12.01100 C ! carbonyl C, pres aspp,glup,ct1
MASS 34 CPA 12.01100 C ! heme alpha-C
MASS 35 CPB 12.01100 C ! heme beta-C
MASS 36 CPM 12.01100 C ! heme meso-C
MASS 37 CM 12.01100 C ! heme CO carbon
MASS 38 CS 12.01100 C ! thiolate carbon
MASS 39 CE1 12.01100 C ! for alkene; RHC=CR
MASS 40 CE2 12.01100 C ! for alkene; H2C=CR
MASS 41 CST 12.01100 C ! CO2 carbon
MASS 42 CT 12.01100 C ! aliphatic sp3 C, new LJ params, no hydrogens (see toppar_all22_prot_aliphatic_c27.str)
MASS 43 CT1x 12.01100 C ! aliphatic sp3 C for CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS 44 CT2x 12.01100 C ! aliphatic sp3 C for CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS 45 CT3x 12.01100 C ! aliphatic sp3 C for CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS 46 CN 12.01100 C ! C for cyano group (see toppar_all22_prot_pyridines.str)
MASS 47 CAP 12.01100 C ! aromatic C for pyrimidines (see toppar_all22_prot_pyridines.str)
MASS 48 COA 12.01100 C ! carbonyl C for pyrimidines (see toppar_all22_prot_pyridines.str)
MASS 49 C3 12.01100 C ! cyclopropyl carbon
MASS 50 N 14.00700 N ! proline N
MASS 51 NR1 14.00700 N ! neutral his protonated ring nitrogen
MASS 52 NR2 14.00700 N ! neutral his unprotonated ring nitrogen
MASS 53 NR3 14.00700 N ! charged his ring nitrogen
MASS 54 NH1 14.00700 N ! peptide nitrogen
MASS 55 NH2 14.00700 N ! amide nitrogen
MASS 56 NH3 14.00700 N ! ammonium nitrogen
MASS 57 NC2 14.00700 N ! guanidinium nitroogen
MASS 58 NY 14.00700 N ! TRP N in pyrrole ring
MASS 59 NP 14.00700 N ! Proline ring NH2+ (N-terminal)
MASS 60 NPH 14.00700 N ! heme pyrrole N
MASS 61 NC 14.00700 N ! N for cyano group (see toppar_all22_prot_pyridines.str)
MASS 70 O 15.99900 O ! carbonyl oxygen
MASS 71 OB 15.99900 O ! carbonyl oxygen in acetic acid
MASS 72 OC 15.99900 O ! carboxylate oxygen
MASS 73 OH1 15.99900 O ! hydroxyl oxygen
MASS 74 OS 15.99940 O ! ester oxygen
MASS 75 OT 15.99940 O ! TIPS3P WATER OXYGEN
MASS 76 OM 15.99900 O ! heme CO/O2 oxygen
MASS 77 OST 15.99900 O ! CO2 oxygen
MASS 78 OCA 15.99900 O ! carbonyl O for pyrimidines (see toppar_all22_prot_pyridines.str)
MASS 81 S 32.06000 S ! sulphur
MASS 82 SM 32.06000 S ! sulfur C-S-S-C type
MASS 83 SS 32.06000 S ! thiolate sulfur
MASS 85 HE 4.00260 HE ! helium
MASS 86 NE 20.17970 NE ! neon
MASS 87 CF1 12.01100 C ! monofluoromethyl (see toppar_all22_prot_fluoro_alkanes.str)
MASS 88 CF2 12.01100 C ! difluoromethyl (see toppar_all22_prot_fluoro_alkanes.str)
MASS 89 CF3 12.01100 C ! trifluoromethyl (see toppar_all22_prot_fluoro_alkanes.str)
MASS 90 FE 55.84700 Fe ! heme iron 56
MASS 91 CLAL 35.45300 CL ! Chlorine Atom (see toppar_all22_prot_aldehydes.str)
MASS 92 FA 18.99800 F ! aromatic flourine (see toppar_all22_prot_pyridines.str)
MASS 93 F1 18.99800 F ! Fluorine, monofluoro (see toppar_all22_prot_fluoro_alkanes.str)
MASS 94 F2 18.99800 F ! Fluorine, difluoro (see toppar_all22_prot_fluoro_alkanes.str)
MASS 95 F3 18.99800 F ! Fluorine, trifluoro (see toppar_all22_prot_fluoro_alkanes.str)
MASS 99 DUM 0.00000 H ! dummy atom
MASS 100 SOD 22.989770 NA ! Sodium Ion
MASS 101 MG 24.305000 MG ! Magnesium Ion
MASS 102 POT 39.102000 K ! Potassium Ion! check masses
MASS 103 CES 132.900000 CS ! Cesium Ion
MASS 104 CAL 40.080000 CA ! Calcium Ion
MASS 105 CLA 35.450000 CL ! Chloride Ion
MASS 106 ZN 65.370000 ZN ! zinc (II) cation
!the following masses must be added to the parent RTF for retinol/al
MASS 112 CC1A 12.01100 C ! alkene conjugation
MASS 113 CC1B 12.01100 C ! alkene conjugation
MASS 114 CC2 12.01100 C ! alkene conjugation
MASS 120 NS1 14.00700 N ! N for deprotonated Schiff's base
MASS 121 NS2 14.00700 N ! N for protonated Schiff's base
DECL -CA
DECL -C
DECL -O
DECL +N
DECL +HN
DECL +CA
DEFA FIRS NTER LAST CTER
AUTO ANGLES DIHE
RESI ALA 0.00
GROUP
ATOM N NH1 -0.47 ! |
ATOM HN H 0.31 ! HN-N
ATOM CA CT1 0.07 ! | HB1
ATOM HA HB 0.09 ! | /
GROUP ! HA-CA--CB-HB2
ATOM CB CT3 -0.27 ! | \
ATOM HB1 HA 0.09 ! | HB3
ATOM HB2 HA 0.09 ! O=C
ATOM HB3 HA 0.09 ! |
GROUP !
