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3331 lines
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3331 lines
160 KiB
Plaintext
*>>>>> CHARMM22 All-Hydrogen Parameter File for Proteins <<<<<<<<
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*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<
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*>>>>>>>>>>>>>>>>>>>>>> December, 2003 <<<<<<<<<<<<<<<<<<<<<<<<<<
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* All comments to ADM jr. via 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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!PROTEINS
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!
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!MacKerell, A.D., Jr,. Feig, M., Brooks, C.L., III, Extending the
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!treatment of backbone energetics in protein force fields: limitations
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!of gas-phase quantum mechanics in reproducing protein conformational
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!distributions in molecular dynamics simulations, Journal of
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!Computational Chemistry, 25: 1400-1415, 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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!
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!IONS (see lipid and nucleic acid topology and parameter files for
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!additional ions
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!
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!ZINC
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!
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!Roland H. Stote and Martin Karplus, Zinc Binding in Proteins and
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!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS:
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!Structure, Function, and Genetics 23:12-31 (1995)
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!
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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 240.00 1.455 ! From LSN NH2-CT2
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!Carbon Dioxide
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CST OST 937.96 1.1600 ! JES
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!Heme to Sulfate (PSUL) link
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SS FE 250.0 2.3200 !force constant a guess
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!equilbrium bond length optimized to reproduce
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!CSD survey values of
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!2.341pm0.01 (mean, standard error)
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!adm jr., 7/01
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C C 600.000 1.3350 ! ALLOW ARO HEM
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! Heme vinyl substituent (KK, from propene (JCS))
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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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CPB CE1 450.000 1.3800 ! ALLOW HEM
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! Heme (6-liganded): substituents (KK 05/13/91)
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CPB CPA 299.800 1.4432 ! ALLOW HEM
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! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
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CPB CPB 340.700 1.3464 ! ALLOW HEM
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! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
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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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CPM CPA 360.000 1.3716 ! ALLOW HEM
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! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
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CPT CA 305.000 1.3680 ! ALLOW ARO
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! adm jr., 12/30/91, for jwk
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CPT CPT 360.000 1.4000 ! ALLOW ARO
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!adm jr., 12/30/91, for jwk
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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 CPB 230.000 1.4900 ! ALLOW HEM
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! Heme (6-liganded): substituents (KK 05/13/91)
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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 CPB 230.000 1.4900 ! ALLOW HEM
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! Heme (6-liganded): substituents (KK 05/13/91)
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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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CY CA 350.000 1.3650 ! ALLOW ARO
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!adm jr., 5/08/91, indole CCDB structure search
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CY CPT 350.000 1.4400 ! ALLOW ARO
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!adm jr., 12/30/91, for jwk
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CY CT2 230.000 1.5100 ! ALLOW ARO
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!JWK Kb from alkane freq.. b0 from TRP crystal
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FE CM 258.000 1.9000 ! ALLOW HEM
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! Heme (6-liganded): CO ligand (KK 05/13/91)
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FE CPM 0.000 3.3814 ! ALLOW HEM
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! Heme (6-liganded): for "ic para" only (KK 05/13/91)
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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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!HA C 330.000 1.1000 ! ALLOW ARO HEM
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! Heme vinyl substituent (KK, from propene (JCS))
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HA CA 340.000 1.0830 ! ALLOW ARO
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! trp, adm jr., 10/02/89
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HA CC 317.130 1.1000 ! ALLOW POL
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! adm jr., 5/13/91, formamide geometry and vibrations
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HA 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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HA 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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HA CPM 367.600 1.0900 ! ALLOW HEM
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! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
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HA 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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HA CT1 309.000 1.1110 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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HA CT2 309.000 1.1110 ! ALLOW ALI
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! alkane update, adm jr., 3/2/92
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HA 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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HB 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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HB CT1 330.000 1.0800 ! ALLOW PEP
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! Alanine Dipeptide ab initio calc's (LK)
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HB CT2 330.000 1.0800 ! ALLOW PEP
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! Alanine Dipeptide ab initio calc's (LK)
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HB 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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HP CY 350.000 1.0800 ! ALLOW ARO
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!adm jr., 12/30/91, for jwk
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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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HT HT 0.000 1.5139 ! ALLOW WAT
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! FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM)
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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 463.000 1.3650 ! ALLOW PEP POL ARO
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! 403.0->463.0, 1.305->1.365 guanidinium (KK)
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NC2 CT2 261.000 1.4900 ! ALLOW ALI POL
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! arg, (DS)
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NC2 CT3 261.000 1.4900 ! ALLOW ALI POL
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! methylguanidinium, adm jr., 3/26/92
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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
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NPH CPA 377.200 1.3757 ! ALLOW HEM
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! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
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NPH FE 270.200 1.9580 ! ALLOW HEM
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! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
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NR1 CPH1 400.000 1.3800 ! ALLOW ARO
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! his, ADM JR., 7/20/89
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NR1 CPH2 400.000 1.3600 ! ALLOW ARO
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! his, ADM JR., 7/20/89
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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
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! his, ADM JR., 7/20/89
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NR2 FE 65.000 2.2000 ! ALLOW HEM
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! Heme (6-liganded): His ligand (KK 05/13/91)
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NR3 CPH1 380.000 1.3700 ! ALLOW ARO
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! his, adm jr., 6/28/90
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NR3 CPH2 380.000 1.3200 ! ALLOW ARO
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! his, adm jr., 6/27/90
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NR3 H 453.000 1.0000 ! ALLOW ARO
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! his, adm jr., 6/27/90
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NY CA 270.000 1.3700 ! ALLOW ARO
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!adm jr., 12/30/91, for jwk
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NY CPT 270.000 1.3750 ! ALLOW ARO
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!adm jr., 12/30/91, for jwk
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NY H 465.000 0.9760 ! ALLOW ARO
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! indole JWK 08/28/89
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O C 620.000 1.2300 ! ALLOW PEP POL ARO
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! Peptide geometry, condensed phase (LK)
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O CC 650.000 1.2300 ! ALLOW PEP POL ARO
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! adm jr. 4/10/91, acetamide
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OB CC 750.000 1.2200 ! ALLOW PEP POL ARO
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! adm jr., 10/17/90, acetic acid vibrations and geom.
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OB CD 750.000 1.2200 ! ALLOW PEP POL ARO
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! adm jr. 5/02/91, acetic acid pure solvent
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OC CA 525.000 1.2600 ! ALLOW PEP POL ARO ION
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! adm jr. 8/27/91, phenoxide
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OC CC 525.000 1.2600 ! ALLOW PEP POL ARO ION
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! adm jr. 7/23/91, acetic acid
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OC CT2 450.000 1.3300 ! ALLOW ALC
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! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
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OC CT3 450.000 1.3300 ! ALLOW ALC
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! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
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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
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! adm jr. 5/02/91, acetic acid pure solvent
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OH1 CT1 428.000 1.4200 ! ALLOW ALI ALC ARO
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! 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
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OH1 H 545.000 0.9600 ! ALLOW ALC ARO
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! EMB 11/21/89 methanol vib fit
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OM CM 1115.000 1.1280 ! ALLOW HEM
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! Heme (6-liganded): CO ligand (KK 05/13/91)
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OM FE 250.000 1.8000 ! ALLOW HEM
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! Heme (6-liganded): O2 ligand (KK 05/13/91)
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|
OM OM 600.000 1.2300 ! ALLOW HEM
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! Heme (6-liganded): O2 ligand (KK 05/13/91)
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|
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
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OT HT 450.000 0.9572 ! ALLOW WAT
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! FROM TIPS3P GEOM
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S CT2 198.000 1.8180 ! ALLOW ALI SUL ION
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! fitted to C-S s 9/26/92 (FL)
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S CT3 240.000 1.8160 ! ALLOW ALI SUL ION
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! fitted to C-S s 9/26/92 (FL)
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S HS 275.000 1.3250 ! ALLOW SUL ION
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! methanethiol pure solvent, adm jr., 6/22/92
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SM CT2 214.000 1.8160 ! ALLOW SUL ION
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! improved CSSC dihedral in DMDS 5/15/92 (FL)
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SM CT3 214.000 1.8160 ! ALLOW SUL ION
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! improved CSSC dihedral in DMDS 5/15/92 (FL)
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SM SM 173.000 2.0290 ! ALLOW SUL ION
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! improved CSSC dihedral in DMDS 5/15/92 (FL)
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SS CS 205.000 1.8360 ! ALLOW SUL
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! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
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|
ANGLES
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|
!
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|
!V(angle) = Ktheta(Theta - Theta0)**2
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!
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|
!V(Urey-Bradley) = Kub(S - S0)**2
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!
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!Ktheta: kcal/mole/rad**2
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!Theta0: degrees
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!Kub: kcal/mole/A**2 (Urey-Bradley)
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!S0: A
|
|
!
|
|
!atom types Ktheta Theta0 Kub S0
|
|
!
|
|
H NH2 CT1 50.000 111.00 ! From LSN HC-NH2-CT2
|
|
NH2 CT1 CT2 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 HB 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
|
|
!Carbon Dioxide, JES
|
|
OST CST OST 3000.00 180.0000 ! CO2, JES
|
|
!Heme to Sulfate (PSUL) link
|
|
CS SS FE 50.0 100.6 !force constant a guess
|
|
!equilibrium angle optimized to reproduce
|
|
!CSD survey values
|
|
!107.5pm0.6 (mean, standard error)
|
|
!adm jr., 7/01
|
|
SS FE NPH 100.0 90.0 !force constant a guess
|
|
!adm jr., 7/01
|
|
!
|
|
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
|
|
CPA CPB CE1 70.000 126.7400 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
CPA CPM CPA 94.200 125.1200 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
CPA NPH CPA 139.300 103.9000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
CPB CE1 CE2 70.000 121.5000 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
CPB CPB CE1 70.000 126.7500 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
CPB CPB CPA 30.800 106.5100 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
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
|
|
CPM CPA CPB 61.600 124.0700 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
CPT CA CA 60.000 118.0000 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
CPT CPT CA 60.000 122.0000 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
CPT CY CA 120.000 107.40 25.00 2.26100 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
CPT NY CA 110.000 108.0000 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
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 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 CPB CPA 65.000 126.7400 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
CT2 CPB CPB 65.000 126.7500 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
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
|
|
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
|
|
CT2 CT2 CPB 70.000 113.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
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 CY CA 45.800 129.4000 ! ALLOW ARO
|
|
!adm jr., 5/08/91, indole CCDB structure search
|
|
CT2 CY CPT 45.800 124.0000 ! ALLOW ARO
|
|
!adm jr., 5/08/91, indole CCDB structure search
|
|
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 CPB CPA 65.000 126.7400 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
CT3 CPB CPB 65.000 126.7500 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
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)
|
|
CY CPT CA 160.000 130.6000 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
CY CPT CPT 110.000 107.4000 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
CY CT2 CT1 58.350 114.0000 ! ALLOW ARO
|
|
! from TRP crystal, JWK
|
|
CY CT2 CT3 58.350 114.0000 ! ALLOW ARO
|
|
! from TRP crystal, JWK
|
|
FE NPH CPA 96.150 128.0500 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
FE NR2 CPH1 30.000 133.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): ligand links (KK 05/13/91)
|
|
FE NR2 CPH2 30.000 123.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): ligand links (KK 05/13/91)
|
|
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 NY CA 28.000 126.0000 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
H NY CPT 28.000 126.0000 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
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
|
|
!HA C C 50.000 120.5000 ! ALLOW PEP POL ARO
|
|
! Heme vinyl substituent (KK from propene (JCS))
|
|
!HA C CPB 50.000 120.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
!HA C HA 50.000 118.0000 ! ALLOW PEP POL ARO
|
|
! Heme vinyl substituent (KK from propene (JCS))
|
|
HA CA CA 29.000 120.00 25.00 2.15250 ! ALLOW ARO
|
|
! trp, adm jr., 10/02/89
|
|
HA CA CPT 41.000 122.0000 ! ALLOW ARO
|
|
!adm jr., 5/08/91, indole CCDB structure search
|
|
HA CA CY 32.000 125.00 25.00 2.17300 ! ALLOW ARO
|
|
! JWK 05/14/91 new theta0 and r0UB from indole
|
|
HA 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
|
|
HA 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
|
|
HA 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
|
|
HA CP2 HA 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA 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
|
|
HA CP3 HA 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA CPM CPA 12.700 117.4400 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
HA CPM FE 0.000 180.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): for "ic para" only (KK 05/13/91)
|
|
HA CS CT3 34.600 110.10 22.53 2.17900 ! ALLOW SUL
|
|
! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HA CS HA 35.500 108.40 14.00 1.77500 ! ALLOW SUL
|
|
! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HA CT1 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! alanine dipeptide, LK, replaced, adm jr., 5/09/91
|
|
HA CT1 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
HA CT1 CT1 34.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA CT1 CT2 34.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA CT1 CT3 34.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA CT1 HA 35.500 109.00 5.40 1.80200 ! TEST for test cpd
|
|
! based on HA CT2 HA
|
|
HA CT2 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! alanine dipeptide, LK, replaced, adm jr., 5/09/91
|
|
HA CT2 CA 49.300 107.5000 ! ALLOW ALI ARO
|
|
! PARALLH19 (JES)
|
|
HA 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
|
|
HA CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
HA CT2 CE1 45.00 111.50 !
