NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
575276 |
2mns   |
19902 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
! Autogenerated using SparkyNOEcal5.tcl from Sparky peak list: ! P15_ALPS_DPC_NOE_200ms.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 0 ============ ! =========== Intraresidue contacts to residue 1 ============ assign (resid 1 and name HB*) (resid 1 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 1.997 assign (resid 1 and name HB*) (resid 1 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.001 assign (resid 1 and name HG) (resid 1 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.017 assign (resid 1 and name HG) (resid 1 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.320 assign (resid 1 and name HG) (resid 1 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.504 assign (resid 1 and name HB*) (resid 1 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 18. (11 viol avg 0.180) assign (resid 1 and name HD**) (resid 1 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.594 assign (resid 1 and name HB*) (resid 1 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 18. (11 viol avg 0.180) assign (resid 1 and name HD**) (resid 1 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.701 assign (resid 1 and name HA) (resid 1 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.703 assign (resid 1 and name HD**) (resid 1 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.705 assign (resid 1 and name HD**) (resid 1 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.738 assign (resid 1 and name HG) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.814 assign (resid 1 and name HA) (resid 1 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.833 assign (resid 1 and name HA) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.952 assign (resid 1 and name HN) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.975 assign (resid 1 and name HN) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.983 assign (resid 1 and name HB*) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.004 assign (resid 1 and name HB*) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.067 assign (resid 1 and name HA) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.086 assign (resid 1 and name HG) (resid 1 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.092 assign (resid 1 and name HN) (resid 1 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 3.213 assign (resid 1 and name HN) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.339 assign (resid 1 and name HD**) (resid 1 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.583 assign (resid 1 and name HD**) (resid 1 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.654 assign (resid 1 and name HN) (resid 1 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.737 assign (resid 1 and name HN) (resid 1 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.901 ! =========== Intraresidue contacts to residue 2 ============ assign (resid 2 and name HA*) (resid 2 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.291 assign (resid 2 and name HN) (resid 2 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.359 ! =========== Intraresidue contacts to residue 3 ============ ! assign (resid 3 and name HB*) (resid 3 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 3 and name HB*) (resid 3 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.283 assign (resid 3 and name HB*) (resid 3 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.420 assign (resid 3 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (32 viol avg 0.482) assign (resid 3 and name HA) (resid 3 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.594 assign (resid 3 and name HG) (resid 3 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 8. (39 viol avg 0.286) assign (resid 3 and name HA) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.800 assign (resid 3 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.839 assign (resid 3 and name HN) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.882 assign (resid 3 and name HA) (resid 3 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 2.885 assign (resid 3 and name HA) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.948 assign (resid 3 and name HN) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.039 assign (resid 3 and name HA) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.072 assign (resid 3 and name HD**) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.200 assign (resid 3 and name HB*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.261 assign (resid 3 and name HN) (resid 3 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.261 assign (resid 3 and name HD**) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.339 assign (resid 3 and name HB*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.383 assign (resid 3 and name HA) (resid 3 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 3.383 assign (resid 3 and name HD**) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.402 assign (resid 3 and name HD**) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.442 assign (resid 3 and name HN) (resid 3 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.485 assign (resid 3 and name HN) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.496 assign (resid 3 and name HG) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.901 ! =========== Intraresidue contacts to residue 4 ============ ! assign (resid 4 and name HB*) (resid 4 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 4 and name HB*) (resid 4 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 4 and name HB*) (resid 4 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.222 assign (resid 4 and name HB*) (resid 4 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.338 assign (resid 4 and name HB*) (resid 4 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.451 assign (resid 4 and name HA) (resid 4 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.466 assign (resid 4 and name HG) (resid 4 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.605 assign (resid 4 and name HN) (resid 4 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.619 assign (resid 4 and name HB*) (resid 4 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.699 assign (resid 4 and name HG) (resid 4 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.718 assign (resid 4 and name HA) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (44 viol avg 0.147) assign (resid 4 and name HN) (resid 4 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.792 assign (resid 4 and name HA) (resid 4 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.895 assign (resid 4 and name HD**) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.971 assign (resid 4 and name HA) (resid 4 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.043 assign (resid 4 and name HD**) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.048 assign (resid 4 and name HA) (resid 4 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.086 assign (resid 4 and name HB*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.145 assign (resid 4 and name HD**) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.157 assign (resid 4 and name HN) (resid 4 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.254 assign (resid 4 and name HN) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.268 assign (resid 4 and name HB*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.276 assign (resid 4 and name HD**) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.496 assign (resid 4 and name HA) (resid 4 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 3.901 assign (resid 4 and name HG) (resid 4 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.489 ! =========== Intraresidue contacts to residue 5 ============ assign (resid 5 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (12 viol avg 0.180) assign (resid 5 and name HA) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.450 assign (resid 5 and name HA) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 15. (20 viol avg 0.131) assign (resid 5 and name HN) (resid 5 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (12 viol avg 0.180) assign (resid 5 and name HB*) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.866 assign (resid 5 and name HN) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.193 ! =========== Intraresidue contacts to residue 6 ============ assign (resid 6 and name HD*) (resid 6 and name HE*) 2.300 0.500 0.500 ! no changes - calc dist 2.071 assign (resid 6 and name HE*) (resid 6 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.141 assign (resid 6 and name HB*) (resid 6 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.405 assign (resid 6 and name HB*) (resid 6 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.479 assign (resid 6 and name HA) (resid 6 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.485 assign (resid 6 and name HN) (resid 6 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.539 assign (resid 6 and name HA) (resid 6 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (11 viol avg 0.129) assign (resid 6 and name HD*) (resid 6 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.668 assign (resid 6 and name HA) (resid 6 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.869 assign (resid 6 and name HN) (resid 6 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (28 viol avg 0.122) assign (resid 6 and name HD*) (resid 6 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (28 viol avg 0.122) assign (resid 6 and name HB*) (resid 6 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.625 assign (resid 6 and name HB*) (resid 6 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 6 and name HE*) (resid 6 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.032 assign (resid 6 and name HA) (resid 6 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (59 viol avg 0.492) ! assign (resid 6 and name HN) (resid 6 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 19 ! assign (resid 6 and name HE*) (resid 6 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 19 ! =========== Intraresidue contacts to residue 7 ============ ! assign (resid 7 and name HA*) (resid 7 and name HA*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 7 and name HA*) (resid 7 and name HA*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 7 and name HA*) (resid 7 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.603 assign (resid 7 and name HA*) (resid 7 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.645 assign (resid 7 and name HN) (resid 7 