NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
385133 | 1kvg | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kvg 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 60 _Distance_constraint_stats_list.Viol_count 21 _Distance_constraint_stats_list.Viol_total 4.680 _Distance_constraint_stats_list.Viol_max 0.028 _Distance_constraint_stats_list.Viol_rms 0.0018 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0002 _Distance_constraint_stats_list.Viol_average_violations_only 0.0111 _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 CYS 0.046 0.013 6 0 "[ . 1 . 2]" 1 3 HIS 0.005 0.004 6 0 "[ . 1 . 2]" 1 4 PHE 0.010 0.010 12 0 "[ . 1 . 2]" 1 5 GLY 0.167 0.028 18 0 "[ . 1 . 2]" 1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]" 1 7 LEU 0.006 0.006 11 0 "[ . 1 . 2]" 1 8 GLY 0.172 0.028 18 0 "[ . 1 . 2]" 1 9 TRP 0.015 0.010 12 0 "[ . 1 . 2]" 1 10 VAL 0.046 0.013 6 0 "[ . 1 . 2]" 1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 12 LYS 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 2 CYS HA 1 3 HIS H 3.000 . 3.000 2.255 2.118 2.694 . 0 0 "[ . 1 . 2]" 1 2 1 2 CYS HA 1 11 CYS HA 3.000 . 3.000 2.153 2.019 2.692 . 0 0 "[ . 1 . 2]" 1 3 1 2 CYS HB3 1 3 HIS H 4.400 . 4.400 2.880 2.139 3.891 . 0 0 "[ . 1 . 2]" 1 4 1 2 CYS HB3 1 10 VAL H 5.500 . 5.500 4.584 3.082 5.513 0.013 6 0 "[ . 1 . 2]" 1 5 1 2 CYS HB3 1 11 CYS HA 5.500 . 5.500 3.506 2.313 4.383 . 0 0 "[ . 1 . 2]" 1 6 1 3 HIS H 1 3 HIS HD2 5.500 . 5.500 4.340 3.894 5.138 . 0 0 "[ . 1 . 2]" 1 7 1 3 HIS H 1 9 TRP HE3 5.500 . 5.500 4.547 2.937 5.436 . 0 0 "[ . 1 . 2]" 1 8 1 3 HIS H 1 9 TRP HZ3 5.500 . 5.500 4.961 3.949 5.504 0.004 6 0 "[ . 1 . 2]" 1 9 1 3 HIS H 1 10 VAL H 5.500 . 5.500 3.378 3.143 3.842 . 0 0 "[ . 1 . 2]" 1 10 1 3 HIS H 1 10 VAL HB 5.500 . 5.500 3.986 3.593 4.336 . 0 0 "[ . 1 . 2]" 1 11 1 3 HIS H 1 10 VAL MG1 5.500 . 6.500 4.487 4.203 4.707 . 0 0 "[ . 1 . 2]" 1 12 1 3 HIS H 1 10 VAL MG2 5.500 . 6.500 5.087 4.857 5.355 . 0 0 "[ . 1 . 2]" 1 13 1 3 HIS QB 1 4 PHE H . . 4.400 2.578 2.251 2.965 . 0 0 "[ . 1 . 2]" 1 14 1 3 HIS HD2 1 4 PHE H 5.500 . 5.500 3.937 3.690 4.356 . 0 0 "[ . 1 . 2]" 1 15 1 3 HIS HD2 1 5 GLY HA2 5.500 . 5.500 3.514 2.738 4.303 . 0 0 "[ . 1 . 2]" 1 16 1 3 HIS HD2 1 5 GLY HA3 5.500 . 5.500 3.268 2.849 4.401 . 0 0 "[ . 1 . 2]" 1 17 1 3 HIS HD2 1 10 VAL MG1 5.500 . 6.500 4.397 3.890 5.325 . 0 0 "[ . 1 . 2]" 1 18 1 3 HIS HD2 1 10 VAL MG2 5.500 . 6.500 4.457 3.811 5.348 . 0 0 "[ . 1 . 2]" 1 19 1 3 HIS HE1 1 10 VAL HB 5.500 . 5.500 3.987 2.975 4.399 . 0 0 "[ . 1 . 2]" 1 20 1 3 HIS HE1 1 10 VAL MG1 5.500 . 6.500 2.945 2.400 3.444 . 0 0 "[ . 1 . 2]" 1 21 1 3 HIS HE1 1 10 VAL MG2 5.500 . 6.500 5.163 4.229 5.473 . 0 0 "[ . 1 . 2]" 1 22 1 4 PHE H 1 9 TRP HE3 5.500 . 5.500 3.856 3.543 4.428 . 0 0 "[ . 1 . 2]" 1 23 1 4 PHE H 1 9 TRP HZ3 5.500 . 5.500 3.035 2.731 3.924 . 0 0 "[ . 1 . 2]" 1 24 1 4 PHE HA 1 5 GLY H 3.500 . 3.500 2.219 2.149 2.285 . 0 0 "[ . 1 . 