1 REMARKS Charmm parameter set for proteins v22 b4 2 REMARKS FILENAME="parallh22x.pro" 3 4 SET ECHO=FALSE END 5 6 {>>>>>>>>>> Developmental Parameter File for Proteins <<<<<<<<<< 7 >>>>>>>>>>>>>>>>> Using All Hydrogens (ALLH) <<<<<<<<<<<<<<<<<< 8 >>>>>>>>>>>>>>>>>>>>>>> Jan 1993 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< 9 >>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<< 10 >>>>>> 410-706-7442 or bitnet: alex,tammy.harvard.edu <<<<<<<<< 11 These files are a beta release; additional parameter development 12 and testing may lead to alteration of the contents.} 13 14 BOND C C 600.000 {SD= .022} 1.335 ! ALLOW ARO HEM 15 ! Heme vinyl substituent (KK, from propene (JCS)) 16 BOND CA CA 305.000 {SD= .031} 1.375 ! ALLOW ARO 17 ! benzene, JES 8/25/89 18 BOND CP1 C 250.000 {SD= .034} 1.490 ! ALLOW PRO 19 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 20 BOND CP1 CC 250.000 {SD= .034} 1.490 ! ALLOW PRO 21 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 22 BOND CP1 CD 200.000 {SD= .038} 1.490 ! ALLOW PRO 23 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 24 BOND CP2 CP1 222.500 {SD= .036} 1.527 ! ALLOW PRO 25 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 26 BOND CP2 CP2 222.500 {SD= .036} 1.537 ! ALLOW PRO 27 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 28 BOND CP3 CP2 222.500 {SD= .036} 1.537 ! ALLOW PRO 29 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 30 BOND CPB C 450.000 {SD= .026} 1.380 ! ALLOW HEM 31 ! Heme (6-liganded): substituents (KK 05/13/91) 32 BOND CPB CPA 299.800 {SD= .031} 1.443 ! ALLOW HEM 33 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 34 BOND CPB CPB 340.700 {SD= .029} 1.346 ! ALLOW HEM 35 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 36 BOND CPH1 CPH1 410.000 {SD= .027} 1.360 ! ALLOW ARO 37 ! histidine, adm jr., 6/27/90 38 BOND CPM CPA 360.000 {SD= .029} 1.372 ! ALLOW HEM 39 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 40 BOND CPT CA 305.000 {SD= .031} 1.368 ! ALLOW ARO 41 ! adm jr., 12/30/91, for jwk 42 BOND CPT CPT 360.000 {SD= .029} 1.400 ! ALLOW ARO 43 !adm jr., 12/30/91, for jwk 44 BOND CT1 C 250.000 {SD= .034} 1.490 ! ALLOW ALI PEP POL ARO 45 ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) 46 BOND CT1 CC 200.000 {SD= .038} 1.522 ! ALLOW POL 47 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 48 BOND CT1 CD 200.000 {SD= .038} 1.522 ! ALLOW POL 49 ! adm jr. 5/02/91, acetic acid pure solvent 50 BOND CT1 CT1 222.500 {SD= .036} 1.500 ! ALLOW ALI 51 ! alkane update, adm jr., 3/2/92 52 BOND CT2 C 250.000 {SD= .034} 1.490 ! ALLOW ALI PEP POL ARO 53 ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) 54 BOND CT2 CA 230.000 {SD= .036} 1.490 ! ALLOW ALI ARO 55 ! phe,tyr, JES 8/25/89 56 BOND CT2 CC 200.000 {SD= .038} 1.522 ! ALLOW POL 57 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 58 BOND CT2 CD 200.000 {SD= .038} 1.522 ! ALLOW POL 59 ! adm jr. 5/02/91, acetic acid pure solvent 60 BOND CT2 CPB 230.000 {SD= .036} 1.490 ! ALLOW HEM 61 ! Heme (6-liganded): substituents (KK 05/13/91) 62 BOND CT2 CPH1 229.630 {SD= .036} 1.500 ! ALLOW ARO 63 ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals 64 BOND CT2 CT1 222.500 {SD= .036} 1.538 ! ALLOW ALI 65 ! alkane update, adm jr., 3/2/92 66 BOND CT2 CT2 222.500 {SD= .036} 1.530 ! ALLOW ALI 67 ! alkane update, adm jr., 3/2/92 68 BOND CT3 C 250.000 {SD= .034} 1.490 ! ALLOW ALI PEP POL ARO 69 ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) 70 BOND CT3 CA 230.000 {SD= .036} 1.490 ! ALLOW ALI ARO 71 ! toluene, adm jr. 3/7/92 72 BOND CT3 CC 200.000 {SD= .038} 1.522 ! ALLOW POL 73 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 74 BOND CT3 CD 200.000 {SD= .038} 1.522 ! ALLOW POL 75 ! adm jr. 5/02/91, acetic acid pure solvent 76 BOND CT3 CPB 230.000 {SD= .036} 1.490 ! ALLOW HEM 77 ! Heme (6-liganded): substituents (KK 05/13/91) 78 BOND CT3 CPH1 229.630 {SD= .036} 1.500 ! ALLOW ARO 79 ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals 80 BOND CT3 CS 190.000 {SD= .039} 1.531 ! ALLOW SUL 81 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 82 BOND CT3 CT1 222.500 {SD= .036} 1.538 ! ALLOW ALI 83 ! alkane update, adm jr., 3/2/92 84 BOND CT3 CT2 222.500 {SD= .036} 1.528 ! ALLOW ALI 85 ! alkane update, adm jr., 3/2/92 86 BOND CT3 CT3 222.500 {SD= .036} 1.530 ! ALLOW ALI 87 ! alkane update, adm jr., 3/2/92 88 BOND CY CA 350.000 {SD= .029} 1.365 ! ALLOW ARO 89 !adm jr., 5/08/91, indole CCDB structure search 90 BOND CY CPT 350.000 {SD= .029} 1.440 ! ALLOW ARO 91 !adm jr., 12/30/91, for jwk 92 BOND CY CT2 230.000 {SD= .036} 1.510 ! ALLOW ARO 93 !JWK Kb from alkane freq.. b0 from TRP crystal 94 BOND FE CM 258.000 {SD= .034} 1.900 ! ALLOW HEM 95 ! Heme (6-liganded): CO ligand (KK 05/13/91) 96 BOND FE CPM .000 {SD=999999.000} 3.381 ! ALLOW HEM 97 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 98 BOND H CD 330.000 {SD= .030} 1.110 ! ALLOW PEP POL ARO 99 ! adm jr. 5/02/91, acetic acid pure solvent 100 BOND HA C 330.000 {SD= .030} 1.100 ! ALLOW ARO HEM 101 ! Heme vinyl substituent (KK, from propene (JCS)) 102 BOND HA CA 340.000 {SD= .030} 1.083 ! ALLOW ARO 103 ! trp, adm jr., 10/02/89 104 BOND HA CC 317.130 {SD= .031} 1.100 ! ALLOW POL 105 ! adm jr., 5/13/91, formamide geometry and vibrations 106 BOND HA CP2 309.000 {SD= .031} 1.111 ! ALLOW PRO 107 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 108 BOND HA CP3 309.000 {SD= .031} 1.111 ! ALLOW PRO 109 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 110 BOND HA CPM 367.600 {SD= .028} 1.090 ! ALLOW HEM 111 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 112 BOND HA CS 300.000 {SD= .031} 1.111 ! ALLOW SUL 113 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 114 BOND HA CT1 309.000 {SD= .031} 1.111 ! ALLOW ALI 115 ! alkane update, adm jr., 3/2/92 116 BOND HA CT2 309.000 {SD= .031} 1.111 ! ALLOW ALI 117 ! alkane update, adm jr., 3/2/92 118 BOND HA CT3 322.000 {SD= .030} 1.111 ! ALLOW ALI 119 ! alkane update, adm jr., 3/2/92 120 BOND HA CY 330.000 {SD= .030} 1.080 ! ALLOW ARO 121 ! JWK 05/14/91 new r0 from indole 122 BOND HB CP1 330.000 {SD= .030} 1.080 ! ALLOW PRO 123 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 124 BOND HB CT1 330.000 {SD= .030} 1.080 ! ALLOW PEP 125 ! Alanine Dipeptide ab initio calc's (LK) 126 BOND HB CT2 330.000 {SD= .030} 1.080 ! ALLOW PEP 127 ! Alanine Dipeptide ab initio calc's (LK) 128 BOND HB CT3 330.000 {SD= .030} 1.080 ! ALLOW PEP 129 ! Alanine Dipeptide ab initio calc's (LK) 130 BOND HP CA 340.000 {SD= .030} 1.080 ! ALLOW ARO 131 ! phe,tyr JES 8/25/89 132 BOND HP CY 350.000 {SD= .029} 1.080 ! ALLOW ARO 133 !adm jr., 12/30/91, for jwk 134 BOND HR1 CPH1 375.000 {SD= .028} 1.083 ! ALLOW ARO 135 ! his, adm jr., 6/27/90 136 BOND HR1 CPH2 340.000 {SD= .030} 1.090 ! ALLOW ARO 137 ! his, adm jr., 6/28/29 138 BOND HR2 CPH2 333.000 {SD= .030} 1.070 ! ALLOW ARO 139 ! his, adm jr., 6/27/90 140 BOND HR3 CPH1 365.000 {SD= .028} 1.083 ! ALLOW ARO 141 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 142 BOND HT HT .000 {SD=999999.000} 1.514 ! ALLOW WAT 143 ! FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM) 144 BOND N C 260.000 {SD= .034} 1.300 ! ALLOW PEP POL ARO PRO 145 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 146 BOND N CP1 320.000 {SD= .030} 1.424 ! ALLOW PRO 147 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 148 BOND N CP3 320.000 {SD= .030} 1.447 ! ALLOW PRO 149 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 150 BOND NC2 C 463.000 {SD= .025} 1.365 ! ALLOW PEP POL ARO 151 ! 403.0->463.0, 1.305->1.365 guanidinium (KK) 152 BOND NC2 CT2 261.000 {SD= .034} 1.490 ! ALLOW ALI POL 153 ! arg, (DS) 154 BOND NC2 CT3 261.000 {SD= .034} 1.490 ! ALLOW ALI POL 155 ! methylguanidinium, adm jr., 3/26/92 156 BOND NC2 HC 455.000 {SD= .026} 1.000 ! ALLOW POL 157 ! 405.0->455.0 GUANIDINIUM (KK) 158 BOND NH1 C 370.000 {SD= .028} 1.345 ! ALLOW PEP POL ARO 159 ! Alanine Dipeptide ab initio calc's (LK) 160 BOND NH1 CT1 320.000 {SD= .030} 1.430 ! ALLOW ALI PEP POL ARO 161 ! NMA Gas & Liquid Phase IR Spectra (LK) 162 BOND NH1 CT2 320.000 {SD= .030} 1.430 ! ALLOW ALI PEP POL ARO 163 ! NMA Gas & Liquid Phase IR Spectra (LK) 164 BOND NH1 CT3 320.000 {SD= .030} 1.430 ! ALLOW ALI PEP POL ARO 165 ! NMA Gas & Liquid Phase IR Spectra (LK) 166 BOND NH1 H 440.000 {SD= .026} .997 ! ALLOW PEP POL ARO 167 ! Alanine Dipeptide ab initio calc's (LK) 168 BOND NH1 HC 405.000 {SD= .027} .980 ! ALLOW PEP POL ARO 169 ! (DS) 170 BOND NH2 CC 430.000 {SD= .026} 1.360 ! ALLOW PEP POL ARO 171 ! adm jr. 4/10/91, acetamide 172 BOND NH2 CT3 240.000 {SD= .035} 1.455 ! ALLOW POL 173 ! methylamine geom/freq, adm jr., 6/2/92 174 BOND NH2 H 480.000 {SD= .025} 1.000 ! ALLOW POL 175 ! adm jr. 8/13/90 acetamide geometry and vibrations 176 BOND NH2 HC 460.000 {SD= .025} 1.000 ! ALLOW POL 177 ! methylamine geom/freq, adm jr., 6/2/92 178 BOND NH3 CT1 200.000 {SD= .038} 1.480 ! ALLOW ALI POL 179 ! new stretch and bend; methylammonium (KK 03/10/92) 180 BOND NH3 CT2 200.000 {SD= .038} 1.480 ! ALLOW ALI POL 181 ! new stretch and bend; methylammonium (KK 03/10/92) 182 BOND NH3 CT3 200.000 {SD= .038} 1.480 ! ALLOW ALI POL 183 ! new stretch and bend; methylammonium (KK 03/10/92) 184 BOND NH3 HC 403.000 {SD= .027} 1.040 ! ALLOW POL 185 ! new stretch and bend; methylammonium (KK 03/10/92) 186 BOND NP CP1 320.000 {SD= .030} 1.485 ! ALLOW PRO 187 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 188 BOND NP CP3 320.000 {SD= .030} 1.502 ! ALLOW PRO 189 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 190 BOND NP HC 460.000 {SD= .025} 1.006 ! ALLOW PRO 191 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 192 BOND NPH CPA 377.200 {SD= .028} 1.376 ! ALLOW HEM 193 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 194 BOND NPH FE 270.200 {SD= .033} 1.958 ! ALLOW HEM 195 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 196 BOND NR1 CPH1 400.000 {SD= .027} 1.380 ! ALLOW ARO 197 ! his, ADM JR., 7/20/89 198 BOND NR1 CPH2 400.000 {SD= .027} 1.360 ! ALLOW ARO 199 ! his, ADM JR., 7/20/89 200 BOND NR1 H 466.000 {SD= .025} 1.000 ! ALLOW ARO 201 ! his, ADM JR., 7/20/89 202 BOND NR2 CPH1 400.000 {SD= .027} 1.380 ! ALLOW ARO 203 ! his, ADM JR., 7/20/89 204 BOND NR2 CPH2 400.000 {SD= .027} 1.320 ! ALLOW ARO 205 ! his, ADM JR., 7/20/89 206 BOND NR2 FE 65.000 {SD= .067} 2.200 ! ALLOW HEM 207 ! Heme (6-liganded): His ligand (KK 05/13/91) 208 BOND NR3 CPH1 380.000 {SD= .028} 1.370 ! ALLOW ARO 209 ! his, adm jr., 6/28/90 210 BOND NR3 CPH2 380.000 {SD= .028} 1.320 ! ALLOW ARO 211 ! his, adm jr., 6/27/90 212 BOND NR3 H 453.000 {SD= .026} 1.000 ! ALLOW ARO 213 ! his, adm jr., 6/27/90 214 BOND NY CA 270.000 {SD= .033} 1.370 ! ALLOW ARO 215 !adm jr., 12/30/91, for jwk 216 BOND NY CPT 270.000 {SD= .033} 1.375 ! ALLOW ARO 217 !adm jr., 12/30/91, for jwk 218 BOND NY H 465.000 {SD= .025} .976 ! ALLOW ARO 219 ! indole JWK 08/28/89 220 BOND O C 620.000 {SD= .022} 1.230 ! ALLOW PEP POL ARO 221 ! Peptide geometry, condensed phase (LK) 222 BOND O CC 650.000 {SD= .021} 1.230 ! ALLOW PEP POL ARO 223 ! adm jr. 4/10/91, acetamide 224 BOND OB CC 750.000 {SD= .020} 1.220 ! ALLOW PEP POL ARO 225 ! adm jr., 10/17/90, acetic acid vibrations and geom. 226 BOND OB CD 750.000 {SD= .020} 1.220 ! ALLOW PEP POL ARO 227 ! adm jr. 5/02/91, acetic acid pure solvent 228 BOND OC CA 525.000 {SD= .024} 1.260 ! ALLOW PEP POL ARO ION 229 ! adm jr. 8/27/91, phenoxide 230 BOND OC CC 525.000 {SD= .024} 1.260 ! ALLOW PEP POL ARO ION 231 ! adm jr. 7/23/91, acetic acid 232 BOND OC CT2 450.000 {SD= .026} 1.330 ! ALLOW ALC 233 ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 234 BOND OC CT3 450.000 {SD= .026} 1.330 ! ALLOW ALC 235 ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 236 BOND OH1 CA 334.300 {SD= .030} 1.411 ! ALLOW ARO ALC 237 ! MeOH, EMB 10/10/89, 238 BOND OH1 CD 230.000 {SD= .036} 1.400 ! ALLOW PEP POL ARO ALC 239 ! adm jr. 5/02/91, acetic acid pure solvent 240 BOND OH1 CT1 428.000 {SD= .026} 1.420 ! ALLOW ALI ALC ARO 241 ! methanol vib fit EMB 11/21/89 242 BOND OH1 CT2 428.000 {SD= .026} 1.420 ! ALLOW ALI ALC ARO 243 ! methanol vib fit EMB 11/21/89 244 BOND OH1 CT3 428.000 {SD= .026} 1.420 ! ALLOW ALI ALC ARO 245 ! methanol vib fit EMB 11/21/89 246 BOND OH1 H 545.000 {SD= .023} .960 ! ALLOW ALC ARO 247 ! EMB 11/21/89 methanol vib fit 248 BOND OM CM 1115.000 {SD= .016} 1.128 ! ALLOW HEM 249 ! Heme (6-liganded): CO ligand (KK 05/13/91) 250 BOND OM FE 250.000 {SD= .034} 1.800 ! ALLOW HEM 251 ! Heme (6-liganded): O2 ligand (KK 05/13/91) 252 BOND OM OM 600.000 {SD= .022} 1.230 ! ALLOW HEM 253 ! Heme (6-liganded): O2 ligand (KK 05/13/91) 254 BOND OS CD 150.000 {SD= .044} 1.334 ! ALLOW POL PEP 255 ! adm jr. 5/02/91, acetic acid pure solvent 256 BOND OS CT3 340.000 {SD= .030} 1.430 ! ALLOW POL PEP 257 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 258 BOND OT HT 450.000 {SD= .026} .957 ! ALLOW WAT 259 ! FROM TIPS3P GEOM 260 BOND S CT2 198.000 {SD= .039} 1.818 ! ALLOW ALI SUL ION 261 ! fitted to C-S s 9/26/92 (FL) 262 BOND S CT3 240.000 {SD= .035} 1.816 ! ALLOW ALI SUL ION 263 ! fitted to C-S s 9/26/92 (FL) 264 BOND S HS 275.000 {SD= .033} 1.325 ! ALLOW SUL ION 265 ! methanethiol pure solvent, adm jr., 6/22/92 266 BOND SM CT2 214.000 {SD= .037} 1.816 ! ALLOW SUL ION 267 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 268 BOND SM CT3 214.000 {SD= .037} 1.816 ! ALLOW SUL ION 269 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 270 BOND SM SM 173.000 {SD= .041} 2.029 ! ALLOW SUL ION 271 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 272 BOND SS CS 205.000 {SD= .038} 1.836 ! ALLOW SUL 273 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 274 275 ANGLE CA CA CA 40.00 {SD= .086} 120.0000 UB 35.000 2.416 ! ALLOW ARO 276 ! JES 8/25/89 277 ANGLE CP1 N C 60.00 {SD= .070} 117.0000 ! ALLOW PRO 278 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 279 ANGLE CP2 CP1 C 52.00 {SD= .075} 114.0000 ! ALLOW PRO 280 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 281 ANGLE CP2 CP1 CC 52.00 {SD= .075} 114.0000 ! ALLOW PRO 282 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 283 ANGLE CP2 CP1 CD 50.00 {SD= .077} 114.0000 ! ALLOW PRO PEP 284 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 285 ANGLE CP2 CP2 CP1 70.00 {SD= .065} 109.0000 ! ALLOW PRO 286 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 287 ANGLE CP3 CP2 CP2 70.00 {SD= .065} 109.0000 ! ALLOW PRO 288 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 289 ANGLE CP3 N C 60.00 {SD= .070} 117.0000 ! ALLOW PRO 290 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 291 ANGLE CP3 N CP1 100.00 {SD= .054} 115.0000 ! ALLOW PRO 292 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 293 ANGLE CP3 NP CP1 100.00 {SD= .054} 111.0000 ! ALLOW PRO 294 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 295 ANGLE CPA CPB C 70.00 {SD= .065} 126.7400 ! ALLOW HEM 296 ! Heme (6-liganded): substituents (KK 05/13/91) 297 ANGLE CPA CPM CPA 94.20 {SD= .056} 125.1200 ! ALLOW HEM 298 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 299 ANGLE CPA NPH CPA 139.30 {SD= .046} 103.9000 ! ALLOW HEM 300 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 301 ANGLE CPB C C 70.00 {SD= .065} 121.5000 ! ALLOW HEM 302 ! Heme (6-liganded): substituents (KK 05/13/91) 303 ANGLE CPB CPB C 70.00 {SD= .065} 126.7500 ! ALLOW HEM 304 ! Heme (6-liganded): substituents (KK 05/13/91) 305 ANGLE CPB CPB CPA 30.80 {SD= .098} 106.5100 ! ALLOW HEM 306 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 307 ANGLE CPH2 NR1 CPH1 130.00 {SD= .048} 107.5000 ! ALLOW ARO 308 ! his, adm jr., 6/27/90 309 ANGLE CPH2 NR2 CPH1 130.00 {SD= .048} 104.0000 ! ALLOW ARO 310 ! his, adm jr., 6/27/90 311 ANGLE CPH2 NR3 CPH1 145.00 {SD= .045} 108.0000 ! ALLOW ARO 312 ! his, ADM JR., 7/20/89 313 ANGLE CPM CPA CPB 61.60 {SD= .069} 124.0700 ! ALLOW HEM 