NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
573530 | 2mfq | 19562 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mfq 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 96 _Distance_constraint_stats_list.Viol_count 283 _Distance_constraint_stats_list.Viol_total 645.851 _Distance_constraint_stats_list.Viol_max 1.525 _Distance_constraint_stats_list.Viol_rms 0.0982 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0168 _Distance_constraint_stats_list.Viol_average_violations_only 0.1141 _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 12 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 14 PHE 0.763 0.093 6 0 "[ . 1 . 2]" 1 16 VAL 0.528 0.062 6 0 "[ . 1 . 2]" 1 17 ILE 0.624 0.105 19 0 "[ . 1 . 2]" 1 18 ASN 3.107 0.294 7 0 "[ . 1 . 2]" 1 19 VAL 3.279 0.154 17 0 "[ . 1 . 2]" 1 25 GLU 15.955 1.525 6 15 "[****-+** ** **** *]" 1 26 LEU 0.028 0.028 2 0 "[ . 1 . 2]" 1 27 GLY 3.079 0.294 7 0 "[ . 1 . 2]" 1 29 GLY 0.528 0.062 6 0 "[ . 1 . 2]" 1 30 ILE 1.129 0.118 15 0 "[ . 1 . 2]" 1 31 MET 0.763 0.093 6 0 "[ . 1 . 2]" 1 32 GLU 0.000 0.000 . 0 "[ . 1 . 2]" 1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 34 THR 0.329 0.042 1 0 "[ . 1 . 2]" 1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]" 1 37 GLU 0.329 0.042 1 0 "[ . 1 . 2]" 1 38 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 39 ILE 0.000 0.000 . 0 "[ . 1 . 2]" 1 40 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 41 TYR 1.129 0.118 15 0 "[ . 1 . 2]" 1 42 THR 0.417 0.077 19 0 "[ . 1 . 2]" 1 46 ASP 0.417 0.077 19 0 "[ . 1 . 2]" 1 48 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 50 TRP 0.004 0.004 17 0 "[ . 1 . 2]" 1 52 TYR 0.000 0.000 . 0 "[ . 1 . 2]" 1 57 ARG 3.584 0.196 5 0 "[ . 1 . 2]" 1 58 TYR 0.000 0.000 . 0 "[ . 1 . 2]" 1 59 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 61 ASP 0.000 0.000 . 0 "[ . 1 . 2]" 1 63 ASN 2.290 0.159 8 0 "[ . 1 . 2]" 1 64 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 65 PHE 0.000 0.000 . 0 "[ . 1 . 2]" 1 66 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 67 PHE 0.265 0.068 6 0 "[ . 1 . 2]" 1 68 GLU 3.584 0.196 5 0 "[ . 1 . 2]" 1 69 SER 0.004 0.004 17 0 "[ . 1 . 2]" 1 78 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 80 PHE 0.265 0.068 6 0 "[ . 