NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
642565 | 2yh0 | 17622 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yh0 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 101 _Distance_constraint_stats_list.Viol_count 251 _Distance_constraint_stats_list.Viol_total 79.370 _Distance_constraint_stats_list.Viol_max 0.106 _Distance_constraint_stats_list.Viol_rms 0.0185 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0079 _Distance_constraint_stats_list.Viol_average_violations_only 0.0316 _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 7 LEU 0.109 0.029 6 0 "[ . 1]" 1 8 TYR 0.316 0.055 4 0 "[ . 1]" 1 9 VAL 0.018 0.009 5 0 "[ . 1]" 1 10 GLY 0.101 0.030 3 0 "[ . 1]" 1 19 GLU 0.000 0.000 . 0 "[ . 1]" 1 20 ALA 0.035 0.035 8 0 "[ . 1]" 1 21 MET 0.013 0.013 10 0 "[ . 1]" 1 22 MET 0.047 0.026 2 0 "[ . 1]" 1 23 ASP 0.029 0.018 7 0 "[ . 1]" 1 24 PHE 0.035 0.035 8 0 "[ . 1]" 1 25 PHE 0.044 0.031 6 0 "[ . 1]" 1 26 ASN 0.058 0.026 2 0 "[ . 1]" 1 27 ALA 0.151 0.046 7 0 "[ . 1]" 1 28 GLN 0.000 0.000 . 0 "[ . 1]" 1 29 MET 0.031 0.031 6 0 "[ . 1]" 1 30 ARG 0.011 0.010 10 0 "[ . 1]" 1 31 LEU 0.122 0.046 7 0 "[ . 1]" 1 44 ALA 0.143 0.037 10 0 "[ . 1]" 1 46 GLN 0.194 0.055 10 0 "[ . 1]" 1 48 ASN 0.251 0.065 4 0 "[ . 1]" 1 53 PHE 0.251 0.065 4 0 "[ . 1]" 1 54 ALA 0.018 0.009 5 0 "[ . 1]" 1 55 PHE 0.194 0.055 10 0 "[ . 1]" 1 56 LEU 0.109 0.029 6 0 "[ . 1]" 1 57 GLU 0.143 0.037 10 0 "[ . 1]" 1 63 GLU 0.732 0.097 8 0 "[ . 1]" 1 64 THR 0.595 0.088 10 0 "[ . 1]" 1 65 THR 0.626 0.093 10 0 "[ . 1]" 1 66 GLN 0.773 0.097 8 0 "[ . 1]" 1 67 ALA 0.650 0.088 10 0 "[ . 1]" 1 68 MET 0.703 0.093 10 0 "[ . 1]" 1 69 ALA 0.041 0.027 3 0 "[ . 1]" 1 70 PHE 0.055 0.034 4 0 "[ . 1]" 1 71 ASP 0.077 0.029 1 0 "[ . 1]" 1 81 LYS 0.101 0.030 3 0 "[ . 1]" 1 83 ARG 0.316 0.055 4 0 "[ . 1]" 1 117 LEU 0.496 0.056 2 0 "[ . 1]" 1 118 PHE 1.065 0.100 1 0 "[ . 1]" 1 119 ILE 0.065 0.030 9 0 "[ . 1]" 1 120 GLY 0.293 0.044 8 0 "[ . 1]" 1 128 ASP 0.000 0.000 . 0 "[ . 1]" 1 129 ASP 0.126 0.060 10 0 "[ . 1]" 1 130 GLN 0.000 0.000 . 0 "[ . 1]" 1 131 VAL 0.018 0.012 7 0 "[ . 1]" 1 132 LYS 0.357 0.106 7 0 "[ . 1]" 1 133 GLU 0.445 0.074 4 0 "[ . 1]" 1 134 LEU 0.000 0.000 . 0 "[ . 1]" 1 135 LEU 0.018 0.012 7 0 "[ . 