NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
547957 |
2lx0   |
18655 | cing | 1-original | 2 | XPLOR/CNS | distance | NOE | ambi |
! Ambiguous NOEs
assign ((resid 23 and name HE*) or (resid 26 and name HE*))
((resid 23 and name HD*) or (resid 26 and name HZ))
2.300 0.500 0.500 ! lengthened - calc dist 1.508
assign ((resid 23 and name HD*) or (resid 26 and name HZ))
((resid 23 and name HE*) or (resid 26 and name HE*))
2.300 0.500 0.500 ! lengthened - calc dist 1.585
assign ((resid 14 and name HB*) or (resid 16 and name HG))
((resid 14 and name HN) or (resid 16 and name HN))
2.300 0.500 0.500 ! no changes - calc dist 2.291
assign ((resid 14 and name HN) or (resid 16 and name HN))
((resid 14 and name HB*) or (resid 16 and name HG))
2.300 0.500 0.500 ! no changes - calc dist 2.336
assign ((resid 25 and name HD**) or (resid 29 and name HD**))
((resid 28 and name HD*))
2.900 1.100 1.100 ! incr to 4.0 after round 9. (58 viol avg 0.184)
assign ((resid 16 and name HA) or (resid 19 and name HA))
((resid 16 and name HN) or (resid 19 and name HN))
2.300 0.500 0.500 ! no changes - calc dist 2.534
assign ((resid 25 and name HD**) or (resid 29 and name HD**))
((resid 21 and name HE*) or (resid 26 and name HZ))
2.900 1.100 1.100 ! incr to 4.0 after round 1. (67 viol avg 1.237)
assign ((resid 16 and name HN) or (resid 19 and name HN))
((resid 16 and name HA) or (resid 19 and name HA))
2.300 0.500 0.500 ! no changes - calc dist 2.618
assign ((resid 28 and name HD*))
((resid 25 and name HD**) or (resid 29 and name HD**))
2.900 1.100 1.100 ! incr to 4.0 after round 9. (58 viol avg 0.184)
assign ((resid 25 and name HD**) or (resid 29 and name HD**))
((resid 28 and name HE*))
2.300 0.500 0.500 ! no changes - calc dist 2.674
assign ((resid 8 and name HG**) or (resid 9 and name HG1*))
((resid 5 and name HA))
2.300 0.500 0.500 ! no changes - calc dist 2.720
assign ((resid 18 and name HA) or (resid 23 and name HA))
((resid 18 and name HD*) or (resid 23 and name HD*))
2.300 0.500 0.500 ! no changes - calc dist 2.730
assign ((resid 5 and name HA))
((resid 8 and name HG**) or (resid 9 and name HG1*))
2.300 0.500 0.500 ! no changes - calc dist 2.776
assign ((resid 21 and name HE*) or (resid 26 and name HZ))
((resid 25 and name HD**) or (resid 29 and name HD**))
2.900 1.100 1.100 ! no changes - calc dist 2.847
assign ((resid 14 and name HN) or (resid 16 and name HN))
((resid 13 and name HG**) or (resid 17 and name HG2*))
2.900 1.100 1.100 ! no changes - calc dist 2.853
assign ((resid 31 and name HE*) or (resid 32 and name HE*))
((resid 31 and name HD*) or (resid 32 and name HD*))
2.900 1.100 1.100 ! no changes - calc dist 2.883
assign ((resid 26 and name HA) or (resid 30 and name HA))
((resid 26 and name HD*))
2.900 1.100 1.100 ! no changes - calc dist 2.902
assign ((resid 31 and name HD*) or (resid 32 and name HD*))
((resid 31 and name HE*) or (resid 32 and name HE*))
2.900 1.100 1.100 ! no changes - calc dist 2.922
assign ((resid 15 and name HN))
((resid 14 and name HN) or (resid 16 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 2.997
assign ((resid 9 and name HN) or (resid 11 and name HN))
((resid 10 and name HN) or (resid 12 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 2.997
assign ((resid 25 and name HD**))
((resid 21 and name HD*) or (resid 24 and name HD1))
2.900 1.100 1.100 ! no changes - calc dist 3.012
assign ((resid 9 and name HN) or (resid 11 and name HN))
((resid 10 and name HB*))
2.900 1.100 1.100 ! no changes - calc dist 3.012
assign ((resid 10 and name HN))
((resid 9 and name HG1*) or (resid 13 and name HG**))
2.900 1.100 1.100 ! no changes - calc dist 3.035
assign ((resid 10 and name HN) or (resid 12 and name HN))