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA N HN N CA
BOND C CA C +N CA HA CB HB1 CB HB2 CB HB3
DOUBLE O C
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
ACCEPTOR O C
IC -C CA *N HN 1.3551 126.4900 180.0000 115.4200 0.9996
IC -C N CA C 1.3551 126.4900 180.0000 114.4400 1.5390
IC N CA C +N 1.4592 114.4400 180.0000 116.8400 1.3558
IC +N CA *C O 1.3558 116.8400 180.0000 122.5200 1.2297
IC CA C +N +CA 1.5390 116.8400 180.0000 126.7700 1.4613
IC N C *CA CB 1.4592 114.4400 123.2300 111.0900 1.5461
IC N C *CA HA 1.4592 114.4400 -120.4500 106.3900 1.0840
IC C CA CB HB1 1.5390 111.0900 177.2500 109.6000 1.1109
IC HB1 CA *CB HB2 1.1109 109.6000 119.1300 111.0500 1.1119
IC HB1 CA *CB HB3 1.1109 109.6000 -119.5800 111.6100 1.1114
RESI ARG 1.00
GROUP
ATOM N NH1 -0.47 ! | HH11
ATOM HN H 0.31 ! HN-N |
ATOM CA CT1 0.07 ! | HB1 HG1 HD1 HE NH1-HH12
ATOM HA HB 0.09 ! | | | | | //(+)
GROUP ! HA-CA--CB--CG--CD--NE--CZ
ATOM CB CT2 -0.18 ! | | | | \
ATOM HB1 HA 0.09 ! | HB2 HG2 HD2 NH2-HH22
ATOM HB2 HA 0.09 ! O=C |
GROUP ! | HH21
ATOM CG CT2 -0.18
ATOM HG1 HA 0.09
ATOM HG2 HA 0.09
GROUP
ATOM CD CT2 0.20
ATOM HD1 HA 0.09
ATOM HD2 HA 0.09
ATOM NE NC2 -0.70
ATOM HE HC 0.44
ATOM CZ C 0.64
ATOM NH1 NC2 -0.80
ATOM HH11 HC 0.46
ATOM HH12 HC 0.46
ATOM NH2 NC2 -0.80
ATOM HH21 HC 0.46
ATOM HH22 HC 0.46
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB CD CG NE CD CZ NE
BOND NH2 CZ N HN N CA
BOND C CA C +N CA HA CB HB1
BOND CB HB2 CG HG1 CG HG2 CD HD1 CD HD2
BOND NE HE NH1 HH11 NH1 HH12 NH2 HH21 NH2 HH22
DOUBLE O C CZ NH1
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
IMPR CZ NH1 NH2 NE
DONOR HN N
DONOR HE NE
DONOR HH11 NH1
DONOR HH12 NH1
DONOR HH21 NH2
DONOR HH22 NH2
ACCEPTOR O C
IC -C CA *N HN 1.3496 122.4500 180.0000 116.6700 0.9973
IC -C N CA C 1.3496 122.4500 180.0000 109.8600 1.5227
IC N CA C +N 1.4544 109.8600 180.0000 117.1200 1.3511
IC +N CA *C O 1.3511 117.1200 180.0000 121.4000 1.2271
IC CA C +N +CA 1.5227 117.1200 180.0000 124.6700 1.4565
IC N C *CA CB 1.4544 109.8600 123.6400 112.2600 1.5552
IC N C *CA HA 1.4544 109.8600 -117.9300 106.6100 1.0836
IC N CA CB CG 1.4544 110.7000 180.0000 115.9500 1.5475
IC CG CA *CB HB1 1.5475 115.9500 120.0500 106.4000 1.1163
IC CG CA *CB HB2 1.5475 115.9500 -125.8100 109.5500 1.1124
IC CA CB CG CD 1.5552 115.9500 180.0000 114.0100 1.5384
IC CD CB *CG HG1 1.5384 114.0100 125.2000 108.5500 1.1121
IC CD CB *CG HG2 1.5384 114.0100 -120.3000 108.9600 1.1143
IC CB CG CD NE 1.5475 114.0100 180.0000 107.0900 1.5034
IC NE CG *CD HD1 1.5034 107.0900 120.6900 109.4100 1.1143
IC NE CG *CD HD2 1.5034 107.0900 -119.0400 111.5200 1.1150
IC CG CD NE CZ 1.5384 107.0900 180.0000 123.0500 1.3401
IC CZ CD *NE HE 1.3401 123.0500 180.0000 113.1400 1.0065
IC CD NE CZ NH1 1.5034 123.0500 180.0000 118.0600 1.3311
IC NE CZ NH1 HH11 1.3401 118.0600 -178.2800 120.6100 0.9903
IC HH11 CZ *NH1 HH12 0.9903 120.6100 171.1900 116.2900 1.0023
IC NH1 NE *CZ NH2 1.3311 118.0600 178.6400 122.1400 1.3292
IC NE CZ NH2 HH21 1.3401 122.1400 -174.1400 119.9100 0.9899
IC HH21 CZ *NH2 HH22 0.9899 119.9100 166.1600 116.8800 0.9914
RESI ASN 0.00
GROUP
ATOM N NH1 -0.47 ! |
ATOM HN H 0.31 ! HN-N
ATOM CA CT1 0.07 ! | HB1 OD1 HD21 (cis to OD1)
ATOM HA HB 0.09 ! | | || /
GROUP ! HA-CA--CB--CG--ND2
ATOM CB CT2 -0.18 ! | | \
ATOM HB1 HA 0.09 ! | HB2 HD22 (trans to OD1)
ATOM HB2 HA 0.09 ! O=C
GROUP ! |
ATOM CG CC 0.55
ATOM OD1 O -0.55
GROUP
ATOM ND2 NH2 -0.62
ATOM HD21 H 0.32
ATOM HD22 H 0.30
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB ND2 CG
BOND N HN N CA C CA C +N
BOND CA HA CB HB1 CB HB2 ND2 HD21 ND2 HD22
DOUBLE C O CG OD1
IMPR N -C CA HN C CA +N O
IMPR CG ND2 CB OD1 CG CB ND2 OD1
IMPR ND2 CG HD21 HD22 ND2 CG HD22 HD21
CMAP -C N CA C N CA C +N
DONOR HN N
DONOR HD21 ND2
DONOR HD22 ND2
ACCEPTOR OD1 CG
ACCEPTOR O C
IC -C CA *N HN 1.3480 124.0500 180.0000 114.4900 0.9992
IC -C N CA C 1.3480 124.0500 180.0000 105.2300 1.5245
