NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469346 | 1aft | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aft 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 51 _Distance_constraint_stats_list.Viol_count 266 _Distance_constraint_stats_list.Viol_total 522.675 _Distance_constraint_stats_list.Viol_max 0.204 _Distance_constraint_stats_list.Viol_rms 0.0363 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0152 _Distance_constraint_stats_list.Viol_average_violations_only 0.0756 _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 PHE 6.392 0.198 25 0 "[ . 1 . 2 . ]" 1 3 THR 3.505 0.147 22 0 "[ . 1 . 2 . ]" 1 4 LEU 1.977 0.153 22 0 "[ . 1 . 2 . ]" 1 5 ASP 6.358 0.182 19 0 "[ . 1 . 2 . ]" 1 6 ALA 8.072 0.182 19 0 "[ . 1 . 2 . ]" 1 7 ASP 3.857 0.141 13 0 "[ . 1 . 2 . ]" 1 8 PHE 4.762 0.204 1 0 "[ . 1 . 2 . ]" 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 ASP H 1 6 ALA H 1.800 . 3.300 1.749 1.718 1.933 0.082 17 0 "[ . 1 . 2 . ]" 1 2 1 6 ALA H 1 7 ASP H 1.800 . 3.300 2.156 2.037 2.590 . 0 0 "[ . 1 . 2 . ]" 1 3 1 7 ASP H 1 8 PHE H 1.800 . 3.300 2.321 1.882 2.745 . 0 0 "[ . 1 . 2 . ]" 1 4 1 2 PHE QD 1 3 THR MG 1.800 . 5.000 2.739 2.476 3.246 . 0 0 "[ . 1 . 2 . ]" 1 5 1 2 PHE QE 1 3 THR MG 1.800 . 6.000 4.372 4.061 4.480 . 0 0 "[ . 1 . 2 . ]" 1 6 1 6 ALA MB 1 8 PHE QD 1.800 . 3.300 2.504 2.033 2.541 . 0 0 "[ . 1 . 2 . ]" 1 7 1 6 ALA MB 1 8 PHE QE 1.800 . 3.300 2.418 2.279 2.590 . 0 0 "[ . 1 . 2 . ]" 1 8 1 2 PHE QD 1 4 LEU QD 1.800 . 3.300 2.204 2.188 2.217 . 0 0 "[ . 1 . 2 . ]" 1 9 1 2 PHE QE 1 4 LEU QD 1.800 . 3.300 2.125 2.037 2.214 . 0 0 "[ . 1 . 2 . ]" 1 10 1 2 PHE HZ 1 4 LEU QD 1.800 . 5.000 2.821 2.611 3.773 . 0 0 "[ . 1 . 2 . ]" 1 11 1 6 ALA HA 1 8 PHE H 1.800 . 5.000 4.158 3.834 4.835 . 0 0 "[ . 1 . 2 . ]" 1 12 1 2 PHE HA 1 2 PHE QD 1.800 . 3.900 3.620 3.614 3.628 . 0 0 "[ . 1 . 2 . ]" 1 13 1 2 PHE H 1 2 PHE QD 1.800 . 3.300 1.791 1.602 1.827 0.198 25 0 "[ . 1 . 2 . ]" 1 14 1 2 PHE H 1 2 PHE QE 1.800 . 5.600 3.601 3.565 3.785 . 0 0 "[ . 1 . 2 . ]" 1 15 1 3 THR HA 1 3 THR MG 1.800 . 3.100 2.306 2.261 2.465 . 0 0 "[ . 1 . 2 . ]" 1 16 1 3 THR H 1 3 THR MG 1.800 . 2.700 2.383 2.336 2.405 . 0 0 "[ . 1 . 2 . ]" 1 17 1 4 LEU HA 1 4 LEU QD 1.800 . 3.200 2.069 1.979 2.389 . 0 0 "[ . 1 . 