1*>>>> CHARMM22 All-Hydrogen Parameter File for Proteins <<<<<<<<<< 2*>>>>>>>>>>>>>>>>>>>>>> August 1999 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 3*>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<< 4*>>>>>> 410-706-7442 or email: alex,mmiris.ab.umd.edu <<<<<<<<< 5* 6 7! references 8! 9!PROTEINS 10! 11!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.; 12!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; 13!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos, 14!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III, 15!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.; 16!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom 17!empirical potential for molecular modeling and dynamics Studies of 18!proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616. 19! 20!PHOSPHOTYROSINE 21! 22!Feng, M.-H., Philippopoulos, M., MacKerell, Jr., A.D. and Lim, C. 23!Structural Characterization of the Phosphotyrosine Binding Region of a 24!High-Affinity aSH2 Domain-Phosphopeptide Complex by Molecular Dynamics 25!Simulation and Chemical Shift Calculations. Journal of the American 26!Chemical Society, 1996, 118: 11265-11277. 27! 28!IONS (see lipid and nucleic acid topology and parameter files for 29!additional ions 30! 31!ZINC 32! 33!Roland H. Stote and Martin Karplus, Zinc Binding in Proteins and 34!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: 35!Structure, Function, and Genetics 23:12-31 (1995) 36! 37 38BONDS 39! 40!V(bond) = Kb(b - b0)**2 41! 42!Kb: kcal/mole/A**2 43!b0: A 44! 45!atom type Kb b0 46! 47C C 600.000 1.3350 ! ALLOW ARO HEM 48 ! Heme vinyl substituent (KK, from propene (JCS)) 49CA CA 305.000 1.3750 ! ALLOW ARO 50 ! benzene, JES 8/25/89 51CE1 CE1 440.000 1.3400 ! 52 ! for butene; from propene, yin/adm jr., 12/95 53CE1 CE2 500.000 1.3420 ! 54 ! for propene, yin/adm jr., 12/95 55CE1 CT2 365.000 1.5020 ! 56 ! for butene; from propene, yin/adm jr., 12/95 57CE1 CT3 383.000 1.5040 ! 58 ! for butene, yin/adm jr., 12/95 59CE2 CE2 510.000 1.3300 ! 60 ! for ethene, yin/adm jr., 12/95 61CP1 C 250.000 1.4900 ! ALLOW PRO 62 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 63CP1 CC 250.000 1.4900 ! ALLOW PRO 64 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 65CP1 CD 200.000 1.4900 ! ALLOW PRO 66 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 67CP2 CP1 222.500 1.5270 ! ALLOW PRO 68 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 69CP2 CP2 222.500 1.5370 ! ALLOW PRO 70 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 71CP3 CP2 222.500 1.5370 ! ALLOW PRO 72 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 73CPB C 450.000 1.3800 ! ALLOW HEM 74 ! Heme (6-liganded): substituents (KK 05/13/91) 75CPB CPA 299.800 1.4432 ! ALLOW HEM 76 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 77CPB CPB 340.700 1.3464 ! ALLOW HEM 78 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 79CPH1 CPH1 410.000 1.3600 ! ALLOW ARO 80 ! histidine, adm jr., 6/27/90 81CPM CPA 360.000 1.3716 ! ALLOW HEM 82 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 83CPT CA 305.000 1.3680 ! ALLOW ARO 84 ! adm jr., 12/30/91, for jwk 85CPT CPT 360.000 1.4000 ! ALLOW ARO 86 !adm jr., 12/30/91, for jwk 87CT1 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO 88 ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) 89CT1 CC 200.000 1.5220 ! ALLOW POL 90 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 91CT1 CD 200.000 1.5220 ! ALLOW POL 92 ! adm jr. 5/02/91, acetic acid pure solvent 93CT1 CT1 222.500 1.5000 ! ALLOW ALI 94 ! alkane update, adm jr., 3/2/92 95CT2 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO 96 ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) 97CT2 CA 230.000 1.4900 ! ALLOW ALI ARO 98 ! phe,tyr, JES 8/25/89 99CT2 CC 200.000 1.5220 ! ALLOW POL 100 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 101CT2 CD 200.000 1.5220 ! ALLOW POL 102 ! adm jr. 5/02/91, acetic acid pure solvent 103CT2 CPB 230.000 1.4900 ! ALLOW HEM 104 ! Heme (6-liganded): substituents (KK 05/13/91) 105CT2 CPH1 229.630 1.5000 ! ALLOW ARO 106 ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals 107CT2 CT1 222.500 1.5380 ! ALLOW ALI 108 ! alkane update, adm jr., 3/2/92 109CT2 CT2 222.500 1.5300 ! ALLOW ALI 110 ! alkane update, adm jr., 3/2/92 111CT3 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO 112 ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) 113CT3 CA 230.000 1.4900 ! ALLOW ALI ARO 114 ! toluene, adm jr. 3/7/92 115CT3 CC 200.000 1.5220 ! ALLOW POL 116 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 117CT3 CD 200.000 1.5220 ! ALLOW POL 118 ! adm jr. 5/02/91, acetic acid pure solvent 119CT3 CPB 230.000 1.4900 ! ALLOW HEM 120 ! Heme (6-liganded): substituents (KK 05/13/91) 121CT3 CPH1 229.630 1.5000 ! ALLOW ARO 122 ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals 123CT3 CS 190.000 1.5310 ! ALLOW SUL 124 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 125CT3 CT1 222.500 1.5380 ! ALLOW ALI 126 ! alkane update, adm jr., 3/2/92 127CT3 CT2 222.500 1.5280 ! ALLOW ALI 128 ! alkane update, adm jr., 3/2/92 129CT3 CT3 222.500 1.5300 ! ALLOW ALI 130 ! alkane update, adm jr., 3/2/92 131CY CA 350.000 1.3650 ! ALLOW ARO 132 !adm jr., 5/08/91, indole CCDB structure search 133CY CPT 350.000 1.4400 ! ALLOW ARO 134 !adm jr., 12/30/91, for jwk 135CY CT2 230.000 1.5100 ! ALLOW ARO 136 !JWK Kb from alkane freq.. b0 from TRP crystal 137FE CM 258.000 1.9000 ! ALLOW HEM 138 ! Heme (6-liganded): CO ligand (KK 05/13/91) 139FE CPM 0.000 3.3814 ! ALLOW HEM 140 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 141H CD 330.000 1.1100 ! ALLOW PEP POL ARO 142 ! adm jr. 5/02/91, acetic acid pure solvent 143HA C 330.000 1.1000 ! ALLOW ARO HEM 144 ! Heme vinyl substituent (KK, from propene (JCS)) 145HA CA 340.000 1.0830 ! ALLOW ARO 146 ! trp, adm jr., 10/02/89 147HA CC 317.130 1.1000 ! ALLOW POL 148 ! adm jr., 5/13/91, formamide geometry and vibrations 149HA CP2 309.000 1.1110 ! ALLOW PRO 150 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 151HA CP3 309.000 1.1110 ! ALLOW PRO 152 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 153HA CPM 367.600 1.0900 ! ALLOW HEM 154 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 155HA CS 300.000 1.1110 ! ALLOW SUL 156 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 157HA CT1 309.000 1.1110 ! ALLOW ALI 158 ! alkane update, adm jr., 3/2/92 159HA CT2 309.000 1.1110 ! ALLOW ALI 160 ! alkane update, adm jr., 3/2/92 161HA CT3 322.000 1.1110 ! ALLOW ALI 162 ! alkane update, adm jr., 3/2/92 163HA CY 330.000 1.0800 ! ALLOW ARO 164 ! JWK 05/14/91 new r0 from indole 165HE1 CE1 360.500 1.1000 ! 166 ! for propene, yin/adm jr., 12/95 167HE2 CE2 365.000 1.1000 ! 168 ! for ethene, yin/adm jr., 12/95 169HB CP1 330.000 1.0800 ! ALLOW PRO 170 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 171HB CT1 330.000 1.0800 ! ALLOW PEP 172 ! Alanine Dipeptide ab initio calc's (LK) 173HB CT2 330.000 1.0800 ! ALLOW PEP 174 ! Alanine Dipeptide ab initio calc's (LK) 175HB CT3 330.000 1.0800 ! ALLOW PEP 176 ! Alanine Dipeptide ab initio calc's (LK) 177HP CA 340.000 1.0800 ! ALLOW ARO 178 ! phe,tyr JES 8/25/89 179HP CY 350.000 1.0800 ! ALLOW ARO 180 !adm jr., 12/30/91, for jwk 181HR1 CPH1 375.000 1.0830 ! ALLOW ARO 182 ! his, adm jr., 6/27/90 183HR1 CPH2 340.000 1.0900 ! ALLOW ARO 184 ! his, adm jr., 6/28/29 185HR2 CPH2 333.000 1.0700 ! ALLOW ARO 186 ! his, adm jr., 6/27/90 187HR3 CPH1 365.000 1.0830 ! ALLOW ARO 188 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 189HT HT 0.000 1.5139 ! ALLOW WAT 190 ! FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM) 191N C 260.000 1.3000 ! ALLOW PEP POL ARO PRO 192 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 193N CP1 320.000 1.4340 ! ALLOW PRO 194 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 195N CP3 320.000 1.4550 ! ALLOW PRO 196 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 197NC2 C 463.000 1.3650 ! ALLOW PEP POL ARO 198 ! 403.0->463.0, 1.305->1.365 guanidinium (KK) 199NC2 CT2 261.000 1.4900 ! ALLOW ALI POL 200 ! arg, (DS) 201NC2 CT3 261.000 1.4900 ! ALLOW ALI POL 202 ! methylguanidinium, adm jr., 3/26/92 203NC2 HC 455.000 1.0000 ! ALLOW POL 204 ! 405.0->455.0 GUANIDINIUM (KK) 205NH1 C 370.000 1.3450 ! ALLOW PEP POL ARO 206 ! Alanine Dipeptide ab initio calc's (LK) 207NH1 CT1 320.000 1.4300 ! ALLOW ALI PEP POL ARO 208 ! NMA Gas & Liquid Phase IR Spectra (LK) 209NH1 CT2 320.000 1.4300 ! ALLOW ALI PEP POL ARO 210 ! NMA Gas & Liquid Phase IR Spectra (LK) 211NH1 CT3 320.000 1.4300 ! ALLOW ALI PEP POL ARO 212 ! NMA Gas & Liquid Phase IR Spectra (LK) 213NH1 H 440.000 0.9970 ! ALLOW PEP POL ARO 214 ! Alanine Dipeptide ab initio calc's (LK) 215NH1 HC 405.000 0.9800 ! ALLOW PEP POL ARO 216 ! (DS) 217NH2 CC 430.000 1.3600 ! ALLOW PEP POL ARO 218 ! adm jr. 4/10/91, acetamide 219NH2 CT2 240.000 1.4550 220 ! from NH2 CT3, neutral glycine, adm jr. 221NH2 CT3 240.000 1.4550 ! ALLOW POL 222 ! methylamine geom/freq, adm jr., 6/2/92 223NH2 H 480.000 1.0000 ! ALLOW POL 224 ! adm jr. 8/13/90 acetamide geometry and vibrations 225NH2 HC 460.000 1.0000 ! ALLOW POL 226 ! methylamine geom/freq, adm jr., 6/2/92 227NH3 CT1 200.000 1.4800 ! ALLOW ALI POL 228 ! new stretch and bend; methylammonium (KK 03/10/92) 229NH3 CT2 200.000 1.4800 ! ALLOW ALI POL 230 ! new stretch and bend; methylammonium (KK 03/10/92) 231NH3 CT3 200.000 1.4800 ! ALLOW ALI POL 232 ! new stretch and bend; methylammonium (KK 03/10/92) 233NH3 HC 403.000 1.0400 ! ALLOW POL 234 ! new stretch and bend; methylammonium (KK 03/10/92) 235NP CP1 320.000 1.4850 ! ALLOW PRO 236 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 237NP CP3 320.000 1.5020 ! ALLOW PRO 238 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 239NP HC 460.000 1.0060 ! ALLOW PRO 240 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 241NPH CPA 377.200 1.3757 ! ALLOW HEM 242 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 243NPH FE 270.200 1.9580 ! ALLOW HEM 244 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 245NR1 CPH1 400.000 1.3800 ! ALLOW ARO 246 ! his, ADM JR., 7/20/89 247NR1 CPH2 400.000 1.3600 ! ALLOW ARO 248 ! his, ADM JR., 7/20/89 249NR1 H 466.000 1.0000 ! ALLOW ARO 250 ! his, ADM JR., 7/20/89 251NR2 CPH1 400.000 1.3800 ! ALLOW ARO 252 ! his, ADM JR., 7/20/89 253NR2 CPH2 400.000 1.3200 ! ALLOW ARO 254 ! his, ADM JR., 7/20/89 255NR2 FE 65.000 2.2000 ! ALLOW HEM 256 ! Heme (6-liganded): His ligand (KK 05/13/91) 257NR3 CPH1 380.000 1.3700 ! ALLOW ARO 258 ! his, adm jr., 6/28/90 259NR3 CPH2 380.000 1.3200 ! ALLOW ARO 260 ! his, adm jr., 6/27/90 261NR3 H 453.000 1.0000 ! ALLOW ARO 262 ! his, adm jr., 6/27/90 263NY CA 270.000 1.3700 ! ALLOW ARO 264 !adm jr., 12/30/91, for jwk 265NY CPT 270.000 1.3750 ! ALLOW ARO 266 !adm jr., 12/30/91, for jwk 267NY H 465.000 0.9760 ! ALLOW ARO 268 ! indole JWK 08/28/89 269O C 620.000 1.2300 ! ALLOW PEP POL ARO 270 ! Peptide geometry, condensed phase (LK) 271O CC 650.000 1.2300 ! ALLOW PEP POL ARO 272 ! adm jr. 4/10/91, acetamide 273OB CC 750.000 1.2200 ! ALLOW PEP POL ARO 274 ! adm jr., 10/17/90, acetic acid vibrations and geom. 275OB CD 750.000 1.2200 ! ALLOW PEP POL ARO 276 ! adm jr. 5/02/91, acetic acid pure solvent 277OC CA 525.000 1.2600 ! ALLOW PEP POL ARO ION 278 ! adm jr. 8/27/91, phenoxide 279OC CC 525.000 1.2600 ! ALLOW PEP POL ARO ION 280 ! adm jr. 7/23/91, acetic acid 281OC CT2 450.000 1.3300 ! ALLOW ALC 282 ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 283OC CT3 450.000 1.3300 ! ALLOW ALC 284 ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 285OH1 CA 334.300 1.4110 ! ALLOW ARO ALC 286 ! MeOH, EMB 10/10/89, 287OH1 CD 230.000 1.4000 ! ALLOW PEP POL ARO ALC 288 ! adm jr. 5/02/91, acetic acid pure solvent 289OH1 CT1 428.000 1.4200 ! ALLOW ALI ALC ARO 290 ! methanol vib fit EMB 11/21/89 291OH1 CT2 428.000 1.4200 ! ALLOW ALI ALC ARO 292 ! methanol vib fit EMB 11/21/89 293OH1 CT3 428.000 1.4200 ! ALLOW ALI ALC ARO 294 ! methanol vib fit EMB 11/21/89 295OH1 H 545.000 0.9600 ! ALLOW ALC ARO 296 ! EMB 11/21/89 methanol vib fit 297OM CM 1115.000 1.1280 ! ALLOW HEM 298 ! Heme (6-liganded): CO ligand (KK 05/13/91) 299OM FE 250.000 1.8000 ! ALLOW HEM 300 ! Heme (6-liganded): O2 ligand (KK 05/13/91) 301OM OM 600.000 1.2300 ! ALLOW HEM 302 ! Heme (6-liganded): O2 ligand (KK 05/13/91) 303OS CD 150.000 1.3340 ! ALLOW POL PEP 304 ! adm jr. 5/02/91, acetic acid pure solvent 305OS CT3 340.000 1.4300 ! ALLOW POL PEP 306 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 307OT HT 450.000 0.9572 ! ALLOW WAT 308 ! FROM TIPS3P GEOM 309S CT2 198.000 1.8180 ! ALLOW ALI SUL ION 310 ! fitted to C-S s 9/26/92 (FL) 311S CT3 240.000 1.8160 ! ALLOW ALI SUL ION 312 ! fitted to C-S s 9/26/92 (FL) 313S HS 275.000 1.3250 ! ALLOW SUL ION 314 ! methanethiol pure solvent, adm jr., 6/22/92 315SM CT2 214.000 1.8160 ! ALLOW SUL ION 316 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 317SM CT3 214.000 1.8160 ! ALLOW SUL ION 318 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 319SM SM 173.000 2.0290 ! ALLOW SUL ION 320 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 321SS CS 205.000 1.8360 ! ALLOW SUL 322 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 323 324ANGLES 325! 