IC N CA C +N 1.4510 105.2300 180.0000 117.3800 1.3467
IC +N CA *C O 1.3467 117.3800 180.0000 120.3200 1.2282
IC CA C +N +CA 1.5245 117.3800 180.0000 124.8800 1.4528
IC N C *CA CB 1.4510 105.2300 121.1800 113.0400 1.5627
IC N C *CA HA 1.4510 105.2300 -115.5200 107.6300 1.0848
IC N CA CB CG 1.4510 110.9100 180.0000 114.3000 1.5319
IC CG CA *CB HB1 1.5319 114.3000 119.1700 107.8200 1.1120
IC CG CA *CB HB2 1.5319 114.3000 -123.7400 110.3400 1.1091
IC CA CB CG OD1 1.5627 114.3000 180.0000 122.5600 1.2323
IC OD1 CB *CG ND2 1.2323 122.5600 -179.1900 116.1500 1.3521
IC CB CG ND2 HD21 1.5319 116.1500 -179.2600 117.3500 0.9963
IC HD21 CG *ND2 HD22 0.9963 117.3500 178.0200 120.0500 0.9951
RESI ASP -1.00
GROUP
ATOM N NH1 -0.47 ! |
ATOM HN H 0.31 ! HN-N
ATOM CA CT1 0.07 ! | HB1 OD1
ATOM HA HB 0.09 ! | | //
GROUP ! HA-CA--CB--CG
ATOM CB CT2 -0.28 ! | | \
ATOM HB1 HA 0.09 ! | HB2 OD2(-)
ATOM HB2 HA 0.09 ! O=C
ATOM CG CC 0.62 ! |
ATOM OD1 OC -0.76
ATOM OD2 OC -0.76
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB OD2 CG
BOND N HN N CA C CA C +N
BOND CA HA CB HB1 CB HB2
DOUBLE O C CG OD1
IMPR N -C CA HN C CA +N O
!IMPR OD1 CB OD2 CG
IMPR CG CB OD2 OD1
CMAP -C N CA C N CA C +N
DONOR HN N
ACCEPTOR OD1 CG
ACCEPTOR OD2 CG
ACCEPTOR O C
IC -C CA *N HN 1.3465 125.3100 180.0000 112.9400 0.9966
IC -C N CA C 1.3465 125.3100 180.0000 105.6300 1.5315
IC N CA C +N 1.4490 105.6300 180.0000 117.0600 1.3478
IC +N CA *C O 1.3478 117.0600 180.0000 120.7100 1.2330
IC CA C +N +CA 1.5315 117.0600 180.0000 125.3900 1.4484
IC N C *CA CB 1.4490 105.6300 122.3300 114.1000 1.5619
IC N C *CA HA 1.4490 105.6300 -116.4000 106.7700 1.0841
IC N CA CB CG 1.4490 111.1000 180.0000 112.6000 1.5218
IC CG CA *CB HB1 1.5218 112.6000 119.2200 109.2300 1.1086
IC CG CA *CB HB2 1.5218 112.6000 -121.6100 110.6400 1.1080
IC CA CB CG OD1 1.5619 112.6000 180.0000 117.9900 1.2565
IC OD1 CB *CG OD2 1.2565 117.9900 -170.2300 117.7000 1.2541
RESI CYS 0.00
GROUP
ATOM N NH1 -0.47 ! |
ATOM HN H 0.31 ! HN-N
ATOM CA CT1 0.07 ! | HB1
ATOM HA HB 0.09 ! | |
GROUP ! HA-CA--CB--SG
ATOM CB CT2 -0.11 ! | | \
ATOM HB1 HA 0.09 ! | HB2 HG1
ATOM HB2 HA 0.09 ! O=C
ATOM SG S -0.23 ! |
ATOM HG1 HS 0.16
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA SG CB N HN N CA
BOND C CA C +N CA HA CB HB1
BOND CB HB2 SG HG1
DOUBLE O C
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
DONOR HG1 SG
ACCEPTOR O C
IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982
IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202
IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498
IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306
IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548
IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584
IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837
IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359
IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134
IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124
IC CA CB SG HG1 1.5584 113.8700 176.9600 97.1500 1.3341
RESI GLN 0.00
GROUP
ATOM N NH1 -0.47 ! |
ATOM HN H 0.31 ! HN-N
ATOM CA CT1 0.07 ! | HB1 HG1 OE1 HE21 (cis to OE1)
ATOM HA HB 0.09 ! | | | || /
GROUP ! HA-CA--CB--CG--CD--NE2
ATOM CB CT2 -0.18 ! | | | \
ATOM HB1 HA 0.09 ! | HB2 HG2 HE22 (trans to OE1)
ATOM HB2 HA 0.09 ! O=C
GROUP ! |
ATOM CG CT2 -0.18
ATOM HG1 HA 0.09
ATOM HG2 HA 0.09
GROUP
ATOM CD CC 0.55
ATOM OE1 O -0.55
GROUP
ATOM NE2 NH2 -0.62
ATOM HE21 H 0.32
ATOM HE22 H 0.30
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB CD CG NE2 CD
BOND N HN N CA C CA
BOND C +N CA HA CB HB1 CB HB2 CG HG1
BOND CG HG2 NE2 HE21 NE2 HE22
DOUBLE O C CD OE1
IMPR N -C CA HN C CA +N O
IMPR CD NE2 CG OE1 CD CG NE2 OE1
IMPR NE2 CD HE21 HE22 NE2 CD HE22 HE21
CMAP -C N CA C N CA C +N
DONOR HN N
DONOR HE21 NE2
DONOR HE22 NE2
ACCEPTOR OE1 CD
ACCEPTOR O C
IC -C CA *N HN 1.3477 123.9300 180.0000 114.4500 0.9984
