NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
633392 | 5z5r | 36158 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5z5r 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 124 _Distance_constraint_stats_list.Viol_count 411 _Distance_constraint_stats_list.Viol_total 1644.935 _Distance_constraint_stats_list.Viol_max 1.243 _Distance_constraint_stats_list.Viol_rms 0.1255 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0332 _Distance_constraint_stats_list.Viol_average_violations_only 0.2001 _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 2 LYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 3 LYS 0.211 0.039 4 0 "[ . 1 . 2]" 1 4 SER 0.016 0.016 10 0 "[ . 1 . 2]" 1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 6 VAL 3.408 0.155 15 0 "[ . 1 . 2]" 1 7 ILE 6.186 0.507 11 2 "[ .- 1+ . 2]" 1 8 PRO 5.184 0.507 11 2 "[ .- 1+ . 2]" 1 10 VAL 6.416 0.305 17 0 "[ . 1 . 2]" 1 11 DAL 34.094 0.909 20 16 "[****-*********. * +]" 1 12 HIS 2.344 0.399 18 0 "[ . 1 . 2]" 1 13 ASP 0.337 0.305 9 0 "[ . 1 . 2]" 1 14 CYS 1.031 0.124 15 0 "[ . 1 . 2]" 1 15 HIS 2.395 0.418 10 0 "[ . 1 . 2]" 1 16 MET 0.073 0.073 2 0 "[ . 1 . 2]" 1 17 ASN 0.117 0.073 2 0 "[ . 1 . 2]" 1 18 DAL 23.079 1.243 14 19 "[* ******-****+******]" 1 19 PHE 19.212 1.243 14 19 "[* ******-****+******]" 1 20 GLN 0.156 0.068 3 0 "[ . 1 . 2]" 1 21 PHE 10.003 0.300 10 0 "[ . 1 . 2]" 1 22 VAL 1.594 0.201 18 0 "[ . 1 . 2]" 1 23 PHE 2.634 0.201 18 0 "[ . 1 . 2]" 1 25 CYS 13.674 0.909 20 10 "[ * - ******. * +]" 1 26 CYS 7.348 0.518 7 2 "[ -. + 1 . 2]" 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 11 DAL HB1 1 25 CYS SG . . 2.400 1.983 1.752 2.266 . 0 0 "[ . 1 . 2]" 1 2 1 18 DAL HB1 1 26 CYS SG . . 2.400 2.345 2.193 2.537 0.137 2 0 "[ . 1 . 2]" 1 3 1 16 MET HA 1 16 MET HG3 . . 4.080 2.860 2.048 3.796 . 0 0 "[ . 1 . 2]" 1 4 1 16 MET HA 1 16 MET HG2 . . 4.080 2.842 2.050 3.973 . 0 0 "[ . 1 . 2]" 1 5 1 7 ILE HA 1 8 PRO HD2 . . 3.650 1.966 1.913 2.105 . 0 0 "[ . 1 . 2]" 1 6 1 11 DAL HB1 1 25 CYS HA . . 3.820 3.292 1.922 3.945 0.125 14 0 "[ . 1 . 2]" 1 7 1 18 DAL HB1 1 26 CYS HA . . 4.110 3.649 2.580 4.286 0.176 16 0 "[ . 1 . 2]" 1 8 1 20 GLN HA 1 20 GLN QG . . 2.400 2.108 1.999 2.364 . 0 0 "[ . 1 . 2]" 1 9 1 4 SER HA 1 4 SER QB . . 2.400 2.249 2.158 2.416 0.016 10 0 "[ . 1 . 2]" 1 10 1 7 ILE HA 1 21 PHE HZ . . 5.500 4.119 3.376 4.721 . 0 0 "[ . 1 . 2]" 1 11 1 19 PHE HA 1 19 PHE QD . . 