314 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 315 ANGLE CPT CA CA 60.00 {SD= .070} 118.0000 ! ALLOW ARO 316 !adm jr., 12/30/91, for jwk 317 ANGLE CPT CPT CA 60.00 {SD= .070} 122.0000 ! ALLOW ARO 318 !adm jr., 12/30/91, for jwk 319 ANGLE CPT CY CA 120.00 {SD= .050} 107.4000 UB 25.000 2.261 ! ALLOW ARO 320 !adm jr., 12/30/91, for jwk 321 ANGLE CPT NY CA 110.00 {SD= .052} 108.0000 ! ALLOW ARO 322 !adm jr., 12/30/91, for jwk 323 ANGLE CT1 CT1 C 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 324 ! Alanine Dipeptide ab initio calc's (LK) 325 ANGLE CT1 CT1 CC 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 326 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 327 ANGLE CT1 CT1 CT1 53.35 {SD= .074} 111.0000 UB 8.000 2.561 ! ALLOW ALI 328 ! alkane update, adm jr., 3/2/92 329 ANGLE CT1 CT2 CA 51.80 {SD= .076} 107.5000 ! ALLOW ALI ARO 330 ! PARALLH19 (JES) 331 ANGLE CT1 CT2 CC 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 332 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 333 ANGLE CT1 CT2 CD 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 334 ! adm jr. 5/02/91, acetic acid pure solvent 335 ANGLE CT1 CT2 CPH1 58.35 {SD= .071} 113.0000 ! ALLOW ARO 336 ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted 337 ANGLE CT1 CT2 CT1 58.35 {SD= .071} 113.5000 UB 11.160 2.561 ! ALLOW ALI 338 ! alkane frequencies (MJF), alkane geometries (SF) 339 ANGLE CT1 NH1 C 50.00 {SD= .077} 120.0000 ! ALLOW ALI PEP POL ARO 340 ! NMA Vib Modes (LK) 341 ANGLE CT2 CA CA 45.80 {SD= .080} 122.3000 ! ALLOW ALI ARO 342 ! PARALLH19 (JES) 343 ANGLE CT2 CPB CPA 65.00 {SD= .067} 126.7400 ! ALLOW HEM 344 ! Heme (6-liganded): substituents (KK 05/13/91) 345 ANGLE CT2 CPB CPB 65.00 {SD= .067} 126.7500 ! ALLOW HEM 346 ! Heme (6-liganded): substituents (KK 05/13/91) 347 ANGLE CT2 CPH1 CPH1 45.80 {SD= .080} 130.0000 ! ALLOW ARO 348 ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS 349 ANGLE CT2 CT1 C 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 350 ! Alanine Dipeptide ab initio calc's (LK) 351 ANGLE CT2 CT1 CC 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 352 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 353 ANGLE CT2 CT1 CD 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 354 ! adm jr. 5/02/91, acetic acid pure solvent 355 ANGLE CT2 CT1 CT1 53.35 {SD= .074} 111.0000 UB 8.000 2.561 ! ALLOW ALI 356 ! alkane update, adm jr., 3/2/92 357 ANGLE CT2 CT2 CC 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 358 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 359 ANGLE CT2 CT2 CD 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 360 ! adm jr. 5/02/91, acetic acid pure solvent 361 ANGLE CT2 CT2 CPB 70.00 {SD= .065} 113.0000 ! ALLOW HEM 362 ! Heme (6-liganded): substituents (KK 05/13/91) 363 ANGLE CT2 CT2 CT1 58.35 {SD= .071} 113.5000 UB 11.160 2.561 ! ALLOW ALI 364 ! alkane frequencies (MJF), alkane geometries (SF) 365 ANGLE CT2 CT2 CT2 58.35 {SD= .071} 113.6000 UB 11.160 2.561 ! ALLOW ALI 366 ! alkane update, adm jr., 3/2/92 367 ANGLE CT2 CT3 CT1 58.35 {SD= .071} 113.5000 UB 11.160 2.561 ! ALLOW ALI 368 ! alkane frequencies (MJF), alkane geometries (SF) 369 ANGLE CT2 CY CA 45.80 {SD= .080} 129.4000 ! ALLOW ARO 370 !adm jr., 5/08/91, indole CCDB structure search 371 ANGLE CT2 CY CPT 45.80 {SD= .080} 124.0000 ! ALLOW ARO 372 !adm jr., 5/08/91, indole CCDB structure search 373 ANGLE CT2 NC2 C 62.30 {SD= .069} 120.0000 ! ALLOW ALI POL PEP ARO 374 ! 107.5->120.0 to make planar Arg (KK) 375 ANGLE CT2 NH1 C 50.00 {SD= .077} 120.0000 ! ALLOW ALI PEP POL ARO 376 ! NMA Vib Modes (LK) 377 ANGLE CT2 OS CD 40.00 {SD= .086} 109.6000 UB 30.000 2.265 ! ALLOW POL PEP 378 ! adm jr. 5/02/91, acetic acid pure solvent 379 ANGLE CT3 CA CA 45.80 {SD= .080} 122.3000 ! ALLOW ALI ARO 380 ! toluene, adm jr., 3/7/92 381 ANGLE CT3 CPB CPA 65.00 {SD= .067} 126.7400 ! ALLOW HEM 382 ! Heme (6-liganded): substituents (KK 05/13/91) 383 ANGLE CT3 CPB CPB 65.00 {SD= .067} 126.7500 ! ALLOW HEM 384 ! Heme (6-liganded): substituents (KK 05/13/91) 385 ANGLE CT3 CPH1 CPH1 45.80 {SD= .080} 130.0000 ! ALLOW ARO 386 ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS 387 ANGLE CT3 CT1 C 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 388 ! Alanine Dipeptide ab initio calc's (LK) 389 ANGLE CT3 CT1 CC 52.00 {SD= .075} 108.0000 ! ALLOW ALI PEP POL ARO 390 ! adm jr. 4/09/92, for ALA cter 391 ANGLE CT3 CT1 CT1 53.35 {SD= .074} 108.5000 UB 8.000 2.561 ! ALLOW ALI 392 ! alkane update, adm jr., 3/2/92 393 ANGLE CT3 CT1 CT2 53.35 {SD= .074} 114.0000 UB 8.000 2.561 ! ALLOW ALI 394 ! alkane update, adm jr., 3/2/92 395 ANGLE CT3 CT1 CT3 53.35 {SD= .074} 114.0000 UB 8.000 2.561 ! ALLOW ALI 396 ! alkane update, adm jr., 3/2/92 397 ANGLE CT3 CT2 CA 51.80 {SD= .076} 107.5000 ! ALLOW ALI ARO 398 ! ethylbenzene, adm jr., 3/7/92 399 ANGLE CT3 CT2 CPH1 58.35 {SD= .071} 113.0000 ! ALLOW ARO 400 ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted 401 ANGLE CT3 CT2 CT1 58.35 {SD= .071} 113.5000 UB 11.160 2.561 ! ALLOW ALI 402 ! alkane frequencies (MJF), alkane geometries (SF) 403 ANGLE CT3 CT2 CT2 58.00 {SD= .071} 115.0000 UB 8.000 2.561 ! ALLOW ALI 404 ! alkane update, adm jr., 3/2/92 405 ANGLE CT3 CT2 CT3 53.35 {SD= .074} 114.0000 UB 8.000 2.561 ! ALLOW ALI 406 ! alkane update, adm jr., 3/2/92 407 ANGLE CT3 NC2 C 62.30 {SD= .069} 120.0000 ! ALLOW ALI POL PEP ARO 408 ! methylguanidinium, adm jr., 3/26/92 409 ANGLE CT3 NH1 C 50.00 {SD= .077} 120.0000 ! ALLOW ALI PEP POL ARO 410 ! NMA Vib Modes (LK) 411 ANGLE CT3 OS CD 40.00 {SD= .086} 109.6000 UB 30.000 2.265 ! ALLOW POL PEP 412 ! adm jr. 5/02/91, acetic acid pure solvent 413 ANGLE CT3 S CT2 34.00 {SD= .093} 95.0000 ! ALLOW ALI SUL ION 414 ! expt. MeEtS, 3/26/92 (FL) 415 ANGLE CY CPT CA 160.00 {SD= .043} 130.6000 ! ALLOW ARO 416 !adm jr., 12/30/91, for jwk 417 ANGLE CY CPT CPT 110.00 {SD= .052} 107.4000 ! ALLOW ARO 418 !adm jr., 12/30/91, for jwk 419 ANGLE CY CT2 CT1 58.35 {SD= .071} 114.0000 ! ALLOW ARO 420 ! from TRP crystal, JWK 421 ANGLE CY CT2 CT3 58.35 {SD= .071} 114.0000 ! ALLOW ARO 422 ! from TRP crystal, JWK 423 ANGLE FE NPH CPA 96.15 {SD= .055} 128.0500 ! ALLOW HEM 424 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 425 ANGLE FE NR2 CPH1 30.00 {SD= .099} 133.0000 ! ALLOW HEM 426 ! Heme (6-liganded): ligand links (KK 05/13/91) 427 ANGLE FE NR2 CPH2 30.00 {SD= .099} 123.0000 ! ALLOW HEM 428 ! Heme (6-liganded): ligand links (KK 05/13/91) 429 ANGLE H NH1 C 34.00 {SD= .093} 123.0000 ! ALLOW PEP POL ARO 430 ! NMA Vib Modes (LK) 431 ANGLE H NH1 CT1 35.00 {SD= .092} 117.0000 ! ALLOW PEP POL ARO ALI 432 ! NMA Vibrational Modes (LK) 433 ANGLE H NH1 CT2 35.00 {SD= .092} 117.0000 ! ALLOW PEP POL ARO ALI 434 ! NMA Vibrational Modes (LK) 435 ANGLE H NH1 CT3 35.00 {SD= .092} 117.0000 ! ALLOW PEP POL ARO ALI 436 ! NMA Vibrational Modes (LK) 437 ANGLE H NH2 CC 50.00 {SD= .077} 120.0000 ! ALLOW POL PEP ARO 438 ! his, adm jr. 8/13/90 acetamide geometry and vibrations 439 ANGLE H NH2 H 23.00 {SD= .113} 120.0000 ! ALLOW POL 440 ! adm jr. 8/13/90 acetamide geometry and vibrations 441 ANGLE H NR1 CPH1 30.00 {SD= .099} 125.5000 UB 20.000 2.150 ! ALLOW ARO 442 ! his, adm jr., 6/27/90 443 ANGLE H NR1 CPH2 30.00 {SD= .099} 127.0000 UB 20.000 2.140 ! ALLOW ARO 444 ! his, adm jr., 6/27/90 445 ANGLE H NR3 CPH1 25.00 {SD= .109} 126.0000 UB 15.000 2.130 ! ALLOW ARO 446 ! his, adm jr., 6/27/90 447 ANGLE H NR3 CPH2 25.00 {SD= .109} 126.0000 UB 15.000 2.090 ! ALLOW ARO 448 ! his, adm jr., 6/27/90 449 ANGLE H NY CA 28.00 {SD= .103} 126.0000 ! ALLOW ARO 450 !adm jr., 12/30/91, for jwk 451 ANGLE H NY CPT 28.00 {SD= .103} 126.0000 ! ALLOW ARO 452 !adm jr., 12/30/91, for jwk 453 ANGLE H OH1 CA 65.00 {SD= .067} 108.0000 ! ALLOW ALC ARO 454 ! JES 8/25/89 phenol 455 ANGLE H OH1 CD 55.00 {SD= .073} 115.0000 ! ALLOW ALC ARO PEP POL 456 ! adm jr. 5/02/91, acetic acid pure solvent 457 ANGLE H OH1 CT1 57.50 {SD= .072} 106.0000 ! ALLOW ALC ARO ALI 458 ! methanol vib fit EMB 11/21/89 459 ANGLE H OH1 CT2 57.50 {SD= .072} 106.0000 ! ALLOW ALC ARO ALI 460 ! methanol vib fit EMB 11/21/89 461 ANGLE H OH1 CT3 57.50 {SD= .072} 106.0000 ! ALLOW ALC ARO ALI 462 ! methanol vib fit EMB 11/21/89 463 ANGLE HA C C 50.00 {SD= .077} 120.5000 ! ALLOW PEP POL ARO 464 ! Heme vinyl substituent (KK from propene (JCS)) 465 ANGLE HA C CPB 50.00 {SD= .077} 120.0000 ! ALLOW HEM 466 ! Heme (6-liganded): substituents (KK 05/13/91) 467 ANGLE HA C HA 50.00 {SD= .077} 118.0000 ! ALLOW PEP POL ARO 468 ! Heme vinyl substituent (KK from propene (JCS)) 469 ANGLE HA CA CA 29.00 {SD= .101} 120.0000 UB 25.000 2.152 ! ALLOW ARO 470 ! trp, adm jr., 10/02/89 471 ANGLE HA CA CPT 41.00 {SD= .085} 122.0000 ! ALLOW ARO 472 !adm jr., 5/08/91, indole CCDB structure search 473 ANGLE HA CA CY 32.00 {SD= .096} 125.0000 UB 25.000 2.173 ! ALLOW ARO 474 ! JWK 05/14/91 new theta0 and r0UB from indole 475 ANGLE HA CP2 CP1 33.43 {SD= .094} 110.1000 UB 22.530 2.179 ! ALLOW ALI PRO 476 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 477 ANGLE HA CP2 CP2 26.50 {SD= .106} 110.1000 UB 22.530 2.179 ! ALLOW ALI PRO 478 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 479 ANGLE HA CP2 CP3 26.50 {SD= .106} 110.1000 UB 22.530 2.179 ! ALLOW ALI PRO 480 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 481 ANGLE HA CP2 HA 35.50 {SD= .091} 109.0000 UB 5.400 1.802 ! ALLOW ALI PRO 482 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 483 ANGLE HA CP3 CP2 26.50 {SD= .106} 110.1000 UB 22.530 2.179 ! ALLOW ALI PRO 484 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 485 ANGLE HA CP3 HA 35.50 {SD= .091} 109.0000 UB 5.400 1.802 ! ALLOW ALI PRO 486 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 487 ANGLE HA CPM CPA 12.70 {SD= .153} 117.4400 ! ALLOW HEM 488 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 489 ANGLE HA CPM FE .00 {SD=999999.000} 180.0000 ! ALLOW HEM 490 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 491 ANGLE HA CS CT3 34.60 {SD= .093} 110.1000 UB 22.530 2.179 ! ALLOW SUL 492 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 493 ANGLE HA CS HA 35.50 {SD= .091} 108.4000 UB 14.000 1.775 ! ALLOW SUL 494 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 495 ANGLE HA CT1 C 33.00 {SD= .095} 109.5000 UB 30.000 2.163 ! ALLOW ALI PEP POL ARO 496 ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 497 ANGLE HA CT1 CD 33.00 {SD= .095} 109.5000 UB 30.000 2.163 ! ALLOW ALI PEP POL ARO 498 ! adm jr. 5/02/91, acetic acid pure solvent 499 ANGLE HA CT1 CT1 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! ALLOW ALI 500 ! alkane update, adm jr., 3/2/92 501 ANGLE HA CT1 CT2 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! ALLOW ALI 502 ! alkane update, adm jr., 3/2/92 503 ANGLE HA CT1 CT3 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! ALLOW ALI 504 ! alkane update, adm jr., 3/2/92 505 ANGLE HA CT1 HA 35.50 {SD= .091} 109.0000 UB 5.400 1.802 !for model cpd, untested 506 ANGLE HA CT2 C 33.00 {SD= .095} 109.5000 UB 30.000 2.163 ! ALLOW ALI PEP POL ARO 507 ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 508 ANGLE HA CT2 CA 49.30 {SD= .077} 107.5000 ! ALLOW ALI ARO 509 ! PARALLH19 (JES) 510 ANGLE HA CT2 CC 33.00 {SD= .095} 109.5000 UB 30.000 2.163 ! ALLOW ALI PEP POL ARO 511 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 512 ANGLE HA CT2 CD 33.00 {SD= .095} 109.5000 UB 30.000 2.163 ! ALLOW ALI PEP POL ARO 513 ! adm jr. 5/02/91, acetic acid pure solvent 514 ANGLE HA CT2 CPB 50.00 {SD= .077} 109.5000 ! ALLOW HEM 515 ! Heme (6-liganded): substituents (KK 05/13/91) 516 ANGLE HA CT2 CPH1 33.43 {SD= .094} 109.5000 ! ALLOW ARO 517 ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED 518 ANGLE HA CT2 CT1 33.43 {SD= .094} 110.1000 UB 22.530 2.179 ! ALLOW ALI 519 ! alkane frequencies (MJF), alkane geometries (SF) 520 ANGLE HA CT2 CT2 26.50 {SD= .106} 110.1000 UB 22.530 2.179 ! ALLOW ALI 521 ! alkane update, adm jr., 3/2/92 522 ANGLE HA CT2 CT3 34.60 {SD= .093} 110.1000 UB 22.530 2.179 ! ALLOW ALI 523 ! alkane update, adm jr., 3/2/92 524 ANGLE HA CT2 CY 33.43 {SD= .094} 109.5000 ! ALLOW ARO 525 ! ADM JR., 10/02/89, from CT2CT2HA (U-B OMITTED), FOR JOANNA 526 ANGLE HA CT2 HA 35.50 {SD= .091} 109.0000 UB 5.400 1.802 ! ALLOW ALI 527 ! alkane update, adm jr., 3/2/92 528 ANGLE HA CT3 C 33.00 {SD= .095} 109.5000 UB 30.000 2.163 ! ALLOW ALI PEP POL ARO 529 ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 530 ANGLE HA CT3 CA 49.30 {SD= .077} 107.5000 ! ALLOW ALI ARO 531 ! toluene, adm jr. 3/7/92 532 ANGLE HA CT3 CC 33.00 {SD= .095} 109.5000 UB 30.000 2.163 ! ALLOW ALI PEP POL ARO 533 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 534 ANGLE HA CT3 CD 33.00 {SD= .095} 109.5000 UB 30.000 2.163 ! ALLOW ALI PEP POL ARO 535 ! adm jr. 5/02/91, acetic acid pure solvent 536 ANGLE HA CT3 CPB 50.00 {SD= .077} 109.5000 ! ALLOW HEM 537 ! Heme (6-liganded): substituents (KK 05/13/91) 538 ANGLE HA CT3 CPH1 33.43 {SD= .094} 109.5000 ! ALLOW ARO 539 ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED 540 ANGLE HA CT3 CS 34.60 {SD= .093} 110.1000 UB 22.530 2.179 ! ALLOW SUL 541 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 542 ANGLE HA CT3 CT1 33.43 {SD= .094} 110.1000 UB 22.530 2.179 ! ALLOW ALI 543 ! alkane frequencies (MJF), alkane geometries (SF) 544 ANGLE HA CT3 CT2 34.60 {SD= .093} 110.1000 UB 22.530 2.179 ! ALLOW ALI 545 ! alkane update, adm jr., 3/2/92 546 ANGLE HA CT3 CT3 37.50 {SD= .089} 110.1000 UB 22.530 2.179 ! ALLOW ALI 547 ! alkane update, adm jr., 3/2/92 548 ANGLE HA CT3 HA 35.50 {SD= .091} 108.4000 UB 5.400 1.802 ! ALLOW ALI 549 ! alkane update, adm jr., 3/2/92 550 ANGLE HA CY CA 20.00 {SD= .122} 126.4000 UB 25.000 2.186 ! ALLOW ARO 551 ! JWK 05/14/91 new theta0 and r0UB from indole 552 ANGLE HA CY CPT 32.00 {SD= .096} 126.4000 UB 25.000 2.255 ! ALLOW ARO 553 ! JWK 05/14/91 new theta0 and r0UB from indole 554 ANGLE HB CP1 C 50.00 {SD= .077} 112.0000 ! ALLOW PEP PRO 555 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 556 ANGLE HB CP1 CC 50.00 {SD= .077} 112.0000 ! ALLOW PEP PRO 557 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 558 ANGLE HB CP1 CD 50.00 {SD= .077} 112.0000 ! ALLOW PEP POL PRO 559 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 560 ANGLE HB CP1 CP2 35.00 {SD= .092} 118.0000 ! ALLOW PEP PRO 561 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 562 ANGLE HB CT1 C 50.00 {SD= .077} 109.5000 ! ALLOW PEP 563 ! Alanine Dipeptide ab initio calc's (LK) 564 ANGLE HB CT1 CC 50.00 {SD= .077} 109.5000 ! ALLOW PEP POL 565 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 566 ANGLE HB CT1 CD 50.00 {SD= .077} 109.5000 ! ALLOW PEP POL 567 ! adm jr. 5/02/91, acetic acid pure solvent 568 ANGLE HB CT1 CT1 35.00 {SD= .092} 111.0000 ! ALLOW PEP 569 ! Alanine Dipeptide ab initio calc's (LK) 570 ANGLE HB CT1 CT2 35.00 {SD= .092} 111.0000 ! ALLOW PEP 571 ! Alanine Dipeptide ab initio calc's (LK) 572 ANGLE HB CT1 CT3 35.00 {SD= .092} 111.0000 ! ALLOW PEP 573 ! Alanine Dipeptide ab initio calc's (LK) 574 ANGLE HB CT2 C 50.00 {SD= .077} 109.5000 ! ALLOW PEP 575 ! Alanine Dipeptide ab initio calc's (LK) 576 ANGLE HB CT2 CC 50.00 {SD= .077} 109.5000 ! ALLOW PEP POL 577 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 578 ANGLE HB CT2 CD 50.00 {SD= .077} 109.5000 ! ALLOW PEP POL 579 ! adm jr. 5/02/91, acetic acid pure solvent 580 ANGLE HB CT2 HB 36.00 {SD= .091} 115.0000 ! ALLOW PEP 581 ! Alanine Dipeptide ab initio calc's (LK) 582 ANGLE HB CT3 C 50.00 {SD= .077} 109.5000 ! ALLOW PEP 583 ! Alanine Dipeptide ab initio calc's (LK) 584 ANGLE HC NC2 C 49.00 {SD= .078} 120.0000 ! ALLOW POL PEP ARO 585 ! 35.3->49.0 GUANIDINIUM (KK) 586 ANGLE HC NC2 CT2 40.40 {SD= .086} 120.0000 ! ALLOW POL ALI 587 ! 107.5->120.0 to make planar Arg (KK) 588 ANGLE HC NC2 CT3 40.40 {SD= .086} 120.0000 ! ALLOW POL ALI 589 ! methylguanidinium, adm jr., 3/26/92 590 ANGLE HC NC2 HC 25.00 {SD= .109} 120.0000 ! ALLOW POL 591 ! 