1]" 1 136 THR 0.357 0.106 7 0 "[ . 1]" 1 137 SER 0.319 0.074 4 0 "[ . 1]" 1 143 ALA 0.456 0.075 10 0 "[ . 1]" 1 145 ASN 0.000 0.000 . 0 "[ . 1]" 1 147 VAL 0.352 0.076 4 0 "[ . 1]" 1 158 TYR 0.352 0.076 4 0 "[ . 1]" 1 159 ALA 0.065 0.030 9 0 "[ . 1]" 1 160 PHE 0.000 0.000 . 0 "[ . 1]" 1 161 CYS 0.496 0.056 2 0 "[ . 1]" 1 162 GLU 0.456 0.075 10 0 "[ . 1]" 1 168 VAL 0.338 0.073 10 0 "[ . 1]" 1 169 THR 0.107 0.064 2 0 "[ . 1]" 1 170 ASP 0.038 0.030 4 0 "[ . 1]" 1 171 GLN 0.100 0.033 5 0 "[ . 1]" 1 172 ALA 0.600 0.073 10 0 "[ . 1]" 1 173 ILE 0.107 0.064 2 0 "[ . 1]" 1 174 ALA 0.038 0.030 4 0 "[ . 1]" 1 175 GLY 0.100 0.033 5 0 "[ . 1]" 1 176 LEU 0.262 0.054 10 0 "[ . 1]" 1 187 LEU 0.293 0.044 8 0 "[ . 1]" 1 189 GLN 1.065 0.100 1 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 7 LEU H 1 56 LEU O 1.800 . 2.300 1.968 1.830 2.304 0.004 4 0 "[ . 1]" 1 2 1 7 LEU N 1 56 LEU O 2.800 2.800 3.300 2.883 2.771 3.226 0.029 6 0 "[ . 1]" 1 3 1 7 LEU O 1 56 LEU H 1.800 . 2.300 2.095 1.934 2.311 0.011 7 0 "[ . 1]" 1 4 1 7 LEU O 1 56 LEU N 2.800 2.800 3.300 3.028 2.877 3.258 . 0 0 "[ . 1]" 1 5 1 8 TYR H 1 83 ARG O 1.800 . 2.300 1.879 1.794 2.065 0.006 2 0 "[ . 1]" 1 6 1 8 TYR N 1 83 ARG O 2.800 2.800 3.300 2.805 2.745 2.980 0.055 4 0 "[ . 1]" 1 7 1 8 TYR O 1 83 ARG H 1.800 . 2.300 1.872 1.779 2.063 0.021 6 0 "[ . 1]" 1 8 1 8 TYR O 1 83 ARG N 2.800 2.800 3.300 2.852 2.761 3.044 0.039 3 0 "[ . 1]" 1 9 1 9 VAL H 1 54 ALA O 1.800 . 2.300 1.994 1.879 2.090 . 0 0 "[ . 1]" 1 10 1 9 VAL N 1 54 ALA O 2.800 2.800 3.300 2.962 2.847 3.063 . 0 0 "[ . 1]" 1 11 1 9 VAL O 1 54 ALA H 1.800 . 2.300 1.938 1.873 2.035 . 0 0 "[ . 1]" 1 12 1 9 VAL O 1 54 ALA N 2.800 2.800 3.300 2.831 2.791 2.901 0.009 5 0 "[ . 1]" 1 13 1 10 GLY H 1 81 LYS O 1.800 . 2.300 1.865 1.831 1.913 . 0 0 "[ . 1]" 1 14 1 10 GLY N 1 81 LYS O 2.800 2.800 3.300 2.795 2.770 2.823 0.030 3 0 "[ . 1]" 1 15 1 10 GLY O 1 81 LYS H 1.800 . 2.300 1.985 1.902 2.104 . 0 0 "[ . 1]" 1 16 1 10 GLY O 1 81 LYS N 2.800 2.800 3.300 2.927 2.835 3.039 . 0 0 "[ . 1]" 1 17 1 19 GLU O 1 23 ASP H 1.800 . 2.300 1.942 1.834 2.047 . 0 0 "[ . 1]" 1 18 1 19 GLU O 1 23 ASP N 2.800 2.800 3.300 2.901 2.803 3.004 . 0 0 "[ . 1]" 1 19 1 20 ALA O 1 24 PHE H 1.800 . 2.300 2.052 1.802 2.128 . 