NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
524007 | 2lfu | 16679 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lfu 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 82 _Distance_constraint_stats_list.Viol_count 265 _Distance_constraint_stats_list.Viol_total 108.226 _Distance_constraint_stats_list.Viol_max 0.247 _Distance_constraint_stats_list.Viol_rms 0.0291 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0132 _Distance_constraint_stats_list.Viol_average_violations_only 0.0408 _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 73 GLY 1.059 0.151 1 0 "[ . 1]" 1 75 ALA 0.217 0.058 6 0 "[ . 1]" 1 77 TYR 0.319 0.084 9 0 "[ . 1]" 1 78 ASN 0.180 0.044 6 0 "[ . 1]" 1 79 GLY 0.226 0.050 10 0 "[ . 1]" 1 80 GLU 0.828 0.247 8 0 "[ . 1]" 1 81 VAL 1.657 0.194 3 0 "[ . 1]" 1 82 LEU 0.228 0.084 9 0 "[ . 1]" 1 83 HIS 0.641 0.131 1 0 "[ . 1]" 1 94 THR 0.641 0.131 1 0 "[ . 1]" 1 96 GLY 1.657 0.194 3 0 "[ . 1]" 1 97 ARG 1.069 0.130 7 0 "[ . 1]" 1 98 PHE 0.226 0.050 10 0 "[ . 1]" 1 99 ALA 0.171 0.039 9 0 "[ . 1]" 1 100 ALA 0.319 0.084 9 0 "[ . 1]" 1 101 LYS 0.554 0.109 6 0 "[ . 1]" 1 102 VAL 0.217 0.058 6 0 "[ . 1]" 1 103 ASP 0.394 0.083 10 0 "[ . 1]" 1 104 PHE 1.059 0.151 1 0 "[ . 1]" 1 108 SER 0.394 0.083 10 0 "[ . 1]" 1 109 VAL 0.054 0.021 1 0 "[ . 1]" 1 110 ASP 0.554 0.109 6 0 "[ . 1]" 1 112 ILE 0.171 0.039 9 0 "[ . 1]" 1 114 ASP 1.069 0.130 7 0 "[ . 1]" 1 127 LYS 0.397 0.084 2 0 "[ . 1]" 1 128 ALA 0.054 0.021 1 0 "[ . 1]" 1 135 PHE 0.049 0.026 8 0 "[ . 1]" 1 137 GLY 0.265 0.049 2 0 "[ . 1]" 1 138 THR 0.397 0.084 2 0 "[ . 1]" 1 147 VAL 0.265 0.049 2 0 "[ . 1]" 1 148 SER 0.406 0.070 1 0 "[ . 1]" 1 149 GLY 0.049 0.026 8 0 "[ . 1]" 1 150 ARG 0.423 0.053 3 0 "[ . 1]" 1 152 TYR 0.599 0.143 9 0 "[ . 1]" 1 158 GLU 0.599 0.143 9 0 "[ . 1]" 1 159 VAL 0.293 0.049 9 0 "[ . 1]" 1 160 ALA 0.423 0.053 3 0 "[ . 1]" 1 161 GLY 0.708 0.080 1 0 "[ . 1]" 1 162 LYS 0.406 0.070 1 0 "[ . 1]" 1 163 TYR 0.087 0.061 6 0 "[ . 1]" 1 176 GLY 0.087 0.061 6 0 "[ . 1]" 1 177 VAL 0.228 0.084 9 0 "[ . 1]" 1 178 PHE 0.708 0.080 1 0 "[ . 1]" 1 179 ALA 0.828 0.247 8 0 "[ . 1]" 1 180 GLY 0.293 0.049 9 0 "[ . 1]" 1 181 LYS 0.180 0.044 6 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 73 GLY O 1 104 PHE H 1.800 . 