At the time of porting the AmberFFs were validated against
AMBER 8 and the results have matched precisely. However,
that specific AMBER version had a bug due to which CT/NT charges in ff03
were in fact using ff94 charges. The bug correspondingly propagated
to the Gromacs ports. In newer versions of AMBER this has been fixed.
The current GROMACS patch uses charges as specified in the
all_aminoct03.lib and all_aminont03.lib files as
taken from the AmberTools14 distribution.
In that distribution (14) seem to be no updates to the ff9x parameters.
Fixes #1466.
Change-Id: Ie6cfea5702500ff6cd5019edb22f224d29135425
-C N
[ impropers ]
CA +N C O
- -C CD N CA
+ -C CD N CA
[ HYP ] ; S Park, R J Radmer, T E Klein & V S Pande (submitted).
[ atoms ]
[ 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
+ N N -0.622202 1
+ H H 0.359784 2
+ CA CT -0.054102 3
+ HA H1 0.123283 4
+ CB CT -0.185718 5
+ HB1 HC 0.069652 6
+ HB2 HC 0.069652 7
+ HB3 HC 0.069652 8
+ C C 0.664014 9
+ OC1 O2 -0.747007 10
+ OC2 O2 -0.747007 11
[ bonds ]
N H
N CA
[ 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
+ N N -0.523362 1
+ H H 0.349622 2
+ CA CT -0.316659 3
+ HA1 H1 0.160200 4
+ HA2 H1 0.160200 5
+ C C 0.661797 6
+ OC1 O2 -0.745899 7
+ OC2 O2 -0.745899 8
[ bonds ]
N H
N CA
[ 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
+ N N -0.676281 1
+ H H 0.369239 2
+ CA CT -0.072385 3
+ HA H1 0.158185 4
+ CB CT 0.132964 5
+ HB1 H1 0.048008 6
+ HB2 H1 0.048008 7
+ OG OH -0.580479 8
+ HG HO 0.402742 9
+ C C 0.594367 10
+ OC1 O2 -0.712184 11
+ OC2 O2 -0.712184 12
[ bonds ]
N H
N CA
[ 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
+ N N -0.351668 1
+ H H 0.299320 2
+ CA CT -0.500569 3
+ HA H1 0.237658 4
+ CB CT 0.294422 5
+ HB H1 0.031148 6
+ CG2 CT -0.137163 7
+ HG21 HC 0.051258 8
+ HG22 HC 0.051258 9
+ HG23 HC 0.051258 10
+ OG1 OH -0.605568 11
+ HG1 HO 0.408646 12
+ C C 0.681669 13
+ OC1 O2 -0.755835 14
+ OC2 O2 -0.755835 15
[ bonds ]
N H
N CA
[ 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 N -0.556595 1
+ H H 0.338672 2
+ CA CT -0.229880 3
+ HA H1 0.190710 4
+ CB CT -0.102213 5
+ HB1 HC 0.054816 6
+ HB2 HC 0.054816 7
+ CG CT 0.195714 8
+ HG HC 0.005286 9
+ CD1 CT -0.136225 10
+ HD11 HC 0.025188 11
+ HD12 HC 0.025188 12
+ HD13 HC 0.025188 13
+ CD2 CT -0.136225 14
+ HD21 HC 0.025188 15
+ HD22 HC 0.025188 16
+ HD23 HC 0.025188 17
+ C C 0.598427 18
+ OC1 O2 -0.714214 19
+ OC2 O2 -0.714214 20
+ [ bonds ]
+ N H
N CA
CA HA
CA CB
[ 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
+ N N -0.509270 1
+ H H 0.314575 2
+ CA CT -0.227333 3
+ HA H1 0.143304 4
+ CB CT 0.044365 5
+ HB HC 0.064001 6
+ CG2 CT -0.162378 7
+ HG21 HC 0.040070 8
+ HG22 HC 0.040070 9
+ HG23 HC 0.040070 10
+ CG1 CT 0.058658 11
+ HG11 HC 0.008847 12