326!V(angle) = Ktheta(Theta - Theta0)**2 327! 328!V(Urey-Bradley) = Kub(S - S0)**2 329! 330!Ktheta: kcal/mole/rad**2 331!Theta0: degrees 332!Kub: kcal/mole/A**2 (Urey-Bradley) 333!S0: A 334! 335!atom types Ktheta Theta0 Kub S0 336! 337CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO 338 ! JES 8/25/89 339CE1 CE1 CT3 48.00 123.50 ! 340 ! for 2-butene, yin/adm jr., 12/95 341CE1 CT2 CT3 32.00 112.20 ! 342 ! for 1-butene; from propene, yin/adm jr., 12/95 343CE2 CE1 CT2 48.00 126.00 ! 344 ! for 1-butene; from propene, yin/adm jr., 12/95 345CE2 CE1 CT3 47.00 125.20 ! 346 ! for propene, yin/adm jr., 12/95 347CP1 N C 60.000 117.0000 ! ALLOW PRO 348 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 349CP2 CP1 C 52.000 112.3000 ! ALLOW PRO 350 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 351CP2 CP1 CC 52.000 112.3000 ! ALLOW PRO 352 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 353CP2 CP1 CD 50.000 112.3000 ! ALLOW PRO PEP 354 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 355CP2 CP2 CP1 70.000 108.5000 ! ALLOW PRO 356 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 357CP3 CP2 CP2 70.000 108.5000 ! ALLOW PRO 358 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 359CP3 N C 60.000 117.0000 ! ALLOW PRO 360 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 361CP3 N CP1 100.000 114.2000 ! ALLOW PRO 362 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 363CP3 NP CP1 100.000 111.0000 ! ALLOW PRO 364 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 365CPA CPB C 70.000 126.7400 ! ALLOW HEM 366 ! Heme (6-liganded): substituents (KK 05/13/91) 367CPA CPM CPA 94.200 125.1200 ! ALLOW HEM 368 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 369CPA NPH CPA 139.300 103.9000 ! ALLOW HEM 370 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 371CPB C C 70.000 121.5000 ! ALLOW HEM 372 ! Heme (6-liganded): substituents (KK 05/13/91) 373CPB CPB C 70.000 126.7500 ! ALLOW HEM 374 ! Heme (6-liganded): substituents (KK 05/13/91) 375CPB CPB CPA 30.800 106.5100 ! ALLOW HEM 376 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 377CPH2 NR1 CPH1 130.000 107.5000 ! ALLOW ARO 378 ! his, adm jr., 6/27/90 379CPH2 NR2 CPH1 130.000 104.0000 ! ALLOW ARO 380 ! his, adm jr., 6/27/90 381CPH2 NR3 CPH1 145.000 108.0000 ! ALLOW ARO 382 ! his, ADM JR., 7/20/89 383CPM CPA CPB 61.600 124.0700 ! ALLOW HEM 384 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 385CPT CA CA 60.000 118.0000 ! ALLOW ARO 386 !adm jr., 12/30/91, for jwk 387CPT CPT CA 60.000 122.0000 ! ALLOW ARO 388 !adm jr., 12/30/91, for jwk 389CPT CY CA 120.000 107.40 25.00 2.26100 ! ALLOW ARO 390 !adm jr., 12/30/91, for jwk 391CPT NY CA 110.000 108.0000 ! ALLOW ARO 392 !adm jr., 12/30/91, for jwk 393CT1 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO 394 ! Alanine Dipeptide ab initio calc's (LK) 395CT1 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO 396 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 397CT1 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI 398 ! alkane update, adm jr., 3/2/92 399CT1 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO 400 ! PARALLH19 (JES) 401CT1 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO 402 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 403CT1 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO 404 ! adm jr. 5/02/91, acetic acid pure solvent 405CT1 CT2 CPH1 58.350 113.0000 ! ALLOW ARO 406 ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted 407CT1 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI 408 ! alkane frequencies (MJF), alkane geometries (SF) 409CT1 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO 410 ! NMA Vib Modes (LK) 411CT2 CA CA 45.800 122.3000 ! ALLOW ALI ARO 412 ! PARALLH19 (JES) 413CT2 CPB CPA 65.000 126.7400 ! ALLOW HEM 414 ! Heme (6-liganded): substituents (KK 05/13/91) 415CT2 CPB CPB 65.000 126.7500 ! ALLOW HEM 416 ! Heme (6-liganded): substituents (KK 05/13/91) 417CT2 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO 418 ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS 419CT2 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO 420 ! Alanine Dipeptide ab initio calc's (LK) 421CT2 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO 422 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 423CT2 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO 424 ! adm jr. 5/02/91, acetic acid pure solvent 425CT2 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI 426 ! alkane update, adm jr., 3/2/92 427CT2 CT2 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO 428 ! from CT2 CT1 C, for lactams, adm jr. 429CT2 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO 430 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 431CT2 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO 432 ! adm jr. 5/02/91, acetic acid pure solvent 433CT2 CT2 CPB 70.000 113.0000 ! ALLOW HEM 434 ! Heme (6-liganded): substituents (KK 05/13/91) 435CT2 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI 436 ! alkane frequencies (MJF), alkane geometries (SF) 437CT2 CT2 CT2 58.350 113.60 11.16 2.56100 ! ALLOW ALI 438 ! alkane update, adm jr., 3/2/92 439CT2 CT3 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI 440 ! alkane frequencies (MJF), alkane geometries (SF) 441CT2 CY CA 45.800 129.4000 ! ALLOW ARO 442 !adm jr., 5/08/91, indole CCDB structure search 443CT2 CY CPT 45.800 124.0000 ! ALLOW ARO 444 !adm jr., 5/08/91, indole CCDB structure search 445CT2 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO 446 ! 107.5->120.0 to make planar Arg (KK) 447CT2 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO 448 ! NMA Vib Modes (LK) 449CT2 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP 450 ! adm jr. 5/02/91, acetic acid pure solvent 451CT3 CA CA 45.800 122.3000 ! ALLOW ALI ARO 452 ! toluene, adm jr., 3/7/92 453CT3 CPB CPA 65.000 126.7400 ! ALLOW HEM 454 ! Heme (6-liganded): substituents (KK 05/13/91) 455CT3 CPB CPB 65.000 126.7500 ! ALLOW HEM 456 ! Heme (6-liganded): substituents (KK 05/13/91) 457CT3 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO 458 ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS 459CT3 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO 460 ! Alanine Dipeptide ab initio calc's (LK) 461CT3 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO 462 ! adm jr. 4/09/92, for ALA cter 463CT3 CT1 CT1 53.350 108.50 8.00 2.56100 ! ALLOW ALI 464 ! alkane update, adm jr., 3/2/92 465CT3 CT1 CT2 53.350 114.00 8.00 2.56100 ! ALLOW ALI 466 ! alkane update, adm jr., 3/2/92 467CT3 CT1 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI 468 ! alkane update, adm jr., 3/2/92 469CT3 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO 470 ! ethylbenzene, adm jr., 3/7/92 471CT3 CT2 CPH1 58.350 113.0000 ! ALLOW ARO 472 ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted 473CT3 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI 474 ! alkane frequencies (MJF), alkane geometries (SF) 475CT3 CT2 CT2 58.000 115.00 8.00 2.56100 ! ALLOW ALI 476 ! alkane update, adm jr., 3/2/92 477CT3 CT2 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI 478 ! alkane update, adm jr., 3/2/92 479CT3 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO 480 ! methylguanidinium, adm jr., 3/26/92 481CT3 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO 482 ! NMA Vib Modes (LK) 483CT3 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP 484 ! adm jr. 5/02/91, acetic acid pure solvent 485CT3 S CT2 34.000 95.0000 ! ALLOW ALI SUL ION 486 ! expt. MeEtS, 3/26/92 (FL) 487CY CPT CA 160.000 130.6000 ! ALLOW ARO 488 !adm jr., 12/30/91, for jwk 489CY CPT CPT 110.000 107.4000 ! ALLOW ARO 490 !adm jr., 12/30/91, for jwk 491CY CT2 CT1 58.350 114.0000 ! ALLOW ARO 492 ! from TRP crystal, JWK 493CY CT2 CT3 58.350 114.0000 ! ALLOW ARO 494 ! from TRP crystal, JWK 495FE NPH CPA 96.150 128.0500 ! ALLOW HEM 496 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 497FE NR2 CPH1 30.000 133.0000 ! ALLOW HEM 498 ! Heme (6-liganded): ligand links (KK 05/13/91) 499FE NR2 CPH2 30.000 123.0000 ! ALLOW HEM 500 ! Heme (6-liganded): ligand links (KK 05/13/91) 501H NH1 C 34.000 123.0000 ! ALLOW PEP POL ARO 502 ! NMA Vib Modes (LK) 503H NH1 CT1 35.000 117.0000 ! ALLOW PEP POL ARO ALI 504 ! NMA Vibrational Modes (LK) 505H NH1 CT2 35.000 117.0000 ! ALLOW PEP POL ARO ALI 506 ! NMA Vibrational Modes (LK) 507H NH1 CT3 35.000 117.0000 ! ALLOW PEP POL ARO ALI 508 ! NMA Vibrational Modes (LK) 509H NH2 CC 50.000 120.0000 ! ALLOW POL PEP ARO 510 ! his, adm jr. 8/13/90 acetamide geometry and vibrations 511H NH2 H 23.000 120.0000 ! ALLOW POL 512 ! adm jr. 8/13/90 acetamide geometry and vibrations 513H NR1 CPH1 30.000 125.50 20.00 2.15000 ! ALLOW ARO 514 ! his, adm jr., 6/27/90 515H NR1 CPH2 30.000 127.00 20.00 2.14000 ! ALLOW ARO 516 ! his, adm jr., 6/27/90 517H NR3 CPH1 25.000 126.00 15.00 2.13000 ! ALLOW ARO 518 ! his, adm jr., 6/27/90 519H NR3 CPH2 25.000 126.00 15.00 2.09000 ! ALLOW ARO 520 ! his, adm jr., 6/27/90 521H NY CA 28.000 126.0000 ! ALLOW ARO 522 !adm jr., 12/30/91, for jwk 523H NY CPT 28.000 126.0000 ! ALLOW ARO 524 !adm jr., 12/30/91, for jwk 525H OH1 CA 65.000 108.0000 ! ALLOW ALC ARO 526 ! JES 8/25/89 phenol 527H OH1 CD 55.000 115.0000 ! ALLOW ALC ARO PEP POL 528 ! adm jr. 5/02/91, acetic acid pure solvent 529H OH1 CT1 57.500 106.0000 ! ALLOW ALC ARO ALI 530 ! methanol vib fit EMB 11/21/89 531H OH1 CT2 57.500 106.0000 ! ALLOW ALC ARO ALI 532 ! methanol vib fit EMB 11/21/89 533H OH1 CT3 57.500 106.0000 ! ALLOW ALC ARO ALI 534 ! methanol vib fit EMB 11/21/89 535HA C C 50.000 120.5000 ! ALLOW PEP POL ARO 536 ! Heme vinyl substituent (KK from propene (JCS)) 537HA C CPB 50.000 120.0000 ! ALLOW HEM 538 ! Heme (6-liganded): substituents (KK 05/13/91) 539HA C HA 50.000 118.0000 ! ALLOW PEP POL ARO 540 ! Heme vinyl substituent (KK from propene (JCS)) 541HA CA CA 29.000 120.00 25.00 2.15250 ! ALLOW ARO 542 ! trp, adm jr., 10/02/89 543HA CA CPT 41.000 122.0000 ! ALLOW ARO 544 !adm jr., 5/08/91, indole CCDB structure search 545HA CA CY 32.000 125.00 25.00 2.17300 ! ALLOW ARO 546 ! JWK 05/14/91 new theta0 and r0UB from indole 547HA CP2 CP1 33.430 110.10 22.53 2.17900 ! ALLOW ALI PRO 548 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 549HA CP2 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO 550 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 551HA CP2 CP3 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO 552 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 553HA CP2 HA 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO 554 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 555HA CP3 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO 556 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 557HA CP3 HA 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO 558 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 559HA CPM CPA 12.700 117.4400 ! ALLOW HEM 560 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 561HA CPM FE 0.000 180.0000 ! ALLOW HEM 562 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 563HA CS CT3 34.600 110.10 22.53 2.17900 ! ALLOW SUL 564 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 565HA CS HA 35.500 108.40 14.00 1.77500 ! ALLOW SUL 566 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 567HA CT1 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 568 ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 569HA CT1 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 570 ! adm jr. 5/02/91, acetic acid pure solvent 571HA CT1 CT1 34.500 110.10 22.53 2.17900 ! ALLOW ALI 572 ! alkane update, adm jr., 3/2/92 573HA CT1 CT2 34.500 110.10 22.53 2.17900 ! ALLOW ALI 574 ! alkane update, adm jr., 3/2/92 575HA CT1 CT3 34.500 110.10 22.53 2.17900 ! ALLOW ALI 576 ! alkane update, adm jr., 3/2/92 577HA CT1 HA 35.500 109.00 5.40 1.80200 ! TEST for test cpd 578 ! based on HA CT2 HA 579HA CT2 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 580 ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 581HA CT2 CA 49.300 107.5000 ! ALLOW ALI ARO 582 ! PARALLH19 (JES) 583HA CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 584 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 585HA CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 586 ! adm jr. 5/02/91, acetic acid pure solvent 587HA CT2 CE1 45.00 111.50 ! 