40.0->25.0 GUANIDINIUM (KK) 592 ANGLE HC NH2 CT3 50.00 {SD= .077} 111.0000 ! ALLOW POL 593 ! methylamine geom/freq, adm jr., 6/2/92 594 ANGLE HC NH2 HC 39.00 {SD= .087} 106.5000 ! ALLOW POL 595 ! 40.0->25.0 GUANIDINIUM (KK) 596 ANGLE HC NH3 CT1 30.00 {SD= .099} 109.5000 UB 20.000 2.074 ! ALLOW POL ALI 597 ! new stretch and bend; methylammonium (KK 03/10/92) 598 ANGLE HC NH3 CT2 30.00 {SD= .099} 109.5000 UB 20.000 2.074 ! ALLOW POL ALI 599 ! new stretch and bend; methylammonium (KK 03/10/92) 600 ANGLE HC NH3 CT3 30.00 {SD= .099} 109.5000 UB 20.000 2.074 ! ALLOW POL ALI 601 ! new stretch and bend; methylammonium (KK 03/10/92) 602 ANGLE HC NH3 HC 44.00 {SD= .082} 109.5000 ! ALLOW POL 603 ! new stretch and bend; methylammonium (KK 03/10/92) 604 ANGLE HC NP CP1 33.00 {SD= .095} 109.5000 UB 4.000 2.056 ! ALLOW POL ALI PRO 605 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 606 ANGLE HC NP CP3 33.00 {SD= .095} 109.5000 UB 4.000 2.056 ! ALLOW POL ALI PRO 607 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 608 ANGLE HC NP HC 51.00 {SD= .076} 107.5000 ! ALLOW PRO 609 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 610 ANGLE HP CA CA 30.00 {SD= .099} 120.0000 UB 22.000 2.152 ! ALLOW ARO 611 ! JES 8/25/89 benzene 612 ANGLE HP CA CPT 30.00 {SD= .099} 122.0000 UB 22.000 2.146 ! ALLOW ARO 613 !adm jr., 12/30/91, for jwk 614 ANGLE HP CA CY 32.00 {SD= .096} 125.0000 UB 25.000 2.173 ! ALLOW ARO 615 ! JWK 05/14/91 new theta0 and r0UB from indole 616 ANGLE HP CY CA 32.00 {SD= .096} 126.4000 UB 25.000 2.186 ! ALLOW ARO 617 !adm jr., 12/30/91, for jwk 618 ANGLE HP CY CPT 32.00 {SD= .096} 126.4000 UB 25.000 2.255 ! ALLOW ARO 619 ! JWK 05/14/91 new theta0 and r0UB from indole 620 ANGLE HR1 CPH1 CPH1 22.00 {SD= .116} 130.0000 UB 15.000 2.215 ! ALLOW ARO 621 ! adm jr., 6/27/90, his 622 ANGLE HR3 CPH1 CPH1 25.00 {SD= .109} 130.0000 UB 20.000 2.200 ! ALLOW ARO 623 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 624 ANGLE HS S CT2 38.80 {SD= .087} 95.0000 ! ALLOW SUL ION ALI 625 ! methanethiol pure solvent, adm jr., 6/22/92 626 ANGLE HS S CT3 43.00 {SD= .083} 95.0000 ! ALLOW SUL ION ALI 627 ! methanethiol pure solvent, adm jr., 6/22/92 628 ANGLE HT OT HT 55.00 {SD= .073} 104.5200 ! ALLOW WAT 629 ! TIP3P GEOMETRY, ADM JR. 630 ANGLE N C CP1 20.00 {SD= .122} 112.5000 ! ALLOW PRO 631 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 632 ANGLE N C CT1 20.00 {SD= .122} 112.5000 ! ALLOW ALI PEP POL ARO PRO 633 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 634 ANGLE N C CT2 20.00 {SD= .122} 112.5000 ! ALLOW ALI PEP POL ARO PRO 635 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 636 ANGLE N C CT3 20.00 {SD= .122} 112.5000 ! ALLOW ALI PEP POL ARO PRO 637 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 638 ANGLE N CP1 C 50.00 {SD= .077} 104.0000 ! ALLOW PRO 639 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 640 ANGLE N CP1 CC 50.00 {SD= .077} 104.0000 ! ALLOW PRO 641 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 642 ANGLE N CP1 CD 50.00 {SD= .077} 104.0000 ! ALLOW PRO PEP 643 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 644 ANGLE N CP1 CP2 70.00 {SD= .065} 111.0000 ! ALLOW PRO 645 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 646 ANGLE N CP1 HB 48.00 {SD= .079} 112.0000 ! ALLOW PEP PRO 647 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 648 ANGLE N CP3 CP2 70.00 {SD= .065} 111.0000 ! ALLOW PRO 649 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 650 ANGLE N CP3 HA 48.00 {SD= .079} 108.0000 ! ALLOW PEP PRO 651 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 652 ANGLE NC2 C NC2 52.00 {SD= .075} 120.0000 UB 90.000 2.364 ! ALLOW POL PEP ARO 653 ! changed from 60.0/120.3 for guanidinium (KK) 654 ANGLE NC2 CT2 CT2 67.70 {SD= .066} 107.5000 ! ALLOW ALI POL 655 ! arg, (DS) 656 ANGLE NC2 CT2 HA 51.50 {SD= .076} 107.5000 ! ALLOW ALI POL 657 ! arg, (DS) 658 ANGLE NC2 CT3 HA 51.50 {SD= .076} 107.5000 ! ALLOW ALI POL 659 ! methylguanidinium, adm jr., 3/26/92 660 ANGLE NH1 C CP1 80.00 {SD= .061} 116.5000 ! ALLOW PEP PRO 661 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 662 ANGLE NH1 C CT1 80.00 {SD= .061} 116.5000 ! ALLOW ALI PEP POL ARO 663 ! NMA Vib Modes (LK) 664 ANGLE NH1 C CT2 80.00 {SD= .061} 116.5000 ! ALLOW ALI PEP POL ARO 665 ! NMA Vib Modes (LK) 666 ANGLE NH1 C CT3 80.00 {SD= .061} 116.5000 ! ALLOW ALI PEP POL ARO 667 ! NMA Vib Modes (LK) 668 ANGLE NH1 CT1 C 50.00 {SD= .077} 107.0000 ! ALLOW PEP POL ARO ALI 669 ! Alanine Dipeptide ab initio calc's (LK) 670 ANGLE NH1 CT1 CC 50.00 {SD= .077} 107.0000 ! ALLOW PEP POL ARO ALI 671 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 672 ANGLE NH1 CT1 CD 50.00 {SD= .077} 107.0000 ! ALLOW PEP POL ARO ALI 673 ! adm jr. 5/02/91, acetic acid pure solvent 674 ANGLE NH1 CT1 CT1 70.00 {SD= .065} 113.5000 ! ALLOW ALI PEP POL ARO 675 ! Alanine Dipeptide ab initio calc's (LK) 676 ANGLE NH1 CT1 CT2 70.00 {SD= .065} 113.5000 ! ALLOW ALI PEP POL ARO 677 ! Alanine Dipeptide ab initio calc's (LK) 678 ANGLE NH1 CT1 CT3 70.00 {SD= .065} 113.5000 ! ALLOW ALI PEP POL ARO 679 ! Alanine Dipeptide ab initio calc's (LK) 680 ANGLE NH1 CT1 HB 48.00 {SD= .079} 108.0000 ! ALLOW PEP 681 ! Alanine Dipeptide ab initio calc's (LK) 682 ANGLE NH1 CT2 C 50.00 {SD= .077} 107.0000 ! ALLOW PEP POL ARO ALI 683 ! Alanine Dipeptide ab initio calc's (LK) 684 ANGLE NH1 CT2 CC 50.00 {SD= .077} 107.0000 ! ALLOW PEP POL ARO ALI 685 ! adm jr. 5/20/92, for asn,asp,gln,glu and cters 686 ANGLE NH1 CT2 CD 50.00 {SD= .077} 107.0000 ! ALLOW PEP POL ARO ALI 687 ! adm jr. 5/02/91, acetic acid pure solvent 688 ANGLE NH1 CT2 HB 48.00 {SD= .079} 108.0000 ! ALLOW PEP 689 ! Alanine Dipeptide ab initio calc's (LK) 690 ANGLE NH1 CT3 HA 51.50 {SD= .076} 109.5000 ! ALLOW ALI PEP POL ARO 691 ! NMA crystal (JCS) 692 ANGLE NH2 CC CP1 80.00 {SD= .061} 113.5000 ! ALLOW ALI PEP POL ARO PRO 693 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 694 ANGLE NH2 CC CT1 50.00 {SD= .077} 116.5000 UB 50.000 2.450 ! ALLOW ALI PEP POL ARO 695 ! adm jr. 8/13/90 acetamide geometry and vibrations 696 ANGLE NH2 CC CT2 50.00 {SD= .077} 116.5000 UB 50.000 2.450 ! ALLOW ALI PEP POL ARO 697 ! adm jr. 8/13/90 acetamide geometry and vibrations 698 ANGLE NH2 CC CT3 50.00 {SD= .077} 116.5000 UB 50.000 2.450 ! ALLOW ALI PEP POL ARO 699 ! adm jr. 8/13/90 acetamide geometry and vibrations 700 ANGLE NH2 CC HA 44.00 {SD= .082} 111.0000 UB 50.000 1.980 ! ALLOW POL 701 ! adm jr., 5/13/91, formamide geometry and vibrations 702 ANGLE NH2 CT3 HA 38.00 {SD= .088} 109.5000 UB 50.000 2.140 ! ALLOW POL 703 ! methylamine geom/freq, adm jr., 6/2/92 704 ANGLE NH3 CT1 C 43.70 {SD= .082} 110.0000 ! ALLOW PEP POL ARO ALI 705 ! new aliphatics, adm jr., 2/3/92 706 ANGLE NH3 CT1 CC 43.70 {SD= .082} 110.0000 ! ALLOW PEP POL ARO ALI 707 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 708 ANGLE NH3 CT1 CT1 67.70 {SD= .066} 110.0000 ! ALLOW ALI POL 709 ! new aliphatics, adm jr., 2/3/92 710 ANGLE NH3 CT1 CT2 67.70 {SD= .066} 110.0000 ! ALLOW ALI POL 711 ! new aliphatics, adm jr., 2/3/92 712 ANGLE NH3 CT1 CT3 67.70 {SD= .066} 110.0000 ! ALLOW ALI POL 713 ! new aliphatics, adm jr., 2/3/92 714 ANGLE NH3 CT1 HB 51.50 {SD= .076} 107.5000 ! ALLOW ALI POL PEP 715 ! new aliphatics, adm jr., 2/3/92 716 ANGLE NH3 CT2 C 43.70 {SD= .082} 110.0000 ! ALLOW PEP POL ARO ALI 717 ! alanine (JCS) 718 ANGLE NH3 CT2 CC 43.70 {SD= .082} 110.0000 ! ALLOW PEP POL ARO ALI 719 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 720 ANGLE NH3 CT2 CD 43.70 {SD= .082} 110.0000 ! ALLOW PEP POL ARO ALI 721 ! adm jr. 5/02/91, acetic acid pure solvent 722 ANGLE NH3 CT2 CT2 67.70 {SD= .066} 110.0000 ! ALLOW ALI POL 723 ! alanine (JCS) 724 ANGLE NH3 CT2 HA 45.00 {SD= .081} 107.5000 UB 35.000 2.101 ! ALLOW ALI POL 725 ! new stretch and bend; methylammonium (KK 03/10/92) 726 ANGLE NH3 CT2 HB 51.50 {SD= .076} 107.5000 ! ALLOW ALI POL PEP 727 ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK) 728 ANGLE NH3 CT3 HA 45.00 {SD= .081} 107.5000 UB 35.000 2.101 ! ALLOW ALI POL 729 ! new stretch and bend; methylammonium (KK 03/10/92) 730 ANGLE NP CP1 C 50.00 {SD= .077} 106.0000 ! ALLOW PRO 731 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 732 ANGLE NP CP1 CC 50.00 {SD= .077} 106.0000 ! ALLOW PRO 733 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 734 ANGLE NP CP1 CD 50.00 {SD= .077} 106.0000 ! ALLOW PRO PEP 735 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 736 ANGLE NP CP1 CP2 70.00 {SD= .065} 108.5000 ! ALLOW PRO 737 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 738 ANGLE NP CP1 HB 51.50 {SD= .076} 107.5000 ! ALLOW ALI POL PEP PRO 739 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 740 ANGLE NP CP3 CP2 70.00 {SD= .065} 108.5000 ! ALLOW PRO 741 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 742 ANGLE NP CP3 HA 51.50 {SD= .076} 109.1500 ! ALLOW PEP PRO 743 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 744 ANGLE NPH CPA CPB 122.00 {SD= .049} 111.5400 ! ALLOW HEM 745 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 746 ANGLE NPH CPA CPM 88.00 {SD= .058} 124.3900 ! ALLOW HEM 747 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 748 ANGLE NPH FE CM 50.00 {SD= .077} 90.0000 ! ALLOW HEM 749 ! Heme (6-liganded): ligand links (KK 05/13/91) 750 ANGLE NPH FE CPM .00 {SD=999999.000} 45.0000 ! ALLOW HEM 751 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 752 ANGLE NPH FE NPH 14.39 {SD= .143} 90.0000 ! ALLOW HEM 753 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 754 ANGLE NR1 CPH1 CPH1 130.00 {SD= .048} 106.0000 ! ALLOW ARO 755 ! his, ADM JR., 7/20/89 756 ANGLE NR1 CPH1 CT2 45.80 {SD= .080} 124.0000 ! ALLOW ARO 757 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 758 ANGLE NR1 CPH1 CT3 45.80 {SD= .080} 124.0000 ! ALLOW ARO 759 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 760 ANGLE NR1 CPH1 HR3 25.00 {SD= .109} 124.0000 UB 20.000 2.140 ! ALLOW ARO 761 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 762 ANGLE NR1 CPH2 HR1 25.00 {SD= .109} 122.5000 UB 20.000 2.140 ! ALLOW ARO 763 ! his, adm jr., 6/27/90 764 ANGLE NR2 CPH1 CPH1 130.00 {SD= .048} 110.0000 ! ALLOW ARO 765 ! his, ADM JR., 7/20/89 766 ANGLE NR2 CPH1 CT2 45.80 {SD= .080} 120.0000 ! ALLOW ARO 767 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 768 ANGLE NR2 CPH1 HR3 25.00 {SD= .109} 120.0000 UB 20.000 2.140 ! ALLOW ARO 769 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 770 ANGLE NR2 CPH2 HR1 25.00 {SD= .109} 125.0000 UB 20.000 2.120 ! ALLOW ARO 771 ! his, adm jr., 6/27/90 772 ANGLE NR2 CPH2 NR1 130.00 {SD= .048} 112.5000 ! ALLOW ARO 773 ! his, adm jr., 6/27/90 774 ANGLE NR2 FE CM 50.00 {SD= .077} 180.0000 ! ALLOW HEM 775 ! Heme (6-liganded): ligand links (KK 05/13/91) 776 ANGLE NR2 FE NPH 50.00 {SD= .077} 90.0000 ! ALLOW HEM 777 ! Heme (6-liganded): ligand links (KK 05/13/91) 778 ANGLE NR3 CPH1 CPH1 145.00 {SD= .045} 108.0000 ! ALLOW ARO 779 ! his, ADM JR., 7/20/89 780 ANGLE NR3 CPH1 CT2 45.80 {SD= .080} 122.0000 ! ALLOW ARO 781 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 782 ANGLE NR3 CPH1 HR1 22.00 {SD= .116} 122.0000 UB 15.000 2.180 ! ALLOW ARO 783 ! his, adm jr., 6/27/90 784 ANGLE NR3 CPH2 HR2 32.00 {SD= .096} 126.0000 UB 25.000 2.140 ! ALLOW ARO 785 ! his, adm jr., 6/27/90 786 ANGLE NR3 CPH2 NR3 145.00 {SD= .045} 108.0000 ! ALLOW ARO 787 ! his, ADM JR., 7/20/89 788 ANGLE NY CA CY 120.00 {SD= .050} 110.0000 UB 25.000 2.240 ! ALLOW ARO 789 !adm jr., 12/30/91, for jwk 790 ANGLE NY CA HA 32.00 {SD= .096} 125.0000 UB 25.000 2.177 ! ALLOW ARO 791 ! JWK 05/14/91 new theta0 and r0UB from indole 792 ANGLE NY CA HP 32.00 {SD= .096} 125.0000 UB 25.000 2.177 ! ALLOW ARO 793 ! JWK 05/14/91 new theta0 and r0UB from indole 794 ANGLE NY CPT CA 160.00 {SD= .043} 130.6000 ! ALLOW ARO 795 !adm jr., 12/30/91, for jwk 796 ANGLE NY CPT CPT 110.00 {SD= .052} 107.4000 ! ALLOW ARO 797 !adm jr., 12/30/91, for jwk 798 ANGLE O C CP1 80.00 {SD= .061} 118.0000 ! ALLOW PEP PRO 799 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 800 ANGLE O C CT1 80.00 {SD= .061} 121.0000 ! ALLOW ALI PEP POL ARO 801 ! Alanine Dipeptide ab initio calc's (LK) 802 ANGLE O C CT2 80.00 {SD= .061} 121.0000 ! ALLOW ALI PEP POL ARO 803 ! Alanine Dipeptide ab initio calc's (LK) 804 ANGLE O C CT3 80.00 {SD= .061} 121.0000 ! ALLOW ALI PEP POL ARO 805 ! Alanine Dipeptide ab initio calc's (LK) 806 ANGLE O C H 50.00 {SD= .077} 121.7000 ! ALLOW PEP POL ARO 807 ! acetaldehyde (JCS), untested 808 ANGLE O C N 80.00 {SD= .061} 122.5000 ! ALLOW PRO PEP POL ARO 809 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 810 ANGLE O C NH1 80.00 {SD= .061} 122.5000 ! ALLOW PEP POL ARO 811 ! NMA Vib Modes (LK) 812 ANGLE O CC CP1 80.00 {SD= .061} 118.0000 ! ALLOW ALI PEP POL ARO PRO 813 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 814 ANGLE O CC CT1 15.00 {SD= .140} 121.0000 UB 50.000 2.440 ! ALLOW ALI PEP POL ARO 815 ! adm jr. 4/10/91, acetamide update 816 ANGLE O CC CT2 15.00 {SD= .140} 121.0000 UB 50.000 2.440 ! ALLOW ALI PEP POL ARO 817 ! adm jr. 4/10/91, acetamide update 818 ANGLE O CC CT3 15.00 {SD= .140} 121.0000 UB 50.000 2.440 ! ALLOW ALI PEP POL ARO 819 ! adm jr. 4/10/91, acetamide update 820 ANGLE O CC HA 44.00 {SD= .082} 122.0000 ! ALLOW POL 821 ! adm jr., 5/13/91, formamide geometry and vibrations 822 ANGLE O CC NH2 75.00 {SD= .063} 122.5000 UB 50.000 2.370 ! ALLOW POL PEP ARO 823 ! adm jr. 4/10/91, acetamide update 824 ANGLE OB CD CP1 70.00 {SD= .065} 125.0000 UB 20.000 2.442 ! ALLOW ALI PEP POL ARO PRO 825 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 826 ANGLE OB CD CT1 70.00 {SD= .065} 125.0000 UB 20.000 2.442 ! ALLOW ALI PEP POL ARO 827 ! adm jr. 5/02/91, acetic acid pure solvent 828 ANGLE OB CD CT2 70.00 {SD= .065} 125.0000 UB 20.000 2.442 ! ALLOW ALI PEP POL ARO 829 ! adm jr. 5/02/91, acetic acid pure solvent 830 ANGLE OB CD CT3 70.00 {SD= .065} 125.0000 UB 20.000 2.442 ! ALLOW ALI PEP POL ARO 831 ! adm jr. 5/02/91, acetic acid pure solvent 832 ANGLE OC CA CA 40.00 {SD= .086} 120.0000 ! ALLOW POL ARO 833 ! adm jr. 8/27/91, phenoxide 834 ANGLE OC CC CP1 40.00 {SD= .086} 118.0000 UB 50.000 2.388 ! ALLOW ALI PEP POL ARO ION PRO 835 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 836 ANGLE OC CC CT1 40.00 {SD= .086} 118.0000 UB 50.000 2.388 ! ALLOW ALI PEP POL ARO ION 837 ! adm jr. 7/23/91, correction, ACETATE (KK) 838 ANGLE OC CC CT2 40.00 {SD= .086} 118.0000 UB 50.000 2.388 ! ALLOW ALI PEP POL ARO ION 839 ! adm jr. 7/23/91, correction, ACETATE (KK) 840 ANGLE OC CC CT3 40.00 {SD= .086} 118.0000 UB 50.000 2.388 ! ALLOW ALI PEP POL ARO ION 841 ! adm jr. 7/23/91, correction, ACETATE (KK) 842 ANGLE OC CC OC 100.00 {SD= .054} 124.0000 UB 70.000 2.225 ! ALLOW POL ION PEP ARO 843 ! adm jr. 7/23/91, correction, ACETATE (KK) 844 ANGLE OC CT2 CT3 65.00 {SD= .067} 122.0000 ! ALLOW ALC 845 ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 846 ANGLE OC CT2 HA 65.00 {SD= .067} 118.3000 ! ALLOW ALC 847 ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 848 ANGLE OC CT3 HA 65.00 {SD= .067} 118.3000 ! ALLOW ALC 849 ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 850 ANGLE OH1 CA CA 45.20 {SD= .081} 120.0000 ! ALLOW ARO ALC 851 ! PARALLH19 WITH [122.3] (JES) 852 ANGLE OH1 CD CT2 55.00 {SD= .073} 110.5000 ! ALLOW ALI PEP POL ARO ALC 853 ! adm jr, 10/17/90, acetic acid vibrations 854 ANGLE OH1 CD CT3 55.00 {SD= .073} 110.5000 ! ALLOW ALI PEP POL ARO ALC 855 ! adm jr, 10/17/90, acetic acid vibrations 856 ANGLE OH1 CD OB 50.00 {SD= .077} 123.0000 UB 210.000 2.262 ! ALLOW PEP POL ARO ALC 857 ! adm jr, 10/17/90, acetic acid vibrations 858 ANGLE OH1 CT1 CT1 75.70 {SD= .063} 110.1000 ! ALLOW ALI ALC ARO 859 ! MeOH, EMB, 10/10/89 860 ANGLE OH1 CT1 CT3 75.70 {SD= .063} 110.1000 ! ALLOW ALI ALC ARO 861 ! MeOH, EMB, 10/10/89 862 ANGLE OH1 CT1 HA 