2.300 1.795 1.699 1.869 0.101 1 0 "[ . 1]" 1 2 1 73 GLY O 1 104 PHE N 2.800 2.800 3.300 2.724 2.649 2.800 0.151 1 0 "[ . 1]" 1 3 1 75 ALA H 1 102 VAL O 1.800 . 2.300 1.838 1.783 1.908 0.017 6 0 "[ . 1]" 1 4 1 75 ALA N 1 102 VAL O 2.800 2.800 3.300 2.796 2.742 2.867 0.058 6 0 "[ . 1]" 1 5 1 75 ALA O 1 102 VAL H 1.800 . 2.300 1.993 1.803 2.213 . 0 0 "[ . 1]" 1 6 1 75 ALA O 1 102 VAL N 2.800 2.800 3.300 2.954 2.758 3.175 0.042 10 0 "[ . 1]" 1 7 1 77 TYR H 1 100 ALA O 1.800 . 2.300 2.096 1.818 2.326 0.026 9 0 "[ . 1]" 1 8 1 77 TYR N 1 100 ALA O 2.800 2.800 3.300 3.005 2.785 3.219 0.015 3 0 "[ . 1]" 1 9 1 77 TYR O 1 100 ALA H 1.800 . 2.300 2.084 1.866 2.314 0.014 2 0 "[ . 1]" 1 10 1 77 TYR O 1 100 ALA N 2.800 2.800 3.300 2.791 2.716 2.940 0.084 9 0 "[ . 1]" 1 11 1 78 ASN H 1 181 LYS O 1.800 . 2.300 1.856 1.786 2.000 0.014 6 0 "[ . 1]" 1 12 1 78 ASN N 1 181 LYS O 2.800 2.800 3.300 2.812 2.756 2.947 0.044 6 0 "[ . 1]" 1 13 1 78 ASN O 1 181 LYS H 1.800 . 2.300 1.862 1.806 1.942 . 0 0 "[ . 1]" 1 14 1 78 ASN O 1 181 LYS N 2.800 2.800 3.300 2.808 2.776 2.860 0.024 4 0 "[ . 1]" 1 15 1 79 GLY H 1 98 PHE O 1.800 . 2.300 1.839 1.796 1.884 0.004 8 0 "[ . 1]" 1 16 1 79 GLY N 1 98 PHE O 2.800 2.800 3.300 2.789 2.766 2.856 0.034 8 0 "[ . 1]" 1 17 1 79 GLY O 1 98 PHE H 1.800 . 2.300 2.168 2.060 2.350 0.050 10 0 "[ . 1]" 1 18 1 79 GLY O 1 98 PHE N 2.800 2.800 3.300 3.059 2.943 3.226 . 0 0 "[ . 1]" 1 19 1 80 GLU O 1 179 ALA H 1.800 . 2.300 2.350 2.173 2.547 0.247 8 0 "[ . 1]" 1 20 1 80 GLU O 1 179 ALA N 2.800 2.800 3.300 3.242 3.101 3.378 0.078 8 0 "[ . 1]" 1 21 1 81 VAL H 1 96 GLY O 1.800 . 2.300 1.897 1.732 2.080 0.068 4 0 "[ . 1]" 1 22 1 81 VAL N 1 96 GLY O 2.800 2.800 3.300 2.855 2.699 3.011 0.101 4 0 "[ . 1]" 1 23 1 81 VAL O 1 96 GLY H 1.800 . 2.300 1.802 1.667 2.028 0.133 9 0 "[ . 1]" 1 24 1 81 VAL O 1 96 GLY N 2.800 2.800 3.300 2.740 2.606 2.933 0.194 3 0 "[ . 1]" 1 25 1 82 LEU H 1 177 VAL O 1.800 . 2.300 1.923 1.817 2.000 . 0 0 "[ . 1]" 1 26 1 82 LEU N 1 177 VAL O 2.800 2.800 3.300 2.784 2.716 2.838 0.084 9 0 "[ . 1]" 1 27 1 82 LEU O 1 177 VAL H 1.800 . 2.300 2.002 1.880 2.210 . 0 0 "[ . 1]" 1 28 1 82 LEU O 1 177 VAL N 2.800 2.800 3.300 2.919 2.799 3.161 0.001 6 0 "[ . 