1 . 2]" 1 81 ALA 3.279 0.154 17 0 "[ . 1 . 2]" 1 82 PHE 0.000 0.000 . 0 "[ . 1 . 2]" 1 83 LYS 16.579 1.525 6 15 "[****-+** ** **** *]" 1 84 CYS 2.290 0.159 8 0 "[ . 1 . 2]" 1 86 ARG 0.000 0.000 . 0 "[ . 1 . 2]" 1 87 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 88 GLU 0.000 0.000 . 0 "[ . 1 . 2]" 1 89 GLU 0.000 0.000 . 0 "[ . 1 . 2]" 1 90 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 91 PHE 0.000 0.000 . 0 "[ . 1 . 2]" 1 92 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 93 MET 0.000 0.000 . 0 "[ . 1 . 2]" 1 94 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 95 GLN 0.020 0.020 14 0 "[ . 1 . 2]" 1 96 GLU 0.000 0.000 . 0 "[ . 1 . 2]" 1 97 ILE 0.000 0.000 . 0 "[ . 1 . 2]" 1 98 MET 0.000 0.000 . 0 "[ . 1 . 2]" 1 99 GLN 0.020 0.020 14 0 "[ . 1 . 2]" 1 100 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 101 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 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 12 ASN O 1 33 LEU H 1.800 . 2.300 1.815 1.685 2.159 . 0 0 "[ . 1 . 2]" 1 2 1 12 ASN O 1 33 LEU N 2.800 2.300 3.300 2.767 2.635 3.050 . 0 0 "[ . 1 . 2]" 1 3 1 14 PHE H 1 31 MET O 1.800 . 2.300 2.326 2.131 2.393 0.093 6 0 "[ . 1 . 2]" 1 4 1 14 PHE N 1 31 MET O 2.800 2.300 3.300 3.282 3.113 3.314 0.014 17 0 "[ . 1 . 2]" 1 5 1 14 PHE O 1 31 MET H 1.800 . 2.300 1.636 1.559 1.856 . 0 0 "[ . 1 . 2]" 1 6 1 14 PHE O 1 31 MET N 2.800 2.300 3.300 2.541 2.500 2.608 . 0 0 "[ . 1 . 2]" 1 7 1 16 VAL H 1 29 GLY O 1.800 . 2.400 2.112 1.802 2.377 . 0 0 "[ . 1 . 2]" 1 8 1 16 VAL N 1 29 GLY O 2.800 2.300 3.300 2.711 2.594 2.934 . 0 0 "[ . 1 . 2]" 1 9 1 16 VAL O 1 29 GLY H 1.800 . 2.300 2.309 2.061 2.362 0.062 6 0 "[ . 1 . 2]" 1 10 1 16 VAL O 1 29 GLY N 2.800 2.300 3.300 2.872 2.718 3.063 . 0 0 "[ . 1 . 2]" 1 11 1 17 ILE H 1 83 LYS O 1.800 . 2.300 2.324 2.159 2.405 0.105 19 0 "[ . 1 . 2]" 1 12 1 17 ILE N 1 83 LYS O 2.800 2.300 3.300 2.908 2.872 2.950 . 0 0 "[ . 1 . 2]" 1 13 1 17 ILE O 1 83 LYS H 1.800 . 2.300 1.628 1.554 1.709 . 0 0 "[ . 1 . 2]" 1 14 1 17 ILE O 1 83 LYS N 2.800 2.300 3.300 2.510 2.470 2.549 . 0 0 "[ . 1 . 2]" 1 15 1 18 ASN H 1 27 GLY O 1.900 . 2.500 2.428 2.077 2.578 0.078 12 0 "[ . 1 . 