NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
391932 | 1pp5 | 5859 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pp5 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 178 _Distance_constraint_stats_list.Viol_count 69 _Distance_constraint_stats_list.Viol_total 68.667 _Distance_constraint_stats_list.Viol_max 0.450 _Distance_constraint_stats_list.Viol_rms 0.0271 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0039 _Distance_constraint_stats_list.Viol_average_violations_only 0.0995 _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 1 GLY 0.000 0.000 . 0 "[ . 1]" 1 2 GLY 0.000 0.000 . 0 "[ . 1]" 1 3 ALA 0.000 0.000 . 0 "[ . 1]" 1 4 GLY 0.000 0.000 . 0 "[ . 1]" 1 5 HIS 0.000 0.000 . 0 "[ . 1]" 1 6 VAL 0.000 0.000 . 0 "[ . 1]" 1 7 PRO 0.487 0.312 7 0 "[ . 1]" 1 8 GLU 1.011 0.206 9 0 "[ . 1]" 1 9 TYR 1.525 0.242 9 0 "[ . 1]" 1 10 PHE 1.051 0.242 9 0 "[ . 1]" 1 11 VAL 0.265 0.106 4 0 "[ . 1]" 1 12 GLY 0.046 0.046 4 0 "[ . 1]" 1 13 ILE 1.279 0.275 3 0 "[ . 1]" 1 14 GLY 2.920 0.450 5 0 "[ . 1]" 1 15 THR 2.655 0.450 5 0 "[ . 1]" 1 16 PRO 1.016 0.206 9 0 "[ . 1]" 1 17 ILE 0.457 0.123 5 0 "[ . 1]" 1 18 SER 0.000 0.000 . 0 "[ . 1]" 1 19 PHE 0.951 0.312 7 0 "[ . 1]" 1 20 TYR 0.071 0.036 1 0 "[ . 1]" 1 21 GLY 0.000 0.000 . 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 1 GLY QA 1 2 GLY H . . 4.600 2.528 2.208 2.939 . 0 0 "[ . 1]" 1 2 1 1 GLY QA 1 18 SER QB . . 6.000 3.229 2.883 3.938 . 0 0 "[ . 1]" 1 3 1 1 GLY QA 1 20 TYR QB . . 7.000 3.228 2.361 4.655 . 0 0 "[ . 1]" 1 4 1 2 GLY H 1 4 GLY QA . . 6.000 4.115 3.796 5.184 . 0 0 "[ . 1]" 1 5 1 2 GLY H 1 18 SER HB2 . . 5.000 3.065 1.902 4.286 . 0 0 "[ . 1]" 1 6 1 2 GLY H 1 18 SER HB3 . . 5.000 2.788 1.882 3.791 . 0 0 "[ . 1]" 1 7 1 2 GLY HA3 1 3 ALA H . . 4.000 2.822 2.205 3.444 . 0 0 "[ . 1]" 1 8 1 2 GLY HA2 1 3 ALA H . . 4.000 2.970 2.203 3.641 . 0 0 "[ . 1]" 1 9 1 2 GLY QA 1 18 SER HA . . 5.000 4.126 3.990 4.204 . 0 0 "[ . 1]" 1 10 1 2 GLY HA3 1 19 PHE H . . 5.000 4.596 4.267 4.967 . 0 0 "[ . 1]" 1 11 1 2 GLY HA2 1 19 PHE H . . 5.000 3.485 3.206 3.665 . 0 0 "[ . 1]" 1 12 1 3 ALA H 1 4 GLY H . . 5.000 3.303 2.184 4.138 . 0 0 "[ . 1]" 1 13 1 3 ALA H 1 18 SER QB . . 