NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
558877 | 2m2s | 18931 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m2s 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 87 _Distance_constraint_stats_list.Viol_count 86 _Distance_constraint_stats_list.Viol_total 332.255 _Distance_constraint_stats_list.Viol_max 1.300 _Distance_constraint_stats_list.Viol_rms 0.0805 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0095 _Distance_constraint_stats_list.Viol_average_violations_only 0.1932 _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 VAL 0.165 0.041 7 0 "[ . 1 . 2]" 1 3 CYS 8.736 1.300 13 8 "[ ** * 1 +*- * *]" 1 4 ARG 0.000 0.000 . 0 "[ . 1 . 2]" 1 5 ABA 8.268 1.300 13 8 "[ ** * 1 +*- * *]" 1 6 VAL 1.279 0.148 16 0 "[ . 1 . 2]" 1 7 ABA 3.909 1.162 14 2 "[ . 1 -+. 2]" 1 8 ARG 0.172 0.030 5 0 "[ . 1 . 2]" 1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2]" 1 10 GLY 2.050 1.162 14 2 "[ . 1 -+. 2]" 1 11 VAL 0.097 0.026 15 0 "[ . 1 . 2]" 1 12 ABA 0.000 0.000 . 0 "[ . 1 . 2]" 1 13 ARG 0.021 0.010 8 0 "[ . 1 . 2]" 1 14 ABA 3.607 0.923 12 2 "[ . 1 + . - 2]" 1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 16 CYS 3.942 0.923 12 2 "[ . 1 + . - 2]" 1 17 ARG 0.168 0.041 7 0 "[ . 1 . 2]" 1 18 ARG 0.000 0.000 . 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 3 CYS H 1 3 CYS QB 2.660 . 3.520 2.439 2.241 2.537 . 0 0 "[ . 1 . 2]" 1 2 1 2 VAL H 1 2 VAL HB 2.830 . 3.860 2.890 2.481 3.819 . 0 0 "[ . 1 . 2]" 1 3 1 18 ARG H 1 18 ARG HA 2.255 . 2.710 2.249 2.224 2.272 . 0 0 "[ . 1 . 2]" 1 4 1 18 ARG H 1 18 ARG HB2 2.970 . 4.140 3.130 2.975 3.280 . 0 0 "[ . 1 . 2]" 1 5 1 16 CYS H 1 16 CYS HB2 2.830 . 3.860 2.537 2.340 2.731 . 0 0 "[ . 1 . 2]" 1 6 1 16 CYS H 1 16 CYS HB3 2.970 . 4.140 3.689 3.570 3.815 . 0 0 "[ . 1 . 2]" 1 7 1 11 VAL H 1 11 VAL HB 2.875 . 3.950 2.742 2.454 3.800 . 0 0 "[ . 1 . 2]" 1 8 1 9 ARG H 1 9 ARG HA 2.240 . 2.680 2.232 2.205 2.267 . 0 0 "[ . 1 . 2]" 1 9 1 9 ARG H 1 9 ARG HB3 2.985 . 4.170 3.617 3.514 3.707 . 0 0 "[ . 1 . 2]" 1 10 1 9 ARG H 1 9 ARG HB2 2.830 . 3.860 3.073 2.886 3.239 . 0 0 "[ . 1 . 2]" 1 11 1 8 ARG H 1 8 ARG HB3 2.780 . 3.760 3.213 2.525 3.790 0.030 5 0 "[ . 1 . 2]" 1 12 1 8 ARG H 1 8 ARG HB2 2.780 . 3.760 2.883 2.400 3.787 0.027 20 0 "[ . 1 . 2]" 1 13 1 7 ABA H 1 7 ABA HB3 2.595 . 3.390 2.791 2.519 3.520 0.130 3 0 "[ . 1 . 2]" 1 14 1 7 ABA H 1 7 ABA HB2 2.595 . 3.390 2.917 2.263 3.543 0.153 14 0 "[ . 1 . 2]" 1 15 1 13 ARG H 1 13 ARG HB3 2.485 . 3.170 2.597 2.380 2.863 . 0 0 "[ . 