NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
370711 | 1bzb | 4261 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bzb 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 16 _Distance_constraint_stats_list.Viol_count 7 _Distance_constraint_stats_list.Viol_total 28.250 _Distance_constraint_stats_list.Viol_max 0.706 _Distance_constraint_stats_list.Viol_rms 0.0937 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0177 _Distance_constraint_stats_list.Viol_average_violations_only 0.4036 _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 1 CYS 0.586 0.235 5 0 "[ . 1]" 1 4 LEU 0.000 0.000 . 0 "[ . 1]" 1 5 SER 2.239 0.706 5 3 "[ + * -]" 1 6 THR 0.000 0.000 . 0 "[ . 1]" 1 7 CYS 0.586 0.235 5 0 "[ . 1]" 1 8 VAL 2.239 0.706 5 3 "[ + * -]" 1 9 LEU 0.000 0.000 . 0 "[ . 1]" 1 11 LYS 0.000 0.000 . 0 "[ . 1]" 1 12 LEU 0.000 0.000 . 0 "[ . 1]" 1 14 GLN 0.000 0.000 . 0 "[ . 1]" 1 15 GLU 0.000 0.000 . 0 "[ . 1]" 1 17 HIS 0.000 0.000 . 0 "[ . 1]" 1 18 LYS 0.000 0.000 . 0 "[ . 1]" 1 19 LEU 0.000 0.000 . 0 "[ . 1]" 1 20 GLN 0.000 0.000 . 0 "[ . 1]" 1 22 TYR 0.000 0.000 . 0 "[ . 1]" 1 23 PRO 0.000 0.000 . 0 "[ . 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 4 LEU HA 1 7 CYS QB . . 4.800 2.966 2.346 4.579 . 0 0 "[ . 1]" 1 2 1 14 GLN HA 1 17 HIS QB . . 3.800 2.650 2.483 2.855 . 0 0 "[ . 1]" 1 3 1 1 CYS HA 1 7 CYS QB . . 3.800 2.899 2.212 4.035 0.235 5 0 "[ . 1]" 1 4 1 19 LEU HA 1 22 TYR QB . . 6.000 3.992 2.494 5.275 . 0 0 "[ . 1]" 1 5 1 22 TYR QD 1 23 PRO HD2 . . 6.000 4.556 3.357 5.419 . 0 0 "[ . 1]" 1 6 1 22 TYR QB 1 23 PRO HD2 . . 6.000 3.717 2.792 4.392 . 0 0 "[ . 1]" 1 7 1 8 VAL HA 1 11 LYS QB . . 3.800 2.672 2.408 2.917 . 0 0 "[ . 1]" 1 8 1 5 SER HA 1 8 VAL HB . . 3.800 3.476 2.512 4.506 0.706 5 3 "[ + * -]" 1 9 1 11 LYS HA 1 14 GLN QG . . 6.000 4.477 2.941 5.209 . 0 0 "[ . 1]" 1 10 1 11 LYS HA 1 14 GLN QB . . 3.800 2.825 2.505 3.260 . 0 0 "[ . 1]" 1 11 1 15 GLU HA 1 18 LYS QB . . 4.800 2.711 2.516 2.971 . 0 0 "[ . 1]" 1 12 1 12 LEU HA 1 15 GLU QB . . 3.800 2.551 2.370 2.861 . 0 0 "[ . 1]" 1 13 1 6 THR HA 1 9 LEU QB . . 3.900 2.847 2.321 3.608 . 0 0 "[ . 1]" 1 14 1 19 LEU HA 1 19 LEU HG . . 3.800 3.617 2.921 3.702 . 0 0 "[ . 1]" 1 15 1 18 LYS HA 1 18 LYS QG . . 3.800 2.619 2.243 3.108 . 0 0 "[ . 1]" 1 16 1 17 HIS HA 1 20 GLN QB . . 3.800 2.747 2.352 3.096 . 0 0 "[ . 1]" 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 10 _Distance_constraint_stats_list.Viol_count 3 _Distance_constraint_stats_list.Viol_total 2.170 _Distance_constraint_stats_list.Viol_max 0.142 _Distance_constraint_stats_list.Viol_rms 0.0154 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0022 _Distance_constraint_stats_list.Viol_average_violations_only 0.0723 _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 5 SER 0.000 0.000 . 0 "[ . 1]" 1 6 THR 0.000 0.000 . 0 "[ . 1]" 1 7 CYS 0.000 0.000 . 0 "[ . 1]" 1 8 VAL 0.142 0.142 9 0 "[ . 1]" 1 9 LEU 0.057 0.057 9 0 "[ . 1]" 1 10 GLY 0.018 0.018 8 0 "[ . 1]" 1 11 LYS 0.000 0.000 . 0 "[ . 1]" 1 12 LEU 0.142 0.142 9 0 "[ . 1]" 1 13 SER 0.057 0.057 9 0 "[ . 1]" 1 14 GLN 0.018 0.018 8 0 "[ . 1]" 1 15 GLU 0.000 0.000 . 0 "[ . 1]" 1 16 LEU 0.000 0.000 . 0 "[ . 1]" 1 18 LYS 0.000 0.000 . 0 "[ . 1]" 1 19 LEU 0.000 0.000 . 0 "[ . 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 15 GLU O 1 19 LEU N . 2.800 3.300 3.112 3.000 3.231 . 0 0 "[ . 1]" 2 2 1 14 GLN O 1 18 LYS N . 2.800 3.300 2.919 2.871 3.094 . 0 0 "[ . 1]" 2 3 1 12 LEU O 1 16 LEU N . 2.800 3.300 2.993 2.949 3.040 . 0 0 "[ . 1]" 2 4 1 11 LYS O 1 15 GLU N . 2.800 3.300 2.987 2.889 3.161 . 0 0 "[ . 1]" 2 5 1 10 GLY O 1 14 GLN N . 2.800 3.300 2.996 2.919 3.318 0.018 8 0 "[ . 1]" 2 6 1 9 LEU O 1 13 SER N . 2.800 3.300 3.030 2.910 3.357 0.057 9 0 "[ . 1]" 2 7 1 8 VAL O 1 12 LEU N . 2.800 3.300 3.056 2.956 3.442 0.142 9 0 "[ . 1]" 2 8 1 7 CYS O 1 11 LYS N . 2.800 3.300 2.928 2.890 2.948 . 0 0 "[ . 1]" 2 9 1 6 THR O 1 10 GLY N . 2.800 3.300 2.982 2.889 3.291 . 0 0 "[ . 1]" 2 10 1 5 SER O 1 9 LEU N . 2.800 3.300 3.069 2.954 3.297 . 0 0 "[ . 1]" 2 stop_ save_
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