588 ! for 1-butene; from propene, yin/adm jr., 12/95 589HA CT2 CPB 50.000 109.5000 ! ALLOW HEM 590 ! Heme (6-liganded): substituents (KK 05/13/91) 591HA CT2 CPH1 33.430 109.5000 ! ALLOW ARO 592 ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED 593HA CT2 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI 594 ! alkane frequencies (MJF), alkane geometries (SF) 595HA CT2 CT2 26.500 110.10 22.53 2.17900 ! ALLOW ALI 596 ! alkane update, adm jr., 3/2/92 597HA CT2 CT3 34.600 110.10 22.53 2.17900 ! ALLOW ALI 598 ! alkane update, adm jr., 3/2/92 599HA CT2 CY 33.430 109.5000 ! ALLOW ARO 600 ! ADM JR., 10/02/89, from CT2CT2HA (U-B OMITTED), FOR JOANNA 601HA CT2 HA 35.500 109.00 5.40 1.80200 ! ALLOW ALI 602 ! alkane update, adm jr., 3/2/92 603HA CT3 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 604 ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 605HA CT3 CA 49.300 107.5000 ! ALLOW ALI ARO 606 ! toluene, adm jr. 3/7/92 607HA CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 608 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 609HA CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 610 ! adm jr. 5/02/91, acetic acid pure solvent 611HA CT3 CE1 42.00 111.50 ! 612 ! for 2-butene, yin/adm jr., 12/95 613HA CT3 CPB 50.000 109.5000 ! ALLOW HEM 614 ! Heme (6-liganded): substituents (KK 05/13/91) 615HA CT3 CPH1 33.430 109.5000 ! ALLOW ARO 616 ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED 617HA CT3 CS 34.600 110.10 22.53 2.17900 ! ALLOW SUL 618 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 619HA CT3 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI 620 ! alkane frequencies (MJF), alkane geometries (SF) 621HA CT3 CT2 34.600 110.10 22.53 2.17900 ! ALLOW ALI 622 ! alkane update, adm jr., 3/2/92 623HA CT3 CT3 37.500 110.10 22.53 2.17900 ! ALLOW ALI 624 ! alkane update, adm jr., 3/2/92 625HA CT3 HA 35.500 108.40 5.40 1.80200 ! ALLOW ALI 626 ! alkane update, adm jr., 3/2/92 627HA CY CA 20.000 126.40 25.00 2.18600 ! ALLOW ARO 628 ! JWK 05/14/91 new theta0 and r0UB from indole 629HA CY CPT 32.000 126.40 25.00 2.25500 ! ALLOW ARO 630 ! JWK 05/14/91 new theta0 and r0UB from indole 631HE1 CE1 CE1 52.00 119.50 ! 632 ! for 2-butene, yin/adm jr., 12/95 633HE1 CE1 CE2 42.00 118.00 ! 634 ! for propene, yin/adm jr., 12/95 635HE1 CE1 CT2 40.00 116.00 ! 636 ! for 1-butene; from propene, yin/adm jr., 12/95 637HE1 CE1 CT3 22.00 117.00 ! 638 ! for propene, yin/adm jr., 12/95 639HE2 CE2 CE1 45.00 120.50 ! 640 ! for propene, yin/adm jr., 12/95 641HE2 CE2 CE2 55.50 120.50 ! 642 ! for ethene, yin/adm jr., 12/95 643HE2 CE2 HE2 19.00 119.00 ! 644 ! for propene, yin/adm jr., 12/95 645HB CP1 C 50.000 112.0000 ! ALLOW PEP PRO 646 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 647HB CP1 CC 50.000 112.0000 ! ALLOW PEP PRO 648 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 649HB CP1 CD 50.000 112.0000 ! ALLOW PEP POL PRO 650 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 651HB CP1 CP2 35.000 118.0000 ! ALLOW PEP PRO 652 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 653HB CT1 C 50.000 109.5000 ! ALLOW PEP 654 ! Alanine Dipeptide ab initio calc's (LK) 655HB CT1 CC 50.000 109.5000 ! ALLOW PEP POL 656 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 657HB CT1 CD 50.000 109.5000 ! ALLOW PEP POL 658 ! adm jr. 5/02/91, acetic acid pure solvent 659HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 660 ! Alanine Dipeptide ab initio calc's (LK) 661HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 662 ! Alanine Dipeptide ab initio calc's (LK) 663HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 664 ! Alanine Dipeptide ab initio calc's (LK) 665HB CT2 C 50.000 109.5000 ! ALLOW PEP 666 ! Alanine Dipeptide ab initio calc's (LK) 667HB CT2 CC 50.000 109.5000 ! ALLOW PEP POL 668 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 669HB CT2 CD 50.000 109.5000 ! ALLOW PEP POL 670 ! adm jr. 5/02/91, acetic acid pure solvent 671HB CT2 HB 36.000 115.0000 ! ALLOW PEP 672 ! Alanine Dipeptide ab initio calc's (LK) 673HB CT3 C 50.000 109.5000 ! ALLOW PEP 674 ! Alanine Dipeptide ab initio calc's (LK) 675HC NC2 C 49.000 120.0000 ! ALLOW POL PEP ARO 676 ! 35.3->49.0 GUANIDINIUM (KK) 677HC NC2 CT2 40.400 120.0000 ! ALLOW POL ALI 678 ! 107.5->120.0 to make planar Arg (KK) 679HC NC2 CT3 40.400 120.0000 ! ALLOW POL ALI 680 ! methylguanidinium, adm jr., 3/26/92 681HC NC2 HC 25.000 120.0000 ! ALLOW POL 682 ! 40.0->25.0 GUANIDINIUM (KK) 683HC NH2 CT2 50.000 111.0000 ! ALLOW POL 684 ! from HC NH2 CT3, neutral glycine, adm jr. 685HC NH2 CT3 50.000 111.0000 ! ALLOW POL 686 ! methylamine geom/freq, adm jr., 6/2/92 687HC NH2 HC 39.000 106.5000 ! ALLOW POL 688 ! 40.0->25.0 GUANIDINIUM (KK) 689HC NH3 CT1 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI 690 ! new stretch and bend; methylammonium (KK 03/10/92) 691HC NH3 CT2 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI 692 ! new stretch and bend; methylammonium (KK 03/10/92) 693HC NH3 CT3 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI 694 ! new stretch and bend; methylammonium (KK 03/10/92) 695HC NH3 HC 44.000 109.5000 ! ALLOW POL 696 ! new stretch and bend; methylammonium (KK 03/10/92) 697HC NP CP1 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO 698 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 699HC NP CP3 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO 700 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 701HC NP HC 51.000 107.5000 ! ALLOW PRO 702 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 703HP CA CA 30.000 120.00 22.00 2.15250 ! ALLOW ARO 704 ! JES 8/25/89 benzene 705HP CA CPT 30.000 122.00 22.00 2.14600 ! ALLOW ARO 706 !adm jr., 12/30/91, for jwk 707HP CA CY 32.000 125.00 25.00 2.17300 ! ALLOW ARO 708 ! JWK 05/14/91 new theta0 and r0UB from indole 709HP CY CA 32.000 126.40 25.00 2.18600 ! ALLOW ARO 710 !adm jr., 12/30/91, for jwk 711HP CY CPT 32.000 126.40 25.00 2.25500 ! ALLOW ARO 712 ! JWK 05/14/91 new theta0 and r0UB from indole 713HR1 CPH1 CPH1 22.000 130.00 15.00 2.21500 ! ALLOW ARO 714 ! adm jr., 6/27/90, his 715HR3 CPH1 CPH1 25.000 130.00 20.00 2.20000 ! ALLOW ARO 716 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 717HS S CT2 38.800 95.0000 ! ALLOW SUL ION ALI 718 ! methanethiol pure solvent, adm jr., 6/22/92 719HS S CT3 43.000 95.0000 ! ALLOW SUL ION ALI 720 ! methanethiol pure solvent, adm jr., 6/22/92 721HT OT HT 55.000 104.5200 ! ALLOW WAT 722 ! TIP3P GEOMETRY, ADM JR. 723N C CP1 20.000 112.5000 ! ALLOW PRO 724 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 725N C CT1 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO 726 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 727N C CT2 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO 728 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 729N C CT3 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO 730 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 731N CP1 C 50.000 108.2000 ! ALLOW PRO 732 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 733N CP1 CC 50.000 108.2000 ! ALLOW PRO 734 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 735N CP1 CD 50.000 108.2000 ! ALLOW PRO PEP 736 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 737N CP1 CP2 70.000 110.8000 ! ALLOW PRO 738 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 739N CP1 HB 48.000 112.0000 ! ALLOW PEP PRO 740 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 741N CP3 CP2 70.000 110.5000 ! ALLOW PRO 742 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 743N CP3 HA 48.000 108.0000 ! ALLOW PEP PRO 744 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 745NC2 C NC2 52.000 120.00 90.00 2.36420 ! ALLOW POL PEP ARO 746 ! changed from 60.0/120.3 for guanidinium (KK) 747NC2 CT2 CT2 67.700 107.5000 ! ALLOW ALI POL 748 ! arg, (DS) 749NC2 CT2 HA 51.500 107.5000 ! ALLOW ALI POL 750 ! arg, (DS) 751NC2 CT3 HA 51.500 107.5000 ! ALLOW ALI POL 752 ! methylguanidinium, adm jr., 3/26/92 753NH1 C CP1 80.000 116.5000 ! ALLOW PEP PRO 754 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 755NH1 C CT1 80.000 116.5000 ! ALLOW ALI PEP POL ARO 756 ! NMA Vib Modes (LK) 757NH1 C CT2 80.000 116.5000 ! ALLOW ALI PEP POL ARO 758 ! NMA Vib Modes (LK) 759NH1 C CT3 80.000 116.5000 ! ALLOW ALI PEP POL ARO 760 ! NMA Vib Modes (LK) 761NH1 CT1 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI 762 ! Alanine Dipeptide ab initio calc's (LK) 763NH1 CT1 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI 764 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 765NH1 CT1 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI 766 ! adm jr. 5/02/91, acetic acid pure solvent 767NH1 CT1 CT1 70.000 113.5000 ! ALLOW ALI PEP POL ARO 768 ! Alanine Dipeptide ab initio calc's (LK) 769NH1 CT1 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO 770 ! Alanine Dipeptide ab initio calc's (LK) 771NH1 CT1 CT3 70.000 113.5000 ! ALLOW ALI PEP POL ARO 772 ! Alanine Dipeptide ab initio calc's (LK) 773NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP 774 ! Alanine Dipeptide ab initio calc's (LK) 775NH1 CT2 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI 776 ! Alanine Dipeptide ab initio calc's (LK) 777NH1 CT2 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI 778 ! adm jr. 5/20/92, for asn,asp,gln,glu and cters 779NH1 CT2 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI 780 ! adm jr. 5/02/91, acetic acid pure solvent 781NH1 CT2 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO 782 ! from NH1 CT1 CT2, for lactams, adm jr. 783NH1 CT2 HA 51.500 109.5000 ! ALLOW ALI PEP POL ARO 784 ! from NH1 CT3 HA, for lactams, adm jr. 785NH1 CT2 HB 48.000 108.0000 ! ALLOW PEP 786 ! Alanine Dipeptide ab initio calc's (LK) 787NH1 CT3 HA 51.500 109.5000 ! ALLOW ALI PEP POL ARO 788 ! NMA crystal (JCS) 789NH2 CC CP1 80.000 112.5000 ! ALLOW ALI PEP POL ARO PRO 790 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 791NH2 CC CT1 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO 792 ! adm jr. 8/13/90 acetamide geometry and vibrations 793NH2 CC CT2 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO 794 ! adm jr. 8/13/90 acetamide geometry and vibrations 795NH2 CC CT3 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO 796 ! adm jr. 8/13/90 acetamide geometry and vibrations 797NH2 CC HA 44.000 111.00 50.00 1.98000 ! ALLOW POL 798 ! adm jr., 5/13/91, formamide geometry and vibrations 799NH2 CT2 HB 38.000 109.50 50.00 2.14000 800 !from NH2 CT3 HA, neutral glycine, adm jr. 801NH2 CT2 CD 52.000 108.0000 802 !from CT2 CT2 CD, neutral glycine, adm jr. 803NH2 CT3 HA 38.000 109.50 50.00 2.14000 ! ALLOW POL 804 ! methylamine geom/freq, adm jr., 6/2/92 805NH3 CT1 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI 806 ! new aliphatics, adm jr., 2/3/92 807NH3 CT1 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI 808 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 809NH3 CT1 CT1 67.700 110.0000 ! ALLOW ALI POL 810 ! new aliphatics, adm jr., 2/3/92 811NH3 CT1 CT2 67.700 110.0000 ! ALLOW ALI POL 812 ! new aliphatics, adm jr., 2/3/92 813NH3 CT1 CT3 67.700 110.0000 ! ALLOW ALI POL 814 ! new aliphatics, adm jr., 2/3/92 815NH3 CT1 HB 51.500 107.5000 ! ALLOW ALI POL PEP 816 ! new aliphatics, adm jr., 2/3/92 817NH3 CT2 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI 818 ! alanine (JCS) 819NH3 CT2 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI 820 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 821NH3 CT2 CD 43.700 110.0000 ! ALLOW PEP POL ARO ALI 822 ! adm jr. 5/02/91, acetic acid pure solvent 823NH3 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL 824 ! alanine (JCS) 825NH3 CT2 HA 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL 826 ! new stretch and bend; methylammonium (KK 03/10/92) 827NH3 CT2 HB 51.500 107.5000 ! ALLOW ALI POL PEP 828 ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK) 829NH3 CT3 HA 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL 830 ! new stretch and bend; methylammonium (KK 03/10/92) 831NP CP1 C 50.000 106.0000 ! ALLOW PRO 832 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 833NP CP1 CC 50.000 106.0000 ! ALLOW PRO 834 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 835NP CP1 CD 50.000 106.0000 ! ALLOW PRO PEP 836 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 837NP CP1 CP2 70.000 108.5000 ! ALLOW PRO 838 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 839NP CP1 HB 51.500 107.5000 ! ALLOW ALI POL PEP PRO 840 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 841NP CP3 CP2 70.000 108.5000 ! ALLOW PRO 842 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 843NP CP3 HA 51.500 109.1500 ! ALLOW PEP PRO 844 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 845NPH CPA CPB 122.000 111.5400 ! ALLOW HEM 846 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 847NPH CPA CPM 88.000 124.3900 ! ALLOW HEM 848 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 849NPH FE CM 50.000 90.0000 ! ALLOW HEM 850 ! Heme (6-liganded): ligand links (KK 05/13/91) 851NPH FE CPM 0.000 45.0000 ! ALLOW HEM 852 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 853NPH FE NPH 14.390 90.0000 ! ALLOW HEM 854 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 855NR1 CPH1 CPH1 130.000 106.0000 ! ALLOW ARO 856 ! his, ADM JR., 7/20/89 857NR1 CPH1 CT2 45.800 124.0000 ! ALLOW ARO 858 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 859NR1 CPH1 CT3 45.800 124.0000 ! ALLOW ARO 860 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 861NR1 CPH1 HR3 25.000 124.00 20.00 2.14000 ! ALLOW ARO 862 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 863NR1 CPH2 HR1 25.000 122.50 20.00 2.14000 ! ALLOW ARO 