45.90 {SD= .080} 108.8900 ! ALLOW ALI ALC ARO 863 ! MeOH, EMB, 10/10/89 864 ANGLE OH1 CT2 CT1 75.70 {SD= .063} 110.1000 ! ALLOW ALI ALC ARO 865 ! MeOH, EMB, 10/10/89 866 ANGLE OH1 CT2 CT3 75.70 {SD= .063} 110.1000 ! ALLOW ALI ALC ARO 867 ! MeOH, EMB, 10/10/89 868 ANGLE OH1 CT2 HA 45.90 {SD= .080} 108.8900 ! ALLOW ALI ALC ARO 869 ! MeOH, EMB, 10/10/89 870 ANGLE OH1 CT3 HA 45.90 {SD= .080} 108.8900 ! ALLOW ALI ALC ARO 871 ! MeOH, EMB, 10/10/89 872 ANGLE OM CM FE 35.00 {SD= .092} 180.0000 ! ALLOW HEM 873 ! Heme (6-liganded): ligand links (KK 05/13/91) 874 ANGLE OM FE NPH 5.00 {SD= .243} 90.0000 ! ALLOW HEM 875 ! Heme (6-liganded): ligand links (KK 05/13/91) 876 ANGLE OM OM FE .00 {SD=999999.000} 180.0000 ! ALLOW HEM 877 ! Heme (6-liganded): ligand links (KK 05/13/91) 878 ANGLE OS CD CP1 55.00 {SD= .073} 109.0000 UB 20.000 2.326 ! ALLOW POL PEP PRO 879 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 880 ANGLE OS CD CT1 55.00 {SD= .073} 109.0000 UB 20.000 2.326 ! ALLOW POL PEP 881 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 882 ANGLE OS CD CT2 55.00 {SD= .073} 109.0000 UB 20.000 2.326 ! ALLOW POL PEP 883 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 884 ANGLE OS CD CT3 55.00 {SD= .073} 109.0000 UB 20.000 2.326 ! ALLOW POL PEP 885 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 886 ANGLE OS CD OB 90.00 {SD= .057} 125.9000 UB 160.000 2.258 ! ALLOW PEP POL 887 ! adm jr. 3/19/92, from lipid methyl acetate 888 ANGLE OS CT2 HA 60.00 {SD= .070} 109.5000 ! ALLOW PEP POL 889 ! adm jr. 4/05/91, for PRES CT1 from methyl acetate 890 ANGLE OS CT3 HA 60.00 {SD= .070} 109.5000 ! ALLOW PEP POL 891 ! adm jr. 4/05/91, for PRES CT1 from methyl acetate 892 ANGLE S CT2 CT1 58.00 {SD= .071} 112.5000 ! ALLOW ALI SUL ION 893 ! as in expt.MeEtS & DALC crystal, 5/15/92 894 ANGLE S CT2 CT2 58.00 {SD= .071} 114.5000 ! ALLOW ALI SUL ION 895 ! expt. MeEtS, 3/26/92 (FL) 896 ANGLE S CT2 CT3 58.00 {SD= .071} 114.5000 ! ALLOW ALI SUL ION 897 ! expt. MeEtS, 3/26/92 (FL) 898 ANGLE S CT2 HA 46.10 {SD= .080} 111.3000 ! ALLOW ALI SUL ION 899 ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 900 ANGLE S CT3 HA 46.10 {SD= .080} 111.3000 ! ALLOW ALI SUL ION 901 ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 902 ANGLE SM CT2 CT1 58.00 {SD= .071} 112.5000 ! ALLOW ALI SUL ION 903 ! as in expt.MeEtS & DALC crystal, 5/15/92 904 ANGLE SM CT2 HA 38.00 {SD= .088} 111.0000 ! ALLOW ALI SUL ION 905 ! new S-S atom type 8/24/90 906 ANGLE SM CT3 HA 38.00 {SD= .088} 111.0000 ! ALLOW ALI SUL ION 907 ! new S-S atom type 8/24/90 908 ANGLE SM SM CT2 72.50 {SD= .064} 103.3000 ! ALLOW ALI SUL ION 909 ! expt. dimethyldisulfide, 3/26/92 (FL) 910 ANGLE SM SM CT3 72.50 {SD= .064} 103.3000 ! ALLOW ALI SUL ION 911 ! expt. dimethyldisulfide, 3/26/92 (FL) 912 ANGLE SS CS CT3 55.00 {SD= .073} 118.0000 ! ALLOW SUL 913 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 914 ANGLE SS CS HA 40.00 {SD= .086} 112.3000 ! ALLOW SUL 915 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 916 917 DIHEDRAL C CT1 NH1 C 1.60 {SD= .430} 1 180.0000 ! ALLOW PEP 918 ! Alanine Dipeptide Relative Minimum ab initio Energies (LK) 919 DIHEDRAL C CT2 NH1 C 1.60 {SD= .430} 1 180.0000 ! ALLOW PEP 920 ! Alanine Dipeptide Relative Minimum ab initio Energies (LK) 921 DIHEDRAL C N CP1 C .80 {SD= .608} 3 .0000 ! ALLOW PRO PEP 922 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 923 DIHEDRAL CA CA CA CA 3.10 {SD= .309} 2 180.0000 ! ALLOW ARO 924 ! JES 8/25/89 925 DIHEDRAL CA CPT CPT CA 3.10 {SD= .309} 2 180.0000 ! ALLOW ARO 926 ! JWK 05/14/91 fit to indole 927 DIHEDRAL CA CT2 CT1 C .04 {SD= 2.721} 3 .0000 ! ALLOW ARO 928 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 929 DIHEDRAL CA CY CPT CA 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 930 ! JWK 09/05/89 931 DIHEDRAL CA NY CPT CA 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 932 ! JWK 05/14/91 fit to indole 933 DIHEDRAL CC CP1 N C .80 {SD= .608} 3 .0000 ! ALLOW PRO PEP 934 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 935 DIHEDRAL CC CT1 CT2 CA .04 {SD= 2.721} 3 .0000 ! ALLOW ARO 936 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 937 DIHEDRAL CC CT1 NH1 C 1.60 {SD= .430} 1 180.0000 ! ALLOW PEP POL 938 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 939 DIHEDRAL CC CT2 NH1 C 1.60 {SD= .430} 1 180.0000 ! ALLOW PEP POL 940 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 941 DIHEDRAL CD CP1 N C .00 {SD=999999.000} 1 180.0000 ! ALLOW PRO PEP 942 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 943 DIHEDRAL CD CT1 NH1 C 1.60 {SD= .430} 1 180.0000 ! ALLOW PEP POL 944 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 945 DIHEDRAL CD CT2 NH1 C 1.60 {SD= .430} 1 180.0000 ! ALLOW PEP POL 946 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 947 DIHEDRAL CP1 C N CP1 MULTIPLE= 2 3.25 2 180.0000 ! ALLOW PRO 948 .60 4 .0000 ! ALLOW PRO 949 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 950 DIHEDRAL CP2 CP1 N C .80 {SD= .608} 3 .0000 ! ALLOW PRO PEP 951 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 952 DIHEDRAL CP2 CP3 N C .10 {SD= 1.721} 3 180.0000 ! ALLOW PRO PEP 953 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 954 DIHEDRAL CP2 CP3 N CP1 .10 {SD= 1.721} 3 .0000 ! ALLOW PRO 955 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 956 DIHEDRAL CP2 CP3 NP CP1 .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 957 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 958 DIHEDRAL CP3 N C CP1 MULTIPLE= 2 3.25 2 180.0000 ! ALLOW PRO 959 .60 4 .0000 ! ALLOW PRO 960 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 961 DIHEDRAL CP3 N CP1 C .10 {SD= 1.721} 3 .0000 ! ALLOW PRO 962 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 963 DIHEDRAL CP3 N CP1 CC .10 {SD= 1.721} 3 .0000 ! ALLOW PRO 964 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 965 DIHEDRAL CP3 N CP1 CP2 .10 {SD= 1.721} 3 .0000 ! ALLOW PRO 966 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 967 DIHEDRAL CP3 NP CP1 C .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 968 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 969 DIHEDRAL CP3 NP CP1 CC .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 970 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 971 DIHEDRAL CP3 NP CP1 CD .08 {SD= 1.924} 3 .0000 ! ALLOW PRO PEP 972 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 973 DIHEDRAL CP3 NP CP1 CP2 .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 974 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 975 DIHEDRAL CPH2 NR1 CPH1 CPH1 14.00 {SD= .145} 2 180.0000 ! ALLOW ARO 976 ! his, ADM JR., 7/20/89 977 DIHEDRAL CPH2 NR2 CPH1 CPH1 14.00 {SD= .145} 2 180.0000 ! ALLOW ARO 978 ! his, ADM JR., 7/20/89 979 DIHEDRAL CPH2 NR3 CPH1 CPH1 12.00 {SD= .157} 2 180.0000 ! ALLOW ARO 980 ! his, ADM JR., 7/20/89 981 DIHEDRAL CPT CA CA CA 3.10 {SD= .309} 2 180.0000 ! ALLOW ARO 982 ! JWK 05/14/91 fit to indole 983 DIHEDRAL CPT CPT CA CA 3.10 {SD= .309} 2 180.0000 ! ALLOW ARO 984 ! JWK 05/14/91 fit to indole 985 DIHEDRAL CPT CPT CY CA 4.00 {SD= .272} 2 180.0000 ! ALLOW ARO 986 ! JWK 05/14/91 fit to indole 987 DIHEDRAL CPT CPT NY CA 5.00 {SD= .243} 2 180.0000 ! ALLOW ARO 988 ! JWK 05/14/91 fit to indole 989 DIHEDRAL CT1 C N CP1 MULTIPLE= 2 3.25 2 180.0000 ! ALLOW PRO 990 .60 4 .0000 ! ALLOW PRO 991 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 992 DIHEDRAL CT1 C N CP3 MULTIPLE= 2 3.25 2 180.0000 ! ALLOW PRO 993 .60 4 .0000 ! ALLOW PRO 994 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 995 DIHEDRAL CT1 C NH1 CT1 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP 996 ! Revised to adjust NMA cis/trans energy difference. (LK) 997 2.50 2 180.0000 ! ALLOW PEP 998 ! Gives appropriate NMA cis/trans barrier. (LK) 999 DIHEDRAL CT1 CT1 NH1 C .30 {SD= .993} 1 .0000 ! ALLOW PEP 1000 ! Alanine Dipeptide Relative Minimum ab initio Energies (LK) 1001 DIHEDRAL CT1 CT2 CA CA .23 {SD= 1.135} 2 180.0000 ! ALLOW ARO ALI 1002 ! ethylbenzene ethyl rotation, adm jr. 3/7/92 1003 DIHEDRAL CT1 CT2 CPH1 CPH1 MULTIPLE= 3 .20 1 .0000 ! ALLOW ARO 1004 .27 2 .0000 ! ALLOW ARO 1005 .00 3 .0000 ! ALLOW ARO 1006 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1007 DIHEDRAL CT1 CT2 CY CA .23 {SD= 1.135} 2 180.0000 ! ALLOW ARO 1008 ! from ethylbenzene, adm jr., 3/7/92 1009 DIHEDRAL CT1 CT2 CY CPT .23 {SD= 1.135} 2 180.0000 ! ALLOW ARO 1010 ! from ethylbenzene, adm jr., 3/7/92 1011 DIHEDRAL CT1 NH1 C CP1 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP PRO 1012 2.50 2 180.0000 ! ALLOW PEP PRO 1013 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1014 DIHEDRAL CT2 C N CP1 MULTIPLE= 2 3.25 2 180.0000 ! ALLOW PRO 1015 .60 4 .0000 ! ALLOW PRO 1016 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1017 DIHEDRAL CT2 C N CP3 MULTIPLE= 2 3.25 2 180.0000 ! ALLOW PRO 1018 .60 4 .0000 ! ALLOW PRO 1019 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1020 DIHEDRAL CT2 C NH1 CT1 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP 1021 ! Revised to adjust NMA cis/trans energy difference. (LK) 1022 2.50 2 180.0000 ! ALLOW PEP 1023 ! Gives appropriate NMA cis/trans barrier. (LK) 1024 DIHEDRAL CT2 C NH1 CT2 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP 1025 ! Revised to adjust NMA cis/trans energy difference. (LK) 1026 2.50 2 180.0000 ! ALLOW PEP 1027 ! Gives appropriate NMA cis/trans barrier. (LK) 1028 DIHEDRAL CT2 CA CA CA 3.10 {SD= .309} 2 180.0000 ! ALLOW ARO 1029 ! JES 8/25/89 toluene and ethylbenzene 1030 DIHEDRAL CT2 CPH1 NR1 CPH2 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1031 ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 1032 DIHEDRAL CT2 CPH1 NR2 CPH2 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1033 ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2 1034 DIHEDRAL CT2 CPH1 NR3 CPH2 2.50 {SD= .344} 2 180.0000 ! ALLOW ARO 1035 ! his, adm jr., 6/27/90 1036 DIHEDRAL CT2 CT1 NH1 C .30 {SD= .993} 1 .0000 ! ALLOW PEP 1037 ! Alanine Dipeptide Relative Minimum ab initio Energies (LK) 1038 DIHEDRAL CT2 CT2 CPH1 CPH1 .40 {SD= .860} 1 .0000 ! ALLOW ARO 1039 ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89 1040 DIHEDRAL CT2 CT2 CT2 CT2 .15 {SD= 1.405} 1 .0000 ! ALLOW ALI 1041 ! alkane update, adm jr., 3/2/92, butane trans/gauche 1042 DIHEDRAL CT2 CY CPT CA 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1043 ! JWK 1044 DIHEDRAL CT2 CY CPT CPT 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1045 !JWK 1046 DIHEDRAL CT2 NH1 C CP1 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP PRO 1047 2.50 2 180.0000 ! ALLOW PEP PRO 1048 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1049 DIHEDRAL CT2 NH1 C CT1 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP 1050 ! Revised to adjust NMA cis/trans energy difference. (LK) 1051 2.50 2 180.0000 ! ALLOW PEP 1052 ! Gives appropriate NMA cis/trans barrier. (LK) 1053 DIHEDRAL CT2 SM SM CT2 MULTIPLE= 3 1.00 1 .0000 ! ALLOW ALI SUL ION 1054 4.10 2 .0000 ! ALLOW ALI SUL ION 1055 ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) 1056 .90 3 .0000 ! ALLOW ALI SUL ION 1057 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 1058 DIHEDRAL CT3 C N CP1 MULTIPLE= 2 3.25 2 180.0000 ! ALLOW PRO 1059 .60 4 .0000 ! ALLOW PRO 1060 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1061 DIHEDRAL CT3 C N CP3 MULTIPLE= 2 3.25 2 180.0000 ! ALLOW PRO 1062 .60 4 .0000 ! ALLOW PRO 1063 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1064 DIHEDRAL CT3 C NH1 CT1 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP 1065 ! Revised to adjust NMA cis/trans energy difference. (LK) 1066 2.50 2 180.0000 ! ALLOW PEP 1067 ! Gives appropriate NMA cis/trans barrier. (LK) 1068 DIHEDRAL CT3 C NH1 CT2 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP PRO 1069 2.50 2 180.0000 ! ALLOW PEP PRO 1070 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1071 DIHEDRAL CT3 C NH1 CT3 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP 1072 ! Revised to adjust NMA cis/trans energy difference. (LK) 1073 2.50 2 180.0000 ! ALLOW PEP 1074 ! Gives appropriate NMA cis/trans barrier. (LK) 1075 DIHEDRAL CT3 CA CA CA 3.10 {SD= .309} 2 180.0000 ! ALLOW ARO 1076 ! toluene, adm jr., 3/7/92 1077 DIHEDRAL CT3 CPH1 NR1 CPH2 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1078 ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 1079 DIHEDRAL CT3 CT1 NH1 C .30 {SD= .993} 1 .0000 ! ALLOW PEP 1080 ! Alanine Dipeptide ab initio calc's (LK) 1081 DIHEDRAL CT3 CT2 CA CA .23 {SD= 1.135} 2 180.0000 ! ALLOW ARO ALI 1082 ! ethylbenzene ethyl rotation, adm jr. 3/7/92 1083 DIHEDRAL CT3 CT2 CPH1 CPH1 MULTIPLE= 3 .20 1 .0000 ! ALLOW ARO 1084 .27 2 .0000 ! ALLOW ARO 1085 .00 3 .0000 ! ALLOW ARO 1086 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1087 DIHEDRAL CT3 CT2 CT2 CT2 .15 {SD= 1.405} 1 .0000 ! ALLOW ALI 1088 ! alkane update, adm jr., 3/2/92, butane trans/gauche 1089 DIHEDRAL CT3 CT2 CT2 CT3 .15 {SD= 1.405} 1 .0000 ! ALLOW ALI 1090 ! alkane update, adm jr., 3/2/92, butane trans/gauche 1091 DIHEDRAL CT3 CT2 CY CA .23 {SD= 1.135} 2 180.0000 ! ALLOW ARO 1092 ! from ethylbenzene, adm jr., 3/7/92 1093 DIHEDRAL CT3 CT2 CY CPT .23 {SD= 1.135} 2 180.0000 ! ALLOW ARO 1094 ! from ethylbenzene, adm jr., 3/7/92 1095 DIHEDRAL CT3 CT2 S CT3 MULTIPLE= 2 .24 1 180.0000 ! ALOW ALI SUL ION 1096 .37 3 .0000 ! ALOW ALI SUL ION 1097 ! expt. MeEtS, 3/26/92 (FL) 1098 DIHEDRAL CT3 NH1 C CP1 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP PRO 1099 2.50 2 180.0000 ! ALLOW PEP PRO 1100 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1101 DIHEDRAL CT3 NH1 C CT1 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP 1102 ! Revised to adjust NMA cis/trans energy difference. (LK) 1103 2.50 2 180.0000 ! ALLOW PEP 1104 ! Gives appropriate NMA cis/trans barrier. (LK) 1105 DIHEDRAL CT3 NH1 C CT2 MULTIPLE= 2 1.60 1 .0000 ! ALLOW PEP PRO 1106 2.50 2 180.0000 ! ALLOW PEP PRO 1107 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1108 DIHEDRAL CT3 S CT2 CT2 MULTIPLE= 2 .24 1 180.0000 ! ALOW ALI SUL ION 1109 .37 3 .0000 ! ALOW ALI SUL ION 1110 ! expt. MeEtS, 3/26/92 (FL) 1111 DIHEDRAL CT3 SM SM CT3 MULTIPLE= 3 1.00 1 .0000 ! ALLOW ALI SUL ION 1112 4.10 2 .0000 ! ALLOW ALI SUL ION 1113 ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) 1114 .90 3 .0000 ! ALLOW ALI SUL ION 1115 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 1116 DIHEDRAL CY CA NY CPT 5.00 {SD= .243} 2 180.0000 ! ALLOW ARO 1117 ! JWK 05/14/91 fit to indole 1118 DIHEDRAL CY CPT CA CA 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1119 ! JWK 05/14/91 fit to indole 1120 DIHEDRAL CY CPT CPT CA 10.00 {SD= .172} 2 180.0000 ! ALLOW ARO 1121 ! JWK 05/14/91 fit to indole 1122 DIHEDRAL H NH1 C CP1 2.50 {SD= .344} 2 180.0000 ! ALLOW PEP PRO 1123 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1124 DIHEDRAL H NH1 C CT1 2.50 {SD= .344} 2 180.0000 ! ALLOW PEP 1125 ! Gives appropriate NMA cis/trans barrier. (LK) 1126 DIHEDRAL H NH1 C CT2 2.50 {SD= .344} 2 180.0000 ! ALLOW PEP 1127 ! Gives appropriate NMA cis/trans barrier. (LK) 1128 DIHEDRAL H NH1 C CT3 2.50 {SD= .344} 2 180.0000 ! ALLOW PEP 1129 ! Gives appropriate NMA cis/trans barrier. (LK) 1130 DIHEDRAL H NH1 CT1 C .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1131 ! Alanine Dipeptide ab initio calc's (LK) 1132 DIHEDRAL H NH1 CT1 CC .00 {SD=999999.000} 1 .0000 ! ALLOW PEP POL 1133 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 1134 DIHEDRAL H NH1 CT1 CD .00 {SD=999999.000} 1 .0000 ! ALLOW PEP POL 1135 ! adm jr. 5/02/91, acetic acid pure solvent 1136 DIHEDRAL H NH1 CT1 CT1 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1137 ! Alanine Dipeptide ab initio calc's (LK) 1138 DIHEDRAL H NH1 CT1 CT2 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1139 ! Alanine Dipeptide ab initio calc's (LK) 1140 DIHEDRAL H NH1 CT1 CT3 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1141 ! Alanine Dipeptide ab initio calc's (LK) 1142 DIHEDRAL H NH1 CT2 C .