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ffbonded.itp
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; Some esoteric OPLS atomtypes are not freely available (or depreciated).
; Interaction types involving these have been commented out.
[ bondtypes ]
; i j func b0 kb
OW HW 1 0.09572 502080.0 ; For TIP4F Water - wlj 1/98
OW LP 1 0.01750 753120.0 ; -idem-
C* HC 1 0.10800 284512.0 ;
C C3 1 0.15220 265265.6 ; END
C_2 C3 1 0.15220 265265.6 ; END
C_3 C3 1 0.15220 265265.6 ; END
C CA 1 0.14900 334720.0 ; wlj 8/97
C_2 CA 1 0.14900 334720.0 ; wlj 8/97
C_3 CA 1 0.14900 334720.0 ; wlj 8/97
C CB 1 0.14190 374049.6 ; GUA
C_2 CB 1 0.14190 374049.6 ; GUA
C_3 CB 1 0.14190 374049.6 ; GUA
C CM 1 0.14440 343088.0 ; THY
C_2 CM 1 0.14440 343088.0 ; THY
C_3 CM 1 0.14440 343088.0 ; THY
C CS 1 0.14900 334720.0 ;
C_2 CS 1 0.14900 334720.0 ;
C_3 CS 1 0.14900 334720.0 ;
C CT 1 0.15220 265265.6 ;
C_2 CT 1 0.15220 265265.6 ;
C_3 CT 1 0.15220 265265.6 ;
C CT_2 1 0.15220 265265.6 ; AA Calpha
C_3 CT_2 1 0.15220 265265.6 ; AA C-term
C N 1 0.13350 410032.0 ; AA
C_2 N 1 0.13350 410032.0 ; AA
C_3 N 1 0.13350 410032.0 ; AA
C N* 1 0.13830 354803.2 ; CYT,URA
C_2 N* 1 0.13830 354803.2 ; CYT,URA
C_3 N* 1 0.13830 354803.2 ; CYT,URA
C NA 1 0.13880 349782.4 ; URAGUA
C_2 NA 1 0.13880 349782.4 ; URAGUA
C_3 NA 1 0.13880 349782.4 ; URAGUA
C NC 1 0.13580 382417.6 ; CYT
C_2 NC 1 0.13580 382417.6 ; CYT
C_3 NC 1 0.13580 382417.6 ; CYT
C O 1 0.12290 476976.0 ; URAGUA,CYT,AA
C O_2 1 0.12290 476976.0 ; URAGUA,CYT,AA
C O_3 1 0.12290 476976.0 ; URAGUA,CYT,AA
C_2 O_2 1 0.12290 476976.0 ;
C O2 1 0.12500 548940.8 ; GLU,ASP
C_3 O2 1 0.12500 548940.8 ; GLU,ASP
C OH 1 0.13640 376560.0 ; TYR
NO ON 1 0.12250 460240.0 ; wlj nitro
CT NO 1 0.14900 313800.0 ; wlj nitro
CA NO 1 0.14600 334720.0 ; wlj nitro
CA OH 1 0.13640 376560.0 ;
CA OS 1 0.13640 376560.0 ; wlj
CB OS 1 0.13600 284512.0 ; wlj
CM OS 1 0.13700 376560.0 ; wlj
CM OH 1 0.13700 376560.0 ; wlj
CA O 1 0.13640 376560.0 ;
CA O_2 1 0.13640 376560.0 ;
C OS 1 0.13270 179075.2 ; J.Comp.Chem.1990,11,1181 SKF8
C_2 OS 1 0.13270 179075.2 ; J.Comp.Chem.1990,11,1181 SKF8
C* CB 1 0.14590 324678.4 ; TRP
C* CT 1 0.14950 265265.6 ; TRP(OL)
CU CT 1 0.15100 265265.6 ;
CR CT 1 0.15100 265265.6 ;
CS CT 1 0.14950 265265.6 ; wlj
C* CW 1 0.13520 456892.8 ; TRP
CA CR 1 0.13670 456892.8 ; from pyrrole- wlj
CA CS 1 0.14240 392459.2 ; wlj
CA CW 1 0.13670 456892.8 ; pyrrole- wlj
CQ O 1 0.13640 376560.0 ;
CQ O_2 1 0.13640 376560.0 ;
CS CW 1 0.13670 456892.8 ; wj/nm
CS CS 1 0.14240 392459.2 ; -idem-
CS CB 1 0.14240 392459.2 ; -idem-
CS HA 1 0.10800 307105.6 ; -idem-
CU NB 1 0.13200 343088.0 ; -idem-
CU CA 1 0.14210 392459.2 ; -idem-
CU HA 1 0.10800 307105.6 ; -idem-
NA NB 1 0.13490 334720.0 ; -idem-
OS NB 1 0.13990 386601.6 ; -idem-
OS CR 1 0.13570 386601.6 ; -idem-
C3 C3 1 0.15260 217568.0 ; Ethane
C3 NT 1 0.14480 319657.6 ; -idem-
CT NT 1 0.14480 319657.6 ; -idem-
NT NT 1 0.14450 292880.0 ; wlj
CO OS 1 0.13800 267776.0 ; Acetal- wlj 2/93
CO C3 1 0.15260 217568.0 ; -idem-
CW OS 1 0.13600 284512.0 ; Furan - wlj 4/97
C3 CM 1 0.15100 265265.6 ; THY(use std C-C)
C3 N 1 0.14490 282001.6 ; TEST!!!!
C3 N* 1 0.14750 282001.6 ; 9 methyl bases
C3 N2 1 0.14630 282001.6 ; ARG(OL)
C3 N3 1 0.14710 307105.6 ;
C3 OH 1 0.14250 323004.8 ; SUG(OL),SER
C3 OS 1 0.14250 267776.0 ; DMP
C3 S 1 0.18100 185769.6 ; MET(OL)
C3 SH 1 0.18100 185769.6 ; CYS(OL)
CA CA 1 0.14000 392459.2 ; TRP,TYR,PHE
CA C! 1 0.14000 392459.2 ;
C! C! 1 0.14600 322168.0 ; wlj
C! CS 1 0.14600 322168.0 ; wlj
C! CU 1 0.14600 322168.0 ; wlj
C! CV 1 0.14600 322168.0 ; wlj
C! CW 1 0.14600 322168.0 ; wlj
C! CR 1 0.14600 322168.0 ; wlj
C! C 1 0.14600 322168.0 ; wlj
C! C_2 1 0.14600 322168.0 ; wlj
C! C_3 1 0.14600 322168.0 ; wlj
C! CM 1 0.14600 322168.0 ; wlj
C! NA 1 0.14400 322168.0 ; wlj
CA CB 1 0.14040 392459.2 ; ADE
CA CM 1 0.14330 357313.6 ;
CA CN 1 0.14000 392459.2 ; TRP
CA CT 1 0.15100 265265.6 ; PHE,TYR
CA CY 1 0.14900 265265.6 ; wlj
CW CT 1 0.15040 265265.6 ; jtr: HID CB-CG
CV CT 1 0.15040 265265.6 ; jtr: HIE CB-CG
CX CT 1 0.15040 265265.6 ; jtr: HIP CB-CG
CX CA 1 0.15040 265265.6 ;
CX CX 1 0.13700 435136.0 ; copy from CV-CW for HIP
CX NA 1 0.13810 357313.6 ; jtr- HIP
CX HA 1 0.10800 307105.6 ; jtr- HIP
CA NY 1 0.13850 319657.6 ; jtr- neutral Arg; MLL
CA NZ 1 0.12610 418400.0 ; jtr- neutral Arg; MLL
NY H 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
NY H3 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
NZ H 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
NZ H3 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
CT NY 1 0.14480 319657.6 ; jtr- neutral Arg; MLL
CA N2 1 0.13400 402500.8 ; ARG
CQ N2 1 0.13400 402500.8 ; wlj
CR N2 1 0.13400 402500.8 ; wlj
CA NT 1 0.13400 402500.8 ; wj/rr anilines
CA NA 1 0.13810 357313.6 ; GUA
CQ N 1 0.13810 357313.6 ; wlj
CA NC 1 0.13390 404174.4 ; ADE,GUA,CYT
C! NC 1 0.13390 404174.4 ; wlj
NC NC 1 0.13200 418400.0 ; wlj pyridazine
NC NZ 1 0.12400 460240.0 ; wlj azide
NZ NZ 1 0.11200 460240.0 ; wlj azide
CA HA 1 0.10800 307105.6 ; PHE, etc.
