NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
455074 | 6gat | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6gat 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 14 _Distance_constraint_stats_list.Viol_count 2 _Distance_constraint_stats_list.Viol_total 0.620 _Distance_constraint_stats_list.Viol_max 0.537 _Distance_constraint_stats_list.Viol_rms 0.1463 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0443 _Distance_constraint_stats_list.Viol_average_violations_only 0.3098 _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 DG 0.000 0.000 . 0 "[ ]" 2 2 DT 0.000 0.000 . 0 "[ ]" 2 3 DC 0.537 0.537 1 1 [+] 2 4 DT 0.537 0.537 1 1 [+] 2 5 DC 0.083 0.083 1 0 "[ ]" 2 6 DT 0.083 0.083 1 0 "[ ]" 2 7 DA 0.000 0.000 . 0 "[ ]" 2 10 DA 0.000 0.000 . 0 "[ ]" 2 12 DT 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 4 DT H3' 2 4 DT H6 4.000 2.500 5.000 3.118 3.118 3.118 . 0 0 "[ ]" 1 2 2 4 DT H2' 2 4 DT H6 2.500 . 2.510 2.460 2.460 2.460 . 0 0 "[ ]" 1 3 2 4 DT H1' 2 4 DT H6 3.000 2.300 4.000 3.753 3.753 3.753 . 0 0 "[ ]" 1 4 2 6 DT H1' 2 6 DT H4' 3.000 2.300 3.500 3.208 3.208 3.208 . 0 0 "[ ]" 1 5 2 7 DA H1' 2 7 DA H4' 3.000 2.300 3.500 3.469 3.469 3.469 . 0 0 "[ ]" 1 6 2 10 DA H3' 2 10 DA H8 4.000 2.500 5.000 3.373 3.373 3.373 . 0 0 "[ ]" 1 7 2 10 DA H1' 2 10 DA H8 3.000 2.300 4.000 3.911 3.911 3.911 . 0 0 "[ ]" 1 8 2 12 DT H1' 2 12 DT H4' 3.000 2.300 3.500 3.305 3.305 3.305 . 0 0 "[ ]" 1 9 2 1 DG H2'' 2 2 DT H5'' 4.000 3.300 5.000 3.792 3.792 3.792 . 0 0 "[ ]" 1 10 2 3 DC H1' 2 4 DT H6 3.500 2.800 4.000 4.537 4.537 4.537 0.537 1 1 [+] 1 11 2 3 DC H2'' 2 4 DT H6 3.000 2.300 3.500 2.600 2.600 2.600 . 0 0 "[ ]" 1 12 2 3 DC H2' 2 4 DT H6 3.000 2.300 3.500 2.838 2.838 2.838 . 0 0 "[ ]" 1 13 2 5 DC H1' 2 6 DT H5'' 4.000 2.500 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 1 14 2 6 DT H2'' 2 7 DA H2' 4.000 2.500 6.000 4.692 4.692 4.692 . 0 0 "[ ]" 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 1 _Distance_constraint_stats_list.Viol_count 1 _Distance_constraint_stats_list.Viol_total 24.647 _Distance_constraint_stats_list.Viol_max 24.647 _Distance_constraint_stats_list.Viol_rms . _Distance_constraint_stats_list.Viol_average_all_restraints 24.6473 _Distance_constraint_stats_list.Viol_average_violations_only 24.6473 _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 2 13 DG 24.647 24.647 1 1 [+] 3 1 MET 24.647 24.647 1 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 2 13 DG N3 3 1 MET H1 1.950 . 2.150 26.797 26.797 26.797 24.647 1 1 [+] 2 stop_ save_
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