NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
568199 | 2m6f | 19131 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m6f 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 4 _Distance_constraint_stats_list.Viol_count 10 _Distance_constraint_stats_list.Viol_total 6.514 _Distance_constraint_stats_list.Viol_max 0.075 _Distance_constraint_stats_list.Viol_rms 0.0289 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0163 _Distance_constraint_stats_list.Viol_average_violations_only 0.0651 _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 2 CYS 0.651 0.075 10 0 "[ . 1]" 1 8 CYS 0.651 0.075 10 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 2 CYS SG 1 8 CYS SG . . 2.100 2.165 2.159 2.175 0.075 10 0 "[ . 1]" 1 2 1 2 CYS SG 1 8 CYS CB . . 3.100 2.987 2.827 3.063 . 0 0 "[ . 1]" 1 3 1 2 CYS CB 1 8 CYS SG . . 3.100 2.858 2.815 2.951 . 0 0 "[ . 1]" 1 4 1 2 CYS CB 1 8 CYS CB . . 4.500 3.468 3.310 3.832 . 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 34 _Distance_constraint_stats_list.Viol_count 50 _Distance_constraint_stats_list.Viol_total 25.778 _Distance_constraint_stats_list.Viol_max 0.115 _Distance_constraint_stats_list.Viol_rms 0.0241 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0076 _Distance_constraint_stats_list.Viol_average_violations_only 0.0516 _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 1 GLY 0.000 0.000 . 0 "[ . 1]" 1 2 CYS 0.908 0.099 10 0 "[ . 1]" 1 3 VAL 1.308 0.112 6 0 "[ . 1]" 1 5 TYR 0.771 0.115 10 0 "[ . 1]" 1 6 PRO 0.486 0.072 9 0 "[ . 1]" 1 7 TRP 0.012 0.005 8 0 "[ . 1]" 1 8 CYS 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 1 GLY H1 1 1 GLY QA . . 3.000 2.355 2.193 2.494 . 0 0 "[ . 1]" 2 2 1 1 GLY QA 1 2 CYS H . . 2.400 2.194 2.109 2.323 . 0 0 "[ . 1]" 2 3 1 2 CYS H 1 2 CYS QB . . 3.000 2.521 2.385 2.834 . 0 0 "[ . 1]" 2 4 1 2 CYS H 1 2 CYS HA . . 3.000 2.947 2.945 2.949 . 0 0 "[ . 1]" 2 5 1 2 CYS H 1 3 VAL H . . 4.000 3.717 3.605 3.826 . 0 0 "[ . 1]" 2 6 1 2 CYS HA 1 3 VAL H . . 2.400 2.307 2.233 2.372 . 0 0 "[ . 1]" 2 7 1 2 CYS QB 1 5 TYR QD . . 4.000 2.473 2.359 2.539 . 0 0 "[ . 1]" 2 8 1 2 CYS HA 1 5 TYR QD . . 4.000 3.538 3.500 3.620 . 0 0 "[ . 1]" 2 9 1 2 CYS HA 1 5 TYR QE . . 5.000 5.042 5.017 5.099 0.099 10 0 "[ . 1]" 2 10 1 3 VAL H 1 3 VAL HA . . 3.000 2.777 2.763 2.786 . 0 0 "[ . 1]" 2 11 1 3 VAL H 1 3 VAL HB . . 3.500 3.606 3.604 3.612 0.112 6 0 "[ . 1]" 2 12 1 3 VAL H 1 3 VAL QG . . 3.500 1.939 1.832 1.989 . 0 0 "[ . 1]" 2 13 1 3 VAL HA 1 3 VAL HB . . 