CB CB 1 0.13700 435136.0 ; ADE,GUA
CR CS 1 0.13700 435136.0 ; wj
CV CW 1 0.13700 435136.0 ; wlj imidazole
CB CN 1 0.14190 374049.6 ; TRP
CB N* 1 0.13740 364844.8 ; ADE,GUA
CB NA 1 0.13740 364844.8 ; wlj
CB NB 1 0.13910 346435.2 ; ADE,GUA,HIS
CB NC 1 0.13540 385764.8 ; ADE,GUA
CR NC 1 0.13540 385764.8 ; wj
CW CW 1 0.13750 428441.6 ;
CK HA 1 0.10800 284512.0 ;
CK H5 1 0.10800 307105.6 ;
CK N* 1 0.13710 368192.0 ;
CK NA 1 0.13710 368192.0 ;
CK NB 1 0.13040 442667.2 ;
CM CM 1 0.13400 459403.2 ; wlj
CM C= 1 0.13400 459403.2 ; wlj
CW C= 1 0.13650 459403.2 ;
C= C= 1 0.14600 322168.0 ; wlj 1,3-diene 3/97
C C 1 0.15100 292880.0 ; wlj oxalic acid, etc.
C C_2 1 0.15100 292880.0 ; wlj oxalic acid, etc.
C C_3 1 0.15100 292880.0 ; wlj oxalic acid, etc.
C= C 1 0.14600 322168.0 ; wlj acrolein
C= C_2 1 0.14600 322168.0 ; wlj acrolein
C= C_3 1 0.14600 322168.0 ; wlj acrolein
CT C+ 1 0.14600 445847.0 ; wlj- JACS 94, 4632 (1972)
C+ HC 1 0.10840 445847.0 ; wlj- -idem-
CM CT 1 0.15100 265265.6 ; wlj
C= CT 1 0.15100 265265.6 ; wlj
CM HC 1 0.10800 284512.0 ; wlj
CM H4 1 0.10800 307105.6 ;
C= HC 1 0.10800 284512.0 ; wlj
HC C 1 0.10900 284512.0 ; wlj 7/96
HC C_2 1 0.10900 284512.0 ; wlj 7/96
HC C_3 1 0.10900 284512.0 ; wlj 7/96
CT CZ 1 0.14700 326352.0 ; wlj 9/98 do 11/98
CA CZ 1 0.14510 334720.0 ; wlj 9/98
CY CZ 1 0.14510 334720.0 ; wlj
CZ NZ 1 0.11570 543920.0 ; wlj 9/98
CZ CZ 1 0.12100 962320.0 ; do 11/98- JPOC, 9, 191 (1996)
HC CZ 1 0.10800 351456.0 ; do 01/99- JPOC, 9, 191 (1996)
CM N* 1 0.13650 374886.4 ;
CM NA 1 0.13650 374886.4 ; copy from above for CytH+ (jtr 5-14-91)
CN NA 1 0.13800 358150.4 ; TRP
CQ HA 1 0.10800 307105.6 ;
CQ H5 1 0.10800 307105.6 ;
CQ NC 1 0.13240 420073.6 ;
CR HA 1 0.10800 307105.6 ;
CR H5 1 0.10800 307105.6 ;
CR NA 1 0.13430 399153.6 ; HIS
CR NB 1 0.13350 408358.4 ; HIS(MOD)
CT CT 1 0.15290 224262.4 ; CHARMM 22 parameter file
CT CT_2 1 0.15290 224262.4 ; AA Calpha
CT CT_3 1 0.15290 224262.4 ; Pro CD
CT CT_4 1 0.15290 224262.4 ; Trifluoroethanol
CT HC 1 0.10900 284512.0 ; CHARMM 22 parameter file
CT_2 HC 1 0.10900 284512.0 ; AA Calpha
CT_3 HC 1 0.10900 284512.0 ; Pro CD
CT_4 HC 1 0.10900 284512.0 ; Trifluoroethanol
CT_3 N 1 0.14490 282001.6 ; Pro CD
CT_3 NT 1 0.14490 282001.6 ; Pro CD
CT N 1 0.14490 282001.6 ;
CT_2 N 1 0.14490 282001.6 ; AA Calpha
CT_2 NT 1 0.14480 319657.6 ; -idem-
CT NC 1 0.14490 282001.6 ; wj azide
CY N 1 0.14490 282001.6 ; wj
CT N* 1 0.14750 282001.6 ;
CT NA 1 0.14750 282001.6 ; copy from above for CytH+ (jtr 5-14-91)
CT N2 1 0.14630 282001.6 ; ARG(OL)
CT N3 1 0.14710 307105.6 ; LYS(OL)
CT_2 N3 1 0.14710 307105.6 ; AA Calpha
CT_3 N3 1 0.14710 307105.6 ; Pro CD
CT OH 1 0.14100 267776.0 ;
CT_4 OH 1 0.14100 267776.0 ; ifluoroethanol
NT OH 1 0.14500 267776.0 ; wlj
NT OS 1 0.14500 267776.0 ; wlj
N OH 1 0.13800 334720.0 ; wlj
CT OS 1 0.14100 267776.0 ;
CT S 1 0.18100 185769.6 ; CYX(OL)
CY S 1 0.18100 185769.6 ; wj
CR S 1 0.17600 209200.0 ; wlj
CW S 1 0.17400 209200.0 ; wlj
CA SH 1 0.17400 209200.0 ; wlj
CT SH 1 0.18100 185769.6 ; CYS(OL)
CT Cl 1 0.17810 205016.0 ; wlj- from MM2 (Tet 31, 1971 (75))
CA Cl 1 0.17250 251040.0 ; wlj
CM Cl 1 0.17250 251040.0 ; wlj
C Cl 1 0.17900 251040.0 ; wlj
C_2 Cl 1 0.17900 251040.0 ; wlj
C_3 Cl 1 0.17900 251040.0 ; wlj
CZ Cl 1 0.16370 276144.0 ; wlj
