NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
605580 | 5lcb | 34012 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lcb 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 54 _Distance_constraint_stats_list.Viol_count 9 _Distance_constraint_stats_list.Viol_total 28.541 _Distance_constraint_stats_list.Viol_max 7.424 _Distance_constraint_stats_list.Viol_rms 1.4311 _Distance_constraint_stats_list.Viol_average_all_restraints 0.5285 _Distance_constraint_stats_list.Viol_average_violations_only 3.1712 _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 6 VAL 8.744 4.021 1 1 [+] 1 7 PHE 0.000 0.000 . 0 "[ ]" 1 8 THR 5.553 3.997 1 1 [+] 1 9 ASP 0.000 0.000 . 0 "[ ]" 1 10 ILE 2.375 2.375 1 1 [+] 1 11 LEU 0.000 0.000 . 0 "[ ]" 1 12 ALA 15.890 7.424 1 1 [+] 1 13 ALA 11.869 7.424 1 1 [+] 1 14 ALA 11.869 7.424 1 1 [+] 1 15 GLY 2.375 2.375 1 1 [+] 1 16 ARG 0.000 0.000 . 0 "[ ]" 1 17 ILE 4.021 4.021 1 1 [+] 1 18 PHE 0.000 0.000 . 0 "[ ]" 1 19 GLU 0.000 0.000 . 0 "[ ]" 1 20 VAL 0.000 0.000 . 0 "[ ]" 1 21 MET 1.836 1.836 1 1 [+] 1 22 VAL 3.932 2.375 1 1 [+] 1 23 GLU 0.000 0.000 . 0 "[ ]" 1 24 GLY 7.332 4.445 1 1 [+] 1 25 HIS 0.000 0.000 . 0 "[ ]" 1 26 TRP 0.000 0.000 . 0 "[ ]" 1 27 GLU 1.836 1.836 1 1 [+] 1 28 THR 3.932 2.375 1 1 [+] 1 29 VAL 4.443 1.556 1 1 [+] 1 30 GLY 2.375 2.375 1 1 [+] 1 31 MET 0.000 0.000 . 0 "[ ]" 1 32 LEU 0.000 0.000 . 0 "[ ]" 1 33 PHE 0.000 0.000 . 0 "[ ]" 1 34 ASP 3.997 3.997 1 1 [+] 1 35 SER 17.213 7.424 1 1 [+] 1 36 LEU 0.000 0.000 . 0 "[ ]" 1 37 GLY 0.000 0.000 . 0 "[ ]" 1 38 LYS 0.000 0.000 . 0 "[ ]" 1 39 GLY 5.875 4.445 1 1 [+] 1 40 THR 6.372 3.997 1 1 [+] 1 41 MET 5.857 4.021 1 1 [+] 1 43 ILE 0.000 0.000 . 0 "[ ]" 1 44 ASN 11.869 7.424 1 1 [+] 1 46 ASN 11.869 7.424 1 1 [+] 1 47 ALA 2.375 2.375 1 1 [+] 1 48 TYR 0.000 0.000 . 0 "[ ]" 1 50 SER 0.000 0.000 . 0 "[ ]" 1 51 MET 11.869 7.424 1 1 [+] 1 52 GLY 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 6 VAL C 1 8 THR CA 4.500 . 9.000 4.898 4.898 4.898 . 0 0 "[ ]" 1 2 1 6 VAL CA 1 21 MET CB 4.500 . 9.000 10.836 10.836 10.836 1.836 1 1 [+] 1 3 1 6 VAL CB 1 24 GLY CA 4.500 . 9.000 4.415 4.415 4.415 . 0 0 "[ ]" 1 4 1 6 VAL CB 1 47 ALA CA 4.500 . 9.000 8.553 8.553 8.553 . 0 0 "[ ]" 1 5 1 6 VAL CG1 1 12 ALA CA 4.500 . 9.000 5.508 5.508 5.508 . 0 0 "[ ]" 1 6 1 6 VAL CG1 1 21 MET CA 4.500 . 9.000 4.087 4.087 4.087 . 0 0 "[ ]" 1 7 1 6 VAL CG1 1 24 GLY CA 4.500 . 9.000 10.457 10.457 10.457 1.457 1 1 [+] 1 8 1 6 VAL CG1 1 24 GLY CA 4.500 . 9.000 10.430 10.430 10.430 1.430 1 1 [+] 1 9 1 6 VAL CG2 1 39 GLY CA 4.500 . 9.000 8.376 8.376 8.376 . 0 0 "[ ]" 1 10 1 6 VAL CG2 1 35 SER CA 4.500 . 9.000 13.021 13.021 13.021 4.021 1 1 [+] 1 11 1 6 VAL CG2 1 24 GLY CA 4.500 . 9.000 8.598 8.598 8.598 . 0 0 "[ ]" 1 12 1 7 PHE CA 1 8 THR CG2 4.500 . 9.000 6.078 6.078 6.078 . 0 0 "[ ]" 1 13 1 7 PHE CA 1 8 THR CB 4.500 . 9.000 4.611 4.611 4.611 . 0 0 "[ ]" 1 14 1 7 PHE CA 1 11 LEU CD2 4.500 . 9.000 8.961 8.961 8.961 . 0 0 "[ ]" 1 15 1 7 PHE CA 1 12 ALA CA 4.500 . 