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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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386835 |
1m2c ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1m2c 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 120 _Distance_constraint_stats_list.Viol_count 657 _Distance_constraint_stats_list.Viol_total 1545.872 _Distance_constraint_stats_list.Viol_max 0.892 _Distance_constraint_stats_list.Viol_rms 0.1251 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0657 _Distance_constraint_stats_list.Viol_average_violations_only 0.1681 _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 GLY 0.000 0.000 . 0 "[ . 1 ]" 1 2 CYS 0.843 0.305 7 0 "[ . 1 ]" 1 3 CYS 5.270 0.527 8 1 "[ . + 1 ]" 1 4 SER 5.714 0.433 7 0 "[ . 1 ]" 1 5 ASN 6.267 0.309 2 0 "[ . 1 ]" 1 6 PRO 4.770 0.309 2 0 "[ . 1 ]" 1 7 VAL 11.634 0.276 10 0 "[ . 1 ]" 1 8 CYS 14.497 0.486 8 0 "[ . 1 ]" 1 9 HIS 17.187 0.647 7 2 "[ . +- 1 ]" 1 10 LEU 20.533 0.486 8 0 "[ . 1 ]" 1 11 GLU 27.125 0.849 10 12 "[**-*.** *+****]" 1 12 HIS 16.878 0.683 11 5 "[ -.* **+ ]" 1 13 SER 23.501 0.892 7 6 "[* - .*+ 1* * ]" 1 14 ASN 5.644 0.304 14 0 "[ . 1 ]" 1 15 LEU 11.389 0.689 6 2 "[ .+ 1 - ]" 1 16 CYS 11.965 0.892 7 4 "[* .*+ 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 1 GLY QA 1 2 CYS H . . 3.375 2.735 2.251 3.271 . 0 0 "[ . 1 ]" 1 2 1 1 GLY QA 1 3 CYS H . . 4.698 4.101 3.891 4.381 . 0 0 "[ . 1 ]" 1 3 1 2 CYS H 1 2 CYS HA 3.004 . 3.004 2.865 2.263 2.951 . 0 0 "[ . 1 ]" 1 4 1 2 CYS H 1 2 CYS QB 2.574 . 2.574 2.105 1.916 2.266 . 0 0 "[ . 1 ]" 1 5 1 2 CYS H 1 3 CYS H 3.259 . 3.259 2.996 2.745 3.483 0.224 7 0 "[ . 1 ]" 1 6 1 2 CYS HA 1 2 CYS QB 2.404 . 2.404 2.302 1.898 2.436 0.032 14 0 "[ . 1 ]" 1 7 1 2 CYS HA 1 3 CYS H 3.745 . 3.745 3.470 1.601 3.721 . 0 0 "[ . 1 ]" 1 8 1 2 CYS QB 1 3 CYS H 2.698 . 2.698 2.683 2.377 3.003 0.305 7 0 "[ . 1 ]" 1 9 1 3 CYS H 1 3 CYS HA 3.004 . 3.004 2.953 2.878 3.126 0.122 7 0 "[ . 1 ]" 1 10 1 3 CYS H 1 3 CYS QB 2.961 . 2.961 2.169 1.969 2.551 . 0 0 "[ . 1 ]" 1 11 1 3 CYS H 1 4 SER H 2.946 . 2.946 2.898 2.366 2.994 0.048 1 0 "[ . 1 ]" 1 12 1 3 CYS H 1 5 ASN H 5.169 . 