NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
2361 |
1brz   |
cing | 1-original | 2 | XPLOR/CNS | distance | NOE | ambi |
! PROBABLE ASSIGNMENTS:
assign ((resid 18 and name HB1))
((resid 18 and name HA))
2.90846 1.20846 1.09154
assign ((resid 18 and name HA))
((resid 19 and name HN))
2.53572 0.835716 1.46428
assign ((resid 30 and name HG#)
OR (resid 18 and name HD#))
((resid 30 and name HA)
OR (resid 18 and name HA))
2.56384 0.863842 1.43616
assign ((resid 18 and name HA))
((resid 18 and name HN))
3.26181 1.56181 0.988188
assign ((resid 30 and name HA))
((resid 31 and name HN))
3.42343 1.72343 0.826569
assign ((resid 30 and name HB1)
OR (resid 17 and name HB1))
((resid 30 and name HA)
OR (resid 18 and name HA))
2.87574 1.17574 1.12426
assign ((resid 30 and name HG*)
OR (resid 30 and name HD*))
((resid 30 and name HA)
OR (resid 30 and name HA))
2.51568 0.815682 1.48432
assign ((resid 29 and name HB1)
OR (resid 25 and name HB2))
((resid 29 and name HA)
OR (resid 29 and name HA))
2.54971 0.849712 1.45029
assign ((resid 29 and name HA))
((resid 29 and name HN))
3.12537 1.42537 0.87463
assign ((resid 12 and name HA))
((resid 13 and name HN))
2.49122 0.791218 0.708782
assign ((resid 13 and name HA)
OR (resid 14 and name HB*)
OR (resid 14 and name HB#))
((resid 12 and name HA)
OR (resid 12 and name HA)
OR (resid 12 and name HA))
3.74762 2.04762 1.75238
assign ((resid 12 and name HB*))
((resid 12 and name HA))
2.57922 0.879219 1.42078
assign ((resid 12 and name HB#)
OR (resid 12 and name HG*))
((resid 12 and name HA)
OR (resid 12 and name HA))
2.72621 1.02621 1.27379
assign ((resid 12 and name HG#))
((resid 12 and name HA))
3.487 1.787 0.763002
assign ((resid 13 and name HG#)
OR (resid 13 and name HG*))
((resid 12 and name HA)
OR (resid 12 and name HA))
3.2907 1.5907 0.959297
assign ((resid 52 and name HA))
((resid 52 and name HN))
3.13859 1.43859 0.861413
assign ((resid 52 and name HA))
((resid 53 and name HN))
2.84338 1.14338 1.15662
assign ((resid 12 and name HD#)
OR (resid 52 and name HB1))
((resid 12 and name HA)
OR (resid 52 and name HA))
2.69796 0.997959 3.08204
assign ((resid 4 and name HB1))
((resid 52 and name HA))
3.8523 2.1523 1.6477
assign ((resid 10 and name HA)
OR (resid 8 and name HA))
((resid 9 and name HN)
OR (resid 9 and name HN))
2.47839 0.778392 0.721608
assign ((resid 8 and name HA))
((resid 8 and name HD+))
2.88115 1.18115 1.11885
assign ((resid 8 and name HA))
((resid 8 and name HN))
3.34962 1.64962 0.900378
assign ((resid 11 and name HB*)
OR (resid 8 and name HB*))
((resid 8 and name HA)
OR (resid 8 and name HA))
2.71598 1.01598 1.28402
assign ((resid 42 and name HA))
((resid 43 and name HN))
3.29417 1.59417 0.955828
assign ((resid 42 and name HA))
((resid 42 and name HN))
2.90806 1.20806 1.09194
assign ((resid 43 and name HB+)
OR (resid 42 and name HB#)
OR (resid 9 and name HB#)
OR (resid 9 and name HB#))
((resid 42 and name HA)
OR (resid 42 and name HA)
OR (resid 10 and name HA)
OR (resid 8 and name HA))
2.4736 0.773597 0.726403
assign ((resid 42 and name HB*)
OR (resid 6 and name HB*))
((resid 42 and name HA)
OR (resid 8 and name HA))
2.94767 1.24767 1.05233
assign ((resid 42 and name HD#))
((resid 42 and name HA))
3.09877 1.39877 0.901235
assign ((resid 42 and name HG#)
OR (resid 33 and name HG#))
((resid 42 and name HA)
OR (resid 52 and name HA))
2.7603 1.0603 1.2397
assign ((resid 42 and name HG*))
((resid 42 and name HA))
2.89372 1.19372 1.10628
assign ((resid 11 and name HA)
OR (resid 9 and name HA)
OR (resid 9 and name HA)
OR (resid 41 and name HA)
OR (resid 51 and name HA))
((resid 10 and name HA)
OR (resid 10 and name HA)
OR (resid 8 and name HA)
OR (resid 42 and name HA)
OR (resid 52 and name HA))
3.17055 1.47055 0.829451
assign ((resid 10 and name HA)
OR (resid 42 and name HA))
((resid 10 and name HD2#)
OR (resid 44 and name HD2#))
4.32627 2.62627 1.17373
assign ((resid 10 and name HB*)
OR (resid 8 and name HB#)
OR (resid 52 and name HB2))
((resid 10 and name HA)
OR (resid 8 and name HA)
OR (resid 52 and name HA))
2.25665 0.556652 0.743348
assign ((resid 10 and name HA)
OR (resid 8 and name HA))
((resid 10 and name HN)
OR (resid 10 and name HN))
2.41669 0.716693 0.783307
assign ((resid 10 and name HA))
((resid 11 and name HN))
3.03245 1.33245 0.967551
assign ((resid 1 and name HA))
((resid 2 and name HN))
2.65159 0.951589 1.34841
assign ((resid 48 and name HA)
OR (resid 1 and name HA)
OR (resid 1 and name HA))
((resid 49 and name HN)
OR (resid 3 and name HN)
OR (resid 2 and name HN))
2.53972 0.839717 1.46028
assign ((resid 48 and name HA)
OR (resid 48 and name HA))
((resid 8 and name HN)
OR (resid 47 and name HN))
3.10894 1.40894 0.89106
assign ((resid 7 and name HA))
((resid 48 and name HA))
2.61546 0.915465 1.38454
assign ((resid 48 and name HG1#)
OR (resid 3 and name HD+))
((resid 48 and name HA)
OR (resid 3 and name HA))
3.08684 1.38684 0.913156
assign ((resid 48 and name HG2+)
OR (resid 48 and name HD1+))
((resid 48 and name HA)
OR (resid 48 and name HA))
2.57677 0.876765 1.42323
assign ((resid 48 and name HA))
((resid 48 and name HN))
3.42491 1.72491 0.825088
assign ((resid 3 and name HA)
OR (resid 3 and name HA)
OR (resid 48 and name HA))
((resid 3 and name HN)
OR (resid 2 and name HN)
OR (resid 49 and name HN))
2.36962 0.669617 0.830383
assign ((resid 46 and name HB*)
OR (resid 6 and name HB#)
OR (resid 3 and name HB#))
((resid 48 and name HA)
OR (resid 48 and name HA)
OR (resid 3 and name HA))
2.87327 1.17327 1.12673
assign ((resid 53 and name HB*)
OR (resid 5 and name HB+)
OR (resid 3 and name HB*))
((resid 53 and name HA)
OR (resid 48 and name HA)
OR (resid 3 and name HA))
2.60163 0.90163 1.39837
assign ((resid 3 and name HG+)
OR (resid 33 and name HB#)
OR (resid 33 and name HG#))
((resid 3 and name HA)
OR (resid 53 and name HA)
OR (resid 53 and name HA))
2.85407 1.15407 1.14593
assign ((resid 22 and name HA))
((resid 26 and name HN))
4.30754 2.60754 1.19246
assign ((resid 22 and name HA))
((resid 25 and name HN))
3.71936 2.01936 1.78064
assign ((resid 22 and name HA))
((resid 11 and name HH))
3.29596 1.59596 0.954036
assign ((resid 22 and name HA))
((resid 23 and name HN))
3.58647 1.88647 1.91353
assign ((resid 25 and name HB2)
OR (resid 22 and name HB#))
((resid 22 and name HA)
OR (resid 22 and name HA))
2.46542 0.76542 0.73458
assign ((resid 48 and name HB))
((resid 48 and name HA))
2.92804 1.22804 1.07196
assign ((resid 53 and name HG#)
OR (resid 33 and name HD*)
OR (resid 26 and name HB1))
((resid 53 and name HA)
OR (resid 53 and name HA)
OR (resid 22 and name HA))
3.31006 1.61006 0.939941
assign ((resid 53 and name HA))
((resid 54 and name HN))
2.51642 0.816424 1.48358
assign ((resid 53 and name HA))
((resid 54 and name HD+))
3.71585 2.01585 1.78415
assign ((resid 53 and name HB#))
((resid 53 and name HA))
2.93814 1.23814 1.06186
assign ((resid 36 and name HA))
((resid 37 and name HN))
2.50854 0.80854 1.49146
assign ((resid 36 and name HA))
((resid 36 and name HN))
3.46614 1.76614 0.78386
assign ((resid 36 and name HB*))
((resid 36 and name HA))
2.99034 1.29034 1.00966
assign ((resid 36 and name HB#))
((resid 36 and name HA))
2.32796 0.627962 0.872038
assign ((resid 17 and name HA))
((resid 17 and name HN))
2.96664 1.26664 1.03336
assign ((resid 51 and name HA)
OR (resid 17 and name HA))
((resid 51 and name HD+)
OR (resid 18 and name HN))
2.74042 1.04042 1.25958
assign ((resid 41 and name HA))
((resid 41 and name HN))
2.91174 1.21174 1.08826
assign ((resid 41 and name HB*))
((resid 41 and name HA))
2.26869 0.568694 0.731306
assign ((resid 45 and name HD*))
((resid 45 and name HA))
3.0006 1.3006 0.9994
assign ((resid 45 and name HD#))
((resid 45 and name HA))
2.83827 1.13827 1.16173
assign ((resid 9 and name HA))
((resid 9 and name HN))
3.00483 1.30483 0.995169
assign ((resid 34 and name HB#)
OR (resid 45 and name HA))
((resid 35 and name HN)
OR (resid 44 and name HN))
3.00796 1.30796 0.992042
assign ((resid 45 and name HA))
((resid 45 and name HN))
3.07652 1.37652 0.923482
assign ((resid 11 and name HA)
OR (resid 9 and name HA))
((resid 10 and name HN)
OR (resid 10 and name HN))
2.39494 0.694942 0.805058
assign ((resid 34 and name HB#)
OR (resid 11 and name HA)
OR (resid 9 and name HA))
((resid 23 and name HD2#)
OR (resid 11 and name HN)
OR (resid 11 and name HN))
2.92393 1.22393 1.07607
assign ((resid 54 and name HA))
((resid 54 and name HD+))
2.82483 1.12483 1.17517
assign ((resid 34 and name HB*))
((resid 34 and name HB#))
2.68915 0.989151 1.31085
assign ((resid 50 and name HB#)
OR (resid 38 and name HB#)
OR (resid 54 and name HB#))
((resid 51 and name HA)
OR (resid 45 and name HA)
OR (resid 54 and name HA))
2.56176 0.861764 1.43824
assign ((resid 23 and name HB1)
OR (resid 11 and name HB*)
OR (resid 11 and name HB*)
OR (resid 8 and name HB*)
OR (resid 8 and name HB*))
((resid 34 and name HB#)
OR (resid 11 and name HA)
OR (resid 9 and name HA)
OR (resid 11 and name HA)
OR (resid 9 and name HA))
2.52852 0.828525 1.47148
assign ((resid 7 and name HG2*))
((resid 9 and name HA))
2.85625 1.15625 1.14375
assign ((resid 12 and name HD#)
OR (resid 52 and name HB1))
((resid 11 and name HA)
OR (resid 54 and name HA))
2.51591 0.81591 1.48409
assign ((resid 53 and name HB*)
OR (resid 53 and name HB*)
OR (resid 12 and name HB#)
OR (resid 12 and name HG*))
((resid 34 and name HB#)
OR (resid 54 and name HA)
OR (resid 11 and name HA)
OR (resid 11 and name HA))
3.09742 1.39742 0.902582
assign ((resid 33 and name HA)
OR (resid 34 and name HB#))
((resid 34 and name HN)
OR (resid 34 and name HN))
3.00851 1.30851 0.991494
assign ((resid 33 and name HG*)
OR (resid 33 and name HG*)
OR (resid 45 and name HB*)
OR (resid 45 and name HB*)
OR (resid 45 and name HG))
((resid 33 and name HA)
OR (resid 34 and name HB#)
OR (resid 14 and name HA)
OR (resid 45 and name HA)
OR (resid 45 and name HA))
2.17968 0.479677 0.820323
assign ((resid 33 and name HB#)
OR (resid 33 and name HB#)
OR (resid 33 and name HG#)
OR (resid 33 and name HG#))
((resid 33 and name HA)
OR (resid 34 and name HB#)
OR (resid 33 and name HA)
OR (resid 34 and name HB#))
2.34715 0.64715 0.85285
assign ((resid 45 and name HA))
((resid 46 and name HN))
2.4426 0.742598 0.757402
assign ((resid 54 and name HA))
((resid 54 and name HN))
2.89051 1.19051 1.10949
assign ((resid 13 and name HA)
OR (resid 14 and name HB*)
OR (resid 23 and name HA)
OR (resid 14 and name HB#))
((resid 14 and name HA)
OR (resid 14 and name HA)
OR (resid 34 and name HB#)
OR (resid 14 and name HA))
2.321 0.621002 0.878998
assign ((resid 13 and name HG*)
OR (resid 13 and name HG*)
OR (resid 13 and name HG*)
OR (resid 27 and name HG+)
OR (resid 27 and name HG+))
((resid 14 and name HA)
OR (resid 11 and name HA)
OR (resid 45 and name HA)
OR (resid 33 and name HA)
OR (resid 34 and name HB#))
3.09858 1.39858 0.901419
assign ((resid 11 and name HA)
OR (resid 54 and name HA))
((resid 8 and name HE+)
OR (resid 54 and name HE+))
2.76841 1.06841 1.23159
!
