1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
|
%VERSION VERSION_STAMP = V0001.000 DATE = 01/18/12 15:25:29
%FLAG TITLE
%FORMAT(20a4)
C5
%FLAG POINTERS
%FORMAT(10I8)
64 14 24 44 52 67 111 132 0 0
350 2 44 67 132 35 68 49 24 0
0 0 0 0 0 0 0 0 35 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
HO5'O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3
C2 O2 C3' H3' C2' H2' O2' HO2'O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1'
H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'
O2' HO2'O3' HO3'
%FLAG CHARGE
%FORMAT(5E16.8)
7.82647785E+00 -1.13397373E+01 1.01680434E+00 1.23729417E+00 1.23729417E+00
1.94067495E+00 2.13929802E+00 -6.46527204E+00 1.20267180E-01 3.69730467E+00
-8.81959320E-01 9.65781900E-02 3.56792634E+00 -9.50292945E+00 3.51325944E+00
1.49149526E+01 -1.73658519E+01 7.71532182E+00 7.71532182E+00 -1.38197923E+01
1.37359697E+01 -1.13925820E+01 3.68454906E+00 1.12067145E+00 1.22089410E+00
1.77120756E+00 -1.11866700E+01 7.62785478E+00 -9.55941858E+00 2.12508463E+01
-1.41405048E+01 -1.41405048E+01 -9.09110547E+00 1.01680434E+00 1.23729417E+00
1.23729417E+00 1.94067495E+00 2.13929802E+00 -6.46527204E+00 3.48045930E-01
3.65539338E+00 8.96537160E-01 2.50374402E+00 2.98845720E+00 -1.04031111E+01
3.17796912E+00 8.69203710E+00 -1.01990213E+01 -8.72301501E+00 6.23931552E+00
1.39528151E+01 -1.76246086E+01 7.95221172E+00 7.95221172E+00 -1.15219603E+01
2.22676506E+00 3.68454906E+00 1.12067145E+00 1.22089410E+00 1.77120756E+00
-1.11866700E+01 7.62785478E+00 -1.19192064E+01 7.97407848E+00
%FLAG MASS
%FORMAT(5E16.8)
1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00
1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01
1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01
1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01
1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01
1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00
1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01
1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 3 4 4 3 4 5 3 6
7 8 9 8 10 8 7 11 11 7
8 12 3 4 3 4 2 1 5 13
12 12 5 3 4 4 3 4 5 3
6 7 8 14 7 8 8 12 7 11
8 7 11 11 7 8 3 4 3 4
2 1 2 1
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
5 7 10 5 4 12 6 11 15 7
12 9 4 7 3 6 4 2 1 2
2 1 10 5 5 3 2 1 5 7
3 2 7 10 5 4 12 6 11 15
7 12 7 3 6 7 7 4 7 3
5 4 2 1 1 1 7 5 5 3
2 1 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 11 16 22 29 37 46
56 67 79 92 2 3 5 8 12 17
23 30 38 47 57 68 80 93 4 5
6 9 13 18 24 31 39 48 58 69
81 94 7 8 9 10 14 19 25 32
40 49 59 70 82 95 11 12 13 14
15 20 26 33 41 50 60 71 83 96
16 17 18 19 20 21 27 34 42 51
61 72 84 97 22 23 24 25 26 27
28 35 43 52 62 73 85 98 29 30
31 32 33 34 35 36 44 53 63 74
86 99 37 38 39 40 41 42 43 44
45 54 64 75 87 100 46 47 48 49
50 51 52 53 54 55 65 76 88 101
56 57 58 59 60 61 62 63 64 65
66 77 89 102 67 68 69 70 71 72
73 74 75 76 77 78 90 103 79 80
81 82 83 84 85 86 87 88 89 90
91 104 92 93 94 95 96 97 98 99
100 101 102 103 104 105
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
C5 G3
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 30
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
2.30000000E+02 5.53000000E+02 3.40000000E+02 3.20000000E+02 3.10000000E+02
3.20000000E+02 5.70000000E+02 4.57000000E+02 4.34000000E+02 4.81000000E+02
4.83000000E+02 3.67000000E+02 4.27000000E+02 3.67000000E+02 5.49000000E+02