1]" 1 29 1 83 HIS H 1 94 THR O 1.800 . 2.300 2.177 1.706 2.431 0.131 1 0 "[ . 1]" 1 30 1 83 HIS N 1 94 THR O 2.800 2.800 3.300 3.105 2.682 3.351 0.118 10 0 "[ . 1]" 1 31 1 97 ARG H 1 114 ASP O 1.800 . 2.300 2.031 1.763 2.430 0.130 7 0 "[ . 1]" 1 32 1 97 ARG N 1 114 ASP O 2.800 2.800 3.300 2.975 2.741 3.403 0.103 7 0 "[ . 1]" 1 33 1 97 ARG O 1 114 ASP H 1.800 . 2.300 1.940 1.790 2.188 0.010 3 0 "[ . 1]" 1 34 1 97 ARG O 1 114 ASP N 2.800 2.800 3.300 2.783 2.690 2.960 0.110 4 0 "[ . 1]" 1 35 1 99 ALA H 1 112 ILE O 1.800 . 2.300 2.054 1.935 2.202 . 0 0 "[ . 1]" 1 36 1 99 ALA N 1 112 ILE O 2.800 2.800 3.300 2.978 2.877 3.135 . 0 0 "[ . 1]" 1 37 1 99 ALA O 1 112 ILE H 1.800 . 2.300 1.838 1.791 1.903 0.009 2 0 "[ . 1]" 1 38 1 99 ALA O 1 112 ILE N 2.800 2.800 3.300 2.791 2.761 2.834 0.039 9 0 "[ . 1]" 1 39 1 101 LYS H 1 110 ASP O 1.800 . 2.300 1.981 1.815 2.295 . 0 0 "[ . 1]" 1 40 1 101 LYS N 1 110 ASP O 2.800 2.800 3.300 2.815 2.691 3.074 0.109 6 0 "[ . 1]" 1 41 1 101 LYS O 1 110 ASP H 1.800 . 2.300 1.947 1.802 2.077 . 0 0 "[ . 1]" 1 42 1 101 LYS O 1 110 ASP N 2.800 2.800 3.300 2.797 2.741 2.918 0.059 10 0 "[ . 1]" 1 43 1 103 ASP H 1 108 SER O 1.800 . 2.300 2.027 1.793 2.203 0.007 10 0 "[ . 1]" 1 44 1 103 ASP N 1 108 SER O 2.800 2.800 3.300 2.895 2.717 3.092 0.083 10 0 "[ . 1]" 1 45 1 103 ASP O 1 108 SER H 1.800 . 2.300 2.258 1.978 2.367 0.067 3 0 "[ . 1]" 1 46 1 103 ASP O 1 108 SER N 2.800 2.800 3.300 3.203 2.934 3.302 0.002 5 0 "[ . 1]" 1 47 1 109 VAL H 1 128 ALA O 1.800 . 2.300 1.936 1.806 2.207 . 0 0 "[ . 1]" 1 48 1 109 VAL N 1 128 ALA O 2.800 2.800 3.300 2.887 2.779 3.163 0.021 1 0 "[ . 1]" 1 49 1 109 VAL O 1 128 ALA H 1.800 . 2.300 2.184 2.068 2.304 0.004 6 0 "[ . 1]" 1 50 1 109 VAL O 1 128 ALA N 2.800 2.800 3.300 3.151 3.038 3.272 . 0 0 "[ . 1]" 1 51 1 127 LYS H 1 138 THR O 1.800 . 2.300 2.251 1.960 2.384 0.084 2 0 "[ . 1]" 1 52 1 127 LYS N 1 138 THR O 2.800 2.800 3.300 3.149 2.902 3.256 . 0 0 "[ . 1]" 1 53 1 127 LYS O 1 138 THR H 1.800 . 2.300 2.200 1.902 2.351 0.051 3 0 "[ . 1]" 1 54 1 127 LYS O 1 138 THR N 2.800 2.800 3.300 3.119 2.856 3.284 . 0 0 "[ . 1]" 1 55 1 135 PHE H 1 149 GLY O 1.800 . 2.300 2.077 1.900 2.326 0.026 8 0 "[ . 