NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
368345 | 1at4 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1at4 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 69 _Distance_constraint_stats_list.Viol_count 79 _Distance_constraint_stats_list.Viol_total 8.390 _Distance_constraint_stats_list.Viol_max 0.038 _Distance_constraint_stats_list.Viol_rms 0.0068 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0025 _Distance_constraint_stats_list.Viol_average_violations_only 0.0152 _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 1 DG 0.124 0.025 4 0 "[ . ]" 1 2 DA 0.408 0.029 1 0 "[ . ]" 1 3 DG 0.175 0.025 3 0 "[ . ]" 1 4 DA 0.375 0.038 2 0 "[ . ]" 1 5 DG 0.441 0.021 4 0 "[ . ]" 1 6 DA 0.147 0.017 2 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 1 DG H1 1 2 DA H2 . 3.000 5.000 3.691 3.519 3.799 . 0 0 "[ . ]" 1 2 1 1 DG H1' 1 1 DG H4' . 2.900 3.500 3.124 2.891 3.194 0.009 4 0 "[ . ]" 1 3 1 1 DG H1' 1 1 DG H8 . 3.800 4.000 3.905 3.897 3.912 . 0 0 "[ . ]" 1 4 1 1 DG H1' 1 2 DA H8 . 3.000 5.000 4.024 2.984 4.253 0.016 4 0 "[ . ]" 1 5 1 1 DG H2' 1 1 DG H8 . 2.100 2.700 2.661 2.378 2.713 0.013 5 0 "[ . ]" 1 6 1 1 DG H2' 1 2 DA H8 . 2.500 4.500 3.982 3.855 4.221 . 0 0 "[ . ]" 1 7 1 1 DG H2'' 1 1 DG H8 . 3.250 4.250 3.984 3.514 4.074 . 0 0 "[ . ]" 1 8 1 1 DG H2'' 1 2 DA H8 . . 2.800 2.672 2.465 2.797 . 0 0 "[ . ]" 1 9 1 1 DG H3' 1 1 DG H8 . 3.900 4.900 4.681 4.657 4.701 . 0 0 "[ . ]" 1 10 1 1 DG H3' 1 2 DA H8 . 4.000 6.000 5.195 4.454 5.416 . 0 0 "[ . ]" 1 11 1 1 DG H8 1 2 DA H8 . 3.500 5.500 5.503 5.467 5.525 0.025 4 0 "[ . ]" 1 12 1 2 DA H1' 1 2 DA H2 . 4.000 6.000 4.490 4.471 4.526 . 0 0 "[ . ]" 1 13 1 2 DA H1' 1 2 DA H4' . 2.800 3.500 2.776 2.771 2.788 0.029 1 0 "[ . ]" 1 14 1 2 DA H1' 1 2 DA H8 . 3.700 4.000 3.919 3.913 3.924 . 0 0 "[ . ]" 1 15 1 2 DA H1' 1 3 DG H8 . 3.000 5.000 3.992 3.965 4.048 . 0 0 "[ . ]" 1 16 1 2 DA H2 1 3 DG H1' . 4.000 6.000 3.997 3.994 4.000 0.006 4 0 "[ . ]" 1 17 1 2 DA H2' 1 2 DA H8 . 2.100 3.000 2.675 2.630 2.777 . 0 0 "[ . ]" 1 18 1 2 DA H2' 1 3 DG H8 . . 3.000 3.022 3.019 3.025 0.025 3 0 "[ . ]" 1 19 1 2 DA H2'' 1 2 DA H8 . 3.500 4.500 4.060 4.014 4.132 . 0 0 "[ . ]" 1 20 1 2 DA H2'' 1 3 DG H8 . . 3.000 2.376 2.347 2.399 . 0 0 "[ . ]" 1 21 1 2 DA H3' 1 2 DA H8 . 4.000 5.000 4.426 4.344 4.544 . 0 0 "[ . ]" 1 22 1 2 DA H3' 1 3 DG H8 . 4.000 6.000 4.858 4.836 4.882 . 0 0 "[ . ]" 1 23 1 2 DA H61 1 3 DG H1 . 3.000 5.000 3.377 3.265 3.452 . 0 0 "[ . ]" 1 24 1 2 DA H62 1 3 DG H1 . 3.000 5.000 4.374 4.197 4.663 . 0 0 "[ . ]" 1 25 1 2 DA H8 1 3 DG H8 . 3.500 5.500 4.512 4.392 4.591 . 0 0 "[ . ]" 1 26 1 3 DG H1 1 4 DA H2 . 3.000 5.000 3.695 3.671 3.720 . 0 0 "[ . ]" 1 27 1 3 DG H1' 1 3 DG H4' . 2.650 3.350 2.667 2.649 2.702 0.001 5 0 "[ . ]" 1 28 1 3 DG H1' 1 3 DG H8 . 3.700 4.000 3.933 3.933 3.934 . 0 0 "[ . ]" 1 29 1 3 DG H1' 1 4 DA H8 . 3.200 5.000 3.858 3.837 3.885 . 0 0 "[ . ]" 1 30 1 3 DG H2' 1 3 DG H8 . 