Mercurial > repos > chemteam > acpype_amber2gromacs

comparison test-data/ZAFF.prep @ 1:5b4ae74b7f0b draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:19:05 +0000
parents
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comparison
equal deleted inserted replaced
0:79c856227ff1 1:5b4ae74b7f0b
1 1 1 2
2 ZAFF_201108 set created by MTK++/MCPB
3 CYSTEINE with negative charge
4
5 CY1 INT 1
6 CORR OMIT DU BEG
7 0.00000
8 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
9 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
10 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
11 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300
12 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200
13 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500
14 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800
15 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54300
16 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.18377
17 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.18377
18 11 SG S1 E 8 6 4 1.810 116.000 180.000 -0.43963
19 12 C C M 6 4 3 1.522 111.100 180.000 0.61600
20 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400
21
22 IMPROPER
23 -M CA N HN
24 CA +M C O
25
26 DONE
27 Zinc(II) Ion
28
29 ZN1 INT 1
30 CORR OMIT DU BEG
31 0.00000
32 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
33 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
34 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
35 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.52437
36
37 DONE
38 CYSTEINE with negative charge
39
40 CY2 INT 1
41 CORR OMIT DU BEG
42 0.00000
43 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
44 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
45 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
46 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300
47 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200
48 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500
49 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800
50 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.42561
51 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.17337
52 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.17337
53 11 SG S2 E 8 6 4 1.810 116.000 180.000 -0.44155
54 12 C C M 6 4 3 1.522 111.100 180.000 0.61600
55 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400
56
57 IMPROPER
58 -M CA N HN
59 CA +M C O
60
61 DONE
62 HISTIDINE EPSILONH
63
64 HE1 INT 1
65 CORR OMIT DU BEG
66 0.00000
67 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
68 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
69 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
70 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
71 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
72 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
73 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
74 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.04092
75 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.06506
76 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.06506
77 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.11300
78 12 ND1 N1 S 11 8 6 1.390 122.000 180.000 -0.08206
79 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.14656
80 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.19871
81 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.01782
82 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.27163
83 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19685
84 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.12407
85 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
86 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
87
88 LOOP
89 CG CD2
90
91 IMPROPER
92 -M CA N H
93 CA +M C O
94 CE1 CD2 NE2 HE2
95 CG NE2 CD2 HD2
96 ND1 NE2 CE1 HE1
97 ND1 CD2 CG CB
98
99 DONE
100 Zinc(II) Ion
101
102 ZN2 INT 1
103 CORR OMIT DU BEG
104 0.00000
105 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
106 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
107 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
108 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.43655
109
110 DONE
111 CYSTEINE with negative charge
112
113 CY3 INT 1
114 CORR OMIT DU BEG
115 0.00000
116 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
117 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
118 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
119 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300
120 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200
121 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500
122 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800
123 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54858
124 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.23928
125 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.23928
126 11 SG S3 E 8 6 4 1.810 116.000 180.000 -0.57501
127 12 C C M 6 4 3 1.522 111.100 180.000 0.61600
128 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400
129
130 IMPROPER
131 -M CA N HN
132 CA +M C O
133
134 DONE
135 HISTIDINE DELTAH
136
137 HD1 INT 1
138 CORR OMIT DU BEG
139 0.00000
140 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
141 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
142 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
143 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
144 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
145 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
146 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
147 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.28625
148 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.10029
149 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.10029
150 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.19057
151 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.04145
152 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.25478
153 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.12120
154 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.07902
155 16 NE2 N2 S 14 12 11 1.310 109.000 0.000 -0.53575
156 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.20757
157 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.16660
158 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
159 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
160
161 LOOP
162 CG CD2
163
164 IMPROPER
165 -M CA N H
166 CA +M C O
167 CG CE1 ND1 HD1
168 CG NE2 CD2 HD2
169 ND1 NE2 CE1 HE1
170 ND1 CD2 CG CB
171
172 DONE
173 Zinc(II) Ion
174
175 ZN3 INT 1
176 CORR OMIT DU BEG
177 0.00000
178 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
179 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
180 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
181 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.84354
182
183 DONE
184 CYSTEINE with negative charge
185
186 CY4 INT 1
187 CORR OMIT DU BEG
188 0.00000
189 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
190 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
191 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
192 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300
193 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200
194 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500
195 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800