CT Br 1 0.19450 205016.0 ; wlj
CA Br 1 0.18700 251040.0 ; wlj
CM Br 1 0.19000 251040.0 ; wlj
C Br 1 0.19800 251040.0 ;
C_2 Br 1 0.19800 251040.0 ;
C_3 Br 1 0.19800 251040.0 ;
CZ Br 1 0.17840 276144.0 ; wlj
CA I 1 0.20800 230120.0 ; wlj
CV HA 1 0.10800 307105.6 ;
CV H4 1 0.10800 307105.6 ;
CV NB 1 0.13940 343088.0 ; ADE,GUA,HIS
CW NB 1 0.13940 343088.0 ;
CW H4 1 0.10800 307105.6 ;
CW HA 1 0.10800 307105.6 ; pyrrole- wlj
CW NA 1 0.13810 357313.6 ; TRP,HIS
CW N 1 0.13810 357313.6 ;
CY CY 1 0.15090 217568.0 ; cyclopropanes- wlj
CY CT 1 0.15100 234304.0 ; -idem-
CY HC 1 0.10880 284512.0 ; -idem-
H N 1 0.10100 363171.2 ;
H N3 1 0.10100 363171.2 ;
H N* 1 0.10100 363171.2 ;
H N2 1 0.10100 363171.2 ; URA,GUA,HIS
H NA 1 0.10100 363171.2 ; URA,GUA,HIS
H NT 1 0.10100 363171.2 ;
H3 N2 1 0.10100 363171.2 ; ADE,GUA,CYT,GLN,ASN,ARG
H3 N3 1 0.10100 363171.2 ; LYS(OL)
HO OH 1 0.09450 462750.4 ; SUG(OL) wlj mod 0.96-> 0.945
HO OS 1 0.09450 462750.4 ; SUG(OL) 6/6/94
HS SH 1 0.13360 229283.2 ; CYS(OL)
LP S 1 0.06790 502080.0 ;
LP SH 1 0.06790 502080.0 ;
O2 P 1 0.14800 439320.0 ; SUG(OL)
O P 1 0.14800 439320.0 ;
OH P 1 0.16100 192464.0 ; SUG(OL)
OS P 1 0.16100 192464.0 ; SUG(OL)
CT P 1 0.18430 177401.6 ; wlj 11/95 MM3 based JACS 114, 8536 (92)
CA P 1 0.17800 184096.0 ;
CT P+ 1 0.18200 177401.6 ; wlj 9/97
S S 1 0.20380 138908.8 ; CYX(OL) SCHERAGA
CT C3 1 0.15260 217568.0 ; Added DSM (from C3-CH)
CA NB 1 0.13910 346435.2 ; Added DSM (from CB-NB)
CA N 1 0.13810 357313.6 ; Added DSM (from GUA)
CB CT 1 0.15100 265265.6 ; Added DSM (from CA-CT)
CT F 1 0.13320 307105.6 ; PAK CT-F for CHF3 (emd 5-09-94)
CA F 1 0.13540 351456.0 ; wlj
CM F 1 0.13400 351456.0 ; wlj
CZ F 1 0.12790 376560.0 ; wlj
C F 1 0.13570 351456.0 ; wlj
C_2 F 1 0.13570 351456.0 ; wlj
C_3 F 1 0.13570 351456.0 ; wlj
CT CO 1 0.15290 224262.4 ; =CT-CT- wd 3/95
OH CO 1 0.13800 267776.0 ; =CO-OS- wd 3/96
HC CO 1 0.10900 284512.0 ; =CT-HC- wd 3/95
SY C3 1 0.18100 185769.6 ;
SY CA 1 0.17700 284512.0 ;
SY OY 1 0.14400 585760.0 ;
SZ OY 1 0.15300 585760.0 ;
SY N 1 0.16700 363171.2 ;
SY CT 1 0.17700 284512.0 ;
SZ CT 1 0.17900 284512.0 ;
U OU 1 0.18000 418400.0 ; J Phys Chem 97, 5685 (1993)
CA S 1 0.17600 209200.0 ; thioanisole
CM S 1 0.17600 209200.0 ;
CM CY 1 0.15100 265265.6 ;
CY NT 1 0.14480 319657.6 ;
SY NT 1 0.17700 284512.0 ;
C NT 1 0.15220 265265.6 ;
C_2 NT 1 0.15220 265265.6 ;
C_3 NT 1 0.15220 265265.6 ;
C CW 1 0.14900 334720.0 ;
C_2 CW 1 0.14900 334720.0 ;
C_3 CW 1 0.14900 334720.0 ;
[ constrainttypes ]
; this section is implemented manually from bond & angle values
; account for larger inertia with heavy hydrogens
#ifdef HEAVY_H
; constraints for the rigid NH3 groups
MNH3 CT 2 0.188929
MNH3 CT_2 2 0.188929
MNH3 MNH3 2 0.160473
; constraints for rigid umbrella-shaped NH2 group
MNH2 CT 2 0.175302
MNH2 CT_2 2 0.175302
MNH2 MNH2 2 0.135084
; constraints for 1st type rigid CH3 (angle *-CT-HC is 109.5)
MCH3A C 2 0.203533
MCH3A C_2 2 0.203533
MCH3A CW 2 0.201930
MCH3A CV 2 0.201930
MCH3A CS 2 0.201129
MCH3A CA 2 0.202464
MCH3A CB 2 0.202464
MCH3A N 2 0.197052
MCH3A S 2 0.229582
MCH3A MCH3A 2 0.184320
; constraints for 2nd type rigid CH3 (angle *-CT-HC is 110.7)
MCH3B CT 2 0.205384
MCH3B CT_2 2 0.205384
MCH3B CT_3 2 0.205384
MCH3B CO 2 0.205384
MCH3B MCH3B 2 0.182913
#else
; no heavy hydrogens.