3.870 3.299 2.750 3.727 . 0 0 "[ . 1 . 2]" 1 12 1 23 PHE HA 1 23 PHE QD . . 4.470 2.513 2.046 3.669 . 0 0 "[ . 1 . 2]" 1 13 1 6 VAL MG2 1 21 PHE QD . . 4.620 3.205 2.567 3.700 . 0 0 "[ . 1 . 2]" 1 14 1 6 VAL HB 1 21 PHE HZ . . 3.100 3.186 3.107 3.253 0.153 13 0 "[ . 1 . 2]" 1 15 1 6 VAL HB 1 21 PHE QE . . 4.940 2.667 1.973 3.210 . 0 0 "[ . 1 . 2]" 1 16 1 10 VAL MG2 1 21 PHE QE . . 4.180 3.414 2.087 4.362 0.182 12 0 "[ . 1 . 2]" 1 17 1 15 HIS HA 1 15 HIS HD2 . . 4.400 3.972 2.515 4.818 0.418 10 0 "[ . 1 . 2]" 1 18 1 20 GLN HA 1 21 PHE QD . . 5.070 3.221 2.767 4.495 . 0 0 "[ . 1 . 2]" 1 19 1 18 DAL HB1 1 21 PHE HZ . . 4.830 3.673 2.334 4.400 . 0 0 "[ . 1 . 2]" 1 20 1 18 DAL HB1 1 21 PHE QD . . 5.500 4.459 3.070 5.355 . 0 0 "[ . 1 . 2]" 1 21 1 8 PRO HA 1 21 PHE QE . . 4.410 3.905 2.249 4.500 0.090 1 0 "[ . 1 . 2]" 1 22 1 22 VAL HA 1 23 PHE H . . 3.370 3.382 2.234 3.571 0.201 18 0 "[ . 1 . 2]" 1 23 1 11 DAL H 1 11 DAL HB1 . . 3.440 3.778 2.185 4.129 0.689 9 16 "[********+*****. * -]" 1 24 1 12 HIS QB 1 13 ASP H . . 4.180 3.058 2.168 3.784 . 0 0 "[ . 1 . 2]" 1 25 1 10 VAL MG1 1 11 DAL H . . 5.110 3.380 1.958 4.199 . 0 0 "[ . 1 . 2]" 1 26 1 10 VAL MG2 1 11 DAL H . . 5.110 3.273 1.903 4.212 . 0 0 "[ . 1 . 2]" 1 27 1 26 CYS H 1 26 CYS HB2 . . 3.740 2.896 2.319 3.377 . 0 0 "[ . 1 . 2]" 1 28 1 11 DAL HB1 1 26 CYS H . . 4.550 4.586 3.593 5.068 0.518 7 2 "[ -. + 1 . 2]" 1 29 1 11 DAL HA 1 26 CYS H . . 4.440 2.980 2.453 3.564 . 0 0 "[ . 1 . 2]" 1 30 1 12 HIS H 1 13 ASP H . . 4.110 2.416 1.885 4.415 0.305 9 0 "[ . 1 . 2]" 1 31 1 13 ASP H 1 14 CYS H . . 4.760 2.634 1.885 4.044 . 0 0 "[ . 1 . 2]" 1 32 1 22 VAL H 1 25 CYS H . . 4.360 3.952 3.164 4.450 0.090 18 0 "[ . 1 . 2]" 1 33 1 11 DAL HA 1 11 DAL HB1 . . 2.400 2.616 2.382 2.734 0.334 10 0 "[ . 1 . 2]" 1 34 1 7 ILE HA 1 8 PRO HD3 . . 3.650 2.367 2.259 2.470 . 0 0 "[ . 1 . 2]" 1 35 1 21 PHE QD 1 26 CYS H . . 5.180 4.699 3.662 5.361 0.181 3 0 "[ . 1 . 2]" 1 36 1 21 PHE H 1 21 PHE QD . . 4.850 2.520 1.948 3.478 . 0 0 "[ . 1 . 2]" 1 37 1 15 HIS H 1 16 MET H . . 5.030 2.684 1.940 3.458 . 0 0 "[ . 1 . 2]" 1 38 1 2 LYS H 1 2 LYS QG . . 4.830 3.412 2.165 4.269 . 0 0 "[ . 1 . 2]" 1 39 1 2 LYS H 1 2 LYS QB . . 3.690 2.636 2.037 3.372 . 0 0 "[ . 1 . 2]" 1 40 1 12 HIS H 1 25 CYS HB3 . . 5.010 3.568 3.157 3.909 . 0 0 "[ . 1 . 2]" 1 41 1 12 HIS H 1 25 CYS HB2 . . 5.010 4.931 4.529 5.186 0.176 15 0 "[ . 1 . 2]" 1 42 1 11 DAL HA 1 12 HIS H . . 3.560 2.283 2.135 2.495 . 