|
|
! for 1-butene; from propene, yin/adm jr., 12/95
|
|
HA CT2 CPB 50.000 109.5000 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
HA CT2 CPH1 33.430 109.5000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
|
|
HA CT2 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane frequencies (MJF), alkane geometries (SF)
|
|
HA CT2 CT2 26.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA CT2 CT3 34.600 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA CT2 CY 33.430 109.5000 ! ALLOW ARO
|
|
! ADM JR., 10/02/89, from CT2CT2HA (U-B OMITTED), FOR JOANNA
|
|
HA CT2 HA 35.500 109.00 5.40 1.80200 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA CT3 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! alanine dipeptide, LK, replaced, adm jr., 5/09/91
|
|
HA CT3 CA 49.300 107.5000 ! ALLOW ALI ARO
|
|
! toluene, adm jr. 3/7/92
|
|
HA 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
|
|
HA CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
HA CT3 CE1 42.00 111.50 !
|
|
! for 2-butene, yin/adm jr., 12/95
|
|
HA CT3 CPB 50.000 109.5000 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
HA CT3 CPH1 33.430 109.5000 ! ALLOW ARO
|
|
! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
|
|
HA CT3 CS 34.600 110.10 22.53 2.17900 ! ALLOW SUL
|
|
! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HA CT3 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane frequencies (MJF), alkane geometries (SF)
|
|
HA CT3 CT2 34.600 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA CT3 CT3 37.500 110.10 22.53 2.17900 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA CT3 HA 35.500 108.40 5.40 1.80200 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
HA CY CA 20.000 126.40 25.00 2.18600 ! ALLOW ARO
|
|
! JWK 05/14/91 new theta0 and r0UB from indole
|
|
HA CY CPT 32.000 126.40 25.00 2.25500 ! ALLOW ARO
|
|
! JWK 05/14/91 new theta0 and r0UB from indole
|
|
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
|
|
HE1 CE1 CPB 50.000 120.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
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
|
|
HB CP1 C 50.000 112.0000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB CP1 CC 50.000 112.0000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB CP1 CD 50.000 112.0000 ! ALLOW PEP POL PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB CP1 CP2 35.000 118.0000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB CT1 C 50.000 109.5000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT1 CC 50.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
HB CT1 CD 50.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
HB CT1 CT1 35.000 111.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT1 CT2 35.000 111.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT1 CT3 35.000 111.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT2 C 50.000 109.5000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT2 CC 50.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
|
|
HB CT2 CD 50.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 5/02/91, acetic acid pure solvent
|
|
HB CT2 HB 36.000 115.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT3 C 50.000 109.5000 ! 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
|
|
HP CA CPT 30.000 122.00 22.00 2.14600 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
HP CA CY 32.000 125.00 25.00 2.17300 ! ALLOW ARO
|
|
! JWK 05/14/91 new theta0 and r0UB from indole
|
|
HP CY CA 32.000 126.40 25.00 2.18600 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
HP CY CPT 32.000 126.40 25.00 2.25500 ! ALLOW ARO
|
|
! JWK 05/14/91 new theta0 and r0UB from indole
|
|
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
|
|
HT OT HT 55.000 104.5200 ! ALLOW WAT
|
|
! TIP3P GEOMETRY, ADM JR.
|
|
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 HB 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 HA 48.000 108.0000 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NC2 C NC2 52.000 120.00 90.00 2.36420 ! ALLOW POL PEP ARO
|
|
! changed from 60.0/120.3 for guanidinium (KK)
|
|
NC2 CT2 CT2 67.700 107.5000 ! ALLOW ALI POL
|
|
! arg, (DS)
|
|
NC2 CT2 HA 51.500 107.5000 ! ALLOW ALI POL
|
|
! arg, (DS)
|
|
NC2 CT3 HA 51.500 107.5000 ! ALLOW ALI POL
|
|
! methylguanidinium, adm jr., 3/26/92
|
|
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 HB 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 HA 51.500 109.5000 ! ALLOW ALI PEP POL ARO
|
|
! from NH1 CT3 HA, for lactams, adm jr.
|
|
NH1 CT2 HB 48.000 108.0000 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
NH1 CT3 HA 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 HA 44.000 111.00 50.00 1.98000 ! ALLOW POL
|
|
! adm jr., 5/13/91, formamide geometry and vibrations
|
|
NH2 CT2 HA 38.000 109.50 50.00 2.14000
|
|
!from NH2 CT3 HA, neutral lysine
|
|
NH2 CT2 HB 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 CT3 HA 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 HB 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
|
|
! alanine (JCS)
|
|
NH3 CT2 CT3 67.700 110.0000 ! ALLOW ALI POL
|
|
! alanine (JCS)
|
|
NH3 CT2 HA 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL
|
|
! new stretch and bend; methylammonium (KK 03/10/92)
|
|
NH3 CT2 HB 51.500 107.5000 ! ALLOW ALI POL PEP
|
|
! for use on NTER -- from NH3 CT2HA (JCS) -- (LK)
|
|
NH3 CT3 HA 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 HB 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 HA 51.500 109.1500 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NPH CPA CPB 122.000 111.5400 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
NPH CPA CPM 88.000 124.3900 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
NPH FE CM 50.000 90.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): ligand links (KK 05/13/91)
|
|
NPH FE CPM 0.000 45.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): for "ic para" only (KK 05/13/91)
|
|
NPH FE NPH 14.390 90.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
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
|
|
NR2 FE CM 50.000 180.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): ligand links (KK 05/13/91)
|
|
NR2 FE NPH 50.000 90.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): ligand links (KK 05/13/91)
|
|
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
|
|
NY CA CY 120.000 110.00 25.00 2.24000 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
NY CA HA 32.000 125.00 25.00 2.17700 ! ALLOW ARO
|
|
! JWK 05/14/91 new theta0 and r0UB from indole
|
|
NY CA HP 32.000 125.00 25.00 2.17700 ! ALLOW ARO
|
|
! JWK 05/14/91 new theta0 and r0UB from indole
|
|
NY CPT CA 160.000 130.6000 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
NY CPT CPT 110.000 107.4000 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
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 HA 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 HA 65.000 118.3000 ! ALLOW ALC
|
|
! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
|
|
OC CT3 HA 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 HA 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 HA 45.900 108.8900 ! ALLOW ALI ALC ARO
|
|
! MeOH, EMB, 10/10/89
|
|
OH1 CT3 HA 45.900 108.8900 ! ALLOW ALI ALC ARO
|
|
! MeOH, EMB, 10/10/89
|
|
OM CM FE 35.000 180.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): ligand links (KK 05/13/91)
|
|
OM FE NPH 5.000 90.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): ligand links (KK 05/13/91)
|
|
OM OM FE 0.000 180.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): ligand links (KK 05/13/91)
|
|
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 HA 60.000 109.5000 ! ALLOW PEP POL
|
|
! adm jr. 4/05/91, for PRES CT1 from methyl acetate
|
|
OS CT3 HA 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 HA 46.100 111.3000 ! ALLOW ALI SUL ION
|
|
! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
|
|
S CT3 HA 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 CT2 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
|
|
! as in expt.MeEtS & DALC crystal, 5/15/92
|
|
SM CT2 HA 38.000 111.0000 ! ALLOW ALI SUL ION
|
|
! new S-S atom type 8/24/90
|
|
SM CT3 HA 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 HA 40.000 112.3000 ! ALLOW SUL
|
|
! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
|
|
DIHEDRALS
|
|
!
|
|
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
|
|
!
|
|
!Kchi: kcal/mole
|
|
!n: multiplicity
|
|
!delta: degrees
|
|
!
|
|
!atom types Kchi n delta
|
|
!
|
|
!Neutral N terminus
|
|
NH2 CT1 C O 0.0000 1 0.00
|
|
NH2 CT1 C NH1 0.0000 1 0.00
|
|
H NH2 CT1 CT1 0.0000 1 0.00
|
|
H NH2 CT1 C 0.000 1 0.00
|
|
H NH2 CT1 HB 0.110 3 0.00 ! From LSN HC-NH2-CT2-HA
|
|
H NH2 CT1 CT2 0.110 3 0.00 ! From LSN HC-NH2-CT2-CT2
|
|
H NH2 CT1 CT3 0.110 3 0.00 ! From LSN HC-NH2-CT2-CT2
|
|
!Heme to Sulfate (PSUL) link
|
|
X FE SS X 0.0000 4 0.00 ! guess
|
|
!adm jr., 7/01
|
|
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 CPT CPT CA 3.1000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
CA CT2 CT1 C 0.0400 3 0.00 ! ALLOW ARO
|
|
! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
|
|
CA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
CA NY CPT CA 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
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
|
|
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
|
|
CE1 CE1 CT3 HA 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 HA 0.1200 3 0.00 !
|
|
! for butene, yin/adm jr., 12/95
|
|
CE2 CE1 CT3 HA 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
|
|
CPT CA CA CA 3.1000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
CPT CPT CA CA 3.1000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
CPT CPT CY CA 4.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
CPT CPT NY CA 5.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
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 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI
|
|
! ethylbenzene ethyl rotation, adm jr. 3/7/92
|
|
CT1 CT2 CPH1 CPH1 0.2000 1 0.00 ! ALLOW ARO
|
|
! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
|
|
CT1 CT2 CPH1 CPH1 0.2700 2 0.00 ! ALLOW ARO
|
|
! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
|
|
CT1 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO
|
|
! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
|
|
CT1 CT2 CY CA 0.2300 2 180.00 ! ALLOW ARO
|
|
! from ethylbenzene, adm jr., 3/7/92
|
|
CT1 CT2 CY CPT 0.2300 2 180.00 ! ALLOW ARO
|
|
! from ethylbenzene, adm jr., 3/7/92
|
|
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
|
|
CT2 CT2 CT2 CT2 0.1500 1 0.00 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92, butane trans/gauche
|
|
CT2 CT2 NH1 C 1.8000 1 0.00 ! ALLOW PEP
|
|
! from CT2 CT1 NH1 C, for lactams, adm jr.