! manually added 26-8
! 12/15/97
!
assign ((resid 26 and name HA)
OR (resid 11 and name HA)
OR (resid 9 and name HA))
((resid 8 and name HD+)
OR (resid 8 and name HD+)
OR (resid 8 and name HD+))
2.94797 1.24797 1.05203
assign ((resid 26 and name HA))
((resid 30 and name HN))
3.25518 1.55518 0.994815
assign ((resid 19 and name HA))
((resid 20 and name HN))
2.41138 0.711384 0.788616
assign ((resid 19 and name HA))
((resid 19 and name HN))
2.9546 1.2546 1.0454
assign ((resid 19 and name HB+))
((resid 19 and name HA))
2.44231 0.742308 0.757692
assign ((resid 32 and name HA)
OR (resid 19 and name HA))
((resid 51 and name HD+)
OR (resid 18 and name HN))
2.90159 1.20159 1.09841
assign ((resid 32 and name HA))
((resid 51 and name HE+))
3.22778 1.52778 0.772216
assign ((resid 32 and name HB+)
OR (resid 32 and name HB+))
((resid 32 and name HA)
OR (resid 26 and name HA))
2.34421 0.644207 0.855793
assign ((resid 27 and name HA)
OR (resid 27 and name HA)
OR (resid 32 and name HA))
((resid 32 and name HN)
OR (resid 27 and name HN)
OR (resid 32 and name HN))
2.43043 0.730427 0.769573
assign ((resid 27 and name HG+)
OR (resid 27 and name HG+))
((resid 28 and name HA)
OR (resid 27 and name HA))
2.82615 1.12615 1.17385
assign ((resid 28 and name HA)
OR (resid 27 and name HA)
OR (resid 32 and name HA))
((resid 31 and name HN)
OR (resid 31 and name HN)
OR (resid 31 and name HN))
3.35047 1.65047 0.899531
assign ((resid 28 and name HA)
OR (resid 27 and name HA))
((resid 29 and name HN)
OR (resid 29 and name HN))
3.4028 1.7028 0.847196
assign ((resid 28 and name HA)
OR (resid 27 and name HA)
OR (resid 27 and name HA)
OR (resid 32 and name HA))
((resid 28 and name HN)
OR (resid 28 and name HN)
OR (resid 33 and name HN)
OR (resid 33 and name HN))
2.66704 0.967043 1.33296
assign ((resid 28 and name HB#)
OR (resid 28 and name HB#)
OR (resid 27 and name HD#)
OR (resid 27 and name HB1)
OR (resid 27 and name HB1))
((resid 28 and name HA)
OR (resid 27 and name HA)
OR (resid 27 and name HA)
OR (resid 28 and name HA)
OR (resid 27 and name HA))
2.26317 0.563167 0.736833
assign ((resid 28 and name HB*)
OR (resid 28 and name HB*))
((resid 28 and name HA)
OR (resid 27 and name HA))
2.38434 0.684338 0.815662
assign ((resid 28 and name HD#))
((resid 28 and name HA))
2.73442 1.03442 1.26558
assign ((resid 15 and name HG#))
((resid 15 and name HA))
2.85538 1.15538 1.14462
assign ((resid 15 and name HA)
OR (resid 15 and name HA))
((resid 15 and name HN)
OR (resid 16 and name HN))
3.03759 1.33759 0.962407
assign ((resid 15 and name HA))
((resid 17 and name HN))
3.7407 2.0407 1.7593
assign ((resid 15 and name HB#))
((resid 15 and name HA))
2.78648 1.08648 1.21352
assign ((resid 35 and name HA#))
((resid 50 and name HN))
3.74831 2.04831 1.75169
assign ((resid 35 and name HA#))
((resid 49 and name HA))
2.8887 1.1887 1.1113
assign ((resid 7 and name HA)
OR (resid 34 and name HB*))
((resid 48 and name HN)
OR (resid 35 and name HN))
2.75758 1.05758 1.24242
assign ((resid 7 and name HA))
((resid 7 and name HN))
3.22787 1.52787 0.772134
assign ((resid 7 and name HG1*))
((resid 7 and name HA))
2.8531 1.1531 1.1469
assign ((resid 7 and name HG2*))
((resid 7 and name HA))
2.95826 1.25826 1.04174
assign ((resid 7 and name HA)
OR (resid 7 and name HA))
((resid 8 and name HN)
OR (resid 47 and name HN))
2.64366 0.943658 1.35634
assign ((resid 7 and name HA))
((resid 49 and name HN))
3.30445 1.60445 0.945553
assign ((resid 48 and name HG1*))
((resid 7 and name HA))
3.27023 1.57023 0.979769
assign ((resid 48 and name HG2+))
((resid 7 and name HA))
2.92709 1.22709 1.07291
assign ((resid 48 and name HG2+)
OR (resid 48 and name HD1+))
((resid 7 and name HA)
OR (resid 7 and name HA))
3.01367 1.31367 0.986326
assign ((resid 24 and name HA))
((resid 25 and name HN))
3.66185 1.96185 1.83815
assign ((resid 27 and name HD*))
((resid 24 and name HA))
3.45564 1.75564 0.794363
assign ((resid 24 and name HA))
((resid 24 and name HD+))
2.15745 0.457452 0.842548
assign ((resid 24 and name HB#))
((resid 24 and name HA))
2.99987 1.29987 1.00013
assign ((resid 24 and name HB*))
((resid 24 and name HA))
2.6763 0.976296 1.3237
assign ((resid 28 and name HB#)
OR (resid 27 and name HD#)
OR (resid 27 and name HB1))
((resid 24 and name HA)
OR (resid 24 and name HA)
OR (resid 24 and name HA))
2.94694 1.24694 1.05306
assign ((resid 21 and name HB*))
((resid 21 and name HA))
2.94586 1.24586 1.05414
assign ((resid 21 and name HA))
((resid 24 and name HD+))
3.53015 1.83015 1.96985
assign ((resid 23 and name HA)
OR (resid 21 and name HA))
((resid 25 and name HN)
OR (resid 25 and name HN))
3.74924 2.04924 1.75076
assign ((resid 21 and name HA))
((resid 21 and name HN))
2.90124 1.20124 1.09876
assign ((resid 24 and name HB#)
OR (resid 24 and name HB#))
((resid 23 and name HA)
OR (resid 21 and name HA))
2.79955 1.09955 1.20045
assign ((resid 24 and name HB*)
OR (resid 24 and name HB*))
((resid 23 and name HA)
OR (resid 21 and name HA))
3.23164 1.53164 0.768364
assign ((resid 23 and name HB2))
((resid 23 and name HA))
2.46608 0.766076 0.733924
assign ((resid 23 and name HB1)
OR (resid 11 and name HB*))
((resid 23 and name HA)
OR (resid 13 and name HA))
2.84537 1.14537 2.93463
assign ((resid 23 and name HA))
((resid 26 and name HN))
3.81215 2.11215 1.68785
assign ((resid 23 and name HA))
((resid 35 and name HN))
2.71571 1.01571 1.28429
assign ((resid 26 and name HB2))
((resid 23 and name HA))
3.00389 1.30389 0.996107
assign ((resid 13 and name HA)
OR (resid 14 and name HB*)
OR (resid 14 and name HB#))
((resid 13 and name HN)
OR (resid 13 and name HN)
OR (resid 13 and name HN))
2.91721 1.21721 1.08279
assign ((resid 13 and name HA)
OR (resid 14 and name HB*)
OR (resid 14 and name HB#))
((resid 15 and name HN)
OR (resid 15 and name HN)
OR (resid 15 and name HN))
2.95911 1.25911 1.04089
assign ((resid 13 and name HB)
OR (resid 13 and name HB)
OR (resid 13 and name HB))
((resid 13 and name HA)
OR (resid 14 and name HB*)
OR (resid 14 and name HB#))
2.70349 1.00349 1.29651
assign ((resid 13 and name HG*)
OR (resid 13 and name HG*)
OR (resid 13 and name HG*))
((resid 13 and name HA)
OR (resid 14 and name HB*)
OR (resid 14 and name HB#))
2.5542 0.854203 1.4458
assign ((resid 45 and name HD*))
((resid 13 and name HA))
4.17782 2.47782 1.32218
assign ((resid 37 and name HB2))
((resid 37 and name HN))
2.9054 1.2054 1.0946
assign ((resid 37 and name HB1)
OR (resid 22 and name HB*))
((resid 37 and name HB2)
OR (resid 37 and name HB2))
2.31063 0.610629 0.889371
assign ((resid 43 and name HA))
((resid 44 and name HN))
3.11298 1.41298 0.887025
assign ((resid 43 and name HA))
((resid 39 and name HD+))
2.97504 1.27504 1.02496
assign ((resid 39 and name HB+))
((resid 43 and name HA))
2.66569 0.965693 1.33431
assign ((resid 43 and name HB+)
OR (resid 42 and name HB#))
((resid 43 and name HA)
OR (resid 43 and name HA))
2.58517 0.885174 1.41483
assign ((resid 43 and name HA))
((resid 42 and name HN))
3.70546 2.00546 1.79454
assign ((resid 52 and name HB1))
((resid 53 and name HN))
3.20285 1.50285 2.57715
assign ((resid 52 and name HB1))
((resid 52 and name HN))
3.21785 1.51785 2.56215
assign ((resid 52 and name HB2)
OR (resid 50 and name HB#))
((resid 52 and name HB1)
OR (resid 52 and name HB1))
2.23946 0.539457 0.760543
assign ((resid 4 and name HB1))
((resid 52 and name HB1))
4.06799 2.36799 1.43201
assign ((resid 12 and name HD*))
((resid 12 and name HD#))
2.29702 0.597022 0.702978
assign ((resid 31 and name HB*))
((resid 31 and name HN))
3.4387 1.7387 0.811302
assign ((resid 51 and name HB1))
((resid 51 and name HD+))
2.62826 0.928259 3.15174
assign ((resid 51 and name HB1))
((resid 51 and name HA))
2.88575 1.18575 2.89425
assign ((resid 51 and name HB2))
((resid 51 and name HB1))
2.23333 0.533327 0.766673
assign ((resid 40 and name HB1))
((resid 40 and name HB2))
2.35476 0.654764 0.845236
assign ((resid 40 and name HB2))
((resid 41 and name HN))
2.68899 0.988992 3.09101
assign ((resid 4 and name HB1))
((resid 4 and name HN))
3.13611 1.43611 2.64389
assign ((resid 16 and name HB2)
OR (resid 16 and name HB2))
((resid 15 and name HN)
OR (resid 16 and name HN))
2.71172 1.01172 1.28828
assign ((resid 16 and name HB2))
((resid 17 and name HN))
3.54111 1.84111 1.95889
assign ((resid 45 and name HD#))
((resid 16 and name HB2))
3.57667 1.87667 3.70333
assign ((resid 45 and name HD*))
((resid 16 and name HB2))
3.22178 1.52178 2.55822
assign ((resid 24 and name HB#))
((resid 24 and name HN))
2.90857 1.20857 1.09143
assign ((resid 24 and name HB#))
((resid 24 and name HD+))
2.86753 1.16753 1.13247
assign ((resid 24 and name HB#))
((resid 25 and name HN))
2.86839 1.16839 1.13161
assign ((resid 25 and name HB1)
OR (resid 16 and name HB2))
((resid 11 and name HE#)
OR (resid 11 and name HE#))
3.55184 1.85184 3.72816
assign ((resid 25 and name HB1)
OR (resid 24 and name HB#)
OR (resid 16 and name HB2))
((resid 11 and name HH)
OR (resid 11 and name HH)
OR (resid 11 and name HH))
3.38222 1.68222 2.64778
assign ((resid 25 and name HB1)
OR (resid 24 and name HB#))
((resid 26 and name HN)
OR (resid 26 and name HN))
3.66761 1.96761 3.61239
assign ((resid 25 and name HB1)
OR (resid 24 and name HB#))
((resid 8 and name HE+)
OR (resid 24 and name HE+))
2.67974 0.979741 3.10026
!
! manually added 24-11
! 12/14/97
!
assign ((resid 24 and name HB#)
OR (resid 25 and name HB1))
((resid 11 and name HE*)
OR (resid 11 and name HE*))
3.46053 1.76053 0.789472
assign ((resid 54 and name HB#))
((resid 54 and name HN))
3.13933 1.43933 0.860674
assign ((resid 50 and name HB#)
OR (resid 38 and name HB#))
((resid 50 and name HN)
OR (resid 39 and name HN))
2.75391 1.05391 1.24609
assign ((resid 24 and name HB*)
OR (resid 38 and name HB#))
((resid 24 and name HD+)
OR (resid 38 and name HD+))
2.49459 0.794589 0.705411
assign ((resid 38 and name HB#))
((resid 38 and name HD+))
2.66365 0.963646 1.33635
assign ((resid 24 and name HB*))
((resid 24 and name HN))
2.81176 1.11176 1.18824
assign ((resid 50 and name HB#))
((resid 50 and name HA))
2.99525 1.29525 1.00475
assign ((resid 52 and name HB2)
OR (resid 50 and name HB#))
((resid 52 and name HN)
OR (resid 52 and name HN))
2.86451 1.16451 1.13549
assign ((resid 52 and name HB2)
OR (resid 50 and name HB#))
((resid 53 and name HN)
OR (resid 53 and name HN))
3.03995 1.33995 0.960053
assign ((resid 10 and name HB*)
OR (resid 8 and name HB#))
((resid 10 and name HN)
OR (resid 10 and name HN))
3.27193 1.57193 0.978067
assign ((resid 8 and name HB#)
OR (resid 8 and name HB#))
((resid 8 and name HN)
OR (resid 47 and name HN))
2.93515 1.23515 1.06485
assign ((resid 10 and name HB*))
((resid 10 and name HD2*))
3.63063 1.93063 1.86937
assign ((resid 10 and name HB*)
OR (resid 8 and name HB#))
((resid 8 and name HD+)
OR (resid 8 and name HD+))
2.72526 1.02526 1.27474
assign ((resid 23 and name HB2))
((resid 23 and name HN))
2.68522 0.985215 1.31478
assign ((resid 4 and name HB2))
((resid 4 and name HN))
2.82809 1.12809 1.17191
assign ((resid 10 and name HB#))
((resid 10 and name HA))
2.64627 0.946269 1.35373
assign ((resid 10 and name HB#))
((resid 10 and name HD2*))
2.57339 0.873391 1.42661
assign ((resid 29 and name HB2))
((resid 29 and name HN))
2.97082 1.27082 2.80918
assign ((resid 29 and name HB2)
OR (resid 10 and name HB#))
((resid 8 and name HE+)
OR (resid 8 and name HE+))
2.65774 0.957737 3.12226
assign ((resid 43 and name HD+))
((resid 43 and name HA))
2.64229 0.942288 1.35771
assign ((resid 45 and name HD*))
((resid 16 and name HB1))
3.13385 1.43385 0.86615
assign ((resid 16 and name HB1)
OR (resid 16 and name HB1))
((resid 15 and name HN)
OR (resid 16 and name HN))
3.03451 1.33451 2.74549
assign ((resid 45 and name HD#))
((resid 16 and name HB1))
3.40815 1.70815 0.841852
assign ((resid 44 and name HB2))
((resid 44 and name HN))
2.75837 1.05837 1.24163
assign ((resid 44 and name HB2))
((resid 45 and name HN))
3.31064 1.61064 2.71936
assign ((resid 44 and name HB2))
((resid 44 and name HD2*))
2.74999 1.04999 1.25001
assign ((resid 44 and name HB2))
((resid 44 and name HD2#))
3.18667 1.48667 0.813327
assign ((resid 51 and name HB2))
((resid 51 and name HN))
3.08792 1.38792 0.91208
assign ((resid 51 and name HB2))
((resid 51 and name HD+))
2.62527 0.925269 1.37473
