NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
384608 | 1kmf | 5246 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kmf 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 204 _Distance_constraint_stats_list.Viol_count 211 _Distance_constraint_stats_list.Viol_total 1169.286 _Distance_constraint_stats_list.Viol_max 3.243 _Distance_constraint_stats_list.Viol_rms 0.2200 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0255 _Distance_constraint_stats_list.Viol_average_violations_only 0.3694 _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 3 VAL 12.912 0.887 4 15 [***+*******-***] 1 4 GLU 56.847 3.243 9 15 [********+**-***] 1 5 GLN 5.439 0.340 1 0 "[ . 1 .]" 1 6 CYS 2.837 0.215 12 0 "[ . 1 .]" 1 7 CYS 10.925 0.849 12 15 [*********-*+***] 1 8 THR 11.109 0.849 12 15 [*********-*+***] 2 1 PHE 0.000 0.000 . 0 "[ . 1 .]" 2 2 VAL 0.156 0.125 11 0 "[ . 1 .]" 2 3 ASN 0.180 0.125 11 0 "[ . 1 .]" 2 4 GLN 1.306 0.131 3 0 "[ . 1 .]" 2 5 HIS 0.351 0.127 13 0 "[ . 1 .]" 2 6 LEU 0.055 0.024 13 0 "[ . 1 .]" 2 7 CYS 0.233 0.082 10 0 "[ . 1 .]" 2 8 GLY 0.141 0.058 9 0 "[ . 1 .]" 2 9 SER 0.201 0.058 9 0 "[ . 1 .]" 2 10 ASP 0.123 0.082 10 0 "[ . 1 .]" 2 11 LEU 0.882 0.093 6 0 "[ . 1 .]" 2 12 VAL 1.170 0.093 6 0 "[ . 1 .]" 2 13 GLU 0.076 0.034 2 0 "[ . 1 .]" 2 14 ALA 0.012 0.012 14 0 "[ . 1 .]" 2 15 LEU 44.603 3.243 9 15 [********+**-***] 2 16 TYR 0.305 0.035 8 0 "[ . 1 .]" 2 17 LEU 0.549 0.079 7 0 "[ . 1 .]" 2 18 VAL 0.415 0.079 7 0 "[ . 1 .]" 2 19 CYS 0.211 0.069 6 0 "[ . 1 .]" 2 20 GLY 0.000 0.000 . 0 "[ . 1 .]" 2 21 GLU 0.131 0.067 8 0 "[ . 1 .]" 2 22 ARG 0.296 0.067 8 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 2 1 PHE HA 2 2 VAL H 3.000 . 5.000 3.282 2.569 3.591 . 0 0 "[ . 1 .]" 1 2 2 1 PHE QB 2 1 PHE QD 2.000 . 4.200 2.183 2.161 2.244 . 0 0 "[ . 1 .]" 1 3 2 1 PHE QD 2 2 VAL QG 3.000 . 6.400 3.154 1.999 3.975 . 0 0 "[ . 1 .]" 1 4 2 2 VAL HA 2 2 VAL QG 2.700 . 3.700 2.125 1.909 2.336 . 0 0 "[ . 1 .]" 1 5 2 2 VAL H 2 2 VAL QG 3.000 . 6.000 2.306 1.853 2.907 . 0 0 "[ . 1 .]" 1 6 2 2 VAL H 2 3 ASN H 3.000 . 5.000 3.988 1.960 4.620 . 0 0 "[ . 1 .]" 1 7 2 3 ASN H 2 3 ASN HB3 2.200 . 4.100 3.808 3.557 4.124 0.024 14 0 "[ . 1 .]" 1 8 2 3 ASN H 2 3 ASN HB2 3.000 . 3.700 2.928 2.340 3.591 . 0 0 "[ . 1 .]" 1 9 2 2 VAL HA 2 3 ASN H 3.000 . 3.400 2.648 2.203 3.525 0.125 11 0 "[ . 1 .]" 1 10 2 2 VAL QG 2 3 ASN H 3.000 . 4.700 2.426 1.766 3.581 . 0 0 "[ . 1 .]" 1 11 2 4 GLN HA 2 4 GLN HG3 3.000 . 4.400 2.561 2.003 3.163 . 0 0 "[ . 1 .]" 1 12 2 4 GLN HA 2 4 GLN HG2 3.000 . 4.400 2.475 1.959 3.408 . 0 0 "[ . 1 .]" 1 13 2 3 ASN HA 2 4 GLN H 2.200 . 3.700 2.887 2.203 3.539 . 0 0 "[ . 1 .]" 1 14 2 3 ASN HB3 2 4 GLN H 3.000 . 5.000 4.057 3.319 4.484 . 0 0 "[ . 1 .]" 1 15 2 3 ASN HB2 2 4 GLN H 2.500 . 5.000 3.992 3.001 4.611 . 0 0 "[ . 1 .]" 1 16 2 4 GLN H 2 4 GLN HG3 3.000 . 4.400 3.606 3.273 3.969 . 0 0 "[ . 1 .]" 1 17 2 4 GLN H 2 4 GLN HG2 3.000 . 