3437 lines
177 KiB
Promela
3437 lines
177 KiB
Promela
*>>>> CHARMM36 All-Hydrogen Parameter File for Proteins <<<<<<<<<<
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*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<<
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*>>>>>>>>>>>>>>>>>>>>>>>>>> Jan. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<<
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* All comments to the CHARMM web site: www.charmm.org
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* parameter set discussion forum
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*
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!references
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!
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!Huang, J., Rauscher, S., Nawrocki, G., Ran, T., Feig, M, de Groot, B.L.,
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!Grubmuller, H., and MacKerell, A.D., Jr., "CHARMM36m: An Improved Force
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!Field for Folded and Intrinsically Disordered Proteins,"
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!Nature Methods, 14:71-73, 2016, PMC5199616
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!
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!Robert B. Best, R.B., Xiao Zhu, X., Shim, J., Lopes, P.
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!Mittal, J., Feig, M. and MacKerell, A.D., Jr. "Optimization of the
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!additive CHARMM all-atom protein force field targeting improved
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!sampling of the backbone phi, psi and sidechain chi1 and chi2
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!dihedral angles," Journal of Chemical Theory and Computation, 8:
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!3257-3273, 2012, 10.1021/ct300400x, PMC3549273
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!
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!MacKerell, A.D., Jr., Feig, M. and Brooks, III, C.L. "Improved
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!treatment of the protein backbone in empirical force fields," Journal
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!of the American Chemical Society, 126: 698-699, 2004
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!
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!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.;
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!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.;
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!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos,
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!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III,
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!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.;
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!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom
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!empirical potential for molecular modeling and dynamics Studies of
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!proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616.
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ATOMS
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MASS -1 H 1.00800 ! polar H
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MASS -1 HC 1.00800 ! N-ter H
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MASS -1 HA 1.00800 ! nonpolar H
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MASS -1 HP 1.00800 ! aromatic H
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MASS -1 HB1 1.00800 ! backbone H
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MASS -1 HB2 1.00800 ! aliphatic backbone H, to CT2
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MASS -1 HR1 1.00800 ! his he1, (+) his HG,HD2
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MASS -1 HR2 1.00800 ! (+) his HE1
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MASS -1 HR3 1.00800 ! neutral his HG, HD2
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MASS -1 HS 1.00800 ! thiol hydrogen
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MASS -1 HE1 1.00800 ! for alkene; RHC=CR
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MASS -1 HE2 1.00800 ! for alkene; H2C=CR
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MASS -1 HA1 1.00800 ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
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MASS -1 HA2 1.00800 ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
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MASS -1 HA3 1.00800 ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
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MASS -1 C 12.01100 ! carbonyl C, peptide backbone
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MASS -1 CA 12.01100 ! aromatic C
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MASS -1 CT 12.01100 ! aliphatic sp3 C, new LJ params, no hydrogens, see retinol stream file for parameters
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MASS -1 CT1 12.01100 ! aliphatic sp3 C for CH
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MASS -1 CT2 12.01100 ! aliphatic sp3 C for CH2
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MASS -1 CT2A 12.01100 ! from CT2 (GLU, HSP chi1/chi2 fitting) 05282010, zhu
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MASS -1 CT3 12.01100 ! aliphatic sp3 C for CH3
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MASS -1 CPH1 12.01100 ! his CG and CD2 carbons
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MASS -1 CPH2 12.01100 ! his CE1 carbon
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MASS -1 CPT 12.01100 ! trp C between rings
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MASS -1 CY 12.01100 ! TRP C in pyrrole ring
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MASS -1 CP1 12.01100 ! tetrahedral C (proline CA)
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MASS -1 CP2 12.01100 ! tetrahedral C (proline CB/CG)
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MASS -1 CP3 12.01100 ! tetrahedral C (proline CD)
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MASS -1 CC 12.01100 ! carbonyl C, asn,asp,gln,glu,cter,ct2
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MASS -1 CD 12.01100 ! carbonyl C, pres aspp,glup,ct1
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MASS -1 CS 12.01100 ! thiolate carbon
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MASS -1 CE1 12.01100 ! for alkene; RHC=CR
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MASS -1 CE2 12.01100 ! for alkene; H2C=CR
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MASS -1 CAI 12.01100 ! aromatic C next to CPT in trp
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MASS -1 C3 12.01100 ! cyclopropane carbon
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MASS -1 N 14.00700 ! proline N
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MASS -1 NR1 14.00700 ! neutral his protonated ring nitrogen
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MASS -1 NR2 14.00700 ! neutral his unprotonated ring nitrogen
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MASS -1 NR3 14.00700 ! charged his ring nitrogen
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MASS -1 NH1 14.00700 ! peptide nitrogen
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MASS -1 NH2 14.00700 ! amide nitrogen
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MASS -1 NH3 14.00700 ! ammonium nitrogen
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MASS -1 NC2 14.00700 ! guanidinium nitrogen
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MASS -1 NY 14.00700 ! TRP N in pyrrole ring
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MASS -1 NP 14.00700 ! Proline ring NH2+ (N-terminal)
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MASS -1 O 15.99900 ! carbonyl oxygen
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MASS -1 OB 15.99900 ! carbonyl oxygen in acetic acid
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MASS -1 OC 15.99900 ! carboxylate oxygen
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MASS -1 OH1 15.99900 ! hydroxyl oxygen
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MASS -1 OS 15.99940 ! ester oxygen
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MASS -1 S 32.06000 ! sulphur
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MASS -1 SM 32.06000 ! sulfur C-S-S-C type
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MASS -1 SS 32.06000 ! thiolate sulfur
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BONDS
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!
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!V(bond) = Kb(b - b0)**2
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!
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!Kb: kcal/mole/A**2
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!b0: A
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!
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!atom type Kb b0
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!
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NH2 CT1 240.000 1.4550 ! From LSN NH2-CT2
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!
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!Indole/Tryptophan
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CA CAI 305.000 1.3750 ! from CA CA
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CAI CAI 305.000 1.3750 ! atm, methylindole, fit CCDSS
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CPT CA 300.000 1.3600 ! atm, methylindole, fit CCDSS
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CPT CAI 300.000 1.3600 ! atm, methylindole, fit CCDSS
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CPT CPT 360.000 1.3850 ! atm, methylindole, fit CCDSS
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CY CA 350.000 1.3650 ! trj, adm jr., 5/08/91, indole CCDB structure search
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CY CAI 350.000 1.3650 ! from CY CA
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CY CPT 350.000 1.4300 ! atm, methylindole, fit CDS data
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CY CT3 375.000 1.4920 ! atm, methylindole, fit CDS data
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CY CT2 375.000 1.4920 ! atm, methylindole, fit CDS data
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HP CAI 340.000 1.0800 ! from HP CA
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HP CY 350.000 1.0800 ! trp, adm jr., 12/30/91
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NY CA 270.000 1.3700 ! trp, adm jr., 12/30/91
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NY CPT 270.000 1.3700 ! atm, methylindole, from CCDS 1/17/04
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NY H 537.500 0.9760 ! atm, methylindole, 1/17/04
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CA CA 305.000 1.3750 ! ALLOW ARO
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! benzene, JES 8/25/89
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CE1 CE1 440.000 1.3400 !
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! for butene; from propene, yin/adm jr., 12/95
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CE1 CE2 500.000 1.3420 !
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! for propene, yin/adm jr., 12/95
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CE1 CT2 365.000 1.5020 !
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! for butene; from propene, yin/adm jr., 12/95
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CE1 CT3 383.000 1.5040 !
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! for butene, yin/adm jr., 12/95
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CE2 CE2 510.000 1.3300 !
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! for ethene, yin/adm jr., 12/95
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CP1 C 250.000 1.4900 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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CP1 CC 250.000 1.4900 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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CP1 CD 200.000 1.4900 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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CP2 CP1 222.500 1.5270 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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CP2 CP2 222.500 1.5370 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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CP3 CP2 222.500 1.5370 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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CPH1 CPH1 410.000 1.3600 ! ALLOW ARO
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! histidine, adm jr., 6/27/90
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CT1 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO
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! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
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CT1 CC 200.000 1.5220 ! ALLOW POL
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! adm jr. 4/05/91, for asn,asp,gln,glu and cters
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CT1 CD 200.000 1.5220 ! ALLOW POL
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! adm jr. 5/02/91, acetic acid pure solvent
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CT1 CT1 222.500 1.5000 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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CT2 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO
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! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
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CT2 CA 230.000 1.4900 ! ALLOW ALI ARO
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! phe,tyr, JES 8/25/89
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CT2 CC 200.000 1.5220 ! ALLOW POL
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! adm jr. 4/05/91, for asn,asp,gln,glu and cters
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CT2 CD 200.000 1.5220 ! ALLOW POL
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! adm jr. 5/02/91, acetic acid pure solvent
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CT2 CPH1 229.630 1.5000 ! ALLOW ARO
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! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
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CT2 CT1 222.500 1.5380 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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CT2 CT2 222.500 1.5300 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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CT3 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO
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! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
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CT3 CA 230.000 1.4900 ! ALLOW ALI ARO
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! toluene, adm jr. 3/7/92
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CT3 CC 200.000 1.5220 ! ALLOW POL
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! adm jr. 4/05/91, for asn,asp,gln,glu and cters
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CT3 CD 200.000 1.5220 ! ALLOW POL
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! adm jr. 5/02/91, acetic acid pure solvent
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CT3 CPH1 229.630 1.5000 ! ALLOW ARO
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! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
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CT3 CS 190.000 1.5310 ! ALLOW SUL
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! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
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CT3 CT1 222.500 1.5380 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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CT3 CT2 222.500 1.5280 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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CT3 CT3 222.500 1.5300 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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H CD 330.000 1.1100 ! ALLOW PEP POL ARO
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! adm jr. 5/02/91, acetic acid pure solvent
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HA1 CC 317.130 1.1000 ! ALLOW POL
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! adm jr., 5/13/91, formamide geometry and vibrations
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HA2 CP2 309.000 1.1110 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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HA2 CP3 309.000 1.1110 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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HA2 CS 300.000 1.1110 ! ALLOW SUL
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! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
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HA3 CS 300.000 1.1110 ! ALLOW SUL
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! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
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HA1 CT1 309.000 1.1110 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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HA2 CT2 309.000 1.1110 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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HA3 CT3 322.000 1.1110 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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!HA CY 330.000 1.0800 ! ALLOW ARO
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! JWK 05/14/91 new r0 from indole
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HE1 CE1 360.500 1.1000 !
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! for propene, yin/adm jr., 12/95
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HE2 CE2 365.000 1.1000 !
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! for ethene, yin/adm jr., 12/95
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HB1 CP1 330.000 1.0800 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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HB1 CT1 330.000 1.0800 ! ALLOW PEP
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! Alanine Dipeptide ab initio calc's (LK)
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HB2 CT2 330.000 1.0800 ! ALLOW PEP
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! Alanine Dipeptide ab initio calc's (LK)
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!HB3 CT3 330.000 1.0800 ! ALLOW PEP
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! Alanine Dipeptide ab initio calc's (LK)
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HP CA 340.000 1.0800 ! ALLOW ARO
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! phe,tyr JES 8/25/89
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HR1 CPH1 375.000 1.0830 ! ALLOW ARO
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! his, adm jr., 6/27/90
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HR1 CPH2 340.000 1.0900 ! ALLOW ARO
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! his, adm jr., 6/28/29
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HR2 CPH2 333.000 1.0700 ! ALLOW ARO
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! his, adm jr., 6/27/90
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HR3 CPH1 365.000 1.0830 ! ALLOW ARO
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! adm jr., 3/24/92, maintain old aliphatic H VDW params
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N C 260.000 1.3000 ! ALLOW PEP POL ARO PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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N CP1 320.000 1.4340 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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N CP3 320.000 1.4550 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
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NC2 C 450.000 1.3650 ! ALLOW PEP POL ARO
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! mp2/6-311g** mgua vib. data, adm jr., 1/04
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NC2 CT2 390.000 1.4900 ! ALLOW ALI POL
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! mp2/6-311g** mgua vib. data, adm jr., 1/04
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NC2 CT3 390.000 1.4900 ! ALLOW ALI POL
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! mp2/6-311g** mgua vib. data, adm jr., 1/04
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NC2 HC 455.000 1.0000 ! ALLOW POL
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! 405.0->455.0 GUANIDINIUM (KK)
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NH1 C 370.000 1.3450 ! ALLOW PEP POL ARO
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! Alanine Dipeptide ab initio calc's (LK)
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NH1 CT1 320.000 1.4300 ! ALLOW ALI PEP POL ARO
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! NMA Gas & Liquid Phase IR Spectra (LK)
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NH1 CT2 320.000 1.4300 ! ALLOW ALI PEP POL ARO
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! NMA Gas & Liquid Phase IR Spectra (LK)
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NH1 CT3 320.000 1.4300 ! ALLOW ALI PEP POL ARO
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! NMA Gas & Liquid Phase IR Spectra (LK)
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NH1 H 440.000 0.9970 ! ALLOW PEP POL ARO
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! Alanine Dipeptide ab initio calc's (LK)
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NH1 HC 405.000 0.9800 ! ALLOW PEP POL ARO
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! (DS)
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NH2 CC 430.000 1.3600 ! ALLOW PEP POL ARO
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! adm jr. 4/10/91, acetamide
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NH2 CT2 240.000 1.4550
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! from NH2 CT3, neutral glycine, adm jr.
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NH2 CT3 240.000 1.4550 ! ALLOW POL
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! methylamine geom/freq, adm jr., 6/2/92
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NH2 H 480.000 1.0000 ! ALLOW POL
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! adm jr. 8/13/90 acetamide geometry and vibrations
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NH2 HC 460.000 1.0000 ! ALLOW POL
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! methylamine geom/freq, adm jr., 6/2/92
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NH3 CT1 200.000 1.4800 ! ALLOW ALI POL
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! new stretch and bend; methylammonium (KK 03/10/92)
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NH3 CT2 200.000 1.4800 ! ALLOW ALI POL
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! new stretch and bend; methylammonium (KK 03/10/92)
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NH3 CT3 200.000 1.4800 ! ALLOW ALI POL
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! new stretch and bend; methylammonium (KK 03/10/92)
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NH3 HC 403.000 1.0400 ! ALLOW POL
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! new stretch and bend; methylammonium (KK 03/10/92)
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NP CP1 320.000 1.4850 ! ALLOW PRO
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|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
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NP CP3 320.000 1.5020 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
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NP HC 460.000 1.0060 ! ALLOW PRO
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! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NR1 CPH1 400.000 1.3800 ! ALLOW ARO
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|
! his, ADM JR., 7/20/89
|
|
NR1 CPH2 400.000 1.3600 ! ALLOW ARO
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|
! his, ADM JR., 7/20/89
|
|
NR1 H 466.000 1.0000 ! ALLOW ARO
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! his, ADM JR., 7/20/89
|
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NR2 CPH1 400.000 1.3800 ! ALLOW ARO
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! his, ADM JR., 7/20/89
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NR2 CPH2 400.000 1.3200 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
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|
NR3 CPH1 380.000 1.3700 ! ALLOW ARO
|
|
! his, adm jr., 6/28/90
|
|
NR3 CPH2 380.000 1.3200 ! ALLOW ARO
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! his, adm jr., 6/27/90
|
|
NR3 H 453.000 1.0000 ! ALLOW ARO
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|
! his, adm jr., 6/27/90
|
|
O C 620.000 1.2300 ! ALLOW PEP POL ARO
|
|
! Peptide geometry, condensed phase (LK)
|
|
O CC 650.000 1.2300 ! ALLOW PEP POL ARO
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|
! adm jr. 4/10/91, acetamide
|
|
OB CC 750.000 1.2200 ! ALLOW PEP POL ARO
|
|
! adm jr., 10/17/90, acetic acid vibrations and geom.
|
|
OB CD 750.000 1.2200 ! ALLOW PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
OC CA 525.000 1.2600 ! ALLOW PEP POL ARO ION
|
|
! adm jr. 8/27/91, phenoxide
|
|
OC CC 525.000 1.2600 ! ALLOW PEP POL ARO ION
|
|
! adm jr. 7/23/91, acetic acid
|
|
OC CT2 450.000 1.3300 ! ALLOW ALC
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! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
|
|
OC CT3 450.000 1.3300 ! ALLOW ALC
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! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
|
|
OH1 CA 334.300 1.4110 ! ALLOW ARO ALC
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|
! MeOH, EMB 10/10/89,
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|
OH1 CD 230.000 1.4000 ! ALLOW PEP POL ARO ALC
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
OH1 CT1 428.000 1.4200 ! ALLOW ALI ALC ARO
|
|
! methanol vib fit EMB 11/21/89
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|
OH1 CT2 428.000 1.4200 ! ALLOW ALI ALC ARO
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! methanol vib fit EMB 11/21/89
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OH1 CT3 428.000 1.4200 ! ALLOW ALI ALC ARO
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|
! methanol vib fit EMB 11/21/89
|
|
OH1 H 545.000 0.9600 ! ALLOW ALC ARO
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! EMB 11/21/89 methanol vib fit
|
|
OS CD 150.000 1.3340 ! ALLOW POL PEP
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! adm jr. 5/02/91, acetic acid pure solvent
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|
OS CT3 340.000 1.4300 ! ALLOW POL PEP
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! adm jr., 4/05/91, for PRES CT1 from methylacetate
|
|
S CT2 198.000 1.8180 ! ALLOW ALI SUL ION
|
|
! fitted to C-S s 9/26/92 (FL)
|
|
S CT3 240.000 1.8160 ! ALLOW ALI SUL ION
|
|
! fitted to C-S s 9/26/92 (FL)
|
|
S HS 275.000 1.3250 ! ALLOW SUL ION
|
|
! methanethiol pure solvent, adm jr., 6/22/92
|
|
SM CT2 214.000 1.8160 ! ALLOW SUL ION
|
|
! improved CSSC surface in DMDS 5/15/92 (FL)
|
|
SM CT3 214.000 1.8160 ! ALLOW SUL ION
|
|
! improved CSSC surface in DMDS 5/15/92 (FL)
|
|
SM SM 173.000 2.0290 ! ALLOW SUL ION
|
|
! improved CSSC surface in DMDS 5/15/92 (FL)
|
|
SS CS 205.000 1.8360 ! ALLOW SUL
|
|
! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HR1 CD 330.000 1.1100 ! acetaldehyde, benzaldehyde, 3ALP
|
|
O CD 720.000 1.2050 ! acetaldehyde, benzaldehyde, 3ALP. from stream/toppar_all27_na_bkb_modifications.str
|
|
CT2A CT1 222.500 1.5380 ! from CT2 CT1, Zhu
|
|
CT2 CT2A 222.500 1.5300 ! from CT2 CT2, Zhu
|
|
CT2A HA2 309.000 1.1110 ! from HA2 CT2, Zhu
|
|
CT2A CPH1 229.630 1.5000 ! from CT2 CPH1, Zhu
|
|
!ASP, CT2->CT2A
|
|
CT2A CC 200.000 1.5220 ! from CT2 CC, jshim
|
|
! RESI CYSM and PRES CYSD
|
|
CT1 CS 190.000 1.5380 ! from CT3 CS but lengthened; compare CT3 CT2 with CT2 CT1; kevo
|
|
|
|
ANGLES
|
|
!
|
|
!V(angle) = Ktheta(Theta - Theta0)**2
|
|
!
|
|
!V(Urey-Bradley) = Kub(S - S0)**2
|
|
!
|
|
!Ktheta: kcal/mole/rad**2
|
|
!Theta0: degrees
|
|
!Kub: kcal/mole/A**2 (Urey-Bradley)
|
|
!S0: A
|
|
!
|
|
!atom types Ktheta Theta0 Kub S0
|
|
!
