/usr/share/gromacs/top/amber99.ff/aminoacids.rtp is in gromacs-data 2018.1-1.
This file is owned by root:root, with mode 0o644.
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3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 3307 3308 3309 3310 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350 3351 3352 3353 3354 3355 3356 3357 3358 3359 3360 3361 3362 3363 3364 3365 3366 3367 3368 3369 3370 3371 3372 3373 3374 3375 3376 3377 3378 3379 3380 3381 3382 3383 3384 3385 3386 3387 3388 3389 3390 3391 3392 3393 3394 3395 3396 3397 3398 3399 3400 3401 3402 3403 3404 3405 3406 3407 3408 3409 3410 3411 3412 | [ bondedtypes ]
; Column 1 : default bondtype
; Column 2 : default angletype
; Column 3 : default proper dihedraltype
; Column 4 : default improper dihedraltype
; Column 5 : This controls the generation of dihedrals from the bonding.
; All possible dihedrals are generated automatically. A value of
; 1 here means that all these are retained. A value of
; 0 here requires generated dihedrals be removed if
; * there are any dihedrals on the same central atoms
; specified in the residue topology, or
; * there are other identical generated dihedrals
; sharing the same central atoms, or
; * there are other generated dihedrals sharing the
; same central bond that have fewer hydrogen atoms
; Column 6 : number of neighbors to exclude from non-bonded interactions
; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
; 0 = do not generate such
; Column 8 : 1 = remove proper dihedrals if found centered on the same
; bond as an improper dihedral
; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
; now: water, ions, urea, terminal caps, AA's and terminal AA's
; tip3p
[ HOH ]
[ atoms ]
OW OW -0.834 0
HW1 HW 0.417 0
HW2 HW 0.417 0
[ bonds ]
OW HW1
OW HW2
; tip4p
[ HO4 ]
[ atoms ]
OW OW_tip4p 0.00 0
HW1 HW 0.52 0
HW2 HW 0.52 0
MW MW -1.04 0
[ bonds ]
OW HW1
OW HW2
[ IB+ ] ; big positive ion
[ atoms ]
IB IB 1.00000 1
[ CA ]
[ atoms ]
CA C0 2.00000 1
[ CL ]
[ atoms ]
CL Cl -1.00000 1
[ NA ]
[ atoms ]
NA Na 1.00000 1
[ MG ]
[ atoms ]
MG MG 2.00000 1
[ K ]
[ atoms ]
K K 1.00000 1
[ RB ]
[ atoms ]
RB Rb 1.00000 1
[ CS ]
[ atoms ]
CS Cs 1.00000 1
[ LI ]
[ atoms ]
LI Li 1.00000 1
[ ZN ]
[ atoms ]
ZN Zn 2.00000 1
[ URE ] ; urea added in by EJS, resp charges by Jim Caldwell
[ atoms ]
C C 0.880229 1
O O -0.613359 2
N1 N -0.923545 3
H11 H 0.395055 4
H12 H 0.395055 5
N2 N -0.923545 6
H21 H 0.395055 7
H22 H 0.395055 8
[ bonds ]
C N1
C N2
C O
N1 H11
N1 H12
N2 H21
N2 H22
[ impropers ]
N1 N2 C O
C H11 N1 H12
C H21 N2 H22
[ ACE ]
[ atoms ]
HH31 HC 0.11230 1
CH3 CT -0.36620 2
HH32 HC 0.11230 3
HH33 HC 0.11230 4
C C 0.59720 5
O O -0.56790 6
[ bonds ]
HH31 CH3
CH3 HH32
CH3 HH33
CH3 C
C O
[ impropers ]
CH3 +N C O
[ NME ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CH3 CT -0.14900 3
HH31 H1 0.09760 4
HH32 H1 0.09760 5
HH33 H1 0.09760 6
[ bonds ]
N H
N CH3
CH3 HH31
CH3 HH32
CH3 HH33
-C N
[ impropers ]
-C CH3 N H
[ NHE ]
[ atoms ]
N N -0.46300 1
H1 H 0.23150 2
H2 H 0.23150 3
[ bonds ]
N H1
N H2
-C N
[ impropers ]
-C H1 N H2
[ NH2 ]
[ atoms ]
N N -0.46300 1
H1 H 0.23150 2
H2 H 0.23150 3
[ bonds ]
N H1
N H2
-C N
[ impropers ]
-C H1 N H2
; Next are non-terminal AA's
[ ALA ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.03370 3
HA H1 0.08230 4
CB CT -0.18250 5
HB1 HC 0.06030 6
HB2 HC 0.06030 7
HB3 HC 0.06030 8
C C 0.59730 9
O O -0.56790 10
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB HB3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ GLY ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.02520 3
HA1 H1 0.06980 4
HA2 H1 0.06980 5
C C 0.59730 6
O O -0.56790 7
[ bonds ]
N H
N CA
CA HA1
CA HA2
CA C
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ SER ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.02490 3
HA H1 0.08430 4
CB CT 0.21170 5
HB1 H1 0.03520 6
HB2 H1 0.03520 7
OG OH -0.65460 8
HG HO 0.42750 9
C C 0.59730 10
O O -0.56790 11
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB OG
OG HG
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ THR ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.03890 3
HA H1 0.10070 4
CB CT 0.36540 5
HB H1 0.00430 6
CG2 CT -0.24380 7
HG21 HC 0.06420 8
HG22 HC 0.06420 9
HG23 HC 0.06420 10
OG1 OH -0.67610 11
HG1 HO 0.41020 12
C C 0.59730 13
O O -0.56790 14
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB OG1
CG2 HG21
CG2 HG22
CG2 HG23
OG1 HG1
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ LEU ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.05180 3
HA H1 0.09220 4
CB CT -0.11020 5
HB1 HC 0.04570 6
HB2 HC 0.04570 7
CG CT 0.35310 8
HG HC -0.03610 9
CD1 CT -0.41210 10
HD11 HC 0.10000 11
HD12 HC 0.10000 12
