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 |
|
|
547956 |
2lx0   |
18655 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
! Restraints for the p14 TMD structure calculation ! Calculated by XPLOR-NIH ! Total 17 rounds of structure refinements ! Rounds 1-13 with NOEs only, gradually moving from 0.5 A violations in 50% structures to 0.1 A violations in 10 % structures ! Round 14 with refined NOEs plus hbonds (classical) & dihedrals (core allowed) for residues 9-27 based on the characteristic NOEs ! Rounds 15-17 further refinements by removing consistently violated 5 hbonds and loosening the violated dihedrals (additional allowed) ! NOEs autogenerated using SparkyNOEcal5.tcl from Sparky peak list: ! new_p14tmd_noe_cal.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 1 ============ assign (resid 1 and name HB*) (resid 1 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 1 and name HG*) (resid 1 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 1 and name HE*) (resid 1 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== Intraresidue contacts to residue 2 ============ assign (resid 2 and name HG*) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.260 assign (resid 2 and name HB*) (resid 2 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.303 assign (resid 2 and name HE*) (resid 2 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 2 and name HA) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 2 and name HG*) (resid 2 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 2 and name HA) (resid 2 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 2 and name HE*) (resid 2 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 2 and name HB*) (resid 2 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 2 and name HB*) (resid 2 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 2 and name HA) (resid 2 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 2 and name HE*) (resid 2 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== Intraresidue contacts to residue 3 ============ ! assign (resid 3 and name HB*) (resid 3 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name ! assign (resid 3 and name HB*) (resid 3 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 3 and name HB*) (resid 3 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 3 and name HB*) (resid 3 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 3 and name HD2) (resid 3 and name HE1) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (60 viol avg 0.208) assign (resid 3 and name HA) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.858 assign (resid 3 and name HE1) (resid 3 and name HD2) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 3 and name HA) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 3 and name HA) (resid 3 and name HD2) 3.400 1.600 1.600 ! no changes - calc dist 4.129 ! assign (resid 3 and name HD2) (resid 3 and name HD2) 3.400 1.600 1.600 ! geminal protons with same pseudoatom name assign (resid 3 and name HD2) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 3 and name HB*) (resid 3 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 3 and name HD2) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 3 and name HN) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 3 and name HB*) (resid 3 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 3 and name HN) (resid 3 and name HD2) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (68 viol avg 0.267) assign (resid 3 and name HB*) (resid 3 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 3 and name HN) (resid 3 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 3 and name HA) (resid 3 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 3 and name HA) (resid 3 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 3 and name HB*) (resid 3 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 3 and name HD2) (resid 3 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 3 and name HB*) (resid 3 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 3 and name HB*) (resid 3 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 3 and name HE1) (resid 3 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== Intraresidue contacts to residue 4 ============ assign (resid 4 and name HA) (resid 4 and name HG2*) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (85 viol avg 0.330) assign (resid 4 and name HN) (resid 4 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.425 assign (resid 4 and name HG2*) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 4 and name HA) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.067 ! =========== Intraresidue contacts to residue 5 ============ assign (resid 5 and name HB) (resid 5 and name HG2*) 2.300 0.500 0.500 ! no changes - calc dist 2.643 assign (resid 5 and name HG1*) (resid 5 and name HG2*) 2.300 0.500 0.500 ! no changes - calc dist 2.665 assign (resid 5 and name HG1*) (resid 5 and name HG2*) 2.300 0.500 0.500 ! no changes - calc dist 2.755 assign (resid 5 and name HG2*) (resid 5 and name HB) 2.300 0.500 0.500 ! no changes - calc dist 2.765 assign (resid 5 and name HB) (resid 5 and name HD1*) 2.300 0.500 0.500 ! no changes - calc dist 2.797 assign (resid 5 and name HG2*) (resid 5 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 2.802 assign (resid 5 and name HD1*) (resid 5 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 2.928 assign (resid 5 and name HA) (resid 5 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 2.935 ! assign (resid 5 and name HG1*) (resid 5 and name HG1*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 5 and name HB) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.990 assign (resid 5 and name HG2*) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.990 assign (resid 5 and name HG1*) (resid 5 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.005 assign (resid 5 and name HG2*) (resid 5 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.005 ! assign (resid 5 and name HG1*) (resid 5 and name HG1*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 5 and name HA) (resid 5 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.066 assign (resid 5 and name HG2*) (resid 5 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.116 assign (resid 5 and name HD1*) (resid 5 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.161 assign (resid 5 and name HG1*) (resid 5 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 5 and name HA) (resid 5 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.219 assign (resid 5 and name HD1*) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.219 assign (resid 5 and name HN) (resid 5 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.326 assign (resid 5 and name HD1*) (resid 5 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.494 assign (resid 5 and name HG1*) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.509 assign (resid 5 and name HD1*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 5 and name HN) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 5 and name HB) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 5 and name HD1*) (resid 5 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.638 assign (resid 5 and name HA) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 5 and name HN) (resid 5 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 5 and name HG1*) (resid 5 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.771 assign (resid 5 and name HB) (resid 5 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 5 and name HG1*) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 5 and name HA) (resid 5 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 5 and name HG1*) (resid 5 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.930 assign (resid 5 and name HB) (resid 5 and name HG1*) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 5 and name HA) (resid 5 and name HG1*) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 5 and name HN) (resid 5 and name HG2*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 5 and name HG1*) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 5 and name HG2*) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 5 and name HN) (resid 5 and name HG1*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 5 and name HG1*) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 5 and name HN) (resid 5 and name HG1*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 ! =========== Intraresidue contacts to residue 6 ============ assign (resid 6 and name HE1) (resid 6 and name HD1) 2.300 0.500 0.500 ! no changes - calc dist 2.238 assign (resid 6 and name HZ3) (resid 6 and name HH2) 2.300 0.500 0.500 ! no changes - calc dist 2.261 assign (resid 6 and name HH2) (resid 6 and name HZ2) 2.300 0.500 0.500 ! no changes - calc dist 2.263 assign (resid 6 and name HZ2) (resid 6 and name HH2) 2.300 0.500 0.500 ! no changes - calc dist 2.303 assign (resid 6 and name HH2) (resid 6 and name HZ3) 2.300 0.500 0.500 ! no changes - calc dist 2.355 assign (resid 6 and name HD1) (resid 6 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 6 and name HE3) (resid 6 and name HZ3) 2.300 0.500 0.500 ! no changes - calc dist 2.441 assign (resid 6 and name HZ3) (resid 6 and name HE3) 2.300 0.500 0.500 ! no changes - calc dist 2.482 assign (resid 6 and name HE1) (resid 6 and name HZ2) 2.900 1.100 1.100 ! no changes - calc dist 2.830 assign (resid 6 and name HZ2) (resid 6 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 6 and name HA) (resid 6 and name HE3) 2.900 1.100 1.100 ! no changes - calc dist 3.050 assign (resid 6 and name HB*) (resid 6 and name HD1) 2.900 1.100 1.100 ! no changes - calc dist 3.152 assign (resid 6 and name HB*) (resid 6 and name HD1) 2.900 1.100 1.100 ! no changes - calc dist 3.161 assign (resid 6 and name HE3) (resid 6 and name HH2) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (100 viol avg 0.259) assign (resid 6 and name HZ3) (resid 6 and name HZ2) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (100 viol avg 0.261) assign (resid 6 and name HZ2) (resid 6 and name HZ3) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (100 viol avg 0.261) assign (resid 6 and name HA) (resid 6 and name HD1) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (98 viol avg 0.325) assign (resid 6 and name HD1) (resid 6 and name HE3) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 0.795) assign (resid 6 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 6 and name HH2) (resid 6 and name HE3) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (100 viol avg 0.259) assign (resid 6 and name HD1) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.620 assign (resid 6 and name HB*) (resid 6 and name HE3) 2.900 1.100 1.100 ! no changes - calc dist 3.638 assign (resid 6 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.638 assign (resid 6 and name HA) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.655 assign (resid 6 and name HD1) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 6 and name HA) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 6 and name HB*) (resid 6 and name HE3) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 6 and name HA) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.930 ! assign (resid 6 and name HD1) (resid 6 and name HZ3) 3.900 2.100 2.100 ! could be commented out due to major violation after round 3 assign (resid 6 and name HD1) (resid 6 and name HZ2) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 0.817) assign (resid 6 and name HZ2) (resid 6 and name HD1) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 0.817) assign (resid 6 and name HN) (resid 6 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 6 and name HN) (resid 6 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 6 and name HE3) (resid 6 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 6 and name HE3) (resid 6 and name HE1) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (100 viol avg 0.263) ! assign (resid 6 and name HD1) (resid 6 and name HH2) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 6 and name HE3) (resid 6 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 6 and name HE1) (resid 6 and name HH2) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 6 and name HH2) (resid 6 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 6 and name HA) (resid 6 and name HZ3) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 6 and name HB*) (resid 6 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 6 and name HB*) (resid 6 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 6 and name HE1) (resid 6 and name HE3) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 6 and name HE3) (resid 6 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 6 and name HZ3) (resid 6 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 6 and name HB*) (resid 6 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 6 and name HE1) (resid 6 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 6 and name HA) (resid 6 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! assign (resid 6 and name HA) (resid 6 and name HZ2) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 assign (resid 6 and name HE1) (resid 6 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 6 and name HB*) (resid 6 and name HZ3) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 6 and name HE1) (resid 6 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.546 assign (resid 6 and name HZ3) (resid 6 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 ! =========== Intraresidue contacts to residue 7 ============ assign (resid 7 and name HB*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.292 assign (resid 7 and name HA) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.338 assign (resid 7 and name HG*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.494 assign (resid 7 and name HB*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.509 assign (resid 7 and name HB*) (resid 7 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 7 and name HA) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 7 and name HA) (resid 7 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 7 and name HG*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.858 assign (resid 7 and name HG*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 7 and name HN) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 7 and name HB*) (resid 7 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.905 ! assign (resid 7 and name HB*) (resid 7 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 7 and name HG*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 7 and name HB*) (resid 7 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 7 and name HG*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.930 assign (resid 7 and name HA) (resid 7 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 7 and name HA) (resid 7 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 7 and name HG*) (resid 7 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.161 ! assign (resid 7 and name HB*) (resid 7 and name HB*) 3.400 1.600 1.600 ! geminal protons with same pseudoatom name assign (resid 7 and name HB*) (resid 7 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 7 and name HB*) (resid 7 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 7 and name HB*) (resid 7 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 7 and name HG*) (resid 7 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 7 and name HG*) (resid 7 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 7 and name HN) (resid 7 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 7 and name HN) (resid 7 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 7 and name HN) (resid 7 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 7 and name HN) (resid 7 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 ! =========== Intraresidue contacts to residue 8 ============ ! assign (resid 8 and name HG**) (resid 8 and name HG**) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 8 and name HG**) (resid 8 and name HG**) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 8 and name HA) (resid 8 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.258 assign (resid 8 and name HG**) (resid 8 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.306 assign (resid 8 and name HA) (resid 8 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.379 assign (resid 8 and name HG**) (resid 8 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.425 assign (resid 8 and name HB) (resid 8 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.683 assign (resid 8 and name HB) (resid 8 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.683 assign (resid 8 and name HN) (resid 8 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 2.928 assign (resid 8 and name HG**) (resid 8 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.083 assign (resid 8 and name HG**) (resid 8 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.091 assign (resid 8 and name HG**) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 8 and name HB) (resid 8 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.480 assign (resid 8 and name HN) (resid 8 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.524 assign (resid 8 and name HN) (resid 8 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 8 and name HA) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.692 assign (resid 8 and name HG**) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 8 and name HA) (resid 8 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.771 assign (resid 8 and name HB) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.771 assign (resid 8 and name HN) (resid 8 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.982 ! =========== Intraresidue contacts to residue 9 ============ assign (resid 9 and name HG1*) (resid 9 and name HG2*) 2.300 0.500 0.500 ! no changes - calc dist 2.062 assign (resid 9 and name HD1*) (resid 9 and name HG2*) 2.300 0.500 0.500 ! no changes - calc dist 2.357 assign (resid 9 and name HG2*) (resid 9 and name HD1*) 2.300 0.500 0.500 ! no changes - calc dist 2.402 assign (resid 9 and name HA) (resid 9 and name HG2*) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (94 viol avg 0.224) assign (resid 9 and name HB) (resid 9 and name HG2*) 2.300 0.500 0.500 ! no changes - calc dist 2.674 assign (resid 9 and name HA) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 9. (100 viol avg 0.142) assign (resid 9 and name HG1*) (resid 9 and name HD1*) 2.300 0.500 0.500 ! no changes - calc dist 2.781 assign (resid 9 and name HN) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.813 assign (resid 9 and name HG2*) (resid 9 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.099 assign (resid 9 and name HN) (resid 9 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.108 assign (resid 9 and name HD1*) (resid 9 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.134 assign (resid 9 and name HG1*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.161 assign (resid 9 and name HN) (resid 9 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.199 assign (resid 9 and name HG2*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 9 and name HB) (resid 9 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.338 assign (resid 9 and name HA) (resid 9 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.350 assign (resid 9 and name HD1*) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.555 assign (resid 9 and name HB) (resid 9 and name HG1*) 2.900 1.100 1.100 ! no changes - calc dist 3.673 assign (resid 9 and name HN) (resid 9 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 9 and name HB) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 9 and name HB) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 9 and name HG1*) (resid 9 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 9 and name HN) (resid 9 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 9 and name HD1*) (resid 9 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 9 and name HD1*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 9 and name HA) (resid 9 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.129 ! =========== Intraresidue contacts to residue 10 ============ assign (resid 10 and name HA) (resid 10 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.172 assign (resid 10 and name HB*) (resid 10 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.387 assign (resid 10 and name HN) (resid 10 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.618 assign (resid 10 and name HB*) (resid 10 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.665 assign (resid 10 and name HA) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.983 assign (resid 10 and name HN) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.108 ! =========== Intraresidue contacts to residue 11 ============ assign (resid 11 and name HA*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.249 assign (resid 11 and name HN) (resid 11 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.386 ! =========== Intraresidue contacts to residue 12 ============ assign (resid 12 and name HG) (resid 12 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.559 assign (resid 12 and name HG) (resid 12 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.578 assign (resid 12 and name HA) (resid 12 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.598 assign (resid 12 and name HB*) (resid 12 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.618 assign (resid 12 and name HA) (resid 12 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.701 assign (resid 12 and name HD**) (resid 12 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 2.824 assign (resid 12 and name HD**) (resid 12 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 2.877 assign (resid 12 and name HB*) (resid 12 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 2.883 ! assign (resid 12 and name HB*) (resid 12 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name ! assign (resid 12 and