*>>>> CHARMM36 All-Hydrogen Parameter File for Proteins <<<<<<<<<< *>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<< *>>>>>>>>>>>>>>>>>>>>>>>>>> Jan. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<< * All comments to the CHARMM web site: www.charmm.org * parameter set discussion forum * !updated 2016/1, modified alanine CMAP and acid-guanidinium NBFIX !references ! !Huang, J. et al. Manuscript in preparation: 2016 modification of !the additive all-atom C36 protein force field. ! !Robert B. Best, R.B., Xiao Zhu, X., Shim, J., Lopes, P. !Mittal, J., Feig, M. and MacKerell, A.D., Jr. Optimization of the !additive CHARMM all-atom protein force field targeting improved !sampling of the backbone phi, psi and sidechain chi1 and chi2 !dihedral angles. In preparation ! !MacKerell, A.D., Jr., Feig, M. and Brooks, III, C.L. "Improved !treatment of the protein backbone in empirical force fields," Journal !of the American Chemical Society, 126: 698-699, 2004 ! !MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.; !Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; !Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos, !C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III, !W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.; !Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom !empirical potential for molecular modeling and dynamics Studies of !proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616. ATOMS MASS -1 H 1.00800 ! polar H MASS -1 HC 1.00800 ! N-ter H MASS -1 HA 1.00800 ! nonpolar H MASS -1 HP 1.00800 ! aromatic H MASS -1 HB1 1.00800 ! backbone H MASS -1 HB2 1.00800 ! aliphatic backbone H, to CT2 MASS -1 HR1 1.00800 ! his he1, (+) his HG,HD2 MASS -1 HR2 1.00800 ! (+) his HE1 MASS -1 HR3 1.00800 ! neutral his HG, HD2 MASS -1 HS 1.00800 ! thiol hydrogen MASS -1 HE1 1.00800 ! for alkene; RHC=CR MASS -1 HE2 1.00800 ! for alkene; H2C=CR MASS -1 HA1 1.00800 ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str) MASS -1 HA2 1.00800 ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str) MASS -1 HA3 1.00800 ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str) MASS -1 C 12.01100 ! carbonyl C, peptide backbone MASS -1 CA 12.01100 ! aromatic C MASS -1 CT 12.01100 ! aliphatic sp3 C, new LJ params, no hydrogens, see retinol stream file for parameters MASS -1 CT1 12.01100 ! aliphatic sp3 C for CH MASS -1 CT2 12.01100 ! aliphatic sp3 C for CH2 MASS -1 CT2A 12.01100 ! from CT2 (GLU, HSP chi1/chi2 fitting) 05282010, zhu MASS -1 CT3 12.01100 ! aliphatic sp3 C for CH3 MASS -1 CPH1 12.01100 ! his CG and CD2 carbons MASS -1 CPH2 12.01100 ! his CE1 carbon MASS -1 CPT 12.01100 ! trp C between rings MASS -1 CY 12.01100 ! TRP C in pyrrole ring MASS -1 CP1 12.01100 ! tetrahedral C (proline CA) MASS -1 CP2 12.01100 ! tetrahedral C (proline CB/CG) MASS -1 CP3 12.01100 ! tetrahedral C (proline CD) MASS -1 CC 12.01100 ! carbonyl C, asn,asp,gln,glu,cter,ct2 MASS -1 CD 12.01100 ! carbonyl C, pres aspp,glup,ct1 MASS -1 CS 12.01100 ! thiolate carbon MASS -1 CE1 12.01100 ! for alkene; RHC=CR MASS -1 CE2 12.01100 ! for alkene; H2C=CR MASS -1 CAI 12.01100 ! aromatic C next to CPT in trp MASS -1 N 14.00700 ! proline N MASS -1 NR1 14.00700 ! neutral his protonated ring nitrogen MASS -1 NR2 14.00700 ! neutral his unprotonated ring nitrogen MASS -1 NR3 14.00700 ! charged his ring nitrogen MASS -1 NH1 14.00700 ! peptide nitrogen MASS -1 NH2 14.00700 ! amide nitrogen MASS -1 NH3 14.00700 ! ammonium nitrogen MASS -1 NC2 14.00700 ! guanidinium nitrogen MASS -1 NY 14.00700 ! TRP N in pyrrole ring MASS -1 NP 14.00700 ! Proline ring NH2+ (N-terminal) MASS -1 O 15.99900 ! carbonyl oxygen MASS -1 OB 15.99900 ! carbonyl oxygen in acetic acid MASS -1 OC 15.99900 ! carboxylate oxygen MASS -1 OH1 15.99900 ! hydroxyl oxygen MASS -1 OS 15.99940 ! ester oxygen MASS -1 S 32.06000 ! sulphur MASS -1 SM 32.06000 ! sulfur C-S-S-C type MASS -1 SS 32.06000 ! thiolate sulfur BONDS ! !V(bond) = Kb(b - b0)**2 ! !Kb: kcal/mole/A**2 !b0: A ! !atom type Kb b0 ! NH2 CT1 240.000 1.4550 ! From LSN NH2-CT2 ! !Indole/Tryptophan CA CAI 305.000 1.3750 ! from CA CA CAI CAI 305.000 1.3750 ! atm, methylindole, fit CCDSS CPT CA 300.000 1.3600 ! atm, methylindole, fit CCDSS CPT CAI 300.000 1.3600 ! atm, methylindole, fit CCDSS CPT CPT 360.000 1.3850 ! atm, methylindole, fit CCDSS CY CA 350.000 1.3650 ! trj, adm jr., 5/08/91, indole CCDB structure search CY CAI 350.000 1.3650 ! from CY CA CY CPT 350.000 1.4300 ! atm, methylindole, fit CDS data CY CT3 375.000 1.4920 ! atm, methylindole, fit CDS data CY CT2 375.000 1.4920 ! atm, methylindole, fit CDS data HP CAI 340.000 1.0800 ! from HP CA HP CY 350.000 1.0800 ! trp, adm jr., 12/30/91 NY CA 270.000 1.3700 ! trp, adm jr., 12/30/91 NY CPT 270.000 1.3700 ! atm, methylindole, from CCDS 1/17/04 NY H 537.500 0.9760 ! atm, methylindole, 1/17/04 CA CA 305.000 1.3750 ! ALLOW ARO ! benzene, JES 8/25/89 CE1 CE1 440.000 1.3400 ! ! for butene; from propene, yin/adm jr., 12/95 CE1 CE2 500.000 1.3420 ! ! for propene, yin/adm jr., 12/95 CE1 CT2 365.000 1.5020 ! ! for butene; from propene, yin/adm jr., 12/95 CE1 CT3 383.000 1.5040 ! ! for butene, yin/adm jr., 12/95 CE2 CE2 510.000 1.3300 ! ! for ethene, yin/adm jr., 12/95 CP1 C 250.000 1.4900 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP1 CC 250.000 1.4900 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP1 CD 200.000 1.4900 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP1 222.500 1.5270 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP2 222.500 1.5370 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 CP2 222.500 1.5370 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CPH1 CPH1 410.000 1.3600 ! ALLOW ARO ! histidine, adm jr., 6/27/90 CT1 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) CT1 CC 200.000 1.5220 ! ALLOW POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters CT1 CD 200.000 1.5220 ! ALLOW POL ! adm jr. 5/02/91, acetic acid pure solvent CT1 CT1 222.500 1.5000 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT2 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) CT2 CA 230.000 1.4900 ! ALLOW ALI ARO ! phe,tyr, JES 8/25/89 CT2 CC 200.000 1.5220 ! ALLOW POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters CT2 CD 200.000 1.5220 ! ALLOW POL ! adm jr. 5/02/91, acetic acid pure solvent CT2 CPH1 229.630 1.5000 ! ALLOW ARO ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals CT2 CT1 222.500 1.5380 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT2 CT2 222.500 1.5300 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT3 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) CT3 CA 230.000 1.4900 ! ALLOW ALI ARO ! toluene, adm jr. 3/7/92 CT3 CC 200.000 1.5220 ! ALLOW POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters CT3 CD 200.000 1.5220 ! ALLOW POL ! adm jr. 5/02/91, acetic acid pure solvent CT3 CPH1 229.630 1.5000 ! ALLOW ARO ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals CT3 CS 190.000 1.5310 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 CT3 CT1 222.500 1.5380 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT3 CT2 222.500 1.5280 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT3 CT3 222.500 1.5300 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 H CD 330.000 1.1100 ! ALLOW PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent HA1 CC 317.130 1.1000 ! ALLOW POL ! adm jr., 5/13/91, formamide geometry and vibrations HA2 CP2 309.000 1.1110 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA2 CP3 309.000 1.1110 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA2 CS 300.000 1.1110 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 HA3 CS 300.000 1.1110 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 HA1 CT1 309.000 1.1110 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA2 CT2 309.000 1.1110 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA3 CT3 322.000 1.1110 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 !HA CY 330.000 1.0800 ! ALLOW ARO ! JWK 05/14/91 new r0 from indole HE1 CE1 360.500 1.1000 ! ! for propene, yin/adm jr., 12/95 HE2 CE2 365.000 1.1000 ! ! for ethene, yin/adm jr., 12/95 HB1 CP1 330.000 1.0800 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB1 CT1 330.000 1.0800 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HB2 CT2 330.000 1.0800 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) !HB3 CT3 330.000 1.0800 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HP CA 340.000 1.0800 ! ALLOW ARO ! phe,tyr JES 8/25/89 HR1 CPH1 375.000 1.0830 ! ALLOW ARO ! his, adm jr., 6/27/90 HR1 CPH2 340.000 1.0900 ! ALLOW ARO ! his, adm jr., 6/28/29 HR2 CPH2 333.000 1.0700 ! ALLOW ARO ! his, adm jr., 6/27/90 HR3 CPH1 365.000 1.0830 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params N C 260.000 1.3000 ! ALLOW PEP POL ARO PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N CP1 320.000 1.4340 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N CP3 320.000 1.4550 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NC2 C 450.000 1.3650 ! ALLOW PEP POL ARO ! mp2/6-311g** mgua vib. data, adm jr., 1/04 NC2 CT2 390.000 1.4900 ! ALLOW ALI POL ! mp2/6-311g** mgua vib. data, adm jr., 1/04 NC2 CT3 390.000 1.4900 ! ALLOW ALI POL ! mp2/6-311g** mgua vib. data, adm jr., 1/04 NC2 HC 455.000 1.0000 ! ALLOW POL ! 405.0->455.0 GUANIDINIUM (KK) NH1 C 370.000 1.3450 ! ALLOW PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) NH1 CT1 320.000 1.4300 ! ALLOW ALI PEP POL ARO ! NMA Gas & Liquid Phase IR Spectra (LK) NH1 CT2 320.000 1.4300 ! ALLOW ALI PEP POL ARO ! NMA Gas & Liquid Phase IR Spectra (LK) NH1 CT3 320.000 1.4300 ! ALLOW ALI PEP POL ARO ! NMA Gas & Liquid Phase IR Spectra (LK) NH1 H 440.000 0.9970 ! ALLOW PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) NH1 HC 405.000 0.9800 ! ALLOW PEP POL ARO ! (DS) NH2 CC 430.000 1.3600 ! ALLOW PEP POL ARO ! adm jr. 4/10/91, acetamide NH2 CT2 240.000 1.4550 ! from NH2 CT3, neutral glycine, adm jr. NH2 CT3 240.000 1.4550 ! ALLOW POL ! methylamine geom/freq, adm jr., 6/2/92 NH2 H 480.000 1.0000 ! ALLOW POL ! adm jr. 8/13/90 acetamide geometry and vibrations NH2 HC 460.000 1.0000 ! ALLOW POL ! methylamine geom/freq, adm jr., 6/2/92 NH3 CT1 200.000 1.4800 ! ALLOW ALI POL ! new stretch and bend; methylammonium (KK 03/10/92) NH3 CT2 200.000 1.4800 ! ALLOW ALI POL ! new stretch and bend; methylammonium (KK 03/10/92) NH3 CT3 200.000 1.4800 ! ALLOW ALI POL ! new stretch and bend; methylammonium (KK 03/10/92) NH3 HC 403.000 1.0400 ! ALLOW POL ! new stretch and bend; methylammonium (KK 03/10/92) NP CP1 320.000 1.4850 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NP CP3 320.000 1.5020 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NP HC 460.000 1.0060 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NR1 CPH1 400.000 1.3800 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR1 CPH2 400.000 1.3600 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR1 H 466.000 1.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR2 CPH1 400.000 1.3800 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR2 CPH2 400.000 1.3200 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR3 CPH1 380.000 1.3700 ! ALLOW ARO ! his, adm jr., 6/28/90 NR3 CPH2 380.000 1.3200 ! ALLOW ARO ! his, adm jr., 6/27/90 NR3 H 453.000 1.0000 ! ALLOW ARO ! his, adm jr., 6/27/90 O C 620.000 1.2300 ! ALLOW PEP POL ARO ! Peptide geometry, condensed phase (LK) O CC 650.000 1.2300 ! ALLOW PEP POL ARO ! adm jr. 4/10/91, acetamide OB CC 750.000 1.2200 ! ALLOW PEP POL ARO ! adm jr., 10/17/90, acetic acid vibrations and geom. OB CD 750.000 1.2200 ! ALLOW PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent OC CA 525.000 1.2600 ! ALLOW PEP POL ARO ION ! adm jr. 8/27/91, phenoxide OC CC 525.000 1.2600 ! ALLOW PEP POL ARO ION ! adm jr. 7/23/91, acetic acid OC CT2 450.000 1.3300 ! ALLOW ALC ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 OC CT3 450.000 1.3300 ! ALLOW ALC ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 OH1 CA 334.300 1.4110 ! ALLOW ARO ALC ! MeOH, EMB 10/10/89, OH1 CD 230.000 1.4000 ! ALLOW PEP POL ARO ALC ! adm jr. 5/02/91, acetic acid pure solvent OH1 CT1 428.000 1.4200 ! ALLOW ALI ALC ARO ! methanol vib fit EMB 11/21/89 OH1 CT2 428.000 1.4200 ! ALLOW ALI ALC ARO ! methanol vib fit EMB 11/21/89 OH1 CT3 428.000 1.4200 ! ALLOW ALI ALC ARO ! methanol vib fit EMB 11/21/89 OH1 H 545.000 0.9600 ! ALLOW ALC ARO ! EMB 11/21/89 methanol vib fit OS CD 150.000 1.3340 ! ALLOW POL PEP ! adm jr. 5/02/91, acetic acid pure solvent OS CT3 340.000 1.4300 ! ALLOW POL PEP ! adm jr., 4/05/91, for PRES CT1 from methylacetate S CT2 198.000 1.8180 ! ALLOW ALI SUL ION ! fitted to C-S s 9/26/92 (FL) S CT3 240.000 1.8160 ! ALLOW ALI SUL ION ! fitted to C-S s 9/26/92 (FL) S HS 275.000 1.3250 ! ALLOW SUL ION ! methanethiol pure solvent, adm jr., 6/22/92 SM CT2 214.000 1.8160 ! ALLOW SUL ION ! improved CSSC surface in DMDS 5/15/92 (FL) SM CT3 214.000 1.8160 ! ALLOW SUL ION ! improved CSSC surface in DMDS 5/15/92 (FL) SM SM 173.000 2.0290 ! ALLOW SUL ION ! improved CSSC surface in DMDS 5/15/92 (FL) SS CS 205.000 1.8360 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 HR1 CD 330.000 1.1100 ! acetaldehyde, benzaldehyde, 3ALP O CD 720.000 1.2050 ! acetaldehyde, benzaldehyde, 3ALP. from stream/toppar_all27_na_bkb_modifications.str CT2A CT1 222.500 1.5380 ! from CT2 CT1, Zhu CT2 CT2A 222.500 1.5300 ! from CT2 CT2, Zhu CT2A HA2 309.000 1.1110 ! from HA2 CT2, Zhu CT2A CPH1 229.630 1.5000 ! from CT2 CPH1, Zhu !ASP, CT2->CT2A CT2A CC 200.000 1.5220 ! from CT2 CC, jshim ! RESI CYSM and PRES CYSD CT1 CS 190.000 1.5380 ! from CT3 CS but lengthened; compare CT3 CT2 with CT2 CT1; kevo ANGLES ! !V(angle) = Ktheta(Theta - Theta0)**2 ! !V(Urey-Bradley) = Kub(S - S0)**2 ! !Ktheta: kcal/mole/rad**2 !Theta0: degrees !Kub: kcal/mole/A**2 (Urey-Bradley) !S0: A ! !atom types Ktheta Theta0 Kub S0 ! H NH2 CT1 50.000 111.00 ! From LSN HC-NH2-CT2 H NH2 CT2 50.000 111.00 ! From LSN HC-NH2-CT2, Neutral Gly Nterminus NH2 CT1 CT1 67.700 110.00 ! From LSN NH2-CT2-CT2 NH2 CT1 CT2 67.700 110.00 ! From LSN NH2-CT2-CT2 NH2 CT1 CT3 67.700 110.00 ! From LSN NH2-CT2-CT2 CT1 CD OH1 55.000 110.50 ! From ASPP CT2-CD-OH1 CT3 CT1 CD 52.000 108.00 ! Ala cter NH2 CT1 HB1 38.000 109.50 50.00 2.1400 ! From LSN NH2-CT2-HA NH2 CT1 C 50.000 107.00 ! From ALA Dipep. NH1-CT2-C NH2 CT2 C 50.000 107.00 ! From ALA Dipep. NH1-CT2-C, Neutral Gly Nterminus ! !Indole/Tryptophan CAI CAI CA 40.000 120.00 35.00 2.41620 ! from CA CA CA CAI CA CA 40.000 120.00 35.00 2.41620 ! from CA CA CA CPT CA CA 50.000 113.20 ! atm, methylindole, 1/17/04 CPT CPT CA 50.000 110.00 ! atm, methylindole, 1/17/04 CPT CAI CA 50.000 113.20 ! atm, methylindole, 1/17/04 CPT CPT CAI 50.000 110.00 ! atm, methylindole, 1/17/04 CPT CY CA 85.000 106.40 25.00 2.26100 ! atm, methylindole, 1/17/04 CPT NY CA 85.000 112.00 ! atm, methylindole, 1/17/04 CT2 CY CA 30.000 127.00 ! atm, methylindole, CT3 CY CA CT2 CY CPT 30.000 126.70 ! atm, methylindole, 1/17/04 CT3 CY CA 30.000 127.00 ! atm, methylindole, CT3 CY CA CT3 CY CPT 30.000 126.70 ! atm, methylindole, 1/17/04 CY CPT CA 130.000 133.50 ! atm, methylindole, 1/17/04 CY CPT CAI 130.000 133.50 ! atm, methylindole, 1/17/04 CY CPT CPT 85.000 108.00 ! atm, methylindole, 1/17/04 CY CT2 CT1 58.350 114.00 ! from TRP crystal, JWK CY CT2 CT3 58.350 114.00 ! from TRP crystal, JWK H NY CA 28.000 126.00 ! trp, adm jr., 12/30/91 H NY CAI 28.000 126.00 ! trp, adm jr., 12/30/91 H NY CPT 28.000 126.00 ! trp, adm jr., 12/30/91 HA2 CT2 CY 55.000 109.50 ! atm, methylindole, 1/17/04 HA3 CT3 CY 55.000 109.50 ! atm, methylindole, 1/17/04 HP CA CAI 30.000 120.00 22.00 2.15250 ! from HP CA CA HP CAI CA 30.000 120.00 22.00 2.15250 ! from HP CA CA HP CA CPT 30.000 122.00 22.00 2.14600 ! trp, adm jr., 12/30/91 HP CAI CPT 30.000 122.00 22.00 2.14600 ! from HP CA CPT HP CA CY 32.000 125.00 25.00 2.17300 ! JWK 05/14/91 new theta0 and r0UB from indole HP CY CA 32.000 126.40 25.00 2.18600 ! trp, adm jr., 12/30/91 HP CY CPT 32.000 126.40 25.00 2.25500 ! JWK 05/14/91 new theta0 and r0UB from indole NY CA CY 85.000 110.50 25.00 2.24000 ! trp, adm jr., 12/30/91 NY CA HP 32.000 125.00 25.00 2.17700 ! JWK 05/14/91 new theta0 and r0UB from indole NY CPT CA 130.000 129.50 ! atm, methylindole, 1/17/04 NY CPT CAI 130.000 129.50 ! atm, methylindole, 1/17/04 NY CPT CPT 95.000 107.40 ! atm, methylindole, 1/17/04 CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO ! JES 8/25/89 CE1 CE1 CT2 48.00 123.50 ! ! for 2-butene, yin/adm jr., 12/95 CE1 CE1 CT3 48.00 123.50 ! ! for 2-butene, yin/adm jr., 12/95 CE1 CT2 CT3 32.00 112.20 ! ! for 1-butene; from propene, yin/adm jr., 12/95 CE2 CE1 CT2 48.00 126.00 ! ! for 1-butene; from propene, yin/adm jr., 12/95 CE2 CE1 CT3 47.00 125.20 ! ! for propene, yin/adm jr., 12/95 CP1 N C 60.000 117.