HD13 HC 0.10000 13
CD2 CT -0.41210 14
HD21 HC 0.10000 15
HD22 HC 0.10000 16
HD23 HC 0.10000 17
C C 0.59730 18
O O -0.56790 19
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG
CG CD1
CG CD2
CD1 HD11
CD1 HD12
CD1 HD13
CD2 HD21
CD2 HD22
CD2 HD23
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ ILE ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.05970 3
HA H1 0.08690 4
CB CT 0.13030 5
HB HC 0.01870 6
CG2 CT -0.32040 7
HG21 HC 0.08820 8
HG22 HC 0.08820 9
HG23 HC 0.08820 10
CG1 CT -0.04300 11
HG11 HC 0.02360 12
HG12 HC 0.02360 13
CD CT -0.06600 14
HD1 HC 0.01860 15
HD2 HC 0.01860 16
HD3 HC 0.01860 17
C C 0.59730 18
O O -0.56790 19
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB CG1
CG2 HG21
CG2 HG22
CG2 HG23
CG1 HG11
CG1 HG12
CG1 CD
CD HD1
CD HD2
CD HD3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ VAL ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.08750 3
HA H1 0.09690 4
CB CT 0.29850 5
HB HC -0.02970 6
CG1 CT -0.31920 7
HG11 HC 0.07910 8
HG12 HC 0.07910 9
HG13 HC 0.07910 10
CG2 CT -0.31920 11
HG21 HC 0.07910 12
HG22 HC 0.07910 13
HG23 HC 0.07910 14
C C 0.59730 15
O O -0.56790 16
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG1
CB CG2
CG1 HG11
CG1 HG12
CG1 HG13
CG2 HG21
CG2 HG22
CG2 HG23
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ ASN ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.01430 3
HA H1 0.10480 4
CB CT -0.20410 5
HB1 HC 0.07970 6
HB2 HC 0.07970 7
CG C 0.71300 8
OD1 O -0.59310 9
ND2 N -0.91910 10
HD21 H 0.41960 11
HD22 H 0.41960 12
C C 0.59730 13
O O -0.56790 14
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG ND2
ND2 HD21
ND2 HD22
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CB ND2 CG OD1
CG HD21 ND2 HD22
[ GLN ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.00310 3
HA H1 0.08500 4
CB CT -0.00360 5
HB1 HC 0.01710 6
HB2 HC 0.01710 7
CG CT -0.06450 8
HG1 HC 0.03520 9
HG2 HC 0.03520 10
CD C 0.69510 11
OE1 O -0.60860 12
NE2 N -0.94070 13
HE21 H 0.42510 14
HE22 H 0.42510 15
C C 0.59730 16
O O -0.56790 17
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD NE2
NE2 HE21
NE2 HE22
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG NE2 CD OE1
CD HE21 NE2 HE22
[ ARG ]
[ atoms ]
N N -0.34790 1
H H 0.27470 2
CA CT -0.26370 3
HA H1 0.15600 4
CB CT -0.00070 5
HB1 HC 0.03270 6
HB2 HC 0.03270 7
CG CT 0.03900 8
HG1 HC 0.02850 9
HG2 HC 0.02850 10
CD CT 0.04860 11
HD1 H1 0.06870 12
HD2 H1 0.06870 13
NE N2 -0.52950 14
HE H 0.34560 15
CZ CA 0.80760 16
NH1 N2 -0.86270 17
HH11 H 0.44780 18
HH12 H 0.44780 19
NH2 N2 -0.86270 20
HH21 H 0.44780 21
HH22 H 0.44780 22
C C 0.73410 23
O O -0.58940 24
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD NE
NE HE
NE CZ
CZ NH1
CZ NH2
NH1 HH11
NH1 HH12
NH2 HH21
NH2 HH22
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
NE NH1 CZ NH2
CD CZ NE HE
CZ HH11 NH1 HH12
CZ HH21 NH2 HH22
[ HID ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.01880 3
HA H1 0.08810 4
CB CT -0.04620 5
HB1 HC 0.04020 6
HB2 HC 0.04020 7
CG CC -0.02660 8
ND1 NA -0.38110 9
HD1 H 0.36490 10
CE1 CR 0.20570 11
HE1 H5 0.13920 12
NE2 NB -0.57270 13
CD2 CV 0.12920 14
HD2 H4 0.11470 15
C C 0.59730 16
O O -0.56790 17
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 CD2
CD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG CE1 ND1 HD1
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ HIE ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.05810 3
HA H1 0.13600 4
CB CT -0.00740 5
HB1 HC 0.03670 6
HB2 HC 0.03670 7
CG CC 0.18680 8
ND1 NB -0.54320 9
CE1 CR 0.16350 10
HE1 H5 0.14350 11
NE2 NA -0.27950 12
HE2 H 0.33390 13
CD2 CW -0.22070 14
HD2 H4 0.18620 15
C C 0.59730 16
O O -0.56790 17
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB2
CB HB1
CB CG
CG ND1
CG CD2
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ HIP ]
[ atoms ]
N N -0.34790 1
H H 0.27470 2
CA CT -0.13540 3
HA H1 0.12120 4
CB CT -0.04140 5
HB1 HC 0.08100 6
HB2 HC 0.08100 7
CG CC -0.00120 8
ND1 NA -0.15130 9
HD1 H 0.38660 10
CE1 CR -0.01700 11
HE1 H5 0.26810 12
NE2 NA -0.17180 13
HE2 H 0.39110 14
CD2 CW -0.11410 15
HD2 H4 0.23170 16
C C 0.73410 17
O O -0.58940 18
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG CE1 ND1 HD1
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ TRP ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.02750 3
HA H1 0.11230 4
CB CT -0.00500 5
HB1 HC 0.03390 6
HB2 HC 0.03390 7
CG C* -0.14150 8
CD1 CW -0.16380 9
HD1 H4 0.20620 10
NE1 NA -0.34180 11
HE1 H 0.34120 12
CE2 CN 0.13800 13
CZ2 CA -0.26010 14
HZ2 HA 0.15720 15
CH2 CA -0.11340 16
HH2 HA 0.14170 17
CZ3 CA -0.19720 18
HZ3 HA 0.14470 19
CE3 CA -0.23870 20
HE3 HA 0.17000 21
CD2 CB 0.12430 22
C C 0.59730 23
O O -0.56790 24