864 ! his, adm jr., 6/27/90 865NR2 CPH1 CPH1 130.000 110.0000 ! ALLOW ARO 866 ! his, ADM JR., 7/20/89 867NR2 CPH1 CT2 45.800 120.0000 ! ALLOW ARO 868 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 869NR2 CPH1 HR3 25.000 120.00 20.00 2.14000 ! ALLOW ARO 870 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 871NR2 CPH2 HR1 25.000 125.00 20.00 2.12000 ! ALLOW ARO 872 ! his, adm jr., 6/27/90 873NR2 CPH2 NR1 130.000 112.5000 ! ALLOW ARO 874 ! his, adm jr., 6/27/90 875NR2 FE CM 50.000 180.0000 ! ALLOW HEM 876 ! Heme (6-liganded): ligand links (KK 05/13/91) 877NR2 FE NPH 50.000 90.0000 ! ALLOW HEM 878 ! Heme (6-liganded): ligand links (KK 05/13/91) 879NR3 CPH1 CPH1 145.000 108.0000 ! ALLOW ARO 880 ! his, ADM JR., 7/20/89 881NR3 CPH1 CT2 45.800 122.0000 ! ALLOW ARO 882 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 883NR3 CPH1 HR1 22.000 122.00 15.00 2.18000 ! ALLOW ARO 884 ! his, adm jr., 6/27/90 885NR3 CPH2 HR2 32.000 126.00 25.00 2.14000 ! ALLOW ARO 886 ! his, adm jr., 6/27/90 887NR3 CPH2 NR3 145.000 108.0000 ! ALLOW ARO 888 ! his, ADM JR., 7/20/89 889NY CA CY 120.000 110.00 25.00 2.24000 ! ALLOW ARO 890 !adm jr., 12/30/91, for jwk 891NY CA HA 32.000 125.00 25.00 2.17700 ! ALLOW ARO 892 ! JWK 05/14/91 new theta0 and r0UB from indole 893NY CA HP 32.000 125.00 25.00 2.17700 ! ALLOW ARO 894 ! JWK 05/14/91 new theta0 and r0UB from indole 895NY CPT CA 160.000 130.6000 ! ALLOW ARO 896 !adm jr., 12/30/91, for jwk 897NY CPT CPT 110.000 107.4000 ! ALLOW ARO 898 !adm jr., 12/30/91, for jwk 899O C CP1 80.000 118.0000 ! ALLOW PEP PRO 900 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 901O C CT1 80.000 121.0000 ! ALLOW ALI PEP POL ARO 902 ! Alanine Dipeptide ab initio calc's (LK) 903O C CT2 80.000 121.0000 ! ALLOW ALI PEP POL ARO 904 ! Alanine Dipeptide ab initio calc's (LK) 905O C CT3 80.000 121.0000 ! ALLOW ALI PEP POL ARO 906 ! Alanine Dipeptide ab initio calc's (LK) 907O C H 50.000 121.7000 ! ALLOW PEP POL ARO 908 ! acetaldehyde (JCS) 909O C N 80.000 122.5000 ! ALLOW PRO PEP POL ARO 910 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 911O C NH1 80.000 122.5000 ! ALLOW PEP POL ARO 912 ! NMA Vib Modes (LK) 913O CC CP1 80.000 118.0000 ! ALLOW ALI PEP POL ARO PRO 914 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 915O CC CT1 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO 916 ! adm jr. 4/10/91, acetamide update 917O CC CT2 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO 918 ! adm jr. 4/10/91, acetamide update 919O CC CT3 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO 920 ! adm jr. 4/10/91, acetamide update 921O CC HA 44.000 122.0000 ! ALLOW POL 922 ! adm jr., 5/13/91, formamide geometry and vibrations 923O CC NH2 75.000 122.50 50.00 2.37000 ! ALLOW POL PEP ARO 924 ! adm jr. 4/10/91, acetamide update 925OB CD CP1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO PRO 926 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 927OB CD CT1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO 928 ! adm jr. 5/02/91, acetic acid pure solvent 929OB CD CT2 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO 930 ! adm jr. 5/02/91, acetic acid pure solvent 931OB CD CT3 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO 932 ! adm jr. 5/02/91, acetic acid pure solvent 933OC CA CA 40.000 120.0000 ! ALLOW POL ARO 934 ! adm jr. 8/27/91, phenoxide 935OC CC CP1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION PRO 936 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 937OC CC CT1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION 938 ! adm jr. 7/23/91, correction, ACETATE (KK) 939OC CC CT2 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION 940 ! adm jr. 7/23/91, correction, ACETATE (KK) 941OC CC CT3 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION 942 ! adm jr. 7/23/91, correction, ACETATE (KK) 943OC CC OC 100.000 124.00 70.00 2.22500 ! ALLOW POL ION PEP ARO 944 ! adm jr. 7/23/91, correction, ACETATE (KK) 945OC CT2 CT3 65.000 122.0000 ! ALLOW ALC 946 ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 947OC CT2 HA 65.000 118.3000 ! ALLOW ALC 948 ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 949OC CT3 HA 65.000 118.3000 ! ALLOW ALC 950 ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 951OH1 CA CA 45.200 120.0000 ! ALLOW ARO ALC 952 ! PARALLH19 WITH [122.3] (JES) 953OH1 CD CT2 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC 954 ! adm jr, 10/17/90, acetic acid vibrations 955OH1 CD CT3 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC 956 ! adm jr, 10/17/90, acetic acid vibrations 957OH1 CD OB 50.000 123.00 210.00 2.26200 ! ALLOW PEP POL ARO ALC 958 ! adm jr, 10/17/90, acetic acid vibrations 959OH1 CT1 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO 960 ! MeOH, EMB, 10/10/89 961OH1 CT1 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO 962 ! MeOH, EMB, 10/10/89 963OH1 CT1 HA 45.900 108.8900 ! ALLOW ALI ALC ARO 964 ! MeOH, EMB, 10/10/89 965OH1 CT2 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO 966 ! MeOH, EMB, 10/10/89 967OH1 CT2 CT2 75.700 110.1000 ! ALLOW ALI ALC ARO 968 ! MeOH, EMB, 10/10/89 969OH1 CT2 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO 970 ! MeOH, EMB, 10/10/89 971OH1 CT2 HA 45.900 108.8900 ! ALLOW ALI ALC ARO 972 ! MeOH, EMB, 10/10/89 973OH1 CT3 HA 45.900 108.8900 ! ALLOW ALI ALC ARO 974 ! MeOH, EMB, 10/10/89 975OM CM FE 35.000 180.0000 ! ALLOW HEM 976 ! Heme (6-liganded): ligand links (KK 05/13/91) 977OM FE NPH 5.000 90.0000 ! ALLOW HEM 978 ! Heme (6-liganded): ligand links (KK 05/13/91) 979OM OM FE 0.000 180.0000 ! ALLOW HEM 980 ! Heme (6-liganded): ligand links (KK 05/13/91) 981OS CD CP1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP PRO 982 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 983OS CD CT1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP 984 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 985OS CD CT2 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP 986 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 987OS CD CT3 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP 988 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 989OS CD OB 90.000 125.90 160.00 2.25760 ! ALLOW PEP POL 990 ! adm jr. 3/19/92, from lipid methyl acetate 991OS CT2 HA 60.000 109.5000 ! ALLOW PEP POL 992 ! adm jr. 4/05/91, for PRES CT1 from methyl acetate 993OS CT3 HA 60.000 109.5000 ! ALLOW PEP POL 994 ! adm jr. 4/05/91, for PRES CT1 from methyl acetate 995S CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION 996 ! as in expt.MeEtS & DALC crystal, 5/15/92 997S CT2 CT2 58.000 114.5000 ! ALLOW ALI SUL ION 998 ! expt. MeEtS, 3/26/92 (FL) 999S CT2 CT3 58.000 114.5000 ! ALLOW ALI SUL ION 1000 ! expt. MeEtS, 3/26/92 (FL) 1001S CT2 HA 46.100 111.3000 ! ALLOW ALI SUL ION 1002 ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 1003S CT3 HA 46.100 111.3000 ! ALLOW ALI SUL ION 1004 ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 1005SM CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION 1006 ! as in expt.MeEtS & DALC crystal, 5/15/92 1007SM CT2 HA 38.000 111.0000 ! ALLOW ALI SUL ION 1008 ! new S-S atom type 8/24/90 1009SM CT3 HA 38.000 111.0000 ! ALLOW ALI SUL ION 1010 ! new S-S atom type 8/24/90 1011SM SM CT2 72.500 103.3000 ! ALLOW ALI SUL ION 1012 ! expt. dimethyldisulfide, 3/26/92 (FL) 1013SM SM CT3 72.500 103.3000 ! ALLOW ALI SUL ION 1014 ! expt. dimethyldisulfide, 3/26/92 (FL) 1015SS CS CT3 55.000 118.0000 ! ALLOW SUL 1016 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 1017SS CS HA 40.000 112.3000 ! ALLOW SUL 1018 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 1019 1020DIHEDRALS 1021! 1022!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) 1023! 1024!Kchi: kcal/mole 1025!n: multiplicity 1026!delta: degrees 1027! 1028!atom types Kchi n delta 1029! 1030C CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP 1031 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1032C CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP 1033 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1034C N CP1 C 0.8000 3 0.00 ! ALLOW PRO PEP 1035 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1036CA CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1037 ! JES 8/25/89 1038CA CPT CPT CA 3.1000 2 180.00 ! ALLOW ARO 1039 ! JWK 05/14/91 fit to indole 1040CA CT2 CT1 C 0.0400 3 0.00 ! ALLOW ARO 1041 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1042CA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO 1043 ! JWK 09/05/89 1044CA NY CPT CA 3.0000 2 180.00 ! ALLOW ARO 1045 ! JWK 05/14/91 fit to indole 1046CC CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP 1047 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1048CC CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO 1049 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1050CC CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL 1051 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1052CC CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL 1053 ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c 1054CD CP1 N C 0.0000 1 180.00 ! ALLOW PRO PEP 1055 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1056CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL 1057 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1058CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL 1059 ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c 1060CE1 CE1 CT3 HA 0.0300 3 0.00 ! 1061 ! for butene, yin/adm jr., 12/95 1062CE2 CE1 CT2 CT3 0.5000 3 0.00 ! 1063 ! for butene, yin/adm jr., 12/95 1064CE2 CE1 CT2 HA 0.1200 3 0.00 ! 1065 ! for butene, yin/adm jr., 12/95 1066CE2 CE1 CT3 HA 0.0500 3 180.00 ! 1067 ! for propene, yin/adm jr., 12/95 1068CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO 1069 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1070CP1 C N CP1 0.3000 4 0.00 ! ALLOW PRO 1071 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1072CP2 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP 1073 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1074CP2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP 1075 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1076CP2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO 1077 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1078CP2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO 1079 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1080CP3 N C CP1 2.7500 2 180.00 ! ALLOW PRO 1081 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1082CP3 N C CP1 0.3000 4 0.00 ! ALLOW PRO 1083 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1084CP3 N CP1 C 0.1000 3 0.00 ! ALLOW PRO 1085 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1086CP3 N CP1 CC 0.1000 3 0.00 ! ALLOW PRO 1087 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1088CP3 N CP1 CP2 0.1000 3 0.00 ! ALLOW PRO 1089 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1090CP3 NP CP1 C 0.0800 3 0.00 ! ALLOW PRO 1091 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1092CP3 NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO 1093 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1094CP3 NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP 1095 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1096CP3 NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO 1097 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1098CPH2 NR1 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO 1099 ! his, ADM JR., 7/20/89 1100CPH2 NR2 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO 1101 ! his, ADM JR., 7/20/89 1102CPH2 NR3 CPH1 CPH1 12.0000 2 180.00 ! ALLOW ARO 1103 ! his, ADM JR., 7/20/89 1104CPT CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1105 ! JWK 05/14/91 fit to indole 1106CPT CPT CA CA 3.1000 2 180.00 ! ALLOW ARO 1107 ! JWK 05/14/91 fit to indole 1108CPT CPT CY CA 4.0000 2 180.00 ! ALLOW ARO 1109 ! JWK 05/14/91 fit to indole 1110CPT CPT NY CA 5.0000 2 180.00 ! ALLOW ARO 1111 ! JWK 05/14/91 fit to indole 1112CT1 C N CP1 2.7500 2 180.00 ! ALLOW PRO 1113 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1114CT1 C N CP1 0.3000 4 0.00 ! ALLOW PRO 1115 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1116CT1 C N CP3 2.7500 2 180.00 ! ALLOW PRO 1117 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1118CT1 C N CP3 0.3000 4 0.00 ! ALLOW PRO 1119 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1120CT1 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP 1121 ! Revised to adjust NMA cis/trans energy difference. (LK) 1122CT1 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP 1123 ! Gives appropriate NMA cis/trans barrier. (LK) 1124CT1 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP 1125 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1126CT1 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI 1127 ! ethylbenzene ethyl rotation, adm jr. 3/7/92 1128CT1 CT2 CPH1 CPH1 0.2000 1 0.00 ! ALLOW ARO 1129 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1130CT1 CT2 CPH1 CPH1 0.2700 2 0.00 ! ALLOW ARO 1131 