; constraints for the rigid NH3 groups
MNH3 CT 2 0.158255
MNH3 CT_2 2 0.158255
MNH3 MNH3 2 0.080236
; constraints for rigid umbrella-shaped NH2 group
MNH2 CT 2 0.152820
MNH2 CT_2 2 0.152820
MNH2 MNH2 2 0.067542
; constraints for 1st type rigid CH3 (angle *-CT-HC is 109.5)
MCH3A C 2 0.166040
MCH3A C_2 2 0.166040
MCH3A CW 2 0.164312
MCH3A CV 2 0.164312
MCH3A CS 2 0.163448
MCH3A CA 2 0.164888
MCH3A CB 2 0.164888
MCH3A N 2 0.159040
MCH3A S 2 0.193874
MCH3A MCH3A 2 0.092160
; constraints for 2nd type rigid CH3 (angle *-CT-HC is 110.7)
MCH3B CT 2 0.167031
MCH3B CT_2 2 0.167031
MCH3B CT_3 2 0.167031
MCH3B CO 2 0.167031
MCH3B MCH3B 2 0.091456
#endif
; angle-derived constraints for OH and SH groups in proteins
; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
N HO 2 0.18682
C HO 2 0.19393
CA HO 2 0.19393
CT HO 2 0.19305
CO HO 2 0.19039
CT HS 2 0.23593
CA HS 2 0.23018
[ angletypes ]
; i j k func th0 cth
HW OW HW 1 109.500 627.600 ; For TIP4F Water - wj 1/98
HW OW LP 1 54.750 418.400 ; For TIP4F Water - wj 1/98
OU U OU 1 180.000 1255.200 ; J Phys Chem 97, 5685 (1993)
HC C* CW 1 126.800 292.880 ;
HC C* CB 1 126.800 292.880 ;
HC CS CW 1 126.800 292.880 ;
HC CS CB 1 126.800 292.880 ;
HA CA CW 1 126.900 292.880 ; wlj - pyrrole
HC C= CW 1 122.000 292.880 ; wlj
HA CW CA 1 130.700 292.880 ; wlj
HA CW C= 1 130.700 292.880 ; wlj
HA CW NA 1 121.600 292.880 ; wlj
CT CW NA 1 121.600 585.760 ; wlj
C! CW NA 1 121.600 585.760 ; wlj
CT CW OS 1 121.600 585.760 ; wlj
C! CW OS 1 121.600 585.760 ; wlj
CA CW NA 1 121.600 585.760 ; wlj
HA CW CV 1 130.700 292.880 ; wlj - imidazole
HA CV CW 1 128.200 292.880 ; wlj
HC CT CZ 1 108.500 292.880 ; wlj
CT CT CR 1 114.000 527.184 ;
CT CT CZ 1 112.700 488.273 ; wlj
CT CZ CZ 1 180.000 1255.200 ; do 11/98 - JPOC, 9, 191(1996)
CA CZ CZ 1 180.000 1338.880 ; wlj
HC CZ CZ 1 180.000 937.216 ; do 1/99 - JPOC, 9, 191(1996)
CA CA CZ 1 120.000 585.760 ; wlj
CA CA CR 1 120.000 527.184 ;
CA CA CX 1 120.000 711.280 ;
CA CR NB 1 111.000 585.760 ; wlj
CT CZ NZ 1 180.000 1255.200 ; wlj
N2 CZ NZ 1 180.000 1255.200 ; wlj
CA CZ NZ 1 180.000 1255.200 ; wlj
CT CX NA 1 121.600 585.760 ; jtr - copy from CT-CW-NA for HIP
HA CX CX 1 130.700 292.880 ; jtr - copy from HA-CW-CV for HIP
CX CX NA 1 106.300 585.760 ; jtr - copy from CV-CW-NA for HIP
CX NA CR 1 109.800 585.760 ; jtr - copy from CW-NA-CR for HIP
C3 C N 1 116.600 585.760 ; ACET(OL) BENEDETTI
C3 C O 1 120.400 669.440 ; ACET(OL)
C3 C O_2 1 120.400 669.440 ; ACET(OL)
C3 C O_3 1 120.400 669.440 ; ACET(OL)
C3 C_2 O_2 1 120.400 669.440 ; ACET(OL)
C3 C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
CA C CA 1 120.000 711.280 ; TYR(OL) GELIN
CA C_2 CA 1 120.000 711.280 ; TYR(OL) GELIN
CA C OH 1 120.000 585.760 ; TYR(OL) GELIN
CA CA O 1 120.000 585.760 ;
CA CA OH 1 120.000 585.760 ;
CA CA SH 1 120.000 585.760 ; wlj
CA CA OS 1 120.000 585.760 ; wlj
CM CM OS 1 123.000 585.760 ; wlj
C= CM OS 1 123.000 585.760 ; wlj
CM CM OH 1 123.000 585.760 ; wlj
C= CM OH 1 123.000 585.760 ; wlj
CB C NA 1 111.300 585.760 ; GUA
CB C_2 NA 1 111.300 585.760 ; GUA
CB C O 1 128.800 669.440 ; GUA
CB C O_2 1 128.800 669.440 ; GUA
CB C O_3 1 128.800 669.440 ; GUA
CB C_2 O_2 1 128.800 669.440 ; GUA
CB C N 1 111.300 585.760 ; wlj
CS C O 1 128.200 669.440 ; wj
CS C O_2 1 128.200 669.440 ; wj
CS C O_3 1 128.200 669.440 ; wj
CS C_2 O_2 1 128.200 669.440 ; wj
CM C NA 1 114.100 585.760 ; THY
CM C_2 NA 1 114.100 585.760 ; THY
CM C O 1 125.300 669.440 ; THY
CM C O_2 1 125.300 669.440 ; THY
CM C O_3 1 125.300 669.440 ; THY
CM C_2 O_2 1 125.300 669.440 ; THY
CM C C 1 117.200 669.440 ; (JP 1-6-91)
CM C C_2 1 117.200 669.440 ; (JP 1-6-91)
CM C C_3 1 117.200 669.440 ; (JP 1-6-91)
CM C_2 C 1 117.200 669.440 ; (JP 1-6-91)
CM C_2 C_2 1 117.200 669.440 ; (JP 1-6-91)
CM C_2 C_3 1 117.200 669.440 ; (JP 1-6-91)
CM C OH 1 108.000 585.760 ;
C= C O 1 124.000 669.440 ; wlj
C= C O_2 1 124.000 669.440 ; wlj
C= C O_3 1 124.000 669.440 ; wlj
C= C_2 O_2 1 124.000 669.440 ; wlj
C= C OH 1 108.000 585.760 ;
C= C HC 1 116.000 669.440 ; wlj
C= C_2 HC 1 116.000 669.440 ; wlj
CT C N 1 116.600 585.760 ;
CT_2 C N 1 116.600 585.760 ;
CA C N 1 115.500 585.760 ; wlj 8/97 benzamide
CM C N 1 115.500 585.760 ; wlj
CT C O 1 120.400 669.440 ;
CT C O_2 1 120.400 669.440 ;
CT C O_3 1 120.400 669.440 ;
CT C_2 O_2 1 120.400 669.440 ;
CT_2 C O 1 120.400 669.440 ;
CT_2 C O_2 1 120.400 669.440 ;
CT_2 C O_3 1 120.400 669.440 ;
CT_2 C_2 O_2 1 120.400 669.440 ; 4
CA C O 1 120.400 669.440 ; wlj
CA C O_2 1 120.400 669.440 ; wlj
CA C O_3 1 120.400 669.440 ; wlj
CA C_2 O_2 1 120.400 669.440 ; wlj
CT NO ON 1 117.500 669.440 ; wlj nitro
CA NO ON 1 117.500 669.440 ; wlj nitro
CT CT NO 1 111.100 527.184 ; wlj nitro
HC CT NO 1 105.000 292.880 ; wlj nitro
CA CA NO 1 120.000 711.280 ; wlj nitro
HC C N 1 114.000 334.720 ; wlj