4.400 4.328 3.927 4.440 0.040 2 0 "[ . 1 .]" 1 18 2 4 GLN H 2 4 GLN HB3 3.000 . 3.400 3.462 3.429 3.531 0.131 3 0 "[ . 1 .]" 1 19 2 4 GLN H 2 4 GLN HB2 3.000 . 3.400 2.255 2.136 2.515 . 0 0 "[ . 1 .]" 1 20 2 5 HIS HA 2 6 LEU MD1 3.000 . 6.300 4.591 2.859 5.210 . 0 0 "[ . 1 .]" 1 21 2 5 HIS HA 2 6 LEU MD2 3.000 . 6.000 3.550 2.811 4.990 . 0 0 "[ . 1 .]" 1 22 2 4 GLN HA 2 5 HIS H 2.700 . 2.700 2.315 2.171 2.603 . 0 0 "[ . 1 .]" 1 23 2 5 HIS H 2 5 HIS HB3 2.700 . 3.000 2.703 2.241 2.949 . 0 0 "[ . 1 .]" 1 24 2 5 HIS H 2 5 HIS HB2 2.500 . 2.700 2.479 2.291 2.827 0.127 13 0 "[ . 1 .]" 1 25 2 4 GLN HG2 2 5 HIS H 3.000 . 4.400 3.552 3.100 4.333 . 0 0 "[ . 1 .]" 1 26 2 4 GLN HG3 2 5 HIS H 3.000 . 4.700 4.336 3.379 4.742 0.042 13 0 "[ . 1 .]" 1 27 2 4 GLN HB3 2 5 HIS H 3.000 . 4.400 2.981 2.238 3.459 . 0 0 "[ . 1 .]" 1 28 2 4 GLN HB2 2 5 HIS H 3.000 . 4.400 4.185 3.722 4.441 0.041 13 0 "[ . 1 .]" 1 29 2 6 LEU HA 2 11 LEU HA 3.000 . 5.000 4.089 3.710 4.496 . 0 0 "[ . 1 .]" 1 30 2 6 LEU HA 2 6 LEU HG 3.000 . 5.000 3.337 2.561 3.650 . 0 0 "[ . 1 .]" 1 31 2 6 LEU HA 2 6 LEU MD1 3.000 . 5.000 1.888 1.788 2.171 . 0 0 "[ . 1 .]" 1 32 2 6 LEU HA 2 6 LEU MD2 3.000 . 5.000 2.786 2.371 3.788 . 0 0 "[ . 1 .]" 1 33 2 6 LEU HB3 2 6 LEU MD1 3.000 . 4.400 2.556 2.235 3.175 . 0 0 "[ . 1 .]" 1 34 2 6 LEU HB3 2 6 LEU MD2 3.000 . 4.400 3.023 2.556 3.191 . 0 0 "[ . 1 .]" 1 35 2 6 LEU HA 2 10 ASP HB3 3.000 . 3.400 2.229 1.844 3.114 . 0 0 "[ . 1 .]" 1 36 2 6 LEU HA 2 10 ASP HB2 3.000 . 5.000 2.728 1.991 3.075 . 0 0 "[ . 1 .]" 1 37 2 6 LEU HB2 2 11 LEU HA 3.000 . 5.000 4.003 3.234 4.717 . 0 0 "[ . 1 .]" 1 38 2 6 LEU HB3 2 11 LEU HA 3.000 . 5.000 2.504 2.061 3.256 . 0 0 "[ . 1 .]" 1 39 2 6 LEU MD1 2 10 ASP HB3 3.000 . 4.400 2.160 1.749 3.031 . 0 0 "[ . 1 .]" 1 40 2 6 LEU MD2 2 10 ASP HB3 3.000 . 6.000 3.715 3.369 4.523 . 0 0 "[ . 1 .]" 1 41 2 6 LEU MD1 2 10 ASP HB2 3.000 . 4.400 3.080 2.498 3.530 . 0 0 "[ . 1 .]" 1 42 2 6 LEU MD2 2 10 ASP HB2 3.000 . 6.000 4.710 4.420 5.063 . 0 0 "[ . 1 .]" 1 43 2 5 HIS HA 2 6 LEU H 3.000 . 3.400 2.236 2.180 2.268 . 0 0 "[ . 1 .]" 1 44 2 5 HIS HB3 2 6 LEU H 3.000 . 4.400 3.921 3.690 4.424 0.024 13 0 "[ . 1 .]" 1 45 2 5 HIS HB2 2 6 LEU H 3.000 . 4.400 4.288 4.103 4.418 0.018 5 0 "[ . 1 .]" 1 46 2 6 LEU H 2 6 LEU HB3 3.000 . 5.000 3.605 3.516 3.677 . 0 0 "[ . 1 .]" 1 47 2 6 LEU H 2 6 LEU HB2 3.000 . 5.000 2.391 2.285 2.479 . 0 0 "[ . 1 .]" 1 48 2 6 LEU H 2 6 LEU MD1 3.000 . 6.000 3.649 2.258 4.093 . 0 0 "[ . 1 .]" 1 49 2 6 LEU H 2 6 LEU MD2 3.000 . 6.000 2.834 2.179 3.968 . 0 0 "[ . 1 .]" 1 50 2 5 HIS H 2 6 LEU H 3.000 . 5.000 4.607 4.508 4.662 . 0 0 "[ . 1 .]" 1 51 2 7 CYS HA 2 11 LEU MD1 3.000 . 6.000 4.208 3.451 4.799 . 0 0 "[ . 1 .]" 1 52 2 7 CYS HA 2 11 LEU MD2 3.000 . 6.000 5.048 4.853 5.150 . 0 0 "[ . 1 .]" 1 53 2 7 CYS HA 2 11 LEU HB2 3.000 . 5.000 2.856 2.753 2.955 . 0 0 "[ . 1 .]" 1 54 2 7 CYS HA 2 11 LEU HB3 3.000 . 