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.705 assign (resid 7 and name HN) (resid 7 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.750 ! =========== Intraresidue contacts to residue 8 ============ assign (resid 8 and name HA) (resid 8 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.217 assign (resid 8 and name HB*) (resid 8 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.303 assign (resid 8 and name HN) (resid 8 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.373 assign (resid 8 and name HA) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (30 viol avg 0.131) assign (resid 8 and name HB*) (resid 8 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.666 assign (resid 8 and name HN) (resid 8 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.240 ! =========== Intraresidue contacts to residue 9 ============ assign (resid 9 and name HA*) (resid 9 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.329 assign (resid 9 and name HN) (resid 9 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.430 ! =========== Intraresidue contacts to residue 10 ============ assign (resid 10 and name HG**) (resid 10 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.377 assign (resid 10 and name HG**) (resid 10 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.380 assign (resid 10 and name HA) (resid 10 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.425 assign (resid 10 and name HA) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (10 viol avg 0.132) assign (resid 10 and name HB) (resid 10 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.504 assign (resid 10 and name HN) (resid 10 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.516 assign (resid 10 and name HG**) (resid 10 and name HB) 2.300 0.500 0.500 ! no changes - calc dist 2.564 assign (resid 10 and name HB) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (17 viol avg 0.370) assign (resid 10 and name HN) (resid 10 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (10 viol avg 0.132) assign (resid 10 and name HB) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.828 assign (resid 10 and name HN) (resid 10 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 2.987 assign (resid 10 and name HA) (resid 10 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.034 ! =========== Intraresidue contacts to residue 11 ============ assign (resid 11 and name HA) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.187 assign (resid 11 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 13. (29 viol avg 0.260) assign (resid 11 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 13. (29 viol avg 0.260) assign (resid 11 and name HA) (resid 11 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (16 viol avg 0.140) assign (resid 11 and name HB*) (resid 11 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.709 assign (resid 11 and name HN) (resid 11 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.339 ! =========== Intraresidue contacts to residue 12 ============ assign (resid 12 and name HA) (resid 12 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.337 assign (resid 12 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (23 viol avg 0.164) assign (resid 12 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (23 viol avg 0.164) assign (resid 12 and name HA) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.848 assign (resid 12 and name HB*) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.283 ! =========== Intraresidue contacts to residue 13 ============ assign (resid 13 and name HB*) (resid 13 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.188 ! assign (resid 13 and name HB*) (resid 13 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 13 and name HB*) (resid 13 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 13 and name HD**) (resid 13 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.287 assign (resid 13 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (10 viol avg 0.147) assign (resid 13 and name HB*) (resid 13 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.446 assign (resid 13 and name HN) (resid 13 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (10 viol avg 0.147) assign (resid 13 and name HA) (resid 13 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.559 assign (resid 13 and name HB*) (resid 13 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.659 assign (resid 13 and name HB*) (resid 13 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.759 assign (resid 13 and name HB*) (resid 13 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.759 assign (resid 13 and name HA) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.831 assign (resid 13 and name HD**) (resid 13 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.889 assign (resid 13 and name HD**) (resid 13 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.923 assign (resid 13 and name HA) (resid 13 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.937 assign (resid 13 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.963 assign (resid 13 and name HA) (resid 13 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.016 assign (resid 13 and name HA) (resid 13 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.145 assign (resid 13 and name HN) (resid 13 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.421 assign (resid 13 and name HN) (resid 13 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.421 ! =========== Intraresidue contacts to residue 14 ============ ! assign (resid 14 and name HD*) (resid 14 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 14 and name HD*) (resid 14 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 14 and name HB*) (resid 14 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 14 and name HB*) (resid 14 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 14 and name HG*) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.509 assign (resid 14 and name HG*) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.509 assign (resid 14 and name HB*) (resid 14 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.538 assign (resid 14 and name HB*) (resid 14 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.655 assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.738 assign (resid 14 and name HB*) (resid 14 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.755 assign (resid 14 and name HB*) (resid 14 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.769 assign (resid 14 and name HG*) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.816 assign (resid 14 and name HG*) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.866 assign (resid 14 and name HG*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.895 assign (resid 14 and name HG*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.902 assign (resid 14 and name HD*) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.909 assign (resid 14 and name HG*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.959 assign (resid 14 and name HD*) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.959 assign (resid 14 and name HD*) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.979 assign (resid 14 and name HG*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.012 assign (resid 14 and name HD*) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.034 assign (resid 14 and name HA) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.039 assign (resid 14 and name HA) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.213 assign (resid 14 and name HA) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.276 assign (resid 14 and name HA) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.276 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.383 assign (resid 14 and name HA) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.452 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.463 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.507 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.596 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.686 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.703 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.719 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.755 ! =========== Intraresidue contacts to residue 15 ============ assign (resid 15 and name HD**) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.342 assign (resid 15 and name HD**) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.400 assign (resid 15 and name HA) (resid 15 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.491 assign (resid 15 and name HD**) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.494 assign (resid 15 and name HB*) (resid 15 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.507 assign (resid 15 and name HD**) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.546 assign (resid 15 and name HN) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.579 assign (resid 15 and name HA) (resid 15 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.653 assign (resid 15 and name HA) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.659 assign (resid 15 and name HB*) (resid 15 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.670 assign (resid 15 and name HB*) (resid 15 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.688 assign (resid 15 and name HA) (resid 15 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.696 assign (resid 15 and name HD**) (resid 15 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.745 assign (resid 15 and name HN) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.800 assign (resid 15 and name HA) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.825 assign (resid 15 and name HD**) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.912 assign (resid 15 and name HD**) (resid 15 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 2.926 assign (resid 15 and name HB*) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.944 assign (resid 15 and name HN) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.959 assign (resid 15 and name HG) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.030 assign (resid 15 and name HD**) (resid 15 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 3.048 assign (resid 15 and name HA) (resid 15 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 3.067 assign (resid 15 and name HG) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.072 assign (resid 15 and name HN) (resid 15 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 3.169 ! =========== Intraresidue contacts to residue 16 ============ ! assign (resid 16 and name HB*) (resid 16 