+ HG12 HC 0.008847 13
+ CD CT -0.101376 14
+ HD1 HC 0.022516 15
+ HD2 HC 0.022516 16
+ HD3 HC 0.022516 17
+ C C 0.671034 18
+ OC1 O2 -0.750517 19
+ OC2 O2 -0.750517 20
[ bonds ]
N H
N CA
[ 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
+ N N -0.217054 1
+ H H 0.243122 2
+ CA CT -0.374120 3
+ HA H1 0.097720 4
+ CB CT 0.202309 5
+ HB HC -0.022953 6
+ CG1 CT -0.137796 7
+ HG11 HC 0.029428 8
+ HG12 HC 0.029428 9
+ HG13 HC 0.029428 10
+ CG2 CT -0.137796 11
+ HG21 HC 0.029428 12
+ HG22 HC 0.029428 13
+ HG23 HC 0.029428 14
+ C C 0.525616 15
+ OC1 O2 -0.677808 16
+ OC2 O2 -0.677808 17
[ bonds ]
N H
N CA
[ 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
+ N N -0.626530 1
+ H H 0.343242 2
+ CA CT 0.014405 3
+ HA H1 0.085796 4
+ CB CT -0.029468 5
+ HB1 HC 0.045738 6
+ HB2 HC 0.045738 7
+ CG C 0.551512 8
+ OD1 O -0.567440 9
+ ND2 N -0.766241 10
+ HD21 H 0.366624 11
+ HD22 H 0.366624 12
+ C C 0.607381 13
+ OC1 O2 -0.718691 14
+ OC2 O2 -0.718691 15
[ bonds ]
N H
N CA
[ 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
+ N N -0.515135 1
+ H H 0.324299 2
+ CA CT -0.235630 3
+ HA H1 0.164628 4
+ CB CT 0.004813 5
+ HB1 HC 0.030788 6
+ HB2 HC 0.030788 7
+ CG CT -0.024848 8
+ HG1 HC 0.034840 9
+ HG2 HC 0.034840 10
+ CD C 0.662321 11
+ OE1 O -0.588799 12
+ NE2 N -0.883570 13
+ HE21 H 0.395334 14
+ HE22 H 0.395334 15
+ C C 0.600448 16
+ OC1 O2 -0.715224 17
+ OC2 O2 -0.715224 18
[ bonds ]
N H
N CA
[ 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
+ N N -0.495340 1
+ H H 0.313864 2
+ CA CT -0.122265 3
+ HA H1 0.093073 4
+ CB CT 0.015820 5
+ HB1 HC 0.040376 6
+ HB2 HC 0.040376 7
+ CG CT 0.013697 8
+ HG1 HC -0.001366 9
+ HG2 HC -0.001366 10
+ CD CT 0.183324 11
+ HD1 H1 0.048691 12
+ HD2 H1 0.048691 13
+ NE N2 -0.468682 14
+ HE H 0.343094 15
+ CZ CA 0.577784 16
+ NH1 N2 -0.712318 17
+ HH11 H 0.406216 18
+ HH12 H 0.406216 19
+ NH2 N2 -0.712318 20
+ HH21 H 0.406216 21
+ HH22 H 0.406216 22
+ C C 0.648763 23
+ OC1 O2 -0.739382 24
+ OC2 O2 -0.739382 25
[ bonds ]
N H
N CA
[ 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
+ N N -0.692510 1
+ H H 0.357784 2
+ CA CT 0.113471 3
+ HA H1 0.070490 4
+ CB CT -0.032237 5
+ HB1 HC 0.047858 6
+ HB2 HC 0.047858 7
+ CG CC -0.034691 8
+ ND1 NA -0.218767 9
+ HD1 H 0.294104 10
+ CE1 CR 0.152151 11
+ HE1 H5 0.108726 12
+ NE2 NB -0.552887 13
+ CD2 CV 0.073505 14
+ HD2 H4 0.095147 15
+ C C 0.622331 16
+ OC1 O2 -0.726166 17
+ OC2 O2 -0.726166 18
[ bonds ]
N H
N CA
[ 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
+ N N -0.678107 1
+ H H 0.378617 2
+ CA CT -0.045762 3
+ HA H1 0.135589 4
+ CB CT -0.088284 5
+ HB1 HC 0.068197 6
+ HB2 HC 0.068197 7
+ CG CC 0.197858 8
+ ND1 NB -0.476371 9
+ CE1 CR 0.048815 10
+ HE1 H5 0.126861 11
+ NE2 NA -0.084778 12
