NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
490544 | 2ks9 | 20115 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ks9 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 36 _Distance_constraint_stats_list.Viol_count 45 _Distance_constraint_stats_list.Viol_total 156.520 _Distance_constraint_stats_list.Viol_max 2.865 _Distance_constraint_stats_list.Viol_rms 0.5377 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1739 _Distance_constraint_stats_list.Viol_average_violations_only 0.6956 _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 2 1 ARG 22.299 2.865 3 5 [**+*-] 2 2 PRO 5.825 1.799 5 4 "[-** +]" 2 3 LYS 26.806 2.865 3 5 [-*+**] 2 4 PRO 2.194 0.240 3 0 "[ .]" 2 5 GLN 1.194 0.240 3 0 "[ .]" 2 6 GLN 0.000 0.000 . 0 "[ .]" 2 7 PHE 0.000 0.000 . 0 "[ .]" 2 8 PHE 0.694 0.382 1 0 "[ .]" 2 9 GLY 0.000 0.000 . 0 "[ .]" 2 10 LEU 0.514 0.117 5 0 "[ .]" 2 11 MET 0.000 0.000 . 0 "[ .]" 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 2 1 ARG HA 2 1 ARG QD 3.000 . 4.000 3.585 1.443 4.792 0.792 5 1 "[ +]" 1 2 2 1 ARG HA 2 1 ARG QG 3.000 . 3.500 2.555 2.075 3.393 . 0 0 "[ .]" 1 3 2 1 ARG HA 2 2 PRO QD 4.000 . 4.000 2.258 2.258 2.259 . 0 0 "[ .]" 1 4 2 1 ARG HA 2 3 LYS QD 4.000 . 6.000 7.854 7.132 8.300 2.300 3 5 [**+-*] 1 5 2 1 ARG QB 2 1 ARG QD 3.000 . 3.500 2.608 2.122 2.940 . 0 0 "[ .]" 1 6 2 1 ARG QD 2 2 PRO QD 4.000 . 6.000 4.915 2.993 5.656 . 0 0 "[ .]" 1 7 2 1 ARG QD 2 3 LYS HA 4.000 . 4.000 6.324 5.061 6.865 2.865 3 5 [*-+**] 1 8 2 2 PRO HA 2 3 LYS HA 4.000 . 5.000 4.397 4.396 4.398 . 0 0 "[ .]" 1 9 2 2 PRO QD 2 3 LYS QD 4.000 . 6.000 7.083 6.060 7.799 1.799 5 4 "[-** +]" 1 10 2 2 PRO QG 2 4 PRO HA 4.000 . 5.000 5.082 5.081 5.083 0.083 4 0 "[ .]" 1 11 2 3 LYS H 2 3 LYS HA 3.000 . 3.500 2.860 2.859 2.860 . 0 0 "[ .]" 1 12 2 3 LYS HA 2 3 LYS QD 4.000 . 4.000 3.983 3.537 4.218 0.218 3 0 "[ .]" 1 13 2 3 LYS HA 2 3 LYS QE 4.000 . 5.000 4.249 3.746 4.872 . 0 0 "[ .]" 1 14 2 3 LYS HA 2 3 LYS QG 4.000 . 4.000 2.377 2.275 2.523 . 0 0 "[ .]" 1 15 2 3 LYS HA 2 4 PRO QD 4.000 . 4.000 2.028 2.027 2.028 . 0 0 "[ .]" 1 16 2 4 PRO HA 2 4 PRO QG 3.000 . 3.500 3.618 3.617 3.618 0.118 5 0 "[ .]" 1 17 2 4 PRO HA 2 5 GLN H 4.000 . 5.000 2.283 2.281 2.284 . 0 0 "[ .]" 1 18 2 4 PRO QB 2 5 GLN HA 4.000 . 5.000 4.711 4.711 4.712 . 0 0 "[ .]" 1 19 2 4 PRO QG 2 5 GLN HA 4.000 . 5.000 5.239 5.238 5.240 0.240 3 0 "[ .]" 1 20 2 4 PRO QG 2 6 GLN QG 4.000 . 5.000 4.301 3.662 4.683 . 0 0 "[ .]" 1 21 2 5 GLN HA 2 5 GLN QG 4.000 . 4.000 2.542 1.996 3.173 . 0 0 "[ .]" 1 22 2 6 GLN HA 2 6 GLN QG 4.000 . 4.000 2.657 2.113 3.106 . 0 0 "[ .]" 1 23 2 6 GLN HA 2 7 PHE H 4.000 . 5.000 2.142 2.141 2.142 . 0 0 "[ .]" 1 24 2 6 GLN HA 2 8 PHE H 4.000 . 5.000 3.838 3.838 3.839 . 0 0 "[ .]" 1 25 2 6 GLN QB 2 6 GLN HE22 4.000 . 5.000 4.132 3.818 4.296 . 0 0 "[ .]" 1 26 2 7 PHE H 2 7 PHE HA 3.000 . 3.500 2.856 2.856 2.856 . 0 0 "[ .]" 1 27 2 7 PHE HA 2 9 GLY H 4.000 . 5.000 4.328 4.327 4.329 . 0 0 "[ .]" 1 28 2 7 PHE HA 2 10 LEU H 4.000 . 4.000 3.589 3.588 3.589 . 0 0 "[ .]" 1 29 2 8 PHE H 2 8 PHE HA 3.000 . 3.500 2.858 2.858 2.859 . 0 0 "[ .]" 1 30 2 8 PHE HA 2 8 PHE QD 4.000 . 4.000 2.168 1.418 2.540 0.382 1 0 "[ .]" 1 31 2 8 PHE HA 2 9 GLY H 4.000 . 6.000 3.554 3.553 3.556 . 0 0 "[ .]" 1 32 2 8 PHE HA 2 10 LEU H 4.000 . 4.000 4.062 4.062 4.063 0.063 2 0 "[ .]" 1 33 2 10 LEU HA 2 10 LEU QD 4.000 . 5.000 2.280 1.683 2.864 0.117 5 0 "[ .]" 1 34 2 10 LEU HA 2 10 LEU HG 4.000 . 4.000 2.655 1.958 3.582 . 0 0 "[ .]" 1 35 2 10 LEU HA 2 11 MET H 4.000 . 5.000 2.158 2.157 2.158 . 0 0 "[ .]" 1 36 2 11 MET H 2 11 MET HA 3.000 . 3.500 2.956 2.956 2.957 . 0 0 "[ .]" 1 stop_ save_
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