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 16 and name HB*) (resid 16 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 16 and name HB*) (resid 16 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.263 assign (resid 16 and name HB*) (resid 16 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.328 assign (resid 16 and name HB*) (resid 16 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.365 assign (resid 16 and name HB*) (resid 16 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.404 assign (resid 16 and name HB*) (resid 16 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.448 assign (resid 16 and name HD**) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.505 assign (resid 16 and name HD**) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.521 assign (resid 16 and name HA) (resid 16 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.543 assign (resid 16 and name HD**) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.565 assign (resid 16 and name HD**) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.587 assign (resid 16 and name HN) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.678 assign (resid 16 and name HA) (resid 16 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.714 assign (resid 16 and name HB*) (resid 16 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.774 assign (resid 16 and name HD**) (resid 16 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.782 assign (resid 16 and name HA) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.825 assign (resid 16 and name HA) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.860 assign (resid 16 and name HB*) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.869 assign (resid 16 and name HB*) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.971 assign (resid 16 and name HN) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.975 assign (resid 16 and name HN) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.112 assign (resid 16 and name HD**) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.163 assign (resid 16 and name HD**) (resid 16 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.233 assign (resid 16 and name HD**) (resid 16 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.339 assign (resid 16 and name HN) (resid 16 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.348 assign (resid 16 and name HN) (resid 16 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.452 ! =========== Intraresidue contacts to residue 17 ============ ! assign (resid 17 and name HD2*) (resid 17 and name HD2*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 17 and name HD2*) (resid 17 and name HD2*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 17 and name HA) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.298 assign (resid 17 and name HB*) (resid 17 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.360 assign (resid 17 and name HN) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.418 assign (resid 17 and name HA) (resid 17 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.605 assign (resid 17 and name HD2*) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.097 assign (resid 17 and name HB*) (resid 17 and name HD2*) 2.900 1.100 1.100 ! no changes - calc dist 3.213 assign (resid 17 and name HD2*) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.283 assign (resid 17 and name HB*) (resid 17 and name HD2*) 2.900 1.100 1.100 ! no changes - calc dist 3.392 assign (resid 17 and name HA) (resid 17 and name HD2*) 2.900 1.100 1.100 ! no changes - calc dist 3.610 assign (resid 17 and name HD2*) (resid 17 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (23 viol avg 0.120) assign (resid 17 and name HN) (resid 17 and name HD2*) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (23 viol avg 0.120) assign (resid 17 and name HA) (resid 17 and name HD2*) 3.400 1.600 1.600 ! no changes - calc dist 4.062 assign (resid 17 and name HB*) (resid 17 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.128 assign (resid 17 and name HN) (resid 17 and name HD2*) 3.400 1.600 1.600 ! no changes - calc dist 4.378 assign (resid 17 and name HD2*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.431 ! =========== Intraresidue contacts to residue 18 ============ ! assign (resid 18 and name HG**) (resid 18 and name HG**) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 18 and name HG**) (resid 18 and name HG**) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 18 and name HB) (resid 18 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.457 assign (resid 18 and name HB) (resid 18 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.555 assign (resid 18 and name HA) (resid 18 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.571 assign (resid 18 and name HG**) (resid 18 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.655 assign (resid 18 and name HB) (resid 18 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.659 assign (resid 18 and name HA) (resid 18 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.692 assign (resid 18 and name HG**) (resid 18 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.743 assign (resid 18 and name HN) (resid 18 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.748 assign (resid 18 and name HG**) (resid 18 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.752 assign (resid 18 and name HG**) (resid 18 and name HB) 2.300 0.500 0.500 ! no changes - calc dist 2.782 assign (resid 18 and name HA) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.839 assign (resid 18 and name HN) (resid 18 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.923 assign (resid 18 and name HB) (resid 18 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.930 assign (resid 18 and name HG**) (resid 18 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 2.944 assign (resid 18 and name HN) (resid 18 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 2.987 assign (resid 18 and name HG**) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.157 assign (resid 18 and name HA) (resid 18 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.193 assign (resid 18 and name HN) (resid 18 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.233 ! =========== Intraresidue contacts to residue 19 ============ assign (resid 19 and name HB) (resid 19 and name HG2*) 2.300 0.500 0.500 ! no changes - calc dist 2.387 assign (resid 19 and name HG1*) (resid 19 and name HD1*) 2.300 0.500 0.500 ! no changes - calc dist 2.610 ! assign (resid 19 and name HG1*) (resid 19 and name HG1*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 19 and name HG1*) (resid 19 and name HG1*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 19 and name HA) (resid 19 and name HG2*) 2.300 0.500 0.500 ! no changes - calc dist 2.692 assign (resid 19 and name HG2*) (resid 19 and name HB) 2.300 0.500 0.500 ! no changes - calc dist 2.709 assign (resid 19 and name HB) (resid 19 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.782 assign (resid 19 and name HG2*) (resid 19 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.798 assign (resid 19 and name HD1*) (resid 19 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 2.814 assign (resid 19 and name HG1*) (resid 19 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 2.889 assign (resid 19 and name HA) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.892 assign (resid 19 and name HG1*) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.948 assign (resid 19 and name HN) (resid 19 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.012 assign (resid 19 and name HN) (resid 19 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.043 assign (resid 19 and name HB) (resid 19 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.043 assign (resid 19 and name HG1*) (resid 19 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.052 assign (resid 19 and name HB) (resid 19 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.072 assign (resid 19 and name HG1*) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.081 assign (resid 19 and name HG2*) (resid 19 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.097 assign (resid 19 and name HG2*) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.134 assign (resid 19 and name HD1*) (resid 19 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.140 assign (resid 19 and name HN) (resid 19 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.157 assign (resid 19 and name HG1*) (resid 19 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.181 assign (resid 19 and name HB) (resid 19 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.200 assign (resid 19 and name HA) (resid 19 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.213 assign (resid 19 and name HG1*) (resid 19 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.261 assign (resid 19 and name HN) (resid 19 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.374 assign (resid 19 and name HG1*) (resid 19 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.402 assign (resid 19 and name HD1*) (resid 19 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.531 assign (resid 19 and name HD1*) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.569 assign (resid 19 and name HA) (resid 19 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.569 assign (resid 19 and name HA) (resid 19 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.596 assign (resid 19 and name HN) (resid 19 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.596 assign (resid 19 and name HA) (resid 19 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.774 assign (resid 19 and name HN) (resid 19 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.855 assign (resid 19 and name HG1*) (resid 19 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.621 ! =========== Intraresidue contacts to residue 20 ============ assign (resid 20 and name HA) (resid 20 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.313 assign (resid 20 and name HB*) (resid 20 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.548 assign (resid 20 and name HN) (resid 20 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.582 assign (resid 20 and name HA) (resid 20 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.869 assign (resid 20 and name HB*) (resid 20 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.930 assign (resid 20 and name HN) (resid 20 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.654 ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 0 ============ assign (resid 1 and name HN) (resid 0 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.227 assign (resid 0 and name