IC -C N CA C 1.3477 123.9300 180.0000 106.5700 1.5180
IC N CA C +N 1.4506 106.5700 180.0000 117.7200 1.3463
IC +N CA *C O 1.3463 117.7200 180.0000 120.5900 1.2291
IC CA C +N +CA 1.5180 117.7200 180.0000 124.3500 1.4461
IC N C *CA CB 1.4506 106.5700 121.9100 111.6800 1.5538
IC N C *CA HA 1.4506 106.5700 -116.8200 107.5300 1.0832
IC N CA CB CG 1.4506 111.4400 180.0000 115.5200 1.5534
IC CG CA *CB HB1 1.5534 115.5200 120.9300 106.8000 1.1147
IC CG CA *CB HB2 1.5534 115.5200 -124.5800 109.3400 1.1140
IC CA CB CG CD 1.5538 115.5200 180.0000 112.5000 1.5320
IC CD CB *CG HG1 1.5320 112.5000 118.6900 110.4100 1.1112
IC CD CB *CG HG2 1.5320 112.5000 -121.9100 110.7400 1.1094
IC CB CG CD OE1 1.5534 112.5000 180.0000 121.5200 1.2294
IC OE1 CG *CD NE2 1.2294 121.5200 179.5700 116.8400 1.3530
IC CG CD NE2 HE21 1.5320 116.8400 -179.7200 116.8600 0.9959
IC HE21 CD *NE2 HE22 0.9959 116.8600 -178.9100 119.8300 0.9943
RESI GLU -1.00
GROUP
ATOM N NH1 -0.47 ! |
ATOM HN H 0.31 ! HN-N
ATOM CA CT1 0.07 ! | HB1 HG1 OE1
ATOM HA HB 0.09 ! | | | //
GROUP ! HA-CA--CB--CG--CD
ATOM CB CT2 -0.18 ! | | | \
ATOM HB1 HA 0.09 ! | HB2 HG2 OE2(-)
ATOM HB2 HA 0.09 ! O=C
GROUP ! |
ATOM CG CT2 -0.28
ATOM HG1 HA 0.09
ATOM HG2 HA 0.09
ATOM CD CC 0.62
ATOM OE1 OC -0.76
ATOM OE2 OC -0.76
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB CD CG OE2 CD
BOND N HN N CA C CA
BOND C +N CA HA CB HB1 CB HB2 CG HG1
BOND CG HG2
DOUBLE O C CD OE1
IMPR N -C CA HN C CA +N O
IMPR CD CG OE2 OE1
CMAP -C N CA C N CA C +N
DONOR HN N
ACCEPTOR OE1 CD
ACCEPTOR OE2 CD
ACCEPTOR O C
IC -C CA *N HN 1.3471 124.4500 180.0000 113.9900 0.9961
IC -C N CA C 1.3471 124.4500 180.0000 107.2700 1.5216
IC N CA C +N 1.4512 107.2700 180.0000 117.2500 1.3501
IC +N CA *C O 1.3501 117.2500 180.0000 121.0700 1.2306
IC CA C +N +CA 1.5216 117.2500 180.0000 124.3000 1.4530
IC N C *CA CB 1.4512 107.2700 121.9000 111.7100 1.5516
IC N C *CA HA 1.4512 107.2700 -118.0600 107.2600 1.0828
IC N CA CB CG 1.4512 111.0400 180.0000 115.6900 1.5557
IC CG CA *CB HB1 1.5557 115.6900 121.2200 108.1600 1.1145
IC CG CA *CB HB2 1.5557 115.6900 -123.6500 109.8100 1.1131
IC CA CB CG CD 1.5516 115.6900 180.0000 115.7300 1.5307
IC CD CB *CG HG1 1.5307 115.7300 117.3800 109.5000 1.1053
IC CD CB *CG HG2 1.5307 115.7300 -121.9600 111.0000 1.1081
IC CB CG CD OE1 1.5557 115.7300 180.0000 114.9900 1.2590
IC OE1 CG *CD OE2 1.2590 114.9900 -179.1000 120.0800 1.2532
RESI GLY 0.00
GROUP
ATOM N NH1 -0.47 ! |
ATOM HN H 0.31 ! N-H
ATOM CA CT2 -0.02 ! |
ATOM HA1 HB 0.09 ! |
ATOM HA2 HB 0.09 ! HA1-CA-HA2
GROUP ! |
ATOM C C 0.51 ! |
ATOM O O -0.51 ! C=O
! |
BOND N HN N CA C CA
BOND C +N CA HA1 CA HA2
DOUBLE O C
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
ACCEPTOR O C
IC -C CA *N HN 1.3475 122.8200 180.0000 115.6200 0.9992
IC -C N CA C 1.3475 122.8200 180.0000 108.9400 1.4971
IC N CA C +N 1.4553 108.9400 180.0000 117.6000 1.3479
IC +N CA *C O 1.3479 117.6000 180.0000 120.8500 1.2289
IC CA C +N +CA 1.4971 117.6000 180.0000 124.0800 1.4560
IC N C *CA HA1 1.4553 108.9400 117.8600 108.0300 1.0814
IC N C *CA HA2 1.4553 108.9400 -118.1200 107.9500 1.0817
PATCHING FIRS GLYP
RESI HSD 0.00 ! neutral HIS, proton on ND1
GROUP
ATOM N NH1 -0.47 ! | HD1 HE1
ATOM HN H 0.31 ! HN-N | /
ATOM CA CT1 0.07 ! | HB1 ND1--CE1
ATOM HA HB 0.09 ! | | / ||
GROUP ! HA-CA--CB--CG ||
ATOM CB CT2 -0.09 ! | | \\ ||
ATOM HB1 HA 0.09 ! | HB2 CD2--NE2
ATOM HB2 HA 0.09 ! O=C |
ATOM ND1 NR1 -0.36 ! | HD2
ATOM HD1 H 0.32
ATOM CG CPH1 -0.05
GROUP
ATOM CE1 CPH2 0.25
ATOM HE1 HR1 0.13
ATOM NE2 NR2 -0.70
ATOM CD2 CPH1 0.22
ATOM HD2 HR3 0.10
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB ND1 CG CE1 ND1
BOND NE2 CD2 N HN N CA
BOND C CA C +N CA HA CB HB1
BOND CB HB2 ND1 HD1 CD2 HD2 CE1 HE1
DOUBLE O C CG CD2 CE1 NE2
IMPR ND1 CG CE1 HD1 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1
IMPR ND1 CE1 CG HD1 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
