NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
368996 | 1b5k | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1b5k 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 22 _Distance_constraint_stats_list.Viol_count 16 _Distance_constraint_stats_list.Viol_total 48.768 _Distance_constraint_stats_list.Viol_max 3.432 _Distance_constraint_stats_list.Viol_rms 1.0168 _Distance_constraint_stats_list.Viol_average_all_restraints 0.5542 _Distance_constraint_stats_list.Viol_average_violations_only 1.5240 _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 DG 0.000 0.000 . 0 "[ ]" 1 5 DC 15.890 3.432 1 2 [+*] 1 6 EDC 20.522 3.432 1 2 [+-] 1 10 DG 0.000 0.000 . 0 "[ ]" 1 11 DC 0.000 0.000 . 0 "[ ]" 2 1 DG 0.000 0.000 . 0 "[ ]" 2 2 DC 0.108 0.054 1 0 "[ ]" 2 5 DG 1.803 0.929 2 2 [-+] 2 6 DT 3.755 0.981 2 2 [-+] 2 7 DG 0.000 0.000 . 0 "[ ]" 2 9 DA 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 1 2 DG H1' 1 2 DG H2' 2.740 2.240 3.240 3.023 3.017 3.029 . 0 0 "[ ]" 1 2 1 2 DG H1' 1 2 DG H2'' 2.240 . 2.740 2.484 2.481 2.487 . 0 0 "[ ]" 1 3 1 5 DC H1' 1 6 EDC H6 3.370 2.870 3.870 5.215 5.215 5.216 1.346 2 2 [-+] 1 4 1 5 DC Q2' 1 6 EDC H6 3.050 2.550 3.130 6.307 6.294 6.319 3.189 1 2 [+-] 1 5 1 5 DC H3' 1 6 EDC H6 4.870 4.370 5.370 8.793 8.784 8.802 3.432 1 2 [+-] 1 6 1 6 EDC H1' 1 6 EDC H6 3.170 2.670 3.670 2.086 2.086 2.086 0.584 1 2 [+-] 1 7 1 6 EDC H3' 1 6 EDC H6 3.300 2.800 3.800 5.532 5.530 5.535 1.735 2 2 [-+] 1 8 1 10 DG H1' 1 10 DG H2' 3.170 2.670 3.670 3.029 3.020 3.038 . 0 0 "[ ]" 1 9 1 10 DG H1' 1 10 DG H2'' 2.240 . 2.740 2.484 2.453 2.515 . 0 0 "[ ]" 1 10 1 11 DC H1' 1 11 DC H2' 2.890 2.390 3.390 3.028 3.028 3.029 . 0 0 "[ ]" 1 11 1 11 DC H1' 1 11 DC H2'' 2.220 . 2.720 2.437 2.434 2.439 . 0 0 "[ ]" 1 12 2 1 DG H1' 2 1 DG H2'' 2.350 . 2.850 2.461 2.461 2.461 . 0 0 "[ ]" 1 13 2 2 DC H1' 2 2 DC H3' 4.550 3.750 5.050 3.696 3.696 3.697 0.054 1 0 "[ ]" 1 14 2 5 DG H1' 2 5 DG H2' 2.790 2.290 3.290 3.032 3.032 3.032 . 0 0 "[ ]" 1 15 2 5 DG H1' 2 5 DG H2'' 2.280 . 2.780 2.466 2.466 2.467 . 0 0 "[ ]" 1 16 2 5 DG H1' 2 6 DT H6 4.660 4.160 5.160 3.259 3.231 3.286 0.929 2 2 [-+] 1 17 2 6 DT H1' 2 6 DT H3' 3.600 3.100 4.100 3.703 3.687 3.719 . 0 0 "[ ]" 1 18 2 6 DT H1' 2 6 DT H6 2.300 . 2.800 3.776 3.771 3.781 0.981 2 2 [-+] 1 19 2 7 DG H1' 2 7 DG H2' 2.890 2.390 3.390 3.024 3.021 3.028 . 0 0 "[ ]" 1 20 2 7 DG H1' 2 7 DG H2'' 2.410 . 2.910 2.446 2.440 2.452 . 0 0 "[ ]" 1 21 2 7 DG H1' 2 7 DG H3' 3.950 3.450 4.450 3.720 3.705 3.734 . 0 0 "[ ]" 1 22 2 9 DA H1' 2 9 DA H2' 3.190 2.690 3.690 3.033 3.032 3.034 . 0 0 "[ ]" 1 stop_ save_
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