NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
624192 | 6bf5 | 30366 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bf5 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 82 _Distance_constraint_stats_list.Viol_total 432.311 _Distance_constraint_stats_list.Viol_max 0.794 _Distance_constraint_stats_list.Viol_rms 0.1602 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0675 _Distance_constraint_stats_list.Viol_average_violations_only 0.2636 _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 GLN 0.109 0.109 18 0 "[ . 1 . 2]" 1 2 ASP 4.359 0.410 3 0 "[ . 1 . 2]" 1 3 PRO 2.780 0.522 2 1 "[ + . 1 . 2]" 1 4 DPR 2.416 0.670 9 1 "[ . +1 . 2]" 1 5 LYS 14.476 0.794 9 13 "[ ***.***+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 1 GLN HA 1 2 ASP H 4.500 2.900 6.100 3.277 2.932 3.577 . 0 0 "[ . 1 . 2]" 1 2 1 1 GLN QB 1 2 ASP H 4.500 2.900 6.100 3.482 2.791 3.880 0.109 18 0 "[ . 1 . 2]" 1 3 1 2 ASP H 1 2 ASP HA 4.500 2.900 6.100 2.946 2.830 3.020 0.070 14 0 "[ . 1 . 2]" 1 4 1 2 ASP H 1 2 ASP HB2 4.500 2.900 6.100 2.708 2.490 3.054 0.410 3 0 "[ . 1 . 2]" 1 5 1 2 ASP H 1 2 ASP HB3 4.500 2.900 6.100 3.755 3.627 3.960 . 0 0 "[ . 1 . 2]" 1 6 1 2 ASP H 1 3 PRO QD 4.500 2.900 6.100 4.236 3.619 4.572 . 0 0 "[ . 1 . 2]" 1 7 1 3 PRO HA 1 3 PRO QD 4.500 2.900 6.100 3.263 3.045 3.474 . 0 0 "[ . 1 . 2]" 1 8 1 3 PRO HA 1 5 LYS H 4.500 2.900 6.100 3.781 3.034 4.522 . 0 0 "[ . 1 . 2]" 1 9 1 3 PRO HB2 1 3 PRO QD 4.500 2.900 6.100 3.175 2.458 3.679 0.442 17 0 "[ . 1 . 2]" 1 10 1 3 PRO HB3 1 3 PRO QD 4.500 2.900 6.100 3.157 2.378 3.603 0.522 2 1 "[ + . 1 . 2]" 1 11 1 4 DPR HA 1 5 LYS H 4.500 2.900 6.100 2.941 2.230 3.485 0.670 9 1 "[ . +1 . 2]" 1 12 1 5 LYS H 1 5 LYS HA 4.500 2.900 6.100 2.919 2.727 3.042 0.173 9 0 "[ . 1 . 2]" 1 13 1 5 LYS H 1 5 LYS QB 4.500 2.900 6.100 2.443 2.148 2.866 0.752 8 11 "[ ***.**+ 1 * -. ***]" 1 14 1 5 LYS H 1 5 LYS HD2 4.500 2.900 6.100 4.974 3.973 5.740 . 0 0 "[ . 1 . 2]" 1 15 1 5 LYS H 1 5 LYS HD3 4.500 2.900 6.100 5.100 4.151 6.565 0.465 17 0 "[ . 1 . 2]" 1 16 1 5 LYS H 1 5 LYS QG 4.500 2.900 6.100 3.581 2.106 4.370 0.794 9 2 "[ . +1- . 2]" 1 stop_ save_
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