5.000 3.707 2.613 4.527 . 0 0 "[ . 1]" 1 14 1 3 ALA HA 1 4 GLY H . . 4.000 2.740 2.208 3.640 . 0 0 "[ . 1]" 1 15 1 3 ALA HA 1 19 PHE QB . . 6.000 3.861 3.362 4.336 . 0 0 "[ . 1]" 1 16 1 3 ALA HA 1 19 PHE CG . . 7.200 5.281 4.479 5.863 . 0 0 "[ . 1]" 1 17 1 3 ALA MB 1 4 GLY H . . 6.000 3.415 1.894 3.790 . 0 0 "[ . 1]" 1 18 1 4 GLY H 1 18 SER QB . . 6.000 4.538 3.923 5.353 . 0 0 "[ . 1]" 1 19 1 4 GLY H 1 19 PHE QB . . 5.000 2.508 1.920 4.347 . 0 0 "[ . 1]" 1 20 1 4 GLY HA3 1 5 HIS H . . 4.000 2.349 2.217 2.577 . 0 0 "[ . 1]" 1 21 1 4 GLY HA2 1 5 HIS H . . 4.000 2.957 2.662 3.202 . 0 0 "[ . 1]" 1 22 1 4 GLY QA 1 5 HIS HE1 . . 5.600 4.507 3.885 4.771 . 0 0 "[ . 1]" 1 23 1 4 GLY QA 1 19 PHE H . . 5.000 4.228 4.079 4.365 . 0 0 "[ . 1]" 1 24 1 4 GLY QA 1 19 PHE QB . . 6.000 2.765 2.515 2.948 . 0 0 "[ . 1]" 1 25 1 4 GLY QA 1 20 TYR H . . 5.000 3.408 3.074 4.023 . 0 0 "[ . 1]" 1 26 1 4 GLY HA3 1 20 TYR HA . . 5.000 2.410 1.984 3.088 . 0 0 "[ . 1]" 1 27 1 4 GLY HA2 1 20 TYR HA . . 5.000 3.633 3.009 4.427 . 0 0 "[ . 1]" 1 28 1 5 HIS H 1 5 HIS HB2 . . 4.000 2.718 2.432 2.947 . 0 0 "[ . 1]" 1 29 1 5 HIS H 1 5 HIS HB3 . . 4.000 3.764 3.630 3.892 . 0 0 "[ . 1]" 1 30 1 5 HIS H 1 6 VAL H . . 3.000 2.036 1.930 2.305 . 0 0 "[ . 1]" 1 31 1 5 HIS H 1 19 PHE QB . . 6.000 3.041 2.655 3.866 . 0 0 "[ . 1]" 1 32 1 5 HIS H 1 20 TYR H . . 5.000 3.662 3.066 4.602 . 0 0 "[ . 1]" 1 33 1 5 HIS HA 1 6 VAL H . . 4.000 3.620 3.604 3.630 . 0 0 "[ . 1]" 1 34 1 5 HIS QB 1 6 VAL H . . 4.600 2.525 2.426 2.651 . 0 0 "[ . 1]" 1 35 1 5 HIS HB2 1 6 VAL HA . . 5.000 4.384 4.128 4.683 . 0 0 "[ . 1]" 1 36 1 5 HIS HB3 1 6 VAL HA . . 5.000 4.665 4.440 4.888 . 0 0 "[ . 1]" 1 37 1 5 HIS QB 1 6 VAL QG . . 8.000 3.092 2.375 3.944 . 0 0 "[ . 1]" 1 38 1 6 VAL H 1 6 VAL HB . . 4.000 2.727 2.155 3.594 . 0 0 "[ . 1]" 1 39 1 6 VAL H 1 7 PRO QD . . 6.000 4.324 4.314 4.341 . 0 0 "[ . 1]" 1 40 1 6 VAL H 1 19 PHE QB . . 6.000 3.325 2.957 3.952 . 0 0 "[ . 1]" 1 41 1 6 VAL H 1 19 PHE CG . . 7.200 5.443 5.096 6.284 . 0 0 "[ . 1]" 1 42 1 6 VAL H 1 20 TYR H . . 4.000 3.396 3.104 3.884 . 0 0 "[ . 1]" 1 43 1 6 VAL H 1 21 GLY QA . . 6.000 3.526 3.298 3.769 . 0 0 "[ . 1]" 1 44 1 6 VAL HA 1 7 PRO HD2 . . 