4.48000000E+02 4.24000000E+02 3.40000000E+02 3.37000000E+02 3.40000000E+02
3.10000000E+02 3.20000000E+02 4.61000000E+02 4.34000000E+02 4.27000000E+02
4.18000000E+02 4.47000000E+02 5.20000000E+02 4.14000000E+02 3.67000000E+02
5.29000000E+02 4.40000000E+02 4.36000000E+02 3.20000000E+02 5.25000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.61000000E+00 9.60000000E-01 1.09000000E+00 1.41000000E+00 1.52600000E+00
1.41000000E+00 1.22900000E+00 1.35800000E+00 1.01000000E+00 1.34000000E+00
1.33900000E+00 1.08000000E+00 1.43300000E+00 1.08000000E+00 1.35000000E+00
1.36500000E+00 1.38300000E+00 1.09000000E+00 1.47500000E+00 1.09000000E+00
1.52600000E+00 1.41000000E+00 1.35400000E+00 1.01000000E+00 1.38100000E+00
1.38800000E+00 1.41900000E+00 1.37000000E+00 1.39100000E+00 1.08000000E+00
1.30400000E+00 1.37100000E+00 1.37400000E+00 1.41000000E+00 1.48000000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
1.00000000E+02 4.50000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01
5.00000000E+01 5.00000000E+01 5.00000000E+01 1.00000000E+02 8.00000000E+01
3.50000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01
7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01
6.30000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01
8.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01
4.00000000E+01 5.00000000E+01 5.00000000E+01 6.00000000E+01 5.00000000E+01
3.50000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01
5.00000000E+01 5.50000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01
7.00000000E+01 8.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01
8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01
5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01
7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01
5.00000000E+01 1.40000000E+02 1.00000000E+02
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
1.88897066E+00 1.79070858E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00
1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10312265E+00 2.13802925E+00
2.09439600E+00 2.08217869E+00 2.09439600E+00 2.10312265E+00 2.15199189E+00
2.09614133E+00 2.12057595E+00 2.08916001E+00 2.12232128E+00 2.08916001E+00
2.04203610E+00 1.91113635E+00 2.07868803E+00 2.11533996E+00 2.06996138E+00
2.11010397E+00 1.91113635E+00 1.91113635E+00 2.11533996E+00 2.05250808E+00
1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 1.89368305E+00 1.95826026E+00 2.05948940E+00 2.02458280E+00
2.15199189E+00 2.10486798E+00 2.08043336E+00 2.03854544E+00 2.18515316E+00
2.24798504E+00 1.94255229E+00 2.22878641E+00 2.26892900E+00 1.92684432E+00
2.14762857E+00 1.83957782E+00 1.81165254E+00 2.14762857E+00 1.98793087E+00
1.85354046E+00 2.20260646E+00 2.24798504E+00 2.19562514E+00 1.91113635E+00
1.91113635E+00 2.09265067E+00 2.10312265E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
1.85181000E-01 1.25653100E+00 3.54858000E-01 1.17500000E+00 1.44000000E-01
2.50000000E-01 0.00000000E+00 1.66666667E-01 3.83333333E-01 1.55555556E-01
1.60000000E-01 2.50000000E-01 1.20000000E+00 0.00000000E+00 2.40000000E+00
4.80000000E+00 4.00000000E+00 2.55000000E+00 1.85000000E+00 6.65000000E+00
1.45000000E+00 1.00000000E-01 3.83000000E-01 1.22506000E+00 1.63459000E+00
9.37470000E-01 3.10330000E-01 6.50000000E-01 2.00000000E-01 2.50000000E-01
1.80000000E-01 1.17804000E+00 9.21020000E-02 9.62830000E-01 1.50000000E+00