HA*) (resid 1 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.480 assign (resid 1 and name HD**) (resid 0 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 2.808 assign (resid 1 and name HB*) (resid 0 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 2.979 assign (resid 0 and name HA*) (resid 1 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.097 assign (resid 1 and name HD**) (resid 0 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.206 assign (resid 1 and name HA) (resid 0 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.331 assign (resid 1 and name HB*) (resid 0 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.339 assign (resid 1 and name HG) (resid 0 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.583 assign (resid 0 and name HA*) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.686 assign (resid 0 and name HA*) (resid 1 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.737 assign (resid 0 and name HA*) (resid 1 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 3.793 assign (resid 0 and name HA*) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.855 assign (resid 0 and name HA*) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.163 ! =========== i+1 contacts to residue 1 ============ assign (resid 2 and name HN) (resid 1 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.836 assign (resid 1 and name HN) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.905 assign (resid 1 and name HA) (resid 2 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (64 viol avg 0.250) assign (resid 1 and name HA) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.102 assign (resid 1 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.402 assign (resid 1 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.442 assign (resid 1 and name HG) (resid 2 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (22 viol avg 0.292) assign (resid 2 and name HN) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.531 assign (resid 2 and name HN) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.719 assign (resid 2 and name HN) (resid 1 and name HG) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (22 viol avg 0.292) assign (resid 2 and name HA*) (resid 1 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (38 viol avg 0.417) assign (resid 2 and name HN) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.877 assign (resid 2 and name HA*) (resid 1 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (13 viol avg 0.124) assign (resid 2 and name HN) (resid 1 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.004 assign (resid 1 and name HN) (resid 2 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.032 assign (resid 1 and name HD**) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.094 assign (resid 2 and name HA*) (resid 1 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.128 assign (resid 1 and name HD**) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.201 assign (resid 2 and name HN) (resid 1 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.489 ! =========== i+1 contacts to residue 2 ============ assign (resid 2 and name HA*) (resid 3 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.629 assign (resid 3 and name HN) (resid 2 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.718 assign (resid 2 and name HN) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.885 assign (resid 3 and name HN) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.905 assign (resid 3 and name HA) (resid 2 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (12 viol avg 0.182) assign (resid 3 and name HD**) (resid 2 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.496 assign (resid 3 and name HB*) (resid 2 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (40 viol avg 0.255) assign (resid 3 and name HG) (resid 2 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.625 assign (resid 2 and name HA*) (resid 3 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.793 assign (resid 2 and name HA*) (resid 3 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (12 viol avg 0.182) assign (resid 2 and name HA*) (resid 3 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (40 viol avg 0.255) assign (resid 3 and name HB*) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.329 assign (resid 3 and name HA) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.378 assign (resid 2 and name HN) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.786 ! =========== i+1 contacts to residue 3 ============ assign (resid 3 and name HN) (resid 4 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.657 assign (resid 4 and name HN) (resid 3 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.666 assign (resid 4 and name HN) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.925 assign (resid 3 and name HN) (resid 4 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (10 viol avg 0.231) ! =========== i+1 contacts to residue 4 ============ assign (resid 4 and name HN) (resid 5 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.021 assign (resid 5 and name HN) (resid 4 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.124 assign (resid 4 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.008 assign (resid 4 and name HD**) (resid 5 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (13 viol avg 0.210) ! =========== i+1 contacts to residue 5 ============ ! assign (resid 6 and name HD*) (resid 5 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 21 assign (resid 6 and name HB*) (resid 5 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (89 viol avg 0.367) ! assign (resid 6 and name HE*) (resid 5 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 ! =========== i+1 contacts to residue 6 ============ assign (resid 7 and name HN) (resid 6 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.795 assign (resid 6 and name HN) (resid 7 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.863 assign (resid 6 and name HB*) (resid 7 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.959 assign (resid 6 and name HA) (resid 7 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.995 assign (resid 7 and name HN) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.025 assign (resid 6 and name HA) (resid 7 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (54 viol avg 0.298) assign (resid 7 and name HA*) (resid 6 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (53 viol avg 0.251) assign (resid 7 and name HA*) (resid 6 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (32 viol avg 0.163) assign (resid 7 and name HN) (resid 6 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (16 viol avg 0.165) assign (resid 6 and name HB*) (resid 7 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (53 viol avg 0.251) assign (resid 6 and name HD*) (resid 7 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (16 viol avg 0.165) assign (resid 7 and name HA*) (resid 6 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.163 assign (resid 6 and name HA) (resid 7 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.201 assign (resid 6 and name HB*) (resid 7 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.201 assign (resid 7 and name HA*) (resid 6 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (32 viol avg 0.163) ! assign (resid 7 and name HA*) (resid 6 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 assign (resid 6 and name HD*) (resid 7 and name HA*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (32 viol avg 0.163) ! assign (resid 7 and name HN) (resid 6 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 ! =========== i+1 contacts to residue 7 ============ assign (resid 7 and name HN) (resid 8 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.798 assign (resid 7 and name HA*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.926 assign (resid 8 and name HN) (resid 7 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.926 assign (resid 7 and name HA*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.930 assign (resid 8 and name HN) (resid 7 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.077 assign (resid 8 and name HN) (resid 7 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.187 assign (resid 7 and name HA*) (resid 8 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (13 viol avg 0.139) assign (resid 8 and name HB*) (resid 7 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (13 viol avg 0.139) assign (resid 8 and name HA) (resid 7 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (51 viol avg 0.452) assign (resid 8 and name HB*) (resid 7 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (25 viol avg 0.160) assign (resid 8 and name HB*) (resid 7 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (13 viol avg 0.139) assign (resid 7 and name HA*) (resid 8 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.004 ! =========== i+1 contacts to residue 8 ============ assign (resid 9 and name HN) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.833 assign (resid 8 and name HA) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.885 assign (resid 8 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.944 assign (resid 8 and name HN) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.944 assign (resid 9 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.979 assign (resid 9 and name HA*) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.314 assign (resid 8 and name HA) (resid 9 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (47 viol avg 0.178) assign (resid 8 and name HB*) (resid 9 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.402 assign (resid 9 and name HN) (resid 8 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.452 assign (resid 9 and name HA*) (resid 8 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (47 viol avg 0.178) ! =========== i+1 contacts to residue 9 ============ assign (resid 9 and name HA*) (resid 10 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.439 assign (resid 10 and name HN) (resid 9 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.705 assign (resid 9 and name HN) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.819 assign (resid 10 and name HN) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.854 assign (resid 10 and name HG**) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.737 assign (resid 9 and name HN) (resid 10 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.901 assign (resid 10 and name HB) (resid 9 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.431 assign (resid 9 and name HN) (resid 10 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.885 ! =========== i+1 