assign ((resid 26 and name HB2))
((resid 26 and name HN))
2.80055 1.10055 1.19945
assign ((resid 26 and name HB2))
((resid 27 and name HN))
3.17409 1.47409 2.60591
assign ((resid 32 and name HB+)
OR (resid 32 and name HB+))
((resid 26 and name HB2)
OR (resid 51 and name HB2))
2.97109 1.27109 1.02891
assign ((resid 25 and name HB2)
OR (resid 11 and name HB#))
((resid 8 and name HD+)
OR (resid 8 and name HD+))
2.69824 0.998238 1.30176
assign ((resid 39 and name HB+)
OR (resid 26 and name HB2))
((resid 39 and name HN)
OR (resid 50 and name HN))
2.60068 0.900676 1.39932
assign ((resid 25 and name HB2)
OR (resid 22 and name HB#))
((resid 22 and name HN)
OR (resid 22 and name HN))
2.79934 1.09934 1.20066
assign ((resid 25 and name HB2)
OR (resid 11 and name HB#)
OR (resid 22 and name HB#))
((resid 11 and name HH)
OR (resid 11 and name HH)
OR (resid 11 and name HH))
3.10613 1.40613 0.893875
assign ((resid 11 and name HB#))
((resid 11 and name HN))
2.85328 1.15328 1.14672
assign ((resid 40 and name HB1)
OR (resid 29 and name HB1)
OR (resid 25 and name HB2))
((resid 41 and name HN)
OR (resid 29 and name HN)
OR (resid 29 and name HN))
2.55856 0.858557 1.44144
assign ((resid 20 and name HB*))
((resid 20 and name HN))
3.33792 1.63792 0.91208
assign ((resid 20 and name HB*))
((resid 20 and name HD2#))
3.02872 1.32872 0.971277
assign ((resid 2 and name HB#))
((resid 2 and name HN))
2.93511 1.23511 1.06489
assign ((resid 11 and name HB*)
OR (resid 11 and name HB*)
OR (resid 8 and name HB*)
OR (resid 8 and name HB*))
((resid 8 and name HN)
OR (resid 47 and name HN)
OR (resid 8 and name HN)
OR (resid 47 and name HN))
2.7873 1.0873 1.2127
assign ((resid 11 and name HB*)
OR (resid 8 and name HB*))
((resid 8 and name HD+)
OR (resid 8 and name HD+))
2.43147 0.73147 0.76853
assign ((resid 11 and name HB*))
((resid 12 and name HD#))
3.47825 1.77825 0.771754
assign ((resid 23 and name HB1)
OR (resid 11 and name HB*)
OR (resid 8 and name HB*))
((resid 23 and name HD2#)
OR (resid 11 and name HN)
OR (resid 11 and name HN))
2.55002 0.850025 1.44998
assign ((resid 23 and name HB1)
OR (resid 11 and name HB*)
OR (resid 8 and name HB*))
((resid 23 and name HD2#)
OR (resid 11 and name HN)
OR (resid 11 and name HN))
2.83425 1.13425 1.16575
assign ((resid 23 and name HB1))
((resid 24 and name HN))
2.95906 1.25906 1.04094
assign ((resid 23 and name HB1))
((resid 23 and name HN))
2.76933 1.06933 3.01067
assign ((resid 54 and name HB*)
OR (resid 15 and name HE#)
OR (resid 15 and name HE#))
((resid 54 and name HN)
OR (resid 15 and name HN)
OR (resid 16 and name HN))
2.90318 1.20318 1.09682
assign ((resid 54 and name HB*))
((resid 54 and name HD+))
2.68302 0.983016 1.31698
assign ((resid 38 and name HB*))
((resid 38 and name HN))
3.0454 1.3454 0.954601
assign ((resid 38 and name HB*))
((resid 39 and name HN))
3.05813 1.35813 0.941871
assign ((resid 38 and name HB*))
((resid 38 and name HD+))
2.81522 1.11522 1.18478
assign ((resid 49 and name HB#))
((resid 51 and name HE+))
3.07044 1.37044 0.929564
assign ((resid 49 and name HB#))
((resid 49 and name HA))
3.10819 1.40819 0.891812
assign ((resid 44 and name HB1))
((resid 44 and name HN))
3.04818 1.34818 2.73182
assign ((resid 44 and name HB1))
((resid 45 and name HN))
3.16825 1.46825 0.831749
assign ((resid 44 and name HB1)
OR (resid 49 and name HB#))
((resid 44 and name HD2*)
OR (resid 33 and name HN))
3.20463 1.50463 2.57537
assign ((resid 44 and name HB1))
((resid 44 and name HD2#))
3.91481 2.21481 3.36519
assign ((resid 32 and name HB+))
((resid 49 and name HB#))
2.96438 1.26438 1.03562
assign ((resid 21 and name HG*)
OR (resid 49 and name HB#))
((resid 21 and name HE2*)
OR (resid 34 and name HN))
2.87483 1.17483 1.12517
assign ((resid 21 and name HG*))
((resid 11 and name HH))
3.12713 1.42713 0.872869
assign ((resid 2 and name HB*)
OR (resid 2 and name HB*)
OR (resid 49 and name HB#))
((resid 3 and name HN)
OR (resid 2 and name HN)
OR (resid 49 and name HN))
2.61638 0.916383 1.38362
assign ((resid 47 and name HB1)
OR (resid 47 and name HB1))
((resid 8 and name HN)
OR (resid 47 and name HN))
2.97809 1.27809 2.80191
assign ((resid 1 and name HB#)
OR (resid 1 and name HB#)
OR (resid 37 and name HB1)
OR (resid 22 and name HB*)
OR (resid 47 and name HB1))
((resid 3 and name HN)
OR (resid 2 and name HN)
OR (resid 46 and name HN)
OR (resid 22 and name HN)
OR (resid 49 and name HN))
2.59286 0.892861 1.40714
assign ((resid 22 and name HB*))
((resid 23 and name HN))
3.14685 1.44685 0.853154
assign ((resid 37 and name HB1)
OR (resid 22 and name HB*)
OR (resid 47 and name HB1))
((resid 37 and name HA)
OR (resid 37 and name HA)
OR (resid 37 and name HA))
2.74405 1.04405 1.25595
assign ((resid 33 and name HD#))
((resid 33 and name HE))
3.4656 1.7656 0.784397
assign ((resid 37 and name HB1))
((resid 38 and name HN))
3.21897 1.51897 0.781026
assign ((resid 37 and name HB1)
OR (resid 22 and name HB*))
((resid 37 and name HN)
OR (resid 37 and name HN))
3.0844 1.3844 2.6956
assign ((resid 45 and name HD*))
((resid 37 and name HB1))
3.4592 1.7592 0.790799
assign ((resid 45 and name HD#))
((resid 37 and name HB1))
3.11171 1.41171 0.888289
assign ((resid 21 and name HB*))
((resid 21 and name HN))
2.86917 1.16917 1.13083
assign ((resid 17 and name HG#))
((resid 17 and name HN))
2.93482 1.23482 1.06518
assign ((resid 17 and name HG#)
OR (resid 21 and name HB*))
((resid 17 and name HN)
OR (resid 17 and name HN))
3.16668 1.46668 0.833322
assign ((resid 9 and name HG+))
((resid 10 and name HN))
3.5659 1.8659 1.9341
assign ((resid 9 and name HG+))
((resid 9 and name HN))
2.94664 1.24664 1.05336
assign ((resid 30 and name HB2))
((resid 30 and name HN))
3.13665 1.43665 2.64335
assign ((resid 30 and name HB2))
((resid 30 and name HA))
3.19276 1.49276 2.58724
assign ((resid 41 and name HB#))
((resid 41 and name HN))
3.23727 1.53727 0.762734
assign ((resid 46 and name HB#))
((resid 46 and name HE2#))
2.90314 1.20314 1.09686
assign ((resid 46 and name HB#))
((resid 46 and name HE2*))
3.16468 1.46468 0.835317
!
! manually added 7-41
! 12/11/97
!
assign ((resid 7 and name HG1*)
OR (resid 7 and name HG1*))
((resid 41 and name HB#)
OR (resid 46 and name HB#))
3.65304 1.95304 1.84696
assign ((resid 48 and name HG2+)
OR (resid 48 and name HG2+))
((resid 50 and name HB*)
OR (resid 46 and name HB#))
3.23469 1.53469 0.765309
assign ((resid 50 and name HB*)
OR (resid 46 and name HB#))
((resid 49 and name HN)
OR (resid 46 and name HN))
3.28136 1.58136 0.968639
assign ((resid 50 and name HB*))
((resid 50 and name HA))
2.86824 1.16824 1.13176
assign ((resid 50 and name HB*))
((resid 50 and name HN))
3.09328 1.39328 0.906721
assign ((resid 33 and name HD*))
((resid 33 and name HE))
3.20154 1.50154 0.798465
assign ((resid 26 and name HB1))
((resid 26 and name HN))
3.13114 1.43114 2.64886
assign ((resid 26 and name HB1)
OR (resid 26 and name HB1))
((resid 32 and name HN)
OR (resid 27 and name HN))
2.9187 1.2187 1.0813
assign ((resid 21 and name HG#)
OR (resid 17 and name HB1))
((resid 17 and name HN)
OR (resid 17 and name HN))
3.05623 1.35623 2.72377
assign ((resid 21 and name HG#))
((resid 11 and name HH))
3.62124 1.92124 1.87876
assign ((resid 21 and name HG#))
((resid 21 and name HE2*))
3.09938 1.39938 0.900621
assign ((resid 13 and name HG*))
((resid 13 and name HB))
2.3199 0.619901 0.880099
assign ((resid 48 and name HB))
((resid 38 and name HE+))
3.22429 1.52429 0.775712
assign ((resid 48 and name HB))
((resid 48 and name HN))
2.96691 1.26691 1.03309
assign ((resid 48 and name HB))
((resid 38 and name HD+))
2.95106 1.25106 1.04894
assign ((resid 48 and name HG2+)
OR (resid 48 and name HD1+))
((resid 48 and name HB)
OR (resid 48 and name HB))
2.37729 0.677291 0.822709
assign ((resid 30 and name HE+))
((resid 8 and name HD+))
3.43591 1.73591 0.814091
assign ((resid 41 and name HB*))
((resid 41 and name HN))
2.61762 0.917624 1.38238
assign ((resid 9 and name HB#))
((resid 9 and name HN))
3.0325 1.3325 0.967498
assign ((resid 43 and name HB+)
OR (resid 42 and name HB#))
((resid 44 and name HD2#)
OR (resid 44 and name HD2#))
3.58409 1.88409 1.91591
assign ((resid 46 and name HG+)
OR (resid 9 and name HB#))
((resid 46 and name HE2#)
OR (resid 11 and name HN))
3.93928 2.23928 1.56072
assign ((resid 43 and name HB+)
OR (resid 12 and name HB*)
OR (resid 42 and name HB#))
((resid 42 and name HN)
OR (resid 13 and name HN)
OR (resid 42 and name HN))
2.7766 1.0766 1.2234
assign ((resid 46 and name HG+)
OR (resid 46 and name HG+))
((resid 8 and name HN)
OR (resid 47 and name HN))
2.9539 1.2539 1.0461
assign ((resid 21 and name HB#))
((resid 21 and name HN))
2.76227 1.06227 1.23773
assign ((resid 7 and name HB))
((resid 7 and name HN))
2.61135 0.911351 1.38865
assign ((resid 7 and name HG1*))
((resid 7 and name HB))
2.49331 0.793314 0.706686
assign ((resid 36 and name HB#))
((resid 37 and name HN))
2.6981 0.998099 1.3019
!
! added 7-38 manually
! 10/9/97
!
assign ((resid 36 and name HB#)
OR (resid 7 and name HB#)
OR (resid 21 and name HB#))
((resid 38 and name HE+)
OR (resid 38 and name HE+)
OR (resid 18 and name HN))
2.93256 1.23256 1.06744
assign ((resid 36 and name HB#)
OR (resid 21 and name HB#))
((resid 38 and name HD+)
OR (resid 24 and name HD+))
3.26093 1.56093 0.989066
!
! added manually 7-38
! 10/9/97
!
assign ((resid 7 and name HB#)
OR (resid 36 and name HB#)
OR (resid 21 and name HB#))
((resid 38 and name HZ)
OR (resid 38 and name HZ)
OR (resid 24 and name HD+))
3.1019 1.4019 0.898095
assign ((resid 53 and name HB#)
OR (resid 17 and name HB2))
((resid 54 and name HN)
OR (resid 16 and name HN))
3.09913 1.39913 0.900867
assign ((resid 17 and name HB2))
((resid 17 and name HN))
2.79206 1.09206 1.20794
assign ((resid 9 and name HB*))
((resid 9 and name HN))
2.82663 1.12663 1.17337
assign ((resid 9 and name HB*))
((resid 10 and name HN))
3.52589 1.82589 1.97411
assign ((resid 53 and name HB#))
((resid 53 and name HN))
3.36194 1.66194 0.888057
assign ((resid 18 and name HB2))
((resid 19 and name HN))
3.77646 2.07646 3.50354
assign ((resid 18 and name HB2))
((resid 18 and name HN))
3.19648 1.49648 2.58352
assign ((resid 15 and name HB#))
((resid 11 and name HH))
3.93665 2.23665 1.56335
assign ((resid 15 and name HB#)
OR (resid 15 and name HB#))
((resid 15 and name HN)
OR (resid 16 and name HN))
3.23295 1.53295 0.767046
assign ((resid 6 and name HB#))
((resid 51 and name HE+))
2.98729 1.28729 1.01271
assign ((resid 6 and name HB#)
OR (resid 3 and name HB#))
((resid 5 and name HN)
OR (resid 5 and name HN))
4.18481 2.48481 1.31519
assign ((resid 6 and name HB#))
((resid 7 and name HN))
3.572 1.872 1.928
assign ((resid 46 and name HB*)
OR (resid 6 and name HB#)
OR (resid 3 and name HB#)
OR (resid 3 and name HB#)
OR (resid 15 and name HB#))
((resid 46 and name HN)
OR (resid 49 and name HN)
OR (resid 3 and name HN)
OR (resid 2 and name HN)
OR (resid 14 and name HN))
2.83715 1.13715 1.16285
assign ((resid 46 and name HB*)
OR (resid 46 and name HB*))
((resid 8 and name HN)
OR (resid 47 and name HN))
3.54866 1.84866 1.95134
assign ((resid 15 and name HB*)
OR (resid 15 and name HB*))
((resid 15 and name HN)
OR (resid 16 and name HN))
2.89483 1.19483 1.10517
assign ((resid 36 and name HB*))
((resid 37 and name HN))
3.54174 1.84174 1.95826
assign ((resid 6 and name HB*)
OR (resid 36 and name HB*))
((resid 51 and name HD+)
OR (resid 38 and name HE+))
2.88356 1.18356 1.11644
assign ((resid 42 and name HB*)
OR (resid 36 and name HB*))
((resid 44 and name HD2*)
OR (resid 36 and name HN))
3.16114 1.46114 0.838856
assign ((resid 6 and name HB*))
((resid 6 and name HN))
3.20254 1.50254 0.797462
assign ((resid 6 and name HB*))
((resid 51 and name HE+))
2.74914 1.04914 1.25086
assign ((resid 42 and name HB*))
((resid 42 and name HN))
2.85091 1.15091 1.14909
assign ((resid 42 and name HB*))
((resid 44 and name HD2#))
3.59438 1.89438 1.90562
assign ((resid 5 and name HB+)
OR (resid 3 and name HB*)
OR (resid 3 and name HB*))
((resid 49 and name HN)
OR (resid 3 and name HN)
OR (resid 2 and name HN))
2.80734 1.10734 1.19266
assign ((resid 5 and name HB+)
OR (resid 3 and name HB*))
((resid 5 and name HN)
OR (resid 5 and name HN))
2.90901 1.20901 1.09099
assign ((resid 53 and name HB*))
((resid 53 and name HN))
3.0466 1.3466 0.953405
!