DONOR HD1 ND1
ACCEPTOR NE2
ACCEPTOR O C
IC -C CA *N HN 1.3475 123.2700 180.0000 115.2100 0.9988
IC -C N CA C 1.3475 123.2700 180.0000 107.7000 1.5166
IC N CA C +N 1.4521 107.7000 180.0000 117.5700 1.3509
IC +N CA *C O 1.3509 117.5700 180.0000 120.2400 1.2273
IC CA C +N +CA 1.5166 117.5700 180.0000 123.7200 1.4545
IC N C *CA CB 1.4521 107.7000 122.4600 109.9900 1.5519
IC N C *CA HA 1.4521 107.7000 -117.4900 107.3700 1.0830
IC N CA CB CG 1.4521 112.1200 180.0000 114.0500 1.5041
IC CG CA *CB HB1 1.5041 114.0500 121.1700 109.0100 1.1118
IC CG CA *CB HB2 1.5041 114.0500 -122.3600 109.5300 1.1121
IC CA CB CG ND1 1.5519 114.0500 90.0000 124.1000 1.3783
IC ND1 CB *CG CD2 1.3783 124.1000 -171.2900 129.6000 1.3597
IC CB CG ND1 CE1 1.5041 124.1000 -173.2100 107.0300 1.3549
IC CB CG CD2 NE2 1.5041 129.6000 171.9900 110.0300 1.3817
IC NE2 ND1 *CE1 HE1 1.3166 111.6300 -179.6300 123.8900 1.0932
IC CE1 CG *ND1 HD1 1.3549 107.0300 -174.6500 126.2600 1.0005
IC NE2 CG *CD2 HD2 1.3817 110.0300 -177.8500 129.6300 1.0834
RESI HSE 0.00 ! neutral His, proton on NE2
GROUP
ATOM N NH1 -0.47 ! | HE1
ATOM HN H 0.31 ! HN-N __ /
ATOM CA CT1 0.07 ! | HB1 ND1--CE1
ATOM HA HB 0.09 ! | | / |
GROUP ! HA-CA--CB--CG |
ATOM CB CT2 -0.08 ! | | \\ |
ATOM HB1 HA 0.09 ! | HB2 CD2--NE2
ATOM HB2 HA 0.09 ! O=C | \
ATOM ND1 NR2 -0.70 ! | HD2 HE2
ATOM CG CPH1 0.22
ATOM CE1 CPH2 0.25
ATOM HE1 HR1 0.13
GROUP
ATOM NE2 NR1 -0.36
ATOM HE2 H 0.32
ATOM CD2 CPH1 -0.05
ATOM HD2 HR3 0.09
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB ND1 CG
BOND NE2 CD2 N HN N CA
BOND C CA C +N NE2 CE1 CA HA CB HB1
BOND CB HB2 NE2 HE2 CD2 HD2 CE1 HE1
DOUBLE O C CD2 CG CE1 ND1
IMPR NE2 CD2 CE1 HE2 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1
IMPR NE2 CE1 CD2 HE2 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
DONOR HE2 NE2
ACCEPTOR ND1
ACCEPTOR O C
IC -C CA *N HN 1.3472 124.1600 180.0000 114.3600 0.9991
IC -C N CA C 1.3472 124.1600 180.0000 106.4300 1.5166
IC N CA C +N 1.4532 106.4300 180.0000 116.9700 1.3446
IC +N CA *C O 1.3446 116.9700 180.0000 120.6800 1.2290
IC CA C +N +CA 1.5166 116.9700 180.0000 124.9500 1.4505
IC N C *CA CB 1.4532 106.4300 123.5200 111.6700 1.5578
IC N C *CA HA 1.4532 106.4300 -116.4900 107.0800 1.0833
IC N CA CB CG 1.4532 112.8200 180.0000 116.9400 1.5109
IC CG CA *CB HB1 1.5109 116.9400 119.8000 107.9100 1.1114
IC CG CA *CB HB2 1.5109 116.9400 -124.0400 109.5000 1.1101
IC CA CB CG ND1 1.5578 116.9400 90.0000 120.1700 1.3859
IC ND1 CB *CG CD2 1.3859 120.1700 -178.2600 129.7100 1.3596
IC CB CG ND1 CE1 1.5109 120.1700 -179.2000 105.2000 1.3170
IC CB CG CD2 NE2 1.5109 129.7100 178.6600 105.8000 1.3782
IC NE2 ND1 *CE1 HE1 1.3539 111.7600 179.6900 124.5800 1.0929
IC CE1 CD2 *NE2 HE2 1.3539 107.1500 -178.6900 125.8600 0.9996
IC NE2 CG *CD2 HD2 1.3782 105.8000 -179.3500 129.8900 1.0809
RESI HSP 1.00 ! Protonated His
GROUP
ATOM N NH1 -0.47 ! | HD1 HE1
ATOM HN H 0.31 ! HN-N | /
ATOM CA CT1 0.07 ! | HB1 ND1--CE1
ATOM HA HB 0.09 ! | | / ||
GROUP ! HA-CA--CB--CG ||
ATOM CB CT2 -0.05 ! | | \\ ||
ATOM HB1 HA 0.09 ! | HB2 CD2--NE2(+)
ATOM HB2 HA 0.09 ! O=C | \
ATOM CD2 CPH1 0.19 ! | HD2 HE2
ATOM HD2 HR1 0.13
ATOM CG CPH1 0.19
GROUP
ATOM NE2 NR3 -0.51
ATOM HE2 H 0.44
ATOM ND1 NR3 -0.51
ATOM HD1 H 0.44
ATOM CE1 CPH2 0.32
ATOM HE1 HR2 0.18
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB ND1 CG CE1 ND1
BOND NE2 CD2 N HN N CA
BOND C CA C +N CA HA CB HB1
BOND CB HB2 ND1 HD1 NE2 HE2 CD2 HD2 CE1 HE1
DOUBLE O C CD2 CG NE2 CE1
IMPR ND1 CG CE1 HD1 ND1 CE1 CG HD1
IMPR NE2 CD2 CE1 HE2 NE2 CE1 CD2 HE2
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
DONOR HD1 ND1
DONOR HE2 NE2
ACCEPTOR O C
IC -C CA *N HN 1.3489 123.9300 180.0000 118.8000 1.0041
IC -C N CA C 1.3489 123.9300 180.0000 112.0300 1.5225
IC N CA C +N 1.4548 112.0300 180.0000 116.4900 1.3464
IC +N CA *C O 1.3464 116.4900 180.0000 121.2000 1.2284
IC CA C +N +CA 1.5225 116.4900 180.0000 124.2400 1.4521
