NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
653277 | 6l95 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6l95 save_distance_constraint_statistics_1 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 1 _Distance_constraint_stats_list.Constraint_count 262 _Distance_constraint_stats_list.Viol_count 955 _Distance_constraint_stats_list.Viol_total 2148.891 _Distance_constraint_stats_list.Viol_max 1.124 _Distance_constraint_stats_list.Viol_rms 0.0922 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0365 _Distance_constraint_stats_list.Viol_average_violations_only 0.1500 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details ; Description of the tags in this list: * 1 * Administrative tag * 2 * Administrative tag * 3 * Administrative tag * 4 * ID of the restraint list. * 5 * Number of restraints in list. * 6 * Number of violated restraints (each model violation is used). * 7 * Sum of violations in Angstrom. * 8 * Maximum violation of a restraint without averaging in any way. * 9 * Rms of violations over all restraints. * 10 * Average violation over all restraints. * 11 * Average violation over violated restraints. This violation is averaged over only those models in which the restraint is violated. These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998). * 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table. * 13 * This tag Description of the tags in the per residue table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Maximum violation in ensemble of models (without any averaging) * 5 * Model number with the maximum violation * 6 * Number of models with a violation above cutoff * 7 * List of models (1 character per model) with a violation above cutoff. An '*' marks a violation above the cutoff. A '+' indicates the largest violation above the cutoff and a '-' marks the smallest violation over cutoff. For models 5, 15, 25,... a ' ' is replaced by a '.'. For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1. * 8 * Administrative tag * 9 * Administrative tag Description of the tags in the per restraint table below: * 1 * Restraint ID within restraint list. First node, FIRST member, first atom's: * 2 * Chain identifier (can be absent if none defined) * 3 * Residue number * 4 * Residue name * 5 * Name of (pseudo-)atom First node, SECOND member, first atom's: * 6 * Chain identifier (can be absent if none defined) * 7 * Residue number * 8 * Residue name * 9 * Name of (pseudo-)atom FIRST node's: * 10 * Target distance value (Angstrom) * 11 * Lower bound distance (Angstrom) * 12 * Upper bound distance (Angstrom) * 13 * Average distance in ensemble of models * 14 * Minimum distance in ensemble of models * 15 * Maximum distance in ensemble of models * 16 * Maximum violation (without any averaging) * 17 * Model number with the maximum violation * 18 * Number of models with a violation above cutoff * 19 * List of models with a violation above cutoff. See description above. * 20 * Administrative tag * 21 * Administrative tag ; loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 5 TRP 0.259 0.155 13 0 "[ . 1 .]" 1 6 GLN 0.807 0.213 14 0 "[ . 1 .]" 1 7 THR 1.835 0.379 6 0 "[ . 1 .]" 1 8 VAL 6.386 0.379 6 0 "[ . 1 .]" 1 9 THR 3.485 0.367 12 0 "[ . 1 .]" 1 10 ILE 6.394 0.566 6 1 "[ .+ 1 .]" 1 11 PHE 7.211 0.434 2 0 "[ . 1 .]" 1 12 VAL 7.943 0.434 2 0 "[ . 1 .]" 