name HB*) (resid 12 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 12 and name HA) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.983 assign (resid 12 and name HD**) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.012 assign (resid 12 and name HD**) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.066 assign (resid 12 and name HB*) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 12 and name HN) (resid 12 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.229 assign (resid 12 and name HA) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.326 assign (resid 12 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.374 assign (resid 12 and name HD**) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.412 assign (resid 12 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.452 assign (resid 12 and name HN) (resid 12 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.466 assign (resid 12 and name HD**) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.524 assign (resid 12 and name HA) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.555 assign (resid 12 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 12 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 12 and name HN) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.655 assign (resid 12 and name HG) (resid 12 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (95 viol avg 0.171) assign (resid 12 and name HN) (resid 12 and name HG) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (95 viol avg 0.171) assign (resid 12 and name HB*) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.792 ! =========== Intraresidue contacts to residue 13 ============ ! assign (resid 13 and name HG**) (resid 13 and name HG**) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 13 and name HG**) (resid 13 and name HG**) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 13 and name HA) (resid 13 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.495 assign (resid 13 and name HA) (resid 13 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.626 assign (resid 13 and name HB) (resid 13 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.661 assign (resid 13 and name HG**) (resid 13 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.665 assign (resid 13 and name HB) (resid 13 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.669 assign (resid 13 and name HG**) (resid 13 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.730 assign (resid 13 and name HN) (resid 13 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.755 assign (resid 13 and name HN) (resid 13 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 2.962 assign (resid 13 and name HG**) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.020 assign (resid 13 and name HG**) (resid 13 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.074 assign (resid 13 and name HG**) (resid 13 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.116 assign (resid 13 and name HG**) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.170 assign (resid 13 and name HN) (resid 13 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.509 assign (resid 13 and name HB) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 13 and name HA) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 13 and name HB) (resid 13 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 13 and name HN) (resid 13 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 13 and name HA) (resid 13 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.956 ! =========== Intraresidue contacts to residue 14 ============ assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.277 assign (resid 14 and name HB*) (resid 14 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.411 assign (resid 14 and name HA) (resid 14 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.099 assign (resid 14 and name HN) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.152 ! =========== Intraresidue contacts to residue 15 ============ assign (resid 15 and name HG) (resid 15 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 1.987 assign (resid 15 and name HD**) (resid 15 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.138 assign (resid 15 and name HG) (resid 15 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.308 assign (resid 15 and name HD**) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.453 assign (resid 15 and name HD**) (resid 15 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.472 assign (resid 15 and name HA) (resid 15 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.571 assign (resid 15 and name HB*) (resid 15 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.674 assign (resid 15 and name HG) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.730 assign (resid 15 and name HA) (resid 15 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 2.830 assign (resid 15 and name HG) (resid 15 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (47 viol avg 0.308) assign (resid 15 and name HD**) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.012 assign (resid 15 and name HG) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.012 assign (resid 15 and name HD**) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.020 assign (resid 15 and name HN) (resid 15 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.050 assign (resid 15 and name HN) (resid 15 and name HG) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (47 viol avg 0.308) assign (resid 15 and name HD**) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.152 assign (resid 15 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.303 assign (resid 15 and name HN) (resid 15 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.374 assign (resid 15 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.399 assign (resid 15 and name HD**) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.524 assign (resid 15 and name HN) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 15 and name HN) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.571 ! =========== Intraresidue contacts to residue 16 ============ assign (resid 16 and name HB*) (resid 16 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.045 assign (resid 16 and name HA) (resid 16 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.306 assign (resid 16 and name HD**) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.360 assign (resid 16 and name HG) (resid 16 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.450 assign (resid 16 and name HN) (resid 16 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.665 assign (resid 16 and name HD**) (resid 16 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.706 assign (resid 16 and name HD**) (resid 16 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.750 assign (resid 16 and name HD**) (resid 16 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 2.819 assign (resid 16 and name HB*) (resid 16 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.824 assign (resid 16 and name HB*) (resid 16 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 2.830 assign (resid 16 and name HG) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.836 assign (resid 16 and name HG) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.853 assign (resid 16 and name HA) (resid 16 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 2.865 assign (resid 16 and name HN) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.020 assign (resid 16 and name HB*) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.116 assign (resid 16 and name HA) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.125 ! =========== Intraresidue contacts to residue 17 ============ assign (resid 17 and name HG2*) (resid 17 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.459 assign (resid 17 and name HA) (resid 17 and name HG2*) 2.300 0.500 0.500 ! no changes - calc dist 2.466 assign (resid 17 and name HB) (resid 17 and name HG2*) 2.300 0.500 0.500 ! no changes - calc dist 2.506 assign (resid 17 and name HN) (resid 17 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.134 assign (resid 17 and name HB) (resid 17 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.260 assign (resid 17 and name HN) (resid 17 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.362 assign (resid 17 and name HG2*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.494 assign (resid 17 and name HB) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 17 and name HA) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.673 assign (resid 17 and name HG2*) (resid 17 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.771 assign (resid 17 and name HA) (resid 17 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 17 and name HN) (resid 17 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.634 ! =========== Intraresidue contacts to residue 18 ============ assign (resid 18 and name HD*) (resid 18 and name HE*) 2.300 0.500 0.500 ! lengthened - calc dist 1.396 assign (resid 18 and name HZ) (resid 18 and name HE*) 2.300 0.500 0.500 ! lengthened - calc dist 1.603 assign (resid 18 and name HE*) (resid 18 and name HZ) 2.300 0.500 0.500 ! lengthened - calc dist 1.606 assign (resid 18 and name HE*) (resid 18 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.294 assign (resid 18 and name HZ) (resid 18 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.970) assign (resid 18 and name HA) (resid 18 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.527 assign (resid 18 and name HD*) (resid 18 and name HZ) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.970) assign (resid 18 and name HA) (resid 18 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.730 assign (resid 18 and name HB*) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.948 assign (resid 18 and name HB*) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.005 assign (resid 18 and name HN) (resid 18 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.091 assign (resid 18 and name HN) (resid 18 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.170 assign (resid 18 and name HA) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.326 assign (resid 18 and name HB*) (resid 18 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.386 assign (resid 18 and name HB*) (resid 18 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 18 and name HN) (resid 18 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 18 and name HA) (resid 18 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 18 and name HD*) (resid 18 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 18 and name HN) (resid 18 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 18 and name HN) (resid 18 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 18 and name HA) (resid 18 and name HZ) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 18 and name HE*) (resid 18 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.241 ! =========== Intraresidue contacts to residue 19 ============ assign (resid 19 and name HA) (resid 19 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 1.931 assign (resid 19 and name HG) (resid 19 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.066 assign (resid 19 and name HD**) (resid 19 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.157 assign (resid 19 and name HB*) (resid 19 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.206 assign (resid 19 and name HN) (resid 19 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.277 assign (resid 19 and name HD**) (resid 19 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.277 assign (resid 19 and name HD**) (resid 19 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.379 assign (resid 19 and name HB*) (resid 19 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.506 assign (resid 19 and name HG) (resid 19 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (45 viol avg 0.880) assign (resid 19 and name HD**) (resid 19 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.556 assign (resid 19 and name HD**) (resid 19 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.674 assign (resid 19 and name HN) (resid 19 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 2.941 assign (resid 19 and name HA) (resid 19 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 2.969 assign (resid 19 and name HB*) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.170 assign (resid 19 and name HB*) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 19 and name HB*) (resid 19 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.260 assign (resid 19 and name HA) (resid 19 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.292 assign (resid 19 and name HN) (resid 19 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.326 assign (resid 19 and name HB*) (resid 19 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.425 assign (resid 19 and name HA) (resid 19 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.438 assign (resid 19 and name HN) (resid 19 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.438 assign (resid 19 and name HG) (resid 19 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.555 assign (resid 19 and name HG) (resid 19 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 19 and name HB*) (resid 19 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 3.692 assign (resid 19 and name HB*) (resid 19 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 3.730 ! =========== 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 2.399 assign (resid 20 and name HN) (resid 20 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.499 assign (resid 20 and name HB*) (resid 20 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.530 assign (resid 20 and name HB*) (resid 20 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.824 assign (resid 20 and name HA) (resid 20 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.883 assign (resid 20 and name HN) (resid 20 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.108 ! =========== Intraresidue contacts to residue 21 ============ assign (resid 21 and name HB*) (resid 21 and name HE*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 1.127) assign (resid 21 and name HB*) (resid 21 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.781 assign (resid 21 and name HB*) (resid 21 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.853 assign (resid 21 and name HA) (resid 21 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.948 assign (resid 21 and name HN) (resid 21 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.976 assign (resid 21 and name HD*) (resid 21 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.125 assign (resid 21 and name HA) (resid 21 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.134 assign (resid 21 and name HE*) (resid 21 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.143 assign (resid 21 and name HA) (resid 21 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.638 assign (resid 21 and name HA) (resid 21 and name HE*) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (92 viol avg 0.879) assign (resid 21 and name HN) (resid 21 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.956 ! assign (resid 21 and name HA) (resid 21 and name HZ) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 21 and name HD*) (resid 21 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 21 and name HN) (resid 21 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 21 and name HB*) (resid 21 and name HZ) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (100 viol avg 0.187) assign (resid 21 and name HZ) (resid 21 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 21 and name HE*) (resid 21 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 21 and name HN) (resid 21 and name HZ) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== Intraresidue contacts to residue 22 ============ assign (resid 22 and name HA*) (resid 22 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.066 assign (resid 22 and name HN) (resid 22 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.350 ! =========== Intraresidue contacts to residue 23 ============ assign (resid 23 and name HZ) (resid 23 and name HE*) 2.300 0.500 0.500 ! lengthened - calc dist 1.792 assign (resid 23 and name HE*) (resid 23 and name HZ) 2.300 0.500 0.500 ! no changes - calc dist 1.800 assign (resid 23 and name HD*) (resid 23 and name HZ) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.970) assign (resid 23 and name HA) (resid 23 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.755 assign (resid 23 and name HZ) (resid 23 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.970) ! assign (resid 23 and name HB*) (resid 23 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 23 and name HB*) (resid 23 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.890 ! assign (resid 23 and name HB*) (resid 23 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 23 and name HB*) (resid 23 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.976 assign (resid 23 and name HB*) (resid 23 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.229 assign (resid 23 and name HD*) (resid 23 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.270 assign (resid 23 and name HD*) (resid 23 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.281 assign (resid 23 and name HA) (resid 23 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.374 assign (resid 23 and name HB*) (resid 23 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.374 assign (resid 23 and name HN) (resid 23 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.412 assign (resid 23 and name HA) (resid 23 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.425 assign (resid 23 and name HN) (resid 23 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 23 and name HB*) (resid 23 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 23 and name HN) (resid 23 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 23 and name HA) (resid 23 and name HE*) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (40 viol avg 0.664) assign (resid 23 and name HB*) (resid 23 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 23 and name HB*) (resid 23 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 23 and name HD*) (resid 23 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 23 and name HB*) (resid 23 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 23 and name HE*) (resid 23 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 23 and name HE*) (resid 23 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 23 and name HN) (resid 23 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 23 and name HN) (resid 23 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 ! assign (resid 23 and name HA) (resid 23 and name HZ) 3.900 2.100 2.100 ! could be commented out due to major violation after round 7 assign (resid 23 and name HE*) (resid 23 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== Intraresidue contacts to residue 24 ============ assign (resid 24 and name HE1) (resid 24 and name HD1) 2.300 0.500 0.500 ! no changes - calc dist 1.985 assign (resid 24 and name HD1) (resid 24 and name HE1) 2.300 0.500 0.500 ! no changes - calc dist 2.087 assign (resid 24 and name HH2) (resid 24 and name HZ3) 2.300 0.500 0.500 ! no changes - calc dist 2.215 assign (resid 24 and name HZ2) (resid 24 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 24 and name HZ3) (resid 24 and name HH2) 2.300 0.500 0.500 ! no changes - calc dist 2.228 ! assign (resid 24 and name HH2) (resid 24 and name HD1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 4 ! assign (resid 24 and name HD1) (resid 24 and name HH2) 3.900 2.100 2.100 ! could be commented out due to major violation after round 4 assign (resid 24 and name HE1) (resid 24 and name HZ2) 2.300 0.500 0.500 ! no changes - calc dist 2.631 assign (resid 24 and name HZ3) (resid 24 and name HE3) 2.300 0.500 0.500 ! no changes - calc dist 2.631 assign (resid 24 and name HE3) (resid 24 and name HZ3) 2.300 0.500 0.500 ! no changes - calc dist 2.692 assign (resid 24 and name HA) (resid 24 and name HD1) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (61 viol avg 0.857) assign (resid 24 and name HB*) (resid 24 and name HD1) 2.900 1.100 1.100 ! no changes - calc dist 2.890 assign (resid 24 and name HD1) (resid 24 and name HE3) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 0.666) ! assign (resid 24 and name HD1) (resid 24 and name HZ3) 3.900 2.100 2.100 ! could be commented out due to major violation after round 4 assign (resid 24 and name HE3) (resid 24 and name HD1) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 0.666) ! assign (resid 24 and name HZ3) (resid 24 and name HD1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 4 assign (resid 24 and name HB*) (resid 24 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.249 assign (resid 24 and name HB*) (resid 24 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.292 assign (resid 24 and name HB*) (resid 24 and name HD1) 2.900 1.100 1.100 ! no changes - calc dist 3.303 assign (resid 24 and name HA) (resid 24 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.374 assign (resid 24 and name HA) (resid 24 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.386 assign (resid 24 and name HD1) (resid 24 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.425 assign (resid 24 and name HE3) (resid 24 and name HH2) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (100 viol avg 0.262) assign (resid 24 and name HN) (resid 24 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.555 assign (resid 24 and name HN) (resid 24 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.587 ! assign (resid 24 and name HB*) (resid 24 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 24 and name HH2) (resid 24 and name HE3) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (100 viol avg 0.262) assign (resid 24 and name HB*) (resid 24 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.603 ! assign (resid 24 and name HB*) (resid 24 