NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
598168 | 2mx7 | 25395 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mx7 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 59 _Distance_constraint_stats_list.Viol_count 191 _Distance_constraint_stats_list.Viol_total 105.497 _Distance_constraint_stats_list.Viol_max 0.252 _Distance_constraint_stats_list.Viol_rms 0.0359 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0179 _Distance_constraint_stats_list.Viol_average_violations_only 0.0552 _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 24 PRO 0.024 0.014 1 0 "[ . 1]" 1 25 ASP 0.117 0.040 1 0 "[ . 1]" 1 26 ALA 0.036 0.036 4 0 "[ . 1]" 1 27 TYR 0.064 0.033 6 0 "[ . 1]" 1 28 LYS 0.842 0.127 5 0 "[ . 1]" 1 29 LYS 0.762 0.084 2 0 "[ . 1]" 1 30 ILE 1.413 0.176 2 0 "[ . 1]" 1 31 LEU 0.064 0.033 6 0 "[ . 1]" 1 32 GLU 0.818 0.127 5 0 "[ . 1]" 1 33 THR 0.644 0.084 2 0 "[ . 1]" 1 34 THR 1.377 0.176 2 0 "[ . 1]" 1 42 THR 0.183 0.053 9 0 "[ . 1]" 1 44 LYS 1.119 0.139 3 0 "[ . 1]" 1 45 LEU 0.132 0.037 4 0 "[ . 1]" 1 46 TYR 0.475 0.062 8 0 "[ . 1]" 1 47 PRO 0.018 0.016 7 0 "[ . 1]" 1 48 ILE 1.262 0.139 3 0 "[ . 1]" 1 49 LEU 0.132 0.037 4 0 "[ . 1]" 1 50 MET 0.292 0.062 8 0 "[ . 1]" 1 51 SER 0.018 0.016 7 0 "[ . 1]" 1 52 SER 0.143 0.062 10 0 "[ . 1]" 1 56 ARG 0.268 0.053 1 0 "[ . 1]" 1 57 GLU 0.029 0.029 5 0 "[ . 1]" 1 58 THR 1.020 0.093 6 0 "[ . 1]" 1 59 LEU 1.054 0.144 8 0 "[ . 1]" 1 60 GLY 1.755 0.252 1 0 "[ . 1]" 1 61 GLN 0.198 0.051 7 0 "[ . 1]" 1 62 ILE 1.020 0.093 6 0 "[ . 1]" 1 63 TRP 1.054 0.144 8 0 "[ . 1]" 1 64 ALA 1.486 0.252 1 0 "[ . 1]" 1 65 LEU 0.169 0.051 7 0 "[ . 1]" 1 76 LYS 0.285 0.077 9 0 "[ . 1]" 1 77 GLU 0.594 0.116 2 0 "[ . 1]" 1 78 GLU 0.199 0.070 4 0 "[ . 1]" 1 79 LEU 0.180 0.067 4 0 "[ . 1]" 1 80 TYR 0.406 0.121 10 0 "[ . 1]" 1 81 THR 0.659 0.116 2 0 "[ . 1]" 1 82 VAL 0.199 0.070 4 0 "[ . 1]" 1 83 LEU 0.185 0.067 4 0 "[ . 1]" 1 84 ALA 0.121 0.121 10 0 "[ . 1]" 1 85 MET 0.136 0.049 3 0 "[ . 1]" 1 86 ILE 0.035 0.027 5 0 "[ . 1]" 1 87 ALA 0.006 0.006 10 0 "[ . 1]" 1 88 VAL 0.000 0.000 . 0 "[ . 1]" 1 89 THR 0.071 0.049 3 0 "[ . 1]" 1 90 GLN 0.035 0.027 5 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 24 PRO O 1 28 LYS N 2.800 2.800 3.300 3.235 3.119 3.314 0.014 1 0 "[ . 1]" 1 2 1 25 ASP O 1 29 LYS H 1.800 . 