IC N C *CA CB 1.4548 112.0300 125.1300 109.3800 1.5533
IC N C *CA HA 1.4548 112.0300 -119.2000 106.7200 1.0832
IC N CA CB CG 1.4548 112.2500 180.0000 114.1800 1.5168
IC CG CA *CB HB1 1.5168 114.1800 122.5000 108.9900 1.1116
IC CG CA *CB HB2 1.5168 114.1800 -121.5100 108.9700 1.1132
IC CA CB CG ND1 1.5533 114.1800 90.0000 122.9400 1.3718
IC ND1 CB *CG CD2 1.3718 122.9400 -165.2600 128.9300 1.3549
IC CB CG ND1 CE1 1.5168 122.9400 -167.6200 108.9000 1.3262
IC CB CG CD2 NE2 1.5168 128.9300 167.1300 106.9300 1.3727
IC NE2 ND1 *CE1 HE1 1.3256 108.5000 178.3900 125.7600 1.0799
IC CE1 CD2 *NE2 HE2 1.3256 108.8200 -172.9400 125.5200 1.0020
IC CE1 CG *ND1 HD1 1.3262 108.9000 171.4900 126.0900 1.0018
IC NE2 CG *CD2 HD2 1.3727 106.9300 -174.4900 128.4100 1.0867
RESI ILE 0.00
GROUP
ATOM N NH1 -0.47 ! | HG21 HG22
ATOM HN H 0.31 ! HN-N | /
ATOM CA CT1 0.07 ! | CG2--HG23
ATOM HA HB 0.09 ! | /
GROUP ! HA-CA--CB-HB HD1
ATOM CB CT1 -0.09 ! | \ /
ATOM HB HA 0.09 ! | CG1--CD--HD2
GROUP ! O=C / \ \
ATOM CG2 CT3 -0.27 ! | HG11 HG12 HD3
ATOM HG21 HA 0.09
ATOM HG22 HA 0.09
ATOM HG23 HA 0.09
GROUP
ATOM CG1 CT2 -0.18
ATOM HG11 HA 0.09
ATOM HG12 HA 0.09
GROUP
ATOM CD CT3 -0.27
ATOM HD1 HA 0.09
ATOM HD2 HA 0.09
ATOM HD3 HA 0.09
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG1 CB CG2 CB CD CG1
BOND N HN N CA C CA C +N
BOND CA HA CB HB CG1 HG11 CG1 HG12 CG2 HG21
BOND CG2 HG22 CG2 HG23 CD HD1 CD HD2 CD HD3
DOUBLE O C
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
ACCEPTOR O C
IC -C CA *N HN 1.3470 124.1600 180.0000 114.1900 0.9978
IC -C N CA C 1.3470 124.1600 180.0000 106.3500 1.5190
IC N CA C +N 1.4542 106.3500 180.0000 117.9700 1.3465
IC +N CA *C O 1.3465 117.9700 180.0000 120.5900 1.2300
IC CA C +N +CA 1.5190 117.9700 180.0000 124.2100 1.4467
IC N C *CA CB 1.4542 106.3500 124.2200 112.9300 1.5681
IC N C *CA HA 1.4542 106.3500 -115.6300 106.8100 1.0826
IC N CA CB CG1 1.4542 112.7900 180.0000 113.6300 1.5498
IC CG1 CA *CB HB 1.5498 113.6300 114.5500 104.4800 1.1195
IC CG1 CA *CB CG2 1.5498 113.6300 -130.0400 113.9300 1.5452
IC CA CB CG2 HG21 1.5681 113.9300 -171.3000 110.6100 1.1100
IC HG21 CB *CG2 HG22 1.1100 110.6100 119.3500 110.9000 1.1102
IC HG21 CB *CG2 HG23 1.1100 110.6100 -120.0900 110.9700 1.1105
IC CA CB CG1 CD 1.5681 113.6300 180.0000 114.0900 1.5381
IC CD CB *CG1 HG11 1.5381 114.0900 122.3600 109.7800 1.1130
IC CD CB *CG1 HG12 1.5381 114.0900 -120.5900 108.8900 1.1141
IC CB CG1 CD HD1 1.5498 114.0900 -176.7800 110.3100 1.1115
IC HD1 CG1 *CD HD2 1.1115 110.3100 119.7500 110.6500 1.1113
IC HD1 CG1 *CD HD3 1.1115 110.3100 -119.7000 111.0200 1.1103
RESI LEU 0.00
GROUP
ATOM N NH1 -0.47 ! | HD11 HD12
ATOM HN H 0.31 ! HN-N | /
ATOM CA CT1 0.07 ! | HB1 CD1--HD13
ATOM HA HB 0.09 ! | | /
GROUP ! HA-CA--CB--CG-HG
ATOM CB CT2 -0.18 ! | | \
ATOM HB1 HA 0.09 ! | HB2 CD2--HD23
ATOM HB2 HA 0.09 ! O=C | \
GROUP ! | HD21 HD22
ATOM CG CT1 -0.09
ATOM HG HA 0.09
GROUP
ATOM CD1 CT3 -0.27
ATOM HD11 HA 0.09
ATOM HD12 HA 0.09
ATOM HD13 HA 0.09
GROUP
ATOM CD2 CT3 -0.27
ATOM HD21 HA 0.09
ATOM HD22 HA 0.09
ATOM HD23 HA 0.09
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB CD1 CG CD2 CG
BOND N HN N CA C CA C +N
BOND CA HA CB HB1 CB HB2 CG HG CD1 HD11
BOND CD1 HD12 CD1 HD13 CD2 HD21 CD2 HD22 CD2 HD23
DOUBLE O C
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
ACCEPTOR O C
IC -C CA *N HN 1.3474 124.3100 180.0000 114.2600 0.9979
IC -C N CA C 1.3474 124.3100 180.0000 106.0500 1.5184
IC N CA C +N 1.4508 106.0500 180.0000 117.9300 1.3463
IC +N CA *C O 1.3463 117.9300 180.0000 120.5600 1.2299
IC CA C +N +CA 1.5184 117.9300 180.0000 124.2600 1.4467
IC N C *CA CB 1.4508 106.0500 121.5200 112.1200 1.5543
IC N C *CA HA 1.4508 106.0500 -116.5000 107.5700 1.0824
IC N CA CB CG 1.4508 111.1900 180.0000 117.4600 1.5472
IC CG CA *CB HB1 1.5472 117.4600 120.9800 107.1700 1.1145
IC CG CA *CB HB2 1.5472 117.4600 -124.6700 108.9800 1.1126