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1143 ! Alanine Dipeptide ab initio calc's (LK) 1144 DIHEDRAL H NH1 CT2 CC .00 {SD=999999.000} 1 .0000 ! ALLOW PEP POL 1145 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1146 DIHEDRAL H NH1 CT2 CD .00 {SD=999999.000} 1 .0000 ! ALLOW PEP POL 1147 ! adm jr. 5/02/91, acetic acid pure solvent 1148 DIHEDRAL H NH1 CT2 CT3 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1149 ! Alanine Dipeptide ab initio calc's (LK) 1150 DIHEDRAL H NH2 CC CP1 2.50 {SD= .344} 2 180.0000 ! ALLOW PEP POL ARO PRO 1151 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1152 DIHEDRAL H NH2 CC CT1 1.40 {SD= .460} 2 180.0000 ! ALLOW PEP POL ARO PRO 1153 ! adm jr. 4/10/91, acetamide update 1154 DIHEDRAL H NH2 CC CT2 1.40 {SD= .460} 2 180.0000 ! ALLOW PEP POL ARO PRO 1155 ! adm jr. 4/10/91, acetamide update 1156 DIHEDRAL H NH2 CC CT3 1.40 {SD= .460} 2 180.0000 ! ALLOW PEP POL ARO PRO 1157 ! adm jr. 4/10/91, acetamide update 1158 DIHEDRAL H NR1 CPH1 CPH1 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1159 ! his, adm jr., 7/20/89 1160 DIHEDRAL H NR1 CPH1 CT2 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1161 ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H 1162 DIHEDRAL H NR1 CPH1 CT3 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1163 ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H 1164 DIHEDRAL H NR3 CPH1 CPH1 1.40 {SD= .460} 2 180.0000 ! ALLOW ARO 1165 ! his, adm jr., 6/27/90 1166 DIHEDRAL H NR3 CPH1 CT2 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1167 ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA 1168 DIHEDRAL H NR3 CPH1 CT3 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1169 ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA 1170 DIHEDRAL H NY CA CY .80 {SD= .608} 2 180.0000 ! ALLOW ARO 1171 !adm jr., 12/30/91, for jwk 1172 DIHEDRAL H NY CPT CA .80 {SD= .608} 2 180.0000 ! ALLOW ARO 1173 !adm jr., 12/30/91, for jwk 1174 DIHEDRAL H NY CPT CPT .80 {SD= .608} 2 180.0000 ! ALLOW ARO 1175 ! JWK 05/14/91 fit to indole 1176 DIHEDRAL H OH1 CA CA .99 {SD= .547} 2 180.0000 ! ALLOW ARO ALC 1177 ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92 1178 DIHEDRAL HA CA CA CA 3.50 {SD= .291} 2 180.0000 ! ALLOW ARO 1179 ! adm jr., 10/02/89 1180 DIHEDRAL HA CA CA CPT 3.50 {SD= .291} 2 180.0000 ! ALLOW ARO 1181 ! JWK 09/05/89 1182 DIHEDRAL HA CA CA HA 2.50 {SD= .344} 2 180.0000 ! ALLOW ARO 1183 ! ADM JR., 10/02/89 1184 DIHEDRAL HA CA CPT CPT 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1185 ! TRP (JES) 1186 DIHEDRAL HA CA CPT CY 4.00 {SD= .272} 2 180.0000 ! ALLOW ARO 1187 ! JWK 09/05/89 1188 DIHEDRAL HA CA CY CPT 1.20 {SD= .497} 2 180.0000 ! ALLOW ARO 1189 ! JWK 1190 DIHEDRAL HA CA CY CT2 1.20 {SD= .497} 2 180.0000 ! ALLOW ARO 1191 ! JWK 1192 DIHEDRAL HA CA NY CPT 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1193 ! JWK 09/05/89 1194 DIHEDRAL HA CA NY H 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1195 ! JWK 09/05/89 1196 DIHEDRAL HA CC NH2 H 1.40 {SD= .460} 2 180.0000 ! ALLOW PEP POL 1197 ! adm jr. 4/10/91, acetamide update 1198 DIHEDRAL HA CP3 N C .10 {SD= 1.721} 3 180.0000 ! ALLOW PRO PEP 1199 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1200 DIHEDRAL HA CP3 N CP1 .10 {SD= 1.721} 3 .0000 ! ALLOW PRO 1201 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1202 DIHEDRAL HA CP3 NP CP1 .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 1203 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1204 DIHEDRAL HA CT1 CT2 CA .04 {SD= 2.721} 3 .0000 ! ALLOW ARO 1205 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1206 DIHEDRAL HA CT2 CPH1 CPH1 .00 {SD=999999.000} 3 .0000 ! ALLOW ARO 1207 ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 1208 DIHEDRAL HA CT2 CY CA .25 {SD= 1.088} 2 180.0000 ! ALLOW ARO 1209 ! JWK 1210 DIHEDRAL HA CT2 CY CPT .25 {SD= 1.088} 2 180.0000 ! ALLOW ARO 1211 ! JWK 1212 DIHEDRAL HA CT2 NH1 C .00 {SD=999999.000} 3 .0000 ! ALLOW PEP 1213 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1214 DIHEDRAL HA CT2 NH1 H .00 {SD=999999.000} 3 .0000 ! ALLOW PEP 1215 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1216 DIHEDRAL HA CT2 S CT3 .28 {SD= 1.028} 3 .0000 ! ALLOW ALI SUL ION 1217 ! DTN 8/24/90 1218 DIHEDRAL HA CT3 CPH1 CPH1 .00 {SD=999999.000} 3 .0000 ! ALLOW ARO 1219 ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 1220 DIHEDRAL HA CT3 CS HA .16 {SD= 1.360} 3 .0000 ! ALLOW SUL 1221 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 1222 DIHEDRAL HA CT3 CT2 CA .04 {SD= 2.721} 3 .0000 ! ALLOW ARO 1223 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1224 DIHEDRAL HA CT3 NH1 C .00 {SD=999999.000} 3 .0000 ! ALLOW PEP 1225 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1226 DIHEDRAL HA CT3 NH1 H .00 {SD=999999.000} 3 .0000 ! ALLOW PEP 1227 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1228 DIHEDRAL HA CT3 S CT2 .28 {SD= 1.028} 3 .0000 ! ALLOW ALI SUL ION 1229 ! DTN 8/24/90 1230 DIHEDRAL HA CY CA CPT 1.20 {SD= .497} 2 180.0000 ! ALLOW ARO 1231 ! JWK 09/05/89 1232 DIHEDRAL HA CY CA HA 1.20 {SD= .497} 2 180.0000 ! ALLOW ARO 1233 ! JWK 09/05/89 1234 DIHEDRAL HA CY CPT CA 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1235 ! JWK 09/05/89 1236 DIHEDRAL HA CY CPT CPT 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1237 ! JWK 09/05/89 1238 DIHEDRAL HB CP1 N C .80 {SD= .608} 3 .0000 ! ALLOW PRO PEP 1239 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1240 DIHEDRAL HB CP1 N CP3 .10 {SD= 1.721} 3 .0000 ! ALLOW PRO 1241 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1242 DIHEDRAL HB CP1 NP CP3 .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 1243 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1244 DIHEDRAL HB CT1 NH1 C .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1245 ! Alanine Dipeptide ab initio calc's (LK) 1246 DIHEDRAL HB CT1 NH1 H .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1247 ! Alanine Dipeptide ab initio calc's (LK) 1248 DIHEDRAL HB CT2 NH1 C .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1249 ! Alanine Dipeptide ab initio calc's (LK) 1250 DIHEDRAL HB CT2 NH1 H .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1251 ! Alanine Dipeptide ab initio calc's (LK) 1252 DIHEDRAL HB CT3 NH1 C .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1253 ! Alanine Dipeptide ab initio calc's (LK) 1254 DIHEDRAL HB CT3 NH1 H .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1255 ! Alanine Dipeptide ab initio calc's (LK) 1256 DIHEDRAL HC NP CP1 C .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 1257 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1258 DIHEDRAL HC NP CP1 CC .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 1259 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1260 DIHEDRAL HC NP CP1 CD .08 {SD= 1.924} 3 .0000 ! ALLOW PRO PEP 1261 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1262 DIHEDRAL HC NP CP1 CP2 .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 1263 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1264 DIHEDRAL HC NP CP1 HB .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 1265 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1266 DIHEDRAL HC NP CP3 CP2 .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 1267 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1268 DIHEDRAL HC NP CP3 HA .08 {SD= 1.924} 3 .0000 ! ALLOW PRO 1269 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1270 DIHEDRAL HP CA CA CA 4.20 {SD= .266} 2 180.0000 ! ALLOW ARO 1271 ! JES 8/25/89 benzene 1272 DIHEDRAL HP CA CA CPT 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1273 ! JWK 05/14/91 fit to indole 1274 DIHEDRAL HP CA CA CT2 4.20 {SD= .266} 2 180.0000 ! ALLOW ARO 1275 ! JES 8/25/89 toluene and ethylbenzene 1276 DIHEDRAL HP CA CA CT3 4.20 {SD= .266} 2 180.0000 ! ALLOW ARO 1277 ! toluene, adm jr., 3/7/92 1278 DIHEDRAL HP CA CA HP 2.40 {SD= .351} 2 180.0000 ! ALLOW ARO 1279 ! JES 8/25/89 benzene 1280 DIHEDRAL HP CA CPT CPT 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1281 ! JWK indole 05/14/91 1282 DIHEDRAL HP CA CPT CY 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1283 ! JWK 05/14/91 fit to indole 1284 DIHEDRAL HP CA CY CPT 2.00 {SD= .385} 2 180.0000 ! ALLOW ARO 1285 !adm jr., 12/30/91, for jwk 1286 DIHEDRAL HP CA CY CT2 1.20 {SD= .497} 2 180.0000 ! ALLOW ARO 1287 ! JWK indole 05/14/91 1288 DIHEDRAL HP CA NY CPT 2.00 {SD= .385} 2 180.0000 ! ALLOW ARO 1289 !adm jr., 12/30/91, for jwk 1290 DIHEDRAL HP CA NY H .40 {SD= .860} 2 180.0000 ! ALLOW ARO 1291 ! JWK 05/14/91 fit to indole 1292 DIHEDRAL HP CY CA HP 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1293 ! JWK 05/14/91 fit to indole 1294 DIHEDRAL HP CY CPT CA 2.80 {SD= .325} 2 180.0000 ! ALLOW ARO 1295 ! JWK 05/14/91 fit to indole 1296 DIHEDRAL HP CY CPT CPT 2.80 {SD= .325} 2 180.0000 ! ALLOW ARO 1297 ! JWK 05/14/91 fit to indole 1298 DIHEDRAL HR1 CPH1 CPH1 CT2 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1299 ! his, adm jr., 6/27/90 1300 DIHEDRAL HR1 CPH1 CPH1 CT3 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1301 ! his, adm jr., 6/27/90 1302 DIHEDRAL HR1 CPH1 CPH1 HR1 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1303 ! his, adm jr., 6/27/90, his 1304 DIHEDRAL HR1 CPH1 NR3 CPH2 2.50 {SD= .344} 2 180.0000 ! ALLOW ARO 1305 ! his, adm jr., 6/27/90 1306 DIHEDRAL HR1 CPH1 NR3 H 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1307 ! his, adm jr., 6/27/90 1308 DIHEDRAL HR1 CPH2 NR1 CPH1 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1309 ! his, adm jr., 6/27/90 1310 DIHEDRAL HR1 CPH2 NR1 H 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1311 ! his, adm jr., 6/27/90 1312 DIHEDRAL HR1 CPH2 NR2 CPH1 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1313 ! his, adm jr., 6/27/90 1314 DIHEDRAL HR2 CPH2 NR3 CPH1 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1315 ! his, adm jr., 6/27/90 1316 DIHEDRAL HR2 CPH2 NR3 H .00 {SD=999999.000} 2 180.0000 ! ALLOW ARO 1317 ! his, adm jr., 6/27/90, YES, 0.0 1318 DIHEDRAL HR3 CPH1 CPH1 CT2 2.00 {SD= .385} 2 180.0000 ! ALLOW ARO 1319 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1320 DIHEDRAL HR3 CPH1 CPH1 CT3 2.00 {SD= .385} 2 180.0000 ! ALLOW ARO 1321 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1322 DIHEDRAL HR3 CPH1 CPH1 HR3 2.00 {SD= .385} 2 180.0000 ! ALLOW ARO 1323 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1324 DIHEDRAL HR3 CPH1 NR1 CPH2 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1325 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1326 DIHEDRAL HR3 CPH1 NR1 H 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1327 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1328 DIHEDRAL HR3 CPH1 NR2 CPH2 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1329 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1330{* check HS S CT2 CT1 multiple dih., ct1 should be ct3, adm jr. *} 1331! DIHEDRAL HS S CT2 CT1 MULTIPLE= 3 .24 1 .0000 ! ALLOW ALI SUL ION 1332! .15 2 .0000 ! ALLOW ALI SUL ION 1333! .27 3 .0000 ! ALLOW ALI SUL ION 1334! ! methanethiol pure solvent, adm jr., 6/22/92 1335! DIHEDRAL HS S CT2 CT3 .24 {SD= 1.111} 3.0000 ! ALLOW ALI SUL ION 1336! ! methanethiol pure solvent, adm jr., 6/22/92 1337{* the following 2 dihedrals may revert to the above values, adm jr. *} 1338 DIHEDRAL HS S CT2 CT3 MULTIPLE= 3 .24 1 .0000 ! ALLOW ALI SUL ION 1339 .15 2 .0000 ! ALLOW ALI SUL ION 1340 .27 3 .0000 ! ALLOW ALI SUL ION 1341 ! methanethiol pure solvent, adm jr., 6/22/92 1342 DIHEDRAL HS S CT2 CT1 .24 {SD= 1.111} 3 .0000 ! ALLOW ALI SUL ION 1343 ! methanethiol pure solvent, adm jr., 6/22/92 1344 DIHEDRAL HS S CT2 HA .20 {SD= 1.217} 3 .0000 ! ALLOW ALI SUL ION 1345 ! methanethiol pure solvent, adm jr., 6/22/92 1346 DIHEDRAL HS S CT3 HA .20 {SD= 1.217} 3 .0000 ! ALLOW ALI SUL ION 1347 ! methanethiol pure solvent, adm jr., 6/22/92 1348 DIHEDRAL N C CP1 CP2 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1349 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1350 DIHEDRAL N C CP1 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1351 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1352 DIHEDRAL N C CT1 CT1 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1353 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1354 DIHEDRAL N C CT1 CT2 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1355 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1356 DIHEDRAL N C CT1 CT3 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1357 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1358 DIHEDRAL N C CT1 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1359 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1360 DIHEDRAL N C CT2 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1361 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1362 DIHEDRAL N C CT3 HA .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1363 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1364 DIHEDRAL N CP1 C N .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1365 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1366 DIHEDRAL N CT1 CT2 CA .04 {SD= 2.721} 3 .0000 ! ALLOW ARO 1367 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1368 DIHEDRAL NH1 C CP1 CP2 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1369 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1370 DIHEDRAL NH1 C CP1 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1371 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1372 DIHEDRAL NH1 C CP1 N .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1373 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1374 DIHEDRAL NH1 C CT1 CT1 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1375 ! Alanine Dipeptide ab initio calc's (LK) 1376 DIHEDRAL NH1 C CT1 CT2 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1377 ! Alanine Dipeptide ab initio calc's (LK) 1378 DIHEDRAL NH1 C CT1 CT3 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1379 ! Alanine Dipeptide ab initio calc's (LK) 1380 DIHEDRAL NH1 C CT1 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1381 ! Alanine Dipeptide ab initio calc's (LK) 1382 DIHEDRAL NH1 C CT1 NH1 .40 {SD= .860} 1 .0000 ! ALLOW PEP 1383 ! Alanine Dipeptide Relative Minimum ab initio Energies (LK) 1384 DIHEDRAL NH1 C CT2 HA .00 {SD=999999.000} 3 .0000 ! ALLOW PEP 1385 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1386 DIHEDRAL NH1 C CT2 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1387 ! Alanine Dipeptide ab initio calc's (LK) 1388 DIHEDRAL NH1 C CT2 NH1 .40 {SD= .860} 1 .0000 ! ALLOW PEP 1389 ! Alanine Dipeptide Relative Minimum ab initio Energies (LK) 1390 DIHEDRAL NH1 C CT3 HA .00 {SD=999999.000} 3 .0000 ! ALLOW PEP 1391 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1392 DIHEDRAL NH1 CT1 C N .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1393 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1394 DIHEDRAL NH1 CT2 C N .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1395 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1396 DIHEDRAL NH2 CC CP1 CP2 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1397 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1398 DIHEDRAL NH2 CC CP1 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1399 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1400 DIHEDRAL NH2 CC CP1 N .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1401 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1402 DIHEDRAL NH2 CC CT1 CT1 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1403 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1404 DIHEDRAL NH2 CC CT1 CT2 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1405 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1406 DIHEDRAL NH2 CC CT1 CT3 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1407 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1408 DIHEDRAL NH2 CC CT1 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1409 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1410 DIHEDRAL NH2 CC CT1 NH1 .