NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
438296 | 2k4a | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k4a 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 11 _Distance_constraint_stats_list.Viol_count 99 _Distance_constraint_stats_list.Viol_total 6245.068 _Distance_constraint_stats_list.Viol_max 7.032 _Distance_constraint_stats_list.Viol_rms 2.1571 _Distance_constraint_stats_list.Viol_average_all_restraints 1.4193 _Distance_constraint_stats_list.Viol_average_violations_only 3.1541 _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 47 LEU 27.949 1.879 3 20 [**+******-**********] 1 48 PRO 0.000 0.000 . 0 "[ . 1 . 2]" 1 49 ASP 125.734 7.032 14 20 [*-***********+******] 1 84 THR 82.460 4.593 12 20 [**-********+********] 1 105 LYS 75.341 4.679 17 20 [*******-********+***] 1 109 ASN 0.566 0.113 12 0 "[ . 1 . 2]" 1 110 THR 0.203 0.081 19 0 "[ . 1 . 2]" 2 21 ASP 27.949 1.879 3 20 [**+******-**********] 2 23 THR 82.460 4.593 12 20 [**-********+********] 2 28 ARG 0.000 0.000 . 0 "[ . 1 . 2]" 2 29 ASP 0.203 0.081 19 0 "[ . 1 . 2]" 2 31 SER 0.566 0.113 12 0 "[ . 1 . 2]" 2 34 HIS 125.734 7.032 14 20 [*-***********+******] 2 107 ASN 0.144 0.078 8 0 "[ . 1 . 2]" 2 111 LYS 75.197 4.679 17 20 [*******-********+***] 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 47 LEU QD 2 21 ASP HA 5.000 . 6.000 7.397 7.051 7.879 1.879 3 20 [**+******-**********] 1 2 1 47 LEU QD 2 23 THR HB 5.000 . 6.000 4.185 3.790 4.609 . 0 0 "[ . 1 . 2]" 1 3 1 48 PRO HD2 2 21 ASP QB 5.000 . 6.000 4.639 4.078 5.560 . 0 0 "[ . 1 . 2]" 1 4 1 48 PRO HD2 2 23 THR HA 5.000 . 6.000 5.513 5.194 5.889 . 0 0 "[ . 1 . 2]" 1 5 1 49 ASP HA 2 34 HIS QB 4.000 3.000 5.000 11.287 10.807 12.032 7.032 14 20 [*-***********+******] 1 6 1 84 THR HA 2 23 THR HB 4.000 . 5.000 9.123 8.592 9.593 4.593 12 20 [**-********+********] 1 7 1 105 LYS QD 2 107 ASN HA 4.000 . 5.000 4.582 3.763 5.078 0.078 8 0 "[ . 1 . 2]" 1 8 1 105 LYS QD 2 111 LYS QB 4.000 . 5.000 8.760 8.100 9.679 4.679 17 20 [*******-********+***] 1 9 1 109 ASN QB 2 31 SER QB 4.000 . 5.000 4.957 4.544 5.113 0.113 12 0 "[ . 1 . 2]" 1 10 1 110 THR HB 2 28 ARG QG 4.000 . 5.000 3.333 2.704 4.783 . 0 0 "[ . 1 . 2]" 1 11 1 110 THR HB 2 29 ASP QB 4.000 . 5.000 4.791 3.477 5.081 0.081 19 0 "[ . 1 . 2]" 1 stop_ save_
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