3.00000000E+00 1.35000000E+00 5.45000000E+00 4.15000000E+00 1.70000000E+00
1.00000000E+01 1.65000000E+00 7.05100000E-01 1.06546000E+00 4.42730000E-01
2.56020000E-01 1.05000000E+01 1.00000000E+00 1.10000000E+00
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00
1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00
3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 4.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00
4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
5.54929070E-01 6.14285649E+00 6.23514744E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
3.14159400E+00 3.14159400E+00 0.00000000E+00 2.56544660E+00 2.87571043E-01
3.24417403E+00 5.61280675E-01 0.00000000E+00 3.14159400E+00 3.14159400E+00
0.00000000E+00 3.33317067E+00 5.15976777E+00 6.07541257E+00 3.14159400E+00
3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
3.14159400E+00 3.14159400E+00 1.30473540E+00 1.08709624E-01 2.94350428E+00
6.93698862E-02 3.14159400E+00 3.14159400E+00 3.14159400E+00
%FLAG SCEE_SCALE_FACTOR
%FORMAT(5E16.8)
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 5.81803229E+05 0.00000000E+00 7.91544157E+05
1.04308023E+06 0.00000000E+00 4.66922514E+04 6.78771368E+04 3.25969625E+03
0.00000000E+00 4.58874091E+05 6.28541240E+05 3.63097246E+04 3.61397723E+05
0.00000000E+00 3.15360051E+04 4.68930885E+04 2.09814978E+03 2.44050579E+04
1.32801250E+03 0.00000000E+00 7.44975864E+05 9.95480466E+05 6.20665997E+04
5.89818288E+05 4.24594555E+04 9.44293233E+05 0.00000000E+00 7.01803794E+05
9.24822270E+05 6.01816484E+04 5.57281136E+05 4.15766412E+04 8.82619071E+05
8.19971662E+05 0.00000000E+00 4.96707306E+04 7.18621074E+04 3.50301067E+03
3.86654993E+04 2.26273716E+03 6.58473870E+04 6.37148278E+04 3.76169105E+03
0.00000000E+00 6.00750218E+04 8.59947003E+04 4.33325458E+03 4.68711055E+04
2.82099197E+03 7.91627154E+04 7.62451550E+04 4.64559155E+03 5.71629601E+03
0.00000000E+00 1.40467023E+03 2.56678134E+03 5.94667300E+01 1.03954408E+03
3.20009193E+01 2.12601181E+03 2.27577561E+03 6.63368273E+01 8.90987508E+01
1.39982777E-01 0.00000000E+00 4.71003287E+05 6.47841731E+05 3.69471530E+04
3.70622491E+05 2.47595516E+04 6.06829342E+05 5.74393458E+05 3.93690817E+04
4.77908183E+04 1.02595236E+03 3.79876399E+05 0.00000000E+00 1.98683736E+06
2.54188684E+06 1.81087383E+05 1.58759528E+06 1.27716552E+05 2.45746558E+06
2.25370349E+06 1.90880272E+05 2.26202022E+05 8.41065839E+03 1.64263766E+06
6.02589390E+06 0.00000000E+00 4.09427581E+04 5.98885646E+04 2.82099197E+03
3.17965283E+04 1.80748014E+03 5.46147253E+04 5.30987710E+04 3.03448006E+03
3.76169105E+03 4.90239937E+01 3.23283631E+04 1.60682053E+05 2.43828624E+03
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 6.99746810E+02 0.00000000E+00 6.93079947E+02
6.75612247E+02 0.00000000E+00 1.03606917E+02 1.06076943E+02 1.43076527E+01
0.00000000E+00 5.89183300E+02 5.85549272E+02 8.66220817E+01 4.95732238E+02
0.00000000E+00 8.51470647E+01 8.81685417E+01 1.14788417E+01 7.10161395E+01
9.13231543E+00 0.00000000E+00 7.50714425E+02 7.36907417E+02 1.13252061E+02
6.33305958E+02 9.36708259E+01 8.01323529E+02 0.00000000E+00 6.14502845E+02
5.99015525E+02 9.40505980E+01 5.19163331E+02 7.81725398E+01 6.53361429E+02
5.31102864E+02 0.00000000E+00 1.05648788E+02 1.07908863E+02 1.46638650E+01
8.83744760E+01 1.17854122E+01 1.15327881E+02 9.56748258E+01 1.50233639E+01