contacts to residue 10 ============ assign (resid 10 and name HN) (resid 11 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.612 assign (resid 11 and name HN) (resid 10 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.617 assign (resid 10 and name HA) (resid 11 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (79 viol avg 0.607) assign (resid 10 and name HG**) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.869 assign (resid 11 and name HN) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.902 assign (resid 11 and name HB*) (resid 10 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (32 viol avg 0.454) assign (resid 10 and name HB) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.092 assign (resid 11 and name HN) (resid 10 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.145 assign (resid 10 and name HN) (resid 11 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (32 viol avg 0.454) assign (resid 11 and name HN) (resid 10 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.507 assign (resid 11 and name HB*) (resid 10 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (24 viol avg 0.543) assign (resid 11 and name HA) (resid 10 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (21 viol avg 0.223) assign (resid 10 and name HB) (resid 11 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (65 viol avg 0.487) assign (resid 11 and name HB*) (resid 10 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.283 assign (resid 11 and name HA) (resid 10 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.621 assign (resid 10 and name HB) (resid 11 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.885 ! =========== i+1 contacts to residue 11 ============ assign (resid 11 and name HA) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.816 assign (resid 12 and name HN) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.842 assign (resid 11 and name HN) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.848 assign (resid 11 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.926 assign (resid 12 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.021 assign (resid 11 and name HB*) (resid 12 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 16. (15 viol avg 0.183) assign (resid 12 and name HA) (resid 11 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (30 viol avg 0.326) assign (resid 12 and name HN) (resid 11 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.625 assign (resid 11 and name HN) (resid 12 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (10 viol avg 0.198) assign (resid 12 and name HA) (resid 11 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (21 viol avg 0.247) ! =========== i+1 contacts to residue 12 ============ assign (resid 13 and name HN) (resid 12 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.692 assign (resid 12 and name HN) (resid 13 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.714 assign (resid 12 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (76 viol avg 0.649) assign (resid 13 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.876 assign (resid 13 and name HB*) (resid 12 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (27 viol avg 0.354) assign (resid 13 and name HA) (resid 12 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (20 viol avg 0.169) assign (resid 13 and name HD**) (resid 12 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 21. (13 viol avg 0.150) assign (resid 13 and name HB*) (resid 12 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (21 viol avg 0.169) assign (resid 13 and name HA) (resid 12 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (20 viol avg 0.147) assign (resid 12 and name HN) (resid 13 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.094 assign (resid 12 and name HA) (resid 13 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (27 viol avg 0.246) assign (resid 13 and name HB*) (resid 12 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.621 ! =========== i+1 contacts to residue 13 ============ assign (resid 13 and name HA) (resid 14 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (95 viol avg 0.631) assign (resid 13 and name HA) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.808 assign (resid 14 and name HD*) (resid 13 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.034 assign (resid 13 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.206 assign (resid 14 and name HD*) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.247 assign (resid 13 and name HD**) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.261 assign (resid 14 and name HD*) (resid 13 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.268 assign (resid 14 and name HD*) (resid 13 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.283 assign (resid 13 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.339 assign (resid 13 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.348 assign (resid 13 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.365 assign (resid 14 and name HD*) (resid 13 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.365 assign (resid 14 and name HD*) (resid 13 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.463 assign (resid 14 and name HD*) (resid 13 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.474 assign (resid 14 and name HD*) (resid 13 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.485 assign (resid 13 and name HD**) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.531 assign (resid 13 and name HN) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.544 assign (resid 14 and name HG*) (resid 13 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (13 viol avg 0.148) assign (resid 14 and name HD*) (resid 13 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.670 assign (resid 13 and name HD**) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.737 assign (resid 14 and name HG*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.201 assign (resid 13 and name HB*) (resid 14 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (10 viol avg 0.252) assign (resid 14 and name HB*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.378 assign (resid 14 and name HG*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.431 assign (resid 14 and name HG*) (resid 13 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (13 viol avg 0.148) assign (resid 13 and name HB*) (resid 14 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (13 viol avg 0.148) assign (resid 14 and name HB*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.621 ! =========== i+1 contacts to residue 14 ============ assign (resid 14 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (66 viol avg 0.642) assign (resid 14 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.254 assign (resid 14 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.474 assign (resid 14 and name HD*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.544 assign (resid 15 and name HN) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.556 assign (resid 15 and name HN) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.583 assign (resid 15 and name HN) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.625 assign (resid 14 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.625 assign (resid 15 and name HN) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 14 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.834 assign (resid 14 and name HA) (resid 15 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (86 viol avg 0.565) assign (resid 15 and name HN) (resid 14 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.004 assign (resid 14 and name HA) (resid 15 and name HG) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 14 and name HB*) (resid 15 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.489 assign (resid 15 and name HA) (resid 14 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (10 viol avg 0.209) assign (resid 14 and name HB*) (resid 15 and name HG) 3.400 1.600 1.600 ! no changes - calc dist 4.885 assign (resid 14 and name HD*) (resid 15 and name HG) 3.400 1.600 1.600 ! no changes - calc dist 4.999 assign (resid 14 and name HD*) (resid 15 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.300 ! =========== i+1 contacts to residue 15 ============ assign (resid 16 and name HN) (resid 15 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.736 assign (resid 15 and name HA) (resid 16 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (69 viol avg 0.583) assign (resid 15 and name HN) (resid 16 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.811 assign (resid 16 and name HN) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.339 ! =========== i+1 contacts to residue 16 ============ assign (resid 16 and name HN) (resid 17 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.319 assign (resid 17 and name HN) (resid 16 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.367 assign (resid 16 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.975 assign (resid 16 and name HA) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.987 assign (resid 16 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.169 assign (resid 17 and name HB*) (resid 16 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (41 viol avg 0.182) assign (resid 16 and name HD**) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.556 assign (resid 17 and name HB*) (resid 16 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (23 viol avg 0.111) assign (resid 16 and name HD**) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 16 and name HA) (resid 17 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (61 viol avg 0.152) assign (resid 16 and name HB*) (resid 17 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.283 assign (resid 16 and name HD**) (resid 17 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (11 viol avg 0.153) assign (resid 17 and name HB*) (resid 16 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (11 viol avg 0.153) assign (resid 17 and name HB*) (resid 16 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (61 viol avg 0.152) assign (resid 17 and name HB*) (resid 16 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.699 ! =========== i+1 contacts to residue 17 ============ assign (resid 18 and name HN) (resid 17 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.790 assign (resid 17 and name HN) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.839 assign (resid 17 and name HB*) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.967 assign (resid 18 and name HN) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.979 assign (resid 17 and name HA) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.187 assign (resid 17 and name HB*) (resid 18 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.596 assign (resid 18 and name HG**) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.610 assign (resid 17 and name HB*) (resid 18 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.686 assign (resid 18 and name HA) (resid 17 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (43 viol avg 0.498) assign (resid 18 and name HG**) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.774 assign (resid 17 and name HB*) (resid 18 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (43 viol avg 0.498) assign (resid 18 and name HG**) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.032 assign (resid 17 and name HA) (resid 18 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.094 assign (resid 18 and name HB) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.128 assign (resid 17 and name HN) (resid 18 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.128 assign (resid 17 and name HB*) (resid 18 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.621 assign (resid 17 and name HN) (resid 18 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.786 ! =========== i+1 contacts to residue 18 ============ assign (resid 19 and name HN) (resid 18 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.661 assign (resid 18 and name HN) (resid 19 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.701 assign (resid 18 and name HB) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.092 assign (resid 19 and name HN) (resid 18 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.356 assign (resid 18 and name HA) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.365 assign (resid 19 and name HN) (resid 18 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.412 assign (resid 19 and name HN) (resid 18 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.463 assign (resid 19 and name HN) (resid 18 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.507 assign (resid 19 and name HG1*) (resid 18 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.556 assign (resid 18 and name HG**) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.610 assign (resid 18 and name HB) (resid 19 and name HG2*) 3.900 2.100 2.100 ! incr to 6.0 after round 10. (20 viol avg 0.221) assign (resid 18 and name HG**) (resid 19 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.925 assign (resid 19 and name HG1*) (resid 18 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (90 viol avg 0.145) assign (resid 19 and name HA) (resid 18 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.062 assign (resid 18 and name HG**) (resid 19 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.128 assign (resid 18 and name HN) (resid 19 and name HG2*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (66 viol avg 0.486) assign (resid 19 and name HB) (resid 18 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.163 assign (resid 19 and name HB) (resid 18 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.163 assign (resid 18 and name HB) (resid 19 and name HG1*) 3.400 1.600 1.600 ! no changes - calc dist 4.201 assign (resid 18 and name HB) (resid 19 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.329 assign (resid 19 and name HG1*) (resid 18 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.329 assign (resid 19 and name HG1*) (resid 18 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.489 assign (resid 19 and name HA) (resid 18 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.552 assign (resid 18 and name HN) (resid 19 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (22 viol avg 0.220) assign (resid 18 and name HN) (resid 19 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.621 assign (resid 19 and name HG1*) (resid 18 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (21 viol avg 0.145) assign (resid 19 and name HG1*) (resid 18 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.699 ! =========== i+1 contacts to residue 19 ============ assign (resid 19 and name HN) (resid 20 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.727 assign (resid 20 and name HN) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.819 assign (resid 19 and name HB) (resid 20 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.975 assign (resid 19 and name HA) (resid 20 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.151 assign (resid 19 and name HG2*) (resid 20 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.247 assign (resid 20 and name HN) (resid 19 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.348 assign (resid 20 and name HN) (resid 19 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.356 assign (resid 20 and name HN) (resid 19 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.365 assign (resid 19 and name HG1*) (resid 20 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.556 assign (resid 19 and name HB) (resid 20 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.877 assign (resid 19 and name HD1*) (resid 20 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (43 viol avg 0.336) assign (resid 19 and name HN) (resid 20 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (68 viol avg 0.251) assign (resid 19 and name HG1*) (resid 20 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.004 assign (resid 20 and name HB*) (resid 19 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.062 assign (resid 20 and name HB*) (resid 19 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.163 assign (resid 20 and name HA) (resid 19 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (82 viol avg 0.229) assign (resid 20 and name HA) (resid 19 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.699 ! =========== i+1 contacts to residue 20 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 0 ============ assign (resid 2 and name HN) (resid 0 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.140 assign (resid 0 and name HA*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.610 ! =========== i+2 contacts to residue 1 ============ assign (resid 3 and name HN) (resid 1 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.094 assign (resid 1 and name HN) (resid 3 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.163 ! =========== i+2 contacts to residue 2 ============ assign (resid 2 and name HA*) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.322 assign (resid 4 and name HN) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.925 assign (resid 2 and name HN) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.094 ! =========== i+2 contacts to residue 3 ============ assign (resid 3 and name HN) (resid 5 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (22 viol avg 0.255) assign (resid 3 and name HN) (resid 5 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (48 viol avg 0.315) ! =========== i+2 contacts to residue 4 ============ ! assign (resid 4 and name HB*) (resid 6 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 ! =========== i+2 contacts to residue 5 ============ assign (resid 5 and name HA) (resid 7 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (15 viol avg 0.130) assign (resid 5 and name HA) (resid 7 and name HA*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (27 viol avg 0.211) assign (resid 7 and name HN) (resid 5 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.786 ! =========== i+2 contacts to residue 6 ============ assign (resid 6 and name HA) (resid 8 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (10 viol avg 0.146) assign (resid 6 and name HB*) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.094 assign (resid 8 and name HN) (resid 6 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.128 assign (resid 8 and name HN) (resid 6 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (21 viol avg 0.148) assign (resid 8 and name HB*) (resid 6 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 8 assign (resid 6 and name HD*) (resid 8 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (21 viol avg 0.148) assign (resid 6 and name HB*) (resid 8 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 8 ! =========== i+2 contacts to residue 7 ============ assign (resid 7 and name HA*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.755 assign (resid 7 and name HA*) (resid 9 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.032 ! =========== i+2 contacts to residue 8 ============ ! =========== i+2 contacts to residue 9 ============ assign (resid 11 and name HN) (resid 9 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (18 viol avg 0.161) ! =========== i+2 contacts to residue 10 ============ assign (resid 12 and name HN) (resid 10 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (14 viol avg 0.139) assign (resid 10 and name HB) (resid 12 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.431 assign (resid 12 and name HN) (resid 10 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.786 ! assign (resid 10 and name HB) (resid 12 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 ! =========== i+2 contacts to residue 11 ============ assign (resid 13 and name HB*) (resid 11 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (80 viol avg 0.661) ! assign (resid 13 and name HB*) (resid 11 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 17 ! =========== i+2 contacts to residue 12 ============ assign (resid 14 and name HD*) (resid 12 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 10. (21 viol avg 0.358) ! assign (resid 14 and name HG*) (resid 12 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 17 ! assign (resid 14 and name HB*) (resid 12 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 7 assign (resid 14 and name HD*) (resid 12 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.621 assign (resid 12 and name HA) (resid 14 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.699 ! =========== i+2 contacts to residue 13 ============ ! =========== i+2 contacts to residue 14 ============ assign (resid 14 and name HA) (resid 16 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (93 viol avg 0.639) ! assign (resid 14 and name HA) (resid 16 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 14 and name HB*) (resid 16 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.163 assign (resid 16 and name HN) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.552 assign (resid 14 and name HB*) (resid 16 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.621 assign (resid 14 and name HD*) (resid 16 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (14 