+ HE2 H 0.280364 13
+ CD2 CW -0.254856 14
+ HD2 H4 0.153659 15
+ C C 0.585209 16
+ OC1 O2 -0.707605 17
+ OC2 O2 -0.707605 18
[ bonds ]
N H
N CA
[ 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
+ N N -0.464193 1
+ H H 0.315351 2
+ CA CT -0.076871 3
+ HA H1 0.125219 4
+ CB CT -0.062807 5
+ HB1 HC 0.092794 6
+ HB2 HC 0.092794 7
+ CG CC 0.057843 8
+ ND1 NA -0.015072 9
+ HD1 H 0.276076 10
+ CE1 CR -0.033413 11
+ HE1 H5 0.226049 12
+ NE2 NA -0.129808 13
+ HE2 H 0.369253 14
+ CD2 CW -0.163636 15
+ HD2 H4 0.220420 16
+ C C 0.513757 17
+ OC1 O2 -0.671879 18
+ OC2 O2 -0.671879 19
[ bonds ]
N H
N CA
[ 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
+ N N -0.629974 1
+ H H 0.341228 2
+ CA CT -0.044250 3
+ HA H1 0.128436 4
+ CB CT -0.058372 5
+ HB1 HC 0.069590 6
+ HB2 HC 0.069590 7
+ CG C* -0.146344 8
+ CD1 CW -0.168076 9
+ HD1 H4 0.178686 10
+ NE1 NA -0.301970 11
+ HE1 H 0.344032 12
+ CE2 CN 0.143447 13
+ CZ2 CA -0.223194 14
+ HZ2 HA 0.136724 15
+ CH2 CA -0.137673 16
+ HH2 HA 0.122474 17
+ CZ3 CA -0.173223 18
+ HZ3 HA 0.121634 19
+ CE3 CA -0.187847 20
+ HE3 HA 0.143053 21
+ CD2 CB 0.102028 22
+ C C 0.615569 23
+ OC1 O2 -0.722785 24
+ OC2 O2 -0.722785 25
[ bonds ]
N H
N CA
[ 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
+ N N -0.625562 1
+ H H 0.349898 2
+ CA CT -0.088182 3
+ HA H1 0.134954 4
+ CB CT -0.057583 5
+ HB1 HC 0.064041 6
+ HB2 HC 0.064041 7
+ CG CA 0.007991 8
+ CD1 CA -0.098964 9
+ HD1 HA 0.112120 10
+ CE1 CA -0.161136 11
+ HE1 HA 0.128127 12
+ CZ CA -0.097375 13
+ HZ HA 0.117481 14
+ CE2 CA -0.161136 15
+ HE2 HA 0.128127 16
+ CD2 CA -0.098964 17
+ HD2 HA 0.112120 18
+ C C 0.595519 19
+ OC1 O2 -0.712760 20
+ OC2 O2 -0.712760 21
[ bonds ]
N H
N CA
[ 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
+ N N -0.675628 1
+ H H 0.350448 2
+ CA CT -0.012728 3
+ HA H1 0.146871 4
+ CB CT -0.058078 5
+ HB1 HC 0.016619 6
+ HB2 HC 0.016619 7
+ CG CA 0.133018 8
+ CD1 CA -0.194675 9
+ HD1 HA 0.149917 10
+ CE1 CA -0.218820 11
+ HE1 HA 0.148692 12
+ CZ C 0.247734 13
+ OH OH -0.475120 14
+ HH HO 0.370016 15
+ CE2 CA -0.218820 16
+ HE2 HA 0.148692 17
+ CD2 CA -0.194675 18
+ HD2 HA 0.149917 19
+ C C 0.665555 20
+ OC1 O2 -0.747778 21
+ OC2 O2 -0.747778 22
[ bonds ]
N H
N CA
[ 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
+ N N -0.748778 1
+ H H 0.396125 2
+ CA CT -0.133159 3
+ HA H1 0.105730 4
+ CB CT 0.185749 5
+ HB1 HC -0.045957 6
+ HB2 HC -0.045957 7
+ CG CT -0.033125 8
+ HG1 HC -0.011832 9
+ HG2 HC -0.011832 10
+ CD C 0.757964 11
+ OE1 O2 -0.792463 12
+ OE2 O2 -0.792463 13
+ C C 0.731186 14
+ OC1 O2 -0.780593 15
+ OC2 O2 -0.780593 16
[ bonds ]
N H
N CA
[ 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
+ N N -0.649462 1
+ H H 0.426853 2
+ CA CT -0.306286 3
