NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
382134 | 1jdk | 5136 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jdk 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 38 _Distance_constraint_stats_list.Viol_count 497 _Distance_constraint_stats_list.Viol_total 4232.562 _Distance_constraint_stats_list.Viol_max 1.151 _Distance_constraint_stats_list.Viol_rms 0.3017 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1782 _Distance_constraint_stats_list.Viol_average_violations_only 0.3406 _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 ILE 64.416 1.151 12 25 [***********+**********-**] 1 3 TRP 40.549 1.151 12 24 "[****- *****+*************]" 1 4 GLY 13.664 0.582 5 4 "[ + 1 *. 2 *-]" 1 5 GLU 35.741 0.830 7 16 "[* * .*+* *****.* 2****-]" 1 6 SER 16.457 0.830 7 13 "[* .*+* *****.* 2* - *]" 1 7 GLY 16.873 0.610 17 15 "[ ***** **1*** * +* 2- *.]" 1 8 LYS 13.107 0.610 17 15 "[ ***** **1*** * +* 2- *.]" 1 9 LEU 0.792 0.146 21 0 "[ . 1 . 2 .]" 1 10 ILE 39.065 1.139 8 22 "[*-*****+*** **** *******]" 1 12 THR 14.347 1.091 14 12 "[****. * 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 2 ILE H 1 2 ILE HA . 2.800 3.800 2.999 2.966 3.061 . 0 0 "[ . 1 . 2 .]" 1 2 1 2 ILE H 1 2 ILE HB . 2.800 3.800 3.296 2.724 3.532 0.076 6 0 "[ . 1 . 2 .]" 1 3 1 2 ILE H 1 2 ILE MD . 4.800 5.500 4.551 3.928 4.648 0.872 1 1 "[+ . 1 . 2 .]" 1 4 1 2 ILE H 1 2 ILE QG . 4.800 5.500 4.491 3.911 4.593 0.889 21 3 "[ .* 1 . 2+ - .]" 1 5 1 2 ILE H 1 2 ILE MG . 3.800 5.500 2.900 2.663 4.110 1.137 24 24 "[-******************* **+*]" 1 6 1 2 ILE H 1 3 TRP H . 3.800 5.500 3.870 3.716 4.685 0.084 12 0 "[ . 1 . 2 .]" 1 7 1 2 ILE HA 1 3 TRP H . 2.200 3.200 2.189 2.146 2.288 0.054 23 0 "[ . 1 . 2 .]" 1 8 1 2 ILE HB 1 3 TRP H . 3.800 4.800 4.564 4.292 4.625 . 0 0 "[ . 1 . 2 .]" 1 9 1 2 ILE MD 1 3 TRP H . 4.800 5.500 3.742 3.649 4.454 1.151 12 23 "[-**** *****+********** **]" 1 10 1 3 TRP H 1 3 TRP HA . 2.800 3.800 3.032 2.972 3.086 . 0 0 "[ . 1 . 2 .]" 1 11 1 3 TRP H 1 3 TRP QB . 3.140 4.140 2.837 2.456 3.437 0.684 23 5 "[* *. 1 .* - 2 + .]" 1 12 1 3 TRP H 1 3 TRP HD1 . 4.800 5.500 5.283 4.772 5.576 0.076 6 0 "[ . 1 . 2 .]" 1 13 1 3 TRP H 1 4 GLY H . 3.800 5.500 3.894 3.668 4.473 0.132 24 0 "[ . 1 . 2 .]" 1 14 1 3 TRP HA 1 4 GLY H . 2.200 3.200 2.156 2.078 2.299 0.122 7 0 "[ . 1 . 2 .]" 1 15 1 3 TRP QB 1 4 GLY H . 3.160 4.260 3.796 2.578 4.004 0.582 5 1 "[ + 1 . 2 .]" 1 16 1 3 TRP HD1 1 4 GLY H . 4.800 5.500 5.064 4.715 5.557 0.085 6 0 "[ . 1 . 2 .]" 1 17 1 3 TRP HE3 1 4 GLY H . 4.800 5.500 5.214 4.730 5.738 0.238 7 0 "[ . 1 . 2 .]" 1 18 1 4 GLY QA 1 5 GLU H . 2.670 3.670 2.311 2.156 2.564 0.514 14 3 "[ . 1 +. 2 *-]" 1 19 1 5 GLU H 1 5 GLU HA . 2.800 3.800 3.039 2.935 3.092 . 0 0 "[ . 1 . 2 .]" 1 20 1 5 GLU H 1 5 GLU QB . 2.980 3.980 2.788 2.574 3.026 0.406 7 0 "[ . 1 . 2 .]" 1 21 1 5 GLU H 1 5 GLU QG . 4.800 5.500 4.439 4.249 4.597 0.551 3 4 "[ + . * . 2 * -]" 1 22 1 5 GLU HA 1 6 SER H . 2.200 3.300 2.296 2.138 3.534 0.234 11 0 "[ . 1 . 2 .]" 1 23 1 5 GLU QB 1 6 SER H . 3.480 4.480 3.878 2.790 4.069 0.690 11 1 "[ . 1+ . 2 .]" 1 24 1 5 GLU QG 1 6 SER H . 4.500 5.500 4.064 3.670 4.693 0.830 7 12 "[* .*+* * ***.* 2* - *]" 1 25 1 6 SER H 1 6 SER HA . 2.800 3.800 2.999 2.789 3.106 0.011 19 0 "[ . 1 . 2 .]" 1 26 1 6 SER H 1 7 GLY H . 3.800 5.500 4.155 3.677 4.617 0.123 19 0 "[ . 1 . 2 .]" 1 27 1 6 SER HA 1 7 GLY H . 2.800 3.800 2.881 2.497 3.537 0.303 17 0 "[ . 1 . 2 .]" 1 28 1 7 GLY H 1 7 GLY QA . 2.300 3.300 2.455 2.248 2.613 0.052 22 0 "[ . 1 . 2 .]" 1 29 1 7 GLY H 1 8 LYS H . 2.800 3.800 3.501 2.788 3.864 0.064 7 0 "[ . 1 . 2 .]" 1 30 1 7 GLY QA 1 8 LYS H . 2.800 3.800 2.285 2.190 2.444 0.610 17 15 "[ ***** **1*** * +* 2- *.]" 1 31 1 9 LEU HG 1 10 ILE H . 2.800 3.800 3.382 2.689 3.946 0.146 21 0 "[ . 1 . 2 .]" 1 32 1 10 ILE H 1 10 ILE HA . 2.800 3.800 3.032 2.943 3.099 . 0 0 "[ . 1 . 2 .]" 1 33 1 10 ILE H 1 10 ILE HB . 2.800 3.800 3.287 2.677 3.928 0.128 9 0 "[ . 1 . 2 .]" 1 34 1 10 ILE H 1 10 ILE MD . 3.800 5.500 4.285 2.875 4.705 0.925 4 3 "[ * +. 1 - 2 .]" 1 35 1 10 ILE H 1 10 ILE MG . 3.800 5.500 2.999 2.661 4.027 1.139 8 21 "[*-* ***+*** **** *******]" 1 36 1 10 ILE MD 1 12 THR H . 4.800 5.500 4.235 3.709 4.594 1.091 14 12 "[****. * 1 +* -** **.]" 1 37 1 12 THR H 1 12 THR HA . 2.800 3.800 3.018 2.910 3.083 . 0 0 "[ . 1 . 2 .]" 1 38 1 12 THR H 1 12 THR HB . 2.800 3.800 3.162 2.706 3.827 0.094 24 0 "[ . 1 . 2 .]" 1 stop_ save_
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