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