HC C OS 1 115.000 334.720 ; -idem-
HC C_2 OS 1 115.000 334.720 ; -idem-
HC C OH 1 115.000 334.720 ; -idem-
O C HC 1 123.000 292.880 ; wlj
O_2 C HC 1 123.000 292.880 ; wlj
O_3 C HC 1 123.000 292.880 ; wlj
O_2 C_2 HC 1 123.000 292.880 ; wlj
NC C HC 1 122.000 292.880 ; wlj
NC C_2 HC 1 122.000 292.880 ; wlj
CT C OH 1 108.000 585.760 ; RCOOH wlj 2/15/95
CT_2 C OH 1 108.000 585.760 ;
CT C CT 1 116.000 585.760 ; wlj 7/96
CT C_2 CT 1 116.000 585.760 ; wlj 7/96
CT C CA 1 116.000 585.760 ; wlj
CT C_2 CA 1 116.000 585.760 ; wlj
C= C CT 1 116.000 585.760 ; wlj
C= C_2 CT 1 116.000 585.760 ; wlj
CT C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
CT_2 C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
CT CT Cl 1 109.800 577.392 ; wlj - from MM2
C CT Cl 1 109.800 577.392 ; wlj
C CT_2 Cl 1 109.800 577.392 ;
CA CA Cl 1 120.000 627.600 ;
CM CM Cl 1 121.500 627.600 ;
Cl CM HC 1 114.000 502.080 ;
Cl CT Cl 1 111.700 652.704 ;
HC CT Cl 1 107.600 426.768 ;
CT CT Br 1 110.000 577.392 ;
C CT Br 1 109.800 577.392 ;
C_2 CT Br 1 109.800 577.392 ;
C_3 CT Br 1 109.800 577.392 ;
CT C Cl 1 109.000 627.600 ;
CT C_2 Cl 1 109.000 627.600 ; wlj
CT C Br 1 109.000 627.600 ; wlj
CT C_2 Br 1 109.000 627.600 ; wlj
O C Cl 1 119.000 627.600 ; wlj
O_2 C Cl 1 119.000 627.600 ; wlj
O_3 C Cl 1 119.000 627.600 ; wlj
O_2 C_2 Cl 1 119.000 627.600 ; wlj
O C Br 1 119.000 627.600 ; wlj
O_2 C Br 1 119.000 627.600 ; wlj
O_3 C Br 1 119.000 627.600 ; wlj
O_2 C_2 Br 1 119.000 627.600 ; wlj
CA CA Br 1 120.000 627.600 ; wlj
CM CM Br 1 120.000 627.600 ; wlj
Br CM HC 1 114.000 502.080 ; wlj
Br CT Br 1 111.700 652.704 ; wlj
HC CT Br 1 107.600 426.768 ; wlj
CA CA I 1 120.000 627.600 ; wlj
CA CA F 1 120.000 669.440 ; wlj
CM CM F 1 121.500 669.440 ; wlj
C CM F 1 121.500 669.440 ; wlj
F CM HC 1 112.000 418.400 ; wlj
F CM F 1 108.000 669.440 ; wlj
F C O 1 121.000 669.440 ; wlj
F C O_2 1 121.000 669.440 ; wlj
F C O_3 1 121.000 669.440 ; wlj
F C_2 O_2 1 121.000 669.440 ; wlj
F C CT 1 111.000 669.440 ; wlj
F C_2 CT 1 111.000 669.440 ; wlj
N C O 1 122.900 669.440 ; AA(OL)
N C O_2 1 122.900 669.440 ; AA(OL)
N C O_3 1 122.900 669.440 ; AA(OL)
N C_2 O_2 1 122.900 669.440 ; AA(OL)
N C N 1 114.200 585.760 ; copy from above for Urea (jtr 5-14-91)
N C_2 N 1 114.200 585.760 ; copy from above for Urea (jtr 5-14-91)
N* C NA 1 115.400 585.760 ; URA
N* C_2 NA 1 115.400 585.760 ; URA
N* C NC 1 118.600 585.760 ; CYT
N* C_2 NC 1 118.600 585.760 ; CYT
NA C NA 1 118.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
NA C_2 NA 1 118.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
N* C O 1 120.900 669.440 ; URA,CYT
N* C O_2 1 120.900 669.440 ; URA,CYT
N* C O_3 1 120.900 669.440 ; URA,CYT
N* C_2 O_2 1 120.900 669.440 ; URA,CYT
NA C O 1 120.600 669.440 ; URA(2),GUA
NA C O_2 1 120.600 669.440 ; URA(2),GUA
NA C O_3 1 120.600 669.440 ; URA(2),GUA
NA C_2 O_2 1 120.600 669.440 ; URA(2),GUA
NC C O 1 122.500 669.440 ; CYT
NC C O_2 1 122.500 669.440 ; CYT
NC C O_3 1 122.500 669.440 ; CYT
NC C_2 O_2 1 122.500 669.440 ; CYT
NC C NA 1 118.600 585.760 ;
NC C_2 NA 1 118.600 585.760 ;
NA CM H4 1 119.100 292.880 ;
N CA HA 1 119.100 292.880 ; wlj
ON NO ON 1 125.000 669.440 ; wlj nitro
O_3 C OH 1 121.000 669.440 ; RCOOH wlj 2/15/95
O2 C_3 O2 1 126.000 669.440 ; GLU(OL) SCH JPC 79,2379
CB C* CT 1 128.600 585.760 ; TRP(OL)
CB C* CW 1 106.400 711.280 ; TRP(OL)
CT C* CW 1 125.000 585.760 ; TRP(OL)
CB CS CT 1 128.600 585.760 ;
CB CS CW 1 106.400 711.280 ;
CT CS CW 1 125.000 585.760 ; TRP(OL)
CT CT NT 1 109.470 470.281 ; wlj - MM3 based - JACS 112, 8314 (90)
C3 CT NT 1 109.470 470.281 ; wlj - MM3 based - JACS 112, 8314 (90)
CT CT_2 NT 1 109.470 470.281 ;
C CA CA 1 120.000 711.280 ; TYR(OL)
C_2 CA CA 1 120.000 711.280 ; TYR(OL)
C_3 CA CA 1 120.000 711.280 ; TYR(OL)
C CA HA 1 120.000 292.880 ;
C_2 CA HA 1 120.000 292.880 ;
C_3 CA HA 1 120.000 292.880 ;
CA CA CA 1 120.000 527.184 ; PHE(OL)
CA C! CA 1 120.000 527.184 ; wlj
CA C! C! 1 120.000 527.184 ; wlj
CA CA C! 1 120.000 527.184 ; wlj
CA C! CR 1 120.000 527.184 ; wlj
CA C! CS 1 120.000 527.184 ; wlj
CA C! CW 1 120.000 527.184 ; wlj
CA C! CU 1 120.000 527.184 ; wlj
CA C! CV 1 120.000 527.184 ; wlj
CA CA CB 1 120.000 527.184 ; TRP(OL)
CA CA CN 1 120.000 711.280 ; TRP(OL)
CA CA CM 1 124.000 585.760 ; wlj/mp
CA CM CT 1 119.700 711.280 ; wlj/mp
CA CM C= 1 117.000 711.280 ;
CA CA CT 1 120.000 585.760 ; PHE(OL)
CA CA NT 1 120.100 585.760 ; wlj/rr anilines
CA CA HA 1 120.000 292.880 ;
C! CA HA 1 120.000 292.880 ; wlj
CT NC CQ 1 118.600 585.760 ;
CT NC NZ 1 120.000 585.760 ; wlj azide
NC NZ NZ 1 180.000 836.800 ; wlj azide
CT CT NC 1 109.000 543.920 ; wlj azide
NC CA HA 1 116.000 292.880 ; wlj 12/96 based on pyridine
CA CA NC 1 124.000 585.760 ; wlj -idem-
CA C! NC 1 124.000 585.760 ; wlj -idem-
C! CA NC 1 124.000 585.760 ; wlj -idem-