((resid 9 and name HN) or (resid 11 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.043
assign ((resid 13 and name HG**) or (resid 17 and name HG2*))
((resid 14 and name HN) or (resid 16 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.058
assign ((resid 10 and name HB*))
((resid 9 and name HG1*) or (resid 13 and name HG**))
2.900 1.100 1.100 ! no changes - calc dist 3.083
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 12 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.099
assign ((resid 14 and name HN) or (resid 16 and name HN))
((resid 15 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.099
assign ((resid 9 and name HD1*))
((resid 5 and name HG2*) or (resid 12 and name HD**))
3.400 1.600 1.600 ! incr to 5.0 after round 5. (94 viol avg 0.367)
assign ((resid 14 and name HN) or (resid 16 and name HN) or (resid 19 and name HN) or (resid 20 and name HN))
((resid 18 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.108
assign ((resid 12 and name HD**))
((resid 8 and name HA) or (resid 9 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.134
assign ((resid 12 and name HA) or (resid 32 and name HA))
((resid 12 and name HG) or (resid 32 and name HB*))
2.900 1.100 1.100 ! no changes - calc dist 3.134
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 12 and name HD**))
2.900 1.100 1.100 ! no changes - calc dist 3.152
assign ((resid 15 and name HG))
((resid 16 and name HN) or (resid 19 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.152
assign ((resid 12 and name HN))
((resid 8 and name HA) or (resid 9 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.161
assign ((resid 10 and name HB*))
((resid 9 and name HN) or (resid 11 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.209
assign ((resid 12 and name HG) or (resid 32 and name HB*))
((resid 12 and name HA) or (resid 32 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.219
assign ((resid 9 and name HG1*) or (resid 13 and name HG**))
((resid 10 and name HB*))
2.900 1.100 1.100 ! no changes - calc dist 3.219
assign ((resid 18 and name HN))
((resid 14 and name HN) or (resid 16 and name HN) or (resid 19 and name HN) or (resid 20 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.260
assign ((resid 28 and name HE*))
((resid 25 and name HD**) or (resid 29 and name HD**))
2.900 1.100 1.100 ! no changes - calc dist 3.270
assign ((resid 21 and name HD*) or (resid 24 and name HD1))
((resid 25 and name HD**))
2.900 1.100 1.100 ! no changes - calc dist 3.270
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 10 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.281
assign ((resid 10 and name HN))
((resid 8 and name HA) or (resid 9 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.292
assign ((resid 25 and name HD**))
((resid 21 and name HZ) or (resid 24 and name HE3))
2.900 1.100 1.100 ! no changes - calc dist 3.292
assign ((resid 14 and name HN) or (resid 16 and name HN))
((resid 15 and name HD**))
2.900 1.100 1.100 ! no changes - calc dist 3.292
assign ((resid 16 and name HN) or (resid 19 and name HN) or (resid 20 and name HN))
((resid 17 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.338
assign ((resid 26 and name HD*))
((resid 26 and name HA) or (resid 30 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.350
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 5 and name HG2*) or (resid 12 and name HD**))
2.900 1.100 1.100 ! no changes - calc dist 3.362
assign ((resid 15 and name HA))
((resid 14 and name HN) or (resid 16 and name HN) or (resid 19 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.374
assign ((resid 14 and name HN) or (resid 16 and name HN))