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1411 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1412 DIHEDRAL NH2 CC CT2 HA .00 {SD=999999.000} 3 180.0000 ! ALLOW POL 1413 ! adm jr., 8/13/90 acetamide geometry and vibrations 1414 DIHEDRAL NH2 CC CT2 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1415 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1416 DIHEDRAL NH2 CC CT2 NH1 .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1417 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1418 DIHEDRAL NH3 CT1 C N .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1419 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1420 DIHEDRAL NH3 CT1 C NH1 .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1421 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1422 DIHEDRAL NH3 CT1 CC NH2 .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1423 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1424 DIHEDRAL NH3 CT2 C N .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1425 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1426 DIHEDRAL NH3 CT2 C NH1 .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1427 ! adm jr. 3/24/92, for PRES GLYP 1428 DIHEDRAL NH3 CT2 CC NH2 .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1429 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1430 DIHEDRAL NP CP1 C N .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1431 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1432 DIHEDRAL NP CP1 C NH1 .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1433 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1434 DIHEDRAL NP CP1 CC NH2 .40 {SD= .860} 1 .0000 ! ALLOW PEP PRO 1435 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1436 DIHEDRAL NR1 CPH1 CPH1 CT2 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1437 ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA 1438 DIHEDRAL NR1 CPH1 CPH1 CT3 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1439 ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA 1440 DIHEDRAL NR1 CPH1 CPH1 HR3 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1441 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1442 DIHEDRAL NR1 CPH1 CT2 CT1 .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1443 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1444 DIHEDRAL NR1 CPH1 CT2 CT2 .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1445 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1446 DIHEDRAL NR1 CPH1 CT2 CT3 .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1447 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1448 DIHEDRAL NR1 CPH1 CT2 HA .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1449 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1450 DIHEDRAL NR1 CPH1 CT3 HA .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1451 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1452 DIHEDRAL NR1 CPH2 NR2 CPH1 14.00 {SD= .145} 2 180.0000 ! ALLOW ARO 1453 ! his, ADM JR., 7/20/89 1454 DIHEDRAL NR2 CPH1 CPH1 CT2 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1455 ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA 1456 DIHEDRAL NR2 CPH1 CPH1 CT3 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1457 ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA 1458 DIHEDRAL NR2 CPH1 CPH1 HR3 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1459 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1460 DIHEDRAL NR2 CPH1 CPH1 NR1 14.00 {SD= .145} 2 180.0000 ! ALLOW ARO 1461 ! his, ADM JR., 7/20/89 1462 DIHEDRAL NR2 CPH1 CT2 CT1 .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1463 ! HIS CB-CG TORSION, 1464 DIHEDRAL NR2 CPH1 CT2 CT2 .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1465 ! HIS CB-CG TORSION, 1466 DIHEDRAL NR2 CPH1 CT2 CT3 .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1467 ! HIS CB-CG TORSION, 1468 DIHEDRAL NR2 CPH1 CT2 HA .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1469 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1470 DIHEDRAL NR2 CPH1 CT3 HA .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1471 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1472 DIHEDRAL NR2 CPH2 NR1 CPH1 14.00 {SD= .145} 2 180.0000 ! ALLOW ARO 1473 ! his, ADM JR., 7/20/89 1474 DIHEDRAL NR2 CPH2 NR1 H 1.00 {SD= .544} 2 180.0000 ! ALLOW ARO 1475 ! his, ADM JR., 7/20/89 1476 DIHEDRAL NR3 CPH1 CPH1 CT2 2.50 {SD= .344} 2 180.0000 ! ALLOW ARO 1477 ! his, adm jr., 6/27/90 1478 DIHEDRAL NR3 CPH1 CPH1 CT3 2.50 {SD= .344} 2 180.0000 ! ALLOW ARO 1479 ! his, adm jr., 6/27/90 1480 DIHEDRAL NR3 CPH1 CPH1 HR1 2.50 {SD= .344} 2 180.0000 ! ALLOW ARO 1481 ! his, adm jr., 6/27/90 1482 DIHEDRAL NR3 CPH1 CPH1 NR3 12.00 {SD= .157} 2 180.0000 ! ALLOW ARO 1483 ! his, adm jr., 6/27/90 1484 DIHEDRAL NR3 CPH1 CT2 CT1 .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1485 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1486 DIHEDRAL NR3 CPH1 CT2 CT2 .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1487 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1488 DIHEDRAL NR3 CPH1 CT2 CT3 .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1489 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1490 DIHEDRAL NR3 CPH1 CT2 HA .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1491 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1492 DIHEDRAL NR3 CPH1 CT3 HA .19 {SD= 1.248} 3 .0000 ! ALLOW ARO 1493 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1494 DIHEDRAL NR3 CPH2 NR3 CPH1 12.00 {SD= .157} 2 180.0000 ! ALLOW ARO 1495 ! his, ADM JR., 7/20/89 1496 DIHEDRAL NR3 CPH2 NR3 H 1.40 {SD= .460} 2 180.0000 ! ALLOW ARO 1497 ! his, adm jr., 6/27/90 1498 DIHEDRAL NY CA CY CPT 4.00 {SD= .272} 2 180.0000 ! ALLOW ARO 1499 ! JWK 05/14/91 fit to indole 1500 DIHEDRAL NY CA CY CT2 3.50 {SD= .291} 2 180.0000 ! ALLOW ARO 1501 ! JWK 1502 DIHEDRAL NY CA CY HA 3.50 {SD= .291} 2 180.0000 ! ALLOW ARO 1503 ! JWK 09/05/89 1504 DIHEDRAL NY CA CY HP 3.50 {SD= .291} 2 180.0000 ! ALLOW ARO 1505 ! JWK indole 05/14/91 1506 DIHEDRAL NY CPT CA CA 2.80 {SD= .325} 2 180.0000 ! ALLOW ARO 1507 ! JWK 05/14/91 fit to indole 1508 DIHEDRAL NY CPT CA HA 4.00 {SD= .272} 2 180.0000 ! ALLOW ARO 1509 ! JWK 09/05/89 1510 DIHEDRAL NY CPT CA HP 3.00 {SD= .314} 2 180.0000 ! ALLOW ARO 1511 ! JWK 05/14/91 fit to indole 1512 DIHEDRAL NY CPT CPT CA 10.00 {SD= .172} 2 180.0000 ! ALLOW ARO 1513 ! JWK 05/14/91 fit to indole 1514 DIHEDRAL NY CPT CPT CY 5.00 {SD= .243} 2 180.0000 ! ALLOW ARO 1515 ! JWK 05/14/91 fit to indole 1516 DIHEDRAL O C CP1 CP2 .40 {SD= .860} 1 180.0000 ! ALLOW PEP PRO 1517 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1518 DIHEDRAL O C CP1 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1519 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1520 DIHEDRAL O C CP1 N .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1521 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1522 DIHEDRAL O C CP1 NP .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1523 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1524 DIHEDRAL O C CT1 CT1 .40 {SD= .860} 1 180.0000 ! ALLOW PEP 1525 ! Alanine Dipeptide Relative Minimum ab initio Energies (LK) 1526 DIHEDRAL O C CT1 CT2 .40 {SD= .860} 1 180.0000 ! ALLOW PEP 1527 ! Alanine Dipeptide Relative Minimum ab initio Energies (LK) 1528 DIHEDRAL O C CT1 CT3 .40 {SD= .860} 1 180.0000 ! ALLOW PEP 1529 ! Alanine Dipeptide Relative Minimum ab initio Energies (LK) 1530 DIHEDRAL O C CT1 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1531 ! Alanine Dipeptide ab initio calc's (LK) 1532 DIHEDRAL O C CT1 NH1 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1533 ! Alanine Dipeptide ab initio calc's (LK) 1534 DIHEDRAL O C CT1 NH3 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1535 ! Backbone parameter set made complete RLD 8/8/90 1536 DIHEDRAL O C CT2 HA .00 {SD=999999.000} 3 180.0000 ! ALLOW POL 1537 ! adm jr., 8/13/90 acetamide geometry and vibrations 1538 DIHEDRAL O C CT2 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1539 ! Alanine Dipeptide ab initio calc's (LK) 1540 DIHEDRAL O C CT2 NH1 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP 1541 ! Alanine Dipeptide ab initio calc's (LK) 1542 DIHEDRAL O C CT2 NH3 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1543 ! Backbone parameter set made complete RLD 8/8/90 1544 DIHEDRAL O C CT3 HA .00 {SD=999999.000} 3 180.0000 ! ALLOW POL 1545 ! adm jr., 8/13/90 acetamide geometry and vibrations 1546 DIHEDRAL O C N CP1 MULTIPLE= 2 3.25 2 180.0000 ! ALLOW PRO 1547 .60 4 .0000 ! ALLOW PRO 1548 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1549 DIHEDRAL O C N CP3 MULTIPLE= 2 3.25 2 180.0000 ! ALLOW PRO 1550 .60 4 .0000 ! ALLOW PRO 1551 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1552 DIHEDRAL O C NH1 CT1 2.50 {SD= .344} 2 180.0000 ! ALLOW PEP 1553 ! Gives appropriate NMA cis/trans barrier. (LK) 1554 DIHEDRAL O C NH1 CT2 2.50 {SD= .344} 2 180.0000 ! ALLOW PEP 1555 ! Gives appropriate NMA cis/trans barrier. (LK) 1556 DIHEDRAL O C NH1 CT3 2.50 {SD= .344} 2 180.0000 ! ALLOW PEP 1557 ! Gives appropriate NMA cis/trans barrier. (LK) 1558 DIHEDRAL O C NH1 H 2.50 {SD= .344} 2 180.0000 ! ALLOW PEP 1559 ! Gives appropriate NMA cis/trans barrier. (LK) 1560 DIHEDRAL O CC CP1 CP2 .40 {SD= .860} 1 180.0000 ! ALLOW PEP PRO 1561 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1562 DIHEDRAL O CC CP1 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1563 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1564 DIHEDRAL O CC CP1 N .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1565 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1566 DIHEDRAL O CC CP1 NP .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1567 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1568 DIHEDRAL O CC CT1 CT1 .40 {SD= .860} 1 180.0000 ! ALLOW PEP PRO 1569 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1570 DIHEDRAL O CC CT1 CT2 .40 {SD= .860} 1 180.0000 ! ALLOW PEP PRO 1571 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1572 DIHEDRAL O CC CT1 CT3 .40 {SD= .860} 1 180.0000 ! ALLOW PEP PRO 1573 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1574 DIHEDRAL O CC CT1 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1575 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1576 DIHEDRAL O CC CT1 NH1 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1577 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1578 DIHEDRAL O CC CT1 NH3 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1579 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1580 DIHEDRAL O CC CT2 HA .00 {SD=999999.000} 3 180.0000 ! ALLOW POL 1581 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 1582 DIHEDRAL O CC CT2 HB .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1583 ! for Acetyl-proline RLD 5/1/91 1584 DIHEDRAL O CC CT2 NH1 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1585 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1586 DIHEDRAL O CC CT2 NH3 .00 {SD=999999.000} 1 .0000 ! ALLOW PEP PRO 1587 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1588 DIHEDRAL O CC NH2 H 1.40 {SD= .460} 2 180.0000 ! ALLOW PEP POL ARO PRO 1589 ! adm jr. 4/10/91, acetamide update 1590 DIHEDRAL OB CD OS CT2 MULTIPLE= 2 .96 1 180.0000 ! ALLOW PEP POL 1591 3.85 2 180.0000 ! ALLOW PEP POL 1592 ! adm jr. 4/05/91, for PRES CT1 from methyl acetate 1593 ! adm jr. 3/19/92, from lipid methyl acetate 1594 DIHEDRAL OB CD OS CT3 MULTIPLE= 2 .96 1 180.0000 ! ALLOW PEP POL 1595 3.85 2 180.0000 ! ALLOW PEP POL 1596 ! adm jr. 4/05/91, for PRES CT1 from methyl acetate 1597 ! adm jr. 3/19/92, from lipid methyl acetate 1598 DIHEDRAL OC CA CA CA 3.10 {SD= .309} 2 180.0000 ! ALLOW ARO 1599 ! adm jr. 8/27/91, phenoxide 1600 DIHEDRAL OC CA CA HP 4.20 {SD= .266} 2 180.0000 ! ALLOW ARO 1601 ! adm jr. 8/27/91, phenoxide 1602 DIHEDRAL OC CC CP1 CP2 .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO POL 1603 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1604 DIHEDRAL OC CC CP1 HB .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO POL 1605 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1606 DIHEDRAL OC CC CP1 N .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO POL 1607 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1608 DIHEDRAL OC CC CP1 NP .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO POL 1609 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1610 DIHEDRAL OC CC CT1 CT1 .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO 1611 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1612 DIHEDRAL OC CC CT1 CT2 .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO 1613 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1614 DIHEDRAL OC CC CT1 CT3 .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO 1615 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1616 DIHEDRAL OC CC CT1 HB .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO 1617 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1618 DIHEDRAL OC CC CT1 NH1 .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO 1619 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1620 DIHEDRAL OC CC CT1 NH3 .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO 1621 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1622 DIHEDRAL OC CC CT2 HB .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO 1623 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1624 DIHEDRAL OC CC CT2 NH1 .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO 1625 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1626 DIHEDRAL OC CC CT2 NH3 .16 {SD= 1.360} 3 .0000 ! ALLOW PEP PRO 1627 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1628 DIHEDRAL OH1 CA CA CA 3.10 {SD= .309} 2 180.0000 ! ALLOW ARO 1629 ! JES 8/25/89 phenol 1630 DIHEDRAL OH1 CA CA HP 4.20 {SD= .266} 2 180.0000 ! ALLOW ARO 1631 ! JES 8/25/89 phenol 1632 DIHEDRAL S CT2 CT2 HA .01 {SD= 5.441} 3 .0000 ! ALLOW ALI SUL ION 1633 ! DTN 8/24/90 1634 DIHEDRAL SM CT2 CT2 HA .01 {SD= 5.441} 3 .0000 ! ALLOW ALI SUL ION 1635 ! DTN 8/24/90 1636 DIHEDRAL SM SM CT2 CT1 .31 {SD= .977} 3 .0000 ! ALLOW SUL ALI 1637 ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 1638 DIHEDRAL SM SM CT2 CT2 .31 {SD= .977} 3 .0000 ! ALLOW SUL ALI 1639 ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 1640 DIHEDRAL SM SM CT2 HA .16 {SD= 1.369} 3 .0000 ! ALLOW ALI SUL ION 1641 ! expt. dimethyldisulfide, 3/26/92 (FL) 1642 DIHEDRAL SM SM CT3 HA .16 {SD= 1.369} 3 .0000 ! ALLOW ALI SUL ION 1643 ! expt. dimethyldisulfide, 3/26/92 (FL) 1644 DIHEDRAL SS CS CT3 HA .15 {SD= 1.405} 3 .0000 ! ALLOW SUL 1645 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 1646 DIHEDRAL X C C X 4.00 {SD= .272} 2 180.0000 ! ALLOW HEM 1647 ! Heme (6-liganded): substituents (KK 05/13/91) 1648 DIHEDRAL X C NC2 X 2.25 {SD= .363} 2 180.0000 ! ALLOW PEP POL ARO 1649 ! 9.0->2.25 GUANIDINIUM (KK) 1650 DIHEDRAL X CD OH1 X 2.05 {SD= .380} 2 180.0000 ! ALLOW PEP POL ARO ALC 1651 ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier 1652 DIHEDRAL X CD OS X 2.05 {SD= .380} 2 180.0000 ! ALLOW PEP POL 1653 ! adm jr. 3/19/92, from lipid methyl acetate 1654 DIHEDRAL X CP1 CC X .00 {SD=999999.000} 6 180.0000 ! ALLOW POL PEP 1655 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1656 DIHEDRAL X CP1 CD X .00 {SD=999999.000} 6 180.0000 ! ALLOW POL PEP 1657 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1658 DIHEDRAL X CP1 CP2 X .14 {SD= 1.454} 3 .0000 ! ALLOW PRO 1659 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1660 DIHEDRAL X CP2 CP2 X .16 {SD= 1.360} 3 .0000 ! ALLOW PRO 1661 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1662 DIHEDRAL X CP3 CP2 X .14 {SD= 1.454} 3 .0000 ! ALLOW PRO 1663 ! 