1 1 2 Zn-CCCH fragment set created by MTK++/MCPB 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 -0.32484 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.17553 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.17553 11 SG S2 E 8 6 4 1.810 116.000 180.000 -0.47287 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 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 -0.39023 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.17670 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.17670 11 CG CC S 8 6 4 1.510 115.000 180.000 0.17220 12 ND1 N1 S 11 8 6 1.390 122.000 180.000 -0.21863 13 CE1 CR B 12 11 8 1.320 108.000 180.000 0.02565 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.12545 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.13860 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.30074 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.24025 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.16438 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 O CA N H CE1 CD2 NE2 HE2 CG NE2 CD2 HD2 ND1 NE2 CE1 HE1 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 0.50194 DONE STOP