2.300 1.943 1.853 2.025 . 0 0 "[ . 1]" 1 3 1 25 ASP O 1 29 LYS N 2.800 2.800 3.300 2.839 2.760 2.924 0.040 1 0 "[ . 1]" 1 4 1 26 ALA O 1 30 ILE H 1.800 . 2.300 2.088 1.974 2.336 0.036 4 0 "[ . 1]" 1 5 1 26 ALA O 1 30 ILE N 2.800 2.800 3.300 3.008 2.866 3.273 . 0 0 "[ . 1]" 1 6 1 27 TYR O 1 31 LEU H 1.800 . 2.300 1.947 1.796 2.170 0.004 6 0 "[ . 1]" 1 7 1 27 TYR O 1 31 LEU N 2.800 2.800 3.300 2.902 2.767 3.126 0.033 6 0 "[ . 1]" 1 8 1 28 LYS O 1 32 GLU H 1.800 . 2.300 2.338 2.193 2.427 0.127 5 0 "[ . 1]" 1 9 1 28 LYS O 1 32 GLU N 2.800 2.800 3.300 3.278 3.158 3.384 0.084 5 0 "[ . 1]" 1 10 1 29 LYS O 1 33 THR H 1.800 . 2.300 1.800 1.769 1.863 0.031 2 0 "[ . 1]" 1 11 1 29 LYS O 1 33 THR N 2.800 2.800 3.300 2.745 2.716 2.794 0.084 2 0 "[ . 1]" 1 12 1 30 ILE O 1 34 THR H 1.800 . 2.300 1.806 1.748 1.880 0.052 3 0 "[ . 1]" 1 13 1 30 ILE O 1 34 THR N 2.800 2.800 3.300 2.682 2.624 2.752 0.176 2 0 "[ . 1]" 1 14 1 42 THR O 1 46 TYR H 1.800 . 2.300 2.276 2.077 2.353 0.053 9 0 "[ . 1]" 1 15 1 42 THR O 1 46 TYR N 2.800 2.800 3.300 3.164 3.009 3.272 . 0 0 "[ . 1]" 1 16 1 44 LYS O 1 48 ILE H 1.800 . 2.300 2.343 2.101 2.439 0.139 3 0 "[ . 1]" 1 17 1 44 LYS O 1 48 ILE N 2.800 2.800 3.300 3.322 3.077 3.416 0.116 3 0 "[ . 1]" 1 18 1 45 LEU O 1 49 LEU H 1.800 . 2.300 2.049 1.929 2.329 0.029 1 0 "[ . 1]" 1 19 1 45 LEU O 1 49 LEU N 2.800 2.800 3.300 2.848 2.763 3.141 0.037 4 0 "[ . 1]" 1 20 1 46 TYR O 1 50 MET H 1.800 . 2.300 1.875 1.756 2.040 0.044 8 0 "[ . 1]" 1 21 1 46 TYR O 1 50 MET N 2.800 2.800 3.300 2.822 2.738 2.960 0.062 8 0 "[ . 1]" 1 22 1 47 PRO O 1 51 SER H 1.800 . 2.300 2.158 1.952 2.303 0.003 8 0 "[ . 1]" 1 23 1 47 PRO O 1 51 SER N 2.800 2.800 3.300 2.963 2.784 3.119 0.016 7 0 "[ . 1]" 1 24 1 48 ILE O 1 52 SER H 1.800 . 2.300 2.273 2.097 2.362 0.062 10 0 "[ . 1]" 1 25 1 48 ILE O 1 52 SER N 2.800 2.800 3.300 2.987 2.832 3.106 . 0 0 "[ . 1]" 1 26 1 56 ARG O 1 60 GLY H 1.800 . 2.300 2.317 2.206 2.353 0.053 1 0 "[ . 1]" 1 27 1 56 ARG O 1 60 GLY N 2.800 2.800 3.300 3.252 3.175 3.303 0.003 8 0 "[ . 1]" 1 28 1 57 GLU O 1 61 GLN H 1.800 . 2.300 2.216 2.067 2.329 0.029 5 0 "[ . 1]" 1 29 1 57 GLU O 1 61 GLN N 2.800 2.800 3.300 3.085 2.954 3.164 . 0 0 "[ . 1]" 1 30 1 58 THR O 1 62 ILE H 1.800 . 2.300 1.765 1.735 1.788 0.065 4 0 "[ . 1]" 1 31 1 58 THR O 1 62 ILE N 2.800 2.800 3.300 2.733 2.707 2.751 0.093 6 0 "[ . 