((resid 13 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.412
assign ((resid 13 and name HA))
((resid 14 and name HN) or (resid 16 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.425
assign ((resid 15 and name HD**))
((resid 14 and name HN) or (resid 16 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.438
assign ((resid 19 and name HN) or (resid 20 and name HN))
((resid 21 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.452
assign ((resid 16 and name HA) or (resid 19 and name HA))
((resid 18 and name HN))
3.400 1.600 1.600 ! incr to 5.0 after round 6. (95 viol avg 0.302)
assign ((resid 21 and name HN))
((resid 19 and name HN) or (resid 20 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.480
assign ((resid 14 and name HN) or (resid 16 and name HN) or (resid 19 and name HN))
((resid 15 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.480
assign ((resid 7 and name HA) or (resid 10 and name HA))
((resid 9 and name HN) or (resid 11 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.494
assign ((resid 17 and name HN))
((resid 14 and name HN) or (resid 16 and name HN) or (resid 19 and name HN) or (resid 20 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.509
assign ((resid 14 and name HN) or (resid 16 and name HN) or (resid 19 and name HN) or (resid 20 and name HN))
((resid 17 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.524
assign ((resid 12 and name HB*))
((resid 8 and name HA) or (resid 9 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.555
assign ((resid 8 and name HG**) or (resid 9 and name HG1*))
((resid 5 and name HD1*))
2.900 1.100 1.100 ! no changes - calc dist 3.571
assign ((resid 21 and name HZ) or (resid 24 and name HE3))
((resid 25 and name HD**))
2.900 1.100 1.100 ! no changes - calc dist 3.571
assign ((resid 18 and name HN))
((resid 16 and name HA) or (resid 19 and name HA))
3.400 1.600 1.600 ! incr to 5.0 after round 6. (95 viol avg 0.302)
assign ((resid 25 and name HA))
((resid 21 and name HZ) or (resid 24 and name HE3))
2.900 1.100 1.100 ! no changes - calc dist 3.587
assign ((resid 13 and name HA))
((resid 14 and name HB*) or (resid 16 and name HG))
2.900 1.100 1.100 ! no changes - calc dist 3.603
assign ((resid 17 and name HA))
((resid 16 and name HN) or (resid 19 and name HN) or (resid 20 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.603
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 12 and name HB*))
2.900 1.100 1.100 ! no changes - calc dist 3.620
assign ((resid 1 and name HD*) or (resid 2 and name HD*))
((resid 1 and name HE*) or (resid 2 and name HE*))
2.900 1.100 1.100 ! no changes - calc dist 3.620
assign ((resid 20 and name HB*))
((resid 21 and name HD*) or (resid 24 and name HD1))
2.900 1.100 1.100 ! no changes - calc dist 3.655
assign ((resid 8 and name HG**) or (resid 9 and name HG1*))
((resid 5 and name HB))
2.900 1.100 1.100 ! no changes - calc dist 3.673
assign ((resid 5 and name HG1*))
((resid 8 and name HG**) or (resid 9 and name HG1*))
3.400 1.600 1.600 ! incr to 5.0 after round 9. (99 viol avg 0.251)
assign ((resid 29 and name HB*) or (resid 30 and name HB*))
((resid 28 and name HD*) or (resid 31 and name HZ*))
2.900 1.100 1.100 ! no changes - calc dist 3.692
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 5 and name HA))
3.400 1.600 1.600 ! incr to 5.0 after round 3. (50 viol avg 0.519)
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 5 and name HA))
3.400 1.600 1.600 ! incr to 5.0 after round 3. (50 viol avg 0.519)
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 5 and name HA))
3.400 1.600 1.600 ! incr to 5.0 after round 3. (50 viol avg 0.519)
assign ((resid 12 and name HB*))