4.200 4.167 4.031 4.224 0.024 12 0 "[ . 1 .]" 1 55 2 7 CYS HA 2 11 LEU HG 3.000 . 5.000 3.896 3.793 4.140 . 0 0 "[ . 1 .]" 1 56 2 6 LEU HA 2 7 CYS H 1.800 . 2.700 2.417 2.214 2.561 . 0 0 "[ . 1 .]" 1 57 2 7 CYS H 2 7 CYS HB3 2.000 . 4.000 3.888 3.717 3.987 . 0 0 "[ . 1 .]" 1 58 2 7 CYS H 2 7 CYS HB2 3.000 . 4.000 2.996 2.642 3.250 . 0 0 "[ . 1 .]" 1 59 2 6 LEU HB3 2 7 CYS H 3.000 . 5.000 2.649 2.267 3.430 . 0 0 "[ . 1 .]" 1 60 2 6 LEU HB2 2 7 CYS H 3.000 . 5.000 3.943 3.669 4.368 . 0 0 "[ . 1 .]" 1 61 2 6 LEU MD1 2 7 CYS H 3.000 . 6.000 2.923 2.168 4.148 . 0 0 "[ . 1 .]" 1 62 2 6 LEU MD2 2 7 CYS H 3.000 . 6.000 4.377 4.263 4.650 . 0 0 "[ . 1 .]" 1 63 2 7 CYS H 2 10 ASP HB3 3.000 . 3.400 2.970 2.309 3.482 0.082 10 0 "[ . 1 .]" 1 64 2 7 CYS H 2 10 ASP HB2 3.000 . 3.400 2.041 1.773 2.481 . 0 0 "[ . 1 .]" 1 65 2 7 CYS HA 2 8 GLY H 2.200 . 5.000 3.382 2.846 3.483 . 0 0 "[ . 1 .]" 1 66 2 7 CYS HB2 2 8 GLY H 2.500 . 5.000 2.543 2.369 3.367 . 0 0 "[ . 1 .]" 1 67 2 9 SER HA 2 12 VAL QG 3.000 . 4.400 2.916 2.836 3.007 . 0 0 "[ . 1 .]" 1 68 2 9 SER H 2 9 SER QB 3.000 . 4.400 2.236 2.092 2.523 . 0 0 "[ . 1 .]" 1 69 2 8 GLY HA3 2 9 SER H 3.000 . 3.400 2.200 2.182 2.248 . 0 0 "[ . 1 .]" 1 70 2 8 GLY HA2 2 9 SER H 2.700 . 3.400 3.326 3.136 3.458 0.058 9 0 "[ . 1 .]" 1 71 2 6 LEU MD1 2 10 ASP HA 3.000 . 6.000 3.529 3.019 4.733 . 0 0 "[ . 1 .]" 1 72 2 6 LEU MD2 2 10 ASP HA 3.000 . 6.400 5.158 4.603 5.253 . 0 0 "[ . 1 .]" 1 73 2 8 GLY HA3 2 10 ASP H 3.000 . 5.000 3.879 3.448 4.875 . 0 0 "[ . 1 .]" 1 74 2 10 ASP H 2 10 ASP HB3 2.700 . 3.700 3.589 3.511 3.630 . 0 0 "[ . 1 .]" 1 75 2 10 ASP H 2 10 ASP HB2 2.700 . 3.700 2.479 2.185 2.952 . 0 0 "[ . 1 .]" 1 76 2 11 LEU HA 2 14 ALA MB 3.000 . 3.700 2.689 2.529 2.881 . 0 0 "[ . 1 .]" 1 77 2 11 LEU HA 2 11 LEU MD1 3.000 . 5.000 3.536 3.351 3.693 . 0 0 "[ . 1 .]" 1 78 2 11 LEU HA 2 11 LEU MD2 2.700 . 3.700 1.756 1.706 1.803 . 0 0 "[ . 1 .]" 1 79 2 11 LEU HB3 2 11 LEU MD1 3.000 . 5.000 2.042 1.905 2.225 . 0 0 "[ . 1 .]" 1 80 2 11 LEU HB3 2 11 LEU MD2 3.000 . 5.000 2.886 2.585 3.094 . 0 0 "[ . 1 .]" 1 81 2 11 LEU HB2 2 11 LEU MD1 3.000 . 5.000 2.830 2.565 3.015 . 0 0 "[ . 1 .]" 1 82 2 11 LEU HB2 2 11 LEU MD2 3.000 . 5.000 3.024 2.858 3.174 . 0 0 "[ . 1 .]" 1 83 2 10 ASP HB3 2 11 LEU H 3.000 . 5.000 3.346 2.882 3.833 . 0 0 "[ . 1 .]" 1 84 2 10 ASP HB2 2 11 LEU H 3.000 . 5.000 2.449 2.252 2.564 . 0 0 "[ . 1 .]" 1 85 2 11 LEU MD1 2 15 LEU QD 3.000 . 7.000 2.577 2.138 3.167 . 0 0 "[ . 1 .]" 1 86 2 11 LEU MD2 2 15 LEU QD 3.000 . 7.000 2.990 2.476 3.343 . 0 0 "[ . 1 .]" 1 87 2 11 LEU HB2 2 12 VAL HB 3.000 . 5.700 5.751 5.717 5.793 0.093 6 0 "[ . 1 .]" 1 88 2 12 VAL HA 2 12 VAL QG 3.000 . 4.400 2.063 1.965 2.127 . 0 0 "[ . 1 .]" 1 89 2 12 VAL HA 2 15 LEU HG 3.000 . 5.000 4.118 3.968 4.245 . 0 0 "[ . 1 .]" 1 90 2 11 LEU MD1 2 12 VAL HA 3.000 . 6.000 4.299 3.763 4.906 . 0 0 "[ . 1 .]" 1 91 2 11 LEU MD2 2 12 VAL HA 3.000 . 