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 24 and name HB*) (resid 24 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.620 assign (resid 24 and name HN) (resid 24 and name HD1) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (59 viol avg 1.164) assign (resid 24 and name HB*) (resid 24 and name HE3) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 24 and name HB*) (resid 24 and name HE3) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 24 and name HA) (resid 24 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 24 and name HA) (resid 24 and name HE3) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (91 viol avg 0.703) assign (resid 24 and name HN) (resid 24 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 24 and name HD1) (resid 24 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 24 and name HD1) (resid 24 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 24 and name HE3) (resid 24 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 24 and name HE3) (resid 24 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 24 and name HN) (resid 24 and name HE3) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 24 and name HE3) (resid 24 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 24 and name HE1) (resid 24 and name HH2) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 24 and name HH2) (resid 24 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 24 and name HA) (resid 24 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 24 and name HB*) (resid 24 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 24 and name HE1) (resid 24 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 24 and name HB*) (resid 24 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 24 and name HB*) (resid 24 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! assign (resid 24 and name HZ3) (resid 24 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 3 ! assign (resid 24 and name HA) (resid 24 and name HZ3) 3.900 2.100 2.100 ! could be commented out due to major violation after round 3 assign (resid 24 and name HE1) (resid 24 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 24 and name HE3) (resid 24 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 24 and name HZ3) (resid 24 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 ! =========== Intraresidue contacts to residue 25 ============ assign (resid 25 and name HB*) (resid 25 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.268 assign (resid 25 and name HG) (resid 25 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.321 assign (resid 25 and name HD**) (resid 25 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.571 assign (resid 25 and name HD**) (resid 25 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.594 assign (resid 25 and name HA) (resid 25 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.639 assign (resid 25 and name HD**) (resid 25 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.730 assign (resid 25 and name HB*) (resid 25 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 2.824 ! assign (resid 25 and name HB*) (resid 25 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 25 and name HB*) (resid 25 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.303 assign (resid 25 and name HA) (resid 25 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.338 assign (resid 25 and name HN) (resid 25 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.466 assign (resid 25 and name HD**) (resid 25 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 25 and name HB*) (resid 25 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.692 assign (resid 25 and name HA) (resid 25 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 25 and name HA) (resid 25 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 25 and name HB*) (resid 25 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 25 and name HN) (resid 25 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 25 and name HB*) (resid 25 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.956 assign (resid 25 and name HB*) (resid 25 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.956 assign (resid 25 and name HA) (resid 25 and name HG) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 25 and name HN) (resid 25 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 25 and name HG) (resid 25 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 25 and name HN) (resid 25 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 25 and name HN) (resid 25 and name HG) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 25 and name HG) (resid 25 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.527 ! =========== Intraresidue contacts to residue 26 ============ assign (resid 26 and name HD*) (resid 26 and name HE*) 2.300 0.500 0.500 ! lengthened - calc dist 1.455 assign (resid 26 and name HE*) (resid 26 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.502 assign (resid 26 and name HB*) (resid 26 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.074 assign (resid 26 and name HA) (resid 26 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.116 assign (resid 26 and name HB*) (resid 26 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.116 ! assign (resid 26 and name HB*) (resid 26 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 26 and name HB*) (resid 26 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.143 ! assign (resid 26 and name HB*) (resid 26 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 26 and name HA) (resid 26 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.229 assign (resid 26 and name HA) (resid 26 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.249 assign (resid 26 and name HB*) (resid 26 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.281 assign (resid 26 and name HN) (resid 26 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.362 assign (resid 26 and name HA) (resid 26 and name HE*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (60 viol avg 0.717) assign (resid 26 and name HB*) (resid 26 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.425 assign (resid 26 and name HD*) (resid 26 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.452 assign (resid 26 and name HB*) (resid 26 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.452 assign (resid 26 and name HN) (resid 26 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.509 assign (resid 26 and name HD*) (resid 26 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 26 and name HN) (resid 26 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 26 and name HN) (resid 26 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.692 assign (resid 26 and name HB*) (resid 26 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 26 and name HB*) (resid 26 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 26 and name HD*) (resid 26 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 26 and name HE*) (resid 26 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 26 and name HB*) (resid 26 and name HZ) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (99 viol avg 0.173) assign (resid 26 and name HE*) (resid 26 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 26 and name HE*) (resid 26 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 26 and name HN) (resid 26 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 26 and name HN) (resid 26 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 26 and name HZ) (resid 26 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (99 viol avg 0.173) assign (resid 26 and name HZ) (resid 26 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 26 and name HE*) (resid 26 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! =========== Intraresidue contacts to residue 27 ============ ! assign (resid 27 and name HE*) (resid 27 and name HE*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 27 and name HE*) (resid 27 and name HE*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 27 and name HA) (resid 27 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.066 assign (resid 27 and name HD*) (resid 27 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.260 assign (resid 27 and name HG*) (resid 27 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.326 assign (resid 27 and name HB*) (resid 27 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.374 assign (resid 27 and name HD*) (resid 27 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.374 assign (resid 27 and name HG*) (resid 27 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.386 assign (resid 27 and name HB*) (resid 27 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.399 assign (resid 27 and name HG*) (resid 27 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.412 assign (resid 27 and name HG*) (resid 27 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.412 assign (resid 27 and name HB*) (resid 27 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.466 assign (resid 27 and name HA) (resid 27 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.466 assign (resid 27 and name HB*) (resid 27 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.524 assign (resid 27 and name HD*) (resid 27 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 27 and name HG*) (resid 27 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 27 and name HG*) (resid 27 and name HZ*) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 27 and name HG*) (resid 27 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 27 and name HA) (resid 27 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.673 assign (resid 27 and name HN) (resid 27 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 27 and name HA) (resid 27 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 27 and name HD*) (resid 27 and name HZ*) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 27 and name HN) (resid 27 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 27 and name HB*) (resid 27 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 27 and name HA) (resid 27 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 27 and name HD*) (resid 27 and name HZ*) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 27 and name HB*) (resid 27 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.956 assign (resid 27 and name HE*) (resid 27 and name HZ*) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 27 and name HA) (resid 27 and name HZ*) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 27 and name HE*) (resid 27 and name HZ*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 27 and name HZ*) (resid 27 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 27 and name HN) (resid 27 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 27 and name HN) (resid 27 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 27 and name HE*) (resid 27 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 27 and name HD*) (resid 27 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 27 and name HZ*) (resid 27 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 27 and name HD*) (resid 27 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 27 and name HG*) (resid 27 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 27 and name HE*) (resid 27 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 27 and name HD*) (resid 27 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 27 and name HG*) (resid 27 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 27 and name HE*) (resid 27 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 27 and name HE*) (resid 27 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 27 and name HD*) (resid 27 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 27 and name HZ*) (resid 27 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 27 and name HE*) (resid 27 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 27 and name HN) (resid 27 and name HZ*) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 27 and name HZ*) (resid 27 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 27 and name HB*) (resid 27 and name HZ*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 27 and name HD*) (resid 27 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 27 and name HE*) (resid 27 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 27 and name HZ*) (resid 27 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 27 and name HB*) (resid 27 and name HZ*) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 27 and name HZ*) (resid 27 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 27 and name HN) (resid 27 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 27 and name HB*) (resid 27 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HN) (resid 27 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HD*) (resid 27 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HE*) (resid 27 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HA) (resid 27 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 27 and name HZ*) (resid 27 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 27 and name HA) (resid 27 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 27 and name HB*) (resid 27 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 27 and name HB*) (resid 27 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 27 and name HZ*) (resid 27 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 27 and name HE*) (resid 27 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 27 and name HB*) (resid 27 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 27 and name HE*) (resid 27 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 27 and name HE*) (resid 27 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== Intraresidue contacts to residue 28 ============ assign (resid 28 and name HE*) (resid 28 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.445 assign (resid 28 and name HD*) (resid 28 and name HE*) 2.300 0.500 0.500 ! lengthened - calc dist 1.489 assign (resid 28 and name HA) (resid 28 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.765 assign (resid 28 and name HD*) (resid 28 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.074 assign (resid 28 and name HB*) (resid 28 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.108 assign (resid 28 and name HA) (resid 28 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.134 assign (resid 28 and name HB*) (resid 28 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.134 assign (resid 28 and name HB*) (resid 28 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.152 assign (resid 28 and name HN) (resid 28 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.161 assign (resid 28 and name HA) (resid 28 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.199 assign (resid 28 and name HA) (resid 28 and name HE*) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (83 viol avg 1.066) assign (resid 28 and name HB*) (resid 28 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 28 and name HB*) (resid 28 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.555 assign (resid 28 and name HD*) (resid 28 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 28 and name HN) (resid 28 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 28 and name HN) (resid 28 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.692 assign (resid 28 and name HD*) (resid 28 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 28 and name HB*) (resid 28 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 28 and name HB*) (resid 28 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 28 and name HB*) (resid 28 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 28 and name HD*) (resid 28 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 28 and name HA) (resid 28 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.858 ! assign (resid 28 and name HB*) (resid 28 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name ! assign (resid 28 and name HB*) (resid 28 and name HB*) 2.900 1.100 1.100 ! geminal protons with same pseudoatom name assign (resid 28 and name HE*) (resid 28 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 28 and name HN) (resid 28 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 28 and name HN) (resid 28 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (44 viol avg 0.631) assign (resid 28 and name HE*) (resid 28 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 28 and name HE*) (resid 28 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 28 and name HE*) (resid 28 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== Intraresidue contacts to residue 29 ============ assign (resid 29 and name HA) (resid 29 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.213 assign (resid 29 and name HD**) (resid 29 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.336 assign (resid 29 and name HD**) (resid 29 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.935 assign (resid 29 and name HN) (resid 29 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.005 assign (resid 29 and name HB*) (resid 29 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.386 assign (resid 29 and name HA) (resid 29 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.452 assign (resid 29 and name HB*) (resid 29 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 29 and name HA) (resid 29 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 29 and name HB*) (resid 29 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 29 and name HN) (resid 29 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.620 assign (resid 29 and name HB*) (resid 29 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.638 assign (resid 29 and name HA) (resid 29 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.655 assign (resid 29 and name HG) (resid 29 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (40 viol avg 0.401) assign (resid 29 and name HN) (resid 29 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.956 assign (resid 29 and name HN) (resid 29 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 29 and name HN) (resid 29 and name HG) 3.400 1.600 1.600 ! no changes - calc dist 4.267 ! =========== Intraresidue contacts to residue 30 ============ ! assign (resid 30 and name HE2*) (resid 30 and name HE2*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 30 and name HE2*) (resid 30 and name HE2*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 30 and name HB*) (resid 30 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 30 and name HB*) (resid 30 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 30 and name HA) (resid 30 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.915 assign (resid 30 and name HA) (resid 30 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.983 assign (resid 30 and name HB*) (resid 30 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.983 assign (resid 30 and name HN) (resid 30 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.152 assign (resid 30 and name HB*) (resid 30 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.189 assign (resid 30 and name HA) (resid 30 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 30 and name HA) (resid 30 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 30 and name HB*) (resid 30 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.219 assign (resid 30 and name HB*) (resid 30 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.219 assign (resid 30 and name HB*) (resid 30 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.219 assign (resid 30 and name HG*) (resid 30 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.239 assign (resid 30 and name HB*) (resid 30 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.281 assign (resid 30 and name HG*) (resid 30 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.303 assign (resid 30 and name HB*) (resid 30 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.326 assign (resid 30 and name HB*) (resid 30 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.338 assign (resid 30 and name HA) (resid 30 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.350 assign (resid 30 and name HG*) (resid 30 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 30 and name HN) (resid 30 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 30 and name HN) (resid 30 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 30 and name HG*) (resid 30 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 30 and name HG*) (resid 30 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 30 and name HG*) (resid 30 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 30 and name HG*) (resid 30 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 30 and name HN) (resid 30 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 30 and name HG*) (resid 30 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 30 and name HN) (resid 30 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 30 and name HG*) (resid 30 and name HE2*) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 30 and name HG*) (resid 30 and name HE2*) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 30 and name HE2*) (resid 30 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 30 and name HE2*) (resid 30 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 30 and name HG*) (resid 30 and name HE2*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 30 and name HG*) (resid 30 and name HE2*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 30 and name HE2*) (resid 30 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 30 and name HE2*) (resid 30 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 30 and name HA) (resid 30 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 30 and name HA) (resid 30 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 30 and name HE2*) (resid 30 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 30 and name HB*) (resid 30 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 30 and name HN) (resid 30 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 30 and name HB*) (resid 30 