5.000 2.655 2.533 2.888 . 0 0 "[ . 1]" 1 45 1 6 VAL HA 1 7 PRO HD3 . . 5.000 1.980 1.925 2.103 . 0 0 "[ . 1]" 1 46 1 6 VAL HA 1 19 PHE QB . . 6.000 3.873 3.337 4.241 . 0 0 "[ . 1]" 1 47 1 6 VAL HB 1 20 TYR H . . 5.000 4.453 3.503 4.948 . 0 0 "[ . 1]" 1 48 1 6 VAL QG 1 7 PRO QG . . 8.400 3.495 3.040 4.439 . 0 0 "[ . 1]" 1 49 1 6 VAL QG 1 20 TYR QB . . 8.400 3.299 2.243 4.772 . 0 0 "[ . 1]" 1 50 1 6 VAL QG 1 21 GLY QA . . 8.400 3.738 2.918 4.326 . 0 0 "[ . 1]" 1 51 1 6 VAL QG 1 7 PRO QD . . 8.400 2.062 1.666 3.027 . 0 0 "[ . 1]" 1 52 1 7 PRO HA 1 8 GLU H . . 3.000 2.197 2.150 2.281 . 0 0 "[ . 1]" 1 53 1 7 PRO HA 1 9 TYR CZ . . 7.200 5.509 4.840 6.195 . 0 0 "[ . 1]" 1 54 1 7 PRO HA 1 19 PHE H . . 5.000 4.892 4.546 5.312 0.312 7 0 "[ . 1]" 1 55 1 7 PRO HA 1 19 PHE HA . . 3.000 2.419 2.089 2.625 . 0 0 "[ . 1]" 1 56 1 7 PRO HA 1 19 PHE CG . . 7.200 3.484 2.718 4.125 . 0 0 "[ . 1]" 1 57 1 7 PRO HA 1 20 TYR H . . 4.000 3.861 3.629 4.036 0.036 1 0 "[ . 1]" 1 58 1 7 PRO HB2 1 8 GLU H . . 5.000 3.484 3.132 3.755 . 0 0 "[ . 1]" 1 59 1 7 PRO HB3 1 8 GLU H . . 5.000 3.858 3.629 4.045 . 0 0 "[ . 1]" 1 60 1 7 PRO QB 1 9 TYR H . . 6.000 2.705 2.509 3.591 . 0 0 "[ . 1]" 1 61 1 7 PRO QB 1 9 TYR HB2 . . 5.000 2.827 2.661 3.215 . 0 0 "[ . 1]" 1 62 1 7 PRO QB 1 9 TYR HB3 . . 5.000 4.338 4.217 4.620 . 0 0 "[ . 1]" 1 63 1 7 PRO QB 1 9 TYR QB . . 7.000 2.792 2.636 3.158 . 0 0 "[ . 1]" 1 64 1 7 PRO QG 1 9 TYR QB . . 7.000 4.042 3.844 4.328 . 0 0 "[ . 1]" 1 65 1 8 GLU H 1 8 GLU HG2 . . 5.000 2.505 1.806 4.347 . 0 0 "[ . 1]" 1 66 1 8 GLU H 1 8 GLU HG3 . . 5.000 2.796 2.043 4.405 . 0 0 "[ . 1]" 1 67 1 8 GLU H 1 9 TYR H . . 4.000 2.654 2.074 3.171 . 0 0 "[ . 1]" 1 68 1 8 GLU H 1 16 PRO QB . . 6.000 4.096 3.622 4.584 . 0 0 "[ . 1]" 1 69 1 8 GLU HA 1 9 TYR H . . 4.000 3.190 2.843 3.629 . 0 0 "[ . 1]" 1 70 1 8 GLU HA 1 16 PRO QB . . 5.000 4.201 3.507 4.548 . 0 0 "[ . 1]" 1 71 1 8 GLU QB 1 9 TYR H . . 5.600 3.671 2.877 4.121 . 0 0 "[ . 1]" 1 72 1 8 GLU QB 1 10 PHE H . . 6.000 4.406 3.756 5.108 . 0 0 "[ . 1]" 1 73 1 8 GLU QB 1 10 PHE HZ . . 6.000 3.788 2.160 5.464 . 0 0 "[ . 1]" 1 74 1 8 GLU QB 1 18 SER H . . 6.000 4.021 2.423 5.004 . 0 0 "[ . 