|
|
CT2 CY CPT CA 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK
|
|
CT2 CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO
|
|
!JWK
|
|
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 CT2 CT2 0.1500 1 0.00 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92, butane trans/gauche
|
|
CT3 CT2 CT2 CT3 0.1500 1 0.00 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92, butane trans/gauche
|
|
CT3 CT2 CY CA 0.2300 2 180.00 ! ALLOW ARO
|
|
! from ethylbenzene, adm jr., 3/7/92
|
|
CT3 CT2 CY CPT 0.2300 2 180.00 ! ALLOW ARO
|
|
! from ethylbenzene, adm jr., 3/7/92
|
|
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)
|
|
CY CA NY CPT 5.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
CY CPT CA CA 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
CY CPT CPT CA 10.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
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 NY CA CY 0.8000 2 180.00 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
H NY CPT CA 0.8000 2 180.00 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
H NY CPT CPT 0.8000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
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 CT1 1.3300 1 0.00 ! ALLOW ALC
|
|
! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT1 CT1 0.1800 2 0.00 ! ALLOW ALC
|
|
! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT1 CT1 0.3200 3 0.00 ! ALLOW ALC
|
|
! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
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 CT1 1.3000 1 0.00 ! ALLOW ALC
|
|
! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT2 CT1 0.3000 2 0.00 ! ALLOW ALC
|
|
! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
|
|
H OH1 CT2 CT1 0.4200 3 0.00 ! ALLOW ALC
|
|
! ethanol 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
|
|
HA CA CA CA 3.5000 2 180.00 ! ALLOW ARO
|
|
! adm jr., 10/02/89
|
|
HA CA CA CPT 3.5000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
HA CA CA HA 2.5000 2 180.00 ! ALLOW ARO
|
|
! ADM JR., 10/02/89
|
|
HA CA CPT CPT 3.0000 2 180.00 ! ALLOW ARO
|
|
! TRP (JES)
|
|
HA CA CPT CY 4.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
HA CA CY CPT 1.2000 2 180.00 ! ALLOW ARO
|
|
! JWK
|
|
HA CA CY CT2 1.2000 2 180.00 ! ALLOW ARO
|
|
! JWK
|
|
HA CA NY CPT 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
HA CA NY H 1.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
HA CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL
|
|
! adm jr. 4/10/91, acetamide update
|
|
HA CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HA CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO
|
|
! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
|
|
HA CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO
|
|
! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
|
|
HA CT2 CY CA 0.2500 2 180.00 ! ALLOW ARO
|
|
! JWK
|
|
HA CT2 CY CPT 0.2500 2 180.00 ! ALLOW ARO
|
|
! JWK
|
|
HA CT2 NH1 C 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
HA CT2 NH1 H 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
HA CT2 S CT3 0.2800 3 0.00 ! ALLOW ALI SUL ION
|
|
! DTN 8/24/90
|
|
HA CT3 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO
|
|
! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
|
|
HA CT3 CS HA 0.1600 3 0.00 ! ALLOW SUL
|
|
! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
HA CT3 CT2 CA 0.0400 3 0.00 ! ALLOW ARO
|
|
! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
|
|
HA CT3 NH1 C 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
HA CT3 NH1 H 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
HA CT3 S CT2 0.2800 3 0.00 ! ALLOW ALI SUL ION
|
|
! DTN 8/24/90
|
|
HA CY CA CPT 1.2000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
HA CY CA HA 1.2000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
HA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
HA CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
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 HA 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 HA 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
|
|
HE2 CE2 CE1 CPB 5.2000 2 180.00 !
|
|
! for vinyl, from butene, yin/adm jr., 12/95
|
|
HB CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB CP1 NP CP3 0.0800 3 0.00 ! ALLOW PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
HB CT1 NH1 C 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT1 NH1 H 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT2 NH1 C 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT2 NH1 H 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT3 NH1 C 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HB CT3 NH1 H 0.0000 1 0.00 ! ALLOW PEP
|
|
! Alanine Dipeptide ab initio calc's (LK)
|
|
HC NH2 CT2 CT2 0.1100 3 0.00
|
|
!from X CT3 NH2 X, neutral lysine
|
|
HC NH2 CT2 HA 0.1100 3 0.00
|
|
!from X CT3 NH2 X, neutral lysine
|
|
HC NH2 CT2 HB 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 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 HB 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 HA 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 CPT 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
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
|
|
HP CA CPT CPT 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK indole 05/14/91
|
|
HP CA CPT CY 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
HP CA CY CPT 2.0000 2 180.00 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
HP CA CY CT2 1.2000 2 180.00 ! ALLOW ARO
|
|
! JWK indole 05/14/91
|
|
HP CA NY CPT 2.0000 2 180.00 ! ALLOW ARO
|
|
!adm jr., 12/30/91, for jwk
|
|
HP CA NY H 0.4000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
HP CY CA HP 1.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
HP CY CPT CA 2.8000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
HP CY CPT CPT 2.8000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
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 CT1 0.2400 1 0.00 ! ALLOW ALI SUL ION
|
|
! methanethiol pure solvent, adm jr., 6/22/92
|
|
HS S CT2 CT1 0.1500 2 0.00 ! ALLOW ALI SUL ION
|
|
! methanethiol pure solvent, adm jr., 6/22/92
|
|
HS S CT2 CT1 0.2700 3 0.00 ! ALLOW ALI SUL ION
|
|
! methanethiol pure solvent, adm jr., 6/22/92
|
|
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 HA 0.2000 3 0.00 ! ALLOW ALI SUL ION
|
|
! methanethiol pure solvent, adm jr., 6/22/92
|
|
HS S CT3 HA 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 HB 0.4000 1 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CP1 HB 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 HB 0.0000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT2 HB 0.0000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
N C CT3 HA 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 HB 0.4000 1 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH1 C CP1 HB 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 HB 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 HA 0.0000 3 0.00 ! ALLOW PEP
|
|
! LK for autogenerate dihe, sp2-methyl, no dihedral potential
|
|
NH1 C CT2 HB 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 HA 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 HB 0.4000 1 180.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
NH2 CC CP1 HB 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 HA 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 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 CT1 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
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 HA 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR1 CPH1 CT3 HA 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 HA 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR2 CPH1 CT3 HA 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 CT1 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
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 HA 0.1900 3 0.00 ! ALLOW ARO
|
|
! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
|
|
NR3 CPH1 CT3 HA 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
|
|
NY CA CY CPT 4.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
NY CA CY CT2 3.5000 2 180.00 ! ALLOW ARO
|
|
! JWK
|
|
NY CA CY HA 3.5000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
NY CA CY HP 3.5000 2 180.00 ! ALLOW ARO
|
|
! JWK indole 05/14/91
|
|
NY CPT CA CA 2.8000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
NY CPT CA HA 4.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 09/05/89
|
|
NY CPT CA HP 3.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
NY CPT CPT CA 10.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
NY CPT CPT CY 5.0000 2 180.00 ! ALLOW ARO
|
|
! JWK 05/14/91 fit to indole
|
|
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 HB 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O C CP1 HB 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 HB 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 HA 0.0000 3 180.00 ! ALLOW POL
|
|
! adm jr., 8/13/90 acetamide geometry and vibrations
|
|
O C CT2 HB 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 HA 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 HB 0.4000 1 0.00 ! ALLOW PEP PRO
|
|
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
|
|
O CC CP1 HB 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 HA 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 HB 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 HA 0.0100 3 0.00 ! ALLOW ALI SUL ION
|
|
! DTN 8/24/90
|
|
SM CT2 CT2 HA 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 HA 0.1580 3 0.00 ! ALLOW ALI SUL ION
|
|
! expt. dimethyldisulfide, 3/26/92 (FL)
|
|
SM SM CT3 HA 0.1580 3 0.00 ! ALLOW ALI SUL ION
|
|
! expt. dimethyldisulfide, 3/26/92 (FL)
|
|
SS CS CT3 HA 0.1500 3 0.00 ! ALLOW SUL
|
|
! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
|
|
!X C C X 4.0000 2 180.00 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
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 CPA CPB X 0.0000 2 0.00 ! ALLOW HEM
|
|
! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
|
|
X CPA CPM X 0.0000 2 0.00 ! ALLOW HEM
|
|
! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
|
|
X CPB CE1 X 3.0000 2 180.00 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
X CPB CPB X 0.0000 2 0.00 ! ALLOW HEM
|
|
! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
|
|
X CPB CT2 X 0.0000 6 0.00 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
X CPB CT3 X 0.0000 6 0.00 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
X CPT CPT X 0.0000 2 180.00 ! ALLOW ARO
|
|
! JWK indole 05/14/91
|
|
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 0.1950 3 0.00 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
X CT2 CT3 X 0.1600 3 0.00 ! ALLOW ALI
|
|
! rotation barrier in Ethane (SF)
|
|
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 0.1550 3 0.00 ! ALLOW ALI
|
|
! alkane update, adm jr., 3/2/92
|
|
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
|
|
X FE CM X 0.0500 4 0.00 ! ALLOW HEM
|
|
! Heme (6-liganded): ligands (KK 05/13/91)
|
|
X FE NPH X 0.0000 2 0.00 ! ALLOW HEM
|
|
! Heme (6-liganded): for "ic para" only (KK 05/13/91)
|
|
X FE NR2 X 0.0500 4 0.00 ! ALLOW HEM
|
|
! Heme (6-liganded): from param19.inp
|
|
X FE OM X 0.0000 4 0.00 ! ALLOW HEM
|
|
! Heme (6-liganded): ligands (KK 05/13/91)
|
|
X NPH CPA X 0.0000 2 0.00 ! ALLOW HEM
|
|
! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
|
|
|
|
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
|
|
!
|
|
CPB CPA NPH CPA 20.8000 0 0.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
CPB X X CE1 90.0000 0 0.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
CT2 X X CPB 90.0000 0 0.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
CT3 X X CPB 90.0000 0 0.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
!HA C C HA 20.0000 0 0.0000 ! ALLOW PEP POL ARO
|
|
! Heme vinyl substituent (KK, from propene (JCS))
|
|
HA CPA CPA CPM 29.4000 0 0.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
!HA CPB C C 20.0000 0 0.0000 ! ALLOW HEM ARO
|
|
! Heme (6-liganded): substituents (KK 05/13/91)
|
|
!HA HA C C 20.0000 0 180.0000 ! ALLOW PEP POL ARO
|
|
! Heme vinyl substituent (KK, from propene (JCS))
|
|
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 40.0000 0 0.0000 ! ALLOW PEP POL ARO
|
|
! 5.75->40.0 GUANIDINIUM (KK)
|
|
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
|
|
NPH CPA CPA FE 137.4000 0 0.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
NPH CPA CPB CPB 40.6000 0 0.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
NPH CPA CPM CPA 18.3000 0 0.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
NPH CPM CPB CPA 32.7000 0 0.0000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
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
|
|
NY CA CY CPT 100.0000 0 0.0000 ! ALLOW ARO
|
|
!adm jr., 5/15/91, indole 3-21G HE1 out-of-plane surf.
|
|
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 HA 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 HA 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. The following surfaces are the correction
|
|
! to the CHARMM22 phi, psi alanine, proline and glycine dipeptide surfaces.
|
|
! Use of CMAP requires generation with the topology file containing the
|
|
! CMAP specifications along with version 31 or later of CHARMM. Note that
|
|
! use of "skip CMAP" yields the charmm22 energy surfaces.
|
|
!
|
|
! references
|
|
!MacKerell, A.D., Jr., Feig, M., Brooks, C.L., III, Accurate Treatment of
|
|
!Protein Backbone Conformational Energetics in Empirical Force Fields, Submitted
|
|
!for publication.
|
|
|
|
!MacKerell, A.D., Jr., Feig, M., Brooks, C.L., III, Improved Treatment of the
|
|
!Protein Backbone in Empirical Force Fields, Journal of the American Chemical
|
|
!Society, In Press.