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 NE1
NE1 HE1
NE1 CE2
CE2 CZ2
CE2 CD2
CZ2 HZ2
CZ2 CH2
CH2 HH2
CH2 CZ3
CZ3 HZ3
CZ3 CE3
CE3 HE3
CE3 CD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CD1 CE2 NE1 HE1
CE2 CH2 CZ2 HZ2
CZ2 CZ3 CH2 HH2
CH2 CE3 CZ3 HZ3
CZ3 CD2 CE3 HE3
CG NE1 CD1 HD1
CD1 CG CB CD2
[ PHE ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.00240 3
HA H1 0.09780 4
CB CT -0.03430 5
HB1 HC 0.02950 6
HB2 HC 0.02950 7
CG CA 0.01180 8
CD1 CA -0.12560 9
HD1 HA 0.13300 10
CE1 CA -0.17040 11
HE1 HA 0.14300 12
CZ CA -0.10720 13
HZ HA 0.12970 14
CE2 CA -0.17040 15
HE2 HA 0.14300 16
CD2 CA -0.12560 17
HD2 HA 0.13300 18
C C 0.59730 19
O O -0.56790 20
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ HZ
CZ CE2
CE2 HE2
CE2 CD2
CD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CE1 CE2 CZ HZ
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
[ TYR ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.00140 3
HA H1 0.08760 4
CB CT -0.01520 5
HB1 HC 0.02950 6
HB2 HC 0.02950 7
CG CA -0.00110 8
CD1 CA -0.19060 9
HD1 HA 0.16990 10
CE1 CA -0.23410 11
HE1 HA 0.16560 12
CZ C 0.32260 13
OH OH -0.55790 14
HH HO 0.39920 15
CE2 CA -0.23410 16
HE2 HA 0.16560 17
CD2 CA -0.19060 18
HD2 HA 0.16990 19
C C 0.59730 20
O O -0.56790 21
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ OH
CZ CE2
OH HH
CE2 HE2
CE2 CD2
CD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
CE1 CE2 CZ OH
[ GLU ]
[ atoms ]
N N -0.51630 1
H H 0.29360 2
CA CT 0.03970 3
HA H1 0.11050 4
CB CT 0.05600 5
HB1 HC -0.01730 6
HB2 HC -0.01730 7
CG CT 0.01360 8
HG1 HC -0.04250 9
HG2 HC -0.04250 10
CD C 0.80540 11
OE1 O2 -0.81880 12
OE2 O2 -0.81880 13
C C 0.53660 14
O O -0.58190 15
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD OE2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG OE1 CD OE2
[ ASP ]
[ atoms ]
N N -0.51630 1
H H 0.29360 2
CA CT 0.03810 3
HA H1 0.08800 4
CB CT -0.03030 5
HB1 HC -0.01220 6
HB2 HC -0.01220 7
CG C 0.79940 8
OD1 O2 -0.80140 9
OD2 O2 -0.80140 10
C C 0.53660 11
O O -0.58190 12
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG OD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CB OD1 CG OD2
[ LYS ]
[ atoms ]
N N -0.34790 1
H H 0.27470 2
CA CT -0.24000 3
HA H1 0.14260 4
CB CT -0.00940 5
HB1 HC 0.03620 6
HB2 HC 0.03620 7
CG CT 0.01870 8
HG1 HC 0.01030 9
HG2 HC 0.01030 10
CD CT -0.04790 11
HD1 HC 0.06210 12
HD2 HC 0.06210 13
CE CT -0.01430 14
HE1 HP 0.11350 15
HE2 HP 0.11350 16
NZ N3 -0.38540 17
HZ1 H 0.34000 18
HZ2 H 0.34000 19
HZ3 H 0.34000 20
C C 0.73410 21
O O -0.58940 22
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD CE
CE HE1
CE HE2
CE NZ
NZ HZ1
NZ HZ2
NZ HZ3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ ORN ] ; charges taken from amber99.prm of tinker 4.0
[ atoms ]
N N -0.34790 1
H H 0.27470 2
CA CT -0.24000 3
HA H1 0.14260 4
CB CT 0.00990 5
HB1 HC 0.03620 6
HB2 HC 0.03620 7
CG CT -0.02790 8
HG1 HC 0.06210 9
HG2 HC 0.06210 10
CD CT -0.01430 11
HD1 HP 0.11350 12
HD2 HP 0.11350 13
NE N3 -0.38540 14
HE1 H 0.34000 15
HE2 H 0.34000 16
HE3 H 0.34000 17
C C 0.73410 18
O O -0.58940 19
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD NE
NE HE1
NE HE2
NE HE3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ DAB ] ; sidechain charges fit to maintain heavy atom charge group trend LYS -> ORN -> DAB
[ atoms ]
N N -0.34790 1
H H 0.27470 2
CA CT -0.24000 3
HA H1 0.14260 4
CB CT 0.02920 5
HB1 HC 0.07470 6
HB2 HC 0.07470 7
CG CT -0.01430 8
HG1 HP 0.11350 9
HG2 HP 0.11350 10
ND N3 -0.38540 11
HD1 H 0.34000 12
HD2 H 0.34000 13
HD3 H 0.34000 14
C C 0.73410 15
O O -0.58940 16
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG ND
ND HD1
ND HD2
ND HD3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ LYN ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.07206 3
HA H1 0.09940 4
CB CT -0.04845 5
HB1 HC 0.03400 6
HB2 HC 0.03400 7
CG CT 0.06612 8
HG1 HC 0.01041 9
HG2 HC 0.01041 10
CD CT -0.03768 11
HD1 HC 0.01155 12
HD2 HC 0.01155 13
CE CT 0.32604 14
HE1 HP -0.03358 15
HE2 HP -0.03358 16
NZ N3 -1.03581 17
HZ1 H 0.38604 18
HZ2 H 0.38604 19
C C 0.59730 20
O O -0.56790 21
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD CE
CE HE1
CE HE2
CE NZ
NZ HZ1
NZ HZ2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ PRO ]
[ atoms ]
N N -0.25480 1
CD CT 0.01920 2
HD1 H1 0.03910 3
HD2 H1 0.03910 4
CG CT 0.01890 5
HG1 HC 0.02130 6
HG2 HC 0.02130 7
CB CT -0.00700 8
HB1 HC 0.02530 9
HB2 HC 0.02530 10
CA CT -0.02660 11
HA H1 0.06410 12
C C 0.58960 13
O O -0.57480 14
[ bonds ]
N CD
N CA
CD HD1
CD HD2
CD CG
CG HG1
CG HG2
CG CB
CB HB1
CB HB2
CB CA
CA HA
CA C
C O
-C N
[ impropers ]
CA +N C O
-C CD N CA
[ HYP ] ; S Park, R J Radmer, T E Klein & V S Pande (submitted).
