-
Notifications
You must be signed in to change notification settings - Fork 0
/
MINinfo
3114 lines (3114 loc) · 56 KB
/
MINinfo
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
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
MIN # DE(kcal/mol)
1 -5.530
2 -1.400
3 0.000
4 10.602
5 12.899
6 14.775
7 16.927
8 26.235
9 26.612
10 27.293
11 28.861
12 30.026
13 31.011
14 31.315
15 31.860
16 32.119
17 32.333
18 32.444
19 32.994
20 33.375
21 34.507
22 34.511
23 35.045
24 35.365
25 36.490
26 37.316
27 37.421
28 37.438
29 37.561
30 37.614
31 37.778
32 38.164
33 38.916
34 38.931
35 40.615
36 41.121
37 41.226
38 41.374
39 42.138
40 42.250
41 43.036
42 43.472
43 43.559
44 45.596
45 46.588
46 46.729
47 47.233
48 47.607
49 48.002
50 48.984
51 49.149
52 49.696
53 49.740
54 50.325
55 50.501
56 50.904
57 51.284
58 51.357
59 51.521
60 51.636
61 52.273
62 52.355
63 53.308
64 53.335
65 53.511
66 53.515
67 53.543
68 54.154
69 54.204
70 54.837
71 55.115
72 55.202
73 55.407
74 55.467
75 55.603
76 55.985
77 56.110
78 56.439
79 56.783
80 56.970
81 57.026
82 57.315
83 57.825
84 58.052
85 58.180
86 58.213
87 58.218
88 58.263
89 58.338
90 58.377
91 58.403
92 58.776
93 58.860
94 58.913
95 58.933
96 58.973
97 59.151
98 59.188
99 59.191
100 59.390
101 59.417
102 59.485
103 59.570
104 59.627
105 59.656
106 59.706
107 59.918
108 59.995
109 60.033
110 60.156
111 60.265
112 60.372
113 60.420
114 60.427
115 60.742
116 60.881
117 60.948
118 61.073
119 61.132
120 61.205
121 61.227
122 61.467
123 61.505
124 61.529
125 61.552
126 61.563
127 61.595
128 61.604
129 61.706
130 61.822
131 61.850
132 61.882
133 61.934
134 61.972
135 62.030
136 62.064
137 62.100
138 62.281
139 62.458
140 62.491
141 62.578
142 62.587
143 62.616
144 62.708
145 62.739
146 62.868
147 63.005
148 63.017
149 63.306
150 63.371
151 63.426
152 63.831
153 63.841
154 63.929
155 63.936
156 63.943
157 64.140
158 64.185
159 64.262
160 64.425
161 64.629
162 64.711
163 64.742
164 64.938
165 65.180
166 65.210
167 65.233
168 65.240
169 65.407
170 65.647
171 65.845
172 65.921
173 66.084
174 66.120
175 66.295
176 66.778
177 67.083
178 67.218
179 67.333
180 67.831
181 67.888
182 67.923
183 68.182
184 68.224
185 68.352
186 68.872
187 69.580
188 69.908
189 70.019
190 70.022
191 70.036
192 70.341
193 70.357
194 70.458
195 70.570
196 70.583
197 70.969
198 71.180
199 71.550
200 71.787
201 71.844
202 71.854
203 72.096
204 72.176
205 72.221
206 72.259
207 72.662
208 72.945
209 72.970
210 73.217
211 73.340
212 73.351
213 73.596
214 73.723
215 74.162
216 74.185
217 74.220
218 74.275
219 74.411
220 74.420
221 74.500
222 74.570
223 74.726
224 74.910
225 74.947
226 75.162
227 75.240
228 75.308
229 75.469
230 75.616
231 75.703
232 75.755
233 75.768
234 75.776
235 75.791
236 75.871
237 76.029
238 76.105
239 76.336
240 76.351
241 76.360
242 76.454
243 76.619
244 76.643
245 76.676
246 76.926
247 76.936
248 76.940
249 77.031
250 77.453
251 77.453
252 77.574
253 77.689
254 78.100
255 78.223
256 78.361
257 78.495
258 78.741
259 78.857
260 78.980
261 79.042
262 79.173
263 79.221
264 79.271
265 79.690
266 79.825
267 80.143
268 80.333
269 80.666
270 80.735
271 80.792
272 81.150
273 81.185
274 81.271
275 81.319
276 81.433
277 81.468
278 81.552
279 82.233
280 82.260
281 82.374
282 82.520
283 82.552
284 82.753
285 82.963
286 83.273
287 83.310
288 83.330
289 83.351
290 83.457
291 83.592
292 83.652
293 83.685
294 83.817
295 83.895
296 83.897
297 84.002
298 84.161
299 84.216
300 84.246
301 84.284
302 84.338
303 84.515
304 84.944
305 84.985
306 85.191
307 85.266
308 85.347
309 85.659
310 85.836
311 85.953
312 85.970
313 85.975
314 86.139
315 86.166
316 86.186
317 86.196
318 86.323
319 86.364
320 86.483
321 86.815
322 86.948
323 86.978
324 86.992
325 87.048
326 87.346
327 87.351
328 87.434
329 87.454
330 87.468
331 87.509
332 87.528
333 87.612
334 87.900
335 87.923
336 87.932
337 88.017
338 88.046
339 88.087