6-31g* AcProNH2 and ProNH2, changed RLD 12/11/92 1664 DIHEDRAL X CPA CPB X .00 {SD=999999.000} 2 .0000 ! ALLOW HEM 1665 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 1666 DIHEDRAL X CPA CPM X .00 {SD=999999.000} 2 .0000 ! ALLOW HEM 1667 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 1668 DIHEDRAL X CPB C X 3.00 {SD= .314} 2 180.0000 ! ALLOW HEM 1669 ! Heme (6-liganded): substituents (KK 05/13/91) 1670 DIHEDRAL X CPB CPB X .00 {SD=999999.000} 2 .0000 ! ALLOW HEM 1671 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 1672 DIHEDRAL X CPB CT2 X .00 {SD=999999.000} 6 .0000 ! ALLOW HEM 1673 ! Heme (6-liganded): substituents (KK 05/13/91) 1674 DIHEDRAL X CPB CT3 X .00 {SD=999999.000} 6 .0000 ! ALLOW HEM 1675 ! Heme (6-liganded): substituents (KK 05/13/91) 1676 DIHEDRAL X CPT CPT X .00 {SD=999999.000} 2 180.0000 ! ALLOW ARO 1677 ! JWK indole 05/14/91 1678 DIHEDRAL X CT1 CC X .05 {SD= 2.433} 6 180.0000 ! ALLOW POL PEP 1679 ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) 1680 DIHEDRAL X CT1 CD X .00 {SD=999999.000} 6 180.0000 ! ALLOW POL PEP 1681 ! adm jr. 3/19/92, from lipid methyl acetate 1682 DIHEDRAL X CT1 CT1 X .20 {SD= 1.217} 3 .0000 ! ALLOW ALI 1683 ! alkane update, adm jr., 3/2/92 1684 DIHEDRAL X CT1 CT2 X .20 {SD= 1.217} 3 .0000 ! ALLOW ALI 1685 ! alkane update, adm jr., 3/2/92 1686 DIHEDRAL X CT1 CT3 X .20 {SD= 1.217} 3 .0000 ! ALLOW ALI 1687 ! alkane update, adm jr., 3/2/92 1688 DIHEDRAL X CT1 NH3 X .10 {SD= 1.721} 3 .0000 ! ALLOW ALI POL 1689 ! 0.715->0.10 METHYLAMMONIUM (KK) 1690 DIHEDRAL X CT1 OH1 X .14 {SD= 1.454} 3 .0000 ! ALLOW ALI ALC ARO 1691 ! EMB 11/21/89 methanol vib fit 1692 DIHEDRAL X CT1 OS X -.10 {SD=999999.000} 3 .0000 ! ALLOW PEP POL 1693 ! adm jr. 3/19/92, from lipid methyl acetate 1694 DIHEDRAL X CT2 CA X .00 {SD=999999.000} 6 .0000 ! ALLOW ALI ARO 1695 ! toluene, adm jr., 3/7/92 1696 DIHEDRAL X CT2 CC X .05 {SD= 2.433} 6 180.0000 ! ALLOW POL PEP 1697 ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) 1698 DIHEDRAL X CT2 CD X .00 {SD=999999.000} 6 180.0000 ! ALLOW POL PEP 1699 ! adm jr. 3/19/92, from lipid methyl acetate 1700 DIHEDRAL X CT2 CT2 X .20 {SD= 1.232} 3 .0000 ! ALLOW ALI 1701 ! alkane update, adm jr., 3/2/92 1702 DIHEDRAL X CT2 CT3 X .16 {SD= 1.360} 3 .0000 ! ALLOW ALI 1703 ! rotation barrier in Ethane (SF) 1704 DIHEDRAL X CT2 NC2 X .00 {SD=999999.000} 6 180.0000 ! ALLOW ALI POL 1705 ! methylguanidinium, adm jr., 3/26/92 1706 DIHEDRAL X CT2 NH3 X .10 {SD= 1.721} 3 .0000 ! ALLOW ALI POL 1707 ! 0.715->0.10 METHYLAMMONIUM (KK) 1708 DIHEDRAL X CT2 OH1 X .14 {SD= 1.454} 3 .0000 ! ALLOW ALI ALC ARO 1709 ! EMB 11/21/89 methanol vib fit 1710 DIHEDRAL X CT2 OS X -.10 {SD=999999.000} 3 .0000 ! ALLOW PEP POL 1711 ! adm jr. 3/19/92, from lipid methyl acetate 1712 DIHEDRAL X CT3 CA X .00 {SD=999999.000} 6 .0000 ! ALLOW ALI ARO 1713 ! toluene, adm jr., 3/7/92 1714 DIHEDRAL X CT3 CC X .05 {SD= 2.433} 6 180.0000 ! ALLOW POL PEP 1715 ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) 1716 DIHEDRAL X CT3 CD X .00 {SD=999999.000} 6 180.0000 ! ALLOW POL PEP 1717 ! adm jr. 3/19/92, from lipid methyl acetate 1718 DIHEDRAL X CT3 CT3 X .15 {SD= 1.382} 3 .0000 ! ALLOW ALI 1719 ! alkane update, adm jr., 3/2/92 1720 DIHEDRAL X CT3 NC2 X .00 {SD=999999.000} 6 180.0000 ! ALLOW ALI POL 1721 ! methylguanidinium, adm jr., 3/26/92 1722 DIHEDRAL X CT3 NH2 X .11 {SD= 1.641} 3 .0000 ! ALLOW POL 1723 ! methylamine geom/freq, adm jr., 6/2/92 1724 DIHEDRAL X CT3 NH3 X .09 {SD= 1.814} 3 .0000 ! ALLOW ALI POL 1725 ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92 1726 DIHEDRAL X CT3 OH1 X .14 {SD= 1.454} 3 .0000 ! ALLOW ALI ALC ARO 1727 ! EMB 11/21/89 methanol vib fit 1728 DIHEDRAL X CT3 OS X -.10 {SD=999999.000} 3 .0000 ! ALLOW PEP POL 1729 ! adm jr. 3/19/92, from lipid methyl acetate 1730 DIHEDRAL X FE CM X .05 {SD= 2.433} 4 .0000 ! ALLOW HEM 1731 ! Heme (6-liganded): ligands (KK 05/13/91) 1732 DIHEDRAL X FE NPH X .00 {SD=999999.000} 2 .0000 ! ALLOW HEM 1733 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 1734 DIHEDRAL X FE OM X .00 {SD=999999.000} 4 .0000 ! ALLOW HEM 1735 ! Heme (6-liganded): ligands (KK 05/13/91) 1736 DIHEDRAL X NPH CPA X .00 {SD=999999.000} 2 .0000 ! ALLOW HEM 1737 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 1738 1739 IMPROPER CPB CPA NPH CPA 20.80 {SD= .119} 0 .0000 ! ALLOW HEM 1740 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1741 IMPROPER CPB X X C 90.00 {SD= .057} 0 .0000 ! ALLOW HEM 1742 ! Heme (6-liganded): substituents (KK 05/13/91) 1743 IMPROPER CT2 X X CPB 90.00 {SD= .057} 0 .0000 ! ALLOW HEM 1744 ! Heme (6-liganded): substituents (KK 05/13/91) 1745 IMPROPER CT3 X X CPB 90.00 {SD= .057} 0 .0000 ! ALLOW HEM 1746 ! Heme (6-liganded): substituents (KK 05/13/91) 1747 IMPROPER HA C C HA 20.00 {SD= .122} 0 .0000 ! ALLOW PEP POL ARO 1748 ! Heme vinyl substituent (KK, from propene (JCS)) 1749 IMPROPER HA CPA CPA CPM 29.40 {SD= .100} 0 .0000 ! ALLOW HEM 1750 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1751 IMPROPER HA CPB C C 20.00 {SD= .122} 0 .0000 ! ALLOW HEM ARO 1752 ! Heme (6-liganded): substituents (KK 05/13/91) 1753 IMPROPER HA HA C C 20.00 {SD= .122} 0 180.0000 ! ALLOW PEP POL ARO 1754 ! Heme vinyl substituent (KK, from propene (JCS)) 1755 IMPROPER HR1 NR1 NR2 CPH2 .50 {SD= .770} 0 .0000 ! ALLOW ARO 1756 ! his, adm jr., 7/05/90 1757 IMPROPER HR1 NR2 NR1 CPH2 .50 {SD= .770} 0 .0000 ! ALLOW ARO 1758 ! his, adm jr., 7/05/90 1759 IMPROPER HR3 CPH1 NR1 CPH1 .50 {SD= .770} 0 .0000 ! ALLOW ARO 1760 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1761 IMPROPER HR3 CPH1 NR2 CPH1 .50 {SD= .770} 0 .0000 ! ALLOW ARO 1762 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1763 IMPROPER HR3 CPH1 NR3 CPH1 1.00 {SD= .544} 0 .0000 ! ALLOW ARO 1764 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1765 IMPROPER HR3 NR1 CPH1 CPH1 .50 {SD= .770} 0 .0000 ! ALLOW ARO 1766 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1767 IMPROPER HR3 NR2 CPH1 CPH1 .50 {SD= .770} 0 .0000 ! ALLOW ARO 1768 ! adm jr., 3/24/92, old aliphatic H VDW params for HIS 1769 IMPROPER N C CP1 CP3 .00 {SD=999999.000} 0 .0000 ! ALLOW PRO 1770 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1771 IMPROPER NC2 X X C 40.00 {SD= .086} 0 .0000 ! ALLOW PEP POL ARO 1772 ! 5.75->40.0 GUANIDINIUM (KK) 1773 IMPROPER NH1 X X H 20.00 {SD= .122} 0 .0000 ! ALLOW PEP POL ARO 1774 ! NMA Vibrational Modes (LK) 1775 IMPROPER NH2 X X H 4.00 {SD= .272} 0 .0000 ! ALLOW POL 1776 ! adm jr., 8/13/90 acetamide geometry and vibrations 1777 IMPROPER NPH CPA CPA FE 137.40 {SD= .046} 0 .0000 ! ALLOW HEM 1778 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1779 IMPROPER NPH CPA CPB CPB 40.60 {SD= .085} 0 .0000 ! ALLOW HEM 1780 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1781 IMPROPER NPH CPA CPM CPA 18.30 {SD= .127} 0 .0000 ! ALLOW HEM 1782 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1783 IMPROPER NPH CPM CPB CPA 32.70 {SD= .095} 0 .0000 ! ALLOW HEM 1784 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1785 IMPROPER NR1 CPH1 CPH2 H .45 {SD= .811} 0 .0000 ! ALLOW ARO 1786 ! his, adm jr., 7/05/90 1787 IMPROPER NR1 CPH2 CPH1 H .45 {SD= .811} 0 .0000 ! ALLOW ARO 1788 ! his, adm jr., 7/05/90 1789 IMPROPER NR3 CPH1 CPH2 H 1.20 {SD= .497} 0 .0000 ! ALLOW ARO 1790 ! his, adm jr., 6/27/90 1791 IMPROPER NR3 CPH2 CPH1 H 1.20 {SD= .497} 0 .0000 ! ALLOW ARO 1792 ! his, adm jr., 6/27/90 1793 IMPROPER NY CA CY CPT 100.00 {SD= .054} 0 .0000 ! ALLOW ARO 1794 !adm jr., 5/15/91, indole 3-21G HE1 out-of-plane surf. 1795 IMPROPER O CP1 NH2 CC 45.00 {SD= .081} 0 .0000 ! ALLOW PEP POL PRO 1796 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1797 IMPROPER O CT1 NH2 CC 45.00 {SD= .081} 0 .0000 ! ALLOW PEP POL 1798 ! adm jr., 8/13/90 acetamide geometry and vibrations 1799 IMPROPER O CT2 NH2 CC 45.00 {SD= .081} 0 .0000 ! ALLOW PEP POL 1800 ! adm jr., 8/13/90 acetamide geometry and vibrations 1801 IMPROPER O CT3 NH2 CC 45.00 {SD= .081} 0 .0000 ! ALLOW PEP POL 1802 ! adm jr., 8/13/90 acetamide geometry and vibrations 1803 IMPROPER O HA NH2 CC 45.00 {SD= .081} 0 .0000 ! ALLOW PEP POL PRO 1804 ! adm jr., 5/13/91, formamide geometry and vibrations 1805 IMPROPER O N CT2 CC 120.00 {SD= .050} 0 .0000 ! ALLOW PEP POL PRO 1806 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1807 IMPROPER O NH2 CP1 CC 45.00 {SD= .081} 0 .0000 ! ALLOW PEP POL PRO 1808 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 1809 IMPROPER O NH2 CT1 CC 45.00 {SD= .081} 0 .0000 ! ALLOW PEP POL 1810 ! adm jr., 8/13/90 acetamide geometry and vibrations 1811 IMPROPER O NH2 CT2 CC 45.00 {SD= .081} 0 .0000 ! ALLOW PEP POL 1812 ! adm jr., 8/13/90 acetamide geometry and vibrations 1813 IMPROPER O NH2 CT3 CC 45.00 {SD= .081} 0 .0000 ! ALLOW PEP POL 1814 ! adm jr., 8/13/90 acetamide geometry and vibrations 1815 IMPROPER O NH2 HA CC 45.00 {SD= .081} 0 .0000 ! ALLOW PEP POL 1816 ! adm jr., 5/13/91, formamide geometry and vibrations 1817 IMPROPER O X X C 120.00 {SD= .050} 0 .0000 ! ALLOW PEP POL ARO 1818 ! NMA Vibrational Modes (LK) 1819 IMPROPER OB X X CD 100.00 {SD= .054} 0 .0000 ! ALLOW ALC ARO POL 1820 ! adm jr., 10/17/90, acetic acid vibrations 1821 IMPROPER OC X X CC 96.00 {SD= .056} 0 .0000 ! ALLOW PEP POL ARO ION 1822 ! 90.0->96.0 acetate, single impr (KK) 1823 1824 NBONDS 1825 1826! -----NONBONDED-LIST-OPTIONS------------------------------- 1827 CUTNB= 13.000 TOLERANCE= .500 WMIN= 1.500 ATOM 1828 INHIBIT= .250 1829! -----ELECTROSTATIC OPTIONS-------------------------------- 1830 EPS= 1.000 E14FAC= 1.000 CDIELECTRIC SHIFT 1831! -----VAN DER WAALS OPTIONS-------------------------------- 1832 VSWITCH 1833! -----SWITCHING /SHIFTING PARAMETERS----------------------- 1834 CTONNB= 10.000 CTOFNB= 12.000 1835! -----EXCLUSION LIST OPTIONS------------------------------- 1836 NBXMOD= 5 1837! ---------------------------------------------------------- 1838 1839 END 1840 1841 ! EPS SIGMA EPS(1:4) SIGMA(1:4) 1842 1843 NONBONDED C .1100 4.0090 .1100 4.0090 ! ALLOW PEP POL ARO 1844 ! NMA nonbond and solvent properties, adm jr., 2/3/92 1845 NONBONDED CA .0700 3.5501 .0700 3.5501 ! ALLOW ARO 1846 ! benzene (JES) 1847 NONBONDED CAL .1200 3.0469 .1200 3.0469 ! ALLOW ION 1848 ! optimized before july 89, and need polarization term (BP) 1849 NONBONDED CC .0700 3.5636 .0700 3.5636 ! ALLOW PEP POL ARO 1850 ! adm jr. 3/3/92, acetic acid heat of solvation 1851 NONBONDED CD .0700 3.5636 .0700 3.5636 ! ALLOW POL 1852 ! adm jr. 3/19/92, acetate a.i. and dH of solvation 1853 NONBONDED CM .1100 3.7418 .1100 3.7418 ! ALLOW HEM 1854 ! Heme (6-liganded): CO ligand carbon (KK 05/13/91) 1855 NONBONDED CP1 .0200 4.0536 .0100 3.3854 ! ALLOW ALI 1856 ! alkane update, adm jr., 3/2/92 1857 NONBONDED CP2 .0550 3.8754 .0100 3.3854 ! ALLOW ALI 1858 ! alkane update, adm jr., 3/2/92 1859 NONBONDED CP3 .0550 3.8754 .0100 3.3854 ! ALLOW ALI 1860 ! alkane update, adm jr., 3/2/92 1861 NONBONDED CPA .0900 3.2072 .0900 3.2072 ! ALLOW HEM 1862 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1863 NONBONDED CPB .0900 3.2072 .0900 3.2072 ! ALLOW HEM 1864 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1865 NONBONDED CPH1 .0500 3.2072 .0500 3.2072 ! ALLOW ARO 1866 ! adm jr., 10/23/91, imidazole solvation and sublimation 1867 NONBONDED CPH2 .0500 3.2072 .0500 3.2072 ! ALLOW ARO 1868 ! adm jr., 10/23/91, imidazole solvation and sublimation 1869 NONBONDED CPM .0900 3.2072 .0900 3.2072 ! ALLOW HEM 1870 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1871 NONBONDED CPT .0900 3.2072 .0900 3.3854 ! ALLOW ARO 1872 ! benzene (JES) 1873 NONBONDED CS .1100 3.9200 .1100 3.9200 ! ALLOW SUL 1874 ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 1875 NONBONDED CT1 .0200 4.0536 .0100 3.3854 ! ALLOW ALI 1876 ! isobutane pure solvent properties, adm jr, 2/3/92 1877 NONBONDED CT2 .0550 3.8754 .0100 3.3854 ! ALLOW ALI 1878 ! propane pure solvent properties, adm jr, 2/3/92 1879 NONBONDED CT3 .0800 3.6705 .0100 3.3854 ! ALLOW ALI 1880 ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 1881 NONBONDED CY .0700 3.5501 .0700 3.5501 ! ALLOW ARO 1882 ! TRP, JWK 08/29/89 1883 NONBONDED FE .0001 1.1582 .0001 1.1582 ! ALLOW HEM 1884 ! Heme (6-liganded): Iron atom (KK 05/13/91) 1885 ! changed by adm jr.: .0000 to .0001 1886 NONBONDED H .0460 .4000 .0460 .4000 ! ALLOW PEP POL SUL ARO ALC 1887 ! same as TIP3P hydrogen, adm jr., 7/20/89 1888 NONBONDED HA .0220 2.3520 .0220 2.3520 ! ALLOW PEP ALI POL SUL ARO PRO ALC 1889 ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 1890 NONBONDED HB .0220 2.3520 .0220 2.3520 ! ALLOW PEP ALI POL SUL ARO PRO ALC 1891 ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 1892 NONBONDED HC .0460 .4000 .0460 .4000 ! ALLOW POL 1893 ! new, small polar Hydrogen, see also adm jr. JG 8/27/89 1894 NONBONDED HP .0300 2.4200 .0300 2.4200 ! ALLOW ARO 1895 ! JES 8/25/89 values from Jorgensen fit to hydration energy 1896 NONBONDED HR1 .0460 1.6036 .0460 1.6036 ! ALLOW ARO 1897 ! adm jr., 6/27/90, his 1898 NONBONDED HR2 .0460 1.2473 .0460 1.2473 ! ALLOW ARO 1899 ! adm jr., 6/27/90, his 1900 NONBONDED HR3 .0078 2.6157 .0078 2.6157 ! ALLOW ARO 1901 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1902 NONBONDED HS .1000 .8018 .1000 .8018 ! ALLOW SUL 1903 ! methanethiol pure solvent, adm jr., 6/22/92 1904 NONBONDED HT .0460 .4000 .0460 .4000 ! ALLOW WAT 1905 !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete 1906 NONBONDED N .2000 3.2963 .2000 3.2963 ! ALLOW PRO 1907 ! ALL NITROGENS NOW IDENTICAL, ADM JR., 10/3/89 1908 NONBONDED NC2 .2000 3.2963 .2000 3.2963 ! ALLOW POL 1909 ! JG 8/27/89; note: NH1 in ARG was changed to NC2. 1910 NONBONDED NH1 .2000 3.2963 .2000 2.7618 ! ALLOW PEP POL ARO 1911 ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) 1912 NONBONDED NH2 .2000 3.2963 .2000 3.2963 ! ALLOW POL 1913 ! adm jr. 1914 NONBONDED NH3 .2000 3.2963 .2000 3.2963 ! ALLOW POL 1915 ! adm jr. 1916 NONBONDED NP .2000 3.2963 .2000 3.2963 ! ALLOW PRO 1917 ! N-terminal proline; from 6-31g* +ProNH2 RLD 9/28/90 1918 NONBONDED NPH .2000 3.2963 .2000 3.2963 ! ALLOW HEM 1919 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 1920 NONBONDED NR1 .2000 3.2963 .2000 3.2963 ! ALLOW ARO 1921 ! His, adm jr., 9/4/89 1922 NONBONDED NR2 .2000 3.2963 .2000 3.2963 ! ALLOW ARO 1923 ! His, adm jr., 9/4/89 1924 NONBONDED NR3 .2000 3.2963 .2000 3.2963 ! ALLOW ARO 1925 ! His, adm jr., 9/4/89 1926 NONBONDED NY .2000 3.2963 .2000 3.2963 ! ALLOW ARO 1927 ! trp, JWK 1928 NONBONDED O .1200 3.0291 .1200 2.4945 ! ALLOW PEP POL 1929 ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) 1930 NONBONDED OB .1200 3.0291 .1200 2.4945 ! ALLOW PEP POL ARO 1931 ! adm jr., 10/17/90, acetic acid carbonyl O 1932 NONBONDED OC .1200 3.0291 .1200 3.0291 ! ALLOW POL ION 1933 ! JG 8/27/89 1934 NONBONDED OH1 .1521 3.1538 .1521 3.1538 ! ALLOW ALC ARO 1935 ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P) 1936 NONBONDED OM .1200 3.0291 .1200 3.0291 ! ALLOW HEM 1937 ! Heme (6-liganded): CO ligand oxygen (KK 05/13/91) 1938 NONBONDED OS .1521 3.1538 .1521 3.1538 ! ALLOW ALC ARO 1939 ! adm jr. 9/17/90, avoid O* wildcard 1940 NONBONDED OT .1521 3.1506 .1521 3.1506 ! ALLOW WAT 1941 !