6.000 4.231 3.883 4.515 . 0 0 "[ . 1 .]" 1 92 2 12 VAL HA 2 15 LEU HB2 3.000 . 5.000 2.971 2.502 3.232 . 0 0 "[ . 1 .]" 1 93 2 12 VAL HA 2 15 LEU QD 3.000 . 4.400 2.570 2.270 2.924 . 0 0 "[ . 1 .]" 1 94 2 9 SER HA 2 12 VAL H 3.000 . 3.400 3.292 3.077 3.426 0.026 6 0 "[ . 1 .]" 1 95 2 11 LEU HA 2 12 VAL H 3.000 . 5.000 3.502 3.474 3.527 . 0 0 "[ . 1 .]" 1 96 2 12 VAL H 2 12 VAL HB 3.000 . 3.400 2.250 2.187 2.309 . 0 0 "[ . 1 .]" 1 97 2 11 LEU HB3 2 12 VAL H 3.000 . 6.000 2.955 2.917 2.994 . 0 0 "[ . 1 .]" 1 98 2 12 VAL H 2 12 VAL QG 2.700 . 3.700 2.618 2.507 2.721 . 0 0 "[ . 1 .]" 1 99 2 12 VAL QG 2 16 TYR QD 3.000 . 6.400 2.434 1.914 2.844 . 0 0 "[ . 1 .]" 1 100 2 13 GLU HA 2 16 TYR QB 2.700 . 4.600 2.443 2.248 2.623 . 0 0 "[ . 1 .]" 1 101 2 13 GLU HA 2 16 TYR QD 2.700 . 4.700 3.362 2.906 3.930 . 0 0 "[ . 1 .]" 1 102 2 13 GLU HA 2 13 GLU HG3 3.000 . 3.400 3.280 3.112 3.434 0.034 2 0 "[ . 1 .]" 1 103 2 13 GLU HA 2 13 GLU HG2 3.000 . 3.400 2.151 2.009 2.305 . 0 0 "[ . 1 .]" 1 104 2 13 GLU H 2 13 GLU HG3 3.000 . 3.400 2.706 2.247 3.116 . 0 0 "[ . 1 .]" 1 105 2 13 GLU H 2 13 GLU HG2 3.000 . 3.400 3.132 2.792 3.396 . 0 0 "[ . 1 .]" 1 106 2 10 ASP HA 2 13 GLU H 3.000 . 5.000 3.893 3.500 4.252 . 0 0 "[ . 1 .]" 1 107 2 12 VAL HA 2 13 GLU H 3.000 . 3.700 3.585 3.543 3.601 . 0 0 "[ . 1 .]" 1 108 2 12 VAL HB 2 13 GLU H 2.700 . 2.700 2.484 2.279 2.700 . 0 0 "[ . 1 .]" 1 109 2 13 GLU H 2 14 ALA H 3.000 . 3.400 2.759 2.623 2.837 . 0 0 "[ . 1 .]" 1 110 2 12 VAL H 2 13 GLU H 3.000 . 3.400 2.646 2.513 2.813 . 0 0 "[ . 1 .]" 1 111 2 14 ALA HA 2 17 LEU HB2 3.000 . 4.400 3.289 2.638 3.834 . 0 0 "[ . 1 .]" 1 112 2 14 ALA HA 2 17 LEU HB3 3.000 . 4.400 4.015 3.445 4.412 0.012 14 0 "[ . 1 .]" 1 113 2 13 GLU HG3 2 14 ALA H 3.000 . 5.000 4.734 4.482 4.963 . 0 0 "[ . 1 .]" 1 114 2 13 GLU HG2 2 14 ALA H 3.000 . 5.000 4.861 4.737 4.977 . 0 0 "[ . 1 .]" 1 115 2 13 GLU QB 2 14 ALA H 3.000 . 4.400 2.811 2.563 2.940 . 0 0 "[ . 1 .]" 1 116 2 14 ALA H 2 14 ALA MB 3.000 . 4.400 2.196 2.108 2.258 . 0 0 "[ . 1 .]" 1 117 2 14 ALA H 2 15 LEU H 3.000 . 3.400 2.860 2.814 2.923 . 0 0 "[ . 1 .]" 1 118 2 15 LEU HA 2 18 VAL MG1 3.000 . 6.000 3.404 3.175 3.706 . 0 0 "[ . 1 .]" 1 119 2 15 LEU HA 2 18 VAL MG2 3.000 . 6.000 2.587 2.224 3.107 . 0 0 "[ . 1 .]" 1 120 2 15 LEU HA 2 18 VAL HB 3.000 . 3.400 1.979 1.856 2.218 . 0 0 "[ . 1 .]" 1 121 2 15 LEU HA 2 15 LEU HG 3.000 . 3.400 2.611 2.558 2.688 . 0 0 "[ . 1 .]" 1 122 2 15 LEU HA 2 15 LEU QD 3.000 . 3.700 2.246 1.929 2.487 . 0 0 "[ . 1 .]" 1 123 2 15 LEU HB3 2 15 LEU QD 3.000 . 5.000 2.048 1.934 2.115 . 0 0 "[ . 1 .]" 1 124 2 15 LEU HB2 2 15 LEU QD 3.000 . 5.000 2.052 1.940 2.186 . 0 0 "[ . 1 .]" 1 125 1 4 GLU HA 2 15 LEU QD 3.000 . 6.000 8.929 8.479 9.243 3.243 9 15 [********+**-***] 1 126 2 14 ALA HA 2 15 LEU H 3.000 . 3.600 3.594 3.587 3.600 . 0 0 "[ . 1 .]" 1 127 2 14 ALA MB 2 15 LEU H 2.700 . 3.700 2.074 1.964 2.199 . 0 0 "[ . 