340 88.121
341 88.165
342 88.247
343 88.264
344 88.287
345 88.335
346 88.343
347 88.345
348 88.385
349 88.585
350 88.614
351 89.196
352 89.198
353 89.216
354 89.286
355 89.338
356 89.723
357 89.760
358 89.772
359 89.889
360 89.930
361 90.111
362 90.267
363 90.268
364 90.269
365 90.337
366 90.361
367 90.386
368 90.410
369 90.428
370 90.539
371 90.549
372 90.583
373 90.618
374 90.677
375 90.717
376 90.756
377 90.896
378 90.956
379 91.016
380 91.078
381 91.092
382 91.177
383 91.241
384 91.271
385 91.304
386 91.387
387 91.388
388 91.501
389 91.526
390 91.640
391 91.653
392 91.750
393 91.819
394 92.041
395 92.067
396 92.218
397 92.301
398 92.338
399 92.403
400 92.466
401 92.500
402 92.523
403 92.743
404 92.820
405 92.878
406 92.914
407 92.945
408 93.013
409 93.076
410 93.133
411 93.280
412 93.284
413 93.314
414 93.345
415 93.345
416 93.610
417 93.649
418 93.792
419 93.816
420 93.868
421 93.903
422 93.930
423 93.990
424 94.134
425 94.256
426 94.407
427 94.414
428 94.480
429 94.525
430 94.605
431 94.749
432 94.827
433 94.955
434 94.992
435 95.143
436 95.203
437 95.297
438 95.311
439 95.367
440 95.457
441 95.506
442 95.614
443 95.624
444 95.900
445 96.254
446 96.276
447 96.298
448 96.475
449 96.551
450 96.656
451 96.668
452 96.710
453 96.718
454 96.755
455 96.885
456 96.985
457 97.069
458 97.144
459 97.171
460 97.180
461 97.219
462 97.290
463 97.294
464 97.361
465 97.366
466 97.444
467 97.490
468 97.633
469 97.664
470 97.707
471 97.712
472 97.983
473 98.024
474 98.034
475 98.263
476 98.343
477 98.345
478 98.362
479 98.429
480 98.434
481 98.452
482 98.464
483 98.471
484 98.506
485 98.595
486 98.737
487 98.754
488 98.804
489 98.884
490 98.895
491 98.910
492 98.959
493 98.982
494 99.004
495 99.140
496 99.257
497 99.299
498 99.369
499 99.372
500 99.422
501 99.456
502 99.489
503 99.522
504 99.554
505 99.561
506 99.563
507 99.667
508 99.678
509 99.754
510 99.877
511 99.903
512 100.057
513 100.163
514 100.172
515 100.175
516 100.194
517 100.219
518 100.329
519 100.333
520 100.340
521 100.348
522 100.360
523 100.385
524 100.418
525 100.521
526 100.574
527 100.592
528 100.727
529 100.763
530 100.804
531 100.950
532 100.977
533 101.022
534 101.054
535 101.214
536 101.255
537 101.255
538 101.268
539 101.308
540 101.333
541 101.370
542 101.390
543 101.402
544 101.519
545 101.575
546 101.582
547 101.616
548 101.672
549 101.685
550 101.769
551 101.827
552 101.830
553 101.841
554 101.938
555 101.951
556 102.000
557 102.047
558 102.063
559 102.167
560 102.210
561 102.213
562 102.359
563 102.389
564 102.410
565 102.432
566 102.474
567 102.541
568 102.648
569 102.685
570 102.777
571 102.792
572 102.882
573 102.947
574 102.968
575 102.975
576 103.002
577 103.030
578 103.049
579 103.067
580 103.151
581 103.177
582 103.214
583 103.231
584 103.313
585 103.323
586 103.406
587 103.439
588 103.486
589 103.500
590 103.632
591 103.681
592 103.683
593 103.685
594 103.727
595 103.740
596 103.819
597 103.836
598 103.912
599 103.976
600 104.065
601 104.084
602 104.110
603 104.149
604 104.170
605 104.201
606 104.275
607 104.439
608 104.467
609 104.470
610 104.514
611 104.541
612 104.543
613 104.568
614 104.641
615 104.644
616 104.721
617 104.807
618 104.855
619 104.887
620 104.911
621 104.914
622 104.980
623 105.047
624 105.072
625 105.077
626 105.111
627 105.155
628 105.173
629 105.188
630 105.270
631 105.285
632 105.301
633 105.324
634 105.375
635 105.408
636 105.415
637 105.626
638 105.737
639 105.761
640 105.807
641 105.949
642 105.966
643 106.169
644 106.210
645 106.243
646 106.251
647 106.253
648 106.273
649 106.274
650 106.292
651 106.337
652 106.373
653 106.438
654 106.454
655 106.471
656 106.487
657 106.495
658 106.508
659 106.533
660 106.535
661 106.640
662 106.646
663 106.666
664 106.685
665 106.748
666 106.837
667 106.844
668 106.907
669 106.931
670 106.967
671 107.115
672 107.173
673 107.179
674 107.257
675 107.403
676 107.420