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete 1942 NONBONDED S .4500 3.5636 .4500 3.5636 ! ALLOW SUL ION 1943 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent 1944 NONBONDED SM .3800 3.5190 .3800 3.5190 ! ALLOW SUL ION 1945 ! adm jr., 3/3/92, dimethyldisulphide pure solvent 1946 NONBONDED SS .4700 3.9200 .4700 3.9200 ! ALLOW SUL 1947 ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 1948 NONBONDED ZN .2500 1.9422 .2500 1.9422 ! ALLOW ION 1949 ! RHS March 18, 1990 1950 1951! HBOND for analysis only 1952 1953! HBONDS 1954 1955! -----HYDROGEN-BOND-LIST-OPTIONS--------------------------- 1956! TOLERANCE= .500 1957! DCUTOFF= 7.50 DOFF= 6.50 DON= 5.50 1958! ACUTOFF=100.00 AOFF= 80.00 AON= 60.00 1959! ACCEPTOR= TRUE 1960 REXP= 6 AEXP= 4 HAEX= 0 AAEX= 0 1961! ---------------------------------------------------------- 1962! END 1963 1964 ! HBOND EMIN RMIN 1965 1966 HBOND N*+* N% .0000 3.0000 1967 HBOND O* N*+* .0000 2.9000 1968 HBOND OH* N% .0000 2.8500 1969 HBOND OH* O* .0000 2.7500 1970 HBOND S N% .0000 3.0000 1971 HBOND S O* .0000 2.9000 1972 1973 SET ECHO=TRUE END 1974 REMARKS Charmm parameter set for lipids v22 b4 1975 REMARKS FILENAME="parallh22x.lip" 1976 1977 SET ECHO=FALSE END 1978 1979 { \\\\\\\\\\ All-Hydrogen Lipid Parameter File //////////// 1980 \\\\\\\\\\\\\\\\\\ Developmental /////////////////////// 1981 Alexander D. MacKerell Jr. and Michael Schlenkrich 1982 Version 4.0, January, 1993 1983 All comments to ADM jr. bitnet:alex,tammy.harvard.edu 1984 telephone: 410-706-7442 1985 These files are a beta release; additional parameter development 1986 and testing may lead to alteration of the contents.} 1987 1988 BOND CTL3 CL 200.000 {SD= .038} 1.522 ! methyl acetate 1989 BOND CTL2 CL 200.000 {SD= .038} 1.522 ! methyl acetate 1990 BOND CTL1 CL 200.000 {SD= .038} 1.522 ! methyl acetate 1991 BOND OBL CL 750.000 {SD= .020} 1.220 ! methyl acetate 1992 BOND OSL CL 150.000 {SD= .044} 1.334 ! methyl acetate 1993 BOND OHL CL 230.000 {SD= .036} 1.400 ! methyl acetate 1994 BOND HOL OHL 545.000 {SD= .023} .960 ! acetic acid 1995 BOND CTL3 HAL 322.000 {SD= .030} 1.111 ! alkanes, 3/92 1996 BOND CTL2 HAL 309.000 {SD= .031} 1.111 ! alkanes, 3/92 1997 BOND CTL1 HAL 309.000 {SD= .031} 1.111 ! alkanes, 3/92 1998 BOND CTL3 OSL 340.000 {SD= .030} 1.430 ! phosphate 1999 BOND CTL2 OSL 340.000 {SD= .030} 1.430 ! phosphate 2000 BOND CTL1 OSL 340.000 {SD= .030} 1.430 ! phosphate 2001 BOND OSL PL 270.000 {SD= .033} 1.600 ! phosphate 2002 BOND O2L PL 580.000 {SD= .023} 1.480 ! phosphate 2003 BOND OHL PL 237.000 {SD= .035} 1.590 ! phosphate 2004 BOND NH3L HCL 410.000 {SD= .027} 1.040 ! ethanolamine 2005 BOND NH3L CTL2 261.000 {SD= .034} 1.510 ! ethanolamine 2006 BOND NTL CTL2 215.000 {SD= .037} 1.510 ! tetramethylammonium 2007 BOND NTL CTL3 215.000 {SD= .037} 1.510 ! tetramethylammonium 2008 BOND CTL3 HL 300.000 {SD= .031} 1.080 ! tetramethylammonium 2009 BOND CTL2 HL 300.000 {SD= .031} 1.080 ! tetramethylammonium 2010 BOND CTL1 CTL1 222.500 {SD= .036} 1.500 ! alkanes, 3/92 2011 BOND CTL1 CTL2 222.500 {SD= .036} 1.538 ! alkanes, 3/92 2012 BOND CTL1 CTL3 222.500 {SD= .036} 1.538 ! alkanes, 3/92 2013 BOND CTL2 CTL2 222.500 {SD= .036} 1.530 ! alkanes, 3/92 2014 BOND CTL2 CTL3 222.500 {SD= .036} 1.528 ! alkanes, 3/92 2015 BOND CTL3 CTL3 222.500 {SD= .036} 1.530 ! alkanes, 3/92 2016 BOND OHL CTL1 428.000 {SD= .026} 1.420 ! glycerol 2017 BOND OHL CTL2 428.000 {SD= .026} 1.420 ! glycerol 2018 BOND OHL CTL3 428.000 {SD= .026} 1.420 ! glycerol 2019 BOND SL O2L 540.000 {SD= .023} 1.448 ! methylsulfate 2020 BOND SL OSL 250.000 {SD= .034} 1.575 ! methylsulfate 2021 BOND HT HT .000 {SD=999999.000} 1.514 ! from TIPS3P geometry (for SHAKE w/PARAM) 2022 BOND HT OT 450.000 {SD= .026} .957 ! from TIPS3P geometry 2023 2024 ANGLE OBL CL CTL3 70.00 {SD= .065} 125.0000 UB 20.000 2.442 ! methyl acetate 2025 ANGLE OBL CL CTL2 70.00 {SD= .065} 125.0000 UB 20.000 2.442 ! methyl acetate 2026 ANGLE OBL CL CTL1 70.00 {SD= .065} 125.0000 UB 20.000 2.442 ! methyl acetate 2027 ANGLE OSL CL OBL 90.00 {SD= .057} 125.9000 UB 160.000 2.258 ! acetic acid 2028 ANGLE CL OSL CTL1 40.00 {SD= .086} 109.6000 UB 30.000 2.265 ! methyl acetate 2029 ANGLE CL OSL CTL2 40.00 {SD= .086} 109.6000 UB 30.000 2.265 ! methyl acetate 2030 ANGLE CL OSL CTL3 40.00 {SD= .086} 109.6000 UB 30.000 2.265 ! methyl acetate 2031 ANGLE HAL CTL2 CL 33.00 {SD= .095} 109.5000 UB 30.000 2.163 ! methyl acetate 2032 ANGLE HAL CTL3 CL 33.00 {SD= .095} 109.5000 UB 30.000 2.163 ! methyl acetate 2033 ANGLE CTL2 CTL2 CL 52.00 {SD= .075} 108.0000 ! alkane 2034 ANGLE CTL3 CTL2 CL 52.00 {SD= .075} 108.0000 ! alkane 2035 ANGLE OSL CL CTL3 55.00 {SD= .073} 109.0000 UB 20.000 2.326 ! methyl acetate 2036 ANGLE OSL CL CTL2 55.00 {SD= .073} 109.0000 UB 20.000 2.326 ! methyl acetate 2037 ANGLE OHL CL OBL 50.00 {SD= .077} 123.0000 UB 210.000 2.262 ! acetic acid 2038 ANGLE OHL CL CTL3 55.00 {SD= .073} 110.5000 ! acetic acid 2039 ANGLE OHL CL CTL2 55.00 {SD= .073} 110.5000 ! acetic acid 2040 ANGLE HOL OHL CL 55.00 {SD= .073} 115.0000 ! acetic acid 2041 ANGLE OSL CTL1 CTL2 75.70 {SD= .063} 110.1000 ! acetic acid 2042 ANGLE OSL CTL1 CTL3 75.70 {SD= .063} 110.1000 ! acetic acid 2043 ANGLE OSL CTL2 CTL1 75.70 {SD= .063} 110.1000 ! acetic acid 2044 ANGLE OSL CTL2 CTL2 75.70 {SD= .063} 110.1000 ! acetic acid 2045 ANGLE OSL CTL2 CTL3 75.70 {SD= .063} 110.1000 ! acetic acid 2046 ANGLE HAL CTL2 HAL 35.50 {SD= .091} 109.0000 UB 5.400 1.802 ! alkane, 3/92 2047 ANGLE HAL CTL3 HAL 35.50 {SD= .091} 108.4000 UB 5.400 1.802 ! alkane, 3/92 2048 ANGLE HAL CTL1 OSL 60.00 {SD= .070} 109.5000 ! phosphate 2049 ANGLE HAL CTL2 OSL 60.00 {SD= .070} 109.5000 ! phosphate 2050 ANGLE HAL CTL3 OSL 60.00 {SD= .070} 109.5000 ! phosphate 2051 ANGLE CTL2 OSL PL 20.00 {SD= .122} 120.0000 UB 35.000 2.330 ! phosphate 2052 ANGLE CTL3 OSL PL 20.00 {SD= .122} 120.0000 UB 35.000 2.330 ! phosphate 2053 ANGLE HOL OHL PL 30.00 {SD= .099} 115.0000 UB 40.000 2.300 ! phosphate 2054 ANGLE OSL PL OSL 80.00 {SD= .061} 104.3000 ! phosphate 2055 ANGLE OSL PL O2L 98.90 {SD= .055} 111.6000 ! phosphate 2056 ANGLE OSL PL OHL 48.10 {SD= .078} 108.0000 ! phosphate 2057 ANGLE O2L PL O2L 120.00 {SD= .050} 120.0000 ! phosphate 2058 ANGLE O2L PL OHL 98.90 {SD= .055} 108.2300 ! phosphate 2059 ANGLE NTL CTL2 HL 40.00 {SD= .086} 109.5000 UB 27.000 2.130 ! tetramethylammonium 2060 ANGLE NTL CTL3 HL 40.00 {SD= .086} 109.5000 UB 27.000 2.130 ! tetramethylammonium 2061 ANGLE HL CTL2 HL 24.00 {SD= .111} 109.5000 UB 28.000 1.767 ! tetramethylammonium 2062 ANGLE HL CTL3 HL 24.00 {SD= .111} 109.5000 UB 28.000 1.767 ! tetramethylammonium 2063 ANGLE CTL3 NTL CTL2 60.00 {SD= .070} 109.5000 UB 26.000 2.466 ! tetramethylammonium 2064 ANGLE CTL3 NTL CTL3 60.00 {SD= .070} 109.5000 UB 26.000 2.466 ! tetramethylammonium 2065 ANGLE HL CTL2 CTL2 33.43 {SD= .094} 110.1000 UB 22.530 2.179 ! alkane 2066 ANGLE HL CTL2 CTL3 33.43 {SD= .094} 110.1000 UB 22.530 2.179 ! alkane 2067 ANGLE HAL CTL1 CTL1 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! alkane, 3/92 2068 ANGLE HAL CTL1 CTL2 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! alkane, 3/92 2069 ANGLE HAL CTL1 CTL3 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! alkane, 3/92 2070 ANGLE HAL CTL2 CTL1 26.50 {SD= .106} 110.1000 UB 22.530 2.179 ! alkane, 3/92 2071 ANGLE HAL CTL2 CTL2 26.50 {SD= .106} 110.1000 UB 22.530 2.179 ! alkane, 3/92 2072 ANGLE HAL CTL2 CTL3 34.60 {SD= .093} 110.1000 UB 22.530 2.179 ! alkane, 3/92 2073 ANGLE HAL CTL3 CTL1 33.43 {SD= .094} 110.1000 UB 22.530 2.179 ! alkane, 3/92 2074 ANGLE HAL CTL3 CTL2 34.60 {SD= .093} 110.1000 UB 22.530 2.179 ! alkane, 3/92 2075 ANGLE HAL CTL3 CTL3 37.50 {SD= .089} 110.1000 UB 22.530 2.179 ! alkane, 3/92 2076 ANGLE NTL CTL2 CTL2 67.70 {SD= .066} 115.0000 ! tetramethylammonium 2077 ANGLE NTL CTL2 CTL3 67.70 {SD= .066} 115.0000 ! tetramethylammonium 2078 ANGLE HCL NH3L CTL2 33.00 {SD= .095} 109.5000 UB 4.000 2.056 ! ethanolamine 2079 ANGLE HCL NH3L HCL 41.00 {SD= .085} 109.5000 ! ethanolamine 2080 ANGLE NH3L CTL2 CTL2 67.70 {SD= .066} 110.0000 ! ethanolamine 2081 ANGLE NH3L CTL2 HAL 45.00 {SD= .081} 107.5000 UB 35.000 2.084 ! ethanolamine 2082 ANGLE CTL1 CTL1 CTL1 53.35 {SD= .074} 111.0000 UB 8.000 2.561 ! alkane, 3/92 2083 ANGLE CTL1 CTL1 CTL2 58.35 {SD= .071} 113.5000 UB 11.160 2.561 ! glycerol 2084 ANGLE CTL1 CTL1 CTL3 53.35 {SD= .074} 108.5000 UB 8.000 2.561 ! alkane, 3/92 2085 ANGLE CTL1 CTL2 CTL1 58.35 {SD= .071} 113.5000 UB 11.160 2.561 ! glycerol 2086 ANGLE CTL1 CTL2 CTL2 58.35 {SD= .071} 113.5000 UB 11.160 2.561 ! glycerol 2087 ANGLE CTL1 CTL2 CTL3 58.35 {SD= .071} 113.5000 UB 11.160 2.561 ! glycerol 2088 ANGLE CTL2 CTL1 CTL2 58.35 {SD= .071} 113.5000 UB 11.160 2.561 ! glycerol 2089 ANGLE CTL2 CTL1 CTL3 58.35 {SD= .071} 113.5000 UB 11.160 2.561 ! glycerol 2090 ANGLE CTL2 CTL2 CTL2 58.35 {SD= .071} 113.6000 UB 11.160 2.561 ! alkane, 3/92 2091 ANGLE CTL2 CTL2 CTL3 58.00 {SD= .071} 115.0000 UB 8.000 2.561 ! alkane, 3/92 2092 ANGLE HOL OHL CTL1 57.50 {SD= .072} 106.0000 ! glycerol 2093 ANGLE HOL OHL CTL2 57.50 {SD= .072} 106.0000 ! glycerol 2094 ANGLE HOL OHL CTL3 57.50 {SD= .072} 106.0000 ! glycerol 2095 ANGLE OHL CTL1 CTL2 75.70 {SD= .063} 110.1000 ! glycerol 2096 ANGLE OHL CTL2 CTL1 75.70 {SD= .063} 110.1000 ! glycerol 2097 ANGLE OHL CTL2 CTL2 75.70 {SD= .063} 110.1000 ! glycerol 2098 ANGLE OHL CTL2 CTL3 75.70 {SD= .063} 110.1000 ! glycerol 2099 ANGLE OHL CTL1 HAL 45.90 {SD= .080} 108.8900 ! glycerol 2100 ANGLE OHL CTL2 HAL 45.90 {SD= .080} 108.8900 ! glycerol 2101 ANGLE OHL CTL3 HAL 45.90 {SD= .080} 108.8900 ! glycerol 2102 ANGLE O2L SL O2L 130.00 {SD= .048} 109.4700 UB 35.000 2.450 ! methylsulfate 2103 ANGLE O2L SL OSL 85.00 {SD= .059} 98.0000 ! methylsulfate 2104 ANGLE CTL2 OSL SL 15.00 {SD= .140} 109.0000 UB 27.000 1.900 ! methylsulfate 2105 ANGLE CTL3 OSL SL 15.00 {SD= .140} 109.0000 UB 27.000 1.900 ! methylsulfate 2106 ANGLE HT OT HT 55.00 {SD= .073} 104.5200 ! FROM TIPS3P GEOMETRY 2107 ANGLE OT HT HT .00 {SD=999999.000} 104.5200 ! FROM TIPS3P GEOMETRY 2108 2109 DIHEDRAL X CTL1 OHL X .14 {SD= 1.454} 3 .0000 ! glycerol 2110 DIHEDRAL X CTL2 OHL X .14 {SD= 1.454} 3 .0000 ! glycerol 2111 DIHEDRAL X CTL3 OHL X .14 {SD= 1.454} 3 .0000 ! glycerol 2112 DIHEDRAL OBL CL CTL2 HAL .00 {SD=999999.000} 6 180.0000 ! acetic acid 2113 DIHEDRAL OBL CL CTL3 HAL .00 {SD=999999.000} 6 180.0000 ! acetic acid 2114 DIHEDRAL OSL CL CTL2 HAL .00 {SD=999999.000} 6 180.0000 ! acetic acid 2115 DIHEDRAL OSL CL CTL3 HAL .00 {SD=999999.000} 6 180.0000 ! acetic acid 2116 DIHEDRAL OBL CL OSL CTL1 MULTIPLE= 2 .965 1 180.0000 ! methyl acetate 2117 3.85 2 180.0000 ! methyl acetate 2118 DIHEDRAL OBL CL OSL CTL2 MULTIPLE= 2 .965 1 180.0000 ! methyl acetate 2119 3.85 2 180.0000 ! methyl acetate 2120 DIHEDRAL OBL CL OSL CTL3 MULTIPLE= 2 .965 1 180.0000 ! methyl acetate 2121 3.85 2 180.0000 ! methyl acetate 2122 DIHEDRAL X CL OSL X 2.05 {SD= .380} 2 180.0000 ! methyl acetate 2123 DIHEDRAL X CTL2 CL X .05 {SD= 2.433} 6 180.0000 ! methyl acetate 2124 DIHEDRAL X CTL3 CL X .05 {SD= 2.433} 6 180.0000 ! methyl acetate 2125 DIHEDRAL X CL OHL X 2.05 {SD= .380} 2 180.0000 ! acetic acid 2126 DIHEDRAL HAL CTL2 CL OHL .00 {SD=999999.000} 6 180.0000 2127 DIHEDRAL HAL CTL3 CL OHL .00 {SD=999999.000} 6 180.0000 2128 DIHEDRAL OSL PL OSL CTL2 MULTIPLE= 2 .95 2 .0000 ! phosphate 2129 .50 3 .0000 ! phosphate 2130 DIHEDRAL O2L PL OSL CTL2 .10 {SD= 1.721} 3 .0000 ! phosphate 2131 DIHEDRAL OSL PL OSL CTL3 MULTIPLE= 2 .95 2 .0000 ! phosphate 2132 .50 3 .0000 ! phosphate 2133 DIHEDRAL O2L PL OSL CTL3 .10 {SD= 1.721} 3 .0000 ! phosphate 2134 DIHEDRAL OHL PL OSL CTL2 MULTIPLE= 2 .95 2 .0000 ! phosphate 2135 .50 3 .0000 ! phosphate 2136 DIHEDRAL OHL PL OSL CTL3 MULTIPLE= 2 .95 2 .0000 ! phosphate 2137 .50 3 .0000 ! phosphate 2138 DIHEDRAL X OHL PL X .30 {SD= .993} 3 .0000 ! phosphate 2139 DIHEDRAL X CTL1 OSL X -.10 {SD=999999.000} 3 .0000 ! phosphate 2140 DIHEDRAL X CTL2 OSL X -.10 {SD=999999.000} 3 .0000 ! phosphate 2141 DIHEDRAL X CTL3 OSL X -.10 {SD=999999.000} 3 .0000 ! phosphate 2142 DIHEDRAL CTL3 CTL2 OSL CL .70 {SD= .650} 1 180.0000 ! ethyl acetate, 12/92 2143 DIHEDRAL CTL2 CTL2 OSL CL .70 {SD= .650} 1 180.0000 ! ethyl acetate, 12/92 2144 DIHEDRAL CTL3 CTL1 OSL CL .70 {SD= .650} 1 180.0000 ! ethyl acetate, 12/92 2145 DIHEDRAL CTL2 CTL1 OSL CL .70 {SD= .650} 1 180.0000 ! ethyl acetate, 12/92 2146 DIHEDRAL CTL2 CTL2 CL OSL MULTIPLE= 2 -.15 1 180.0000 ! methyl propionate, 12/92 2147 .53 2 180.0000 ! methyl propionate, 12/92 2148 DIHEDRAL CTL3 CTL2 CL OSL MULTIPLE= 2 -.15 1 180.0000 ! methyl propionate, 12/92 2149 .53 2 180.0000 ! methyl propionate, 12/92 2150 DIHEDRAL X CTL2 NTL X .26 {SD= 1.067} 3 .0000 ! tetramethylammonium 2151 DIHEDRAL X CTL3 NTL X .23 {SD= 1.135} 3 .0000 ! tetramethylammonium 2152 DIHEDRAL X CTL2 NH3L X .10 {SD= 1.721} 3 .0000 ! ethanolamine 2153 DIHEDRAL NH3L CTL2 CTL2 OHL .70 {SD= .650} 1 180.0000 ! ethanolamine 2154 DIHEDRAL NH3L CTL2 CTL2 OSL .70 {SD= .650} 1 180.0000 ! ethanolamine 2155 DIHEDRAL NTL CTL2 CTL2 OHL MULTIPLE= 2 4.30 1 180.0000 ! choline, 12/92 2156 -.40 3 180.0000 2157 DIHEDRAL NTL CTL2 CTL2 OSL MULTIPLE= 2 3.30 1 180.0000 ! choline, 12/92 2158 -.40 3 180.0000 2159 DIHEDRAL CTL3 CTL2 CTL2 CTL3 .15 {SD= 1.405} 1 .0000 ! alkane, 3/92 2160 DIHEDRAL CTL2 CTL2 CTL2 CTL2 .15 {SD= 1.405} 1 .0000 ! alkane, 3/92 2161 DIHEDRAL CTL2 CTL2 CTL2 CTL3 .15 {SD= 1.405} 1 .0000 ! alkane, 3/92 2162 DIHEDRAL X CTL1 CTL1 X .20 {SD= 1.217} 3 .0000 ! alkane, 3/92 2163 DIHEDRAL X CTL1 CTL2 X .20 {SD= 1.217} 3 .0000 ! alkane, 3/92 2164 DIHEDRAL X CTL1 CTL3 X .20 {SD= 1.217} 3 .0000 ! alkane, 3/92 2165 DIHEDRAL X CTL2 CTL2 X .195{SD= 1.232} 3 .0000 ! alkane, 3/92 2166 DIHEDRAL X CTL2 CTL3 X .16 {SD= 1.360} 3 .0000 ! alkane, 3/92 2167 DIHEDRAL X CTL3 CTL3 X .155{SD= 1.382} 3 .0000 ! alkane, 3/92 2168 DIHEDRAL HAL CTL3 OSL SL .00 {SD=999999.000} 3 .0000 ! methylsulfate 2169 DIHEDRAL CTL2 OSL SL O2L .00 {SD=999999.000} 3 .0000 ! methylsulfate 2170 DIHEDRAL CTL3 OSL SL O2L .00 {SD=999999.000} 3 .0000 ! methylsulfate 2171 2172 IMPROPER OBL X X CL 100.00 {SD= .054} 0 .0000 ! acetic acid 2173 2174 NBONDS 2175 2176! -----NONBONDED-LIST-OPTIONS------------------------------- 2177 CUTNB= 13.000 TOLERANCE= .500 WMIN= 1.500 ATOM 2178 INHIBIT= .250 2179! -----ELECTROSTATIC OPTIONS-------------------------------- 2180 EPS= 1.000 E14FAC= 1.000 CDIELECTRIC SHIFT 2181! -----VAN DER WAALS OPTIONS-------------------------------- 2182 VSWITCH 2183! -----SWITCHING /SHIFTING PARAMETERS----------------------- 2184 CTONNB= 10.000 CTOFNB= 12.000 2185! -----EXCLUSION LIST OPTIONS------------------------------- 2186 NBXMOD= 5 2187! ---------------------------------------------------------- 2188 2189 END 2190 2191 ! EPS SIGMA EPS(1:4) SIGMA(1:4) 2192 2193 NONBONDED HOL .0460 .4000 .0460 .4000 2194 NONBONDED HAL .0220 2.3520 .0220 2.3520 ! alkane, 3/92 2195 NONBONDED HCL .0460 .4000 .0460 .4000 ! ethanolamine 2196 NONBONDED HT .0460 .4000 .0460 .4000 2197 NONBONDED HL .0460 1.2473 .0460 1.2473 ! polar H on NC4+ 2198 NONBONDED CL .0700 3.5636 .0700 3.5636 ! methyl acetate update 2199 NONBONDED CTL1 .0200 4.0536 .0100 3.3854 ! alkane, 3/92 2200 NONBONDED CTL2 .0550 3.8754 .0100 3.3854 ! alkane, 3/92 2201 NONBONDED CTL3 .0800 3.6705 .0100 3.3854 ! alkane, 3/92 2202 NONBONDED OBL .1200 3.0291 .1200 2.4945 2203 NONBONDED O2L .1200 3.0291 .1200 3.0291 2204 NONBONDED OHL .1521 3.1538 .1521 3.1538 2205 NONBONDED OSL .1521 3.1538 .1521 3.1538 2206 NONBONDED OT .1521 3.1506 .1521 3.1506 ! 2207 NONBONDED NH3L .2000 3.2963 .2000 3.2963 ! ethanolamine 2208 NONBONDED NTL .2000 3.2963 .2000 3.2963 ! as all other Nitogens in Charmm 2209 NONBONDED PL .5850 3.8309 .5850 3.8309 ! ADM Jr. 2210 NONBONDED SOD .1000 2.7297 .1000 2.7297 ! FROM BENOIT ROUX 2211 NONBONDED MG .0010 2.9400 .0010 2.9400 ! from Blaise Prodhom 2212 NONBONDED CLA .1500 4.2763 .1500 4.2763 ! chloride 2213 NONBONDED SL .4700 3.7418 .4700 3.7418 ! methylsulfate 2214 2215 2216 ! A B A(1:4) B(1:4) 2217 2218 NBFIX SOD OT 82964.866 439.895 82964.866 439.895 ! FROM BENOIT ROUX 2219 NBFIX MG OT 84928.658 1626.769 84928.658 1626.769 ! From Blaise Prodhom 2220 NBFIX MG OSL 84928.658 1626.769 84928.658 1626.769 ! From Blaise Prodhom 2221 NBFIX MG O2L 36779.138 857.661 36779.138 857.661 ! From Blaise Prodhom 2222 NBFIX MG OHL 84928.658 1626.769 84928.658 1626.769 ! From Blaise Prodhom 2223 2224 SET ECHO=TRUE END 2225