|
|
H NH2 CT1 50.000 111.00 ! From LSN HC-NH2-CT2
|
|
H NH2 CT2 50.000 111.00 ! From LSN HC-NH2-CT2, Neutral Gly Nterminus
|
|
NH2 CT1 CT1 67.700 110.00 ! From LSN NH2-CT2-CT2
|
|
NH2 CT1 CT2 67.700 110.00 ! From LSN NH2-CT2-CT2
|
|
NH2 CT1 CT2A 67.700 110.00 ! From LSN NH2-CT2-CT2
|
|
NH2 CT1 CT3 67.700 110.00 ! From LSN NH2-CT2-CT2
|
|
CT1 CD OH1 55.000 110.50 ! From ASPP CT2-CD-OH1
|
|
CT3 CT1 CD 52.000 108.00 ! Ala cter
|
|
NH2 CT1 HB1 38.000 109.50 50.00 2.1400 ! From LSN NH2-CT2-HA
|
|
NH2 CT1 C 50.000 107.00 ! From ALA Dipep. NH1-CT2-C
|
|
NH2 CT1 CD 50.000 107.00 ! From ALA Dipep. NH1-CT2-C
|
|
NH2 CT2 C 50.000 107.00 ! From ALA Dipep. NH1-CT2-C, Neutral Gly Nterminus
|
|
!NH2 CT2 CD 50.000 107.00 ! From ALA Dipep. NH1-CT2-C, Neutral Gly Nterminus, repeat, see below
|
|
HB2 CT1 HB2 36.000 115.00 ! from HB2 CT2 HB2
|
|
HB2 CT1 CD 50.000 109.50 ! from HB2 CT2 CD
|
|
NH1 CT1 HB2 48.000 108.00 ! from NH1 CT2 HB2
|
|
|
|
!
|
|
!Indole/Tryptophan
|
|
CAI CAI CA 40.000 120.00 35.00 2.41620 ! from CA CA CA
|
|
CAI CA CA 40.000 120.00 35.00 2.41620 ! from CA CA CA
|
|
CPT CA CA 50.000 113.20 ! atm, methylindole, 1/17/04
|
|
CPT CPT CA 50.000 110.00 ! atm, methylindole, 1/17/04
|
|
CPT CAI CA 50.000 113.20 ! atm, methylindole, 1/17/04
|
|
CPT CPT CAI 50.000 110.00 ! atm, methylindole, 1/17/04
|
|
CPT CY CA 85.000 106.40 25.00 2.26100 ! atm, methylindole, 1/17/04
|
|
CPT NY CA 85.000 112.00 ! atm, methylindole, 1/17/04
|
|
CT2 CY CA 30.000 127.00 ! atm, methylindole, CT3 CY CA
|
|
CT2 CY CPT 30.000 126.70 ! atm, methylindole, 1/17/04
|
|
CT3 CY CA 30.000 127.00 ! atm, methylindole, CT3 CY CA
|
|
CT3 CY CPT 30.000 126.70 ! atm, methylindole, 1/17/04
|
|
CY CPT CA 130.000 133.50 ! atm, methylindole, 1/17/04
|
|
CY CPT CAI 130.000 133.50 ! atm, methylindole, 1/17/04
|
|
CY CPT CPT 85.000 108.00 ! atm, methylindole, 1/17/04
|
|
CY CT2 CT1 58.350 114.00 ! from TRP crystal, JWK
|
|
CY CT2 CT3 58.350 114.00 ! from TRP crystal, JWK
|
|
H NY CA 28.000 126.00 ! trp, adm jr., 12/30/91
|
|
H NY CAI 28.000 126.00 ! trp, adm jr., 12/30/91
|
|
H NY CPT 28.000 126.00 ! trp, adm jr., 12/30/91
|
|
HA2 CT2 CY 55.000 109.50 ! atm, methylindole, 1/17/04
|
|
HA3 CT3 CY 55.000 109.50 ! atm, methylindole, 1/17/04
|
|
HP CA CAI 30.000 120.00 22.00 2.15250 ! from HP CA CA
|
|
HP CAI CA 30.000 120.00 22.00 2.15250 ! from HP CA CA
|
|
HP CA CPT 30.000 122.00 22.00 2.14600 ! trp, adm jr., 12/30/91
|
|
HP CAI CPT 30.000 122.00 22.00 2.14600 ! from HP CA CPT
|
|
HP CA CY 32.000 125.00 25.00 2.17300 ! JWK 05/14/91 new theta0 and r0UB from indole
|
|
HP CY CA 32.000 126.40 25.00 2.18600 ! trp, adm jr., 12/30/91
|
|
HP CY CPT 32.000 126.40 25.00 2.25500 ! JWK 05/14/91 new theta0 and r0UB from indole
|
|
NY CA CY 85.000 110.50 25.00 2.24000 ! trp, adm jr., 12/30/91
|
|
NY CA HP 32.000 125.00 25.00 2.17700 ! JWK 05/14/91 new theta0 and r0UB from indole
|
|
NY CPT CA 130.000 129.50 ! atm, methylindole, 1/17/04
|
|
NY CPT CAI 130.000 129.50 ! atm, methylindole, 1/17/04
|
|
NY CPT CPT 95.000 107.40 ! atm, methylindole, 1/17/04
|
|
CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO
|
|
! JES 8/25/89
|
|
CE1 CE1 CT2 48.00 123.50 !
|
|
! for 2-butene, yin/adm jr., 12/95
|
|
CE1 CE1 CT3 48.00 123.50 !
|
|
! for 2-butene, yin/adm jr., 12/95
|
|
CE1 CT2 CT3 32.00 112.20 !
|
|
! for 1-butene; from propene, yin/adm jr., 12/95
|
|
CE2 CE1 CT2 48.00 126.00 !
|
|
! for 1-butene; from propene, yin/adm jr., 12/95
|
|
CE2 CE1 CT3 47.00 125.20 !
|
|
! for propene, yin/adm jr., 12/95
|
|
CP1 N C 60.000 117.0000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP2 CP1 C 52.000 112.3000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP2 CP1 CC 52.000 112.3000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP2 CP1 CD 50.000 112.3000 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP2 CP2 CP1 70.000 108.5000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 CP2 CP2 70.000 108.5000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 N C 60.000 117.0000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 N CP1 100.000 114.2000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 NP CP1 100.000 111.0000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CPH2 NR1 CPH1 130.000 107.5000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
CPH2 NR2 CPH1 130.000 104.0000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
CPH2 NR3 CPH1 145.000 108.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
CT1 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
CT1 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
CT1 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 6/27/2012, for Thr with CT1 patch
|
|
CT1 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CT1 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO
|
|
! PARALLH19 (JES)
|
|
CT1 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
CT1 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
CT1 CT2 CPH1 58.350 113.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
|
|
CT1 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI
|
|
! alkane frequencies (MJF), alkane geometries (SF)
|
|
CT1 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO
|
|
! NMA Vib Modes (LK)
|
|
CT2 CA CA 45.800 122.3000 ! ALLOW ALI ARO
|
|
! PARALLH19 (JES)
|
|
CT2 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
|
|
CT2 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
CT2 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
CT2A CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
CT2 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
CT2 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CT2 CT2 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! from CT2 CT1 C, for lactams, adm jr.
|
|
CT2 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
CT3 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
CT2 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
CT2A CT2 CD 52.000 108.0000 ! for GLUP, ZHU
|
|
CT2 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI
|
|
! alkane frequencies (MJF), alkane geometries (SF)
|
|
CT2 CT2 CT2 58.350 113.60 11.16 2.56100 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CT2 CT3 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI
|
|
! alkane frequencies (MJF), alkane geometries (SF)
|
|
CT2 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO
|
|
! 107.5->120.0 to make planar Arg (KK)
|
|
CT2 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO
|
|
! NMA Vib Modes (LK)
|
|
CT2 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
CT3 CA CA 45.800 122.3000 ! ALLOW ALI ARO
|
|
! toluene, adm jr., 3/7/92
|
|
CT3 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
|
|
CT3 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
CT3 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/09/92, for ALA cter
|
|
CT3 CT1 CT1 53.350 108.50 8.00 2.56100 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CT3 CT1 CT2 53.350 114.00 8.00 2.56100 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CT3 CT1 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CT3 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO
|
|
! ethylbenzene, adm jr., 3/7/92
|
|
CT3 CT2 CPH1 58.350 113.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
|
|
CT3 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI
|
|
! alkane frequencies (MJF), alkane geometries (SF)
|
|
CT3 CT2 CT2 58.000 115.00 8.00 2.56100 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CT3 CT2 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CT3 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO
|
|
! methylguanidinium, adm jr., 3/26/92
|
|
CT3 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO
|
|
! NMA Vib Modes (LK)
|
|
CT3 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
CT3 S CT2 34.000 95.0000 ! ALLOW ALI SUL ION
|
|
! expt. MeEtS, 3/26/92 (FL)
|
|
H NH1 C 34.000 123.0000 ! ALLOW PEP POL ARO
|
|
! NMA Vib Modes (LK)
|
|
H NH1 CT1 35.000 117.0000 ! ALLOW PEP POL ARO ALI
|
|
! NMA Vibrational Modes (LK)
|
|
H NH1 CT2 35.000 117.0000 ! ALLOW PEP POL ARO ALI
|
|
! NMA Vibrational Modes (LK)
|
|
H NH1 CT3 35.000 117.0000 ! ALLOW PEP POL ARO ALI
|
|
! NMA Vibrational Modes (LK)
|
|
H NH2 CC 50.000 120.0000 ! ALLOW POL PEP ARO
|
|
! his, adm jr. 8/13/90 acetamide geometry and vibrations
|
|
H NH2 H 23.000 120.0000 ! ALLOW POL
|
|
! adm jr. 8/13/90 acetamide geometry and vibrations
|
|
H NR1 CPH1 30.000 125.50 20.00 2.15000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
H NR1 CPH2 30.000 127.00 20.00 2.14000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
H NR3 CPH1 25.000 126.00 15.00 2.13000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
H NR3 CPH2 25.000 126.00 15.00 2.09000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
H OH1 CA 65.000 108.0000 ! ALLOW ALC ARO
|
|
! JES 8/25/89 phenol
|
|
H OH1 CD 55.000 115.0000 ! ALLOW ALC ARO PEP POL
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
H OH1 CT1 57.500 106.0000 ! ALLOW ALC ARO ALI
|
|
! methanol vib fit EMB 11/21/89
|
|
H OH1 CT2 57.500 106.0000 ! ALLOW ALC ARO ALI
|
|
! methanol vib fit EMB 11/21/89
|
|
H OH1 CT3 57.500 106.0000 ! ALLOW ALC ARO ALI
|
|
! methanol vib fit EMB 11/21/89
|
|
HA2 CP2 CP1 33.430 110.10 22.53 2.17900 ! ALLOW ALI PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA2 CP2 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA2 CP2 CP3 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA2 CP2 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA2 CP3 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA2 CP3 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA2 CS CT3 34.600 110.10 22.53 2.17900 ! ALLOW SUL
|
|
! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HA2 CS HA2 35.500 108.40 14.00 1.77500 ! ALLOW SUL
|
|
! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HA3 CS HA3 35.500 108.40 14.00 1.77500 ! ALLOW SUL
|
|
! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HA1 CT1 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! alanine dipeptide, LK, replaced, adm jr., 5/09/91
|
|
HA1 CT1 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
HA1 CT1 CT1 34.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA1 CT1 CT2 34.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA1 CT1 CT3 34.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA1 CT1 HA1 35.500 109.00 5.40 1.80200 ! TEST for test cpd
|
|
! based on HA CT2 HA
|
|
HA2 CT2 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! alanine dipeptide, LK, replaced, adm jr., 5/09/91
|
|
HA2 CT2 CA 49.300 107.5000 ! ALLOW ALI ARO
|
|
! PARALLH19 (JES)
|
|
HA2 CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
HA2 CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
HA2 CT2 CE1 45.00 111.50 !
|
|
! for 1-butene; from propene, yin/adm jr., 12/95
|
|
HA2 CT2 CPH1 33.430 109.5000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
|
|
HA2 CT2 CT1 26.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane frequencies (MJF), alkane geometries (SF)
|
|
HA2 CT2 CT2 26.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA2 CT2 CT3 34.600 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA2 CT2 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA3 CT3 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! alanine dipeptide, LK, replaced, adm jr., 5/09/91
|
|
HA3 CT3 CA 49.300 107.5000 ! ALLOW ALI ARO
|
|
! toluene, adm jr. 3/7/92
|
|
HA3 CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
HA3 CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
HA3 CT3 CE1 42.00 111.50 !
|
|
! for 2-butene, yin/adm jr., 12/95
|
|
HA3 CT3 CPH1 33.430 109.5000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
|
|
HA3 CT3 CS 34.600 110.10 22.53 2.17900 ! ALLOW SUL
|
|
! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HA3 CT3 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane frequencies (MJF), alkane geometries (SF)
|
|
HA3 CT3 CT2 34.600 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA3 CT3 CT3 37.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA3 CT3 HA3 35.500 108.40 5.40 1.80200 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HE1 CE1 CE1 52.00 119.50 !
|
|
! for 2-butene, yin/adm jr., 12/95
|
|
HE1 CE1 CE2 42.00 118.00 !
|
|
! for propene, yin/adm jr., 12/95
|
|
HE1 CE1 CT2 40.00 116.00 !
|
|
! for 1-butene; from propene, yin/adm jr., 12/95
|
|
HE1 CE1 CT3 22.00 117.00 !
|
|
! for propene, yin/adm jr., 12/95
|
|
HE2 CE2 CE1 45.00 120.50 !
|
|
! for propene, yin/adm jr., 12/95
|
|
HE2 CE2 CE2 55.50 120.50 !
|
|
! for ethene, yin/adm jr., 12/95
|
|
HE2 CE2 HE2 19.00 119.00 !
|
|
! for propene, yin/adm jr., 12/95
|
|
HB1 CP1 C 50.000 112.0000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB1 CP1 CC 50.000 112.0000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB1 CP1 CD 50.000 112.0000 ! ALLOW PEP POL PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB1 CP1 CP2 35.000 118.0000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB1 CT1 C 50.000 109.5000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB1 CT1 CC 50.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
HB1 CT1 CD 50.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
HB1 CT1 CT1 35.000 111.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB1 CT1 CT2 35.000 111.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB1 CT1 CT3 35.000 111.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB2 CT2 C 50.000 109.5000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB2 CT2 CC 50.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
HB2 CT2 CD 50.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
HB2 CT2 HB2 36.000 115.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HC NC2 C 49.000 120.0000 ! ALLOW POL PEP ARO
|
|
! 35.3->49.0 GUANIDINIUM (KK)
|
|
HC NC2 CT2 40.400 120.0000 ! ALLOW POL ALI
|
|
! 107.5->120.0 to make planar Arg (KK)
|
|
HC NC2 CT3 40.400 120.0000 ! ALLOW POL ALI
|
|
! methylguanidinium, adm jr., 3/26/92
|
|
HC NC2 HC 25.000 120.0000 ! ALLOW POL
|
|
! 40.0->25.0 GUANIDINIUM (KK)
|
|
HC NH2 CT2 50.000 111.0000 ! ALLOW POL
|
|
! from HC NH2 CT3, neutral glycine, adm jr.
|
|
HC NH2 CT3 50.000 111.0000 ! ALLOW POL
|
|
! methylamine geom/freq, adm jr., 6/2/92
|
|
HC NH2 HC 39.000 106.5000 ! ALLOW POL
|
|
! 40.0->25.0 GUANIDINIUM (KK)
|
|
HC NH3 CT1 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI
|
|
! new stretch and bend; methylammonium (KK 03/10/92)
|
|
HC NH3 CT2 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI
|
|
! new stretch and bend; methylammonium (KK 03/10/92)
|
|
HC NH3 CT3 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI
|
|
! new stretch and bend; methylammonium (KK 03/10/92)
|
|
HC NH3 HC 44.000 109.5000 ! ALLOW POL
|
|
! new stretch and bend; methylammonium (KK 03/10/92)
|
|
HC NP CP1 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HC NP CP3 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HC NP HC 51.000 107.5000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HP CA CA 30.000 120.00 22.00 2.15250 ! ALLOW ARO
|
|
! JES 8/25/89 benzene
|
|
HR1 CPH1 CPH1 22.000 130.00 15.00 2.21500 ! ALLOW ARO
|
|
! adm jr., 6/27/90, his
|
|
HR3 CPH1 CPH1 25.000 130.00 20.00 2.20000 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HS S CT2 38.800 95.0000 ! ALLOW SUL ION ALI
|
|
! methanethiol pure solvent, adm jr., 6/22/92
|
|
HS S CT3 43.000 95.0000 ! ALLOW SUL ION ALI
|
|
! methanethiol pure solvent, adm jr., 6/22/92
|
|
N C CP1 20.000 112.5000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT1 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT2 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT3 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N CP1 C 50.000 108.2000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N CP1 CC 50.000 108.2000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N CP1 CD 50.000 108.2000 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N CP1 CP2 70.000 110.8000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N CP1 HB1 48.000 112.0000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N CP3 CP2 70.000 110.5000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N CP3 HA2 48.000 108.0000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NC2 C NC2 40.000 120.00 70.00 2.31
|
|
! mp2/6-311g** mgua vib data, adm jr., 1/04
|
|
! N-N distances: 2.29001, 2.31146, 2.33240
|
|
NC2 CT2 CT2 67.700 107.5000 ! ALLOW ALI POL
|
|
! arg, (DS)
|
|
NC2 CT2 HA2 56.500 107.5000 ! ALLOW ALI POL
|
|
! mp2/6-311g** mgua vib data, adm jr., 1/04
|
|
NC2 CT3 HA3 56.5000 107.5000 ! ALLOW ALI POL
|
|
! mp2/6-311g** mgua vib data, adm jr., 1/04
|
|
NH1 C CP1 80.000 116.5000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH1 C CT1 80.000 116.5000 ! ALLOW ALI PEP POL ARO
|
|
! NMA Vib Modes (LK)
|
|
NH1 C CT2 80.000 116.5000 ! ALLOW ALI PEP POL ARO
|
|
! NMA Vib Modes (LK)
|
|
NH1 C CT3 80.000 116.5000 ! ALLOW ALI PEP POL ARO
|
|
! NMA Vib Modes (LK)
|
|
NH1 CT1 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
NH1 CT1 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
NH1 CT1 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
NH1 CT1 CT1 70.000 113.5000 ! ALLOW ALI PEP POL ARO
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
NH1 CT1 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
NH1 CT1 CT3 70.000 113.5000 ! ALLOW ALI PEP POL ARO
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
NH1 CT1 HB1 48.000 108.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
NH1 CT2 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
NH1 CT2 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI
|
|
! adm jr. 5/20/92, for asn,asp,gln,glu and cters
|
|
NH1 CT2 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
NH1 CT2 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO
|
|
! from NH1 CT1 CT2, for lactams, adm jr.
|
|
NH1 CT2 HA2 51.500 109.5000 ! ALLOW ALI PEP POL ARO
|
|
! from NH1 CT3 HA, for lactams, adm jr.
|
|
NH1 CT2 HB2 48.000 108.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
NH1 CT3 HA3 51.500 109.5000 ! ALLOW ALI PEP POL ARO
|
|
! NMA crystal (JCS)
|
|
NH2 CC CP1 80.000 112.5000 ! ALLOW ALI PEP POL ARO PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH2 CC CT1 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 8/13/90 acetamide geometry and vibrations
|
|
NH2 CC CT2 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 8/13/90 acetamide geometry and vibrations
|
|
NH2 CC CT3 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 8/13/90 acetamide geometry and vibrations
|
|
NH2 CC HA1 44.000 111.00 50.00 1.98000 ! ALLOW POL
|
|
! adm jr., 5/13/91, formamide geometry and vibrations
|
|
NH2 CT2 HB2 38.000 109.50 50.00 2.14000
|
|
!from NH2 CT3 HA, neutral glycine, adm jr.
|
|
NH2 CT2 CD 52.000 108.0000
|
|
!from CT2 CT2 CD, neutral glycine, adm jr.