677 107.433
678 107.439
679 107.502
680 107.537
681 107.574
682 107.582
683 107.591
684 107.602
685 107.609
686 107.680
687 107.752
688 107.777
689 107.787
690 107.846
691 107.860
692 107.880
693 107.899
694 107.934
695 108.004
696 108.008
697 108.020
698 108.032
699 108.043
700 108.066
701 108.074
702 108.105
703 108.156
704 108.251
705 108.255
706 108.275
707 108.276
708 108.287
709 108.318
710 108.373
711 108.400
712 108.426
713 108.453
714 108.462
715 108.524
716 108.546
717 108.551
718 108.553
719 108.563
720 108.610
721 108.617
722 108.890
723 108.917
724 108.974
725 109.001
726 109.052
727 109.157
728 109.219
729 109.279
730 109.288
731 109.329
732 109.350
733 109.466
734 109.530
735 109.559
736 109.570
737 109.596
738 109.616
739 109.637
740 109.669
741 109.732
742 109.854
743 109.867
744 109.870
745 109.905
746 109.925
747 109.935
748 109.973
749 110.000
750 110.039
751 110.049
752 110.089
753 110.091
754 110.166
755 110.172
756 110.179
757 110.181
758 110.193
759 110.224
760 110.260
761 110.328
762 110.360
763 110.389
764 110.417
765 110.423
766 110.427
767 110.457
768 110.541
769 110.548
770 110.613
771 110.640
772 110.685
773 110.729
774 110.738
775 110.815
776 110.852
777 110.857
778 110.901
779 110.979
780 111.029
781 111.077
782 111.104
783 111.297
784 111.307
785 111.309
786 111.407
787 111.509
788 111.519
789 111.526
790 111.575
791 111.610
792 111.660
793 111.705
794 111.720
795 111.735
796 111.841
797 111.856
798 111.858
799 111.869
800 111.941
801 111.970
802 111.992
803 112.011
804 112.026
805 112.055
806 112.089
807 112.095
808 112.099
809 112.131
810 112.133
811 112.133
812 112.143
813 112.148
814 112.150
815 112.194
816 112.218
817 112.223
818 112.235
819 112.315
820 112.315
821 112.369
822 112.376
823 112.439
824 112.441
825 112.444
826 112.456
827 112.488
828 112.488
829 112.513
830 112.584
831 112.685
832 112.726
833 112.751
834 112.817
835 112.846
836 112.880
837 112.897
838 112.925
839 113.001
840 113.057
841 113.137
842 113.152
843 113.156
844 113.164
845 113.182
846 113.194
847 113.221
848 113.306
849 113.311
850 113.377
851 113.438
852 113.551
853 113.713
854 113.727
855 113.794
856 113.836
857 113.893
858 113.917
859 113.925
860 113.929
861 113.988
862 113.995
863 114.035
864 114.040
865 114.107
866 114.108
867 114.114
868 114.125
869 114.134
870 114.199
871 114.204
872 114.257
873 114.268
874 114.296
875 114.330
876 114.360
877 114.363
878 114.395
879 114.413
880 114.424
881 114.499
882 114.504
883 114.550
884 114.555
885 114.572
886 114.623
887 114.632
888 114.652
889 114.653
890 114.661
891 114.722
892 114.731
893 114.760
894 114.787
895 114.805
896 114.875
897 114.884
898 114.916
899 114.977
900 114.984
901 114.995
902 115.033
903 115.047
904 115.178
905 115.342
906 115.349
907 115.377
908 115.427
909 115.451
910 115.457
911 115.470
912 115.500
913 115.525
914 115.590
915 115.598
916 115.669
917 115.687
918 115.694
919 115.799
920 115.880
921 115.912
922 115.950
923 115.972
924 115.982
925 116.017
926 116.126
927 116.167
928 116.179
929 116.210
930 116.241
931 116.423
932 116.504
933 116.651
934 116.718
935 116.736
936 116.740
937 116.774
938 116.780
939 116.974
940 116.980
941 116.992
942 117.220
943 117.262
944 117.310
945 117.322
946 117.354
947 117.375
948 117.382
949 117.413
950 117.425
951 117.445
952 117.457
953 117.461
954 117.463
955 117.464
956 117.499
957 117.598
958 117.621
959 117.661
960 117.692
961 117.707
962 117.810
963 117.812
964 117.866
965 117.904
966 117.924
967 117.937
968 117.939
969 117.978
970 118.010
971 118.015
972 118.137
973 118.192
974 118.207
975 118.213
976 118.264
977 118.284
978 118.285
979 118.372
980 118.465
981 118.546
982 118.631
983 118.693
984 118.698
985 118.736
986 118.767
987 118.772
988 118.792
989 118.922
990 118.922
991 119.026
992 119.098
993 119.115
994 119.140
995 119.149
996 119.287
997 119.315
998 119.316
999 119.358