NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
576371 | 2mkv | 19797 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mkv 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 38 _Distance_constraint_stats_list.Viol_count 281 _Distance_constraint_stats_list.Viol_total 393.301 _Distance_constraint_stats_list.Viol_max 0.347 _Distance_constraint_stats_list.Viol_rms 0.1004 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1035 _Distance_constraint_stats_list.Viol_average_violations_only 0.1400 _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 26 ASN 0.690 0.077 1 0 "[ . 1]" 1 27 GLY 0.000 0.000 . 0 "[ . 1]" 1 28 GLY 0.000 0.000 . 0 "[ . 1]" 1 29 LEU 0.361 0.087 4 0 "[ . 1]" 1 30 ILE 2.218 0.139 7 0 "[ . 1]" 1 31 PHE 0.000 0.000 . 0 "[ . 1]" 1 32 ALA 0.000 0.000 . 0 "[ . 1]" 1 33 GLY 1.007 0.115 1 0 "[ . 1]" 1 34 LEU 2.318 0.139 7 0 "[ . 1]" 1 35 ALA 3.966 0.347 2 0 "[ . 1]" 1 36 PHE 1.946 0.190 5 0 "[ . 1]" 1 37 ILE 5.046 0.263 7 0 "[ . 1]" 1 38 VAL 4.340 0.214 5 0 "[ . 1]" 1 39 GLY 7.993 0.347 2 0 "[ . 1]" 1 40 LEU 6.081 0.263 6 0 "[ . 1]" 1 41 LEU 7.513 0.282 9 0 "[ . 1]" 1 42 ILE 7.259 0.335 2 0 "[ . 1]" 1 43 LEU 7.818 0.261 9 0 "[ . 1]" 1 44 LEU 6.812 0.321 10 0 "[ . 1]" 1 45 SER 3.112 0.282 9 0 "[ . 1]" 1 46 ARG 3.709 0.335 2 0 "[ . 1]" 1 47 ARG 3.791 0.261 9 0 "[ . 1]" 1 48 PHE 2.678 0.321 10 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 26 ASN O 1 30 ILE H 2.000 . 2.250 2.297 2.274 2.327 0.077 1 0 "[ . 1]" 1 2 1 26 ASN O 1 30 ILE N 3.000 2.750 3.250 3.272 3.249 3.304 0.054 1 0 "[ . 1]" 1 3 1 27 GLY O 1 31 PHE H 2.000 . 2.250 2.091 2.004 2.153 . 0 0 "[ . 1]" 1 4 1 27 GLY O 1 31 PHE N 3.000 2.750 3.250 3.039 2.960 3.111 . 0 0 "[ . 1]" 1 5 1 28 GLY O 1 32 ALA H 2.000 . 2.250 1.968 1.935 1.998 . 0 0 "[ . 1]" 1 6 1 28 GLY O 1 32 ALA N 3.000 2.750 3.250 2.931 2.899 2.960 . 0 0 "[ . 1]" 1 7 1 29 LEU O 1 33 GLY H 2.000 . 2.250 2.271 2.141 2.337 0.087 4 0 "[ . 1]" 1 8 1 29 LEU O 1 33 GLY N 3.000 2.750 3.250 3.215 3.079 3.279 0.029 4 0 "[ . 1]" 1 9 1 30 ILE O 1 34 LEU H 2.000 . 2.250 2.365 2.331 2.389 0.139 7 0 "[ . 1]" 1 10 1 30 ILE O 1 34 LEU N 3.000 2.750 3.250 3.288 3.256 3.314 0.064 1 0 "[ . 1]" 1 11 1 31 PHE O 1 35 ALA H 2.000 . 2.250 1.970 1.886 2.051 . 0 0 "[ . 