((resid 8 and name HA) or (resid 9 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.730
assign ((resid 14 and name HN) or (resid 19 and name HN) or (resid 20 and name HN))
((resid 18 and name HD*) or (resid 21 and name H))
2.900 1.100 1.100 ! no changes - calc dist 3.750
assign ((resid 12 and name HD**))
((resid 9 and name HN) or (resid 11 and name HN))
3.400 1.600 1.600 ! incr to 5.0 after round 7. (50 viol avg 0.224)
assign ((resid 24 and name HA) or (resid 26 and name HA))
((resid 27 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.792
assign ((resid 12 and name HA) or (resid 20 and name HA))
((resid 13 and name HN) or (resid 24 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.792
assign ((resid 18 and name HA))
((resid 19 and name HN) or (resid 20 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.792
assign ((resid 4 and name HG2*))
((resid 3 and name HE1) or (resid 6 and name HD1))
2.900 1.100 1.100 ! no changes - calc dist 3.835
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 12 and name HB*))
2.900 1.100 1.100 ! no changes - calc dist 3.881
assign ((resid 25 and name HN))
((resid 21 and name HZ) or (resid 24 and name HE3))
2.900 1.100 1.100 ! no changes - calc dist 3.881
assign ((resid 21 and name HZ) or (resid 24 and name HE3))
((resid 25 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.881
assign ((resid 14 and name HN) or (resid 16 and name HN))
((resid 13 and name HB))
2.900 1.100 1.100 ! no changes - calc dist 3.881
assign ((resid 5 and name HD1*))
((resid 8 and name HG**) or (resid 9 and name HG1*))
2.900 1.100 1.100 ! no changes - calc dist 3.905
assign ((resid 17 and name HB))
((resid 14 and name HN) or (resid 16 and name HN) or (resid 19 and name HN) or (resid 20 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.930
assign ((resid 22 and name HA*))
((resid 19 and name HN) or (resid 20 and name HN))
3.400 1.600 1.600 ! incr to 5.0 after round 9. (61 viol avg 0.352)
assign ((resid 26 and name HA) or (resid 30 and name HA))
((resid 29 and name HN))
2.900 1.100 1.100 ! no changes - calc dist 3.956
assign ((resid 13 and name HN) or (resid 24 and name HN))
((resid 12 and name HA) or (resid 20 and name HA))
2.900 1.100 1.100 ! no changes - calc dist 3.982
assign ((resid 21 and name HD*) or (resid 24 and name HD1))
((resid 20 and name HB*))
2.900 1.100 1.100 ! no changes - calc dist 3.982
assign ((resid 27 and name HN))
((resid 24 and name HA) or (resid 26 and name HA))
3.400 1.600 1.600 ! no changes - calc dist 4.010
assign ((resid 13 and name HB))
((resid 14 and name HB*) or (resid 16 and name HG))
3.400 1.600 1.600 ! no changes - calc dist 4.038
assign ((resid 13 and name HB))
((resid 14 and name HB*) or (resid 16 and name HG))
3.400 1.600 1.600 ! no changes - calc dist 4.038
assign ((resid 13 and name HB))
((resid 14 and name HB*) or (resid 16 and name HG))
3.400 1.600 1.600 ! no changes - calc dist 4.038
assign ((resid 19 and name HN) or (resid 20 and name HN))
((resid 22 and name HA*))
3.400 1.600 1.600 ! no changes - calc dist 4.038
assign ((resid 27 and name HG*))
((resid 23 and name HD*) or (resid 26 and name HZ))
3.400 1.600 1.600 ! no changes - calc dist 4.038
assign ((resid 5 and name HA))
((resid 8 and name HA) or (resid 9 and name HA))
3.400 1.600 1.600 ! no changes - calc dist 4.067
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 12 and name HA))
3.400 1.600 1.600 ! no changes - calc dist 4.067
assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 12 and name HG))
3.400 1.600 1.600 ! no changes - calc dist 4.067
assign ((resid 12 and name HA))
((resid 8 and name HA) or (resid 9 and name HA))
3.400 1.600 1.600 ! no changes - calc dist 4.129