2]" 1 16 1 18 ASN N 1 27 GLY O 2.800 2.300 3.300 3.133 2.744 3.336 0.036 1 0 "[ . 1 . 2]" 1 17 1 18 ASN O 1 26 LEU H 1.900 . 2.400 2.110 1.834 2.428 0.028 2 0 "[ . 1 . 2]" 1 18 1 18 ASN O 1 26 LEU N 2.800 2.300 3.300 2.847 2.625 3.113 . 0 0 "[ . 1 . 2]" 1 19 1 18 ASN O 1 27 GLY N 2.800 2.300 3.500 3.567 3.038 3.794 0.294 7 0 "[ . 1 . 2]" 1 20 1 19 VAL H 1 81 ALA O 1.800 . 2.300 2.411 2.356 2.454 0.154 17 0 "[ . 1 . 2]" 1 21 1 19 VAL N 1 81 ALA O 2.800 2.300 3.300 3.353 3.304 3.392 0.092 17 0 "[ . 1 . 2]" 1 22 1 25 GLU OE1 1 83 LYS NZ 2.900 2.400 3.700 4.362 2.714 5.225 1.525 6 15 "[****-+** ** **** *]" 1 23 1 30 ILE H 1 41 TYR O 1.800 . 2.300 1.898 1.808 2.036 . 0 0 "[ . 1 . 2]" 1 24 1 30 ILE N 1 41 TYR O 2.800 2.300 3.300 2.685 2.618 2.748 . 0 0 "[ . 1 . 2]" 1 25 1 30 ILE O 1 41 TYR H 1.800 . 2.300 2.354 2.257 2.418 0.118 15 0 "[ . 1 . 2]" 1 26 1 30 ILE O 1 41 TYR N 2.800 2.300 3.300 2.995 2.894 3.066 . 0 0 "[ . 1 . 2]" 1 27 1 32 GLU H 1 39 ILE O 1.800 . 2.300 1.777 1.698 1.845 . 0 0 "[ . 1 . 2]" 1 28 1 32 GLU N 1 39 ILE O 2.800 2.300 3.300 2.713 2.645 2.770 . 0 0 "[ . 1 . 2]" 1 29 1 32 GLU O 1 39 ILE H 1.800 . 2.300 1.899 1.779 2.056 . 0 0 "[ . 1 . 2]" 1 30 1 32 GLU O 1 39 ILE N 2.800 2.300 3.300 2.817 2.725 2.971 . 0 0 "[ . 1 . 2]" 1 31 1 34 THR H 1 37 GLU O 1.900 . 2.500 2.472 2.241 2.542 0.042 1 0 "[ . 1 . 2]" 1 32 1 34 THR N 1 37 GLU O 2.800 2.300 3.400 3.310 3.004 3.424 0.024 3 0 "[ . 1 . 2]" 1 33 1 34 THR O 1 52 TYR OH 2.800 2.300 3.300 2.973 2.867 3.067 . 0 0 "[ . 1 . 2]" 1 34 1 36 THR O 1 52 TYR H 2.000 . 2.700 1.712 1.646 1.754 . 0 0 "[ . 1 . 2]" 1 35 1 36 THR O 1 52 TYR N 3.000 2.500 3.700 2.569 2.510 2.604 . 0 0 "[ . 1 . 2]" 1 36 1 38 LEU H 1 50 TRP O 1.800 . 2.300 1.663 1.619 1.728 . 0 0 "[ . 1 . 2]" 1 37 1 38 LEU N 1 50 TRP O 2.800 2.300 3.300 2.634 2.598 2.675 . 0 0 "[ . 1 . 2]" 1 38 1 38 LEU O 1 50 TRP H 1.800 . 2.300 1.947 1.850 2.123 . 0 0 "[ . 1 . 2]" 1 39 1 38 LEU O 1 50 TRP N 2.800 2.300 3.300 2.722 2.639 2.815 . 0 0 "[ . 1 . 2]" 1 40 1 40 LEU H 1 48 VAL O 1.800 . 2.300 2.043 1.945 2.261 . 0 0 "[ . 1 . 2]" 1 41 1 40 LEU N 1 48 VAL O 2.800 2.300 3.300 2.619 2.554 2.789 . 0 0 "[ . 1 . 2]" 1 42 1 40 LEU O 1 48 VAL H 1.800 . 2.300 1.777 1.706 1.829 . 0 0 "[ . 1 . 