1]" 1 75 1 8 GLU QB 1 20 TYR H . . 6.000 3.819 2.726 4.909 . 0 0 "[ . 1]" 1 76 1 8 GLU HG2 1 16 PRO HA . . 5.000 4.611 2.733 5.206 0.206 9 0 "[ . 1]" 1 77 1 8 GLU HG3 1 16 PRO HA . . 5.000 3.775 2.935 5.039 0.039 6 0 "[ . 1]" 1 78 1 8 GLU QG 1 16 PRO QG . . 7.000 4.632 3.902 5.653 . 0 0 "[ . 1]" 1 79 1 8 GLU QG 1 18 SER H . . 6.000 2.872 2.126 4.048 . 0 0 "[ . 1]" 1 80 1 8 GLU HG2 1 19 PHE HA . . 5.000 3.196 2.268 5.124 0.124 7 0 "[ . 1]" 1 81 1 8 GLU HG3 1 19 PHE HA . . 5.000 3.974 2.246 5.124 0.124 7 0 "[ . 1]" 1 82 1 8 GLU QG 1 20 TYR H . . 6.000 3.678 2.473 4.891 . 0 0 "[ . 1]" 1 83 1 8 GLU QG 1 20 TYR QB . . 7.000 3.363 2.115 4.543 . 0 0 "[ . 1]" 1 84 1 9 TYR H 1 10 PHE H . . 4.000 4.076 3.882 4.242 0.242 9 0 "[ . 1]" 1 85 1 9 TYR HA 1 10 PHE H . . 4.000 2.343 2.287 2.467 . 0 0 "[ . 1]" 1 86 1 9 TYR HA 1 11 VAL H . . 4.000 3.504 3.303 4.045 0.045 8 0 "[ . 1]" 1 87 1 9 TYR QB 1 10 PHE H . . 4.600 3.879 3.811 3.940 . 0 0 "[ . 1]" 1 88 1 9 TYR QB 1 16 PRO QB . . 7.000 3.951 3.814 4.095 . 0 0 "[ . 1]" 1 89 1 9 TYR QB 1 16 PRO QG . . 7.000 3.874 3.638 4.153 . 0 0 "[ . 1]" 1 90 1 9 TYR CG 1 14 GLY QA . . 8.200 6.569 5.652 7.067 . 0 0 "[ . 1]" 1 91 1 9 TYR CG 1 17 ILE HG13 . . 7.200 6.952 6.395 7.323 0.123 5 0 "[ . 1]" 1 92 1 9 TYR CZ 1 18 SER HA . . 7.200 5.142 4.799 5.446 . 0 0 "[ . 1]" 1 93 1 9 TYR CZ 1 19 PHE H . . 7.200 7.163 6.975 7.265 0.065 9 0 "[ . 1]" 1 94 1 9 TYR CZ 1 19 PHE QB . . 8.200 7.270 7.001 7.359 . 0 0 "[ . 1]" 1 95 1 10 PHE H 1 11 VAL HA . . 5.000 4.579 4.328 4.718 . 0 0 "[ . 1]" 1 96 1 10 PHE H 1 11 VAL QG . . 7.400 3.764 3.483 3.982 . 0 0 "[ . 1]" 1 97 1 10 PHE HA 1 11 VAL H . . 5.000 3.497 3.114 3.626 . 0 0 "[ . 1]" 1 98 1 10 PHE HB2 1 11 VAL H . . 5.000 3.750 3.350 4.411 . 0 0 "[ . 1]" 1 99 1 10 PHE HB3 1 11 VAL H . . 5.000 4.226 3.867 4.615 . 0 0 "[ . 1]" 1 100 1 10 PHE QB 1 16 PRO HG2 . . 6.000 5.237 4.684 5.519 . 0 0 "[ . 1]" 1 101 1 10 PHE QB 1 16 PRO HG3 . . 6.000 4.695 4.339 5.045 . 0 0 "[ . 1]" 1 102 1 10 PHE HZ 1 11 VAL QG . . 7.400 4.214 2.802 4.993 . 0 0 "[ . 1]" 1 103 1 10 PHE HZ 1 16 PRO HA . . 5.000 4.777 4.171 5.056 0.056 8 0 "[ . 1]" 1 104 1 10 PHE HZ 1 16 PRO QD . . 6.000 5.069 3.965 5.382 . 0 0 "[ . 