[ atoms ]
N N -0.25480 1
CD2 CT 0.05950 2
HD21 H1 0.07000 3
HD22 H1 0.07000 4
CG CT 0.04000 5
HG H1 0.04160 6
OD1 OH -0.61340 7
HD1 HO 0.38510 8
CB CT 0.02030 9
HB1 HC 0.04260 10
HB2 HC 0.04260 11
CA CT 0.00470 12
HA H1 0.07700 13
C C 0.58960 14
O O -0.57480 15
[ bonds ]
N CD2
N CA
CD2 HD21
CD2 HD22
CD2 CG
CG HG
CG OD1
CG CB
OD1 HD1
CB HB1
CB HB2
CB CA
CA HA
CA C
C O
-C N
[ impropers ]
CA +N C O
-C CD2 N CA
[ CYS ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.02130 3
HA H1 0.11240 4
CB CT -0.12310 5
HB1 H1 0.11120 6
HB2 H1 0.11120 7
SG SH -0.31190 8
HG HS 0.19330 9
C C 0.59730 10
O O -0.56790 11
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
SG HG
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ CYM ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.03510 3
HA H1 0.05080 4
CB CT -0.24130 5
HB1 H1 0.11220 6
HB2 H1 0.11220 7
SG SH -0.88440 8
C C 0.59730 9
O O -0.56790 10
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ CYX ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.04290 3
HA H1 0.07660 4
CB CT -0.07900 5
HB1 H1 0.09100 6
HB2 H1 0.09100 7
SG S -0.10810 8
C C 0.59730 9
O O -0.56790 10
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ MET ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.02370 3
HA H1 0.08800 4
CB CT 0.03420 5
HB1 HC 0.02410 6
HB2 HC 0.02410 7
CG CT 0.00180 8
HG1 H1 0.04400 9
HG2 H1 0.04400 10
SD S -0.27370 11
CE CT -0.05360 12
HE1 H1 0.06840 13
HE2 H1 0.06840 14
HE3 H1 0.06840 15
C C 0.59730 16
O O -0.56790 17
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG SD
SD CE
CE HE1
CE HE2
CE HE3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
; non-terminal acidic AA's
[ ASH ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.03410 3
HA H1 0.08640 4
CB CT -0.03160 5
HB1 HC 0.04880 6
HB2 HC 0.04880 7
CG C 0.64620 8
OD1 O -0.55540 9
OD2 OH -0.63760 10
HD2 HO 0.47470 11
C C 0.59730 12
O O -0.56790 13
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG OD2
OD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CB OD1 CG OD2
[ GLH ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.01450 3
HA H1 0.07790 4
CB CT -0.00710 5
HB1 HC 0.02560 6
HB2 HC 0.02560 7
CG CT -0.01740 8
HG1 HC 0.04300 9
HG2 HC 0.04300 10
CD C 0.68010 11
OE1 O -0.58380 12
OE2 OH -0.65110 13
HE2 HO 0.46410 14
C C 0.59730 15
O O -0.56790 16
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD OE2
OE2 HE2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG OE1 CD OE2
; C-terminal AA's
[ CALA ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.17470 3
HA H1 0.10670 4
CB CT -0.20930 5
HB1 HC 0.07640 6
HB2 HC 0.07640 7
HB3 HC 0.07640 8
C C 0.77310 9
OC1 O2 -0.80550 10
OC2 O2 -0.80550 11
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB HB3
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CGLY ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.24930 3
HA1 H1 0.10560 4
HA2 H1 0.10560 5
C C 0.72310 6
OC1 O2 -0.78550 7
OC2 O2 -0.78550 8
[ bonds ]
N H
N CA
CA HA1
CA HA2
CA C
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CSER ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.27220 3
HA H1 0.13040 4
CB CT 0.11230 5
HB1 H1 0.08130 6
HB2 H1 0.08130 7
OG OH -0.65140 8
HG HO 0.44740 9
C C 0.81130 10
OC1 O2 -0.81320 11
OC2 O2 -0.81320 12
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB OG
OG HG
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CTHR ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.24200 3
HA H1 0.12070 4
CB CT 0.30250 5
HB H1 0.00780 6
CG2 CT -0.18530 7
HG21 HC 0.05860 8
HG22 HC 0.05860 9
HG23 HC 0.05860 10
OG1 OH -0.64960 11
HG1 HO 0.41190 12
C C 0.78100 13
OC1 O2 -0.80440 14
OC2 O2 -0.80440 15
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB OG1
CG2 HG21
CG2 HG22
CG2 HG23
OG1 HG1
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CLEU ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.28470 3
HA H1 0.13460 4
CB CT -0.24690 5
HB1 HC 0.09740 6
HB2 HC 0.09740 7
CG CT 0.37060 8
HG HC -0.03740 9
CD1 CT -0.41630 10
HD11 HC 0.10380 11
HD12 HC 0.10380 12
HD13 HC 0.10380 13
CD2 CT -0.41630 14
HD21 HC 0.10380 15
HD22 HC 0.10380 16
HD23 HC 0.10380 17
C C 0.83260 18
OC1 O2 -0.81990 19
OC2 O2 -0.81990 20
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG
CG CD1
CG CD2
CD1 HD11
CD1 HD12
CD1 HD13
CD2 HD21
CD2 HD22
CD2 HD23
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CILE ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.31000 3
HA H1 0.13750 4
CB CT 0.03630 5
HB HC 0.07660 6
CG2 CT -0.34980 7
HG21 HC 0.10210 8
HG22 HC 0.10210 9
HG23 HC 0.10210 10
CG1 CT -0.03230 11
HG11 HC 0.03210 12
HG12 HC 0.03210 13
CD CT -0.06990 14
HD1 HC 0.01960 15
HD2 HC 0.01960 16
HD3 HC 0.01960 17
C C 0.83430 18
OC1 O2 -0.81900 19
OC2 O2 -0.81900 20
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB CG1
CG2 HG21
CG2 HG22
