NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
582962 | 2mj1 | 19701 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mj1 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 19 _Distance_constraint_stats_list.Viol_count 58 _Distance_constraint_stats_list.Viol_total 49.696 _Distance_constraint_stats_list.Viol_max 0.488 _Distance_constraint_stats_list.Viol_rms 0.0561 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0216 _Distance_constraint_stats_list.Viol_average_violations_only 0.0779 _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 VAL 0.570 0.185 7 0 "[ . 1 ]" 1 3 PHE 2.085 0.488 6 0 "[ . 1 ]" 1 4 PHE 1.468 0.488 6 0 "[ . 1 ]" 1 5 ALA 0.000 0.000 . 0 "[ . 1 ]" 1 6 GLU 0.000 0.000 . 0 "[ . 1 ]" 1 7 ASP 0.609 0.211 9 0 "[ . 1 ]" 1 8 VAL 0.498 0.140 9 0 "[ . 1 ]" 1 9 GLY 0.110 0.091 10 0 "[ . 1 ]" 1 10 SER 0.122 0.122 10 0 "[ . 1 ]" 1 11 ASN 0.920 0.175 7 0 "[ . 1 ]" 1 12 LYS 0.344 0.090 9 0 "[ . 1 ]" 1 13 GLY 0.000 0.000 . 0 "[ . 1 ]" 1 14 ALA 0.671 0.122 10 0 "[ . 1 ]" 1 15 ILE 0.745 0.175 7 0 "[ . 1 ]" 1 16 ILE 0.344 0.090 9 0 "[ . 1 ]" 1 17 GLY 0.000 0.000 . 0 "[ . 1 ]" 1 18 LEU 0.549 0.083 9 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 14 ALA HA 1 18 LEU H 4.000 3.600 4.400 3.550 3.517 3.575 0.083 9 0 "[ . 1 ]" 1 2 1 12 LYS HA 1 16 ILE H 4.000 3.600 4.400 3.632 3.510 3.820 0.090 9 0 "[ . 1 ]" 1 3 1 11 ASN HA 1 15 ILE H 4.000 3.600 4.400 4.224 3.782 4.575 0.175 7 0 "[ . 1 ]" 1 4 1 10 SER HA 1 14 ALA H 4.000 3.600 4.400 3.987 3.687 4.522 0.122 10 0 "[ . 1 ]" 1 5 1 7 ASP HA 1 11 ASN H 4.000 3.600 4.400 3.661 3.555 4.096 0.045 9 0 "[ . 1 ]" 1 6 1 4 PHE HA 1 8 VAL H 4.000 3.600 4.400 3.578 3.460 3.707 0.140 9 0 "[ . 1 ]" 1 7 1 3 PHE HA 1 7 ASP H 4.000 3.600 4.400 4.162 3.730 4.611 0.211 9 0 "[ . 1 ]" 1 8 1 16 ILE HA 1 17 GLY H 3.500 3.100 4.000 3.527 3.494 3.543 . 0 0 "[ . 1 ]" 1 9 1 15 ILE HA 1 16 ILE H 3.500 3.100 4.000 3.541 3.509 3.588 . 0 0 "[ . 1 ]" 1 10 1 14 ALA HA 1 15 ILE H 3.500 3.100 4.000 3.578 3.548 3.599 . 0 0 "[ . 1 ]" 1 11 1 12 LYS HA 1 13 GLY H 3.500 3.100 4.000 3.554 3.533 3.570 . 0 0 "[ . 1 ]" 1 12 1 11 ASN HA 1 12 LYS H 3.500 . 4.000 3.165 2.710 3.582 . 0 0 "[ . 1 ]" 1 13 1 8 VAL HA 1 9 GLY H 3.500 3.100 4.000 3.386 3.009 3.504 0.091 10 0 "[ . 1 ]" 1 14 1 7 ASP HA 1 8 VAL H 3.500 3.100 4.000 3.477 3.371 3.521 . 0 0 "[ . 1 ]" 1 15 1 6 GLU HA 1 7 ASP H 3.500 3.100 4.000 3.551 3.513 3.623 . 