+ HA H1 0.183181 4
+ CB CT -0.078986 5
+ HB1 HC 0.018648 6
+ HB2 HC 0.018648 7
+ CG C 0.844830 8
+ OD1 O2 -0.813714 9
+ OD2 O2 -0.813714 10
+ C C 0.732350 11
+ OC1 O2 -0.781175 12
+ OC2 O2 -0.781175 13
[ bonds ]
N H
N CA
[ 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
+ N N -0.629569 1
+ H H 0.357460 2
+ CA CT -0.053541 3
+ HA H1 0.138544 4
+ CB CT -0.046022 5
+ HB1 HC 0.042912 6
+ HB2 HC 0.042912 7
+ CG CT 0.020231 8
+ HG1 HC 0.010971 9
+ HG2 HC 0.010971 10
+ CD CT -0.046165 11
+ HD1 HC 0.061437 12
+ HD2 HC 0.061437 13
+ CE CT -0.032772 14
+ HE1 HP 0.101654 15
+ HE2 HP 0.101654 16
+ NZ N3 -0.168623 17
+ HZ1 H 0.285503 18
+ HZ2 H 0.285503 19
+ HZ3 H 0.285503 20
+ C C 0.541818 21
+ OC1 O2 -0.685909 22
+ OC2 O2 -0.685909 23
[ bonds ]
N H
N CA
[ 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
+ N N -0.268742 1
+ CD CT 0.062285 2
+ HD1 H1 0.034717 3
+ HD2 H1 0.034717 4
+ CG CT 0.059879 5
+ HG1 HC 0.007548 6
+ HG2 HC 0.007548 7
+ CB CT 0.065773 8
+ HB1 HC 0.016889 9
+ HB2 HC 0.016889 10
+ CA CT -0.385442 11
+ HA H1 0.177938 12
+ C C 0.643321 13
+ OC1 O2 -0.736661 14
+ OC2 O2 -0.736661 15
[ bonds ]
N 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
+ N N -0.555037 1
+ H H 0.345483 2
+ CA CT -0.110929 3
+ HA H1 0.147206 4
+ CB CT -0.162428 5
+ HB1 H1 0.131999 6
+ HB2 H1 0.131999 7
+ SG SH -0.290711 8
+ HG HS 0.192419 9
+ C C 0.671942 10
+ OC1 O2 -0.750971 11
+ OC2 O2 -0.750971 12
[ bonds ]
N H
N CA
[ 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
+ N N -0.564246 1
+ H H 0.334412 2
+ CA CT -0.159882 3
+ HA H1 0.142833 4
+ CB CT 0.058364 5
+ HB1 HC 0.052479 6
+ HB2 HC 0.052479 7
+ CG CT -0.230352 8
+ HG1 H1 0.127983 9
+ HG2 H1 0.127983 10
+ SD S -0.218570 11
+ CE CT -0.262571 12
+ HE1 H1 0.123031 13
+ HE2 H1 0.123031 14
+ HE3 H1 0.123031 15
+ C C 0.664918 16
+ OC1 O2 -0.747459 17
+ OC2 O2 -0.747459 18
[ bonds ]
N H
N CA
[ 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
+ N N3 -0.589266 1
+ H1 H 0.446422 2
+ H2 H 0.446422 3
+ H3 H 0.446422 4
+ CA CT 0.113871 5
+ HA HP 0.067150 6
+ CB CT -0.204113 7
+ HB1 HC 0.063056 8
+ HB2 HC 0.063056 9
+ HB3 HC 0.063056 10
+ C C 0.676687 11
+ O O -0.592764 12
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.600766 1
+ H1 H 0.450255 2
+ H2 H 0.450255 3
+ H3 H 0.450255 4
+ CA CT 0.126891 5
+ HA1 HP 0.036849 6
+ HA2 HP 0.036849 7
+ C C 0.648768 8
+ O O -0.599357 9
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.664403 1
+ H1 H 0.471468 2
+ H2 H 0.471468 3
+ H3 H 0.471468 4
+ CA CT 0.140290 5
+ HA HP 0.091150 6
+ CB CT 0.111987 7
+ HB1 H1 0.039285 8
+ HB2 H1 0.039285 9
+ OG OH -0.593805 10
+ HG HO 0.407492 11
+ C C 0.592480 12
+ O O -0.578162 13
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.570235 1
+ H1 H 0.440078 2