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP1 C 52.000 112.3000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP1 CC 52.000 112.3000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP1 CD 50.000 112.3000 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP2 CP1 70.000 108.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 CP2 CP2 70.000 108.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 N C 60.000 117.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 N CP1 100.000 114.2000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 NP CP1 100.000 111.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CPH2 NR1 CPH1 130.000 107.5000 ! ALLOW ARO ! his, adm jr., 6/27/90 CPH2 NR2 CPH1 130.000 104.0000 ! ALLOW ARO ! his, adm jr., 6/27/90 CPH2 NR3 CPH1 145.000 108.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 CT1 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) CT1 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters CT1 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 6/27/2012, for Thr with CT1 patch CT1 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT1 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO ! PARALLH19 (JES) CT1 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters CT1 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent CT1 CT2 CPH1 58.350 113.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted CT1 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) CT1 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) CT2 CA CA 45.800 122.3000 ! ALLOW ALI ARO ! PARALLH19 (JES) CT2 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS CT2 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) CT2 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters CT2A CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters CT2 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent CT2 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT2 CT2 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! from CT2 CT1 C, for lactams, adm jr. CT2 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters CT3 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters CT2 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent CT2A CT2 CD 52.000 108.0000 ! for GLUP, ZHU CT2 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) CT2 CT2 CT2 58.350 113.60 11.16 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT2 CT3 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) CT2 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO ! 107.5->120.0 to make planar Arg (KK) CT2 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) CT2 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP ! adm jr. 5/02/91, acetic acid pure solvent CT3 CA CA 45.800 122.3000 ! ALLOW ALI ARO ! toluene, adm jr., 3/7/92 CT3 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS CT3 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) CT3 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/09/92, for ALA cter CT3 CT1 CT1 53.350 108.50 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT3 CT1 CT2 53.350 114.00 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT3 CT1 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT3 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO ! ethylbenzene, adm jr., 3/7/92 CT3 CT2 CPH1 58.350 113.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted CT3 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) CT3 CT2 CT2 58.000 115.00 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT3 CT2 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CT3 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO ! methylguanidinium, adm jr., 3/26/92 CT3 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) CT3 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP ! adm jr. 5/02/91, acetic acid pure solvent CT3 S CT2 34.000 95.0000 ! ALLOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) H NH1 C 34.000 123.0000 ! ALLOW PEP POL ARO ! NMA Vib Modes (LK) H NH1 CT1 35.000 117.0000 ! ALLOW PEP POL ARO ALI ! NMA Vibrational Modes (LK) H NH1 CT2 35.000 117.0000 ! ALLOW PEP POL ARO ALI ! NMA Vibrational Modes (LK) H NH1 CT3 35.000 117.0000 ! ALLOW PEP POL ARO ALI ! NMA Vibrational Modes (LK) H NH2 CC 50.000 120.0000 ! ALLOW POL PEP ARO ! his, adm jr. 8/13/90 acetamide geometry and vibrations H NH2 H 23.000 120.0000 ! ALLOW POL ! adm jr. 8/13/90 acetamide geometry and vibrations H NR1 CPH1 30.000 125.50 20.00 2.15000 ! ALLOW ARO ! his, adm jr., 6/27/90 H NR1 CPH2 30.000 127.00 20.00 2.14000 ! ALLOW ARO ! his, adm jr., 6/27/90 H NR3 CPH1 25.000 126.00 15.00 2.13000 ! ALLOW ARO ! his, adm jr., 6/27/90 H NR3 CPH2 25.000 126.00 15.00 2.09000 ! ALLOW ARO ! his, adm jr., 6/27/90 H OH1 CA 65.000 108.0000 ! ALLOW ALC ARO ! JES 8/25/89 phenol H OH1 CD 55.000 115.0000 ! ALLOW ALC ARO PEP POL ! adm jr. 5/02/91, acetic acid pure solvent H OH1 CT1 57.500 106.0000 ! ALLOW ALC ARO ALI ! methanol vib fit EMB 11/21/89 H OH1 CT2 57.500 106.0000 ! ALLOW ALC ARO ALI ! methanol vib fit EMB 11/21/89 H OH1 CT3 57.500 106.0000 ! ALLOW ALC ARO ALI ! methanol vib fit EMB 11/21/89 HA2 CP2 CP1 33.430 110.10 22.53 2.17900 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA2 CP2 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA2 CP2 CP3 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA2 CP2 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA2 CP3 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA2 CP3 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA2 CS CT3 34.600 110.10 22.53 2.17900 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 HA2 CS HA2 35.500 108.40 14.00 1.77500 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 HA3 CS HA3 35.500 108.40 14.00 1.77500 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 HA1 CT1 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 HA1 CT1 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent HA1 CT1 CT1 34.500 110.10 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA1 CT1 CT2 34.500 110.10 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA1 CT1 CT3 34.500 110.10 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA1 CT1 HA1 35.500 109.00 5.40 1.80200 ! TEST for test cpd ! based on HA CT2 HA HA2 CT2 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 HA2 CT2 CA 49.300 107.5000 ! ALLOW ALI ARO ! PARALLH19 (JES) HA2 CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters HA2 CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent HA2 CT2 CE1 45.00 111.50 ! ! for 1-butene; from propene, yin/adm jr., 12/95 HA2 CT2 CPH1 33.430 109.5000 ! ALLOW ARO ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED HA2 CT2 CT1 26.500 110.10 22.53 2.17900 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) HA2 CT2 CT2 26.500 110.10 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA2 CT2 CT3 34.600 110.10 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA2 CT2 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA3 CT3 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 HA3 CT3 CA 49.300 107.5000 ! ALLOW ALI ARO ! toluene, adm jr. 3/7/92 HA3 CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters HA3 CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent HA3 CT3 CE1 42.00 111.50 ! ! for 2-butene, yin/adm jr., 12/95 HA3 CT3 CPH1 33.430 109.5000 ! ALLOW ARO ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED HA3 CT3 CS 34.600 110.10 22.53 2.17900 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 HA3 CT3 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) HA3 CT3 CT2 34.600 110.10 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA3 CT3 CT3 37.500 110.10 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA3 CT3 HA3 35.500 108.40 5.40 1.80200 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HE1 CE1 CE1 52.00 119.50 ! ! for 2-butene, yin/adm jr., 12/95 HE1 CE1 CE2 42.00 118.00 ! ! for propene, yin/adm jr., 12/95 HE1 CE1 CT2 40.00 116.00 ! ! for 1-butene; from propene, yin/adm jr., 12/95 HE1 CE1 CT3 22.00 117.00 ! ! for propene, yin/adm jr., 12/95 HE2 CE2 CE1 45.00 120.50 ! ! for propene, yin/adm jr., 12/95 HE2 CE2 CE2 55.50 120.50 ! ! for ethene, yin/adm jr., 12/95 HE2 CE2 HE2 19.00 119.00 ! ! for propene, yin/adm jr., 12/95 HB1 CP1 C 50.000 112.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB1 CP1 CC 50.000 112.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB1 CP1 CD 50.000 112.0000 ! ALLOW PEP POL PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB1 CP1 CP2 35.000 118.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB1 CT1 C 50.000 109.5000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HB1 CT1 CC 50.000 109.5000 ! ALLOW PEP POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters HB1 CT1 CD 50.000 109.5000 ! ALLOW PEP POL ! adm jr. 5/02/91, acetic acid pure solvent HB1 CT1 CT1 35.000 111.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HB1 CT1 CT2 35.000 111.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HB1 CT1 CT3 35.000 111.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HB2 CT2 C 50.000 109.5000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HB2 CT2 CC 50.000 109.5000 ! ALLOW PEP POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters HB2 CT2 CD 50.000 109.5000 ! ALLOW PEP POL ! adm jr. 5/02/91, acetic acid pure solvent HB2 CT2 HB2 36.000 115.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HC NC2 C 49.000 120.0000 ! ALLOW POL PEP ARO ! 35.3->49.0 GUANIDINIUM (KK) HC NC2 CT2 40.400 120.0000 ! ALLOW POL ALI ! 107.5->120.0 to make planar Arg (KK) HC NC2 CT3 40.400 120.0000 ! ALLOW POL ALI ! methylguanidinium, adm jr., 3/26/92 HC NC2 HC 25.000 120.0000 ! ALLOW POL ! 40.0->25.0 GUANIDINIUM (KK) HC NH2 CT2 50.000 111.0000 ! ALLOW POL ! from HC NH2 CT3, neutral glycine, adm jr. HC NH2 CT3 50.000 111.0000 ! ALLOW POL ! methylamine geom/freq, adm jr., 6/2/92 HC NH2 HC 39.000 106.5000 ! ALLOW POL ! 40.0->25.0 GUANIDINIUM (KK) HC NH3 CT1 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI ! new stretch and bend; methylammonium (KK 03/10/92) HC NH3 CT2 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI ! new stretch and bend; methylammonium (KK 03/10/92) HC NH3 CT3 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI ! new stretch and bend; methylammonium (KK 03/10/92) HC NH3 HC 44.000 109.5000 ! ALLOW POL ! new stretch and bend; methylammonium (KK 03/10/92) HC NP CP1 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HC NP CP3 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HC NP HC 51.000 107.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HP CA CA 30.000 120.00 22.00 2.15250 ! ALLOW ARO ! JES 8/25/89 benzene HR1 CPH1 CPH1 22.000 130.00 15.00 2.21500 ! ALLOW ARO ! adm jr., 6/27/90, his HR3 CPH1 CPH1 25.000 130.00 20.00 2.20000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HS S CT2 38.800 95.0000 ! ALLOW SUL ION ALI ! methanethiol pure solvent, adm jr., 6/22/92 HS S CT3 43.000 95.0000 ! ALLOW SUL ION ALI ! methanethiol pure solvent, adm jr., 6/22/92 N C CP1 20.000 112.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CT1 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CT2 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CT3 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N CP1 C 50.000 108.2000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N CP1 CC 50.000 108.2000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N CP1 CD 50.000 108.2000 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N CP1 CP2 70.000 110.8000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N CP1 HB1 48.000 112.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N CP3 CP2 70.000 110.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N CP3 HA2 48.000 108.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NC2 C NC2 40.000 120.00 70.00 2.31 ! mp2/6-311g** mgua vib data, adm jr., 1/04 ! N-N distances: 2.29001, 2.31146, 2.33240 NC2 CT2 CT2 67.700 107.5000 ! ALLOW ALI POL ! arg, (DS) NC2 CT2 HA2 56.500 107.5000 ! ALLOW ALI POL ! mp2/6-311g** mgua vib data, adm jr., 1/04 NC2 CT3 HA3 56.5000 107.5000 ! ALLOW ALI POL ! mp2/6-311g** mgua vib data, adm jr., 1/04 NH1 C CP1 80.000 116.5000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH1 C CT1 80.000 116.5000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) NH1 C CT2 80.000 116.5000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) NH1 C CT3 80.000 116.5000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) NH1 CT1 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! Alanine Dipeptide ab initio calc's (LK) NH1 CT1 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 4/05/91, for asn,asp,gln,glu and cters NH1 CT1 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 5/02/91, acetic acid pure solvent NH1 CT1 CT1 70.000 113.5000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) NH1 CT1 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) NH1 CT1 CT3 70.000 113.5000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) NH1 CT1 HB1 48.000 108.