196 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.17661
197 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.13861
198 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.13861
199 11 SG S4 E 8 6 4 1.810 116.000 180.000 -0.61293
200 12 C C M 6 4 3 1.522 111.100 180.000 0.61600
201 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400
202
203 IMPROPER
204 -M CA N HN
205 CA +M C O
206
207 DONE
208 HISTIDINE DELTAH
209
210 HD2 INT 1
211 CORR OMIT DU BEG
212 0.00000
213 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
214 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
215 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
216 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
217 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
218 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
219 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
220 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.02247
221 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.03771
222 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.03771
223 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.05567
224 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.09621
225 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.31291
226 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10816
227 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16876
228 16 NE2 N3 S 14 12 11 1.310 109.000 0.000 -0.04270
229 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.10253
230 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13565
231 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
232 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
233
234 LOOP
235 CG CD2
236
237 IMPROPER
238 -M CA N H
239 CA +M C O
240 CG CE1 ND1 HD1
241 CG NE2 CD2 HD2
242 ND1 NE2 CE1 HE1
243 ND1 CD2 CG CB
244
245 DONE
246 Zinc(II) Ion
247
248 ZN4 INT 1
249 CORR OMIT DU BEG
250 0.00000
251 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
252 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
253 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
254 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.45174
255
256 DONE
257 CYSTEINE with negative charge
258
259 CY5 INT 1
260 CORR OMIT DU BEG
261 0.00000
262 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
263 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
264 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
265 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300
266 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200
267 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500
268 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800
269 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.09333
270 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.02717
271 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.02717
272 11 SG S5 E 8 6 4 1.810 116.000 180.000 -0.51567
273 12 C C M 6 4 3 1.522 111.100 180.000 0.61600
274 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400
275
276 IMPROPER
277 -M CA N HN
278 CA +M C O
279
280 DONE
281 HISTIDINE DELTAH
282
283 HD3 INT 1
284 CORR OMIT DU BEG
285 0.00000
286 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
287 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
288 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
289 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
290 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
291 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
292 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
293 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.19087
294 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.02593
295 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.02593
296 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.23217
297 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.00378
298 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.27721
299 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.07313
300 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.15761
301 16 NE2 N4 S 14 12 11 1.310 109.000 0.000 -0.20593
302 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.04659
303 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.10306
304 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
305 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
306
307 LOOP
308 CG CD2
309
310 IMPROPER
311 -M CA N H
312 CA +M C O
313 CG CE1 ND1 HD1
314 CG NE2 CD2 HD2
315 ND1 NE2 CE1 HE1
316 ND1 CD2 CG CB
317
318 DONE
319 Zinc(II) Ion
320
321 ZN5 INT 1
322 CORR OMIT DU BEG
323 0.00000
324 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
325 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
326 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
327 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.46992
328
329 DONE
330 ASPARTIC ACID
331
332 AP1 INT 1
333 CORR OMIT DU BEG
334 0.00000
335 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
336 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
337 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
338 4 N N M 3 2 1 1.335 116.600 180.000 -0.51630
339 5 H H E 4 3 2 1.010 119.800 0.000 0.29360
340 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03810
341 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08800
342 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.24878
343 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.00516
344 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.00516
345 11 CG C B 8 6 4 1.527 109.470 180.000 0.55272
346 12 OD1 O2 E 11 8 6 1.260 117.200 90.000 -0.65184
347 13 OD2 D1 E 11 8 6 1.260 117.200 270.000 -0.69157
348 14 C C M 6 4 3 1.522 111.100 180.000 0.53660
349 15 O O E 14 6 4 1.229 120.500 0.000 -0.58190
350
351 IMPROPER
352 -M CA N H
353 CA +M C O
354 CB OD1 CG OD2
355
356 DONE
357 HISTIDINE EPSILONH
358
359 HE4 INT 1
360 CORR OMIT DU BEG
361 0.00000
362 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
363 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
364 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
365 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
366 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
367 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
368 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
369 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.08504
370 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.01528
371 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.01528
372 11 CG CC S 8 6 4 1.510 115.000 180.000 0.11815
373 12 ND1 E1 S 11 8 6 1.390 122.000 180.000 -0.34192
374 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.00828
375 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.14511
376 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.13423
377 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.31756
378 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19050
379 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.16305
380 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
381 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
382
383 LOOP
384 CG CD2
385
386 IMPROPER
387 -M CA N H
388 CA +M C O
389 CE1 CD2 NE2 HE2
390 CG NE2 CD2 HD2
391 ND1 NE2 CE1 HE1
392 ND1 CD2 CG CB
393
394 DONE
395 Zinc(II) Ion
396
397 ZN8 INT 1
398 CORR OMIT DU BEG
399 0.00000
400 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