+ H2 H 0.440078 3
+ H3 H 0.440078 4
+ CA CT 0.028754 5
+ HA HP 0.078538 6
+ CB CT 0.270941 7
+ HB H1 -0.014476 8
+ CG2 CT -0.160657 9
+ HG21 HC 0.053833 10
+ HG22 HC 0.053833 11
+ HG23 HC 0.053833 12
+ OG1 OH -0.621934 13
+ HG1 HO 0.409167 14
+ C C 0.709968 15
+ O O -0.611797 16
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.624705 1
+ H1 H 0.458235 2
+ H2 H 0.458235 3
+ H3 H 0.458235 4
+ CA CT 0.069804 5
+ HA HP 0.092394 6
+ CB CT -0.118019 7
+ HB1 HC 0.037615 8
+ HB2 HC 0.037615 9
+ CG CT 0.177099 10
+ HG HC 0.013272 11
+ CD1 CT -0.157414 12
+ HD11 HC 0.031964 13
+ HD12 HC 0.031964 14
+ HD13 HC 0.031964 15
+ CD2 CT -0.157414 16
+ HD21 HC 0.031964 17
+ HD22 HC 0.031964 18
+ HD23 HC 0.031964 19
+ C C 0.656583 20
+ O O -0.593318 21
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.605757 1
+ H1 H 0.451919 2
+ H2 H 0.451919 3
+ H3 H 0.451919 4
+ CA CT 0.025768 5
+ HA HP 0.062754 6
+ CB CT 0.044198 7
+ HB HC 0.038704 8
+ CG2 CT -0.172672 9
+ HG21 HC 0.038544 10
+ HG22 HC 0.038544 11
+ HG23 HC 0.038544 12
+ CG1 CT 0.058447 13
+ HG11 HC 0.003617 14
+ HG12 HC 0.003617 15
+ CD CT -0.111609 16
+ HD1 HC 0.025639 17
+ HD2 HC 0.025639 18
+ HD3 HC 0.025639 19
+ C C 0.733445 20
+ O O -0.628820 21
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.737450 1
+ H1 H 0.495817 2
+ H2 H 0.495817 3
+ H3 H 0.495817 4
+ CA CT -0.082837 5
+ HA HP 0.017007 6
+ CB CT 0.240887 7
+ HB HC -0.034674 8
+ CG1 CT -0.209130 9
+ HG11 HC 0.043124 10
+ HG12 HC 0.043124 11
+ HG13 HC 0.043124 12
+ CG2 CT -0.209130 13
+ HG21 HC 0.043124 14
+ HG22 HC 0.043124 15
+ HG23 HC 0.043124 16
+ C C 0.890641 17
+ O O -0.621511 18
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.669106 1
+ H1 H 0.473035 2
+ H2 H 0.473035 3
+ H3 H 0.473035 4
+ CA CT 0.256684 5
+ HA HP 0.013306 6
+ CB CT -0.062106 7
+ HB1 HC 0.038289 8
+ HB2 HC 0.038289 9
+ CG C 0.554932 10
+ OD1 O -0.568797 11
+ ND2 N -0.784547 12
+ HD21 H 0.372344 13
+ HD22 H 0.372344 14
+ C C 0.602554 15
+ O O -0.583293 16
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.603779 1
+ H1 H 0.451260 2
+ H2 H 0.451260 3
+ H3 H 0.451260 4
+ CA CT 0.201127 5
+ HA HP 0.028930 6
+ CB CT -0.013277 7
+ HB1 HC 0.001827 8
+ HB2 HC 0.001827 9
+ CG CT -0.030707 10
+ HG1 HC 0.024665 11
+ HG2 HC 0.024665 12
+ CD C 0.669568 13
+ OE1 O -0.585802 14
+ NE2 N -0.889652 15
+ HE21 H 0.397306 16
+ HE22 H 0.397306 17
+ C C 0.606634 18
+ O O -0.584415 19
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.670515 1
+ H1 H 0.473505 2
+ H2 H 0.473505 3
+ H3 H 0.473505 4
+ CA CT 0.093903 5
+ HA HP 0.024998 6
+ CB CT 0.029171 7
+ HB1 HC 0.028728 8
+ HB2 HC 0.028728 9
+ CG CT -0.016208 10
+ HG1 HC 0.002044 11
+ HG2 HC 0.002044 12
+ CD CT 0.176568 13
+ HD1 H1 0.048477 14
+ HD2 H1 0.048477 15