0 0 "[ . 1]" 1 20 1 20 ALA O 1 24 PHE N 2.800 2.800 3.300 2.942 2.765 3.015 0.035 8 0 "[ . 1]" 1 21 1 21 MET O 1 25 PHE H 1.800 . 2.300 2.197 2.051 2.313 0.013 10 0 "[ . 1]" 1 22 1 21 MET O 1 25 PHE N 2.800 2.800 3.300 3.153 3.003 3.264 . 0 0 "[ . 1]" 1 23 1 22 MET O 1 26 ASN H 1.800 . 2.300 2.047 1.866 2.326 0.026 2 0 "[ . 1]" 1 24 1 22 MET O 1 26 ASN N 2.800 2.800 3.300 3.010 2.840 3.265 . 0 0 "[ . 1]" 1 25 1 23 ASP O 1 27 ALA H 1.800 . 2.300 1.905 1.836 1.976 . 0 0 "[ . 1]" 1 26 1 23 ASP O 1 27 ALA N 2.800 2.800 3.300 2.830 2.782 2.921 0.018 7 0 "[ . 1]" 1 27 1 24 PHE O 1 28 GLN H 1.800 . 2.300 1.998 1.904 2.141 . 0 0 "[ . 1]" 1 28 1 24 PHE O 1 28 GLN N 2.800 2.800 3.300 2.952 2.859 3.088 . 0 0 "[ . 1]" 1 29 1 25 PHE O 1 29 MET H 1.800 . 2.300 1.980 1.873 2.115 . 0 0 "[ . 1]" 1 30 1 25 PHE O 1 29 MET N 2.800 2.800 3.300 2.894 2.769 3.006 0.031 6 0 "[ . 1]" 1 31 1 26 ASN O 1 30 ARG H 1.800 . 2.300 2.114 1.954 2.310 0.010 10 0 "[ . 1]" 1 32 1 26 ASN O 1 30 ARG N 2.800 2.800 3.300 3.036 2.878 3.256 . 0 0 "[ . 1]" 1 33 1 27 ALA O 1 31 LEU H 1.800 . 2.300 1.829 1.754 2.063 0.046 7 0 "[ . 1]" 1 34 1 44 ALA H 1 57 GLU O 1.800 . 2.300 2.128 1.842 2.337 0.037 10 0 "[ . 1]" 1 35 1 44 ALA N 1 57 GLU O 2.800 2.800 3.300 3.084 2.819 3.302 0.002 10 0 "[ . 1]" 1 36 1 44 ALA O 1 57 GLU H 1.800 . 2.300 1.908 1.831 2.065 . 0 0 "[ . 1]" 1 37 1 44 ALA O 1 57 GLU N 2.800 2.800 3.300 2.851 2.775 3.005 0.025 2 0 "[ . 1]" 1 38 1 46 GLN O 1 55 PHE H 1.800 . 2.300 1.847 1.794 1.970 0.006 7 0 "[ . 1]" 1 39 1 46 GLN O 1 55 PHE N 2.800 2.800 3.300 2.804 2.745 2.914 0.055 10 0 "[ . 1]" 1 40 1 48 ASN H 1 53 PHE O 1.800 . 2.300 1.873 1.776 2.003 0.024 4 0 "[ . 1]" 1 41 1 48 ASN N 1 53 PHE O 2.800 2.800 3.300 2.790 2.735 2.900 0.065 4 0 "[ . 1]" 1 42 1 48 ASN O 1 53 PHE H 1.800 . 2.300 1.995 1.856 2.140 . 0 0 "[ . 1]" 1 43 1 48 ASN O 1 53 PHE N 2.800 2.800 3.300 2.944 2.805 3.078 . 0 0 "[ . 1]" 1 44 1 63 GLU O 1 66 GLN H 1.800 . 2.300 2.373 2.326 2.397 0.097 8 0 "[ . 1]" 1 45 1 63 GLU O 1 66 GLN N 2.800 2.800 3.300 2.990 2.962 3.025 . 0 0 "[ . 1]" 1 46 1 64 THR O 1 67 ALA H 1.800 . 2.300 2.359 2.332 2.388 0.088 10 0 "[ . 1]" 1 47 1 64 THR O 1 67 ALA N 2.800 2.800 3.300 3.068 3.012 3.125 . 0 0 "[ . 