assign ((resid 21 and name HZ) or (resid 24 and name HE3))
((resid 25 and name HN))
3.400 1.600 1.600 ! no changes - calc dist 4.129
assign ((resid 24 and name HA) or (resid 26 and name HA))
((resid 27 and name HB*))
3.400 1.600 1.600 ! no changes - calc dist 4.161
assign ((resid 18 and name HD*) or (resid 23 and name HD*))
((resid 18 and name HA) or (resid 23 and name HA))
3.400 1.600 1.600 ! no changes - calc dist 4.161
assign ((resid 24 and name HA) or (resid 26 and name HA))
((resid 27 and name HG*))
3.400 1.600 1.600 ! no changes - calc dist 4.195
assign ((resid 29 and name HN))
((resid 26 and name HA) or (resid 30 and name HA))
3.400 1.600 1.600 ! no changes - calc dist 4.195
assign ((resid 27 and name HG*))
((resid 24 and name HA) or (resid 26 and name HA))
3.400 1.600 1.600 ! no changes - calc dist 4.230
assign ((resid 18 and name HA) or (resid 23 and name HA))
((resid 22 and name HN))
3.400 1.600 1.600 ! no changes - calc dist 4.230
assign ((resid 18 and name HD*) or (resid 21 and name HE*))
((resid 14 and name HN) or (resid 19 and name HN) or (resid 20 and name HN))
3.400 1.600 1.600 ! no changes - calc dist 4.230
assign ((resid 29 and name HB*) or (resid 30 and name HB*))
((resid 28 and name HE*))
3.400 1.600 1.600 ! no changes - calc dist 4.267
assign ((resid 25 and name HG) or (resid 31 and name HD*))
((resid 29 and name HB*) or (resid 30 and name HB*))
3.400 1.600 1.600 ! no changes - calc dist 4.267
assign ((resid 12 and name HB*))
((resid 9 and name HN) or (resid 11 and name HN))
3.400 1.600 1.600 ! no changes - calc dist 4.267
assign ((resid 27 and name HB*))
((resid 24 and name HA) or (resid 26 and name HA))
3.400 1.600 1.600 ! no changes - calc dist 4.267
assign ((resid 29 and name HB*) or (resid 30 and name HB*))
((resid 25 and name HG) or (resid 31 and name HD*))
3.400 1.600 1.600 ! no changes - calc dist 4.305
assign ((resid 15 and name HG) or (resid 25 and name HB*))
((resid 18 and name HD*) or (resid 21 and name HE*) or (resid 26 and name HZ))
3.400 1.600 1.600 ! no changes - calc dist 4.346
assign ((resid 3 and name HB*))
((resid 8 and name HG**) or (resid 9 and name HG1*))
3.400 1.600 1.600 ! no changes - calc dist 4.346
assign ((resid 22 and name HA*))
((resid 18 and name HD*) or (resid 23 and name HD*))
3.400 1.600 1.600 ! no changes - calc dist 4.346
assign ((resid 28 and name HD*) or (resid 31 and name HZ*))
((resid 29 and name HB*) or (resid 30 and name HB*))
3.400 1.600 1.600 ! no changes - calc dist 4.432
assign ((resid 25 and name HG) or (resid 31 and name HD*))
((resid 28 and name HE*))
3.400 1.600 1.600 ! no changes - calc dist 4.478
assign ((resid 14 and name HB*) or (resid 16 and name HG))
((resid 13 and name HB))
3.400 1.600 1.600 ! no changes - calc dist 4.478
assign ((resid 19 and name HN) or (resid 20 and name HN))
((resid 21 and name HD*) or (resid 24 and name HD1))
3.400 1.600 1.600 ! no changes - calc dist 4.527
assign ((resid 12 and name HB*))
((resid 9 and name HN) or (resid 11 and name HN))
3.400 1.600 1.600 ! no changes - calc dist 4.527
assign ((resid 12 and name HA))
((resid 9 and name HN) or (resid 11 and name HN))
3.400 1.600 1.600 ! no changes - calc dist 4.527
assign ((resid 9 and name HD1*))
((resid 5 and name HB) or (resid 12 and name HB*))
3.400 1.600 1.600 ! no changes - calc dist 4.579
assign ((resid 8 and name HG**) or (resid 9 and name HG1*))
((resid 6 and name HE3))
3.400 1.600 1.600 ! no changes - calc dist 4.634
assign ((resid 25 and name HG))
((resid 21 and name HZ) or (resid 24 and name HE3))
3.400 1.600 1.600 ! no changes - calc dist 4.634
assign ((resid 19 and name HN) or (resid 20 and name HN))
((resid 18 and name HA))
3.400 1.600 1.600 ! no changes - calc dist 4.634