2 . ]" 1 18 1 4 LEU H 1 4 LEU QD 1.800 . 3.300 1.966 1.846 2.467 . 0 0 "[ . 1 . 2 . ]" 1 19 1 6 ALA H 1 6 ALA MB 1.800 . 3.300 2.377 2.317 2.552 . 0 0 "[ . 1 . 2 . ]" 1 20 1 8 PHE HA 1 8 PHE QD 1.800 . 3.900 3.497 2.161 3.679 . 0 0 "[ . 1 . 2 . ]" 1 21 1 8 PHE H 1 8 PHE QE 1.800 . 5.000 3.760 3.572 4.577 . 0 0 "[ . 1 . 2 . ]" 1 22 1 8 PHE H 1 8 PHE QD 1.800 . 3.300 1.938 1.596 3.040 0.204 1 0 "[ . 1 . 2 . ]" 1 23 1 7 ASP HA 1 8 PHE QD 1.800 . 5.000 4.466 3.760 4.670 . 0 0 "[ . 1 . 2 . ]" 1 24 1 2 PHE HA 1 3 THR MG 1.800 . 4.300 3.634 3.613 3.686 . 0 0 "[ . 1 . 2 . ]" 1 25 1 6 ALA MB 1 7 ASP HA 1.800 . 5.000 4.116 3.952 4.181 . 0 0 "[ . 1 . 2 . ]" 1 26 1 3 THR HB 1 4 LEU QD 1.800 . 6.000 4.513 4.470 4.561 . 0 0 "[ . 1 . 2 . ]" 1 27 1 3 THR HB 1 6 ALA MB 1.800 . 5.000 2.366 2.144 3.492 . 0 0 "[ . 1 . 2 . ]" 1 28 1 6 ALA MB 1 7 ASP H 1.800 . 2.700 2.025 1.799 2.277 0.001 19 0 "[ . 1 . 2 . ]" 1 29 1 2 PHE QD 1 3 THR H 1.800 . 3.300 2.299 2.216 2.471 . 0 0 "[ . 1 . 2 . ]" 1 30 1 2 PHE QE 1 3 THR H 1.800 . 5.000 3.564 3.543 3.634 . 0 0 "[ . 1 . 2 . ]" 1 31 1 2 PHE H 1 3 THR MG 1.800 . 5.500 4.618 4.557 4.641 . 0 0 "[ . 1 . 2 . ]" 1 32 1 5 ASP H 1 6 ALA MB 1.800 . 5.000 3.777 3.692 4.178 . 0 0 "[ . 1 . 2 . ]" 1 33 1 6 ALA MB 1 8 PHE H 1.800 . 3.300 2.269 2.144 2.746 . 0 0 "[ . 1 . 2 . ]" 1 34 1 2 PHE QD 1 4 LEU H 1.800 . 5.000 4.609 4.504 4.651 . 0 0 "[ . 1 . 2 . ]" 1 35 1 2 PHE H 1 4 LEU QD 1.800 . 6.300 1.732 1.647 1.998 0.153 22 0 "[ . 1 . 2 . ]" 1 36 1 7 ASP H 1 7 ASP HA 1.800 . 2.900 2.478 2.371 2.507 . 0 0 "[ . 1 . 2 . ]" 1 37 1 2 PHE H 1 2 PHE HA 1.800 . 2.900 2.926 2.873 2.937 0.037 19 0 "[ . 1 . 2 . ]" 1 38 1 5 ASP H 1 5 ASP HA 1.800 . 2.900 2.934 2.923 2.945 0.045 23 0 "[ . 1 . 2 . ]" 1 39 1 8 PHE H 1 8 PHE HA 1.800 . 2.900 2.924 2.406 2.950 0.050 10 0 "[ . 1 . 2 . ]" 1 40 1 6 ALA HA 1 7 ASP H 1.800 . 3.300 3.391 3.377 3.441 0.141 13 0 "[ . 1 . 2 . ]" 1 41 1 7 ASP HA 1 8 PHE H 1.800 . 3.300 3.295 2.703 3.382 0.082 11 0 "[ . 1 . 2 . ]" 1 42 1 2 PHE HA 1 3 THR H 1.800 . 3.300 3.427 3.415 3.447 0.147 22 0 "[ . 1 . 2 . ]" 1 43 1 5 ASP HA 1 6 ALA H 1.800 . 3.300 3.455 3.438 3.482 0.182 19 0 "[ . 1 . 2 . ]" 1 44 1 3 THR HB 1 4 LEU H 1.800 . 5.000 4.397 4.187 4.512 . 0 0 "[ . 1 . 2 . ]" 1 45 1 4 LEU QD 1 5 ASP H 1.800 . 