0.00000000E+00 1.16187983E+02 1.18043746E+02 1.63092814E+01 9.73010751E+01
1.31591746E+01 1.26451907E+02 1.04660679E+02 1.66953734E+01 1.85196588E+01
0.00000000E+00 1.79702257E+01 2.06278363E+01 1.93248820E+00 1.46567808E+01
1.41762397E+00 2.09604198E+01 1.82891803E+01 2.01792524E+00 2.33864085E+00
9.37598976E-02 0.00000000E+00 6.29300710E+02 6.26720080E+02 9.21192136E+01
5.29252520E+02 7.54103785E+01 6.77220874E+02 5.55666448E+02 9.40124296E+01
1.03580945E+02 1.53505284E+01 5.64885984E+02 0.00000000E+00 1.27682121E+03
1.22636552E+03 2.01468199E+02 1.08210555E+03 1.69194406E+02 1.34630496E+03
1.08732781E+03 2.04498832E+02 2.22617115E+02 4.34187588E+01 1.16041466E+03
2.19561270E+03 0.00000000E+00 9.59185913E+01 9.85097219E+01 1.31591746E+01
8.01410250E+01 1.05333009E+01 1.05031585E+02 8.73413012E+01 1.34932874E+01
1.50233639E+01 1.73473071E+00 8.51921330E+01 1.87626421E+02 1.20953369E+01
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
78 81 2 72 75 3 66 69 3 48
51 9 48 54 9 39 42 12 33 36
14 24 27 18 15 18 3 6 9 20
6 12 20 0 3 2 186 189 2 180
183 2 174 177 3 168 171 3 153 156
9 153 159 9 144 147 24 126 129 30
117 120 18 108 111 3 99 102 20 99
105 20
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
84 87 1 72 78 4 66 72 5 66
84 6 60 63 7 57 60 8 45 48
10 45 57 11 39 45 13 33 39 15
30 33 16 30 60 17 24 30 19 24
72 5 21 24 6 15 21 6 15 66
5 6 15 21 3 6 22 174 180 4
168 174 5 168 186 4 162 165 23 150
153 10 150 162 11 144 150 25 138 141
7 138 144 26 135 138 27 135 165 28
132 135 29 126 132 31 123 126 32 123
165 33 117 123 19 117 174 5 114 117
6 108 114 6 108 168 5 99 108 21
96 99 34 87 90 35 87 93 35 87
96 1
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
75 72 78 3 72 78 81 5 69 66
72 6 69 66 84 7 66 72 75 6
51 48 54 11 45 48 51 13 45 48
54 13 42 39 45 15 36 33 39 18
33 39 42 20 30 33 36 23 27 24
30 27 27 24 72 28 24 72 75 6
21 24 27 32 18 15 21 7 18 15
66 6 15 66 69 6 12 6 15 35
9 6 12 36 9 6 15 35 6 15
18 37 3 6 9 40 3 6 12 40
0 3 6 42 177 174 180 3 174 180
183 5 171 168 174 6 171 168 186 3
168 174 177 6 168 186 189 5 156 153
159 11 150 153 156 13 150 153 159 13
147 144 150 44 138 144 147 49 129 126
132 56 123 126 129 59 120 117 123 27
120 117 174 28 117 174 177 6 114 117
120 32 111 108 114 7 111 108 168 6
108 168 171 6 105 99 108 35 102 99
105 36 102 99 108 35 99 108 111 37
96 99 102 65 96 99 105 65
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
84 87 90 1 84 87 93 1 84 87
96 2 72 66 84 4 66 72 78 8
66 84 87 9 57 60 63 10 48 45
57 12 45 57 60 14 39 45 48 16
39 45 57 17 33 30 60 19 33 39
45 21 30 24 72 22 30 33 39 24
30 60 57 25 30 60 63 26 24 30
33 29 24 30 60 30 24 72 66 31
24 72 78 8 21 15 66 4 21 24
30 33 21 24 72 4 15 21 24 34
15 66 72 31 15 66 84 4 6 15
21 38 6 15 66 39 3 6 15 41
174 168 186 8 168 174 180 8 153 150
162 12 150 162 165 43 144 150 153 45
144 150 162 46 141 138 144 47 138 135
165 48 138 144 150 50 135 138 141 51
135 138 144 52 135 165 162 53 132 135
138 54 132 135 165 55 126 123 165 57
126 132 135 58 123 117 174 22 123 126
132 60 123 165 135 61 123 165 162 62
117 123 126 63 117 123 165 64 117 174
168 31 117 174 180 8 114 108 168 4
114 117 123 33 114 117 174 4 108 114
117 34 108 168 174 31 108 168 186 8
99 108 114 38 99 108 168 39 96 99
108 66 93 87 96 1 90 87 93 67
90 87 96 1 87 96 99 68
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
75 72 66 84 6 75 72 -66 84 7