|
|
NH2 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL
|
|
!from NH3 CT2 CT2, neutral lysine
|
|
NH2 CT2 HA2 38.000 109.50 50.00 2.14000
|
|
!from NH2 CT3 HA, neutral lysine
|
|
NH2 CT3 HA3 38.000 109.50 50.00 2.14000 ! ALLOW POL
|
|
! methylamine geom/freq, adm jr., 6/2/92
|
|
NH3 CT1 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI
|
|
! new aliphatics, adm jr., 2/3/92
|
|
NH3 CT1 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
NH3 CT1 CT1 67.700 110.0000 ! ALLOW ALI POL
|
|
! new aliphatics, adm jr., 2/3/92
|
|
NH3 CT1 CT2 67.700 110.0000 ! ALLOW ALI POL
|
|
! new aliphatics, adm jr., 2/3/92
|
|
NH3 CT1 CT3 67.700 110.0000 ! ALLOW ALI POL
|
|
! new aliphatics, adm jr., 2/3/92
|
|
NH3 CT1 HB1 51.500 107.5000 ! ALLOW ALI POL PEP
|
|
! new aliphatics, adm jr., 2/3/92
|
|
NH3 CT2 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI
|
|
! alanine (JCS)
|
|
NH3 CT2 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
NH3 CT2 CD 43.700 110.0000 ! ALLOW PEP POL ARO ALI
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
NH3 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL
|
|
! methylammonium
|
|
NH3 CT2 CT3 67.700 110.0000 ! ALLOW ALI POL
|
|
! ethylammonium
|
|
NH3 CT2 HA2 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL
|
|
! new stretch and bend; methylammonium (KK 03/10/92)
|
|
NH3 CT2 HB2 51.500 107.5000 ! ALLOW ALI POL PEP
|
|
! for use on NTER -- from NH3 CT2HA (JCS) -- (LK)
|
|
NH3 CT3 HA3 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL
|
|
! new stretch and bend; methylammonium (KK 03/10/92)
|
|
NP CP1 C 50.000 106.0000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NP CP1 CC 50.000 106.0000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NP CP1 CD 50.000 106.0000 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NP CP1 CP2 70.000 108.5000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NP CP1 HB1 51.500 107.5000 ! ALLOW ALI POL PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NP CP3 CP2 70.000 108.5000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NP CP3 HA2 51.500 109.1500 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NR1 CPH1 CPH1 130.000 106.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
NR1 CPH1 CT2 45.800 124.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FC FROM CA CT2CT
|
|
NR1 CPH1 CT3 45.800 124.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FC FROM CA CT2CT
|
|
NR1 CPH1 HR3 25.000 124.00 20.00 2.14000 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
NR1 CPH2 HR1 25.000 122.50 20.00 2.14000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
NR2 CPH1 CPH1 130.000 110.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
NR2 CPH1 CT2 45.800 120.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FC FROM CA CT2CT
|
|
NR2 CPH1 HR3 25.000 120.00 20.00 2.14000 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
NR2 CPH2 HR1 25.000 125.00 20.00 2.12000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
NR2 CPH2 NR1 130.000 112.5000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
NR3 CPH1 CPH1 145.000 108.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
NR3 CPH1 CT2 45.800 122.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FC FROM CA CT2CT
|
|
NR3 CPH1 HR1 22.000 122.00 15.00 2.18000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
NR3 CPH2 HR2 32.000 126.00 25.00 2.14000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
NR3 CPH2 NR3 145.000 108.0000 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
O C CP1 80.000 118.0000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C CT1 80.000 121.0000 ! ALLOW ALI PEP POL ARO
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
O C CT2 80.000 121.0000 ! ALLOW ALI PEP POL ARO
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
O C CT3 80.000 121.0000 ! ALLOW ALI PEP POL ARO
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
O C H 50.000 121.7000 ! ALLOW PEP POL ARO
|
|
! acetaldehyde (JCS)
|
|
O C N 80.000 122.5000 ! ALLOW PRO PEP POL ARO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C NH1 80.000 122.5000 ! ALLOW PEP POL ARO
|
|
! NMA Vib Modes (LK)
|
|
O CC CP1 80.000 118.0000 ! ALLOW ALI PEP POL ARO PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O CC CT1 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/10/91, acetamide update
|
|
O CC CT2 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/10/91, acetamide update
|
|
O CC CT3 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 4/10/91, acetamide update
|
|
O CC HA1 44.000 122.0000 ! ALLOW POL
|
|
! adm jr., 5/13/91, formamide geometry and vibrations
|
|
O CC NH2 75.000 122.50 50.00 2.37000 ! ALLOW POL PEP ARO
|
|
! adm jr. 4/10/91, acetamide update
|
|
OB CD CP1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
OB CD CT1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
OB CD CT2 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
OB CD CT3 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
OC CA CA 40.000 120.0000 ! ALLOW POL ARO
|
|
! adm jr. 8/27/91, phenoxide
|
|
OC CC CP1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
OC CC CT1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION
|
|
! adm jr. 7/23/91, correction, ACETATE (KK)
|
|
OC CC CT2 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION
|
|
! adm jr. 7/23/91, correction, ACETATE (KK)
|
|
OC CC CT3 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION
|
|
! adm jr. 7/23/91, correction, ACETATE (KK)
|
|
OC CC OC 100.000 124.00 70.00 2.22500 ! ALLOW POL ION PEP ARO
|
|
! adm jr. 7/23/91, correction, ACETATE (KK)
|
|
OC CT2 CT3 65.000 122.0000 ! ALLOW ALC
|
|
! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
|
|
OC CT2 HA2 65.000 118.3000 ! ALLOW ALC
|
|
! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
|
|
OC CT3 HA3 65.000 118.3000 ! ALLOW ALC
|
|
! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
|
|
OH1 CA CA 45.200 120.0000 ! ALLOW ARO ALC
|
|
! PARALLH19 WITH [122.3] (JES)
|
|
OH1 CD CT2 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC
|
|
! adm jr, 10/17/90, acetic acid vibrations
|
|
OH1 CD CT3 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC
|
|
! adm jr, 10/17/90, acetic acid vibrations
|
|
OH1 CD OB 50.000 123.00 210.00 2.26200 ! ALLOW PEP POL ARO ALC
|
|
! adm jr, 10/17/90, acetic acid vibrations
|
|
OH1 CT1 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO
|
|
! MeOH, EMB, 10/10/89
|
|
OH1 CT1 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO
|
|
! MeOH, EMB, 10/10/89
|
|
OH1 CT1 HA1 45.900 108.8900 ! ALLOW ALI ALC ARO
|
|
! MeOH, EMB, 10/10/89
|
|
OH1 CT2 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO
|
|
! MeOH, EMB, 10/10/89
|
|
OH1 CT2 CT2 75.700 110.1000 ! ALLOW ALI ALC ARO
|
|
! MeOH, EMB, 10/10/89
|
|
OH1 CT2 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO
|
|
! MeOH, EMB, 10/10/89
|
|
OH1 CT2 HA2 45.900 108.8900 ! ALLOW ALI ALC ARO
|
|
! MeOH, EMB, 10/10/89
|
|
OH1 CT3 HA3 45.900 108.8900 ! ALLOW ALI ALC ARO
|
|
! MeOH, EMB, 10/10/89
|
|
OS CD CP1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
OS CD CT1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP
|
|
! adm jr., 4/05/91, for PRES CT1 from methylacetate
|
|
OS CD CT2 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP
|
|
! adm jr., 4/05/91, for PRES CT1 from methylacetate
|
|
OS CD CT3 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP
|
|
! adm jr., 4/05/91, for PRES CT1 from methylacetate
|
|
OS CD OB 90.000 125.90 160.00 2.25760 ! ALLOW PEP POL
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
OS CT2 HA2 60.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 4/05/91, for PRES CT1 from methyl acetate
|
|
OS CT3 HA3 60.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 4/05/91, for PRES CT1 from methyl acetate
|
|
S CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION
|
|
! as in expt.MeEtS & DALC crystal, 5/15/92
|
|
S CT2 CT2 58.000 114.5000 ! ALLOW ALI SUL ION
|
|
! expt. MeEtS, 3/26/92 (FL)
|
|
S CT2 CT3 58.000 114.5000 ! ALLOW ALI SUL ION
|
|
! expt. MeEtS, 3/26/92 (FL)
|
|
S CT2 HA2 46.100 111.3000 ! ALLOW ALI SUL ION
|
|
! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
|
|
S CT3 HA3 46.100 111.3000 ! ALLOW ALI SUL ION
|
|
! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
|
|
SM CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION
|
|
! as in expt.MeEtS & DALC crystal, 5/15/92
|
|
SM CT2 CT3 58.000 112.5000 ! ALLOW ALI SUL ION
|
|
! diethyldisulfide, as in expt.MeEtS & DALC crystal, 5/15/92
|
|
SM CT2 HA2 38.000 111.0000 ! ALLOW ALI SUL ION
|
|
! new S-S atom type 8/24/90
|
|
SM CT3 HA3 38.000 111.0000 ! ALLOW ALI SUL ION
|
|
! new S-S atom type 8/24/90
|
|
SM SM CT2 72.500 103.3000 ! ALLOW ALI SUL ION
|
|
! expt. dimethyldisulfide, 3/26/92 (FL)
|
|
SM SM CT3 72.500 103.3000 ! ALLOW ALI SUL ION
|
|
! expt. dimethyldisulfide, 3/26/92 (FL)
|
|
SS CS CT3 55.000 118.0000 ! ALLOW SUL
|
|
! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
SS CS HA2 40.000 112.3000 ! ALLOW SUL
|
|
! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
SS CS HA3 40.000 112.3000 ! ALLOW SUL
|
|
! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
O CD HR1 75.000 121.0000 ! acetaldehyde, benzaldehyde, 3ALP, retinal
|
|
!For GLU/HSP, Zhu
|
|
NH1 CT1 CT2A 70.000 113.5000 ! from NH1 CT1 CT2
|
|
HB1 CT1 CT2A 35.000 111.0000 ! from HB1 CT1 CT2
|
|
CT2A CT1 C 52.000 108.0000 ! from CT2 CT1 C
|
|
CT1 CT2A HA2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT1
|
|
CT1 CT2A CT2 58.350 113.5000 11.16 2.56100 ! from CT2 CT2 CT1
|
|
HA2 CT2A HA2 35.500 109.0000 5.40 1.80200 ! from HA2 CT2 HA2
|
|
HA2 CT2A CT2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT2
|
|
CT2A CT2 HA2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT2
|
|
CT2A CT2 CC 52.000 108.0000 ! from CT2 CT2 CC
|
|
CT1 CT2A CPH1 58.350 113.0000 ! from CT1 CT2 CPH1
|
|
HA2 CT2A CPH1 33.430 109.5000 ! from HA2 CT2 CPH1
|
|
CT2A CPH1 CPH1 45.800 130.0000 ! from CT2 CPH1 CPH1
|
|
CT2A CPH1 NR3 45.800 122.0000 ! from NR3 CPH1 CT2
|
|
!ASP, CT2->CT2A, jshim
|
|
CT1 CT2A CC 52.000 108.0000 ! from CT1 CT2 CC
|
|
HA2 CT2A CC 33.000 109.5000 30.00 2.16300 ! from HA2 CT2 CC
|
|
OC CC CT2A 40.000 118.0000 50.00 2.38800 ! from OC CC CT2
|
|
NH3 CT1 CT2A 67.700 110.0000 ! from NH3 CT1 CT2
|
|
CT2A CT1 CD 52.000 108.0000 ! from CT2 CT1 CD
|
|
! RESI CYSM and PRES CYSD
|
|
NH2 CT1 CS 67.700 110.0000 ! from NH2 CT1 CT2 , kevo
|
|
CS CT1 C 52.000 108.0000 ! from CT2 CT1 C , kevo
|
|
CS CT1 CC 52.000 108.0000 ! from CT2 CT1 CC , kevo
|
|
CS CT1 CD 52.000 108.0000 ! from CT2 CT1 CD , kevo
|
|
HB1 CT1 CS 35.000 111.0000 ! from HB1 CT1 CT2 , kevo
|
|
NH1 CT1 CS 70.000 113.5000 ! from NH1 CT1 CT2 , kevo
|
|
NH3 CT1 CS 67.700 110.0000 ! from NH3 CT1 CT2 , kevo
|
|
SS CS CT1 55.000 118.0000 ! from SS CS CT3 , kevo
|
|
HA2 CS CT1 34.600 110.10 22.53 2.17900 ! from HA2 CS CT3 to be consistent with SS CS CT1, kevo
|
|
! PRES SERD
|
|
OC CT2 CT1 65.000 122.0000 ! from OC CT2 CT3 , kevo
|
|
|
|
DIHEDRALS
|
|
!
|
|
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
|
|
!
|
|
!Kchi: kcal/mole
|
|
!n: multiplicity
|
|
!delta: degrees
|
|
!
|
|
!atom types Kchi n delta
|
|
!
|
|
!Neutral N and C termini
|
|
NH2 CT1 C O 0.0000 1 0.00
|
|
NH2 CT2 C O 0.0000 1 0.00 ! Neutral Gly Nterminus
|
|
NH2 CT1 C NH1 0.0000 1 0.00
|
|
NH2 CT1 C N 0.0000 1 0.00
|
|
NH2 CT2 C NH1 0.0000 1 0.00 ! Neutral Gly Nterminus
|
|
NH2 CT2 C N 0.0000 1 0.00 ! NNEU
|
|
NH2 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
H NH2 CT1 CT1 0.0000 1 0.00
|
|
H NH2 CT1 C 0.0000 1 0.00
|
|
H NH2 CT1 CD 0.0000 1 0.00
|
|
H NH2 CT2 C 0.0000 1 0.00 ! Neutral Gly Nterminus
|
|
H NH2 CT2 CD 0.0000 1 0.00 ! Neutral Gly Nterminus
|
|
H NH2 CT1 HB1 0.1100 3 0.00 ! From LSN HC-NH2-CT2-HA
|
|
H NH2 CT2 HB2 0.1100 3 0.00 ! From LSN HC-NH2-CT2-HA, Neutral Gly Nterminus
|
|
H NH2 CT1 CT2 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2
|
|
H NH2 CT1 CT2A 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2
|
|
H NH2 CT1 CT3 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2
|
|
CC CT2A CT1 NH2 0.6800 1 180.00 ! From CC CT2A CT1 NH1
|
|
CC CT2A CT1 NH2 0.1000 2 180.00
|
|
CC CT2A CT1 NH2 0.3800 3 0.00
|
|
CD CT1 CT2A CC 1.6100 1 180.00 ! From C CT1 CT2A CC
|
|
CD CT1 CT2A CC 1.2900 2 180.00
|
|
CD CT1 CT2A CC 0.5900 3 180.00
|
|
|
|
!Indole/Tryptophan
|
|
CAI CA CA CAI 3.1000 2 180.00 ! from CA CA CA CA
|
|
CA CPT CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CAI CPT CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CA CY CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CA CY CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CA NY CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CPT CA CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole
|
|
CPT CPT CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole
|
|
CA NY CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CPT CAI CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole
|
|
CPT CPT CAI CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole
|
|
CPT CPT CY CA 5.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CPT CPT NY CA 6.5000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CT3 CY CPT CA 2.5000 2 180.00 ! atm, methylindole, r6r5
|
|
CT3 CY CPT CAI 2.5000 2 180.00 ! atm, methylindole, r6r5
|
|
CT3 CY CPT CPT 3.0000 2 180.00 ! atm, methylindole, meth
|
|
CT2 CY CPT CA 2.5000 2 180.00 ! atm, methylindole, r6r5
|
|
CT2 CY CPT CAI 2.5000 2 180.00 ! atm, methylindole, r6r5
|
|
CT2 CY CPT CPT 3.0000 2 180.00 ! atm, methylindole, meth
|
|
CY CA NY CPT 6.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CY CPT CA CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CY CPT CPT CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CY CPT CAI CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
CY CPT CPT CAI 4.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
H NY CA CY 0.0500 2 180.00 ! atm, methylindole, 1/17/04
|
|
H NY CPT CA 0.2000 2 180.00 ! atm, methylindole, 1/17/04
|
|
H NY CPT CAI 0.2000 2 180.00 ! atm, methylindole, 1/17/04
|
|
H NY CPT CPT 0.8500 2 180.00 ! atm, methylindole, 1/17/04
|
|
HP CAI CA CA 4.2000 2 180.00 ! from HP CA CA CA
|
|
HP CA CA CPT 3.0000 2 180.00 ! JWK 05/14/91 fit to indole
|
|
HP CA CPT CPT 3.0000 2 180.00 ! JWK indole 05/14/91
|
|
HP CA CPT CY 4.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
HP CA CA CAI 4.2000 2 180.00 ! from HP CA CA CA
|
|
HP CA CAI CPT 3.0000 2 180.00 ! from HP CA CA CPT
|
|
HP CAI CA HP 2.4000 2 180.00 ! from HP CA CA HP
|
|
HP CAI CPT CPT 3.0000 2 180.00 ! from HP CA CPT CPT
|
|
HP CAI CPT CY 4.0000 2 180.00 ! from HP CA CPT CY, r6r5
|
|
HP CA CY CPT 2.8000 2 180.00 ! adm jr., 12/30/91, for jwk
|
|
HP CA CY CT3 1.2000 2 180.00 ! atm, methylindole
|
|
HP CA CY CT2 1.2000 2 180.00 ! atm, methylindole
|
|
HP CA NY CPT 2.6000 2 180.00 ! adm jr., 12/30/91, for jwk
|
|
HP CA NY H 0.4000 2 180.00 ! JWK 05/14/91 fit to indole
|
|
HP CY CA HP 1.0000 2 180.00 ! JWK 05/14/91 fit to indole
|
|
HP CY CPT CA 2.8000 2 180.00 ! JWK 05/14/91 fit to indole
|
|
HP CY CPT CAI 2.8000 2 180.00 ! JWK 05/14/91 fit to indole
|
|
HP CY CPT CPT 2.6000 2 180.00 ! JWK 05/14/91 fit to indole
|
|
NY CA CY CPT 5.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
NY CA CY CT3 2.5000 2 180.00 ! atm, methylindole, from NY CA CY CT3
|
|
NY CA CY CT2 2.5000 2 180.00 ! atm, methylindole, from NY CA CY CT3
|
|
NY CA CY HP 3.5000 2 180.00 ! JWK indole 05/14/91
|
|
NY CPT CA CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04, r6r5
|
|
NY CPT CA HP 3.0000 2 180.00 ! JWK 05/14/91 fit to indole, r6r5
|
|
NY CPT CPT CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04, bfly
|
|
NY CPT CAI CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04
|
|
NY CPT CAI HP 3.0000 2 180.00 ! JWK 05/14/91 fit to indole, r6r5
|
|
NY CPT CPT CAI 4.0000 2 180.00 ! atm, methylindole, 1/17/04, bfly
|
|
NY CPT CPT CY 6.5000 2 180.00 ! JWK 05/14/91 fit to indole, r5 t1
|
|
CT3 CT2 CY CA 0.3800 2 0.00 ! trp, from ethylbenzene, adm jr., 3/7/92
|
|
CT3 CT2 CY CPT 0.2500 2 180.00 ! atm 1/14/04 3-ethylindole
|
|
CT3 CT2 CY CPT 0.3000 3 0.00 ! atm 1/14/04 3-ethylindole
|
|
HA3 CT3 CY CA 0.0100 3 0.00 ! atm, methylindole, 1/17/04
|
|
HA3 CT3 CY CPT 0.2000 3 0.00 ! atm, methylindole, 1/17/04
|
|
HA2 CT2 CY CA 0.0100 3 0.00 ! atm, methylindole, 1/17/04
|
|
HA2 CT2 CY CPT 0.2000 3 0.00 ! atm, methylindole, 1/17/04
|
|
X CS SS X 0.0000 3 0.20 ! guess
|
|
!from methanethiol, HS S CT3 HA
|
|
!adm jr., 7/01
|
|
C CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
|
|
C CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
|
|
C N CP1 C 0.8000 3 0.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CA CA CA CA 3.1000 2 180.00 ! ALLOW ARO
|
|
! JES 8/25/89
|
|
!CA CT2 CT1 C 0.0400 3 0.00 ! ALLOW ARO
|
|
! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
|
|
CC CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CC CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO
|
|
! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
|
|
CC CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
|
|
!CC CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
|
|
! ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c
|
|
CC CT2 NH1 C 2.0000 1 180.00 ! ALLOW PEP POL
|
|
! Based on Gly3 data from graf et al, RB 7/1/11
|
|
CD CP1 N C 0.0000 1 180.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
|
|
!CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
|
|
! ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c
|
|
CD CT2 NH1 C 2.0000 1 180.00 ! ALLOW PEP POL
|
|
! Based on Gly3 data from graf et al, RB 7/1/11
|
|
CE1 CE1 CT3 HA3 0.0300 3 0.00 !
|
|
! for butene, yin/adm jr., 12/95
|
|
CE2 CE1 CT2 CT3 0.5000 1 180.00 !
|
|
! 1-butene, adm jr., 2/00 update
|
|
CE2 CE1 CT2 CT3 1.3000 3 180.00 !
|
|
! 1-butene, adm jr., 2/00 update
|
|
CE2 CE1 CT2 HA2 0.1200 3 0.00 !
|
|
! for butene, yin/adm jr., 12/95
|
|
CE2 CE1 CT3 HA3 0.0500 3 180.00 !