CG2 HG23
CG1 HG11
CG1 HG12
CG1 CD
CD HD1
CD HD2
CD HD3
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CVAL ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.34380 3
HA H1 0.14380 4
CB CT 0.19400 5
HB HC 0.03080 6
CG1 CT -0.30640 7
HG11 HC 0.08360 8
HG12 HC 0.08360 9
HG13 HC 0.08360 10
CG2 CT -0.30640 11
HG21 HC 0.08360 12
HG22 HC 0.08360 13
HG23 HC 0.08360 14
C C 0.83500 15
OC1 O2 -0.81730 16
OC2 O2 -0.81730 17
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG1
CB CG2
CG1 HG11
CG1 HG12
CG1 HG13
CG2 HG21
CG2 HG22
CG2 HG23
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CASN ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.20800 3
HA H1 0.13580 4
CB CT -0.22990 5
HB1 HC 0.10230 6
HB2 HC 0.10230 7
CG C 0.71530 8
OD1 O -0.60100 9
ND2 N -0.90840 10
HD21 H 0.41500 11
HD22 H 0.41500 12
C C 0.80500 13
OC1 O2 -0.81470 14
OC2 O2 -0.81470 15
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG ND2
ND2 HD21
ND2 HD22
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CB ND2 CG OD1
CG HD21 ND2 HD22
[ CGLN ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.22480 3
HA H1 0.12320 4
CB CT -0.06640 5
HB1 HC 0.04520 6
HB2 HC 0.04520 7
CG CT -0.02100 8
HG1 HC 0.02030 9
HG2 HC 0.02030 10
CD C 0.70930 11
OE1 O -0.60980 12
NE2 N -0.95740 13
HE21 H 0.43040 14
HE22 H 0.43040 15
C C 0.77750 16
OC1 O2 -0.80420 17
OC2 O2 -0.80420 18
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD NE2
NE2 HE21
NE2 HE22
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG NE2 CD OE1
CD HE21 NE2 HE22
[ CARG ]
[ atoms ]
N N -0.34810 1
H H 0.27640 2
CA CT -0.30680 3
HA H1 0.14470 4
CB CT -0.03740 5
HB1 HC 0.03710 6
HB2 HC 0.03710 7
CG CT 0.07440 8
HG1 HC 0.01850 9
HG2 HC 0.01850 10
CD CT 0.11140 11
HD1 H1 0.04680 12
HD2 H1 0.04680 13
NE N2 -0.55640 14
HE H 0.34790 15
CZ CA 0.83680 16
NH1 N2 -0.87370 17
HH11 H 0.44930 18
HH12 H 0.44930 19
NH2 N2 -0.87370 20
HH21 H 0.44930 21
HH22 H 0.44930 22
C C 0.85570 23
OC1 O2 -0.82660 24
OC2 O2 -0.82660 25
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD NE
NE HE
NE CZ
CZ NH1
CZ NH2
NH1 HH11
NH1 HH12
NH2 HH21
NH2 HH22
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
NE NH1 CZ NH2
CD CZ NE HE
CZ HH11 NH1 HH12
CZ HH21 NH2 HH22
[ CHID ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.17390 3
HA H1 0.11000 4
CB CT -0.10460 5
HB1 HC 0.05650 6
HB2 HC 0.05650 7
CG CC 0.02930 8
ND1 NA -0.38920 9
HD1 H 0.37550 10
CE1 CR 0.19250 11
HE1 H5 0.14180 12
NE2 NB -0.56290 13
CD2 CV 0.10010 14
HD2 H4 0.12410 15
C C 0.76150 16
OC1 O2 -0.80160 17
OC2 O2 -0.80160 18
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 CD2
CD2 HD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG CE1 ND1 HD1
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ CHIE ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.26990 3
HA H1 0.16500 4
CB CT -0.10680 5
HB1 HC 0.06200 6
HB2 HC 0.06200 7
CG CC 0.27240 8
ND1 NB -0.55170 9
CE1 CR 0.15580 10
HE1 H5 0.14480 11
NE2 NA -0.26700 12
HE2 H 0.33190 13
CD2 CW -0.25880 14
HD2 H4 0.19570 15
C C 0.79160 16
OC1 O2 -0.80650 17
OC2 O2 -0.80650 18
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ CHIP ]
[ atoms ]
N N -0.34810 1
H H 0.27640 2
CA CT -0.14450 3
HA H1 0.11150 4
CB CT -0.08000 5
HB1 HC 0.08680 6
HB2 HC 0.08680 7
CG CC 0.02980 8
ND1 NA -0.15010 9
HD1 H 0.38830 10
CE1 CR -0.02510 11
HE1 H5 0.26940 12
NE2 NA -0.16830 13
HE2 H 0.39130 14
CD2 CW -0.12560 15
HD2 H4 0.23360 16
C C 0.80320 17
OC1 O2 -0.81770 18
OC2 O2 -0.81770 19
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG CE1 ND1 HD1
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ CTRP ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.20840 3
HA H1 0.12720 4
CB CT -0.07420 5
HB1 HC 0.04970 6
HB2 HC 0.04970 7
CG C* -0.07960 8
CD1 CW -0.18080 9
HD1 H4 0.20430 10
NE1 NA -0.33160 11
HE1 H 0.34130 12
CE2 CN 0.12220 13
CZ2 CA -0.25940 14
HZ2 HA 0.15670 15
CH2 CA -0.10200 16
HH2 HA 0.14010 17
CZ3 CA -0.22870 18
HZ3 HA 0.15070 19
CE3 CA -0.18370 20
HE3 HA 0.14910 21
CD2 CB 0.10780 22
C C 0.76580 23
OC1 O2 -0.80110 24
OC2 O2 -0.80110 25
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 NE1
NE1 HE1
NE1 CE2
CE2 CZ2
CE2 CD2
CZ2 HZ2
CZ2 CH2
CH2 HH2
CH2 CZ3
CZ3 HZ3
CZ3 CE3
CE3 HE3
CE3 CD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CD1 CE2 NE1 HE1
CE2 CH2 CZ2 HZ2
CZ2 CZ3 CH2 HH2
CH2 CE3 CZ3 HZ3
CZ3 CD2 CE3 HE3
CG NE1 CD1 HD1
CD1 CG CB CD2
[ CPHE ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.18250 3
HA H1 0.10980 4
CB CT -0.09590 5
HB1 HC 0.04430 6
HB2 HC 0.04430 7
CG CA 0.05520 8
CD1 CA -0.13000 9
HD1 HA 0.14080 10
CE1 CA -0.18470 11
HE1 HA 0.14610 12
CZ CA -0.09440 13
HZ HA 0.12800 14
CE2 CA -0.18470 15
HE2 HA 0.14610 16
CD2 CA -0.13000 17
HD2 HA 0.14080 18
C C 0.76600 19
OC1 O2 -0.80260 20
OC2 O2 -0.80260 21
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ HZ