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 30 and name HE2*) (resid 30 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 30 and name HE2*) (resid 30 and name HA) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 30 and name HE2*) (resid 30 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 30 and name HB*) (resid 30 and name HE2*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 30 and name HN) (resid 30 and name HE2*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 30 and name HE2*) (resid 30 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== Intraresidue contacts to residue 31 ============ assign (resid 31 and name HG*) (resid 31 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.402 assign (resid 31 and name HD*) (resid 31 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.523 assign (resid 31 and name HD*) (resid 31 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.602 assign (resid 31 and name HG*) (resid 31 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.631 assign (resid 31 and name HA) (resid 31 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.928 assign (resid 31 and name HA) (resid 31 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.125 assign (resid 31 and name HB*) (resid 31 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.125 assign (resid 31 and name HB*) (resid 31 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.229 assign (resid 31 and name HA) (resid 31 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.303 assign (resid 31 and name HN) (resid 31 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.425 assign (resid 31 and name HB*) (resid 31 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.480 assign (resid 31 and name HN) (resid 31 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.494 assign (resid 31 and name HN) (resid 31 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 31 and name HB*) (resid 31 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 31 and name HA) (resid 31 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 31 and name HD*) (resid 31 and name HZ*) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 31 and name HG*) (resid 31 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 31 and name HA) (resid 31 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 31 and name HA) (resid 31 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 31 and name HG*) (resid 31 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 31 and name HB*) (resid 31 and name HZ*) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 31 and name HG*) (resid 31 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 31 and name HG*) (resid 31 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 31 and name HD*) (resid 31 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 31 and name HN) (resid 31 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 31 and name HE*) (resid 31 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 31 and name HG*) (resid 31 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 31 and name HN) (resid 31 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 31 and name HE*) (resid 31 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 31 and name HG*) (resid 31 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 31 and name HD*) (resid 31 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 31 and name HZ*) (resid 31 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 31 and name HB*) (resid 31 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 31 and name HB*) (resid 31 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 31 and name HN) (resid 31 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 31 and name HE*) (resid 31 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 31 and name HZ*) (resid 31 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 31 and name HE*) (resid 31 and name HZ*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 31 and name HB*) (resid 31 and name HZ*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 31 and name HE*) (resid 31 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 31 and name HZ*) (resid 31 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 31 and name HZ*) (resid 31 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 31 and name HG*) (resid 31 and name HZ*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 31 and name HZ*) (resid 31 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== Intraresidue contacts to residue 32 ============ ! assign (resid 32 and name HB*) (resid 32 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 32 and name HB*) (resid 32 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 32 and name HB*) (resid 32 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.035 assign (resid 32 and name HA) (resid 32 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.116 assign (resid 32 and name HG*) (resid 32 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.170 assign (resid 32 and name HA) (resid 32 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.338 assign (resid 32 and name HB*) (resid 32 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.425 assign (resid 32 and name HB*) (resid 32 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.438 assign (resid 32 and name HN) (resid 32 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.466 assign (resid 32 and name HB*) (resid 32 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.466 assign (resid 32 and name HG*) (resid 32 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.638 assign (resid 32 and name HN) (resid 32 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.655 assign (resid 32 and name HN) (resid 32 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 32 and name HN) (resid 32 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.858 assign (resid 32 and name HA) (resid 32 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 32 and name HG*) (resid 32 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 32 and name HE*) (resid 32 and name HZ*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 32 and name HE*) (resid 32 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 32 and name HZ*) (resid 32 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 32 and name HE*) (resid 32 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.546 ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 1 ============ ! =========== i+1 contacts to residue 2 ============ assign (resid 2 and name HA) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.673 ! assign (resid 2 and name HA) (resid 3 and name HD2) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign (resid 2 and name HB*) (resid 3 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 2 and name HA) (resid 3 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 3 and name HN) (resid 2 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 3 and name HN) (resid 2 and name HD*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 3 ============ assign (resid 3 and name HA) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 4 and name HA) (resid 3 and name HE1) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (41 viol avg 0.256) assign (resid 3 and name HE1) (resid 4 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 3 and name HA) (resid 4 and name HG2*) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 3 and name HB*) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 3 and name HD2) (resid 4 and name HG2*) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 4 and name HN) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 3 and name HB*) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 4 and name HN) (resid 3 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 4 and name HN) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 4 and name HN) (resid 3 and name HD2) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 4 and name HN) (resid 3 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 3 and name HE1) (resid 4 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 3 and name HB*) (resid 4 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 4 and name HG2*) (resid 3 and name HD2) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 3 and name HB*) (resid 4 and name HG2*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 3 and name HD2) (resid 4 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 4 and name HA) (resid 3 and name HD2) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 4 and name HG2*) (resid 3 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 3 and name HN) (resid 4 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 4 and name HN) (resid 3 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 4 ============ assign (resid 4 and name HA) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.260 assign (resid 5 and name HN) (resid 4 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.655 assign (resid 4 and name HA) (resid 5 and name HD1*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (54 viol avg 0.862) assign (resid 4 and name HG2*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 4 and name HA) (resid 5 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.067 ! assign (resid 4 and name HA) (resid 5 and name HB) 3.900 2.100 2.100 ! could be commented out due to major violation after round 8 assign (resid 5 and name HN) (resid 4 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 4 and name HA) (resid 5 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 4 and name HA) (resid 5 and name HG1*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 4 and name HN) (resid 5 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 5 ============ assign (resid 6 and name HN) (resid 5 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.091 ! assign (resid 5 and name HD1*) (resid 6 and name HD1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign (resid 5 and name HD1*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.362 assign (resid 6 and name HA) (resid 5 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 6 and name HN) (resid 5 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.129 ! assign (resid 5 and name HD1*) (resid 6 and name HE1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 7 assign (resid 5 and name HA) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 5 and name HB) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 5 and name HN) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 6 and name HN) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 6 and name HE3) (resid 5 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 5 and name HD1*) (resid 6 and name HE3) 3.400 1.600 1.600 ! no changes - calc dist 4.432 ! assign (resid 6 and name HE1) (resid 5 and name HD1*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 7 assign (resid 6 and name HN) (resid 5 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 6 and name HB*) (resid 5 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 6 and name HB*) (resid 5 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.821 ! assign (resid 5 and name HG2*) (resid 6 and name HD1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 6 and name HA) (resid 5 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 5 and name HD1*) (resid 6 and name HZ2) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 5 and name HG2*) (resid 6 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 6 and name HA) (resid 5 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 6 and name HE3) (resid 5 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 5 and name HD1*) (resid 6 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 6 and name HA) (resid 5 and name HG1*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 6 and name HZ2) (resid 5 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 5 and name HG1*) (resid 6 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 5 and name HD1*) (resid 6 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 5 and name HG2*) (resid 6 and name HE3) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 6 and name HA) (resid 5 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 6 and name HH2) (resid 5 and name HD1*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 5 and name HD1*) (resid 6 and name HH2) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 6 and name HZ3) (resid 5 and name HD1*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 5 and name HD1*) (resid 6 and name HZ3) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 6 and name HE3) (resid 5 and name HG2*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 6 ============ assign (resid 6 and name HN) (resid 7 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 7 and name HN) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.161 ! assign (resid 7 and name HA) (resid 6 and name HE3) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 6 and name HB*) (resid 7 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 6 and name HB*) (resid 7 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 6 and name HA) (resid 7 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.893 ! assign (resid 6 and name HE3) (resid 7 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 7 and name HN) (resid 6 and name HE3) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 6 and name HN) (resid 7 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 7 and name HN) (resid 6 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 7 and name HN) (resid 6 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 6 and name HE3) (resid 7 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 7 and name HG*) (resid 6 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! assign (resid 7 and name HA) (resid 6 and name HZ3) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 assign (resid 7 and name HG*) (resid 6 and name HD1) 3.900 2.100 2.100 ! shortened - calc dist 6.241 ! =========== i+1 contacts to residue 7 ============ assign (resid 7 and name HA) (resid 8 and name HG**) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (88 viol avg 0.284) assign (resid 8 and name HA) (resid 7 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (77 viol avg 0.679) assign (resid 8 and name HN) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 8 and name HN) (resid 7 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.930 assign (resid 7 and name HN) (resid 8 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 7 and name HN) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 7 and name HA) (resid 8 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 7 and name HB*) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 7 and name HB*) (resid 8 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 8 and name HG**) (resid 7 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 8 and name HN) (resid 7 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 7 and name HG*) (resid 8 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 8 and name HG**) (resid 7 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 7 and name HN) (resid 8 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 7 and name HN) (resid 8 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (43 viol avg 0.223) assign (resid 7 and name HG*) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 8 and name HA) (resid 7 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 8 and name HG**) (resid 7 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 8 and name HG**) (resid 7 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 8 and name HN) (resid 7 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 7 and name HB*) (resid 8 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 7 and name HG*) (resid 8 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 8 and name HG**) (resid 7 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 8 and name HN) (resid 7 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 7 and name HG*) (resid 8 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 7 and name HG*) (resid 8 and name HG**) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 8 and name HA) (resid 7 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 8 ============ assign (resid 8 and name HB) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 8 and name HN) (resid 9 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 9 and name HN) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 8 and name HB) (resid 9 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 9 and name HB) (resid 8 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 9 and name HD1*) (resid 8 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 9 and name HD1*) (resid 8 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 8 and name HB) (resid 9 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 8 and name HN) (resid 9 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! =========== i+1 contacts to residue 9 ============ assign (resid 10 and name HN) (resid 9 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 9 and name HG1*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.260 assign (resid 9 and name HG2*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.303 assign (resid 9 and name HA) (resid 10 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 0.674) assign (resid 10 and name HB*) (resid 9 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.452 assign (resid 10 and name HB*) (resid 9 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 0.674) assign (resid 10 and name HA) (resid 9 and name HG2*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (89 viol avg 0.236) assign (resid 9 and name HB) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 9 and name HG2*) (resid 10 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 10 and name HN) (resid 9 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 10 and name HN) (resid 9 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 9 and name HD1*) (resid 10 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 9 and name HD1*) (resid 10 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 10 and name HB*) (resid 9 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 10 and name HA) (resid 9 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 9 and name HD1*) (resid 10 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+1 contacts to residue 10 ============ ! =========== 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 3.711 assign (resid 12 and name HN) (resid 11 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.956 ! =========== i+1 contacts to residue 12 ============ assign (resid 13 and name HG**) (resid 12 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.459 assign (resid 12 and name HD**) (resid 13 and name HG**) 2.300 0.500 0.500 ! no changes - calc dist 2.639 assign (resid 13 and name HN) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 12 and name HB*) (resid 13 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.673 assign (resid 12 and name HN) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 13 and name HG**) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 12 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.930 assign (resid 13 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 12 and name HB*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 12 and name HA) (resid 13 and name HG**) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 13 and name HN) (resid 12 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 13 and name HG**) (resid 12 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 13 and name HA) (resid 12 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 12 and name HN) (resid 13 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 13 and name HA) (resid 12 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 12 and name HB*) (resid 13 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 13 and name HN) (resid 12 and name HG) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 13 and name HB) (resid 12 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 13 and name HA) (resid 12 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 12 and name HN) (resid 13 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 12 and name HG) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 12 and name HA) (resid 13 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 12 and name HB*) (resid 13 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 13 and name HA) (resid 12 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 12 and name HG) (resid 13 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 13 and name HA) (resid 12 and name HG) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 13 and name HB) (resid 12 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 12 and name HB*) (resid 13 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 13 and name HB) (resid 12 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! =========== i+1 contacts to residue 13 ============ assign (resid 13 and name HN) (resid 14 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.990 assign (resid 14 and name HB*) (resid 13 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.170 assign (resid 14 and name HN) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.180 assign (resid 13 and name HG**) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.281 assign (resid 13 and name HN) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.399 assign (resid 13 and name HB) (resid 14 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 14 and name HB*) (resid 13 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (95 viol avg 0.735) assign (resid 14 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 13 and name HB) (resid 14 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 13 and name HN) (resid 14 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 13 and name HA) (resid 14 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 