1 13 ALA 8.397 0.404 2 0 "[ . 1 .]" 1 14 GLY 5.817 0.566 6 1 "[ .+ 1 .]" 1 15 VAL 5.169 0.289 12 0 "[ . 1 .]" 1 16 LEU 4.977 0.259 12 0 "[ . 1 .]" 1 17 THR 4.867 0.296 5 0 "[ . 1 .]" 1 18 ALA 8.242 0.487 3 0 "[ . 1 .]" 1 19 SER 11.438 0.468 15 0 "[ . 1 .]" 1 20 LEU 19.762 0.431 14 0 "[ . 1 .]" 1 21 THR 12.789 0.694 15 1 "[ . 1 +]" 1 22 ILE 14.588 0.694 15 1 "[ . 1 +]" 1 23 TRP 3.991 0.257 10 0 "[ . 1 .]" 1 24 LYS 0.060 0.037 1 0 "[ . 1 .]" 1 25 LYS 2.843 0.339 5 0 "[ . 1 .]" 1 26 MET 3.217 0.469 14 0 "[ . 1 .]" 1 27 GLY 4.272 0.469 14 0 "[ . 1 .]" 2 5 TRP 0.088 0.032 14 0 "[ . 1 .]" 2 6 GLN 0.334 0.086 7 0 "[ . 1 .]" 2 7 THR 2.991 0.431 11 0 "[ . 1 .]" 2 8 VAL 8.466 0.431 11 0 "[ . 1 .]" 2 9 THR 5.054 0.357 9 0 "[ . 1 .]" 2 10 ILE 4.037 0.270 11 0 "[ . 1 .]" 2 11 PHE 5.709 0.270 11 0 "[ . 1 .]" 2 12 VAL 6.134 0.333 10 0 "[ . 1 .]" 2 13 ALA 7.386 0.638 13 1 "[ . 1 + .]" 2 14 GLY 6.189 0.836 3 1 "[ + . 1 .]" 2 15 VAL 6.577 0.836 3 1 "[ + . 1 .]" 2 16 LEU 4.556 0.638 13 1 "[ . 1 + .]" 2 17 THR 5.347 0.482 13 0 "[ . 1 .]" 2 18 ALA 2.679 0.242 3 0 "[ . 1 .]" 2 19 SER 12.302 0.913 12 3 "[ . - + *.]" 2 20 LEU 19.414 0.913 12 3 "[ . - + *.]" 2 21 THR 14.323 0.412 14 0 "[ . 1 .]" 2 22 ILE 17.167 1.124 8 1 "[ . + 1 .]" 2 23 TRP 6.387 1.124 8 1 "[ . + 1 .]" 2 24 LYS 0.005 0.005 7 0 "[ . 1 .]" 2 25 LYS 1.956 0.351 15 0 "[ . 1 .]" 2 26 MET 2.387 0.469 9 0 "[ . 1 .]" 2 27 GLY 2.284 0.469 9 0 "[ . 1 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 5 TRP HA 1 8 VAL MG2 2.500 . 3.000 2.151 1.960 2.505 0.040 4 0 "[ . 1 .]" 1 2 1 5 TRP HD1 1 8 VAL MG1 4.000 3.000 5.000 4.222 3.460 4.992 . 0 0 "[ . 1 .]" 1 3 1 5 TRP HD1 1 8 VAL MG2 3.000 . 4.000 2.975 2.161 4.155 0.155 13 0 "[ . 1 .]" 1 4 1 6 GLN HA 1 8 VAL MG2 4.800 4.300 5.300 4.655 4.087 5.470 0.213 14 0 "[ . 1 .]" 1 5 1 7 THR H 1 8 VAL H 2.700 2.200 3.200 2.689 2.525 2.880 . 0 0 "[ . 1 .]" 1 6 1 7 THR H 1 8 VAL MG1 4.500 3.500 5.500 4.864 4.285 5.879 0.379 6 0 "[ . 1 .]" 1 7 1 7 THR HA 1 8 VAL H 4.000 3.500 4.500 3.558 3.513 3.590 . 0 0 "[ . 1 .]" 1 8 1 7 THR HA 1 8 VAL MG2 4.400 3.400 5.400 4.938 4.825 5.045 . 0 0 "[ . 1 .]" 1 9 1 8 VAL H 1 9 THR H 2.700 2.200 3.200 2.681 2.631 2.753 . 0 0 "[ . 1 .]" 1 10 1 8 VAL MG1 1 9 THR H 4.500 4.000 5.000 3.871 3.667 4.026 0.333 13 0 "[ . 1 .]" 1 11 1 8 VAL MG2 1 9 THR H 2.500 . 3.300 2.550 1.966 3.667 0.367 12 0 "[ . 1 .]" 1 12 1 9 THR H 1 10 ILE H 3.000 2.500 3.500 2.792 2.751 2.885 . 0 0 "[ . 1 .]" 1 13 1 10 ILE H 1 11 PHE QB 5.000 4.500 5.500 4.402 4.335 4.500 0.165 3 0 "[ . 1 .]" 1 14 1 10 ILE HA 1 12 VAL H 4.000 3.500 4.500 4.548 4.382 4.652 0.152 12 0 "[ . 1 .]" 1 15 1 10 ILE HA 1 13 ALA H 3.500 3.000 4.000 3.435 3.136 3.628 . 0 0 "[ . 1 .]" 1 16 1 10 ILE MD 1 13 ALA MB 3.600 3.100 4.100 3.383 3.011 4.305 0.205 9 0 "[ . 1 .]" 1 17 1 10 ILE QG 1 11 PHE H 4.000 3.500 4.500 4.026 3.767 4.586 0.086 11 0 "[ . 1 .]" 1 18 1 10 ILE QG 1 14 GLY H 4.500 3.500 5.500 4.497 4.098 6.066 0.566 6 1 "[ .+ 1 .]" 1 19 1 10 ILE QG 2 11 PHE H 4.000 3.000 5.000 4.469 3.573 5.202 0.202 6 0 "[ . 1 .]" 1 20 1 10 ILE MG 1 11 PHE H 2.500 . 3.000 2.189 1.922 3.389 0.389 6 0 "[ . 1 .]" 1 21 1 10 ILE MG 2 11 PHE H 4.000 3.000 5.000 4.246 2.929 4.743 0.071 6 0 "[ . 1 .]" 1 22 1 10 ILE MG 2 11 PHE HA 3.000 . 4.000 3.915 2.298 4.225 0.225 1 0 "[ . 1 .]" 1 23 1 11 PHE H 1 12 VAL H 3.000 2.500 3.500 2.753 2.669 2.849 . 0 0 "[ . 1 .]" 