|
|
! for propene, yin/adm jr., 12/95
|
|
CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP1 C N CP1 0.3000 4 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP2 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 N C CP1 2.7500 2 180.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 N C CP1 0.3000 4 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 N CP1 C 0.1000 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 N CP1 CC 0.1000 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 N CP1 CP2 0.1000 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 NP CP1 C 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CP3 NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CPH2 NR1 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
CPH2 NR2 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
CPH2 NR3 CPH1 CPH1 12.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
CT1 C N CP1 2.7500 2 180.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT1 C N CP1 0.3000 4 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT1 C N CP3 2.7500 2 180.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT1 C N CP3 0.3000 4 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT1 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP
|
|
! Revised to adjust NMA cis/trans energy difference. (LK)
|
|
CT1 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
CT1 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
|
|
CT1 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT1 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT2 C N CP1 2.7500 2 180.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT2 C N CP1 0.3000 4 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT2 C N CP3 2.7500 2 180.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT2 C N CP3 0.3000 4 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT2 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP
|
|
! Revised to adjust NMA cis/trans energy difference. (LK)
|
|
CT2 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
CT2 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP
|
|
! Revised to adjust NMA cis/trans energy difference. (LK)
|
|
CT2 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
CT2 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP
|
|
! from CT2 C NH1 CT2, adm jr. 10/21/96
|
|
CT2 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP
|
|
! from CT2 C NH1 CT2, adm jr. 10/21/96
|
|
CT2 CA CA CA 3.1000 2 180.00 ! ALLOW ARO
|
|
! JES 8/25/89 toluene and ethylbenzene
|
|
CT2 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
|
|
CT2 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2
|
|
CT2 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
CT2 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
|
|
CT2 CT2 CPH1 CPH1 0.4000 1 0.00 ! ALLOW ARO
|
|
! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89
|
|
!aliphatic chain parameters compatible with the revised side-chain parameters, from all22_carb>>all27_lip>>all31
|
|
! lower butane gauche conformer
|
|
CT2 CT2 CT2 CT2 0.10 2 180.00 ! alkane, 4/98, adm jr.
|
|
CT2 CT2 CT2 CT2 0.15 4 0.00 ! alkane, 4/98, adm jr.
|
|
CT2 CT2 CT2 CT2 0.10 6 180.00 ! alkane, 4/98, adm jr.
|
|
CT2 CT2 CT2 CT3 0.10 2 180.00 ! alkane, 4/98, adm jr.
|
|
CT2 CT2 CT2 CT3 0.15 4 0.00 ! alkane, 4/98, adm jr.
|
|
CT2 CT2 CT2 CT3 0.10 6 180.00 ! alkane, 4/98, adm jr.
|
|
!
|
|
CT2 CT2 NH1 C 1.8000 1 0.00 ! ALLOW PEP
|
|
! from CT2 CT1 NH1 C, for lactams, adm jr.
|
|
CT2 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT2 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT2 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP
|
|
! Revised to adjust NMA cis/trans energy difference. (LK)
|
|
CT2 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
CT2 SM SM CT2 1.0000 1 0.00 ! ALLOW ALI SUL ION
|
|
! improved CSSC dihedral in DMDS 5/15/92 (FL)
|
|
CT2 SM SM CT2 4.1000 2 0.00 ! ALLOW ALI SUL ION
|
|
! mp 6-311G** dimethyldisulfide, 3/26/92 (FL)
|
|
CT2 SM SM CT2 0.9000 3 0.00 ! ALLOW ALI SUL ION
|
|
! improved CSSC dihedral in DMDS 5/15/92 (FL)
|
|
CT3 C N CP1 2.7500 2 180.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT3 C N CP1 0.3000 4 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT3 C N CP3 2.7500 2 180.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT3 C N CP3 0.3000 4 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT3 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP
|
|
! Revised to adjust NMA cis/trans energy difference. (LK)
|
|
CT3 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
CT3 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP
|
|
! for acetylated GLY N-terminus, adm jr.
|
|
CT3 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP
|
|
! for acetylated GLY N-terminus, adm jr.
|
|
CT3 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP
|
|
! Revised to adjust NMA cis/trans energy difference. (LK)
|
|
CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO
|
|
! toluene, adm jr., 3/7/92
|
|
CT3 CE1 CE2 HE2 5.2000 2 180.00 !
|
|
! for propene, yin/adm jr., 12/95
|
|
CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
|
|
CT3 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
|
|
CT3 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI
|
|
! ethylbenzene ethyl rotation, adm jr. 3/7/92
|
|
CT3 CT2 CPH1 CPH1 0.2000 1 0.00 ! ALLOW ARO
|
|
! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
|
|
CT3 CT2 CPH1 CPH1 0.2700 2 0.00 ! ALLOW ARO
|
|
! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
|
|
CT3 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO
|
|
! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
|
|
CT3 CT2 S CT3 0.2400 1 180.00 ! ALOW ALI SUL ION
|
|
! expt. MeEtS, 3/26/92 (FL)
|
|
CT3 CT2 S CT3 0.3700 3 0.00 ! ALOW ALI SUL ION
|
|
! DTN 8/24/90
|
|
CT3 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT3 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
CT3 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP
|
|
! Revised to adjust NMA cis/trans energy difference. (LK)
|
|
CT3 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
CT3 S CT2 CT2 0.2400 1 180.00 ! ALOW ALI SUL ION
|
|
! expt. MeEtS, 3/26/92 (FL)
|
|
CT3 S CT2 CT2 0.3700 3 0.00 ! ALOW ALI SUL ION
|
|
! expt. MeEtS, 3/26/92 (FL)
|
|
CT3 SM SM CT3 1.0000 1 0.00 ! ALLOW ALI SUL ION
|
|
! improved CSSC dihedral in DMDS 5/15/92 (FL)
|
|
CT3 SM SM CT3 4.1000 2 0.00 ! ALLOW ALI SUL ION
|
|
! mp 6-311G** dimethyldisulfide, 3/26/92 (FL)
|
|
CT3 SM SM CT3 0.9000 3 0.00 ! ALLOW ALI SUL ION
|
|
! improved CSSC dihedral in DMDS 5/15/92 (FL)
|
|
H NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
H NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
H NH1 C CT2 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
H NH1 C CT3 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
H NH1 CT1 C 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
H NH1 CT1 CC 0.0000 1 0.00 ! ALLOW PEP POL
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
H NH1 CT1 CD 0.0000 1 0.00 ! ALLOW PEP POL
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
H NH1 CT1 CT1 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
H NH1 CT1 CT2 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
H NH1 CT1 CT3 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
H NH1 CT2 C 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
H NH1 CT2 CC 0.0000 1 0.00 ! ALLOW PEP POL
|
|
! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
|
|
H NH1 CT2 CD 0.0000 1 0.00 ! ALLOW PEP POL
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
H NH1 CT2 CT2 0.0000 1 0.00 ! ALLOW PEP
|
|
! from H NH1 CT2 CT3, for lactams, adm jr.
|
|
H NH1 CT2 CT3 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
H NH2 CC CT1 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO
|
|
! adm jr. 4/10/91, acetamide update
|
|
H NH2 CC CT2 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO
|
|
! adm jr. 4/10/91, acetamide update
|
|
H NH2 CC CT3 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO
|
|
! adm jr. 4/10/91, acetamide update
|
|
H NH2 CC CP1 2.5000 2 180.00 ! ALLOW PEP POL ARO PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
H NR1 CPH1 CPH1 1.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 7/20/89
|
|
H NR1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
|
|
H NR1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
|
|
H NR3 CPH1 CPH1 1.4000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
H NR3 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
|
|
H NR3 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
|
|
H OH1 CA CA 0.9900 2 180.00 ! ALLOW ARO ALC
|
|
! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92
|
|
H OH1 CT1 CT3 1.3300 1 0.00 ! ALLOW ALC
|
|
! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT1 CT3 0.1800 2 0.00 ! ALLOW ALC
|
|
! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT1 CT3 0.3200 3 0.00 ! ALLOW ALC
|
|
! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT2 CT2 1.3000 1 0.00 ! ALLOW ALC
|
|
! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT2 CT2 0.3000 2 0.00 ! ALLOW ALC
|
|
! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT2 CT2 0.4200 3 0.00 ! ALLOW ALC
|
|
! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT2 CT3 1.3000 1 0.00 ! ALLOW ALC
|
|
! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT2 CT3 0.3000 2 0.00 ! ALLOW ALC
|
|
! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT2 CT3 0.4200 3 0.00 ! ALLOW ALC
|
|
! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
HA1 CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL
|
|
! adm jr. 4/10/91, acetamide update
|
|
HA2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA1 CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO
|
|
! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
|
|
HA2 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO
|
|
! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
|
|
HA2 CT2 NH1 C 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
HA2 CT2 NH1 H 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
HA2 CT2 S CT3 0.2800 3 0.00 ! ALLOW ALI SUL ION
|
|
! DTN 8/24/90
|
|
HA3 CT3 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO
|
|
! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
|
|
HA3 CT3 CS HA2 0.1600 3 0.00 ! ALLOW SUL
|
|
! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HA3 CT3 CS HA3 0.1600 3 0.00 ! ALLOW SUL
|
|
! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HA3 CT3 CT2 CA 0.0400 3 0.00 ! ALLOW ARO
|
|
! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
|
|
HA3 CT3 NH1 C 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
HA3 CT3 NH1 H 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
HA3 CT3 S CT2 0.2800 3 0.00 ! ALLOW ALI SUL ION
|
|
! DTN 8/24/90
|
|
HE1 CE1 CE1 HE1 1.0000 2 180.00 !
|
|
! 2-butene, adm jr., 8/98 update
|
|
CT3 CE1 CE1 HE1 1.0000 2 180.00 !
|
|
! 2-butene, adm jr., 8/98 update
|
|
HE1 CE1 CE2 HE2 5.2000 2 180.00 !
|
|
! for propene, yin/adm jr., 12/95
|
|
HE1 CE1 CT2 HA2 0.0000 3 0.00
|
|
! butene, adm jr., 2/00 update
|
|
HE1 CE1 CT2 CT3 0.1200 3 0.00 !
|
|
! for butene, yin/adm jr., 12/95
|
|
HE1 CE1 CT3 HA3 0.0000 3 0.00
|
|
! butene, adm jr., 2/00 update
|
|
HE2 CE2 CE1 CT2 5.2000 2 180.00 !
|
|
! for butene, yin/adm jr., 12/95
|
|
HB1 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB1 CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB1 CP1 NP CP3 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB1 CT1 NH1 C 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB1 CT1 NH1 H 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB2 CT2 NH1 C 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB2 CT2 NH1 H 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HC NH2 CT2 HB2 0.1100 3 0.00
|
|
!from X CT3 NH2 X, neutral glycine, adm jr.
|
|
HC NH2 CT2 CD 0.1100 3 0.00
|
|
!from X CT3 NH2 X, neutral glycine, adm jr.
|
|
HC NH2 CT2 CT2 0.1100 3 0.00
|
|
!from X CT3 NH2 X, neutral lysine
|
|
HC NH2 CT2 HA2 0.1100 3 0.00
|
|
!from X CT3 NH2 X, neutral lysine
|
|
HC NP CP1 C 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HC NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HC NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HC NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HC NP CP1 HB1 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HC NP CP3 CP2 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HC NP CP3 HA2 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HP CA CA CA 4.2000 2 180.00 ! ALLOW ARO
|
|
! JES 8/25/89 benzene
|
|
HP CA CA CT2 4.2000 2 180.00 ! ALLOW ARO
|
|
! JES 8/25/89 toluene and ethylbenzene
|
|
HP CA CA CT3 4.2000 2 180.00 ! ALLOW ARO
|
|
! toluene, adm jr., 3/7/92
|
|
HP CA CA HP 2.4000 2 180.00 ! ALLOW ARO
|
|
! JES 8/25/89 benzene
|
|
HR1 CPH1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
HR1 CPH1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
HR1 CPH1 CPH1 HR1 1.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90, his
|
|
HR1 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
HR1 CPH1 NR3 H 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
HR1 CPH2 NR1 CPH1 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
HR1 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
HR1 CPH2 NR2 CPH1 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
HR2 CPH2 NR3 CPH1 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
HR2 CPH2 NR3 H 0.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90, YES, 0.0
|
|
HR3 CPH1 CPH1 CT2 2.0000 2 180.00 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HR3 CPH1 CPH1 CT3 2.0000 2 180.00 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HR3 CPH1 CPH1 HR3 2.0000 2 180.00 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HR3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HR3 CPH1 NR1 H 1.0000 2 180.00 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HR3 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HS S CT2 CT3 0.2400 1 0.00 ! ALLOW ALI SUL ION
|
|
! ethanethiol C-C-S-H surface, adm jr., 4/18/93
|
|
HS S CT2 CT3 0.1500 2 0.00 ! ALLOW ALI SUL ION
|
|
! ethanethiol C-C-S-H surface, adm jr., 4/18/93
|
|
HS S CT2 CT3 0.2700 3 0.00 ! ALLOW ALI SUL ION
|
|
! ethanethiol C-C-S-H surface, adm jr., 4/18/93
|
|
HS S CT2 HA2 0.2000 3 0.00 ! ALLOW ALI SUL ION
|
|
! methanethiol pure solvent, adm jr., 6/22/92
|
|
HS S CT3 HA3 0.2000 3 0.00 ! ALLOW ALI SUL ION
|
|
! methanethiol pure solvent, adm jr., 6/22/92
|
|
N C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT3 HA3 0.0000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO
|
|
! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
|
|
NH1 C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH1 C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH1 C CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH1 C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH1 C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH1 C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH1 C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
|
|
NH1 C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
|
|
NH1 C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
|
|
NH1 C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
NH1 C CT1 NH1 0.6000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
|
|
NH1 C CT2 CT2 0.0000 1 0.00 ! ALLOW PEP
|
|
! from NH1 C CT1 CT2, for lactams, adm jr.
|
|
NH1 C CT2 HA2 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
NH1 C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
NH1 C CT2 NH1 0.6000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
|
|
NH1 C CT3 HA3 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
NH1 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH1 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH2 CC CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH2 CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH2 CC CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH2 CC CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH2 CC CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH2 CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH2 CC CT2 HA2 0.0000 3 180.00 ! ALLOW POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
NH3 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH3 CT1 C NH1 0.6000 1 0.00 ! ALLOW PEP PRO
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
|
|
NH3 CT1 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
|
|
NH3 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
!!!NH3 CT2 C NH1 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
!!! ! adm jr. 3/24/92, for PRES GLYP
|
|
NH3 CT2 C NH1 1.0000 1 0.00 ! ALLOW PEP PRO
|
|
! RB 1/07/11, based on graf et al Gly 3 N-ter J-couplings for PRES GLYP
|
|
NH3 CT2 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
|
|
NP CP1 C N 0.3000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NP CP1 C NH1 0.3000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NP CP1 CC NH2 0.3000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NR1 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
|
|
NR1 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
|
|
NR1 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
NR1 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR1 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR1 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR1 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR1 CPH2 NR2 CPH1 14.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
NR2 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
|
|
NR2 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
|
|
NR2 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
NR2 CPH1 CPH1 NR1 14.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
!NR2 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO
|
|
! HIS CB-CG TORSION,
|
|
NR2 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO
|
|
! HIS CB-CG TORSION,
|
|
NR2 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO
|
|
! HIS CB-CG TORSION,
|
|
NR2 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR2 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR2 CPH2 NR1 CPH1 14.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
NR2 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
NR3 CPH1 CPH1 CT2 2.5000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
NR3 CPH1 CPH1 CT3 2.5000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
NR3 CPH1 CPH1 HR1 2.5000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
NR3 CPH1 CPH1 NR3 12.0000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
NR3 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR3 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR3 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR3 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR3 CPH2 NR3 CPH1 12.0000 2 180.00 ! ALLOW ARO
|
|
! his, ADM JR., 7/20/89
|
|
NR3 CPH2 NR3 H 1.4000 2 180.00 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
O C CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C CP1 HB1 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C CT1 CT1 1.4000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
|
|
O C CT1 CT2 1.4000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
|
|
O C CT1 CT3 1.4000 1 0.00 ! ALLOW PEP
|
|
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
|
|
O C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
O C CT1 NH1 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
O C CT1 NH3 0.0000 1 0.00 ! ALLOW PEP PRO
|
|
! Backbone parameter set made complete RLD 8/8/90
|
|
O C CT2 CT2 1.4000 1 0.00 ! ALLOW PEP
|
|
! from O C CT1 CT2, for lactams, adm jr.
|
|
O C CT2 HA2 0.0000 3 180.00 ! ALLOW POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
O C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
O C CT2 NH1 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
O C CT2 NH3 0.0000 1 0.00 ! ALLOW PEP PRO
|
|
! Backbone parameter set made complete RLD 8/8/90
|
|
O C CT3 HA3 0.0000 3 180.00 ! ALLOW POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
O C N CP1 2.7500 2 180.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C N CP1 0.3000 4 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C N CP3 2.7500 2 180.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C N CP3 0.3000 4 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
O C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
O C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
O C NH1 H 2.5000 2 180.00 ! ALLOW PEP
|
|
! Gives appropriate NMA cis/trans barrier. (LK)
|
|
O CC CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O CC CP1 HB1 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O CC CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O CC CT2 HA2 0.0000 3 180.00 ! ALLOW POL
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
O CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO
|
|
! adm jr. 4/10/91, acetamide update
|
|
OB CD OS CT2 0.9650 1 180.00 ! ALLOW PEP POL
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
OB CD OS CT2 3.8500 2 180.00 ! ALLOW PEP POL
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
OB CD OS CT3 0.9650 1 180.00 ! ALLOW PEP POL
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
OB CD OS CT3 3.8500 2 180.00 ! ALLOW PEP POL
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
OC CA CA CA 3.1000 2 180.00 ! ALLOW ARO
|
|
! adm jr. 8/27/91, phenoxide
|
|
OC CA CA HP 4.2000 2 180.00 ! ALLOW ARO
|
|
! adm jr. 8/27/91, phenoxide
|
|
OC CC CP1 CP2 0.1600 3 0.00 ! ALLOW PEP PRO POL
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
OC CC CP1 HB1 0.1600 3 0.00 ! ALLOW PEP PRO POL
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
OC CC CP1 N 0.1600 3 0.00 ! ALLOW PEP PRO POL
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
OC CC CP1 NP 0.1600 3 0.00 ! ALLOW PEP PRO POL
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
OC CC CT1 NH3 3.2000 2 180.00 ! ALLOW PEP PRO
|
|
! adm jr. 4/17/94, zwitterionic glycine
|
|
OC CC CT2 NH3 3.2000 2 180.00 ! ALLOW PEP PRO
|
|
! adm jr. 4/17/94, zwitterionic glycine
|
|
OH1 CA CA CA 3.1000 2 180.00 ! ALLOW ARO
|
|
! JES 8/25/89 phenol
|
|
OH1 CA CA HP 4.2000 2 180.00 ! ALLOW ARO
|
|
! JES 8/25/89 phenol
|
|
S CT2 CT2 HA2 0.0100 3 0.00 ! ALLOW ALI SUL ION
|
|
! DTN 8/24/90
|
|
SM CT2 CT2 HA2 0.0100 3 0.00 ! ALLOW ALI SUL ION
|
|
! DTN 8/24/90
|
|
SM SM CT2 CT1 0.3100 3 0.00 ! ALLOW SUL ALI
|
|
! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90
|
|
SM SM CT2 CT2 0.3100 3 0.00 ! ALLOW SUL ALI
|
|
! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90
|
|
SM SM CT2 CT3 0.3100 3 0.00 ! ALLOW SUL ALI
|
|
! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90
|
|
SM SM CT2 HA2 0.1580 3 0.00 ! ALLOW ALI SUL ION
|
|
! expt. dimethyldisulfide, 3/26/92 (FL)
|
|
SM SM CT3 HA3 0.1580 3 0.00 ! ALLOW ALI SUL ION
|
|
! expt. dimethyldisulfide, 3/26/92 (FL)
|
|
SS CS CT3 HA3 0.1500 3 0.00 ! ALLOW SUL
|
|
! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
X C NC2 X 2.2500 2 180.00 ! ALLOW PEP POL ARO
|
|
! 9.0->2.25 GUANIDINIUM (KK)
|
|
X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC
|
|
! adm jr, 10/17/90, acetic acid C-Oh rotation barrier
|
|
X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
X CE1 CE1 X 0.1500 1 0.00
|
|
! 2-butene, adm jr., 2/00 update
|
|
X CE1 CE1 X 8.5000 2 180.00
|
|
! 2-butene, adm jr., 2/00 update
|
|
X CE2 CE2 X 4.9000 2 180.00 !