14 and name HA) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 14 and name HA) (resid 13 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.055 ! =========== i+1 contacts to residue 14 ============ assign (resid 15 and name HN) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.928 assign (resid 14 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.050 assign (resid 15 and name HN) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.692 assign (resid 14 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.813 ! =========== i+1 contacts to residue 15 ============ assign (resid 15 and name HG) (resid 16 and name HG) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (66 viol avg 0.289) assign (resid 16 and name HN) (resid 15 and name HG) 2.900 1.100 1.100 ! no changes - calc dist 3.229 assign (resid 15 and name HN) (resid 16 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (41 viol avg 0.235) ! =========== i+1 contacts to residue 16 ============ assign (resid 16 and name HA) (resid 17 and name HG2*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (60 viol avg 0.427) assign (resid 17 and name HG2*) (resid 16 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (60 viol avg 0.427) assign (resid 16 and name HA) (resid 17 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (99 viol avg 0.251) assign (resid 17 and name HB) (resid 16 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (93 viol avg 0.150) assign (resid 17 and name HN) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.292 assign (resid 16 and name HA) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.315 assign (resid 17 and name HA) (resid 16 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (99 viol avg 0.251) assign (resid 17 and name HB) (resid 16 and name HG) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (79 viol avg 0.224) assign (resid 16 and name HA) (resid 17 and name HB) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (93 viol avg 0.150) assign (resid 17 and name HN) (resid 16 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 17 and name HG2*) (resid 16 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 10. (80 viol avg 0.161) assign (resid 16 and name HB*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 17 and name HN) (resid 16 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 16 and name HD**) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 16 and name HD**) (resid 17 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (95 viol avg 0.293) assign (resid 16 and name HG) (resid 17 and name HB) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (79 viol avg 0.224) assign (resid 17 and name HA) (resid 16 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (95 viol avg 0.293) assign (resid 17 and name HB) (resid 16 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (76 viol avg 0.125) assign (resid 17 and name HB) (resid 16 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 ! =========== i+1 contacts to residue 17 ============ assign (resid 18 and name HB*) (resid 17 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 17 and name HB) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.620 assign (resid 17 and name HN) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.620 assign (resid 17 and name HG2*) (resid 18 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 17 and name HG2*) (resid 18 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 18 and name HN) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 18 and name HN) (resid 17 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 18 and name HA) (resid 17 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 18 and name HD*) (resid 17 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 17 and name HA) (resid 18 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 18 and name HB*) (resid 17 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 12. (80 viol avg 0.109) assign (resid 17 and name HB) (resid 18 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 18 and name HB*) (resid 17 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 12. (80 viol avg 0.109) assign (resid 17 and name HA) (resid 18 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 12. (80 viol avg 0.109) assign (resid 17 and name HB) (resid 18 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 17 and name HA) (resid 18 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 12. (80 viol avg 0.109) assign (resid 17 and name HN) (resid 18 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 18 and name HA) (resid 17 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 18 and name HB*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 18 and name HN) (resid 17 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 17 and name HN) (resid 18 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 18 and name HB*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 18 and name HA) (resid 17 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 17 and name HG2*) (resid 18 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 18 and name HA) (resid 17 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 17 and name HG2*) (resid 18 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 18 and name HE*) (resid 17 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 17 and name HN) (resid 18 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 18 and name HD*) (resid 17 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 18 ============ assign (resid 19 and name HN) (resid 18 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.116 assign (resid 18 and name HB*) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.180 assign (resid 19 and name HD**) (resid 18 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.199 assign (resid 18 and name HB*) (resid 19 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.315 assign (resid 19 and name HN) (resid 18 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.326 assign (resid 18 and name HB*) (resid 19 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.480 assign (resid 18 and name HE*) (resid 19 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.480 assign (resid 19 and name HD**) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.509 assign (resid 18 and name HB*) (resid 19 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.524 assign (resid 19 and name HD**) (resid 18 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.524 assign (resid 19 and name HD**) (resid 18 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.638 assign (resid 18 and name HA) (resid 19 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 19 and name HB*) (resid 18 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 19 and name HA) (resid 18 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 19 and name HB*) (resid 18 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 19 and name HD**) (resid 18 and name HZ) 3.900 2.100 2.100 ! incr to 6.0 after round 12. (66 viol avg 0.161) assign (resid 19 and name HB*) (resid 18 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 19 and name HB*) (resid 18 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 18 and name HB*) (resid 19 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 18 and name HB*) (resid 19 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 19 and name HD**) (resid 18 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 18 and name HN) (resid 19 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 18 and name HD*) (resid 19 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 19 and name HB*) (resid 18 and name HA) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 19 ============ assign (resid 19 and name HA) (resid 20 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (56 viol avg 0.253) assign (resid 19 and name HA) (resid 20 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (95 viol avg 0.250) assign (resid 20 and name HA) (resid 19 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (95 viol avg 0.250) assign (resid 19 and name HB*) (resid 20 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 20 and name HB*) (resid 19 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.634 ! =========== i+1 contacts to residue 20 ============ assign (resid 21 and name HN) (resid 20 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.219 assign (resid 20 and name HB*) (resid 21 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.281 assign (resid 21 and name HB*) (resid 20 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.438 assign (resid 20 and name HB*) (resid 21 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 20 and name HB*) (resid 21 and name HE*) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (57 viol avg 0.903) assign (resid 20 and name HA) (resid 21 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (57 viol avg 0.233) assign (resid 21 and name HE*) (resid 20 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 21 and name HA) (resid 20 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 20 and name HA) (resid 21 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 21 and name HN) (resid 20 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 21 and name HA) (resid 20 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 ! =========== i+1 contacts to residue 21 ============ assign (resid 21 and name HB*) (resid 22 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.399 assign (resid 22 and name HN) (resid 21 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.466 assign (resid 21 and name HN) (resid 22 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 22 and name HN) (resid 21 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 21 and name HB*) (resid 22 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 21 and name HA) (resid 22 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 22 and name HN) (resid 21 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 ! assign (resid 22 and name HN) (resid 21 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 14 assign (resid 22 and name HA*) (resid 21 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 21 and name HD*) (resid 22 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 21 and name HN) (resid 22 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 21 and name HD*) (resid 22 and name HA*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (78 viol avg 0.160) ! assign (resid 22 and name HA*) (resid 21 and name HZ) 3.900 2.100 2.100 ! could be commented out due to major violation after round 4 ! =========== i+1 contacts to residue 22 ============ assign (resid 22 and name HA*) (resid 23 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.771 assign (resid 22 and name HN) (resid 23 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.930 assign (resid 23 and name HN) (resid 22 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 23 and name HN) (resid 22 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 23 and name HB*) (resid 22 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 22 and name HA*) (resid 23 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 23 and name HB*) (resid 22 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 22 and name HN) (resid 23 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.755 ! =========== i+1 contacts to residue 23 ============ ! assign (resid 24 and name HZ3) (resid 23 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 3 assign (resid 23 and name HB*) (resid 24 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.730 ! assign (resid 23 and name HD*) (resid 24 and name HZ3) 3.900 2.100 2.100 ! could be commented out due to major violation after round 3 assign (resid 23 and name HN) (resid 24 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 24 and name HN) (resid 23 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 23 and name HA) (resid 24 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 24 and name HA) (resid 23 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (54 viol avg 0.155) assign (resid 23 and name HN) (resid 24 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (54 viol avg 0.155) assign (resid 24 and name HB*) (resid 23 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 23 and name HN) (resid 24 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 ! assign (resid 23 and name HE*) (resid 24 and name HE1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 24 and name HN) (resid 23 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! assign (resid 24 and name HE1) (resid 23 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 ! =========== i+1 contacts to residue 24 ============ assign (resid 25 and name HD**) (resid 24 and name HZ3) 2.900 1.100 1.100 ! no changes - calc dist 3.170 assign (resid 24 and name HZ3) (resid 25 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.326 assign (resid 25 and name HB*) (resid 24 and name HE3) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (63 viol avg 0.176) assign (resid 25 and name HD**) (resid 24 and name HH2) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 25 and name HN) (resid 24 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 24 and name HB*) (resid 25 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 24 and name HA) (resid 25 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 24 and name HB*) (resid 25 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 25 and name HN) (resid 24 and name HD1) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 24 and name HN) (resid 25 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 24 and name HH2) (resid 25 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 25 and name HN) (resid 24 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 24 and name HE3) (resid 25 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 25 and name HN) (resid 24 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 25 and name HB*) (resid 24 and name HE3) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 24 and name HA) (resid 25 and name HG) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (50 viol avg 0.801) assign (resid 25 and name HN) (resid 24 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 25 and name HG) (resid 24 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (50 viol avg 0.801) assign (resid 25 and name HA) (resid 24 and name HZ3) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 24 and name HD1) (resid 25 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 24 and name HZ3) (resid 25 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 24 and name HE3) (resid 25 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 25 and name HB*) (resid 24 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.055 ! assign (resid 25 and name HA) (resid 24 and name HH2) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 assign (resid 25 and name HN) (resid 24 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 25 and name HG) (resid 24 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 25 and name HB*) (resid 24 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 24 and name HZ3) (resid 25 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 24 and name HZ3) (resid 25 and name HG) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 24 and name HZ3) (resid 25 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 25 and name HD**) (resid 24 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 ! =========== i+1 contacts to residue 25 ============ assign (resid 25 and name HD**) (resid 26 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (47 viol avg 0.143) assign (resid 26 and name HN) (resid 25 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.655 assign (resid 25 and name HD**) (resid 26 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.771 assign (resid 25 and name HB*) (resid 26 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.858 assign (resid 26 and name HN) (resid 25 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.930 assign (resid 25 and name HB*) (resid 26 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 26 and name HE*) (resid 25 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 25 and name HB*) (resid 26 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 26 and name HN) (resid 25 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.267 ! assign (resid 26 and name HA) (resid 25 and name HG) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign (resid 25 and name HN) (resid 26 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 26 and name HN) (resid 25 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 25 and name HA) (resid 26 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.388 ! assign (resid 25 and name HG) (resid 26 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign (resid 26 and name HB*) (resid 25 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 26 and name HB*) (resid 25 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (46 viol avg 0.259) assign (resid 25 and name HD**) (resid 26 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (46 viol avg 0.259) assign (resid 26 and name HN) (resid 25 and name HG) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 25 and name HG) (resid 26 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 25 and name HA) (resid 26 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 25 and name HG) (resid 26 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 25 and name HG) (resid 26 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 25 and name HN) (resid 26 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 26 and name HB*) (resid 25 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 26 and name HD*) (resid 25 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 26 and name HB*) (resid 25 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 26 and name HE*) (resid 25 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 26 and name HE*) (resid 25 and name HG) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 25 and name HN) (resid 26 and name HD*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 25 and name HN) (resid 26 and name HE*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 26 ============ assign (resid 27 and name HG*) (resid 26 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (52 viol avg 0.296) assign (resid 27 and name HN) (resid 26 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.956 assign (resid 27 and name HA) (resid 26 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (70 viol avg 0.496) assign (resid 27 and name HN) (resid 26 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 26 and name HN) (resid 27 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 26 and name HB*) (resid 27 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 26 and name HD*) (resid 27 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 26 and name HB*) (resid 27 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.230 ! assign (resid 26 and name HZ) (resid 27 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 27 and name HD*) (resid 26 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 27 and name HN) (resid 26 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 26 and name HD*) (resid 27 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 27 and name HN) (resid 26 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 26 and name HD*) (resid 27 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 26 and name HD*) (resid 27 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (70 viol avg 0.496) assign (resid 26 and name HD*) (resid 27 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 26 and name HB*) (resid 27 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HD*) (resid 26 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HD*) (resid 26 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 26 and name HB*) (resid 27 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HG*) (resid 26 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HG*) (resid 26 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HG*) (resid 26 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HA) (resid 26 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 26 and name HB*) (resid 27 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 26 and name HD*) (resid 27 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 26 and name HB*) (resid 27 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 27 and name HE*) (resid 26 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 26 and name HB*) (resid 27 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 26 and name HN) (resid 27 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! assign (resid 26 and name HE*) (resid 27 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 assign (resid 27 and name HB*) (resid 26 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 27 and name HE*) (resid 26 and name HD*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 26 and name HD*) (resid 27 and name HE*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 27 ============ assign (resid 28 and name HN) (resid 27 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.930 assign (resid 28 and name HN) (resid 27 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 27 and name HN) (resid 28 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 27 and name HB*) (resid 28 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 27 and name HB*) (resid 28 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 27 and name HG*) (resid 28 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 28 and name HN) (resid 27 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 27 and name HB*) (resid 28 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 28 and name HB*) (resid 27 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 27 and name HG*) (resid 28 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 27 and name HN) (resid 28 