2.100 2.700 2.565 2.543 2.599 . 0 0 "[ . ]" 1 31 1 3 DG H2' 1 4 DA H8 . 2.500 4.500 3.705 3.657 3.751 . 0 0 "[ . ]" 1 32 1 3 DG H2'' 1 3 DG H8 . 3.200 4.200 3.868 3.839 3.907 . 0 0 "[ . ]" 1 33 1 3 DG H2'' 1 4 DA H8 . . 3.000 2.476 2.458 2.521 . 0 0 "[ . ]" 1 34 1 3 DG H3' 1 3 DG H8 . 3.900 4.900 4.585 4.569 4.595 . 0 0 "[ . ]" 1 35 1 3 DG H3' 1 4 DA H8 . 3.500 6.000 5.209 5.183 5.267 . 0 0 "[ . ]" 1 36 1 3 DG H8 1 4 DA H8 . 3.500 6.000 4.810 4.747 4.960 . 0 0 "[ . ]" 1 37 1 4 DA H1' 1 4 DA H4' . 2.900 3.650 2.865 2.862 2.872 0.038 2 0 "[ . ]" 1 38 1 4 DA H1' 1 4 DA H8 . 3.700 4.100 3.927 3.924 3.929 . 0 0 "[ . ]" 1 39 1 4 DA H1' 1 5 DG H8 . 3.000 5.000 3.676 3.665 3.705 . 0 0 "[ . ]" 1 40 1 4 DA H2 1 5 DG H1' . 4.000 6.000 4.470 4.387 4.511 . 0 0 "[ . ]" 1 41 1 4 DA H2' 1 4 DA H8 . 2.300 3.200 2.625 2.609 2.664 . 0 0 "[ . ]" 1 42 1 4 DA H2' 1 5 DG H8 . . 3.000 3.019 3.018 3.020 0.020 1 0 "[ . ]" 1 43 1 4 DA H2'' 1 4 DA H8 . 3.700 4.700 4.011 3.996 4.047 . 0 0 "[ . ]" 1 44 1 4 DA H2'' 1 5 DG H8 . . 3.000 2.206 2.200 2.222 . 0 0 "[ . ]" 1 45 1 4 DA H3' 1 4 DA H8 . 3.900 4.900 4.458 4.451 4.466 . 0 0 "[ . ]" 1 46 1 4 DA H3' 1 5 DG H8 . 3.500 6.000 4.796 4.789 4.805 . 0 0 "[ . ]" 1 47 1 4 DA H61 1 5 DG H1 . 3.000 4.500 3.688 3.644 3.721 . 0 0 "[ . ]" 1 48 1 4 DA H8 1 5 DG H8 . 3.500 6.000 4.393 4.365 4.452 . 0 0 "[ . ]" 1 49 1 5 DG H1 1 5 DG H1' . 3.000 6.000 5.959 5.952 5.965 . 0 0 "[ . ]" 1 50 1 5 DG H1 1 6 DA H2 . 3.000 5.000 3.623 3.524 3.742 . 0 0 "[ . ]" 1 51 1 5 DG H1 1 6 DA H61 . 3.000 5.000 4.586 4.531 4.616 . 0 0 "[ . ]" 1 52 1 5 DG H1' 1 5 DG H4' . 2.800 3.450 2.789 2.787 2.790 0.013 2 0 "[ . ]" 1 53 1 5 DG H1' 1 5 DG H8 . 3.700 4.100 3.952 3.950 3.952 . 0 0 "[ . ]" 1 54 1 5 DG H1' 1 6 DA H8 . 3.500 5.000 3.901 3.845 3.930 . 0 0 "[ . ]" 1 55 1 5 DG H2' 1 5 DG H8 . 2.300 2.900 2.549 2.546 2.558 . 0 0 "[ . ]" 1 56 1 5 DG H2' 1 6 DA H8 . 2.700 4.500 3.218 3.205 3.234 . 0 0 "[ . ]" 1 57 1 5 DG H2'' 1 5 DG H8 . 3.900 4.900 3.881 3.879 3.886 0.021 4 0 "[ . ]" 1 58 1 5 DG H2'' 1 6 DA H8 . . 2.700 2.443 2.424 2.452 . 0 0 "[ . ]" 1 59 1 5 DG H3' 1 5 DG H8 . 4.400 5.400 4.559 4.553 4.565 . 0 0 "[ . ]" 1 60 1 5 DG H3' 1 6 DA H8 . 3.700 5.000 5.014 5.013 5.017 0.017 2 0 "[ . ]" 1 61 1 5 DG H8 1 6 DA H8 . 3.800 5.000 4.110 4.089 4.131 . 0 0 "[ . ]" 1 62 1 6 DA H1' 1 6 DA H2 . 3.900 6.000 4.470 4.462 4.475 . 0 0 "[ . ]" 1 63 1 6 DA H1' 1 6 DA H2' . 2.950 3.200 3.052 3.052 3.053 . 0 0 "[ . ]" 1 64 1 6 DA H1' 1 6 DA H4' . 2.700 3.500 2.693 2.692 2.695 0.008 4 0 "[ . ]" 1 65 1 6 DA H1' 1 6 DA H8 . 3.700 4.100 3.930 3.929 3.931 . 0 0 "[ . ]" 1 66 1 6 DA H2' 1 6 DA H8 . 2.400 2.800 2.618 2.595 2.639 . 0 0 "[ . ]" 1 67 1 6 DA H2'' 1 6 DA H4' . 3.500 4.900 3.878 3.871 3.882 . 0 0 "[ . ]" 1 68 1 6 DA H2'' 1 6 DA H8 . 3.500 4.500 3.911 3.885 3.931 . 0 0 "[ . ]" 1 69 1 6 DA H3' 1 6 DA H8 . 4.300 5.000 4.663 4.654 4.676 . 0 0 "[ . ]" 1 stop_ save_
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