1 . 2]" 1 16 1 13 ARG H 1 13 ARG HB2 2.485 . 3.170 2.896 2.392 3.177 0.007 16 0 "[ . 1 . 2]" 1 17 1 14 ABA H 1 14 ABA HB3 2.410 . 3.020 2.509 2.423 2.576 . 0 0 "[ . 1 . 2]" 1 18 1 14 ABA H 1 14 ABA HB2 2.410 . 3.020 2.777 2.583 2.889 . 0 0 "[ . 1 . 2]" 1 19 1 15 VAL H 1 15 VAL HB 2.875 . 3.950 3.124 2.508 3.836 . 0 0 "[ . 1 . 2]" 1 20 1 6 VAL H 1 6 VAL HB 2.845 . 3.890 3.244 2.606 3.856 . 0 0 "[ . 1 . 2]" 1 21 1 5 ABA H 1 5 ABA HB3 2.380 . 2.960 2.492 2.419 2.552 . 0 0 "[ . 1 . 2]" 1 22 1 5 ABA H 1 5 ABA HB2 2.380 . 2.960 2.755 2.631 2.911 . 0 0 "[ . 1 . 2]" 1 23 1 2 VAL HA 1 3 CYS H 2.285 . 2.770 2.133 2.051 2.245 . 0 0 "[ . 1 . 2]" 1 24 1 3 CYS HA 1 4 ARG H 2.270 . 2.740 2.065 1.992 2.125 . 0 0 "[ . 1 . 2]" 1 25 1 3 CYS HA 1 17 ARG H 2.735 . 3.670 3.446 3.239 3.641 . 0 0 "[ . 1 . 2]" 1 26 1 3 CYS HA 1 16 CYS HA 2.225 . 2.650 2.000 1.912 2.132 0.088 7 0 "[ . 1 . 2]" 1 27 1 3 CYS QB 1 4 ARG H 2.815 . 3.830 3.294 2.914 3.548 . 0 0 "[ . 1 . 2]" 1 28 1 4 ARG H 1 16 CYS HA 2.690 . 3.580 3.350 3.024 3.558 . 0 0 "[ . 1 . 2]" 1 29 1 4 ARG HA 1 5 ABA H 2.100 . 2.400 2.128 2.055 2.198 . 0 0 "[ . 1 . 2]" 1 30 1 5 ABA HA 1 6 VAL H 2.350 . 2.900 2.129 2.077 2.193 . 0 0 "[ . 1 . 2]" 1 31 1 6 VAL H 1 13 ARG H 2.660 . 3.520 3.306 3.121 3.530 0.010 8 0 "[ . 1 . 2]" 1 32 1 6 VAL HA 1 7 ABA H 2.225 . 2.650 2.137 1.940 2.351 . 0 0 "[ . 1 . 2]" 1 33 1 6 VAL HB 1 7 ABA H 2.720 . 3.640 3.516 2.615 3.788 0.148 16 0 "[ . 1 . 2]" 1 34 1 7 ABA HA 1 13 ARG H 2.920 . 4.040 3.180 2.658 3.644 . 0 0 "[ . 1 . 2]" 1 35 1 7 ABA HA 1 8 ARG H 2.395 . 2.990 2.108 2.052 2.166 . 0 0 "[ . 1 . 2]" 1 36 1 8 ARG H 1 11 VAL H 2.660 . 3.520 3.329 2.911 3.546 0.026 15 0 "[ . 1 . 2]" 1 37 1 8 ARG HA 1 9 ARG H 2.225 . 2.650 2.193 2.068 2.368 . 0 0 "[ . 1 . 2]" 1 38 1 9 ARG H 1 10 GLY H 2.675 . 3.550 2.793 2.350 3.299 . 0 0 "[ . 1 . 2]" 1 39 1 8 ARG H 1 12 ABA HA 2.860 . 3.920 3.578 3.114 3.911 . 0 0 "[ . 1 . 2]" 1 40 1 9 ARG HA 1 10 GLY H 2.395 . 2.990 2.616 2.285 2.896 . 0 0 "[ . 1 . 2]" 1 41 1 10 GLY H 1 11 VAL H 2.610 . 3.420 2.814 2.552 3.070 . 0 0 "[ . 1 . 2]" 1 42 1 11 VAL HA 1 12 ABA H 2.180 . 2.560 2.149 2.091 2.269 . 0 0 "[ . 1 . 2]" 1 43 1 12 ABA HA 1 13 ARG H 2.100 . 2.400 2.117 2.038 2.212 . 0 0 "[ . 1 . 2]" 1 44 1 13 ARG HA 1 14 ABA H 2.100 . 2.400 2.187 2.094 2.321 . 0 0 "[ . 1 . 2]" 1 45 1 14 ABA HA 1 15 VAL H 2.380 . 2.960 2.098 2.030 2.150 . 0 0 "[ . 1 . 2]" 1 46 1 4 ARG H 1 15 VAL H 2.765 . 3.730 3.142 2.930 3.371 . 0 0 "[ . 1 . 2]" 1 47 1 15 VAL HA 1 16 CYS H 2.350 . 