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 28 and name HA) (resid 27 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 28 and name HB*) (resid 27 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 28 and name HB*) (resid 27 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! assign (resid 27 and name HN) (resid 28 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 ! assign (resid 27 and name HG*) (resid 28 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign (resid 27 and name HN) (resid 28 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! assign (resid 28 and name HD*) (resid 27 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 28 and name HN) (resid 27 and name HZ*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 28 ============ assign (resid 29 and name HN) (resid 28 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 28 and name HN) (resid 29 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.956 assign (resid 29 and name HN) (resid 28 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 29 and name HN) (resid 28 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 28 and name HD*) (resid 29 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 28 and name HB*) (resid 29 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 28 and name HB*) (resid 29 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 29 and name HN) (resid 28 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 29 and name HG) (resid 28 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 29 and name HN) (resid 28 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 29 and name HN) (resid 28 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 29 and name HB*) (resid 28 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 29 and name HG) (resid 28 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 28 and name HE*) (resid 29 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 28 and name HD*) (resid 29 and name HG) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! =========== i+1 contacts to residue 29 ============ assign (resid 30 and name HN) (resid 29 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.539 assign (resid 29 and name HN) (resid 30 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.587 assign (resid 29 and name HD**) (resid 30 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 29 and name HA) (resid 30 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.858 assign (resid 29 and name HB*) (resid 30 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 30 and name HN) (resid 29 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 30 and name HN) (resid 29 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.956 assign (resid 29 and name HG) (resid 30 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 30 and name HN) (resid 29 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 30 and name HN) (resid 29 and name HG) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 29 and name HN) (resid 30 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 29 and name HN) (resid 30 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 30 and name HG*) (resid 29 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 30 ============ assign (resid 30 and name HA) (resid 31 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.842 assign (resid 31 and name HN) (resid 30 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.035 assign (resid 30 and name HN) (resid 31 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.161 assign (resid 31 and name HN) (resid 30 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.239 assign (resid 30 and name HE2*) (resid 31 and name HZ*) 2.900 1.100 1.100 ! no changes - calc dist 3.303 assign (resid 30 and name HB*) (resid 31 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.956 assign (resid 31 and name HN) (resid 30 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 31 and name HA) (resid 30 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 30 and name HN) (resid 31 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 31 and name HA) (resid 30 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 31 and name HD*) (resid 30 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 31 and name HG*) (resid 30 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 31 and name HA) (resid 30 and name HG*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+1 contacts to residue 31 ============ assign (resid 31 and name HA) (resid 32 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (41 viol avg 0.362) assign (resid 32 and name HN) (resid 31 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.824 assign (resid 31 and name HN) (resid 32 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.412 assign (resid 32 and name HN) (resid 31 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.480 assign (resid 31 and name HB*) (resid 32 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 32 and name HN) (resid 31 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 32 and name HA) (resid 31 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 31 and name HG*) (resid 32 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 32 and name HN) (resid 31 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 31 and name HN) (resid 32 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! =========== i+1 contacts to residue 32 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 1 ============ ! =========== i+2 contacts to residue 2 ============ assign (resid 2 and name HE*) (resid 4 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! =========== i+2 contacts to residue 3 ============ assign (resid 5 and name HN) (resid 3 and name HE1) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (50 viol avg 0.346) ! assign (resid 3 and name HE1) (resid 5 and name HG2*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 ! =========== i+2 contacts to residue 4 ============ assign (resid 4 and name HA) (resid 6 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (41 viol avg 0.821) assign (resid 4 and name HG2*) (resid 6 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 6 and name HA) (resid 4 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 6 and name HB*) (resid 4 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! assign (resid 4 and name HA) (resid 6 and name HE1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 assign (resid 4 and name HA) (resid 6 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! assign (resid 4 and name HA) (resid 6 and name HE3) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 6 and name HE1) (resid 4 and name HG2*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 4 and name HA) (resid 6 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.241 ! =========== i+2 contacts to residue 5 ============ assign (resid 7 and name HN) (resid 5 and name HD1*) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (70 viol avg 0.599) assign (resid 5 and name HD1*) (resid 7 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 5 and name HB) (resid 7 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 7 and name HN) (resid 5 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 5 and name HN) (resid 7 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+2 contacts to residue 6 ============ assign (resid 8 and name HN) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 6 and name HA) (resid 8 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 8 and name HB) (resid 6 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 6 and name HB*) (resid 8 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 6 and name HB*) (resid 8 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.241 ! =========== i+2 contacts to residue 7 ============ assign (resid 9 and name HN) (resid 7 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 7 and name HN) (resid 9 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 ! assign (resid 9 and name HB) (resid 7 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 ! =========== i+2 contacts to residue 8 ============ assign (resid 8 and name HB) (resid 10 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (100 viol avg 0.808) assign (resid 10 and name HB*) (resid 8 and name HB) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (100 viol avg 0.808) assign (resid 8 and name HB) (resid 10 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 8 and name HN) (resid 10 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 10 and name HN) (resid 8 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 10 and name HN) (resid 8 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 ! =========== i+2 contacts to residue 9 ============ ! =========== i+2 contacts to residue 10 ============ ! =========== i+2 contacts to residue 11 ============ assign (resid 13 and name HN) (resid 11 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 13 and name HN) (resid 11 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 11 and name HN) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.755 ! =========== i+2 contacts to residue 12 ============ assign (resid 14 and name HN) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.792 ! =========== i+2 contacts to residue 13 ============ assign (resid 15 and name HN) (resid 13 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (68 viol avg 0.697) assign (resid 15 and name HD**) (resid 13 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (95 viol avg 0.454) assign (resid 13 and name HN) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 15 and name HN) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 13 and name HA) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 15 and name HB*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 13 and name HB) (resid 15 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 13 and name HN) (resid 15 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 ! =========== i+2 contacts to residue 14 ============ ! =========== i+2 contacts to residue 15 ============ assign (resid 15 and name HN) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 17 and name HN) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 17 and name HN) (resid 15 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 15 and name HD**) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.893 ! assign (resid 15 and name HD**) (resid 17 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 15 and name HA) (resid 17 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 17 and name HN) (resid 15 and name HG) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 15 and name HG) (resid 17 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 17 and name HB) (resid 15 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 ! assign (resid 17 and name HB) (resid 15 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 assign (resid 17 and name HN) (resid 15 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! assign (resid 17 and name HB) (resid 15 and name HD**) 3.900 2.100 2.100 ! could be commented out due to major violation after round 8 ! =========== i+2 contacts to residue 16 ============ ! assign (resid 18 and name HA) (resid 16 and name HD**) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 ! =========== i+2 contacts to residue 17 ============ ! =========== i+2 contacts to residue 18 ============ ! =========== i+2 contacts to residue 19 ============ assign (resid 21 and name HN) (resid 19 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 19 and name HD**) (resid 21 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 19 and name HA) (resid 21 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 21 and name HN) (resid 19 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 19 and name HB*) (resid 21 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! =========== i+2 contacts to residue 20 ============ assign (resid 20 and name HN) (resid 22 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 22 and name HN) (resid 20 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 20 and name HA) (resid 22 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 22 and name HN) (resid 20 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! =========== i+2 contacts to residue 21 ============ assign (resid 21 and name HN) (resid 23 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 23 and name HN) (resid 21 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 21 and name HN) (resid 23 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 23 and name HB*) (resid 21 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 21 and name HA) (resid 23 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! =========== i+2 contacts to residue 22 ============ assign (resid 24 and name HN) (resid 22 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 22 and name HN) (resid 24 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 24 and name HE3) (resid 22 and name HA*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! =========== i+2 contacts to residue 23 ============ assign (resid 25 and name HN) (resid 23 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 23 and name HA) (resid 25 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 23 and name HN) (resid 25 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 25 and name HB*) (resid 23 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+2 contacts to residue 24 ============ ! assign (resid 24 and name HN) (resid 26 and name HZ) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 26 and name HN) (resid 24 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 24 and name HN) (resid 26 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 26 and name HB*) (resid 24 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 26 and name HN) (resid 24 and name HE3) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 24 and name HE3) (resid 26 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+2 contacts to residue 25 ============ assign (resid 25 and name HN) (resid 27 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 27 and name HN) (resid 25 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+2 contacts to residue 26 ============ assign (resid 26 and name HN) (resid 28 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 28 and name HN) (resid 26 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 28 and name HN) (resid 26 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 26 and name HD*) (resid 28 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 26 and name HB*) (resid 28 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+2 contacts to residue 27 ============ ! assign (resid 27 and name HA) (resid 29 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 8 assign (resid 29 and name HN) (resid 27 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 29 and name HN) (resid 27 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 27 and name HN) (resid 29 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 27 and name HA) (resid 29 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! =========== i+2 contacts to residue 28 ============ assign (resid 30 and name HN) (resid 28 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 28 and name HD*) (resid 30 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 30 and name HN) (resid 28 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 30 and name HN) (resid 28 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 28 and name HN) (resid 30 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 30 and name HB*) (resid 28 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 28 and name HB*) (resid 30 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 28 and name HB*) (resid 30 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! assign (resid 30 and name HN) (resid 28 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign (resid 28 and name HB*) (resid 30 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! =========== i+2 contacts to residue 29 ============ assign (resid 29 and name HA) (resid 31 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.771 assign (resid 31 and name HD*) (resid 29 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (47 viol avg 0.431) assign (resid 31 and name HB*) (resid 29 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 29 and name HN) (resid 31 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 31 and name HN) (resid 29 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 ! assign (resid 29 and name HD**) (resid 31 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 ! assign (resid 31 and name HE*) (resid 29 and name HD**) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 ! =========== i+2 contacts to residue 30 ============ assign (resid 30 and name HA) (resid 32 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 32 and name HN) (resid 30 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 32 and name HN) (resid 30 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 30 and name HN) (resid 32 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 30 and name HB*) (resid 32 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 30 and name HB*) (resid 32 and name HE*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+2 contacts to residue 31 ============ ! =========== i+2 contacts to residue 32 ============ ! -------------------------------------------------------------------------- ! i +/- 3 contacts ! =========== i+3 contacts to residue 1 ============ ! =========== i+3 contacts to residue 2 ============ ! =========== i+3 contacts to residue 3 ============ ! assign (resid 3 and name HD2) (resid 6 and name HE1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 assign (resid 6 and name HE3) (resid 3 and name HD2) 3.900 2.100 2.100 ! no changes - calc dist 5.147 ! =========== i+3 contacts to residue 4 ============ assign (resid 7 and name HB*) (resid 4 and name HG2*) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 7 and name HN) (resid 4 and name HG2*) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 7 and name HB*) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 7 and name HG*) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 ! assign (resid 4 and name HA) (resid 7 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 assign (resid 4 and name HG2*) (resid 7 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 4 and name HG2*) (resid 7 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 7 and name HG*) (resid 4 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 7 and name HG*) (resid 4 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 7 and name HG*) (resid 4 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 7 and name HN) (resid 4 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! =========== i+3 contacts to residue 5 ============ assign (resid 8 and name HB) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.249 assign (resid 5 and name HB) (resid 8 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.555 assign (resid 5 and name HA) (resid 8 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 8 and name HN) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.620 assign (resid 8 and name HB) (resid 5 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.930 assign (resid 5 and name HG2*) (resid 8 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 8 and name HB) (resid 5 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 8 and name HB) (resid 5 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 5 and name HG2*) (resid 8 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 5 and name HB) (resid 8 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 5 and name HG1*) (resid 8 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 8 and name HN) (resid 5 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 5 and name HD1*) (resid 8 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 8 and name HB) (resid 5 and name HG1*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 8 and name HN) (resid 5 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 5 and name HG1*) (resid 8 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 5 and name HD1*) (resid 8 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 8 and name HB) (resid 5 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 5 and name HN) (resid 8 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! =========== i+3 contacts to residue 6 ============ assign (resid 6 and name HA) (resid 9 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.555 assign (resid 9 and name HG2*) (resid 6 and name HE3) 2.900 1.100 1.100 ! no changes - calc dist 3.620 assign (resid 9 and name HD1*) (resid 6 and name HE3) 2.900 1.100 1.100 ! no changes - calc dist 3.638 assign (resid 6 and name HA) (resid 9 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.655 assign (resid 6 and name HE3) (resid 9 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 6 and name HE3) (resid 9 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 9 and name HB) (resid 6 and name HE3) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (85 viol avg 0.769) assign (resid 9 and name HG2*) (resid 6 and name HZ3) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 6 and name HA) (resid 9 and name HB) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (98 viol avg 0.155) assign (resid 9 and name HD1*) (resid 6 and name HZ3) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 6 and name HZ3) (resid 9 and name HG2*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 6 and name HA) (resid 9 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 6 and name HA) (resid 9 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (50 viol avg 0.244) assign (resid 6 and name HZ3) (resid 9 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 9 and name HD1*) (resid 6 and name HD1) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (67 viol avg 0.488) assign (resid 6 and name HN) (resid 9 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 9 and