1 .]" 1 128 2 15 LEU H 2 15 LEU HG 2.700 . 2.700 2.231 2.129 2.382 . 0 0 "[ . 1 .]" 1 129 2 15 LEU H 2 15 LEU HB3 2.200 . 3.700 3.621 3.609 3.630 . 0 0 "[ . 1 .]" 1 130 2 15 LEU H 2 15 LEU HB2 3.000 . 5.000 2.483 2.399 2.556 . 0 0 "[ . 1 .]" 1 131 2 15 LEU H 2 15 LEU QD 3.000 . 4.400 3.008 2.860 3.178 . 0 0 "[ . 1 .]" 1 132 2 12 VAL HA 2 15 LEU H 3.000 . 3.400 3.421 3.384 3.445 0.045 9 0 "[ . 1 .]" 1 133 2 16 TYR QB 2 16 TYR QD 2.000 . 4.200 2.202 2.162 2.259 . 0 0 "[ . 1 .]" 1 134 2 15 LEU HA 2 16 TYR H 3.000 . 5.000 3.563 3.556 3.574 . 0 0 "[ . 1 .]" 1 135 2 16 TYR H 2 16 TYR QB 2.700 . 3.700 2.075 2.053 2.129 . 0 0 "[ . 1 .]" 1 136 2 15 LEU HG 2 16 TYR H 3.000 . 5.000 4.402 4.307 4.524 . 0 0 "[ . 1 .]" 1 137 2 15 LEU HB2 2 16 TYR H 3.000 . 5.000 2.492 2.361 2.630 . 0 0 "[ . 1 .]" 1 138 2 15 LEU HB3 2 16 TYR H 3.000 . 3.400 3.419 3.374 3.435 0.035 8 0 "[ . 1 .]" 1 139 2 15 LEU H 2 16 TYR H 3.000 . 3.400 2.896 2.805 2.943 . 0 0 "[ . 1 .]" 1 140 2 16 TYR H 2 16 TYR QD 3.000 . 5.400 3.584 3.145 4.007 . 0 0 "[ . 1 .]" 1 141 2 16 TYR QB 2 17 LEU H 3.000 . 4.400 2.618 2.335 2.928 . 0 0 "[ . 1 .]" 1 142 2 17 LEU H 2 17 LEU HB3 3.000 . 5.000 3.302 2.898 3.593 . 0 0 "[ . 1 .]" 1 143 2 17 LEU H 2 17 LEU HB2 3.000 . 5.000 2.205 2.101 2.303 . 0 0 "[ . 1 .]" 1 144 2 17 LEU H 2 17 LEU QD 3.000 . 4.800 3.164 2.262 3.640 . 0 0 "[ . 1 .]" 1 145 2 16 TYR H 2 17 LEU H 3.000 . 3.400 2.865 2.685 2.983 . 0 0 "[ . 1 .]" 1 146 2 17 LEU H 2 18 VAL H 3.000 . 3.400 2.351 2.125 2.544 . 0 0 "[ . 1 .]" 1 147 2 15 LEU QD 2 18 VAL HB 3.000 . 4.400 3.280 3.068 3.414 . 0 0 "[ . 1 .]" 1 148 2 18 VAL HA 2 18 VAL MG1 2.700 . 4.400 2.357 2.288 2.485 . 0 0 "[ . 1 .]" 1 149 2 18 VAL HA 2 18 VAL MG2 2.700 . 4.400 2.319 2.180 2.390 . 0 0 "[ . 1 .]" 1 150 2 17 LEU HA 2 18 VAL H 3.000 . 3.400 3.416 3.283 3.479 0.079 7 0 "[ . 1 .]" 1 151 2 15 LEU HA 2 18 VAL H 3.000 . 3.400 3.172 2.921 3.376 . 0 0 "[ . 1 .]" 1 152 2 18 VAL H 2 18 VAL HB 2.700 . 2.700 2.435 2.373 2.474 . 0 0 "[ . 1 .]" 1 153 2 17 LEU HB3 2 18 VAL H 3.000 . 4.400 3.546 3.158 4.055 . 0 0 "[ . 1 .]" 1 154 2 17 LEU HB2 2 18 VAL H 3.000 . 4.400 3.537 3.254 3.991 . 0 0 "[ . 1 .]" 1 155 2 18 VAL H 2 18 VAL MG1 3.000 . 4.400 3.764 3.742 3.784 . 0 0 "[ . 1 .]" 1 156 2 18 VAL H 2 18 VAL MG2 2.700 . 3.700 2.448 2.317 2.671 . 0 0 "[ . 1 .]" 1 157 2 18 VAL H 2 19 CYS H 3.000 . 3.400 2.669 2.349 3.054 . 0 0 "[ . 1 .]" 1 158 2 18 VAL MG1 2 19 CYS HA 3.000 . 4.400 3.371 3.216 3.539 . 0 0 "[ . 1 .]" 1 159 2 19 CYS HB3 2 22 ARG HD3 3.000 . 6.000 4.175 3.318 5.626 . 0 0 "[ . 1 .]" 1 160 2 16 TYR HA 2 19 CYS H 3.000 . 5.000 4.329 4.002 4.813 . 0 0 "[ . 1 .]" 1 161 2 17 LEU HA 2 19 CYS H 3.000 . 5.000 4.980 4.866 5.069 0.069 6 0 "[ . 1 .]" 1 162 2 19 CYS H 2 20 GLY QA 3.000 . 6.000 4.402 4.229 4.541 . 0 0 "[ . 1 .]" 1 163 2 18 VAL HA 2 19 CYS H 3.000 . 4.000 3.578 3.566 3.585 . 0 0 "[ . 1 .]" 1 164 2 15 LEU HA 2 19 CYS H 3.000 . 