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1132CT1 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO 1133 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1134CT1 CT2 CY CA 0.2300 2 180.00 ! ALLOW ARO 1135 ! from ethylbenzene, adm jr., 3/7/92 1136CT1 CT2 CY CPT 0.2300 2 180.00 ! ALLOW ARO 1137 ! from ethylbenzene, adm jr., 3/7/92 1138CT1 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO 1139 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1140CT1 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO 1141 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1142CT2 C N CP1 2.7500 2 180.00 ! ALLOW PRO 1143 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1144CT2 C N CP1 0.3000 4 0.00 ! ALLOW PRO 1145 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1146CT2 C N CP3 2.7500 2 180.00 ! ALLOW PRO 1147 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1148CT2 C N CP3 0.3000 4 0.00 ! ALLOW PRO 1149 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1150CT2 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP 1151 ! Revised to adjust NMA cis/trans energy difference. (LK) 1152CT2 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP 1153 ! Gives appropriate NMA cis/trans barrier. (LK) 1154CT2 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP 1155 ! Revised to adjust NMA cis/trans energy difference. (LK) 1156CT2 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP 1157 ! Gives appropriate NMA cis/trans barrier. (LK) 1158CT2 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP 1159 ! from CT2 C NH1 CT2, adm jr. 10/21/96 1160CT2 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP 1161 ! from CT2 C NH1 CT2, adm jr. 10/21/96 1162CT2 CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1163 ! JES 8/25/89 toluene and ethylbenzene 1164CT2 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO 1165 ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 1166CT2 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO 1167 ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2 1168CT2 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO 1169 ! his, adm jr., 6/27/90 1170CT2 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP 1171 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1172CT2 CT2 CPH1 CPH1 0.4000 1 0.00 ! ALLOW ARO 1173 ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89 1174CT2 CT2 CT2 CT2 0.1500 1 0.00 ! ALLOW ALI 1175 ! alkane update, adm jr., 3/2/92, butane trans/gauche 1176CT2 CT2 NH1 C 1.8000 1 0.00 ! ALLOW PEP 1177 ! from CT2 CT1 NH1 C, for lactams, adm jr. 1178CT2 CY CPT CA 3.0000 2 180.00 ! ALLOW ARO 1179 ! JWK 1180CT2 CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO 1181 !JWK 1182CT2 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO 1183 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1184CT2 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO 1185 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1186CT2 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP 1187 ! Revised to adjust NMA cis/trans energy difference. (LK) 1188CT2 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP 1189 ! Gives appropriate NMA cis/trans barrier. (LK) 1190CT2 SM SM CT2 1.0000 1 0.00 ! ALLOW ALI SUL ION 1191 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 1192CT2 SM SM CT2 4.1000 2 0.00 ! ALLOW ALI SUL ION 1193 ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) 1194CT2 SM SM CT2 0.9000 3 0.00 ! ALLOW ALI SUL ION 1195 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 1196CT3 C N CP1 2.7500 2 180.00 ! ALLOW PRO 1197 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1198CT3 C N CP1 0.3000 4 0.00 ! ALLOW PRO 1199 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1200CT3 C N CP3 2.7500 2 180.00 ! ALLOW PRO 1201 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1202CT3 C N CP3 0.3000 4 0.00 ! ALLOW PRO 1203 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1204CT3 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP 1205 ! Revised to adjust NMA cis/trans energy difference. (LK) 1206CT3 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP 1207 ! Gives appropriate NMA cis/trans barrier. (LK) 1208CT3 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP 1209 ! for acetylated GLY N-terminus, adm jr. 1210CT3 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP 1211 ! for acetylated GLY N-terminus, adm jr. 1212CT3 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP 1213 ! Revised to adjust NMA cis/trans energy difference. (LK) 1214CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP 1215 ! Gives appropriate NMA cis/trans barrier. (LK) 1216CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1217 ! toluene, adm jr., 3/7/92 1218CT3 CE1 CE2 HE2 5.2000 2 180.00 ! 1219 ! for propene, yin/adm jr., 12/95 1220CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO 1221 ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 1222CT3 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP 1223 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1224CT3 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI 1225 ! ethylbenzene ethyl rotation, adm jr. 3/7/92 1226CT3 CT2 CPH1 CPH1 0.2000 1 0.00 ! ALLOW ARO 1227 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1228CT3 CT2 CPH1 CPH1 0.2700 2 0.00 ! ALLOW ARO 1229 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1230CT3 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO 1231 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1232CT3 CT2 CT2 CT2 0.1500 1 0.00 ! ALLOW ALI 1233 ! alkane update, adm jr., 3/2/92, butane trans/gauche 1234CT3 CT2 CT2 CT3 0.1500 1 0.00 ! ALLOW ALI 1235 ! alkane update, adm jr., 3/2/92, butane trans/gauche 1236CT3 CT2 CY CA 0.2300 2 180.00 ! ALLOW ARO 1237 ! from ethylbenzene, adm jr., 3/7/92 1238CT3 CT2 CY CPT 0.2300 2 180.00 ! ALLOW ARO 1239 ! from ethylbenzene, adm jr., 3/7/92 1240CT3 CT2 S CT3 0.2400 1 180.00 ! ALOW ALI SUL ION 1241 ! expt. MeEtS, 3/26/92 (FL) 1242CT3 CT2 S CT3 0.3700 3 0.00 ! ALOW ALI SUL ION 1243 ! DTN 8/24/90 1244CT3 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO 1245 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1246CT3 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO 1247 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1248CT3 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP 1249 ! Revised to adjust NMA cis/trans energy difference. (LK) 1250CT3 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP 1251 ! Gives appropriate NMA cis/trans barrier. (LK) 1252CT3 S CT2 CT2 0.2400 1 180.00 ! ALOW ALI SUL ION 1253 ! expt. MeEtS, 3/26/92 (FL) 1254CT3 S CT2 CT2 0.3700 3 0.00 ! ALOW ALI SUL ION 1255 ! expt. MeEtS, 3/26/92 (FL) 1256CT3 SM SM CT3 1.0000 1 0.00 ! ALLOW ALI SUL ION 1257 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 1258CT3 SM SM CT3 4.1000 2 0.00 ! ALLOW ALI SUL ION 1259 ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) 1260CT3 SM SM CT3 0.9000 3 0.00 ! ALLOW ALI SUL ION 1261 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 1262CY CA NY CPT 5.0000 2 180.00 ! ALLOW ARO 1263 ! JWK 05/14/91 fit to indole 1264CY CPT CA CA 3.0000 2 180.00 ! ALLOW ARO 1265 ! JWK 05/14/91 fit to indole 1266CY CPT CPT CA 10.0000 2 180.00 ! ALLOW ARO 1267 ! JWK 05/14/91 fit to indole 1268H NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO 1269 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1270H NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP 1271 ! Gives appropriate NMA cis/trans barrier. (LK) 1272H NH1 C CT2 2.5000 2 180.00 ! ALLOW PEP 1273 ! Gives appropriate NMA cis/trans barrier. (LK) 1274H NH1 C CT3 2.5000 2 180.00 ! ALLOW PEP 1275 ! Gives appropriate NMA cis/trans barrier. (LK) 1276H NH1 CT1 C 0.0000 1 0.00 ! ALLOW PEP 1277 ! Alanine Dipeptide ab initio calc's (LK) 1278H NH1 CT1 CC 0.0000 1 0.00 ! ALLOW PEP POL 1279 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 1280H NH1 CT1 CD 0.0000 1 0.00 ! ALLOW PEP POL 1281 ! adm jr. 5/02/91, acetic acid pure solvent 1282H NH1 CT1 CT1 0.0000 1 0.00 ! ALLOW PEP 1283 ! Alanine Dipeptide ab initio calc's (LK) 1284H NH1 CT1 CT2 0.0000 1 0.00 ! ALLOW PEP 1285 ! Alanine Dipeptide ab initio calc's (LK) 1286H NH1 CT1 CT3 0.0000 1 0.00 ! ALLOW PEP 1287 ! Alanine Dipeptide ab initio calc's (LK) 1288H NH1 CT2 C 0.0000 1 0.00 ! ALLOW PEP 1289 ! Alanine Dipeptide ab initio calc's (LK) 1290H NH1 CT2 CC 0.0000 1 0.00 ! ALLOW PEP POL 1291 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1292H NH1 CT2 CD 0.0000 1 0.00 ! ALLOW PEP POL 1293 ! adm jr. 5/02/91, acetic acid pure solvent 1294H NH1 CT2 CT2 0.0000 1 0.00 ! ALLOW PEP 1295 ! from H NH1 CT2 CT3, for lactams, adm jr. 1296H NH1 CT2 CT3 0.0000 1 0.00 ! ALLOW PEP 1297 ! Alanine Dipeptide ab initio calc's (LK) 1298H NH2 CC CT1 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO 1299 ! adm jr. 4/10/91, acetamide update 1300H NH2 CC CT2 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO 1301 ! adm jr. 4/10/91, acetamide update 1302H NH2 CC CT3 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO 1303 ! adm jr. 4/10/91, acetamide update 1304H NH2 CC CP1 2.5000 2 180.00 ! ALLOW PEP POL ARO PRO 1305 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1306H NR1 CPH1 CPH1 1.0000 2 180.00 ! ALLOW ARO 1307 ! his, adm jr., 7/20/89 1308H NR1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO 1309 ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H 1310H NR1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO 1311 ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H 1312H NR3 CPH1 CPH1 1.4000 2 180.00 ! ALLOW ARO 1313 ! his, adm jr., 6/27/90 1314H NR3 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO 1315 ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA 1316H NR3 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO 1317 ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA 1318H NY CA CY 0.8000 2 180.00 ! ALLOW ARO 1319 !adm jr., 12/30/91, for jwk 1320H NY CPT CA 0.8000 2 180.00 ! ALLOW ARO 1321 !adm jr., 12/30/91, for jwk 1322H NY CPT CPT 0.8000 2 180.00 ! ALLOW ARO 1323 ! JWK 05/14/91 fit to indole 1324H OH1 CA CA 0.9900 2 180.00 ! ALLOW ARO ALC 1325 ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92 1326H OH1 CT1 CT1 1.3300 1 0.00 ! ALLOW ALC 1327 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1328H OH1 CT1 CT1 0.1800 2 0.00 ! ALLOW ALC 1329 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1330H OH1 CT1 CT1 0.3200 3 0.00 ! ALLOW ALC 1331 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1332H OH1 CT1 CT3 1.3300 1 0.00 ! ALLOW ALC 1333 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1334H OH1 CT1 CT3 0.1800 2 0.00 ! ALLOW ALC 1335 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1336H OH1 CT1 CT3 0.3200 3 0.00 ! ALLOW ALC 1337 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1338H OH1 CT2 CT1 1.3000 1 0.00 ! ALLOW ALC 1339 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1340H OH1 CT2 CT1 0.3000 2 0.00 ! ALLOW ALC 1341 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1342H OH1 CT2 CT1 0.4200 3 0.00 ! ALLOW ALC 1343 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1344H OH1 CT2 CT2 1.3000 1 0.00 ! ALLOW ALC 1345 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1346H OH1 CT2 CT2 0.3000 2 0.00 ! ALLOW ALC 1347 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1348H OH1 CT2 CT2 0.4200 3 0.00 ! ALLOW ALC 1349 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1350H OH1 CT2 CT3 1.3000 1 0.00 ! ALLOW ALC 1351 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1352H OH1 CT2 CT3 0.3000 2 0.00 ! ALLOW ALC 1353 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1354H OH1 CT2 CT3 0.4200 3 0.00 ! ALLOW ALC 1355 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1356HA CA CA CA 3.5000 2 180.00 ! ALLOW ARO 1357 ! adm jr., 10/02/89 1358HA CA CA CPT 3.5000 2 180.00 ! ALLOW ARO 1359 ! JWK 09/05/89 1360HA CA CA HA 2.5000 2 180.00 ! ALLOW ARO 1361 ! ADM JR., 10/02/89 1362HA CA CPT CPT 3.0000 2 180.00 ! ALLOW ARO 1363 ! TRP (JES) 1364HA CA CPT CY 4.0000 2 180.00 ! ALLOW ARO 1365 ! JWK 09/05/89 1366HA CA CY CPT 1.2000 2 180.00 ! ALLOW ARO 1367 ! JWK 1368HA CA CY CT2 1.2000 2 180.00 ! ALLOW ARO 1369 ! JWK 1370HA CA NY CPT 3.0000 2 180.00 ! ALLOW ARO 1371 ! JWK 09/05/89 1372HA CA NY H 1.0000 2 180.00 ! ALLOW ARO 1373 ! JWK 09/05/89 1374HA CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL 1375 ! adm jr. 4/10/91, acetamide update 1376HA CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP 1377 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1378HA CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO 1379 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1380HA CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO 1381 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1382HA CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO 1383 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1384HA CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO 1385 ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 1386HA CT2 CY CA 0.2500 2 180.00 ! ALLOW ARO 1387 ! JWK 1388HA CT2 CY CPT 0.2500 2 180.00 ! ALLOW ARO 1389 ! JWK 1390HA CT2 NH1 C 0.0000 3 0.00 ! ALLOW PEP 1391 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1392HA CT2 NH1 H 0.0000 3 0.00 ! ALLOW PEP 1393 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1394HA CT2 S CT3 0.2800 3 0.00 ! ALLOW ALI SUL ION 1395 ! DTN 8/24/90 1396HA CT3 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO 1397 ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 1398HA CT3 CS HA 0.1600 3 0.00 ! ALLOW SUL 1399 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 1400HA CT3 CT2 CA 0.0400 3 0.00 ! ALLOW ARO 1401 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1402HA CT3 NH1 C 0.0000 3 0.00 ! ALLOW PEP 1403 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1404HA CT3 NH1 H 0.0000 3 0.00 ! ALLOW PEP 1405 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1406HA CT3 S CT2 0.2800 3 0.00 ! ALLOW ALI SUL ION 1407 ! DTN 8/24/90 1408HA CY CA CPT 1.2000 2 180.00 ! ALLOW ARO 1409 ! JWK 09/05/89 1410HA CY CA HA 1.2000 2 180.00 ! ALLOW ARO 1411 ! JWK 09/05/89 1412HA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO 1413 ! JWK 09/05/89 1414HA CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO 1415 ! JWK 09/05/89 1416HE1 CE1 CE2 HE2 5.2000 2 180.00 ! 