1 24 1 11 PHE H 1 12 VAL MG2 4.000 3.000 5.000 4.123 3.732 4.320 . 0 0 "[ . 1 .]" 1 25 1 11 PHE H 2 10 ILE QG 4.000 3.000 5.000 4.431 3.478 5.263 0.263 15 0 "[ . 1 .]" 1 26 1 11 PHE H 2 10 ILE MG 4.000 3.000 5.000 4.191 2.843 4.717 0.157 15 0 "[ . 1 .]" 1 27 1 11 PHE HA 1 14 GLY H 3.500 3.000 4.000 3.655 3.482 3.815 . 0 0 "[ . 1 .]" 1 28 1 11 PHE HA 2 10 ILE MG 3.000 . 4.000 3.878 2.284 4.217 0.217 2 0 "[ . 1 .]" 1 29 1 11 PHE QB 1 12 VAL H 3.000 2.500 3.500 2.466 2.400 2.551 0.100 3 0 "[ . 1 .]" 1 30 1 11 PHE QD 1 12 VAL H 4.500 4.000 5.000 4.049 3.744 4.458 0.256 7 0 "[ . 1 .]" 1 31 1 11 PHE QD 1 13 ALA H 5.200 4.200 6.200 5.644 5.354 6.072 . 0 0 "[ . 1 .]" 1 32 1 11 PHE QD 2 14 GLY H 5.000 4.000 6.000 4.763 4.354 5.114 . 0 0 "[ . 1 .]" 1 33 1 11 PHE HD1 1 12 VAL MG2 4.500 3.000 6.000 4.973 3.820 6.434 0.434 2 0 "[ . 1 .]" 1 34 1 11 PHE HD1 2 14 GLY H 5.000 4.500 5.500 5.168 4.476 5.571 0.071 8 0 "[ . 1 .]" 1 35 1 11 PHE HE2 2 13 ALA MB 4.000 3.000 5.000 3.843 2.963 5.055 0.055 7 0 "[ . 1 .]" 1 36 1 11 PHE HZ 2 17 THR MG 4.500 3.500 5.500 3.915 3.427 4.951 0.073 13 0 "[ . 1 .]" 1 37 1 12 VAL H 1 13 ALA H 3.000 2.500 3.500 2.660 2.569 2.760 . 0 0 "[ . 1 .]" 1 38 1 12 VAL H 1 13 ALA MB 4.500 4.000 5.000 4.334 4.234 4.428 . 0 0 "[ . 1 .]" 1 39 1 12 VAL HA 1 13 ALA H 3.500 3.000 4.000 3.553 3.521 3.569 . 0 0 "[ . 1 .]" 1 40 1 12 VAL HB 1 13 ALA H 4.000 3.000 5.000 3.001 2.716 3.787 0.284 5 0 "[ . 1 .]" 1 41 1 12 VAL MG1 1 13 ALA H 3.000 2.500 3.500 3.632 3.505 3.904 0.404 2 0 "[ . 1 .]" 1 42 1 13 ALA H 1 14 GLY H 3.000 2.500 3.500 2.719 2.616 2.792 . 0 0 "[ . 1 .]" 1 43 1 13 ALA HA 1 14 GLY H 3.600 3.100 4.100 3.555 3.534 3.572 . 0 0 "[ . 1 .]" 1 44 1 13 ALA HA 1 16 LEU H 4.000 3.500 4.000 3.553 3.363 3.829 0.137 3 0 "[ . 1 .]" 1 45 1 13 ALA HA 1 16 LEU MD1 3.500 3.000 4.000 3.971 3.388 4.252 0.252 3 0 "[ . 1 .]" 1 46 1 13 ALA HA 1 16 LEU MD2 3.500 3.000 4.000 4.022 3.674 4.259 0.259 12 0 "[ . 1 .]" 1 47 1 13 ALA MB 1 14 GLY H 3.000 2.500 3.500 2.615 2.536 2.791 . 0 0 "[ . 1 .]" 1 48 1 13 ALA MB 1 15 VAL H 5.000 4.500 5.500 4.606 4.530 4.661 . 0 0 "[ . 1 .]" 1 49 1 13 ALA MB 2 11 PHE HE2 4.000 3.000 5.000 3.949 2.982 5.102 0.102 1 0 "[ . 1 .]" 1 50 1 14 GLY H 1 15 VAL H 3.000 2.500 3.500 2.668 2.624 2.736 . 0 0 "[ . 1 .]" 1 51 1 14 GLY H 1 15 VAL MG2 4.500 4.000 5.000 4.065 3.988 4.184 0.012 8 0 "[ . 1 .]" 1 52 1 14 GLY H 1 16 LEU H 4.000 3.500 4.500 4.127 3.950 4.200 . 0 0 "[ . 1 .]" 1 53 1 14 GLY H 2 11 PHE HD1 5.000 4.500 5.500 5.235 4.467 5.566 0.066 10 0 "[ . 1 .]" 1 54 1 14 GLY H 2 11 PHE QD 5.000 4.000 6.000 4.810 4.390 5.242 . 0 0 "[ . 1 .]" 1 55 1 14 GLY H 2 14 GLY QA 4.500 3.500 5.500 4.896 4.394 5.438 . 0 0 "[ . 1 .]" 1 56 1 14 GLY H 2 15 VAL MG2 5.000 4.000 6.000 5.154 4.676 6.183 0.183 3 0 "[ . 1 .]" 1 57 1 14 GLY QA 1 15 VAL H 3.500 3.000 4.000 2.744 2.711 2.765 0.289 12 0 "[ . 1 .]" 1 58 1 14 GLY QA 1 16 LEU H 4.500 4.000 5.000 4.165 3.975 4.243 0.025 13 0 "[ . 1 .]" 1 59 1 14 GLY QA 1 17 THR H 4.000 3.500 4.300 3.534 3.422 3.603 0.078 1 0 "[ . 1 .]" 1 60 1 14 GLY QA 1 17 THR MG 3.000 . 4.000 3.867 3.451 4.179 0.179 14 0 "[ . 1 .]" 1 61 1 14 GLY QA 2 14 GLY H 4.500 3.500 5.500 4.973 4.325 5.430 . 0 0 "[ . 1 .]" 1 62 1 14 GLY QA 2 15 VAL H 4.000 3.000 5.000 4.148 3.744 4.527 . 0 0 "[ . 1 .]" 1 63 1 15 VAL H 1 16 LEU H 3.500 . 5.000 2.600 2.565 2.629 . 0 0 "[ . 1 .]" 