|
|
! for ethene, yin/adm jr., 12/95
|
|
X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
X CP1 CC X 0.0000 6 180.00 ! ALLOW POL PEP
|
|
! changed to 0.0 RLD 5/19/92
|
|
X CP1 CD X 0.0000 6 180.00 ! ALLOW POL PEP
|
|
! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
|
|
X CP1 CP2 X 0.1400 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
X CP2 CP2 X 0.1600 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
X CP3 CP2 X 0.1400 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
X CT1 CC X 0.0500 6 180.00 ! ALLOW POL PEP
|
|
! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
|
|
X CT1 CD X 0.0000 6 180.00 ! ALLOW POL PEP
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
X CT1 CT1 X 0.2000 3 0.00 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
X CT1 CT3 X 0.2000 3 0.00 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
X CT1 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL
|
|
! 0.715->0.10 METHYLAMMONIUM (KK)
|
|
X CT1 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO
|
|
! EMB 11/21/89 methanol vib fit
|
|
X CT1 OS X -0.1000 3 0.00 ! ALLOW PEP POL
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
X CT2 CA X 0.0000 6 0.00 ! ALLOW ALI ARO
|
|
! toluene, adm jr., 3/7/92
|
|
X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP
|
|
! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
|
|
X CT2 CD X 0.0000 6 180.00 ! ALLOW POL PEP
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
X CT2 CT2 X 0.1900 3 0.00 ! ALLOW ALI
|
|
! alkane, 4/98, yin and mackerell
|
|
X CT2 CT3 X 0.1600 3 0.00 ! ALLOW ALI
|
|
! alkane, 4/98, yin and mackerell
|
|
X CT2 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL
|
|
! methylguanidinium, adm jr., 3/26/92
|
|
X CT2 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL
|
|
! 0.715->0.10 METHYLAMMONIUM (KK)
|
|
X CT2 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO
|
|
! EMB 11/21/89 methanol vib fit
|
|
X CT2 OS X -0.1000 3 0.00 ! ALLOW PEP POL
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
X CT3 CA X 0.0000 6 0.00 ! ALLOW ALI ARO
|
|
! toluene, adm jr., 3/7/92
|
|
X CT3 CC X 0.0500 6 180.00 ! ALLOW POL PEP
|
|
! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
|
|
X CT3 CD X 0.0000 6 180.00 ! ALLOW POL PEP
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
X CT3 CT3 X 0.1525 3 0.00 ! ALLOW ALI
|
|
! alkane, 4/98, yin and mackerell
|
|
X CT3 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL
|
|
! methylguanidinium, adm jr., 3/26/92
|
|
X CT3 NH2 X 0.1100 3 0.00 ! ALLOW POL
|
|
! methylamine geom/freq, adm jr., 6/2/92
|
|
X CT3 NH3 X 0.0900 3 0.00 ! ALLOW ALI POL
|
|
! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92
|
|
X CT3 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO
|
|
! EMB 11/21/89 methanol vib fit
|
|
X CT3 OS X -0.1000 3 0.00 ! ALLOW PEP POL
|
|
! adm jr. 3/19/92, from lipid methyl acetate
|
|
|
|
!chi1/chi2 fitting, Zhu, 2011
|
|
!directly transferred parameters
|
|
NH1 CT1 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT1 X
|
|
HB1 CT1 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT1 X
|
|
HB1 CT1 CT1 CT3 0.2000 3 0.00 ! From X CT1 CT1 X
|
|
HA1 CT1 CT1 C 0.2000 3 0.00 ! From X CT1 CT1 X
|
|
!
|
|
NH1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HB1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HB1 CT1 CT2 OH1 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HB1 CT1 CT2 CT2 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HA2 CT2 CT1 C 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HA2 CT2 OH1 H 0.1400 3 0.00 ! From X CT2 OH1 X
|
|
!
|
|
CT1 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
HA2 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
HA2 CT2 CT2 CC 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
!
|
|
HB1 CT1 CT2 S 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
!Arg
|
|
CT2 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
CT2 CT2 CT2 NC2 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
CT2 CT2 NC2 HC 0.0000 6 180.00 ! From X CT2 NC2 X
|
|
CT2 CT2 NC2 C 0.0000 6 180.00 ! From X CT2 NC2 X
|
|
HA2 CT2 CT2 NC2 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
CT2 NC2 C NC2 2.2500 2 180.00 ! From X C NC2 X
|
|
HA2 CT2 NC2 HC 0.0000 6 180.00 ! From X CT2 NC2 X
|
|
HA2 CT2 NC2 C 0.0000 6 180.00 ! From X CT2 NC2 X
|
|
NC2 C NC2 HC 2.2500 2 180.00 ! From X C NC2 X
|
|
!Asn
|
|
HB1 CT1 CT2 CC 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
!Trp
|
|
HB1 CT1 CT2 CY 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
!Asp
|
|
HA2 CT2 CC OC 0.0500 6 180.00 ! From X CT2 CC X
|
|
!Hsd/Hse
|
|
HB1 CT1 CT2 CPH1 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
!Ile,Leu,Val
|
|
CT1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X
|
|
CT1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HB1 CT1 CT1 CT2 0.2000 3 0.00 ! From X CT1 CT1 X
|
|
CT1 CT2 CT3 HA3 0.1600 3 0.00 ! From X CT2 CT3 X
|
|
HA1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X
|
|
HA1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HA1 CT1 CT2 CT3 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
CT3 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
CT3 CT1 CT2 CT3 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HA3 CT3 CT1 CT2 0.2000 3 0.00 ! From X CT1 CT3 X
|
|
HA2 CT2 CT3 HA3 0.1600 3 0.00 ! From X CT2 CT3 X
|
|
CT1 CT2 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HB1 CT1 CT2 CT1 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
CT3 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X
|
|
!Lys
|
|
CT2 CT2 CT2 NH3 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
CT2 CT2 NH3 HC 0.1000 3 0.00 ! From X CT2 NH3 X
|
|
HA2 CT2 CT2 NH3 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
HA2 CT2 NH3 HC 0.1000 3 0.00 ! From X CT2 NH3 X
|
|
!Tyr/Phe
|
|
HB1 CT1 CT2 CA 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HA2 CT2 CA CA 0.0000 6 0.00 ! From X CT2 CA X
|
|
!Thr
|
|
HB1 CT1 CT1 OH1 0.2000 3 0.00 ! From X CT1 CT1 X
|
|
HA1 CT1 OH1 H 0.1400 3 0.00 ! From X CT1 OH1 X
|
|
OH1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X
|
|
!Gln
|
|
CT2 CT2 CC O 0.0500 6 180.00 ! From X CT2 CC X
|
|
CT2 CT2 CC NH2 0.0500 6 180.00 ! From X CT2 CC X
|
|
!Glu
|
|
CT2 CT2 CC OC 0.0500 6 180.00 ! From X CT2 CC X
|
|
!Glu/Hsp
|
|
NH1 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
NH2 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X !N terminus
|
|
NH3 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X !N terminus
|
|
CT1 CT2A CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
HB1 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HB1 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HA2 CT2A CT1 C 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
HA2 CT2A CT1 CC 0.2000 3 0.00 ! RB: added for C-ter Glu
|
|
HA2 CT2A CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
HA2 CT2A CT2 CC 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
HB1 CT1 CT2A CPH1 0.2000 3 0.00 ! From X CT1 CT2 X
|
|
C NH1 CT1 CT2A 1.8000 1 0.00 ! from CT2 CT1 NH1 C
|
|
H NH1 CT1 CT2A 0.0000 1 0.00 ! from H NH1 CT1 CT2
|
|
CT2A CT1 C O 1.4000 1 0.00 ! from O C CT1 CT2
|
|
CT2A CT1 C NH1 0.0000 1 0.00 ! NH1 C CT1 CT2
|
|
CT2A CT1 C N 0.0000 1 0.00 ! RB: added for GLU-PRO in UBQ
|
|
! Glup
|
|
CT1 CT2A CT2 CD 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
HA2 CT2A CT2 CD 0.1900 3 0.00 ! From X CT2 CT2 X
|
|
CT2A CPH1 CPH1 HR1 1.0000 2 180.00 ! from HR1 CPH1 CPH1 CT2
|
|
CT2A CPH1 CPH1 NR3 2.5000 2 180.00 ! from NR3 CPH1 CPH1 CT2
|
|
CT2A CPH1 NR3 H 3.0000 2 180.00 ! from H NR3 CPH1 CT2
|
|
CT2A CPH1 NR3 CPH2 2.5000 2 180.00 ! from CT2 CPH1 NR3 CPH2
|
|
HA2 CT2A CPH1 CPH1 0.0000 3 0.00 ! from HA2 CT2 CPH1 CPH1
|
|
HA2 CT2A CPH1 NR3 0.1900 3 0.00 ! from NR3 CPH1 CT2 HA2
|
|
|
|
! Fit dihedrals
|
|
! Variable cutoff based on QM and weighted in favor of alphaR and EXT (5:5:1)
|
|
! Shared dihedrals were fitted simultaneously
|
|
|
|
! Group-fitted for Lys/Arg/Gln/Met
|
|
C CT1 CT2 CT2 0.3500 1 180.00
|
|
C CT1 CT2 CT2 0.4200 2 180.00
|
|
C CT1 CT2 CT2 1.9100 3 180.00
|
|
CT2 CT2 CT1 NH1 0.8800 1 180.00
|
|
CT2 CT2 CT1 NH1 0.0000 2 180.00
|
|
CT2 CT2 CT1 NH1 1.9000 3 0.00
|
|
CC CT2 CT2 CT1 1.8400 1 180.00
|
|
CC CT2 CT2 CT1 0.8400 2 180.00
|
|
CC CT2 CT2 CT1 0.3900 3 180.00
|
|
CT1 CT2 CT2 CT2 0.6300 1 180.00
|
|
CT1 CT2 CT2 CT2 0.0100 2 0.00
|
|
CT1 CT2 CT2 CT2 0.1500 3 0.00
|
|
CT1 CT2 CT2 S 0.1400 1 180.00
|
|
CT1 CT2 CT2 S 0.5400 2 0.00
|
|
CT1 CT2 CT2 S 0.6900 3 0.00
|
|
! Fitted Asn
|
|
C CT1 CT2 CC 1.4100 1 180.00
|
|
C CT1 CT2 CC 1.2900 2 180.00
|
|
C CT1 CT2 CC 0.5900 3 180.00
|
|
CC CT2 CT1 NH1 0.2800 1 180.00
|
|
CC CT2 CT1 NH1 0.5000 2 180.00
|
|
CC CT2 CT1 NH1 0.3800 3 0.00
|
|
CT1 CT2 CC NH2 0.6200 1 180.00
|
|
CT1 CT2 CC NH2 0.6600 2 180.00
|
|
CT1 CT2 CC NH2 0.7200 3 180.00
|
|
CT1 CT2 CC O 0.4200 1 180.00
|
|
CT1 CT2 CC O 0.1500 2 180.00
|
|
CT1 CT2 CC O 0.9500 3 180.00
|
|
! Fitted Asp
|
|
C CT1 CT2A CC 1.6100 1 180.00
|
|
C CT1 CT2A CC 1.2900 2 180.00
|
|
C CT1 CT2A CC 0.5900 3 180.00
|
|
CC CT2A CT1 NH1 0.6800 1 180.00
|
|
CC CT2A CT1 NH1 0.1000 2 180.00
|
|
CC CT2A CT1 NH1 0.3800 3 0.00
|
|
CT1 CT2A CC OC 0.8400 1 0.00
|
|
CT1 CT2A CC OC 0.9800 2 180.00
|
|
CT1 CT2A CC OC 1.4600 3 0.00
|
|
! Fitted Cys
|
|
CT1 CT2 S HS 0.2000 1 0.00
|
|
CT1 CT2 S HS 0.6500 2 0.00
|
|
CT1 CT2 S HS 0.2200 3 0.00
|
|
C CT1 CT2 S 0.2400 1 180.00
|
|
C CT1 CT2 S 0.7500 2 180.00
|
|
C CT1 CT2 S 1.3500 3 180.00
|
|
NH1 CT1 CT2 S 0.3400 1 0.00
|
|
NH1 CT1 CT2 S 0.5000 2 180.00
|
|
NH1 CT1 CT2 S 1.4300 3 0.00
|
|
! Fitted Glu
|
|
CC CT2 CT2A CT1 0.0000 1 180.00
|
|
CC CT2 CT2A CT1 0.3800 2 180.00
|
|
CC CT2 CT2A CT1 0.5900 3 180.00
|
|
C CT1 CT2A CT2 0.1100 1 0.00
|
|
C CT1 CT2A CT2 0.9800 2 180.00
|
|
C CT1 CT2A CT2 1.6000 3 180.00
|
|
CC CT1 CT2A CT2 1.6000 3 180.00
|
|
CT2 CT2A CT1 NH1 0.3000 1 0.00
|
|
CT2 CT2A CT1 NH1 0.3500 2 0.00
|
|
CT2 CT2A CT1 NH1 1.7600 3 0.00
|
|
! Group-fitted for Hsd/Hse
|
|
CPH1 CPH1 CT2 CT1 1.7400 1 0.00
|
|
CPH1 CPH1 CT2 CT1 0.1500 2 0.00
|
|
CPH1 CPH1 CT2 CT1 0.7700 3 180.00
|
|
CT1 CT2 CPH1 NR1 1.4900 1 0.00
|
|
CT1 CT2 CPH1 NR1 0.0900 2 180.00
|
|
CT1 CT2 CPH1 NR1 0.7900 3 180.00
|
|
CT1 CT2 CPH1 NR2 1.0900 1 0.00
|
|
CT1 CT2 CPH1 NR2 0.0900 2 0.00
|
|
CT1 CT2 CPH1 NR2 0.6700 3 180.00
|
|
C CT1 CT2 CPH1 0.1800 1 180.00
|
|
C CT1 CT2 CPH1 0.6400 2 180.00
|
|
C CT1 CT2 CPH1 0.8700 3 180.00
|
|
CPH1 CT2 CT1 NH1 0.0000 1 0.00
|
|
CPH1 CT2 CT1 NH1 0.0000 2 180.00
|
|
CPH1 CT2 CT1 NH1 0.9000 3 0.00
|
|
! Fitted Hsp
|
|
CPH1 CPH1 CT2A CT1 2.0400 1 0.00
|
|
CPH1 CPH1 CT2A CT1 0.4400 2 0.00
|
|
CPH1 CPH1 CT2A CT1 0.1300 3 180.00
|
|
CT1 CT2A CPH1 NR3 0.5300 1 180.00
|
|
CT1 CT2A CPH1 NR3 0.4200 2 180.00
|
|
CT1 CT2A CPH1 NR3 0.3000 3 180.00
|
|
C CT1 CT2A CPH1 1.7500 1 180.00
|
|
C CT1 CT2A CPH1 0.1300 2 0.00
|
|
C CT1 CT2A CPH1 1.8600 3 180.00
|
|
CPH1 CT2A CT1 NH1 1.0900 1 180.00
|
|
CPH1 CT2A CT1 NH1 0.2200 2 180.00
|
|
CPH1 CT2A CT1 NH1 2.3200 3 0.00
|
|
! Group-fitted for Ile/Thr
|
|
CT1 CT1 CT2 CT3 0.3800 1 180.00
|
|
CT1 CT1 CT2 CT3 0.1300 2 180.00
|
|
CT1 CT1 CT2 CT3 0.2900 3 180.00
|
|
C CT1 CT1 CT2 0.1000 1 180.00
|
|
C CT1 CT1 CT2 0.5200 2 180.00
|
|
C CT1 CT1 CT2 0.2900 3 180.00
|
|
CT2 CT1 CT1 NH1 0.1200 1 180.00
|
|
CT2 CT1 CT1 NH1 0.3600 2 180.00
|
|
CT2 CT1 CT1 NH1 0.4100 3 0.00
|
|
! Fitted Leu
|
|
CT1 CT2 CT1 CT3 0.0500 1 0.00
|
|
CT1 CT2 CT1 CT3 0.1000 2 180.00
|
|
CT1 CT2 CT1 CT3 0.0100 3 180.00
|
|
C CT1 CT2 CT1 0.3200 1 180.00
|
|
C CT1 CT2 CT1 0.6100 2 180.00
|
|
C CT1 CT2 CT1 0.7200 3 180.00
|
|
CT1 CT2 CT1 NH1 0.4800 1 180.00
|
|
CT1 CT2 CT1 NH1 0.4200 2 180.00
|
|
CT1 CT2 CT1 NH1 0.6500 3 0.00
|
|
! Group-fitted for Phe/Tyr
|
|
CA CA CT2 CT1 1.0700 1 0.00
|
|
CA CA CT2 CT1 0.2400 2 180.00
|
|
CA CA CT2 CT1 0.1700 3 180.00
|
|
C CT1 CT2 CA 1.2800 1 180.00
|
|
C CT1 CT2 CA 0.9400 2 180.00
|
|
C CT1 CT2 CA 1.5700 3 180.00
|
|
CA CT2 CT1 NH1 0.5200 1 180.00
|
|
CA CT2 CT1 NH1 0.6200 2 180.00
|
|
CA CT2 CT1 NH1 1.5800 3 0.00
|
|
! Fitted Ser
|
|
CT1 CT2 OH1 H 0.0200 1 0.00
|
|
CT1 CT2 OH1 H 0.5600 2 0.00
|
|
CT1 CT2 OH1 H 0.4900 3 0.00
|
|
C CT1 CT2 OH1 0.6500 1 180.00
|
|
C CT1 CT2 OH1 0.2500 2 180.00
|
|
C CT1 CT2 OH1 1.1700 3 180.00
|
|
NH1 CT1 CT2 OH1 0.1800 1 180.00
|
|
NH1 CT1 CT2 OH1 0.1900 2 180.00
|
|
NH1 CT1 CT2 OH1 1.4600 3 0.00
|
|
! Group-fitted for Ile/Thr
|
|
CT1 CT1 OH1 H 0.1800 1 0.00
|
|
CT1 CT1 OH1 H 0.0600 2 0.00
|
|
CT1 CT1 OH1 H 0.2500 3 0.00
|
|
C CT1 CT1 OH1 0.7900 1 180.00
|
|
C CT1 CT1 OH1 0.3900 2 180.00
|
|
C CT1 CT1 OH1 0.9900 3 180.00
|
|
NH1 CT1 CT1 OH1 0.0900 1 0.00
|
|
NH1 CT1 CT1 OH1 0.1900 2 180.00
|
|
NH1 CT1 CT1 OH1 0.1700 3 0.00
|
|
! Fitted Trp
|
|
CA CY CT2 CT1 0.0300 1 0.00
|
|
CA CY CT2 CT1 0.5500 2 0.00
|
|
CA CY CT2 CT1 0.3900 3 180.00
|
|
CPT CY CT2 CT1 0.3600 1 180.00
|
|
CPT CY CT2 CT1 0.0500 2 0.00
|
|
CPT CY CT2 CT1 0.1900 3 180.00
|
|
C CT1 CT2 CY 1.0900 1 180.00
|
|
C CT1 CT2 CY 0.5000 2 180.00
|
|
C CT1 CT2 CY 1.1700 3 180.00
|
|
CY CT2 CT1 NH1 0.2900 1 180.00
|
|
CY CT2 CT1 NH1 0.6600 2 180.00
|
|
CY CT2 CT1 NH1 1.1700 3 0.00
|
|
! Fitted Val
|
|
C CT1 CT1 CT3 0.1400 1 180.00
|
|
C CT1 CT1 CT3 0.2600 2 180.00
|
|
C CT1 CT1 CT3 0.3300 3 180.00
|
|
CT3 CT1 CT1 NH1 0.1800 1 0.00
|
|
CT3 CT1 CT1 NH1 0.0600 2 0.00
|
|
CT3 CT1 CT1 NH1 0.5900 3 0.00
|
|
!ASP, CT2->CT2A, jshim
|
|
H NH1 CT2A CC 0.0000 1 0.00
|
|
X CT2A CC X 0.0500 6 180.00
|
|
HB1 CT1 CT2A CC 0.2000 3 0.00
|
|
HA2 CT2A CC OC 0.0500 6 180.00
|
|
NH3 CT1 CT2A HA2 0.2000 3 0.00
|
|
NH3 CT1 CT2A CC 0.2000 3 0.00
|
|
CC CT2A CT1 CC 0.2000 3 0.00
|
|
!termini specific terms
|
|
CPH1 CT2A CT1 CC 0.2000 3 0.00
|
|
CPH1 CT2A CT1 NH3 0.2000 3 0.00
|
|
CPH1 CT2A CT1 CD 0.2000 3 0.00
|
|
HA2 CT2A CT1 CD 0.2000 3 0.00
|
|
CT2 CT2A CT1 CD 0.2000 3 0.00
|
|
! RESI CYSM and PRES CYSD
|
|
H NH2 CT1 CS 0.1100 3 0.00 ! from H NH2 CT1 CT2 or H NH2 CT1 CT2 , kevo
|
|
CS CT1 NH1 C 1.8000 1 0.00 ! from CT2 CT1 NH1 C or CT2A CT1 NH1 C , kevo
|
|
H NH1 CT1 CS 0.0000 1 0.00 ! from H NH1 CT1 CT2 or H NH1 CT1 CT2 , kevo
|
|
N C CT1 CS 0.0000 1 0.00 ! from N C CT1 CT2 or N C CT1 CT2 , kevo
|
|
NH1 C CT1 CS 0.0000 1 0.00 ! from NH1 C CT1 CT2 or NH1 C CT1 CT2 , kevo
|
|
O C CT1 CS 1.4000 1 0.00 ! from O C CT1 CT2 or O C CT1 CT2 , kevo
|
|
HA2 CS CT1 C 0.2000 3 0.00 ! from HA2 CT2 CT1 C or HA2 CT2A CT1 C , kevo
|
|
NH1 CT1 CS HA2 0.2000 3 0.00 ! from NH1 CT1 CT2 HA2 or NH1 CT1 CT2A HA2 , kevo
|
|
HB1 CT1 CS HA2 0.2000 3 0.00 ! from HB1 CT1 CT2 HA2 or HB1 CT1 CT2A HA2 , kevo
|
|
HB1 CT1 CS SS 0.2000 3 0.00 ! from HB1 CT1 CT2 S or HB1 CT1 CT2A S , kevo
|
|
C CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
NH1 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
! Termini
|
|
NH3 CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
NH3 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
NH2 CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
NH2 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
CC CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
CC CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
CD CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
CD CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
! PRES SERD
|
|
NH1 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
NH2 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
NH3 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
C CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
CC CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
CD CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
HB1 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
|
|
|
|
IMPROPER
|
|
!
