Mercurial > repos > chemteam > mmpbsa_mmgbsa
view test-data/ZAFF.prep @ 10:608098b3668d draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
| author | chemteam |
|---|---|
| date | Thu, 27 Jan 2022 17:16:53 +0000 |
| parents | |
| children |
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1 1 2 ZAFF_201108 set created by MTK++/MCPB CYSTEINE with negative charge CY1 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54300 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.18377 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.18377 11 SG S1 E 8 6 4 1.810 116.000 180.000 -0.43963 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 IMPROPER -M CA N HN CA +M C O DONE Zinc(II) Ion ZN1 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.52437 DONE CYSTEINE with negative charge CY2 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.42561 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.17337 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.17337 11 SG S2 E 8 6 4 1.810 116.000 180.000 -0.44155 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 IMPROPER -M CA N HN CA +M C O DONE HISTIDINE EPSILONH HE1 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.04092 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.06506 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.06506 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.11300 12 ND1 N1 S 11 8 6 1.390 122.000 180.000 -0.08206 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.14656 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.19871 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.01782 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.27163 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19685 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.12407 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CE1 CD2 NE2 HE2 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE Zinc(II) Ion ZN2 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.43655 DONE CYSTEINE with negative charge CY3 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54858 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.23928 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.23928 11 SG S3 E 8 6 4 1.810 116.000 180.000 -0.57501 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 IMPROPER -M CA N HN CA +M C O DONE HISTIDINE DELTAH HD1 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.28625 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.10029 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.10029 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.19057 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.04145 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.25478 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.12120 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.07902 16 NE2 N2 S 14 12 11 1.310 109.000 0.000 -0.53575 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.20757 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.16660 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE Zinc(II) Ion ZN3 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.84354 DONE CYSTEINE with negative charge CY4 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.17661 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.13861 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.13861 11 SG S4 E 8 6 4 1.810 116.000 180.000 -0.61293 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 IMPROPER -M CA N HN CA +M C O DONE HISTIDINE DELTAH HD2 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.02247 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.03771 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.03771 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.05567 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.09621 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.31291 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10816 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16876 16 NE2 N3 S 14 12 11 1.310 109.000 0.000 -0.04270 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.10253 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13565 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE Zinc(II) Ion ZN4 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.45174 DONE CYSTEINE with negative charge CY5 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.09333 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.02717 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.02717 11 SG S5 E 8 6 4 1.810 116.000 180.000 -0.51567 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 IMPROPER -M CA N HN CA +M C O DONE HISTIDINE DELTAH HD3 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.19087 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.02593 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.02593 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.23217 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.00378 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.27721 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.07313 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.15761 16 NE2 N4 S 14 12 11 1.310 109.000 0.000 -0.20593 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.04659 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.10306 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE Zinc(II) Ion ZN5 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.46992 DONE ASPARTIC ACID AP1 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.51630 5 H H E 4 3 2 1.010 119.800 0.000 0.29360 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03810 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08800 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.24878 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.00516 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.00516 11 CG C B 8 6 4 1.527 109.470 180.000 0.55272 12 OD1 O2 E 11 8 6 1.260 117.200 90.000 -0.65184 13 OD2 D1 E 11 8 6 1.260 117.200 270.000 -0.69157 14 C C M 6 4 3 1.522 111.100 180.000 0.53660 15 O O E 14 6 4 1.229 120.500 0.000 -0.58190 IMPROPER -M CA N H CA +M C O CB OD1 CG OD2 DONE HISTIDINE EPSILONH HE4 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.08504 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.01528 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.01528 11 CG CC S 8 6 4 1.510 115.000 180.000 0.11815 12 ND1 E1 S 11 8 6 1.390 122.000 180.000 -0.34192 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.00828 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.14511 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.13423 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.31756 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19050 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.16305 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CE1 CD2 NE2 HE2 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE Zinc(II) Ion ZN8 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 1.05092 DONE ASPARTIC ACID AP2 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.51630 5 H H E 4 3 2 1.010 119.800 0.000 0.29360 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03810 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08800 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.33519 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.07433 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.07433 11 CG C B 8 6 4 1.527 109.470 180.000 0.52189 12 OD1 D2 E 11 8 6 1.260 117.200 90.000 -0.52163 13 OD2 D2 E 11 8 6 1.260 117.200 270.000 -0.66205 14 C C M 6 4 3 1.522 111.100 180.000 0.53660 15 O O E 14 6 4 1.229 120.500 0.000 -0.58190 IMPROPER -M CA N H CA +M C O CB OD1 CG OD2 DONE HISTIDINE DELTAH HD8 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.16974 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.01796 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.01796 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.05470 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.07381 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.28312 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.09436 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.17880 16 NE2 NQ S 14 12 11 1.310 109.000 0.000 -0.21845 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.14309 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.20161 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE HISTIDINE DELTAH HD9 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.24934 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.01611 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.01611 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.01350 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.23979 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.36104 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.02222 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.18280 16 NE2 NP S 14 12 11 1.310 109.000 0.000 -0.11848 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.13507 