5.169 4.344 4.149 4.488 . 0 0 "[ . 1 ]" 1 13 1 3 CYS HA 1 9 HIS HD2 4.169 . 4.169 4.456 4.356 4.696 0.527 8 1 "[ . + 1 ]" 1 14 1 3 CYS QB 1 4 SER H 3.283 . 3.283 2.833 2.398 3.171 . 0 0 "[ . 1 ]" 1 15 1 4 SER H 1 4 SER HA 3.046 . 3.046 2.988 2.909 3.026 . 0 0 "[ . 1 ]" 1 16 1 4 SER H 1 4 SER HB2 3.529 . 3.529 3.354 2.481 3.720 0.191 2 0 "[ . 1 ]" 1 17 1 4 SER H 1 4 SER HB3 3.288 . 3.288 2.888 2.388 3.691 0.403 9 0 "[ . 1 ]" 1 18 1 4 SER H 1 5 ASN H 2.538 . 2.538 2.664 2.553 2.799 0.261 7 0 "[ . 1 ]" 1 19 1 4 SER HA 1 4 SER HB2 2.531 . 2.531 2.506 2.217 2.964 0.433 7 0 "[ . 1 ]" 1 20 1 4 SER HA 1 4 SER HB3 2.683 . 2.683 2.502 2.312 2.926 0.243 8 0 "[ . 1 ]" 1 21 1 4 SER HA 1 5 ASN H 3.460 . 3.460 3.440 3.333 3.535 0.075 9 0 "[ . 1 ]" 1 22 1 5 ASN H 1 5 ASN HA 3.113 . 3.113 3.017 2.924 3.072 . 0 0 "[ . 1 ]" 1 23 1 5 ASN H 1 5 ASN QB 2.595 . 2.595 2.325 1.926 2.543 . 0 0 "[ . 1 ]" 1 24 1 5 ASN H 1 5 ASN HD21 4.645 . 4.645 4.736 4.680 4.850 0.205 1 0 "[ . 1 ]" 1 25 1 5 ASN HA 1 5 ASN QB . . 2.554 2.472 2.378 2.579 0.025 2 0 "[ . 1 ]" 1 26 1 5 ASN HA 1 6 PRO HD2 2.255 . 2.255 2.360 2.168 2.564 0.309 2 0 "[ . 1 ]" 1 27 1 5 ASN QB 1 5 ASN HD22 3.169 . 3.169 3.100 3.053 3.175 0.006 7 0 "[ . 1 ]" 1 28 1 5 ASN QB 1 8 CYS H 2.937 . 2.937 2.663 2.351 2.861 . 0 0 "[ . 1 ]" 1 29 1 5 ASN HD21 1 7 VAL HB 3.683 . 3.683 3.781 3.739 3.828 0.145 8 0 "[ . 1 ]" 1 30 1 6 PRO HA 1 6 PRO HB2 2.718 . 2.718 2.711 2.650 2.800 0.082 5 0 "[ . 1 ]" 1 31 1 6 PRO HA 1 6 PRO HB3 2.541 . 2.541 2.298 2.226 2.349 . 0 0 "[ . 1 ]" 1 32 1 6 PRO HA 1 7 VAL H 3.204 . 3.204 3.413 3.369 3.463 0.259 11 0 "[ . 1 ]" 1 33 1 6 PRO HD3 1 6 PRO QG 2.531 . 2.531 2.341 2.193 2.413 . 0 0 "[ . 1 ]" 1 34 1 6 PRO QG 1 7 VAL H 3.210 . 3.210 2.291 1.764 3.157 . 0 0 "[ . 1 ]" 1 35 1 7 VAL H 1 7 VAL HA 2.995 . 2.995 2.977 2.929 3.028 0.033 1 0 "[ . 1 ]" 1 36 1 7 VAL H 1 7 VAL HB 2.194 . 2.194 2.279 2.249 2.313 0.119 8 0 "[ . 1 ]" 1 37 1 7 VAL H 1 7 VAL MG1 . . 4.648 3.795 3.749 3.841 . 0 0 "[ . 1 ]" 1 38 1 7 VAL H 1 7 VAL MG2 . . 4.257 2.418 2.209 2.761 . 0 0 "[ . 1 ]" 1 39 1 7 VAL H 1 8 CYS H 2.602 . 2.602 2.775 2.673 2.878 0.276 10 0 "[ . 1 ]" 1 40 1 7 VAL HA 1 7 VAL HB 3.107 . 