|
|
!V(improper) = Kpsi(psi - psi0)**2
|
|
!
|
|
!Kpsi: kcal/mole/rad**2
|
|
!psi0: degrees
|
|
!note that the second column of numbers (0) is ignored
|
|
!
|
|
!atom types Kpsi psi0
|
|
!
|
|
HE2 HE2 CE2 CE2 3.0 0 0.00 !
|
|
! for ethene, yin/adm jr., 12/95
|
|
HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO
|
|
! his, adm jr., 7/05/90
|
|
HR1 NR2 NR1 CPH2 0.5000 0 0.0000 ! ALLOW ARO
|
|
! his, adm jr., 7/05/90
|
|
HR3 CPH1 NR1 CPH1 0.5000 0 0.0000 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HR3 CPH1 NR2 CPH1 0.5000 0 0.0000 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HR3 CPH1 NR3 CPH1 1.0000 0 0.0000 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HR3 NR1 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HR3 NR2 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
N C CP1 CP3 0.0000 0 0.0000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92
|
|
NC2 X X C 45.0000 0 0.0000 ! ALLOW PEP POL ARO
|
|
! mp2/6-311g** guan vibrational data, adm jr., 1/04
|
|
C HC HC NC2 0.0 0 0.0
|
|
! mp2/6-311g** guan vibrational data, adm jr., 1/04
|
|
NC2 X X HC -2.0 0 0.0
|
|
! mp2/6-311g** guan vibrational data, adm jr., 1/04
|
|
NH1 X X H 20.0000 0 0.0000 ! ALLOW PEP POL ARO
|
|
! NMA Vibrational Modes (LK)
|
|
NH2 X X H 4.0000 0 0.0000 ! ALLOW POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
NR1 CPH1 CPH2 H 0.4500 0 0.0000 ! ALLOW ARO
|
|
! his, adm jr., 7/05/90
|
|
NR1 CPH2 CPH1 H 0.4500 0 0.0000 ! ALLOW ARO
|
|
! his, adm jr., 7/05/90
|
|
NR3 CPH1 CPH2 H 1.2000 0 0.0000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
NR3 CPH2 CPH1 H 1.2000 0 0.0000 ! ALLOW ARO
|
|
! his, adm jr., 6/27/90
|
|
O CP1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO
|
|
! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92
|
|
O CT1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
O CT2 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
O CT3 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
O HA1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO
|
|
! adm jr., 5/13/91, formamide geometry and vibrations
|
|
O N CT2 CC 120.0000 0 0.0000 ! ALLOW PEP POL PRO
|
|
! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92
|
|
O NH2 CP1 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO
|
|
! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92
|
|
O NH2 CT1 CC 45.0000 0 0.0000 ! ALLOW PEP POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
O NH2 CT2 CC 45.0000 0 0.0000 ! ALLOW PEP POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
O NH2 CT3 CC 45.0000 0 0.0000 ! ALLOW PEP POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
O NH2 HA1 CC 45.0000 0 0.0000 ! ALLOW PEP POL
|
|
! adm jr., 5/13/91, formamide geometry and vibrations
|
|
O X X C 120.0000 0 0.0000 ! ALLOW PEP POL ARO
|
|
! NMA Vibrational Modes (LK)
|
|
OB X X CD 100.0000 0 0.0000 ! ALLOW ALC ARO POL
|
|
! adm jr., 10/17/90, acetic acid vibrations
|
|
OC X X CC 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION
|
|
! 90.0->96.0 acetate, single impr (KK)
|
|
CC X X CT1 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION
|
|
! 90.0->96.0 acetate, single impr (KK)
|
|
CC X X CT2 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION
|
|
! 90.0->96.0 acetate, single impr (KK)
|
|
CC X X CT3 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION
|
|
! 90.0->96.0 acetate, single impr (KK)
|
|
|
|
CMAP
|
|
! 2D grid correction data.
|
|
! Finalfix3, Feig/Best/MacKerell 2010
|
|
|
|
! Jing Huang/Alex MacKerell adjustments to correct for
|
|
! oversampling of alpha L conformation. 2016/1
|
|
|
|
! alanine map
|
|
C NH1 CT1 C NH1 CT1 C NH1 24
|
|
|
|
! insertion 1
|
|
!-180
|
|
0.13 0.77 0.97 1.25 2.12
|
|
2.72 2.09 1.79 0.78 -0.69
|
|
1.00 -2.20 -4.83 -4.82 -4.91
|
|
-3.59 -2.77 -2.78 -2.45 -2.35
|
|
-2.34 -1.52 -0.95 -0.04
|
|
|
|
!-165
|
|
-0.13 1.38 1.58 1.87 2.40
|
|
2.49 2.44 1.93 1.09 0.64
|
|
0.26 -2.80 -4.01 -4.14 -3.42
|
|
-2.60 -2.30 -1.50 -1.10 -0.86
|
|
-0.64 -0.21 -1.08 -1.12
|
|
|
|
!-150
|
|
0.08 1.42 1.62 2.05 2.65
|
|
2.72 2.32 1.99 1.56 2.46
|
|
-0.23 -1.82 -2.58 -3.01 -2.55
|
|
-1.89 -1.35 -0.73 0.07 -0.23
|
|
-0.77 -1.28 -1.29 -0.82
|
|
|
|
!-135
|
|
0.93 1.52 2.24 2.55 3.11
|
|
2.92 2.46 2.19 2.06 1.85
|
|
0.12 -1.18 -2.00 -2.28 -1.96
|
|
-1.34 -0.93 0.02 0.31 -0.52
|
|
-1.15 -0.98 -0.57 -0.44
|
|
|
|
!-120
|
|
1.36 1.96 2.70 3.04 3.70
|
|
3.56 2.64 2.77 2.72 1.63
|
|
0.71 -0.79 -2.12 -2.63 -1.80
|
|
-0.43 -0.06 0.44 0.91 -0.55
|
|
-0.97 -0.86 -0.25 0.45
|
|
|
|
!-105
|
|
2.05 2.54 2.82 3.09 3.37
|
|
3.55 3.07 2.90 2.96 2.12
|
|
0.91 -0.82 -2.09 -2.24 -1.46
|
|
0.21 0.08 0.77 1.04 -0.12
|
|
-0.32 -0.16 0.31 0.73
|
|
|
|
!-90
|
|
1.45 2.75 2.74 3.16 3.45
|
|
3.34 3.18 3.90 3.34 2.44
|
|
0.91 -0.61 -1.51 -1.62 -0.96
|
|
-0.02 0.42 0.91 0.46 0.15
|
|
-0.07 0.02 0.28 0.75
|
|
|
|
!-75
|
|
1.38 3.35 2.35 3.06 3.81
|
|
3.70 3.58 4.21 3.54 1.69
|
|
0.10 -0.68 -0.12 -0.43 -0.60
|
|
0.23 0.42 0.30 0.55 0.19
|
|
-0.25 -0.19 -0.25 0.47
|
|
|
|
!-60
|
|
0.24 1.23 1.72 3.17 4.21
|
|
4.39 4.28 3.67 2.27 -0.48
|
|
-0.41 -0.04 -0.36 -0.82 -0.17
|
|
0.14 0.27 0.32 0.31 -0.67
|
|
-0.95 -1.53 -1.48 -0.20
|
|
|
|
!-45
|
|
-1.18 0.08 2.35 4.21 5.38
|
|
5.39 4.38 2.46 1.12 0.11
|
|
0.01 -0.15 -0.80 -0.58 0.08
|
|
0.27 -0.05 0.38 0.25 -0.89
|
|
-1.58 -1.95 -1.98 -2.00
|
|
|
|
!-30
|
|
-1.17 1.07 4.18 6.74 6.07
|
|
4.81 2.78 1.32 0.77 -0.01
|
|
0.28 -0.71 1.31 1.52 1.92
|
|
2.22 0.19 0.53 0.33 -1.60
|
|
-2.85 -3.55 -3.28 -2.66
|
|
|
|
!-15
|
|
0.29 5.59 3.73 3.22 3.27
|
|
2.52 1.59 1.38 0.86 0.66
|
|
1.62 0.85 0.51 0.74 1.02
|
|
1.62 -0.34 0.18 -0.61 -2.56
|
|
-3.79 -3.81 -3.16 -1.75
|
|
|
|
!0
|
|
2.83 0.79 0.32 0.48 0.63
|
|
0.98 1.24 1.67 1.65 2.52
|
|
1.61 0.78 0.12 0.07 0.12
|
|
-1.57 -1.21 -1.93 -2.60 -3.79
|
|
-3.93 -3.62 -2.68 -0.92
|
|
|
|
!15
|
|
-0.78 -1.91 -2.05 -1.85 -1.05
|
|
0.18 1.68 2.22 1.36 2.45
|
|
1.44 0.68 -0.24 -0.54 -0.79
|
|
-2.18 -3.21 -4.35 -3.94 -3.91
|
|
-3.46 -2.77 1.76 0.31
|
|
|
|
!30
|
|
-2.96 -3.48 -3.44 -2.40 -1.13
|
|
0.34 1.43 1.39 0.97 2.46
|
|
1.52 0.55 -0.41 -1.48 -3.58
|
|
-4.13 -4.56 -4.44 -3.58 -2.96
|
|
-1.96 -1.07 -1.60 -2.45
|
|
|
|
!45
|
|
-4.02 -3.84 -3.37 -2.33 -0.98
|
|
0.36 0.81 0.75 0.50 1.90
|
|
0.77 -0.42 -3.29 -3.91 -4.52
|
|
-4.89 -3.85 -4.15 -2.67 -2.37
|
|
-2.86 -3.42 -3.67 -3.60
|
|
|
|
!60
|
|
-3.35 -2.98 -2.32 -1.24 -0.26
|
|
0.72 0.67 0.44 2.40 1.63
|
|
-2.01 -3.31 -3.99 -4.53 -4.85
|
|
-3.77 -3.94 -3.89 -2.61 -3.51
|
|
-3.76 -3.64 -3.45 -3.34
|
|
|
|
!75
|
|
-2.25 -1.64 -1.01 0.04 0.64
|
|
0.82 0.52 -0.01 -0.37 -1.19
|
|
-2.39 -3.38 -4.50 -5.59 -5.51
|
|
-4.94 -3.83 -3.84 -3.70 -4.15
|
|
-4.17 -3.73 -3.74 -2.62
|
|
|
|
!90
|
|
-1.72 -1.18 -0.43 0.28 0.81
|
|
0.80 0.48 -0.34 -0.79 -1.77
|
|
-2.81 -3.80 -5.22 -6.28 -6.58
|
|
-5.64 -5.06 -4.02 -4.15 -4.47
|
|
-4.10 -3.77 -3.16 -2.65
|
|
|
|
!105
|
|
-1.85 -1.09 -0.45 0.13 1.01
|
|
0.88 0.49 -0.22 -0.86 -1.68
|
|
-3.01 -4.13 -5.99 -6.86 -6.83
|
|
-5.85 -3.86 -4.86 -4.91 -4.72
|
|
-4.60 -4.09 -3.27 -2.41
|
|
|
|
!120
|
|
-1.97 -1.12 -0.54 -0.15 0.76
|
|
1.04 0.76 0.31 -0.33 -1.87
|
|
-3.37 -5.01 -6.12 -7.05 -6.98
|
|
-3.70 -4.51 -5.09 -5.42 -4.85
|
|
-4.44 -4.00 -3.42 -2.75
|
|
|
|
!135
|
|
-2.11 -1.17 -0.32 -0.01 0.32
|
|
1.09 0.94 0.63 -0.17 -1.83
|
|
-3.47 -4.95 -6.11 -1.92 -4.05
|
|
-5.00 -5.00 -4.84 -4.89 -4.30
|
|
-4.49 -4.44 -4.16 -3.18
|
|
|
|
!150
|
|
-1.76 -0.40 0.02 0.36 0.63
|
|
1.26 1.36 0.95 -0.07 -1.48
|
|
-3.15 1.84 -1.76 -5.09 -5.74
|
|
-5.39 -4.78 -4.19 -4.12 -4.04
|
|
-4.13 -4.03 -4.03 -2.94
|
|
|
|
!165
|
|
-0.81 -0.07 0.38 0.54 1.28
|
|
1.64 1.70 1.52 0.63 -1.09
|
|
-2.74 -0.74 -4.56 -6.41 -5.89
|
|
-5.14 -4.19 -3.67 -3.84 -3.56
|
|
-3.55 -3.25 -2.75 -1.81
|
|
|
|
|
|
! alanine before proline map
|
|
|
|
C NH1 CT1 C NH1 CT1 C N 24
|
|
|
|
! insertion 2
|
|
!-180
|
|
0.13 0.77 0.97 1.25 2.12
|
|
2.72 2.09 1.79 0.78 -0.69
|
|
1.00 -2.20 -4.83 -4.82 -4.91
|
|
-3.59 -2.77 -2.78 -2.45 -2.35
|
|
-2.34 -1.52 -0.95 -0.04
|
|
|
|
!-165
|
|
-0.13 1.38 1.58 1.87 2.40
|
|
2.49 2.44 1.93 1.09 0.64
|
|
0.26 -2.80 -4.01 -4.14 -3.42
|
|
-2.60 -2.30 -1.50 -1.10 -0.86
|
|
-0.64 -0.21 -1.08 -1.12
|
|
|
|
!-150
|
|
0.08 1.42 1.62 2.05 2.65
|
|
2.72 2.32 1.99 1.56 2.46
|
|
-0.23 -1.82 -2.58 -3.01 -2.55
|
|
-1.89 -1.35 -0.73 0.07 -0.23
|
|
-0.77 -1.28 -1.29 -0.82
|
|
|
|
!-135
|
|
0.93 1.52 2.24 2.55 3.11
|
|
2.92 2.46 2.19 2.06 1.85
|
|
0.12 -1.18 -2.00 -2.28 -1.96
|
|
-1.34 -0.93 0.02 0.31 -0.52
|
|
-1.15 -0.98 -0.57 -0.44
|
|
|
|
!-120
|
|
1.36 1.96 2.70 3.04 3.70
|
|
3.56 2.64 2.77 2.72 1.63
|
|
0.71 -0.79 -2.12 -2.63 -1.80
|
|
-0.43 -0.06 0.44 0.91 -0.55
|
|
-0.97 -0.86 -0.25 0.45
|
|
|
|
!-105
|
|
2.05 2.54 2.82 3.09 3.37
|
|
3.55 3.07 2.90 2.96 2.12
|
|
0.91 -0.82 -2.09 -2.24 -1.46
|
|
0.21 0.08 0.77 1.04 -0.12
|
|
-0.32 -0.16 0.31 0.73
|
|
|
|
!-90
|
|
1.45 2.75 2.74 3.16 3.45
|
|
3.34 3.18 3.90 3.34 2.44
|
|
0.91 -0.61 -1.51 -1.62 -0.96
|
|
-0.02 0.42 0.91 0.46 0.15
|
|
-0.07 0.02 0.28 0.75
|
|
|
|
!-75
|
|
1.38 3.35 2.35 3.06 3.81
|
|
3.70 3.58 4.21 3.54 1.69
|
|
0.10 -0.68 -0.12 -0.43 -0.60
|
|
0.23 0.42 0.30 0.55 0.19
|
|
-0.25 -0.19 -0.25 0.47
|
|
|
|
!-60
|
|
0.24 1.23 1.72 3.17 4.21
|
|
4.39 4.28 3.67 2.27 -0.48
|
|
-0.41 -0.04 -0.36 -0.82 -0.17
|
|
0.14 0.27 0.32 0.31 -0.67
|
|
-0.95 -1.53 -1.48 -0.20
|
|
|
|
!-45
|
|
-1.18 0.08 2.35 4.21 5.38
|
|
5.39 4.38 2.46 1.12 0.11
|
|
0.01 -0.15 -0.80 -0.58 0.08
|
|
0.27 -0.05 0.38 0.25 -0.89
|
|
-1.58 -1.95 -1.98 -2.00
|
|
|
|
!-30
|
|
-1.17 1.07 4.18 6.74 6.07
|
|
4.81 2.78 1.32 0.77 -0.01
|
|
0.28 -0.71 1.31 1.52 1.92
|
|
2.22 0.19 0.53 0.33 -1.60
|
|
-2.85 -3.55 -3.28 -2.66
|
|
|
|
!-15
|
|
0.29 5.59 3.73 3.22 3.27
|
|
2.52 1.59 1.38 0.86 0.66
|
|
1.62 0.85 0.51 0.74 1.02
|
|
1.62 -0.34 0.18 -0.61 -2.56
|
|
-3.79 -3.81 -3.16 -1.75
|
|
|
|
!0
|
|
2.83 0.79 0.32 0.48 0.63
|
|
0.98 1.24 1.67 1.65 2.52
|
|
1.61 0.78 0.12 0.07 0.12
|
|
-1.57 -1.21 -1.93 -2.60 -3.79
|
|
-3.93 -3.62 -2.68 -0.92
|
|
|
|
!15
|
|
-0.78 -1.91 -2.05 -1.85 -1.05
|
|
0.18 1.68 2.22 1.36 2.45
|
|
1.44 0.68 -0.24 -0.54 -0.79
|
|
-2.18 -3.21 -4.35 -3.94 -3.91
|
|
-3.46 -2.77 1.76 0.31
|
|
|
|
!30
|
|
-2.96 -3.48 -3.44 -2.40 -1.13
|
|
0.34 1.43 1.39 0.97 2.46
|
|
1.52 0.55 -0.41 -1.48 -3.58
|
|
-4.13 -4.56 -4.44 -3.58 -2.96
|
|
-1.96 -1.07 -1.60 -2.45
|
|
|
|
!45
|
|
-4.02 -3.84 -3.37 -2.33 -0.98
|
|
0.36 0.81 0.75 0.50 1.90
|
|
0.77 -0.42 -3.29 -3.91 -4.52
|
|
-4.89 -3.85 -4.15 -2.67 -2.37
|
|
-2.86 -3.42 -3.67 -3.60
|
|
|
|
!60
|
|
-3.35 -2.98 -2.32 -1.24 -0.26
|
|
0.72 0.67 0.44 2.40 1.63
|
|
-2.01 -3.31 -3.99 -4.53 -4.85
|
|
-3.77 -3.94 -3.89 -2.61 -3.51
|
|
-3.76 -3.64 -3.45 -3.34
|
|
|
|
!75
|
|
-2.25 -1.64 -1.01 0.04 0.64
|
|
0.82 0.52 -0.01 -0.37 -1.19
|
|
-2.39 -3.38 -4.50 -5.59 -5.51
|
|
-4.94 -3.83 -3.84 -3.70 -4.15
|
|
-4.17 -3.73 -3.74 -2.62
|
|
|
|
!90
|
|
-1.72 -1.18 -0.43 0.28 0.81
|
|
0.80 0.48 -0.34 -0.79 -1.77
|
|
-2.81 -3.80 -5.22 -6.28 -6.58
|
|
-5.64 -5.06 -4.02 -4.15 -4.47
|
|
-4.10 -3.77 -3.16 -2.65
|
|
|
|
!105
|
|
-1.85 -1.09 -0.45 0.13 1.01
|
|
0.88 0.49 -0.22 -0.86 -1.68
|
|
-3.01 -4.13 -5.99 -6.86 -6.83
|
|
-5.85 -3.86 -4.86 -4.91 -4.72
|
|
-4.60 -4.09 -3.27 -2.41
|
|
|
|
!120
|
|
-1.97 -1.12 -0.54 -0.15 0.76
|
|
1.04 0.76 0.31 -0.33 -1.87
|
|
-3.37 -5.01 -6.12 -7.05 -6.98
|
|
-3.70 -4.51 -5.09 -5.42 -4.85
|
|
-4.44 -4.00 -3.42 -2.75
|
|
|
|
!135
|
|
-2.11 -1.17 -0.32 -0.01 0.32
|
|
1.09 0.94 0.63 -0.17 -1.83
|
|
-3.47 -4.95 -6.11 -1.92 -4.05
|
|
-5.00 -5.00 -4.84 -4.89 -4.30
|
|
-4.49 -4.44 -4.16 -3.18
|
|
|
|
!150
|
|
-1.76 -0.40 0.02 0.36 0.63
|
|
1.26 1.36 0.95 -0.07 -1.48
|
|
-3.15 1.84 -1.76 -5.09 -5.74
|
|
-5.39 -4.78 -4.19 -4.12 -4.04
|
|
-4.13 -4.03 -4.03 -2.94
|
|
|
|
!165
|
|
-0.81 -0.07 0.38 0.54 1.28
|
|
1.64 1.70 1.52 0.63 -1.09
|
|
-2.74 -0.74 -4.56 -6.41 -5.89
|
|
-5.14 -4.19 -3.67 -3.84 -3.56
|
|
-3.55 -3.25 -2.75 -1.81
|
|
|
|
|
|
! proline
|
|
! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
|
|
C N CP1 C N CP1 C NH1 24
|
|
|
|
! phi = -180
|
|
2.973500 3.348200 3.062900 2.113400 1.040500
|
|
0.770600 0.785200 0.263300 -0.479000 -0.583000
|
|
-0.463800 -0.292600 0.000000 0.259100 0.177100
|
|
-0.151200 -0.173500 0.211700 0.348900 -0.135600
|
|
-0.950000 -1.256600 -0.292800 1.560000
|
|
|
|
! phi = -165
|
|
5.674100 6.011400 5.562700 4.467300 3.390800
|
|
3.008800 2.848600 2.311200 1.661400 1.468400
|
|
1.142700 1.437400 2.113200 2.799500 2.989100
|
|
2.869000 3.016100 3.328500 3.232900 2.547600
|
|
1.647200 1.422700 2.517100 4.339800
|
|
|
|
! phi = -150
|
|
6.752800 6.973200 6.444300 5.389800 4.438600
|
|
4.046000 3.832800 3.442400 3.303500 3.010000
|
|
2.838100 3.162200 3.778300 4.362800 4.603600
|
|
4.546200 4.702100 4.837200 4.549500 3.849600
|
|
3.099200 3.031800 4.060200 5.624800
|
|
|
|
! phi = -135
|
|
7.627800 8.153400 7.342500 5.893500 4.799200
|
|
4.433400 4.551500 4.442800 2.222200 0.776300
|
|
0.790000 2.152300 3.932900 5.274900 5.830800
|
|
5.988600 5.588500 5.211000 4.918000 4.292100
|
|
3.495500 3.449800 4.617700 6.311700
|
|
|
|
! phi = -120
|
|
8.115600 8.477200 7.754300 6.585000 5.537900
|
|
4.964300 4.929000 4.421200 2.336100 1.257800
|
|
1.769300 3.359900 5.018000 6.055500 6.217600
|
|
5.726100 5.512200 5.820200 5.716700 4.872300
|
|
4.066800 4.094600 5.284900 6.931500
|
|
|
|
! phi = -105
|
|
9.249700 9.483000 8.668500 7.525300 7.003200
|
|
6.834600 6.822100 5.287600 3.320600 2.640300