! manually added 12-16 restraints
! 12/11/97
! manually added 53-54 restraint
! 12/15/97
!
assign ((resid 53 and name HB*)
OR (resid 12 and name HB#)
OR (resid 12 and name HG*)
OR (resid 12 and name HB#)
OR (resid 12 and name HG*))
((resid 54 and name HN)
OR (resid 16 and name HN)
OR (resid 16 and name HN)
OR (resid 15 and name HN)
OR (resid 15 and name HN))
3.08506 1.38506 0.914944
assign ((resid 5 and name HB+))
((resid 5 and name HA))
2.94474 1.24474 1.05526
assign ((resid 27 and name HB1))
((resid 27 and name HN))
2.66284 0.962839 1.33716
assign ((resid 18 and name HG))
((resid 18 and name HN))
2.96677 1.26677 1.03323
assign ((resid 47 and name HB2)
OR (resid 47 and name HB2))
((resid 8 and name HN)
OR (resid 47 and name HN))
2.80091 1.10091 1.19909
assign ((resid 28 and name HB#)
OR (resid 42 and name HD*)
OR (resid 27 and name HB1)
OR (resid 42 and name HD#))
((resid 28 and name HN)
OR (resid 44 and name HD2*)
OR (resid 28 and name HN)
OR (resid 44 and name HD2*))
2.55579 0.855792 1.44421
assign ((resid 28 and name HB#))
((resid 29 and name HN))
2.8714 1.1714 1.1286
assign ((resid 48 and name HG1#))
((resid 48 and name HN))
3.20285 1.50285 0.797153
assign ((resid 48 and name HG1#))
((resid 38 and name HD+))
3.11718 1.41718 0.882825
assign ((resid 28 and name HG))
((resid 28 and name HN))
3.90081 2.20081 1.59919
assign ((resid 28 and name HG))
((resid 28 and name HA))
3.29672 1.59672 0.95328
assign ((resid 18 and name HB1))
((resid 18 and name HN))
3.11348 1.41348 2.66652
assign ((resid 18 and name HB1))
((resid 19 and name HN))
3.47032 1.77032 0.779677
assign ((resid 43 and name HG#))
((resid 43 and name HA))
3.4504 1.7504 0.799598
assign ((resid 45 and name HB#)
OR (resid 43 and name HG#)
OR (resid 27 and name HD*))
((resid 39 and name HD+)
OR (resid 39 and name HD+)
OR (resid 23 and name HD2*))
3.35057 1.65057 0.899425
assign ((resid 45 and name HB#))
((resid 45 and name HN))
2.88497 1.18497 1.11503
assign ((resid 45 and name HD*))
((resid 45 and name HB#))
2.81157 1.11157 1.18843
assign ((resid 45 and name HD#))
((resid 45 and name HB#))
3.0995 1.3995 0.900498
assign ((resid 5 and name HD#))
((resid 5 and name HA))
2.55227 0.852273 1.44773
assign ((resid 5 and name HD#))
((resid 5 and name HN))
2.94188 1.24188 1.05812
assign ((resid 28 and name HB*))
((resid 24 and name HE+))
2.98545 1.28545 1.01455
assign ((resid 43 and name HG*))
((resid 43 and name HA))
2.93364 1.23364 1.06636
assign ((resid 28 and name HB*)
OR (resid 42 and name HG#)
OR (resid 33 and name HG#))
((resid 28 and name HN)
OR (resid 44 and name HD2*)
OR (resid 33 and name HN))
2.42572 0.725722 0.774278
assign ((resid 32 and name HB+))
((resid 33 and name HB#))
3.19215 1.49215 0.807848
assign ((resid 33 and name HB#)
OR (resid 28 and name HB*)
OR (resid 33 and name HG#))
((resid 33 and name HE)
OR (resid 31 and name HN)
OR (resid 33 and name HE))
3.07856 1.37856 0.921436
assign ((resid 27 and name HB2)
OR (resid 27 and name HB2)
OR (resid 28 and name HB*))
((resid 32 and name HN)
OR (resid 27 and name HN)
OR (resid 27 and name HN))
2.89827 1.19827 2.88173
assign ((resid 19 and name HB+))
((resid 20 and name HN))
3.00696 1.30696 0.993037
assign ((resid 19 and name HB+))
((resid 19 and name HN))
2.5671 0.867096 1.4329
assign ((resid 19 and name HB+))
((resid 18 and name HA))
3.58104 1.88104 1.91896
assign ((resid 19 and name HB+))
((resid 20 and name HD2*))
3.65792 1.95792 1.84208
assign ((resid 42 and name HG*))
((resid 42 and name HN))
3.33617 1.63617 0.913832
assign ((resid 6 and name HG+))
((resid 51 and name HE+))
3.39519 1.69519 0.854812
assign ((resid 5 and name HG*))
((resid 5 and name HA))
2.7861 1.0861 1.2139
assign ((resid 45 and name HB*)
OR (resid 45 and name HG))
((resid 39 and name HE+)
OR (resid 39 and name HE+))
2.98701 1.28701 1.01299
assign ((resid 45 and name HB*)
OR (resid 45 and name HG))
((resid 45 and name HN)
OR (resid 45 and name HN))
2.62606 0.926058 1.37394
assign ((resid 33 and name HG*))
((resid 33 and name HE))
3.04275 1.34275 0.957255
assign ((resid 45 and name HD#)
OR (resid 45 and name HD#))
((resid 45 and name HB*)
OR (resid 45 and name HG))
2.45337 0.753375 0.746625
assign ((resid 33 and name HG*))
((resid 33 and name HN))
3.07003 1.37003 0.929966
assign ((resid 45 and name HD*)
OR (resid 45 and name HD*))
((resid 45 and name HB*)
OR (resid 45 and name HG))
2.4545 0.754501 0.745499
assign ((resid 30 and name HG*)
OR (resid 30 and name HD*))
((resid 8 and name HD+)
OR (resid 8 and name HD+))
3.26076 1.56076 0.989241
assign ((resid 30 and name HG*)
OR (resid 30 and name HD*))
((resid 30 and name HN)
OR (resid 30 and name HN))
3.16433 1.46433 0.835672
assign ((resid 15 and name HG#)
OR (resid 15 and name HG#))
((resid 15 and name HN)
OR (resid 16 and name HN))
3.29966 1.59966 0.950338
assign ((resid 48 and name HG1*))
((resid 38 and name HD+))
3.52893 1.82893 1.97107
assign ((resid 27 and name HG+)
OR (resid 27 and name HG+))
((resid 32 and name HN)
OR (resid 27 and name HN))
3.23718 1.53718 0.762817
assign ((resid 13 and name HG*))
((resid 47 and name HN))
3.7423 2.0423 1.7577
assign ((resid 45 and name HD#))
((resid 13 and name HG*))
3.56672 1.86672 1.93328
assign ((resid 45 and name HD*)
OR (resid 45 and name HD*))
((resid 13 and name HG#)
OR (resid 13 and name HG*))
3.14773 1.44773 0.852265
assign ((resid 13 and name HG#)
OR (resid 13 and name HG#)
OR (resid 13 and name HG*)
OR (resid 13 and name HG*))
((resid 46 and name HN)
OR (resid 14 and name HN)
OR (resid 46 and name HN)
OR (resid 14 and name HN))
2.98009 1.28009 1.01991
assign ((resid 13 and name HG*))
((resid 13 and name HN))
2.5546 0.854599 1.4454
assign ((resid 13 and name HG#)
OR (resid 13 and name HG*))
((resid 15 and name HN)
OR (resid 15 and name HN))
3.87764 2.17764 1.62236
assign ((resid 13 and name HG#)
OR (resid 13 and name HG*))
((resid 45 and name HN)
OR (resid 45 and name HN))
3.80307 2.10307 1.69693
assign ((resid 7 and name HG1*))
((resid 8 and name HN))
3.45406 1.75406 0.79594
assign ((resid 7 and name HG1*))
((resid 46 and name HE2#))
4.02933 2.32933 1.47067
assign ((resid 7 and name HG1*))
((resid 46 and name HE2*))
3.62069 1.92069 1.87931
assign ((resid 7 and name HG2*))
((resid 48 and name HA))
3.63793 1.93793 1.86207
assign ((resid 7 and name HG2*))
((resid 8 and name HN))
3.0441 1.3441 0.955903
assign ((resid 7 and name HG2*))
((resid 7 and name HN))
3.38723 1.68723 0.862769
assign ((resid 18 and name HD#))
((resid 19 and name HN))
3.36379 1.66379 0.886209
assign ((resid 18 and name HD#))
((resid 19 and name HN))
3.36379 1.66379 0.886209
assign ((resid 48 and name HG2+)
OR (resid 48 and name HD1+))
((resid 48 and name HN)
OR (resid 48 and name HN))
3.47701 1.77701 0.772991
assign ((resid 48 and name HG2+)
OR (resid 48 and name HG2+)
OR (resid 48 and name HD1+)
OR (resid 48 and name HD1+))
((resid 46 and name HN)
OR (resid 49 and name HN)
OR (resid 46 and name HN)
OR (resid 49 and name HN))
2.95831 1.25831 1.04169
assign ((resid 48 and name HG2+)
OR (resid 48 and name HD1+))
((resid 38 and name HE+)
OR (resid 38 and name HE+))
3.28986 1.58986 0.960137
assign ((resid 48 and name HG2+))
((resid 5 and name HA))
3.14952 1.44952 0.850482
assign ((resid 48 and name HG2+)
OR (resid 48 and name HD1+))
((resid 6 and name HN)
OR (resid 6 and name HN))
3.03414 1.33414 0.96586
assign ((resid 48 and name HG2+)
OR (resid 48 and name HD1+))
((resid 38 and name HD+)
OR (resid 38 and name HD+))
2.90345 1.20345 1.09655
assign ((resid 32 and name HB+))
((resid 26 and name HN))
4.19087 2.49087 1.30913
assign ((resid 32 and name HB+))
((resid 33 and name HN))
2.80022 1.10022 1.19978
assign ((resid 32 and name HB+)
OR (resid 32 and name HB+))
((resid 32 and name HN)
OR (resid 27 and name HN))
2.71114 1.01114 1.28886
assign ((resid 32 and name HB+))
((resid 51 and name HD+))
3.39449 1.69449 0.855509
assign ((resid 32 and name HB+))
((resid 31 and name HN))
3.94457 2.24457 1.55543
assign ((resid 45 and name HD*))
((resid 45 and name HN))
3.6917 1.9917 1.8083
assign ((resid 45 and name HD*))
((resid 39 and name HD+))
3.65792 1.95792 1.84208
assign ((resid 45 and name HD*))
((resid 39 and name HE+))
3.39507 1.69507 0.854929
assign ((resid 45 and name HD*)
OR (resid 45 and name HD*))
((resid 37 and name HN)
OR (resid 39 and name HN))
4.2534 2.5534 1.2466
assign ((resid 45 and name HD#))
((resid 38 and name HN))
3.67222 1.97222 1.82778
assign ((resid 45 and name HD#)
OR (resid 45 and name HD#))
((resid 37 and name HN)
OR (resid 39 and name HN))
3.9237 2.2237 1.5763
assign ((resid 45 and name HD#))
((resid 45 and name HN))
3.68156 1.98156 1.81844
assign ((resid 45 and name HD#)
OR (resid 45 and name HD#))
((resid 46 and name HN)
OR (resid 14 and name HN))
3.27554 1.57554 0.974463
assign ((resid 45 and name HD#))
((resid 39 and name HD+))
3.59127 1.89127 1.90873
assign ((resid 45 and name HD#))
((resid 39 and name HE+))
3.4066 1.7066 0.843401
assign ((resid 29 and name HB2))
((resid 29 and name HA))
2.65866 0.95866 3.12134
assign ((resid 12 and name HA))
((resid 14 and name HN))
3.936 2.236 1.564
assign ((resid 13 and name HB))
((resid 12 and name HA))
3.6273 1.9273 1.8727
assign ((resid 8 and name HA))
((resid 8 and name HE+))
3.51082 1.81082 1.98918
assign ((resid 30 and name HE+))
((resid 8 and name HA))
3.15117 1.45117 0.84883
assign ((resid 7 and name HG2*))
((resid 8 and name HA))
3.55424 1.85424 1.94576
assign ((resid 10 and name HA))
((resid 10 and name HD2*))
4.45002 2.75002 1.04998
assign ((resid 1 and name HB*))
((resid 1 and name HA))
3.4559 1.7559 0.7941
assign ((resid 25 and name HB1)
OR (resid 24 and name HB#))
((resid 22 and name HA)
OR (resid 22 and name HA))
3.39799 1.69799 2.63201
assign ((resid 53 and name HA))
((resid 53 and name HN))
3.12596 1.42596 0.874044
assign ((resid 53 and name HA))
((resid 53 and name HN))
3.12596 1.42596 0.874044
assign ((resid 51 and name HB2))
((resid 51 and name HA))
2.85753 1.15753 1.14247
assign ((resid 32 and name HB+))
((resid 51 and name HA))
3.4349 1.7349 0.815101
assign ((resid 51 and name HA))
((resid 33 and name HN))
2.63411 0.934115 1.36589
assign ((resid 45 and name HB#))
((resid 45 and name HA))
2.87698 1.17698 1.12302
assign ((resid 11 and name HA)
OR (resid 9 and name HA))
((resid 8 and name HD+)
OR (resid 8 and name HD+))
3.06172 1.36172 0.938277
assign ((resid 45 and name HA))
((resid 39 and name HD+))
3.31358 1.61358 0.936424
assign ((resid 26 and name HA))
((resid 26 and name HN))
3.23486 1.53486 0.765144
assign ((resid 32 and name HA))
((resid 33 and name HN))
2.64943 0.949432 1.35057
assign ((resid 15 and name HB*))
((resid 15 and name HA))
3.24993 1.54993 0.750067
assign ((resid 35 and name HA#)
OR (resid 35 and name HA#))
((resid 35 and name HN)
OR (resid 48 and name HN))
3.33391 1.63391 0.916089
assign ((resid 35 and name HA#))
((resid 36 and name HN))
3.10957 1.40957 0.890431
assign ((resid 35 and name HA#))
((resid 36 and name HN))
3.49306 1.79306 0.756939
assign ((resid 23 and name HA))
((resid 35 and name HA#))
3.65207 1.95207 1.84793
assign ((resid 46 and name HB*)
OR (resid 6 and name HB#))
((resid 7 and name HA)
OR (resid 7 and name HA))
4.20734 2.50734 1.29266
assign ((resid 23 and name HB1)
OR (resid 8 and name HB*))
((resid 34 and name HB*)
OR (resid 7 and name HA))
3.1431 1.4431 0.856896
assign ((resid 34 and name HB*))
((resid 34 and name HN))
3.66008 1.96008 1.83992
assign ((resid 48 and name HG1#))
((resid 7 and name HA))
3.65227 1.95227 1.84773
assign ((resid 24 and name HA)
OR (resid 24 and name HA))
((resid 27 and name HN)
OR (resid 21 and name HN))
4.0826 2.3826 1.4174
assign ((resid 14 and name HB#)
OR (resid 21 and name HA))
((resid 14 and name HN)
OR (resid 22 and name HN))
2.7102 1.0102 1.2898
assign ((resid 21 and name HA))
((resid 21 and name HE2#))
3.54519 1.84519 1.95481
assign ((resid 21 and name HG*))
((resid 21 and name HA))
3.39624 1.69624 0.853765
assign ((resid 23 and name HA)
OR (resid 21 and name HA))
((resid 24 and name HN)
OR (resid 24 and name HN))
3.19238 1.49238 0.807621
assign ((resid 21 and name HG#)
OR (resid 26 and name HB1))
((resid 21 and name HA)
OR (resid 23 and name HA))
3.2867 1.5867 2.7433
assign ((resid 23 and name HA)
OR (resid 21 and name HA))
((resid 23 and name HN)
OR (resid 23 and name HN))
2.99675 1.29675 1.00325
assign ((resid 37 and name HB2))
((resid 38 and name HN))
3.5303 1.8303 3.7497
assign ((resid 12 and name HD#))
((resid 11 and name HN))
3.94291 2.24291 1.55709
assign ((resid 31 and name HB*))
((resid 31 and name HD2))
4.16213 2.46213 1.33787
assign ((resid 40 and name HB2))
((resid 40 and name HN))
3.90948 2.20948 1.59052
assign ((resid 25 and name HB1))
((resid 8 and name HD+))
3.95193 2.25193 3.32807
assign ((resid 24 and name HB*)
OR (resid 38 and name HB#)
OR (resid 54 and name HB#))
((resid 20 and name HD2*)
OR (resid 38 and name HZ)
OR (resid 54 and name HD+))
2.76244 1.06244 1.23756
assign ((resid 24 and name HB*))
((resid 25 and name HN))
3.09382 1.39382 0.906175
assign ((resid 29 and name HB1)
OR (resid 25 and name HB2)
OR (resid 11 and name HB#)
OR (resid 22 and name HB#))
((resid 25 and name HN)
OR (resid 25 and name HN)
OR (resid 9 and name HN)
OR (resid 25 and name HN))
2.99889 1.29889 1.00111
assign ((resid 29 and name HB1)
OR (resid 25 and name HB2)
OR (resid 11 and name HB#))
((resid 8 and name HE+)
OR (resid 8 and name HE+)
OR (resid 8 and name HE+))
2.65484 0.954837 1.34516
assign ((resid 54 and name HB*)
OR (resid 23 and name HB1)
OR (resid 8 and name HB*))
((resid 53 and name HA)
OR (resid 22 and name HA)
OR (resid 48 and name HA))
3.15721 1.45721 2.62279
assign ((resid 44 and name HB1))
((resid 46 and name HE2#))
4.01712 2.31712 3.26288
assign ((resid 21 and name HG*)
OR (resid 44 and name HB1))
((resid 21 and name HE2#)
OR (resid 46 and name HE2*))
3.05335 1.35335 0.946654
assign ((resid 37 and name HB1)
OR (resid 22 and name HB*)
OR (resid 47 and name HB1))
((resid 48 and name HN)
OR (resid 48 and name HN)
OR (resid 48 and name HN))
3.63907 1.93907 1.86093
assign ((resid 41 and name HG+))
((resid 41 and name HN))
3.88625 2.18625 1.61375
assign ((resid 9 and name HG+))
((resid 8 and name HD+))
4.25963 2.55963 1.24037
assign ((resid 7 and name HG1*))
((resid 9 and name HG+))
4.75743 3.05743 1.11757
assign ((resid 30 and name HB1)
OR (resid 26 and name HB1))
((resid 51 and name HE+)
OR (resid 51 and name HE+))
3.42926 1.72926 0.820744
assign ((resid 48 and name HB))
((resid 36 and name HN))
4.0367 2.3367 1.4633
assign ((resid 41 and name HB*))
((resid 42 and name HN))
3.51303 1.81303 1.98697
assign ((resid 53 and name HB#)
OR (resid 53 and name HB#)
OR (resid 9 and name HB*)
OR (resid 36 and name HB#))
((resid 34 and name HB#)
OR (resid 54 and name HA)
OR (resid 9 and name HA)
OR (resid 34 and name HB#))
2.81173 1.11173 1.18827
assign ((resid 6 and name HB#))
((resid 6 and name HN))
3.73978 2.03978 1.76022
assign ((resid 3 and name HB#))
((resid 4 and name HN))
4.24668 2.54668 1.25332
assign ((resid 46 and name HB*))
((resid 46 and name HE2#))
4.31808 2.61808 1.18192
assign ((resid 36 and name HB*))
((resid 38 and name HD+))
3.75816 2.05816 1.74184
assign ((resid 36 and name HB*))
((resid 38 and name HZ))
3.57233 1.87233 1.92767
assign ((resid 42 and name HB*)
OR (resid 36 and name HB*)
OR (resid 36 and name HB*))
((resid 44 and name HN)
OR (resid 35 and name HN)
OR (resid 48 and name HN))
3.72936 2.02936 1.77064
assign ((resid 6 and name HB*))
((resid 7 and name HN))
3.82834 2.12834 1.67166
assign ((resid 42 and name HB*))
((resid 43 and name HN))
3.99383 2.29383 1.50617
assign ((resid 5 and name HB+)
OR (resid 3 and name HB*))
((resid 4 and name HN)
OR (resid 4 and name HN))
3.90204 2.20204 1.59796
assign ((resid 12 and name HB#)
OR (resid 12 and name HB#)
OR (resid 12 and name HB#))
((resid 13 and name HA)
OR (resid 14 and name HB*)
OR (resid 14 and name HB#))
3.63831 1.93831 1.86169
assign ((resid 12 and name HB#)
OR (resid 12 and name HG*))
((resid 13 and name HN)
OR (resid 13 and name HN))
3.53676 1.83676 1.96324
assign ((resid 28 and name HG))
((resid 29 and name HA))
3.66621 1.96621 1.83379
assign ((resid 43 and name HG#))
((resid 43 and name HE))
3.57483 1.87483 1.92517
!