1]" 1 56 1 135 PHE N 1 149 GLY O 2.800 2.800 3.300 2.997 2.844 3.240 . 0 0 "[ . 1]" 1 57 1 135 PHE O 1 149 GLY H 1.800 . 2.300 2.131 1.966 2.307 0.007 5 0 "[ . 1]" 1 58 1 135 PHE O 1 149 GLY N 2.800 2.800 3.300 3.024 2.862 3.214 . 0 0 "[ . 1]" 1 59 1 137 GLY H 1 147 VAL O 1.800 . 2.300 1.834 1.775 2.045 0.025 2 0 "[ . 1]" 1 60 1 137 GLY N 1 147 VAL O 2.800 2.800 3.300 2.800 2.751 3.010 0.049 2 0 "[ . 1]" 1 61 1 137 GLY O 1 147 VAL H 1.800 . 2.300 1.967 1.835 2.276 . 0 0 "[ . 1]" 1 62 1 137 GLY O 1 147 VAL N 2.800 2.800 3.300 2.922 2.814 3.225 . 0 0 "[ . 1]" 1 63 1 148 SER H 1 162 LYS O 1.800 . 2.300 1.983 1.902 2.076 . 0 0 "[ . 1]" 1 64 1 148 SER N 1 162 LYS O 2.800 2.800 3.300 2.941 2.862 3.036 . 0 0 "[ . 1]" 1 65 1 148 SER O 1 162 LYS H 1.800 . 2.300 1.890 1.777 2.041 0.023 2 0 "[ . 1]" 1 66 1 148 SER O 1 162 LYS N 2.800 2.800 3.300 2.770 2.730 2.831 0.070 1 0 "[ . 1]" 1 67 1 150 ARG H 1 160 ALA O 1.800 . 2.300 1.814 1.770 1.926 0.030 2 0 "[ . 1]" 1 68 1 150 ARG N 1 160 ALA O 2.800 2.800 3.300 2.777 2.747 2.843 0.053 3 0 "[ . 1]" 1 69 1 150 ARG O 1 160 ALA H 1.800 . 2.300 2.128 1.950 2.313 0.013 8 0 "[ . 1]" 1 70 1 150 ARG O 1 160 ALA N 2.800 2.800 3.300 3.093 2.926 3.267 . 0 0 "[ . 1]" 1 71 1 152 TYR H 1 158 GLU O 1.800 . 2.300 2.355 2.247 2.443 0.143 9 0 "[ . 1]" 1 72 1 152 TYR N 1 158 GLU O 2.800 2.800 3.300 3.132 2.947 3.253 . 0 0 "[ . 1]" 1 73 1 159 VAL H 1 180 GLY O 1.800 . 2.300 2.159 1.968 2.341 0.041 1 0 "[ . 1]" 1 74 1 159 VAL N 1 180 GLY O 2.800 2.800 3.300 3.108 2.942 3.280 . 0 0 "[ . 1]" 1 75 1 159 VAL O 1 180 GLY H 1.800 . 2.300 1.832 1.774 1.976 0.026 4 0 "[ . 1]" 1 76 1 159 VAL O 1 180 GLY N 2.800 2.800 3.300 2.796 2.751 2.900 0.049 9 0 "[ . 1]" 1 77 1 161 GLY H 1 178 PHE O 1.800 . 2.300 1.911 1.824 2.012 . 0 0 "[ . 1]" 1 78 1 161 GLY N 1 178 PHE O 2.800 2.800 3.300 2.872 2.781 2.971 0.019 3 0 "[ . 1]" 1 79 1 161 GLY O 1 178 PHE H 1.800 . 2.300 1.785 1.749 1.835 0.051 1 0 "[ . 1]" 1 80 1 161 GLY O 1 178 PHE N 2.800 2.800 3.300 2.751 2.720 2.771 0.080 1 0 "[ . 1]" 1 81 1 163 TYR H 1 176 GLY O 1.800 . 2.300 2.016 1.794 2.220 0.006 6 0 "[ . 1]" 1 82 1 163 TYR N 1 176 GLY O 2.800 2.800 3.300 2.957 2.739 3.105 0.061 6 0 "[ . 1]" 1 stop_ save_
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