2]" 1 25 1 4 PHE HA 1 9 TRP HA 3.000 . 3.000 2.547 2.292 3.010 0.010 12 0 "[ . 1 . 2]" 1 26 1 4 PHE HA 1 9 TRP HE3 4.400 . 4.400 2.959 2.649 4.220 . 0 0 "[ . 1 . 2]" 1 27 1 4 PHE HA 1 9 TRP HZ3 5.500 . 5.500 4.112 3.800 5.265 . 0 0 "[ . 1 . 2]" 1 28 1 4 PHE HA 1 10 VAL H 5.500 . 5.500 3.113 2.740 3.681 . 0 0 "[ . 1 . 2]" 1 29 1 4 PHE QD 1 8 GLY HA2 . . 5.500 4.006 3.164 4.334 . 0 0 "[ . 1 . 2]" 1 30 1 4 PHE QD 1 9 TRP HA . . 5.500 3.540 3.247 3.930 . 0 0 "[ . 1 . 2]" 1 31 1 5 GLY H 1 8 GLY H 4.400 . 4.400 4.374 4.196 4.428 0.028 18 0 "[ . 1 . 2]" 1 32 1 5 GLY H 1 9 TRP HA 5.500 . 5.500 3.401 3.250 3.605 . 0 0 "[ . 1 . 2]" 1 33 1 5 GLY H 1 10 VAL MG1 5.500 . 6.500 4.918 4.539 5.444 . 0 0 "[ . 1 . 2]" 1 34 1 5 GLY H 1 10 VAL MG2 5.500 . 6.500 2.756 2.492 3.193 . 0 0 "[ . 1 . 2]" 1 35 1 5 GLY HA2 1 6 PRO HD2 5.500 . 5.500 3.285 2.970 3.482 . 0 0 "[ . 1 . 2]" 1 36 1 5 GLY HA2 1 6 PRO HD3 5.500 . 5.500 2.576 2.400 2.842 . 0 0 "[ . 1 . 2]" 1 37 1 5 GLY HA3 1 6 PRO HD2 5.500 . 5.500 2.398 2.199 2.539 . 0 0 "[ . 1 . 2]" 1 38 1 5 GLY HA3 1 6 PRO HD3 4.400 . 4.400 2.754 2.514 3.126 . 0 0 "[ . 1 . 2]" 1 39 1 5 GLY HA3 1 7 LEU H 5.500 . 5.500 3.774 3.560 3.953 . 0 0 "[ . 1 . 2]" 1 40 1 5 GLY HA3 1 10 VAL QG 5.500 . 8.300 2.430 2.290 2.872 . 0 0 "[ . 1 . 2]" 1 41 1 6 PRO HA 1 8 GLY H 5.500 . 5.500 4.102 3.949 4.219 . 0 0 "[ . 1 . 2]" 1 42 1 6 PRO HB2 1 7 LEU H 4.400 . 4.400 2.880 2.455 3.477 . 0 0 "[ . 1 . 2]" 1 43 1 6 PRO HD2 1 7 LEU H 5.500 . 5.500 2.906 2.808 3.027 . 0 0 "[ . 1 . 2]" 1 44 1 6 PRO HD3 1 7 LEU H 5.500 . 5.500 4.131 3.938 4.308 . 0 0 "[ . 1 . 2]" 1 45 1 7 LEU H 1 7 LEU MD1 5.500 . 6.500 3.813 3.789 3.988 . 0 0 "[ . 1 . 2]" 1 46 1 7 LEU H 1 7 LEU MD2 5.500 . 6.500 3.346 2.469 3.548 . 0 0 "[ . 1 . 2]" 1 47 1 7 LEU H 1 7 LEU HG 5.500 . 5.500 2.791 2.515 4.220 . 0 0 "[ . 1 . 2]" 1 48 1 7 LEU H 1 8 GLY H 3.500 . 3.500 3.394 3.200 3.506 0.006 11 0 "[ . 1 . 2]" 1 49 1 8 GLY H 1 8 GLY HA2 3.000 . 3.000 2.276 2.268 2.284 . 0 0 "[ . 1 . 2]" 1 50 1 8 GLY HA3 1 9 TRP H 3.000 . 3.000 2.205 2.188 2.239 . 0 0 "[ . 1 . 2]" 1 51 1 9 TRP H 1 9 TRP HD1 5.500 . 5.500 4.519 3.014 5.033 . 0 0 "[ . 1 . 2]" 1 52 1 9 TRP HA 1 10 VAL H 3.500 . 3.500 2.181 2.116 2.314 . 0 0 "[ . 1 . 2]" 1 53 1 9 TRP HE3 1 10 VAL H 5.500 . 5.500 4.000 3.584 4.299 . 0 0 "[ . 1 . 2]" 1 54 1 10 VAL H 1 10 VAL HB 3.500 . 3.500 2.447 2.398 2.607 . 0 0 "[ . 1 . 2]" 1 55 1 10 VAL HA 1 11 CYS H 3.000 . 3.000 2.182 2.136 2.222 . 0 0 "[ . 1 . 2]" 1 56 1 10 VAL QG 1 12 LYS H 5.500 . 8.300 4.213 2.794 5.234 . 0 0 "[ . 1 . 2]" 1 57 1 10 VAL MG1 1 11 CYS H 5.500 . 6.500 2.883 2.463 3.325 . 0 0 "[ . 1 . 2]" 1 58 1 10 VAL MG2 1 11 CYS H 5.500 . 6.500 4.083 3.916 4.235 . 0 0 "[ . 1 . 2]" 1 59 1 11 CYS HA 1 12 LYS H 3.000 . 3.000 2.221 2.094 2.358 . 0 0 "[ . 1 . 2]" 1 60 1 12 LYS H 1 12 LYS QD . . 5.500 3.984 1.877 4.725 . 0 0 "[ . 1 . 2]" 1 stop_ save_
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