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) NH1 CT2 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! Alanine Dipeptide ab initio calc's (LK) NH1 CT2 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 5/20/92, for asn,asp,gln,glu and cters NH1 CT2 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 5/02/91, acetic acid pure solvent NH1 CT2 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO ! from NH1 CT1 CT2, for lactams, adm jr. NH1 CT2 HA2 51.500 109.5000 ! ALLOW ALI PEP POL ARO ! from NH1 CT3 HA, for lactams, adm jr. NH1 CT2 HB2 48.000 108.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) NH1 CT3 HA3 51.500 109.5000 ! ALLOW ALI PEP POL ARO ! NMA crystal (JCS) NH2 CC CP1 80.000 112.5000 ! ALLOW ALI PEP POL ARO PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH2 CC CT1 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO ! adm jr. 8/13/90 acetamide geometry and vibrations NH2 CC CT2 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO ! adm jr. 8/13/90 acetamide geometry and vibrations NH2 CC CT3 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO ! adm jr. 8/13/90 acetamide geometry and vibrations NH2 CC HA1 44.000 111.00 50.00 1.98000 ! ALLOW POL ! adm jr., 5/13/91, formamide geometry and vibrations NH2 CT2 HB2 38.000 109.50 50.00 2.14000 !from NH2 CT3 HA, neutral glycine, adm jr. NH2 CT2 CD 52.000 108.0000 !from CT2 CT2 CD, neutral glycine, adm jr. NH2 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL !from NH3 CT2 CT2, neutral lysine NH2 CT2 HA2 38.000 109.50 50.00 2.14000 !from NH2 CT3 HA, neutral lysine NH2 CT3 HA3 38.000 109.50 50.00 2.14000 ! ALLOW POL ! methylamine geom/freq, adm jr., 6/2/92 NH3 CT1 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI ! new aliphatics, adm jr., 2/3/92 NH3 CT1 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 4/05/91, for asn,asp,gln,glu and cters NH3 CT1 CT1 67.700 110.0000 ! ALLOW ALI POL ! new aliphatics, adm jr., 2/3/92 NH3 CT1 CT2 67.700 110.0000 ! ALLOW ALI POL ! new aliphatics, adm jr., 2/3/92 NH3 CT1 CT3 67.700 110.0000 ! ALLOW ALI POL ! new aliphatics, adm jr., 2/3/92 NH3 CT1 HB1 51.500 107.5000 ! ALLOW ALI POL PEP ! new aliphatics, adm jr., 2/3/92 NH3 CT2 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI ! alanine (JCS) NH3 CT2 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 4/05/91, for asn,asp,gln,glu and cters NH3 CT2 CD 43.700 110.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 5/02/91, acetic acid pure solvent NH3 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL ! methylammonium NH3 CT2 CT3 67.700 110.0000 ! ALLOW ALI POL ! ethylammonium NH3 CT2 HA2 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL ! new stretch and bend; methylammonium (KK 03/10/92) NH3 CT2 HB2 51.500 107.5000 ! ALLOW ALI POL PEP ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK) NH3 CT3 HA3 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL ! new stretch and bend; methylammonium (KK 03/10/92) NP CP1 C 50.000 106.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NP CP1 CC 50.000 106.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NP CP1 CD 50.000 106.0000 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NP CP1 CP2 70.000 108.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NP CP1 HB1 51.500 107.5000 ! ALLOW ALI POL PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NP CP3 CP2 70.000 108.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NP CP3 HA2 51.500 109.1500 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NR1 CPH1 CPH1 130.000 106.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR1 CPH1 CT2 45.800 124.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC FROM CA CT2CT NR1 CPH1 CT3 45.800 124.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC FROM CA CT2CT NR1 CPH1 HR3 25.000 124.00 20.00 2.14000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params NR1 CPH2 HR1 25.000 122.50 20.00 2.14000 ! ALLOW ARO ! his, adm jr., 6/27/90 NR2 CPH1 CPH1 130.000 110.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR2 CPH1 CT2 45.800 120.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC FROM CA CT2CT NR2 CPH1 HR3 25.000 120.00 20.00 2.14000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params NR2 CPH2 HR1 25.000 125.00 20.00 2.12000 ! ALLOW ARO ! his, adm jr., 6/27/90 NR2 CPH2 NR1 130.000 112.5000 ! ALLOW ARO ! his, adm jr., 6/27/90 NR3 CPH1 CPH1 145.000 108.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR3 CPH1 CT2 45.800 122.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC FROM CA CT2CT NR3 CPH1 HR1 22.000 122.00 15.00 2.18000 ! ALLOW ARO ! his, adm jr., 6/27/90 NR3 CPH2 HR2 32.000 126.00 25.00 2.14000 ! ALLOW ARO ! his, adm jr., 6/27/90 NR3 CPH2 NR3 145.000 108.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 O C CP1 80.000 118.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C CT1 80.000 121.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) O C CT2 80.000 121.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) O C CT3 80.000 121.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) O C H 50.000 121.7000 ! ALLOW PEP POL ARO ! acetaldehyde (JCS) O C N 80.000 122.5000 ! ALLOW PRO PEP POL ARO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C NH1 80.000 122.5000 ! ALLOW PEP POL ARO ! NMA Vib Modes (LK) O CC CP1 80.000 118.0000 ! ALLOW ALI PEP POL ARO PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O CC CT1 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/10/91, acetamide update O CC CT2 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/10/91, acetamide update O CC CT3 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/10/91, acetamide update O CC HA1 44.000 122.0000 ! ALLOW POL ! adm jr., 5/13/91, formamide geometry and vibrations O CC NH2 75.000 122.50 50.00 2.37000 ! ALLOW POL PEP ARO ! adm jr. 4/10/91, acetamide update OB CD CP1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 OB CD CT1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent OB CD CT2 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent OB CD CT3 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent OC CA CA 40.000 120.0000 ! ALLOW POL ARO ! adm jr. 8/27/91, phenoxide OC CC CP1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 OC CC CT1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION ! adm jr. 7/23/91, correction, ACETATE (KK) OC CC CT2 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION ! adm jr. 7/23/91, correction, ACETATE (KK) OC CC CT3 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION ! adm jr. 7/23/91, correction, ACETATE (KK) OC CC OC 100.000 124.00 70.00 2.22500 ! ALLOW POL ION PEP ARO ! adm jr. 7/23/91, correction, ACETATE (KK) OC CT2 CT3 65.000 122.0000 ! ALLOW ALC ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 OC CT2 HA2 65.000 118.3000 ! ALLOW ALC ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 OC CT3 HA3 65.000 118.3000 ! ALLOW ALC ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 OH1 CA CA 45.200 120.0000 ! ALLOW ARO ALC ! PARALLH19 WITH [122.3] (JES) OH1 CD CT2 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC ! adm jr, 10/17/90, acetic acid vibrations OH1 CD CT3 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC ! adm jr, 10/17/90, acetic acid vibrations OH1 CD OB 50.000 123.00 210.00 2.26200 ! ALLOW PEP POL ARO ALC ! adm jr, 10/17/90, acetic acid vibrations OH1 CT1 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 OH1 CT1 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 OH1 CT1 HA1 45.900 108.8900 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 OH1 CT2 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 OH1 CT2 CT2 75.700 110.1000 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 OH1 CT2 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 OH1 CT2 HA2 45.900 108.8900 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 OH1 CT3 HA3 45.900 108.8900 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 OS CD CP1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 OS CD CT1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP ! adm jr., 4/05/91, for PRES CT1 from methylacetate OS CD CT2 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP ! adm jr., 4/05/91, for PRES CT1 from methylacetate OS CD CT3 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP ! adm jr., 4/05/91, for PRES CT1 from methylacetate OS CD OB 90.000 125.90 160.00 2.25760 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate OS CT2 HA2 60.000 109.5000 ! ALLOW PEP POL ! adm jr. 4/05/91, for PRES CT1 from methyl acetate OS CT3 HA3 60.000 109.5000 ! ALLOW PEP POL ! adm jr. 4/05/91, for PRES CT1 from methyl acetate S CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION ! as in expt.MeEtS & DALC crystal, 5/15/92 S CT2 CT2 58.000 114.5000 ! ALLOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) S CT2 CT3 58.000 114.5000 ! ALLOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) S CT2 HA2 46.100 111.3000 ! ALLOW ALI SUL ION ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 S CT3 HA3 46.100 111.3000 ! ALLOW ALI SUL ION ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 SM CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION ! as in expt.MeEtS & DALC crystal, 5/15/92 SM CT2 CT3 58.000 112.5000 ! ALLOW ALI SUL ION ! diethyldisulfide, as in expt.MeEtS & DALC crystal, 5/15/92 SM CT2 HA2 38.000 111.0000 ! ALLOW ALI SUL ION ! new S-S atom type 8/24/90 SM CT3 HA3 38.000 111.0000 ! ALLOW ALI SUL ION ! new S-S atom type 8/24/90 SM SM CT2 72.500 103.3000 ! ALLOW ALI SUL ION ! expt. dimethyldisulfide, 3/26/92 (FL) SM SM CT3 72.500 103.3000 ! ALLOW ALI SUL ION ! expt. dimethyldisulfide, 3/26/92 (FL) SS CS CT3 55.000 118.0000 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 SS CS HA2 40.000 112.3000 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 SS CS HA3 40.000 112.3000 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 O CD HR1 75.000 121.0000 ! acetaldehyde, benzaldehyde, 3ALP, retinal !For GLU/HSP, Zhu NH1 CT1 CT2A 70.000 113.5000 ! from NH1 CT1 CT2 HB1 CT1 CT2A 35.000 111.0000 ! from HB1 CT1 CT2 CT2A CT1 C 52.000 108.0000 ! from CT2 CT1 C CT1 CT2A HA2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT1 CT1 CT2A CT2 58.350 113.5000 11.16 2.56100 ! from CT2 CT2 CT1 HA2 CT2A HA2 35.500 109.0000 5.40 1.80200 ! from HA2 CT2 HA2 HA2 CT2A CT2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT2 CT2A CT2 HA2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT2 CT2A CT2 CC 52.000 108.0000 ! from CT2 CT2 CC CT1 CT2A CPH1 58.350 113.0000 ! from CT1 CT2 CPH1 HA2 CT2A CPH1 33.430 109.5000 ! from HA2 CT2 CPH1 CT2A CPH1 CPH1 45.800 130.0000 ! from CT2 CPH1 CPH1 CT2A CPH1 NR3 45.800 122.0000 ! from NR3 CPH1 CT2 !ASP, CT2->CT2A, jshim CT1 CT2A CC 52.000 108.0000 ! from CT1 CT2 CC HA2 CT2A CC 33.000 109.5000 30.00 2.16300 ! from HA2 CT2 CC OC CC CT2A 40.000 118.0000 50.00 2.38800 ! from OC CC CT2 NH3 CT1 CT2A 67.700 110.0000 ! from NH3 CT1 CT2 CT2A CT1 CD 52.000 108.0000 ! from CT2 CT1 CD ! RESI CYSM and PRES CYSD NH2 CT1 CS 67.700 110.0000 ! from NH2 CT1 CT2 , kevo CS CT1 C 52.000 108.0000 ! from CT2 CT1 C , kevo CS CT1 CC 52.000 108.0000 ! from CT2 CT1 CC , kevo CS CT1 CD 52.000 108.0000 ! from CT2 CT1 CD , kevo HB1 CT1 CS 35.000 111.0000 ! from HB1 CT1 CT2 , kevo NH1 CT1 CS 70.000 113.5000 ! from NH1 CT1 CT2 , kevo NH3 CT1 CS 67.700 110.0000 ! from NH3 CT1 CT2 , kevo SS CS CT1 55.000 118.0000 ! from SS CS CT3 , kevo HA2 CS CT1 34.600 110.10 22.53 2.17900 ! from HA2 CS CT3 to be consistent with SS CS CT1, kevo ! PRES SERD OC CT2 CT1 65.000 122.0000 ! from OC CT2 CT3 , kevo DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) - delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !atom types Kchi n delta ! !Neutral N terminus NH2 CT1 C O 0.0000 1 0.00 NH2 CT2 C O 0.0000 1 0.00 ! Neutral Gly Nterminus NH2 CT1 C NH1 0.0000 1 0.00 NH2 CT2 C NH1 0.0000 1 0.00 ! Neutral Gly Nterminus H NH2 CT1 CT1 0.0000 1 0.00 H NH2 CT1 C 0.0000 1 0.00 H NH2 CT2 C 0.0000 1 0.00 ! Neutral Gly Nterminus H NH2 CT1 HB1 0.1100 3 0.00 ! From LSN HC-NH2-CT2-HA H NH2 CT2 HB2 0.1100 3 0.00 ! From LSN HC-NH2-CT2-HA, Neutral Gly Nterminus H NH2 CT1 CT2 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2 H NH2 CT1 CT3 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2 !Indole/Tryptophan CAI CA CA CAI 3.1000 2 180.00 ! from CA CA CA CA CA CPT CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 CAI CPT CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04 CA CY CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 CA CY CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04 CA NY CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 CPT CA CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole CPT CPT CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole CA NY CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04 CPT CAI CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole CPT CPT CAI CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole CPT CPT CY CA 5.0000 2 180.00 ! atm, methylindole, 1/17/04 CPT CPT NY CA 6.5000 2 180.00 ! atm, methylindole, 1/17/04 CT3 CY CPT CA 2.5000 2 180.00 ! atm, methylindole, r6r5 CT3 CY CPT CAI 2.5000 2 180.00 ! atm, methylindole, r6r5 CT3 CY CPT CPT 3.0000 2 180.00 ! atm, methylindole, meth CT2 CY CPT CA 2.5000 2 180.00 ! atm, methylindole, r6r5 CT2 CY CPT CAI 2.5000 2 180.00 ! atm, methylindole, r6r5 CT2 CY CPT CPT 3.0000 2 180.00 ! atm, methylindole, meth CY CA NY CPT 6.0000 2 180.00 ! atm, methylindole, 1/17/04 CY CPT CA CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04 CY CPT CPT CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04 CY CPT CAI CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04 CY CPT CPT CAI 4.0000 2 180.00 ! atm, methylindole, 1/17/04 H NY CA CY 0.0500 2 180.00 ! atm, methylindole, 1/17/04 H NY CPT CA 0.2000 2 180.00 ! atm, methylindole, 1/17/04 H NY CPT CAI 0.2000 2 180.00 ! atm, methylindole, 1/17/04 H NY CPT CPT 0.8500 2 180.00 ! atm, methylindole, 1/17/04 HP CAI CA CA 4.2000 2 180.00 ! from HP CA CA CA HP CA CA CPT 3.0000 2 180.00 ! JWK 05/14/91 fit to indole HP CA CPT CPT 3.0000 2 180.00 ! JWK indole 05/14/91 HP CA CPT CY 4.0000 2 180.00 ! atm, methylindole, 1/17/04 HP CA CA CAI 4.2000 2 180.00 ! from HP CA CA CA HP CA CAI CPT 3.0000 2 180.00 ! from HP CA CA CPT HP CAI CA HP 2.4000 2 180.00 ! from HP CA CA HP HP CAI CPT CPT 3.0000 2 180.00 ! from HP CA CPT CPT HP CAI CPT CY 4.0000 2 180.00 ! from HP CA CPT CY, r6r5 HP CA CY CPT 2.8000 2 180.00 ! adm jr., 12/30/91, for jwk HP CA CY CT3 1.2000 2 180.00 ! atm, methylindole HP CA CY CT2 1.2000 2 180.00 ! atm, methylindole HP CA NY CPT 2.6000 2 180.00 ! adm jr., 12/30/91, for jwk HP CA NY H 0.4000 2 180.00 ! JWK 05/14/91 fit to indole HP CY CA HP 1.0000 2 180.00 ! JWK 05/14/91 fit to indole HP CY CPT CA 2.8000 2 180.00 ! JWK 05/14/91 fit to indole HP CY CPT CAI 2.8000 2 180.00 ! JWK 05/14/91 fit to indole HP CY CPT CPT 2.6000 2 180.00 ! JWK 05/14/91 fit to indole NY CA CY CPT 5.0000 2 180.00 ! atm, methylindole, 1/17/04 NY CA CY CT3 2.5000 2 180.00 ! atm, methylindole, from NY CA CY CT3 NY CA CY CT2 2.5000 2 180.00 ! atm, methylindole, from NY CA CY CT3 NY CA CY HP 3.5000 2 180.00 ! JWK indole 05/14/91 NY CPT CA CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04, r6r5 NY CPT CA HP 3.0000 2 180.00 ! JWK 05/14/91 fit to indole, r6r5 NY CPT CPT CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04, bfly NY CPT CAI CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 NY CPT CAI HP 3.0000 2 180.00 ! JWK 05/14/91 fit to indole, r6r5 NY CPT CPT CAI 4.0000 2 180.00 ! atm, methylindole, 1/17/04, bfly NY CPT CPT CY 6.5000 2 180.00 ! JWK 05/14/91 fit to indole, r5 t1 CT3 CT2 CY CA 0.3800 2 0.00 ! trp, from ethylbenzene, adm jr., 3/7/92 CT3 CT2 CY CPT 0.2500 2 180.00 ! atm 1/14/04 3-ethylindole CT3 CT2 CY CPT 0.3000 3 0.00 ! atm 1/14/04 3-ethylindole HA3 CT3 CY CA 0.0100 3 0.00 ! atm, methylindole, 1/17/04 HA3 CT3 CY CPT 0.2000 3 0.00 ! atm, methylindole, 1/17/04 HA2 CT2 CY CA 0.0100 3 0.00 ! atm, methylindole, 1/17/04 HA2 CT2 CY CPT 0.2000 3 0.00 ! atm, methylindole, 1/17/04 X CS SS X 0.0000 3 0.20 ! guess !from methanethiol, HS S CT3 HA !adm jr., 7/01 C CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c C CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c C N CP1 C 0.8000 3 0.