2.900 2.145 2.059 2.266 . 0 0 "[ . 1 . 2]" 1 48 1 16 CYS HA 1 17 ARG H 2.255 . 2.710 2.080 1.996 2.161 . 0 0 "[ . 1 . 2]" 1 49 1 16 CYS HB3 1 17 ARG H 2.750 . 3.700 3.497 3.016 3.704 0.004 12 0 "[ . 1 . 2]" 1 50 1 2 VAL H 1 17 ARG H 2.470 . 3.140 3.112 2.984 3.181 0.041 7 0 "[ . 1 . 2]" 1 51 1 17 ARG HA 1 18 ARG H 2.240 . 2.680 2.142 2.015 2.255 . 0 0 "[ . 1 . 2]" 1 52 1 18 ARG H 1 18 ARG QD 4.090 . 6.380 4.882 3.956 5.565 . 0 0 "[ . 1 . 2]" 1 53 1 18 ARG H 1 18 ARG QG 3.950 . 6.100 4.305 4.031 4.596 . 0 0 "[ . 1 . 2]" 1 54 1 17 ARG H 1 17 ARG QD 4.090 . 6.380 4.521 3.776 5.207 . 0 0 "[ . 1 . 2]" 1 55 1 17 ARG H 1 17 ARG HG3 3.650 . 5.500 3.914 3.103 4.770 . 0 0 "[ . 1 . 2]" 1 56 1 17 ARG H 1 17 ARG HG2 3.650 . 5.500 3.613 2.209 5.017 . 0 0 "[ . 1 . 2]" 1 57 1 4 ARG H 1 4 ARG QD 4.090 . 6.380 4.330 3.517 4.883 . 0 0 "[ . 1 . 2]" 1 58 1 4 ARG H 1 4 ARG QG 3.500 . 5.200 3.361 2.340 4.116 . 0 0 "[ . 1 . 2]" 1 59 1 9 ARG H 1 9 ARG QD 4.090 . 6.380 4.674 3.714 5.449 . 0 0 "[ . 1 . 2]" 1 60 1 9 ARG H 1 9 ARG QG 3.920 . 6.040 4.299 4.035 4.558 . 0 0 "[ . 1 . 2]" 1 61 1 8 ARG H 1 8 ARG QD 4.090 . 6.380 4.349 3.626 5.179 . 0 0 "[ . 1 . 2]" 1 62 1 8 ARG H 1 8 ARG HG3 3.650 . 5.500 3.931 2.457 4.766 . 0 0 "[ . 1 . 2]" 1 63 1 8 ARG H 1 8 ARG HG2 3.650 . 5.500 3.855 2.266 5.006 . 0 0 "[ . 1 . 2]" 1 64 1 13 ARG H 1 13 ARG QD 4.090 . 6.380 4.606 4.247 4.950 . 0 0 "[ . 1 . 2]" 1 65 1 13 ARG H 1 13 ARG QG 3.500 . 5.200 4.064 3.957 4.195 . 0 0 "[ . 1 . 2]" 1 66 1 18 ARG HA 1 18 ARG QD 4.090 . 6.380 3.456 2.046 4.269 . 0 0 "[ . 1 . 2]" 1 67 1 9 ARG HA 1 9 ARG QD 4.090 . 6.380 3.238 1.974 4.263 . 0 0 "[ . 1 . 2]" 1 68 1 12 ABA H 1 12 ABA HG1 4.130 . 6.460 3.995 2.489 4.663 . 0 0 "[ . 1 . 2]" 1 69 1 7 ABA H 1 7 ABA HG1 4.160 . 6.520 4.331 2.017 5.037 . 0 0 "[ . 1 . 2]" 1 70 1 14 ABA H 1 14 ABA HG1 3.260 . 4.720 4.558 4.356 4.778 0.058 17 0 "[ . 1 . 2]" 1 71 1 5 ABA H 1 5 ABA HG1 3.275 . 4.750 4.555 4.386 4.718 . 0 0 "[ . 1 . 2]" 1 72 1 2 VAL QG 1 3 CYS H 4.360 . 6.920 2.882 2.314 3.527 . 0 0 "[ . 1 . 2]" 1 73 1 5 ABA HG1 1 6 VAL H 4.160 . 6.520 4.248 3.551 5.312 . 0 0 "[ . 1 . 2]" 1 74 1 14 ABA HG1 1 16 CYS HB3 4.160 . 6.520 6.283 5.112 7.443 0.923 12 2 "[ . 1 + . - 2]" 1 75 1 3 CYS QB 1 5 ABA HG1 4.160 . 6.520 6.850 6.081 7.820 1.300 13 8 "[ ** * 1 +*- * *]" 1 76 1 6 VAL QG 1 7 ABA H 4.420 . 7.040 2.863 2.113 3.628 . 0 0 "[ . 1 . 2]" 1 77 1 7 ABA HG1 1 8 ARG H 4.020 . 6.240 4.483 3.485 5.645 . 0 0 "[ . 1 . 2]" 1 78 1 7 ABA HG1 1 10 GLY H 3.475 . 