3.107 3.117 3.093 3.135 0.028 12 0 "[ . 1 ]" 1 41 1 7 VAL HA 1 8 CYS H 3.442 . 3.442 3.474 3.376 3.550 0.108 1 0 "[ . 1 ]" 1 42 1 7 VAL HA 1 10 LEU H 3.286 . 3.286 3.498 3.428 3.553 0.267 5 0 "[ . 1 ]" 1 43 1 7 VAL HA 1 10 LEU QB . . 3.938 2.904 2.600 3.106 . 0 0 "[ . 1 ]" 1 44 1 7 VAL HB 1 8 CYS H 2.629 . 2.629 2.401 2.149 2.644 0.015 8 0 "[ . 1 ]" 1 45 1 7 VAL MG1 1 8 CYS H . . 4.307 2.979 2.760 3.347 . 0 0 "[ . 1 ]" 1 46 1 7 VAL MG2 1 8 CYS H . . 5.478 3.932 3.784 4.100 . 0 0 "[ . 1 ]" 1 47 1 8 CYS H 1 8 CYS HA 2.563 . 2.563 2.801 1.963 2.917 0.354 10 0 "[ . 1 ]" 1 48 1 8 CYS H 1 8 CYS QB . . 3.553 2.535 2.335 2.965 . 0 0 "[ . 1 ]" 1 49 1 8 CYS H 1 9 HIS H 2.891 . 2.891 2.737 2.434 2.967 0.076 8 0 "[ . 1 ]" 1 50 1 8 CYS HA 1 9 HIS H 3.059 . 3.059 3.082 1.866 3.223 0.164 1 0 "[ . 1 ]" 1 51 1 8 CYS HA 1 10 LEU H 3.085 . 3.085 3.433 3.349 3.571 0.486 8 0 "[ . 1 ]" 1 52 1 8 CYS HA 1 11 GLU H 3.614 . 3.614 3.569 2.907 4.097 0.483 8 0 "[ . 1 ]" 1 53 1 9 HIS H 1 9 HIS HA 2.736 . 2.736 2.891 2.851 2.936 0.200 12 0 "[ . 1 ]" 1 54 1 9 HIS H 1 9 HIS HB2 2.574 . 2.574 2.436 2.062 2.633 0.059 9 0 "[ . 1 ]" 1 55 1 9 HIS H 1 9 HIS HB3 2.530 . 2.530 2.214 2.092 2.403 . 0 0 "[ . 1 ]" 1 56 1 9 HIS H 1 10 LEU H 3.086 . 3.086 2.521 2.277 2.689 . 0 0 "[ . 1 ]" 1 57 1 9 HIS HA 1 9 HIS HB2 2.379 . 2.379 2.493 2.292 2.650 0.271 8 0 "[ . 1 ]" 1 58 1 9 HIS HA 1 9 HIS HD2 3.594 . 3.594 3.356 3.077 3.666 0.072 9 0 "[ . 1 ]" 1 59 1 9 HIS HA 1 10 LEU H 3.159 . 3.159 3.336 3.171 3.435 0.276 13 0 "[ . 1 ]" 1 60 1 9 HIS HB3 1 9 HIS HD2 3.184 . 3.184 3.147 2.586 3.359 0.175 13 0 "[ . 1 ]" 1 61 1 9 HIS HB3 1 10 LEU H 2.530 . 2.530 2.502 2.017 2.790 0.260 12 0 "[ . 1 ]" 1 62 1 9 HIS HD2 1 10 LEU HA 3.555 . 3.555 3.011 2.499 3.384 . 0 0 "[ . 1 ]" 1 63 1 9 HIS HD2 1 10 LEU QD . . 3.884 2.382 2.298 2.448 . 0 0 "[ . 1 ]" 1 64 1 9 HIS HD2 1 13 SER HA 3.218 . 3.218 3.177 2.858 3.316 0.098 12 0 "[ . 1 ]" 1 65 1 9 HIS HD2 1 16 CYS HB2 3.618 . 3.618 2.718 2.151 3.401 . 0 0 "[ . 1 ]" 1 66 1 9 HIS HD2 1 16 CYS HB3 3.783 . 3.783 3.100 2.766 3.485 . 0 0 "[ . 1 ]" 1 67 1 9 HIS HE1 1 16 CYS HB2 4.588 . 4.588 4.431 3.968 4.725 0.137 3 0 "[ . 