401 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
402 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
403 4 ZN ZN M 3 2 1 1.000 90.000 180.000 1.05092
404
405 DONE
406 ASPARTIC ACID
407
408 AP2 INT 1
409 CORR OMIT DU BEG
410 0.00000
411 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
412 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
413 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
414 4 N N M 3 2 1 1.335 116.600 180.000 -0.51630
415 5 H H E 4 3 2 1.010 119.800 0.000 0.29360
416 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03810
417 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08800
418 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.33519
419 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.07433
420 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.07433
421 11 CG C B 8 6 4 1.527 109.470 180.000 0.52189
422 12 OD1 D2 E 11 8 6 1.260 117.200 90.000 -0.52163
423 13 OD2 D2 E 11 8 6 1.260 117.200 270.000 -0.66205
424 14 C C M 6 4 3 1.522 111.100 180.000 0.53660
425 15 O O E 14 6 4 1.229 120.500 0.000 -0.58190
426
427 IMPROPER
428 -M CA N H
429 CA +M C O
430 CB OD1 CG OD2
431
432 DONE
433 HISTIDINE DELTAH
434
435 HD8 INT 1
436 CORR OMIT DU BEG
437 0.00000
438 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
439 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
440 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
441 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
442 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
443 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
444 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
445 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.16974
446 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.01796
447 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.01796
448 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.05470
449 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.07381
450 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.28312
451 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.09436
452 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.17880
453 16 NE2 NQ S 14 12 11 1.310 109.000 0.000 -0.21845
454 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.14309
455 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.20161
456 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
457 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
458
459 LOOP
460 CG CD2
461
462 IMPROPER
463 -M CA N H
464 CA +M C O
465 CG CE1 ND1 HD1
466 CG NE2 CD2 HD2
467 ND1 NE2 CE1 HE1
468 ND1 CD2 CG CB
469
470 DONE
471 HISTIDINE DELTAH
472
473 HD9 INT 1
474 CORR OMIT DU BEG
475 0.00000
476 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
477 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
478 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
479 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
480 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
481 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
482 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
483 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.24934
484 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.01611
485 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.01611
486 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.01350
487 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.23979
488 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.36104
489 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.02222
490 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.18280
491 16 NE2 NP S 14 12 11 1.310 109.000 0.000 -0.11848
492 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.13507
493 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13944
494 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
495 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
496
497 LOOP
498 CG CD2
499
500 IMPROPER
501 -M CA N H
502 CA +M C O
503 CG CE1 ND1 HD1
504 CG NE2 CD2 HD2
505 ND1 NE2 CE1 HE1
506 ND1 CD2 CG CB
507
508 DONE
509 HISTIDINE EPSILONH
510
511 HE5 INT 1
512 CORR OMIT DU BEG
513 0.00000
514 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
515 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
516 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
517 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
518 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
519 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
520 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
521 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.46072
522 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.09078
523 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.09078
524 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.10770
525 12 ND1 E2 S 11 8 6 1.390 122.000 180.000 -0.06184
526 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.11534
527 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.19061
528 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.03558
529 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33152
530 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19902
531 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.15190
532 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
533 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
534
535 LOOP
536 CG CD2
537
538 IMPROPER
539 -M CA N H
540 CA +M C O
541 CE1 CD2 NE2 HE2
542 CG NE2 CD2 HD2
543 ND1 NE2 CE1 HE1
544 ND1 CD2 CG CB
545
546 DONE
547 Zinc(II) Ion
548
549 ZN9 INT 1
550 CORR OMIT DU BEG
551 0.00000
552 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
553 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
554 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
555 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.57880
556
557 DONE
558 HISTIDINE DELTAH
559
560 HDD INT 1
561 CORR OMIT DU BEG
562 0.00000
563 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
564 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
565 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
566 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
567 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
568 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
569 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
570 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.40554
571 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.02653
572 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.02653
573 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.22905
574 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.08710
575 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.29391
576 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.03989
577 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.17207
578 16 NE2 NR S 14 12 11 1.310 109.000 0.000 -0.09616
579 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.09905
580 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.16357
581 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
582 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
583
584 LOOP
585 CG CD2
586
587 IMPROPER
588 -M CA N H
589 CA +M C O
590 CG CE1 ND1 HD1
591 CG NE2 CD2 HD2
592 ND1 NE2 CE1 HE1
593 ND1 CD2 CG CB
594
595 DONE
596 Zinc(II) Ion
597
598 Z10 INT 1
599 CORR OMIT DU BEG
600 0.00000
601 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