1417 ! for propene, yin/adm jr., 12/95 1418HE1 CE1 CT2 HA 0.8700 3 0.00 ! 1419 ! for butene, yin/adm jr., 12/95 1420HE1 CE1 CT2 CT3 0.1200 3 0.00 ! 1421 ! for butene, yin/adm jr., 12/95 1422HE1 CE1 CT3 HA 0.3400 3 0.00 ! 1423 ! for butene, yin/adm jr., 12/95 1424HE2 CE2 CE1 CT2 5.2000 2 180.00 ! 1425 ! for butene, yin/adm jr., 12/95 1426HB CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP 1427 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1428HB CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO 1429 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1430HB CP1 NP CP3 0.0800 3 0.00 ! ALLOW PRO 1431 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1432HB CT1 NH1 C 0.0000 1 0.00 ! ALLOW PEP 1433 ! Alanine Dipeptide ab initio calc's (LK) 1434HB CT1 NH1 H 0.0000 1 0.00 ! ALLOW PEP 1435 ! Alanine Dipeptide ab initio calc's (LK) 1436HB CT2 NH1 C 0.0000 1 0.00 ! ALLOW PEP 1437 ! Alanine Dipeptide ab initio calc's (LK) 1438HB CT2 NH1 H 0.0000 1 0.00 ! ALLOW PEP 1439 ! Alanine Dipeptide ab initio calc's (LK) 1440HB CT3 NH1 C 0.0000 1 0.00 ! ALLOW PEP 1441 ! Alanine Dipeptide ab initio calc's (LK) 1442HB CT3 NH1 H 0.0000 1 0.00 ! ALLOW PEP 1443 ! Alanine Dipeptide ab initio calc's (LK) 1444HC NH2 CT2 HB 0.1100 3 0.00 1445 !from X CT3 NH2 X, neutral glycine, adm jr. 1446HC NH2 CT2 CD 0.1100 3 0.00 1447 !from X CT3 NH2 X, neutral glycine, adm jr. 1448HC NP CP1 C 0.0800 3 0.00 ! ALLOW PRO 1449 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1450HC NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO 1451 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1452HC NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP 1453 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1454HC NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO 1455 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1456HC NP CP1 HB 0.0800 3 0.00 ! ALLOW PRO 1457 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1458HC NP CP3 CP2 0.0800 3 0.00 ! ALLOW PRO 1459 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1460HC NP CP3 HA 0.0800 3 0.00 ! ALLOW PRO 1461 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1462HP CA CA CA 4.2000 2 180.00 ! ALLOW ARO 1463 ! JES 8/25/89 benzene 1464HP CA CA CPT 3.0000 2 180.00 ! ALLOW ARO 1465 ! JWK 05/14/91 fit to indole 1466HP CA CA CT2 4.2000 2 180.00 ! ALLOW ARO 1467 ! JES 8/25/89 toluene and ethylbenzene 1468HP CA CA CT3 4.2000 2 180.00 ! ALLOW ARO 1469 ! toluene, adm jr., 3/7/92 1470HP CA CA HP 2.4000 2 180.00 ! ALLOW ARO 1471 ! JES 8/25/89 benzene 1472HP CA CPT CPT 3.0000 2 180.00 ! ALLOW ARO 1473 ! JWK indole 05/14/91 1474HP CA CPT CY 3.0000 2 180.00 ! ALLOW ARO 1475 ! JWK 05/14/91 fit to indole 1476HP CA CY CPT 2.0000 2 180.00 ! ALLOW ARO 1477 !adm jr., 12/30/91, for jwk 1478HP CA CY CT2 1.2000 2 180.00 ! ALLOW ARO 1479 ! JWK indole 05/14/91 1480HP CA NY CPT 2.0000 2 180.00 ! ALLOW ARO 1481 !adm jr., 12/30/91, for jwk 1482HP CA NY H 0.4000 2 180.00 ! ALLOW ARO 1483 ! JWK 05/14/91 fit to indole 1484HP CY CA HP 1.0000 2 180.00 ! ALLOW ARO 1485 ! JWK 05/14/91 fit to indole 1486HP CY CPT CA 2.8000 2 180.00 ! ALLOW ARO 1487 ! JWK 05/14/91 fit to indole 1488HP CY CPT CPT 2.8000 2 180.00 ! ALLOW ARO 1489 ! JWK 05/14/91 fit to indole 1490HR1 CPH1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO 1491 ! his, adm jr., 6/27/90 1492HR1 CPH1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO 1493 ! his, adm jr., 6/27/90 1494HR1 CPH1 CPH1 HR1 1.0000 2 180.00 ! ALLOW ARO 1495 ! his, adm jr., 6/27/90, his 1496HR1 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO 1497 ! his, adm jr., 6/27/90 1498HR1 CPH1 NR3 H 3.0000 2 180.00 ! ALLOW ARO 1499 ! his, adm jr., 6/27/90 1500HR1 CPH2 NR1 CPH1 3.0000 2 180.00 ! ALLOW ARO 1501 ! his, adm jr., 6/27/90 1502HR1 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO 1503 ! his, adm jr., 6/27/90 1504HR1 CPH2 NR2 CPH1 3.0000 2 180.00 ! ALLOW ARO 1505 ! his, adm jr., 6/27/90 1506HR2 CPH2 NR3 CPH1 3.0000 2 180.00 ! ALLOW ARO 1507 ! his, adm jr., 6/27/90 1508HR2 CPH2 NR3 H 0.0000 2 180.00 ! ALLOW ARO 1509 ! his, adm jr., 6/27/90, YES, 0.0 1510HR3 CPH1 CPH1 CT2 2.0000 2 180.00 ! ALLOW ARO 1511 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1512HR3 CPH1 CPH1 CT3 2.0000 2 180.00 ! ALLOW ARO 1513 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1514HR3 CPH1 CPH1 HR3 2.0000 2 180.00 ! ALLOW ARO 1515 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1516HR3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO 1517 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1518HR3 CPH1 NR1 H 1.0000 2 180.00 ! ALLOW ARO 1519 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1520HR3 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO 1521 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1522HS S CT2 CT1 0.2400 1 0.00 ! ALLOW ALI SUL ION 1523 ! methanethiol pure solvent, adm jr., 6/22/92 1524HS S CT2 CT1 0.1500 2 0.00 ! ALLOW ALI SUL ION 1525 ! methanethiol pure solvent, adm jr., 6/22/92 1526HS S CT2 CT1 0.2700 3 0.00 ! ALLOW ALI SUL ION 1527 ! methanethiol pure solvent, adm jr., 6/22/92 1528HS S CT2 CT3 0.2400 1 0.00 ! ALLOW ALI SUL ION 1529 ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 1530HS S CT2 CT3 0.1500 2 0.00 ! ALLOW ALI SUL ION 1531 ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 1532HS S CT2 CT3 0.2700 3 0.00 ! ALLOW ALI SUL ION 1533 ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 1534HS S CT2 HA 0.2000 3 0.00 ! ALLOW ALI SUL ION 1535 ! methanethiol pure solvent, adm jr., 6/22/92 1536HS S CT3 HA 0.2000 3 0.00 ! ALLOW ALI SUL ION 1537 ! methanethiol pure solvent, adm jr., 6/22/92 1538N C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO 1539 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1540N C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO 1541 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1542N C CP1 HB 0.4000 1 180.00 ! ALLOW PEP PRO 1543 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1544N C CP1 HB 0.6000 2 0.00 ! ALLOW PEP PRO 1545 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1546N C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO 1547 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1548N C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO 1549 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1550N C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP PRO 1551 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1552N C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP PRO 1553 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1554N C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP PRO 1555 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1556N C CT1 HB 0.0000 1 0.00 ! ALLOW PEP PRO 1557 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1558N C CT2 HB 0.0000 1 0.00 ! ALLOW PEP PRO 1559 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1560N C CT3 HA 0.0000 1 0.00 ! ALLOW PEP PRO 1561 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1562N CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO 1563 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1564NH1 C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO 1565 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1566NH1 C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO 1567 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1568NH1 C CP1 HB 0.4000 1 180.00 ! ALLOW PEP PRO 1569 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1570NH1 C CP1 HB 0.6000 2 0.00 ! ALLOW PEP PRO 1571 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1572NH1 C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO 1573 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1574NH1 C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO 1575 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1576NH1 C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP 1577 ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) 1578NH1 C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP 1579 ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) 1580NH1 C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP 1581 ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) 1582NH1 C CT1 HB 0.0000 1 0.00 ! ALLOW PEP 1583 ! Alanine Dipeptide ab initio calc's (LK) 1584NH1 C CT1 NH1 0.6000 1 0.00 ! ALLOW PEP 1585 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 1586NH1 C CT2 CT2 0.0000 1 0.00 ! ALLOW PEP 1587 ! from NH1 C CT1 CT2, for lactams, adm jr. 1588NH1 C CT2 HA 0.0000 3 0.00 ! ALLOW PEP 1589 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1590NH1 C CT2 HB 0.0000 1 0.00 ! ALLOW PEP 1591 ! Alanine Dipeptide ab initio calc's (LK) 1592NH1 C CT2 NH1 0.6000 1 0.00 ! ALLOW PEP 1593 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 1594NH1 C CT3 HA 0.0000 3 0.00 ! ALLOW PEP 1595 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1596NH1 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO 1597 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1598NH1 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO 1599 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1600NH2 CC CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO 1601 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1602NH2 CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO 1603 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1604NH2 CC CP1 HB 0.4000 1 180.00 ! ALLOW PEP PRO 1605 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1606NH2 CC CP1 HB 0.6000 2 0.00 ! ALLOW PEP PRO 1607 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1608NH2 CC CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO 1609 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1610NH2 CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO 1611 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1612NH2 CC CT2 HA 0.0000 3 180.00 ! ALLOW POL 1613 ! adm jr., 8/13/90 acetamide geometry and vibrations 1614NH3 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO 1615 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1616NH3 CT1 C NH1 0.6000 1 0.00 ! ALLOW PEP PRO 1617 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 1618NH3 CT1 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO 1619 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1620NH3 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO 1621 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1622NH3 CT2 C NH1 0.4000 1 0.00 ! ALLOW PEP PRO 1623 ! adm jr. 3/24/92, for PRES GLYP 1624NH3 CT2 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO 1625 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1626NP CP1 C N 0.3000 1 0.00 ! ALLOW PEP PRO 1627 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1628NP CP1 C NH1 0.3000 1 0.00 ! ALLOW PEP PRO 1629 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1630NP CP1 CC NH2 0.3000 1 0.00 ! ALLOW PEP PRO 1631 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1632NR1 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO 1633 ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA 1634NR1 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO 1635 ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA 1636NR1 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO 1637 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1638NR1 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO 1639 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1640NR1 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO 1641 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1642NR1 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO 1643 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1644NR1 CPH1 CT2 HA 0.1900 3 0.00 ! ALLOW ARO 1645 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1646NR1 CPH1 CT3 HA 0.1900 3 0.00 ! ALLOW ARO 