2]" 1 43 1 40 LEU O 1 48 VAL N 2.800 2.300 3.300 2.569 2.528 2.612 . 0 0 "[ . 1 . 2]" 1 44 1 42 THR H 1 46 ASP O 1.900 . 2.500 2.448 1.895 2.577 0.077 19 0 "[ . 1 . 2]" 1 45 1 42 THR N 1 46 ASP O 2.900 2.400 3.500 3.369 2.765 3.511 0.011 19 0 "[ . 1 . 2]" 1 46 1 50 TRP NE1 1 69 SER OG 2.800 2.300 3.500 3.241 2.982 3.504 0.004 17 0 "[ . 1 . 2]" 1 47 1 57 ARG H 1 68 GLU O 1.800 . 2.600 2.691 2.620 2.762 0.162 9 0 "[ . 1 . 2]" 1 48 1 57 ARG N 1 68 GLU O 2.800 2.300 3.500 3.561 3.499 3.630 0.130 9 0 "[ . 1 . 2]" 1 49 1 57 ARG NE 1 68 GLU OE1 2.800 2.300 3.700 3.168 2.563 3.896 0.196 5 0 "[ . 1 . 2]" 1 50 1 57 ARG O 1 68 GLU H 1.800 . 2.300 1.687 1.602 1.837 . 0 0 "[ . 1 . 2]" 1 51 1 57 ARG O 1 68 GLU N 2.800 2.300 3.300 2.522 2.491 2.584 . 0 0 "[ . 1 . 2]" 1 52 1 58 TYR OH 1 98 MET SD 2.800 2.300 3.500 3.035 2.985 3.099 . 0 0 "[ . 1 . 2]" 1 53 1 59 GLY H 1 66 SER O 1.800 . 2.300 1.777 1.751 1.808 . 0 0 "[ . 1 . 2]" 1 54 1 59 GLY N 1 66 SER O 2.800 2.300 3.300 2.695 2.672 2.719 . 0 0 "[ . 1 . 2]" 1 55 1 59 GLY O 1 66 SER H 1.900 . 2.600 2.050 1.990 2.110 . 0 0 "[ . 1 . 2]" 1 56 1 59 GLY O 1 66 SER N 2.800 2.300 3.300 2.990 2.933 3.051 . 0 0 "[ . 1 . 2]" 1 57 1 61 ASP H 1 64 LEU O 1.800 . 2.300 1.654 1.620 1.681 . 0 0 "[ . 1 . 2]" 1 58 1 61 ASP N 1 64 LEU O 2.800 2.300 3.300 2.594 2.549 2.640 . 0 0 "[ . 1 . 2]" 1 59 1 61 ASP O 1 64 LEU H 1.800 . 2.300 1.818 1.549 2.173 . 0 0 "[ . 1 . 2]" 1 60 1 61 ASP O 1 64 LEU N 2.800 2.300 3.300 2.637 2.493 2.806 . 0 0 "[ . 1 . 2]" 1 61 1 63 ASN O 1 84 CYS H 1.800 . 2.400 2.514 2.464 2.559 0.159 8 0 "[ . 1 . 2]" 1 62 1 63 ASN O 1 84 CYS N 2.800 2.300 3.300 2.760 2.711 2.813 . 0 0 "[ . 1 . 2]" 1 63 1 65 PHE H 1 82 PHE O 1.800 . 2.300 1.701 1.671 1.768 . 0 0 "[ . 1 . 2]" 1 64 1 65 PHE N 1 82 PHE O 2.800 2.300 3.300 2.614 2.595 2.640 . 0 0 "[ . 1 . 2]" 1 65 1 65 PHE O 1 82 PHE H 1.800 . 2.300 1.625 1.599 1.654 . 0 0 "[ . 1 . 2]" 1 66 1 65 PHE O 1 82 PHE N 2.800 2.300 3.300 2.606 2.578 2.637 . 0 0 "[ . 1 . 2]" 1 67 1 67 PHE H 1 80 PHE O 1.900 . 2.500 2.336 1.802 2.568 0.068 6 0 "[ . 1 . 2]" 1 68 1 67 PHE N 1 80 PHE O 2.900 2.400 3.500 3.228 2.752 3.423 . 0 0 "[ . 1 . 2]" 1 69 1 67 PHE O 1 80 PHE H 1.800 . 2.300 1.915 1.740 2.014 . 0 0 "[ . 1 . 