602 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
603 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
604 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.30693
605
606 DONE
607 HISTIDINE DELTAH
608
609 HD4 INT 1
610 CORR OMIT DU BEG
611 0.00000
612 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
613 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
614 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
615 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
616 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
617 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
618 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
619 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.22851
620 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.00852
621 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.00852
622 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.00477
623 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.03294
624 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.30707
625 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.16957
626 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.19403
627 16 NE2 N5 S 14 12 11 1.310 109.000 0.000 -0.13847
628 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.14780
629 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.10770
630 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
631 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
632
633 LOOP
634 CG CD2
635
636 IMPROPER
637 -M CA N H
638 CA +M C O
639 CG CE1 ND1 HD1
640 CG NE2 CD2 HD2
641 ND1 NE2 CE1 HE1
642 ND1 CD2 CG CB
643
644 DONE
645 HISTIDINE DELTAH
646
647 HD5 INT 1
648 CORR OMIT DU BEG
649 0.00000
650 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
651 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
652 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
653 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
654 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
655 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
656 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
657 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.68544
658 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.11820
659 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.11820
660 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.27760
661 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.19557
662 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.33482
663 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.01077
664 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.20873
665 16 NE2 N6 S 14 12 11 1.310 109.000 0.000 -0.14199
666 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.03137
667 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.04768
668 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
669 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
670
671 LOOP
672 CG CD2
673
674 IMPROPER
675 -M CA N H
676 CA +M C O
677 CG CE1 ND1 HD1
678 CG NE2 CD2 HD2
679 ND1 NE2 CE1 HE1
680 ND1 CD2 CG CB
681
682 DONE
683 HISTIDINE EPSILONH
684
685 HE2 INT 1
686 CORR OMIT DU BEG
687 0.00000
688 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
689 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
690 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
691 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
692 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
693 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
694 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
695 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.88299
696 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.21629
697 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.21629
698 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.25909
699 12 ND1 N7 S 11 8 6 1.390 122.000 180.000 -0.15265
700 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10122
701 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.15727
702 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.02146
703 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33268
704 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.14773
705 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.15855
706 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
707 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
708
709 LOOP
710 CG CD2
711
712 IMPROPER
713 -M CA N H
714 CA +M C O
715 CE1 CD2 NE2 HE2
716 CG NE2 CD2 HD2
717 ND1 NE2 CE1 HE1
718 ND1 CD2 CG CB
719
720 DONE
721 WATER, TIP3P MODEL
722
723 WT1 INT 1
724 CORR OMIT DU BEG
725 0.00000
726 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
727 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
728 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
729 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.47355
730 5 O O1 M 4 3 2 0.957 104.520 -39.220 -0.77719
731 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.47355
732
733 LOOP
734 H1 H2
735
736 DONE
737 Zinc(II) Ion
738
739 ZN6 INT 1
740 CORR OMIT DU BEG
741 0.00000
742 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
743 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
744 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
745 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.69239
746
747 DONE
748 HISTIDINE DELTAH
749
750 HD6 INT 1
751 CORR OMIT DU BEG
752 0.00000
753 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
754 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
755 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
756 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
757 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
758 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
759 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
760 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.00991
761 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.04604
762 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.04604
763 11 CG CC S 8 6 4 1.510 115.000 180.000 0.02346
764 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.05199
765 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.29344
766 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10727
767 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.19291
768 16 NE2 N8 S 14 12 11 1.310 109.000 0.000 -0.23431
769 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.10958
770 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13029
771 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
772 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
773
774 LOOP
775 CG CD2
776
777 IMPROPER
778 -M CA N H
779 CA +M C O
780 CG CE1 ND1 HD1
781 CG NE2 CD2 HD2
782 ND1 NE2 CE1 HE1
783 ND1 CD2 CG CB
784
785 DONE
786 HISTIDINE DELTAH
787
788 HD7 INT 1
789 CORR OMIT DU BEG
790 0.00000
791 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
792 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
793 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
794 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
795 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
796 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
797 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
798 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.41121
799 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.05230