C! C! NC 1 124.000 585.760 ; wlj -idem-
CA NC CA 1 117.000 585.760 ; wlj -idem-
CA NC C! 1 117.000 585.760 ; wlj -idem-
CA NC CY 1 125.800 585.760 ; wlj
CA CA CW 1 107.400 585.760 ; wlj 1/97 based on pyrrole
CV NA H 1 120.000 292.880 ;
CW NA CW 1 109.800 585.760 ; wlj -idem-
CW NA CT 1 125.800 585.760 ;
CV CW NA 1 106.300 585.760 ; wlj 1/97 based on imidazole
CV CW N 1 106.300 585.760 ; wlj imidazole
CW CV NB 1 111.000 585.760 ; wlj -idem-
CW NA CR 1 109.800 585.760 ; wlj -idem-
CB NA CR 1 109.800 585.760 ; wlj
CW C= C= 1 106.000 292.880 ; wlj
CA NA CK 1 109.800 585.760 ; wlj
NC CA CT 1 116.000 585.760 ; wlj
NC CQ CT 1 115.500 585.760 ; wlj
NC CQ O 1 122.500 669.440 ;
NB CV CT 1 124.500 585.760 ; wlj
CA CV NB 1 111.000 585.760 ; wlj
CA NC NC 1 117.000 585.760 ; wlj pyridazine
CT NC NC 1 117.000 585.760 ; wlj azo
OS CW CS 1 110.600 585.760 ; wlj
OS CW CA 1 110.600 585.760 ; wlj
OS CW C= 1 110.000 585.760 ; wlj furan
CW OS CW 1 106.500 585.760 ; wlj furan
CW OS CB 1 106.500 585.760 ; wlj furan
CR OS CB 1 106.500 585.760 ; wlj furan
OS CW HA 1 113.400 292.880 ; wlj furan
S CW HA 1 113.400 292.880 ; wlj
S CR CA 1 111.000 585.760 ; wlj
S CR HA 1 113.400 292.880 ; wlj
S CW CV 1 111.000 585.760 ; wlj
S CW CS 1 111.000 585.760 ; wlj
S CW N 1 115.000 585.760 ;
NA CW CS 1 107.700 585.760 ; wj/nm
CW CS CS 1 107.300 585.760 ; -idem-
CW CS HA 1 125.700 292.880 ; -idem-
CW CS C! 1 125.700 585.760 ; -idem-
CS CW C! 1 132.100 585.760 ; -idem-
CS CS C! 1 127.500 585.760 ; -idem-
CS CW HA 1 132.100 292.880 ; -idem-
CS CW CT 1 132.100 585.760 ; -idem-
CS CW CA 1 132.100 585.760 ; -idem-
CS CS HA 1 127.500 292.880 ; -idem-
CU NB NA 1 104.100 585.760 ; -idem-
CW NB NA 1 104.100 585.760 ; -idem-
NB CU HA 1 118.900 292.880 ; -idem-
NB CU CA 1 111.900 585.760 ; -idem-
NB CU CT 1 118.900 585.760 ; -idem-
NB CW CT 1 118.900 585.760 ; -idem-
NB CW S 1 115.000 585.760 ;
CU CS CW 1 103.800 585.760 ; -idem-
CW CS CW 1 103.800 585.760 ; -idem-
NB CU CS 1 111.900 585.760 ; -idem-
NB CW CS 1 111.900 585.760 ; -idem-
CA CU HA 1 128.600 292.880 ; -idem-
CU CA HA 1 128.200 292.880 ; -idem-
CU CA CW 1 103.800 585.760 ; -idem-
CU NB OS 1 105.300 585.760 ; -idem-
NB NA CW 1 113.100 468.608 ; -idem-
CB NA NB 1 113.100 468.608 ; -idem-
CR NA CT 1 125.800 585.760 ;
CR NA NB 1 113.100 468.608 ; -idem-
NB NA H 1 118.400 468.608 ; -idem-
NB NA CA 1 118.400 585.760 ; -idem-
NB NA CT 1 118.400 585.760 ; -idem-
CW OS NB 1 108.900 585.760 ; -idem-
NB CR OS 1 115.000 585.760 ; -idem-
NB CR S 1 115.000 585.760 ; -idem-
CR OS CW 1 104.000 585.760 ; -idem-
CV CW OS 1 108.000 585.760 ; -idem-
HA CR OS 1 117.000 292.880 ; -idem-
OS CM HC 1 114.500 292.880 ;
CB CA HA 1 120.000 292.880 ;
CB CA N2 1 123.500 585.760 ; ADE
CB CA NC 1 117.300 585.760 ; ADE
CM CA N2 1 120.100 585.760 ;
CA CA N2 1 120.100 585.760 ; wlj
CM CA NC 1 121.500 585.760 ;
CM CA NA 1 121.500 585.760 ; copy from above for CytH+ (jtr 5-14-91)
CN CA HA 1 120.000 292.880 ;
NY CA NY 1 111.800 585.760 ; jtr: neutral ARG
NZ CA NY 1 124.100 585.760 ; jtr: neutral ARG
CA NZ H 1 113.000 292.880 ; jtr: neutral ARG
CA NZ H3 1 113.000 292.880 ; jtr: neutral ARG
CA NY H 1 112.500 418.400 ; jtr: neutral ARG
CA NY H3 1 112.500 418.400 ; jtr: neutral ARG
CA NY CT 1 120.500 418.400 ; jtr: neutral ARG
H NY H 1 106.400 364.845 ; jtr: neutral ARG
H3 NY H3 1 106.400 364.845 ; jtr: neutral ARG
CT NY H 1 109.500 292.880 ; jtr: neutral ARG
CT NY H3 1 109.500 292.880 ; jtr: neutral ARG
CT CT NY 1 111.200 669.440 ; jtr: neutral ARG
HC CT NY 1 109.500 292.880 ; jtr: neutral ARG
N2 CA N2 1 120.000 585.760 ; ARG(OL)
N2 CA NA 1 116.000 585.760 ; GUA
N2 CA NC 1 119.300 585.760 ; ADE,GUA
N2 CQ NC 1 119.300 585.760 ; wlj
N2 CQ N 1 116.000 585.760 ; wlj
NA CA NC 1 123.300 585.760 ; GUA
C CB CB 1 119.200 711.280 ; GUA
C_2 CB CB 1 119.200 711.280 ; GUA
C_3 CB CB 1 119.200 711.280 ; GUA
C CB NB 1 130.000 585.760 ; GUA
C_2 CB NB 1 130.000 585.760 ; GUA
C_3 CB NB 1 130.000 585.760 ; GUA
N CQ NC 1 123.300 585.760 ; wlj
C CS CW 1 130.000 585.760 ; wj
C_2 CS CW 1 130.000 585.760 ; wj
C_3 CS CW 1 130.000 585.760 ; wj
C CB CW 1 130.000 585.760 ; wj
C_2 CB CW 1 130.000 585.760 ; wj
C_3 CB CW 1 130.000 585.760 ; wj
C* CB CA 1 134.900 711.280 ; TRP(OL)
CA CB CA 1 134.900 711.280 ; TRP(OL)
C* CB CN 1 108.800 711.280 ; TRP(OL)
CS CB CA 1 134.900 711.280 ;
CS CB CN 1 108.800 711.280 ;
CA CB CB 1 117.300 711.280 ; ADE
CA CB CN 1 116.200 711.280 ; TRP
CA CB NB 1 132.400 585.760 ; ADE
CB CB N* 1 106.200 585.760 ; GUA,ADE
CB CB NA 1 106.200 585.760 ; wlj
CS CR NA 1 106.200 585.760 ; wj
CR CS CW 1 110.400 585.760 ; wj
CB CB NC 1 127.700 585.760 ; GUA,ADE
CB CB N 1 127.700 585.760 ; wj
CS CR NC 1 127.700 585.760 ; wj
N* CB NC 1 126.200 585.760 ; GUA,ADE
NA CB NC 1 126.200 585.760 ; wlj
NB CB N 1 126.200 585.760 ; wj
NB CR N 1 126.200 585.760 ; wj