9.000 5.601 5.601 5.601 . 0 0 "[ ]" 1 16 1 8 THR CA 1 9 ASP CA 4.500 . 9.000 3.745 3.745 3.745 . 0 0 "[ ]" 1 17 1 8 THR CA 1 34 ASP CB 4.500 . 9.000 12.997 12.997 12.997 3.997 1 1 [+] 1 18 1 8 THR CB 1 9 ASP CA 4.500 . 9.000 4.187 4.187 4.187 . 0 0 "[ ]" 1 19 1 8 THR CB 1 27 GLU CD 4.500 . 9.000 6.036 6.036 6.036 . 0 0 "[ ]" 1 20 1 8 THR CB 1 35 SER CA 4.500 . 9.000 10.556 10.556 10.556 1.556 1 1 [+] 1 21 1 8 THR CG2 1 13 ALA CA 4.500 . 9.000 6.807 6.807 6.807 . 0 0 "[ ]" 1 22 1 8 THR CG2 1 10 ILE CA 4.500 . 9.000 6.548 6.548 6.548 . 0 0 "[ ]" 1 23 1 8 THR CG2 1 15 GLY CA 4.500 . 9.000 6.816 6.816 6.816 . 0 0 "[ ]" 1 24 1 8 THR CG2 1 24 GLY CA 4.500 . 9.000 4.730 4.730 4.730 . 0 0 "[ ]" 1 25 1 9 ASP CA 1 30 GLY CA 4.500 . 9.000 3.633 3.633 3.633 . 0 0 "[ ]" 1 26 1 9 ASP CA 1 17 ILE CD1 4.500 . 9.000 6.106 6.106 6.106 . 0 0 "[ ]" 1 27 1 9 ASP CB 1 12 ALA CA 4.500 . 9.000 4.123 4.123 4.123 . 0 0 "[ ]" 1 28 1 10 ILE C 1 47 ALA CA 4.500 . 9.000 11.375 11.375 11.375 2.375 1 1 [+] 1 29 1 10 ILE CA 1 11 LEU CD2 4.500 . 9.000 7.287 7.287 7.287 . 0 0 "[ ]" 1 30 1 11 LEU CD2 1 12 ALA CA 4.500 . 9.000 5.527 5.527 5.527 . 0 0 "[ ]" 1 31 1 11 LEU CG 1 12 ALA CA 4.500 . 9.000 4.438 4.438 4.438 . 0 0 "[ ]" 1 32 1 12 ALA CA 1 18 PHE CB 4.500 . 9.000 5.366 5.366 5.366 . 0 0 "[ ]" 1 33 1 12 ALA CA 1 24 GLY CA 2.500 . 5.000 9.445 9.445 9.445 4.445 1 1 [+] 1 34 1 12 ALA CA 1 35 SER CA 4.500 . 9.000 16.424 16.424 16.424 7.424 1 1 [+] 1 35 1 13 ALA CA 1 17 ILE CA 4.500 . 9.000 3.582 3.582 3.582 . 0 0 "[ ]" 1 36 1 13 ALA CA 1 17 ILE CD1 4.500 . 9.000 3.954 3.954 3.954 . 0 0 "[ ]" 1 37 1 13 ALA CB 1 35 SER CA 4.500 . 9.000 4.862 4.862 4.862 . 0 0 "[ ]" 1 38 1 13 ALA CB 1 35 SER CA 4.500 . 9.000 4.862 4.862 4.862 . 0 0 "[ ]" 1 39 1 15 GLY CA 1 21 MET CB 4.500 . 9.000 5.873 5.873 5.873 . 0 0 "[ ]" 1 40 1 17 ILE CA 1 18 PHE CB 4.500 . 9.000 4.467 4.467 4.467 . 0 0 "[ ]" 1 41 1 17 ILE CA 1 21 MET CB 4.500 . 9.000 4.617 4.617 4.617 . 0 0 "[ ]" 1 42 1 17 ILE CA 1 21 MET CA 4.500 . 9.000 3.378 3.378 3.378 . 0 0 "[ ]" 1 43 1 17 ILE CA 1 21 MET CE 4.500 . 9.000 7.018 7.018 7.018 . 0 0 "[ ]" 1 44 1 19 GLU CB 1 47 ALA CA 4.500 . 9.000 8.571 8.571 8.571 . 0 0 "[ ]" 1 45 1 23 GLU CB 1 24 GLY CA 4.500 . 9.000 4.268 4.268 4.268 . 0 0 "[ ]" 1 46 1 23 GLU CG 1 35 SER CA 4.500 . 9.000 6.321 6.321 6.321 . 0 0 "[ ]" 1 47 1 24 GLY CA 1 25 HIS CA 4.500 . 9.000 3.783 3.783 3.783 . 0 0 "[ ]" 1 48 1 25 HIS CA 1 28 THR CG2 4.500 . 9.000 6.486 6.486 6.486 . 0 0 "[ ]" 1 49 1 25 HIS CA 1 43 ILE CD1 4.500 . 9.000 8.114 8.114 8.114 . 0 0 "[ ]" 1 50 1 26 TRP CA 1 28 THR CA 4.500 . 9.000 3.706 3.706 3.706 . 0 0 "[ ]" 1 51 1 26 TRP CA 1 28 THR CA 4.500 . 9.000 3.730 3.730 3.730 . 0 0 "[ ]" 1 52 1 26 TRP CA 1 29 VAL C 4.500 . 9.000 3.831 3.831 3.831 . 0 0 "[ ]" 1 53 1 26 TRP CA 1 29 VAL CG2 4.500 . 9.000 5.058 5.058 5.058 . 0 0 "[ ]" 1 54 1 36 LEU CG 1 37 GLY CA 4.500 . 9.000 4.174 4.174 4.174 . 0 0 "[ ]" 1 stop_ save_
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