! manually added 6-6
! 12/15/97
!
assign ((resid 6 and name HD#)
OR (resid 5 and name HD#))
((resid 6 and name HN)
OR (resid 6 and name HN))
2.84298 1.14298 1.15702
assign ((resid 19 and name HB+))
((resid 20 and name HD2#))
3.85625 2.15625 1.64375
assign ((resid 5 and name HG#)
OR (resid 6 and name HG+))
((resid 5 and name HA)
OR (resid 5 and name HA))
3.33422 1.63422 0.915782
assign ((resid 45 and name HB*)
OR (resid 45 and name HG))
((resid 39 and name HD+)
OR (resid 39 and name HD+))
3.38632 1.68632 0.863683
assign ((resid 33 and name HG*)
OR (resid 33 and name HB*))
((resid 34 and name HN)
OR (resid 34 and name HN))
3.24111 1.54111 0.758886
assign ((resid 48 and name HG1*))
((resid 48 and name HN))
3.54866 1.84866 1.95134
assign ((resid 45 and name HD*))
((resid 16 and name HN))
4.22912 2.52912 1.27088
assign ((resid 45 and name HD*)
OR (resid 45 and name HD*))
((resid 46 and name HN)
OR (resid 14 and name HN))
3.78262 2.08262 1.71738
assign ((resid 22 and name HB#))
((resid 36 and name HA))
3.50701 1.80701 1.99299
assign ((resid 11 and name HB#)
OR (resid 11 and name HB#)
OR (resid 39 and name HB+))
((resid 11 and name HA)
OR (resid 9 and name HA)
OR (resid 45 and name HA))
2.84689 1.14689 1.15311
assign ((resid 23 and name HA)
OR (resid 21 and name HA))
((resid 34 and name HN)
OR (resid 21 and name HE2*))
3.7901 2.0901 1.7099
assign ((resid 52 and name HB1))
((resid 54 and name HN))
4.35882 2.65882 1.14118
assign ((resid 24 and name HB*))
((resid 25 and name HN))
3.30628 1.60628 0.943722
assign ((resid 38 and name HB#))
((resid 38 and name HN))
3.53429 1.83429 1.96571
assign ((resid 54 and name HB*)
OR (resid 11 and name HB*)
OR (resid 8 and name HB*))
((resid 54 and name HE+)
OR (resid 8 and name HE+)
OR (resid 8 and name HE+))
3.05707 1.35707 0.942932
assign ((resid 1 and name HG+))
((resid 1 and name HN))
4.27811 2.57811 1.22189
assign ((resid 17 and name HG#)
OR (resid 21 and name HB*))
((resid 16 and name HN)
OR (resid 16 and name HN))
3.89866 2.19866 1.60134
assign ((resid 13 and name HB))
((resid 14 and name HN))
3.27981 1.57981 0.970193
assign ((resid 28 and name HG))
((resid 29 and name HN))
4.39246 2.69246 1.10754
assign ((resid 45 and name HB#)
OR (resid 43 and name HG#))
((resid 39 and name HE+)
OR (resid 39 and name HE+))
3.41719 1.71719 0.832813
assign ((resid 45 and name HD*))
((resid 38 and name HN))
4.35482 2.65482 1.14518
assign ((resid 21 and name HE2*))
((resid 11 and name HH))
3.97424 2.27424 1.52576
assign ((resid 51 and name HD+))
((resid 51 and name HN))
2.89134 1.19134 1.10866
assign ((resid 11 and name HN))
((resid 10 and name HN))
3.04453 1.34453 0.95547
assign ((resid 27 and name HN)
OR (resid 10 and name HD2*))
((resid 26 and name HN)
OR (resid 10 and name HN))
3.12452 1.42452 0.875476
assign ((resid 25 and name HN)
OR (resid 9 and name HN))
((resid 26 and name HN)
OR (resid 10 and name HN))
3.14541 1.44541 0.854587
assign ((resid 8 and name HD+)
OR (resid 8 and name HD+))
((resid 8 and name HN)
OR (resid 47 and name HN))
3.52197 1.82197 1.97803
assign ((resid 19 and name HN))
((resid 20 and name HN))
3.87178 2.17178 1.62822
assign ((resid 21 and name HN))
((resid 20 and name HN))
3.17693 1.47693 0.82307
assign ((resid 8 and name HD+))
((resid 9 and name HN))
3.20331 1.50331 0.796689
assign ((resid 24 and name HN))
((resid 25 and name HN))
3.30377 1.60377 0.946226
assign ((resid 46 and name HN))
((resid 38 and name HN))
3.35612 1.65612 0.893882
assign ((resid 37 and name HA))
((resid 38 and name HN))
2.55015 0.85015 1.44985
assign ((resid 42 and name HN))
((resid 41 and name HN))
3.06952 1.36952 0.930483
assign ((resid 28 and name HN))
((resid 29 and name HN))
3.13959 1.43959 0.860406
assign ((resid 30 and name HN))
((resid 29 and name HN))
2.89361 1.19361 1.10639
assign ((resid 7 and name HN))
((resid 8 and name HN))
4.91317 3.21317 0.961835
assign ((resid 38 and name HD+))
((resid 39 and name HN))
3.64001 1.94001 1.85999
assign ((resid 39 and name HD+))
((resid 39 and name HN))
3.07827 1.37827 0.921729
assign ((resid 37 and name HA))
((resid 37 and name HN))
3.28118 1.58118 0.968822
assign ((resid 43 and name HN))
((resid 44 and name HN))
2.9588 1.2588 1.0412
assign ((resid 37 and name HA))
((resid 48 and name HN))
3.16847 1.46847 0.831534
assign ((resid 31 and name HD2))
((resid 31 and name HE1))
4.83851 3.13851 1.03649
assign ((resid 5 and name HN))
((resid 4 and name HN))
2.8975 1.1975 1.1025
assign ((resid 13 and name HN))
((resid 14 and name HN))
3.36905 1.66905 0.880951
assign ((resid 15 and name HN)
OR (resid 16 and name HN))
((resid 14 and name HN)
OR (resid 14 and name HN))
3.07448 1.37448 0.925519
assign ((resid 54 and name HN))
((resid 53 and name HN))
3.99455 2.29455 1.50545
assign ((resid 42 and name HN))
((resid 43 and name HN))
2.62648 0.926482 1.37352
assign ((resid 44 and name HD2*)
OR (resid 36 and name HN)
OR (resid 36 and name HN))
((resid 44 and name HN)
OR (resid 35 and name HN)
OR (resid 48 and name HN))
3.06866 1.36866 0.931343
assign ((resid 34 and name HN))
((resid 33 and name HN))
2.93473 1.23473 1.06527
assign ((resid 38 and name HE+)
OR (resid 51 and name HD+))
((resid 36 and name HN)
OR (resid 33 and name HN))
3.59248 1.89248 1.90752
assign ((resid 49 and name HA)
OR (resid 49 and name HA))
((resid 36 and name HN)
OR (resid 33 and name HN))
3.56508 1.86508 1.93492
assign ((resid 44 and name HD2#))
((resid 44 and name HD2*))
2.22556 0.525561 0.774439
assign ((resid 32 and name HN)
OR (resid 27 and name HN))
((resid 28 and name HN)
OR (resid 28 and name HN))
3.10644 1.40644 0.893563
assign ((resid 23 and name HD2#))
((resid 24 and name HN))
4.16601 2.46601 1.33399
assign ((resid 24 and name HD+))
((resid 24 and name HN))
3.43013 1.73013 0.81987
assign ((resid 42 and name HN))
((resid 44 and name HN))
3.23793 1.53793 0.762067
assign ((resid 23 and name HN))
((resid 22 and name HN))
3.21849 1.51849 0.781507
assign ((resid 24 and name HD+))
((resid 21 and name HE2*))
3.55041 1.85041 1.94959
assign ((resid 21 and name HE2#))
((resid 21 and name HE2*))
2.3107 0.610699 0.889301
assign ((resid 1 and name HN))
((resid 2 and name HN))
4.12966 2.42966 1.37034
assign ((resid 17 and name HN))
((resid 16 and name HN))
2.94341 1.24341 1.05659
assign ((resid 54 and name HD+))
((resid 54 and name HN))
3.06923 1.36923 0.93077
assign ((resid 20 and name HD2*))
((resid 20 and name HD2#))
2.20781 0.507808 0.792192
assign ((resid 10 and name HD2#))
((resid 10 and name HD2*))
2.16416 0.464159 0.835841
assign ((resid 21 and name HN))
((resid 22 and name HN))
3.2309 1.5309 0.769104
assign ((resid 23 and name HD2*)
OR (resid 8 and name HD+))
((resid 23 and name HD2#)
OR (resid 11 and name HN))
2.26197 0.561966 0.738034
assign ((resid 46 and name HE2*))
((resid 46 and name HE2#))
2.18734 0.487337 0.812663
assign ((resid 51 and name HE+))
((resid 51 and name HD+))
2.12353 0.423528 0.876472
assign ((resid 38 and name HD+))
((resid 38 and name HE+))
2.0212 0.321201 0.978799
assign ((resid 37 and name HA))
((resid 38 and name HD+))
3.78262 2.08262 1.71738
assign ((resid 24 and name HE+))
((resid 24 and name HD+))
1.89628 0.196281 1.10372
assign ((resid 38 and name HZ))
((resid 38 and name HE+))
2.41353 0.713532 0.786468
assign ((resid 31 and name HN))
((resid 29 and name HN))
3.7031 2.0031 1.7969
assign ((resid 25 and name HN))
((resid 11 and name HH))
4.17633 2.47633 1.32367
assign ((resid 8 and name HD+)
OR (resid 8 and name HD+))
((resid 26 and name HN)
OR (resid 10 and name HN))
3.87853 2.17853 1.62147
! make sure 8 HE+, 9 HN present
assign ((resid 8 and name HE+)
OR (resid 8 and name HE+)
OR (resid 24 and name HE+))
((resid 25 and name HN)
OR (resid 9 and name HN)
OR (resid 25 and name HN))
3.49023 1.79023 0.759768
assign ((resid 51 and name HD+))
((resid 6 and name HN))
3.43705 1.73705 0.812952
assign ((resid 18 and name HN))
((resid 19 and name HN))
3.8023 2.1023 1.6977
assign ((resid 39 and name HD+))
((resid 43 and name HN))
3.35708 1.65708 0.892916
assign ((resid 30 and name HN)
OR (resid 30 and name HN))
((resid 32 and name HN)
OR (resid 27 and name HN))
3.78935 2.08935 1.71065
assign ((resid 31 and name HN))
((resid 32 and name HN))
2.92594 1.22594 1.07406
assign ((resid 38 and name HD+))
((resid 48 and name HN))
3.9697 2.2697 1.5303
assign ((resid 21 and name HE2#))
((resid 24 and name HD+))
2.9164 1.2164 1.0836
assign ((resid 39 and name HE+))
((resid 39 and name HD+))
3.10258 1.40258 0.897415
assign ((resid 9 and name HG+)
OR (resid 9 and name HG+)
OR (resid 41 and name HG+))
((resid 10 and name HA)
OR (resid 8 and name HA)
OR (resid 42 and name HA))
3.44112 1.74112 0.808881
assign ((resid 48 and name HA))
((resid 6 and name HN))
4.37439 2.67439 1.12561
assign ((resid 22 and name HA))
((resid 11 and name HE*))
3.65402 1.95402 1.84598
assign ((resid 4 and name HB1))
((resid 3 and name HA))
4.44082 2.74082 2.83918
assign ((resid 53 and name HA))
((resid 52 and name HN))
4.60475 2.90475 0.895248
assign ((resid 51 and name HA))
((resid 52 and name HN))
3.52317 1.82317 1.97683
assign ((resid 41 and name HA))
((resid 42 and name HN))
3.33034 1.63034 0.919657
assign ((resid 51 and name HA))
((resid 50 and name HA))
3.92659 2.22659 1.57341
assign ((resid 45 and name HA))
((resid 39 and name HA))
2.4642 0.764197 0.735803
assign ((resid 11 and name HA))
((resid 11 and name HD#))
3.21969 1.51969 0.780305
assign ((resid 11 and name HA))
((resid 11 and name HD*))
3.18481 1.48481 0.815188
assign ((resid 33 and name HA)
OR (resid 34 and name HB#))
((resid 34 and name HA)
OR (resid 34 and name HA))
2.71811 1.01811 1.28189
assign ((resid 26 and name HA)
OR (resid 33 and name HA))
((resid 31 and name HN)
OR (resid 33 and name HE))
3.50512 1.80512 1.99488
assign ((resid 26 and name HB2))
((resid 26 and name HA))
2.62542 0.925423 1.37458
assign ((resid 19 and name HA)
OR (resid 26 and name HA))
((resid 20 and name HA)
OR (resid 25 and name HA))
2.79331 1.09331 1.20669
assign ((resid 34 and name HB*))
((resid 34 and name HA))
2.63737 0.937375 1.36263
assign ((resid 21 and name HB#)
OR (resid 12 and name HB*))
((resid 21 and name HA)
OR (resid 14 and name HB#))
2.62019 0.920193 1.37981
assign ((resid 23 and name HA)
OR (resid 21 and name HA)
OR (resid 21 and name HA))
((resid 34 and name HA)
OR (resid 20 and name HA)
OR (resid 25 and name HA))
2.92149 1.22149 1.07851
assign ((resid 23 and name HA))
((resid 49 and name HA))
4.40098 2.70098 1.09902
assign ((resid 13 and name HA)
OR (resid 14 and name HB*)
OR (resid 23 and name HA))
((resid 14 and name HN)
OR (resid 14 and name HN)
OR (resid 22 and name HN))
2.74636 1.04636 1.25364
assign ((resid 13 and name HA))
((resid 11 and name HE#))
4.19905 2.49905 1.30095
assign ((resid 13 and name HA))
((resid 11 and name HD#))
3.49278 1.79278 0.757223
assign ((resid 13 and name HA))
((resid 11 and name HD*))
3.49051 1.79051 0.759486
assign ((resid 31 and name HB#))
((resid 31 and name HA))
2.86806 1.16806 1.13194
assign ((resid 12 and name HD#))
((resid 11 and name HD*))
3.89592 2.19592 1.60408
assign ((resid 12 and name HD#))
((resid 11 and name HD#))
3.99274 2.29274 1.50726
assign ((resid 53 and name HB*)
OR (resid 12 and name HB#)
OR (resid 12 and name HG*))
((resid 52 and name HB1)
OR (resid 12 and name HD#)
OR (resid 12 and name HD#))
2.71958 1.01958 1.28042
assign ((resid 31 and name HB*))
((resid 31 and name HA))
2.81941 1.11941 1.18059
assign ((resid 40 and name HB2))
((resid 40 and name HA))
2.76293 1.06293 3.01707
assign ((resid 4 and name HB1))
((resid 4 and name HA))
2.87716 1.17716 2.90284
assign ((resid 16 and name HB2))
((resid 16 and name HA))
3.157 1.457 0.842998
assign ((resid 16 and name HB2))
((resid 37 and name HB2))
4.64106 2.94106 3.01394
assign ((resid 25 and name HB1)
OR (resid 24 and name HB#))
((resid 25 and name HA)