viol avg 0.129) assign (resid 14 and name HD*) (resid 16 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.786 assign (resid 16 and name HN) (resid 14 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.135 ! =========== i+2 contacts to residue 15 ============ assign (resid 15 and name HB*) (resid 17 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (80 viol avg 0.251) assign (resid 15 and name HN) (resid 17 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.329 ! assign (resid 15 and name HB*) (resid 17 and name HD2*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 ! assign (resid 15 and name HN) (resid 17 and name HD2*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 assign (resid 17 and name HB*) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.489 assign (resid 17 and name HB*) (resid 15 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (80 viol avg 0.251) ! =========== i+2 contacts to residue 16 ============ assign (resid 18 and name HN) (resid 16 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.062 assign (resid 18 and name HN) (resid 16 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.283 assign (resid 18 and name HN) (resid 16 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.489 assign (resid 18 and name HG**) (resid 16 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.786 assign (resid 18 and name HN) (resid 16 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (13 viol avg 0.178) ! =========== i+2 contacts to residue 17 ============ ! =========== i+2 contacts to residue 18 ============ assign (resid 20 and name HN) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.686 assign (resid 18 and name HN) (resid 20 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.774 assign (resid 18 and name HA) (resid 20 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.004 assign (resid 20 and name HB*) (resid 18 and name HG**) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (36 viol avg 0.350) assign (resid 18 and name HB) (resid 20 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.552 assign (resid 20 and name HN) (resid 18 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.552 assign (resid 18 and name HG**) (resid 20 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.621 assign (resid 18 and name HN) (resid 20 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.786 assign (resid 20 and name HB*) (resid 18 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.786 assign (resid 20 and name HN) (resid 18 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.885 ! assign (resid 20 and name HA) (resid 18 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 ! =========== i+2 contacts to residue 19 ============ ! =========== i+2 contacts to residue 20 ============ ! -------------------------------------------------------------------------- ! i +/- 3 contacts ! =========== i+3 contacts to residue 0 ============ assign (resid 3 and name HN) (resid 0 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (11 viol avg 0.127) assign (resid 0 and name HA*) (resid 3 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (11 viol avg 0.127) ! =========== i+3 contacts to residue 1 ============ assign (resid 1 and name HN) (resid 4 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (16 viol avg 0.177) assign (resid 1 and name HN) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.999 assign (resid 4 and name HN) (resid 1 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.999 ! =========== i+3 contacts to residue 2 ============ assign (resid 2 and name HN) (resid 5 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (19 viol avg 0.218) ! =========== i+3 contacts to residue 3 ============ assign (resid 3 and name HA) (resid 6 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.298 assign (resid 3 and name HA) (resid 6 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (15 viol avg 0.493) assign (resid 3 and name HA) (resid 6 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (20 viol avg 0.141) assign (resid 6 and name HB*) (resid 3 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.062 assign (resid 3 and name HB*) (resid 6 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.163 assign (resid 6 and name HD*) (resid 3 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.378 assign (resid 3 and name HB*) (resid 6 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.552 assign (resid 3 and name HB*) (resid 6 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.699 ! assign (resid 3 and name HN) (resid 6 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 22 assign (resid 3 and name HB*) (resid 6 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.885 assign (resid 6 and name HB*) (resid 3 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (15 viol avg 0.194) assign (resid 6 and name HB*) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.999 assign (resid 6 and name HB*) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.999 assign (resid 3 and name HG) (resid 6 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (22 viol avg 0.149) assign (resid 3 and name HN) (resid 6 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (15 viol avg 0.194) ! =========== i+3 contacts to residue 4 ============ ! assign (resid 7 and name HN) (resid 4 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 21 assign (resid 4 and name HB*) (resid 7 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (26 viol avg 0.128) assign (resid 4 and name HB*) (resid 7 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (26 viol avg 0.128) ! =========== i+3 contacts to residue 5 ============ ! assign (resid 8 and name HA) (resid 5 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 assign (resid 5 and name HA) (resid 8 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (17 viol avg 0.154) assign (resid 8 and name HN) (resid 5 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.489 ! =========== i+3 contacts to residue 6 ============ ! assign (resid 6 and name HA) (resid 9 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 ! assign (resid 9 and name HA*) (resid 6 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 ! assign (resid 6 and name HB*) (resid 9 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 17 ! assign (resid 9 and name HA*) (resid 6 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 7 ! assign (resid 6 and name HB*) (resid 9 and name HA*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 ! =========== i+3 contacts to residue 7 ============ assign (resid 10 and name HG**) (resid 7 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.169 assign (resid 10 and name HG**) (resid 7 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.463 assign (resid 7 and name HA*) (resid 10 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.556 assign (resid 10 and name HB) (resid 7 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.062 assign (resid 7 and name HA*) (resid 10 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.163 assign (resid 10 and name HB) (resid 7 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.283 assign (resid 7 and name HA*) (resid 10 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.786 ! assign (resid 10 and name HB) (resid 7 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 ! =========== i+3 contacts to residue 8 ============ ! =========== i+3 contacts to residue 9 ============ assign (resid 9 and name HN) (resid 12 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (30 viol avg 0.270) assign (resid 12 and name HN) (resid 9 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (30 viol avg 0.270) ! =========== i+3 contacts to residue 10 ============ assign (resid 13 and name HB*) (resid 10 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 15 assign (resid 10 and name HA) (resid 13 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 15 assign (resid 13 and name HB*) (resid 10 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 15 assign (resid 13 and name HB*) (resid 10 and name HB) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (16 viol avg 0.173) assign (resid 10 and name HB) (resid 13 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (16 viol avg 0.173) ! =========== i+3 contacts to residue 11 ============ assign (resid 11 and name HA) (resid 14 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.241 assign (resid 14 and name HG*) (resid 11 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.241 assign (resid 14 and name HD*) (resid 11 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.431 assign (resid 11 and name HA) (resid 14 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.431 assign (resid 11 and name HN) (resid 14 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (25 viol avg 0.343) assign (resid 11 and name HB*) (resid 14 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.621 assign (resid 14 and name HG*) (resid 11 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.885 assign (resid 14 and name HD*) (resid 11 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.135 ! =========== i+3 contacts to residue 12 ============ ! assign (resid 15 and name HB*) (resid 12 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 17 ! assign (resid 12 and name HA) (resid 15 and name HG) 3.900 2.100 2.100 ! could be commented out due to major violation after round 13 ! assign (resid 15 and name HA) (resid 12 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 7 ! =========== i+3 contacts to residue 13 ============ assign (resid 13 and name HA) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.877 ! =========== i+3 contacts to residue 14 ============ assign (resid 14 and name HB*) (resid 17 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (27 viol avg 0.167) assign (resid 14 and name HB*) (resid 17 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.094 assign (resid 14 and name HB*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.163 assign (resid 17 and name HB*) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.378 assign (resid 17 and name HB*) (resid 14 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (34 viol avg 0.117) assign (resid 14 and name HG*) (resid 17 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (34 viol avg 0.117) assign (resid 17 and name HB*) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.552 assign (resid 17 and name HB*) (resid 14 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (34 viol avg 0.117) assign (resid 14 and name HD*) (resid 17 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.786 assign (resid 17 and name HN) (resid 14 