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CA CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! JES 8/25/89 !CA CT2 CT1 C 0.0400 3 0.00 ! ALLOW ARO ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 CC CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CC CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 CC CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c !CC CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL ! ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c CC CT2 NH1 C 2.0000 1 180.00 ! ALLOW PEP POL ! Based on Gly3 data from graf et al, RB 7/1/11 CD CP1 N C 0.0000 1 180.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c !CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL ! ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c CD CT2 NH1 C 2.0000 1 180.00 ! ALLOW PEP POL ! Based on Gly3 data from graf et al, RB 7/1/11 CE1 CE1 CT3 HA3 0.0300 3 0.00 ! ! for butene, yin/adm jr., 12/95 CE2 CE1 CT2 CT3 0.5000 1 180.00 ! ! 1-butene, adm jr., 2/00 update CE2 CE1 CT2 CT3 1.3000 3 180.00 ! ! 1-butene, adm jr., 2/00 update CE2 CE1 CT2 HA2 0.1200 3 0.00 ! ! for butene, yin/adm jr., 12/95 CE2 CE1 CT3 HA3 0.0500 3 180.00 ! ! for propene, yin/adm jr., 12/95 CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP1 C N CP1 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 N C CP1 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 N C CP1 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 N CP1 C 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 N CP1 CC 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 N CP1 CP2 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 NP CP1 C 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP3 NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CPH2 NR1 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 CPH2 NR2 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 CPH2 NR3 CPH1 CPH1 12.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 CT1 C N CP1 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT1 C N CP1 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT1 C N CP3 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT1 C N CP3 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT1 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) CT1 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) CT1 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c CT1 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT1 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT2 C N CP1 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT2 C N CP1 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT2 C N CP3 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT2 C N CP3 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT2 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) CT2 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) CT2 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) CT2 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) CT2 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP ! from CT2 C NH1 CT2, adm jr. 10/21/96 CT2 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP ! from CT2 C NH1 CT2, adm jr. 10/21/96 CT2 CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! JES 8/25/89 toluene and ethylbenzene CT2 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 CT2 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2 CT2 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 CT2 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c CT2 CT2 CPH1 CPH1 0.4000 1 0.00 ! ALLOW ARO ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89 !aliphatic chain parameters compatible with the revised side-chain parameters, from all22_carb>>all27_lip>>all31 ! lower butane gauche conformer CT2 CT2 CT2 CT2 0.10 2 180.00 ! alkane, 4/98, adm jr. CT2 CT2 CT2 CT2 0.15 4 0.00 ! alkane, 4/98, adm jr. CT2 CT2 CT2 CT2 0.10 6 180.00 ! alkane, 4/98, adm jr. CT2 CT2 CT2 CT3 0.10 2 180.00 ! alkane, 4/98, adm jr. CT2 CT2 CT2 CT3 0.15 4 0.00 ! alkane, 4/98, adm jr. CT2 CT2 CT2 CT3 0.10 6 180.00 ! alkane, 4/98, adm jr. ! CT2 CT2 NH1 C 1.8000 1 0.00 ! ALLOW PEP ! from CT2 CT1 NH1 C, for lactams, adm jr. CT2 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT2 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT2 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) CT2 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) CT2 SM SM CT2 1.0000 1 0.00 ! ALLOW ALI SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) CT2 SM SM CT2 4.1000 2 0.00 ! ALLOW ALI SUL ION ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) CT2 SM SM CT2 0.9000 3 0.00 ! ALLOW ALI SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) CT3 C N CP1 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT3 C N CP1 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT3 C N CP3 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT3 C N CP3 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT3 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) CT3 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) CT3 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP ! for acetylated GLY N-terminus, adm jr. CT3 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP ! for acetylated GLY N-terminus, adm jr. CT3 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! toluene, adm jr., 3/7/92 CT3 CE1 CE2 HE2 5.2000 2 180.00 ! ! for propene, yin/adm jr., 12/95 CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 CT3 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c CT3 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI ! ethylbenzene ethyl rotation, adm jr. 3/7/92 CT3 CT2 CPH1 CPH1 0.2000 1 0.00 ! ALLOW ARO ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CT3 CT2 CPH1 CPH1 0.2700 2 0.00 ! ALLOW ARO ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CT3 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CT3 CT2 S CT3 0.2400 1 180.00 ! ALOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) CT3 CT2 S CT3 0.3700 3 0.00 ! ALOW ALI SUL ION ! DTN 8/24/90 CT3 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT3 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CT3 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) CT3 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) CT3 S CT2 CT2 0.2400 1 180.00 ! ALOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) CT3 S CT2 CT2 0.3700 3 0.00 ! ALOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) CT3 SM SM CT3 1.0000 1 0.00 ! ALLOW ALI SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) CT3 SM SM CT3 4.1000 2 0.00 ! ALLOW ALI SUL ION ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) CT3 SM SM CT3 0.9000 3 0.00 ! ALLOW ALI SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) H NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 H NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) H NH1 C CT2 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) H NH1 C CT3 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) H NH1 CT1 C 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) H NH1 CT1 CC 0.0000 1 0.00 ! ALLOW PEP POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters H NH1 CT1 CD 0.0000 1 0.00 ! ALLOW PEP POL ! adm jr. 5/02/91, acetic acid pure solvent H NH1 CT1 CT1 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) H NH1 CT1 CT2 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) H NH1 CT1 CT3 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) H NH1 CT2 C 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) H NH1 CT2 CC 0.0000 1 0.00 ! ALLOW PEP POL ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 H NH1 CT2 CD 0.0000 1 0.00 ! ALLOW PEP POL ! adm jr. 5/02/91, acetic acid pure solvent H NH1 CT2 CT2 0.0000 1 0.00 ! ALLOW PEP ! from H NH1 CT2 CT3, for lactams, adm jr. H NH1 CT2 CT3 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) H NH2 CC CT1 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO ! adm jr. 4/10/91, acetamide update H NH2 CC CT2 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO ! adm jr. 4/10/91, acetamide update H NH2 CC CT3 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO ! adm jr. 4/10/91, acetamide update H NH2 CC CP1 2.5000 2 180.00 ! ALLOW PEP POL ARO PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 H NR1 CPH1 CPH1 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 7/20/89 H NR1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H H NR1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H H NR3 CPH1 CPH1 1.4000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 H NR3 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA H NR3 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA H OH1 CA CA 0.9900 2 180.00 ! ALLOW ARO ALC ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92 H OH1 CT1 CT3 1.3300 1 0.00 ! ALLOW ALC ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 H OH1 CT1 CT3 0.1800 2 0.00 ! ALLOW ALC ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 H OH1 CT1 CT3 0.3200 3 0.00 ! ALLOW ALC ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 H OH1 CT2 CT2 1.3000 1 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 H OH1 CT2 CT2 0.3000 2 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 H OH1 CT2 CT2 0.4200 3 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 H OH1 CT2 CT3 1.3000 1 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 H OH1 CT2 CT3 0.3000 2 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 H OH1 CT2 CT3 0.4200 3 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 HA1 CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL ! adm jr. 4/10/91, acetamide update HA2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HA1 CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 HA2 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 HA2 CT2 NH1 C 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential HA2 CT2 NH1 H 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential HA2 CT2 S CT3 0.2800 3 0.00 ! ALLOW ALI SUL ION ! DTN 8/24/90 HA3 CT3 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 HA3 CT3 CS HA2 0.1600 3 0.00 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 HA3 CT3 CS HA3 0.1600 3 0.00 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 HA3 CT3 CT2 CA 0.0400 3 0.00 ! ALLOW ARO ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 HA3 CT3 NH1 C 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential HA3 CT3 NH1 H 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential HA3 CT3 S CT2 0.2800 3 0.00 ! ALLOW ALI SUL ION ! DTN 8/24/90 HE1 CE1 CE1 HE1 1.0000 2 180.00 ! ! 2-butene, adm jr., 8/98 update CT3 CE1 CE1 HE1 1.0000 2 180.00 ! ! 2-butene, adm jr., 8/98 update HE1 CE1 CE2 HE2 5.2000 2 180.00 ! ! for propene, yin/adm jr., 12/95 HE1 CE1 CT2 HA2 0.0000 3 0.00 ! butene, adm jr., 2/00 update HE1 CE1 CT2 CT3 0.1200 3 0.00 ! ! for butene, yin/adm jr., 12/95 HE1 CE1 CT3 HA3 0.0000 3 0.00 ! butene, adm jr., 2/00 update HE2 CE2 CE1 CT2 5.2000 2 180.00 ! ! for butene, yin/adm jr., 12/95 HB1 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB1 CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB1 CP1 NP CP3 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB1 CT1 NH1 C 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HB1 CT1 NH1 H 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HB2 CT2 NH1 C 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HB2 CT2 NH1 H 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) HC NH2 CT2 HB2 0.1100 3 0.00 !from X CT3 NH2 X, neutral glycine, adm jr. HC NH2 CT2 CD 0.1100 3 0.00 !from X CT3 NH2 X, neutral glycine, adm jr. HC NH2 CT2 CT2 0.1100 3 0.00 !from X CT3 NH2 X, neutral lysine HC NH2 CT2 HA2 0.1100 3 0.00 !from X CT3 NH2 X, neutral lysine HC NP CP1 C 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HC NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HC NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HC NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HC NP CP1 HB1 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HC NP CP3 CP2 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HC NP CP3 HA2 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HP CA CA CA 4.2000 2 180.00 ! ALLOW ARO ! JES 8/25/89 benzene HP CA CA CT2 4.2000 2 180.00 ! ALLOW ARO ! JES 8/25/89 toluene and ethylbenzene HP CA CA CT3 4.2000 2 180.00 ! ALLOW ARO ! toluene, adm jr., 3/7/92 HP CA CA HP 2.4000 2 180.00 ! ALLOW ARO ! JES 8/25/89 benzene HR1 CPH1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 HR1 CPH1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 HR1 CPH1 CPH1 HR1 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90, his HR1 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 HR1 CPH1 NR3 H 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 HR1 CPH2 NR1 CPH1 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 HR1 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 HR1 CPH2 NR2 CPH1 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 HR2 CPH2 NR3 CPH1 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 HR2 CPH2 NR3 H 0.