75 72 78 81 8 69 66 72 75 10
69 66 72 78 6 69 66 -72 78 7
69 66 84 87 9 66 72 78 81 6
66 72 -78 81 11 54 48 45 57 15
51 48 45 57 15 42 39 45 48 18
42 39 45 57 18 39 45 48 51 15
39 45 48 54 15 36 33 30 60 19
36 33 39 42 20 36 33 39 45 20
30 24 72 75 10 30 33 39 42 20
27 24 30 33 14 27 24 30 60 14
27 24 72 66 10 27 24 72 75 10
27 24 72 78 10 24 30 33 36 19
24 72 66 69 10 24 72 78 81 6
24 72 -78 81 11 21 15 66 69 6
21 15 -66 69 7 21 24 72 75 6
21 24 -72 75 7 18 15 21 24 9
18 15 66 69 10 18 15 66 72 10
18 15 66 84 6 18 15 -66 84 7
15 21 24 27 9 15 66 72 75 10
12 6 15 18 10 12 6 15 21 6
12 6 15 66 10 9 6 15 18 10
9 6 15 21 6 9 6 15 66 10
6 15 66 69 10 3 6 15 18 6
0 3 6 9 8 0 3 6 12 8
0 3 6 15 8 177 174 168 186 6
177 174 -168 186 7 177 174 180 183 8
174 168 186 189 6 174 168 -186 189 11
171 168 174 177 10 171 168 174 180 6
171 168 -174 180 7 171 168 186 189 8
168 174 180 183 6 168 174 -180 183 11
159 153 150 162 15 156 153 150 162 15
147 144 150 153 35 147 144 150 162 35
144 150 153 156 15 144 150 153 159 15
141 138 144 147 37 135 138 144 147 37
129 126 123 165 40 129 126 132 135 41
123 117 174 177 10 120 117 123 126 14
120 117 123 165 14 120 117 174 168 10
120 117 174 177 10 120 117 174 180 10
117 123 126 129 40 117 174 168 171 10
117 174 180 183 6 117 174 -180 183 11
114 108 168 171 6 114 108 -168 171 7
114 117 174 177 6 114 117 -174 177 7
111 108 114 117 9 111 108 168 171 10
111 108 168 174 10 111 108 168 186 6
111 108 -168 186 7 108 114 117 120 9
108 168 174 177 10 108 168 186 189 6
108 168 -186 189 11 105 99 108 111 10
105 99 108 114 6 105 99 108 168 10
102 99 108 111 10 102 99 108 114 6
102 99 108 168 10 99 108 168 171 10
96 99 108 111 6 87 96 99 102 9
87 96 99 105 9 45 51 -48 -54 48
33 45 -39 -42 49 30 39 -33 -36 49
150 156 -153 -159 48 138 150 -144 -147 48
123 132 -126 -129 49
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
84 87 96 99 1 84 87 -96 99 2
84 87 -96 99 3 78 72 66 84 4
78 72 -66 84 5 72 66 84 87 9
66 84 87 90 12 66 84 87 93 12
66 84 87 96 13 66 84 -87 96 12
60 30 24 72 14 48 45 57 60 16
45 57 60 63 17 39 33 30 60 19
39 45 -57 60 16 33 30 24 72 14
33 30 60 57 21 33 30 60 63 21
33 39 45 48 18 33 39 -45 57 18
30 24 72 66 10 30 24 72 78 10
30 33 39 45 20 30 60 -57 45 17
24 21 -15 66 22 24 21 -15 66 23
24 30 33 39 19 24 30 60 57 21
24 30 60 63 21 24 72 66 84 10
21 15 -66 72 10 21 15 66 84 4
21 15 -66 84 5 21 24 30 33 24
21 24 -30 33 25 21 24 -30 33 26
21 24 -30 33 27 21 24 30 60 14
21 24 -72 66 10 21 24 72 78 4
21 24 -72 78 5 15 21 24 30 28
15 21 -24 30 23 15 21 -24 72 22
15 21 -24 72 23 15 66 -72 24 29
15 66 -72 24 30 15 66 -72 24 31
15 66 72 78 10 15 66 84 87 9
6 15 21 24 22 6 15 -21 24 23
6 15 66 72 29 6 15 -66 72 30
6 15 -66 72 31 6 15 66 84 10
3 6 15 21 10 3 6 15 66 32
3 6 -15 66 33 3 6 -15 66 34
180 174 168 186 4 180 174 -168 186 5
165 123 117 174 14 153 150 162 165 16
144 138 135 165 36 144 150 -162 165 16
141 138 135 165 36 141 138 144 150 37
138 135 165 162 38 138 144 150 153 35
138 144 -150 162 35 135 138 144 150 37
135 165 -162 150 39 132 126 -123 165 40
132 135 138 141 36 132 135 138 144 36
132 135 165 162 38 126 123 117 174 14
126 123 -165 135 42 126 123 165 162 42
126 132 135 138 18 126 132 -135 165 18
123 117 174 168 10 123 117 174 180 10
123 126 -132 135 41 123 165 -135 132 38
123 165 135 138 38 123 165 162 150 39
117 114 -108 168 22 117 114 -108 168 23
117 123 126 132 40 117 123 165 135 42