NA CR NC 1 126.200 585.760 ; wj
CT CW CV 1 130.700 585.760 ; jtr: HID CB-CG-CD2
CT CV CW 1 130.700 585.760 ; jtr: HIE CB-CG-CD2
CT CX CX 1 130.700 585.760 ; jtr: HIP CB-CG-CD2
CT CW CW 1 120.000 585.760 ;
CW CW NA 1 120.000 585.760 ;
CA CA NA 1 108.700 585.760 ; TRP(OL)
N* CK NB 1 113.900 585.760 ;
NA CK NB 1 113.900 585.760 ; wlj
NA CK H5 1 123.050 292.880 ;
N* CK H5 1 123.050 292.880 ;
NB CK H5 1 123.050 292.880 ;
C CM C3 1 119.700 711.280 ; THY
C_2 CM C3 1 119.700 711.280 ; THY
C_3 CM C3 1 119.700 711.280 ; THY
C CM CM 1 120.700 711.280 ;
C_2 CM CM 1 120.700 711.280 ;
C_3 CM CM 1 120.700 711.280 ;
C CM CT 1 119.700 585.760 ;
C_2 CM CT 1 119.700 585.760 ;
C_3 CM CT 1 119.700 585.760 ;
C CA CT 1 119.700 585.760 ; wlj
C_2 CA CT 1 119.700 585.760 ; wlj
C_3 CA CT 1 119.700 585.760 ; wlj
C CM HC 1 119.700 292.880 ;
C_2 CM HC 1 119.700 292.880 ;
C_3 CM HC 1 119.700 292.880 ;
CA CM CM 1 117.000 711.280 ;
CA CM HC 1 123.300 292.880 ;
CM CM CT 1 124.000 585.760 ; wlj
CM C= C= 1 124.000 585.760 ; wlj
CM C= C 1 118.700 585.760 ; wlj
CM C= C_2 1 118.700 585.760 ; wlj
CM C= C_3 1 118.700 585.760 ; wlj
CM C= CT 1 124.000 585.760 ; wlj
C= C= CT 1 124.000 585.760 ; wlj
CT CM C= 1 124.000 585.760 ; mwm
CM CT CM 1 112.400 527.184 ; mwm
CM CT OS 1 120.000 585.760 ;
CM CT OH 1 109.500 418.400 ;
CM CM HC 1 120.000 292.880 ; wlj
CM CM H4 1 119.700 292.880 ;
CM C= HC 1 120.000 292.880 ; wlj
C= CM HC 1 120.000 292.880 ; wlj
C= C= HC 1 120.000 292.880 ; wlj
C C= HC 1 119.700 292.880 ;
C_2 C= HC 1 119.700 292.880 ;
C_3 C= HC 1 119.700 292.880 ;
CT C HC 1 115.000 292.880 ; wlj
CT C_2 HC 1 115.000 292.880 ; wlj
CA C HC 1 115.000 292.880 ; wlj
CA C_2 HC 1 115.000 292.880 ; wlj
CT CM HC 1 117.000 292.880 ; wlj
HC CM HC 1 117.000 292.880 ; wlj
CT CM CT 1 130.000 585.760 ; wlj
CT C+ CT 1 120.000 1445.990 ; wlj JACS 94, 4632 (1972)
CT C+ HC 1 120.000 1204.992 ; wlj -idem-
CT CT C+ 1 105.000 527.184 ; wlj
HC CT C+ 1 105.000 292.880 ; wlj
CM CM N* 1 121.200 585.760 ;
CM CM NA 1 121.200 585.760 ; copy from above for CytH+ (jtr 5-14-91)
HC CM N* 1 119.100 292.880 ;
HC CM NA 1 119.100 292.880 ; copy from above for CytH+ (jtr 5-14-91)
CA CN CB 1 122.700 711.280 ; TRP
CA CN NA 1 132.800 585.760 ; TRP(OL)
CB CA CW 1 106.400 527.184 ;
CB CA CT 1 128.600 585.760 ;
CB CN NA 1 104.400 585.760 ;
HA CQ NC 1 115.450 292.880 ;
H5 CQ NC 1 115.450 292.880 ;
NC CQ NC 1 129.100 585.760 ;
HA CR NA 1 120.000 292.880 ;
HA CX NA 1 120.000 292.880 ; jtr: HIP HD2-CD2-NE2
HA CR NB 1 120.000 292.880 ;
HA CK N* 1 120.000 292.880 ;
HA CK NA 1 120.000 292.880 ; wlj
HA CK NB 1 120.000 292.880 ; wlj
NA CR NA 1 120.000 585.760 ; HISP(OL)
NA CR NB 1 120.000 585.760 ; HIS(OL)
NA CR CT 1 125.000 585.760 ; wlj
NB CR CT 1 125.000 585.760 ; wlj
NA CR SY 1 120.000 585.760 ; wlj
NB CR SY 1 120.000 585.760 ; wlj
C CT CT 1 111.100 527.184 ; AA
C_2 CT CT 1 111.100 527.184 ; AA
C_3 CT CT 1 111.100 527.184 ; AA
C CT CT_2 1 111.100 527.184 ; AA
C_2 CT CT_2 1 111.100 527.184 ; AA
C_3 CT CT_2 1 111.100 527.184 ; AA
C CT_2 CT 1 111.100 527.184 ; AA
C_2 CT_2 CT 1 111.100 527.184 ; AA
C_3 CT_2 CT 1 111.100 527.184 ; AA
CM CT CT 1 111.100 527.184 ; -idem- wlj
CW CT HC 1 109.500 292.880 ; jtr: HID HB-CB-CG
CV CT HC 1 109.500 292.880 ; jtr: HIE HB-CB-CG
CX CT HC 1 109.500 292.880 ; jtr: HIP HB-CB-CG
C CT HC 1 109.500 292.880 ;
C_2 CT HC 1 109.500 292.880 ;
C_3 CT HC 1 109.500 292.880 ;
C CT_2 HC 1 109.500 292.880 ;
C_2 CT_2 HC 1 109.500 292.880 ;
C_3 CT_2 HC 1 109.500 292.880 ;
C CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C_2 CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C_3 CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C_2 CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C_3 CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C CT NC 1 110.100 527.184 ; wj
C_2 CT NC 1 110.100 527.184 ; wj
C_3 CT NC 1 110.100 527.184 ; wj
C* CT CT 1 115.600 527.184 ; TRP(OL)
C* CT CT_2 1 115.600 527.184 ; TRP(OL)
C* CT HC 1 109.500 292.880 ;
CS CT CT 1 115.600 527.184 ; wj
CS CT HC 1 109.500 292.880 ; wj
CA CT CT 1 114.000 527.184 ; PHE(OL) SCH JPC 79,2379
CA CT CT_2 1 114.000 527.184 ; PHE(OL) SCH JPC 79,2379
CA CT HC 1 109.500 292.880 ;
CW CT CT 1 114.000 527.184 ; jtr: HID CA-CB-CG
CW CT CT_2 1 114.000 527.184 ; jtr: HID CA-CB-CG
CV CT CT 1 114.000 527.184 ; jtr: HIE CA-CB-CG
CV CT CT_2 1 114.000 527.184 ; jtr: HIE CA-CB-CG
CX CT CT 1 114.000 527.184 ; jtr: HIP CA-CB-CG
CX CT CT_2 1 114.000 527.184 ; jtr: HIP CA-CB-CG
CM CT HC 1 109.500 292.880 ;
C= CT HC 1 109.500 292.880 ; wlj
CT CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
CT_2 CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
CT CT_2 CT 1 112.700 488.273 ; CHARMM 22 parameter file
CT CT CT_3 1 112.700 488.273 ; CHARMM 22 parameter file
C3 CT C3 1 109.500 334.720 ;