1 64 1 15 VAL H 1 18 ALA MB 5.000 4.500 5.500 4.915 4.547 5.185 . 0 0 "[ . 1 .]" 1 65 1 15 VAL H 2 14 GLY QA 4.000 3.000 5.000 4.065 3.542 4.774 . 0 0 "[ . 1 .]" 1 66 1 15 VAL H 2 15 VAL MG2 5.500 4.500 6.500 4.735 4.458 5.662 0.042 8 0 "[ . 1 .]" 1 67 1 15 VAL HA 2 18 ALA MB 3.000 2.500 3.500 2.589 2.438 3.122 0.062 7 0 "[ . 1 .]" 1 68 1 15 VAL MG1 2 18 ALA H 5.000 4.000 6.000 4.180 3.960 4.727 0.040 9 0 "[ . 1 .]" 1 69 1 15 VAL MG1 2 18 ALA MB 3.000 . 4.000 2.105 1.959 2.923 0.041 8 0 "[ . 1 .]" 1 70 1 15 VAL MG2 2 14 GLY H 5.000 4.000 6.000 4.937 4.591 5.491 . 0 0 "[ . 1 .]" 1 71 1 15 VAL MG2 2 15 VAL H 5.500 4.500 6.500 4.584 4.397 5.141 0.103 3 0 "[ . 1 .]" 1 72 1 15 VAL MG2 2 18 ALA H 4.000 3.000 5.000 3.689 3.321 4.258 . 0 0 "[ . 1 .]" 1 73 1 15 VAL MG2 2 18 ALA MB 3.000 2.500 4.000 2.722 2.368 3.226 0.132 8 0 "[ . 1 .]" 1 74 1 16 LEU H 1 17 THR H 3.000 2.500 3.500 2.726 2.686 2.793 . 0 0 "[ . 1 .]" 1 75 1 16 LEU QB 1 17 THR H 3.000 2.500 3.500 2.506 2.454 2.537 0.046 1 0 "[ . 1 .]" 1 76 1 16 LEU MD1 1 17 THR H 5.000 4.500 5.500 4.783 4.716 4.886 . 0 0 "[ . 1 .]" 1 77 1 16 LEU MD2 1 17 THR H 4.000 3.500 4.000 3.586 3.323 4.187 0.187 4 0 "[ . 1 .]" 1 78 1 16 LEU MD2 1 17 THR MG 4.800 3.300 6.300 3.971 3.244 5.311 0.056 8 0 "[ . 1 .]" 1 79 1 16 LEU MD2 1 20 LEU MD2 2.500 . 3.000 2.341 1.929 3.115 0.115 13 0 "[ . 1 .]" 1 80 1 17 THR H 1 18 ALA H 3.000 2.500 3.500 2.734 2.662 2.811 . 0 0 "[ . 1 .]" 1 81 1 17 THR HA 1 18 ALA H 3.500 3.000 4.000 3.560 3.544 3.570 . 0 0 "[ . 1 .]" 1 82 1 17 THR HA 1 20 LEU H 4.000 3.500 4.500 3.698 3.479 4.058 0.021 1 0 "[ . 1 .]" 1 83 1 17 THR HB 1 18 ALA H 2.500 . 3.000 2.902 2.452 3.296 0.296 5 0 "[ . 1 .]" 1 84 1 17 THR HB 1 18 ALA MB 4.400 3.900 4.900 4.164 3.778 4.539 0.122 4 0 "[ . 1 .]" 1 85 1 17 THR MG 1 18 ALA H 4.000 3.500 4.500 3.814 3.501 4.039 . 0 0 "[ . 1 .]" 1 86 1 17 THR MG 1 18 ALA MB 4.500 3.500 5.500 4.708 4.080 5.121 . 0 0 "[ . 1 .]" 1 87 1 17 THR MG 1 20 LEU MD2 5.000 4.000 6.000 4.756 4.408 5.327 . 0 0 "[ . 1 .]" 1 88 1 17 THR MG 1 20 LEU HG 4.500 3.500 5.500 4.649 3.652 5.628 0.128 14 0 "[ . 1 .]" 1 89 1 17 THR MG 2 11 PHE HZ 4.500 3.500 5.500 4.083 3.435 5.484 0.065 13 0 "[ . 1 .]" 1 90 1 18 ALA H 1 19 SER H 3.000 2.500 3.500 2.676 2.569 2.774 . 0 0 "[ . 1 .]" 1 91 1 18 ALA H 2 15 VAL MG1 5.000 4.000 6.000 4.582 4.173 6.113 0.113 3 0 "[ . 1 .]" 1 92 1 18 ALA H 2 15 VAL MG2 4.000 3.000 5.000 3.885 3.484 4.655 . 0 0 "[ . 1 .]" 1 93 1 18 ALA H 2 18 ALA MB 5.000 4.000 6.000 4.591 4.106 5.061 . 0 0 "[ . 1 .]" 1 94 1 18 ALA HA 1 20 LEU MD2 4.400 3.400 5.400 5.722 5.603 5.831 0.431 14 0 "[ . 1 .]" 1 95 1 18 ALA HA 1 21 THR H 3.000 3.000 3.500 3.303 3.111 3.418 . 0 0 "[ . 1 .]" 1 96 1 18 ALA MB 1 19 SER H 2.500 . 3.000 2.726 2.595 2.856 . 0 0 "[ . 1 .]" 1 97 1 18 ALA MB 1 22 ILE MD 3.000 2.500 3.500 2.513 2.384 2.910 0.116 13 0 "[ . 1 .]" 1 98 1 18 ALA MB 2 15 VAL HA 3.000 2.500 3.500 2.843 2.560 3.571 0.071 3 0 "[ . 1 .]" 1 99 1 18 ALA MB 2 15 VAL MG1 3.000 . 4.000 2.267 1.990 4.219 0.219 3 0 "[ . 1 .]" 1 100 1 18 ALA MB 2 15 VAL MG2 3.000 2.500 4.000 2.681 2.013 3.085 0.487 3 0 "[ . 1 .]" 1 101 1 18 ALA MB 2 18 ALA H 5.000 4.000 6.000 4.756 4.104 5.311 . 0 0 "[ . 1 .]" 1 102 1 18 ALA MB 2 19 SER H 4.000 3.000 5.000 4.447 4.065 4.833 . 0 0 "[ . 1 .]" 1 103 1 19 SER H 1 20 LEU H 3.000 2.500 3.500 2.717 2.664 2.754 . 0 0 "[ . 1 .]" 