0 0 "[ . 1 ]" 1 16 1 5 ALA HA 1 6 GLU H 3.500 3.100 4.000 3.484 3.458 3.531 . 0 0 "[ . 1 ]" 1 17 1 4 PHE HA 1 5 ALA H 3.500 3.100 4.000 3.563 3.546 3.582 . 0 0 "[ . 1 ]" 1 18 1 3 PHE HA 1 4 PHE H 3.500 3.100 4.000 3.198 2.612 3.591 0.488 6 0 "[ . 1 ]" 1 19 1 2 VAL HA 1 3 PHE H 3.500 3.100 4.000 3.267 2.915 3.600 0.185 7 0 "[ . 1 ]" 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 14 _Distance_constraint_stats_list.Viol_count 148 _Distance_constraint_stats_list.Viol_total 173.307 _Distance_constraint_stats_list.Viol_max 0.213 _Distance_constraint_stats_list.Viol_rms 0.0593 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1023 _Distance_constraint_stats_list.Viol_average_violations_only 0.1065 _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 3 PHE 1.569 0.158 11 0 "[ . 1 ]" 1 4 PHE 2.316 0.175 9 0 "[ . 1 ]" 1 7 ASP 3.431 0.202 7 0 "[ . 1 ]" 1 8 VAL 2.316 0.175 9 0 "[ . 1 ]" 1 10 SER 2.780 0.213 1 0 "[ . 1 ]" 1 11 ASN 3.944 0.202 7 0 "[ . 1 ]" 1 12 LYS 2.882 0.212 6 0 "[ . 1 ]" 1 14 ALA 5.043 0.213 1 0 "[ . 1 ]" 1 15 ILE 2.083 0.199 4 0 "[ . 1 ]" 1 16 ILE 2.882 0.212 6 0 "[ . 1 ]" 1 18 LEU 2.263 0.167 7 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 14 ALA O 1 18 LEU H 1.200 . 1.700 1.751 1.713 1.786 0.086 9 0 "[ . 1 ]" 2 2 1 12 LYS O 1 16 ILE H 1.200 . 1.700 1.777 1.735 1.824 0.124 9 0 "[ . 1 ]" 2 3 1 11 ASN O 1 15 ILE H 1.200 . 1.700 1.715 1.676 1.748 0.048 3 0 "[ . 1 ]" 2 4 1 10 SER O 1 14 ALA H 1.200 . 1.700 1.799 1.741 1.838 0.138 1 0 "[ . 1 ]" 2 5 1 7 ASP O 1 11 ASN H 1.200 . 1.700 1.763 1.707 1.833 0.133 11 0 "[ . 1 ]" 2 6 1 4 PHE O 1 8 VAL H 1.200 . 1.700 1.791 1.760 1.870 0.170 7 0 "[ . 1 ]" 2 7 1 3 PHE O 1 7 ASP H 1.200 . 1.700 1.706 1.659 1.744 0.044 6 0 "[ . 1 ]" 2 8 1 14 ALA O 1 18 LEU N 2.000 . 2.500 2.655 2.627 2.667 0.167 7 0 "[ . 1 ]" 2 9 1 12 LYS O 1 16 ILE N 2.000 . 2.500 2.685 2.632 2.712 0.212 6 0 "[ . 1 ]" 2 10 1 11 ASN O 1 15 ILE N 2.000 . 2.500 2.670 2.639 2.699 0.199 4 0 "[ . 1 ]" 2 11 1 10 SER O 1 14 ALA N 2.000 . 2.500 2.654 2.581 2.713 0.213 1 0 "[ . 1 ]" 2 12 1 7 ASP O 1 11 ASN N 2.000 . 2.500 2.606 2.524 2.702 0.202 7 0 "[ . 1 ]" 2 13 1 4 PHE O 1 8 VAL N 2.000 . 2.500 2.620 2.560 2.675 0.175 9 0 "[ . 1 ]" 2 14 1 3 PHE O 1 7 ASP N 2.000 . 2.500 2.629 2.597 2.658 0.158 11 0 "[ . 1 ]" 2 stop_ save_
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