NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
535245 | 2ln8 | 18153 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ln8 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 9 _Distance_constraint_stats_list.Viol_total 1.449 _Distance_constraint_stats_list.Viol_max 0.040 _Distance_constraint_stats_list.Viol_rms 0.0049 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0010 _Distance_constraint_stats_list.Viol_average_violations_only 0.0161 _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 0.103 0.040 1 0 "[ . 1]" 1 9 CYS 0.029 0.026 2 0 "[ . 1]" 1 24 CYS 0.000 0.000 . 0 "[ . 1]" 1 28 CYS 0.000 0.000 . 0 "[ . 1]" 1 31 CYS 0.013 0.011 2 0 "[ . 1]" 1 39 CYS 0.029 0.026 2 0 "[ . 1]" 1 47 CYS 0.103 0.040 1 0 "[ . 1]" 1 57 CYS 0.000 0.000 . 0 "[ . 1]" 1 59 CYS 0.000 0.000 . 0 "[ . 1]" 1 73 CYS 0.013 0.011 2 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 CB 1 47 CYS SG . . 3.100 3.077 3.012 3.127 0.027 2 0 "[ . 1]" 1 2 1 2 CYS SG 1 47 CYS CB . . 3.100 3.066 2.997 3.140 0.040 1 0 "[ . 1]" 1 3 1 2 CYS SG 1 47 CYS SG . . 2.100 2.029 2.023 2.047 . 0 0 "[ . 1]" 1 4 1 9 CYS CB 1 39 CYS SG . . 3.100 3.054 3.000 3.086 . 0 0 "[ . 1]" 1 5 1 9 CYS SG 1 39 CYS CB . . 3.100 3.061 2.982 3.126 0.026 2 0 "[ . 1]" 1 6 1 9 CYS SG 1 39 CYS SG . . 2.100 2.023 2.011 2.033 . 0 0 "[ . 1]" 1 7 1 24 CYS CB 1 57 CYS SG . . 3.100 2.983 2.940 3.019 . 0 0 "[ . 1]" 1 8 1 24 CYS SG 1 57 CYS CB . . 3.100 2.969 2.896 3.025 . 0 0 "[ . 1]" 1 9 1 24 CYS SG 1 57 CYS SG . . 2.100 2.020 1.985 2.031 . 0 0 "[ . 1]" 1 10 1 28 CYS CB 1 59 CYS SG . . 3.100 3.054 3.018 3.067 . 0 0 "[ . 1]" 1 11 1 28 CYS SG 1 59 CYS CB . . 3.100 3.070 2.998 3.098 . 0 0 "[ . 1]" 1 12 1 28 CYS SG 1 59 CYS SG . . 2.100 2.037 2.033 2.042 . 0 0 "[ . 1]" 1 13 1 31 CYS CB 1 73 CYS SG . . 3.100 3.035 2.960 3.111 0.011 2 0 "[ . 1]" 1 14 1 31 CYS SG 1 73 CYS CB . . 3.100 3.012 2.926 3.060 . 0 0 "[ . 1]" 1 15 1 31 CYS SG 1 73 CYS SG . . 2.100 2.030 2.013 2.045 . 0 0 "[ . 1]" 1 stop_ save_
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