name HN) (resid 6 and name HE3) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 6 and name HE3) (resid 9 and name HB) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (85 viol avg 0.769) assign (resid 9 and name HD1*) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.821 ! assign (resid 6 and name HN) (resid 9 and name HG1*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 6 and name HE3) (resid 9 and name HG1*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 9 and name HG2*) (resid 6 and name HD1) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 6 and name HE3) (resid 9 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 6 and name HB*) (resid 9 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 6 and name HN) (resid 9 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 9 and name HG2*) (resid 6 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 9 and name HN) (resid 6 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! assign (resid 9 and name HB) (resid 6 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 ! assign (resid 6 and name HB*) (resid 9 and name HG1*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 6 and name HD1) (resid 9 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 6 and name HB*) (resid 9 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 9 and name HD1*) (resid 6 and name HH2) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! assign (resid 9 and name HG1*) (resid 6 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 9 and name HG2*) (resid 6 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! assign (resid 9 and name HB) (resid 6 and name HZ3) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 assign (resid 9 and name HD1*) (resid 6 and name HZ2) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 6 and name HB*) (resid 9 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 9 and name HD1*) (resid 6 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 6 and name HB*) (resid 9 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 6 and name HH2) (resid 9 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 6 and name HZ2) (resid 9 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! assign (resid 9 and name HG1*) (resid 6 and name HZ3) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 ! assign (resid 6 and name HB*) (resid 9 and name HB) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 9 and name HD1*) (resid 6 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 261.579 assign (resid 9 and name HD1*) (resid 6 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.241 assign (resid 6 and name HA) (resid 9 and name HG1*) 3.900 2.100 2.100 ! shortened - calc dist 7.570 ! =========== i+3 contacts to residue 7 ============ assign (resid 7 and name HB*) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 10 and name HB*) (resid 7 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 7 and name HN) (resid 10 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 10 and name HB*) (resid 7 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 7 and name HG*) (resid 10 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 7 and name HG*) (resid 10 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 10 and name HB*) (resid 7 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 7 and name HN) (resid 10 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 10 and name HB*) (resid 7 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 10 and name HN) (resid 7 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.241 ! =========== i+3 contacts to residue 8 ============ ! =========== i+3 contacts to residue 9 ============ assign (resid 12 and name HB*) (resid 9 and name HG1*) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (86 viol avg 0.647) assign (resid 12 and name HB*) (resid 9 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.267 ! =========== i+3 contacts to residue 10 ============ assign (resid 13 and name HG**) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.199 assign (resid 13 and name HB) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.425 assign (resid 13 and name HN) (resid 10 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.620 assign (resid 10 and name HA) (resid 13 and name HB) 2.900 1.100 1.100 ! no changes - calc dist 3.620 assign (resid 10 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 13 and name HN) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 10 and name HA) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 13 and name HB) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.010 ! assign (resid 13 and name HA) (resid 10 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 13 and name HA) (resid 10 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 10 and name HB*) (resid 13 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 10 and name HA) (resid 13 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.634 ! =========== i+3 contacts to residue 11 ============ assign (resid 11 and name HN) (resid 14 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 14 and name HN) (resid 11 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 11 and name HA*) (resid 14 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 14 and name HN) (resid 11 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 ! =========== i+3 contacts to residue 12 ============ assign (resid 12 and name HA) (resid 15 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (85 viol avg 0.695) assign (resid 12 and name HA) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.692 assign (resid 15 and name HB*) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 15 and name HN) (resid 12 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.010 ! =========== i+3 contacts to residue 13 ============ assign (resid 13 and name HA) (resid 16 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.050 assign (resid 16 and name HD**) (resid 13 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 16 and name HB*) (resid 13 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 16 and name HB*) (resid 13 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.673 assign (resid 13 and name HA) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 13 and name HN) (resid 16 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (67 viol avg 0.335) assign (resid 13 and name HA) (resid 16 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (78 viol avg 0.652) assign (resid 13 and name HG**) (resid 16 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 16 and name HA) (resid 13 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 16 and name HD**) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 13 and name HB) (resid 16 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (57 viol avg 0.113) assign (resid 13 and name HN) (resid 16 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 16 and name HB*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 16 and name HD**) (resid 13 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 13 and name HB) (resid 16 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 16 and name HB*) (resid 13 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+3 contacts to residue 14 ============ assign (resid 17 and name HB) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.480 assign (resid 17 and name HN) (resid 14 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (99 viol avg 0.150) assign (resid 14 and name HB*) (resid 17 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (99 viol avg 0.150) assign (resid 14 and name HA) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 17 and name HA) (resid 14 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 17 and name HN) (resid 14 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 14 and name HA) (resid 17 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 14 and name HA) (resid 17 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.527 ! =========== i+3 contacts to residue 15 ============ assign (resid 15 and name HA) (resid 18 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.326 assign (resid 18 and name HB*) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.412 assign (resid 15 and name HA) (resid 18 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.480 assign (resid 18 and name HB*) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 18 and name HD*) (resid 15 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (54 viol avg 0.131) assign (resid 18 and name HB*) (resid 15 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 15 and name HA) (resid 18 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (65 viol avg 0.271) assign (resid 18 and name HB*) (resid 15 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.930 assign (resid 18 and name HN) (resid 15 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 15 and name HD**) (resid 18 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 15 and name HD**) (resid 18 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 15 and name HN) (resid 18 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 15 and name HN) (resid 18 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 18 and name HB*) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.478 ! assign (resid 15 and name HN) (resid 18 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 assign (resid 18 and name HB*) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 15 and name HB*) (resid 18 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 15 and name HB*) (resid 18 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 ! assign (resid 18 and name HA) (resid 15 and name HD**) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 ! assign (resid 18 and name HA) (resid 15 and name HG) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 ! assign (resid 18 and name HA) (resid 15 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 3 assign (resid 18 and name HB*) (resid 15 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! =========== i+3 contacts to residue 16 ============ assign (resid 16 and name HB*) (resid 19 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 3. (83 viol avg 0.762) assign (resid 19 and name HB*) (resid 16 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (96 viol avg 0.310) assign (resid 19 and name HB*) (resid 16 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (96 viol avg 0.310) assign (resid 16 and name HD**) (resid 19 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 16 and name HD**) (resid 19 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 ! =========== i+3 contacts to residue 17 ============ assign (resid 20 and name HB*) (resid 17 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.760 assign (resid 17 and name HA) (resid 20 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.819 assign (resid 20 and name HA) (resid 17 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (87 viol avg 0.159) assign (resid 17 and name HA) (resid 20 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (87 viol avg 0.159) assign (resid 17 and name HN) (resid 20 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 17 and name HB) (resid 20 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 20 and name HB*) (resid 17 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+3 contacts to residue 18 ============ assign (resid 18 and name HA) (resid 21 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 21 and name HN) (resid 18 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 18 and name HN) (resid 21 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 21 and name HN) (resid 18 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 18 and name HN) (resid 21 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+3 contacts to residue 19 ============ assign (resid 22 and name HA*) (resid 19 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (61 viol avg 0.606) assign (resid 19 and name HA) (resid 22 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 19 and name HA) (resid 22 and name HA*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (61 viol avg 0.606) assign (resid 22 and name HN) (resid 19 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.579 ! =========== i+3 contacts to residue 20 ============ assign (resid 23 and name HB*) (resid 20 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.692 assign (resid 20 and name HA) (resid 23 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.692 assign (resid 23 and name HB*) (resid 20 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 20 and name HA) (resid 23 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 23 and name HB*) (resid 20 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (68 viol avg 0.147) assign (resid 20 and name HA) (resid 23 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 20 and name HB*) (resid 23 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.161 ! assign (resid 23 and name HA) (resid 20 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 assign (resid 23 and name HN) (resid 20 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.267 assign (resid 23 and name HN) (resid 20 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 20 and name HB*) (resid 23 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.432 assign (resid 23 and name HN) (resid 20 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 20 and name HN) (resid 23 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 23 and name HD*) (resid 20 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.755 ! assign (resid 23 and name HA) (resid 20 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 20 and name HA) (resid 23 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 ! assign (resid 20 and name HB*) (resid 23 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 ! assign (resid 20 and name HN) (resid 23 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 ! =========== i+3 contacts to residue 21 ============ ! assign (resid 24 and name HA) (resid 21 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 3 assign (resid 24 and name HN) (resid 21 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 3. (82 viol avg 0.630) assign (resid 21 and name HA) (resid 24 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (90 viol avg 1.427) assign (resid 21 and name HA) (resid 24 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 21 and name HA) (resid 24 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (44 viol avg 0.741) ! assign (resid 21 and name HA) (resid 24 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 ! =========== i+3 contacts to residue 22 ============ assign (resid 25 and name HA) (resid 22 and name HA*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (63 viol avg 0.250) assign (resid 22 and name HA*) (resid 25 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 25 and name HD**) (resid 22 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 25 and name HB*) (resid 22 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 25 and name HN) (resid 22 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 22 and name HN) (resid 25 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 25 and name HG) (resid 22 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 22 and name HA*) (resid 25 and name HG) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 25 and name HB*) (resid 22 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 22 and name HN) (resid 25 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 22 and name HN) (resid 25 and name HG) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 25 and name HG) (resid 22 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+3 contacts to residue 23 ============ assign (resid 23 and name HA) (resid 26 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (58 viol avg 1.004) assign (resid 23 and name HA) (resid 26 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (43 viol avg 1.574) assign (resid 23 and name HA) (resid 26 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 26 and name HB*) (resid 23 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 26 and name HB*) (resid 23 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (89 viol avg 0.845) assign (resid 26 and name HN) (resid 23 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 23 and name HN) (resid 26 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 26 and name HD*) (resid 23 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 23 and name HN) (resid 26 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 23 and name HN) (resid 26 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 26 and name HN) (resid 23 and name HA) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+3 contacts to residue 24 ============ ! assign (resid 24 and name HZ3) (resid 27 and name HZ*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 ! assign (resid 27 and name HN) (resid 24 and name HD1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 assign (resid 27 and name HG*) (resid 24 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 27 and name HN) (resid 24 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.241 ! =========== i+3 contacts to residue 25 ============ assign (resid 28 and name HB*) (resid 25 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (40 viol avg 0.301) assign (resid 25 and name HA) (resid 28 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.692 ! assign (resid 25 and name HA) (resid 28 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 assign (resid 28 and name HB*) (resid 25 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.858 assign (resid 28 and name HD*) (resid 25 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 28 and name HB*) (resid 25 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 25 and name HD**) (resid 28 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 25 and name HA) (resid 28 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.267 ! assign (resid 25 and name HG) (resid 28 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 25 and name HA) (resid 28 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 25 and name HA) (resid 28 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.388 ! assign (resid 28 and name HA) (resid 25 and name HG) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 25 and name HB*) (resid 28 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 28 and name HE*) (resid 25 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 25 and name HB*) (resid 28 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 28 and name HD*) (resid 25 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 25 and name HN) (resid 28 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 28 and name HN) (resid 25 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+3 contacts to residue 26 ============ assign (resid 29 and name HB*) (resid 26 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.527 ! assign (resid 26 and name HB*) (resid 29 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 29 and name HB*) (resid 26 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (41 viol avg 0.569) assign (resid 26 and name HD*) (resid 29 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! assign (resid 29 and name HB*) (resid 26 and name HZ) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 ! assign (resid 29 and name HA) (resid 26 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 29 and name HN) (resid 26 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 26 and name HN) (resid 29 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 29 and name HN) (resid 26 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! =========== i+3 contacts to residue 27 ============ assign (resid 30 and name HB*) (resid 27 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.010 assign (resid 30 and name HG*) (resid 27 and name HZ*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (53 viol avg 0.154) assign (resid 30 and name HB*) (resid 27 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.195 assign (resid 27 and name HA) (resid 30 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 30 and name HG*) (resid 27 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 27 and name HA) (resid 30 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 27 and name HA) (resid 30 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 27 and name HA) (resid 30 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.388 assign (resid 30 and name HN) (resid 27 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 30 and name HG*) (resid 27 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 27 and name HZ*) (resid 30 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (53 viol avg 0.154) assign (resid 27 and name HZ*) (resid 30 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (53 viol avg 0.154) assign (resid 27 and name HA) (resid 30 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 30 and name HE2*) (resid 27 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 27 and name HA) (resid 30 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 27 and name HN) (resid 30 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 30 and name HN) (resid 27 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! =========== i+3 contacts to residue 28 ============ assign (resid 31 and name HB*) (resid 28 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 28 and name HB*) (resid 31 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+3 contacts to residue 29 ============ assign (resid 29 and name HA) (resid 32 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.858 assign (resid 29 and name HN) (resid 32 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 32 and name HN) (resid 29 and name HD**) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+3 contacts to residue 30 ============ ! =========== i+3 contacts to residue 31 ============ ! =========== i+3 contacts to residue 32 ============ ! -------------------------------------------------------------------------- ! i +/- 4 contacts ! =========== i+4 contacts to residue 1 ============ ! =========== i+4 contacts to residue 2 ============ ! =========== i+4 contacts to residue 3 ============ assign (resid 7 and name HB*) (resid 3 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 3 and name HA) (resid 7 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! =========== i+4 contacts to residue 4 ============ assign (resid 8 and name HG**) (resid 4 and name HG2*) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (59 viol avg 0.757) ! 