1]" 1 105 1 11 VAL H 1 15 THR MG . . 6.000 4.775 4.503 4.993 . 0 0 "[ . 1]" 1 106 1 11 VAL H 1 16 PRO QG . . 6.000 2.004 1.796 2.194 . 0 0 "[ . 1]" 1 107 1 11 VAL HA 1 12 GLY H . . 3.000 2.582 2.341 3.046 0.046 4 0 "[ . 1]" 1 108 1 11 VAL HA 1 16 PRO QG . . 6.000 4.144 3.942 4.438 . 0 0 "[ . 1]" 1 109 1 11 VAL HB 1 12 GLY H . . 5.000 3.926 3.630 4.386 . 0 0 "[ . 1]" 1 110 1 11 VAL HB 1 16 PRO QB . . 5.000 4.205 3.875 4.472 . 0 0 "[ . 1]" 1 111 1 11 VAL HB 1 16 PRO HD2 . . 5.000 3.878 2.719 5.106 0.106 4 0 "[ . 1]" 1 112 1 11 VAL HB 1 16 PRO HD3 . . 5.000 3.041 1.951 4.138 . 0 0 "[ . 1]" 1 113 1 11 VAL QG 1 12 GLY H . . 7.400 2.043 1.723 3.379 . 0 0 "[ . 1]" 1 114 1 11 VAL QG 1 13 ILE H . . 7.400 2.436 1.816 4.341 . 0 0 "[ . 1]" 1 115 1 11 VAL QG 1 13 ILE HA . . 7.400 4.098 3.790 5.031 . 0 0 "[ . 1]" 1 116 1 11 VAL QG 1 13 ILE HB . . 7.400 3.875 3.268 4.750 . 0 0 "[ . 1]" 1 117 1 11 VAL QG 1 13 ILE HG12 . . 7.400 2.461 1.751 4.257 . 0 0 "[ . 1]" 1 118 1 11 VAL QG 1 13 ILE HG13 . . 7.400 3.122 1.959 4.155 . 0 0 "[ . 1]" 1 119 1 11 VAL QG 1 14 GLY H . . 7.400 4.171 3.034 4.603 . 0 0 "[ . 1]" 1 120 1 11 VAL QG 1 15 THR H . . 7.400 3.161 2.694 3.905 . 0 0 "[ . 1]" 1 121 1 12 GLY H 1 13 ILE MG . . 6.000 3.570 2.446 4.864 . 0 0 "[ . 1]" 1 122 1 12 GLY H 1 16 PRO QG . . 6.000 4.853 3.215 5.422 . 0 0 "[ . 1]" 1 123 1 12 GLY H 1 16 PRO QD . . 6.000 4.975 3.945 5.491 . 0 0 "[ . 1]" 1 124 1 12 GLY HA3 1 13 ILE H . . 4.000 2.910 2.200 3.639 . 0 0 "[ . 1]" 1 125 1 12 GLY HA2 1 13 ILE H . . 4.000 3.334 2.766 3.645 . 0 0 "[ . 1]" 1 126 1 13 ILE H 1 13 ILE HB . . 4.000 3.455 2.342 3.895 . 0 0 "[ . 1]" 1 127 1 13 ILE H 1 13 ILE HG12 . . 5.000 3.244 2.296 4.578 . 0 0 "[ . 1]" 1 128 1 13 ILE H 1 13 ILE HG13 . . 5.000 3.681 2.663 4.527 . 0 0 "[ . 1]" 1 129 1 13 ILE H 1 16 PRO QD . . 6.000 4.307 3.042 5.071 . 0 0 "[ . 1]" 1 130 1 13 ILE HA 1 14 GLY H . . 3.000 2.962 2.442 3.275 0.275 3 0 "[ . 1]" 1 131 1 13 ILE HG12 1 15 THR HA . . 5.000 4.911 4.626 5.180 0.180 2 0 "[ . 1]" 1 132 1 13 ILE HG12 1 15 THR HB . . 5.000 2.715 2.026 3.450 . 0 0 "[ . 1]" 1 133 1 13 ILE HG13 1 15 THR MG . . 6.000 4.164 3.864 4.800 . 0 0 "[ . 1]" 1 134 1 13 ILE HG12 1 16 PRO QD . . 