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.135 ! =========== i+3 contacts to residue 15 ============ assign (resid 15 and name HD**) (resid 18 and name HG**) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (20 viol avg 0.440) assign (resid 15 and name HA) (resid 18 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.118 assign (resid 15 and name HA) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.365 assign (resid 18 and name HA) (resid 15 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (42 viol avg 0.135) assign (resid 18 and name HG**) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.496 assign (resid 15 and name HA) (resid 18 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.670 assign (resid 18 and name HB) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.703 assign (resid 15 and name HB*) (resid 18 and name HG**) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (27 viol avg 0.128) assign (resid 18 and name HN) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.976 assign (resid 18 and name HG**) (resid 15 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.094 assign (resid 15 and name HB*) (resid 18 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.128 assign (resid 15 and name HN) (resid 18 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.329 assign (resid 18 and name HG**) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.329 assign (resid 15 and name HG) (resid 18 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.378 assign (resid 18 and name HB) (resid 15 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.489 assign (resid 18 and name HG**) (resid 15 and name HG) 3.400 1.600 1.600 ! no changes - calc dist 4.489 assign (resid 18 and name HN) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.489 assign (resid 18 and name HN) (resid 15 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.552 assign (resid 18 and name HN) (resid 15 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.621 assign (resid 18 and name HN) (resid 15 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.699 ! =========== i+3 contacts to residue 16 ============ assign (resid 16 and name HA) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.519 assign (resid 16 and name HA) (resid 19 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.544 assign (resid 19 and name HB) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.583 assign (resid 19 and name HG1*) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.834 assign (resid 19 and name HN) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.877 assign (resid 16 and name HA) (resid 19 and name HG1*) 3.400 1.600 1.600 ! no changes - calc dist 4.062 assign (resid 19 and name HN) (resid 16 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.621 assign (resid 19 and name HN) (resid 16 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (53 viol avg 0.402) assign (resid 19 and name HG1*) (resid 16 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.300 ! =========== i+3 contacts to residue 17 ============ assign (resid 17 and name HA) (resid 20 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.226 assign (resid 17 and name HA) (resid 20 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.421 assign (resid 17 and name HB*) (resid 20 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.062 assign (resid 20 and name HB*) (resid 17 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.094 assign (resid 20 and name HB*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.128 assign (resid 20 and name HN) (resid 17 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.378 assign (resid 17 and name HN) (resid 20 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.431 assign (resid 17 and name HB*) (resid 20 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.489 ! =========== i+3 contacts to residue 18 ============ ! =========== i+3 contacts to residue 19 ============ ! =========== i+3 contacts to residue 20 ============ ! -------------------------------------------------------------------------- ! i +/- 4 contacts ! =========== i+4 contacts to residue 0 ============ ! =========== i+4 contacts to residue 1 ============ ! =========== i+4 contacts to residue 2 ============ ! assign (resid 6 and name HB*) (resid 2 and name HA*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 ! assign (resid 6 and name HE*) (resid 2 and name HA*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 7 ! =========== i+4 contacts to residue 3 ============ ! assign (resid 3 and name HB*) (resid 7 and name HA*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 ! =========== i+4 contacts to residue 4 ============ ! assign (resid 8 and name HB*) (resid 4 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 assign (resid 4 and name HB*) (resid 8 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (17 viol avg 0.246) assign (resid 4 and name HB*) (resid 8 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (17 viol avg 0.246) ! =========== i+4 contacts to residue 5 ============ ! assign (resid 5 and name HA) (resid 9 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 ! =========== i+4 contacts to residue 6 ============ ! =========== i+4 contacts to residue 7 ============ ! =========== i+4 contacts to residue 8 ============ ! =========== i+4 contacts to residue 9 ============ ! =========== i+4 contacts to residue 10 ============ assign (resid 10 and name HB) (resid 14 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (15 viol avg 0.233) assign (resid 14 and name HG*) (resid 10 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 15 ! =========== i+4 contacts to residue 11 ============ assign (resid 15 and name HB*) (resid 11 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (21 viol avg 0.164) assign (resid 11 and name HB*) (resid 15 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (21 viol avg 0.164) ! assign (resid 15 and name HD**) (resid 11 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 19 ! assign (resid 11 and name HB*) (resid 15 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 ! =========== i+4 contacts to residue 12 ============ ! assign (resid 12 and name HN) (resid 16 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 17 ! =========== i+4 contacts to residue 13 ============ ! assign (resid 17 and name HB*) (resid 13 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 assign (resid 13 and name HB*) (resid 17 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.135 ! =========== i+4 contacts to residue 14 ============ assign (resid 14 and name HG*) (resid 18 and name HG**) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (19 viol avg 0.326) assign (resid 18 and name HG**) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.431 assign (resid 14 and name HD*) (resid 18 and name HG**) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (52 viol avg 0.151) assign (resid 18 and name HG**) (resid 14 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.135 ! =========== i+4 contacts to residue 15 ============ ! assign (resid 19 and name HN) (resid 15 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 20 assign (resid 19 and name HN) (resid 15 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.999 ! assign (resid 19 and name HN) (resid 15 and name HG) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 ! =========== i+4 contacts to residue 16 ============ assign (resid 16 and name HD**) (resid 20 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (33 viol avg 0.178) assign (resid 16 and name HA) (resid 20 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.834 assign (resid 16 and name HA) (resid 20 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.283 assign (resid 20 and name HN) (resid 16 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.378 assign (resid 20 and name HB*) (resid 16 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.378 assign (resid 20 and name HN) (resid 16 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (17 viol avg 0.125) ! =========== i+4 contacts to residue 17 ============ ! =========== i+4 contacts to residue 18 ============ ! =========== i+4 contacts to residue 19 ============ ! =========== i+4 contacts to residue 20 ============ ! -------------------------------------------------------------------------- ! i +/- 5 and longer contacts ! =========== i+5 or longer contacts to residue 0 ============ ! =========== i+5 or longer contacts to residue 1 ============ ! =========== i+5 or longer contacts to residue 2 ============ ! =========== i+5 or longer contacts to residue 3 ============ ! =========== i+5 or longer contacts to residue 4 ============ ! =========== i+5 or longer contacts to residue 5 ============ ! =========== i+5 or longer contacts to residue 6 ============ ! =========== i+5 or longer contacts to residue 7 ============ assign (resid 7 and name HA*) (resid 12 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (55 viol avg 0.317) ! =========== i+5 or longer contacts to residue 8 ============ ! assign (resid 8 and name HB*) (resid 13 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 ! =========== i+5 or longer contacts to residue 9 ============ ! =========== i+5 or longer contacts to residue 10 ============ ! assign (resid 15 and name HA) (resid 10 and name HB) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 ! assign (resid 10 and name HB) (resid 15 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 ! =========== i+5 or longer contacts to residue 11 ============ assign (resid 16 and name HD**) (resid 11 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (20 viol avg 0.183) assign (resid 11 and name HB*) (resid 16 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (20 viol avg 0.183) assign (resid 11 and name HB*) (resid 16 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (59 viol avg 0.246) ! =========== i+5 or longer contacts to residue 12 ============ ! =========== i+5 or longer contacts to residue 13 ============ ! assign (resid 18 and name HG**) (resid 13 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 ! =========== i+5 or longer contacts to residue 14 ============ ! =========== i+5 or longer contacts to residue 15 ============ ! =========== i+5 or longer contacts to residue 16 ============ ! =========== i+5 or longer contacts to residue 17 ============ ! =========== i+5 or longer contacts to residue 18 ============ ! =========== i+5 or longer contacts to residue 19 ============ ! =========== i+5 or longer contacts to residue 20 ============ ! --------------------------------------------------------------------------
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