1 ]" 1 68 1 9 HIS HE1 1 16 CYS HB3 3.774 . 3.774 3.699 2.796 4.421 0.647 7 1 "[ . + 1 ]" 1 69 1 10 LEU H 1 10 LEU QB . . 3.327 2.720 2.601 2.809 . 0 0 "[ . 1 ]" 1 70 1 10 LEU H 1 10 LEU HG 3.088 . 3.088 3.080 2.967 3.181 0.093 12 0 "[ . 1 ]" 1 71 1 10 LEU H 1 11 GLU H 2.648 . 2.648 2.743 2.444 2.976 0.328 10 0 "[ . 1 ]" 1 72 1 10 LEU H 1 12 HIS H 3.441 . 3.441 3.634 3.473 3.840 0.399 12 0 "[ . 1 ]" 1 73 1 10 LEU HA 1 10 LEU HG 3.366 . 3.366 3.010 2.916 3.176 . 0 0 "[ . 1 ]" 1 74 1 10 LEU HA 1 11 GLU H 3.352 . 3.352 3.620 3.469 3.695 0.343 11 0 "[ . 1 ]" 1 75 1 11 GLU H 1 11 GLU HA 2.948 . 2.948 2.708 2.511 2.833 . 0 0 "[ . 1 ]" 1 76 1 11 GLU H 1 11 GLU QB 2.530 . 2.530 2.124 1.846 2.414 . 0 0 "[ . 1 ]" 1 77 1 11 GLU H 1 11 GLU HG2 2.826 . 2.826 3.082 2.390 3.675 0.849 10 6 "[*-* .* + * ]" 1 78 1 11 GLU H 1 11 GLU HG3 3.766 . 3.766 2.971 2.125 3.949 0.183 11 0 "[ . 1 ]" 1 79 1 11 GLU H 1 12 HIS H 2.697 . 2.697 3.130 2.715 3.380 0.683 11 5 "[ -.* **+ ]" 1 80 1 11 GLU H 1 13 SER H 4.490 . 4.490 4.921 4.745 5.081 0.591 11 4 "[ - .** 1+ ]" 1 81 1 11 GLU HA 1 11 GLU QB 2.545 . 2.545 2.457 2.093 2.587 0.042 4 0 "[ . 1 ]" 1 82 1 11 GLU HA 1 11 GLU HG2 3.359 . 3.359 2.724 2.226 3.938 0.579 14 2 "[ . 1 - +]" 1 83 1 11 GLU HA 1 12 HIS H 3.306 . 3.306 3.446 3.271 3.594 0.288 6 0 "[ . 1 ]" 1 84 1 11 GLU QB 1 12 HIS H 3.177 . 3.177 2.748 2.374 3.165 . 0 0 "[ . 1 ]" 1 85 1 11 GLU QB 1 12 HIS HE1 3.985 . 3.985 3.287 2.563 3.994 0.009 12 0 "[ . 1 ]" 1 86 1 12 HIS H 1 12 HIS HA 2.919 . 2.919 3.011 2.963 3.099 0.180 14 0 "[ . 1 ]" 1 87 1 12 HIS H 1 12 HIS QB . . 2.807 2.784 2.163 3.201 0.394 8 0 "[ . 1 ]" 1 88 1 12 HIS H 1 13 SER H 2.923 . 2.923 2.678 2.292 2.943 0.020 14 0 "[ . 1 ]" 1 89 1 12 HIS H 1 13 SER HA 3.752 . 3.752 3.928 3.829 4.012 0.260 6 0 "[ . 1 ]" 1 90 1 12 HIS HA 1 12 HIS QB 2.470 . 2.470 2.321 2.010 2.490 0.020 12 0 "[ . 1 ]" 1 91 1 12 HIS HA 1 12 HIS HD2 3.273 . 3.273 2.976 2.635 3.715 0.442 11 0 "[ . 1 ]" 1 92 1 12 HIS HA 1 13 SER H 2.665 . 2.665 2.586 2.337 2.925 0.260 12 0 "[ . 1 ]" 1 93 1 12 HIS QB 1 15 LEU H 3.570 . 3.570 3.309 2.466 3.601 0.031 8 0 "[ . 1 ]" 1 94 1 12 HIS QB 1 15 LEU QB . . 3.581 2.201 1.999 2.394 . 