5.000 3.703 3.589 3.811 . 0 0 "[ . 1 . 2 . ]" 1 46 1 3 THR MG 1 5 ASP H 1.800 . 5.500 4.569 4.497 4.607 . 0 0 "[ . 1 . 2 . ]" 1 47 1 3 THR MG 1 6 ALA H 1.800 . 5.000 4.283 4.248 4.321 . 0 0 "[ . 1 . 2 . ]" 1 48 1 4 LEU HA 1 5 ASP H 1.800 . 3.300 2.646 2.531 2.739 . 0 0 "[ . 1 . 2 . ]" 1 49 1 5 ASP HA 1 6 ALA MB 1.800 . 6.000 4.929 4.699 4.981 . 0 0 "[ . 1 . 2 . ]" 1 50 1 6 ALA MB 1 8 PHE HA 1.800 . 5.000 4.214 3.408 4.301 . 0 0 "[ . 1 . 2 . ]" 1 51 1 3 THR HB 1 6 ALA HA 1.800 . 5.000 4.943 4.823 5.053 0.053 19 0 "[ . 1 . 2 . ]" 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 11 _Distance_constraint_stats_list.Viol_count 0 _Distance_constraint_stats_list.Viol_total 0.000 _Distance_constraint_stats_list.Viol_max 0.000 _Distance_constraint_stats_list.Viol_rms 0.0000 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0000 _Distance_constraint_stats_list.Viol_average_violations_only 0.0000 _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 PHE 0.000 0.000 . 0 "[ . 1 . 2 . ]" 1 3 THR 0.000 0.000 . 0 "[ . 1 . 2 . ]" 1 4 LEU 0.000 0.000 . 0 "[ . 1 . 2 . ]" 1 5 ASP 0.000 0.000 . 0 "[ . 1 . 2 . ]" 1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2 . ]" 1 7 ASP 0.000 0.000 . 0 "[ . 1 . 2 . ]" 1 8 PHE 0.000 0.000 . 0 "[ . 1 . 2 . ]" 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 7 ASP QB 1 8 PHE QD 1.800 . 5.900 2.609 2.195 5.015 . 0 0 "[ . 1 . 2 . ]" 2 2 1 6 ALA MB 1 8 PHE QB 1.800 . 5.900 3.969 2.825 4.332 . 0 0 "[ . 1 . 2 . ]" 2 3 1 2 PHE QB 1 4 LEU QD 1.800 . 5.900 3.634 3.601 3.899 . 0 0 "[ . 1 . 2 . ]" 2 4 1 2 PHE H 1 2 PHE QB 1.800 . 3.600 3.075 3.034 3.266 . 0 0 "[ . 1 . 2 . ]" 2 5 1 5 ASP H 1 5 ASP QB 1.800 . 3.600 3.019 2.720 3.137 . 0 0 "[ . 1 . 2 . ]" 2 6 1 7 ASP H 1 7 ASP QB 1.800 . 3.600 3.306 3.236 3.318 . 0 0 "[ . 1 . 2 . ]" 2 7 1 6 ALA HA 1 7 ASP QB 1.800 . 5.900 4.247 4.191 4.476 . 0 0 "[ . 1 . 2 . ]" 2 8 1 2 PHE QB 1 3 THR H 1.800 . 4.200 2.402 2.342 2.556 . 0 0 "[ . 1 . 2 . ]" 2 9 1 5 ASP QB 1 6 ALA H 1.800 . 4.200 3.045 2.225 3.371 . 0 0 "[ . 1 . 2 . ]" 2 10 1 7 ASP QB 1 8 PHE H 1.800 . 4.200 2.757 1.990 3.817 . 0 0 "[ . 1 . 2 . ]" 2 11 1 4 LEU HA 1 5 ASP QB 1.800 . 5.900 5.044 4.934 5.151 . 0 0 "[ . 1 . 2 . ]" 2 stop_ save_
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