NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
447659 | 2kqt | 16612 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kqt 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 20 _Distance_constraint_stats_list.Viol_count 136 _Distance_constraint_stats_list.Viol_total 1274.151 _Distance_constraint_stats_list.Viol_max 0.936 _Distance_constraint_stats_list.Viol_rms 0.3355 _Distance_constraint_stats_list.Viol_average_all_restraints 0.2204 _Distance_constraint_stats_list.Viol_average_violations_only 0.5511 _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 6 VAL 18.738 0.936 17 17 [**-*************+] 1 10 SER 14.647 0.936 17 17 [**-*************+] 1 13 GLY 4.091 0.313 15 0 "[ . 1 . ]" 1 20 TRP 0.000 0.000 . 0 "[ . 1 . ]" 2 6 VAL 18.738 0.936 17 17 [**-*************+] 2 10 SER 14.647 0.936 17 17 [**-*************+] 2 13 GLY 4.091 0.313 15 0 "[ . 1 . ]" 2 20 TRP 0.000 0.000 . 0 "[ . 1 . ]" 3 6 VAL 18.738 0.936 17 17 [**-*************+] 3 10 SER 14.647 0.936 17 17 [**-*************+] 3 13 GLY 4.091 0.313 15 0 "[ . 1 . ]" 3 20 TRP 0.000 0.000 . 0 "[ . 1 . ]" 4 6 VAL 18.738 0.936 17 17 [**-*************+] 4 10 SER 14.647 0.936 17 17 [**-*************+] 4 13 GLY 4.091 0.313 15 0 "[ . 1 . ]" 4 20 TRP 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 6 VAL CG1 1 10 SER CA 5.300 5.000 5.800 6.662 6.588 6.736 0.936 17 17 [**-*************+] 1 2 1 6 VAL CG1 1 13 GLY CA 10.200 9.200 11.200 11.441 11.379 11.513 0.313 15 0 "[ . 1 . ]" 1 3 1 6 VAL CG1 3 6 VAL CG1 7.600 7.100 8.100 7.654 7.450 7.900 . 0 0 "[ . 1 . ]" 1 4 1 10 SER CA 1 13 GLY CA 4.900 4.400 5.400 5.335 5.322 5.359 . 0 0 "[ . 1 . ]" 1 5 1 10 SER CA 3 10 SER CA 11.800 11.300 12.600 11.718 11.527 11.846 . 0 0 "[ . 1 . ]" 1 6 1 13 GLY CA 3 13 GLY CA 9.800 9.300 10.300 9.925 9.741 10.087 . 0 0 "[ . 1 . ]" 1 7 1 20 TRP HZ3 3 20 TRP HZ3 16.500 15.700 17.300 16.208 16.006 16.409 . 0 0 "[ . 1 . ]" 1 8 2 6 VAL CG1 2 10 SER CA 5.300 5.000 5.800 6.662 6.588 6.736 0.936 17 17 [**-*************+] 1 9 2 6 VAL CG1 2 13 GLY CA 10.200 9.200 11.200 11.441 11.379 11.513 0.313 15 0 "[ . 1 . ]" 1 10 2 6 VAL CG1 4 6 VAL CG1 7.600 7.100 8.100 7.654 7.450 7.900 . 0 0 "[ . 1 . ]" 1 11 2 10 SER CA 2 13 GLY CA 4.900 4.400 5.400 5.335 5.322 5.359 . 0 0 "[ . 1 . ]" 1 12 2 10 SER CA 4 10 SER CA 11.800 11.300 12.600 11.718 11.527 11.846 . 0 0 "[ . 1 . ]" 1 13 2 13 GLY CA 4 13 GLY CA 9.800 9.300 10.300 9.925 9.741 10.087 . 0 0 "[ . 1 . ]" 1 14 2 20 TRP HZ3 4 20 TRP HZ3 16.500 15.700 17.300 16.208 16.006 16.409 . 0 0 "[ . 1 . ]" 1 15 3 6 VAL CG1 3 10 SER CA 5.300 5.000 5.800 6.662 6.588 6.736 0.936 17 17 [**-*************+] 1 16 3 6 VAL CG1 3 13 GLY CA 10.200 9.200 11.200 11.441 11.379 11.513 0.313 15 0 "[ . 1 . ]" 1 17 3 10 SER CA 3 13 GLY CA 4.900 4.400 5.400 5.335 5.322 5.359 . 0 0 "[ . 1 . ]" 1 18 4 6 VAL CG1 4 10 SER CA 5.300 5.000 5.800 6.662 6.588 6.736 0.936 17 17 [**-*************+] 1 19 4 6 VAL CG1 4 13 GLY CA 10.200 9.200 11.200 11.441 11.379 11.513 0.313 15 0 "[ . 1 . ]" 1 20 4 10 SER CA 4 13 GLY CA 4.900 4.400 5.400 5.335 5.322 5.359 . 0 0 "[ . 1 . ]" 1 stop_ save_
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