3.400 3.203 2.852 3.426 0.026 7 0 "[ . 1 .]" 1 165 2 19 CYS H 2 19 CYS HB3 2.200 . 3.700 3.632 3.574 3.763 0.063 6 0 "[ . 1 .]" 1 166 2 19 CYS H 2 19 CYS HB2 3.000 . 3.400 2.740 2.310 2.865 . 0 0 "[ . 1 .]" 1 167 2 18 VAL HB 2 19 CYS H 2.700 . 2.700 2.200 2.118 2.299 . 0 0 "[ . 1 .]" 1 168 2 18 VAL MG1 2 19 CYS H 3.000 . 4.400 2.957 2.660 3.274 . 0 0 "[ . 1 .]" 1 169 2 18 VAL MG2 2 19 CYS H 3.000 . 4.400 3.741 3.723 3.759 . 0 0 "[ . 1 .]" 1 170 2 19 CYS HB3 2 20 GLY H 2.700 . 5.000 3.488 2.339 4.516 . 0 0 "[ . 1 .]" 1 171 2 19 CYS HB2 2 20 GLY H 3.000 . 5.000 2.325 1.969 4.336 . 0 0 "[ . 1 .]" 1 172 2 19 CYS H 2 20 GLY H 3.000 . 3.400 2.893 2.627 3.367 . 0 0 "[ . 1 .]" 1 173 2 21 GLU HA 2 21 GLU QG 2.700 . 3.700 2.456 2.034 3.310 . 0 0 "[ . 1 .]" 1 174 2 20 GLY QA 2 21 GLU H 3.000 . 4.400 2.389 2.191 2.650 . 0 0 "[ . 1 .]" 1 175 2 21 GLU H 2 21 GLU QG 3.000 . 4.400 2.692 1.891 3.995 . 0 0 "[ . 1 .]" 1 176 2 21 GLU H 2 21 GLU HB3 3.000 . 4.400 3.447 2.727 4.117 . 0 0 "[ . 1 .]" 1 177 2 21 GLU H 2 21 GLU HB2 3.000 . 4.400 2.697 2.099 3.956 . 0 0 "[ . 1 .]" 1 178 2 21 GLU H 2 22 ARG H 3.000 . 5.000 2.954 2.395 3.782 . 0 0 "[ . 1 .]" 1 179 2 20 GLY H 2 21 GLU H 3.000 . 5.000 3.890 2.746 4.348 . 0 0 "[ . 1 .]" 1 180 2 22 ARG HA 2 22 ARG HD3 3.000 . 4.400 4.148 3.157 4.430 0.030 9 0 "[ . 1 .]" 1 181 2 22 ARG HA 2 22 ARG HD2 3.000 . 4.800 4.415 3.343 4.802 0.002 8 0 "[ . 1 .]" 1 182 2 22 ARG HA 2 22 ARG HG3 2.700 . 3.700 2.627 1.936 3.714 0.014 14 0 "[ . 1 .]" 1 183 2 22 ARG HA 2 22 ARG HG2 3.000 . 3.400 2.795 2.411 3.416 0.016 3 0 "[ . 1 .]" 1 184 2 22 ARG H 2 22 ARG HD3 3.000 . 4.400 3.705 2.022 4.404 0.004 9 0 "[ . 1 .]" 1 185 2 22 ARG H 2 22 ARG HD2 3.000 . 4.400 3.772 2.648 4.451 0.051 14 0 "[ . 1 .]" 1 186 2 21 GLU QG 2 22 ARG H 3.000 . 4.400 3.558 1.901 3.991 . 0 0 "[ . 1 .]" 1 187 2 21 GLU HB3 2 22 ARG H 3.000 . 3.400 2.937 1.880 3.467 0.067 8 0 "[ . 1 .]" 1 188 2 21 GLU HB2 2 22 ARG H 3.000 . 3.400 2.416 1.876 3.420 0.020 14 0 "[ . 1 .]" 1 189 1 3 VAL H 1 4 GLU H 4.300 . 4.300 2.631 2.455 2.821 . 0 0 "[ . 1 .]" 1 190 1 3 VAL HA 1 4 GLU H 2.000 . 2.700 3.561 3.531 3.587 0.887 4 15 [***+*******-***] 1 191 1 4 GLU H 1 4 GLU QB 3.000 . 4.400 2.476 2.208 2.743 . 0 0 "[ . 1 .]" 1 192 1 5 GLN HA 1 6 CYS HA 3.000 . 5.000 4.668 4.616 4.704 . 0 0 "[ . 1 .]" 1 193 1 5 GLN HA 1 5 GLN QG 3.000 . 4.400 2.436 2.058 2.899 . 0 0 "[ . 1 .]" 1 194 1 4 GLU QB 1 5 GLN H 3.000 . 6.000 3.337 3.164 3.532 . 0 0 "[ . 1 .]" 1 195 1 5 GLN H 1 5 GLN QG 2.700 . 3.700 3.601 2.702 4.040 0.340 1 0 "[ . 1 .]" 1 196 1 5 GLN HA 1 6 CYS H 3.000 . 3.400 3.589 3.563 3.615 0.215 12 0 "[ . 1 .]" 1 197 1 6 CYS H 1 6 CYS QB 3.000 . 4.400 2.482 2.154 2.638 . 0 0 "[ . 1 .]" 1 198 1 5 GLN QG 1 6 CYS H 3.000 . 6.000 3.758 2.619 4.520 . 0 0 "[ . 1 .]" 1 199 1 7 CYS HA 1 8 THR HG1 3.000 . 5.000 4.881 4.758 4.963 . 0 0 "[ . 1 .]" 1 200 1 8 THR HA 1 8 THR HG1 2.700 . 3.700 2.313 2.072 2.743 . 