0 0 "[ . 1 . 2]" 1 43 1 20 GLN HA 1 21 PHE H . . 3.410 2.250 2.139 2.485 . 0 0 "[ . 1 . 2]" 1 44 1 14 CYS HA 1 15 HIS H . . 3.420 2.264 2.140 2.650 . 0 0 "[ . 1 . 2]" 1 45 1 3 LYS H 1 3 LYS HA . . 2.760 2.671 2.274 2.799 0.039 4 0 "[ . 1 . 2]" 1 46 1 3 LYS H 1 3 LYS QB . . 3.090 2.488 2.041 3.037 . 0 0 "[ . 1 . 2]" 1 47 1 3 LYS H 1 3 LYS QG . . 3.980 3.342 2.353 3.997 0.017 5 0 "[ . 1 . 2]" 1 48 1 20 GLN QG 1 21 PHE H . . 4.630 2.915 2.084 3.440 . 0 0 "[ . 1 . 2]" 1 49 1 11 DAL HB1 1 25 CYS H . . 3.860 4.356 3.882 4.769 0.909 20 10 "[ * - ******. * +]" 1 50 1 6 VAL HB 1 7 ILE H . . 4.280 1.987 1.747 2.384 . 0 0 "[ . 1 . 2]" 1 51 1 7 ILE H 1 7 ILE QG . . 3.900 3.023 2.134 3.524 . 0 0 "[ . 1 . 2]" 1 52 1 6 VAL MG1 1 7 ILE H . . 4.520 2.392 1.903 3.009 . 0 0 "[ . 1 . 2]" 1 53 1 6 VAL MG2 1 7 ILE H . . 4.520 3.608 3.461 3.779 . 0 0 "[ . 1 . 2]" 1 54 1 6 VAL HA 1 7 ILE H . . 3.450 3.333 2.693 3.561 0.111 3 0 "[ . 1 . 2]" 1 55 1 10 VAL H 1 10 VAL HB . . 3.690 3.290 2.588 3.862 0.172 14 0 "[ . 1 . 2]" 1 56 1 10 VAL H 1 10 VAL MG1 . . 4.500 2.925 1.897 3.876 . 0 0 "[ . 1 . 2]" 1 57 1 10 VAL H 1 10 VAL MG2 . . 4.500 2.678 1.891 3.892 . 0 0 "[ . 1 . 2]" 1 58 1 18 DAL H 1 18 DAL HB1 . . 3.520 3.615 2.853 3.989 0.469 13 0 "[ . 1 . 2]" 1 59 1 17 ASN HB2 1 18 DAL H . . 4.610 3.109 2.023 4.642 0.032 13 0 "[ . 1 . 2]" 1 60 1 20 GLN H 1 20 GLN QG . . 4.810 4.130 3.873 4.274 . 0 0 "[ . 1 . 2]" 1 61 1 12 HIS HA 1 12 HIS HD2 . . 4.360 3.796 2.539 4.759 0.399 18 0 "[ . 1 . 2]" 1 62 1 6 VAL MG1 1 21 PHE QD . . 4.620 4.019 2.320 4.775 0.155 15 0 "[ . 1 . 2]" 1 63 1 6 VAL MG2 1 21 PHE QE . . 4.350 3.416 2.998 3.866 . 0 0 "[ . 1 . 2]" 1 64 1 6 VAL MG1 1 21 PHE QE . . 4.350 3.417 1.960 4.034 . 0 0 "[ . 1 . 2]" 1 65 1 10 VAL MG1 1 21 PHE QE . . 4.180 3.716 1.895 4.405 0.225 16 0 "[ . 1 . 2]" 1 66 1 21 PHE HB2 1 25 CYS H . . 5.500 5.548 4.864 5.800 0.300 10 0 "[ . 1 . 2]" 1 67 1 19 PHE H 1 20 GLN H . . 4.160 2.161 1.838 2.607 . 0 0 "[ . 1 . 2]" 1 68 1 25 CYS H 1 26 CYS H . . 4.640 4.515 4.316 4.616 . 0 0 "[ . 1 . 2]" 1 69 1 18 DAL H 1 19 PHE H . . 4.300 2.916 2.489 3.887 . 0 0 "[ . 1 . 2]" 1 70 1 17 ASN H 1 18 DAL H . . 5.500 3.273 1.929 4.618 . 0 0 "[ . 1 . 2]" 1 71 1 10 VAL HA 1 11 DAL H . . 3.280 3.357 2.211 3.512 0.232 16 0 "[ . 1 . 2]" 1 72 1 17 ASN HB3 1 18 DAL H . . 4.610 2.610 1.942 4.336 . 0 0 "[ . 1 . 2]" 1 73 1 18 DAL HB1 1 19 PHE QD . . 