1]" 1 12 1 31 PHE O 1 35 ALA N 3.000 2.750 3.250 2.877 2.810 2.928 . 0 0 "[ . 1]" 1 13 1 32 ALA O 1 36 PHE H 2.000 . 2.250 1.945 1.826 2.093 . 0 0 "[ . 1]" 1 14 1 32 ALA O 1 36 PHE N 3.000 2.750 3.250 2.913 2.798 3.050 . 0 0 "[ . 1]" 1 15 1 33 GLY O 1 37 ILE H 2.000 . 2.250 2.295 2.213 2.365 0.115 1 0 "[ . 1]" 1 16 1 33 GLY O 1 37 ILE N 3.000 2.750 3.250 3.253 3.176 3.314 0.064 1 0 "[ . 1]" 1 17 1 34 LEU O 1 38 VAL H 2.000 . 2.250 2.308 2.277 2.339 0.089 7 0 "[ . 1]" 1 18 1 34 LEU O 1 38 VAL N 3.000 2.750 3.250 3.269 3.230 3.300 0.050 7 0 "[ . 1]" 1 19 1 35 ALA O 1 39 GLY H 3.000 2.750 3.250 2.429 2.403 2.451 0.347 2 0 "[ . 1]" 1 20 1 35 ALA O 1 39 GLY N 3.000 2.750 3.250 3.326 3.301 3.347 0.097 4 0 "[ . 1]" 1 21 1 36 PHE O 1 40 LEU H 2.000 . 2.250 2.413 2.389 2.440 0.190 5 0 "[ . 1]" 1 22 1 36 PHE O 1 40 LEU N 3.000 2.750 3.250 3.282 3.254 3.303 0.053 5 0 "[ . 1]" 1 23 1 37 ILE O 1 41 LEU H 3.000 2.750 3.250 2.541 2.509 2.579 0.241 3 0 "[ . 1]" 1 24 1 37 ILE O 1 41 LEU N 3.000 2.750 3.250 3.481 3.448 3.513 0.263 7 0 "[ . 1]" 1 25 1 38 VAL O 1 42 ILE H 3.000 2.750 3.250 2.554 2.536 2.568 0.214 5 0 "[ . 1]" 1 26 1 38 VAL O 1 42 ILE N 3.000 2.750 3.250 3.409 3.377 3.432 0.182 10 0 "[ . 1]" 1 27 1 39 GLY O 1 43 LEU H 3.000 2.750 3.250 2.571 2.542 2.594 0.208 10 0 "[ . 1]" 1 28 1 39 GLY O 1 43 LEU N 3.000 2.750 3.250 3.474 3.452 3.501 0.251 9 0 "[ . 1]" 1 29 1 40 LEU O 1 44 LEU H 3.000 2.750 3.250 2.563 2.541 2.597 0.209 8 0 "[ . 1]" 1 30 1 40 LEU O 1 44 LEU N 3.000 2.750 3.250 3.476 3.456 3.513 0.263 6 0 "[ . 1]" 1 31 1 41 LEU O 1 45 SER H 3.000 2.750 3.250 2.531 2.468 2.581 0.282 9 0 "[ . 1]" 1 32 1 41 LEU O 1 45 SER N 3.000 2.750 3.250 3.342 3.302 3.374 0.124 10 0 "[ . 1]" 1 33 1 42 ILE O 1 46 ARG H 3.000 2.750 3.250 2.698 2.677 2.717 0.073 9 0 "[ . 1]" 1 34 1 42 ILE O 1 46 ARG N 3.000 2.750 3.250 3.569 3.536 3.585 0.335 2 0 "[ . 1]" 1 35 1 43 LEU O 1 47 ARG H 3.000 2.750 3.250 2.570 2.532 2.621 0.218 10 0 "[ . 1]" 1 36 1 43 LEU O 1 47 ARG N 3.000 2.750 3.250 3.449 3.353 3.511 0.261 9 0 "[ . 1]" 1 37 1 44 LEU O 1 48 PHE H 3.000 2.750 3.250 2.683 2.589 2.820 0.161 6 0 "[ . 1]" 1 38 1 44 LEU O 1 48 PHE N 3.000 2.750 3.250 3.440 3.327 3.571 0.321 10 0 "[ . 1]" 1 stop_ save_
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