2]" 1 70 1 67 PHE O 1 80 PHE N 2.800 2.300 3.300 2.874 2.715 2.959 . 0 0 "[ . 1 . 2]" 1 71 1 69 SER H 1 78 GLY O 1.800 . 2.400 1.943 1.741 2.173 . 0 0 "[ . 1 . 2]" 1 72 1 69 SER N 1 78 GLY O 2.800 2.300 3.300 2.847 2.678 3.065 . 0 0 "[ . 1 . 2]" 1 73 1 86 ARG O 1 90 LEU H 1.800 . 2.300 1.528 1.488 1.555 . 0 0 "[ . 1 . 2]" 1 74 1 86 ARG O 1 90 LEU N 2.800 2.300 3.300 2.483 2.463 2.512 . 0 0 "[ . 1 . 2]" 1 75 1 87 ALA O 1 91 PHE H 1.800 . 2.300 1.633 1.598 1.690 . 0 0 "[ . 1 . 2]" 1 76 1 87 ALA O 1 91 PHE N 2.800 2.300 3.300 2.555 2.524 2.593 . 0 0 "[ . 1 . 2]" 1 77 1 88 GLU O 1 92 ASN H 2.000 . 2.800 1.965 1.853 2.173 . 0 0 "[ . 1 . 2]" 1 78 1 88 GLU O 1 92 ASN N 3.000 2.500 3.700 2.883 2.778 3.081 . 0 0 "[ . 1 . 2]" 1 79 1 89 GLU O 1 93 MET H 1.800 . 2.300 1.712 1.657 1.803 . 0 0 "[ . 1 . 2]" 1 80 1 89 GLU O 1 93 MET N 2.800 2.300 3.300 2.678 2.627 2.765 . 0 0 "[ . 1 . 2]" 1 81 1 90 LEU O 1 94 LEU H 1.800 . 2.300 1.725 1.635 1.789 . 0 0 "[ . 1 . 2]" 1 82 1 90 LEU O 1 94 LEU N 2.800 2.300 3.300 2.693 2.616 2.745 . 0 0 "[ . 1 . 2]" 1 83 1 91 PHE O 1 95 GLN H 1.800 . 2.300 1.744 1.717 1.769 . 0 0 "[ . 1 . 2]" 1 84 1 91 PHE O 1 95 GLN N 2.800 2.300 3.300 2.704 2.676 2.724 . 0 0 "[ . 1 . 2]" 1 85 1 92 ASN O 1 96 GLU H 1.800 . 2.300 1.761 1.660 1.838 . 0 0 "[ . 1 . 2]" 1 86 1 92 ASN O 1 96 GLU N 2.800 2.300 3.300 2.713 2.637 2.786 . 0 0 "[ . 1 . 2]" 1 87 1 93 MET O 1 97 ILE H 1.800 . 2.300 1.622 1.580 1.696 . 0 0 "[ . 1 . 2]" 1 88 1 93 MET O 1 97 ILE N 2.800 2.300 3.300 2.603 2.555 2.673 . 0 0 "[ . 1 . 2]" 1 89 1 94 LEU O 1 98 MET H 1.800 . 2.400 1.771 1.726 1.811 . 0 0 "[ . 1 . 2]" 1 90 1 94 LEU O 1 98 MET N 2.800 2.300 3.300 2.723 2.671 2.759 . 0 0 "[ . 1 . 2]" 1 91 1 95 GLN O 1 99 GLN H 1.800 . 2.400 2.013 1.718 2.420 0.020 14 0 "[ . 1 . 2]" 1 92 1 95 GLN O 1 99 GLN N 2.800 2.300 3.300 2.856 2.650 3.096 . 0 0 "[ . 1 . 2]" 1 93 1 96 GLU O 1 100 ASN H 1.800 . 2.300 1.841 1.630 2.230 . 0 0 "[ . 1 . 2]" 1 94 1 96 GLU O 1 100 ASN N 2.800 2.300 3.300 2.689 2.577 2.771 . 0 0 "[ . 1 . 2]" 1 95 1 97 ILE O 1 101 ASN H 1.800 . 2.400 1.945 1.769 2.100 . 0 0 "[ . 1 . 2]" 1 96 1 97 ILE O 1 101 ASN N 2.800 2.300 3.400 2.767 2.694 2.843 . 0 0 "[ . 1 . 2]" 1 stop_ save_
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