5.150 4.050 2.132 6.312 1.162 14 2 "[ . 1 -+. 2]" 1 79 1 11 VAL QG 1 12 ABA H 4.435 . 7.070 2.956 2.271 3.443 . 0 0 "[ . 1 . 2]" 1 80 1 13 ARG H 1 15 VAL QG 4.700 . 7.600 5.082 4.377 5.889 . 0 0 "[ . 1 . 2]" 1 81 1 14 ABA HG1 1 15 VAL H 4.160 . 6.520 4.110 3.225 5.205 . 0 0 "[ . 1 . 2]" 1 82 1 15 VAL QG 1 16 CYS H 4.465 . 7.130 3.113 2.526 3.617 . 0 0 "[ . 1 . 2]" 1 83 1 4 ARG H 1 4 ARG QB 2.420 . 3.040 2.470 2.320 2.671 . 0 0 "[ . 1 . 2]" 1 84 1 5 ABA H 1 5 ABA HB2 2.135 . 2.470 2.316 2.253 2.398 . 0 0 "[ . 1 . 2]" 1 85 1 8 ARG H 1 8 ARG QB 2.530 . 3.260 2.568 2.283 3.001 . 0 0 "[ . 1 . 2]" 1 86 1 8 ARG QB 1 8 ARG QG 1.965 . 2.130 2.053 1.979 2.092 . 0 0 "[ . 1 . 2]" 1 87 1 14 ABA H 1 14 ABA HB2 2.145 . 2.490 2.333 2.222 2.403 . 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 12 _Distance_constraint_stats_list.Viol_count 51 _Distance_constraint_stats_list.Viol_total 17.373 _Distance_constraint_stats_list.Viol_max 0.060 _Distance_constraint_stats_list.Viol_rms 0.0095 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0036 _Distance_constraint_stats_list.Viol_average_violations_only 0.0170 _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 2 VAL 0.380 0.060 11 0 "[ . 1 . 2]" 1 4 ARG 0.139 0.028 9 0 "[ . 1 . 2]" 1 6 VAL 0.350 0.060 5 0 "[ . 1 . 2]" 1 13 ARG 0.350 0.060 5 0 "[ . 1 . 2]" 1 15 VAL 0.139 0.028 9 0 "[ . 1 . 2]" 1 17 ARG 0.380 0.060 11 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 2 VAL H 1 17 ARG O 1.900 . 2.000 2.005 1.924 2.060 0.060 11 0 "[ . 1 . 2]" 2 2 1 2 VAL N 1 17 ARG O 2.400 . 3.000 2.929 2.832 3.008 0.008 11 0 "[ . 1 . 2]" 2 3 1 2 VAL O 1 17 ARG H 1.900 . 2.000 1.901 1.771 2.012 0.029 7 0 "[ . 1 . 2]" 2 4 1 2 VAL O 1 17 ARG N 2.400 . 3.000 2.852 2.746 2.976 . 0 0 "[ . 1 . 2]" 2 5 1 4 ARG H 1 15 VAL O 1.900 . 2.000 1.823 1.772 1.936 0.028 9 0 "[ . 1 . 2]" 2 6 1 4 ARG N 1 15 VAL O 2.400 . 3.000 2.778 2.714 2.873 . 0 0 "[ . 1 . 2]" 2 7 1 4 ARG O 1 15 VAL H 1.900 . 2.000 1.896 1.784 2.018 0.018 17 0 "[ . 1 . 2]" 2 8 1 4 ARG O 1 15 VAL N 2.400 . 3.000 2.843 2.761 2.966 . 0 0 "[ . 1 . 2]" 2 9 1 6 VAL H 1 13 ARG O 1.900 . 2.000 1.921 1.788 2.035 0.035 14 0 "[ . 1 . 2]" 2 10 1 6 VAL N 1 13 ARG O 2.400 . 3.000 2.855 2.726 2.974 . 0 0 "[ . 1 . 2]" 2 11 1 6 VAL O 1 13 ARG H 1.900 . 2.000 1.835 1.740 2.016 0.060 5 0 "[ . 1 . 2]" 2 12 1 6 VAL O 1 13 ARG N 2.400 . 3.000 2.785 2.693 2.924 . 0 0 "[ . 1 . 2]" 2 stop_ save_
Contact the webmaster for help, if required. Monday, May 20, 2024 7:48:19 PM GMT (wattos1)