4.120 5.081 4.533 5.363 1.243 14 19 "[* ******-****+******]" 1 74 1 11 DAL H 1 14 CYS QB . . 4.260 4.043 2.511 4.384 0.124 15 0 "[ . 1 . 2]" 1 75 1 10 VAL HB 1 11 DAL H . . 4.120 3.634 1.822 4.245 0.125 10 0 "[ . 1 . 2]" 1 76 1 6 VAL H 1 6 VAL MG1 . . 4.160 3.815 3.758 3.948 . 0 0 "[ . 1 . 2]" 1 77 1 6 VAL H 1 6 VAL MG2 . . 4.160 2.285 1.892 3.122 . 0 0 "[ . 1 . 2]" 1 78 1 6 VAL H 1 6 VAL HB . . 3.130 2.736 2.447 3.152 0.022 8 0 "[ . 1 . 2]" 1 79 1 4 SER QB 1 6 VAL H . . 3.890 3.481 2.255 3.890 0.000 10 0 "[ . 1 . 2]" 1 80 1 26 CYS H 1 26 CYS HB3 . . 3.740 2.820 2.357 3.493 . 0 0 "[ . 1 . 2]" 1 81 1 5 GLY H 1 6 VAL H . . 5.120 2.550 2.107 3.182 . 0 0 "[ . 1 . 2]" 1 82 1 21 PHE QD 1 26 CYS HA . . 4.690 3.738 3.084 4.938 0.248 17 0 "[ . 1 . 2]" 1 83 1 19 PHE HB2 1 20 GLN H . . 5.500 3.395 2.268 4.522 . 0 0 "[ . 1 . 2]" 1 84 1 19 PHE HB3 1 20 GLN H . . 5.500 3.795 2.966 4.591 . 0 0 "[ . 1 . 2]" 1 85 1 8 PRO HA 1 21 PHE HZ . . 5.500 3.420 2.725 4.372 . 0 0 "[ . 1 . 2]" 1 86 1 18 DAL HB1 1 21 PHE QE . . 4.040 3.106 1.972 4.120 0.080 16 0 "[ . 1 . 2]" 1 87 1 18 DAL HB1 1 20 GLN H . . 4.650 4.071 2.594 4.718 0.068 3 0 "[ . 1 . 2]" 1 88 1 10 VAL H 1 26 CYS HB2 . . 5.500 3.767 3.219 5.805 0.305 17 0 "[ . 1 . 2]" 1 89 1 10 VAL H 1 26 CYS HB3 . . 5.500 3.973 2.762 5.168 . 0 0 "[ . 1 . 2]" 1 90 1 18 DAL HB1 1 19 PHE H . . 5.500 3.328 2.431 3.630 . 0 0 "[ . 1 . 2]" 1 91 1 21 PHE HB3 1 25 CYS H . . 5.500 3.931 3.157 4.396 . 0 0 "[ . 1 . 2]" 1 92 1 14 CYS H 1 14 CYS QB . . 3.320 2.667 2.146 3.219 . 0 0 "[ . 1 . 2]" 1 93 1 6 VAL H 1 6 VAL QG . . 3.510 2.258 1.886 3.005 . 0 0 "[ . 1 . 2]" 1 94 1 6 VAL QG 1 7 ILE H . . 3.960 2.345 1.897 2.845 . 0 0 "[ . 1 . 2]" 1 95 1 6 VAL QG 1 21 PHE QD . . 4.030 3.038 2.228 3.576 . 0 0 "[ . 1 . 2]" 1 96 1 6 VAL QG 1 21 PHE QE . . 3.430 3.008 1.942 3.451 0.021 16 0 "[ . 1 . 2]" 1 97 1 7 ILE H 1 8 PRO QB . . 5.340 5.582 5.403 5.847 0.507 11 2 "[ .- 1+ . 2]" 1 98 1 7 ILE HA 1 8 PRO QB . . 4.790 4.570 4.534 4.609 . 0 0 "[ . 1 . 2]" 1 99 1 7 ILE HA 1 8 PRO QD . . 3.150 1.871 1.850 1.936 . 0 0 "[ . 1 . 2]" 1 100 1 7 ILE HB 1 8 PRO QD . . 5.350 4.108 3.580 4.269 . 0 0 "[ . 1 . 2]" 1 101 1 7 ILE MG 1 8 PRO QD . . 3.160 2.405 1.900 2.807 . 0 0 "[ . 1 . 2]" 1 102 1 8 PRO QB 1 21 PHE QE . . 5.340 4.702 3.470 5.385 0.045 14 0 "[ . 1 . 2]" 1 103 1 8 PRO QB 1 21 PHE HZ . . 5.110 4.238 2.607 4.827 . 0 0 "[ . 1 . 2]" 1 104 1 8 PRO QD 1 21 PHE QE . . 5.350 4.501 3.345 4.964 . 0 0 "[ . 1 . 