117 123 165 162 42 117 174 168 186 10
114 108 -168 174 10 114 108 168 186 4
114 108 -168 186 5 114 117 123 126 43
114 117 -123 126 44 114 117 -123 126 45
114 117 -123 126 46 114 117 123 165 14
114 117 -174 168 10 114 117 174 180 4
114 117 -174 180 5 108 114 117 123 28
108 114 -117 123 23 108 114 -117 174 22
108 114 -117 174 23 108 168 -174 117 29
108 168 -174 117 30 108 168 -174 117 31
108 168 174 180 10 99 108 114 117 22
99 108 -114 117 23 99 108 168 174 29
99 108 -168 174 30 99 108 -168 174 31
99 108 168 186 10 96 99 108 114 10
96 99 108 168 32 96 99 -108 168 33
96 99 -108 168 34 93 87 96 99 12
90 87 96 99 12 87 96 99 108 9
30 57 -60 -63 47 39 48 -45 -57 49
60 33 -30 -24 48 153 144 -150 -162 49
135 144 -138 -141 47 165 126 -123 -117 48
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 4 5 6 3 4 5 6 7
8 23 4 5 6 7 8 9 23 24
25 29 5 6 7 8 23 6 7 8
23 7 8 9 10 11 23 24 25 26
27 29 30 8 9 23 24 25 29 9
10 11 12 21 23 24 25 26 27 29
10 11 12 13 14 20 21 22 23 24
25 26 27 28 29 11 12 21 23 25
26 27 12 13 14 15 16 20 21 22
23 25 26 27 13 14 15 16 17 20
21 22 25 14 15 16 21 15 16 17
18 19 20 21 16 17 20 17 18 19
20 21 22 18 19 20 21 19 20 20
21 22 22 25 0 24 25 26 27 28
29 30 31 32 33 25 26 27 29 30
26 27 28 29 30 27 28 29 28 29
0 30 31 32 33 34 31 32 33 34
35 36 37 32 33 34 33 34 34 35
36 37 38 39 57 35 36 37 38 39
40 57 58 59 63 36 37 38 39 57
37 38 39 57 38 39 40 41 42 57
58 59 60 61 63 64 39 40 57 58
59 63 40 41 42 43 56 57 58 59
60 61 63 41 42 43 44 45 46 55
56 57 58 59 60 61 62 63 42 43
56 57 59 60 61 43 44 45 46 47
51 55 56 57 59 60 61 44 45 46
47 55 56 59 45 46 56 46 47 48
49 55 56 47 48 49 50 51 55 56
48 49 50 51 52 55 56 49 50 51
56 50 51 52 53 54 55 56 51 52
55 52 53 54 55 56 53 54 55 56
54 55 55 56 59 58 59 60 61 62
63 64 59 60 61 63 64 60 61 62
63 64 61 62 63 62 63 0 64 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
HO OH CI H1 H1 CT H1 OS CT H2 N* C4 H4 C4 HA CA N2 H H NC
C O CT H1 CT H1 OH HO OS P O2 O2 OS CI H1 H1 CT H1 OS CT
H2 N* CP H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT H1
OH HO OH HO
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
M M M E E M E S 3 E B S E S E B B E E S
B E M E B E S E M M E E M M E E M E S 3
E B S E E B B E B E S B E E E B M E B E
S E M M
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
8.00000000E-01 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00
1.55000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00
1.70000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00
1.30000000E+00 1.50000000E+00 8.00000000E-01 1.50000000E+00 1.85000000E+00
1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00
1.30000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00
1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00
1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00
1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.50000000E+00 8.00000000E-01 1.50000000E+00 8.00000000E-01
%FLAG SCREEN
%FORMAT(5E16.8)
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
7.90000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01
7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.60000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01
7.20000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01
7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01
7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
|