1 104 1 19 SER H 1 20 LEU QB 4.500 4.000 5.000 4.833 4.457 5.190 0.190 10 0 "[ . 1 .]" 1 105 1 19 SER H 1 20 LEU MD2 4.500 4.000 5.000 3.872 3.732 3.990 0.268 5 0 "[ . 1 .]" 1 106 1 19 SER H 1 20 LEU HG 4.500 3.000 6.000 5.225 3.915 6.353 0.353 4 0 "[ . 1 .]" 1 107 1 19 SER H 1 21 THR H 4.400 3.900 4.900 4.309 4.173 4.481 . 0 0 "[ . 1 .]" 1 108 1 19 SER H 2 18 ALA MB 4.000 3.000 5.000 4.222 3.558 4.814 . 0 0 "[ . 1 .]" 1 109 1 19 SER HA 1 20 LEU H 3.600 3.100 4.100 3.548 3.530 3.564 . 0 0 "[ . 1 .]" 1 110 1 19 SER HA 1 21 THR H 4.800 4.300 5.300 4.594 4.504 4.718 . 0 0 "[ . 1 .]" 1 111 1 19 SER HA 1 22 ILE H 4.700 4.200 5.200 3.909 3.732 4.045 0.468 15 0 "[ . 1 .]" 1 112 1 19 SER HA 1 23 TRP H 4.000 3.500 4.000 3.708 3.457 3.984 0.043 8 0 "[ . 1 .]" 1 113 1 19 SER HA 2 22 ILE MD 2.500 . 3.000 2.905 2.360 3.122 0.122 8 0 "[ . 1 .]" 1 114 1 19 SER HA 2 22 ILE MG 4.500 4.000 5.000 4.780 4.027 5.066 0.066 14 0 "[ . 1 .]" 1 115 1 19 SER QB 1 20 LEU H 2.600 2.100 3.100 2.783 2.340 3.390 0.290 11 0 "[ . 1 .]" 1 116 1 20 LEU H 1 21 THR H 3.000 2.500 3.500 2.797 2.754 2.851 . 0 0 "[ . 1 .]" 1 117 1 20 LEU HA 1 23 TRP H 3.500 3.000 4.000 3.959 3.837 4.095 0.095 10 0 "[ . 1 .]" 1 118 1 20 LEU QB 1 21 THR H 3.500 3.000 4.000 2.684 2.625 2.748 0.375 4 0 "[ . 1 .]" 1 119 1 20 LEU MD2 1 21 THR H 3.900 3.400 4.400 4.230 4.031 4.377 . 0 0 "[ . 1 .]" 1 120 1 20 LEU HG 1 21 THR H 4.500 4.000 5.000 4.471 3.640 5.126 0.360 3 0 "[ . 1 .]" 1 121 1 21 THR H 1 22 ILE H 3.500 2.500 4.500 2.696 2.615 2.759 . 0 0 "[ . 1 .]" 1 122 1 21 THR MG 1 22 ILE H 4.500 4.000 5.000 3.863 3.306 4.148 0.694 15 1 "[ . 1 +]" 1 123 1 21 THR MG 1 22 ILE HA 4.500 4.000 5.000 4.868 3.976 5.391 0.391 14 0 "[ . 1 .]" 1 124 1 21 THR MG 1 25 LYS H 5.500 4.500 6.500 5.352 4.406 6.182 0.094 1 0 "[ . 1 .]" 1 125 1 22 ILE H 1 23 TRP H 2.500 . 3.000 2.714 2.644 2.796 . 0 0 "[ . 1 .]" 1 126 1 22 ILE HA 1 25 LYS H 3.500 3.000 4.000 3.504 3.316 3.671 . 0 0 "[ . 1 .]" 1 127 1 22 ILE HB 1 23 TRP H 2.600 2.100 3.100 2.476 2.384 2.572 . 0 0 "[ . 1 .]" 1 128 1 22 ILE MD 1 23 TRP HA 4.500 3.500 5.500 5.719 5.683 5.757 0.257 10 0 "[ . 1 .]" 1 129 1 22 ILE MD 2 19 SER HA 2.500 . 3.000 2.709 2.331 3.022 0.022 14 0 "[ . 1 .]" 1 130 1 22 ILE MD 2 19 SER QB 4.000 3.000 5.000 3.689 3.186 4.334 . 0 0 "[ . 1 .]" 1 131 1 22 ILE MD 2 23 TRP H 4.500 3.500 5.500 4.843 4.483 5.481 . 0 0 "[ . 1 .]" 1 132 1 22 ILE MG 1 23 TRP H 3.000 2.500 3.500 3.471 3.378 3.549 0.049 5 0 "[ . 1 .]" 1 133 1 22 ILE MG 1 23 TRP HA 3.700 3.200 4.200 3.576 3.518 3.670 . 0 0 "[ . 1 .]" 1 134 1 22 ILE MG 1 25 LYS H 5.000 4.500 5.500 4.585 4.426 4.867 0.074 5 0 "[ . 1 .]" 1 135 1 22 ILE MG 1 25 LYS QB 4.000 3.500 4.500 4.020 3.644 4.835 0.335 3 0 "[ . 1 .]" 1 136 1 22 ILE MG 1 26 MET H 4.500 4.000 5.000 4.231 3.957 4.707 0.043 3 0 "[ . 1 .]" 1 137 1 22 ILE MG 1 26 MET QG 3.000 . 4.000 2.573 1.948 3.505 0.052 12 0 "[ . 1 .]" 1 138 1 22 ILE MG 2 19 SER HA 4.500 4.000 5.000 4.335 3.984 4.807 0.016 6 0 "[ . 1 .]" 1 139 1 23 TRP H 1 24 LYS H 3.000 2.500 3.300 2.763 2.693 2.841 . 0 0 "[ . 1 .]" 1 140 1 23 TRP H 2 22 ILE MD 4.500 3.500 5.500 4.640 4.215 5.251 . 0 0 "[ . 1 .]" 1 141 1 23 TRP H 2 26 MET ME 5.000 4.000 6.000 5.636 4.684 6.039 0.039 6 0 "[ . 1 .]" 1 142 1 23 TRP QB 1 24 LYS H 3.000 2.500 3.500 2.619 2.463 2.870 0.037 1 0 "[ . 1 .]" 1 143 1 24 LYS H 1 25 LYS H 2.800 2.300 3.000 2.655 2.498 2.712 . 0 0 "[ . 1 .]" 1 144 1 25 LYS H 1 26 MET H 2.500 . 