C3 CT C 1 109.500 527.184 ; from CA-CT-CT
CT_2 CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
CT CT_2 HC 1 110.700 313.800 ; CHARMM 22 parameter file
CT CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
CT CT_3 HC 1 110.700 313.800 ; CHARMM 22 parameter file
CT_3 CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
CT CT_4 HC 1 110.700 313.800 ; Trifluoroethanol
CT CT N 1 109.700 669.440 ; ALA JACS 94, 2657
CT CT_2 N 1 109.700 669.440 ; ALA JACS 94, 2657
CT CT_3 N 1 109.700 669.440 ; Pro CD
CT CT_3 NT 1 109.700 669.440 ; Pro CD
CT CT N* 1 109.500 418.400 ;
CT CT N2 1 111.200 669.440 ; ARG JCP 76, 1439
C CT N3 1 111.200 669.440 ; Amino terminal residues
C_2 CT N3 1 111.200 669.440 ; Amino terminal residues
C_3 CT N3 1 111.200 669.440 ; Amino terminal residues
C CT_2 N3 1 111.200 669.440 ; Amino terminal residues
C_2 CT_2 N3 1 111.200 669.440 ; Amino terminal residues
C_3 CT_2 N3 1 111.200 669.440 ; Amino terminal residues
C CT NT 1 111.200 669.440 ; wlj
C CT_2 NT 1 111.200 669.440 ; wlj
C_2 CT NT 1 111.200 669.440 ; wlj
C_3 CT NT 1 111.200 669.440 ; wlj
CA CT N 1 109.700 669.440 ;
CA CT NT 1 111.200 669.440 ; wlj
CA CT NA 1 111.200 669.440 ; wlj
CT CT NA 1 111.200 669.440 ;
CT CA N 1 109.700 669.440 ; MDDR
CT CT N3 1 111.200 669.440 ; LYS(OL) JCP 76, 1439
CT CT_2 N3 1 111.200 669.440 ; LYS(OL) JCP 76, 1439
CT CT_3 N3 1 111.200 669.440 ; CD
CT CT OH 1 109.500 418.400 ;
CT_2 CT OH 1 109.500 418.400 ;
CT CT_4 OH 1 109.500 418.400 ; Trifluoroethanol
CA CT OH 1 109.500 418.400 ; wlj
CT CT OS 1 109.500 418.400 ;
CA CT OS 1 109.500 418.400 ;
CT CT S 1 114.700 418.400 ; CYX SCHERAGA JPC 79,1428
CT_2 CT S 1 114.700 418.400 ; CYX SCHERAGA JPC 79,1428
CT CT SH 1 108.600 418.400 ; CYS
CT_2 CT SH 1 108.600 418.400 ; CYS
CA CT S 1 114.700 418.400 ; wlj
CW CT S 1 114.700 418.400 ; wlj
CT NT H 1 109.500 292.880 ;
CT_3 NT H 1 109.500 292.880 ;
CT_2 NT H 1 109.500 292.880 ;
CA NT H 1 111.000 292.880 ; wlj/rr anilines
CA NT CT 1 109.500 418.400 ; -idem-
CT NT CT 1 107.200 433.462 ; wlj - MM3 based JACS 112, 8314 (90)
CT NT C3 1 107.200 433.462 ; -idem-
C3 NT C3 1 107.200 433.462 ; -idem-
HC CT HC 1 107.800 276.144 ; CHARMM 22 parameter file
HC CT_2 HC 1 107.800 276.144 ; CHARMM 22 parameter file
HC CT_3 HC 1 107.800 276.144 ; CHARMM 22 parameter file
HC CT_4 HC 1 107.800 276.144 ; Trifluoroethanol
CY CY HC 1 117.200 313.800 ; cyclopropanes - wlj 10/97
CY CY CY 1 60.000 251.040 ; -idem-
CY CY CT 1 117.200 313.800 ; -idem-
CY CT HC 1 110.700 313.800 ; -idem-
HC CY HC 1 114.300 292.880 ; -idem-
HC CY CT 1 114.300 292.880 ; -idem-
CY CY NC 1 89.000 669.440 ;
HC CY NC 1 109.500 292.880 ; small rings
HC CY N 1 108.000 292.880 ; -idem-
CY CY N 1 126.000 313.800 ; -idem-
HC CY S 1 108.000 313.800 ; -idem-
CY CY S 1 128.000 460.240 ; -idem-
CY N C 1 128.000 460.240 ; -idem-
CY N H 1 113.000 334.720 ; -idem-
CY S CT 1 94.000 518.816 ; -idem-
HC CT N 1 109.500 292.880 ;
HC CT_2 N 1 109.500 292.880 ;
HC CT_3 N 1 109.500 292.880 ;
HC CT_3 NT 1 109.500 292.880 ;
HC CT N* 1 109.500 292.880 ;
HC CT NA 1 109.500 292.880 ; copy from above for CytH+ (jtr 5-14-91)
HC CT N2 1 109.500 292.880 ;
HC CT N3 1 109.500 292.880 ;
HC CT_2 N3 1 109.500 292.880 ;
HC CT_3 N3 1 109.500 292.880 ;
HC CT NT 1 109.500 292.880 ; JACS 115, 9620 (93)
HC CT_2 NT 1 109.500 292.880 ;
HC CT NC 1 109.500 292.880 ;
HC CT OH 1 109.500 292.880 ;
C CT OH 1 109.500 418.400 ;
C_2 CT OH 1 109.500 418.400 ;
C_3 CT OH 1 109.500 418.400 ;
HC CT_4 OH 1 109.500 292.880 ; fluoroethanol
HC CT OS 1 109.500 292.880 ; SUG
HC CT S 1 109.500 292.880 ;
HC CT P 1 109.500 343.088 ; wlj 11/95 MM3 based JACS 114, 8536 (92)
CT CT P 1 109.500 359.824 ; -idem-
CA CT P 1 109.500 359.824 ; -idem-
CT CT P+ 1 109.500 359.824 ; wlj 9/97
CT P+ CT 1 109.500 376.560 ; -idem- AMBER OS-P-OS
HC CT P+ 1 109.500 343.088 ; -idem-
HC CT SH 1 109.500 292.880 ;
N* CT OS 1 109.500 418.400 ;
CW CW NB 1 120.000 585.760 ;
HA CV NB 1 120.000 292.880 ;
C* CW HA 1 120.000 292.880 ;
C* CW NA 1 108.700 585.760 ; TRP(OL)
H4 CW NA 1 120.000 292.880 ;
HA CA NA 1 120.000 292.880 ;
C N C3 1 121.900 418.400 ;
C N CT 1 121.900 418.400 ;
C N CT_2 1 121.900 418.400 ;
C N CT_3 1 121.900 418.400 ;
C N CA 1 121.900 418.400 ; wlj
C N H 1 119.800 292.880 ; AA(OL)
C3 N H 1 118.400 317.984 ;
CT N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CT_2 N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CT_2 N CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CT_3 N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CT_3 N CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CT_3 NT CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CA N CT 1 118.000 418.400 ; wj
CA NC CT 1 118.000 418.400 ; wj
CT N H 1 118.400 317.984 ;
CT_2 N H 1 118.400 317.984 ;
CT_3 N H 1 118.400 317.984 ;
CT_3 N H3 1 118.400 317.984 ;