OR (resid 25 and name HA))
2.83052 1.13052 1.16948
assign ((resid 38 and name HB#))
((resid 37 and name HA))
4.40098 2.70098 1.09902
assign ((resid 38 and name HB#)
OR (resid 38 and name HB#))
((resid 38 and name HA)
OR (resid 40 and name HA))
2.67214 0.972141 1.32786
assign ((resid 24 and name HB*)
OR (resid 50 and name HB#))
((resid 23 and name HN)
OR (resid 34 and name HN))
3.6865 1.9865 1.8135
assign ((resid 50 and name HB#))
((resid 49 and name HA))
4.71559 3.01559 1.15941
assign ((resid 50 and name HB*)
OR (resid 50 and name HB*)
OR (resid 46 and name HB#))
((resid 52 and name HB2)
OR (resid 50 and name HB#)
OR (resid 38 and name HB#))
2.23956 0.539558 0.760442
assign ((resid 10 and name HB*))
((resid 10 and name HD2#))
4.20214 2.50214 1.29786
assign ((resid 43 and name HD+)
OR (resid 23 and name HB2))
((resid 44 and name HN)
OR (resid 35 and name HN))
3.61291 1.91291 1.88709
assign ((resid 10 and name HB#))
((resid 10 and name HN))
3.56787 1.86787 1.93213
assign ((resid 29 and name HB2))
((resid 28 and name HN))
3.2097 1.5097 0.790299
assign ((resid 10 and name HB#)
OR (resid 23 and name HB2))
((resid 11 and name HN)
OR (resid 23 and name HD2#))
2.94521 1.24521 2.83479
assign ((resid 10 and name HB#))
((resid 10 and name HD2#))
3.44806 1.74806 0.801935
assign ((resid 20 and name HB#)
OR (resid 29 and name HB2)
OR (resid 23 and name HB2)
OR (resid 4 and name HB2))
((resid 20 and name HA)
OR (resid 25 and name HA)
OR (resid 20 and name HA)
OR (resid 4 and name HA))
2.46769 0.767692 0.732308
assign ((resid 20 and name HB#)
OR (resid 23 and name HB2))
((resid 20 and name HN)
OR (resid 20 and name HN))
3.56754 1.86754 1.93246
assign ((resid 29 and name HB2))
((resid 30 and name HN))
2.99226 1.29226 1.00774
assign ((resid 42 and name HE+))
((resid 43 and name HN))
3.64324 1.94324 1.85676
!
! manually removed, too much overlap
! 12/15/97
!
!assign ((NOT ALL)
! OR (resid 20 and name HB#))
!((NOT ALL)
! OR (resid 24 and name HD+))
! 3.26392 1.56392 0.986076
assign ((resid 16 and name HB1))
((resid 17 and name HN))
4.05616 2.35616 3.22384
assign ((resid 44 and name HB2))
((resid 44 and name HA))
2.98465 1.28465 2.79535
assign ((resid 51 and name HB2))
((resid 52 and name HN))
4.36217 2.66217 1.13783
assign ((resid 51 and name HB2))
((resid 50 and name HA))
3.387 1.687 0.862998
assign ((resid 5 and name HG#)
OR (resid 6 and name HG+))
((resid 5 and name HE+)
OR (resid 51 and name HB2))
2.81865 1.11865 1.18135
assign ((resid 39 and name HB+))
((resid 43 and name HN))
3.7423 2.0423 1.7577
assign ((resid 39 and name HB+))
((resid 39 and name HA))
2.2305 0.530502 0.769498
assign ((resid 25 and name HB2)
OR (resid 22 and name HB#))
((resid 23 and name HN)
OR (resid 23 and name HN))
3.1312 1.4312 0.868797
assign ((resid 25 and name HB2)
OR (resid 11 and name HB#)
OR (resid 22 and name HB#))
((resid 11 and name HD*)
OR (resid 11 and name HD*)
OR (resid 11 and name HD*))
2.89209 1.19209 1.10791
assign ((resid 25 and name HB2)
OR (resid 11 and name HB#)
OR (resid 22 and name HB#))
((resid 11 and name HE#)
OR (resid 11 and name HE#)
OR (resid 11 and name HE#))
3.17178 1.47178 0.828225
assign ((resid 29 and name HB1)
OR (resid 25 and name HB2))
((resid 30 and name HN)
OR (resid 30 and name HN))
3.66542 1.96542 3.61458
assign ((resid 6 and name HE*))
((resid 51 and name HE+))
4.73439 3.03439 1.14061
assign ((resid 42 and name HG*)
OR (resid 19 and name HB+))
((resid 40 and name HB1)
OR (resid 20 and name HB*))
3.04437 1.34437 0.955632
assign ((resid 40 and name HB1))
((resid 40 and name HA))
3.29286 1.59286 2.73714
assign ((resid 40 and name HB1))
((resid 40 and name HB2))
2.47163 0.771626 0.728374
assign ((resid 11 and name HB*)
OR (resid 8 and name HB*))
((resid 11 and name HD*)
OR (resid 11 and name HD*))
3.38177 1.68177 0.868228
assign ((resid 11 and name HB*)
OR (resid 8 and name HB*))
((resid 11 and name HD#)
OR (resid 11 and name HD#))
3.24423 1.54423 0.755768
assign ((resid 15 and name HD*))
((resid 15 and name HE#))
3.01201 1.31201 0.987989
assign ((resid 38 and name HB*)
OR (resid 38 and name HB*))
((resid 38 and name HA)
OR (resid 40 and name HA))
2.63793 0.937931 1.36207
assign ((resid 44 and name HB1))
((resid 44 and name HA))
2.75038 1.05038 1.24962
assign ((resid 15 and name HD*))
((resid 15 and name HE*))
2.85826 1.15826 1.14174
assign ((resid 22 and name HB*)
OR (resid 47 and name HB1))
((resid 11 and name HD#)
OR (resid 11 and name HD#))
3.57117 1.87117 1.92883
assign ((resid 22 and name HB*)
OR (resid 47 and name HB1))
((resid 11 and name HD*)
OR (resid 11 and name HD*))
3.34082 1.64082 0.909181
assign ((resid 33 and name HG*)
OR (resid 45 and name HB*)
OR (resid 45 and name HG))
((resid 33 and name HD#)
OR (resid 37 and name HB1)
OR (resid 37 and name HB1))
2.62267 0.922665 1.37733
assign ((resid 7 and name HG2*))
((resid 9 and name HG+))
2.7584 1.0584 1.2416
assign ((resid 17 and name HG*))
((resid 17 and name HN))
3.07663 1.37663 0.923366
assign ((resid 41 and name HB#))
((resid 42 and name HN))
4.33457 2.63457 1.16543
!
! manually discarded; weak peak
! 12/15/97
!
!assign ((NOT ALL)
! OR (resid 46 and name HB#))
!((NOT ALL)
! OR (resid 40 and name HN))
! 3.8947 2.1947 1.6053
assign ((resid 46 and name HB#))
((resid 46 and name HA))
2.72628 1.02628 1.27372
assign ((resid 50 and name HB*))
((resid 51 and name HN))
3.95768 2.25768 1.54232
assign ((resid 26 and name HB1)
OR (resid 50 and name HB*))
((resid 49 and name HA)
OR (resid 49 and name HA))
3.44035 1.74035 0.809647
assign ((resid 53 and name HG#)
OR (resid 33 and name HD*))
((resid 53 and name HN)
OR (resid 53 and name HN))
3.75439 2.05439 1.74561
assign ((resid 30 and name HB1)
OR (resid 26 and name HB1))
((resid 30 and name HN)
OR (resid 30 and name HN))
3.00178 1.30178 0.998224
assign ((resid 30 and name HG#)
OR (resid 30 and name HG#)
OR (resid 18 and name HD#))
((resid 30 and name HB1)
OR (resid 26 and name HB1)
OR (resid 17 and name HB1))
2.75049 1.05049 1.24951
assign ((resid 53 and name HG*))
((resid 53 and name HN))
3.95972 2.25972 1.54028
assign ((resid 41 and name HB*))
((resid 40 and name HB2))
3.55488 1.85488 1.94512
assign ((resid 12 and name HD*))
((resid 11 and name HD*))
3.98413 2.28413 1.51587
assign ((resid 46 and name HG+))
((resid 46 and name HA))
2.89399 1.19399 1.10601
assign ((resid 43 and name HB+))
((resid 43 and name HE))
3.2664 1.5664 0.983599
assign ((resid 43 and name HB+)
OR (resid 42 and name HB#))
((resid 44 and name HN)
OR (resid 44 and name HN))
3.34835 1.64835 0.901646
assign ((resid 43 and name HB+)
OR (resid 42 and name HB#))
((resid 43 and name HN)
OR (resid 43 and name HN))
3.05468 1.35468 0.945324
assign ((resid 43 and name HB+))
((resid 39 and name HD+))
3.42405 1.72405 0.825953
assign ((resid 21 and name HB#)
OR (resid 1 and name HB*)
OR (resid 1 and name HB*)
OR (resid 12 and name HB*))
((resid 22 and name HN)
OR (resid 3 and name HN)
OR (resid 2 and name HN)
OR (resid 14 and name HN))
2.93933 1.23933 1.06067
assign ((resid 36 and name HB#))
((resid 37 and name HA))
4.24169 2.54169 1.25831
assign ((resid 15 and name HB#))
((resid 11 and name HE#))
3.96521 2.26521 1.53479
assign ((resid 15 and name HB#))
((resid 11 and name HE*))
3.96659 2.26659 1.53341
assign ((resid 46 and name HB*)
OR (resid 6 and name HB#)
OR (resid 15 and name HB#))
((resid 40 and name HA)
OR (resid 6 and name HA)
OR (resid 16 and name HA))
2.70934 1.00934 1.29066
assign ((resid 6 and name HB#))
((resid 5 and name HA))
4.85679 3.15679 1.01821
assign ((resid 42 and name HB*)
OR (resid 6 and name HB*)
OR (resid 36 and name HB*))
((resid 40 and name HA)
OR (resid 6 and name HA)
OR (resid 38 and name HA))
2.88371 1.18371 1.11629
assign ((resid 42 and name HD*)
OR (resid 42 and name HD#))
((resid 44 and name HD2#)
OR (resid 44 and name HD2#))
4.20008 2.50008 1.29992
assign ((resid 18 and name HG))
((resid 19 and name HN))
4.41544 2.71544 1.08456
assign ((resid 18 and name HG))
((resid 18 and name HA))
3.30637 1.60637 0.943625
assign ((resid 47 and name HB2))
((resid 11 and name HD*))
3.67626 1.97626 3.60374
assign ((resid 47 and name HB2))
((resid 8 and name HD+))
3.44112 1.74112 0.808881
assign ((resid 28 and name HB#))
((resid 25 and name HA))
2.72598 1.02598 1.27402
assign ((resid 43 and name HG#))
((resid 43 and name HN))
3.97354 2.27354 1.52646
assign ((resid 45 and name HB#)
OR (resid 43 and name HG#))
((resid 44 and name HA)
OR (resid 44 and name HA))
3.91324 2.21324 1.58676
assign ((resid 6 and name HD*))
((resid 51 and name HE+))
3.28522 1.58522 0.964777
assign ((resid 5 and name HD*)
OR (resid 6 and name HD*))
((resid 6 and name HA)
OR (resid 6 and name HA))
2.81582 1.11582 1.18418
assign ((resid 28 and name HB*)
OR (resid 42 and name HG#))
((resid 29 and name HN)
OR (resid 41 and name HN))
2.96223 1.26223 1.03777
assign ((resid 28 and name HB*))
((resid 25 and name HA))
2.89338 1.19338 1.10662
assign ((resid 42 and name HG#))
((resid 42 and name HN))
3.46359 1.76359 0.786407
assign ((resid 27 and name HB2)
OR (resid 33 and name HB#)
OR (resid 33 and name HG#))
((resid 34 and name HN)
OR (resid 34 and name HN)
OR (resid 34 and name HN))
3.22405 1.52405 0.775955
assign ((resid 5 and name HG#)
OR (resid 6 and name HG+))
((resid 6 and name HN)
OR (resid 6 and name HN))
3.50628 1.80628 1.99372
assign ((resid 45 and name HB*)
OR (resid 45 and name HG))
((resid 37 and name HB2)
OR (resid 37 and name HB2))
3.78585 2.08585 3.49415
assign ((resid 45 and name HB*)
OR (resid 45 and name HG))
((resid 44 and name HA)
OR (resid 44 and name HA))
3.28652 1.58652 0.963482
assign ((resid 32 and name HB+)
OR (resid 32 and name HB+))
((resid 30 and name HG*)
OR (resid 30 and name HD*))
3.56787 1.86787 1.93213
assign ((resid 30 and name HG*)
OR (resid 30 and name HD*))
((resid 30 and name HB2)
OR (resid 30 and name HB2))
2.62615 0.926154 3.15385
assign ((resid 30 and name HG*)
OR (resid 30 and name HG*)
OR (resid 30 and name HD*))
((resid 30 and name HB1)
OR (resid 26 and name HB1)
OR (resid 30 and name HB1))
2.4659 0.765903 0.734097
assign ((resid 30 and name HG*)
OR (resid 30 and name HD*))
((resid 30 and name HE+)
OR (resid 30 and name HE+))
2.59216 0.892157 1.40784
assign ((resid 13 and name HG*))
((resid 11 and name HD*))
3.81032 2.11032 1.68968
assign ((resid 13 and name HG*))
((resid 46 and name HA))
3.28301 1.58301 0.966987
assign ((resid 13 and name HG*))
((resid 11 and name HD#))
4.07671 2.37671 1.42329
assign ((resid 7 and name HG1*))
((resid 6 and name HA))
3.15547 1.45547 0.844533
assign ((resid 7 and name HG2*))
((resid 9 and name HN))
3.63156 1.93156 1.86844
assign ((resid 7 and name HG2*))
((resid 46 and name HE2#))
3.74001 2.04001 1.75999
assign ((resid 18 and name HD#))
((resid 18 and name HN))
3.57084 1.87084 1.92916
assign ((resid 28 and name HD*)
OR (resid 30 and name HG#))
((resid 30 and name HN)
OR (resid 30 and name HN))
3.31989 1.61989 0.930107
assign ((resid 28 and name HD*)
OR (resid 30 and name HG#))
((resid 28 and name HN)
OR (resid 28 and name HN))
3.90513 2.20513 1.59487
assign ((resid 28 and name HD*)
OR (resid 28 and name HD*))
((resid 24 and name HD+)
OR (resid 31 and name HD2))
4.03866 2.33866 1.46134
assign ((resid 28 and name HD#))
((resid 31 and name HD2))
4.14309 2.44309 1.35691
assign ((resid 28 and name HD#))
((resid 29 and name HA))
4.09455 2.39455 1.40545
assign ((resid 28 and name HD#))
((resid 28 and name HN))
3.77597 2.07597 1.72403
assign ((resid 28 and name HD#))
((resid 31 and name HA))
4.95781 3.25781 0.917188
assign ((resid 48 and name HG2+))
((resid 49 and name HA))
4.30569 2.60569 1.19431
assign ((resid 32 and name HB+))
((resid 34 and name HA))
3.58358 1.88358 1.91642
assign ((resid 33 and name HD#)
OR (resid 47 and name HB1))
((resid 52 and name HA)
OR (resid 8 and name HA))
3.66781 1.96781 1.83219
!