1647 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1648NR1 CPH2 NR2 CPH1 14.0000 2 180.00 ! ALLOW ARO 1649 ! his, ADM JR., 7/20/89 1650NR2 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO 1651 ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA 1652NR2 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO 1653 ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA 1654NR2 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO 1655 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1656NR2 CPH1 CPH1 NR1 14.0000 2 180.00 ! ALLOW ARO 1657 ! his, ADM JR., 7/20/89 1658NR2 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO 1659 ! HIS CB-CG TORSION, 1660NR2 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO 1661 ! HIS CB-CG TORSION, 1662NR2 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO 1663 ! HIS CB-CG TORSION, 1664NR2 CPH1 CT2 HA 0.1900 3 0.00 ! ALLOW ARO 1665 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1666NR2 CPH1 CT3 HA 0.1900 3 0.00 ! ALLOW ARO 1667 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1668NR2 CPH2 NR1 CPH1 14.0000 2 180.00 ! ALLOW ARO 1669 ! his, ADM JR., 7/20/89 1670NR2 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO 1671 ! his, ADM JR., 7/20/89 1672NR3 CPH1 CPH1 CT2 2.5000 2 180.00 ! ALLOW ARO 1673 ! his, adm jr., 6/27/90 1674NR3 CPH1 CPH1 CT3 2.5000 2 180.00 ! ALLOW ARO 1675 ! his, adm jr., 6/27/90 1676NR3 CPH1 CPH1 HR1 2.5000 2 180.00 ! ALLOW ARO 1677 ! his, adm jr., 6/27/90 1678NR3 CPH1 CPH1 NR3 12.0000 2 180.00 ! ALLOW ARO 1679 ! his, adm jr., 6/27/90 1680NR3 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO 1681 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1682NR3 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO 1683 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1684NR3 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO 1685 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1686NR3 CPH1 CT2 HA 0.1900 3 0.00 ! ALLOW ARO 1687 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1688NR3 CPH1 CT3 HA 0.1900 3 0.00 ! ALLOW ARO 1689 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1690NR3 CPH2 NR3 CPH1 12.0000 2 180.00 ! ALLOW ARO 1691 ! his, ADM JR., 7/20/89 1692NR3 CPH2 NR3 H 1.4000 2 180.00 ! ALLOW ARO 1693 ! his, adm jr., 6/27/90 1694NY CA CY CPT 4.0000 2 180.00 ! ALLOW ARO 1695 ! JWK 05/14/91 fit to indole 1696NY CA CY CT2 3.5000 2 180.00 ! ALLOW ARO 1697 ! JWK 1698NY CA CY HA 3.5000 2 180.00 ! ALLOW ARO 1699 ! JWK 09/05/89 1700NY CA CY HP 3.5000 2 180.00 ! ALLOW ARO 1701 ! JWK indole 05/14/91 1702NY CPT CA CA 2.8000 2 180.00 ! ALLOW ARO 1703 ! JWK 05/14/91 fit to indole 1704NY CPT CA HA 4.0000 2 180.00 ! ALLOW ARO 1705 ! JWK 09/05/89 1706NY CPT CA HP 3.0000 2 180.00 ! ALLOW ARO 1707 ! JWK 05/14/91 fit to indole 1708NY CPT CPT CA 10.0000 2 180.00 ! ALLOW ARO 1709 ! JWK 05/14/91 fit to indole 1710NY CPT CPT CY 5.0000 2 180.00 ! ALLOW ARO 1711 ! JWK 05/14/91 fit to indole 1712O C CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO 1713 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1714O C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO 1715 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1716O C CP1 HB 0.4000 1 0.00 ! ALLOW PEP PRO 1717 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1718O C CP1 HB 0.6000 2 0.00 ! ALLOW PEP PRO 1719 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1720O C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO 1721 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1722O C CT1 CT1 1.4000 1 0.00 ! ALLOW PEP 1723 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1724O C CT1 CT2 1.4000 1 0.00 ! ALLOW PEP 1725 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1726O C CT1 CT3 1.4000 1 0.00 ! ALLOW PEP 1727 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1728O C CT1 HB 0.0000 1 0.00 ! ALLOW PEP 1729 ! Alanine Dipeptide ab initio calc's (LK) 1730O C CT1 NH1 0.0000 1 0.00 ! ALLOW PEP 1731 ! Alanine Dipeptide ab initio calc's (LK) 1732O C CT1 NH3 0.0000 1 0.00 ! ALLOW PEP PRO 1733 ! Backbone parameter set made complete RLD 8/8/90 1734O C CT2 CT2 1.4000 1 0.00 ! ALLOW PEP 1735 ! from O C CT1 CT2, for lactams, adm jr. 1736O C CT2 HA 0.0000 3 180.00 ! ALLOW POL 1737 ! adm jr., 8/13/90 acetamide geometry and vibrations 1738O C CT2 HB 0.0000 1 0.00 ! ALLOW PEP 1739 ! Alanine Dipeptide ab initio calc's (LK) 1740O C CT2 NH1 0.0000 1 0.00 ! ALLOW PEP 1741 ! Alanine Dipeptide ab initio calc's (LK) 1742O C CT2 NH3 0.0000 1 0.00 ! ALLOW PEP PRO 1743 ! Backbone parameter set made complete RLD 8/8/90 1744O C CT3 HA 0.0000 3 180.00 ! ALLOW POL 1745 ! adm jr., 8/13/90 acetamide geometry and vibrations 1746O C N CP1 2.7500 2 180.00 ! ALLOW PRO 1747 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1748O C N CP1 0.3000 4 0.00 ! ALLOW PRO 1749 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1750O C N CP3 2.7500 2 180.00 ! ALLOW PRO 1751 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1752O C N CP3 0.3000 4 0.00 ! ALLOW PRO 1753 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1754O C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP 1755 ! Gives appropriate NMA cis/trans barrier. (LK) 1756O C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP 1757 ! Gives appropriate NMA cis/trans barrier. (LK) 1758O C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP 1759 ! Gives appropriate NMA cis/trans barrier. (LK) 1760O C NH1 H 2.5000 2 180.00 ! ALLOW PEP 1761 ! Gives appropriate NMA cis/trans barrier. (LK) 1762O CC CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO 1763 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1764O CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO 1765 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1766O CC CP1 HB 0.4000 1 0.00 ! ALLOW PEP PRO 1767 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1768O CC CP1 HB 0.6000 2 0.00 ! ALLOW PEP PRO 1769 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1770O CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO 1771 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1772O CC CT2 HA 0.0000 3 180.00 ! ALLOW POL 1773 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 1774O CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO 1775 ! adm jr. 4/10/91, acetamide update 1776OB CD OS CT2 0.9650 1 180.00 ! ALLOW PEP POL 1777 ! adm jr. 3/19/92, from lipid methyl acetate 1778OB CD OS CT2 3.8500 2 180.00 ! ALLOW PEP POL 1779 ! adm jr. 3/19/92, from lipid methyl acetate 1780OB CD OS CT3 0.9650 1 180.00 ! ALLOW PEP POL 1781 ! adm jr. 3/19/92, from lipid methyl acetate 1782OB CD OS CT3 3.8500 2 180.00 ! ALLOW PEP POL 1783 ! adm jr. 3/19/92, from lipid methyl acetate 1784OC CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1785 ! adm jr. 8/27/91, phenoxide 1786OC CA CA HP 4.2000 2 180.00 ! ALLOW ARO 1787 ! adm jr. 8/27/91, phenoxide 1788OC CC CP1 CP2 0.1600 3 0.00 ! ALLOW PEP PRO POL 1789 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1790OC CC CP1 HB 0.1600 3 0.00 ! ALLOW PEP PRO POL 1791 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1792OC CC CP1 N 0.1600 3 0.00 ! ALLOW PEP PRO POL 1793 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1794OC CC CP1 NP 0.1600 3 0.00 ! ALLOW PEP PRO POL 1795 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1796OC CC CT1 NH3 3.2000 2 180.00 ! ALLOW PEP PRO 1797 ! adm jr. 4/17/94, zwitterionic glycine 1798OC CC CT2 NH3 3.2000 2 180.00 ! ALLOW PEP PRO 1799 ! adm jr. 4/17/94, zwitterionic glycine 1800OH1 CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1801 ! JES 8/25/89 phenol 1802OH1 CA CA HP 4.2000 2 180.00 ! ALLOW ARO 1803 ! JES 8/25/89 phenol 1804S CT2 CT2 HA 0.0100 3 0.00 ! ALLOW ALI SUL ION 1805 ! DTN 8/24/90 1806SM CT2 CT2 HA 0.0100 3 0.00 ! ALLOW ALI SUL ION 1807 ! DTN 8/24/90 1808SM SM CT2 CT1 0.3100 3 0.00 ! ALLOW SUL ALI 1809 ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 1810SM SM CT2 CT2 0.3100 3 0.00 ! ALLOW SUL ALI 1811 ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 1812SM SM CT2 HA 0.1580 3 0.00 ! ALLOW ALI SUL ION 1813 ! expt. dimethyldisulfide, 3/26/92 (FL) 1814SM SM CT3 HA 0.1580 3 0.00 ! ALLOW ALI SUL ION 1815 ! expt. dimethyldisulfide, 3/26/92 (FL) 1816SS CS CT3 HA 0.1500 3 0.00 ! ALLOW SUL 1817 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 1818X C C X 4.0000 2 180.00 ! ALLOW HEM 1819 ! Heme (6-liganded): substituents (KK 05/13/91) 1820X C NC2 X 2.2500 2 180.00 ! ALLOW PEP POL ARO 1821 ! 9.0->2.25 GUANIDINIUM (KK) 1822X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC 1823 ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier 1824X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL 1825 ! adm jr. 3/19/92, from lipid methyl acetate 1826X CE1 CE1 X 5.2000 2 180.00 ! 1827 ! for butene, yin/adm jr., 12/95 1828X CE2 CE2 X 4.9000 2 180.00 ! 1829 ! for ethene, yin/adm jr., 12/95 1830X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO 1831 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1832X CP1 CC X 0.0000 6 180.00 ! ALLOW POL PEP 1833 ! changed to 0.0 RLD 5/19/92 1834X CP1 CD X 0.0000 6 180.00 ! ALLOW POL PEP 1835 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1836X CP1 CP2 X 0.1400 3 0.00 ! ALLOW PRO 1837 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1838X CP2 CP2 X 0.1600 3 0.00 ! ALLOW PRO 1839 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1840X CP3 CP2 X 0.1400 3 0.00 ! ALLOW PRO 1841 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1842X CPA CPB X 0.0000 2 0.00 ! ALLOW HEM 1843 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 1844X CPA CPM X 0.0000 2 0.00 ! ALLOW HEM 1845 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 1846X CPB C X 3.0000 2 180.00 ! ALLOW HEM 1847 ! Heme (6-liganded): substituents (KK 05/13/91) 1848X CPB CPB X 0.0000 2 0.00 ! ALLOW HEM 1849 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 1850X CPB CT2 X 0.0000 6 0.00 ! ALLOW HEM 1851 ! Heme (6-liganded): substituents (KK 05/13/91) 1852X CPB CT3 X 0.0000 6 0.00 ! ALLOW HEM 1853 ! Heme (6-liganded): substituents (KK 05/13/91) 1854X CPT CPT X 0.0000 2 180.00 ! ALLOW ARO 1855 ! JWK indole 05/14/91 1856X CT1 CC X 0.0500 6 180.00 ! ALLOW POL PEP 1857 ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) 1858X CT1 CD X 0.0000 6 180.00 ! ALLOW POL PEP 1859 ! adm jr. 3/19/92, from lipid methyl acetate 1860X CT1 CT1 X 0.2000 3 0.00 ! ALLOW ALI 1861 ! alkane update, adm jr., 3/2/92 1862X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI 1863 ! alkane update, adm jr., 3/2/92 1864X CT1 CT3 X 0.2000 3 0.00 ! ALLOW ALI 1865 ! alkane update, adm jr., 3/2/92 1866X CT1 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL 1867 ! 0.715->0.10 METHYLAMMONIUM (KK) 1868X CT1 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO 1869 ! EMB 11/21/89 methanol vib fit 1870X CT1 OS X -0.1000 3 0.00 ! ALLOW PEP POL 1871 ! adm jr. 3/19/92, from lipid methyl acetate 1872X CT2 CA X 0.0000 6 0.00 ! ALLOW ALI ARO 1873 ! toluene, adm jr., 3/7/92 1874X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP 1875 ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) 1876X CT2 CD X 0.0000 6 180.00 ! ALLOW POL PEP 1877 ! adm jr. 3/19/92, from lipid methyl acetate 1878X CT2 CT2 X 0.1950 3 0.00 ! ALLOW ALI 1879 ! alkane update, adm jr., 3/2/92 1880X CT2 CT3 X 0.1600 3 0.00 ! ALLOW ALI 1881 ! rotation barrier in Ethane (SF) 1882X CT2 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL 1883 ! methylguanidinium, adm jr., 3/26/92 1884X CT2 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL 1885 ! 0.715->0.10 METHYLAMMONIUM (KK) 1886X CT2 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO 1887 ! EMB 11/21/89 methanol vib fit 1888X CT2 OS X -0.1000 3 0.00 ! ALLOW PEP POL 1889 ! adm jr. 3/19/92, from lipid methyl acetate 1890X CT3 CA X 0.0000 6 0.00 ! ALLOW ALI ARO 1891 ! toluene, adm jr., 3/7/92 1892X CT3 CC X 0.0500 6 180.00 ! ALLOW POL PEP 1893 ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) 1894X CT3 CD X 0.0000 6 180.00 ! ALLOW POL PEP 1895 ! adm jr. 3/19/92, from lipid methyl acetate 1896X CT3 CT3 X 0.1550 3 0.00 ! ALLOW ALI 1897 ! alkane update, adm jr., 3/2/92 1898X CT3 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL 1899 ! methylguanidinium, adm jr., 3/26/92 1900X CT3 NH2 X 0.1100 3 0.00 ! ALLOW POL 1901 ! methylamine geom/freq, adm jr., 6/2/92 1902X CT3 NH3 X 0.0900 3 0.00 ! ALLOW ALI POL 1903 ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92 1904X CT3 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO 1905 ! EMB 11/21/89 methanol vib fit 1906X CT3 OS X -0.1000 3 0.00 ! ALLOW PEP POL 1907 ! adm jr. 3/19/92, from lipid methyl acetate 1908X FE CM X 0.0500 4 0.00 ! ALLOW HEM 1909 ! Heme (6-liganded): ligands (KK 05/13/91) 1910X FE NPH X 0.0000 2 0.00 ! ALLOW HEM 1911 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 1912X FE OM X 0.0000 4 0.00 ! ALLOW HEM 1913 ! Heme (6-liganded): ligands (KK 05/13/91) 1914X NPH CPA X 0.0000 2 0.00 ! ALLOW HEM 1915 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 1916 1917IMPROPER 1918! 1919!V(improper) = Kpsi(psi - psi0)**2 1920! 