CZ CE2
CE2 HE2
CE2 CD2
CD2 HD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CE1 CE2 CZ HZ
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
[ CTYR ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.20150 3
HA H1 0.10920 4
CB CT -0.07520 5
HB1 HC 0.04900 6
HB2 HC 0.04900 7
CG CA 0.02430 8
CD1 CA -0.19220 9
HD1 HA 0.17800 10
CE1 CA -0.24580 11
HE1 HA 0.16730 12
CZ C 0.33950 13
OH OH -0.56430 14
HH HO 0.40170 15
CE2 CA -0.24580 16
HE2 HA 0.16730 17
CD2 CA -0.19220 18
HD2 HA 0.17800 19
C C 0.78170 20
OC1 O2 -0.80700 21
OC2 O2 -0.80700 22
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ OH
CZ CE2
OH HH
CE2 HE2
CE2 CD2
CD2 HD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
CE1 CE2 CZ OH
[ CGLU ]
[ atoms ]
N N -0.51920 1
H H 0.30550 2
CA CT -0.20590 3
HA H1 0.13990 4
CB CT 0.00710 5
HB1 HC -0.00780 6
HB2 HC -0.00780 7
CG CT 0.06750 8
HG1 HC -0.05480 9
HG2 HC -0.05480 10
CD C 0.81830 11
OE1 O2 -0.82200 12
OE2 O2 -0.82200 13
C C 0.74200 14
OC1 O2 -0.79300 15
OC2 O2 -0.79300 16
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD OE2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG OE1 CD OE2
[ CASP ]
[ atoms ]
N N -0.51920 1
H H 0.30550 2
CA CT -0.18170 3
HA H1 0.10460 4
CB CT -0.06770 5
HB1 HC -0.02120 6
HB2 HC -0.02120 7
CG C 0.88510 8
OD1 O2 -0.81620 9
OD2 O2 -0.81620 10
C C 0.72560 11
OC1 O2 -0.78870 12
OC2 O2 -0.78870 13
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG OD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CB OD1 CG OD2
[ CLYS ]
[ atoms ]
N N -0.34810 1
H H 0.27640 2
CA CT -0.29030 3
HA H1 0.14380 4
CB CT -0.05380 5
HB1 HC 0.04820 6
HB2 HC 0.04820 7
CG CT 0.02270 8
HG1 HC 0.01340 9
HG2 HC 0.01340 10
CD CT -0.03920 11
HD1 HC 0.06110 12
HD2 HC 0.06110 13
CE CT -0.01760 14
HE1 HP 0.11210 15
HE2 HP 0.11210 16
NZ N3 -0.37410 17
HZ1 H 0.33740 18
HZ2 H 0.33740 19
HZ3 H 0.33740 20
C C 0.84880 21
OC1 O2 -0.82520 22
OC2 O2 -0.82520 23
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD CE
CE HE1
CE HE2
CE NZ
NZ HZ1
NZ HZ2
NZ HZ3
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CPRO ]
[ atoms ]
N N -0.28020 1
CD CT 0.04340 2
HD1 H1 0.03310 3
HD2 H1 0.03310 4
CG CT 0.04660 5
HG1 HC 0.01720 6
HG2 HC 0.01720 7
CB CT -0.05430 8
HB1 HC 0.03810 9
HB2 HC 0.03810 10
CA CT -0.13360 11
HA H1 0.07760 12
C C 0.66310 13
OC1 O2 -0.76970 14
OC2 O2 -0.76970 15
[ bonds ]
N CD
N CA
CD HD1
CD HD2
CD CG
CG HG1
CG HG2
CG CB
CB HB1
CB HB2
CB CA
CA HA
CA C
C OC1
C OC2
-C N
[ impropers ]
CA OC1 C OC2
-C CD N CA
[ CCYS ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.16350 3
HA H1 0.13960 4
CB CT -0.19960 5
HB1 H1 0.14370 6
HB2 H1 0.14370 7
SG SH -0.31020 8
HG HS 0.20680 9
C C 0.74970 10
OC1 O2 -0.79810 11
OC2 O2 -0.79810 12
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
SG HG
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CCYX ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.13180 3
HA H1 0.09380 4
CB CT -0.19430 5
HB1 H1 0.12280 6
HB2 H1 0.12280 7
SG S -0.05290 8
C C 0.76180 9
OC1 O2 -0.80410 10
OC2 O2 -0.80410 11
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CMET ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.25970 3
HA H1 0.12770 4
CB CT -0.02360 5
HB1 HC 0.04800 6
HB2 HC 0.04800 7
CG CT 0.04920 8
HG1 H1 0.03170 9
HG2 H1 0.03170 10
SD S -0.26920 11
CE CT -0.03760 12
HE1 H1 0.06250 13
HE2 H1 0.06250 14
HE3 H1 0.06250 15
C C 0.80130 16
OC1 O2 -0.81050 17
OC2 O2 -0.81050 18
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG SD
SD CE
CE HE1
CE HE2
CE HE3
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
; N-terminal AA's
[ NALA ]
[ atoms ]
N N3 0.14140 1
H1 H 0.19970 2
H2 H 0.19970 3
H3 H 0.19970 4
CA CT 0.09620 5
HA HP 0.08890 6
CB CT -0.05970 7
HB1 HC 0.03000 8
HB2 HC 0.03000 9
HB3 HC 0.03000 10
C C 0.61630 11
O O -0.57220 12
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB HB3
C O
C +N
[ impropers ]
CA +N C O
[ NGLY ]
[ atoms ]
N N3 0.29430 1
H1 H 0.16420 2
H2 H 0.16420 3
H3 H 0.16420 4
CA CT -0.01000 5
HA1 HP 0.08950 6
HA2 HP 0.08950 7
C C 0.61630 8
O O -0.57220 9
[ bonds ]
N H1
N H2
N H3
N CA
CA HA1
CA HA2
CA C
C O
C +N
[ impropers ]
CA +N C O
[ NSER ]
[ atoms ]
N N3 0.18490 1
H1 H 0.18980 2
H2 H 0.18980 3
H3 H 0.18980 4
CA CT 0.05670 5
HA HP 0.07820 6
CB CT 0.25960 7
HB1 H1 0.02730 8
HB2 H1 0.02730 9
OG OH -0.67140 10
HG HO 0.42390 11
C C 0.61630 12
O O -0.57220 13
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB OG
OG HG
C O
C +N
[ impropers ]
CA +N C O
[ NTHR ]
[ atoms ]
N N3 0.18120 1
H1 H 0.19340 2
H2 H 0.19340 3
H3 H 0.19340 4
CA CT 0.00340 5
HA HP 0.10870 6
CB CT 0.45140 7
HB H1 -0.03230 8
CG2 CT -0.25540 9
HG21 HC 0.06270 10
HG22 HC 0.06270 11
HG23 HC 0.06270 12
OG1 OH -0.67640 13
HG1 HO 0.40700 14
C C 0.61630 15
O O -0.57220 16
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB OG1
CG2 HG21