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90, YES, 0.0 HR3 CPH1 CPH1 CT2 2.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HR3 CPH1 CPH1 CT3 2.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HR3 CPH1 CPH1 HR3 2.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HR3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HR3 CPH1 NR1 H 1.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HR3 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HS S CT2 CT3 0.2400 1 0.00 ! ALLOW ALI SUL ION ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 HS S CT2 CT3 0.1500 2 0.00 ! ALLOW ALI SUL ION ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 HS S CT2 CT3 0.2700 3 0.00 ! ALLOW ALI SUL ION ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 HS S CT2 HA2 0.2000 3 0.00 ! ALLOW ALI SUL ION ! methanethiol pure solvent, adm jr., 6/22/92 HS S CT3 HA3 0.2000 3 0.00 ! ALLOW ALI SUL ION ! methanethiol pure solvent, adm jr., 6/22/92 N C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N C CT3 HA3 0.0000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 N CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 NH1 C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH1 C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH1 C CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH1 C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH1 C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH1 C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH1 C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) NH1 C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) NH1 C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) NH1 C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) NH1 C CT1 NH1 0.6000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 NH1 C CT2 CT2 0.0000 1 0.00 ! ALLOW PEP ! from NH1 C CT1 CT2, for lactams, adm jr. NH1 C CT2 HA2 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential NH1 C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) NH1 C CT2 NH1 0.6000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 NH1 C CT3 HA3 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential NH1 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH1 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH2 CC CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH2 CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH2 CC CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH2 CC CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH2 CC CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH2 CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH2 CC CT2 HA2 0.0000 3 180.00 ! ALLOW POL ! adm jr., 8/13/90 acetamide geometry and vibrations NH3 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NH3 CT1 C NH1 0.6000 1 0.00 ! ALLOW PEP PRO ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 NH3 CT1 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 NH3 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 !!!NH3 CT2 C NH1 0.4000 1 0.00 ! ALLOW PEP PRO !!! ! adm jr. 3/24/92, for PRES GLYP NH3 CT2 C NH1 1.0000 1 0.00 ! ALLOW PEP PRO ! RB 1/07/11, based on graf et al Gly 3 N-ter J-couplings for PRES GLYP NH3 CT2 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 NP CP1 C N 0.3000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NP CP1 C NH1 0.3000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NP CP1 CC NH2 0.3000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NR1 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA NR1 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA NR1 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params NR1 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 NR1 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 NR1 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 NR1 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 NR1 CPH2 NR2 CPH1 14.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR2 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA NR2 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA NR2 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params NR2 CPH1 CPH1 NR1 14.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 !NR2 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO ! HIS CB-CG TORSION, NR2 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO ! HIS CB-CG TORSION, NR2 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO ! HIS CB-CG TORSION, NR2 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 NR2 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 NR2 CPH2 NR1 CPH1 14.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR2 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR3 CPH1 CPH1 CT2 2.5000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 NR3 CPH1 CPH1 CT3 2.5000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 NR3 CPH1 CPH1 HR1 2.5000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 NR3 CPH1 CPH1 NR3 12.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 NR3 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 NR3 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 NR3 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 NR3 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 NR3 CPH2 NR3 CPH1 12.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 NR3 CPH2 NR3 H 1.4000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 O C CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C CP1 HB1 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C CT1 CT1 1.4000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c O C CT1 CT2 1.4000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c O C CT1 CT3 1.4000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c O C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) O C CT1 NH1 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) O C CT1 NH3 0.0000 1 0.00 ! ALLOW PEP PRO ! Backbone parameter set made complete RLD 8/8/90 O C CT2 CT2 1.4000 1 0.00 ! ALLOW PEP ! from O C CT1 CT2, for lactams, adm jr. O C CT2 HA2 0.0000 3 180.00 ! ALLOW POL ! adm jr., 8/13/90 acetamide geometry and vibrations O C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) O C CT2 NH1 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) O C CT2 NH3 0.0000 1 0.00 ! ALLOW PEP PRO ! Backbone parameter set made complete RLD 8/8/90 O C CT3 HA3 0.0000 3 180.00 ! ALLOW POL ! adm jr., 8/13/90 acetamide geometry and vibrations O C N CP1 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C N CP1 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C N CP3 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C N CP3 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) O C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) O C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) O C NH1 H 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) O CC CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O CC CP1 HB1 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O CC CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 O CC CT2 HA2 0.0000 3 180.00 ! ALLOW POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters O CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO ! adm jr. 4/10/91, acetamide update OB CD OS CT2 0.9650 1 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate OB CD OS CT2 3.8500 2 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate OB CD OS CT3 0.9650 1 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate OB CD OS CT3 3.8500 2 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate OC CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! adm jr. 8/27/91, phenoxide OC CA CA HP 4.2000 2 180.00 ! ALLOW ARO ! adm jr. 8/27/91, phenoxide OC CC CP1 CP2 0.1600 3 0.00 ! ALLOW PEP PRO POL ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 OC CC CP1 HB1 0.1600 3 0.00 ! ALLOW PEP PRO POL ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 OC CC CP1 N 0.1600 3 0.00 ! ALLOW PEP PRO POL ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 OC CC CP1 NP 0.1600 3 0.00 ! ALLOW PEP PRO POL ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 OC CC CT1 NH3 3.2000 2 180.00 ! ALLOW PEP PRO ! adm jr. 4/17/94, zwitterionic glycine OC CC CT2 NH3 3.2000 2 180.00 ! ALLOW PEP PRO ! adm jr. 4/17/94, zwitterionic glycine OH1 CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! JES 8/25/89 phenol OH1 CA CA HP 4.2000 2 180.00 ! ALLOW ARO ! JES 8/25/89 phenol S CT2 CT2 HA2 0.0100 3 0.00 ! ALLOW ALI SUL ION ! DTN 8/24/90 SM CT2 CT2 HA2 0.0100 3 0.00 ! ALLOW ALI SUL ION ! DTN 8/24/90 SM SM CT2 CT1 0.3100 3 0.00 ! ALLOW SUL ALI ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 SM SM CT2 CT2 0.3100 3 0.00 ! ALLOW SUL ALI ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 SM SM CT2 CT3 0.3100 3 0.00 ! ALLOW SUL ALI ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 SM SM CT2 HA2 0.1580 3 0.00 ! ALLOW ALI SUL ION ! expt. dimethyldisulfide, 3/26/92 (FL) SM SM CT3 HA3 0.1580 3 0.00 ! ALLOW ALI SUL ION ! expt. dimethyldisulfide, 3/26/92 (FL) SS CS CT3 HA3 0.1500 3 0.00 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 X C NC2 X 2.2500 2 180.00 ! ALLOW PEP POL ARO ! 9.0->2.25 GUANIDINIUM (KK) X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate X CE1 CE1 X 0.1500 1 0.00 ! 2-butene, adm jr., 2/00 update X CE1 CE1 X 8.5000 2 180.00 ! 2-butene, adm jr., 2/00 update X CE2 CE2 X 4.9000 2 180.00 ! ! for ethene, yin/adm jr., 12/95 X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 X CP1 CC X 0.0000 6 180.00 ! ALLOW POL PEP ! changed to 0.0 RLD 5/19/92 X CP1 CD X 0.0000 6 180.00 ! ALLOW POL PEP ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 X CP1 CP2 X 0.1400 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 X CP2 CP2 X 0.1600 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 X CP3 CP2 X 0.1400 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 X CT1 CC X 0.0500 6 180.00 ! ALLOW POL PEP ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) X CT1 CD X 0.0000 6 180.00 ! ALLOW POL PEP ! adm jr. 3/19/92, from lipid methyl acetate X CT1 CT1 X 0.2000 3 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 X CT1 CT3 X 0.2000 3 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 X CT1 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL ! 0.715->0.10 METHYLAMMONIUM (KK) X CT1 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO ! EMB 11/21/89 methanol vib fit X CT1 OS X -0.1000 3 0.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate X CT2 CA X 0.0000 6 0.00 ! ALLOW ALI ARO ! toluene, adm jr., 3/7/92 X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) X CT2 CD X 0.0000 6 180.00 ! ALLOW POL PEP ! adm jr. 3/19/92, from lipid methyl acetate X CT2 CT2 X 0.1900 3 0.00 ! ALLOW ALI ! alkane, 4/98, yin and mackerell X CT2 CT3 X 0.1600 3 0.00 ! ALLOW ALI ! alkane, 4/98, yin and mackerell X CT2 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL ! methylguanidinium, adm jr., 3/26/92 X CT2 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL ! 0.715->0.10 METHYLAMMONIUM (KK) X CT2 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO ! EMB 11/21/89 methanol vib fit X CT2 OS X -0.1000 3 0.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate X CT3 CA X 0.0000 6 0.00 ! ALLOW ALI ARO ! toluene, adm jr., 3/7/92 X CT3 CC X 0.0500 6 180.00 ! ALLOW POL PEP ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) X CT3 CD X 0.0000 6 180.00 ! ALLOW POL PEP ! adm jr. 3/19/92, from lipid methyl acetate X CT3 CT3 X 0.1525 3 0.00 ! ALLOW ALI ! alkane, 4/98, yin and mackerell X CT3 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL ! methylguanidinium, adm jr., 3/26/92 X CT3 NH2 X 0.1100 3 0.00 ! ALLOW POL ! methylamine geom/freq, adm jr., 6/2/92 X CT3 NH3 X 0.0900 3 0.00 ! ALLOW ALI POL ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92 X CT3 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO ! EMB 11/21/89 methanol vib fit X CT3 OS X -0.1000 3 0.