|
|
3.464800 5.100300 6.537600 6.885600 5.842000
|
|
5.248700 5.540200 6.652400 7.196700 6.625400
|
|
5.710100 5.581700 6.651500 8.192800
|
|
|
|
! phi = -90
|
|
9.335600 9.208000 8.564600 8.010200 7.885100
|
|
8.212200 8.737100 8.429100 7.306500 6.474200
|
|
6.651300 7.484700 8.195300 8.295000 7.407200
|
|
6.529900 6.242000 6.227500 6.347300 6.449700
|
|
6.404700 6.579300 7.391700 8.570700
|
|
|
|
! phi = -75
|
|
10.955200 11.455400 11.173300 10.428700 10.062400
|
|
10.044500 9.279600 6.965100 5.361500 5.102700
|
|
6.267600 7.871600 8.009800 7.104500 6.616400
|
|
6.733700 7.504000 8.664700 9.282800 8.795900
|
|
7.872500 7.612400 8.498100 9.894000
|
|
|
|
! phi = -60
|
|
8.422900 8.529200 8.608500 9.306400 10.239400
|
|
11.025900 11.510800 9.283500 7.566000 6.624600
|
|
7.038700 8.222400 8.786400 8.512000 8.103500
|
|
7.988200 8.192900 8.291000 8.055600 7.436800
|
|
6.651800 6.317000 6.802500 7.746300
|
|
|
|
! phi = -45
|
|
6.913200 7.937400 8.610800 9.316600 9.388500
|
|
9.408400 8.828800 7.297900 5.456400 4.742700
|
|
5.793100 7.118800 7.565400 7.598500 7.438700
|
|
7.512500 7.878100 8.082200 7.642700 6.320500
|
|
4.680400 3.830500 4.215800 5.435200
|
|
|
|
! phi = -30
|
|
5.466700 7.116000 8.908800 8.347200 7.413500
|
|
7.047000 6.031600 4.193100 2.674800 3.023700
|
|
4.485300 5.451700 6.214900 6.422600 6.229300
|
|
6.191100 6.488900 6.646400 5.833400 3.751300
|
|
1.719800 1.064900 1.955800 3.860800
|
|
|
|
! phi = -15
|
|
3.061500 5.603800 12.179500 6.295200 5.323400
|
|
4.826500 3.705600 2.461500 2.291600 3.145900
|
|
3.562100 4.443600 5.337500 5.728800 5.694800
|
|
5.641600 5.943300 6.169000 4.759500 2.569400
|
|
1.357100 1.669800 3.212300 5.031900
|
|
|
|
! phi = 0
|
|
8.085900 8.051100 5.023600 3.450800 2.836100
|
|
2.192500 1.566200 1.456300 2.039300 1.945200
|
|
2.188400 2.921300 3.467500 3.543500 3.374500
|
|
3.472300 4.069900 3.615600 2.082200 0.958600
|
|
0.792600 1.494200 2.794900 4.853100
|
|
|
|
! phi = 15
|
|
6.639500 5.177400 3.252300 1.952700 1.078400
|
|
0.888300 1.505400 2.442300 2.178600 1.578600
|
|
1.777400 2.395400 2.820200 2.795200 2.662400
|
|
2.917100 2.562100 1.557900 1.322300 1.631400
|
|
2.051200 2.555600 3.039100 4.915000
|
|
|
|
! phi = 30
|
|
7.548800 5.095500 2.747000 0.955200 0.444500
|
|
1.318700 2.733300 3.223200 2.565500 2.150900
|
|
2.394400 2.939300 3.266000 3.210000 3.113400
|
|
2.491300 0.978300 0.815300 1.522700 2.055600
|
|
2.199900 2.327600 3.474200 7.977800
|
|
|
|
! phi = 45
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 60
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 75
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 90
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 105
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 120
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 135
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 150
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 165
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
!2 adjacent prolines
|
|
! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
|
|
C N CP1 C N CP1 C N 24
|
|
|
|
! phi = -180
|
|
2.973500 3.348200 3.062900 2.113400 1.040500
|
|
0.770600 0.785200 0.263300 -0.479000 -0.583000
|
|
-0.463800 -0.292600 0.000000 0.259100 0.177100
|
|
-0.151200 -0.173500 0.211700 0.348900 -0.135600
|
|
-0.950000 -1.256600 -0.292800 1.560000
|
|
|
|
! phi = -165
|
|
5.674100 6.011400 5.562700 4.467300 3.390800
|
|
3.008800 2.848600 2.311200 1.661400 1.468400
|
|
1.142700 1.437400 2.113200 2.799500 2.989100
|
|
2.869000 3.016100 3.328500 3.232900 2.547600
|
|
1.647200 1.422700 2.517100 4.339800
|
|
|
|
! phi = -150
|
|
6.752800 6.973200 6.444300 5.389800 4.438600
|
|
4.046000 3.832800 3.442400 3.303500 3.010000
|
|
2.838100 3.162200 3.778300 4.362800 4.603600
|
|
4.546200 4.702100 4.837200 4.549500 3.849600
|
|
3.099200 3.031800 4.060200 5.624800
|
|
|
|
! phi = -135
|
|
7.627800 8.153400 7.342500 5.893500 4.799200
|
|
4.433400 4.551500 4.442800 2.222200 0.776300
|
|
0.790000 2.152300 3.932900 5.274900 5.830800
|
|
5.988600 5.588500 5.211000 4.918000 4.292100
|
|
3.495500 3.449800 4.617700 6.311700
|
|
|
|
! phi = -120
|
|
8.115600 8.477200 7.754300 6.585000 5.537900
|
|
4.964300 4.929000 4.421200 2.336100 1.257800
|
|
1.769300 3.359900 5.018000 6.055500 6.217600
|
|
5.726100 5.512200 5.820200 5.716700 4.872300
|
|
4.066800 4.094600 5.284900 6.931500
|
|
|
|
! phi = -105
|
|
9.249700 9.483000 8.668500 7.525300 7.003200
|
|
6.834600 6.822100 5.287600 3.320600 2.640300
|
|
3.464800 5.100300 6.537600 6.885600 5.842000
|
|
5.248700 5.540200 6.652400 7.196700 6.625400
|
|
5.710100 5.581700 6.651500 8.192800
|
|
|
|
! phi = -90
|
|
9.335600 9.208000 8.564600 8.010200 7.885100
|
|
8.212200 8.737100 8.429100 7.306500 6.474200
|
|
6.651300 7.484700 8.195300 8.295000 7.407200
|
|
6.529900 6.242000 6.227500 6.347300 6.449700
|
|
6.404700 6.579300 7.391700 8.570700
|
|
|
|
! phi = -75
|
|
10.955200 11.455400 11.173300 10.428700 10.062400
|
|
10.044500 9.279600 6.965100 5.361500 5.102700
|
|
6.267600 7.871600 8.009800 7.104500 6.616400
|
|
6.733700 7.504000 8.664700 9.282800 8.795900
|
|
7.872500 7.612400 8.498100 9.894000
|
|
|
|
! phi = -60
|
|
8.422900 8.529200 8.608500 9.306400 10.239400
|
|
11.025900 11.510800 9.283500 7.566000 6.624600
|
|
7.038700 8.222400 8.786400 8.512000 8.103500
|
|
7.988200 8.192900 8.291000 8.055600 7.436800
|
|
6.651800 6.317000 6.802500 7.746300
|
|
|
|
! phi = -45
|
|
6.913200 7.937400 8.610800 9.316600 9.388500
|
|
9.408400 8.828800 7.297900 5.456400 4.742700
|
|
5.793100 7.118800 7.565400 7.598500 7.438700
|
|
7.512500 7.878100 8.082200 7.642700 6.320500
|
|
4.680400 3.830500 4.215800 5.435200
|
|
|
|
! phi = -30
|
|
5.466700 7.116000 8.908800 8.347200 7.413500
|
|
7.047000 6.031600 4.193100 2.674800 3.023700
|
|
4.485300 5.451700 6.214900 6.422600 6.229300
|
|
6.191100 6.488900 6.646400 5.833400 3.751300
|
|
1.719800 1.064900 1.955800 3.860800
|
|
|
|
! phi = -15
|
|
3.061500 5.603800 12.179500 6.295200 5.323400
|
|
4.826500 3.705600 2.461500 2.291600 3.145900
|
|
3.562100 4.443600 5.337500 5.728800 5.694800
|
|
5.641600 5.943300 6.169000 4.759500 2.569400
|
|
1.357100 1.669800 3.212300 5.031900
|
|
|
|
! phi = 0
|
|
8.085900 8.051100 5.023600 3.450800 2.836100
|
|
2.192500 1.566200 1.456300 2.039300 1.945200
|
|
2.188400 2.921300 3.467500 3.543500 3.374500
|
|
3.472300 4.069900 3.615600 2.082200 0.958600
|
|
0.792600 1.494200 2.794900 4.853100
|
|
|
|
! phi = 15
|
|
6.639500 5.177400 3.252300 1.952700 1.078400
|
|
0.888300 1.505400 2.442300 2.178600 1.578600
|
|
1.777400 2.395400 2.820200 2.795200 2.662400
|
|
2.917100 2.562100 1.557900 1.322300 1.631400
|
|
2.051200 2.555600 3.039100 4.915000
|
|
|
|
! phi = 30
|
|
7.548800 5.095500 2.747000 0.955200 0.444500
|
|
1.318700 2.733300 3.223200 2.565500 2.150900
|
|
2.394400 2.939300 3.266000 3.210000 3.113400
|
|
2.491300 0.978300 0.815300 1.522700 2.055600
|
|
2.199900 2.327600 3.474200 7.977800
|
|
|
|
! phi = 45
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 60
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 75
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 90
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 105
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 120
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 135
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 150
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! phi = 165
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
|
|
! glycine map
|
|
! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
|
|
C NH1 CT2 C NH1 CT2 C NH1 24
|
|
|
|
! phi = -180
|
|
0.235350 0.182300 0.177200 0.396800 0.859400
|
|
1.489700 2.092500 2.297700 1.808600 0.696200
|
|
-0.563300 -1.432700 -1.015100 1.426300 -0.564300
|
|
0.696200 1.808200 2.301700 2.092600 1.489100
|
|
0.859500 0.396900 0.176900 0.182400
|
|
|
|
! phi = -165
|
|
0.020100 -0.203800 -0.269700 0.014200 0.620800
|
|
1.392400 2.046200 2.188200 1.683900 0.688500
|
|
-0.373700 -0.703500 0.837800 3.704000 -0.730100
|
|
0.594100 1.713100 2.205800 2.026400 1.529800
|
|
1.027400 0.623800 0.348400 0.182800
|
|
|
|
! phi = -150
|
|
-0.533600 -0.807400 -0.804600 -0.379800 0.365300
|
|
1.168000 1.641000 1.618100 1.302200 0.615100
|
|
0.065700 0.738500 2.959500 -2.036600 -0.934600
|
|
0.407900 1.517000 1.984800 1.833100 1.435200
|
|
0.995600 0.562200 0.150600 -0.209000
|
|
|
|
! phi = -135
|
|
-1.208500 -1.429400 -1.319200 -0.817500 -0.112400
|
|
0.454400 0.737600 0.879300 0.850100 0.670300
|
|
0.943500 -2.651200 -2.829400 -2.199100 -1.065700
|
|
0.279600 1.322000 1.668300 1.521300 1.193900
|
|
0.765300 0.246000 -0.315500 -0.823200
|
|
|
|
! phi = -120
|
|
-1.789100 -1.965500 -1.860700 -1.447900 -0.896500
|
|
-0.401000 -0.015100 0.321300 0.634600 0.976300
|
|
-1.977500 -2.883200 -2.848500 -2.137900 -0.960300
|
|
0.308700 1.098100 1.245300 1.133600 0.881800
|
|
0.448200 -0.153900 -0.823700 -1.404300
|
|
|
|
! phi = -105
|
|
-2.246700 -2.487000 -2.473700 -2.135600 -1.577700
|
|
-0.980600 -0.429100 0.144700 0.734000 -0.918300
|
|
-2.299200 -2.882200 -2.668600 -1.847100 -0.719800
|
|
0.107000 0.496000 0.553500 0.584300 0.494000
|
|
0.098300 -0.529800 -1.237900 -1.840100
|
|
|
|
! phi = -90
|
|
-2.851100 -3.181100 -3.199500 -2.785300 -2.054300
|
|
-1.242900 -0.476500 0.288100 -0.045300 -1.470600
|
|
-2.558800 -2.869400 -2.450300 -1.582200 -0.930800
|
|
-0.426400 -0.022700 0.000000 -0.097400 -0.136100
|
|
-0.439600 -1.038600 -1.741000 -2.373200
|
|
|
|
! phi = -75
|
|
-3.961800 -4.268200 -4.109000 -3.364700 -2.252200
|
|
-1.140400 -0.209800 0.487300 -0.746200 -2.127700
|
|
-2.932100 -2.898500 -2.247900 -1.730400 -1.177200
|
|
-0.448200 0.034900 -0.073300 -0.531600 -0.933300
|
|
-1.360700 -2.009200 -2.745700 -3.424900
|
|
|
|
! phi = -60
|
|
-5.408000 -5.355100 -4.640100 -3.283200 -1.710200
|
|
-0.423800 0.354400 -0.103700 -1.577700 -2.828300
|
|
-3.151200 -2.649200 -2.183000 -1.761200 -0.981700
|
|
-0.174700 0.262600 0.039200 -0.663000 -1.530700
|
|
-2.478200 -3.465600 -4.334200 -5.011200
|
|
|
|
! phi = -45
|
|
-6.093200 -5.298400 -3.816620 -1.922530 -0.196160
|
|
0.768200 0.568500 -0.831300 -2.343900 -3.037100
|
|
-2.663700 -2.191100 -2.022900 -1.438500 -0.649000
|
|
0.077000 0.441500 0.257500 -0.491100 -1.820600
|
|
-3.473100 -4.895200 -5.790700 -6.205900
|
|
|
|
! phi = -30
|
|
-5.258225 -3.675795 -1.631110 0.430085 1.496470
|
|
0.318200 -0.555100 -1.695500 -2.434200 -2.192600
|
|
-1.691300 -1.890000 -1.708500 -1.206300 -0.567400
|
|
0.054300 0.497200 0.599600 -0.171000 -2.137600
|
|
-4.237000 -5.584100 -6.135100 -6.067000
|
|
|
|
! phi = -15
|
|
-3.161820 -0.902080 1.432450 -1.452885 -1.560780
|
|
-1.665600 -1.783100 -1.755100 -1.329300 -0.731100
|
|
-1.317000 -1.662800 -1.601200 -1.294900 -0.817300
|
|
-0.197100 0.549500 0.850400 -0.689700 -2.819900
|
|
-4.393000 -5.111500 -5.205690 -4.654785
|
|
|
|
! phi = 0
|
|
0.034035 -2.349860 -3.412065 -3.620070 -3.450950
|
|
-2.875650 -1.787800 -0.541250 0.410450 -0.372500
|
|
-1.126850 -1.498450 -1.608700 -1.498450 -1.126850
|
|
-0.372500 0.410450 -0.541250 -1.787800 -2.875650
|
|
-3.450950 -3.620070 -3.412065 -2.349860
|
|
|
|
! phi = 15
|
|
-3.162345 -4.654785 -5.205690 -5.111500 -4.393000
|
|
-2.819900 -0.689700 0.850400 0.549500 -0.197100
|
|
-0.817300 -1.294900 -1.601200 -1.662800 -1.317000
|
|
-0.731100 -1.329300 -1.755100 -1.783100 -1.665600
|
|
-1.560780 -1.452885 1.432450 -0.902080
|
|
|
|
! phi = 30
|
|
-5.258220 -6.067000 -6.135100 -5.584100 -4.237000
|
|
-2.137600 -0.171000 0.599600 0.497200 0.054300
|
|
-0.567400 -1.206300 -1.708500 -1.890000 -1.691300
|
|
-2.192600 -2.434200 -1.695500 -0.555100 0.318200
|
|
1.496470 0.430085 -1.631110 -3.675795
|
|
|
|
! phi = 45
|
|
-6.093300 -6.205900 -5.790700 -4.895200 -3.473100
|
|
-1.820600 -0.491100 0.257500 0.441500 0.077000
|
|
-0.649000 -1.438500 -2.022900 -2.191100 -2.663700
|
|
-3.037100 -2.343900 -0.831300 0.568500 0.768200
|
|
-0.196160 -1.922530 -3.816620 -5.298400
|
|
|
|
! phi = 60
|
|
-5.407500 -5.011200 -4.334200 -3.465600 -2.478200
|
|
-1.530700 -0.663000 0.039200 0.262600 -0.174700
|
|
-0.981700 -1.761200 -2.183000 -2.649200 -3.151200
|
|
-2.828300 -1.577700 -0.103700 0.354400 -0.423800
|
|
-1.710200 -3.283200 -4.640100 -5.355100
|
|
|
|
! phi = 75
|
|
-3.961900 -3.424900 -2.745700 -2.009200 -1.360700
|
|
-0.933300 -0.531600 -0.073300 0.034900 -0.448200
|
|
-1.177200 -1.730400 -2.247900 -2.898500 -2.932100
|
|
-2.127700 -0.746200 0.487300 -0.209800 -1.140400
|
|
-2.252200 -3.364700 -4.109000 -4.268200
|
|
|
|
! phi = 90
|
|
-2.854500 -2.373200 -1.741000 -1.038600 -0.439600
|
|
-0.136100 -0.097400 0.000000 -0.022700 -0.426400
|
|
-0.930800 -1.582200 -2.450300 -2.869400 -2.558800
|
|
-1.470600 -0.045300 0.288100 -0.476500 -1.242900
|
|
-2.054300 -2.785300 -3.199500 -3.181100
|
|
|
|
! phi = 105
|
|
-2.246400 -1.840100 -1.237900 -0.529800 0.098300
|
|
0.494000 0.584300 0.553500 0.496000 0.107000
|
|
-0.719800 -1.847100 -2.668600 -2.882200 -2.299200
|
|
-0.918300 0.734000 0.144700 -0.429100 -0.980600
|
|
-1.577700 -2.135600 -2.473700 -2.487000
|
|
|
|
! phi = 120
|
|
-1.788800 -1.404300 -0.823700 -0.153900 0.448200
|
|
0.881800 1.133600 1.245300 1.098100 0.308700
|
|
-0.960300 -2.137900 -2.848500 -2.883200 -1.977500
|
|
0.976300 0.634600 0.321300 -0.015100 -0.401000
|
|
-0.896500 -1.447900 -1.860700 -1.965500
|
|
|
|
! phi = 135
|
|
-1.208900 -0.823200 -0.315500 0.246000 0.765300
|
|
1.193900 1.521300 1.668300 1.322000 0.279600
|
|
-1.065700 -2.199100 -2.829400 -2.651200 0.943500
|
|
0.670300 0.850100 0.879300 0.737600 0.454400
|
|
-0.112400 -0.817500 -1.319200 -1.429400
|
|
|
|
! phi = 150
|
|
-0.533400 -0.209000 0.150600 0.562200 0.995600
|
|
1.435200 1.833100 1.984800 1.517000 0.407900
|
|
-0.934600 -2.036600 2.959500 0.738500 0.065700
|
|
0.615100 1.302200 1.618100 1.641000 1.168000
|
|
0.365300 -0.379800 -0.804600 -0.807400
|
|
|
|
! phi = 165
|
|
0.019900 0.182800 0.348400 0.623800 1.027400
|
|
1.529800 2.026400 2.205800 1.713100 0.594100
|
|
-0.730100 3.704000 0.837800 -0.703500 -0.373700
|
|
0.688500 1.683900 2.188200 2.046200 1.392400
|
|
0.620800 0.014200 -0.269700 -0.203800
|
|
|
|
! glycine before proline map: use glycine map
|
|
! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
|
|
C NH1 CT2 C NH1 CT2 C N 24
|
|
|
|
! phi = -180
|
|
0.235350 0.182300 0.177200 0.396800 0.859400
|
|
1.489700 2.092500 2.297700 1.808600 0.696200
|
|
-0.563300 -1.432700 -1.015100 1.426300 -0.564300
|
|
0.696200 1.808200 2.301700 2.092600 1.489100
|
|
0.859500 0.396900 0.176900 0.182400
|
|
|
|
! phi = -165
|
|
0.020100 -0.203800 -0.269700 0.014200 0.620800
|
|
1.392400 2.046200 2.188200 1.683900 0.688500
|
|
-0.373700 -0.703500 0.837800 3.704000 -0.730100
|
|
0.594100 1.713100 2.205800 2.026400 1.529800
|
|
1.027400 0.623800 0.348400 0.182800
|
|
|
|
! phi = -150
|
|
-0.533600 -0.807400 -0.804600 -0.379800 0.365300
|
|
1.168000 1.641000 1.618100 1.302200 0.615100
|
|
0.065700 0.738500 2.959500 -2.036600 -0.934600
|
|
0.407900 1.517000 1.984800 1.833100 1.435200
|
|
0.995600 0.562200 0.150600 -0.209000
|
|
|
|
! phi = -135
|
|
-1.208500 -1.429400 -1.319200 -0.817500 -0.112400
|
|
0.454400 0.737600 0.879300 0.850100 0.670300
|
|
0.943500 -2.651200 -2.829400 -2.199100 -1.065700
|
|
0.279600 1.322000 1.668300 1.521300 1.193900
|
|
0.765300 0.246000 -0.315500 -0.823200
|
|
|
|
! phi = -120
|
|
-1.789100 -1.965500 -1.860700 -1.447900 -0.896500
|
|
-0.401000 -0.015100 0.321300 0.634600 0.976300
|
|
-1.977500 -2.883200 -2.848500 -2.137900 -0.960300
|
|
0.308700 1.098100 1.245300 1.133600 0.881800
|
|
0.448200 -0.153900 -0.823700 -1.404300
|
|
|
|
! phi = -105
|
|
-2.246700 -2.487000 -2.473700 -2.135600 -1.577700
|
|
-0.980600 -0.429100 0.144700 0.734000 -0.918300
|
|
-2.299200 -2.882200 -2.668600 -1.847100 -0.719800
|
|
0.107000 0.496000 0.553500 0.584300 0.494000
|
|
0.098300 -0.529800 -1.237900 -1.840100
|
|
|
|
! phi = -90
|
|
-2.851100 -3.181100 -3.199500 -2.785300 -2.054300
|
|
-1.242900 -0.476500 0.288100 -0.045300 -1.470600
|
|
-2.558800 -2.869400 -2.450300 -1.582200 -0.930800
|
|
-0.426400 -0.022700 0.000000 -0.097400 -0.136100
|
|
-0.439600 -1.038600 -1.741000 -2.373200
|
|
|
|
! phi = -75
|
|
-3.961800 -4.268200 -4.109000 -3.364700 -2.252200
|
|
-1.140400 -0.209800 0.487300 -0.746200 -2.127700
|
|
-2.932100 -2.898500 -2.247900 -1.730400 -1.177200
|
|
-0.448200 0.034900 -0.073300 -0.531600 -0.933300
|
|
-1.360700 -2.009200 -2.745700 -3.424900
|
|
|
|
! phi = -60
|
|
-5.408000 -5.355100 -4.640100 -3.283200 -1.710200
|
|
-0.423800 0.354400 -0.103700 -1.577700 -2.828300
|
|
-3.151200 -2.649200 -2.183000 -1.761200 -0.981700
|
|
-0.174700 0.262600 0.039200 -0.663000 -1.530700
|
|
-2.478200 -3.465600 -4.334200 -5.011200
|
|
|
|
! phi = -45
|
|
-6.093200 -5.298400 -3.816620 -1.922530 -0.196160
|
|
0.768200 0.568500 -0.831300 -2.343900 -3.037100
|
|
-2.663700 -2.191100 -2.022900 -1.438500 -0.649000
|
|
0.077000 0.441500 0.257500 -0.491100 -1.820600
|
|
-3.473100 -4.895200 -5.790700 -6.205900
|
|
|
|
! phi = -30
|
|
-5.258225 -3.675795 -1.631110 0.430085 1.496470
|
|
0.318200 -0.555100 -1.695500 -2.434200 -2.192600
|
|
-1.691300 -1.890000 -1.708500 -1.206300 -0.567400
|
|
0.054300 0.497200 0.599600 -0.171000 -2.137600
|
|
-4.237000 -5.584100 -6.135100 -6.067000
|
|
|
|
! phi = -15
|
|
-3.161820 -0.902080 1.432450 -1.452885 -1.560780
|
|
-1.665600 -1.783100 -1.755100 -1.329300 -0.731100
|
|
-1.317000 -1.662800 -1.601200 -1.294900 -0.817300
|
|
-0.197100 0.549500 0.850400 -0.689700 -2.819900
|
|
-4.393000 -5.111500 -5.205690 -4.654785
|
|
|
|
! phi = 0
|
|
0.034035 -2.349860 -3.412065 -3.620070 -3.450950
|
|
-2.875650 -1.787800 -0.541250 0.410450 -0.372500
|
|
-1.126850 -1.498450 -1.608700 -1.498450 -1.126850
|
|
-0.372500 0.410450 -0.541250 -1.787800 -2.875650
|
|
-3.450950 -3.620070 -3.412065 -2.349860
|
|
|
|
! phi = 15
|
|
-3.162345 -4.654785 -5.205690 -5.111500 -4.393000
|
|
-2.819900 -0.689700 0.850400 0.549500 -0.197100
|
|
-0.817300 -1.294900 -1.601200 -1.662800 -1.317000
|
|
-0.731100 -1.329300 -1.755100 -1.783100 -1.665600
|
|
-1.560780 -1.452885 1.432450 -0.902080
|
|
|
|
! phi = 30
|
|
-5.258220 -6.067000 -6.135100 -5.584100 -4.237000
|
|
-2.137600 -0.171000 0.599600 0.497200 0.054300
|
|
-0.567400 -1.206300 -1.708500 -1.890000 -1.691300
|
|
-2.192600 -2.434200 -1.695500 -0.555100 0.318200
|
|
1.496470 0.430085 -1.631110 -3.675795
|
|
|
|
! phi = 45
|
|
-6.093300 -6.205900 -5.790700 -4.895200 -3.473100
|
|
-1.820600 -0.491100 0.257500 0.441500 0.077000
|
|
-0.649000 -1.438500 -2.022900 -2.191100 -2.663700
|
|
-3.037100 -2.343900 -0.831300 0.568500 0.768200
|
|
-0.196160 -1.922530 -3.816620 -5.298400
|
|
|
|
! phi = 60
|
|
-5.407500 -5.011200 -4.334200 -3.465600 -2.478200
|
|
-1.530700 -0.663000 0.039200 0.262600 -0.174700
|
|
-0.981700 -1.761200 -2.183000 -2.649200 -3.151200
|
|
-2.828300 -1.577700 -0.103700 0.354400 -0.423800
|
|
-1.710200 -3.283200 -4.640100 -5.355100
|
|
|
|
! phi = 75
|
|
-3.961900 -3.424900 -2.745700 -2.009200 -1.360700
|
|
-0.933300 -0.531600 -0.073300 0.034900 -0.448200
|
|
-1.177200 -1.730400 -2.247900 -2.898500 -2.932100
|
|
-2.127700 -0.746200 0.487300 -0.209800 -1.140400
|
|
-2.252200 -3.364700 -4.109000 -4.268200
|
|
|
|
! phi = 90
|
|
-2.854500 -2.373200 -1.741000 -1.038600 -0.439600
|
|
-0.136100 -0.097400 0.000000 -0.022700 -0.426400
|
|
-0.930800 -1.582200 -2.450300 -2.869400 -2.558800
|
|
-1.470600 -0.045300 0.288100 -0.476500 -1.242900
|
|
-2.054300 -2.785300 -3.199500 -3.181100
|
|
|
|
! phi = 105
|
|
-2.246400 -1.840100 -1.237900 -0.529800 0.098300
|
|
0.494000 0.584300 0.553500 0.496000 0.107000
|
|
-0.719800 -1.847100 -2.668600 -2.882200 -2.299200
|
|
-0.918300 0.734000 0.144700 -0.429100 -0.980600
|
|
-1.577700 -2.135600 -2.473700 -2.487000
|
|
|
|
! phi = 120
|
|
-1.788800 -1.404300 -0.823700 -0.153900 0.448200
|
|
0.881800 1.133600 1.245300 1.098100 0.308700
|
|
-0.960300 -2.137900 -2.848500 -2.883200 -1.977500
|
|
0.976300 0.634600 0.321300 -0.015100 -0.401000
|
|
-0.896500 -1.447900 -1.860700 -1.965500
|
|
|
|
! phi = 135
|
|
-1.208900 -0.823200 -0.315500 0.246000 0.765300
|
|
1.193900 1.521300 1.668300 1.322000 0.279600
|
|
-1.065700 -2.199100 -2.829400 -2.651200 0.943500
|
|
0.670300 0.850100 0.879300 0.737600 0.454400
|
|
-0.112400 -0.817500 -1.319200 -1.429400
|
|
|
|
! phi = 150
|
|
-0.533400 -0.209000 0.150600 0.562200 0.995600
|
|
1.435200 1.833100 1.984800 1.517000 0.407900
|
|
-0.934600 -2.036600 2.959500 0.738500 0.065700
|
|
0.615100 1.302200 1.618100 1.641000 1.168000
|
|
0.365300 -0.379800 -0.804600 -0.807400
|
|
|
|
! phi = 165
|
|
0.019900 0.182800 0.348400 0.623800 1.027400
|
|
1.529800 2.026400 2.205800 1.713100 0.594100
|
|
-0.730100 3.704000 0.837800 -0.703500 -0.373700
|
|
0.688500 1.683900 2.188200 2.046200 1.392400
|
|
0.620800 0.014200 -0.269700 -0.203800
|
|
|
|
NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch -
|
|
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
|
|
!adm jr., 2013 correction
|
|
!
|
|
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
|
|
!
|
|
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
|
|
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
|
|
!
|
|
!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
|
|
!
|
|
!carbons
|
|
C 0.000000 -0.110000 2.000000 ! ALLOW PEP POL ARO
|
|
! NMA pure solvent, adm jr., 3/3/93
|
|
CA 0.000000 -0.070000 1.992400 ! ALLOW ARO
|
|
! benzene (JES)
|
|
CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO
|
|
! adm jr. 3/3/92, acetic acid heat of solvation
|
|
CD 0.000000 -0.070000 2.000000 ! ALLOW POL
|
|
! adm jr. 3/19/92, acetate a.i. and dH of solvation
|
|
CE1 0.000000 -0.068000 2.090000 !
|
|
! for propene, yin/adm jr., 12/95
|
|
CE2 0.000000 -0.064000 2.080000 !
|
|
! for ethene, yin/adm jr., 12/95
|
|
CP1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CP2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CP3 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
CPH1 0.000000 -0.050000 1.800000 ! ALLOW ARO
|
|
! adm jr., 10/23/91, imidazole solvation and sublimation
|
|
CPH2 0.000000 -0.050000 1.800000 ! ALLOW ARO
|
|
! adm jr., 10/23/91, imidazole solvation and sublimation
|
|
CS 0.000000 -0.110000 2.200000 ! ALLOW SUL
|
|
! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
|
|
CPT 0.000000 -0.099000 1.860000 ! atm, indole vaporization 5/05
|
|
CY 0.000000 -0.073000 1.990000 ! atm, indole vaporization 5/05
|
|
CAI 0.000000 -0.073000 1.990000 ! atm, indole vaporization 5/05
|
|
! TRP, JWK 08/29/89
|
|
!new alkanes atoms types for conversion to new LJ parameters for c27
|
|
CT 0.0 -0.0200 2.275 0.0 -0.01 1.9 !
|
|
CT1 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane, 4/07, viv and adm jr.
|
|
CT2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
|
|
CT2A 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! from CT2 (GLU, HSP), 05282010, zhu
|
|
CT3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
|
|
!
|
|
C3 0.000000 -0.020000 2.275000 ! cyclopropane JMW 16 april 04
|
|
! hydrogens
|
|
H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC
|
|
! same as TIP3P hydrogen, adm jr., 7/20/89
|
|
HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
|
|
! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
|
|
HB1 0.000000 -0.022000 1.320000 !
|
|
! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
|
|
HB2 0.000000 -0.028000 1.340000 !
|
|
! Yin and MacKerell, adm jr., 5/30/02
|
|
HE1 0.000000 -0.031000 1.250000 !
|
|
! for propene, yin/adm jr., 12/95
|
|
HE2 0.000000 -0.026000 1.260000 !
|
|
! for ethene, yin/adm jr., 12/95
|
|
!HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
|
|
! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
|
|
HC 0.000000 -0.046000 0.224500 ! ALLOW POL
|
|
! new, small polar Hydrogen, see also adm jr. JG 8/27/89
|
|
HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 ! ALLOW ARO
|
|
! JES 8/25/89 values from Jorgensen fit to hydration energy
|
|
HR1 0.000000 -0.046000 0.900000 ! ALLOW ARO
|
|
! adm jr., 6/27/90, his
|
|
HR2 0.000000 -0.046000 0.700000 ! ALLOW ARO
|
|
! adm jr., 6/27/90, his
|
|
HR3 0.000000 -0.007800 1.468000 ! ALLOW ARO
|
|
! adm jr., 3/24/92, maintain old aliphatic H VDW params
|
|
HS 0.000000 -0.100000 0.450000 ! ALLOW SUL
|
|
! methanethiol pure solvent, adm jr., 6/22/92
|
|
!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
|
|
HA1 0.0 -0.045 1.3400 ! alkane, viv and adm jr., 4/07
|
|
HA2 0.0 -0.034 1.3400 ! alkane, viv and adm jr., 4/07
|
|
HA3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98
|
|
!nitrogens
|
|
N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NC2 0.000000 -0.200000 1.850000 ! ALLOW POL
|
|
! JG 8/27/89; note: NH1 in ARG was changed to NC2.
|
|
NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 ! ALLOW PEP POL ARO
|
|
! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
|
|
NH2 0.000000 -0.200000 1.850000 ! ALLOW POL
|
|
! adm jr.
|
|
NH3 0.000000 -0.200000 1.850000 ! ALLOW POL
|
|
! adm jr.
|
|
NP 0.000000 -0.200000 1.850000 ! ALLOW PRO
|
|
! N-terminal proline; from 6-31g* +ProNH2 RLD 9/28/90
|
|
NR1 0.000000 -0.200000 1.850000 ! ALLOW ARO
|
|
! His, adm jr., 9/4/89
|
|
NR2 0.000000 -0.200000 1.850000 ! ALLOW ARO
|
|
! His, adm jr., 9/4/89
|
|
NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO
|
|
! His, adm jr., 9/4/89
|
|
NY 0.000000 -0.200000 1.850000 ! atm, indole vaporization 5/05
|
|
! oxygens
|
|
O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL
|
|
! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
|
|
OB 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL ARO
|
|
! adm jr., 10/17/90, acetic acid carbonyl O
|
|
OC 0.000000 -0.120000 1.700000 ! ALLOW POL ION
|
|
! JG 8/27/89
|
|
OH1 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO
|
|
! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P)
|
|
OS 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO
|
|
! adm jr. 9/17/90, avoid O* wildcard
|
|
! sulfurs
|
|
S 0.000000 -0.450000 2.000000 ! ALLOW SUL ION
|
|
! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
|
|
SM 0.000000 -0.380000 1.975000 ! ALLOW SUL ION
|
|
! adm jr., 3/3/92, dimethyldisulphide pure solvent
|
|
SS 0.000000 -0.470000 2.200000 ! ALLOW SUL
|
|
! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
|
|
NBFIX
|
|
! Emin Rmin
|
|
! (kcal/mol) (A)
|
|
NC2 OC -0.154919 3.637 ! From osmotic pressure calibration
|
|
|
|
HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use
|
|
! READ PARAM APPEND CARD
|
|
! to append hbond parameters from the file: par_hbond.inp
|
|
|
|
END
|