CG2 HG22
CG2 HG23
OG1 HG1
C O
C +N
[ impropers ]
CA +N C O
[ NLEU ]
[ atoms ]
N N3 0.10100 1
H1 H 0.21480 2
H2 H 0.21480 3
H3 H 0.21480 4
CA CT 0.01040 5
HA HP 0.10530 6
CB CT -0.02440 7
HB1 HC 0.02560 8
HB2 HC 0.02560 9
CG CT 0.34210 10
HG HC -0.03800 11
CD1 CT -0.41060 12
HD11 HC 0.09800 13
HD12 HC 0.09800 14
HD13 HC 0.09800 15
CD2 CT -0.41040 16
HD21 HC 0.09800 17
HD22 HC 0.09800 18
HD23 HC 0.09800 19
C C 0.61230 20
O O -0.57130 21
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG
CG CD1
CG CD2
CD1 HD11
CD1 HD12
CD1 HD13
CD2 HD21
CD2 HD22
CD2 HD23
C O
C +N
[ impropers ]
CA +N C O
[ NILE ]
[ atoms ]
N N3 0.03110 1
H1 H 0.23290 2
H2 H 0.23290 3
H3 H 0.23290 4
CA CT 0.02570 5
HA HP 0.10310 6
CB CT 0.18850 7
HB HC 0.02130 8
CG2 CT -0.37200 9
HG21 HC 0.09470 10
HG22 HC 0.09470 11
HG23 HC 0.09470 12
CG1 CT -0.03870 13
HG11 HC 0.02010 14
HG12 HC 0.02010 15
CD CT -0.09080 16
HD1 HC 0.02260 17
HD2 HC 0.02260 18
HD3 HC 0.02260 19
C C 0.61230 20
O O -0.57130 21
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB CG1
CG2 HG21
CG2 HG22
CG2 HG23
CG1 HG11
CG1 HG12
CG1 CD
CD HD1
CD HD2
CD HD3
C O
C +N
[ impropers ]
CA +N C O
[ NVAL ]
[ atoms ]
N N3 0.05770 1
H1 H 0.22720 2
H2 H 0.22720 3
H3 H 0.22720 4
CA CT -0.00540 5
HA HP 0.10930 6
CB CT 0.31960 7
HB HC -0.02210 8
CG1 CT -0.31290 9
HG11 HC 0.07350 10
HG12 HC 0.07350 11
HG13 HC 0.07350 12
CG2 CT -0.31290 13
HG21 HC 0.07350 14
HG22 HC 0.07350 15
HG23 HC 0.07350 16
C C 0.61630 17
O O -0.57220 18
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB
CB CG1
CB CG2
CG1 HG11
CG1 HG12
CG1 HG13
CG2 HG21
CG2 HG22
CG2 HG23
C O
C +N
[ impropers ]
CA +N C O
[ NASN ]
[ atoms ]
N N3 0.18010 1
H1 H 0.19210 2
H2 H 0.19210 3
H3 H 0.19210 4
CA CT 0.03680 5
HA HP 0.12310 6
CB CT -0.02830 7
HB1 HC 0.05150 8
HB2 HC 0.05150 9
CG C 0.58330 10
OD1 O -0.57440 11
ND2 N -0.86340 12
HD21 H 0.40970 13
HD22 H 0.40970 14
C C 0.61630 15
O O -0.57220 16
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG ND2
ND2 HD21
ND2 HD22
C O
C +N
[ impropers ]
CA +N C O
CB ND2 CG OD1
CG HD21 ND2 HD22
[ NGLN ]
[ atoms ]
N N3 0.14930 1
H1 H 0.19960 2
H2 H 0.19960 3
H3 H 0.19960 4
CA CT 0.05360 5
HA HP 0.10150 6
CB CT 0.06510 7
HB1 HC 0.00500 8
HB2 HC 0.00500 9
CG CT -0.09030 10
HG1 HC 0.03310 11
HG2 HC 0.03310 12
CD C 0.73540 13
OE1 O -0.61330 14
NE2 N -1.00310 15
HE21 H 0.44290 16
HE22 H 0.44290 17
C C 0.61230 18
O O -0.57130 19
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD NE2
NE2 HE21
NE2 HE22
C O
C +N
[ impropers ]
CA +N C O
CG NE2 CD OE1
CD HE21 NE2 HE22
[ NARG ]
[ atoms ]
N N3 0.13050 1
H1 H 0.20830 2
H2 H 0.20830 3
H3 H 0.20830 4
CA CT -0.02230 5
HA HP 0.12420 6
CB CT 0.01180 7
HB1 HC 0.02260 8
HB2 HC 0.02260 9
CG CT 0.02360 10
HG1 HC 0.03090 11
HG2 HC 0.03090 12
CD CT 0.09350 13
HD1 H1 0.05270 14
HD2 H1 0.05270 15
NE N2 -0.56500 16
HE H 0.35920 17
CZ CA 0.82810 18
NH1 N2 -0.86930 19
HH11 H 0.44940 20
HH12 H 0.44940 21
NH2 N2 -0.86930 22
HH21 H 0.44940 23
HH22 H 0.44940 24
C C 0.72140 25
O O -0.60130 26
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD NE
NE HE
NE CZ
CZ NH1
CZ NH2
NH1 HH11
NH1 HH12
NH2 HH21
NH2 HH22
C O
C +N
[ impropers ]
CA +N C O
NE NH1 CZ NH2
CD CZ NE HE
CZ HH11 NH1 HH12
CZ HH21 NH2 HH22
[ NHID ]
[ atoms ]
N N3 0.15420 1
H1 H 0.19630 2
H2 H 0.19630 3
H3 H 0.19630 4
CA CT 0.09640 5
HA HP 0.09580 6
CB CT 0.02590 7
HB1 HC 0.02090 8
HB2 HC 0.02090 9
CG CC -0.03990 10
ND1 NA -0.38190 11
HD1 H 0.36320 12
CE1 CR 0.21270 13
HE1 H5 0.13850 14
NE2 NB -0.57110 15
CD2 CV 0.10460 16
HD2 H4 0.12990 17
C C 0.61230 18
O O -0.57130 19
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 CD2
CD2 HD2
C O
C +N
[ impropers ]
CA +N C O
CG CE1 ND1 HD1
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ NHIE ]
[ atoms ]
N N3 0.14720 1
H1 H 0.20160 2
H2 H 0.20160 3
H3 H 0.20160 4
CA CT 0.02360 5
HA HP 0.13800 6
CB CT 0.04890 7
HB1 HC 0.02230 8
HB2 HC 0.02230 9
CG CC 0.17400 10
ND1 NB -0.55790 11
CE1 CR 0.18040 12
HE1 H5 0.13970 13
NE2 NA -0.27810 14
HE2 H 0.33240 15
CD2 CW -0.23490 16
HD2 H4 0.19630 17
C C 0.61230 18
O O -0.57130 19
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C O
C +N
[ impropers ]
CA +N C O
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ NHIP ]
[ atoms ]
N N3 0.25600 1
H1 H 0.17040 2
H2 H 0.17040 3
H3 H 0.17040 4
CA CT 0.05810 5
HA HP 0.10470 6
CB CT 0.04840 7
HB1 HC 0.05310 8
HB2 HC 0.05310 9
CG CC -0.02360 10
ND1 NA -0.15100 11
HD1 H 0.38210 12
CE1 CR -0.00110 13
HE1 H5 0.26450 14
NE2 NA -0.17390 15
HE2 H 0.39210 16
CD2 CW -0.14330 17
HD2 H4 0.24950 18
C C 0.72140 19
O O -0.60130 20
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C O
C +N
[ impropers ]
CA +N C O
CG CE1 ND1 HD1
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ NTRP ]
[ atoms ]
N N3 0.19130 1
H1 H 0.18880 2
H2 H 0.18880 3
H3 H 0.18880 4
CA CT 0.04210 5