assign ((resid 3 and name HB*))
((resid 8 and name HG**) or (resid 9 and name HG1*))
3.400 1.600 1.600 ! no changes - calc dist 4.634
assign ((resid 14 and name HN) or (resid 16 and name HN) or (resid 19 and name HN) or (resid 20 and name HN))
((resid 17 and name HB))
3.400 1.600 1.600 ! no changes - calc dist 4.634
assign ((resid 8 and name HG**) or (resid 9 and name HG1*))
((resid 3 and name HB*))
3.400 1.600 1.600 ! no changes - calc dist 4.692
assign ((resid 9 and name HN) or (resid 11 and name HN))
((resid 12 and name HA))
3.400 1.600 1.600 ! no changes - calc dist 4.692
assign ((resid 23 and name HD*) or (resid 26 and name HZ))
((resid 27 and name HG*))
3.400 1.600 1.600 ! no changes - calc dist 4.692
assign ((resid 25 and name HG))
((resid 21 and name HD*) or (resid 24 and name HD1))
3.900 2.100 2.100 ! incr to 6.0 after round 1. (54 viol avg 0.714)
assign ((resid 14 and name HN) or (resid 19 and name HN))
((resid 18 and name HE*))
3.900 2.100 2.100 ! incr to 6.0 after round 1. (90 viol avg 0.794)
assign ((resid 17 and name HB))
((resid 18 and name HD*) or (resid 21 and name HE*))
3.900 2.100 2.100 ! incr to 6.0 after round 1. (91 viol avg 0.875)
assign ((resid 18 and name HA) or (resid 23 and name HA))
((resid 22 and name HA*))
3.400 1.600 1.600 ! no changes - calc dist 4.821
assign ((resid 8 and name HG**) or (resid 9 and name HG1*))
((resid 3 and name HB*))
3.400 1.600 1.600 ! no changes - calc dist 4.893
assign ((resid 17 and name HA))
((resid 18 and name HD*) or (resid 21 and name HE*))
3.400 1.600 1.600 ! no changes - calc dist 4.893
assign ((resid 8 and name HG**) or (resid 9 and name HG1*))
((resid 6 and name HN))
3.400 1.600 1.600 ! no changes - calc dist 4.971
assign ((resid 25 and name HD**) or (resid 29 and name HD**))
((resid 27 and name HN))
3.900 2.100 2.100 ! incr to 6.0 after round 4. (43 viol avg 0.518)
assign ((resid 5 and name HN))
((resid 8 and name HG**) or (resid 9 and name HG1*))
3.400 1.600 1.600 ! no changes - calc dist 4.971
! assign ((resid 8 and name HG**) or (resid 9 and name HG1*))
((resid 6 and name HD1))
3.900 2.100 2.100 ! could be commented out due to major violation after round 1
assign ((resid 27 and name HN))
((resid 25 and name HD**) or (resid 29 and name HD**))
3.900 2.100 2.100 ! no changes - calc dist 5.055
assign ((resid 21 and name HZ) or (resid 24 and name HE3))
((resid 25 and name HG))
3.900 2.100 2.100 ! no changes - calc dist 5.055
assign ((resid 18 and name HD*) or (resid 21 and name HE*) or (resid 26 and name HZ))
((resid 15 and name HG) or (resid 25 and name HB*))
3.900 2.100 2.100 ! no changes - calc dist 5.055
assign ((resid 28 and name HB*))
((resid 24 and name HA) or (resid 26 and name HA))
3.900 2.100 2.100 ! no changes - calc dist 5.147
assign ((resid 8 and name HG**) or (resid 9 and name HG1*))
((resid 5 and name HN))
3.900 2.100 2.100 ! no changes - calc dist 5.147
assign ((resid 27 and name HN))
((resid 23 and name HD*) or (resid 26 and name HZ))
3.900 2.100 2.100 ! no changes - calc dist 5.147
assign ((resid 27 and name HG*))
((resid 29 and name HB*) or (resid 30 and name HB*))
3.900 2.100 2.100 ! no changes - calc dist 5.147
assign ((resid 27 and name HE*))
((resid 23 and name HD*) or (resid 26 and name HZ))
3.900 2.100 2.100 ! no changes - calc dist 5.147
! assign ((resid 26 and name HA) or (resid 30 and name HA))
((resid 28 and name HE*))
3.900 2.100 2.100 ! could be commented out due to major violation after round 1
assign ((resid 23 and name HD*) or (resid 26 and name HZ))
((resid 27 and name HN))
3.900 2.100 2.100 ! no changes - calc dist 5.147
assign ((resid 23 and name HD*) or (resid 26 and name HZ))
