NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
641870 | 6qm1 | 34360 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qm1 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 15 _Distance_constraint_stats_list.Viol_count 72 _Distance_constraint_stats_list.Viol_total 285.649 _Distance_constraint_stats_list.Viol_max 0.554 _Distance_constraint_stats_list.Viol_rms 0.1615 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0846 _Distance_constraint_stats_list.Viol_average_violations_only 0.2645 _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 DAL 13.134 0.492 6 0 "[ . 1 .]" 1 2 PRO 7.780 0.492 6 0 "[ . 1 .]" 1 3 GLY 3.565 0.214 3 0 "[ . 1 .]" 1 4 CYS 18.615 0.554 4 2 "[ +. - 1 .]" 1 5 LYS 8.126 0.554 4 2 "[ +. - 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 DAL HA 1 2 PRO HA 3.200 2.600 3.800 2.118 2.108 2.128 0.492 6 0 "[ . 1 .]" 1 2 1 1 DAL HA 1 3 GLY H 4.500 3.600 5.400 3.827 3.796 3.860 . 0 0 "[ . 1 .]" 1 3 1 1 DAL HA 1 5 LYS H 3.200 2.600 3.800 2.215 2.147 2.303 0.453 12 0 "[ . 1 .]" 1 4 1 1 DAL HA 1 4 CYS HB3 3.600 2.900 4.300 3.877 3.759 4.011 . 0 0 "[ . 1 .]" 1 5 1 1 DAL HB1 1 3 GLY H 4.400 3.500 5.300 3.909 3.900 3.918 . 0 0 "[ . 1 .]" 1 6 1 1 DAL HB1 1 4 CYS H 5.000 4.000 6.000 4.028 3.952 4.080 0.048 8 0 "[ . 1 .]" 1 7 1 2 PRO HA 1 3 GLY H 3.400 2.700 4.100 3.587 3.585 3.592 . 0 0 "[ . 1 .]" 1 8 1 2 PRO HA 1 4 CYS H 4.500 3.600 5.400 4.115 4.076 4.149 . 0 0 "[ . 1 .]" 1 9 1 2 PRO HB2 1 3 GLY H 3.900 3.100 4.700 3.071 3.061 3.083 0.039 1 0 "[ . 1 .]" 1 10 1 3 GLY H 1 4 CYS H 3.600 2.900 4.300 2.996 2.953 3.031 . 0 0 "[ . 1 .]" 1 11 1 3 GLY HA2 1 4 CYS H 4.700 3.800 5.600 3.591 3.586 3.595 0.214 3 0 "[ . 1 .]" 1 12 1 4 CYS HA 1 5 LYS HB2 5.300 4.200 6.400 4.956 4.234 5.864 . 0 0 "[ . 1 .]" 1 13 1 4 CYS HA 1 5 LYS QG 5.300 4.200 6.400 4.685 3.646 5.774 0.554 4 2 "[ +. - 1 .]" 1 14 1 4 CYS HB2 1 5 LYS H 4.200 3.400 5.000 4.149 3.588 4.393 . 0 0 "[ . 1 .]" 1 15 1 4 CYS HB3 1 5 LYS H 3.700 3.000 4.400 3.717 2.999 4.175 0.001 14 0 "[ . 1 .]" 1 stop_ save_
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