+ NE N2 -0.450568 16
+ HE H 0.338467 17
+ CZ CA 0.561360 18
+ NH1 N2 -0.706473 19
+ HH11 H 0.405927 20
+ HH12 H 0.405927 21
+ NH2 N2 -0.706473 22
+ HH21 H 0.405927 23
+ HH22 H 0.405927 24
+ C C 0.770284 25
+ O O -0.647234 26
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.702202 1
+ H1 H 0.484067 2
+ H2 H 0.484067 3
+ H3 H 0.484067 4
+ CA CT 0.270112 5
+ HA HP 0.023946 6
+ CB CT -0.066199 7
+ HB1 HC 0.045493 8
+ HB2 HC 0.045493 9
+ CG CC -0.029295 10
+ ND1 NA -0.217584 11
+ HD1 H 0.293840 12
+ CE1 CR 0.147532 13
+ HE1 H5 0.110099 14
+ NE2 NB -0.551585 15
+ CD2 CV 0.071109 16
+ HD2 H4 0.096199 17
+ C C 0.590651 18
+ O O -0.579809 19
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.697797 1
+ H1 H 0.482599 2
+ H2 H 0.482599 3
+ H3 H 0.482599 4
+ CA CT 0.181926 5
+ HA HP 0.060125 6
+ CB CT -0.114822 7
+ HB1 HC 0.057721 8
+ HB2 HC 0.057721 9
+ CG CC 0.209925 10
+ ND1 NB -0.486658 11
+ CE1 CR 0.055422 12
+ HE1 H5 0.126178 13
+ NE2 NA -0.090417 14
+ HE2 H 0.281999 15
+ CD2 CW -0.258671 16
+ HD2 H4 0.154335 17
+ C C 0.601906 18
+ O O -0.586694 19
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.745211 1
+ H1 H 0.498404 2
+ H2 H 0.498404 3
+ H3 H 0.498404 4
+ CA CT 0.223794 5
+ HA HP 0.029571 6
+ CB CT -0.063494 7
+ HB1 HC 0.089473 8
+ HB2 HC 0.089473 9
+ CG CC -0.005485 10
+ ND1 NA -0.014619 11
+ HD1 H 0.275668 12
+ CE1 CR -0.020417 13
+ HE1 H5 0.220661 14
+ NE2 NA -0.119388 15
+ HE2 H 0.363590 16
+ CD2 CW -0.156771 17
+ HD2 H4 0.221434 18
+ C C 0.737512 19
+ O O -0.621000 20
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.621979 1
+ H1 H 0.457326 2
+ H2 H 0.457326 3
+ H3 H 0.457326 4
+ CA CT 0.117919 5
+ HA HP 0.073247 6
+ CB CT -0.053219 7
+ HB1 HC 0.055273 8
+ HB2 HC 0.055273 9
+ CG C* -0.144090 10
+ CD1 CW -0.172104 11
+ HD1 H4 0.179500 12
+ NE1 NA -0.300089 13
+ HE1 H 0.343546 14
+ CE2 CN 0.145233 15
+ CZ2 CA -0.220933 16
+ HZ2 HA 0.135970 17
+ CH2 CA -0.139029 18
+ HH2 HA 0.123118 19
+ CZ3 CA -0.177371 20
+ HZ3 HA 0.122346 21
+ CE3 CA -0.170285 22
+ HE3 HA 0.135963 23
+ CD2 CB 0.083829 24
+ C C 0.626460 25
+ O O -0.570557 26
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.629494 1
+ H1 H 0.459831 2
+ H2 H 0.459831 3
+ H3 H 0.459831 4
+ CA CT 0.175018 5
+ HA HP 0.051530 6
+ CB CT -0.056597 7
+ HB1 HC 0.044331 8
+ HB2 HC 0.044331 9
+ CG CA 0.000827 10
+ CD1 CA -0.101529 11
+ HD1 HA 0.108610 12
+ CE1 CA -0.156341 13
+ HE1 HA 0.128346 14
+ CZ CA -0.104791 15
+ HZ HA 0.119084 16
+ CE2 CA -0.156341 17
+ HE2 HA 0.128346 18
+ CD2 CA -0.101529 19
+ HD2 HA 0.108610 20
+ C C 0.596118 21
+ O O -0.578021 22
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.592849 1
+ H1 H 0.447616 2
+ H2 H 0.447616 3
+ H3 H 0.447616 4
+ CA CT 0.090652 5
+ HA HP 0.113265 6
+ CB CT -0.050705 7