|
|
|
|
|
|
! alanine map
|
|
C NH1 CT1 C NH1 CT1 C NH1 24
|
|
|
|
!-180
|
|
0.126790 0.768700 0.971260 1.250970 2.121010
|
|
2.695430 2.064440 1.764790 0.755870 -0.713470
|
|
0.976130 -2.475520 -5.455650 -5.096450 -5.305850
|
|
-3.975630 -3.088580 -2.784200 -2.677120 -2.646060
|
|
-2.335350 -2.010440 -1.608040 -0.482250
|
|
|
|
!-165
|
|
-0.802290 1.377090 1.577020 1.872290 2.398990
|
|
2.461630 2.333840 1.904070 1.061460 0.518400
|
|
-0.116320 -3.575440 -5.284480 -5.160310 -4.196010
|
|
-3.276210 -2.715340 -1.806200 -1.101780 -1.210320
|
|
-1.008810 -0.637100 -1.603360 -1.776870
|
|
|
|
!-150
|
|
-0.634810 1.156210 1.624350 2.047200 2.653910
|
|
2.691410 2.296420 1.960450 1.324930 2.038290
|
|
-1.151510 -3.148610 -4.058280 -4.531850 -3.796370
|
|
-2.572090 -1.727250 -0.961410 -0.282910 -0.479120
|
|
-1.039340 -1.618060 -1.725460 -1.376360
|
|
|
|
!-135
|
|
0.214000 1.521370 1.977440 2.377950 2.929470
|
|
2.893410 2.435810 2.162970 1.761500 1.190090
|
|
-1.218610 -2.108900 -2.976100 -3.405340 -2.768440
|
|
-1.836030 -0.957950 0.021790 -0.032760 -0.665880
|
|
-1.321170 -1.212320 -0.893170 -0.897040
|
|
|
|
!-120
|
|
0.873950 1.959160 2.508990 2.841100 3.698960
|
|
3.309330 2.614300 2.481720 2.694660 1.082440
|
|
-0.398320 -1.761800 -2.945110 -3.294690 -2.308300
|
|
-0.855480 -0.087320 0.439040 0.691880 -0.586330
|
|
-1.027210 -0.976640 -0.467580 0.104020
|
|
|
|
!-105
|
|
1.767380 2.286650 2.818030 3.065500 3.370620
|
|
3.397440 2.730310 2.878790 2.542010 1.545240
|
|
-0.092150 -1.694440 -2.812310 -2.802430 -1.856360
|
|
-0.306240 -0.122440 0.444680 0.810150 -0.058630
|
|
-0.270290 -0.178830 0.202360 0.493810
|
|
|
|
!-90
|
|
1.456010 2.743180 2.589450 3.046230 3.451510
|
|
3.319160 3.052900 3.873720 2.420650 0.949100
|
|
0.008370 -1.382980 -2.138930 -2.087380 -1.268300
|
|
-0.494370 0.267580 0.908250 0.537520 0.306260
|
|
0.069540 0.097460 0.263060 0.603220
|
|
|
|
!-75
|
|
1.396790 3.349090 2.180920 2.942960 3.814070
|
|
3.675800 3.555310 3.887290 2.101260 -0.190940
|
|
-0.732240 -1.382040 -0.673880 -0.817390 -0.826980
|
|
-0.111800 0.053710 0.296400 0.692240 0.428960
|
|
-0.036100 -0.033820 -0.194300 0.400210
|
|
|
|
!-60
|
|
0.246650 1.229980 1.716960 3.168570 4.208190
|
|
4.366860 4.251080 3.348110 0.997540 -1.287540
|
|
-1.179900 -0.684300 -0.853660 -1.158760 -0.347550
|
|
0.114810 0.242800 0.322420 0.370140 -0.374950
|
|
-0.676940 -1.323430 -1.366650 -0.218770
|
|
|
|
!-45
|
|
-1.196730 0.078060 2.347410 4.211350 5.376000
|
|
5.364940 4.355200 2.436510 0.408470 -0.590840
|
|
-0.435960 -0.501210 -0.822230 -0.607210 0.057910
|
|
0.246580 -0.070570 0.379430 0.247770 -0.571680
|
|
-1.282910 -1.715770 -1.839820 -1.987110
|
|
|
|
!-30
|
|
-1.174720 1.067030 4.180460 6.741610 6.070770
|
|
4.781470 2.758340 1.295810 0.571150 -0.196480
|
|
0.251860 -0.732140 1.289360 1.497590 1.890550
|
|
2.198490 0.169290 0.534000 0.331780 -1.276320
|
|
-2.550070 -3.312150 -3.136670 -2.642260
|
|
|
|
!-15
|
|
0.293590 5.588070 3.732620 3.217620 3.272450
|
|
2.492320 1.563700 1.356760 0.831410 0.630170
|
|
1.591970 0.821920 0.486070 0.715760 0.996020
|
|
1.591580 -0.367400 0.181770 -0.613920 -2.267900
|
|
-3.516460 -3.597700 -3.043340 -1.765020
|
|
|
|
!0
|
|
2.832310 0.787990 0.323280 0.479230 0.628600
|
|
0.976330 1.238750 1.671950 1.645480 2.520340
|
|
1.606970 0.776350 0.119780 0.070390 0.121170
|
|
-1.569230 -1.213010 -1.846360 -2.744510 -3.792530
|
|
-3.934880 -3.615930 -2.675750 -0.924170
|
|
|
|
!15
|
|
-0.778340 -1.912680 -2.052140 -1.846280 -1.047430
|
|
0.183400 1.682950 2.223500 1.358370 2.448660
|
|
1.436920 0.678570 -0.237060 -0.535320 -0.790380
|
|
-2.182580 -3.251140 -4.195110 -4.269270 -3.908210
|
|
-3.455620 -2.773970 1.755370 0.313410
|
|
|
|
!30
|
|
-2.963810 -3.483730 -3.517080 -2.724860 -1.405510
|
|
0.336200 1.428450 1.394630 0.970370 2.462720
|
|
1.522430 0.553620 -0.407380 -1.482950 -3.613920
|
|
-4.159810 -4.945580 -4.784040 -3.764540 -2.959140
|
|
-1.963850 -1.071260 -1.599580 -2.445320
|
|
|
|
!45
|
|
-4.029070 -3.932660 -3.558480 -2.513980 -1.037320
|
|
0.362000 0.814380 0.754110 0.502370 1.903420
|
|
0.770220 -0.416420 -3.286310 -3.875270 -4.907800
|
|
-5.704430 -5.645660 -4.396040 -2.865450 -2.368170
|
|
-2.860490 -3.416560 -3.666490 -3.859070
|
|
|
|
!60
|
|
-3.338270 -2.960220 -2.311700 -1.272890 -0.246470
|
|
0.722610 0.668070 0.438130 2.395330 1.632470
|
|
-2.041450 -3.218100 -3.915080 -4.852510 -5.696500
|
|
-6.314370 -5.683690 -4.170620 -3.141000 -3.508820
|
|
-3.756430 -3.640810 -3.640430 -3.550690
|
|
|
|
!75
|
|
-2.244860 -1.632100 -1.000640 -0.170440 0.526440
|
|
0.823710 0.517140 -0.013120 -0.370910 -1.213720
|
|
-2.305650 -3.420580 -4.484960 -5.693140 -6.199150
|
|
-6.253870 -5.211310 -4.174380 -3.685150 -4.151360
|
|
-4.161970 -3.725150 -3.715310 -2.606760
|
|
|
|
!90
|
|
-1.720840 -1.177830 -0.428430 0.277730 0.807900
|
|
0.803260 0.482510 -0.336900 -0.786270 -1.774070
|
|
-2.793220 -3.828560 -5.211800 -6.636850 -6.989940
|
|
-6.108800 -5.452410 -3.911450 -4.321000 -4.587240
|
|
-4.102610 -3.772820 -3.157300 -2.648390
|
|
|
|
!105
|
|
-1.850640 -1.092420 -0.445020 0.128490 1.005520
|
|
0.884820 0.485850 -0.218470 -0.857670 -1.682330
|
|
-3.014400 -4.481110 -6.053510 -6.865400 -6.871130
|
|
-5.728240 -3.912230 -4.802110 -5.034640 -4.715990
|
|
-4.601080 -4.086220 -3.274630 -2.410940
|
|
|
|
!120
|
|
-1.969230 -1.116650 -0.540250 -0.150330 0.763520
|
|
1.038890 0.758480 0.313530 -0.333050 -1.872770
|
|
-3.366270 -5.008260 -6.124810 -7.034830 -6.724320
|
|
-3.700200 -4.510620 -5.185650 -5.361620 -4.847490
|
|
-4.444320 -4.004260 -3.415720 -2.751230
|
|
|
|
!135
|
|
-2.111250 -1.168960 -0.322790 -0.006920 0.316660
|
|
1.086270 0.939170 0.625340 -0.166360 -1.830310
|
|
-3.469470 -4.946030 -6.112560 -1.915580 -4.047310
|
|
-4.996740 -4.996730 -4.842690 -4.886620 -4.300540
|
|
-4.494620 -4.442210 -4.163570 -3.183510
|
|
|
|
!150
|
|
-1.757590 -0.403620 0.023920 0.362390 0.634520
|
|
1.264920 1.361360 0.948420 -0.073680 -1.483560
|
|
-3.152820 1.835120 -1.762860 -5.093660 -5.744830
|
|
-5.390070 -4.783930 -4.190630 -4.115420 -4.042280
|
|
-4.125570 -4.028550 -4.026100 -2.937910
|
|
|
|
!165
|
|
-0.810590 -0.071500 0.378890 0.543310 1.277880
|
|
1.641310 1.698840 1.519950 0.631950 -1.088670
|
|
-2.736530 -0.735240 -4.563830 -6.408350 -5.889450
|
|
-5.141750 -4.194970 -3.666490 -3.843450 -3.818830
|
|
-3.826180 -3.596820 -2.994790 -2.231020
|
|
|
|
! alanine before proline map
|
|
C NH1 CT1 C NH1 CT1 C N 24
|
|
|
|
!-180
|
|
0.126790 0.768700 0.971260 1.250970 2.121010
|
|
2.695430 2.064440 1.764790 0.755870 -0.713470
|
|
0.976130 -2.475520 -5.455650 -5.096450 -5.305850
|
|
-3.975630 -3.088580 -2.784200 -2.677120 -2.646060
|
|
-2.335350 -2.010440 -1.608040 -0.482250
|
|
|
|
!-165
|
|
-0.802290 1.377090 1.577020 1.872290 2.398990
|
|
2.461630 2.333840 1.904070 1.061460 0.518400
|
|
-0.116320 -3.575440 -5.284480 -5.160310 -4.196010
|
|
-3.276210 -2.715340 -1.806200 -1.101780 -1.210320
|
|
-1.008810 -0.637100 -1.603360 -1.776870
|
|
|
|
!-150
|
|
-0.634810 1.156210 1.624350 2.047200 2.653910
|
|
2.691410 2.296420 1.960450 1.324930 2.038290
|
|
-1.151510 -3.148610 -4.058280 -4.531850 -3.796370
|
|
-2.572090 -1.727250 -0.961410 -0.282910 -0.479120
|
|
-1.039340 -1.618060 -1.725460 -1.376360
|
|
|
|
!-135
|
|
0.214000 1.521370 1.977440 2.377950 2.929470
|
|
2.893410 2.435810 2.162970 1.761500 1.190090
|
|
-1.218610 -2.108900 -2.976100 -3.405340 -2.768440
|
|
-1.836030 -0.957950 0.021790 -0.032760 -0.665880
|
|
-1.321170 -1.212320 -0.893170 -0.897040
|
|
|
|
!-120
|
|
0.873950 1.959160 2.508990 2.841100 3.698960
|
|
3.309330 2.614300 2.481720 2.694660 1.082440
|
|
-0.398320 -1.761800 -2.945110 -3.294690 -2.308300
|
|
-0.855480 -0.087320 0.439040 0.691880 -0.586330
|
|
-1.027210 -0.976640 -0.467580 0.104020
|
|
|
|
!-105