6.000 3.593 2.536 4.909 . 0 0 "[ . 1]" 1 135 1 13 ILE MG 1 14 GLY H . . 6.000 3.702 3.503 4.100 . 0 0 "[ . 1]" 1 136 1 13 ILE MG 1 15 THR H . . 6.000 4.020 2.082 4.692 . 0 0 "[ . 1]" 1 137 1 14 GLY H 1 15 THR H . . 4.000 2.778 2.409 3.127 . 0 0 "[ . 1]" 1 138 1 14 GLY H 1 15 THR HB . . 4.000 4.215 4.017 4.450 0.450 5 0 "[ . 1]" 1 139 1 14 GLY H 1 16 PRO QD . . 6.000 3.951 2.955 4.235 . 0 0 "[ . 1]" 1 140 1 14 GLY H 1 17 ILE MD . . 6.000 4.583 3.655 5.006 . 0 0 "[ . 1]" 1 141 1 14 GLY HA3 1 15 THR H . . 4.000 3.591 3.505 3.635 . 0 0 "[ . 1]" 1 142 1 14 GLY HA2 1 15 THR H . . 4.000 2.954 2.791 3.164 . 0 0 "[ . 1]" 1 143 1 15 THR H 1 15 THR HB . . 4.000 2.049 1.947 2.184 . 0 0 "[ . 1]" 1 144 1 15 THR H 1 17 ILE MD . . 6.000 4.217 3.635 4.798 . 0 0 "[ . 1]" 1 145 1 15 THR HA 1 16 PRO HD2 . . 5.000 3.984 3.937 4.026 . 0 0 "[ . 1]" 1 146 1 15 THR HA 1 16 PRO HD3 . . 5.000 3.814 3.787 3.829 . 0 0 "[ . 1]" 1 147 1 15 THR MG 1 16 PRO QG . . 7.000 3.019 2.982 3.054 . 0 0 "[ . 1]" 1 148 1 15 THR MG 1 16 PRO QD . . 7.000 1.878 1.826 1.924 . 0 0 "[ . 1]" 1 149 1 16 PRO HA 1 17 ILE H . . 3.000 2.327 2.173 2.494 . 0 0 "[ . 1]" 1 150 1 16 PRO HA 1 17 ILE HB . . 5.000 4.949 4.816 5.037 0.037 8 0 "[ . 1]" 1 151 1 16 PRO HA 1 17 ILE MD . . 6.000 4.729 4.108 5.163 . 0 0 "[ . 1]" 1 152 1 16 PRO HA 1 18 SER QB . . 6.000 4.637 4.102 5.367 . 0 0 "[ . 1]" 1 153 1 16 PRO HB2 1 17 ILE H . . 5.000 4.271 4.043 4.430 . 0 0 "[ . 1]" 1 154 1 16 PRO HB3 1 17 ILE H . . 5.000 4.492 4.272 4.663 . 0 0 "[ . 1]" 1 155 1 16 PRO HB2 1 18 SER H . . 5.000 4.067 3.842 4.648 . 0 0 "[ . 1]" 1 156 1 16 PRO HB3 1 18 SER H . . 5.000 4.803 4.536 4.972 . 0 0 "[ . 1]" 1 157 1 16 PRO QG 1 17 ILE HG12 . . 6.000 5.130 4.674 5.364 . 0 0 "[ . 1]" 1 158 1 16 PRO QD 1 17 ILE HG13 . . 6.000 4.642 3.881 5.330 . 0 0 "[ . 1]" 1 159 1 17 ILE H 1 17 ILE HG12 . . 5.000 3.050 2.259 3.814 . 0 0 "[ . 1]" 1 160 1 17 ILE H 1 17 ILE HG13 . . 5.000 3.229 2.382 4.058 . 0 0 "[ . 1]" 1 161 1 17 ILE H 1 18 SER H . . 4.000 2.801 1.784 3.461 . 0 0 "[ . 1]" 1 162 1 17 ILE HA 1 18 SER H . . 4.000 2.838 2.605 3.392 . 0 0 "[ . 1]" 1 163 1 17 ILE HB 1 18 SER H . . 5.000 4.258 3.483 4.477 . 0 0 "[ . 