0 0 "[ . 1 .]" 1 201 1 7 CYS HA 1 8 THR H 2.700 . 2.700 3.428 3.341 3.549 0.849 12 15 [*********-*+***] 1 202 1 8 THR H 1 8 THR HB 2.700 . 2.700 2.617 2.304 2.869 0.169 10 0 "[ . 1 .]" 1 203 1 7 CYS QB 1 8 THR H 2.700 . 3.700 3.011 2.436 3.281 . 0 0 "[ . 1 .]" 1 204 1 8 THR H 1 8 THR HG1 2.700 . 3.700 2.146 1.921 2.446 . 0 0 "[ . 1 .]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 44 _Distance_constraint_stats_list.Viol_count 177 _Distance_constraint_stats_list.Viol_total 3918.267 _Distance_constraint_stats_list.Viol_max 15.613 _Distance_constraint_stats_list.Viol_rms 2.2093 _Distance_constraint_stats_list.Viol_average_all_restraints 0.3958 _Distance_constraint_stats_list.Viol_average_violations_only 1.4758 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . 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 222.397 15.613 9 15 [*****-**+******] 1 3 VAL 0.000 0.000 . 0 "[ . 1 .]" 1 4 GLU 0.000 0.000 . 0 "[ . 1 .]" 1 5 GLN 0.000 0.000 . 0 "[ . 1 .]" 1 6 CYS 0.000 0.000 . 0 "[ . 1 .]" 1 7 CYS 0.000 0.000 . 0 "[ . 1 .]" 1 8 THR 0.000 0.000 . 0 "[ . 1 .]" 2 1 PHE 0.016 0.016 13 0 "[ . 1 .]" 2 2 VAL 0.000 0.000 . 0 "[ . 1 .]" 2 3 ASN 0.016 0.016 13 0 "[ . 1 .]" 2 4 GLN 0.000 0.000 . 0 "[ . 1 .]" 2 5 HIS 0.000 0.000 . 0 "[ . 1 .]" 2 6 LEU 0.038 0.037 9 0 "[ . 1 .]" 2 7 CYS 3.109 0.790 13 2 "[ . -1 + .]" 2 8 GLY 8.455 0.624 7 5 "[ - * + 1 **]" 2 9 SER 0.000 0.000 . 0 "[ . 1 .]" 2 10 ASP 0.406 0.151 6 0 "[ . 1 .]" 2 11 LEU 5.407 0.790 13 2 "[ . -1 + .]" 2 12 VAL 11.721 0.624 7 6 "[ - * + 1 ***]" 2 13 GLU 2.377 0.384 6 0 "[ . 1 .]" 2 14 ALA 12.403 0.807 7 13 "[ ****+*****-**]" 2 15 LEU 7.382 0.752 12 5 "[ * .* * + -.]" 2 16 TYR 5.079 0.522 13 1 "[ . 1 + .]" 2 17 LEU 2.377 0.384 6 0 "[ . 1 .]" 2 18 VAL 11.997 0.807 7 13 "[ ****+*****-**]" 2 19 CYS 6.858 0.752 12 5 "[ * .* * + -.]" 2 20 GLY 0.000 0.000 . 0 "[ . 1 .]" 2 21 GLU 222.397 15.613 9 15 [*****-**+******] 2 22 ARG 0.000 0.000 . 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 2 1 PHE CA 2 3 ASN CA . 4.700 7.200 6.835 6.104 7.216 0.016 13 0 "[ . 1 .]" 2 2 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 5.900 5.049 6.327 . 0 0 "[ . 1 .]" 2 3 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 6.710 6.429 7.073 . 0 0 "[ . 1 .]" 2 4 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.420 6.098 6.637 . 0 0 "[ . 1 .]" 2 5 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 6.897 6.564 7.039 . 0 0 "[ . 1 .]" 2 6 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 6.954 6.831 7.237 0.037 9 0 "[ . 1 .]" 2 7 2 7 CYS CA 2 9 SER CA . 4.700 7.200 6.470 5.988 6.638 . 0 0 "[ . 1 .]" 2 8 2 8 GLY CA 2 10 ASP CA . 4.700 7.200 5.197 4.979 5.800 . 0 0 "[ . 1 .]" 2 9 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.556 5.353 5.707 . 0 0 "[ . 1 .]" 2 10 2 10 ASP CA 2 12 VAL CA . 4.700 7.200 5.405 5.253 5.561 . 0 0 "[ . 1 .]" 2 11 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.717 5.408 5.925 . 