800 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.05230
801 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.22655
802 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.13679
803 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.30149
804 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.03317
805 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16396
806 16 NE2 N9 S 14 12 11 1.310 109.000 0.000 -0.24026
807 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.05443
808 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.04564
809 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
810 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
811
812 LOOP
813 CG CD2
814
815 IMPROPER
816 -M CA N H
817 CA +M C O
818 CG CE1 ND1 HD1
819 CG NE2 CD2 HD2
820 ND1 NE2 CE1 HE1
821 ND1 CD2 CG CB
822
823 DONE
824 HISTIDINE EPSILONH
825
826 HE3 INT 1
827 CORR OMIT DU BEG
828 0.00000
829 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
830 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
831 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
832 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
833 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
834 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
835 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
836 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.47187
837 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.07714
838 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.07714
839 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.24053
840 12 ND1 N0 S 11 8 6 1.390 122.000 180.000 0.04467
841 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.08704
842 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.16785
843 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.13156
844 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33211
845 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.11505
846 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.14818
847 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
848 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
849
850 LOOP
851 CG CD2
852
853 IMPROPER
854 -M CA N H
855 CA +M C O
856 CE1 CD2 NE2 HE2
857 CG NE2 CD2 HD2
858 ND1 NE2 CE1 HE1
859 ND1 CD2 CG CB
860
861 DONE
862 hydroxyl
863
864 OH1 INT 1
865 CORR OMIT DU BEG
866 0.00000
867 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
868 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
869 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
870 4 O O2 M 3 2 1 1.540 111.208 180.000 -1.00476
871 5 H1 HO E 4 3 2 0.947 97.223 90.000 0.41281
872
873 DONE
874 Zinc(II) Ion
875
876 ZN7 INT 1
877 CORR OMIT DU BEG
878 0.00000
879 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
880 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
881 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
882 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.66660
883
884 DONE
885 HISTIDINE DELTAH
886
887 HDA INT 1
888 CORR OMIT DU BEG
889 0.00000
890 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
891 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
892 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
893 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
894 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
895 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
896 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
897 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.74837
898 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.11954
899 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.11954
900 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.41256
901 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.12169
902 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.32152
903 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.15077
904 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16196
905 16 NE2 NT S 14 12 11 1.310 109.000 0.000 -0.61460
906 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.33532
907 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.01604
908 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
909 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
910
911 LOOP
912 CG CD2
913
914 IMPROPER
915 -M CA N H
916 CA +M C O
917 CG CE1 ND1 HD1
918 CG NE2 CD2 HD2
919 ND1 NE2 CE1 HE1
920 ND1 CD2 CG CB
921
922 DONE
923 WATER, TIP3P MODEL
924
925 WT2 INT 1
926 CORR OMIT DU BEG
927 0.00000
928 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
929 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
930 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
931 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.44434
932 5 O O3 M 4 3 2 0.957 104.520 -39.220 -0.78345
933 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.44434
934
935 LOOP
936 H1 H2
937
938 DONE
939 Zinc(II) Ion
940
941 Z11 INT 1
942 CORR OMIT DU BEG
943 0.00000
944 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
945 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
946 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
947 4 ZN ZN M 3 2 1 1.000 90.000 180.000 1.11246
948
949 DONE
950 HISTIDINE EPSILONH
951
952 HE6 INT 1
953 CORR OMIT DU BEG
954 0.00000
955 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
956 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
957 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
958 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
959 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
960 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
961 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
962 8 CB CT 3 6 4 3 1.525 111.100 60.000 1.05997
963 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.21528
964 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.21528
965 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.28845
966 12 ND1 NY S 11 8 6 1.390 122.000 180.000 -0.49024
967 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.00101
968 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.15620
969 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.04727
970 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.34231
971 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.12203
972 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.26454
973 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
974 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
975
976 LOOP
977 CG CD2
978
979 IMPROPER
980 -M CA N H
981 CA +M C O
982 CE1 CD2 NE2 HE2
983 CG NE2 CD2 HD2
984 ND1 NE2 CE1 HE1
985 ND1 CD2 CG CB
986
987 DONE
988 WATER, TIP3P MODEL
989
990 WT3 INT 1
991 CORR OMIT DU BEG
992 0.00000
993 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
994 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
995 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
996 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.40063
997 5 O O4 M 4 3 2 0.957 104.520 -39.220 -0.60020
998 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.40063
999
1000 LOOP
1001 H1 H2
1002
1003 DONE
1004 Zinc(II) Ion
1005
1006 Z12 INT 1
1007 CORR OMIT DU BEG
1008 0.00000
1009 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
1010 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
1011 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
1012 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.98985
1013
1014 DONE
1015 STOP