|
|
1.767380 2.286650 2.818030 3.065500 3.370620
|
|
3.397440 2.730310 2.878790 2.542010 1.545240
|
|
-0.092150 -1.694440 -2.812310 -2.802430 -1.856360
|
|
-0.306240 -0.122440 0.444680 0.810150 -0.058630
|
|
-0.270290 -0.178830 0.202360 0.493810
|
|
|
|
!-90
|
|
1.456010 2.743180 2.589450 3.046230 3.451510
|
|
3.319160 3.052900 3.873720 2.420650 0.949100
|
|
0.008370 -1.382980 -2.138930 -2.087380 -1.268300
|
|
-0.494370 0.267580 0.908250 0.537520 0.306260
|
|
0.069540 0.097460 0.263060 0.603220
|
|
|
|
!-75
|
|
1.396790 3.349090 2.180920 2.942960 3.814070
|
|
3.675800 3.555310 3.887290 2.101260 -0.190940
|
|
-0.732240 -1.382040 -0.673880 -0.817390 -0.826980
|
|
-0.111800 0.053710 0.296400 0.692240 0.428960
|
|
-0.036100 -0.033820 -0.194300 0.400210
|
|
|
|
!-60
|
|
0.246650 1.229980 1.716960 3.168570 4.208190
|
|
4.366860 4.251080 3.348110 0.997540 -1.287540
|
|
-1.179900 -0.684300 -0.853660 -1.158760 -0.347550
|
|
0.114810 0.242800 0.322420 0.370140 -0.374950
|
|
-0.676940 -1.323430 -1.366650 -0.218770
|
|
|
|
!-45
|
|
-1.196730 0.078060 2.347410 4.211350 5.376000
|
|
5.364940 4.355200 2.436510 0.408470 -0.590840
|
|
-0.435960 -0.501210 -0.822230 -0.607210 0.057910
|
|
0.246580 -0.070570 0.379430 0.247770 -0.571680
|
|
-1.282910 -1.715770 -1.839820 -1.987110
|
|
|
|
!-30
|
|
-1.174720 1.067030 4.180460 6.741610 6.070770
|
|
4.781470 2.758340 1.295810 0.571150 -0.196480
|
|
0.251860 -0.732140 1.289360 1.497590 1.890550
|
|
2.198490 0.169290 0.534000 0.331780 -1.276320
|
|
-2.550070 -3.312150 -3.136670 -2.642260
|
|
|
|
!-15
|
|
0.293590 5.588070 3.732620 3.217620 3.272450
|
|
2.492320 1.563700 1.356760 0.831410 0.630170
|
|
1.591970 0.821920 0.486070 0.715760 0.996020
|
|
1.591580 -0.367400 0.181770 -0.613920 -2.267900
|
|
-3.516460 -3.597700 -3.043340 -1.765020
|
|
|
|
!0
|
|
2.832310 0.787990 0.323280 0.479230 0.628600
|
|
0.976330 1.238750 1.671950 1.645480 2.520340
|
|
1.606970 0.776350 0.119780 0.070390 0.121170
|
|
-1.569230 -1.213010 -1.846360 -2.744510 -3.792530
|
|
-3.934880 -3.615930 -2.675750 -0.924170
|
|
|
|
!15
|
|
-0.778340 -1.912680 -2.052140 -1.846280 -1.047430
|
|
0.183400 1.682950 2.223500 1.358370 2.448660
|
|
1.436920 0.678570 -0.237060 -0.535320 -0.790380
|
|
-2.182580 -3.251140 -4.195110 -4.269270 -3.908210
|
|
-3.455620 -2.773970 1.755370 0.313410
|
|
|
|
!30
|
|
-2.963810 -3.483730 -3.517080 -2.724860 -1.405510
|
|
0.336200 1.428450 1.394630 0.970370 2.462720
|
|
1.522430 0.553620 -0.407380 -1.482950 -3.613920
|
|
-4.159810 -4.945580 -4.784040 -3.764540 -2.959140
|
|
-1.963850 -1.071260 -1.599580 -2.445320
|
|
|
|
!45
|
|
-4.029070 -3.932660 -3.558480 -2.513980 -1.037320
|
|
0.362000 0.814380 0.754110 0.502370 1.903420
|
|
0.770220 -0.416420 -3.286310 -3.875270 -4.907800
|
|
-5.704430 -5.645660 -4.396040 -2.865450 -2.368170
|
|
-2.860490 -3.416560 -3.666490 -3.859070
|
|
|
|
!60
|
|
-3.338270 -2.960220 -2.311700 -1.272890 -0.246470
|
|
0.722610 0.668070 0.438130 2.395330 1.632470
|
|
-2.041450 -3.218100 -3.915080 -4.852510 -5.696500
|
|
-6.314370 -5.683690 -4.170620 -3.141000 -3.508820
|
|
-3.756430 -3.640810 -3.640430 -3.550690
|
|
|
|
!75
|
|
-2.244860 -1.632100 -1.000640 -0.170440 0.526440
|
|
0.823710 0.517140 -0.013120 -0.370910 -1.213720
|
|
-2.305650 -3.420580 -4.484960 -5.693140 -6.199150
|
|
-6.253870 -5.211310 -4.174380 -3.685150 -4.151360
|
|
-4.161970 -3.725150 -3.715310 -2.606760
|
|
|
|
!90
|
|
-1.720840 -1.177830 -0.428430 0.277730 0.807900
|
|
0.803260 0.482510 -0.336900 -0.786270 -1.774070
|
|
-2.793220 -3.828560 -5.211800 -6.636850 -6.989940
|
|
-6.108800 -5.452410 -3.911450 -4.321000 -4.587240
|
|
-4.102610 -3.772820 -3.157300 -2.648390
|
|
|
|
!105
|
|
-1.850640 -1.092420 -0.445020 0.128490 1.005520
|
|
0.884820 0.485850 -0.218470 -0.857670 -1.682330
|
|
-3.014400 -4.481110 -6.053510 -6.865400 -6.871130
|
|
-5.728240 -3.912230 -4.802110 -5.034640 -4.715990
|
|
-4.601080 -4.086220 -3.274630 -2.410940
|
|
|
|
!120
|
|
-1.969230 -1.116650 -0.540250 -0.150330 0.763520
|
|
1.038890 0.758480 0.313530 -0.333050 -1.872770
|
|
-3.366270 -5.008260 -6.124810 -7.034830 -6.724320
|
|
-3.700200 -4.510620 -5.185650 -5.361620 -4.847490
|
|
-4.444320 -4.004260 -3.415720 -2.751230
|
|
|
|
!135
|
|
-2.111250 -1.168960 -0.322790 -0.006920 0.316660
|
|
1.086270 0.939170 0.625340 -0.166360 -1.830310
|
|
-3.469470 -4.946030 -6.112560 -1.915580 -4.047310
|
|
-4.996740 -4.996730 -4.842690 -4.886620 -4.300540
|
|
-4.494620 -4.442210 -4.163570 -3.183510
|
|
|
|
!150
|
|
-1.757590 -0.403620 0.023920 0.362390 0.634520
|
|
1.264920 1.361360 0.948420 -0.073680 -1.483560
|
|
-3.152820 1.835120 -1.762860 -5.093660 -5.744830
|
|
-5.390070 -4.783930 -4.190630 -4.115420 -4.042280
|
|
-4.125570 -4.028550 -4.026100 -2.937910
|
|
|
|
!165
|
|
-0.810590 -0.071500 0.378890 0.543310 1.277880
|
|
1.641310 1.698840 1.519950 0.631950 -1.088670
|
|
-2.736530 -0.735240 -4.563830 -6.408350 -5.889450
|
|
-5.141750 -4.194970 -3.666490 -3.843450 -3.818830
|
|
-3.826180 -3.596820 -2.994790 -2.231020
|
|
|
|
! proline
|
|
C N CP1 C N CP1 C NH1 24
|
|
|
|
! -180.00
|
|
-4.60660 -4.28920 -4.51420 -5.49210 -6.65460
|
|
-7.18530 -7.63320 -8.41920 -9.12510 -8.97830
|
|
-9.02750 -8.88890 -8.61060 -8.10240 -7.96680
|
|
-7.98860 -7.96190 -7.56330 -7.73950 -8.31580
|
|
-9.33380 -9.61880 -7.91860 -6.00570
|
|
|
|
! -165.00
|
|
-3.21030 -2.90350 -3.04340 -3.83720 -4.92360
|
|
-5.41790 -5.78320 -6.62490 -7.17820 -7.59500
|
|
-7.60980 -7.39440 -6.68190 -6.24950 -5.83810
|
|
-5.90510 -5.57900 -4.89950 -5.18840 -6.13180
|
|
-6.93510 -7.49160 -5.84410 -4.48890
|
|
|
|
! -150.00
|
|
-2.23750 -2.26520 -2.55120 -3.67610 -4.61620
|
|
-5.01560 -5.36920 -5.93110 -6.16820 -6.48830
|
|
-6.54220 -6.14310 -5.33350 -4.85090 -4.50790
|
|
-4.44050 -4.34380 -4.13820 -4.35620 -5.24880
|
|
-6.05280 -6.18610 -4.80390 -3.41730
|
|
|
|
! -135.00
|
|
-2.12830 -2.02010 -2.90220 -3.88240 -4.63610
|
|
-5.02000 -5.46090 -5.79830 -5.63220 -6.41490
|
|
-6.20330 -5.57550 -4.58160 -4.15850 -4.00710
|
|
-3.95020 -3.76880 -4.09690 -4.52680 -5.33410
|
|
-5.97380 -5.68710 -4.70040 -3.33790
|
|
|
|
! -120.00
|
|
-2.20610 -2.22370 -2.85110 -3.55370 -4.33320
|
|
-4.57860 -4.95030 -5.23950 -5.37730 -6.14740
|
|
-5.98660 -5.17760 -4.16090 -3.78450 -3.83210
|
|
-3.86590 -4.21340 -4.26250 -4.16200 -4.62160
|
|
-5.47440 -5.38280 -4.39100 -3.16760
|
|
|
|
! -105.00
|
|
-1.32980 -1.44660 -2.00420 -2.84440 -3.31580
|
|
-3.15410 -2.83060 -3.04980 -4.04810 -5.02030
|
|
-4.84090 -3.88520 -2.79540 -2.49190 -2.65990
|
|
-3.34670 -3.60580 -3.76970 -4.07430 -4.21930
|
|
-4.66740 -4.23940 -3.37160 -2.10050
|
|
|
|
! -90.00
|
|
-0.27400 -0.41780 -0.92340 -1.48470 -1.84370
|
|
-1.42480 -1.14210 -1.83280 -2.97900 -3.57000
|
|
-3.33310 -2.24200 -1.31350 -0.96640 0.38300
|
|
-0.57540 -0.74080 -0.59130 -0.41960 -2.64120
|
|
-3.25380 -2.85540 -2.09970 -0.95660
|
|
|
|
! -75.00
|
|
0.26880 0.18190 0.00300 -0.45390 -0.24210
|
|
0.21240 0.33320 -0.95520 -2.17670 -2.66490
|
|
-2.24910 -1.35480 -0.35030 1.84000 0.81880
|
|
0.41530 0.58460 0.65350 0.54960 0.41300
|
|
0.23350 -2.13490 -1.54900 -0.38340
|
|
|
|
! -60.00
|
|
-0.48820 -0.40730 -0.25210 -0.20490 0.53370
|
|
1.05990 0.72540 -0.68300 -2.10190 -2.83530
|
|
-2.55500 -1.33940 -0.24710 1.63190 1.10600
|
|
1.16350 1.30720 1.49310 1.16160 0.99320
|
|
-2.33360 -2.59380 -2.01110 -1.46840
|
|
|
|
! -45.00
|
|
-2.41010 -1.30740 -0.85960 -0.06830 0.20500
|
|
0.00650 -0.59750 -2.39820 -3.98270 -4.46610
|
|
-3.51230 -1.99330 0.96050 0.80870 0.64450
|
|
0.82590 1.00550 1.28110 0.96670 -2.71140
|
|
-4.18330 -4.83370 -4.49950 -3.47920
|
|
|
|
! -30.00
|
|
-3.46300 -2.06680 -0.84260 -0.70440 -1.85140
|
|
-2.59990 -3.62600 -5.08050 -6.35480 -6.08340
|
|
-4.78650 -1.24210 -0.81660 -0.60170 -0.50040
|
|
-0.41020 -0.28450 -0.14620 -3.14950 -5.16280
|
|
-6.81940 -7.52060 -7.12480 -5.49420
|
|
|
|
! -15.00
|
|
-2.70550 -1.11410 -0.82120 -3.80470 -4.50780
|
|
-4.64960 -5.78530 -7.04450 -7.30810 -6.56450
|
|
-3.47860 -2.68630 -1.78120 -1.48400 -1.45930
|
|
-1.43060 -5.75320 -2.72500 -6.45790 -8.16530
|
|
-9.86330 -9.80710 -8.62670 -6.49690
|
|
|
|
! 0.00
|
|
-2.73190 -3.83060 -5.26960 -5.91610 -6.71690
|
|
-7.05420 -7.77520 -7.81220 -7.54160 -4.98400
|
|
-5.05070 -4.28910 -3.78740 -3.64600 -3.91990
|
|
-3.55740 -3.03470 -5.78910 -7.02720 -8.04090
|
|
-8.60950 -8.27740 -7.10120 -5.12040
|
|
|
|
! 15.00
|
|
-3.17420 -4.66830 -6.17790 -7.26760 -8.22560
|
|
-8.32120 -7.64880 -7.00240 -4.77210 -5.65380
|
|
-5.36790 -4.43640 -4.37720 -4.45280 -4.47980
|
|
-4.07260 -6.75420 -7.56910 -7.95830 -7.87760
|
|
-7.88160 -7.29010 -7.15600 -5.19260
|
|
|
|
! 30.00
|
|
-2.96240 -4.87720 -6.64930 -7.95180 -8.47610
|
|
-7.49950 -6.26260 -6.35040 -4.34190 -4.49790
|
|
-4.27480 -1.75620 -3.89990 -3.81400 -3.99610
|
|
-6.66430 -7.66400 -7.80660 -7.21980 -6.83750
|
|
-6.88220 -7.10200 -5.10200 -2.38920
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
C N CP1 C N CP1 C N 24
|
|
|
|
! -180.00
|
|
-4.60660 -4.28920 -4.51420 -5.49210 -6.65460
|
|
-7.18530 -7.63320 -8.41920 -9.12510 -8.97830
|
|
-9.02750 -8.88890 -8.61060 -8.10240 -7.96680
|
|
-7.98860 -7.96190 -7.56330 -7.73950 -8.31580
|
|
-9.33380 -9.61880 -7.91860 -6.00570
|
|
|
|
! -165.00
|
|
-3.21030 -2.90350 -3.04340 -3.83720 -4.92360
|
|
-5.41790 -5.78320 -6.62490 -7.17820 -7.59500
|
|
-7.60980 -7.39440 -6.68190 -6.24950 -5.83810
|
|
-5.90510 -5.57900 -4.89950 -5.18840 -6.13180
|
|
-6.93510 -7.49160 -5.84410 -4.48890
|
|
|
|
! -150.00
|
|
-2.23750 -2.26520 -2.55120 -3.67610 -4.61620
|
|
-5.01560 -5.36920 -5.93110 -6.16820 -6.48830
|
|
-6.54220 -6.14310 -5.33350 -4.85090 -4.50790
|
|
-4.44050 -4.34380 -4.13820 -4.35620 -5.24880
|
|
-6.05280 -6.18610 -4.80390 -3.41730
|
|
|
|
! -135.00
|
|
-2.12830 -2.02010 -2.90220 -3.88240 -4.63610
|
|
-5.02000 -5.46090 -5.79830 -5.63220 -6.41490
|
|
-6.20330 -5.57550 -4.58160 -4.15850 -4.00710
|
|
-3.95020 -3.76880 -4.09690 -4.52680 -5.33410
|
|
-5.97380 -5.68710 -4.70040 -3.33790
|
|
|
|
! -120.00
|
|
-2.20610 -2.22370 -2.85110 -3.55370 -4.33320
|
|
-4.57860 -4.95030 -5.23950 -5.37730 -6.14740
|
|
-5.98660 -5.17760 -4.16090 -3.78450 -3.83210
|
|
-3.86590 -4.21340 -4.26250 -4.16200 -4.62160
|
|
-5.47440 -5.38280 -4.39100 -3.16760
|
|
|
|
! -105.00
|
|
-1.32980 -1.44660 -2.00420 -2.84440 -3.31580
|
|
-3.15410 -2.83060 -3.04980 -4.04810 -5.02030
|
|
-4.84090 -3.88520 -2.79540 -2.49190 -2.65990
|
|
-3.34670 -3.60580 -3.76970 -4.07430 -4.21930
|
|
-4.66740 -4.23940 -3.37160 -2.10050
|
|
|
|
! -90.00
|
|
-0.27400 -0.41780 -0.92340 -1.48470 -1.84370
|
|
-1.42480 -1.14210 -1.83280 -2.97900 -3.57000
|
|
-3.33310 -2.24200 -1.31350 -0.96640 0.38300
|
|
-0.57540 -0.74080 -0.59130 -0.41960 -2.64120
|
|
-3.25380 -2.85540 -2.09970 -0.95660
|
|
|
|
! -75.00
|
|
0.26880 0.18190 0.00300 -0.45390 -0.24210
|
|
0.21240 0.33320 -0.95520 -2.17670 -2.66490
|
|
-2.24910 -1.35480 -0.35030 1.84000 0.81880
|
|
0.41530 0.58460 0.65350 0.54960 0.41300
|
|
0.23350 -2.13490 -1.54900 -0.38340
|
|
|
|
! -60.00
|
|
-0.48820 -0.40730 -0.25210 -0.20490 0.53370
|
|
1.05990 0.72540 -0.68300 -2.10190 -2.83530
|
|
-2.55500 -1.33940 -0.24710 1.63190 1.10600
|
|
1.16350 1.30720 1.49310 1.16160 0.99320
|
|
-2.33360 -2.59380 -2.01110 -1.46840
|
|
|
|
! -45.00
|
|
-2.41010 -1.30740 -0.85960 -0.06830 0.20500
|
|
0.00650 -0.59750 -2.39820 -3.98270 -4.46610
|
|
-3.51230 -1.99330 0.96050 0.80870 0.64450
|
|
0.82590 1.00550 1.28110 0.96670 -2.71140
|
|
-4.18330 -4.83370 -4.49950 -3.47920
|
|
|
|
! -30.00
|
|
-3.46300 -2.06680 -0.84260 -0.70440 -1.85140
|
|
-2.59990 -3.62600 -5.08050 -6.35480 -6.08340
|
|
-4.78650 -1.24210 -0.81660 -0.60170 -0.50040
|
|
-0.41020 -0.28450 -0.14620 -3.14950 -5.16280
|
|
-6.81940 -7.52060 -7.12480 -5.49420
|
|
|
|
! -15.00
|
|
-2.70550 -1.11410 -0.82120 -3.80470 -4.50780
|
|
-4.64960 -5.78530 -7.04450 -7.30810 -6.56450
|
|
-3.47860 -2.68630 -1.78120 -1.48400 -1.45930
|
|
-1.43060 -5.75320 -2.72500 -6.45790 -8.16530
|
|
-9.86330 -9.80710 -8.62670 -6.49690
|
|
|
|
! 0.00
|
|
-2.73190 -3.83060 -5.26960 -5.91610 -6.71690
|
|
-7.05420 -7.77520 -7.81220 -7.54160 -4.98400
|
|
-5.05070 -4.28910 -3.78740 -3.64600 -3.91990
|
|
-3.55740 -3.03470 -5.78910 -7.02720 -8.04090
|
|
-8.60950 -8.27740 -7.10120 -5.12040
|
|
|
|
! 15.00
|
|
-3.17420 -4.66830 -6.17790 -7.26760 -8.22560
|
|
-8.32120 -7.64880 -7.00240 -4.77210 -5.65380
|
|
-5.36790 -4.43640 -4.37720 -4.45280 -4.47980
|
|
-4.07260 -6.75420 -7.56910 -7.95830 -7.87760
|
|
-7.88160 -7.29010 -7.15600 -5.19260
|
|
|
|
! 30.00
|
|
-2.96240 -4.87720 -6.64930 -7.95180 -8.47610
|
|
-7.49950 -6.26260 -6.35040 -4.34190 -4.49790
|
|
-4.27480 -1.75620 -3.89990 -3.81400 -3.99610
|
|
-6.66430 -7.66400 -7.80660 -7.21980 -6.83750
|
|
-6.88220 -7.10200 -5.10200 -2.38920
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
|
|
!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
|
|
C NH1 CT2 C NH1 CT2 C NH1 24
|
|
|
|
!-180
|
|
-0.549160 -0.535500 -0.588110 -0.754620 -0.679290
|
|
-0.038150 0.298460 0.326040 -0.375610 -1.704360
|
|
-3.061280 -3.956460 -3.576280 -1.038930 2.012450
|
|
-1.714610 -0.377660 0.317310 0.294580 -0.042920
|
|
-0.676620 -0.744600 -0.586590 -0.554770
|
|
|
|
!-165
|
|
-0.709450 -0.896700 -0.990850 -1.319240 -0.940260
|
|
-0.126160 0.329180 0.258100 -0.534910 -1.715700
|
|
-2.780320 -3.153350 -1.636020 1.822690 -2.675640
|
|
-1.810120 -0.410680 0.180860 0.196710 -0.000430
|
|
-0.271890 -0.462500 -0.348750 -0.477660
|
|
|
|
!-150
|
|
-1.224850 -1.482430 -1.665900 -1.656770 -1.119780
|
|
-1.642540 -0.054220 -0.290670 -0.887080 -1.626260
|
|
-2.165440 -1.546500 0.753400 -2.949180 -2.225630
|
|
-1.664160 -0.628990 0.000490 0.033160 -0.092820
|
|
-0.339050 -0.563330 -0.794980 -0.710760
|
|
|
|
!-135
|
|
-1.787640 -2.117750 -2.143020 -1.803720 -1.567160
|
|
-0.886880 -0.801350 -0.851590 -1.020630 -1.337360
|
|
-1.062570 0.338010 -4.372310 -2.435890 -2.220710
|
|
-1.718060 -0.758950 -0.207560 0.100910 -0.055650
|
|
-0.288370 -0.880610 -1.267450 -1.465530
|
|
|
|
!-120
|
|
-2.348270 -2.593790 -2.596140 -2.364070 -1.970070
|
|
-1.705860 -1.435540 -1.289220 -1.358170 -0.975570
|
|
-3.514390 -4.283210 -3.975820 -3.215190 -2.394430
|
|
-1.455320 -0.553910 -0.158900 -0.173830 -0.297950
|
|
-0.661220 -1.068330 -1.601800 -1.914850
|
|
|
|
!-105
|
|
-2.788800 -3.079570 -3.178150 -3.013710 -2.626630
|
|
-2.266680 -1.951490 -1.681850 -1.195390 -2.567680
|
|
-3.632800 -4.748210 -4.662850 -4.255190 -2.776760
|
|
-1.695490 -0.893140 -0.633810 -0.467320 -0.540540
|
|
-0.950190 -1.401500 -1.959970 -2.412680
|
|
|
|
!-90
|
|
-3.857170 -3.713610 -3.902110 -3.611370 -3.040850
|
|
-2.406460 -1.975250 -1.452040 -0.971860 -2.808170
|
|
-4.181160 -4.981430 -5.446890 -4.359900 -2.864390
|
|
-1.898510 -1.139090 -0.971340 -1.065550 -1.020680
|
|
-1.141350 -1.794480 -2.420970 -2.939990
|
|
|
|
!-75
|
|
-4.987770 -4.995210 -4.485310 -3.892550 -3.228630
|
|
-2.345360 -1.664160 -1.105500 -1.945510 -3.715530
|
|
-4.492140 -5.536170 -5.708500 -3.675410 -2.986660
|
|
-1.859410 -0.756620 -1.269930 -1.312730 -1.607440
|
|
-1.892510 -2.659400 -3.347950 -3.970600
|
|
|
|
!-60
|
|
-6.183650 -5.456080 -4.878940 -4.000820 -2.683230
|
|
-2.067520 -1.094850 -1.119790 -2.962910 -3.687830
|
|
-4.993340 -4.666260 -3.796280 -3.374140 -2.495430
|
|
-1.453990 -0.877560 -1.002930 -1.337310 -2.431360
|
|
-2.948140 -4.008100 -4.821040 -5.565810
|
|
|
|
!-45
|
|
-6.755760 -5.850030 -4.362190 -2.714090 -1.708710
|
|
-0.526660 -0.536700 -2.037170 -3.892650 -4.558570
|
|
-4.237410 -3.735160 -3.688580 -3.009910 -2.112940
|
|
-1.455400 -0.925490 -1.121840 -1.561900 -2.751370
|
|
-4.094860 -5.207530 -6.128530 -6.613030
|
|
|
|
!-30
|
|
-5.716250 -4.434060 -2.788600 -0.974400 -0.729200
|
|
-0.904940 -1.833540 -3.017700 -3.313450 -3.336010
|
|
-3.181640 -3.594720 -1.231370 -0.603790 0.128810
|
|
-1.222610 -0.909150 -0.837700 -1.346820 -3.040880
|
|
-4.731110 -5.844860 -6.428460 -6.424880
|
|
|
|
!-15
|
|
-3.991110 -2.046000 0.082550 -2.676110 -2.828500
|
|
-2.596640 -2.843330 -3.011480 -2.312640 -2.405980
|
|
-3.086210 -1.164620 -1.231660 -0.871900 -0.348980
|
|
-1.735900 -0.914150 -0.484520 -1.818040 -3.602550
|
|
-5.330320 -5.992270 -5.588080 -5.408360
|
|
|
|
!0
|
|
-1.147060 -3.317730 -4.305100 -4.615200 -4.533780
|
|
-3.622950 -2.832800 -1.872810 -1.144300 -1.994070
|
|
-0.741980 -1.115010 -1.229250 -1.103680 -0.742430
|
|
-1.973970 -1.070020 -1.802220 -2.712770 -3.624130
|
|
-4.537100 -4.619970 -4.310890 -3.318290
|
|
|
|
!15
|
|
-3.997710 -5.408360 -5.588080 -5.992270 -5.330320
|
|
-3.602550 -1.818040 -0.484520 -0.914150 -1.735900
|
|
-0.348980 -0.871900 -1.231660 -1.164620 -3.086210
|
|
-2.405980 -2.312640 -3.011480 -2.843330 -2.596640
|
|
-2.828500 -2.676110 0.082550 -2.046000
|
|
|
|
!30
|
|
-5.710850 -6.424880 -6.428460 -5.844860 -4.731110
|
|
-3.040880 -1.346820 -0.837700 -0.909150 -1.222610
|
|
0.128810 -0.603790 -1.231370 -3.594720 -3.181640
|
|
-3.336010 -3.313450 -3.017700 -1.833540 -0.904940
|
|
-0.729200 -0.974400 -2.788600 -4.434060
|
|
|
|
!45
|
|
-6.754940 -6.613030 -6.128530 -5.207530 -4.094860
|
|
-2.751370 -1.561900 -1.121840 -0.925490 -1.455400
|
|
-2.112940 -3.009910 -3.688580 -3.735160 -4.237410
|
|
-4.558570 -3.892650 -2.037170 -0.536700 -0.526660
|
|
-1.708710 -2.714090 -4.362190 -5.850030
|
|
|
|
!60
|
|
-6.188070 -5.565810 -4.821040 -4.008100 -2.948140
|
|
-2.431360 -1.337310 -1.002930 -0.877560 -1.453990
|
|
-2.495430 -3.374140 -3.796280 -4.666260 -4.993340
|
|
-3.687830 -2.962910 -1.119790 -1.094850 -2.067520
|
|
-2.683230 -4.000820 -4.878940 -5.456080
|
|
|
|
!75
|
|
-4.986080 -3.970600 -3.347950 -2.659400 -1.892510
|
|
-1.607440 -1.312730 -1.269930 -0.756620 -1.859410
|
|
-2.986660 -3.675410 -5.708500 -5.536170 -4.492140
|
|
-3.715530 -1.945510 -1.105500 -1.664160 -2.345360
|
|
-3.228630 -3.892550 -4.485310 -4.995210
|
|
|
|
!90
|
|
-3.879190 -2.939990 -2.420970 -1.794480 -1.141350
|
|
-1.020680 -1.065550 -0.971340 -1.139090 -1.898510
|
|
-2.864390 -4.359900 -5.446890 -4.981430 -4.181160
|
|
-2.808170 -0.971860 -1.452040 -1.975250 -2.406460
|
|
-3.040850 -3.611370 -3.902110 -3.713610
|
|
|
|
!105
|
|
-2.793280 -2.412680 -1.959970 -1.401500 -0.950190
|
|
-0.540540 -0.467320 -0.633810 -0.893140 -1.695490
|
|
-2.776760 -4.255190 -4.662850 -4.448210 -3.332800
|
|
-2.567680 -1.195390 -1.681850 -1.951490 -2.266680
|
|
-2.626630 -3.013710 -3.178150 -3.079570
|
|
|
|
!120
|
|
-2.330190 -1.914850 -1.601800 -1.068330 -0.661220
|
|
-0.297950 -0.173830 -0.158900 -0.553910 -1.455320
|
|
-2.394430 -3.215190 -3.975820 -3.783210 -3.014390
|
|
-0.975570 -1.358170 -1.289220 -1.435540 -1.705860
|
|
-1.970070 -2.364070 -2.596140 -2.593790
|
|
|
|
!135
|
|
-1.796120 -1.465530 -1.267450 -0.880610 -0.288370
|
|
-0.055650 0.100910 -0.207560 -0.758950 -1.718060
|
|
-2.220710 -2.435890 -4.372310 0.338010 -1.062570
|
|
-1.337360 -1.020630 -0.851590 -0.801350 -0.886880
|
|
-1.567160 -1.803720 -2.143020 -2.117750
|
|
|
|
!150
|
|
-1.263610 -0.710760 -0.794980 -0.563330 -0.339050
|
|
-0.092820 0.033160 0.000490 -0.628990 -1.664160
|
|
-2.225630 -2.949180 0.753400 -1.546500 -2.165440
|
|
-1.626260 -0.887080 -0.290670 -0.054220 -1.642540
|
|
-1.119780 -1.656770 -1.665900 -1.482430
|
|
|
|
!165
|
|
-0.684660 -0.477660 -0.348750 -0.462500 -0.271890
|
|
-0.000430 0.196710 0.180860 -0.410680 -1.810120
|
|
-2.675640 1.822690 -1.636020 -3.153350 -2.780320
|
|
-1.715700 -0.534910 0.258100 0.329180 -0.126160
|
|
-0.940260 -1.319240 -0.990850 -0.896700
|
|
|
|
! glycine before proline map: use glycine map
|
|
C NH1 CT2 C NH1 CT2 C N 24
|
|
|
|
!-180
|
|
-0.549160 -0.535500 -0.588110 -0.754620 -0.679290
|
|
-0.038150 0.298460 0.326040 -0.375610 -1.704360
|
|
-3.061280 -3.956460 -3.576280 -1.038930 2.012450
|
|
-1.714610 -0.377660 0.317310 0.294580 -0.042920
|
|
-0.676620 -0.744600 -0.586590 -0.554770
|
|
|
|
!-165
|
|
-0.709450 -0.896700 -0.990850 -1.319240 -0.940260
|
|
-0.126160 0.329180 0.258100 -0.534910 -1.715700
|
|
-2.780320 -3.153350 -1.636020 1.822690 -2.675640
|
|
-1.810120 -0.410680 0.180860 0.196710 -0.000430
|
|
-0.271890 -0.462500 -0.348750 -0.477660
|
|
|
|
!-150
|
|
-1.224850 -1.482430 -1.665900 -1.656770 -1.119780
|
|
-1.642540 -0.054220 -0.290670 -0.887080 -1.626260
|
|
-2.165440 -1.546500 0.753400 -2.949180 -2.225630
|
|
-1.664160 -0.628990 0.000490 0.033160 -0.092820
|
|
-0.339050 -0.563330 -0.794980 -0.710760
|
|
|
|
!-135
|
|
-1.787640 -2.117750 -2.143020 -1.803720 -1.567160
|
|
-0.886880 -0.801350 -0.851590 -1.020630 -1.337360
|
|
-1.062570 0.338010 -4.372310 -2.435890 -2.220710
|
|
-1.718060 -0.758950 -0.207560 0.100910 -0.055650
|
|
-0.288370 -0.880610 -1.267450 -1.465530
|
|
|
|
!-120
|
|
-2.348270 -2.593790 -2.596140 -2.364070 -1.970070
|
|
-1.705860 -1.435540 -1.289220 -1.358170 -0.975570
|
|
-3.514390 -4.283210 -3.975820 -3.215190 -2.394430
|
|
-1.455320 -0.553910 -0.158900 -0.173830 -0.297950
|
|
-0.661220 -1.068330 -1.601800 -1.914850
|
|
|
|
!-105
|
|
-2.788800 -3.079570 -3.178150 -3.013710 -2.626630
|
|
-2.266680 -1.951490 -1.681850 -1.195390 -2.567680
|
|
-3.632800 -4.748210 -4.662850 -4.255190 -2.776760
|
|
-1.695490 -0.893140 -0.633810 -0.467320 -0.540540
|
|
-0.950190 -1.401500 -1.959970 -2.412680
|
|
|
|
!-90
|
|
-3.857170 -3.713610 -3.902110 -3.611370 -3.040850
|
|
-2.406460 -1.975250 -1.452040 -0.971860 -2.808170
|
|
-4.181160 -4.981430 -5.446890 -4.359900 -2.864390
|
|
-1.898510 -1.139090 -0.971340 -1.065550 -1.020680
|
|
-1.141350 -1.794480 -2.420970 -2.939990
|
|
|
|
!-75
|
|
-4.987770 -4.995210 -4.485310 -3.892550 -3.228630
|
|
-2.345360 -1.664160 -1.105500 -1.945510 -3.715530
|
|
-4.492140 -5.536170 -5.708500 -3.675410 -2.986660
|
|
-1.859410 -0.756620 -1.269930 -1.312730 -1.607440
|
|
-1.892510 -2.659400 -3.347950 -3.970600
|
|
|
|
!-60
|
|
-6.183650 -5.456080 -4.878940 -4.000820 -2.683230
|
|
-2.067520 -1.094850 -1.119790 -2.962910 -3.687830
|
|
-4.993340 -4.666260 -3.796280 -3.374140 -2.495430
|
|
-1.453990 -0.877560 -1.002930 -1.337310 -2.431360
|
|
-2.948140 -4.008100 -4.821040 -5.565810
|
|
|
|
!-45
|
|
-6.755760 -5.850030 -4.362190 -2.714090 -1.708710
|
|
-0.526660 -0.536700 -2.037170 -3.892650 -4.558570
|
|
-4.237410 -3.735160 -3.688580 -3.009910 -2.112940
|
|
-1.455400 -0.925490 -1.121840 -1.561900 -2.751370
|
|
-4.094860 -5.207530 -6.128530 -6.613030
|
|
|
|
!-30
|
|
-5.716250 -4.434060 -2.788600 -0.974400 -0.729200
|
|
-0.904940 -1.833540 -3.017700 -3.313450 -3.336010
|
|
-3.181640 -3.594720 -1.231370 -0.603790 0.128810
|
|
-1.222610 -0.909150 -0.837700 -1.346820 -3.040880
|
|
-4.731110 -5.844860 -6.428460 -6.424880
|
|
|
|
!-15
|
|
-3.991110 -2.046000 0.082550 -2.676110 -2.828500
|
|
-2.596640 -2.843330 -3.011480 -2.312640 -2.405980
|
|
-3.086210 -1.164620 -1.231660 -0.871900 -0.348980
|
|
-1.735900 -0.914150 -0.484520 -1.818040 -3.602550
|
|
-5.330320 -5.992270 -5.588080 -5.408360
|
|
|
|
!0
|
|
-1.147060 -3.317730 -4.305100 -4.615200 -4.533780
|
|
-3.622950 -2.832800 -1.872810 -1.144300 -1.994070
|
|
-0.741980 -1.115010 -1.229250 -1.103680 -0.742430
|
|
-1.973970 -1.070020 -1.802220 -2.712770 -3.624130
|
|
-4.537100 -4.619970 -4.310890 -3.318290
|
|
|
|
!15
|
|
-3.997710 -5.408360 -5.588080 -5.992270 -5.330320
|
|
-3.602550 -1.818040 -0.484520 -0.914150 -1.735900
|
|
-0.348980 -0.871900 -1.231660 -1.164620 -3.086210
|
|
-2.405980 -2.312640 -3.011480 -2.843330 -2.596640
|
|
-2.828500 -2.676110 0.082550 -2.046000
|
|
|
|
!30
|
|
-5.710850 -6.424880 -6.428460 -5.844860 -4.731110
|
|
-3.040880 -1.346820 -0.837700 -0.909150 -1.222610
|
|
0.128810 -0.603790 -1.231370 -3.594720 -3.181640
|
|
-3.336010 -3.313450 -3.017700 -1.833540 -0.904940
|
|
-0.729200 -0.974400 -2.788600 -4.434060
|
|
|
|
!45
|
|
-6.754940 -6.613030 -6.128530 -5.207530 -4.094860
|
|
-2.751370 -1.561900 -1.121840 -0.925490 -1.455400
|
|
-2.112940 -3.009910 -3.688580 -3.735160 -4.237410
|
|
-4.558570 -3.892650 -2.037170 -0.536700 -0.526660
|
|
-1.708710 -2.714090 -4.362190 -5.850030
|
|
|
|
!60
|
|
-6.188070 -5.565810 -4.821040 -4.008100 -2.948140
|
|
-2.431360 -1.337310 -1.002930 -0.877560 -1.453990
|
|
-2.495430 -3.374140 -3.796280 -4.666260 -4.993340
|
|
-3.687830 -2.962910 -1.119790 -1.094850 -2.067520
|
|
-2.683230 -4.000820 -4.878940 -5.456080
|
|
|
|
!75
|
|
-4.986080 -3.970600 -3.347950 -2.659400 -1.892510
|
|
-1.607440 -1.312730 -1.269930 -0.756620 -1.859410
|
|
-2.986660 -3.675410 -5.708500 -5.536170 -4.492140
|
|
-3.715530 -1.945510 -1.105500 -1.664160 -2.345360
|
|
-3.228630 -3.892550 -4.485310 -4.995210
|
|
|
|
!90
|
|
-3.879190 -2.939990 -2.420970 -1.794480 -1.141350
|
|
-1.020680 -1.065550 -0.971340 -1.139090 -1.898510
|
|
-2.864390 -4.359900 -5.446890 -4.981430 -4.181160
|
|
-2.808170 -0.971860 -1.452040 -1.975250 -2.406460
|
|
-3.040850 -3.611370 -3.902110 -3.713610
|
|
|
|
!105
|
|
-2.793280 -2.412680 -1.959970 -1.401500 -0.950190
|
|
-0.540540 -0.467320 -0.633810 -0.893140 -1.695490
|
|
-2.776760 -4.255190 -4.662850 -4.448210 -3.332800
|
|
-2.567680 -1.195390 -1.681850 -1.951490 -2.266680
|
|
-2.626630 -3.013710 -3.178150 -3.079570
|
|
|
|
!120
|
|
-2.330190 -1.914850 -1.601800 -1.068330 -0.661220
|
|
-0.297950 -0.173830 -0.158900 -0.553910 -1.455320
|
|
-2.394430 -3.215190 -3.975820 -3.783210 -3.014390
|
|
-0.975570 -1.358170 -1.289220 -1.435540 -1.705860
|
|
-1.970070 -2.364070 -2.596140 -2.593790
|
|
|
|
!135
|
|
-1.796120 -1.465530 -1.267450 -0.880610 -0.288370
|
|
-0.055650 0.100910 -0.207560 -0.758950 -1.718060
|
|
-2.220710 -2.435890 -4.372310 0.338010 -1.062570
|
|
-1.337360 -1.020630 -0.851590 -0.801350 -0.886880
|
|
-1.567160 -1.803720 -2.143020 -2.117750
|
|
|
|
!150
|
|
-1.263610 -0.710760 -0.794980 -0.563330 -0.339050
|
|
-0.092820 0.033160 0.000490 -0.628990 -1.664160
|
|
-2.225630 -2.949180 0.753400 -1.546500 -2.165440
|
|
-1.626260 -0.887080 -0.290670 -0.054220 -1.642540
|
|
-1.119780 -1.656770 -1.665900 -1.482430
|
|
|
|
!165
|
|
-0.684660 -0.477660 -0.348750 -0.462500 -0.271890
|
|
-0.000430 0.196710 0.180860 -0.410680 -1.810120
|
|
-2.675640 1.822690 -1.636020 -3.153350 -2.780320
|
|
-1.715700 -0.534910 0.258100 0.329180 -0.126160
|
|
-0.940260 -1.319240 -0.990850 -0.896700
|
|
|
|
NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch -
|
|
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
|
|
!adm jr., 5/08/91, suggested cutoff scheme
|
|
!
|
|
!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
|
|
CM 0.000000 -0.110000 2.100000 ! ALLOW HEM
|
|
! Heme (6-liganded): CO ligand carbon (KK 05/13/91)
|
|
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
|
|
CPA 0.000000 -0.090000 1.800000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
CPB 0.000000 -0.090000 1.800000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
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
|
|
CPM 0.000000 -0.090000 1.800000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
CPT 0.000000 -0.090000 1.800000 0.000000 -0.090000 1.900000 ! ALLOW ARO
|
|
! benzene (JES)
|
|
CS 0.000000 -0.110000 2.200000 ! ALLOW SUL
|
|
! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
|
|
CST 0.000000 -0.058000 1.563000 !
|
|
! carbon dioxide, JES
|
|
CT1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI
|
|
! isobutane pure solvent properties, adm jr, 2/3/92
|
|
CT2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI
|
|
! propane pure solvent properties, adm jr, 2/3/92
|
|
CT3 0.000000 -0.080000 2.060000 0.000000 -0.010000 1.900000 ! ALLOW ALI
|
|
! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
|
|
CY 0.000000 -0.070000 1.992400 ! ALLOW ARO
|
|
! TRP, JWK 08/29/89
|
|
!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
|
|
CT 0.0 -0.0200 2.275 0.0 -0.01 1.9 ! from CT1x: needs work
|
|
CT1x 0.0 -0.0200 2.275 0.0 -0.01 1.9 ! alkane, 3/92: needs work
|
|
CT2x 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
|
|
CT3x 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
|
|
! 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
|
|
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
|
|
HT 0.000000 -0.046000 0.224500 ! ALLOW WAT
|
|
!TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete
|
|
!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
|
|
HA1 0.0 -0.022 1.3200 ! alkane, 3/92
|
|
HA2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98
|
|
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
|
|
NPH 0.000000 -0.200000 1.850000 ! ALLOW HEM
|
|
! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
|
|
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 ! ALLOW ARO
|
|
! trp, JWK
|
|
! 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)
|
|
OM 0.000000 -0.120000 1.700000 ! ALLOW HEM
|
|
! Heme (6-liganded): CO ligand oxygen (KK 05/13/91)
|
|
OS 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO
|
|
! adm jr. 9/17/90, avoid O* wildcard
|
|
OST 0.000000 -0.165000 1.692000 !
|
|
! carbon dioxide, JES
|
|
OT 0.000000 -0.152100 1.768200 ! ALLOW WAT
|
|
!TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete
|
|
! 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
|
|
! ions and miscellaneous types
|
|
SOD 0.0 -0.0469 1.36375 ! sodium
|
|
! D. Beglovd and B. Roux, dA=-100.8 kcal/mol
|
|
POT 0.0 -0.0870 1.76375 ! potassium
|
|
! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol
|
|
CLA 0.0 -0.150 2.27 ! chloride
|
|
! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol
|
|
CAL 0.0 -0.120 1.367 ! Calcium
|
|
! S. Marchand and B. Roux, dA = -384.8 kcal/mol
|
|
!CAL 0.000000 -0.120000 1.710000 ! Calcium (BP) in proteins prior
|
|
! to 2003; not recommended due to need for NBFIX terms
|
|
MG 0.0 -0.0150 1.18500 ! Magnesium
|
|
! B. Roux dA = -441.65
|
|
CES 0.0 -0.1900 2.100
|
|
! Cesium, so far untested.
|
|
ZN 0.000000 -0.250000 1.090000 ! ALLOW ION
|
|
! RHS March 18, 1990
|
|
FE 0.010000 0.000000 0.650000 ! ALLOW HEM
|
|
! Heme (6-liganded): Iron atom (KK 05/13/91)
|
|
HE 0.000000 -0.021270 1.4800 !
|
|
! helium, experimental pot. energy surface, adm jr., 12/95
|
|
NE 0.000000 -0.086000 1.5300
|
|
! neon, semiempirical pot. energy surface, adm jr., 12/95
|
|
CLAL 0.000000 -0.030000 1.908200 ! chlorine from Jorgensen/BOSS
|
|
! for choroacetaldehyde
|
|
DUM 0.000000 -0.000000 0.000000 !
|
|
! dummy atom
|
|
!pyridine series LJ parametes (see toppar_pyridines.str)
|
|
CAP 0.000000 -0.070000 1.992400 !
|
|
FA 0.000000 -0.12000 1.700000
|
|
! from 1,3-difluorobenzene pure solvent
|
|
CN 0.000000 -0.200000 1.750000 ! cyanopyridine
|
|
NC 0.000000 -0.600000 1.850000 ! cyanopyridine
|
|
OCA 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! 3acp
|
|
COA 0.000000 -0.110000 2.000000 ! 3acp
|
|
!fluorinated alkanes LJ parameters (see toppar_fluoro_alkanes.str)
|
|
CF1 0.000000 -0.060000 1.900000
|
|
CF2 0.000000 -0.042000 2.050000
|
|
CF3 0.000000 -0.020000 2.300000
|
|
HF1 0.000000 -0.028000 1.3200
|
|
HF2 0.000000 -0.030000 1.3000
|
|
F1 0.0 -0.135 1.63
|
|
F2 0.0 -0.105 1.63
|
|
F3 0.0 -0.097 1.60
|
|
!protein model compounds (see toppar_all22_prot_model.str)
|
|
C3 0.000000 -0.020000 2.275000 ! cyclopropane, JMW and CBP 4/04
|
|
!retinol model compounds
|
|
CC1A 0.0 -0.0680 2.0900 !
|
|
CC1B 0.0 -0.0680 2.0900 !
|
|
CC2 0.0 -0.0640 2.0800 !
|
|
NS1 0.000000 -0.200000 1.850000 !N for deprotonated Schiff's base
|
|
NS2 0.000000 -0.200000 1.850000 !N for protonated Schiff's base
|
|
|
|
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
|