2]" 1 105 1 8 PRO QD 1 21 PHE HZ . . 5.020 3.712 2.043 4.175 . 0 0 "[ . 1 . 2]" 1 106 1 10 VAL H 1 10 VAL QG . . 3.710 2.181 1.881 2.971 . 0 0 "[ . 1 . 2]" 1 107 1 10 VAL QG 1 11 DAL H . . 3.900 2.618 1.895 3.722 . 0 0 "[ . 1 . 2]" 1 108 1 10 VAL QG 1 21 PHE QE . . 3.560 2.767 1.892 3.633 0.073 16 0 "[ . 1 . 2]" 1 109 1 11 DAL H 1 25 CYS QB . . 5.310 3.486 3.110 4.305 . 0 0 "[ . 1 . 2]" 1 110 1 11 DAL HB1 1 25 CYS QB . . 5.250 2.739 2.093 3.301 . 0 0 "[ . 1 . 2]" 1 111 1 11 DAL HA 1 25 CYS QB . . 2.410 1.985 1.883 2.276 . 0 0 "[ . 1 . 2]" 1 112 1 12 HIS H 1 25 CYS QB . . 4.190 3.488 3.101 3.782 . 0 0 "[ . 1 . 2]" 1 113 1 16 MET H 1 17 ASN QB . . 5.340 4.236 3.344 5.413 0.073 2 0 "[ . 1 . 2]" 1 114 1 17 ASN QB 1 18 DAL H . . 3.980 2.405 1.911 3.983 0.003 13 0 "[ . 1 . 2]" 1 115 1 18 DAL HB1 1 26 CYS QB . . 5.340 3.072 1.986 4.154 . 0 0 "[ . 1 . 2]" 1 116 1 21 PHE H 1 21 PHE QB . . 2.420 2.476 2.211 2.606 0.186 18 0 "[ . 1 . 2]" 1 117 1 21 PHE QD 1 26 CYS QB . . 5.340 4.136 2.766 4.861 . 0 0 "[ . 1 . 2]" 1 118 1 21 PHE QE 1 26 CYS QB . . 3.510 3.153 2.272 3.618 0.108 16 0 "[ . 1 . 2]" 1 119 1 22 VAL HA 1 22 VAL QG . . 2.850 2.169 2.039 2.332 . 0 0 "[ . 1 . 2]" 1 120 1 22 VAL QG 1 23 PHE H . . 5.030 2.866 1.947 3.723 . 0 0 "[ . 1 . 2]" 1 121 1 23 PHE HA 1 23 PHE QB . . 2.320 2.360 2.169 2.467 0.147 3 0 "[ . 1 . 2]" 1 122 1 25 CYS H 1 25 CYS QB . . 3.490 2.591 2.316 2.958 . 0 0 "[ . 1 . 2]" 1 123 1 25 CYS QB 1 26 CYS H . . 3.200 2.273 1.922 3.199 . 0 0 "[ . 1 . 2]" 1 124 1 26 CYS H 1 26 CYS QB . . 3.280 2.503 2.262 2.986 . 0 0 "[ . 1 . 2]" 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 2 _Distance_constraint_stats_list.Viol_count 18 _Distance_constraint_stats_list.Viol_total 76.232 _Distance_constraint_stats_list.Viol_max 0.455 _Distance_constraint_stats_list.Viol_rms 0.1392 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0953 _Distance_constraint_stats_list.Viol_average_violations_only 0.2118 _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 11 DAL 3.726 0.455 19 0 "[ . 1 . 2]" 1 18 DAL 0.086 0.060 17 0 "[ . 1 . 2]" 1 25 CYS 3.726 0.455 19 0 "[ . 1 . 2]" 1 26 CYS 0.086 0.060 17 0 "[ . 1 . 2]" 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 11 DAL CB 1 25 CYS SG . . 2.000 2.175 1.913 2.455 0.455 19 0 "[ . 1 . 2]" 2 2 1 18 DAL CB 1 26 CYS SG . . 2.000 1.904 1.825 2.060 0.060 17 0 "[ . 1 . 2]" 2 stop_ save_
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