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate !chi1/chi2 fitting, Zhu, 2011 !directly transferred parameters NH1 CT1 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT1 X HB1 CT1 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT1 X HB1 CT1 CT1 CT3 0.2000 3 0.00 ! From X CT1 CT1 X HA1 CT1 CT1 C 0.2000 3 0.00 ! From X CT1 CT1 X ! NH1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X HB1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X HB1 CT1 CT2 OH1 0.2000 3 0.00 ! From X CT1 CT2 X HB1 CT1 CT2 CT2 0.2000 3 0.00 ! From X CT1 CT2 X HA2 CT2 CT1 C 0.2000 3 0.00 ! From X CT1 CT2 X HA2 CT2 OH1 H 0.1400 3 0.00 ! From X CT2 OH1 X ! CT1 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X HA2 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X HA2 CT2 CT2 CC 0.1900 3 0.00 ! From X CT2 CT2 X ! HB1 CT1 CT2 S 0.2000 3 0.00 ! From X CT1 CT2 X !Arg CT2 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X CT2 CT2 CT2 NC2 0.1900 3 0.00 ! From X CT2 CT2 X CT2 CT2 NC2 HC 0.0000 6 180.00 ! From X CT2 NC2 X CT2 CT2 NC2 C 0.0000 6 180.00 ! From X CT2 NC2 X HA2 CT2 CT2 NC2 0.1900 3 0.00 ! From X CT2 CT2 X CT2 NC2 C NC2 2.2500 2 180.00 ! From X C NC2 X HA2 CT2 NC2 HC 0.0000 6 180.00 ! From X CT2 NC2 X HA2 CT2 NC2 C 0.0000 6 180.00 ! From X CT2 NC2 X NC2 C NC2 HC 2.2500 2 180.00 ! From X C NC2 X !Asn HB1 CT1 CT2 CC 0.2000 3 0.00 ! From X CT1 CT2 X !Trp HB1 CT1 CT2 CY 0.2000 3 0.00 ! From X CT1 CT2 X !Asp HA2 CT2 CC OC 0.0500 6 180.00 ! From X CT2 CC X !Hsd/Hse HB1 CT1 CT2 CPH1 0.2000 3 0.00 ! From X CT1 CT2 X !Ile,Leu,Val CT1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X CT1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X HB1 CT1 CT1 CT2 0.2000 3 0.00 ! From X CT1 CT1 X CT1 CT2 CT3 HA3 0.1600 3 0.00 ! From X CT2 CT3 X HA1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X HA1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X HA1 CT1 CT2 CT3 0.2000 3 0.00 ! From X CT1 CT2 X CT3 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X CT3 CT1 CT2 CT3 0.2000 3 0.00 ! From X CT1 CT2 X HA3 CT3 CT1 CT2 0.2000 3 0.00 ! From X CT1 CT3 X HA2 CT2 CT3 HA3 0.1600 3 0.00 ! From X CT2 CT3 X CT1 CT2 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT2 X HB1 CT1 CT2 CT1 0.2000 3 0.00 ! From X CT1 CT2 X CT3 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X !Lys CT2 CT2 CT2 NH3 0.1900 3 0.00 ! From X CT2 CT2 X CT2 CT2 NH3 HC 0.1000 3 0.00 ! From X CT2 NH3 X HA2 CT2 CT2 NH3 0.1900 3 0.00 ! From X CT2 CT2 X HA2 CT2 NH3 HC 0.1000 3 0.00 ! From X CT2 NH3 X !Tyr/Phe HB1 CT1 CT2 CA 0.2000 3 0.00 ! From X CT1 CT2 X HA2 CT2 CA CA 0.0000 6 0.00 ! From X CT2 CA X !Thr HB1 CT1 CT1 OH1 0.2000 3 0.00 ! From X CT1 CT1 X HA1 CT1 OH1 H 0.1400 3 0.00 ! From X CT1 OH1 X OH1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X !Gln CT2 CT2 CC O 0.0500 6 180.00 ! From X CT2 CC X CT2 CT2 CC NH2 0.0500 6 180.00 ! From X CT2 CC X !Glu CT2 CT2 CC OC 0.0500 6 180.00 ! From X CT2 CC X !Glu/Hsp NH1 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X NH3 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X !N terminus CT1 CT2A CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X HB1 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X HB1 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X HA2 CT2A CT1 C 0.2000 3 0.00 ! From X CT1 CT2 X HA2 CT2A CT1 CC 0.2000 3 0.00 ! RB: added for C-ter Glu HA2 CT2A CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X HA2 CT2A CT2 CC 0.1900 3 0.00 ! From X CT2 CT2 X HB1 CT1 CT2A CPH1 0.2000 3 0.00 ! From X CT1 CT2 X C NH1 CT1 CT2A 1.8000 1 0.00 ! from CT2 CT1 NH1 C H NH1 CT1 CT2A 0.0000 1 0.00 ! from H NH1 CT1 CT2 CT2A CT1 C O 1.4000 1 0.00 ! from O C CT1 CT2 CT2A CT1 C NH1 0.0000 1 0.00 ! NH1 C CT1 CT2 CT2A CT1 C N 0.0000 1 0.00 ! RB: added for GLU-PRO in UBQ ! Glup CT1 CT2A CT2 CD 0.1900 3 0.00 ! From X CT2 CT2 X HA2 CT2A CT2 CD 0.1900 3 0.00 ! From X CT2 CT2 X CT2A CPH1 CPH1 HR1 1.0000 2 180.00 ! from HR1 CPH1 CPH1 CT2 CT2A CPH1 CPH1 NR3 2.5000 2 180.00 ! from NR3 CPH1 CPH1 CT2 CT2A CPH1 NR3 H 3.0000 2 180.00 ! from H NR3 CPH1 CT2 CT2A CPH1 NR3 CPH2 2.5000 2 180.00 ! from CT2 CPH1 NR3 CPH2 HA2 CT2A CPH1 CPH1 0.0000 3 0.00 ! from HA2 CT2 CPH1 CPH1 HA2 CT2A CPH1 NR3 0.1900 3 0.00 ! from NR3 CPH1 CT2 HA2 ! Fit dihedrals ! Variable cutoff based on QM and weighted in favor of alphaR and EXT (5:5:1) ! Shared dihedrals were fitted simultaneously ! Group-fitted for Lys/Arg/Gln/Met C CT1 CT2 CT2 0.3500 1 180.00 C CT1 CT2 CT2 0.4200 2 180.00 C CT1 CT2 CT2 1.9100 3 180.00 CT2 CT2 CT1 NH1 0.8800 1 180.00 CT2 CT2 CT1 NH1 0.0000 2 180.00 CT2 CT2 CT1 NH1 1.9000 3 0.00 CC CT2 CT2 CT1 1.8400 1 180.00 CC CT2 CT2 CT1 0.8400 2 180.00 CC CT2 CT2 CT1 0.3900 3 180.00 CT1 CT2 CT2 CT2 0.6300 1 180.00 CT1 CT2 CT2 CT2 0.0100 2 0.00 CT1 CT2 CT2 CT2 0.1500 3 0.00 CT1 CT2 CT2 S 0.1400 1 180.00 CT1 CT2 CT2 S 0.5400 2 0.00 CT1 CT2 CT2 S 0.6900 3 0.00 ! Fitted Asn C CT1 CT2 CC 1.4100 1 180.00 C CT1 CT2 CC 1.2900 2 180.00 C CT1 CT2 CC 0.5900 3 180.00 CC CT2 CT1 NH1 0.2800 1 180.00 CC CT2 CT1 NH1 0.5000 2 180.00 CC CT2 CT1 NH1 0.3800 3 0.00 CT1 CT2 CC NH2 0.6200 1 180.00 CT1 CT2 CC NH2 0.6600 2 180.00 CT1 CT2 CC NH2 0.7200 3 180.00 CT1 CT2 CC O 0.4200 1 180.00 CT1 CT2 CC O 0.1500 2 180.00 CT1 CT2 CC O 0.9500 3 180.00 ! Fitted Asp C CT1 CT2A CC 1.6100 1 180.00 C CT1 CT2A CC 1.2900 2 180.00 C CT1 CT2A CC 0.5900 3 180.00 CC CT2A CT1 NH1 0.6800 1 180.00 CC CT2A CT1 NH1 0.1000 2 180.00 CC CT2A CT1 NH1 0.3800 3 0.00 CT1 CT2A CC OC 0.8400 1 0.00 CT1 CT2A CC OC 0.9800 2 180.00 CT1 CT2A CC OC 1.4600 3 0.00 ! Fitted Cys CT1 CT2 S HS 0.2000 1 0.00 CT1 CT2 S HS 0.6500 2 0.00 CT1 CT2 S HS 0.2200 3 0.00 C CT1 CT2 S 0.2400 1 180.00 C CT1 CT2 S 0.7500 2 180.00 C CT1 CT2 S 1.3500 3 180.00 NH1 CT1 CT2 S 0.3400 1 0.00 NH1 CT1 CT2 S 0.5000 2 180.00 NH1 CT1 CT2 S 1.4300 3 0.00 ! Fitted Glu CC CT2 CT2A CT1 0.0000 1 180.00 CC CT2 CT2A CT1 0.3800 2 180.00 CC CT2 CT2A CT1 0.5900 3 180.00 C CT1 CT2A CT2 0.1100 1 0.00 C CT1 CT2A CT2 0.9800 2 180.00 C CT1 CT2A CT2 1.6000 3 180.00 CC CT1 CT2A CT2 1.6000 3 180.00 CT2 CT2A CT1 NH1 0.3000 1 0.00 CT2 CT2A CT1 NH1 0.3500 2 0.00 CT2 CT2A CT1 NH1 1.7600 3 0.00 ! Group-fitted for Hsd/Hse CPH1 CPH1 CT2 CT1 1.7400 1 0.00 CPH1 CPH1 CT2 CT1 0.1500 2 0.00 CPH1 CPH1 CT2 CT1 0.7700 3 180.00 CT1 CT2 CPH1 NR1 1.4900 1 0.00 CT1 CT2 CPH1 NR1 0.0900 2 180.00 CT1 CT2 CPH1 NR1 0.7900 3 180.00 CT1 CT2 CPH1 NR2 1.0900 1 0.00 CT1 CT2 CPH1 NR2 0.0900 2 0.00 CT1 CT2 CPH1 NR2 0.6700 3 180.00 C CT1 CT2 CPH1 0.1800 1 180.00 C CT1 CT2 CPH1 0.6400 2 180.00 C CT1 CT2 CPH1 0.8700 3 180.00 CPH1 CT2 CT1 NH1 0.0000 1 0.00 CPH1 CT2 CT1 NH1 0.0000 2 180.00 CPH1 CT2 CT1 NH1 0.9000 3 0.00 ! Fitted Hsp CPH1 CPH1 CT2A CT1 2.0400 1 0.00 CPH1 CPH1 CT2A CT1 0.4400 2 0.00 CPH1 CPH1 CT2A CT1 0.1300 3 180.00 CT1 CT2A CPH1 NR3 0.5300 1 180.00 CT1 CT2A CPH1 NR3 0.4200 2 180.00 CT1 CT2A CPH1 NR3 0.3000 3 180.00 C CT1 CT2A CPH1 1.7500 1 180.00 C CT1 CT2A CPH1 0.1300 2 0.00 C CT1 CT2A CPH1 1.8600 3 180.00 CPH1 CT2A CT1 NH1 1.0900 1 180.00 CPH1 CT2A CT1 NH1 0.2200 2 180.00 CPH1 CT2A CT1 NH1 2.3200 3 0.00 ! Group-fitted for Ile/Thr CT1 CT1 CT2 CT3 0.3800 1 180.00 CT1 CT1 CT2 CT3 0.1300 2 180.00 CT1 CT1 CT2 CT3 0.2900 3 180.00 C CT1 CT1 CT2 0.1000 1 180.00 C CT1 CT1 CT2 0.5200 2 180.00 C CT1 CT1 CT2 0.2900 3 180.00 CT2 CT1 CT1 NH1 0.1200 1 180.00 CT2 CT1 CT1 NH1 0.3600 2 180.00 CT2 CT1 CT1 NH1 0.4100 3 0.00 ! Fitted Leu CT1 CT2 CT1 CT3 0.0500 1 0.00 CT1 CT2 CT1 CT3 0.1000 2 180.00 CT1 CT2 CT1 CT3 0.0100 3 180.00 C CT1 CT2 CT1 0.3200 1 180.00 C CT1 CT2 CT1 0.6100 2 180.00 C CT1 CT2 CT1 0.7200 3 180.00 CT1 CT2 CT1 NH1 0.4800 1 180.00 CT1 CT2 CT1 NH1 0.4200 2 180.00 CT1 CT2 CT1 NH1 0.6500 3 0.00 ! Group-fitted for Phe/Tyr CA CA CT2 CT1 1.0700 1 0.00 CA CA CT2 CT1 0.2400 2 180.00 CA CA CT2 CT1 0.1700 3 180.00 C CT1 CT2 CA 1.2800 1 180.00 C CT1 CT2 CA 0.9400 2 180.00 C CT1 CT2 CA 1.5700 3 180.00 CA CT2 CT1 NH1 0.5200 1 180.00 CA CT2 CT1 NH1 0.6200 2 180.00 CA CT2 CT1 NH1 1.5800 3 0.00 ! Fitted Ser CT1 CT2 OH1 H 0.0200 1 0.00 CT1 CT2 OH1 H 0.5600 2 0.00 CT1 CT2 OH1 H 0.4900 3 0.00 C CT1 CT2 OH1 0.6500 1 180.00 C CT1 CT2 OH1 0.2500 2 180.00 C CT1 CT2 OH1 1.1700 3 180.00 NH1 CT1 CT2 OH1 0.1800 1 180.00 NH1 CT1 CT2 OH1 0.1900 2 180.00 NH1 CT1 CT2 OH1 1.4600 3 0.00 ! Group-fitted for Ile/Thr CT1 CT1 OH1 H 0.1800 1 0.00 CT1 CT1 OH1 H 0.0600 2 0.00 CT1 CT1 OH1 H 0.2500 3 0.00 C CT1 CT1 OH1 0.7900 1 180.00 C CT1 CT1 OH1 0.3900 2 180.00 C CT1 CT1 OH1 0.9900 3 180.00 NH1 CT1 CT1 OH1 0.0900 1 0.00 NH1 CT1 CT1 OH1 0.1900 2 180.00 NH1 CT1 CT1 OH1 0.1700 3 0.00 ! Fitted Trp CA CY CT2 CT1 0.0300 1 0.00 CA CY CT2 CT1 0.5500 2 0.00 CA CY CT2 CT1 0.3900 3 180.00 CPT CY CT2 CT1 0.3600 1 180.00 CPT CY CT2 CT1 0.0500 2 0.00 CPT CY CT2 CT1 0.1900 3 180.00 C CT1 CT2 CY 1.0900 1 180.00 C CT1 CT2 CY 0.5000 2 180.00 C CT1 CT2 CY 1.1700 3 180.00 CY CT2 CT1 NH1 0.2900 1 180.00 CY CT2 CT1 NH1 0.6600 2 180.00 CY CT2 CT1 NH1 1.1700 3 0.00 ! Fitted Val C CT1 CT1 CT3 0.1400 1 180.00 C CT1 CT1 CT3 0.2600 2 180.00 C CT1 CT1 CT3 0.3300 3 180.00 CT3 CT1 CT1 NH1 0.1800 1 0.00 CT3 CT1 CT1 NH1 0.0600 2 0.00 CT3 CT1 CT1 NH1 0.5900 3 0.00 !ASP, CT2->CT2A, jshim H NH1 CT2A CC 0.0000 1 0.00 X CT2A CC X 0.0500 6 180.00 HB1 CT1 CT2A CC 0.2000 3 0.00 HA2 CT2A CC OC 0.0500 6 180.00 NH3 CT1 CT2A HA2 0.2000 3 0.00 NH3 CT1 CT2A CC 0.2000 3 0.00 CC CT2A CT1 CC 0.2000 3 0.00 !termini specific terms CPH1 CT2A CT1 CC 0.2000 3 0.00 CPH1 CT2A CT1 NH3 0.2000 3 0.00 CPH1 CT2A CT1 CD 0.2000 3 0.00 HA2 CT2A CT1 CD 0.2000 3 0.00 CT2 CT2A CT1 CD 0.2000 3 0.00 ! RESI CYSM and PRES CYSD H NH2 CT1 CS 0.1100 3 0.00 ! from H NH2 CT1 CT2 or H NH2 CT1 CT2 , kevo CS CT1 NH1 C 1.8000 1 0.00 ! from CT2 CT1 NH1 C or CT2A CT1 NH1 C , kevo H NH1 CT1 CS 0.0000 1 0.00 ! from H NH1 CT1 CT2 or H NH1 CT1 CT2 , kevo N C CT1 CS 0.0000 1 0.00 ! from N C CT1 CT2 or N C CT1 CT2 , kevo NH1 C CT1 CS 0.0000 1 0.00 ! from NH1 C CT1 CT2 or NH1 C CT1 CT2 , kevo O C CT1 CS 1.4000 1 0.00 ! from O C CT1 CT2 or O C CT1 CT2 , kevo HA2 CS CT1 C 0.2000 3 0.00 ! from HA2 CT2 CT1 C or HA2 CT2A CT1 C , kevo NH1 CT1 CS HA2 0.2000 3 0.00 ! from NH1 CT1 CT2 HA2 or NH1 CT1 CT2A HA2 , kevo HB1 CT1 CS HA2 0.2000 3 0.00 ! from HB1 CT1 CT2 HA2 or HB1 CT1 CT2A HA2 , kevo HB1 CT1 CS SS 0.2000 3 0.00 ! from HB1 CT1 CT2 S or HB1 CT1 CT2A S , kevo C CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo NH1 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo ! Termini NH3 CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo NH3 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo NH2 CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo NH2 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo CC CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo CC CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo CD CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo CD CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo ! PRES SERD NH1 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo NH2 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo NH3 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo C CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo CC CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo CD CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo HB1 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo IMPROPER ! !V(improper) = Kpsi(psi - psi0)**2 ! !Kpsi: kcal/mole/rad**2 !psi0: degrees !note that the second column of numbers (0) is ignored ! !atom types Kpsi psi0 ! HE2 HE2 CE2 CE2 3.0 0 0.00 ! ! for ethene, yin/adm jr., 12/95 HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO ! his, adm jr., 7/05/90 HR1 NR2 NR1 CPH2 0.5000 0 0.0000 ! ALLOW ARO ! his, adm jr., 7/05/90 HR3 CPH1 NR1 CPH1 0.5000 0 0.0000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HR3 CPH1 NR2 CPH1 0.5000 0 0.0000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HR3 CPH1 NR3 CPH1 1.0000 0 0.0000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HR3 NR1 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HR3 NR2 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params N C CP1 CP3 0.0000 0 0.0000 ! ALLOW PRO ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 NC2 X X C 45.0000 0 0.0000 ! ALLOW PEP POL ARO ! mp2/6-311g** guan vibrational data, adm jr., 1/04 C HC HC NC2 0.0 0 0.0 ! mp2/6-311g** guan vibrational data, adm jr., 1/04 NC2 X X HC -2.0 0 0.0 ! mp2/6-311g** guan vibrational data, adm jr., 1/04 NH1 X X H 20.0000 0 0.0000 ! ALLOW PEP POL ARO ! NMA Vibrational Modes (LK) NH2 X X H 4.0000 0 0.0000 ! ALLOW POL ! adm jr., 8/13/90 acetamide geometry and vibrations NR1 CPH1 CPH2 H 0.4500 0 0.0000 ! ALLOW ARO ! his, adm jr., 7/05/90 NR1 CPH2 CPH1 H 0.4500 0 0.0000 ! ALLOW ARO ! his, adm jr., 7/05/90 NR3 CPH1 CPH2 H 1.2000 0 0.0000 ! ALLOW ARO ! his, adm jr., 6/27/90 NR3 CPH2 CPH1 H 1.2000 0 0.0000 ! ALLOW ARO ! his, adm jr., 6/27/90 O CP1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 O CT1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations O CT2 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations O CT3 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations O HA1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO ! adm jr., 5/13/91, formamide geometry and vibrations O N CT2 CC 120.0000 0 0.0000 ! ALLOW PEP POL PRO ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 O NH2 CP1 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 O NH2 CT1 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations O NH2 CT2 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations O NH2 CT3 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations O NH2 HA1 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 5/13/91, formamide geometry and vibrations O X X C 120.0000 0 0.0000 ! ALLOW PEP POL ARO ! NMA Vibrational Modes (LK) OB X X CD 100.0000 0 0.0000 ! ALLOW ALC ARO POL ! adm jr., 10/17/90, acetic acid vibrations OC X X CC 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION ! 90.0->96.0 acetate, single impr (KK) CC X X CT1 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION ! 90.0->96.0 acetate, single impr (KK) CC X X CT2 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION ! 90.0->96.0 acetate, single impr (KK) CC X X CT3 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION ! 90.0->96.0 acetate, single impr (KK) CMAP ! 2D grid correction data. ! Finalfix3, Feig/Best/MacKerell 2010 ! Jing Huang/Alex MacKerell adjustments to correct for ! oversampling of alpha L conformation. 2016/1 ! alanine map C NH1 CT1 C NH1 CT1 C NH1 24 ! insertion 1 !-180 0.13 0.77 0.97 1.25 2.12 2.72 2.09 1.79 0.78 -0.69 1.00 -2.20 -4.83 -4.82 -4.91 -3.59 -2.77 -2.78 -2.45 -2.35 -2.34 -1.52 -0.95 -0.04 !-165 -0.13 1.38 1.58 1.87 2.40 2.49 2.44 1.93 1.09 0.64 0.26 -2.80 -4.01 -4.14 -3.42 -2.60 -2.30 -1.50 -1.10 -0.86 -0.64 -0.21 -1.08 -1.12 !-150 0.08 1.42 1.62 2.05 2.65 2.72 2.32 1.99 1.56 2.46 -0.23 -1.82 -2.58 -3.01 -2.55 -1.89 -1.35 -0.73 0.07 -0.23 -0.77 -1.28 -1.29 -0.82 !-135 0.93 1.52 2.24 2.55 3.11 2.92 2.46 2.19 2.06 1.85 0.12 -1.18 -2.00 -2.28 -1.96 -1.34 -0.93 0.02 0.31 -0.52 -1.15 -0.98 -0.57 -0.44 !-120 1.36 1.96 2.70 3.04 3.70 3.56 2.64 2.77 2.72 1.63 0.71 -0.79 -2.12 -2.63 -1.80 -0.43 -0.06 0.44 0.91 -0.55 -0.97 -0.86 -0.25 0.45 !-105 2.05 2.54 2.82 3.09 3.37 3.55 3.07 2.90 2.96 2.12 0.91 -0.82 -2.09 -2.24 -1.46 0.21 0.08 0.77 1.04 -0.12 -0.32 -0.16 0.31 0.73 !-90 1.45 2.75 2.74 3.16 3.45 3.34 3.18 3.90 3.34 2.44 0.91 -0.61 -1.51 -1.62 -0.96 -0.02 0.42 0.91 0.46 0.15 -0.07 0.02 0.28 0.75 !-75 1.38 3.35 2.35 3.06 3.81 3.70 3.58 4.21 3.54 1.69 0.10 -0.68 -0.12 -0.43 -0.60 0.23 0.42 0.30 0.55 0.19 -0.25 -0.19 -0.25 0.47 !-60 0.24 1.23 1.72 3.17 4.21 4.39 4.28 3.67 2.27 -0.48 -0.41 -0.04 -0.36 -0.82 -0.17 0.14 0.27 0.32 0.31 -0.67 -0.95 -1.53 -1.48 -0.20 !-45 -1.18 0.08 2.35 4.21 5.38 5.39 4.38 2.46 1.12 0.11 0.01 -0.15 -0.80 -0.58 0.08 0.27 -0.05 0.38 0.25 -0.89 -1.58 -1.95 -1.98 -2.00 !-30 -1.17 1.07 4.18 6.74 6.07 4.81 2.78 1.32 0.77 -0.01 0.28 -0.71 1.31 1.52 1.92 2.22 0.19 0.53 0.33 -1.60 -2.85 -3.55 -3.28 -2.66 !-15 0.29 5.59 3.73 3.22 3.27 2.52 1.59 1.38 0.86 0.66 1.62 0.85 0.51 0.74 1.02 1.62 -0.34 0.18 -0.61 -2.56 -3.79 -3.81 -3.16 -1.75 !0 2.83 0.79 0.32 0.48 0.63 0.98 1.24 1.67 1.65 2.52 1.61 0.78 0.12 0.07 0.12 -1.57 -1.21 -1.93 -2.60 -3.79 -3.93 -3.62 -2.68 -0.92 !15 -0.78 -1.91 -2.05 -1.85 -1.05 0.18 1.68 2.22 1.36 2.45 1.44 0.68 -0.24 -0.54 -0.79 -2.18 -3.21 -4.35 -3.94 -3.91 -3.46 -2.77 1.76 0.31 !30 -2.96 -3.48 -3.44 -2.40 -1.13 0.34 1.43 1.39 0.97 2.46 1.52 0.55 -0.41 -1.48 -3.58 -4.13 -4.56 -4.44 -3.58 -2.96 -1.96 -1.07 -1.60 -2.45 !45 -4.02 -3.84 -3.37 -2.33 -0.98 0.36 0.81 0.75 0.50 1.90 0.77 -0.42 -3.29 -3.91 -4.52 -4.89 -3.85 -4.15 -2.67 -2.37 -2.86 -3.42 -3.67 -3.60 !60 -3.35 -2.98 -2.32 -1.24 -0.26 0.72 0.67 0.44 2.40 1.63 -2.01 -3.31 -3.99 -4.53 -4.85 -3.77 -3.94 -3.89 -2.61 -3.51 -3.76 -3.64 -3.45 -3.34 !75 -2.25 -1.64 -1.01 0.04 0.64 0.82 0.52 -0.01 -0.37 -1.19 -2.39 -3.38 -4.50 -5.59 -5.51 -4.94 -3.83 -3.84 -3.70 -4.15 -4.17 -3.73 -3.74 -2.62 !90 -1.72 -1.18 -0.43 0.28 0.81 0.80 0.48 -0.34 -0.79 -1.77 -2.81 -3.80 -5.22 -6.28 -6.58 -5.64 -5.06 -4.02 -4.15 -4.47 -4.10 -3.77 -3.16 -2.65 !105 -1.85 -1.09 -0.45 0.13 1.01 0.88 0.49 -0.22 -0.86 -1.68 -3.01 -4.13 -5.99 -6.86 -6.83 -5.85 -3.86 -4.86 -4.91 -4.72 -4.60 -4.09 -3.27 -2.41 !120 -1.97 -1.12 -0.54 -0.15 0.76 1.04 0.76 0.31 -0.33 -1.87 -3.37 -5.01 -6.12 -7.05 -6.98 -3.70 -4.51 -5.09 -5.42 -4.85 -4.44 -4.00 -3.42 -2.75 !135 -2.11 -1.17 -0.32 -0.01 0.32 1.09 0.94 0.63 -0.17 -1.83 -3.47 -4.95 -6.11 -1.92 -4.05 -5.00 -5.00 -4.84 -4.89 -4.30 -4.49 -4.44 -4.16 -3.18 !150 -1.76 -0.40 0.02 0.36 0.63 1.26 1.36 0.95 -0.07 -1.48 -3.15 1.84 -1.76 -5.09 -5.74 -5.39 -4.78 -4.19 -4.12 -4.04 -4.13 -4.03 -4.03 -2.94 !165 -0.81 -0.07 0.38 0.54 1.28 1.64 1.70 1.52 0.63 -1.09 -2.74 -0.74 -4.56 -6.41 -5.89 -5.14 -4.19 -3.67 -3.84 -3.56 -3.55 -3.25 -2.75 -1.81 ! alanine before proline map C NH1 CT1 C NH1 CT1 C N 24 ! insertion 2 !-180 0.13 0.77 0.97 1.25 2.12 2.72 2.09 1.79 0.78 -0.69 1.00 -2.20 -4.83 -4.82 -4.91 -3.59 -2.77 -2.78 -2.45 -2.35 -2.34 -1.52 -0.95 -0.04 !-165 -0.13 1.38 1.58 1.87 2.40 2.49 2.44 1.93 1.09 0.64 0.26 -2.80 -4.01 -4.14 -3.42 -2.60 -2.30 -1.50 -1.10 -0.86 -0.64 -0.21 -1.08 -1.12 !-150 0.08 1.42 1.62 2.05 2.65 2.72 2.32 1.99 1.56 2.46 -0.23 -1.82 -2.58 -3.01 -2.55 -1.89 -1.35 -0.73 0.07 -0.23 -0.77 -1.28 -1.29 -0.82 !-135 0.93 1.52 2.24 2.55 3.11 2.92 2.46 2.19 2.06 1.85 0.12 -1.18 -2.00 -2.28 -1.96 -1.34 -0.93 0.02 0.31 -0.52 -1.15 -0.98 -0.57 -0.44 !-120 1.36 1.96 2.70 3.04 3.70 3.56 2.64 2.77 2.72 1.63 0.71 -0.79 -2.12 -2.63 -1.80 -0.43 -0.06 0.44 0.91 -0.55 -0.97 -0.86 -0.25 0.45 !-105 2.05 2.54 2.82 3.09 3.37 3.55 3.07 2.90 2.96 2.12 0.91 -0.82 -2.09 -2.24 -1.46 0.21 0.08 0.77 1.04 -0.12 -0.32 -0.16 0.31 0.73 !-90 1.45 2.75 2.74 3.16 3.45 3.34 3.18 3.90 3.34 2.44 0.91 -0.61 -1.51 -1.62 -0.96 -0.02 0.42 0.91 0.46 0.15 -0.07 0.02 0.28 0.75 !-75 1.38 3.35 2.35 3.06 3.81 3.70 3.58 4.21 3.54 1.69 0.10 -0.68 -0.12 -0.43 -0.60 0.23 0.42 0.30 0.55 0.19 -0.25 -0.19 -0.25 0.47 !-60 0.24 1.23 1.72 3.17 4.21 4.39 4.28 3.67 2.27 -0.48 -0.41 -0.04 -0.36 -0.82 -0.17 0.14 0.27 0.32 0.31 -0.67 -0.95 -1.53 -1.48 -0.20 !-45 -1.18 0.08 2.35 4.21 5.38 5.39 4.38 2.46 1.12 0.11 0.01 -0.15 -0.80 -0.58 0.08 0.27 -0.05 0.38 0.25 -0.89 -1.58 -1.95 -1.98 -2.00 !-30 -1.17 1.07 4.18 6.74 6.07 4.81 2.78 1.32 0.77 -0.01 0.28 -0.71 1.31 1.52 1.92 2.22 0.19 0.53 0.33 -1.60 -2.85 -3.55 -3.28 -2.66 !-15 0.29 5.59 3.73 3.22 3.27 2.52 1.59 1.38 0.86 0.66 1.62 0.85 0.51 0.74 1.02 1.62 -0.34 0.18 -0.61 -2.56 -3.79 -3.81 -3.16 -1.75 !0 2.83 0.79 0.32 0.48 0.63 0.98 1.24 1.67 1.65 2.52 1.61 0.78 0.12 0.07 0.12 -1.57 -1.21 -1.93 -2.60 -3.79 -3.93 -3.62 -2.68 -0.92 !15 -0.78 -1.91 -2.05 -1.85 -1.05 0.18 1.68 2.22 1.36 2.45 1.44 0.68 -0.24 -0.54 -0.79 -2.18 -3.21 -4.35 -3.94 -3.91 -3.46 -2.77 1.76 0.31 !30 -2.96 -3.48 -3.44 -2.40 -1.13 0.34 1.43 1.39 0.97 2.46 1.52 0.55 -0.41 -1.48 -3.58 -4.13 -4.56 -4.44 -3.58 -2.96 -1.96 -1.07 -1.60 -2.45 !45 -4.02 -3.84 -3.37 -2.33 -0.98 0.36 0.81 0.75 0.50 1.90 0.77 -0.42 -3.29 -3.91 -4.52 -4.89 -3.85 -4.15 -2.67 -2.37 -2.86 -3.42 -3.67 -3.60 !60 -3.35 -2.98 -2.32 -1.24 -0.26 0.72 0.67 0.44 2.40 1.63 -2.01 -3.31 -3.99 -4.53 -4.85 -3.77 -3.94 -3.89 -2.61 -3.51 -3.76 -3.64 -3.45 -3.34 !75 -2.25 -1.64 -1.01 0.04 0.64 0.82 0.52 -0.01 -0.37 -1.19 -2.39 -3.38 -4.50 -5.59 -5.51 -4.94 -3.83 -3.84 -3.70 -4.15 -4.17 -3.73 -3.74 -2.62 !90 -1.72 -1.18 -0.43 0.28 0.81 0.80 0.48 -0.34 -0.79 -1.77 -2.81 -3.80 -5.22 -6.28 -6.58 -5.64 -5.06 -4.02 -4.15 -4.47 -4.10 -3.77 -3.16 -2.65 !105 -1.85 -1.09 -0.45 0.13 1.01 0.88 0.49 -0.22 -0.86 -1.68 -3.01 -4.13 -5.99 -6.86 -6.83 -5.85 -3.86 -4.86 -4.91 -4.72 -4.60 -4.09 -3.27 -2.41 !120 -1.97 -1.12 -0.54 -0.15 0.76 1.04 0.76 0.31 -0.33 -1.87 -3.37 -5.01 -6.12 -7.05 -6.98 -3.70 -4.51 -5.09 -5.42 -4.85 -4.44 -4.00 -3.42 -2.75 !135 -2.11 -1.17 -0.32 -0.01 0.32 1.09 0.94 0.63 -0.17 -1.83 -3.47 -4.95 -6.11 -1.92 -4.05 -5.00 -5.00 -4.84 -4.89 -4.30 -4.49 -4.44 -4.16 -3.18 !150 -1.76 -0.40 0.02 0.36 0.63 1.26 1.36 0.95 -0.07 -1.48 -3.15 1.84 -1.76 -5.09 -5.74 -5.39 -4.78 -4.19 -4.12 -4.04 -4.13 -4.03 -4.03 -2.94 !165 -0.81 -0.07 0.38 0.54 1.28 1.64 1.70 1.52 0.63 -1.09 -2.74 -0.74 -4.56 -6.41 -5.89 -5.14 -4.19 -3.67 -3.84 -3.56 -3.55 -3.25 -2.75 -1.81 ! proline ! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map C N CP1 C N CP1 C NH1 24 ! phi = -180 2.973500 3.348200 3.062900 2.113400 1.040500 0.770600 0.785200 0.263300 -0.479000 -0.583000 -0.463800 -0.292600 0.000000 0.259100 0.177100 -0.151200 -0.173500 0.211700 0.348900 -0.135600 -0.950000 -1.256600 -0.292800 1.560000 ! phi = -165 5.674100 6.011400 5.562700 4.467300 3.390800 3.008800 2.848600 2.311200 1.661400 1.468400 1.142700 1.437400 2.113200 2.799500 2.989100 2.869000 3.016100 3.328500 3.232900 2.547600 1.647200 1.422700 2.517100 4.339800 ! phi = -150 6.752800 6.973200 6.444300 5.389800 4.438600 4.046000 3.832800 3.442400 3.303500 3.010000 2.838100 3.162200 3.778300 4.362800 4.603600 4.546200 4.702100 4.837200 4.549500 3.849600 3.099200 3.031800 4.060200 5.624800 ! phi = -135 7.627800 8.153400 7.342500 5.893500 4.799200 4.433400 4.551500 4.442800 2.222200 0.776300 0.790000 2.152300 3.932900 5.274900 5.830800 5.988600 5.588500 5.211000 4.918000 4.292100 3.495500 3.449800 4.617700 6.311700 ! phi = -120 8.115600 8.477200 7.754300 6.585000 5.537900 4.964300 4.929000 4.421200 2.336100 1.257800 1.769300 3.359900 5.018000 6.055500 6.217600 5.726100 5.512200 5.820200 5.716700 4.872300 4.066800 4.094600 5.284900 6.931500 ! phi = -105 9.249700 9.483000 8.668500 7.525300 7.003200 6.834600 6.822100 5.287600 3.320600 2.640300 3.464800 5.100300 6.537600 6.885600 5.842000 5.248700 5.540200 6.652400 7.196700 6.625400 5.710100 5.581700 6.651500 8.192800 ! phi = -90 9.335600 9.208000 8.564600 8.010200 7.885100 8.212200 8.737100 8.429100 7.306500 6.474200 6.651300 7.484700 8.195300 8.295000 7.407200 6.529900 6.242000 6.227500 6.347300 6.449700 6.404700 6.579300 7.391700 8.570700 ! phi = -75 10.955200 11.455400 11.173300 10.428700 10.062400 10.044500 9.279600 6.965100 5.361500 5.102700 6.267600 7.871600 8.009800 7.104500 6.616400 6.733700 7.504000 8.664700 9.282800 8.795900 7.872500 7.612400 8.498100 9.894000 ! phi = -60 8.422900 8.529200 8.608500 9.306400 10.239400 11.025900 11.510800 9.283500 7.566000 6.624600 7.038700 8.222400 8.786400 8.512000 8.103500 7.988200 8.192900 8.291000 8.055600 7.436800 6.651800 6.317000 6.802500 7.746300 ! phi = -45 6.913200 7.937400 8.610800 9.316600 9.388500 9.408400 8.828800 7.297900 5.456400 4.742700 5.793100 7.118800 7.565400 7.598500 7.438700 7.512500 7.878100 8.082200 7.642700 6.320500 4.680400 3.830500 4.215800 5.435200 ! phi = -30 5.466700 7.116000 8.908800 8.347200 7.413500 7.047000 6.031600 4.193100 2.674800 3.023700 4.485300 5.451700 6.214900 6.422600 6.229300 6.191100 6.488900 6.646400 5.833400 3.751300 1.719800 1.064900 1.955800 3.860800 ! phi = -15 3.061500 5.603800 12.179500 6.295200 5.323400 4.826500 3.705600 2.461500 2.291600 3.145900 3.562100 4.443600 5.337500 5.728800 5.694800 5.641600 5.943300 6.169000 4.759500 2.569400 1.357100 1.669800 3.212300 5.031900 ! phi = 0 8.085900 8.051100 5.023600 3.450800 2.836100 2.192500 1.566200 1.456300 2.039300 1.945200 2.188400 2.921300 3.467500 3.543500 3.374500 3.472300 4.069900 3.615600 2.082200 0.958600 0.792600 1.494200 2.794900 4.853100 ! phi = 15 6.639500 5.177400 3.252300 1.952700 1.078400 0.888300 1.505400 2.442300 2.178600 1.578600 1.777400 2.395400 2.820200 2.795200 2.662400 2.917100 2.562100 1.557900 1.322300 1.631400 2.051200 2.555600 3.039100 4.915000 ! phi = 30 7.548800 5.095500 2.747000 0.955200 0.444500 1.318700 2.733300 3.223200 2.565500 2.150900 2.394400 2.939300 3.266000 3.210000 3.113400 2.491300 0.978300 0.815300 1.522700 2.055600 2.199900 2.327600 3.474200 7.977800 ! phi = 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 75 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 90 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 105 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 120 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 135 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 150 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 165 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 !2 adjacent prolines ! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map C N CP1 C N CP1 C N 24 ! phi = -180 2.973500 3.348200 3.062900 2.113400 1.040500 0.770600 0.785200 0.263300 -0.479000 -0.583000 -0.463800 -0.292600 0.000000 0.259100 0.177100 -0.151200 -0.173500 0.211700 0.348900 -0.135600 -0.950000 -1.256600 -0.292800 1.560000 ! phi = -165 5.674100 6.011400 5.562700 4.467300 3.390800 3.008800 2.848600 2.311200 1.661400 1.468400 1.142700 1.437400 2.113200 2.799500 2.989100 2.869000 3.016100 3.328500 3.232900 2.547600 1.647200 1.422700 2.517100 4.339800 ! phi = -150 6.752800 6.973200 6.444300 5.389800 4.438600 4.046000 3.832800 3.442400 3.303500 3.010000 2.838100 3.162200 3.778300 4.362800 4.603600 4.546200 4.702100 4.837200 4.549500 3.849600 3.099200 3.031800 4.060200 5.624800 ! phi = -135 7.627800 8.153400 7.342500 5.893500 4.799200 4.433400 4.551500 4.442800 2.222200 0.776300 0.790000 2.152300 3.932900 5.274900 5.830800 5.988600 5.588500 5.211000 4.918000 4.292100 3.495500 3.449800 4.617700 6.311700 ! phi = -120 8.115600 8.477200 7.754300 6.585000 5.537900 4.964300 4.929000 4.421200 2.336100 1.257800 1.769300 3.359900 5.018000 6.055500 6.217600 5.726100 5.512200 5.820200 5.716700 4.872300 4.066800 4.094600 5.284900 6.931500 ! phi = -105 9.249700 9.483000 8.668500 7.525300 7.003200 6.834600 6.822100 5.287600 3.320600 2.640300 3.464800 5.100300 6.537600 6.885600 5.842000 5.248700 5.540200 6.652400 7.196700 6.625400 5.710100 5.581700 6.651500 8.192800 ! phi = -90 9.335600 9.208000 8.564600 8.010200 7.885100 8.212200 8.737100 8.429100 7.306500 6.474200 6.651300 7.484700 8.195300 8.295000 7.407200 6.529900 6.242000 6.227500 6.347300 6.449700 6.404700 6.579300 7.391700 8.570700 ! phi = -75 10.955200 11.455400 11.173300 10.428700 10.062400 10.044500 9.279600 6.965100 5.361500 5.102700 6.267600 7.871600 8.009800 7.104500 6.616400 6.733700 7.504000 8.664700 9.282800 8.795900 7.872500 7.612400 8.498100 9.894000 ! phi = -60 8.422900 8.529200 8.608500 9.306400 10.239400 11.025900 11.510800 9.283500 7.566000 6.624600 7.038700 8.222400 8.786400 8.512000 8.103500 7.988200 8.192900 8.291000 8.055600 7.436800 6.651800 6.317000 6.802500 7.746300 ! phi = -45 6.913200 7.937400 8.610800 9.316600 9.388500 9.408400 8.828800 7.297900 5.456400 4.742700 5.793100 7.118800 7.565400 7.598500 7.438700 7.512500 7.878100 8.082200 7.642700 6.320500 4.680400 3.830500 4.215800 5.435200 ! phi = -30 5.466700 7.116000 8.908800 8.347200 7.413500 7.047000 6.031600 4.193100 2.674800 3.023700 4.485300 5.451700 6.214900 6.422600 6.229300 6.191100 6.488900 6.646400 5.833400 3.751300 1.719800 1.064900 1.955800 3.860800 ! phi = -15 3.061500 5.603800 12.179500 6.295200 5.323400 4.826500 3.705600 2.461500 2.291600 3.145900 3.562100 4.443600 5.337500 5.728800 5.694800 5.641600 5.943300 6.169000 4.759500 2.569400 1.357100 1.669800 3.212300 5.031900 ! phi = 0 8.085900 8.051100 5.023600 3.450800 2.836100 2.192500 1.566200 1.456300 2.039300 1.945200 2.188400 2.921300 3.467500 3.543500 3.374500 3.472300 4.069900 3.615600 2.082200 0.958600 0.792600 1.494200 2.794900 4.853100 ! phi = 15 6.639500 5.177400 3.252300 1.952700 1.078400 0.888300 1.505400 2.442300 2.178600 1.578600 1.777400 2.395400 2.820200 2.795200 2.662400 2.917100 2.562100 1.557900 1.322300 1.631400 2.051200 2.555600 3.039100 4.915000 ! phi = 30 7.548800 5.095500 2.747000 0.955200 0.444500 1.318700 2.733300 3.223200 2.565500 2.150900 2.394400 2.939300 3.266000 3.210000 3.113400 2.491300 0.978300 0.815300 1.522700 2.055600 2.199900 2.327600 3.474200 7.977800 ! phi = 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 75 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 90 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 105 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 120 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 135 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 150 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! phi = 165 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ! glycine map ! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map C NH1 CT2 C NH1 CT2 C NH1 24 ! phi = -180 0.235350 0.182300 0.177200 0.396800 0.859400 1.489700 2.092500 2.297700 1.808600 0.696200 -0.563300 -1.432700 -1.015100 1.426300 -0.564300 0.696200 1.808200 2.301700 2.092600 1.489100 0.859500 0.396900 0.176900 0.182400 ! phi = -165 0.020100 -0.203800 -0.269700 0.014200 0.620800 1.392400 2.046200 2.188200 1.683900 0.688500 -0.373700 -0.703500 0.837800 3.704000 -0.730100 0.594100 1.713100 2.205800 2.026400 1.529800 1.027400 0.623800 0.348400 0.182800 ! phi = -150 -0.533600 -0.807400 -0.804600 -0.379800 0.365300 1.168000 1.641000 1.618100 1.302200 0.615100 0.065700 0.738500 2.959500 -2.036600 -0.934600 0.407900 1.517000 1.984800 1.833100 1.435200 0.995600 0.562200 0.150600 -0.209000 ! phi = -135 -1.208500 -1.429400 -1.319200 -0.817500 -0.112400 0.454400 0.737600 0.879300 0.850100 0.670300 0.943500 -2.651200 -2.829400 -2.199100 -1.065700 0.279600 1.322000 1.668300 1.521300 1.193900 0.765300 0.246000 -0.315500 -0.823200 ! phi = -120 -1.789100 -1.965500 -1.860700 -1.447900 -0.896500 -0.401000 -0.015100 0.321300 0.634600 0.976300 -1.977500 -2.883200 -2.848500 -2.137900 -0.960300 0.308700 1.098100 1.245300 1.133600 0.881800 0.448200 -0.153900 -0.823700 -1.404300 ! phi = -105 -2.246700 -2.487000 -2.473700 -2.135600 -1.577700 -0.980600 -0.429100 0.144700 0.734000 -0.918300 -2.299200 -2.882200 -2.668600 -1.847100 -0.719800 0.107000 0.496000 0.553500 0.584300 0.494000 0.098300 -0.529800 -1.237900 -1.840100 ! phi = -90 -2.851100 -3.181100 -3.199500 -2.785300 -2.054300 -1.242900 -0.476500 0.288100 -0.045300 -1.470600 -2.558800 -2.869400 -2.450300 -1.582200 -0.930800 -0.426400 -0.022700 0.000000 -0.097400 -0.136100 -0.439600 -1.038600 -1.741000 -2.373200 ! phi = -75 -3.961800 -4.268200 -4.109000 -3.364700 -2.252200 -1.140400 -0.209800 0.487300 -0.746200 -2.127700 -2.932100 -2.898500 -2.247900 -1.730400 -1.177200 -0.448200 0.034900 -0.073300 -0.531600 -0.933300 -1.360700 -2.009200 -2.745700 -3.424900 ! phi = -60 -5.408000 -5.355100 -4.640100 -3.283200 -1.710200 -0.423800 0.354400 -0.103700 -1.577700 -2.828300 -3.151200 -2.649200 -2.183000 -1.761200 -0.981700 -0.174700 0.262600 0.039200 -0.663000 -1.530700 -2.478200 -3.465600 -4.334200 -5.011200 ! phi = -45 -6.093200 -5.298400 -3.816620 -1.922530 -0.196160 0.768200 0.568500 -0.831300 -2.343900 -3.037100 -2.663700 -2.191100 -2.022900 -1.438500 -0.649000 0.077000 0.441500 0.257500 -0.491100 -1.820600 -3.473100 -4.895200 -5.790700 -6.205900 ! phi = -30 -5.258225 -3.675795 -1.631110 0.430085 1.496470 0.318200 -0.555100 -1.695500 -2.434200 -2.192600 -1.691300 -1.890000 -1.708500 -1.206300 -0.567400 0.054300 0.497200 0.599600 -0.171000 -2.137600 -4.237000 -5.584100 -6.135100 -6.067000 ! phi = -15 -3.161820 -0.902080 1.432450 -1.452885 -1.560780 -1.665600 -1.783100 -1.755100 -1.329300 -0.731100 -1.317000 -1.662800 -1.601200 -1.294900 -0.817300 -0.197100 0.549500 0.850400 -0.689700 -2.819900 -4.393000 -5.111500 -5.205690 -4.654785 ! phi = 0 0.034035 -2.349860 -3.412065 -3.620070 -3.450950 -2.875650 -1.787800 -0.541250 0.410450 -0.372500 -1.126850 -1.498450 -1.608700 -1.498450 -1.126850 -0.372500 0.410450 -0.541250 -1.787800 -2.875650 -3.450950 -3.620070 -3.412065 -2.349860 ! phi = 15 -3.162345 -4.654785 -5.205690 -5.111500 -4.393000 -2.819900 -0.689700 0.850400 0.549500 -0.197100 -0.817300 -1.294900 -1.601200 -1.662800 -1.317000 -0.731100 -1.329300 -1.755100 -1.783100 -1.665600 -1.560780 -1.452885 1.432450 -0.902080 ! phi = 30 -5.258220 -6.067000 -6.135100 -5.584100 -4.237000 -2.137600 -0.171000 0.599600 0.497200 0.054300 -0.567400 -1.206300 -1.708500 -1.890000 -1.691300 -2.192600 -2.434200 -1.695500 -0.555100 0.318200 1.496470 0.430085 -1.631110 -3.675795 ! phi = 45 -6.093300 -6.205900 -5.790700 -4.895200 -3.473100 -1.820600 -0.491100 0.257500 0.441500 0.077000 -0.649000 -1.438500 -2.022900 -2.191100 -2.663700 -3.037100 -2.343900 -0.831300 0.568500 0.768200 -0.196160 -1.922530 -3.816620 -5.298400 ! phi = 60 -5.407500 -5.011200 -4.334200 -3.465600 -2.478200 -1.530700 -0.663000 0.039200 0.262600 -0.174700 -0.981700 -1.761200 -2.183000 -2.649200 -3.151200 -2.828300 -1.577700 -0.103700 0.354400 -0.423800 -1.710200 -3.283200 -4.640100 -5.355100 ! phi = 75 -3.961900 -3.424900 -2.745700 -2.009200 -1.360700 -0.933300 -0.531600 -0.073300 0.034900 -0.448200 -1.177200 -1.730400 -2.247900 -2.898500 -2.932100 -2.127700 -0.746200 0.487300 -0.209800 -1.140400 -2.252200 -3.364700 -4.109000 -4.268200 ! phi = 90 -2.854500 -2.373200 -1.741000 -1.038600 -0.439600 -0.136100 -0.097400 0.000000 -0.022700 -0.426400 -0.930800 -1.582200 -2.450300 -2.869400 -2.558800 -1.470600 -0.045300 0.288100 -0.476500 -1.242900 -2.054300 -2.785300 -3.199500 -3.181100 ! phi = 105 -2.246400 -1.840100 -1.237900 -0.529800 0.098300 0.494000 0.584300 0.553500 0.496000 0.107000 -0.719800 -1.847100 -2.668600 -2.882200 -2.299200 -0.918300 0.734000 0.144700 -0.429100 -0.980600 -1.577700 -2.135600 -2.473700 -2.487000 ! phi = 120 -1.788800 -1.404300 -0.823700 -0.153900 0.448200 0.881800 1.133600 1.245300 1.098100 0.308700 -0.960300 -2.137900 -2.848500 -2.883200 -1.977500 0.976300 0.634600 0.321300 -0.015100 -0.401000 -0.896500 -1.447900 -1.860700 -1.965500 ! phi = 135 -1.208900 -0.823200 -0.315500 0.246000 0.765300 1.193900 1.521300 1.668300 1.322000 0.279600 -1.065700 -2.199100 -2.829400 -2.651200 0.943500 0.670300 0.850100 0.879300 0.737600 0.454400 -0.112400 -0.817500 -1.319200 -1.429400 ! phi = 150 -0.533400 -0.209000 0.150600 0.562200 0.995600 1.435200 1.833100 1.984800 1.517000 0.407900 -0.934600 -2.036600 2.959500 0.738500 0.065700 0.615100 1.302200 1.618100 1.641000 1.168000 0.365300 -0.379800 -0.804600 -0.807400 ! phi = 165 0.019900 0.182800 0.348400 0.623800 1.027400 1.529800 2.026400 2.205800 1.713100 0.594100 -0.730100 3.704000 0.837800 -0.703500 -0.373700 0.688500 1.683900 2.188200 2.046200 1.392400 0.620800 0.014200 -0.269700 -0.203800 ! glycine before proline map: use glycine map ! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map C NH1 CT2 C NH1 CT2 C N 24 ! phi = -180 0.235350 0.182300 0.177200 0.396800 0.859400 1.489700 2.092500 2.297700 1.808600 0.696200 -0.563300 -1.432700 -1.015100 1.426300 -0.564300 0.696200 1.808200 2.301700 2.092600 1.489100 0.859500 0.396900 0.176900 0.182400 ! phi = -165 0.020100 -0.203800 -0.269700 0.014200 0.620800 1.392400 2.046200 2.188200 1.683900 0.688500 -0.373700 -0.703500 0.837800 3.704000 -0.730100 0.594100 1.713100 2.205800 2.026400 1.529800 1.027400 0.623800 0.348400 0.182800 ! phi = -150 -0.533600 -0.807400 -0.804600 -0.379800 0.365300 1.168000 1.641000 1.618100 1.302200 0.615100 0.065700 0.738500 2.959500 -2.036600 -0.934600 0.407900 1.517000 1.984800 1.833100 1.435200 0.995600 0.562200 0.150600 -0.209000 ! phi = -135 -1.208500 -1.429400 -1.319200 -0.817500 -0.112400 0.454400 0.737600 0.879300 0.850100 0.670300 0.943500 -2.651200 -2.829400 -2.199100 -1.065700 0.279600 1.322000 1.668300 1.521300 1.193900 0.765300 0.246000 -0.315500 -0.823200 ! phi = -120 -1.789100 -1.965500 -1.860700 -1.447900 -0.896500 -0.401000 -0.015100 0.321300 0.634600 0.976300 -1.977500 -2.883200 -2.848500 -2.137900 -0.960300 0.308700 1.098100 1.245300 1.133600 0.881800 0.448200 -0.153900 -0.823700 -1.404300 ! phi = -105 -2.246700 -2.487000 -2.473700 -2.135600 -1.577700 -0.980600 -0.429100 0.144700 0.734000 -0.918300 -2.299200 -2.882200 -2.668600 -1.847100 -0.719800 0.107000 0.496000 0.553500 0.584300 0.494000 0.098300 -0.529800 -1.237900 -1.840100 ! phi = -90 -2.851100 -3.181100 -3.199500 -2.785300 -2.054300 -1.242900 -0.476500 0.288100 -0.045300 -1.470600 -2.558800 -2.869400 -2.450300 -1.582200 -0.930800 -0.426400 -0.022700 0.000000 -0.097400 -0.136100 -0.439600 -1.038600 -1.741000 -2.373200 ! phi = -75 -3.961800 -4.268200 -4.109000 -3.364700 -2.252200 -1.140400 -0.209800 0.487300 -0.746200 -2.127700 -2.932100 -2.898500 -2.247900 -1.730400 -1.177200 -0.448200 0.034900 -0.073300 -0.531600 -0.933300 -1.360700 -2.009200 -2.745700 -3.424900 ! phi = -60 -5.408000 -5.355100 -4.640100 -3.283200 -1.710200 -0.423800 0.354400 -0.103700 -1.577700 -2.828300 -3.151200 -2.649200 -2.183000 -1.761200 -0.981700 -0.174700 0.262600 0.039200 -0.663000 -1.530700 -2.478200 -3.465600 -4.334200 -5.011200 ! phi = -45 -6.093200 -5.298400 -3.816620 -1.922530 -0.196160 0.768200 0.568500 -0.831300 -2.343900 -3.037100 -2.663700 -2.191100 -2.022900 -1.438500 -0.649000 0.077000 0.441500 0.257500 -0.491100 -1.820600 -3.473100 -4.895200 -5.790700 -6.205900 ! phi = -30 -5.258225 -3.675795 -1.631110 0.430085 1.496470 0.318200 -0.555100 -1.695500 -2.434200 -2.192600 -1.691300 -1.890000 -1.708500 -1.206300 -0.567400 0.054300 0.497200 0.599600 -0.171000 -2.137600 -4.237000 -5.584100 -6.135100 -6.067000 ! phi = -15 -3.161820 -0.902080 1.432450 -1.452885 -1.560780 -1.665600 -1.783100 -1.755100 -1.329300 -0.731100 -1.317000 -1.662800 -1.601200 -1.294900 -0.817300 -0.197100 0.549500 0.850400 -0.689700 -2.819900 -4.393000 -5.111500 -5.205690 -4.654785 ! phi = 0 0.034035 -2.349860 -3.412065 -3.620070 -3.450950 -2.875650 -1.787800 -0.541250 0.410450 -0.372500 -1.126850 -1.498450 -1.608700 -1.498450 -1.126850 -0.372500 0.410450 -0.541250 -1.787800 -2.875650 -3.450950 -3.620070 -3.412065 -2.349860 ! phi = 15 -3.162345 -4.654785 -5.205690 -5.111500 -4.393000 -2.819900 -0.689700 0.850400 0.549500 -0.197100 -0.817300 -1.294900 -1.601200 -1.662800 -1.317000 -0.731100 -1.329300 -1.755100 -1.783100 -1.665600 -1.560780 -1.452885 1.432450 -0.902080 ! phi = 30 -5.258220 -6.067000 -6.135100 -5.584100 -4.237000 -2.137600 -0.171000 0.599600 0.497200 0.054300 -0.567400 -1.206300 -1.708500 -1.890000 -1.691300 -2.192600 -2.434200 -1.695500 -0.555100 0.318200 1.496470 0.430085 -1.631110 -3.675795 ! phi = 45 -6.093300 -6.205900 -5.790700 -4.895200 -3.473100 -1.820600 -0.491100 0.257500 0.441500 0.077000 -0.649000 -1.438500 -2.022900 -2.191100 -2.663700 -3.037100 -2.343900 -0.831300 0.568500 0.768200 -0.196160 -1.922530 -3.816620 -5.298400 ! phi = 60 -5.407500 -5.011200 -4.334200 -3.465600 -2.478200 -1.530700 -0.663000 0.039200 0.262600 -0.174700 -0.981700 -1.761200 -2.183000 -2.649200 -3.151200 -2.828300 -1.577700 -0.103700 0.354400 -0.423800 -1.710200 -3.283200 -4.640100 -5.355100 ! phi = 75 -3.961900 -3.424900 -2.745700 -2.009200 -1.360700 -0.933300 -0.531600 -0.073300 0.034900 -0.448200 -1.177200 -1.730400 -2.247900 -2.898500 -2.932100 -2.127700 -0.746200 0.487300 -0.209800 -1.140400 -2.252200 -3.364700 -4.109000 -4.268200 ! phi = 90 -2.854500 -2.373200 -1.741000 -1.038600 -0.439600 -0.136100 -0.097400 0.000000 -0.022700 -0.426400 -0.930800 -1.582200 -2.450300 -2.869400 -2.558800 -1.470600 -0.045300 0.288100 -0.476500 -1.242900 -2.054300 -2.785300 -3.199500 -3.181100 ! phi = 105 -2.246400 -1.840100 -1.237900 -0.529800 0.098300 0.494000 0.584300 0.553500 0.496000 0.107000 -0.719800 -1.847100 -2.668600 -2.882200 -2.299200 -0.918300 0.734000 0.144700 -0.429100 -0.980600 -1.577700 -2.135600 -2.473700 -2.487000 ! phi = 120 -1.788800 -1.404300 -0.823700 -0.153900 0.448200 0.881800 1.133600 1.245300 1.098100 0.308700 -0.960300 -2.137900 -2.848500 -2.883200 -1.977500 0.976300 0.634600 0.321300 -0.015100 -0.401000 -0.896500 -1.447900 -1.860700 -1.965500 ! phi = 135 -1.208900 -0.823200 -0.315500 0.246000 0.765300 1.193900 1.521300 1.668300 1.322000 0.279600 -1.065700 -2.199100 -2.829400 -2.651200 0.943500 0.670300 0.850100 0.879300 0.737600 0.454400 -0.112400 -0.817500 -1.319200 -1.429400 ! phi = 150 -0.533400 -0.209000 0.150600 0.562200 0.995600 1.435200 1.833100 1.984800 1.517000 0.407900 -0.934600 -2.036600 2.959500 0.738500 0.065700 0.615100 1.302200 1.618100 1.641000 1.168000 0.365300 -0.379800 -0.804600 -0.807400 ! phi = 165 0.019900 0.182800 0.348400 0.623800 1.027400 1.529800 2.026400 2.205800 1.713100 0.594100 -0.730100 3.704000 0.837800 -0.703500 -0.373700 0.688500 1.683900 2.188200 2.046200 1.392400 0.620800 0.014200 -0.269700 -0.203800 NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch - cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 !adm jr., 2013 correction ! !V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] ! !epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) !Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j ! !atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 ! !carbons C 0.000000 -0.110000 2.000000 ! ALLOW PEP POL ARO ! NMA pure solvent, adm jr., 3/3/93 CA 0.000000 -0.070000 1.992400 ! ALLOW ARO ! benzene (JES) CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO ! adm jr. 3/3/92, acetic acid heat of solvation CD 0.000000 -0.070000 2.000000 ! ALLOW POL ! adm jr. 3/19/92, acetate a.i. and dH of solvation CE1 0.000000 -0.068000 2.090000 ! ! for propene, yin/adm jr., 12/95 CE2 0.000000 -0.064000 2.080000 ! ! for ethene, yin/adm jr., 12/95 CP1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CP2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CP3 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 CPH1 0.000000 -0.050000 1.800000 ! ALLOW ARO ! adm jr., 10/23/91, imidazole solvation and sublimation CPH2 0.000000 -0.050000 1.800000 ! ALLOW ARO ! adm jr., 10/23/91, imidazole solvation and sublimation CS 0.000000 -0.110000 2.200000 ! ALLOW SUL ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 CPT 0.000000 -0.099000 1.860000 ! atm, indole vaporization 5/05 CY 0.000000 -0.073000 1.990000 ! atm, indole vaporization 5/05 CAI 0.000000 -0.073000 1.990000 ! atm, indole vaporization 5/05 ! TRP, JWK 08/29/89 !new alkanes atoms types for conversion to new LJ parameters for c27 CT 0.0 -0.0200 2.275 0.0 -0.01 1.9 ! CT1 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane, 4/07, viv and adm jr. CT2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. CT2A 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! from CT2 (GLU, HSP), 05282010, zhu CT3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. ! hydrogens H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC ! same as TIP3P hydrogen, adm jr., 7/20/89 HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 HB1 0.000000 -0.022000 1.320000 ! ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 HB2 0.000000 -0.028000 1.340000 ! ! Yin and MacKerell, adm jr., 5/30/02 HE1 0.000000 -0.031000 1.250000 ! ! for propene, yin/adm jr., 12/95 HE2 0.000000 -0.026000 1.260000 ! ! for ethene, yin/adm jr., 12/95 !HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 HC 0.000000 -0.046000 0.224500 ! ALLOW POL ! new, small polar Hydrogen, see also adm jr. JG 8/27/89 HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 ! ALLOW ARO ! JES 8/25/89 values from Jorgensen fit to hydration energy HR1 0.000000 -0.046000 0.900000 ! ALLOW ARO ! adm jr., 6/27/90, his HR2 0.000000 -0.046000 0.700000 ! ALLOW ARO ! adm jr., 6/27/90, his HR3 0.000000 -0.007800 1.468000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params HS 0.000000 -0.100000 0.450000 ! ALLOW SUL ! methanethiol pure solvent, adm jr., 6/22/92 !new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str) HA1 0.0 -0.045 1.3400 ! alkane, viv and adm jr., 4/07 HA2 0.0 -0.034 1.3400 ! alkane, viv and adm jr., 4/07 HA3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98 !nitrogens N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NC2 0.000000 -0.200000 1.850000 ! ALLOW POL ! JG 8/27/89; note: NH1 in ARG was changed to NC2. NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 ! ALLOW PEP POL ARO ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) NH2 0.000000 -0.200000 1.850000 ! ALLOW POL ! adm jr. NH3 0.000000 -0.200000 1.850000 ! ALLOW POL ! adm jr. NP 0.000000 -0.200000 1.850000 ! ALLOW PRO ! N-terminal proline; from 6-31g* +ProNH2 RLD 9/28/90 NR1 0.000000 -0.200000 1.850000 ! ALLOW ARO ! His, adm jr., 9/4/89 NR2 0.000000 -0.200000 1.850000 ! ALLOW ARO ! His, adm jr., 9/4/89 NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO ! His, adm jr., 9/4/89 NY 0.000000 -0.200000 1.850000 ! atm, indole vaporization 5/05 ! oxygens O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) OB 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL ARO ! adm jr., 10/17/90, acetic acid carbonyl O OC 0.000000 -0.120000 1.700000 ! ALLOW POL ION ! JG 8/27/89 OH1 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P) OS 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO ! adm jr. 9/17/90, avoid O* wildcard ! sulfurs S 0.000000 -0.450000 2.000000 ! ALLOW SUL ION ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent SM 0.000000 -0.380000 1.975000 ! ALLOW SUL ION ! adm jr., 3/3/92, dimethyldisulphide pure solvent SS 0.000000 -0.470000 2.200000 ! ALLOW SUL ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 NBFIX ! Emin Rmin ! (kcal/mol) (A) NC2 OC -0.154919 3.637 ! From osmotic pressure calibration HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use ! READ PARAM APPEND CARD ! to append hbond parameters from the file: par_hbond.inp END