!manually added 53HA-4HA
!see JEC.lab5, p. 102
!
assign ((resid 53 and name HA)
OR (resid 22 and name HA)
OR (resid 3 and name HA))
((resid 4 and name HA)
OR (resid 25 and name HA)
OR (resid 4 and name HA))
3.47797 1.77797 0.772029
assign ((resid 41 and name HA))
((resid 40 and name HA))
3.30272 1.60272 0.947281
assign ((resid 45 and name HA))
((resid 44 and name HA))
4.63899 2.93899 1.23601
!
! manually added 6-9, 48-45
! 12/14/97
!
assign ((resid 6 and name HD#)
OR (resid 48 and name HG1#)
OR (resid 27 and name HD#))
((resid 9 and name HA)
OR (resid 45 and name HA)
OR (resid 34 and name HB#))
3.19457 1.49457 0.805425
assign ((resid 12 and name HD*))
((resid 11 and name HA))
2.3225 0.622498 0.877502
assign ((resid 7 and name HG1*))
((resid 9 and name HA))
4.11922 2.41922 1.38078
assign ((resid 30 and name HG#)
OR (resid 18 and name HD#))
((resid 26 and name HA)
OR (resid 19 and name HA))
3.32489 1.62489 0.925112
!
! manually added 49-33
! 12/14/97
!
assign ((resid 49 and name HB*)
OR (resid 49 and name HB*))
((resid 33 and name HA)
OR (resid 26 and name HA))
3.2893 1.5893 0.960696
assign ((resid 19 and name HA))
((resid 18 and name HA))
3.74553 2.04553 1.75447
assign ((resid 51 and name HB1))
((resid 32 and name HA))
5.02328 3.32328 0.5
assign ((resid 32 and name HA)
OR (resid 19 and name HA))
((resid 34 and name HN)
OR (resid 23 and name HN))
3.92788 2.22788 1.57212
assign ((resid 28 and name HA)
OR (resid 27 and name HA)
OR (resid 27 and name HA))
((resid 31 and name HA)
OR (resid 31 and name HA)
OR (resid 34 and name HA))
3.33442 1.63442 0.915577
assign ((resid 28 and name HA)
OR (resid 27 and name HA))
((resid 30 and name HN)
OR (resid 30 and name HN))
4.13842 2.43842 1.36158
assign ((resid 7 and name HB)
OR (resid 46 and name HG+))
((resid 7 and name HA)
OR (resid 7 and name HA))
2.99255 1.29255 1.00745
assign ((resid 7 and name HA))
((resid 6 and name HA))
3.81188 2.11188 1.68812
assign ((resid 24 and name HA))
((resid 23 and name HD2#))
4.14874 2.44874 1.35126
assign ((resid 23 and name HA))
((resid 23 and name HD2*))
4.06429 2.36429 1.43571
assign ((resid 23 and name HA))
((resid 23 and name HD2#))
3.80824 2.10824 1.69176
assign ((resid 13 and name HA))
((resid 11 and name HE*))
4.10062 2.40062 1.39938
assign ((resid 43 and name HA))
((resid 40 and name HN))
4.17287 2.47287 1.32713
assign ((resid 24 and name HB#))
((resid 21 and name HE2*))
3.98555 2.28555 1.51445
assign ((resid 10 and name HB*)
OR (resid 8 and name HB#))
((resid 11 and name HN)
OR (resid 11 and name HN))
4.29838 2.59838 1.20162
assign ((resid 43 and name HD+))
((resid 43 and name HE))
3.01231 1.31231 0.987687
assign ((resid 42 and name HG*)
OR (resid 19 and name HB+))
((resid 42 and name HE+)
OR (resid 20 and name HB#))
3.05125 1.35125 0.948751
assign ((resid 16 and name HB1))
((resid 37 and name HB2))
4.3131 2.6131 1.1869
assign ((resid 44 and name HB2)
OR (resid 27 and name HE*))
((resid 46 and name HE2#)
OR (resid 23 and name HD2#))
3.79693 2.09693 1.70307
assign ((resid 26 and name HB2)
OR (resid 51 and name HB2))
((resid 51 and name HE+)
OR (resid 51 and name HE+))
3.63831 1.93831 3.64169
assign ((resid 26 and name HB2))
((resid 35 and name HA#))
3.36905 1.66905 0.880951
assign ((resid 39 and name HB+))
((resid 44 and name HN))
3.75392 2.05392 1.74608
!
!manually added 45-39, 33-26, 12/3/97
!
assign ((resid 45 and name HB*)
OR (resid 45 and name HG)
OR (resid 33 and name HB*)
OR (resid 33 and name HB*))
((resid 39 and name HB+)
OR (resid 39 and name HB+)
OR (resid 26 and name HB2)
OR (resid 51 and name HB2))
2.86785 1.16785 1.13215
assign ((resid 48 and name HG2+)
OR (resid 48 and name HD1+))
((resid 5 and name HE+)
OR (resid 5 and name HE+))
3.30657 1.60657 0.943432
assign ((resid 45 and name HD*))
((resid 39 and name HB+))
4.62064 2.92064 0.879355
assign ((resid 29 and name HB1)
OR (resid 25 and name HB2)
OR (resid 11 and name HB#)
OR (resid 22 and name HB#))
((resid 26 and name HN)
OR (resid 26 and name HN)
OR (resid 10 and name HN)
OR (resid 26 and name HN))
3.27626 1.57626 0.973739
assign ((resid 40 and name HB1)
OR (resid 22 and name HB#))
((resid 40 and name HA)
OR (resid 16 and name HA))
2.40669 0.706689 0.793311
assign ((resid 20 and name HB*))
((resid 24 and name HD+))
3.67262 1.97262 1.82738
assign ((resid 20 and name HB*))
((resid 19 and name HN))
3.51957 1.81957 1.98043
assign ((resid 11 and name HB*))
((resid 11 and name HE*))
3.9002 2.2002 1.5998
assign ((resid 23 and name HB1)
OR (resid 11 and name HB*)
OR (resid 8 and name HB*))
((resid 25 and name HN)
OR (resid 9 and name HN)
OR (resid 9 and name HN))
3.52528 1.82528 1.97472
assign ((resid 15 and name HG#))
((resid 15 and name HE#))
2.99486 1.29486 1.00514
assign ((resid 22 and name HB*)
OR (resid 47 and name HB1))
((resid 11 and name HE*)
OR (resid 11 and name HE*))
3.694 1.994 1.806
assign ((resid 22 and name HB*)
OR (resid 47 and name HB1))
((resid 11 and name HE#)
OR (resid 11 and name HE#))
4.36487 2.66487 1.13513
assign ((resid 41 and name HG+))
((resid 42 and name HN))
4.57034 2.87034 0.92966
!
! manually added 19-17
! 12/14/97
!
! manually removed; weak, probably noise
! 12/15/97
!
!assign ((NOT ALL)
! OR (resid 19 and name HB+)
! OR (resid 42 and name HG*))
!((NOT ALL)
! OR (resid 17 and name HG#)
! OR (resid 41 and name HG+))
! 3.29173 1.59173 0.958268
!
! manually added 7-41
! 12/11/97
!
assign ((resid 7 and name HG2*)
OR (resid 7 and name HG2*))
((resid 41 and name HB#)
OR (resid 46 and name HB#))
2.99923 1.29923 1.00077
assign ((resid 30 and name HB2))
((resid 31 and name HN))
4.38684 2.68684 1.11316
assign ((resid 33 and name HD*)
OR (resid 26 and name HB1)
OR (resid 26 and name HB1)
OR (resid 50 and name HB*)
OR (resid 50 and name HB*))
((resid 33 and name HN)
OR (resid 36 and name HN)
OR (resid 33 and name HN)
OR (resid 36 and name HN)
OR (resid 33 and name HN))
3.64286 1.94286 1.85714
assign ((resid 17 and name HB1))
((resid 16 and name HN))
3.81136 2.11136 3.46864
assign ((resid 53 and name HG#))
((resid 54 and name HD+))
4.5219 2.8219 0.978097
assign ((resid 53 and name HG#))
((resid 54 and name HD+))
4.5219 2.8219 0.978097
assign ((resid 30 and name HG#))
((resid 30 and name HE+))
3.16121 1.46121 0.838786
assign ((resid 9 and name HB#))
((resid 9 and name HA))
2.73157 1.03157 1.26843
assign ((resid 13 and name HG*))
((resid 46 and name HG+))
3.26181 1.56181 0.988188
assign ((resid 36 and name HB#)
OR (resid 7 and name HB)
OR (resid 21 and name HB#))
((resid 38 and name HA)
OR (resid 6 and name HA)
OR (resid 16 and name HA))
2.85903 1.15903 1.14097
assign ((resid 36 and name HB#))
((resid 37 and name HB2))
4.15158 2.45158 1.34842
assign ((resid 46 and name HB*))
((resid 46 and name HA))
3.2173 1.5173 0.782705
assign ((resid 5 and name HB+))
((resid 6 and name HN))
4.34625 2.64625 1.15375
assign ((resid 18 and name HG))
((resid 17 and name HN))
4.35682 2.65682 1.14318
assign ((resid 27 and name HD#)
OR (resid 47 and name HB2))
((resid 23 and name HD2#)
OR (resid 11 and name HN))
3.84977 2.14977 1.65023
assign ((resid 12 and name HG#))
((resid 13 and name HN))
4.1709 2.4709 1.3291
assign ((resid 6 and name HD*))
((resid 51 and name HD+))
3.60048 1.90048 1.89952
!
! manually added 3-3 and 6-
! 10/10/97
!
assign ((resid 3 and name HG+)
OR (resid 6 and name HD*)
OR (resid 5 and name HD*))
((resid 3 and name HN)
OR (resid 3 and name HN)
OR (resid 49 and name HN))
2.93561 1.23561 1.06439
assign ((resid 42 and name HG#)
OR (resid 43 and name HG*))
((resid 43 and name HN)
OR (resid 43 and name HN))
3.52137 1.82137 1.97863
assign ((resid 43 and name HG*))
((resid 43 and name HE))
3.2165 1.5165 0.783502
assign ((resid 28 and name HB*))
((resid 30 and name HN))
4.1818 2.4818 1.3182
assign ((resid 27 and name HB2)
OR (resid 33 and name HB#))
((resid 34 and name HA)
OR (resid 34 and name HA))
3.49963 1.79963 0.750371
assign ((resid 6 and name HG+)
OR (resid 19 and name HB+))
((resid 4 and name HA)
OR (resid 20 and name HA))
3.72069 2.02069 1.77931
assign ((resid 45 and name HB*)
OR (resid 45 and name HG))
((resid 46 and name HN)
OR (resid 46 and name HN))
3.24576 1.54576 0.754243
assign ((resid 30 and name HG*)
OR (resid 30 and name HD*))
((resid 31 and name HN)
OR (resid 31 and name HN))
4.04893 2.34893 1.45107
assign ((resid 7 and name HG2*))
((resid 46 and name HE2*))
3.53076 1.83076 1.96924
!
! upper bound needs to be lengthened; other
! restraint 7 HG2* to 6 HA exists and is a
! shorter distance
! changed upper bound from 0.76 to 1.76
! 12/10/97
!
assign ((resid 7 and name HG2*))
((resid 6 and name HA))
3.4891 1.7891 1.760896
assign ((resid 18 and name HD#))
((resid 17 and name HN))
4.58351 2.88351 0.916492
assign ((resid 48 and name HG2+)
OR (resid 48 and name HG2+)
OR (resid 48 and name HD1+))
((resid 8 and name HN)
OR (resid 47 and name HN)
OR (resid 8 and name HN))
4.51674 2.81674 0.983262
assign ((resid 48 and name HG2+)
OR (resid 48 and name HG2+)
OR (resid 48 and name HD1+)
OR (resid 48 and name HD1+))
((resid 6 and name HA)
OR (resid 38 and name HA)
OR (resid 6 and name HA)
OR (resid 38 and name HA))
2.99952 1.29952 1.00048
assign ((resid 45 and name HD*)
OR (resid 45 and name HD*))
((resid 38 and name HA)
OR (resid 16 and name HA))
3.60648 1.90648 1.89352
assign ((resid 45 and name HD*))
((resid 17 and name HG#))
3.84143 2.14143 1.65857
assign ((resid 45 and name HD#)
OR (resid 45 and name HD#))
((resid 38 and name HA)
OR (resid 16 and name HA))
3.46279 1.76279 0.787208
assign ((resid 41 and name HA))
((resid 43 and name HN))
3.56952 1.86952 1.93048
assign ((resid 40 and name HB2)
OR (resid 40 and name HB2))
((resid 45 and name HA)
OR (resid 41 and name HA))
3.81767 2.11767 1.68233
assign ((resid 45 and name HA))
((resid 46 and name HA))
4.17981 2.47981 1.32019
!
! added manually 23-26
! 10/9/97
! added manually 23-33
! 12/14/97
!
assign ((resid 23 and name HB2)
OR (resid 23 and name HB2)
OR (resid 23 and name HB2))
((resid 33 and name HA)
OR (resid 26 and name HA)
OR (resid 19 and name HA))
2.49996 0.799965 0.700035
assign ((resid 15 and name HB*))
((resid 14 and name HB*))
4.30081 2.60081 1.19919
assign ((resid 51 and name HB1))
((resid 4 and name HA))
3.50658 1.80658 1.99342
assign ((resid 43 and name HD+)
OR (resid 23 and name HB2))
((resid 39 and name HD+)
OR (resid 23 and name HD2*))
3.6079 1.9079 1.8921
assign ((resid 42 and name HE+))
((resid 42 and name HN))
3.50687 1.80687 1.99313
assign ((resid 45 and name HB*)
OR (resid 45 and name HG))
((resid 16 and name HB1)
OR (resid 16 and name HB1))
2.88938 1.18938 1.11062
assign ((resid 39 and name HB+))
((resid 38 and name HD+))
3.90389 2.20389 1.59611
assign ((resid 30 and name HG*)
OR (resid 30 and name HG*)
OR (resid 30 and name HD*))
((resid 29 and name HB1)
OR (resid 25 and name HB2)
OR (resid 29 and name HB1))
3.14664 1.44664 0.853359
assign ((resid 15 and name HG#)
OR (resid 15 and name HG#))
((resid 15 and name HE*)
OR (resid 21 and name HG*))
3.17395 1.47395 0.826054
!