((resid 27 and name HB*))
3.900 2.100 2.100 ! no changes - calc dist 5.147
! assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 6 and name HE3))
3.900 2.100 2.100 ! could be commented out due to major violation after round 2
assign ((resid 8 and name HG**) or (resid 9 and name HG1*))
((resid 3 and name HD2))
3.900 2.100 2.100 ! no changes - calc dist 5.249
assign ((resid 4 and name HA))
((resid 8 and name HG**) or (resid 9 and name HG1*))
3.900 2.100 2.100 ! no changes - calc dist 5.249
assign ((resid 27 and name HE*))
((resid 23 and name HD*) or (resid 26 and name HZ))
3.900 2.100 2.100 ! no changes - calc dist 5.249
assign ((resid 28 and name HE*))
((resid 25 and name HG) or (resid 31 and name HD*))
3.900 2.100 2.100 ! no changes - calc dist 5.362
assign ((resid 24 and name HN))
((resid 23 and name HE*) or (resid 27 and name HZ*))
3.900 2.100 2.100 ! no changes - calc dist 5.362
! assign ((resid 6 and name HE3))
((resid 8 and name HA) or (resid 9 and name HA))
3.900 2.100 2.100 ! could be commented out due to major violation after round 2
assign ((resid 28 and name HB*))
((resid 24 and name HA) or (resid 26 and name HA))
3.900 2.100 2.100 ! no changes - calc dist 5.489
assign ((resid 3 and name HD2))
((resid 8 and name HG**) or (resid 9 and name HG1*))
3.900 2.100 2.100 ! no changes - calc dist 5.489
! assign ((resid 3 and name HA))
((resid 8 and name HG**) or (resid 9 and name HG1*))
3.900 2.100 2.100 ! could be commented out due to major violation after round 11
assign ((resid 18 and name HE*))
((resid 14 and name HN) or (resid 19 and name HN))
3.900 2.100 2.100 ! no changes - calc dist 5.634
! assign ((resid 6 and name HN))
((resid 8 and name HA) or (resid 9 and name HA))
3.900 2.100 2.100 ! could be commented out due to major violation after round 9
assign ((resid 28 and name HE*))
((resid 29 and name HB*) or (resid 30 and name HB*))
3.900 2.100 2.100 ! no changes - calc dist 5.802
assign ((resid 24 and name HA) or (resid 26 and name HA))
((resid 28 and name HB*))
3.900 2.100 2.100 ! no changes - calc dist 5.802
assign ((resid 29 and name HB*) or (resid 30 and name HB*))
((resid 28 and name HB*))
3.900 2.100 2.100 ! no changes - calc dist 5.802
! assign ((resid 8 and name HA) or (resid 9 and name HA))
((resid 6 and name HN))
3.900 2.100 2.100 ! could be commented out due to major violation after round 9
assign ((resid 28 and name HB*))
((resid 29 and name HB*) or (resid 30 and name HB*))
3.900 2.100 2.100 ! shortened - calc dist 6.000
assign ((resid 24 and name HA) or (resid 26 and name HA))
((resid 28 and name HB*))
3.900 2.100 2.100 ! shortened - calc dist 6.000
assign ((resid 23 and name HE*) or (resid 27 and name HZ*))
((resid 24 and name HN))
3.900 2.100 2.100 ! shortened - calc dist 6.000
! assign ((resid 26 and name HN))
((resid 20 and name HA))
3.900 2.100 2.100 ! incr to 6.0 after round 1. (63 viol avg 0.984) ! not like an ambiguous noe
! assign ((resid 20 and name HA))
((resid 26 and name HN))
3.900 2.100 2.100 ! incr to 6.0 after round 1. (63 viol avg 0.984) ! not like an ambiguous noe
! assign ((resid 26 and name HB*))
((resid 20 and name HA))
3.900 2.100 2.100 ! could be commented out due to major violation after round 1
! assign ((resid 29 and name HB*))
((resid 23 and name HB*))
3.900 2.100 2.100 ! could be commented out due to major violation after round 1
! assign ((resid 31 and name HN))
((resid 25 and name HB*))
3.900 2.100 2.100 ! could be commented out due to major violation after round 1
! assign ((resid 25 and name HB*))
((resid 31 and name HN))
3.900 2.100 2.100 ! could be commented out due to major violation after round 1
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