3.000 2.460 2.303 2.632 . 0 0 "[ . 1 .]" 1 145 1 25 LYS H 1 26 MET QG 3.500 2.500 4.500 4.050 3.797 4.262 . 0 0 "[ . 1 .]" 1 146 1 25 LYS HA 1 26 MET H 3.500 3.000 4.000 3.438 3.248 3.503 . 0 0 "[ . 1 .]" 1 147 1 25 LYS HA 1 27 GLY H 3.000 . 4.000 3.773 3.250 4.339 0.339 5 0 "[ . 1 .]" 1 148 1 25 LYS QD 1 26 MET H 4.500 3.500 5.500 5.116 4.210 5.647 0.147 11 0 "[ . 1 .]" 1 149 1 25 LYS QD 1 27 GLY H 5.500 4.500 6.500 6.161 4.506 6.782 0.282 5 0 "[ . 1 .]" 1 150 1 26 MET H 1 27 GLY H 3.000 2.500 3.500 2.736 2.381 3.452 0.119 5 0 "[ . 1 .]" 1 151 1 26 MET H 1 27 GLY QA 4.000 3.500 4.500 4.359 3.934 4.615 0.115 9 0 "[ . 1 .]" 1 152 1 26 MET HA 1 27 GLY H 2.500 . 3.000 3.012 2.520 3.469 0.469 14 0 "[ . 1 .]" 1 153 1 26 MET QB 1 27 GLY H 3.500 3.000 4.000 3.704 2.903 4.066 0.097 14 0 "[ . 1 .]" 1 154 1 26 MET ME 1 27 GLY H 5.000 3.500 6.500 6.110 5.066 6.533 0.033 1 0 "[ . 1 .]" 1 155 1 26 MET ME 2 23 TRP H 5.000 4.000 6.000 5.583 4.531 6.018 0.018 14 0 "[ . 1 .]" 1 156 1 26 MET QG 1 27 GLY H 4.000 3.500 4.500 4.336 3.710 4.605 0.105 3 0 "[ . 1 .]" 1 157 2 5 TRP HA 2 8 VAL MG2 2.500 . 3.000 2.122 1.968 2.429 0.032 14 0 "[ . 1 .]" 1 158 2 5 TRP HD1 2 8 VAL MG1 4.000 3.000 5.000 4.146 3.302 5.030 0.030 1 0 "[ . 1 .]" 1 159 2 5 TRP HD1 2 8 VAL MG2 3.000 . 4.000 3.019 2.095 3.696 . 0 0 "[ . 1 .]" 1 160 2 6 GLN HA 2 8 VAL MG2 4.800 4.300 5.300 4.812 4.239 5.386 0.086 7 0 "[ . 1 .]" 1 161 2 7 THR H 2 8 VAL H 2.700 2.200 3.200 2.651 2.523 2.769 . 0 0 "[ . 1 .]" 1 162 2 7 THR H 2 8 VAL MG1 4.500 3.500 5.500 5.179 4.300 5.931 0.431 11 0 "[ . 1 .]" 1 163 2 7 THR HA 2 8 VAL H 4.000 3.500 4.500 3.545 3.505 3.581 . 0 0 "[ . 1 .]" 1 164 2 7 THR HA 2 8 VAL MG2 4.400 3.400 5.400 4.914 4.835 4.988 . 0 0 "[ . 1 .]" 1 165 2 8 VAL H 2 9 THR H 2.700 2.200 3.200 2.645 2.589 2.732 . 0 0 "[ . 1 .]" 1 166 2 8 VAL MG1 2 9 THR H 4.500 4.000 5.000 3.822 3.689 4.005 0.311 15 0 "[ . 1 .]" 1 167 2 8 VAL MG2 2 9 THR H 2.500 . 3.300 2.871 1.950 3.657 0.357 9 0 "[ . 1 .]" 1 168 2 9 THR H 2 10 ILE H 3.000 2.500 3.500 2.779 2.718 2.834 . 0 0 "[ . 1 .]" 1 169 2 10 ILE H 2 11 PHE QB 5.000 4.500 5.500 4.442 4.328 4.553 0.172 2 0 "[ . 1 .]" 1 170 2 10 ILE HA 2 13 ALA H 3.500 3.000 4.000 3.516 3.269 3.756 . 0 0 "[ . 1 .]" 1 171 2 10 ILE QG 2 11 PHE H 4.000 3.500 4.500 4.068 3.801 4.457 . 0 0 "[ . 1 .]" 1 172 2 10 ILE QG 2 14 GLY H 4.500 3.500 5.500 4.696 3.990 5.753 0.253 11 0 "[ . 1 .]" 1 173 2 10 ILE MG 2 11 PHE H 2.500 . 3.000 2.225 1.959 3.270 0.270 11 0 "[ . 1 .]" 1 174 2 11 PHE H 2 12 VAL H 3.000 2.500 3.500 2.740 2.676 2.818 . 0 0 "[ . 1 .]" 1 175 2 11 PHE H 2 12 VAL MG2 4.000 3.000 5.000 4.203 3.805 4.295 . 0 0 "[ . 1 .]" 1 176 2 11 PHE HA 2 14 GLY H 3.600 2.600 4.600 3.610 3.290 3.782 . 0 0 "[ . 1 .]" 1 177 2 11 PHE QB 2 12 VAL H 3.000 2.500 3.500 2.509 2.425 2.691 0.075 6 0 "[ . 1 .]" 1 178 2 11 PHE QD 2 12 VAL H 4.500 4.000 5.000 4.106 3.799 4.620 0.201 4 0 "[ . 1 .]" 1 179 2 11 PHE QD 2 13 ALA H 5.200 4.200 6.200 5.636 5.322 6.079 . 0 0 "[ . 1 .]" 1 180 2 11 PHE HD1 2 12 VAL MG2 4.500 3.000 6.000 4.640 3.781 5.997 . 0 0 "[ . 1 .]" 1 181 2 12 VAL H 2 13 ALA H 3.000 2.500 3.500 2.688 2.628 2.750 . 0 0 "[ . 1 .]" 1 182 2 12 VAL H 2 13 ALA MB 4.500 4.000 5.000 4.372 4.260 4.478 . 0 0 "[ . 1 .]" 1 183 2 12 VAL HA 2 13 ALA H 3.500 3.000 4.000 3.561 3.530 3.569 . 0 0 "[ . 1 .]" 1 184 2 12 VAL HB 2 13 ALA H 4.000 3.000 5.000 2.815 2.717 3.748 0.283 14 0 "[ . 