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 7 assign (resid 8 and name HB) (resid 4 and name HG2*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 ! assign (resid 4 and name HA) (resid 8 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 7 ! =========== i+4 contacts to residue 5 ============ assign (resid 5 and name HG2*) (resid 9 and name HD1*) 3.900 2.100 2.100 ! incr to 6.0 after round 12. (73 viol avg 0.120) assign (resid 9 and name HG2*) (resid 5 and name HD1*) 2.900 1.100 1.100 ! no changes - calc dist 3.638 assign (resid 9 and name HN) (resid 5 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 10. (86 viol avg 0.129) assign (resid 5 and name HD1*) (resid 9 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 5 and name HG1*) (resid 9 and name HD1*) 3.400 1.600 1.600 ! incr to 5.0 after round 10. (94 viol avg 0.151) assign (resid 5 and name HA) (resid 9 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 5 and name HG1*) (resid 9 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 5 and name HB) (resid 9 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 9 and name HD1*) (resid 5 and name HG1*) 3.400 1.600 1.600 ! no changes - calc dist 4.067 assign (resid 9 and name HD1*) (resid 5 and name HG1*) 3.400 1.600 1.600 ! no changes - calc dist 4.161 assign (resid 9 and name HD1*) (resid 5 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (60 viol avg 0.233) assign (resid 9 and name HN) (resid 5 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 9 and name HB) (resid 5 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 9 and name HN) (resid 5 and name HD1*) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 9 and name HN) (resid 5 and name HG1*) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 5 and name HA) (resid 9 and name HD1*) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (60 viol avg 0.233) assign (resid 9 and name HA) (resid 5 and name HD1*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (70 viol avg 0.894) assign (resid 5 and name HD1*) (resid 9 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 5 and name HD1*) (resid 9 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 5 and name HD1*) (resid 9 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! assign (resid 5 and name HG1*) (resid 9 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 3 assign (resid 9 and name HD1*) (resid 5 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 5 and name HN) (resid 9 and name HD1*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+4 contacts to residue 6 ============ assign (resid 6 and name HA) (resid 10 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 10 and name HB*) (resid 6 and name HE3) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 10 and name HN) (resid 6 and name HE3) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 6 and name HE3) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 6 and name HA) (resid 10 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 6 and name HE3) (resid 10 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 6 and name HA) (resid 10 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 10 and name HB*) (resid 6 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 6 and name HD1) (resid 10 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 6 and name HN) (resid 10 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 10 and name HB*) (resid 6 and name HD1) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 6 and name HZ3) (resid 10 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+4 contacts to residue 7 ============ assign (resid 7 and name HB*) (resid 11 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 7 and name HG*) (resid 11 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 7 and name HG*) (resid 11 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+4 contacts to residue 8 ============ assign (resid 8 and name HG**) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.620 ! =========== i+4 contacts to residue 9 ============ assign (resid 9 and name HA) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.835 assign (resid 13 and name HN) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.956 assign (resid 13 and name HB) (resid 9 and name HG2*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (94 viol avg 0.163) assign (resid 13 and name HN) (resid 9 and name HG2*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (99 viol avg 0.172) assign (resid 9 and name HG2*) (resid 13 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (99 viol avg 0.172) ! assign (resid 13 and name HA) (resid 9 and name HG2*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 assign (resid 9 and name HN) (resid 13 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 13 and name HB) (resid 9 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 13 and name HB) (resid 9 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 9 and name HA) (resid 13 and name HB) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+4 contacts to residue 10 ============ assign (resid 10 and name HN) (resid 14 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (60 viol avg 0.420) assign (resid 14 and name HB*) (resid 10 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (60 viol avg 0.420) assign (resid 14 and name HN) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 10 and name HA) (resid 14 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.858 ! =========== i+4 contacts to residue 11 ============ assign (resid 11 and name HA*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.555 ! =========== i+4 contacts to residue 12 ============ assign (resid 16 and name HG) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.813 assign (resid 16 and name HN) (resid 12 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (88 viol avg 0.599) assign (resid 16 and name HN) (resid 12 and name HG) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (81 viol avg 0.586) assign (resid 12 and name HG) (resid 16 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (81 viol avg 0.586) ! =========== i+4 contacts to residue 13 ============ assign (resid 17 and name HN) (resid 13 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 13 and name HG**) (resid 17 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (54 viol avg 0.262) assign (resid 13 and name HG**) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.858 assign (resid 17 and name HB) (resid 13 and name HG**) 2.900 1.100 1.100 ! no changes - calc dist 3.930 assign (resid 13 and name HG**) (resid 17 and name HB) 3.400 1.600 1.600 ! no changes - calc dist 4.634 ! assign (resid 13 and name HA) (resid 17 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 13 and name HA) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 17 and name HN) (resid 13 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.893 ! assign (resid 13 and name HN) (resid 17 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 assign (resid 17 and name HB) (resid 13 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! =========== i+4 contacts to residue 14 ============ assign (resid 18 and name HN) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.858 assign (resid 14 and name HA) (resid 18 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 14 and name HB*) (resid 18 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 14 and name HB*) (resid 18 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (54 viol avg 0.128) assign (resid 18 and name HB*) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 18 and name HA) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 14 and name HA) (resid 18 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 14 and name HA) (resid 18 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 ! assign (resid 14 and name HB*) (resid 18 and name HZ) 3.900 2.100 2.100 ! could be commented out due to major violation after round 8 assign (resid 18 and name HD*) (resid 14 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 18 and name HA) (resid 14 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! =========== i+4 contacts to residue 15 ============ assign (resid 19 and name HG) (resid 15 and name HG) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (85 viol avg 0.799) assign (resid 19 and name HB*) (resid 15 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.338 assign (resid 15 and name HD**) (resid 19 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.571 ! assign (resid 19 and name HA) (resid 15 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 3 assign (resid 19 and name HB*) (resid 15 and name HG) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (62 viol avg 0.282) ! =========== i+4 contacts to residue 16 ============ ! =========== i+4 contacts to residue 17 ============ assign (resid 17 and name HG2*) (resid 21 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.771 assign (resid 21 and name HD*) (resid 17 and name HG2*) 2.900 1.100 1.100 ! no changes - calc dist 3.982 assign (resid 21 and name HN) (resid 17 and name HG2*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 17 and name HG2*) (resid 21 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 21 and name HN) (resid 17 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 17 and name HA) (resid 21 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 17 and name HA) (resid 21 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 21 and name HD*) (resid 17 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.147 ! assign (resid 21 and name HA) (resid 17 and name HG2*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 4 assign (resid 21 and name HA) (resid 17 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! =========== i+4 contacts to residue 18 ============ ! =========== i+4 contacts to residue 19 ============ assign (resid 23 and name HA) (resid 19 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (58 viol avg 1.242) assign (resid 23 and name HN) (resid 19 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 19 and name HD**) (resid 23 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.634 ! =========== i+4 contacts to residue 20 ============ ! =========== i+4 contacts to residue 21 ============ assign (resid 25 and name HB*) (resid 21 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.305 assign (resid 21 and name HN) (resid 25 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (40 viol avg 0.365) assign (resid 21 and name HA) (resid 25 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.755 assign (resid 25 and name HN) (resid 21 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (40 viol avg 0.365) assign (resid 21 and name HA) (resid 25 and name HD**) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 21 and name HN) (resid 25 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 25 and name HB*) (resid 21 and name HN) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! =========== i+4 contacts to residue 22 ============ assign (resid 22 and name HA*) (resid 26 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 26 and name HN) (resid 22 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 26 and name HB*) (resid 22 and name HA*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 26 and name HN) (resid 22 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 22 and name HA*) (resid 26 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 22 and name HN) (resid 26 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+4 contacts to residue 23 ============ assign (resid 27 and name HE*) (resid 23 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.346 assign (resid 27 and name HG*) (resid 23 and name HZ) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (53 viol avg 0.501) assign (resid 27 and name HE*) (resid 23 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 23 and name HZ) (resid 27 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 23 and name HZ) (resid 27 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 23 and name HA) (resid 27 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 ! assign (resid 23 and name HA) (resid 27 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign (resid 23 and name HZ) (resid 27 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 ! assign (resid 27 and name HN) (resid 23 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 ! =========== i+4 contacts to residue 24 ============ assign (resid 24 and name HZ2) (resid 28 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 28 and name HD*) (resid 24 and name HD1) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (68 viol avg 0.213) assign (resid 24 and name HH2) (resid 28 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.792 assign (resid 24 and name HD1) (resid 28 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (68 viol avg 0.213) assign (resid 28 and name HE*) (resid 24 and name HZ2) 2.900 1.100 1.100 ! no changes - calc dist 3.905 assign (resid 24 and name HA) (resid 28 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 28 and name HD*) (resid 24 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.821 assign (resid 28 and name HA) (resid 24 and name HD1) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 28 and name HD*) (resid 24 and name HE3) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 28 and name HN) (resid 24 and name HD1) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (46 viol avg 1.493) ! assign (resid 24 and name HB*) (resid 28 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign (resid 28 and name HB*) (resid 24 and name HD1) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 28 and name HD*) (resid 24 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 28 and name HB*) (resid 24 and name HD1) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 24 and name HE1) (resid 28 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.147 assign (resid 28 and name HB*) (resid 24 and name HE3) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 24 and name HE1) (resid 28 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 24 and name HD1) (resid 28 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 28 and name HB*) (resid 24 and name HE3) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 28 and name HE*) (resid 24 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 28 and name HB*) (resid 24 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.802 assign (resid 28 and name HB*) (resid 24 and name HZ3) 3.900 2.100 2.100 ! no changes - calc dist 5.802 ! assign (resid 28 and name HN) (resid 24 and name HE3) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 assign (resid 24 and name HD1) (resid 28 and name HB*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 28 and name HB*) (resid 24 and name HE1) 3.900 2.100 2.100 ! shortened - calc dist 6.000 ! assign (resid 28 and name HB*) (resid 24 and name HH2) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 assign (resid 24 and name HE3) (resid 28 and name HD*) 3.900 2.100 2.100 ! shortened - calc dist 7.570 ! =========== i+4 contacts to residue 25 ============ assign (resid 25 and name HA) (resid 29 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 29 and name HN) (resid 25 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.692 assign (resid 25 and name HG) (resid 29 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 29 and name HN) (resid 25 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 29 and name HN) (resid 25 and name HG) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! =========== i+4 contacts to residue 26 ============ assign (resid 30 and name HE2*) (resid 26 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.260 assign (resid 30 and name HE2*) (resid 26 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.452 assign (resid 26 and name HE*) (resid 30 and name HE2*) 2.900 1.100 1.100 ! no changes - calc dist 3.638 ! assign (resid 30 and name HG*) (resid 26 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign (resid 30 and name HE2*) (resid 26 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.038 assign (resid 26 and name HE*) (resid 30 and name HE2*) 3.400 1.600 1.600 ! no changes - calc dist 4.097 assign (resid 30 and name HE2*) (resid 26 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.478 assign (resid 30 and name HN) (resid 26 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.527 assign (resid 26 and name HD*) (resid 30 and name HE2*) 3.400 1.600 1.600 ! no changes - calc dist 4.634 assign (resid 30 and name HB*) (resid 26 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 3. (51 viol avg 0.688) assign (resid 30 and name HG*) (resid 26 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.893 assign (resid 26 and name HD*) (resid 30 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 30 and name HG*) (resid 26 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.971 assign (resid 30 and name HB*) (resid 26 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.055 assign (resid 26 and name HD*) (resid 30 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.362 assign (resid 26 and name HE*) (resid 30 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 30 and name HB*) (resid 26 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 assign (resid 26 and name HD*) (resid 30 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== i+4 contacts to residue 27 ============ assign (resid 31 and name HB*) (resid 27 and name HZ*) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (58 viol avg 0.759) assign (resid 27 and name HA) (resid 31 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 27 and name HZ*) (resid 31 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.249 assign (resid 31 and name HN) (resid 27 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! assign (resid 27 and name HG*) (resid 31 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 ! =========== i+4 contacts to residue 28 ============ assign (resid 32 and name HG*) (resid 28 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.489 ! =========== i+4 contacts to residue 29 ============ ! =========== i+4 contacts to residue 30 ============ ! =========== i+4 contacts to residue 31 ============ ! =========== i+4 contacts to residue 32 ============ ! -------------------------------------------------------------------------- ! i +/- 5 and longer contacts ! =========== i+5 or longer contacts to residue 1 ============ ! =========== i+5 or longer contacts to residue 2 ============ assign (resid 2 and name HD*) (resid 7 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (40 viol avg 0.432) ! =========== i+5 or longer contacts to residue 3 ============ ! =========== i+5 or longer contacts to residue 4 ============ ! =========== i+5 or longer contacts to residue 5 ============ assign (resid 10 and name HN) (resid 5 and name HD1*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 assign (resid 10 and name HN) (resid 5 and name HG1*) 3.900 2.100 2.100 ! no changes - calc dist 5.634 ! =========== 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 HA) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (93 viol avg 0.783) ! =========== i+5 or longer contacts to residue 8 ============ ! =========== i+5 or longer contacts to residue 9 ============ ! =========== i+5 or longer contacts to residue 10 ============ ! =========== i+5 or longer contacts to residue 11 ============ ! =========== i+5 or longer contacts to residue 12 ============ ! =========== i+5 or longer contacts to residue 13 ============ ! =========== i+5 or longer contacts to residue 14 ============ ! assign (resid 14 and name HA) (resid 19 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 ! assign (resid 19 and name HA) (resid 14 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 ! =========== i+5 or longer contacts to residue 15 ============ ! =========== i+5 or longer contacts to residue 16 ============ ! assign (resid 16 and name HG) (resid 21 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 ! =========== 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 ============ ! assign (resid 25 and name HA) (resid 20 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 21 ============ ! assign (resid 21 and name HN) (resid 26 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 ! =========== i+5 or longer contacts to residue 22 ============ assign (resid 22 and name HA*) (resid 27 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 9. (53 viol avg 0.269) ! =========== i+5 or longer contacts to residue 23 ============ ! assign (resid 23 and name HE*) (resid 28 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 1 ! =========== i+5 or longer contacts to residue 24 ============ ! assign (resid 29 and name HB*) (resid 24 and name HD1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 2 ! =========== i+5 or longer contacts to residue 25 ============ ! =========== i+5 or longer contacts to residue 26 ============ ! =========== i+5 or longer contacts to residue 27 ============ ! =========== i+5 or longer contacts to residue 28 ============ ! =========== i+5 or longer contacts to residue 29 ============ ! =========== i+5 or longer contacts to residue 30 ============ ! =========== i+5 or longer contacts to residue 31 ============ ! =========== i+5 or longer contacts to residue 32 ============ ! --------------------------------------------------------------------------
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