0 0 "[ . 1 ]" 1 95 1 12 HIS QB 1 15 LEU QD . . 4.421 2.168 2.031 2.496 . 0 0 "[ . 1 ]" 1 96 1 13 SER H 1 13 SER HA 2.392 . 2.392 2.560 2.200 2.621 0.229 10 0 "[ . 1 ]" 1 97 1 13 SER H 1 14 ASN H 3.005 . 3.005 3.002 2.881 3.198 0.193 12 0 "[ . 1 ]" 1 98 1 13 SER H 1 15 LEU H 3.811 . 3.811 4.083 4.033 4.177 0.366 6 0 "[ . 1 ]" 1 99 1 13 SER HA 1 14 ASN H 2.895 . 2.895 3.151 2.985 3.199 0.304 14 0 "[ . 1 ]" 1 100 1 13 SER HA 1 15 LEU H 3.635 . 3.635 3.563 2.957 3.732 0.097 14 0 "[ . 1 ]" 1 101 1 13 SER HA 1 16 CYS H 3.421 . 3.421 3.037 2.716 3.365 . 0 0 "[ . 1 ]" 1 102 1 13 SER HA 1 16 CYS HB2 3.157 . 3.157 3.314 2.091 4.049 0.892 7 4 "[* .*+ 1 - ]" 1 103 1 14 ASN H 1 14 ASN HA 3.016 . 3.016 3.010 2.964 3.035 0.019 7 0 "[ . 1 ]" 1 104 1 14 ASN H 1 14 ASN QB . . 3.577 2.559 2.220 2.769 . 0 0 "[ . 1 ]" 1 105 1 14 ASN H 1 15 LEU H 2.824 . 2.824 2.659 2.485 2.837 0.013 6 0 "[ . 1 ]" 1 106 1 14 ASN H 1 16 CYS H 4.619 . 4.619 4.109 3.941 4.331 . 0 0 "[ . 1 ]" 1 107 1 14 ASN HA 1 15 LEU H 3.421 . 3.421 3.534 3.461 3.644 0.223 6 0 "[ . 1 ]" 1 108 1 14 ASN QB 1 15 LEU H . . 3.684 3.102 2.738 3.550 . 0 0 "[ . 1 ]" 1 109 1 14 ASN HD21 1 15 LEU QD . . 4.145 3.062 1.777 4.167 0.022 12 0 "[ . 1 ]" 1 110 1 15 LEU H 1 15 LEU HA 2.910 . 2.910 3.005 2.888 3.050 0.140 5 0 "[ . 1 ]" 1 111 1 15 LEU H 1 15 LEU QB . . 3.440 2.474 1.714 2.712 . 0 0 "[ . 1 ]" 1 112 1 15 LEU H 1 15 LEU QD . . 4.688 2.777 1.971 3.532 . 0 0 "[ . 1 ]" 1 113 1 15 LEU H 1 15 LEU HG 2.952 . 2.952 3.101 2.789 3.641 0.689 6 2 "[ .+ 1 - ]" 1 114 1 15 LEU H 1 16 CYS H 2.347 . 2.347 2.436 2.367 2.497 0.150 3 0 "[ . 1 ]" 1 115 1 15 LEU HA 1 16 CYS H 3.409 . 3.409 3.394 3.247 3.453 0.044 12 0 "[ . 1 ]" 1 116 1 15 LEU QB 1 16 CYS H . . 3.786 3.213 2.852 3.379 . 0 0 "[ . 1 ]" 1 117 1 16 CYS H 1 16 CYS HA 3.088 . 3.088 3.058 2.862 3.096 0.008 3 0 "[ . 1 ]" 1 118 1 16 CYS H 1 16 CYS HB2 2.604 . 2.604 2.666 1.824 3.256 0.652 7 1 "[ . + 1 ]" 1 119 1 16 CYS H 1 16 CYS HB3 3.625 . 3.625 3.331 2.632 3.778 0.153 8 0 "[ . 1 ]" 1 120 1 16 CYS HA 1 16 CYS HB3 2.585 . 2.585 2.731 2.507 3.073 0.488 7 0 "[ . 1 ]" 1 stop_ save_
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