IC CA CB CG CD1 1.5543 117.4600 180.0000 110.4800 1.5361
IC CD1 CB *CG CD2 1.5361 110.4800 120.0000 112.5700 1.5360
IC CD1 CD2 *CG HG 1.5361 110.2600 120.0000 108.0200 1.1168
IC CB CG CD1 HD11 1.5472 110.4800 177.3300 110.5400 1.1111
IC HD11 CG *CD1 HD12 1.1111 110.5400 119.9600 110.6200 1.1112
IC HD11 CG *CD1 HD13 1.1111 110.5400 -119.8500 110.6900 1.1108
IC CB CG CD2 HD21 1.5472 112.5700 178.9600 110.3200 1.1116
IC HD21 CG *CD2 HD22 1.1116 110.3200 119.7100 111.6900 1.1086
IC HD21 CG *CD2 HD23 1.1116 110.3200 -119.6100 110.4900 1.1115
RESI LYS 1.00
GROUP
ATOM N NH1 -0.47 ! |
ATOM HN H 0.31 ! HN-N
ATOM CA CT1 0.07 ! | HB1 HG1 HD1 HE1 HZ1
ATOM HA HB 0.09 ! | | | | | /
GROUP ! HA-CA--CB--CG--CD--CE--NZ--HZ2
ATOM CB CT2 -0.18 ! | | | | | \
ATOM HB1 HA 0.09 ! | HB2 HG2 HD2 HE2 HZ3
ATOM HB2 HA 0.09 ! O=C
GROUP ! |
ATOM CG CT2 -0.18
ATOM HG1 HA 0.09
ATOM HG2 HA 0.09
GROUP
ATOM CD CT2 -0.18
ATOM HD1 HA 0.09
ATOM HD2 HA 0.09
GROUP
ATOM CE CT2 0.21
ATOM HE1 HA 0.05
ATOM HE2 HA 0.05
ATOM NZ NH3 -0.30
ATOM HZ1 HC 0.33
ATOM HZ2 HC 0.33
ATOM HZ3 HC 0.33
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB CD CG CE CD NZ CE
BOND N HN N CA C CA
BOND C +N CA HA CB HB1 CB HB2 CG HG1
BOND CG HG2 CD HD1 CD HD2 CE HE1 CE HE2
DOUBLE O C
BOND NZ HZ1 NZ HZ2 NZ HZ3
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
DONOR HZ1 NZ
DONOR HZ2 NZ
DONOR HZ3 NZ
ACCEPTOR O C
IC -C CA *N HN 1.3482 123.5700 180.0000 115.1100 0.9988
IC -C N CA C 1.3482 123.5700 180.0000 107.2900 1.5187
IC N CA C +N 1.4504 107.2900 180.0000 117.2700 1.3478
IC +N CA *C O 1.3478 117.2700 180.0000 120.7900 1.2277
IC CA C +N +CA 1.5187 117.2700 180.0000 124.9100 1.4487
IC N C *CA CB 1.4504 107.2900 122.2300 111.3600 1.5568
IC N C *CA HA 1.4504 107.2900 -116.8800 107.3600 1.0833
IC N CA CB CG 1.4504 111.4700 180.0000 115.7600 1.5435
IC CG CA *CB HB1 1.5435 115.7600 120.9000 107.1100 1.1146
IC CG CA *CB HB2 1.5435 115.7600 -124.4800 108.9900 1.1131
IC CA CB CG CD 1.5568 115.7600 180.0000 113.2800 1.5397
IC CD CB *CG HG1 1.5397 113.2800 120.7400 109.1000 1.1138
IC CD CB *CG HG2 1.5397 113.2800 -122.3400 108.9900 1.1143
IC CB CG CD CE 1.5435 113.2800 180.0000 112.3300 1.5350
IC CE CG *CD HD1 1.5350 112.3300 122.2500 108.4100 1.1141
IC CE CG *CD HD2 1.5350 112.3300 -121.5900 108.1300 1.1146
IC CG CD CE NZ 1.5397 112.3300 180.0000 110.4600 1.4604
IC NZ CD *CE HE1 1.4604 110.4600 119.9100 110.5100 1.1128
IC NZ CD *CE HE2 1.4604 110.4600 -120.0200 110.5700 1.1123
IC CD CE NZ HZ1 1.5350 110.4600 179.9200 110.0200 1.0404
IC HZ1 CE *NZ HZ2 1.0404 110.0200 120.2700 109.5000 1.0402
IC HZ1 CE *NZ HZ3 1.0404 110.0200 -120.1300 109.4000 1.0401
RESI MET 0.00
GROUP
ATOM N NH1 -0.47 ! |
ATOM HN H 0.31 ! HN-N
ATOM CA CT1 0.07 ! | HB1 HG1 HE1
ATOM HA HB 0.09 ! | | | |
GROUP ! HA-CA--CB--CG--SD--CE--HE3
ATOM CB CT2 -0.18 ! | | | |
ATOM HB1 HA 0.09 ! | HB2 HG2 HE2
ATOM HB2 HA 0.09 ! O=C
GROUP ! |
ATOM CG CT2 -0.14
ATOM HG1 HA 0.09
ATOM HG2 HA 0.09
ATOM SD S -0.09
ATOM CE CT3 -0.22
ATOM HE1 HA 0.09
ATOM HE2 HA 0.09
ATOM HE3 HA 0.09
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB SD CG CE SD
BOND N HN N CA C CA C +N
BOND CA HA CB HB1 CB HB2 CG HG1 CG HG2
BOND CE HE1 CE HE2 CE HE3
DOUBLE O C
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
ACCEPTOR O C
IC -C CA *N HN 1.3478 124.2100 180.0000 114.3900 0.9978
IC -C N CA C 1.3478 124.2100 180.0000 106.3100 1.5195
IC N CA C +N 1.4510 106.3100 180.0000 117.7400 1.3471
IC +N CA *C O 1.3471 117.7400 180.0000 120.6400 1.2288
IC CA C +N +CA 1.5195 117.7400 180.0000 124.5200 1.4471
IC N C *CA CB 1.4510 106.3100 121.6200 111.8800 1.5546
IC N C *CA HA 1.4510 106.3100 -116.9800 107.5700 1.0832
IC N CA CB CG 1.4510 111.2500 180.0000 115.9200 1.5460
IC CG CA *CB HB1 1.5460 115.9200 120.5600 106.9000 1.1153
IC CG CA *CB HB2 1.5460 115.9200 -124.8000 109.3800 1.1129
IC CA CB CG SD 1.5546 115.9200 180.0000 110.2800 1.8219