2.500 2.525 2.510 2.531 0.031 9 0 "[ . 1]" 2 14 1 3 VAL HA 1 3 VAL QG . . 3.000 2.212 2.121 2.268 . 0 0 "[ . 1]" 2 15 1 5 TYR H 1 5 TYR HA . . 3.000 2.946 2.945 2.946 . 0 0 "[ . 1]" 2 16 1 5 TYR HA 1 5 TYR QD . . 3.000 3.035 2.998 3.115 0.115 10 0 "[ . 1]" 2 17 1 5 TYR H 1 5 TYR QD . . 4.500 2.524 2.327 2.613 . 0 0 "[ . 1]" 2 18 1 5 TYR QB 1 5 TYR QE . . 4.500 3.936 3.935 3.936 . 0 0 "[ . 1]" 2 19 1 5 TYR HA 1 5 TYR QE . . 5.000 4.925 4.915 4.930 . 0 0 "[ . 1]" 2 20 1 2 CYS H 1 6 PRO HA . . 4.500 4.549 4.538 4.572 0.072 9 0 "[ . 1]" 2 21 1 5 TYR HA 1 6 PRO QD . . 2.400 1.982 1.972 2.005 . 0 0 "[ . 1]" 2 22 1 6 PRO HA 1 7 TRP H . . 3.500 3.367 3.360 3.370 . 0 0 "[ . 1]" 2 23 1 6 PRO HA 1 8 CYS H . . 4.000 3.423 3.397 3.436 . 0 0 "[ . 1]" 2 24 1 6 PRO QB 1 7 TRP H . . 4.200 3.619 3.613 3.629 . 0 0 "[ . 1]" 2 25 1 6 PRO QG 1 7 TRP H . . 4.200 3.056 3.045 3.077 . 0 0 "[ . 1]" 2 26 1 6 PRO QB 1 7 TRP HE3 . . 4.500 4.298 4.271 4.315 . 0 0 "[ . 1]" 2 27 1 6 PRO QG 1 7 TRP HE3 . . 4.000 2.470 2.439 2.492 . 0 0 "[ . 1]" 2 28 1 7 TRP H 1 7 TRP HE3 . . 3.000 2.965 2.923 3.005 0.005 8 0 "[ . 1]" 2 29 1 7 TRP HA 1 7 TRP QB . . 2.400 2.184 2.183 2.185 . 0 0 "[ . 1]" 2 30 1 7 TRP H 1 7 TRP HA . . 3.000 2.922 2.920 2.923 . 0 0 "[ . 1]" 2 31 1 7 TRP HA 1 8 CYS H . . 3.000 2.921 2.913 2.939 . 0 0 "[ . 1]" 2 32 1 6 PRO QG 1 7 TRP HZ3 . . 5.000 3.432 3.408 3.470 . 0 0 "[ . 1]" 2 33 1 7 TRP H 1 8 CYS H . . 3.100 2.867 2.846 2.877 . 0 0 "[ . 1]" 2 34 1 8 CYS H 1 8 CYS HA . . 3.000 2.906 2.905 2.907 . 0 0 "[ . 1]" 2 stop_ save_ save_distance_constraint_statistics_3 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 3 _Distance_constraint_stats_list.Constraint_count 3 _Distance_constraint_stats_list.Viol_count 10 _Distance_constraint_stats_list.Viol_total 18.421 _Distance_constraint_stats_list.Viol_max 0.188 _Distance_constraint_stats_list.Viol_rms 0.0891 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0614 _Distance_constraint_stats_list.Viol_average_violations_only 0.1842 _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 2 CYS 0.000 0.000 . 0 "[ . 1]" 1 5 TYR 1.842 0.188 7 0 "[ . 1]" 1 8 CYS 1.842 0.188 7 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 5 TYR O 1 8 CYS N . . 3.200 3.384 3.378 3.388 0.188 7 0 "[ . 1]" 3 2 1 2 CYS O 1 5 TYR H . . 2.200 2.057 1.946 2.153 . 0 0 "[ . 1]" 3 3 1 2 CYS O 1 5 TYR N . . 3.200 2.784 2.737 2.846 . 0 0 "[ . 1]" 3 stop_ save_
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