1]" 1 164 1 17 ILE MG 1 18 SER H . . 6.000 4.134 3.967 4.314 . 0 0 "[ . 1]" 1 165 1 17 ILE MG 1 19 PHE CZ . . 8.200 6.054 5.344 6.684 . 0 0 "[ . 1]" 1 166 1 18 SER HA 1 19 PHE H . . 3.000 2.796 2.689 2.891 . 0 0 "[ . 1]" 1 167 1 18 SER HA 1 19 PHE CG . . 7.200 4.130 3.886 4.493 . 0 0 "[ . 1]" 1 168 1 18 SER HA 1 19 PHE CZ . . 7.200 4.576 3.925 5.474 . 0 0 "[ . 1]" 1 169 1 18 SER HB2 1 19 PHE H . . 5.000 3.006 2.190 3.715 . 0 0 "[ . 1]" 1 170 1 18 SER HB3 1 19 PHE H . . 5.000 2.070 1.903 2.677 . 0 0 "[ . 1]" 1 171 1 19 PHE CZ 1 19 PHE H . . 6.000 5.158 4.747 5.737 . 0 0 "[ . 1]" 1 172 1 19 PHE HA 1 20 TYR H . . 3.000 2.300 2.231 2.363 . 0 0 "[ . 1]" 1 173 1 19 PHE QB 1 20 TYR H . . 4.600 2.948 2.756 3.172 . 0 0 "[ . 1]" 1 174 1 20 TYR HA 1 21 GLY H . . 3.000 2.519 2.366 2.771 . 0 0 "[ . 1]" 1 175 1 20 TYR HA 1 21 GLY QA . . 5.600 3.975 3.907 4.076 . 0 0 "[ . 1]" 1 176 1 20 TYR QB 1 21 GLY H . . 4.600 2.984 2.416 3.488 . 0 0 "[ . 1]" 1 177 1 20 TYR CG 1 21 GLY H . . 7.200 2.989 2.346 3.642 . 0 0 "[ . 1]" 1 178 1 20 TYR CG 1 21 GLY QA . . 7.800 4.417 3.845 4.982 . 0 0 "[ . 1]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 6 _Distance_constraint_stats_list.Viol_count 26 _Distance_constraint_stats_list.Viol_total 0.548 _Distance_constraint_stats_list.Viol_max 0.010 _Distance_constraint_stats_list.Viol_rms 0.0016 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0009 _Distance_constraint_stats_list.Viol_average_violations_only 0.0021 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . 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 1 GLY 0.055 0.010 10 0 "[ . 1]" 1 8 GLU 0.055 0.010 10 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 1 GLY N 1 8 GLU CD . . 1.330 1.322 1.317 1.331 0.001 8 0 "[ . 1]" 2 2 1 1 GLY N 1 8 GLU OE1 . . 2.260 2.261 2.259 2.262 0.002 7 0 "[ . 1]" 2 3 1 1 GLY N 1 8 GLU CG . . 2.410 2.412 2.407 2.420 0.010 10 0 "[ . 1]" 2 4 1 1 GLY CA 1 8 GLU CD . . 2.420 2.417 2.409 2.423 0.003 4 0 "[ . 1]" 2 5 1 1 GLY CA 1 8 GLU CG . . 3.790 3.777 3.765 3.786 . 0 0 "[ . 1]" 2 6 1 1 GLY CA 1 8 GLU OE1 . . 2.780 2.781 2.779 2.782 0.002 9 0 "[ . 1]" 2 stop_ save_
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