IC SD CB *CG HG1 1.8219 110.2800 120.5000 110.3400 1.1106
IC SD CB *CG HG2 1.8219 110.2800 -121.1600 109.6400 1.1119
IC CB CG SD CE 1.5460 110.2800 180.0000 98.9400 1.8206
IC CG SD CE HE1 1.8219 98.9400 -179.4200 110.9100 1.1111
IC HE1 SD *CE HE2 1.1111 110.9100 119.9500 111.0300 1.1115
IC HE1 SD *CE HE3 1.1111 110.9100 -119.9500 111.0900 1.1112
RESI PHE 0.00
GROUP
ATOM N NH1 -0.47 ! | HD1 HE1
ATOM HN H 0.31 ! HN-N | |
ATOM CA CT1 0.07 ! | HB1 CD1--CE1
ATOM HA HB 0.09 ! | | // \\
GROUP ! HA-CA--CB--CG CZ--HZ
ATOM CB CT2 -0.18 ! | | \ __ /
ATOM HB1 HA 0.09 ! | HB2 CD2--CE2
ATOM HB2 HA 0.09 ! O=C | |
GROUP ! | HD2 HE2
ATOM CG CA 0.00
GROUP
ATOM CD1 CA -0.115
ATOM HD1 HP 0.115
GROUP
ATOM CE1 CA -0.115
ATOM HE1 HP 0.115
GROUP
ATOM CZ CA -0.115
ATOM HZ HP 0.115
GROUP
ATOM CD2 CA -0.115
ATOM HD2 HP 0.115
GROUP
ATOM CE2 CA -0.115
ATOM HE2 HP 0.115
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CB CA CG CB CD2 CG CE1 CD1
BOND CZ CE2 N HN
BOND N CA C CA C +N CA HA
BOND CB HB1 CB HB2 CD1 HD1 CD2 HD2 CE1 HE1
DOUBLE O C CD1 CG CZ CE1 CE2 CD2
BOND CE2 HE2 CZ HZ
IMPR N -C CA HN C CA +N O
CMAP -C N CA C N CA C +N
DONOR HN N
ACCEPTOR O C
IC -C CA *N HN 1.3476 123.8900 180.0000 114.4700 0.9987
IC -C N CA C 1.3476 123.8900 180.0000 106.3800 1.5229
IC N CA C +N 1.4504 106.3800 180.0000 117.6500 1.3483
IC +N CA *C O 1.3483 117.6500 180.0000 120.4900 1.2287
IC CA C +N +CA 1.5229 117.6500 180.0000 124.1000 1.4523
IC N C *CA CB 1.4504 106.3800 122.4900 112.4500 1.5594
IC N C *CA HA 1.4504 106.3800 -115.6300 107.0500 1.0832
IC N CA CB CG 1.4504 111.6300 180.0000 112.7600 1.5109
IC CG CA *CB HB1 1.5109 112.7600 118.2700 109.1000 1.1119
IC CG CA *CB HB2 1.5109 112.7600 -123.8300 111.1100 1.1113
IC CA CB CG CD1 1.5594 112.7600 90.0000 120.3200 1.4059
IC CD1 CB *CG CD2 1.4059 120.3200 -177.9600 120.7600 1.4062
IC CB CG CD1 CE1 1.5109 120.3200 -177.3700 120.6300 1.4006
IC CE1 CG *CD1 HD1 1.4006 120.6300 179.7000 119.6500 1.0814
IC CB CG CD2 CE2 1.5109 120.7600 177.2000 120.6200 1.4002
IC CE2 CG *CD2 HD2 1.4002 120.6200 -178.6900 119.9900 1.0811
IC CG CD1 CE1 CZ 1.4059 120.6300 -0.1200 119.9300 1.4004
IC CZ CD1 *CE1 HE1 1.4004 119.9300 -179.6900 120.0100 1.0808
IC CZ CD2 *CE2 HE2 1.4000 119.9600 -179.9300 119.8700 1.0811
IC CE1 CE2 *CZ HZ 1.4004 119.9800 179.5100 119.9700 1.0807
RESI PRO 0.00
GROUP ! HD1 HD2
ATOM N N -0.29 ! | \ /
ATOM CD CP3 0.00 ! N---CD HG1 ATOM CA CP1 0.02
ATOM HD1 HA 0.09 ! | \ /
ATOM HD2 HA 0.09 ! | CG
ATOM CA CP1 0.02 ! | / \
ATOM HA HB 0.09 ! HA-CA--CB HG2
GROUP ! | / \
ATOM CB CP2 -0.18 ! | HB1 HB2
ATOM HB1 HA 0.09 ! O=C
ATOM HB2 HA 0.09 ! |
GROUP
ATOM CG CP2 -0.18
ATOM HG1 HA 0.09
ATOM HG2 HA 0.09
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND C CA C +N
BOND N CA CA CB CB CG CG CD N CD
BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB
DOUBLE O C
IMPR N -C CA CD
IMPR C CA +N O
CMAP -C N CA C N CA C +N
ACCEPTOR O C
IC -C CA *N CD 1.3366 122.9400 178.5100 112.7500 1.4624
IC -C N CA C 1.3366 122.9400 -76.1200 110.8600 1.5399
IC N CA C +N 1.4585 110.8600 180.0000 114.7500 1.3569
IC +N CA *C O 1.3569 114.7500 177.1500 120.4600 1.2316
IC CA C +N +CA 1.5399 116.1200 180.0000 124.8900 1.4517
IC N C *CA CB 1.4585 110.8600 113.7400 111.7400 1.5399
IC N C *CA HA 1.4585 110.8600 -122.4000 109.0900 1.0837
IC N CA CB CG 1.4585 102.5600 31.6100 104.3900 1.5322
IC CA CB CG CD 1.5399 104.3900 -34.5900 103.2100 1.5317
IC N CA CB HB1 1.4585 102.5600 -84.9400 109.0200 1.1131
IC N CA CB HB2 1.4585 102.5600 153.9300 112.7400 1.1088
IC CA CB CG HG1 1.5399 104.3900 -156.7200 112.9500 1.1077
IC CA CB CG HG2 1.5399 104.3900 81.2600 109.2200 1.1143
IC CB CG CD HD1 1.5322 103.2100 -93.5500 110.0300 1.1137
IC CB CG CD HD2 1.5322 103.2100 144.5200 110.0000 1.1144
PATCHING FIRS PROP
RESI SER 0.00
GROUP
ATOM N NH1 -0.47 ! |
ATOM HN H 0.31 ! HN-N
ATOM CA CT1 0.07 ! | HB1
ATOM HA HB 0.09 ! | |
GROUP ! HA-CA--CB--OG
ATOM CB CT2 0.05 ! | | \