1]" 1 48 1 65 THR O 1 68 MET H 1.800 . 2.300 2.362 2.333 2.393 0.093 10 0 "[ . 1]" 1 49 1 65 THR O 1 68 MET N 2.800 2.800 3.300 3.239 3.121 3.303 0.003 10 0 "[ . 1]" 1 50 1 66 GLN O 1 69 ALA H 1.800 . 2.300 2.162 1.981 2.327 0.027 3 0 "[ . 1]" 1 51 1 66 GLN O 1 69 ALA N 2.800 2.800 3.300 3.104 2.916 3.270 . 0 0 "[ . 1]" 1 52 1 67 ALA O 1 70 PHE H 1.800 . 2.300 2.225 2.090 2.334 0.034 4 0 "[ . 1]" 1 53 1 67 ALA O 1 70 PHE N 2.800 2.800 3.300 3.161 3.015 3.262 . 0 0 "[ . 1]" 1 54 1 68 MET O 1 71 ASP H 1.800 . 2.300 2.266 2.097 2.329 0.029 1 0 "[ . 1]" 1 55 1 68 MET O 1 71 ASP N 2.800 2.800 3.300 3.164 2.978 3.237 . 0 0 "[ . 1]" 1 56 1 117 LEU H 1 161 CYS O 1.800 . 2.300 1.803 1.776 1.833 0.024 6 0 "[ . 1]" 1 57 1 117 LEU N 1 161 CYS O 2.800 2.800 3.300 2.760 2.744 2.771 0.056 2 0 "[ . 1]" 1 58 1 117 LEU O 1 161 CYS H 1.800 . 2.300 1.979 1.815 2.246 . 0 0 "[ . 1]" 1 59 1 117 LEU O 1 161 CYS N 2.800 2.800 3.300 2.945 2.786 3.184 0.014 3 0 "[ . 1]" 1 60 1 118 PHE H 1 189 GLN O 1.800 . 2.300 1.815 1.742 1.909 0.058 5 0 "[ . 1]" 1 61 1 118 PHE N 1 189 GLN O 2.800 2.800 3.300 2.730 2.700 2.794 0.100 1 0 "[ . 1]" 1 62 1 118 PHE O 1 189 GLN H 1.800 . 2.300 2.186 1.987 2.358 0.058 1 0 "[ . 1]" 1 63 1 118 PHE O 1 189 GLN N 2.800 2.800 3.300 3.134 2.961 3.312 0.012 1 0 "[ . 1]" 1 64 1 119 ILE H 1 159 ALA O 1.800 . 2.300 1.941 1.848 2.140 . 0 0 "[ . 1]" 1 65 1 119 ILE N 1 159 ALA O 2.800 2.800 3.300 2.899 2.790 3.105 0.010 3 0 "[ . 1]" 1 66 1 119 ILE O 1 159 ALA H 1.800 . 2.300 1.949 1.834 2.169 . 0 0 "[ . 1]" 1 67 1 119 ILE O 1 159 ALA N 2.800 2.800 3.300 2.863 2.770 3.082 0.030 9 0 "[ . 1]" 1 68 1 120 GLY H 1 187 LEU O 1.800 . 2.300 1.869 1.789 2.041 0.011 9 0 "[ . 1]" 1 69 1 120 GLY N 1 187 LEU O 2.800 2.800 3.300 2.843 2.756 3.020 0.044 8 0 "[ . 1]" 1 70 1 120 GLY O 1 187 LEU H 1.800 . 2.300 1.833 1.782 1.919 0.018 9 0 "[ . 1]" 1 71 1 120 GLY O 1 187 LEU N 2.800 2.800 3.300 2.789 2.760 2.849 0.040 9 0 "[ . 1]" 1 72 1 128 ASP O 1 132 LYS H 1.800 . 2.300 2.040 1.849 2.175 . 0 0 "[ . 1]" 1 73 1 128 ASP O 1 132 LYS N 2.800 2.800 3.300 2.997 2.817 3.133 . 0 0 "[ . 1]" 1 74 1 129 ASP O 1 133 GLU H 1.800 . 2.300 2.086 1.866 2.360 0.060 10 0 "[ . 1]" 1 75 1 129 ASP O 1 133 GLU N 2.800 2.800 3.300 3.043 2.831 3.318 0.018 10 0 "[ . 