1 .]" 1 185 2 12 VAL MG1 2 13 ALA H 3.000 2.500 3.500 3.559 3.509 3.833 0.333 10 0 "[ . 1 .]" 1 186 2 13 ALA H 2 14 GLY H 3.000 2.500 3.500 2.690 2.571 2.746 . 0 0 "[ . 1 .]" 1 187 2 13 ALA HA 2 14 GLY H 3.600 3.100 4.100 3.551 3.537 3.562 . 0 0 "[ . 1 .]" 1 188 2 13 ALA HA 2 16 LEU H 3.500 3.000 4.000 3.525 3.248 3.749 . 0 0 "[ . 1 .]" 1 189 2 13 ALA HA 2 16 LEU MD1 3.500 3.000 4.000 3.801 2.786 4.175 0.214 13 0 "[ . 1 .]" 1 190 2 13 ALA HA 2 16 LEU MD2 3.500 3.000 4.000 4.103 3.634 4.638 0.638 13 1 "[ . 1 + .]" 1 191 2 13 ALA MB 2 14 GLY H 3.000 2.500 3.500 2.630 2.551 2.732 . 0 0 "[ . 1 .]" 1 192 2 13 ALA MB 2 15 VAL H 5.000 4.500 5.500 4.619 4.524 4.707 . 0 0 "[ . 1 .]" 1 193 2 14 GLY H 2 15 VAL H 3.000 2.500 3.500 2.661 2.574 2.713 . 0 0 "[ . 1 .]" 1 194 2 14 GLY H 2 15 VAL MG2 4.500 4.000 5.000 4.215 4.038 5.836 0.836 3 1 "[ + . 1 .]" 1 195 2 14 GLY H 2 16 LEU H 4.000 3.500 4.500 4.085 3.830 4.212 . 0 0 "[ . 1 .]" 1 196 2 14 GLY QA 2 15 VAL H 3.500 3.000 4.000 2.740 2.672 2.776 0.328 3 0 "[ . 1 .]" 1 197 2 14 GLY QA 2 16 LEU H 4.500 4.000 5.000 4.139 3.979 4.247 0.021 11 0 "[ . 1 .]" 1 198 2 14 GLY QA 2 17 THR H 3.800 3.300 4.300 3.516 3.336 3.622 . 0 0 "[ . 1 .]" 1 199 2 14 GLY QA 2 17 THR MG 3.000 . 4.000 3.942 3.542 4.207 0.207 10 0 "[ . 1 .]" 1 200 2 15 VAL H 2 16 LEU H 3.500 . 5.000 2.593 2.548 2.624 . 0 0 "[ . 1 .]" 1 201 2 15 VAL H 2 18 ALA MB 5.000 4.500 5.500 4.725 4.442 4.926 0.058 6 0 "[ . 1 .]" 1 202 2 16 LEU H 2 17 THR H 3.000 2.500 3.500 2.705 2.643 2.755 . 0 0 "[ . 1 .]" 1 203 2 16 LEU QB 2 17 THR H 3.000 2.500 3.500 2.513 2.460 2.649 0.040 11 0 "[ . 1 .]" 1 204 2 16 LEU MD1 2 17 THR H 5.000 4.500 5.500 4.738 4.653 4.902 . 0 0 "[ . 1 .]" 1 205 2 16 LEU MD2 2 17 THR H 4.000 3.000 4.000 3.527 3.174 4.482 0.482 13 0 "[ . 1 .]" 1 206 2 16 LEU MD2 2 17 THR MG 4.800 3.300 6.300 4.057 3.149 5.304 0.151 2 0 "[ . 1 .]" 1 207 2 16 LEU MD2 2 20 LEU MD2 2.500 . 3.000 2.714 1.990 3.132 0.132 11 0 "[ . 1 .]" 1 208 2 17 THR H 2 18 ALA H 3.000 2.500 3.500 2.676 2.592 2.743 . 0 0 "[ . 1 .]" 1 209 2 17 THR HA 2 18 ALA H 3.500 3.000 4.000 3.551 3.532 3.568 . 0 0 "[ . 1 .]" 1 210 2 17 THR HB 2 18 ALA H 2.500 . 3.000 2.869 2.522 3.242 0.242 3 0 "[ . 1 .]" 1 211 2 17 THR HB 2 18 ALA MB 4.400 3.900 4.900 4.171 3.886 4.463 0.014 12 0 "[ . 1 .]" 1 212 2 17 THR MG 2 18 ALA H 4.000 3.500 4.500 3.830 3.498 4.167 0.002 12 0 "[ . 1 .]" 1 213 2 17 THR MG 2 18 ALA MB 4.500 3.500 5.500 4.721 4.192 5.221 . 0 0 "[ . 1 .]" 1 214 2 17 THR MG 2 20 LEU MD2 5.000 4.000 6.000 5.014 3.748 6.002 0.252 6 0 "[ . 1 .]" 1 215 2 17 THR MG 2 20 LEU HG 4.500 3.500 5.500 5.294 4.641 5.918 0.418 10 0 "[ . 1 .]" 1 216 2 18 ALA H 2 19 SER H 3.000 2.500 3.500 2.742 2.646 2.871 . 0 0 "[ . 1 .]" 1 217 2 18 ALA HA 2 21 THR H 3.500 3.000 4.000 3.580 3.347 3.882 . 0 0 "[ . 1 .]" 1 218 2 18 ALA MB 2 19 SER H 2.500 . 3.000 2.645 2.358 2.879 . 0 0 "[ . 1 .]" 1 219 2 18 ALA MB 2 22 ILE MD 3.000 2.500 3.500 2.730 2.343 3.733 0.233 8 0 "[ . 1 .]" 1 220 2 19 SER H 2 20 LEU H 3.000 2.500 3.500 2.673 2.477 2.846 0.023 12 0 "[ . 1 .]" 1 221 2 19 SER H 2 20 LEU QB 4.500 4.000 5.000 4.615 4.118 5.233 0.233 14 0 "[ . 1 .]" 1 222 2 19 SER H 2 20 LEU MD2 4.500 4.000 5.000 4.916 3.915 5.913 0.913 12 2 "[ . 1 + -.]" 1 223 2 19 SER H 2 20 LEU HG 4.500 3.000 6.000 5.402 4.171 6.705 0.705 12 2 "[ . - + .]" 