1]" 1 32 1 59 LEU O 1 63 TRP H 1.800 . 2.300 2.405 2.349 2.444 0.144 8 0 "[ . 1]" 1 33 1 59 LEU O 1 63 TRP N 2.800 2.800 3.300 3.219 3.137 3.270 . 0 0 "[ . 1]" 1 34 1 60 GLY O 1 64 ALA H 1.800 . 2.300 2.449 2.363 2.552 0.252 1 0 "[ . 1]" 1 35 1 60 GLY O 1 64 ALA N 2.800 2.800 3.300 3.140 3.082 3.218 . 0 0 "[ . 1]" 1 36 1 61 GLN O 1 65 LEU H 1.800 . 2.300 2.188 2.044 2.342 0.042 3 0 "[ . 1]" 1 37 1 61 GLN O 1 65 LEU N 2.800 2.800 3.300 2.822 2.749 2.921 0.051 7 0 "[ . 1]" 1 38 1 76 LYS O 1 80 TYR H 1.800 . 2.300 2.229 1.883 2.377 0.077 9 0 "[ . 1]" 1 39 1 76 LYS O 1 80 TYR N 2.800 2.800 3.300 3.014 2.791 3.196 0.009 5 0 "[ . 1]" 1 40 1 77 GLU O 1 81 THR H 1.800 . 2.300 2.318 1.967 2.416 0.116 2 0 "[ . 1]" 1 41 1 77 GLU O 1 81 THR N 2.800 2.800 3.300 3.216 2.902 3.327 0.027 4 0 "[ . 1]" 1 42 1 78 GLU O 1 82 VAL H 1.800 . 2.300 2.281 2.059 2.370 0.070 4 0 "[ . 1]" 1 43 1 78 GLU O 1 82 VAL N 2.800 2.800 3.300 3.082 2.891 3.159 . 0 0 "[ . 1]" 1 44 1 79 LEU O 1 83 LEU H 1.800 . 2.300 1.969 1.745 2.206 0.055 4 0 "[ . 1]" 1 45 1 79 LEU O 1 83 LEU N 2.800 2.800 3.300 2.922 2.733 3.147 0.067 4 0 "[ . 1]" 1 46 1 80 TYR O 1 84 ALA H 1.800 . 2.300 1.964 1.800 2.052 . 0 0 "[ . 1]" 1 47 1 80 TYR O 1 84 ALA N 2.800 2.800 3.300 2.873 2.679 2.955 0.121 10 0 "[ . 1]" 1 48 1 81 THR O 1 85 MET H 1.800 . 2.300 2.221 2.053 2.331 0.031 1 0 "[ . 1]" 1 49 1 81 THR O 1 85 MET N 2.800 2.800 3.300 3.095 2.950 3.241 . 0 0 "[ . 1]" 1 50 1 82 VAL O 1 86 ILE H 1.800 . 2.300 2.049 1.959 2.154 . 0 0 "[ . 1]" 1 51 1 82 VAL O 1 86 ILE N 2.800 2.800 3.300 2.941 2.813 3.056 . 0 0 "[ . 1]" 1 52 1 83 LEU O 1 87 ALA H 1.800 . 2.300 2.039 1.835 2.195 . 0 0 "[ . 1]" 1 53 1 83 LEU O 1 87 ALA N 2.800 2.800 3.300 2.987 2.794 3.132 0.006 10 0 "[ . 1]" 1 54 1 84 ALA O 1 88 VAL H 1.800 . 2.300 1.972 1.928 2.091 . 0 0 "[ . 1]" 1 55 1 84 ALA O 1 88 VAL N 2.800 2.800 3.300 2.932 2.887 3.059 . 0 0 "[ . 1]" 1 56 1 85 MET O 1 89 THR H 1.800 . 2.300 2.168 2.021 2.349 0.049 3 0 "[ . 1]" 1 57 1 85 MET O 1 89 THR N 2.800 2.800 3.300 3.002 2.874 3.144 . 0 0 "[ . 1]" 1 58 1 86 ILE O 1 90 GLN H 1.800 . 2.300 1.893 1.792 2.012 0.008 5 0 "[ . 1]" 1 59 1 86 ILE O 1 90 GLN N 2.800 2.800 3.300 2.874 2.773 2.994 0.027 5 0 "[ . 1]" 1 stop_ save_
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