1]" 1 76 1 130 GLN O 1 134 LEU H 1.800 . 2.300 2.040 1.906 2.242 . 0 0 "[ . 1]" 1 77 1 130 GLN O 1 134 LEU N 2.800 2.800 3.300 2.994 2.858 3.199 . 0 0 "[ . 1]" 1 78 1 131 VAL O 1 135 LEU H 1.800 . 2.300 2.178 2.063 2.312 0.012 7 0 "[ . 1]" 1 79 1 132 LYS O 1 136 THR H 1.800 . 2.300 1.857 1.802 1.895 . 0 0 "[ . 1]" 1 80 1 132 LYS O 1 136 THR N 2.800 2.800 3.300 2.764 2.694 2.795 0.106 7 0 "[ . 1]" 1 81 1 133 GLU O 1 137 SER H 1.800 . 2.300 2.283 2.008 2.374 0.074 4 0 "[ . 1]" 1 82 1 143 ALA H 1 162 GLU O 1.800 . 2.300 2.316 2.158 2.375 0.075 10 0 "[ . 1]" 1 83 1 143 ALA N 1 162 GLU O 2.800 2.800 3.300 3.252 3.104 3.320 0.020 5 0 "[ . 1]" 1 84 1 143 ALA O 1 162 GLU H 1.800 . 2.300 1.933 1.791 2.123 0.009 5 0 "[ . 1]" 1 85 1 143 ALA O 1 162 GLU N 2.800 2.800 3.300 2.858 2.748 3.037 0.052 5 0 "[ . 1]" 1 86 1 145 ASN H 1 160 PHE O 1.800 . 2.300 1.996 1.928 2.086 . 0 0 "[ . 1]" 1 87 1 145 ASN N 1 160 PHE O 2.800 2.800 3.300 2.961 2.896 3.054 . 0 0 "[ . 1]" 1 88 1 145 ASN O 1 160 PHE H 1.800 . 2.300 1.987 1.901 2.063 . 0 0 "[ . 1]" 1 89 1 145 ASN O 1 160 PHE N 2.800 2.800 3.300 2.955 2.880 3.021 . 0 0 "[ . 1]" 1 90 1 147 VAL H 1 158 TYR O 1.800 . 2.300 2.331 2.266 2.376 0.076 4 0 "[ . 1]" 1 91 1 147 VAL N 1 158 TYR O 2.800 2.800 3.300 3.216 3.121 3.306 0.006 4 0 "[ . 1]" 1 92 1 168 VAL O 1 172 ALA H 1.800 . 2.300 1.863 1.784 2.088 0.016 10 0 "[ . 1]" 1 93 1 168 VAL O 1 172 ALA N 2.800 2.800 3.300 2.787 2.727 2.989 0.073 10 0 "[ . 1]" 1 94 1 169 THR O 1 173 ILE H 1.800 . 2.300 2.154 1.861 2.364 0.064 2 0 "[ . 1]" 1 95 1 169 THR O 1 173 ILE N 2.800 2.800 3.300 3.091 2.839 3.302 0.002 2 0 "[ . 1]" 1 96 1 170 ASP O 1 174 ALA H 1.800 . 2.300 2.117 1.921 2.330 0.030 4 0 "[ . 1]" 1 97 1 170 ASP O 1 174 ALA N 2.800 2.800 3.300 3.035 2.872 3.202 . 0 0 "[ . 1]" 1 98 1 171 GLN O 1 175 GLY H 1.800 . 2.300 2.079 1.793 2.333 0.033 5 0 "[ . 1]" 1 99 1 171 GLN O 1 175 GLY N 2.800 2.800 3.300 2.930 2.768 3.167 0.032 2 0 "[ . 1]" 1 100 1 172 ALA O 1 176 LEU H 1.800 . 2.300 1.831 1.782 1.948 0.018 7 0 "[ . 1]" 1 101 1 172 ALA O 1 176 LEU N 2.800 2.800 3.300 2.779 2.746 2.825 0.054 10 0 "[ . 1]" 1 stop_ save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 5:05:37 PM GMT (wattos1)