! manually added 13-22
! 12/14/97
!
! manually removed; weak peak, poss. noise
! 12/15/97
!
!assign ((NOT ALL)
! OR (resid 13 and name HG*)
! OR (resid 13 and name HG*))
!((NOT ALL)
! OR (resid 22 and name HB*)
! OR (resid 47 and name HB1))
! 3.76868 2.06868 1.73132
assign ((resid 33 and name HD*)
OR (resid 26 and name HB1)
OR (resid 26 and name HB1)
OR (resid 50 and name HB*))
((resid 34 and name HN)
OR (resid 34 and name HN)
OR (resid 23 and name HN)
OR (resid 34 and name HN))
4.12646 2.42646 1.37354
assign ((resid 33 and name HD*))
((resid 52 and name HA))
3.76916 2.06916 1.73084
assign ((resid 1 and name HB*))
((resid 1 and name HN))
4.29717 2.59717 1.20283
assign ((resid 43 and name HB+)
OR (resid 46 and name HG+))
((resid 39 and name HE+)
OR (resid 46 and name HE2*))
3.48239 1.78239 0.767605
assign ((resid 5 and name HD*)
OR (resid 6 and name HD*))
((resid 7 and name HN)
OR (resid 7 and name HN))
3.76627 2.06627 1.73373
assign ((resid 5 and name HG#)
OR (resid 6 and name HG+))
((resid 6 and name HA)
OR (resid 6 and name HA))
3.22388 1.52388 0.776117
assign ((resid 5 and name HG*))
((resid 5 and name HN))
3.7634 2.0634 1.7366
assign ((resid 30 and name HG*)
OR (resid 30 and name HD*))
((resid 51 and name HE+)
OR (resid 51 and name HE+))
4.49317 2.79317 1.00683
assign ((resid 30 and name HG*)
OR (resid 30 and name HD*))
((resid 8 and name HA)
OR (resid 8 and name HA))
3.88685 2.18685 1.61315
assign ((resid 13 and name HG*)
OR (resid 27 and name HG+))
((resid 11 and name HN)
OR (resid 23 and name HD2#))
4.71791 3.01791 1.15709
assign ((resid 7 and name HG1*))
((resid 48 and name HB))
4.50992 2.80992 0.990085
assign ((resid 33 and name HG*))
((resid 52 and name HA))
3.65518 1.95518 1.84482
!
! manually added 4-53
! 12/14/97
!
assign ((resid 4 and name HB2)
OR (resid 23 and name HB2)
OR (resid 4 and name HB2))
((resid 53 and name HA)
OR (resid 22 and name HA)
OR (resid 3 and name HA))
2.62076 0.920762 1.37924
assign ((resid 26 and name HB2))
((resid 35 and name HA#))
2.91528 1.21528 1.08472
!
! manually added 33-23,28-23,33-23
! 12/14/97
!
! manually removed, T1 noise
! 12/15/97
!
!assign ((NOT ALL)
! OR (resid 33 and name HB#)
! OR (resid 28 and name HB*)
! OR (resid 33 and name HG#)
! OR (resid 27 and name HB2))
!((NOT ALL)
! OR (resid 23 and name HA)
! OR (resid 23 and name HA)
! OR (resid 23 and name HA)
! OR (resid 23 and name HA))
! 3.1712 1.4712 0.828802
!
! added 45 HG#
! see JEC.lab5, p 112
! also 27-23
!
assign ((resid 45 and name HB#)
OR (resid 45 and name HG#)
OR (resid 27 and name HD*))
((resid 13 and name HA)
OR (resid 13 and name HA)
OR (resid 23 and name HA))
3.46681 1.76681 0.783188
assign ((resid 12 and name HB*))
((resid 12 and name HD#))
3.37727 1.67727 0.87273
!
! manually added : 36-50, 36-38
! 12/10/97
! very weak, manually removed
! 12/15/97
!
!assign ((NOT ALL)
! OR (resid 21 and name HB#)
! OR (resid 36 and name HG+)
! OR (resid 36 and name HG+))
!((NOT ALL)
! OR (resid 24 and name HB*)
! OR (resid 50 and name HB#)
! OR (resid 38 and name HB#))
! 3.19625 1.49625 0.803752
assign ((resid 46 and name HA))
((resid 47 and name HN))
2.54305 0.843054 1.45695
assign ((resid 20 and name HA))
((resid 20 and name HN))
2.5277 0.827698 1.4723
assign ((resid 25 and name HA))
((resid 25 and name HN))
3.20053 1.50053 0.799466
assign ((resid 24 and name HD+))
((resid 25 and name HN))
3.70161 2.00161 1.79839
assign ((resid 38 and name HD+))
((resid 38 and name HN))
3.48073 1.78073 0.769269
assign ((resid 37 and name HN)
OR (resid 39 and name HN))
((resid 38 and name HN)
OR (resid 38 and name HN))
4.52018 2.82018 0.979823
assign ((resid 40 and name HA))
((resid 41 and name HN))
2.47808 0.778084 0.721916
assign ((resid 25 and name HA))
((resid 29 and name HN))
3.36773 1.66773 0.88227
assign ((resid 6 and name HA))
((resid 7 and name HN))
2.43687 0.73687 0.76313
assign ((resid 38 and name HA)
OR (resid 38 and name HA)
OR (resid 40 and name HA))
((resid 37 and name HN)
OR (resid 39 and name HN)
OR (resid 39 and name HN))
2.48198 0.78198 0.71802
assign ((resid 34 and name HA))
((resid 35 and name HN))
2.82419 1.12419 1.17581
assign ((resid 39 and name HD+))
((resid 45 and name HN))
3.54314 1.84314 1.95686
assign ((resid 44 and name HA))
((resid 45 and name HN))
2.41428 0.714279 0.785721
assign ((resid 4 and name HA))
((resid 4 and name HN))
2.91898 1.21898 1.08102
assign ((resid 3 and name HA))
((resid 4 and name HN))
2.96465 1.26465 1.03535
assign ((resid 2 and name HA)
OR (resid 2 and name HA))
((resid 3 and name HN)
OR (resid 2 and name HN))
2.54782 0.847821 1.45218
assign ((resid 25 and name HA))
((resid 28 and name HN))
3.06093 1.36093 0.939066
assign ((resid 34 and name HA))
((resid 34 and name HN))
2.88541 1.18541 1.11459
assign ((resid 16 and name HA))
((resid 18 and name HN))
3.00612 1.30612 0.993881
assign ((resid 38 and name HA))
((resid 38 and name HD+))
2.85507 1.15507 1.14493
assign ((resid 31 and name HA))
((resid 31 and name HD2))
3.90948 2.20948 1.59052
assign ((resid 30 and name HA))
((resid 31 and name HD2))
4.16407 2.46407 1.33593
assign ((resid 25 and name HA))
((resid 24 and name HD+))
3.24848 1.54848 0.75152
assign ((resid 54 and name HE+))
((resid 54 and name HD+))
2.28787 0.587873 0.712127
assign ((resid 31 and name HA))
((resid 31 and name HN))
2.45743 0.757429 0.742571
assign ((resid 38 and name HA))
((resid 39 and name HD+))
2.78474 1.08474 1.21526
assign ((resid 39 and name HB+)
OR (resid 26 and name HB2))
((resid 39 and name HD+)
OR (resid 23 and name HD2*))
2.36101 0.661015 0.838985
assign ((resid 25 and name HA)
OR (resid 25 and name HA))
((resid 8 and name HE+)
OR (resid 24 and name HE+))
2.81213 1.11213 1.18787
assign ((resid 39 and name HB+))
((resid 39 and name HE+))
3.00821 1.30821 0.991793
assign ((resid 31 and name HA))
((resid 30 and name HN))
3.56329 1.86329 1.93671
assign ((resid 30 and name HA))
((resid 30 and name HN))
2.96348 1.26348 1.03652
assign ((resid 50 and name HA))
((resid 51 and name HD+))
3.02539 1.32539 0.97461
assign ((resid 28 and name HN))
((resid 26 and name HN))
3.94824 2.24824 1.55176
assign ((resid 11 and name HD*))
((resid 47 and name HN))
4.33715 2.63715 1.16285
assign ((resid 37 and name HA))
((resid 47 and name HN))
4.41107 2.71107 1.08893
assign ((resid 9 and name HN))
((resid 8 and name HN))
4.56109 2.86109 0.938907
assign ((resid 43 and name HN))
((resid 41 and name HN))
4.50316 2.80316 0.996836
assign ((resid 6 and name HA))
((resid 6 and name HN))
3.41963 1.71963 0.830374
assign ((resid 39 and name HD+)
OR (resid 23 and name HD2*))
((resid 44 and name HN)
OR (resid 35 and name HN))
3.83484 2.13484 1.66516
assign ((resid 40 and name HN))
((resid 44 and name HN))
4.17583 2.47583 1.32417
assign ((resid 30 and name HA))
((resid 31 and name HE1))
4.59501 2.89501 0.90499
assign ((resid 30 and name HA))
((resid 31 and name HE1))
4.59501 2.89501 0.90499
assign ((resid 49 and name HA))
((resid 49 and name HN))
3.53691 1.83691 1.96309
assign ((resid 21 and name HB*))
((resid 22 and name HN))
3.44858 1.74858 0.801417
assign ((resid 43 and name HN))
((resid 40 and name HN))
5.22589 3.52589 0.5
assign ((resid 36 and name HN)
OR (resid 33 and name HN))
((resid 50 and name HN)
OR (resid 50 and name HN))
3.68403 1.98403 1.81597
assign ((resid 21 and name HG*)
OR (resid 49 and name HB#))
((resid 21 and name HN)
OR (resid 27 and name HN))
3.58188 1.88188 1.91812
assign ((resid 12 and name HD*))
((resid 11 and name HN))
3.91261 2.21261 1.58739
assign ((resid 16 and name HA))
((resid 17 and name HN))
2.83438 1.13438 1.16562
assign ((resid 4 and name HA))
((resid 51 and name HD+))
3.51067 1.81067 1.98933
assign ((resid 38 and name HB*))
((resid 38 and name HE+))
3.35026 1.65026 0.899743
!
! manually added 19-18
! 12/14/97
!
assign ((resid 19 and name HB+)
OR (resid 6 and name HG+))
((resid 18 and name HN)
OR (resid 51 and name HD+))
3.15338 1.45338 0.846617
assign ((resid 38 and name HB#))
((resid 38 and name HE+))
3.6832 1.9832 1.8168
assign ((resid 48 and name HA))
((resid 38 and name HD+))
4.07254 2.37254 1.42746
assign ((resid 31 and name HN))
((resid 31 and name HD2))
3.25553 1.55553 0.994469
assign ((resid 28 and name HA))
((resid 31 and name HD2))
4.22642 2.52642 1.27358
assign ((resid 10 and name HD2#))
((resid 10 and name HN))
4.97447 3.27447 0.900534
assign ((resid 44 and name HA))
((resid 39 and name HD+))
3.03345 1.33345 0.966548
assign ((resid 8 and name HB#)
OR (resid 52 and name HB2))
((resid 8 and name HE+)
OR (resid 54 and name HE+))
3.67545 1.97545 1.82455
assign ((resid 30 and name HE+))
((resid 8 and name HE+))
3.35451 1.65451 0.895488
assign ((resid 9 and name HG+))
((resid 8 and name HE+))
3.52107 1.82107 1.97893
assign ((resid 39 and name HE+))
((resid 39 and name HN))
3.70589 2.00589 1.79411
assign ((resid 43 and name HA))
((resid 39 and name HE+))
3.72069 2.02069 1.77931
assign ((resid 25 and name HA))
((resid 26 and name HN))
3.82512 2.12512 1.67488
assign ((resid 46 and name HB*))
((resid 38 and name HN))
4.04101 2.34101 1.45899
assign ((resid 40 and name HN))
((resid 41 and name HN))
4.26764 2.56764 1.23236
assign ((resid 49 and name HA)
OR (resid 49 and name HA))
((resid 35 and name HN)
OR (resid 48 and name HN))
4.31186 2.61186 1.18814
assign ((resid 49 and name HN))
((resid 6 and name HN))
4.02015 2.32015 1.47985
assign ((resid 46 and name HN)
OR (resid 49 and name HN))
((resid 47 and name HN)
OR (resid 8 and name HN))
3.6787 1.9787 1.8213
assign ((resid 37 and name HA))
((resid 46 and name HN))
3.85824 2.15824 1.64176
assign ((resid 11 and name HE*)
OR (resid 11 and name HE*))
((resid 15 and name HN)
OR (resid 16 and name HN))
3.84253 2.14253 1.65747
assign ((resid 27 and name HN)
OR (resid 21 and name HN))
((resid 23 and name HN)
OR (resid 23 and name HN))
5.10335 3.40335 0.5
assign ((resid 24 and name HD+)
OR (resid 24 and name HD+))
((resid 27 and name HN)
OR (resid 21 and name HN))
3.49136 1.79136 0.758639
assign ((resid 17 and name HG#)
OR (resid 21 and name HB*))
((resid 18 and name HN)
OR (resid 18 and name HN))
3.4588 1.7588 0.791196
assign ((resid 51 and name HD+))
((resid 52 and name HN))
3.83648 2.13648 1.66352
!
! manually added 12-20
! 12/14/97
!
! manually removed, weak peak, maybe noise
! 12/15/97
!
!assign ((NOT ALL)
! OR (resid 12 and name HD#)
! OR (resid 52 and name HB1))
!((NOT ALL)
! OR (resid 20 and name HD2*)
! OR (resid 54 and name HD+))
! 4.37989 2.67989 1.12011
assign ((resid 8 and name HE+))
((resid 8 and name HD+))
1.61838 -0.0616246 0.601625
assign ((resid 28 and name HG))
((resid 24 and name HE+))
3.89106 2.19106 1.60894
assign ((resid 54 and name HB#))
((resid 54 and name HE+))
3.39368 1.69368 0.856321
!
! check for 8-29, 10/9/97
!
assign ((resid 8 and name HE+)
OR (resid 24 and name HE+))
((resid 29 and name HN)
OR (resid 29 and name HN))
3.84865 2.14865 1.65135
assign ((resid 12 and name HD#)
OR (resid 52 and name HB1))
((resid 8 and name HE+)
OR (resid 54 and name HE+))
3.80358 2.10358 3.47642
assign ((resid 46 and name HB*))
((resid 46 and name HE2*))
3.85202 2.15202 1.64798
assign ((resid 21 and name HE2*))
((resid 25 and name HN))
4.1808 2.4808 1.3192
assign ((resid 36 and name HA)
OR (resid 36 and name HA))
((resid 35 and name HN)
OR (resid 48 and name HN))
4.02243 2.32243 1.47757
assign ((resid 39 and name HD+))
((resid 46 and name HN))
4.08684 2.38684 1.41316
assign ((resid 49 and name HB*)
OR (resid 49 and name HB*))
((resid 32 and name HN)
OR (resid 27 and name HN))
4.11385 2.41385 1.38615
assign ((resid 31 and name HA)
OR (resid 34 and name HA))
((resid 32 and name HN)
OR (resid 27 and name HN))
3.92595 2.22595 1.57405
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