HA HP 0.11620 6
CB CT 0.05430 7
HB1 HC 0.02220 8
HB2 HC 0.02220 9
CG C* -0.16540 10
CD1 CW -0.17880 11
HD1 H4 0.21950 12
NE1 NA -0.34440 13
HE1 H 0.34120 14
CE2 CN 0.15750 15
CZ2 CA -0.27100 16
HZ2 HA 0.15890 17
CH2 CA -0.10800 18
HH2 HA 0.14110 19
CZ3 CA -0.20340 20
HZ3 HA 0.14580 21
CE3 CA -0.22650 22
HE3 HA 0.16460 23
CD2 CB 0.11320 24
C C 0.61230 25
O O -0.57130 26
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 NE1
NE1 HE1
NE1 CE2
CE2 CZ2
CE2 CD2
CZ2 HZ2
CZ2 CH2
CH2 HH2
CH2 CZ3
CZ3 HZ3
CZ3 CE3
CE3 HE3
CE3 CD2
C O
C +N
[ impropers ]
CA +N C O
CD1 CE2 NE1 HE1
CE2 CH2 CZ2 HZ2
CZ2 CZ3 CH2 HH2
CH2 CE3 CZ3 HZ3
CZ3 CD2 CE3 HE3
CG NE1 CD1 HD1
CD1 CG CB CD2
[ NPHE ]
[ atoms ]
N N3 0.17370 1
H1 H 0.19210 2
H2 H 0.19210 3
H3 H 0.19210 4
CA CT 0.07330 5
HA HP 0.10410 6
CB CT 0.03300 7
HB1 HC 0.01040 8
HB2 HC 0.01040 9
CG CA 0.00310 10
CD1 CA -0.13920 11
HD1 HA 0.13740 12
CE1 CA -0.16020 13
HE1 HA 0.14330 14
CZ CA -0.12080 15
HZ HA 0.13290 16
CE2 CA -0.16030 17
HE2 HA 0.14330 18
CD2 CA -0.13910 19
HD2 HA 0.13740 20
C C 0.61230 21
O O -0.57130 22
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ HZ
CZ CE2
CE2 HE2
CE2 CD2
CD2 HD2
C O
C +N
[ impropers ]
CA +N C O
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CE1 CE2 CZ HZ
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
[ NTYR ]
[ atoms ]
N N3 0.19400 1
H1 H 0.18730 2
H2 H 0.18730 3
H3 H 0.18730 4
CA CT 0.05700 5
HA HP 0.09830 6
CB CT 0.06590 7
HB1 HC 0.01020 8
HB2 HC 0.01020 9
CG CA -0.02050 10
CD1 CA -0.20020 11
HD1 HA 0.17200 12
CE1 CA -0.22390 13
HE1 HA 0.16500 14
CZ C 0.31390 15
OH OH -0.55780 16
HH HO 0.40010 17
CE2 CA -0.22390 18
HE2 HA 0.16500 19
CD2 CA -0.20020 20
HD2 HA 0.17200 21
C C 0.61230 22
O O -0.57130 23
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ OH
CZ CE2
OH HH
CE2 HE2
CE2 CD2
CD2 HD2
C O
C +N
[ impropers ]
CA +N C O
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
CE1 CE2 CZ OH
[ NGLU ]
[ atoms ]
N N3 0.00170 1
H1 H 0.23910 2
H2 H 0.23910 3
H3 H 0.23910 4
CA CT 0.05880 5
HA HP 0.12020 6
CB CT 0.09090 7
HB1 HC -0.02320 8
HB2 HC -0.02320 9
CG CT -0.02360 10
HG1 HC -0.03150 11
HG2 HC -0.03150 12
CD C 0.80870 13
OE1 O2 -0.81890 14
OE2 O2 -0.81890 15
C C 0.56210 16
O O -0.58890 17
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD OE2
C O
C +N
[ impropers ]
CA +N C O
CG OE1 CD OE2
[ NASP ]
[ atoms ]
N N3 0.07820 1
H1 H 0.22000 2
H2 H 0.22000 3
H3 H 0.22000 4
CA CT 0.02920 5
HA HP 0.11410 6
CB CT -0.02350 7
HB1 HC -0.01690 8
HB2 HC -0.01690 9
CG C 0.81940 10
OD1 O2 -0.80840 11
OD2 O2 -0.80840 12
C C 0.56210 13
O O -0.58890 14
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG OD2
C O
C +N
[ impropers ]
CA +N C O
CB OD1 CG OD2
[ NLYS ]
[ atoms ]
N N3 0.09660 1
H1 H 0.21650 2
H2 H 0.21650 3
H3 H 0.21650 4
CA CT -0.00150 5
HA HP 0.11800 6
CB CT 0.02120 7
HB1 HC 0.02830 8
HB2 HC 0.02830 9
CG CT -0.00480 10
HG1 HC 0.01210 11
HG2 HC 0.01210 12
CD CT -0.06080 13
HD1 HC 0.06330 14
HD2 HC 0.06330 15
CE CT -0.01810 16
HE1 HP 0.11710 17
HE2 HP 0.11710 18
NZ N3 -0.37640 19
HZ1 H 0.33820 20
HZ2 H 0.33820 21
HZ3 H 0.33820 22
C C 0.72140 23
O O -0.60130 24
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD CE
CE HE1
CE HE2
CE NZ
NZ HZ1
NZ HZ2
NZ HZ3
C O
C +N
[ impropers ]
CA +N C O
[ NPRO ]
[ atoms ]
N N3 -0.20200 1
H1 H 0.31200 2
H2 H 0.31200 3
CD CT -0.01200 4
HD1 HP 0.10000 5
HD2 HP 0.10000 6
CG CT -0.12100 7
HG1 HC 0.10000 8
HG2 HC 0.10000 9
CB CT -0.11500 10
HB1 HC 0.10000 11
HB2 HC 0.10000 12
CA CT 0.10000 13
HA HP 0.10000 14
C C 0.52600 15
O O -0.50000 16
[ bonds ]
N H1
N H2
N CD
N CA
CD HD1
CD HD2
CD CG
CG HG1
CG HG2
CG CB
CB HB1
CB HB2
CB CA
CA HA
CA C
C O
C +N
[ impropers ]
CA +N C O
[ NCYS ]
[ atoms ]
N N3 0.13250 1
H1 H 0.20230 2
H2 H 0.20230 3
H3 H 0.20230 4
CA CT 0.09270 5
HA HP 0.14110 6
CB CT -0.11950 7
HB1 H1 0.11880 8
HB2 H1 0.11880 9
SG SH -0.32980 10
HG HS 0.19750 11
C C 0.61230 12
O O -0.57130 13
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
SG HG
C O
C +N
[ impropers ]
CA +N C O
[ NCYX ]
[ atoms ]
N N3 0.20690 1
H1 H 0.18150 2
H2 H 0.18150 3
H3 H 0.18150 4
CA CT 0.10550 5
HA HP 0.09220 6
CB CT -0.02770 7
HB1 H1 0.06800 8
HB2 H1 0.06800 9
SG S -0.09840 10
C C 0.61230 11
O O -0.57130 12
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB2
CB HB1
CB SG
C O
C +N
[ impropers ]
CA +N C O
[ NMET ]
[ atoms ]
N N3 0.15920 1
H1 H 0.19840 2
H2 H 0.19840 3
H3 H 0.19840 4
CA CT 0.02210 5
HA HP 0.11160 6
CB CT 0.08650 7
HB1 HC 0.01250 8
HB2 HC 0.01250 9
CG CT 0.03340 10
HG1 H1 0.02920 11
HG2 H1 0.02920 12
SD S -0.27740 13
CE CT -0.03410 14
HE1 H1 0.05970 15
HE2 H1 0.05970 16
HE3 H1 0.05970 17
C C 0.61230 18
O O -0.57130 19
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG SD
SD CE
CE HE1
CE HE2
CE HE3
C O
C +N
[ impropers ]
CA +N C O
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