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13944 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE HISTIDINE EPSILONH HE5 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.46072 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.09078 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.09078 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.10770 12 ND1 E2 S 11 8 6 1.390 122.000 180.000 -0.06184 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.11534 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.19061 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.03558 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33152 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19902 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.15190 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CE1 CD2 NE2 HE2 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE Zinc(II) Ion ZN9 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.57880 DONE HISTIDINE DELTAH HDD INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.40554 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.02653 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.02653 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.22905 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.08710 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.29391 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.03989 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.17207 16 NE2 NR S 14 12 11 1.310 109.000 0.000 -0.09616 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.09905 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.16357 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE Zinc(II) Ion Z10 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.30693 DONE HISTIDINE DELTAH HD4 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.22851 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.00852 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.00852 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.00477 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.03294 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.30707 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.16957 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.19403 16 NE2 N5 S 14 12 11 1.310 109.000 0.000 -0.13847 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.14780 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.10770 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE HISTIDINE DELTAH HD5 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.68544 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.11820 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.11820 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.27760 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.19557 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.33482 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.01077 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.20873 16 NE2 N6 S 14 12 11 1.310 109.000 0.000 -0.14199 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.03137 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.04768 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE HISTIDINE EPSILONH HE2 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.88299 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.21629 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.21629 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.25909 12 ND1 N7 S 11 8 6 1.390 122.000 180.000 -0.15265 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10122 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.15727 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.02146 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33268 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.14773 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.15855 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CE1 CD2 NE2 HE2 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE WATER, TIP3P MODEL WT1 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.47355 5 O O1 M 4 3 2 0.957 104.520 -39.220 -0.77719 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.47355 LOOP H1 H2 DONE Zinc(II) Ion ZN6 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.69239 DONE HISTIDINE DELTAH HD6 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.00991 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.04604 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.04604 11 CG CC S 8 6 4 1.510 115.000 180.000 0.02346 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.05199 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.29344 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10727 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.19291 16 NE2 N8 S 14 12 11 1.310 109.000 0.000 -0.23431 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.10958 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13029 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE HISTIDINE DELTAH HD7 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.41121 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.05230 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.05230 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.22655 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.13679 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.30149 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.03317 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16396 16 NE2 N9 S 14 12 11 1.310 109.000 0.000 -0.24026 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.05443 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.04564 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE HISTIDINE EPSILONH HE3 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.47187 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.07714 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.07714 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.24053 12 ND1 N0 S 11 8 6 1.390 122.000 180.000 0.04467 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.08704 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.16785 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.13156 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33211 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.11505 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.14818 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CE1 CD2 NE2 HE2 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE hydroxyl OH1 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 O O2 M 3 2 1 1.540 111.208 180.000 -1.00476 5 H1 HO E 4 3 2 0.947 97.223 90.000 0.41281 DONE Zinc(II) Ion ZN7 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.66660 DONE HISTIDINE DELTAH HDA INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.74837 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.11954 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.11954 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.41256 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.12169 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.32152 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.15077 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16196 16 NE2 NT S 14 12 11 1.310 109.000 0.000 -0.61460 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.33532 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.01604 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CG CE1 ND1 HD1 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE WATER, TIP3P MODEL WT2 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.44434 5 O O3 M 4 3 2 0.957 104.520 -39.220 -0.78345 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.44434 LOOP H1 H2 DONE Zinc(II) Ion Z11 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 1.11246 DONE HISTIDINE EPSILONH HE6 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 8 CB CT 3 6 4 3 1.525 111.100 60.000 1.05997 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.21528 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.21528 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.28845 12 ND1 NY S 11 8 6 1.390 122.000 180.000 -0.49024 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.00101 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.15620 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.04727 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.34231 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.12203 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.26454 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 LOOP CG CD2 IMPROPER -M CA N H CA +M C O CE1 CD2 NE2 HE2 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 ND1 CD2 CG CB DONE WATER, TIP3P MODEL WT3 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.40063 5 O O4 M 4 3 2 0.957 104.520 -39.220 -0.60020 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.40063 LOOP H1 H2 DONE Zinc(II) Ion Z12 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.98985 DONE STOP