REMARKS AUTOMATICALLY CONVERTED FROM FILE charmm/par_all22_prot_lipid.inp REMARKS FILENAME="par_all22_prot_lipid.xplor" SET ECHO=FALSE END { >>>>>>>>>>>> Combined Parameter File for Proteins <<<<<<<<<<<<< } { >>>>>>>>>>>>>>>>>>>>>>>> and Lipids <<<<<<<<<<<<<<<<<<<<<<<<<<< } { >>>>>>>>>>>>>>>>> Using All Hydrogens (ALLH) <<<<<<<<<<<<<<<<<< } { >>>>>>>>>>>>>>>>>>>>> January 1996 <<<<<<<<<<<<<<<<<<<<<<<<<<<< } { >>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<< } { >>>>>> 410-706-7442 or email: alex,mmiris.ab.umd.edu <<<<<<<<< } { These files are a beta release; additional parameter development } { and testing may lead to alteration of the contents. } BOND C C 600.000 1.3350 ! ALLOW ARO HEM ! Heme vinyl substituent (KK, from propene (JCS)) BOND CA CA 305.000 1.3750 ! ALLOW ARO ! benzene, JES 8/25/89 BOND CE1 CE1 440.000 1.3400 ! ! for butene; from propene, yin/adm jr., 12/95 BOND CE1 CE2 500.000 1.3420 ! ! for propene, yin/adm jr., 12/95 BOND CE1 CT2 365.000 1.5020 ! ! for butene; from propene, yin/adm jr., 12/95 BOND CE1 CT3 383.000 1.5040 ! ! for butene, yin/adm jr., 12/95 BOND CE2 CE2 510.000 1.3300 ! ! for ethene, yin/adm jr., 12/95 BOND CP1 C 250.000 1.4900 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND CP1 CC 250.000 1.4900 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND CP1 CD 200.000 1.4900 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND CP2 CP1 222.500 1.5270 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND CP2 CP2 222.500 1.5370 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND CP3 CP2 222.500 1.5370 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND CPB C 450.000 1.3800 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) BOND CPB CPA 299.800 1.4432 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) BOND CPB CPB 340.700 1.3464 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) BOND CPH1 CPH1 410.000 1.3600 ! ALLOW ARO ! histidine, adm jr., 6/27/90 BOND CPM CPA 360.000 1.3716 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) BOND CPT CA 305.000 1.3680 ! ALLOW ARO ! adm jr., 12/30/91, for jwk BOND CPT CPT 360.000 1.4000 ! ALLOW ARO !adm jr., 12/30/91, for jwk BOND CT1 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) BOND CT1 CC 200.000 1.5220 ! ALLOW POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters BOND CT1 CD 200.000 1.5220 ! ALLOW POL ! adm jr. 5/02/91, acetic acid pure solvent BOND CT1 CT1 222.500 1.5000 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 BOND CT2 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) BOND CT2 CA 230.000 1.4900 ! ALLOW ALI ARO ! phe,tyr, JES 8/25/89 BOND CT2 CC 200.000 1.5220 ! ALLOW POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters BOND CT2 CD 200.000 1.5220 ! ALLOW POL ! adm jr. 5/02/91, acetic acid pure solvent BOND CT2 CPB 230.000 1.4900 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) BOND CT2 CPH1 229.630 1.5000 ! ALLOW ARO ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals BOND CT2 CT1 222.500 1.5380 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 BOND CT2 CT2 222.500 1.5300 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 BOND CT3 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) BOND CT3 CA 230.000 1.4900 ! ALLOW ALI ARO ! toluene, adm jr. 3/7/92 BOND CT3 CC 200.000 1.5220 ! ALLOW POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters BOND CT3 CD 200.000 1.5220 ! ALLOW POL ! adm jr. 5/02/91, acetic acid pure solvent BOND CT3 CPB 230.000 1.4900 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) BOND CT3 CPH1 229.630 1.5000 ! ALLOW ARO ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals BOND CT3 CS 190.000 1.5310 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 BOND CT3 CT1 222.500 1.5380 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 BOND CT3 CT2 222.500 1.5280 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 BOND CT3 CT3 222.500 1.5300 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 BOND CY CA 350.000 1.3650 ! ALLOW ARO !adm jr., 5/08/91, indole CCDB structure search BOND CY CPT 350.000 1.4400 ! ALLOW ARO !adm jr., 12/30/91, for jwk BOND CY CT2 230.000 1.5100 ! ALLOW ARO !JWK Kb from alkane freq.. b0 from TRP crystal BOND FE CM 258.000 1.9000 ! ALLOW HEM ! Heme (6-liganded): CO ligand (KK 05/13/91) BOND FE CPM 0.000 3.3814 ! ALLOW HEM ! Heme (6-liganded): for "ic para" only (KK 05/13/91) BOND H CD 330.000 1.1100 ! ALLOW PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent BOND HA C 330.000 1.1000 ! ALLOW ARO HEM ! Heme vinyl substituent (KK, from propene (JCS)) BOND HA CA 340.000 1.0830 ! ALLOW ARO ! trp, adm jr., 10/02/89 BOND HA CC 317.130 1.1000 ! ALLOW POL ! adm jr., 5/13/91, formamide geometry and vibrations BOND HA CP2 309.000 1.1110 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND HA CP3 309.000 1.1110 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND HA CPM 367.600 1.0900 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) BOND HA CS 300.000 1.1110 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 BOND HA CT1 309.000 1.1110 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 BOND HA CT2 309.000 1.1110 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 BOND HA CT3 322.000 1.1110 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 BOND HA CY 330.000 1.0800 ! ALLOW ARO ! JWK 05/14/91 new r0 from indole BOND HA1 CE1 360.500 1.1000 ! ! for propene, yin/adm jr., 12/95 BOND HA2 CE2 365.000 1.1000 ! ! for ethene, yin/adm jr., 12/95 BOND HB CP1 330.000 1.0800 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND HB CT1 330.000 1.0800 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) BOND HB CT2 330.000 1.0800 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) BOND HB CT3 330.000 1.0800 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) BOND HP CA 340.000 1.0800 ! ALLOW ARO ! phe,tyr JES 8/25/89 BOND HP CY 350.000 1.0800 ! ALLOW ARO !adm jr., 12/30/91, for jwk BOND HR1 CPH1 375.000 1.0830 ! ALLOW ARO ! his, adm jr., 6/27/90 BOND HR1 CPH2 340.000 1.0900 ! ALLOW ARO ! his, adm jr., 6/28/29 BOND HR2 CPH2 333.000 1.0700 ! ALLOW ARO ! his, adm jr., 6/27/90 BOND HR3 CPH1 365.000 1.0830 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params BOND HT HT 0.000 1.5139 ! ALLOW WAT ! FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM) BOND N C 260.000 1.3000 ! ALLOW PEP POL ARO PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND N CP1 320.000 1.4340 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND N CP3 320.000 1.4550 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND NC2 C 463.000 1.3650 ! ALLOW PEP POL ARO ! 403.0->463.0, 1.305->1.365 guanidinium (KK) BOND NC2 CT2 261.000 1.4900 ! ALLOW ALI POL ! arg, (DS) BOND NC2 CT3 261.000 1.4900 ! ALLOW ALI POL ! methylguanidinium, adm jr., 3/26/92 BOND NC2 HC 455.000 1.0000 ! ALLOW POL ! 405.0->455.0 GUANIDINIUM (KK) BOND NH1 C 370.000 1.3450 ! ALLOW PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) BOND NH1 CT1 320.000 1.4300 ! ALLOW ALI PEP POL ARO ! NMA Gas & Liquid Phase IR Spectra (LK) BOND NH1 CT2 320.000 1.4300 ! ALLOW ALI PEP POL ARO ! NMA Gas & Liquid Phase IR Spectra (LK) BOND NH1 CT3 320.000 1.4300 ! ALLOW ALI PEP POL ARO ! NMA Gas & Liquid Phase IR Spectra (LK) BOND NH1 H 440.000 0.9970 ! ALLOW PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) BOND NH1 HC 405.000 0.9800 ! ALLOW PEP POL ARO ! (DS) BOND NH2 CC 430.000 1.3600 ! ALLOW PEP POL ARO ! adm jr. 4/10/91, acetamide BOND NH2 CT3 240.000 1.4550 ! ALLOW POL ! methylamine geom/freq, adm jr., 6/2/92 BOND NH2 H 480.000 1.0000 ! ALLOW POL ! adm jr. 8/13/90 acetamide geometry and vibrations BOND NH2 HC 460.000 1.0000 ! ALLOW POL ! methylamine geom/freq, adm jr., 6/2/92 BOND NH3 CT1 200.000 1.4800 ! ALLOW ALI POL ! new stretch and bend; methylammonium (KK 03/10/92) BOND NH3 CT2 200.000 1.4800 ! ALLOW ALI POL ! new stretch and bend; methylammonium (KK 03/10/92) BOND NH3 CT3 200.000 1.4800 ! ALLOW ALI POL ! new stretch and bend; methylammonium (KK 03/10/92) BOND NH3 HC 403.000 1.0400 ! ALLOW POL ! new stretch and bend; methylammonium (KK 03/10/92) BOND NP CP1 320.000 1.4850 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND NP CP3 320.000 1.5020 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND NP HC 460.000 1.0060 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 BOND NPH CPA 377.200 1.3757 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) BOND NPH FE 270.200 1.9580 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) BOND NR1 CPH1 400.000 1.3800 ! ALLOW ARO ! his, ADM JR., 7/20/89 BOND NR1 CPH2 400.000 1.3600 ! ALLOW ARO ! his, ADM JR., 7/20/89 BOND NR1 H 466.000 1.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 BOND NR2 CPH1 400.000 1.3800 ! ALLOW ARO ! his, ADM JR., 7/20/89 BOND NR2 CPH2 400.000 1.3200 ! ALLOW ARO ! his, ADM JR., 7/20/89 BOND NR2 FE 65.000 2.2000 ! ALLOW HEM ! Heme (6-liganded): His ligand (KK 05/13/91) BOND NR3 CPH1 380.000 1.3700 ! ALLOW ARO ! his, adm jr., 6/28/90 BOND NR3 CPH2 380.000 1.3200 ! ALLOW ARO ! his, adm jr., 6/27/90 BOND NR3 H 453.000 1.0000 ! ALLOW ARO ! his, adm jr., 6/27/90 BOND NY CA 270.000 1.3700 ! ALLOW ARO !adm jr., 12/30/91, for jwk BOND NY CPT 270.000 1.3750 ! ALLOW ARO !adm jr., 12/30/91, for jwk BOND NY H 465.000 0.9760 ! ALLOW ARO ! indole JWK 08/28/89 BOND O C 620.000 1.2300 ! ALLOW PEP POL ARO ! Peptide geometry, condensed phase (LK) BOND O CC 650.000 1.2300 ! ALLOW PEP POL ARO ! adm jr. 4/10/91, acetamide BOND OB CC 750.000 1.2200 ! ALLOW PEP POL ARO ! adm jr., 10/17/90, acetic acid vibrations and geom. BOND OB CD 750.000 1.2200 ! ALLOW PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent BOND OC CA 525.000 1.2600 ! ALLOW PEP POL ARO ION ! adm jr. 8/27/91, phenoxide BOND OC CC 525.000 1.2600 ! ALLOW PEP POL ARO ION ! adm jr. 7/23/91, acetic acid BOND OC CT2 450.000 1.3300 ! ALLOW ALC ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 BOND OC CT3 450.000 1.3300 ! ALLOW ALC ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 BOND OH1 CA 334.300 1.4110 ! ALLOW ARO ALC ! MeOH, EMB 10/10/89, BOND OH1 CD 230.000 1.4000 ! ALLOW PEP POL ARO ALC ! adm jr. 5/02/91, acetic acid pure solvent BOND OH1 CT1 428.000 1.4200 ! ALLOW ALI ALC ARO ! methanol vib fit EMB 11/21/89 BOND OH1 CT2 428.000 1.4200 ! ALLOW ALI ALC ARO ! methanol vib fit EMB 11/21/89 BOND OH1 CT3 428.000 1.4200 ! ALLOW ALI ALC ARO ! methanol vib fit EMB 11/21/89 BOND OH1 H 545.000 0.9600 ! ALLOW ALC ARO ! EMB 11/21/89 methanol vib fit BOND OM CM 1115.000 1.1280 ! ALLOW HEM ! Heme (6-liganded): CO ligand (KK 05/13/91) BOND OM FE 250.000 1.8000 ! ALLOW HEM ! Heme (6-liganded): O2 ligand (KK 05/13/91) BOND OM OM 600.000 1.2300 ! ALLOW HEM ! Heme (6-liganded): O2 ligand (KK 05/13/91) BOND OS CD 150.000 1.3340 ! ALLOW POL PEP ! adm jr. 5/02/91, acetic acid pure solvent BOND OS CT3 340.000 1.4300 ! ALLOW POL PEP ! adm jr., 4/05/91, for PRES CT1 from methylacetate BOND OT HT 450.000 0.9572 ! ALLOW WAT ! FROM TIPS3P GEOM BOND S CT2 198.000 1.8180 ! ALLOW ALI SUL ION ! fitted to C-S s 9/26/92 (FL) BOND S CT3 240.000 1.8160 ! ALLOW ALI SUL ION ! fitted to C-S s 9/26/92 (FL) BOND S HS 275.000 1.3250 ! ALLOW SUL ION ! methanethiol pure solvent, adm jr., 6/22/92 BOND SM CT2 214.000 1.8160 ! ALLOW SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) BOND SM CT3 214.000 1.8160 ! ALLOW SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) BOND SM SM 173.000 2.0290 ! ALLOW SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) BOND SS CS 205.000 1.8360 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 ! lipid section BOND CTL3 CL 200.0 1.522 ! methyl acetate BOND CTL2 CL 200.0 1.522 ! methyl acetate BOND CTL1 CL 200.0 1.522 ! methyl acetate BOND OBL CL 750.0 1.220 ! methyl acetate BOND OSL CL 150.0 1.334 ! methyl acetate BOND OHL CL 230.0 1.40 ! methyl acetate BOND HOL OHL 545.0 0.960 ! acetic acid BOND CTL3 HAL 322.00 1.111 ! alkanes, 3/92 BOND CTL2 HAL 309.00 1.111 ! alkanes, 3/92 BOND CTL1 HAL 309.00 1.111 ! alkanes, 3/92 BOND CTL3 OSL 340.0 1.43 ! phosphate BOND CTL2 OSL 340.0 1.43 ! phosphate BOND CTL1 OSL 340.0 1.43 ! phosphate BOND OSL PL 270.0 1.60 ! phosphate BOND O2L PL 580.0 1.48 ! phosphate BOND OHL PL 237.0 1.59 ! phosphate BOND NH3L HCL 410.0 1.04 ! ethanolamine BOND NH3L CTL2 261.0 1.51 ! ethanolamine BOND NTL CTL2 215.00 1.51 ! tetramethylammonium BOND NTL CTL3 215.00 1.51 ! tetramethylammonium BOND CTL3 HL 300.00 1.08 ! tetramethylammonium BOND CTL2 HL 300.00 1.08 ! tetramethylammonium BOND CTL1 CTL1 222.500 1.500 ! alkanes, 3/92 BOND CTL1 CTL2 222.500 1.538 ! alkanes, 3/92 BOND CTL1 CTL3 222.500 1.538 ! alkanes, 3/92 BOND CTL2 CTL2 222.500 1.530 ! alkanes, 3/92 BOND CTL2 CTL3 222.500 1.528 ! alkanes, 3/92 BOND CTL3 CTL3 222.500 1.530 ! alkanes, 3/92 BOND OHL CTL1 428.0 1.420 ! glycerol BOND OHL CTL2 428.0 1.420 ! glycerol BOND OHL CTL3 428.0 1.420 ! glycerol BOND SL O2L 540.0 1.448 ! methylsulfate BOND SL OSL 250.0 1.575 ! methylsulfate !HT HT 0.0 1.5139 ! from TIPS3P geometry (for SHAKE w/PARAM) !HT OT 450.0 0.9572 ! from TIPS3P geometry BOND CEL2 CEL2 510.000 1.330 ! ethene yin,adm jr., 12/95 BOND HAL2 CEL2 365.000 1.100 ! propene; from ethene, yin,adm jr., 12/95 BOND CEL1 CTL3 383.000 1.504 ! butene, yin,adm jr., 12/95 BOND CEL1 CEL2 500.000 1.342 ! propene, yin,adm jr., 12/95 BOND HAL1 CEL1 360.500 1.100 ! propene, yin,adm jr., 12/95 BOND CEL1 CTL2 365.000 1.502 ! butene; from propene, yin,adm jr., 12/95 BOND CEL1 CEL1 440.000 1.340 ! butene, yin,adm jr., 12/95 ANGLE CA CA CA 40.000 120.00 UB 35.00 2.41620 ! ALLOW ARO ! JES 8/25/89 ANGLE CE1 CE1 CT3 48.00 123.50 ! ! for 2-butene, yin/adm jr., 12/95 ANGLE CE1 CT2 CT3 32.00 112.20 ! ! for 1-butene; from propene, yin/adm jr., 12/95 ANGLE CE2 CE1 CT2 48.00 126.00 ! ! for 1-butene; from propene, yin/adm jr., 12/95 ANGLE CE2 CE1 CT3 47.00 125.20 ! ! for propene, yin/adm jr., 12/95 ANGLE CP1 N C 60.000 117.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE CP2 CP1 C 52.000 112.3000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE CP2 CP1 CC 52.000 112.3000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE CP2 CP1 CD 50.000 112.3000 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE CP2 CP2 CP1 70.000 108.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE CP3 CP2 CP2 70.000 108.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE CP3 N C 60.000 117.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE CP3 N CP1 100.000 114.2000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE CP3 NP CP1 100.000 111.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE CPA CPB C 70.000 126.7400 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE CPA CPM CPA 94.200 125.1200 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) ANGLE CPA NPH CPA 139.300 103.9000 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) ANGLE CPB C C 70.000 121.5000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE CPB CPB C 70.000 126.7500 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE CPB CPB CPA 30.800 106.5100 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) ANGLE CPH2 NR1 CPH1 130.000 107.5000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE CPH2 NR2 CPH1 130.000 104.0000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE CPH2 NR3 CPH1 145.000 108.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 ANGLE CPM CPA CPB 61.600 124.0700 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) ANGLE CPT CA CA 60.000 118.0000 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE CPT CPT CA 60.000 122.0000 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE CPT CY CA 120.000 107.40 UB 25.00 2.26100 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE CPT NY CA 110.000 108.0000 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE CT1 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) ANGLE CT1 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE CT1 CT1 CT1 53.350 111.00 UB 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE CT1 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO ! PARALLH19 (JES) ANGLE CT1 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE CT1 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent ANGLE CT1 CT2 CPH1 58.350 113.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted ANGLE CT1 CT2 CT1 58.350 113.50 UB 11.16 2.56100 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) ANGLE CT1 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) ANGLE CT2 CA CA 45.800 122.3000 ! ALLOW ALI ARO ! PARALLH19 (JES) ANGLE CT2 CPB CPA 65.000 126.7400 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE CT2 CPB CPB 65.000 126.7500 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE CT2 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS ANGLE CT2 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) ANGLE CT2 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE CT2 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent ANGLE CT2 CT1 CT1 53.350 111.00 UB 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE CT2 CT2 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! from CT2 CT1 C, for lactams, adm jr. ANGLE CT2 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE CT2 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent ANGLE CT2 CT2 CPB 70.000 113.0000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE CT2 CT2 CT1 58.350 113.50 UB 11.16 2.56100 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) ANGLE CT2 CT2 CT2 58.350 113.60 UB 11.16 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE CT2 CT3 CT1 58.350 113.50 UB 11.16 2.56100 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) ANGLE CT2 CY CA 45.800 129.4000 ! ALLOW ARO !adm jr., 5/08/91, indole CCDB structure search ANGLE CT2 CY CPT 45.800 124.0000 ! ALLOW ARO !adm jr., 5/08/91, indole CCDB structure search ANGLE CT2 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO ! 107.5->120.0 to make planar Arg (KK) ANGLE CT2 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) ANGLE CT2 OS CD 40.000 109.60 UB 30.00 2.26510 ! ALLOW POL PEP ! adm jr. 5/02/91, acetic acid pure solvent ANGLE CT3 CA CA 45.800 122.3000 ! ALLOW ALI ARO ! toluene, adm jr., 3/7/92 ANGLE CT3 CPB CPA 65.000 126.7400 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE CT3 CPB CPB 65.000 126.7500 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE CT3 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS ANGLE CT3 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) ANGLE CT3 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/09/92, for ALA cter ANGLE CT3 CT1 CT1 53.350 108.50 UB 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE CT3 CT1 CT2 53.350 114.00 UB 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE CT3 CT1 CT3 53.350 114.00 UB 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE CT3 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO ! ethylbenzene, adm jr., 3/7/92 ANGLE CT3 CT2 CPH1 58.350 113.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted ANGLE CT3 CT2 CT1 58.350 113.50 UB 11.16 2.56100 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) ANGLE CT3 CT2 CT2 58.000 115.00 UB 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE CT3 CT2 CT3 53.350 114.00 UB 8.00 2.56100 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE CT3 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO ! methylguanidinium, adm jr., 3/26/92 ANGLE CT3 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) ANGLE CT3 OS CD 40.000 109.60 UB 30.00 2.26510 ! ALLOW POL PEP ! adm jr. 5/02/91, acetic acid pure solvent ANGLE CT3 S CT2 34.000 95.0000 ! ALLOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) ANGLE CY CPT CA 160.000 130.6000 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE CY CPT CPT 110.000 107.4000 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE CY CT2 CT1 58.350 114.0000 ! ALLOW ARO ! from TRP crystal, JWK ANGLE CY CT2 CT3 58.350 114.0000 ! ALLOW ARO ! from TRP crystal, JWK ANGLE FE NPH CPA 96.150 128.0500 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) ANGLE FE NR2 CPH1 30.000 133.0000 ! ALLOW HEM ! Heme (6-liganded): ligand links (KK 05/13/91) ANGLE FE NR2 CPH2 30.000 123.0000 ! ALLOW HEM ! Heme (6-liganded): ligand links (KK 05/13/91) ANGLE H NH1 C 34.000 123.0000 ! ALLOW PEP POL ARO ! NMA Vib Modes (LK) ANGLE H NH1 CT1 35.000 117.0000 ! ALLOW PEP POL ARO ALI ! NMA Vibrational Modes (LK) ANGLE H NH1 CT2 35.000 117.0000 ! ALLOW PEP POL ARO ALI ! NMA Vibrational Modes (LK) ANGLE H NH1 CT3 35.000 117.0000 ! ALLOW PEP POL ARO ALI ! NMA Vibrational Modes (LK) ANGLE H NH2 CC 50.000 120.0000 ! ALLOW POL PEP ARO ! his, adm jr. 8/13/90 acetamide geometry and vibrations ANGLE H NH2 H 23.000 120.0000 ! ALLOW POL ! adm jr. 8/13/90 acetamide geometry and vibrations ANGLE H NR1 CPH1 30.000 125.50 UB 20.00 2.15000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE H NR1 CPH2 30.000 127.00 UB 20.00 2.14000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE H NR3 CPH1 25.000 126.00 UB 15.00 2.13000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE H NR3 CPH2 25.000 126.00 UB 15.00 2.09000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE H NY CA 28.000 126.0000 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE H NY CPT 28.000 126.0000 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE H OH1 CA 65.000 108.0000 ! ALLOW ALC ARO ! JES 8/25/89 phenol ANGLE H OH1 CD 55.000 115.0000 ! ALLOW ALC ARO PEP POL ! adm jr. 5/02/91, acetic acid pure solvent ANGLE H OH1 CT1 57.500 106.0000 ! ALLOW ALC ARO ALI ! methanol vib fit EMB 11/21/89 ANGLE H OH1 CT2 57.500 106.0000 ! ALLOW ALC ARO ALI ! methanol vib fit EMB 11/21/89 ANGLE H OH1 CT3 57.500 106.0000 ! ALLOW ALC ARO ALI ! methanol vib fit EMB 11/21/89 ANGLE HA C C 50.000 120.5000 ! ALLOW PEP POL ARO ! Heme vinyl substituent (KK from propene (JCS)) ANGLE HA C CPB 50.000 120.0000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE HA C HA 50.000 118.0000 ! ALLOW PEP POL ARO ! Heme vinyl substituent (KK from propene (JCS)) ANGLE HA CA CA 29.000 120.00 UB 25.00 2.15250 ! ALLOW ARO ! trp, adm jr., 10/02/89 ANGLE HA CA CPT 41.000 122.0000 ! ALLOW ARO !adm jr., 5/08/91, indole CCDB structure search ANGLE HA CA CY 32.000 125.00 UB 25.00 2.17300 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole ANGLE HA CP2 CP1 33.430 110.10 UB 22.53 2.17900 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HA CP2 CP2 26.500 110.10 UB 22.53 2.17900 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HA CP2 CP3 26.500 110.10 UB 22.53 2.17900 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HA CP2 HA 35.500 109.00 UB 5.40 1.80200 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HA CP3 CP2 26.500 110.10 UB 22.53 2.17900 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HA CP3 HA 35.500 109.00 UB 5.40 1.80200 ! ALLOW ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HA CPM CPA 12.700 117.4400 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) ANGLE HA CPM FE 0.000 180.0000 ! ALLOW HEM ! Heme (6-liganded): for "ic para" only (KK 05/13/91) ANGLE HA CS CT3 34.600 110.10 UB 22.53 2.17900 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 ANGLE HA CS HA 35.500 108.40 UB 14.00 1.77500 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 ANGLE HA CT1 C 33.000 109.50 UB 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 ANGLE HA CT1 CD 33.000 109.50 UB 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent ANGLE HA CT1 CT1 34.500 110.10 UB 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE HA CT1 CT2 34.500 110.10 UB 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE HA CT1 CT3 34.500 110.10 UB 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE HA CT1 HA 35.500 109.00 UB 5.40 1.80200 ! TEST for test cpd ! based on HA CT2 HA ANGLE HA CT2 C 33.000 109.50 UB 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 ANGLE HA CT2 CA 49.300 107.5000 ! ALLOW ALI ARO ! PARALLH19 (JES) ANGLE HA CT2 CC 33.000 109.50 UB 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE HA CT2 CD 33.000 109.50 UB 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent ANGLE HA CT2 CE1 45.00 111.50 ! ! for 1-butene; from propene, yin/adm jr., 12/95 ANGLE HA CT2 CPB 50.000 109.5000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE HA CT2 CPH1 33.430 109.5000 ! ALLOW ARO ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED ANGLE HA CT2 CT1 33.430 110.10 UB 22.53 2.17900 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) ANGLE HA CT2 CT2 26.500 110.10 UB 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE HA CT2 CT3 34.600 110.10 UB 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE HA CT2 CY 33.430 109.5000 ! ALLOW ARO ! ADM JR., 10/02/89, from CT2CT2HA (U-B OMITTED), FOR JOANNA ANGLE HA CT2 HA 35.500 109.00 UB 5.40 1.80200 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE HA CT3 C 33.000 109.50 UB 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 ANGLE HA CT3 CA 49.300 107.5000 ! ALLOW ALI ARO ! toluene, adm jr. 3/7/92 ANGLE HA CT3 CC 33.000 109.50 UB 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE HA CT3 CD 33.000 109.50 UB 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent ANGLE HA CT3 CE1 42.00 111.50 ! ! for 2-butene, yin/adm jr., 12/95 ANGLE HA CT3 CPB 50.000 109.5000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) ANGLE HA CT3 CPH1 33.430 109.5000 ! ALLOW ARO ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED ANGLE HA CT3 CS 34.600 110.10 UB 22.53 2.17900 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 ANGLE HA CT3 CT1 33.430 110.10 UB 22.53 2.17900 ! ALLOW ALI ! alkane frequencies (MJF), alkane geometries (SF) ANGLE HA CT3 CT2 34.600 110.10 UB 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE HA CT3 CT3 37.500 110.10 UB 22.53 2.17900 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE HA CT3 HA 35.500 108.40 UB 5.40 1.80200 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 ANGLE HA CY CA 20.000 126.40 UB 25.00 2.18600 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole ANGLE HA CY CPT 32.000 126.40 UB 25.00 2.25500 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole ANGLE HA1 CE1 CE1 52.00 119.50 ! ! for 2-butene, yin/adm jr., 12/95 ANGLE HA1 CE1 CE2 42.00 118.00 ! ! for propene, yin/adm jr., 12/95 ANGLE HA1 CE1 CT2 40.00 116.00 ! ! for 1-butene; from propene, yin/adm jr., 12/95 ANGLE HA1 CE1 CT3 22.00 117.00 ! ! for propene, yin/adm jr., 12/95 ANGLE HA2 CE2 CE1 45.00 120.50 ! ! for propene, yin/adm jr., 12/95 ANGLE HA2 CE2 CE2 55.50 120.50 ! ! for ethene, yin/adm jr., 12/95 ANGLE HA2 CE2 HA2 19.00 119.00 ! ! for propene, yin/adm jr., 12/95 ANGLE HB CP1 C 50.000 112.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HB CP1 CC 50.000 112.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HB CP1 CD 50.000 112.0000 ! ALLOW PEP POL PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HB CP1 CP2 35.000 118.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HB CT1 C 50.000 109.5000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) ANGLE HB CT1 CC 50.000 109.5000 ! ALLOW PEP POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE HB CT1 CD 50.000 109.5000 ! ALLOW PEP POL ! adm jr. 5/02/91, acetic acid pure solvent ANGLE HB CT1 CT1 35.000 111.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) ANGLE HB CT1 CT2 35.000 111.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) ANGLE HB CT1 CT3 35.000 111.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) ANGLE HB CT2 C 50.000 109.5000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) ANGLE HB CT2 CC 50.000 109.5000 ! ALLOW PEP POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE HB CT2 CD 50.000 109.5000 ! ALLOW PEP POL ! adm jr. 5/02/91, acetic acid pure solvent ANGLE HB CT2 HB 36.000 115.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) ANGLE HB CT3 C 50.000 109.5000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) ANGLE HC NC2 C 49.000 120.0000 ! ALLOW POL PEP ARO ! 35.3->49.0 GUANIDINIUM (KK) ANGLE HC NC2 CT2 40.400 120.0000 ! ALLOW POL ALI ! 107.5->120.0 to make planar Arg (KK) ANGLE HC NC2 CT3 40.400 120.0000 ! ALLOW POL ALI ! methylguanidinium, adm jr., 3/26/92 ANGLE HC NC2 HC 25.000 120.0000 ! ALLOW POL ! 40.0->25.0 GUANIDINIUM (KK) ANGLE HC NH2 CT3 50.000 111.0000 ! ALLOW POL ! methylamine geom/freq, adm jr., 6/2/92 ANGLE HC NH2 HC 39.000 106.5000 ! ALLOW POL ! 40.0->25.0 GUANIDINIUM (KK) ANGLE HC NH3 CT1 30.000 109.50 UB 20.00 2.07400 ! ALLOW POL ALI ! new stretch and bend; methylammonium (KK 03/10/92) ANGLE HC NH3 CT2 30.000 109.50 UB 20.00 2.07400 ! ALLOW POL ALI ! new stretch and bend; methylammonium (KK 03/10/92) ANGLE HC NH3 CT3 30.000 109.50 UB 20.00 2.07400 ! ALLOW POL ALI ! new stretch and bend; methylammonium (KK 03/10/92) ANGLE HC NH3 HC 44.000 109.5000 ! ALLOW POL ! new stretch and bend; methylammonium (KK 03/10/92) ANGLE HC NP CP1 33.000 109.50 UB 4.00 2.05600 ! ALLOW POL ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HC NP CP3 33.000 109.50 UB 4.00 2.05600 ! ALLOW POL ALI PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HC NP HC 51.000 107.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE HP CA CA 30.000 120.00 UB 22.00 2.15250 ! ALLOW ARO ! JES 8/25/89 benzene ANGLE HP CA CPT 30.000 122.00 UB 22.00 2.14600 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE HP CA CY 32.000 125.00 UB 25.00 2.17300 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole ANGLE HP CY CA 32.000 126.40 UB 25.00 2.18600 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE HP CY CPT 32.000 126.40 UB 25.00 2.25500 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole ANGLE HR1 CPH1 CPH1 22.000 130.00 UB 15.00 2.21500 ! ALLOW ARO ! adm jr., 6/27/90, his ANGLE HR3 CPH1 CPH1 25.000 130.00 UB 20.00 2.20000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params ANGLE HS S CT2 38.800 95.0000 ! ALLOW SUL ION ALI ! methanethiol pure solvent, adm jr., 6/22/92 ANGLE HS S CT3 43.000 95.0000 ! ALLOW SUL ION ALI ! methanethiol pure solvent, adm jr., 6/22/92 ANGLE HT OT HT 55.000 104.5200 ! ALLOW WAT ! TIP3P GEOMETRY, ADM JR. ANGLE N C CP1 20.000 112.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE 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 ANGLE 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 ANGLE 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 ANGLE N CP1 C 50.000 108.2000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE N CP1 CC 50.000 108.2000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE N CP1 CD 50.000 108.2000 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE N CP1 CP2 70.000 110.8000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE N CP1 HB 48.000 112.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE N CP3 CP2 70.000 110.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE N CP3 HA 48.000 108.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE NC2 C NC2 52.000 120.00 UB 90.00 2.36420 ! ALLOW POL PEP ARO ! changed from 60.0/120.3 for guanidinium (KK) ANGLE NC2 CT2 CT2 67.700 107.5000 ! ALLOW ALI POL ! arg, (DS) ANGLE NC2 CT2 HA 51.500 107.5000 ! ALLOW ALI POL ! arg, (DS) ANGLE NC2 CT3 HA 51.500 107.5000 ! ALLOW ALI POL ! methylguanidinium, adm jr., 3/26/92 ANGLE NH1 C CP1 80.000 116.5000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE NH1 C CT1 80.000 116.5000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) ANGLE NH1 C CT2 80.000 116.5000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) ANGLE NH1 C CT3 80.000 116.5000 ! ALLOW ALI PEP POL ARO ! NMA Vib Modes (LK) ANGLE NH1 CT1 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! Alanine Dipeptide ab initio calc's (LK) ANGLE NH1 CT1 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE NH1 CT1 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 5/02/91, acetic acid pure solvent ANGLE NH1 CT1 CT1 70.000 113.5000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) ANGLE NH1 CT1 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) ANGLE NH1 CT1 CT3 70.000 113.5000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) ANGLE NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) ANGLE NH1 CT2 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! Alanine Dipeptide ab initio calc's (LK) ANGLE NH1 CT2 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 5/20/92, for asn,asp,gln,glu and cters ANGLE NH1 CT2 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 5/02/91, acetic acid pure solvent ANGLE NH1 CT2 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO ! from NH1 CT1 CT2, for lactams, adm jr. ANGLE NH1 CT2 HA 51.500 109.5000 ! ALLOW ALI PEP POL ARO ! from NH1 CT3 HA, for lactams, adm jr. ANGLE NH1 CT2 HB 48.000 108.0000 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) ANGLE NH1 CT3 HA 51.500 109.5000 ! ALLOW ALI PEP POL ARO ! NMA crystal (JCS) ANGLE 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 ANGLE NH2 CC CT1 50.000 116.50 UB 50.00 2.45000 ! ALLOW ALI PEP POL ARO ! adm jr. 8/13/90 acetamide geometry and vibrations ANGLE NH2 CC CT2 50.000 116.50 UB 50.00 2.45000 ! ALLOW ALI PEP POL ARO ! adm jr. 8/13/90 acetamide geometry and vibrations ANGLE NH2 CC CT3 50.000 116.50 UB 50.00 2.45000 ! ALLOW ALI PEP POL ARO ! adm jr. 8/13/90 acetamide geometry and vibrations ANGLE NH2 CC HA 44.000 111.00 UB 50.00 1.98000 ! ALLOW POL ! adm jr., 5/13/91, formamide geometry and vibrations ANGLE NH2 CT3 HA 38.000 109.50 UB 50.00 2.14000 ! ALLOW POL ! methylamine geom/freq, adm jr., 6/2/92 ANGLE NH3 CT1 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI ! new aliphatics, adm jr., 2/3/92 ANGLE NH3 CT1 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE NH3 CT1 CT1 67.700 110.0000 ! ALLOW ALI POL ! new aliphatics, adm jr., 2/3/92 ANGLE NH3 CT1 CT2 67.700 110.0000 ! ALLOW ALI POL ! new aliphatics, adm jr., 2/3/92 ANGLE NH3 CT1 CT3 67.700 110.0000 ! ALLOW ALI POL ! new aliphatics, adm jr., 2/3/92 ANGLE NH3 CT1 HB 51.500 107.5000 ! ALLOW ALI POL PEP ! new aliphatics, adm jr., 2/3/92 ANGLE NH3 CT2 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI ! alanine (JCS) ANGLE NH3 CT2 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 4/05/91, for asn,asp,gln,glu and cters ANGLE NH3 CT2 CD 43.700 110.0000 ! ALLOW PEP POL ARO ALI ! adm jr. 5/02/91, acetic acid pure solvent ANGLE NH3 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL ! alanine (JCS) ANGLE NH3 CT2 HA 45.000 107.50 UB 35.00 2.10100 ! ALLOW ALI POL ! new stretch and bend; methylammonium (KK 03/10/92) ANGLE NH3 CT2 HB 51.500 107.5000 ! ALLOW ALI POL PEP ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK) ANGLE NH3 CT3 HA 45.000 107.50 UB 35.00 2.10100 ! ALLOW ALI POL ! new stretch and bend; methylammonium (KK 03/10/92) ANGLE NP CP1 C 50.000 106.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE NP CP1 CC 50.000 106.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE NP CP1 CD 50.000 106.0000 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE NP CP1 CP2 70.000 108.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE NP CP1 HB 51.500 107.5000 ! ALLOW ALI POL PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE NP CP3 CP2 70.000 108.5000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE NP CP3 HA 51.500 109.1500 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE NPH CPA CPB 122.000 111.5400 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) ANGLE NPH CPA CPM 88.000 124.3900 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) ANGLE NPH FE CM 50.000 90.0000 ! ALLOW HEM ! Heme (6-liganded): ligand links (KK 05/13/91) ANGLE NPH FE CPM 0.000 45.0000 ! ALLOW HEM ! Heme (6-liganded): for "ic para" only (KK 05/13/91) ANGLE NPH FE NPH 14.390 90.0000 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) ANGLE NR1 CPH1 CPH1 130.000 106.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 ANGLE NR1 CPH1 CT2 45.800 124.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC FROM CA CT2CT ANGLE NR1 CPH1 CT3 45.800 124.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC FROM CA CT2CT ANGLE NR1 CPH1 HR3 25.000 124.00 UB 20.00 2.14000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params ANGLE NR1 CPH2 HR1 25.000 122.50 UB 20.00 2.14000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE NR2 CPH1 CPH1 130.000 110.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 ANGLE NR2 CPH1 CT2 45.800 120.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC FROM CA CT2CT ANGLE NR2 CPH1 HR3 25.000 120.00 UB 20.00 2.14000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params ANGLE NR2 CPH2 HR1 25.000 125.00 UB 20.00 2.12000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE NR2 CPH2 NR1 130.000 112.5000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE NR2 FE CM 50.000 180.0000 ! ALLOW HEM ! Heme (6-liganded): ligand links (KK 05/13/91) ANGLE NR2 FE NPH 50.000 90.0000 ! ALLOW HEM ! Heme (6-liganded): ligand links (KK 05/13/91) ANGLE NR3 CPH1 CPH1 145.000 108.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 ANGLE NR3 CPH1 CT2 45.800 122.0000 ! ALLOW ARO ! his, ADM JR., 7/22/89, FC FROM CA CT2CT ANGLE NR3 CPH1 HR1 22.000 122.00 UB 15.00 2.18000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE NR3 CPH2 HR2 32.000 126.00 UB 25.00 2.14000 ! ALLOW ARO ! his, adm jr., 6/27/90 ANGLE NR3 CPH2 NR3 145.000 108.0000 ! ALLOW ARO ! his, ADM JR., 7/20/89 ANGLE NY CA CY 120.000 110.00 UB 25.00 2.24000 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE NY CA HA 32.000 125.00 UB 25.00 2.17700 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole ANGLE NY CA HP 32.000 125.00 UB 25.00 2.17700 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole ANGLE NY CPT CA 160.000 130.6000 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE NY CPT CPT 110.000 107.4000 ! ALLOW ARO !adm jr., 12/30/91, for jwk ANGLE O C CP1 80.000 118.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE O C CT1 80.000 121.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) ANGLE O C CT2 80.000 121.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) ANGLE O C CT3 80.000 121.0000 ! ALLOW ALI PEP POL ARO ! Alanine Dipeptide ab initio calc's (LK) ANGLE O C H 50.000 121.7000 ! ALLOW PEP POL ARO ! acetaldehyde (JCS) ANGLE 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 ANGLE O C NH1 80.000 122.5000 ! ALLOW PEP POL ARO ! NMA Vib Modes (LK) ANGLE 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 ANGLE O CC CT1 15.000 121.00 UB 50.00 2.44000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/10/91, acetamide update ANGLE O CC CT2 15.000 121.00 UB 50.00 2.44000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/10/91, acetamide update ANGLE O CC CT3 15.000 121.00 UB 50.00 2.44000 ! ALLOW ALI PEP POL ARO ! adm jr. 4/10/91, acetamide update ANGLE O CC HA 44.000 122.0000 ! ALLOW POL ! adm jr., 5/13/91, formamide geometry and vibrations ANGLE O CC NH2 75.000 122.50 UB 50.00 2.37000 ! ALLOW POL PEP ARO ! adm jr. 4/10/91, acetamide update ANGLE OB CD CP1 70.000 125.00 UB 20.00 2.44200 ! ALLOW ALI PEP POL ARO PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE OB CD CT1 70.000 125.00 UB 20.00 2.44200 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent ANGLE OB CD CT2 70.000 125.00 UB 20.00 2.44200 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent ANGLE OB CD CT3 70.000 125.00 UB 20.00 2.44200 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent ANGLE OC CA CA 40.000 120.0000 ! ALLOW POL ARO ! adm jr. 8/27/91, phenoxide ANGLE OC CC CP1 40.000 118.00 UB 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE OC CC CT1 40.000 118.00 UB 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION ! adm jr. 7/23/91, correction, ACETATE (KK) ANGLE OC CC CT2 40.000 118.00 UB 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION ! adm jr. 7/23/91, correction, ACETATE (KK) ANGLE OC CC CT3 40.000 118.00 UB 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION ! adm jr. 7/23/91, correction, ACETATE (KK) ANGLE OC CC OC 100.000 124.00 UB 70.00 2.22500 ! ALLOW POL ION PEP ARO ! adm jr. 7/23/91, correction, ACETATE (KK) ANGLE OC CT2 CT3 65.000 122.0000 ! ALLOW ALC ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 ANGLE OC CT2 HA 65.000 118.3000 ! ALLOW ALC ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 ANGLE OC CT3 HA 65.000 118.3000 ! ALLOW ALC ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 ANGLE OH1 CA CA 45.200 120.0000 ! ALLOW ARO ALC ! PARALLH19 WITH [122.3] (JES) ANGLE OH1 CD CT2 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC ! adm jr, 10/17/90, acetic acid vibrations ANGLE OH1 CD CT3 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC ! adm jr, 10/17/90, acetic acid vibrations ANGLE OH1 CD OB 50.000 123.00 UB 210.00 2.26200 ! ALLOW PEP POL ARO ALC ! adm jr, 10/17/90, acetic acid vibrations ANGLE OH1 CT1 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 ANGLE OH1 CT1 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 ANGLE OH1 CT1 HA 45.900 108.8900 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 ANGLE OH1 CT2 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 ANGLE OH1 CT2 CT2 75.700 110.1000 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 ANGLE OH1 CT2 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 ANGLE OH1 CT2 HA 45.900 108.8900 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 ANGLE OH1 CT3 HA 45.900 108.8900 ! ALLOW ALI ALC ARO ! MeOH, EMB, 10/10/89 ANGLE OM CM FE 35.000 180.0000 ! ALLOW HEM ! Heme (6-liganded): ligand links (KK 05/13/91) ANGLE OM FE NPH 5.000 90.0000 ! ALLOW HEM ! Heme (6-liganded): ligand links (KK 05/13/91) ANGLE OM OM FE 0.000 180.0000 ! ALLOW HEM ! Heme (6-liganded): ligand links (KK 05/13/91) ANGLE OS CD CP1 55.000 109.00 UB 20.00 2.32600 ! ALLOW POL PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 ANGLE OS CD CT1 55.000 109.00 UB 20.00 2.32600 ! ALLOW POL PEP ! adm jr., 4/05/91, for PRES CT1 from methylacetate ANGLE OS CD CT2 55.000 109.00 UB 20.00 2.32600 ! ALLOW POL PEP ! adm jr., 4/05/91, for PRES CT1 from methylacetate ANGLE OS CD CT3 55.000 109.00 UB 20.00 2.32600 ! ALLOW POL PEP ! adm jr., 4/05/91, for PRES CT1 from methylacetate ANGLE OS CD OB 90.000 125.90 UB 160.00 2.25760 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate ANGLE OS CT2 HA 60.000 109.5000 ! ALLOW PEP POL ! adm jr. 4/05/91, for PRES CT1 from methyl acetate ANGLE OS CT3 HA 60.000 109.5000 ! ALLOW PEP POL ! adm jr. 4/05/91, for PRES CT1 from methyl acetate ANGLE S CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION ! as in expt.MeEtS & DALC crystal, 5/15/92 ANGLE S CT2 CT2 58.000 114.5000 ! ALLOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) ANGLE S CT2 CT3 58.000 114.5000 ! ALLOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) ANGLE S CT2 HA 46.100 111.3000 ! ALLOW ALI SUL ION ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 ANGLE S CT3 HA 46.100 111.3000 ! ALLOW ALI SUL ION ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 ANGLE SM CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION ! as in expt.MeEtS & DALC crystal, 5/15/92 ANGLE SM CT2 HA 38.000 111.0000 ! ALLOW ALI SUL ION ! new S-S atom type 8/24/90 ANGLE SM CT3 HA 38.000 111.0000 ! ALLOW ALI SUL ION ! new S-S atom type 8/24/90 ANGLE SM SM CT2 72.500 103.3000 ! ALLOW ALI SUL ION ! expt. dimethyldisulfide, 3/26/92 (FL) ANGLE SM SM CT3 72.500 103.3000 ! ALLOW ALI SUL ION ! expt. dimethyldisulfide, 3/26/92 (FL) ANGLE SS CS CT3 55.000 118.0000 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 ANGLE SS CS HA 40.000 112.3000 ! ALLOW SUL ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 ! lipids section ANGLE OBL CL CTL3 70.0 125.0 UB 20.0 2.442 ! methyl acetate ANGLE OBL CL CTL2 70.0 125.0 UB 20.0 2.442 ! methyl acetate ANGLE OBL CL CTL1 70.0 125.0 UB 20.0 2.442 ! methyl acetate ANGLE OSL CL OBL 90.0 125.9 UB 160.0 2.2576 ! acetic acid ANGLE CL OSL CTL1 40.0 109.6 UB 30.0 2.2651 ! methyl acetate ANGLE CL OSL CTL2 40.0 109.6 UB 30.0 2.2651 ! methyl acetate ANGLE CL OSL CTL3 40.0 109.6 UB 30.0 2.2651 ! methyl acetate ANGLE HAL CTL2 CL 33.00 109.50 UB 30.00 2.163 ! methyl acetate ANGLE HAL CTL3 CL 33.00 109.50 UB 30.00 2.163 ! methyl acetate ANGLE CTL2 CTL2 CL 52.0 108.00 ! alkane ANGLE CTL3 CTL2 CL 52.0 108.00 ! alkane ANGLE OSL CL CTL3 55.0 109.0 UB 20.00 2.3260 ! methyl acetate ANGLE OSL CL CTL2 55.0 109.0 UB 20.00 2.3260 ! methyl acetate ANGLE OHL CL OBL 50.0 123.0 UB 210.0 2.2620 ! acetic acid ANGLE OHL CL CTL3 55.0 110.50 ! acetic acid ANGLE OHL CL CTL2 55.0 110.50 ! acetic acid ANGLE HOL OHL CL 55.0 115.0 ! acetic acid ANGLE OSL CTL1 CTL2 75.700 110.10 ! acetic acid ANGLE OSL CTL1 CTL3 75.700 110.10 ! acetic acid ANGLE OSL CTL2 CTL1 75.700 110.10 ! acetic acid ANGLE OSL CTL2 CTL2 75.700 110.10 ! acetic acid ANGLE OSL CTL2 CTL3 75.700 110.10 ! acetic acid ANGLE HAL CTL2 HAL 35.500 109.00 UB 5.40 1.80200 ! alkane, 3/92 ANGLE HAL CTL3 HAL 35.500 108.40 UB 5.40 1.80200 ! alkane, 3/92 ANGLE HAL CTL1 OSL 60.0 109.5 ! phosphate ANGLE HAL CTL2 OSL 60.0 109.5 ! phosphate ANGLE HAL CTL3 OSL 60.0 109.5 ! phosphate ANGLE CTL2 OSL PL 20.0 120.0 UB 35.0 2.33 ! phosphate ANGLE CTL3 OSL PL 20.0 120.0 UB 35.0 2.33 ! phosphate ANGLE HOL OHL PL 30.0 115.0 UB 40.0 2.30 ! phosphate ANGLE OSL PL OSL 80.0 104.3 ! phosphate ANGLE OSL PL O2L 98.9 111.6 ! phosphate ANGLE OSL PL OHL 48.1 108.0 ! phosphate ANGLE O2L PL O2L 120.0 120.0 ! phosphate ANGLE O2L PL OHL 98.9 108.23 ! phosphate ANGLE NTL CTL2 HL 40.0 109.5 UB 27. 2.13 ! tetramethylammonium ANGLE NTL CTL3 HL 40.0 109.5 UB 27. 2.13 ! tetramethylammonium ANGLE HL CTL2 HL 24.0 109.50 UB 28. 1.767 ! tetramethylammonium ANGLE HL CTL3 HL 24.0 109.50 UB 28. 1.767 ! tetramethylammonium ANGLE CTL3 NTL CTL2 60.0 109.5 UB 26. 2.466 ! tetramethylammonium ANGLE CTL3 NTL CTL3 60.0 109.5 UB 26. 2.466 ! tetramethylammonium ANGLE HL CTL2 CTL2 33.430 110.10 UB 22.53 2.179 ! alkane ANGLE HL CTL2 CTL3 33.430 110.10 UB 22.53 2.179 ! alkane ANGLE HAL CTL1 CTL1 34.500 110.10 UB 22.53 2.179 ! alkane, 3/92 ANGLE HAL CTL1 CTL2 34.500 110.10 UB 22.53 2.179 ! alkane, 3/92 ANGLE HAL CTL1 CTL3 34.500 110.10 UB 22.53 2.179 ! alkane, 3/92 ANGLE HAL CTL2 CTL1 26.500 110.10 UB 22.53 2.179 ! alkane, 3/92 ANGLE HAL CTL2 CTL2 26.500 110.10 UB 22.53 2.179 ! alkane, 3/92 ANGLE HAL CTL2 CTL3 34.600 110.10 UB 22.53 2.179 ! alkane, 3/92 ANGLE HAL CTL3 CTL1 33.430 110.10 UB 22.53 2.179 ! alkane, 3/92 ANGLE HAL CTL3 CTL2 34.600 110.10 UB 22.53 2.179 ! alkane, 3/92 ANGLE HAL CTL3 CTL3 37.500 110.10 UB 22.53 2.179 ! alkane, 3/92 ANGLE NTL CTL2 CTL2 67.7 115.00 ! tetramethylammonium ANGLE NTL CTL2 CTL3 67.7 115.00 ! tetramethylammonium ANGLE HCL NH3L CTL2 33.0 109.50 UB 4.00 2.056 ! ethanolamine ANGLE HCL NH3L HCL 41.0 109.50 ! ethanolamine ANGLE NH3L CTL2 CTL2 67.7 110.00 ! ethanolamine ANGLE NH3L CTL2 HAL 45.0 107.50 UB 35.00 2.0836 ! ethanolamine ANGLE CTL1 CTL1 CTL1 53.350 111.00 UB 8.00 2.561 ! alkane, 3/92 ANGLE CTL1 CTL1 CTL2 58.350 113.50 UB 11.16 2.561 ! glycerol ANGLE CTL1 CTL1 CTL3 53.350 108.50 UB 8.00 2.561 ! alkane, 3/92 ANGLE CTL1 CTL2 CTL1 58.350 113.50 UB 11.16 2.561 ! glycerol ANGLE CTL1 CTL2 CTL2 58.350 113.50 UB 11.16 2.561 ! glycerol ANGLE CTL1 CTL2 CTL3 58.350 113.50 UB 11.16 2.561 ! glycerol ANGLE CTL2 CTL1 CTL2 58.350 113.50 UB 11.16 2.561 ! glycerol ANGLE CTL2 CTL1 CTL3 58.350 113.50 UB 11.16 2.561 ! glycerol ANGLE CTL2 CTL2 CTL2 58.350 113.60 UB 11.16 2.561 ! alkane, 3/92 ANGLE CTL2 CTL2 CTL3 58.000 115.00 UB 8.00 2.561 ! alkane, 3/92 ANGLE HOL OHL CTL1 57.500 106.00 ! glycerol ANGLE HOL OHL CTL2 57.500 106.00 ! glycerol ANGLE HOL OHL CTL3 57.500 106.00 ! glycerol ANGLE OHL CTL1 CTL2 75.700 110.10 ! glycerol ANGLE OHL CTL2 CTL1 75.700 110.10 ! glycerol ANGLE OHL CTL2 CTL2 75.700 110.10 ! glycerol ANGLE OHL CTL2 CTL3 75.700 110.10 ! glycerol ANGLE OHL CTL1 HAL 45.900 108.89 ! glycerol ANGLE OHL CTL2 HAL 45.900 108.89 ! glycerol ANGLE OHL CTL3 HAL 45.900 108.89 ! glycerol ANGLE O2L SL O2L 130.0 109.47 UB 35.0 2.45 ! methylsulfate ANGLE O2L SL OSL 85.0 98.0 ! methylsulfate ANGLE CTL2 OSL SL 15.0 109.0 UB 27.00 1.90 ! methylsulfate ANGLE CTL3 OSL SL 15.0 109.0 UB 27.00 1.90 ! methylsulfate !HT OT HT 55.0 104.52 ! FROM TIPS3P GEOMETRY ANGLE HAL2 CEL2 CEL2 55.50 120.50 ! ethene, yin,adm jr., 12/95 ANGLE HAL2 CEL2 HAL2 19.00 119.00 ! propene, yin,adm jr., 12/95 ANGLE HAL1 CEL1 CEL2 42.00 118.00 ! propene, yin,adm jr., 12/95 ANGLE HAL1 CEL1 CTL3 22.00 117.00 ! propene, yin,adm jr., 12/95 ANGLE CEL2 CEL1 CTL3 47.00 125.20 ! propene, yin,adm jr., 12/95 ANGLE HAL CTL3 CEL1 42.00 111.50 ! 2-butene, yin,adm jr., 12/95 ANGLE HAL2 CEL2 CEL1 45.00 120.50 ! propene, yin,adm jr., 12/95 ANGLE HAL1 CEL1 CTL2 40.00 116.00 ! 1-butene; from propene, yin,adm jr., 12/95 ANGLE HAL CTL2 CEL1 45.00 111.50 ! 1-butene; from propene, yin,adm jr., 12/95 ANGLE CEL2 CEL1 CTL2 48.00 126.00 ! 1-butene; from propene, yin,adm jr., 12/95 ANGLE CEL1 CTL2 CTL3 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95 ANGLE HAL1 CEL1 CEL1 52.00 119.50 ! 2-butene, yin,adm jr., 12/95 ANGLE CEL1 CEL1 CTL3 48.00 123.50 ! 2-butene, yin,adm jr., 12/95 DIHEDRAL C CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c DIHEDRAL C CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c DIHEDRAL 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 DIHEDRAL CA CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! JES 8/25/89 DIHEDRAL CA CPT CPT CA 3.1000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL CA CT2 CT1 C 0.0400 3 0.00 ! ALLOW ARO ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 DIHEDRAL CA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL CA NY CPT CA 3.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL 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 DIHEDRAL CC CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 DIHEDRAL 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 DIHEDRAL CC CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c DIHEDRAL 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 DIHEDRAL 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 DIHEDRAL CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c DIHEDRAL CE1 CE1 CT3 HA 0.0300 3 0.00 ! ! for butene, yin/adm jr., 12/95 DIHEDRAL CE2 CE1 CT2 CT3 0.5000 3 0.00 ! ! for butene, yin/adm jr., 12/95 DIHEDRAL CE2 CE1 CT2 HA 0.1200 3 0.00 ! ! for butene, yin/adm jr., 12/95 DIHEDRAL CE2 CE1 CT3 HA 0.0500 3 180.00 ! ! for propene, yin/adm jr., 12/95 DIHEDRAL CP1 C N CP1 MULTIPLE= 2 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL 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 DIHEDRAL 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 DIHEDRAL CP2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CP2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CP3 N C CP1 MULTIPLE= 2 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CP3 N CP1 C 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CP3 N CP1 CC 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CP3 N CP1 CP2 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CP3 NP CP1 C 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CP3 NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL 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 DIHEDRAL CP3 NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CPH2 NR1 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 DIHEDRAL CPH2 NR2 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 DIHEDRAL CPH2 NR3 CPH1 CPH1 12.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 DIHEDRAL CPT CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL CPT CPT CA CA 3.1000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL CPT CPT CY CA 4.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL CPT CPT NY CA 5.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL CT1 C N CP1 MULTIPLE= 2 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CT1 C N CP3 MULTIPLE= 2 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CT1 C NH1 CT1 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL CT1 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c DIHEDRAL CT1 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI ! ethylbenzene ethyl rotation, adm jr. 3/7/92 DIHEDRAL CT1 CT2 CPH1 CPH1 MULTIPLE= 3 0.2000 1 0.00 ! ALLOW ARO ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 0.2700 2 0.00 ! ALLOW ARO ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 0.0000 3 0.00 ! ALLOW ARO ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 DIHEDRAL CT1 CT2 CY CA 0.2300 2 180.00 ! ALLOW ARO ! from ethylbenzene, adm jr., 3/7/92 DIHEDRAL CT1 CT2 CY CPT 0.2300 2 180.00 ! ALLOW ARO ! from ethylbenzene, adm jr., 3/7/92 DIHEDRAL CT1 NH1 C CP1 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 2.5000 2 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CT2 C N CP1 MULTIPLE= 2 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CT2 C N CP3 MULTIPLE= 2 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CT2 C NH1 CT1 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL CT2 C NH1 CT2 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL CT2 CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! JES 8/25/89 toluene and ethylbenzene DIHEDRAL CT2 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 DIHEDRAL CT2 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2 DIHEDRAL CT2 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL CT2 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c DIHEDRAL CT2 CT2 CPH1 CPH1 0.4000 1 0.00 ! ALLOW ARO ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89 DIHEDRAL CT2 CT2 CT2 CT2 0.1500 1 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92, butane trans/gauche DIHEDRAL CT2 CT2 NH1 C 1.8000 1 0.00 ! ALLOW PEP ! from CT2 CT1 NH1 C, for lactams, adm jr. DIHEDRAL CT2 CY CPT CA 3.0000 2 180.00 ! ALLOW ARO ! JWK DIHEDRAL CT2 CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO !JWK DIHEDRAL CT2 NH1 C CP1 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 2.5000 2 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CT2 NH1 C CT1 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL CT2 SM SM CT2 MULTIPLE= 3 1.0000 1 0.00 ! ALLOW ALI SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) 4.1000 2 0.00 ! ALLOW ALI SUL ION ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) 0.9000 3 0.00 ! ALLOW ALI SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) DIHEDRAL CT3 C N CP1 MULTIPLE= 2 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CT3 C N CP3 MULTIPLE= 2 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CT3 C NH1 CT1 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL CT3 C NH1 CT2 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP ! for acetylated GLY N-terminus, adm jr. 2.5000 2 180.00 ! ALLOW PEP ! for acetylated GLY N-terminus, adm jr. DIHEDRAL CT3 C NH1 CT3 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! toluene, adm jr., 3/7/92 DIHEDRAL CT3 CE1 CE2 HA2 5.2000 2 180.00 ! ! for propene, yin/adm jr., 12/95 DIHEDRAL CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 DIHEDRAL CT3 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c DIHEDRAL CT3 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI ! ethylbenzene ethyl rotation, adm jr. 3/7/92 DIHEDRAL CT3 CT2 CPH1 CPH1 MULTIPLE= 3 0.2000 1 0.00 ! ALLOW ARO ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 0.2700 2 0.00 ! ALLOW ARO ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 0.0000 3 0.00 ! ALLOW ARO ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 DIHEDRAL CT3 CT2 CT2 CT2 0.1500 1 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92, butane trans/gauche DIHEDRAL CT3 CT2 CT2 CT3 0.1500 1 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92, butane trans/gauche DIHEDRAL CT3 CT2 CY CA 0.2300 2 180.00 ! ALLOW ARO ! from ethylbenzene, adm jr., 3/7/92 DIHEDRAL CT3 CT2 CY CPT 0.2300 2 180.00 ! ALLOW ARO ! from ethylbenzene, adm jr., 3/7/92 DIHEDRAL CT3 CT2 S CT3 MULTIPLE= 2 0.2400 1 180.00 ! ALOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) 0.3700 3 0.00 ! ALOW ALI SUL ION ! DTN 8/24/90 DIHEDRAL CT3 NH1 C CP1 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 2.5000 2 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL CT3 NH1 C CT1 MULTIPLE= 2 1.6000 1 0.00 ! ALLOW PEP ! Revised to adjust NMA cis/trans energy difference. (LK) 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL CT3 S CT2 CT2 MULTIPLE= 2 0.2400 1 180.00 ! ALOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) 0.3700 3 0.00 ! ALOW ALI SUL ION ! expt. MeEtS, 3/26/92 (FL) DIHEDRAL CT3 SM SM CT3 MULTIPLE= 3 1.0000 1 0.00 ! ALLOW ALI SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) 4.1000 2 0.00 ! ALLOW ALI SUL ION ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) 0.9000 3 0.00 ! ALLOW ALI SUL ION ! improved CSSC dihedral in DMDS 5/15/92 (FL) DIHEDRAL CY CA NY CPT 5.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL CY CPT CA CA 3.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL CY CPT CPT CA 10.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL 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 DIHEDRAL H NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL H NH1 C CT2 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL H NH1 C CT3 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL H NH1 CT1 C 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL H NH1 CT1 CC 0.0000 1 0.00 ! ALLOW PEP POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters DIHEDRAL H NH1 CT1 CD 0.0000 1 0.00 ! ALLOW PEP POL ! adm jr. 5/02/91, acetic acid pure solvent DIHEDRAL H NH1 CT1 CT1 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL H NH1 CT1 CT2 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL H NH1 CT1 CT3 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL H NH1 CT2 C 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL H NH1 CT2 CC 0.0000 1 0.00 ! ALLOW PEP POL ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 DIHEDRAL H NH1 CT2 CD 0.0000 1 0.00 ! ALLOW PEP POL ! adm jr. 5/02/91, acetic acid pure solvent DIHEDRAL H NH1 CT2 CT2 0.0000 1 0.00 ! ALLOW PEP ! from H NH1 CT2 CT3, for lactams, adm jr. DIHEDRAL H NH1 CT2 CT3 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL H NH2 CC CT1 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO ! adm jr. 4/10/91, acetamide update DIHEDRAL H NH2 CC CT2 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO ! adm jr. 4/10/91, acetamide update DIHEDRAL H NH2 CC CT3 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO ! adm jr. 4/10/91, acetamide update DIHEDRAL 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 DIHEDRAL H NR1 CPH1 CPH1 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 7/20/89 DIHEDRAL H NR1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H DIHEDRAL H NR1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H DIHEDRAL H NR3 CPH1 CPH1 1.4000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL H NR3 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA DIHEDRAL H NR3 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA DIHEDRAL H NY CA CY 0.8000 2 180.00 ! ALLOW ARO !adm jr., 12/30/91, for jwk DIHEDRAL H NY CPT CA 0.8000 2 180.00 ! ALLOW ARO !adm jr., 12/30/91, for jwk DIHEDRAL H NY CPT CPT 0.8000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL 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 DIHEDRAL H OH1 CT1 CT1 MULTIPLE= 3 1.3300 1 0.00 ! ALLOW ALC ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 0.1800 2 0.00 ! ALLOW ALC ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 0.3200 3 0.00 ! ALLOW ALC ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 DIHEDRAL H OH1 CT1 CT3 MULTIPLE= 3 1.3300 1 0.00 ! ALLOW ALC ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 0.1800 2 0.00 ! ALLOW ALC ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 0.3200 3 0.00 ! ALLOW ALC ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 DIHEDRAL H OH1 CT2 CT1 MULTIPLE= 3 1.3000 1 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 0.3000 2 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 0.4200 3 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 DIHEDRAL H OH1 CT2 CT2 MULTIPLE= 3 1.3000 1 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 0.3000 2 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 0.4200 3 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 DIHEDRAL H OH1 CT2 CT3 MULTIPLE= 3 1.3000 1 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 0.3000 2 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 0.4200 3 0.00 ! ALLOW ALC ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 DIHEDRAL HA CA CA CA 3.5000 2 180.00 ! ALLOW ARO ! adm jr., 10/02/89 DIHEDRAL HA CA CA CPT 3.5000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL HA CA CA HA 2.5000 2 180.00 ! ALLOW ARO ! ADM JR., 10/02/89 DIHEDRAL HA CA CPT CPT 3.0000 2 180.00 ! ALLOW ARO ! TRP (JES) DIHEDRAL HA CA CPT CY 4.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL HA CA CY CPT 1.2000 2 180.00 ! ALLOW ARO ! JWK DIHEDRAL HA CA CY CT2 1.2000 2 180.00 ! ALLOW ARO ! JWK DIHEDRAL HA CA NY CPT 3.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL HA CA NY H 1.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL HA CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL ! adm jr. 4/10/91, acetamide update DIHEDRAL HA CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HA CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HA CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HA CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 DIHEDRAL HA CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 DIHEDRAL HA CT2 CY CA 0.2500 2 180.00 ! ALLOW ARO ! JWK DIHEDRAL HA CT2 CY CPT 0.2500 2 180.00 ! ALLOW ARO ! JWK DIHEDRAL HA CT2 NH1 C 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential DIHEDRAL HA CT2 NH1 H 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential DIHEDRAL HA CT2 S CT3 0.2800 3 0.00 ! ALLOW ALI SUL ION ! DTN 8/24/90 DIHEDRAL HA CT3 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 DIHEDRAL HA CT3 CS HA 0.1600 3 0.00 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 DIHEDRAL HA CT3 CT2 CA 0.0400 3 0.00 ! ALLOW ARO ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 DIHEDRAL HA CT3 NH1 C 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential DIHEDRAL HA CT3 NH1 H 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential DIHEDRAL HA CT3 S CT2 0.2800 3 0.00 ! ALLOW ALI SUL ION ! DTN 8/24/90 DIHEDRAL HA CY CA CPT 1.2000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL HA CY CA HA 1.2000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL HA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL HA CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL HA1 CE1 CE2 HA2 5.2000 2 180.00 ! ! for propene, yin/adm jr., 12/95 DIHEDRAL HA1 CE1 CT2 HA 0.8700 3 0.00 ! ! for butene, yin/adm jr., 12/95 DIHEDRAL HA1 CE1 CT2 CT3 0.1200 3 0.00 ! ! for butene, yin/adm jr., 12/95 DIHEDRAL HA1 CE1 CT3 HA 0.3400 3 0.00 ! ! for butene, yin/adm jr., 12/95 DIHEDRAL HA2 CE2 CE1 CT2 5.2000 2 180.00 ! ! for butene, yin/adm jr., 12/95 DIHEDRAL HB CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HB CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HB CP1 NP CP3 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HB CT1 NH1 C 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL HB CT1 NH1 H 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL HB CT2 NH1 C 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL HB CT2 NH1 H 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL HB CT3 NH1 C 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL HB CT3 NH1 H 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL HC NP CP1 C 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HC NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL 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 DIHEDRAL HC NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HC NP CP1 HB 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HC NP CP3 CP2 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HC NP CP3 HA 0.0800 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL HP CA CA CA 4.2000 2 180.00 ! ALLOW ARO ! JES 8/25/89 benzene DIHEDRAL HP CA CA CPT 3.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL HP CA CA CT2 4.2000 2 180.00 ! ALLOW ARO ! JES 8/25/89 toluene and ethylbenzene DIHEDRAL HP CA CA CT3 4.2000 2 180.00 ! ALLOW ARO ! toluene, adm jr., 3/7/92 DIHEDRAL HP CA CA HP 2.4000 2 180.00 ! ALLOW ARO ! JES 8/25/89 benzene DIHEDRAL HP CA CPT CPT 3.0000 2 180.00 ! ALLOW ARO ! JWK indole 05/14/91 DIHEDRAL HP CA CPT CY 3.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL HP CA CY CPT 2.0000 2 180.00 ! ALLOW ARO !adm jr., 12/30/91, for jwk DIHEDRAL HP CA CY CT2 1.2000 2 180.00 ! ALLOW ARO ! JWK indole 05/14/91 DIHEDRAL HP CA NY CPT 2.0000 2 180.00 ! ALLOW ARO !adm jr., 12/30/91, for jwk DIHEDRAL HP CA NY H 0.4000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL HP CY CA HP 1.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL HP CY CPT CA 2.8000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL HP CY CPT CPT 2.8000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL HR1 CPH1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL HR1 CPH1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL HR1 CPH1 CPH1 HR1 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90, his DIHEDRAL HR1 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL HR1 CPH1 NR3 H 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL HR1 CPH2 NR1 CPH1 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL HR1 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL HR1 CPH2 NR2 CPH1 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL HR2 CPH2 NR3 CPH1 3.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL HR2 CPH2 NR3 H 0.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90, YES, 0.0 DIHEDRAL HR3 CPH1 CPH1 CT2 2.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params DIHEDRAL HR3 CPH1 CPH1 CT3 2.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params DIHEDRAL HR3 CPH1 CPH1 HR3 2.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params DIHEDRAL HR3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params DIHEDRAL HR3 CPH1 NR1 H 1.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params DIHEDRAL HR3 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params DIHEDRAL HS S CT2 CT1 MULTIPLE= 3 0.2400 1 0.00 ! ALLOW ALI SUL ION ! methanethiol pure solvent, adm jr., 6/22/92 0.1500 2 0.00 ! ALLOW ALI SUL ION ! methanethiol pure solvent, adm jr., 6/22/92 0.2700 3 0.00 ! ALLOW ALI SUL ION ! methanethiol pure solvent, adm jr., 6/22/92 DIHEDRAL HS S CT2 CT3 MULTIPLE= 3 0.2400 1 0.00 ! ALLOW ALI SUL ION ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 0.1500 2 0.00 ! ALLOW ALI SUL ION ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 0.2700 3 0.00 ! ALLOW ALI SUL ION ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 DIHEDRAL HS S CT2 HA 0.2000 3 0.00 ! ALLOW ALI SUL ION ! methanethiol pure solvent, adm jr., 6/22/92 DIHEDRAL HS S CT3 HA 0.2000 3 0.00 ! ALLOW ALI SUL ION ! methanethiol pure solvent, adm jr., 6/22/92 DIHEDRAL N C CP1 CP2 MULTIPLE= 2 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL N C CP1 HB MULTIPLE= 2 0.4000 1 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL N C CP1 N MULTIPLE= 2 0.3000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 -0.3000 4 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL 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 DIHEDRAL 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 DIHEDRAL 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 DIHEDRAL N C CT1 HB 0.0000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL N C CT2 HB 0.0000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL N C CT3 HA 0.0000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL N CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 DIHEDRAL NH1 C CP1 CP2 MULTIPLE= 2 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL NH1 C CP1 HB MULTIPLE= 2 0.4000 1 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL NH1 C CP1 N MULTIPLE= 2 0.3000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 -0.3000 4 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL NH1 C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) DIHEDRAL NH1 C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) DIHEDRAL NH1 C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) DIHEDRAL NH1 C CT1 HB 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL NH1 C CT1 NH1 0.6000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 DIHEDRAL NH1 C CT2 CT2 0.0000 1 0.00 ! ALLOW PEP ! from NH1 C CT1 CT2, for lactams, adm jr. DIHEDRAL NH1 C CT2 HA 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential DIHEDRAL NH1 C CT2 HB 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL NH1 C CT2 NH1 0.6000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 DIHEDRAL NH1 C CT3 HA 0.0000 3 0.00 ! ALLOW PEP ! LK for autogenerate dihe, sp2-methyl, no dihedral potential DIHEDRAL 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 DIHEDRAL 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 DIHEDRAL NH2 CC CP1 CP2 MULTIPLE= 2 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL NH2 CC CP1 HB MULTIPLE= 2 0.4000 1 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL NH2 CC CP1 N MULTIPLE= 2 0.3000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 -0.3000 4 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL NH2 CC CT2 HA 0.0000 3 180.00 ! ALLOW POL ! adm jr., 8/13/90 acetamide geometry and vibrations DIHEDRAL 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 DIHEDRAL 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 DIHEDRAL NH3 CT1 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 DIHEDRAL 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 DIHEDRAL NH3 CT2 C NH1 0.4000 1 0.00 ! ALLOW PEP PRO ! adm jr. 3/24/92, for PRES GLYP DIHEDRAL NH3 CT2 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 DIHEDRAL 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 DIHEDRAL 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 DIHEDRAL 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 DIHEDRAL NR1 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA DIHEDRAL NR1 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA DIHEDRAL NR1 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params DIHEDRAL NR1 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR1 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR1 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR1 CPH1 CT2 HA 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR1 CPH1 CT3 HA 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR1 CPH2 NR2 CPH1 14.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 DIHEDRAL NR2 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA DIHEDRAL NR2 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA DIHEDRAL NR2 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params DIHEDRAL NR2 CPH1 CPH1 NR1 14.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 DIHEDRAL NR2 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO ! HIS CB-CG TORSION, DIHEDRAL NR2 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO ! HIS CB-CG TORSION, DIHEDRAL NR2 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO ! HIS CB-CG TORSION, DIHEDRAL NR2 CPH1 CT2 HA 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR2 CPH1 CT3 HA 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR2 CPH2 NR1 CPH1 14.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 DIHEDRAL NR2 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 DIHEDRAL NR3 CPH1 CPH1 CT2 2.5000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL NR3 CPH1 CPH1 CT3 2.5000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL NR3 CPH1 CPH1 HR1 2.5000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL NR3 CPH1 CPH1 NR3 12.0000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL NR3 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR3 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR3 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR3 CPH1 CT2 HA 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR3 CPH1 CT3 HA 0.1900 3 0.00 ! ALLOW ARO ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 DIHEDRAL NR3 CPH2 NR3 CPH1 12.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/20/89 DIHEDRAL NR3 CPH2 NR3 H 1.4000 2 180.00 ! ALLOW ARO ! his, adm jr., 6/27/90 DIHEDRAL NY CA CY CPT 4.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL NY CA CY CT2 3.5000 2 180.00 ! ALLOW ARO ! JWK DIHEDRAL NY CA CY HA 3.5000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL NY CA CY HP 3.5000 2 180.00 ! ALLOW ARO ! JWK indole 05/14/91 DIHEDRAL NY CPT CA CA 2.8000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL NY CPT CA HA 4.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 DIHEDRAL NY CPT CA HP 3.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL NY CPT CPT CA 10.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL NY CPT CPT CY 5.0000 2 180.00 ! ALLOW ARO ! JWK 05/14/91 fit to indole DIHEDRAL O C CP1 CP2 MULTIPLE= 2 0.4000 1 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL O C CP1 HB MULTIPLE= 2 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL 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 DIHEDRAL O C CT1 CT1 1.4000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c DIHEDRAL O C CT1 CT2 1.4000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c DIHEDRAL O C CT1 CT3 1.4000 1 0.00 ! ALLOW PEP ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c DIHEDRAL O C CT1 HB 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL O C CT1 NH1 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL O C CT1 NH3 0.0000 1 0.00 ! ALLOW PEP PRO ! Backbone parameter set made complete RLD 8/8/90 DIHEDRAL O C CT2 CT2 1.4000 1 0.00 ! ALLOW PEP ! from O C CT1 CT2, for lactams, adm jr. DIHEDRAL O C CT2 HA 0.0000 3 180.00 ! ALLOW POL ! adm jr., 8/13/90 acetamide geometry and vibrations DIHEDRAL O C CT2 HB 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL O C CT2 NH1 0.0000 1 0.00 ! ALLOW PEP ! Alanine Dipeptide ab initio calc's (LK) DIHEDRAL O C CT2 NH3 0.0000 1 0.00 ! ALLOW PEP PRO ! Backbone parameter set made complete RLD 8/8/90 DIHEDRAL O C CT3 HA 0.0000 3 180.00 ! ALLOW POL ! adm jr., 8/13/90 acetamide geometry and vibrations DIHEDRAL O C N CP1 MULTIPLE= 2 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL O C N CP3 MULTIPLE= 2 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.3000 4 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL O C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL O C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL O C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL O C NH1 H 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) DIHEDRAL O CC CP1 CP2 MULTIPLE= 2 0.4000 1 180.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL O CC CP1 HB MULTIPLE= 2 0.4000 1 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 0.6000 2 0.00 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL 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 DIHEDRAL O CC CT2 HA 0.0000 3 180.00 ! ALLOW POL ! adm jr. 4/05/91, for asn,asp,gln,glu and cters DIHEDRAL O CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO ! adm jr. 4/10/91, acetamide update DIHEDRAL OB CD OS CT2 MULTIPLE= 2 0.9650 1 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate 3.8500 2 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate DIHEDRAL OB CD OS CT3 MULTIPLE= 2 0.9650 1 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate 3.8500 2 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate DIHEDRAL OC CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! adm jr. 8/27/91, phenoxide DIHEDRAL OC CA CA HP 4.2000 2 180.00 ! ALLOW ARO ! adm jr. 8/27/91, phenoxide DIHEDRAL 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 DIHEDRAL OC CC CP1 HB 0.1600 3 0.00 ! ALLOW PEP PRO POL ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL 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 DIHEDRAL 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 DIHEDRAL OC CC CT1 NH3 3.2000 2 180.00 ! ALLOW PEP PRO ! adm jr. 4/17/94, zwitterionic glycine DIHEDRAL OC CC CT2 NH3 3.2000 2 180.00 ! ALLOW PEP PRO ! adm jr. 4/17/94, zwitterionic glycine DIHEDRAL OH1 CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! JES 8/25/89 phenol DIHEDRAL OH1 CA CA HP 4.2000 2 180.00 ! ALLOW ARO ! JES 8/25/89 phenol DIHEDRAL S CT2 CT2 HA 0.0100 3 0.00 ! ALLOW ALI SUL ION ! DTN 8/24/90 DIHEDRAL SM CT2 CT2 HA 0.0100 3 0.00 ! ALLOW ALI SUL ION ! DTN 8/24/90 DIHEDRAL 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 DIHEDRAL 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 DIHEDRAL SM SM CT2 HA 0.1580 3 0.00 ! ALLOW ALI SUL ION ! expt. dimethyldisulfide, 3/26/92 (FL) DIHEDRAL SM SM CT3 HA 0.1580 3 0.00 ! ALLOW ALI SUL ION ! expt. dimethyldisulfide, 3/26/92 (FL) DIHEDRAL SS CS CT3 HA 0.1500 3 0.00 ! ALLOW SUL ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 DIHEDRAL X C C X 4.0000 2 180.00 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) DIHEDRAL X C NC2 X 2.2500 2 180.00 ! ALLOW PEP POL ARO ! 9.0->2.25 GUANIDINIUM (KK) DIHEDRAL 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 DIHEDRAL X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate DIHEDRAL X CE1 CE1 X 5.2000 2 180.00 ! ! for butene, yin/adm jr., 12/95 DIHEDRAL X CE2 CE2 X 4.9000 2 180.00 ! ! for ethene, yin/adm jr., 12/95 DIHEDRAL 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 DIHEDRAL X CP1 CC X 0.0000 6 180.00 ! ALLOW POL PEP ! changed to 0.0 RLD 5/19/92 DIHEDRAL X CP1 CD X 0.0000 6 180.00 ! ALLOW POL PEP ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 DIHEDRAL X CP1 CP2 X 0.1400 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL X CP2 CP2 X 0.1600 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL X CP3 CP2 X 0.1400 3 0.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 DIHEDRAL X CPA CPB X 0.0000 2 0.00 ! ALLOW HEM ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) DIHEDRAL X CPA CPM X 0.0000 2 0.00 ! ALLOW HEM ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) DIHEDRAL X CPB C X 3.0000 2 180.00 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) DIHEDRAL X CPB CPB X 0.0000 2 0.00 ! ALLOW HEM ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) DIHEDRAL X CPB CT2 X 0.0000 6 0.00 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) DIHEDRAL X CPB CT3 X 0.0000 6 0.00 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) DIHEDRAL X CPT CPT X 0.0000 2 180.00 ! ALLOW ARO ! JWK indole 05/14/91 DIHEDRAL 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) DIHEDRAL X CT1 CD X 0.0000 6 180.00 ! ALLOW POL PEP ! adm jr. 3/19/92, from lipid methyl acetate DIHEDRAL X CT1 CT1 X 0.2000 3 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 DIHEDRAL X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 DIHEDRAL X CT1 CT3 X 0.2000 3 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 DIHEDRAL X CT1 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL ! 0.715->0.10 METHYLAMMONIUM (KK) DIHEDRAL X CT1 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO ! EMB 11/21/89 methanol vib fit DIHEDRAL X CT1 OS X -0.1000 3 0.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate DIHEDRAL X CT2 CA X 0.0000 6 0.00 ! ALLOW ALI ARO ! toluene, adm jr., 3/7/92 DIHEDRAL 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) DIHEDRAL X CT2 CD X 0.0000 6 180.00 ! ALLOW POL PEP ! adm jr. 3/19/92, from lipid methyl acetate DIHEDRAL X CT2 CT2 X 0.1950 3 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 DIHEDRAL X CT2 CT3 X 0.1600 3 0.00 ! ALLOW ALI ! rotation barrier in Ethane (SF) DIHEDRAL X CT2 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL ! methylguanidinium, adm jr., 3/26/92 DIHEDRAL X CT2 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL ! 0.715->0.10 METHYLAMMONIUM (KK) DIHEDRAL X CT2 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO ! EMB 11/21/89 methanol vib fit DIHEDRAL X CT2 OS X -0.1000 3 0.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate DIHEDRAL X CT3 CA X 0.0000 6 0.00 ! ALLOW ALI ARO ! toluene, adm jr., 3/7/92 DIHEDRAL 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) DIHEDRAL X CT3 CD X 0.0000 6 180.00 ! ALLOW POL PEP ! adm jr. 3/19/92, from lipid methyl acetate DIHEDRAL X CT3 CT3 X 0.1550 3 0.00 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 DIHEDRAL X CT3 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL ! methylguanidinium, adm jr., 3/26/92 DIHEDRAL X CT3 NH2 X 0.1100 3 0.00 ! ALLOW POL ! methylamine geom/freq, adm jr., 6/2/92 DIHEDRAL X CT3 NH3 X 0.0900 3 0.00 ! ALLOW ALI POL ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92 DIHEDRAL X CT3 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO ! EMB 11/21/89 methanol vib fit DIHEDRAL X CT3 OS X -0.1000 3 0.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate DIHEDRAL X FE CM X 0.0500 4 0.00 ! ALLOW HEM ! Heme (6-liganded): ligands (KK 05/13/91) DIHEDRAL X FE NPH X 0.0000 2 0.00 ! ALLOW HEM ! Heme (6-liganded): for "ic para" only (KK 05/13/91) DIHEDRAL X FE OM X 0.0000 4 0.00 ! ALLOW HEM ! Heme (6-liganded): ligands (KK 05/13/91) DIHEDRAL X NPH CPA X 0.0000 2 0.00 ! ALLOW HEM ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) ! lipid section DIHEDRAL X CTL1 OHL X 0.14 3 0.00 ! glycerol DIHEDRAL X CTL2 OHL X 0.14 3 0.00 ! glycerol DIHEDRAL X CTL3 OHL X 0.14 3 0.00 ! glycerol DIHEDRAL OBL CL CTL2 HAL 0.00 6 180.00 ! acetic acid DIHEDRAL OBL CL CTL3 HAL 0.00 6 180.00 ! acetic acid DIHEDRAL OSL CL CTL2 HAL 0.00 6 180.00 ! acetic acid DIHEDRAL OSL CL CTL3 HAL 0.00 6 180.00 ! acetic acid DIHEDRAL OBL CL OSL CTL1 MULTIPLE= 2 0.965 1 180.00 ! methyl acetate 3.85 2 180.00 ! methyl acetate DIHEDRAL OBL CL OSL CTL2 MULTIPLE= 2 0.965 1 180.00 ! methyl acetate 3.85 2 180.00 ! methyl acetate DIHEDRAL OBL CL OSL CTL3 MULTIPLE= 2 0.965 1 180.00 ! methyl acetate 3.85 2 180.00 ! methyl acetate DIHEDRAL X CL OSL X 2.05 2 180.00 ! methyl acetate DIHEDRAL X CTL2 CL X 0.05 6 180.00 ! methyl acetate DIHEDRAL X CTL3 CL X 0.05 6 180.00 ! methyl acetate DIHEDRAL X CL OHL X 2.05 2 180.00 ! acetic acid DIHEDRAL HAL CTL2 CL OHL 0.00 6 180.00 DIHEDRAL HAL CTL3 CL OHL 0.00 6 180.00 DIHEDRAL OSL PL OSL CTL2 MULTIPLE= 2 0.95 2 0.00 ! phosphate 0.50 3 0.00 ! phosphate DIHEDRAL O2L PL OSL CTL2 0.10 3 0.00 ! phosphate DIHEDRAL OSL PL OSL CTL3 MULTIPLE= 2 0.95 2 0.00 ! phosphate 0.50 3 0.00 ! phosphate DIHEDRAL O2L PL OSL CTL3 0.10 3 0.00 ! phosphate DIHEDRAL OHL PL OSL CTL2 MULTIPLE= 2 0.95 2 0.00 ! phosphate 0.50 3 0.00 ! phosphate DIHEDRAL OHL PL OSL CTL3 MULTIPLE= 2 0.95 2 0.00 ! phosphate 0.50 3 0.00 ! phosphate DIHEDRAL X OHL PL X 0.30 3 0.00 ! phosphate DIHEDRAL X CTL1 OSL X -0.10 3 0.00 ! phosphate DIHEDRAL X CTL2 OSL X -0.10 3 0.00 ! phosphate DIHEDRAL X CTL3 OSL X -0.10 3 0.00 ! phosphate DIHEDRAL CTL3 CTL2 OSL CL 0.7 1 180.00 ! ethyl acetate, 12/92 DIHEDRAL CTL2 CTL2 OSL CL 0.7 1 180.00 ! ethyl acetate, 12/92 DIHEDRAL CTL3 CTL1 OSL CL 0.7 1 180.00 ! ethyl acetate, 12/92 DIHEDRAL CTL2 CTL1 OSL CL 0.7 1 180.00 ! ethyl acetate, 12/92 DIHEDRAL CTL1 CTL2 CL OSL MULTIPLE= 2 -0.15 1 180.00 ! methyl propionate, 12/92 0.53 2 180.00 ! methyl propionate, 12/92 DIHEDRAL CTL2 CTL2 CL OSL MULTIPLE= 2 -0.15 1 180.00 ! methyl propionate, 12/92 0.53 2 180.00 ! methyl propionate, 12/92 DIHEDRAL CTL3 CTL2 CL OSL MULTIPLE= 2 -0.15 1 180.00 ! methyl propionate, 12/92 0.53 2 180.00 ! methyl propionate, 12/92 DIHEDRAL X CTL2 NTL X 0.26 3 0.00 ! tetramethylammonium DIHEDRAL X CTL3 NTL X 0.23 3 0.00 ! tetramethylammonium DIHEDRAL X CTL2 NH3L X 0.10 3 0.00 ! ethanolamine DIHEDRAL NH3L CTL2 CTL2 OHL 0.7 1 180.00 ! ethanolamine DIHEDRAL NH3L CTL2 CTL2 OSL 0.7 1 180.00 ! ethanolamine DIHEDRAL NTL CTL2 CTL2 OHL MULTIPLE= 2 4.3 1 180.00 ! choline, 12/92 -0.4 3 180.00 ! choline, 12/92 DIHEDRAL NTL CTL2 CTL2 OSL MULTIPLE= 2 3.3 1 180.00 ! choline, 12/92 -0.4 3 180.00 ! choline, 12/92 DIHEDRAL CTL3 CTL2 CTL2 CTL3 0.15 1 0.00 ! alkane, 3/92 DIHEDRAL CTL2 CTL2 CTL2 CTL2 0.15 1 0.00 ! alkane, 3/92 DIHEDRAL CTL2 CTL2 CTL2 CTL3 0.15 1 0.00 ! alkane, 3/92 DIHEDRAL X CTL1 CTL1 X 0.200 3 0.00 ! alkane, 3/92 DIHEDRAL X CTL1 CTL2 X 0.200 3 0.00 ! alkane, 3/92 DIHEDRAL X CTL1 CTL3 X 0.200 3 0.00 ! alkane, 3/92 DIHEDRAL X CTL2 CTL2 X 0.195 3 0.00 ! alkane, 3/92 DIHEDRAL X CTL2 CTL3 X 0.160 3 0.00 ! alkane, 3/92 DIHEDRAL X CTL3 CTL3 X 0.155 3 0.00 ! alkane, 3/92 DIHEDRAL HAL CTL3 OSL SL 0.00 3 0.00 ! methylsulfate DIHEDRAL CTL2 OSL SL O2L 0.00 3 0.00 ! methylsulfate DIHEDRAL CTL3 OSL SL O2L 0.00 3 0.00 ! methylsulfate DIHEDRAL X CEL2 CEL2 X 4.9000 2 180.00 ! ethene, yin,adm jr., 12/95 DIHEDRAL HAL1 CEL1 CEL2 HAL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95 DIHEDRAL CTL3 CEL1 CEL2 HAL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95 DIHEDRAL CEL2 CEL1 CTL3 HAL 0.050 3 180.00 ! propene, yin,adm jr., 12/95 DIHEDRAL HAL2 CEL2 CEL1 CTL2 5.2000 2 180.00 ! butene, yin,adm jr., 12/95 DIHEDRAL HAL1 CEL1 CTL2 HAL 0.8700 3 0.00 ! butene, yin,adm jr., 12/95 DIHEDRAL HAL1 CEL1 CTL2 CTL3 0.1200 3 0.00 ! butene, yin,adm jr., 12/95 DIHEDRAL CEL2 CEL1 CTL2 CTL3 0.5000 3 0.00 ! butene, yin,adm jr., 12/95 DIHEDRAL CEL2 CEL1 CTL2 HAL 0.1200 3 0.00 ! butene, yin,adm jr., 12/95 DIHEDRAL X CEL1 CEL1 X 5.2000 2 180.00 ! butene, yin,adm jr., 12/95 DIHEDRAL CEL1 CEL1 CTL3 HAL 0.0300 3 0.00 ! butene, yin,adm jr., 12/95 DIHEDRAL HAL1 CEL1 CTL3 HAL 0.3400 3 0.00 ! butene, yin,adm jr., 12/95 IMPROPER CPB CPA NPH CPA 20.8000 0 0.0000 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) IMPROPER CPB X X C 90.0000 0 0.0000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) IMPROPER CT2 X X CPB 90.0000 0 0.0000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) IMPROPER CT3 X X CPB 90.0000 0 0.0000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) IMPROPER HA C C HA 20.0000 0 0.0000 ! ALLOW PEP POL ARO ! Heme vinyl substituent (KK, from propene (JCS)) IMPROPER HA CPA CPA CPM 29.4000 0 0.0000 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) IMPROPER HA CPB C C 20.0000 0 0.0000 ! ALLOW HEM ARO ! Heme (6-liganded): substituents (KK 05/13/91) IMPROPER HA HA C C 20.0000 0 180.0000 ! ALLOW PEP POL ARO ! Heme vinyl substituent (KK, from propene (JCS)) IMPROPER HA2 HA2 CE2 CE2 3.0 0 0.00 ! ! for ethene, yin/adm jr., 12/95 IMPROPER HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO ! his, adm jr., 7/05/90 IMPROPER HR1 NR2 NR1 CPH2 0.5000 0 0.0000 ! ALLOW ARO ! his, adm jr., 7/05/90 IMPROPER HR3 CPH1 NR1 CPH1 0.5000 0 0.0000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params IMPROPER HR3 CPH1 NR2 CPH1 0.5000 0 0.0000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params IMPROPER HR3 CPH1 NR3 CPH1 1.0000 0 0.0000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params IMPROPER HR3 NR1 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params IMPROPER HR3 NR2 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO ! adm jr., 3/24/92, maintain old aliphatic H VDW params IMPROPER N C CP1 CP3 0.0000 0 0.0000 ! ALLOW PRO ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 IMPROPER NC2 X X C 40.0000 0 0.0000 ! ALLOW PEP POL ARO ! 5.75->40.0 GUANIDINIUM (KK) IMPROPER NH1 X X H 20.0000 0 0.0000 ! ALLOW PEP POL ARO ! NMA Vibrational Modes (LK) IMPROPER NH2 X X H 4.0000 0 0.0000 ! ALLOW POL ! adm jr., 8/13/90 acetamide geometry and vibrations IMPROPER NPH CPA CPA FE 137.4000 0 0.0000 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) IMPROPER NPH CPA CPB CPB 40.6000 0 0.0000 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) IMPROPER NPH CPA CPM CPA 18.3000 0 0.0000 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) IMPROPER NPH CPM CPB CPA 32.7000 0 0.0000 ! ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) IMPROPER NR1 CPH1 CPH2 H 0.4500 0 0.0000 ! ALLOW ARO ! his, adm jr., 7/05/90 IMPROPER NR1 CPH2 CPH1 H 0.4500 0 0.0000 ! ALLOW ARO ! his, adm jr., 7/05/90 IMPROPER NR3 CPH1 CPH2 H 1.2000 0 0.0000 ! ALLOW ARO ! his, adm jr., 6/27/90 IMPROPER NR3 CPH2 CPH1 H 1.2000 0 0.0000 ! ALLOW ARO ! his, adm jr., 6/27/90 IMPROPER NY CA CY CPT 100.0000 0 0.0000 ! ALLOW ARO !adm jr., 5/15/91, indole 3-21G HE1 out-of-plane surf. IMPROPER O CP1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 IMPROPER O CT1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations IMPROPER O CT2 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations IMPROPER O CT3 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations IMPROPER O HA NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO ! adm jr., 5/13/91, formamide geometry and vibrations IMPROPER O N CT2 CC 120.0000 0 0.0000 ! ALLOW PEP POL PRO ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 IMPROPER O NH2 CP1 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 IMPROPER O NH2 CT1 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations IMPROPER O NH2 CT2 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations IMPROPER O NH2 CT3 CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 8/13/90 acetamide geometry and vibrations IMPROPER O NH2 HA CC 45.0000 0 0.0000 ! ALLOW PEP POL ! adm jr., 5/13/91, formamide geometry and vibrations IMPROPER O X X C 120.0000 0 0.0000 ! ALLOW PEP POL ARO ! NMA Vibrational Modes (LK) IMPROPER OB X X CD 100.0000 0 0.0000 ! ALLOW ALC ARO POL ! adm jr., 10/17/90, acetic acid vibrations IMPROPER OC X X CC 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION ! 90.0->96.0 acetate, single impr (KK) ! lipid section IMPROPER OBL X X CL 100.00 0 0.00 ! acetic acid IMPROPER HAL2 HAL2 CEL2 CEL2 3.00 0 0.00 ! ethene, yin,adm jr., 12/95 { NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch - cutnb 13.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 } !adm jr., 5/08/91, suggested cutoff scheme NBONDS ! -----NONBONDED-LIST-OPTIONS------------------------------- CUTNB= 13.000 TOLERANCE= .500 WMIN= 1.500 ATOM INHIBIT= .250 ! -----ELECTROSTATIC OPTIONS-------------------------------- EPS= 1.000 E14FAC= 1.000 CDIELECTRIC SHIFT ! -----VAN DER WAALS OPTIONS-------------------------------- VSWITCH ! -----SWITCHING /SHIFTING PARAMETERS----------------------- CTONNB= 10.000 CTOFNB= 12.000 ! -----EXCLUSION LIST OPTIONS------------------------------- NBXMOD= 5 ! ---------------------------------------------------------- END NONBONDED C 0.1100 3.5636 0.1100 3.5636 ! ALLOW PEP POL ARO ! ! NMA pure solvent, adm jr., 3/3/93 NONBONDED CA 0.0700 3.5501 0.0700 3.5501 ! ALLOW ARO ! ! benzene (JES) NONBONDED CC 0.0700 3.5636 0.0700 3.5636 ! ALLOW PEP POL ARO ! ! adm jr. 3/3/92, acetic acid heat of solvation NONBONDED CD 0.0700 3.5636 0.0700 3.5636 ! ALLOW POL ! ! adm jr. 3/19/92, acetate a.i. and dH of solvation NONBONDED CE1 0.0680 3.7240 0.0680 3.7240 ! ! ! for propene, yin/adm jr., 12/95 NONBONDED CE2 0.0640 3.7061 0.0640 3.7061 ! ! ! for ethene, yin/adm jr., 12/95 NONBONDED CM 0.1100 3.7418 0.1100 3.7418 ! ALLOW HEM ! ! Heme (6-liganded): CO ligand carbon (KK 05/13/91) NONBONDED CP1 0.0200 4.0536 0.0100 3.3854 ! ALLOW ALI ! ! alkane update, adm jr., 3/2/92 NONBONDED CP2 0.0550 3.8754 0.0100 3.3854 ! ALLOW ALI ! ! alkane update, adm jr., 3/2/92 NONBONDED CP3 0.0550 3.8754 0.0100 3.3854 ! ALLOW ALI ! ! alkane update, adm jr., 3/2/92 NONBONDED CPA 0.0900 3.2072 0.0900 3.2072 ! ALLOW HEM ! ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) NONBONDED CPB 0.0900 3.2072 0.0900 3.2072 ! ALLOW HEM ! ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) NONBONDED CPH1 0.0500 3.2072 0.0500 3.2072 ! ALLOW ARO ! ! adm jr., 10/23/91, imidazole solvation and sublimation NONBONDED CPH2 0.0500 3.2072 0.0500 3.2072 ! ALLOW ARO ! ! adm jr., 10/23/91, imidazole solvation and sublimation NONBONDED CPM 0.0900 3.2072 0.0900 3.2072 ! ALLOW HEM ! ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) NONBONDED CPT 0.0900 3.2072 0.0900 3.3854 ! ALLOW ARO ! ! benzene (JES) NONBONDED CS 0.1100 3.9200 0.1100 3.9200 ! ALLOW SUL ! ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 NONBONDED CT1 0.0200 4.0536 0.0100 3.3854 ! ALLOW ALI ! ! isobutane pure solvent properties, adm jr, 2/3/92 NONBONDED CT2 0.0550 3.8754 0.0100 3.3854 ! ALLOW ALI ! ! propane pure solvent properties, adm jr, 2/3/92 NONBONDED CT3 0.0800 3.6705 0.0100 3.3854 ! ALLOW ALI ! ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 NONBONDED CY 0.0700 3.5501 0.0700 3.5501 ! ALLOW ARO ! ! TRP, JWK 08/29/89 ! carbon wildcards, following atom order is essential for accurate results !C* 0.000000 -0.070000 2.000000 !CP% 0.000000 -0.090000 1.800000 !C%1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 !C%2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 !C%3 0.000000 -0.080000 2.060000 0.000000 -0.010000 1.900000 !CPH+ 0.000000 -0.050000 1.800000 !C 0.000000 -0.110000 2.000000 !CA 0.000000 -0.070000 1.992400 !CE1 0.000000 -0.068000 2.090000 !CE2 0.000000 -0.064000 2.080000 !CM 0.000000 -0.110000 2.100000 !CP3 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI !CPT 0.000000 -0.090000 1.800000 0.000000 -0.090000 1.900000 !CS 0.000000 -0.110000 2.200000 !CY 0.000000 -0.070000 1.992400 NONBONDED H 0.0460 0.4000 0.0460 0.4000 ! ALLOW PEP POL SUL ARO ALC ! ! same as TIP3P hydrogen, adm jr., 7/20/89 NONBONDED HA 0.0220 2.3520 0.0220 2.3520 ! ALLOW PEP ALI POL SUL ARO PRO ALC ! ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 NONBONDED HA1 0.0310 2.2272 0.0310 2.2272 ! ! ! for propene, yin/adm jr., 12/95 NONBONDED HA2 0.0260 2.2451 0.0260 2.2451 ! ! ! for ethene, yin/adm jr., 12/95 NONBONDED HB 0.0220 2.3520 0.0220 2.3520 ! ALLOW PEP ALI POL SUL ARO PRO ALC ! ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 NONBONDED HC 0.0460 0.4000 0.0460 0.4000 ! ALLOW POL ! ! new, small polar Hydrogen, see also adm jr. JG 8/27/89 NONBONDED HP 0.0300 2.4200 0.0300 2.4200 ! ALLOW ARO ! ! JES 8/25/89 values from Jorgensen fit to hydration energy NONBONDED HR1 0.0460 1.6036 0.0460 1.6036 ! ALLOW ARO ! ! adm jr., 6/27/90, his NONBONDED HR2 0.0460 1.2473 0.0460 1.2473 ! ALLOW ARO ! ! adm jr., 6/27/90, his NONBONDED HR3 0.0078 2.6157 0.0078 2.6157 ! ALLOW ARO ! ! adm jr., 3/24/92, maintain old aliphatic H VDW params NONBONDED HS 0.1000 0.8018 0.1000 0.8018 ! ALLOW SUL ! ! methanethiol pure solvent, adm jr., 6/22/92 NONBONDED HT 0.0460 0.4000 0.0460 0.4000 ! ALLOW WAT ! !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete ! hydrogen wildcards !H* 0.000000 -0.046000 0.224500 !HA 0.000000 -0.022000 1.320000 !HA1 0.000000 -0.031000 1.250000 !HA2 0.000000 -0.026000 1.260000 !HB 0.000000 -0.022000 1.320000 !HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 !HR1 0.000000 -0.046000 0.900000 !HR2 0.000000 -0.046000 0.700000 !HR3 0.000000 -0.007800 1.468000 !HS 0.000000 -0.100000 0.450000 ! NONBONDED N 0.2000 3.2963 0.0001 3.2963 ! ALLOW PRO ! ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 NONBONDED NC2 0.2000 3.2963 0.2000 3.2963 ! ALLOW POL ! ! JG 8/27/89; note: NH1 in ARG was changed to NC2. NONBONDED NH1 0.2000 3.2963 0.2000 2.7618 ! ALLOW PEP POL ARO ! ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) NONBONDED NH2 0.2000 3.2963 0.2000 3.2963 ! ALLOW POL ! ! adm jr. NONBONDED NH3 0.2000 3.2963 0.2000 3.2963 ! ALLOW POL ! ! adm jr. NONBONDED NP 0.2000 3.2963 0.2000 3.2963 ! ALLOW PRO ! ! N-terminal proline; from 6-31g* +ProNH2 RLD 9/28/90 NONBONDED NPH 0.2000 3.2963 0.2000 3.2963 ! ALLOW HEM ! ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) NONBONDED NR1 0.2000 3.2963 0.2000 3.2963 ! ALLOW ARO ! ! His, adm jr., 9/4/89 NONBONDED NR2 0.2000 3.2963 0.2000 3.2963 ! ALLOW ARO ! ! His, adm jr., 9/4/89 NONBONDED NR3 0.2000 3.2963 0.2000 3.2963 ! ALLOW ARO ! ! His, adm jr., 9/4/89 NONBONDED NY 0.2000 3.2963 0.2000 3.2963 ! ALLOW ARO ! ! trp, JWK ! nitrogen wildcards !N* 0.000000 -0.200000 1.850000 !N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 !NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 ! NONBONDED O 0.1200 3.0291 0.1200 2.4945 ! ALLOW PEP POL ! ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) NONBONDED OB 0.1200 3.0291 0.1200 2.4945 ! ALLOW PEP POL ARO ! ! adm jr., 10/17/90, acetic acid carbonyl O NONBONDED OC 0.1200 3.0291 0.1200 3.0291 ! ALLOW POL ION ! ! JG 8/27/89 NONBONDED OH1 0.1521 3.1538 0.1521 3.1538 ! ALLOW ALC ARO ! ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P) NONBONDED OM 0.1200 3.0291 0.1200 3.0291 ! ALLOW HEM ! ! Heme (6-liganded): CO ligand oxygen (KK 05/13/91) NONBONDED OS 0.1521 3.1538 0.1521 3.1538 ! ALLOW ALC ARO ! ! adm jr. 9/17/90, avoid O* wildcard NONBONDED OT 0.1521 3.1506 0.1521 3.1506 ! ALLOW WAT ! !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete ! oxygen wildcards !O* 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 !OC 0.000000 -0.120000 1.700000 !OH1 0.000000 -0.152100 1.770000 !OM 0.000000 -0.120000 1.700000 !OS 0.000000 -0.152100 1.770000 !OT 0.000000 -0.152100 1.768200 NONBONDED CAL 0.1200 3.0469 0.1200 3.0469 ! ALLOW ION !Calcium (BP) NONBONDED FE 0.0001 1.1582 0.0001 1.1582 ! ALLOW HEM ! Heme (6-liganded): Iron atom (KK 05/13/91) NONBONDED S 0.4500 3.5636 0.4500 3.5636 ! ALLOW SUL ION ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent NONBONDED SM 0.3800 3.5190 0.3800 3.5190 ! ALLOW SUL ION ! adm jr., 3/3/92, dimethyldisulphide pure solvent NONBONDED SS 0.4700 3.9200 0.4700 3.9200 ! ALLOW SUL ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 NONBONDED ZN 0.2500 1.9422 0.2500 1.9422 ! ALLOW ION ! RHS March 18, 1990 ! NONBONDED DUM 0.0001 0.0000 0.0001 0.0000 ! ! dummy atom NONBONDED HE 0.0213 2.6371 0.0213 2.6371 ! ! helium, experimental pot. energy surface, adm jr., 12/95 NONBONDED NE 0.0860 2.7262 0.0860 2.7262 ! neon, semiempirical pot. energy surface, adm jr., 12/95 ! lipid section ! Emin Rmin/2 ! (kcal/mol) (A) NONBONDED HOL 0.0460 0.4000 0.0460 0.4000 NONBONDED HAL 0.0220 2.3520 0.0220 2.3520 ! alkane, 3/92 NONBONDED HCL 0.0460 0.4000 0.0460 0.4000 ! ethanolamine !HT 0.0 -0.046 0.2245 NONBONDED HL 0.0460 1.2473 0.0460 1.2473 ! polar H on NC4+ NONBONDED HAL1 0.0310 2.2272 0.0310 2.2272 ! alkene, yin,adm jr., 12/95 NONBONDED HAL2 0.0260 2.2451 0.0260 2.2451 ! alkene, yin,adm jr., 12/95 !hydrogen wildcards !H* 0.0 -0.046 0.2245 !HAL 0.0 -0.022 1.3200 !HL 0.0 -0.046 0.7 !HAL1 0.0 -0.031 1.25 !HAL2 0.0 -0.026 1.26 ! ! no carbon wildcards NONBONDED CL 0.0700 3.5636 0.0700 3.5636 ! methyl acetate update NONBONDED CTL1 0.0200 4.0536 0.0100 3.3854 ! alkane, 3/92 NONBONDED CTL2 0.0550 3.8754 0.0100 3.3854 ! alkane, 3/92 NONBONDED CTL3 0.0800 3.6705 0.0100 3.3854 ! alkane, 3/92 NONBONDED CEL1 0.0680 3.7240 0.0680 3.7240 ! alkene, yin,adm jr., 12/95 NONBONDED CEL2 0.0640 3.7061 0.0640 3.7061 ! alkene, yin,adm jr., 12/95 ! ! no oxygen wildcards NONBONDED OBL 0.1200 3.0291 0.1200 2.4945 NONBONDED O2L 0.1200 3.0291 0.1200 3.0291 NONBONDED OHL 0.1521 3.1538 0.1521 3.1538 NONBONDED OSL 0.1521 3.1538 0.1521 3.1538 !OT 0.0 -0.1521 1.7682 ! NONBONDED NH3L 0.2000 3.2963 0.2000 3.2963 ! ethanolamine NONBONDED NTL 0.2000 3.2963 0.2000 3.2963 ! as all other Nitogens in Charmm ! nitrogen wildcards !N* 0.0 -0.20 1.85 ! NONBONDED SL 0.4700 3.7418 0.4700 3.7418 ! methylsulfate NONBONDED PL 0.5850 3.8309 0.5850 3.8309 ! ADM Jr. ! NONBONDED SOD 0.1000 2.7297 0.1000 2.7297 ! FROM BENOIT ROUX NONBONDED MG 0.0010 2.9400 0.0010 2.9400 ! from Blaise Prodhom NONBONDED CLA 0.1500 4.2763 0.1500 4.2763 ! chloride NONBONDED K 0.3600 3.3605 0.3600 3.3605 ! FROM BENOIT ROUX !DUM 0.0 -0.00 0.0 ! dummy atom ! Emin Rmin ! (kcal/mol) (A) ! NBFIX SOD OT 82964.8656 439.8946 82964.8656 439.8946 ! FROM BENOIT ROUX !SOD ON1 -0.1000 2.5570 ! from Benoit Roux (for NA) !SOD ON1C -0.1000 2.5570 ! from Benoit Roux (for NA) NBFIX K OT 330119.4456 300.0943 330119.4456 300.0943 ! FROM BENOIT ROUX !K ON1 -0.360 3.2192 ! from Benoit Roux (for NA) !K ON1C -0.360 3.2192 ! from Benoit Roux (for NA) NBFIX MG OT 84928.6584 1626.7689 84928.6584 1626.7689 ! From Blaise Prodhom NBFIX MG OSL 84928.6584 1626.7689 84928.6584 1626.7689 ! From Blaise Prodhom NBFIX MG O2L 36779.1376 857.6612 36779.1376 857.6612 ! From Blaise Prodhom NBFIX MG OHL 84928.6584 1626.7689 84928.6584 1626.7689 ! From Blaise Prodhom { HBOND AEXP 4 REXP 6 HAEX 0 AAEX 0 NOACCEPTORS HBNOEXCLUSIONS ALL - CUTHB 0.5 CTOFHB 5.0 CTONHB 4.0 CUTHA 5.0 CTOFHA 90.0 CTONHA 90.0 } ! HBOND for analysis only ! HBONDS ! -----HYDROGEN-BOND-LIST-OPTIONS--------------------------- ! TOLERANCE= .500 ! DCUTOFF= 7.50 DOFF= 6.50 DON= 5.50 ! ACUTOFF=100.00 AOFF= 80.00 AON= 60.00 ! ACCEPTOR= TRUE REXP= 6 AEXP= 4 HAEX= 0 AAEX= 0 ! ---------------------------------------------------------- ! END ! HBOND EMIN RMIN HBON N*+* N% 0.000 3.0000 HBON O* N*+* 0.000 2.9000 HBON OH* N% 0.000 2.8500 HBON OH* O* 0.000 2.7500 HBON S N% 0.000 3.0000 ! ALLOW SUL ION HBON S O* 0.000 2.9000 ! ALLOW SUL ION SET ECHO=TRUE END