0 0 "[ . 1 .]" 2 12 2 12 VAL CA 2 14 ALA CA . 4.700 7.200 5.080 4.980 5.297 . 0 0 "[ . 1 .]" 2 13 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.727 5.613 5.833 . 0 0 "[ . 1 .]" 2 14 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.291 5.215 5.422 . 0 0 "[ . 1 .]" 2 15 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.407 5.191 5.601 . 0 0 "[ . 1 .]" 2 16 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 5.514 5.295 5.762 . 0 0 "[ . 1 .]" 2 17 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.868 5.713 6.049 . 0 0 "[ . 1 .]" 2 18 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 5.936 5.538 6.423 . 0 0 "[ . 1 .]" 2 19 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 5.744 5.422 6.596 . 0 0 "[ . 1 .]" 2 20 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 5.914 5.433 6.851 . 0 0 "[ . 1 .]" 2 21 1 1 GLY CA 2 21 GLU CA . 4.700 7.200 22.026 21.339 22.813 15.613 9 15 [*****-**+******] 2 22 1 1 GLY CA 1 3 VAL CA . 4.700 7.200 5.663 5.182 6.196 . 0 0 "[ . 1 .]" 2 23 1 3 VAL CA 1 5 GLN CA . 4.700 7.200 5.321 5.216 5.510 . 0 0 "[ . 1 .]" 2 24 1 4 GLU CA 1 6 CYS CA . 4.700 7.200 6.080 5.971 6.279 . 0 0 "[ . 1 .]" 2 25 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.406 5.247 5.547 . 0 0 "[ . 1 .]" 2 26 1 6 CYS CA 1 8 THR CA . 4.700 7.200 5.573 5.363 5.735 . 0 0 "[ . 1 .]" 2 27 2 7 CYS O 2 11 LEU H . 2.300 2.600 2.465 1.510 2.643 0.790 13 2 "[ . -1 + .]" 2 28 2 7 CYS O 2 11 LEU N . 2.700 3.300 3.231 2.386 3.398 0.314 13 0 "[ . 1 .]" 2 29 2 8 GLY O 2 11 LEU H . 2.300 2.600 2.312 1.941 2.705 0.359 3 0 "[ . 1 .]" 2 30 2 8 GLY O 2 11 LEU N . 2.700 3.300 2.833 2.597 3.231 0.103 3 0 "[ . 1 .]" 2 31 2 8 GLY O 2 12 VAL H . 2.300 2.600 1.871 1.676 2.275 0.624 7 5 "[ - * + 1 **]" 2 32 2 8 GLY O 2 12 VAL N . 2.700 3.300 2.807 2.578 3.232 0.122 7 0 "[ . 1 .]" 2 33 2 10 ASP O 2 14 ALA H . 2.300 2.600 2.461 2.149 2.607 0.151 6 0 "[ . 1 .]" 2 34 2 10 ASP O 2 14 ALA N . 2.700 3.300 3.260 2.993 3.348 0.048 5 0 "[ . 1 .]" 2 35 2 11 LEU O 2 15 LEU H . 2.300 2.600 2.331 2.124 2.393 0.176 13 0 "[ . 1 .]" 2 36 2 11 LEU O 2 15 LEU N . 2.700 3.300 3.305 3.102 3.372 0.072 15 0 "[ . 1 .]" 2 37 2 12 VAL O 2 16 TYR H . 2.300 2.600 1.961 1.778 2.090 0.522 13 1 "[ . 1 + .]" 2 38 2 12 VAL O 2 16 TYR N . 2.700 3.300 2.933 2.741 3.051 . 0 0 "[ . 1 .]" 2 39 2 13 GLU O 2 17 LEU H . 2.300 2.600 2.176 1.916 2.493 0.384 6 0 "[ . 1 .]" 2 40 2 13 GLU O 2 17 LEU N . 2.700 3.300 3.053 2.673 3.242 0.027 3 0 "[ . 1 .]" 2 41 2 14 ALA O 2 18 VAL H . 2.300 2.600 1.717 1.493 2.207 0.807 7 13 "[ ****+*****-**]" 2 42 2 14 ALA O 2 18 VAL N . 2.700 3.300 2.485 2.406 2.728 0.294 5 0 "[ . 1 .]" 2 43 2 15 LEU O 2 19 CYS H . 2.300 2.600 1.888 1.548 2.361 0.752 12 5 "[ * .* * + -.]" 2 44 2 15 LEU O 2 19 CYS N . 2.700 3.300 2.806 2.462 3.232 0.238 6 0 "[ . 1 .]" 2 stop_ save_
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