1921!Kpsi: kcal/mole/rad**2 1922!psi0: degrees 1923!note that the second column of numbers (0) is ignored 1924! 1925!atom types Kpsi psi0 1926! 1927CPB CPA NPH CPA 20.8000 0 0.0000 ! ALLOW HEM 1928 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1929CPB X X C 90.0000 0 0.0000 ! ALLOW HEM 1930 ! Heme (6-liganded): substituents (KK 05/13/91) 1931CT2 X X CPB 90.0000 0 0.0000 ! ALLOW HEM 1932 ! Heme (6-liganded): substituents (KK 05/13/91) 1933CT3 X X CPB 90.0000 0 0.0000 ! ALLOW HEM 1934 ! Heme (6-liganded): substituents (KK 05/13/91) 1935HA C C HA 20.0000 0 0.0000 ! ALLOW PEP POL ARO 1936 ! Heme vinyl substituent (KK, from propene (JCS)) 1937HA CPA CPA CPM 29.4000 0 0.0000 ! ALLOW HEM 1938 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1939HA CPB C C 20.0000 0 0.0000 ! ALLOW HEM ARO 1940 ! Heme (6-liganded): substituents (KK 05/13/91) 1941HA HA C C 20.0000 0 180.0000 ! ALLOW PEP POL ARO 1942 ! Heme vinyl substituent (KK, from propene (JCS)) 1943HE2 HE2 CE2 CE2 3.0 0 0.00 ! 1944 ! for ethene, yin/adm jr., 12/95 1945HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO 1946 ! his, adm jr., 7/05/90 1947HR1 NR2 NR1 CPH2 0.5000 0 0.0000 ! ALLOW ARO 1948 ! his, adm jr., 7/05/90 1949HR3 CPH1 NR1 CPH1 0.5000 0 0.0000 ! ALLOW ARO 1950 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1951HR3 CPH1 NR2 CPH1 0.5000 0 0.0000 ! ALLOW ARO 1952 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1953HR3 CPH1 NR3 CPH1 1.0000 0 0.0000 ! ALLOW ARO 1954 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1955HR3 NR1 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO 1956 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1957HR3 NR2 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO 1958 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1959N C CP1 CP3 0.0000 0 0.0000 ! ALLOW PRO 1960 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1961NC2 X X C 40.0000 0 0.0000 ! ALLOW PEP POL ARO 1962 ! 5.75->40.0 GUANIDINIUM (KK) 1963NH1 X X H 20.0000 0 0.0000 ! ALLOW PEP POL ARO 1964 ! NMA Vibrational Modes (LK) 1965NH2 X X H 4.0000 0 0.0000 ! ALLOW POL 1966 ! adm jr., 8/13/90 acetamide geometry and vibrations 1967NPH CPA CPA FE 137.4000 0 0.0000 ! ALLOW HEM 1968 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1969NPH CPA CPB CPB 40.6000 0 0.0000 ! ALLOW HEM 1970 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1971NPH CPA CPM CPA 18.3000 0 0.0000 ! ALLOW HEM 1972 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1973NPH CPM CPB CPA 32.7000 0 0.0000 ! ALLOW HEM 1974 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1975NR1 CPH1 CPH2 H 0.4500 0 0.0000 ! ALLOW ARO 1976 ! his, adm jr., 7/05/90 1977NR1 CPH2 CPH1 H 0.4500 0 0.0000 ! ALLOW ARO 1978 ! his, adm jr., 7/05/90 1979NR3 CPH1 CPH2 H 1.2000 0 0.0000 ! ALLOW ARO 1980 ! his, adm jr., 6/27/90 1981NR3 CPH2 CPH1 H 1.2000 0 0.0000 ! ALLOW ARO 1982 ! his, adm jr., 6/27/90 1983NY CA CY CPT 100.0000 0 0.0000 ! ALLOW ARO 1984 !adm jr., 5/15/91, indole 3-21G HE1 out-of-plane surf. 1985O CP1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO 1986 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1987O CT1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL 1988 ! adm jr., 8/13/90 acetamide geometry and vibrations 1989O CT2 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL 1990 ! adm jr., 8/13/90 acetamide geometry and vibrations 1991O CT3 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL 1992 ! adm jr., 8/13/90 acetamide geometry and vibrations 1993O HA NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO 1994 ! adm jr., 5/13/91, formamide geometry and vibrations 1995O N CT2 CC 120.0000 0 0.0000 ! ALLOW PEP POL PRO 1996 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1997O NH2 CP1 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO 1998 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1999O NH2 CT1 CC 45.0000 0 0.0000 ! ALLOW PEP POL 2000 ! adm jr., 8/13/90 acetamide geometry and vibrations 2001O NH2 CT2 CC 45.0000 0 0.0000 ! ALLOW PEP POL 2002 ! adm jr., 8/13/90 acetamide geometry and vibrations 2003O NH2 CT3 CC 45.0000 0 0.0000 ! ALLOW PEP POL 2004 ! adm jr., 8/13/90 acetamide geometry and vibrations 2005O NH2 HA CC 45.0000 0 0.0000 ! ALLOW PEP POL 2006 ! adm jr., 5/13/91, formamide geometry and vibrations 2007O X X C 120.0000 0 0.0000 ! ALLOW PEP POL ARO 2008 ! NMA Vibrational Modes (LK) 2009OB X X CD 100.0000 0 0.0000 ! ALLOW ALC ARO POL 2010 ! adm jr., 10/17/90, acetic acid vibrations 2011OC X X CC 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION 2012 ! 90.0->96.0 acetate, single impr (KK) 2013CC X X CT1 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION 2014 ! 90.0->96.0 acetate, single impr (KK) 2015CC X X CT2 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION 2016 ! 90.0->96.0 acetate, single impr (KK) 2017CC X X CT3 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION 2018 ! 90.0->96.0 acetate, single impr (KK) 2019 2020NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 ! adm jr., 5/08/91, suggested cutoff scheme 2021! 2022!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] 2023! 2024!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) 2025!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j 2026! 2027!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 2028! 2029C 0.000000 -0.110000 2.000000 ! ALLOW PEP POL ARO 2030 ! NMA pure solvent, adm jr., 3/3/93 2031CA 0.000000 -0.070000 1.992400 ! ALLOW ARO 2032 ! benzene (JES) 2033CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO 2034 ! adm jr. 3/3/92, acetic acid heat of solvation 2035CD 0.000000 -0.070000 2.000000 ! ALLOW POL 2036 ! adm jr. 3/19/92, acetate a.i. and dH of solvation 2037CE1 0.000000 -0.068000 2.090000 ! 2038 ! for propene, yin/adm jr., 12/95 2039CE2 0.000000 -0.064000 2.080000 ! 2040 ! for ethene, yin/adm jr., 12/95 2041CM 0.000000 -0.110000 2.100000 ! ALLOW HEM 2042 ! Heme (6-liganded): CO ligand carbon (KK 05/13/91) 2043CP1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2044 ! alkane update, adm jr., 3/2/92 2045CP2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2046 ! alkane update, adm jr., 3/2/92 2047CP3 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2048 ! alkane update, adm jr., 3/2/92 2049CPA 0.000000 -0.090000 1.800000 ! ALLOW HEM 2050 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2051CPB 0.000000 -0.090000 1.800000 ! ALLOW HEM 2052 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2053CPH1 0.000000 -0.050000 1.800000 ! ALLOW ARO 2054 ! adm jr., 10/23/91, imidazole solvation and sublimation 2055CPH2 0.000000 -0.050000 1.800000 ! ALLOW ARO 2056 ! adm jr., 10/23/91, imidazole solvation and sublimation 2057CPM 0.000000 -0.090000 1.800000 ! ALLOW HEM 2058 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2059CPT 0.000000 -0.090000 1.800000 0.000000 -0.090000 1.900000 ! ALLOW ARO 2060 ! benzene (JES) 2061CS 0.000000 -0.110000 2.200000 ! ALLOW SUL 2062 ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 2063CT1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2064 ! isobutane pure solvent properties, adm jr, 2/3/92 2065CT2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2066 ! propane pure solvent properties, adm jr, 2/3/92 2067CT3 0.000000 -0.080000 2.060000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2068 ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 2069CY 0.000000 -0.070000 1.992400 ! ALLOW ARO 2070 ! TRP, JWK 08/29/89 2071! carbon wildcards, following atom order is essential for accurate results 2072!C* 0.000000 -0.070000 2.000000 2073!CP% 0.000000 -0.090000 1.800000 2074!C%1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 2075!C%2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 2076!C%3 0.000000 -0.080000 2.060000 0.000000 -0.010000 1.900000 2077!CPH+ 0.000000 -0.050000 1.800000 2078!C 0.000000 -0.110000 2.000000 2079!CA 0.000000 -0.070000 1.992400 2080!CE1 0.000000 -0.068000 2.090000 2081!CE2 0.000000 -0.064000 2.080000 2082!CM 0.000000 -0.110000 2.100000 2083!CP3 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2084!CPT 0.000000 -0.090000 1.800000 0.000000 -0.090000 1.900000 2085!CS 0.000000 -0.110000 2.200000 2086!CY 0.000000 -0.070000 1.992400 2087 2088H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC 2089 ! same as TIP3P hydrogen, adm jr., 7/20/89 2090HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC 2091 ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 2092HE1 0.000000 -0.031000 1.250000 ! 2093 ! for propene, yin/adm jr., 12/95 2094HE2 0.000000 -0.026000 1.260000 ! 2095 ! for ethene, yin/adm jr., 12/95 2096HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC 2097 ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 2098HC 0.000000 -0.046000 0.224500 ! ALLOW POL 2099 ! new, small polar Hydrogen, see also adm jr. JG 8/27/89 2100HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 ! ALLOW ARO 2101 ! JES 8/25/89 values from Jorgensen fit to hydration energy 2102HR1 0.000000 -0.046000 0.900000 ! ALLOW ARO 2103 ! adm jr., 6/27/90, his 2104HR2 0.000000 -0.046000 0.700000 ! ALLOW ARO 2105 ! adm jr., 6/27/90, his 2106HR3 0.000000 -0.007800 1.468000 ! ALLOW ARO 2107 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 2108HS 0.000000 -0.100000 0.450000 ! ALLOW SUL 2109 ! methanethiol pure solvent, adm jr., 6/22/92 2110HT 0.000000 -0.046000 0.224500 ! ALLOW WAT 2111 !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete 2112! hydrogen wildcards 2113!H* 0.000000 -0.046000 0.224500 2114!HA 0.000000 -0.022000 1.320000 2115!HE1 0.000000 -0.031000 1.250000 2116!HE2 0.000000 -0.026000 1.260000 2117!HB 0.000000 -0.022000 1.320000 2118!HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 2119!HR1 0.000000 -0.046000 0.900000 2120!HR2 0.000000 -0.046000 0.700000 2121!HR3 0.000000 -0.007800 1.468000 2122!HS 0.000000 -0.100000 0.450000 2123! 2124N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO 2125 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 2126NC2 0.000000 -0.200000 1.850000 ! ALLOW POL 2127 ! JG 8/27/89; note: NH1 in ARG was changed to NC2. 2128NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 ! ALLOW PEP POL ARO 2129 ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) 2130NH2 0.000000 -0.200000 1.850000 ! ALLOW POL 2131 ! adm jr. 2132NH3 0.000000 -0.200000 1.850000 ! ALLOW POL 2133 ! adm jr. 2134NP 0.000000 -0.200000 1.850000 ! ALLOW PRO 2135 ! N-terminal proline; from 6-31g* +ProNH2 RLD 9/28/90 2136NPH 0.000000 -0.200000 1.850000 ! ALLOW HEM 2137 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2138NR1 0.000000 -0.200000 1.850000 ! ALLOW ARO 2139 ! His, adm jr., 9/4/89 2140NR2 0.000000 -0.200000 1.850000 ! ALLOW ARO 2141 ! His, adm jr., 9/4/89 2142NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO 2143 ! His, adm jr., 9/4/89 2144NY 0.000000 -0.200000 1.850000 ! ALLOW ARO 2145 ! trp, JWK 2146! nitrogen wildcards 2147!N* 0.000000 -0.200000 1.850000 2148!N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 2149!NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 2150! 2151O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL 2152 ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) 2153OB 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL ARO 2154 ! adm jr., 10/17/90, acetic acid carbonyl O 2155OC 0.000000 -0.120000 1.700000 ! ALLOW POL ION 2156 ! JG 8/27/89 2157OH1 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO 2158 ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P) 2159OM 0.000000 -0.120000 1.700000 ! ALLOW HEM 2160 ! Heme (6-liganded): CO ligand oxygen (KK 05/13/91) 2161OS 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO 2162 ! adm jr. 9/17/90, avoid O* wildcard 2163OT 0.000000 -0.152100 1.768200 ! ALLOW WAT 2164 !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete 2165! oxygen wildcards 2166!O* 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 2167!OC 0.000000 -0.120000 1.700000 2168!OH1 0.000000 -0.152100 1.770000 2169!OM 0.000000 -0.120000 1.700000 2170!OS 0.000000 -0.152100 1.770000 2171!OT 0.000000 -0.152100 1.768200 2172 2173CAL 0.000000 -0.120000 1.710000 ! ALLOW ION 2174 !Calcium (BP) 2175FE 0.010000 0.000000 0.650000 ! ALLOW HEM 2176 ! Heme (6-liganded): Iron atom (KK 05/13/91) 2177S 0.000000 -0.450000 2.000000 ! ALLOW SUL ION 2178 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent 2179SM 0.000000 -0.380000 1.975000 ! ALLOW SUL ION 2180 ! adm jr., 3/3/92, dimethyldisulphide pure solvent 2181SS 0.000000 -0.470000 2.200000 ! ALLOW SUL 2182 ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 2183ZN 0.000000 -0.250000 1.090000 ! ALLOW ION 2184 ! RHS March 18, 1990 2185DUM 0.000000 -0.000000 0.000000 ! 2186 ! dummy atom 2187HE 0.000000 -0.021270 1.4800 ! 2188 ! helium, experimental pot. energy surface, adm jr., 12/95 2189NE 0.000000 -0.086000 1.5300 2190 ! neon, semiempirical pot. energy surface, adm jr., 12/95 2191 2192HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use 2193 ! READ PARAM APPEND CARD 2194 ! to append hbond parameters from the file: par_hbond.inp 2195 2196END 2197