1 224 2 19 SER H 2 21 THR H 4.400 3.900 4.900 4.175 4.003 4.264 . 0 0 "[ . 1 .]" 1 225 2 19 SER HA 2 20 LEU H 3.600 3.100 4.100 3.548 3.491 3.581 . 0 0 "[ . 1 .]" 1 226 2 19 SER HA 2 21 THR H 4.800 4.300 5.300 4.607 4.521 4.706 . 0 0 "[ . 1 .]" 1 227 2 19 SER HA 2 22 ILE H 4.700 4.200 5.200 3.942 3.846 4.026 0.354 1 0 "[ . 1 .]" 1 228 2 19 SER HA 2 23 TRP H 3.500 3.000 4.000 3.855 3.511 4.138 0.138 5 0 "[ . 1 .]" 1 229 2 19 SER QB 2 20 LEU H 2.600 2.100 3.100 2.704 2.356 3.308 0.208 10 0 "[ . 1 .]" 1 230 2 20 LEU H 2 21 THR H 3.000 2.500 3.500 2.778 2.731 2.821 . 0 0 "[ . 1 .]" 1 231 2 20 LEU HA 2 23 TRP H 3.500 3.000 4.000 3.820 3.504 4.077 0.077 6 0 "[ . 1 .]" 1 232 2 20 LEU QB 2 21 THR H 3.500 3.000 4.000 2.665 2.620 2.715 0.380 7 0 "[ . 1 .]" 1 233 2 20 LEU MD2 2 21 THR H 3.900 3.400 4.400 4.514 4.167 4.812 0.412 14 0 "[ . 1 .]" 1 234 2 20 LEU HG 2 21 THR H 4.500 4.000 5.000 4.596 3.804 5.174 0.196 12 0 "[ . 1 .]" 1 235 2 21 THR H 2 22 ILE H 3.500 2.500 4.500 2.736 2.631 2.872 . 0 0 "[ . 1 .]" 1 236 2 21 THR MG 2 22 ILE H 4.500 4.000 5.000 3.891 3.712 4.140 0.288 12 0 "[ . 1 .]" 1 237 2 21 THR MG 2 22 ILE HA 4.500 4.000 5.000 4.888 3.955 5.394 0.394 7 0 "[ . 1 .]" 1 238 2 21 THR MG 2 25 LYS H 5.500 4.500 6.500 5.348 4.422 6.188 0.078 12 0 "[ . 1 .]" 1 239 2 22 ILE H 2 23 TRP H 2.500 . 3.000 2.675 2.615 2.771 . 0 0 "[ . 1 .]" 1 240 2 22 ILE HA 2 25 LYS H 3.500 3.000 4.000 3.478 3.249 3.767 . 0 0 "[ . 1 .]" 1 241 2 22 ILE HB 2 23 TRP H 2.600 2.100 3.100 2.617 2.384 3.565 0.465 8 0 "[ . 1 .]" 1 242 2 22 ILE MD 2 23 TRP HA 4.500 3.500 5.500 5.665 4.419 5.962 0.462 11 0 "[ . 1 .]" 1 243 2 22 ILE MG 2 23 TRP H 3.000 2.500 3.500 3.506 3.176 3.966 0.466 8 0 "[ . 1 .]" 1 244 2 22 ILE MG 2 23 TRP HA 3.700 3.200 4.200 3.672 3.257 5.324 1.124 8 1 "[ . + 1 .]" 1 245 2 22 ILE MG 2 25 LYS H 5.000 4.500 5.500 4.636 4.403 5.017 0.097 1 0 "[ . 1 .]" 1 246 2 22 ILE MG 2 25 LYS QB 4.000 3.500 4.500 3.948 3.401 4.661 0.161 2 0 "[ . 1 .]" 1 247 2 22 ILE MG 2 26 MET H 4.500 4.000 5.000 4.204 3.946 5.288 0.288 8 0 "[ . 1 .]" 1 248 2 22 ILE MG 2 26 MET QG 3.000 . 4.000 2.682 2.081 3.438 . 0 0 "[ . 1 .]" 1 249 2 23 TRP H 2 24 LYS H 3.000 2.500 3.300 2.784 2.690 2.900 . 0 0 "[ . 1 .]" 1 250 2 23 TRP QB 2 24 LYS H 3.000 2.500 3.500 2.618 2.495 2.845 0.005 7 0 "[ . 1 .]" 1 251 2 24 LYS H 2 25 LYS H 2.800 2.300 3.000 2.643 2.508 2.726 . 0 0 "[ . 1 .]" 1 252 2 25 LYS H 2 26 MET H 2.500 . 3.000 2.469 2.352 2.505 . 0 0 "[ . 1 .]" 1 253 2 25 LYS H 2 26 MET QG 3.500 2.500 4.500 4.233 3.813 4.540 0.040 15 0 "[ . 1 .]" 1 254 2 25 LYS HA 2 26 MET H 3.500 3.000 4.000 3.454 3.247 3.505 . 0 0 "[ . 1 .]" 1 255 2 25 LYS HA 2 27 GLY H 3.000 . 4.000 3.607 3.270 4.089 0.089 11 0 "[ . 1 .]" 1 256 2 25 LYS QD 2 26 MET H 4.500 3.500 5.500 5.142 4.658 5.751 0.251 14 0 "[ . 1 .]" 1 257 2 25 LYS QD 2 27 GLY H 5.500 4.500 6.500 6.086 5.086 6.851 0.351 15 0 "[ . 1 .]" 1 258 2 26 MET H 2 27 GLY H 3.000 2.500 3.500 2.864 2.578 3.420 . 0 0 "[ . 1 .]" 1 259 2 26 MET H 2 27 GLY QA 4.000 3.500 4.500 4.387 4.001 4.577 0.077 14 0 "[ . 1 .]" 1 260 2 26 MET HA 2 27 GLY H 2.500 . 3.000 2.965 2.659 3.469 0.469 9 0 "[ . 1 .]" 1 261 2 26 MET QB 2 27 GLY H 3.500 3.000 4.000 3.766 2.898 4.074 0.102 9 0 "[ . 1 .]" 1 262 2 26 MET QG 2 27 GLY H 4.000 3.500 4.500 4.450 3.711 4.657 0.157 14 0 "[ . 1 .]" 1 stop_ save_
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