+ HB1 HC 0.006441 8
+ HB2 HC 0.006441 9
+ CG CA 0.130909 10
+ CD1 CA -0.198282 11
+ HD1 HA 0.148246 12
+ CE1 CA -0.213863 13
+ HE1 HA 0.148090 14
+ CZ C 0.242629 15
+ OH OH -0.475387 16
+ HH HO 0.370782 17
+ CE2 CA -0.213863 18
+ HE2 HA 0.148090 19
+ CD2 CA -0.198282 20
+ HD2 HA 0.148246 21
+ C C 0.620893 22
+ O O -0.574301 23
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.465328 1
+ H1 H 0.405109 2
+ H2 H 0.405109 3
+ H3 H 0.405109 4
+ CA CT 0.127199 5
+ HA HP 0.023038 6
+ CB CT 0.088282 7
+ HB1 HC -0.034219 8
+ HB2 HC -0.034219 9
+ CG CT -0.009673 10
+ HG1 HC -0.021524 11
+ HG2 HC -0.021524 12
+ CD C 0.740015 13
+ OE1 O2 -0.780545 14
+ OE2 O2 -0.780545 15
+ C C 0.552551 16
+ O O -0.598835 17
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.588807 1
+ H1 H 0.446269 2
+ H2 H 0.446269 3
+ H3 H 0.446269 4
+ CA CT 0.015024 5
+ HA HP 0.090798 6
+ CB CT -0.071792 7
+ HB1 HC 0.002802 8
+ HB2 HC 0.002802 9
+ CG C 0.770432 10
+ OD1 O2 -0.787966 11
+ OD2 O2 -0.787966 12
+ C C 0.602072 13
+ O O -0.586206 14
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.743778 1
+ H1 H 0.497926 2
+ H2 H 0.497926 3
+ H3 H 0.497926 4
+ CA CT 0.163115 5
+ HA HP 0.070671 6
+ CB CT -0.044702 7
+ HB1 HC 0.023815 8
+ HB2 HC 0.023815 9
+ CG CT 0.007065 10
+ HG1 HC 0.017881 11
+ HG2 HC 0.017881 12
+ CD CT -0.061357 13
+ HD1 HC 0.065779 14
+ HD2 HC 0.065779 15
+ CE CT -0.029056 16
+ HE1 HP 0.102772 17
+ HE2 HP 0.102772 18
+ NZ N3 -0.181839 19
+ HZ1 H 0.289529 20
+ HZ2 H 0.289529 21
+ HZ3 H 0.289529 22
+ C C 0.633667 23
+ O O -0.596645 24
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.421739 1
+ H1 H 0.471857 2
+ H2 H 0.471857 3
+ CD CT 0.048486 4
+ HD1 HP 0.039901 5
+ HD2 HP 0.039901 6
+ CG CT 0.106081 7
+ HG1 HC -0.000632 8
+ HG2 HC -0.000632 9
+ CB CT -0.123305 10
+ HB1 HC 0.028355 11
+ HB2 HC 0.028355 12
+ CA CT 0.251986 13
+ HA HP -0.021715 14
+ C C 0.680470 15
+ O O -0.599226 16
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.610355 1
+ H1 H 0.453452 2
+ H2 H 0.453452 3
+ H3 H 0.453452 4
+ CA CT 0.072150 5
+ HA HP 0.083203 6
+ CB CT -0.155113 7
+ HB1 H1 0.113742 8
+ HB2 H1 0.113742 9
+ SG SH -0.293380 10
+ HG HS 0.190705 11
+ C C 0.747857 12
+ O O -0.622908 13
[ bonds ]
N H1
N H2
[ 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
+ N N3 -0.597213 1
+ H1 H 0.449071 2
+ H2 H 0.449071 3
+ H3 H 0.449071 4
+ CA CT 0.060906 5
+ HA HP 0.075421 6
+ CB CT 0.051523 7
+ HB1 HC 0.038926 8
+ HB2 HC 0.038926 9
+ CG CT -0.254386 10
+ HG1 H1 0.129517 11
+ HG2 H1 0.129517 12
+ SD S -0.206852 13
+ CE CT -0.284358 14
+ HE1 H1 0.128754 15
+ HE2 H1 0.128754 16
+ HE3 H1 0.128754 17
+ C C 0.683639 18
+ O O -0.599042 19
[ bonds ]
N H1
N H2
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff