NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
387798 | 1mpz | 5410 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mpz 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 274 _Distance_constraint_stats_list.Viol_count 301 _Distance_constraint_stats_list.Viol_total 554.843 _Distance_constraint_stats_list.Viol_max 0.613 _Distance_constraint_stats_list.Viol_rms 0.0320 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0042 _Distance_constraint_stats_list.Viol_average_violations_only 0.0838 _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 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 2 THR 0.581 0.062 19 0 "[ . 1 . 2 ]" 1 3 THR 1.267 0.066 10 0 "[ . 1 . 2 ]" 1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 6 CYS 6.073 0.613 11 2 "[ . 1+- . 2 ]" 1 7 CYS 1.147 0.613 11 1 "[ . 1+ . 2 ]" 1 8 ARG 1.710 0.542 9 1 "[ . +1 . 2 ]" 1 9 GLN 2.204 0.287 21 0 "[ . 1 . 2 ]" 1 10 CYS 7.593 0.542 9 2 "[ . +1 - . 2 ]" 1 11 LYS 1.167 0.335 20 0 "[ . 1 . 2 ]" 1 12 LEU 1.691 0.335 20 0 "[ . 1 . 2 ]" 1 13 LYS 0.427 0.128 9 0 "[ . 1 . 2 ]" 1 14 PRO 0.268 0.162 15 0 "[ . 1 . 2 ]" 1 15 ALA 0.277 0.162 15 0 "[ . 1 . 2 ]" 1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 17 THR 1.664 0.434 19 0 "[ . 1 . 2 ]" 1 18 THR 3.387 0.495 15 0 "[ . 1 . 2 ]" 1 19 CYS 1.749 0.495 15 0 "[ . 1 . 2 ]" 1 20 TRP 0.714 0.236 6 0 "[ . 1 . 2 ]" 1 21 LYS 0.016 0.009 18 0 "[ . 1 . 2 ]" 1 22 THR 2.017 0.463 18 0 "[ . 1 . 2 ]" 1 23 SER 0.006 0.006 6 0 "[ . 1 . 2 ]" 1 24 LEU 0.069 0.018 9 0 "[ . 1 . 2 ]" 1 25 THR 2.405 0.463 18 0 "[ . 1 . 2 ]" 1 26 SER 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 27 HIS 0.220 0.026 11 0 "[ . 1 . 2 ]" 1 28 TYR 0.285 0.236 6 0 "[ . 1 . 2 ]" 1 29 CYS 1.305 0.352 1 0 "[ . 1 . 2 ]" 1 30 THR 0.923 0.352 1 0 "[ . 1 . 2 ]" 1 31 GLY 0.174 0.102 10 0 "[ . 1 . 2 ]" 1 32 LYS 0.602 0.059 17 0 "[ . 1 . 2 ]" 1 34 CYS 0.682 0.279 13 0 "[ . 1 . 2 ]" 1 35 ASP 0.682 0.279 13 0 "[ . 1 . 2 ]" 1 36 CYS 0.076 0.062 1 0 "[ . 1 . 2 ]" 1 37 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 38 LEU 4.111 0.449 11 0 "[ . 1 . 2 ]" 1 39 TYR 0.352 0.203 6 0 "[ . 1 . 2 ]" 1 40 PRO 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 1 CYS CB 1 10 CYS SG . . 4.000 2.960 1.977 3.383 . 0 0 "[ . 1 . 2 ]" 1 2 1 1 CYS HA 1 2 THR H . . 4.000 2.762 2.136 3.631 . 0 0 "[ . 1 . 2 ]" 1 3 1 1 CYS QB 1 3 THR H . . 5.000 3.753 2.402 4.852 . 0 0 "[ . 1 . 2 ]" 1 4 1 1 CYS QB 1 4 GLY H . . 8.000 5.667 4.769 7.096 . 0 0 "[ . 1 . 2 ]" 1 5 1 1 CYS QB 1 6 CYS HA . . 6.000 4.834 3.881 5.657 . 0 0 "[ . 1 . 2 ]" 1 6 1 1 CYS QB 1 6 CYS QB . . 7.000 3.779 1.828 5.422 . 0 0 "[ . 1 . 2 ]" 1 7 1 1 CYS SG 1 10 CYS CB . . 4.000 2.948 1.997 3.615 . 0 0 "[ . 1 . 2 ]" 1 8 1 1 CYS SG 1 10 CYS SG . . 3.000 1.858 0.983 2.406 . 0 0 "[ . 1 . 2 ]" 1 9 1 2 THR H 1 2 THR HB . . 4.000 3.190 1.646 3.980 . 0 0 "[ . 1 . 2 ]" 1 10 1 2 THR H 1 9 GLN QB . . 8.000 5.858 4.699 7.119 . 0 0 "[ . 1 . 2 ]" 1 11 1 2 THR HA 1 3 THR H . . 4.000 3.198 2.412 3.629 . 0 0 "[ . 1 . 2 ]" 1 12 1 2 THR HA 1 38 LEU H . . 5.000 4.926 3.657 5.062 0.062 19 0 "[ . 1 . 2 ]" 1 13 1 2 THR HB 1 3 THR H . . 5.000 3.932 2.094 4.703 . 0 0 "[ . 1 . 2 ]" 1 14 1 2 THR MG 1 3 THR H . . 8.000 3.401 2.174 4.278 . 0 0 "[ . 1 . 2 ]" 1 15 1 2 THR MG 1 10 CYS H . . 8.000 5.715 3.622 6.581 . 0 0 "[ . 1 . 2 ]" 1 16 1 3 THR H 1 6 CYS H . . 5.000 4.616 4.102 5.032 0.032 10 0 "[ . 1 . 2 ]" 1 17 1 3 THR HA 1 3 THR HB . . 3.000 3.024 2.458 3.066 0.066 10 0 "[ . 1 . 2 ]" 1 18 1 3 THR HA 1 4 GLY H . . 4.000 3.508 3.229 3.630 . 0 0 "[ . 1 . 2 ]" 1 19 1 3 THR HB 1 4 GLY H . . 5.000 2.025 1.732 2.527 . 0 0 "[ . 1 . 2 ]" 1 20 1 3 THR HB 1 9 GLN QG . . 6.000 4.280 2.371 5.321 . 0 0 "[ . 1 . 2 ]" 1 21 1 3 THR MG 1 4 GLY H . . 8.000 2.445 1.858 3.483 . 0 0 "[ . 1 . 2 ]" 1 22 1 4 GLY H 1 5 PRO QD . . 7.000 3.096 2.495 3.791 . 0 0 "[ . 1 . 2 ]" 1 23 1 4 GLY H 1 6 CYS H . . 6.000 2.757 2.329 4.049 . 0 0 "[ . 1 . 2 ]" 1 24 1 4 GLY H 1 7 CYS QB . . 8.000 7.108 7.025 7.187 . 0 0 "[ . 1 . 2 ]" 1 25 1 4 GLY H 1 9 GLN QB . . 7.000 2.777 2.191 3.575 . 0 0 "[ . 1 . 2 ]" 1 26 1 4 GLY QA 1 5 PRO QB . . 6.000 4.356 4.242 4.406 . 0 0 "[ . 1 . 2 ]" 1 27 1 4 GLY QA 1 9 GLN QB . . 5.000 3.769 2.679 4.365 . 0 0 "[ . 1 . 2 ]" 1 28 1 5 PRO QB 1 6 CYS H . . 5.000 3.814 3.427 4.073 . 0 0 "[ . 1 . 2 ]" 1 29 1 5 PRO QB 1 7 CYS QB . . 6.000 3.095 2.419 4.556 . 0 0 "[ . 1 . 2 ]" 1 30 1 5 PRO QB 1 8 ARG QB . . 7.000 5.258 4.273 5.979 . 0 0 "[ . 1 . 2 ]" 1 31 1 5 PRO QB 1 35 ASP H . . 6.000 5.234 4.463 5.664 . 0 0 "[ . 1 . 2 ]" 1 32 1 5 PRO QD 1 8 ARG QG . . 7.000 5.485 4.768 5.953 . 0 0 "[ . 1 . 2 ]" 1 33 1 5 PRO QG 1 9 GLN H . . 7.000 4.907 3.900 6.030 . 0 0 "[ . 1 . 2 ]" 1 34 1 5 PRO QG 1 9 GLN QB . . 8.000 4.001 2.907 5.458 . 0 0 "[ . 1 . 2 ]" 1 35 1 5 PRO QG 1 32 LYS H . . 7.000 6.192 5.805 6.745 . 0 0 "[ . 1 . 2 ]" 1 36 1 6 CYS CB 1 29 CYS SG . . 4.000 3.480 3.235 3.682 . 0 0 "[ . 1 . 2 ]" 1 37 1 6 CYS H 1 7 CYS H . . 4.000 3.713 3.480 4.613 0.613 11 1 "[ . 1+ . 2 ]" 1 38 1 6 CYS H 1 10 CYS QB . . 6.000 2.764 1.742 5.485 . 0 0 "[ . 1 . 2 ]" 1 39 1 6 CYS HA 1 10 CYS QB . . 5.000 1.902 1.242 3.881 . 0 0 "[ . 1 . 2 ]" 1 40 1 6 CYS HA 1 11 LYS QG . . 5.000 4.459 3.791 4.907 . 0 0 "[ . 1 . 2 ]" 1 41 1 6 CYS QB 1 9 GLN H . . 5.000 4.583 4.005 5.183 0.183 16 0 "[ . 1 . 2 ]" 1 42 1 6 CYS QB 1 10 CYS HA . . 4.000 4.192 3.743 4.520 0.520 12 1 "[ . 1 + . 2 ]" 1 43 1 6 CYS QB 1 10 CYS QB . . 5.000 2.347 1.552 3.931 . 0 0 "[ . 1 . 2 ]" 1 44 1 6 CYS QB 1 13 LYS QD . . 8.000 4.191 3.744 4.720 . 0 0 "[ . 1 . 2 ]" 1 45 1 6 CYS QB 1 38 LEU QB . . 8.000 3.799 2.596 4.233 . 0 0 "[ . 1 . 2 ]" 1 46 1 6 CYS QB 1 38 LEU QD . . 9.000 1.630 1.513 1.818 . 0 0 "[ . 1 . 2 ]" 1 47 1 6 CYS SG 1 29 CYS CB . . 4.000 3.042 2.748 3.457 . 0 0 "[ . 1 . 2 ]" 1 48 1 6 CYS SG 1 29 CYS SG . . 3.000 1.956 1.488 2.406 . 0 0 "[ . 1 . 2 ]" 1 49 1 7 CYS CB 1 34 CYS SG . . 4.000 3.173 2.716 3.434 . 0 0 "[ . 1 . 2 ]" 1 50 1 7 CYS H 1 8 ARG H . . 5.000 3.615 1.801 4.539 . 0 0 "[ . 1 . 2 ]" 1 51 1 7 CYS H 1 10 CYS QB . . 8.000 4.524 3.219 6.863 . 0 0 "[ . 1 . 2 ]" 1 52 1 7 CYS H 1 13 LYS QD . . 7.000 6.492 5.307 7.104 0.104 21 0 "[ . 1 . 2 ]" 1 53 1 7 CYS HA 1 11 LYS H . . 5.000 4.222 3.506 5.010 0.010 1 0 "[ . 1 . 2 ]" 1 54 1 7 CYS HA 1 11 LYS QG . . 6.000 1.879 1.388 4.060 . 0 0 "[ . 1 . 2 ]" 1 55 1 7 CYS QB 1 8 ARG H . . 4.000 3.852 3.471 4.036 0.036 5 0 "[ . 1 . 2 ]" 1 56 1 7 CYS QB 1 11 LYS H . . 8.000 5.544 4.939 6.726 . 0 0 "[ . 1 . 2 ]" 1 57 1 7 CYS SG 1 34 CYS CB . . 4.000 2.728 2.469 3.094 . 0 0 "[ . 1 . 2 ]" 1 58 1 7 CYS SG 1 34 CYS SG . . 3.000 1.929 1.619 2.309 . 0 0 "[ . 1 . 2 ]" 1 59 1 8 ARG H 1 8 ARG QG . . 5.000 3.962 2.666 4.532 . 0 0 "[ . 1 . 2 ]" 1 60 1 8 ARG H 1 9 GLN H . . 5.000 2.313 1.461 3.260 . 0 0 "[ . 1 . 2 ]" 1 61 1 8 ARG H 1 10 CYS H . . 5.000 4.450 3.043 5.542 0.542 9 1 "[ . +1 . 2 ]" 1 62 1 8 ARG H 1 11 LYS H . . 5.000 3.307 2.716 4.551 . 0 0 "[ . 1 . 2 ]" 1 63 1 8 ARG H 1 11 LYS QB . . 5.000 3.291 2.221 4.435 . 0 0 "[ . 1 . 2 ]" 1 64 1 8 ARG H 1 11 LYS QD . . 5.000 3.472 1.521 4.341 . 0 0 "[ . 1 . 2 ]" 1 65 1 8 ARG H 1 11 LYS QG . . 6.000 2.342 1.545 4.854 . 0 0 "[ . 1 . 2 ]" 1 66 1 8 ARG H 1 12 LEU HA . . 5.000 5.012 4.946 5.041 0.041 16 0 "[ . 1 . 2 ]" 1 67 1 8 ARG H 1 13 LYS QE . . 8.000 6.408 5.089 7.188 . 0 0 "[ . 1 . 2 ]" 1 68 1 8 ARG QB 1 9 GLN QG . . 5.000 3.546 2.605 4.053 . 0 0 "[ . 1 . 2 ]" 1 69 1 8 ARG QB 1 32 LYS H . . 7.000 3.585 2.690 4.958 . 0 0 "[ . 1 . 2 ]" 1 70 1 8 ARG QG 1 9 GLN H . . 6.000 3.915 1.997 4.460 . 0 0 "[ . 1 . 2 ]" 1 71 1 9 GLN H 1 10 CYS H . . 3.000 2.834 1.829 3.287 0.287 21 0 "[ . 1 . 2 ]" 1 72 1 9 GLN H 1 32 LYS H . . 5.000 4.954 4.473 5.059 0.059 17 0 "[ . 1 . 2 ]" 1 73 1 9 GLN H 1 38 LEU QD . . 8.000 4.931 4.383 5.577 . 0 0 "[ . 1 . 2 ]" 1 74 1 9 GLN QB 1 10 CYS H . . 5.000 2.606 1.805 4.001 . 0 0 "[ . 1 . 2 ]" 1 75 1 9 GLN QB 1 32 LYS H . . 8.000 6.694 6.011 6.987 . 0 0 "[ . 1 . 2 ]" 1 76 1 10 CYS H 1 38 LEU QD . . 7.000 4.306 3.714 4.744 . 0 0 "[ . 1 . 2 ]" 1 77 1 10 CYS H 1 38 LEU HG . . 8.000 6.949 4.188 8.025 0.025 21 0 "[ . 1 . 2 ]" 1 78 1 10 CYS QB 1 13 LYS QD . . 8.000 5.191 3.506 6.049 . 0 0 "[ . 1 . 2 ]" 1 79 1 10 CYS QB 1 38 LEU QD . . 9.000 2.959 1.764 3.835 . 0 0 "[ . 1 . 2 ]" 1 80 1 11 LYS H 1 13 LYS H . . 5.000 4.742 3.983 5.040 0.040 9 0 "[ . 1 . 2 ]" 1 81 1 11 LYS H 1 13 LYS QG . . 7.000 5.753 4.581 6.750 . 0 0 "[ . 1 . 2 ]" 1 82 1 11 LYS HA 1 12 LEU H . . 3.000 2.911 2.261 3.335 0.335 20 0 "[ . 1 . 2 ]" 1 83 1 11 LYS HA 1 12 LEU HA . . 5.000 4.755 4.391 5.013 0.013 16 0 "[ . 1 . 2 ]" 1 84 1 11 LYS HA 1 38 LEU QD . . 6.000 1.663 1.287 1.972 . 0 0 "[ . 1 . 2 ]" 1 85 1 11 LYS QB 1 12 LEU H . . 8.000 4.054 3.928 4.123 . 0 0 "[ . 1 . 2 ]" 1 86 1 11 LYS QB 1 27 HIS QB . . 8.000 6.180 5.540 6.839 . 0 0 "[ . 1 . 2 ]" 1 87 1 11 LYS QB 1 29 CYS QB . . 5.000 2.361 1.699 3.830 . 0 0 "[ . 1 . 2 ]" 1 88 1 11 LYS QB 1 38 LEU QB . . 5.000 4.119 3.746 4.703 . 0 0 "[ . 1 . 2 ]" 1 89 1 11 LYS QD 1 29 CYS QB . . 8.000 3.408 2.056 5.461 . 0 0 "[ . 1 . 2 ]" 1 90 1 11 LYS QD 1 31 GLY H . . 6.000 3.160 2.132 5.196 . 0 0 "[ . 1 . 2 ]" 1 91 1 11 LYS QG 1 30 THR H . . 8.000 3.789 2.084 5.313 . 0 0 "[ . 1 . 2 ]" 1 92 1 11 LYS QG 1 31 GLY H . . 8.000 3.433 1.929 4.063 . 0 0 "[ . 1 . 2 ]" 1 93 1 12 LEU H 1 12 LEU HA . . 3.000 2.738 2.576 2.936 . 0 0 "[ . 1 . 2 ]" 1 94 1 12 LEU H 1 12 LEU HG . . 3.000 2.622 1.965 3.134 0.134 21 0 "[ . 1 . 2 ]" 1 95 1 12 LEU H 1 13 LYS QE . . 5.000 3.112 1.776 4.544 . 0 0 "[ . 1 . 2 ]" 1 96 1 12 LEU H 1 38 LEU QD . . 5.000 3.652 3.229 4.118 . 0 0 "[ . 1 . 2 ]" 1 97 1 12 LEU QB 1 13 LYS H . . 5.000 3.749 3.486 4.017 . 0 0 "[ . 1 . 2 ]" 1 98 1 12 LEU HG 1 14 PRO QD . . 7.000 5.482 4.952 6.134 . 0 0 "[ . 1 . 2 ]" 1 99 1 13 LYS H 1 13 LYS QD . . 4.000 2.092 1.605 3.232 . 0 0 "[ . 1 . 2 ]" 1 100 1 13 LYS H 1 13 LYS QG . . 5.000 2.352 1.127 3.534 . 0 0 "[ . 1 . 2 ]" 1 101 1 13 LYS H 1 38 LEU QD . . 7.000 3.492 2.675 3.834 . 0 0 "[ . 1 . 2 ]" 1 102 1 13 LYS H 1 38 LEU HG . . 8.000 6.368 5.082 6.626 . 0 0 "[ . 1 . 2 ]" 1 103 1 13 LYS HA 1 13 LYS QD . . 5.000 4.021 3.615 4.531 . 0 0 "[ . 1 . 2 ]" 1 104 1 13 LYS HA 1 13 LYS QG . . 4.000 2.933 2.236 3.407 . 0 0 "[ . 1 . 2 ]" 1 105 1 13 LYS HA 1 14 PRO QD . . 4.000 2.093 1.878 2.402 . 0 0 "[ . 1 . 2 ]" 1 106 1 13 LYS HA 1 14 PRO QG . . 5.000 4.056 3.861 4.323 . 0 0 "[ . 1 . 2 ]" 1 107 1 13 LYS QB 1 14 PRO QD . . 7.000 1.838 1.555 2.453 . 0 0 "[ . 1 . 2 ]" 1 108 1 13 LYS QB 1 15 ALA H . . 8.000 3.800 2.337 6.371 . 0 0 "[ . 1 . 2 ]" 1 109 1 13 LYS QB 1 22 THR H . . 8.000 7.054 6.539 7.187 . 0 0 "[ . 1 . 2 ]" 1 110 1 13 LYS QB 1 25 THR MG . . 5.000 2.596 1.830 3.715 . 0 0 "[ . 1 . 2 ]" 1 111 1 13 LYS QD 1 16 GLY H . . 7.000 5.364 4.125 6.090 . 0 0 "[ . 1 . 2 ]" 1 112 1 13 LYS QD 1 22 THR H . . 8.000 6.830 6.245 7.050 . 0 0 "[ . 1 . 2 ]" 1 113 1 13 LYS QD 1 34 CYS QB . . 8.000 6.664 6.385 6.862 . 0 0 "[ . 1 . 2 ]" 1 114 1 13 LYS QD 1 38 LEU H . . 5.000 4.789 4.419 5.128 0.128 9 0 "[ . 1 . 2 ]" 1 115 1 13 LYS QE 1 26 SER H . . 8.000 6.363 5.201 7.164 . 0 0 "[ . 1 . 2 ]" 1 116 1 13 LYS QG 1 14 PRO QD . . 8.000 3.241 2.061 4.041 . 0 0 "[ . 1 . 2 ]" 1 117 1 14 PRO HA 1 15 ALA H . . 3.000 2.672 2.154 3.162 0.162 15 0 "[ . 1 . 2 ]" 1 118 1 14 PRO QB 1 15 ALA H . . 5.000 3.783 2.032 4.073 . 0 0 "[ . 1 . 2 ]" 1 119 1 14 PRO QD 1 25 THR MG . . 8.000 3.402 2.166 4.561 . 0 0 "[ . 1 . 2 ]" 1 120 1 15 ALA H 1 15 ALA HA . . 3.000 2.326 2.205 2.880 . 0 0 "[ . 1 . 2 ]" 1 121 1 15 ALA H 1 31 GLY QA . . 8.000 5.307 4.360 6.441 . 0 0 "[ . 1 . 2 ]" 1 122 1 15 ALA HA 1 16 GLY H . . 3.000 2.279 2.106 2.974 . 0 0 "[ . 1 . 2 ]" 1 123 1 15 ALA HA 1 17 THR H . . 8.000 5.194 4.294 6.289 . 0 0 "[ . 1 . 2 ]" 1 124 1 15 ALA HA 1 32 LYS H . . 8.000 7.602 6.676 8.007 0.007 17 0 "[ . 1 . 2 ]" 1 125 1 15 ALA MB 1 16 GLY H . . 4.000 3.103 1.878 3.609 . 0 0 "[ . 1 . 2 ]" 1 126 1 15 ALA MB 1 16 GLY QA . . 7.000 3.863 3.392 4.213 . 0 0 "[ . 1 . 2 ]" 1 127 1 16 GLY H 1 17 THR H . . 5.000 3.089 1.925 4.311 . 0 0 "[ . 1 . 2 ]" 1 128 1 16 GLY H 1 28 TYR QB . . 8.000 7.147 7.073 7.177 . 0 0 "[ . 1 . 2 ]" 1 129 1 16 GLY H 1 29 CYS H . . 5.000 4.232 3.767 4.686 . 0 0 "[ . 1 . 2 ]" 1 130 1 16 GLY QA 1 25 THR MG . . 8.000 5.343 3.527 5.796 . 0 0 "[ . 1 . 2 ]" 1 131 1 16 GLY QA 1 29 CYS H . . 8.000 4.300 2.940 5.781 . 0 0 "[ . 1 . 2 ]" 1 132 1 17 THR H 1 29 CYS H . . 5.000 3.318 2.176 5.017 0.017 16 0 "[ . 1 . 2 ]" 1 133 1 17 THR H 1 29 CYS QB . . 8.000 5.477 4.481 6.908 . 0 0 "[ . 1 . 2 ]" 1 134 1 17 THR HA 1 18 THR H . . 3.000 2.736 2.170 3.434 0.434 19 0 "[ . 1 . 2 ]" 1 135 1 17 THR HA 1 29 CYS H . . 5.000 4.719 4.266 5.008 0.008 14 0 "[ . 1 . 2 ]" 1 136 1 17 THR HB 1 18 THR H . . 5.000 3.047 1.986 4.416 . 0 0 "[ . 1 . 2 ]" 1 137 1 17 THR HB 1 29 CYS H . . 5.000 4.670 3.899 5.015 0.015 11 0 "[ . 1 . 2 ]" 1 138 1 17 THR MG 1 18 THR H . . 4.000 2.002 1.727 2.746 . 0 0 "[ . 1 . 2 ]" 1 139 1 17 THR MG 1 18 THR HB . . 5.000 3.344 2.515 4.010 . 0 0 "[ . 1 . 2 ]" 1 140 1 17 THR MG 1 20 TRP QB . . 8.000 2.637 1.771 3.918 . 0 0 "[ . 1 . 2 ]" 1 141 1 17 THR MG 1 28 TYR HA . . 7.000 5.104 4.241 5.902 . 0 0 "[ . 1 . 2 ]" 1 142 1 18 THR H 1 18 THR HA . . 3.000 2.883 2.659 2.949 . 0 0 "[ . 1 . 2 ]" 1 143 1 18 THR H 1 18 THR HB . . 3.000 2.386 1.965 2.918 . 0 0 "[ . 1 . 2 ]" 1 144 1 18 THR H 1 20 TRP H . . 5.000 4.744 3.325 5.013 0.013 15 0 "[ . 1 . 2 ]" 1 145 1 18 THR HA 1 19 CYS H . . 3.000 2.423 2.060 3.495 0.495 15 0 "[ . 1 . 2 ]" 1 146 1 18 THR HA 1 20 TRP H . . 5.000 4.502 3.901 5.231 0.231 13 0 "[ . 1 . 2 ]" 1 147 1 18 THR HA 1 28 TYR QD . . 8.000 5.501 4.674 6.012 . 0 0 "[ . 1 . 2 ]" 1 148 1 18 THR HA 1 28 TYR QE . . 8.000 6.824 6.120 7.357 . 0 0 "[ . 1 . 2 ]" 1 149 1 18 THR HA 1 29 CYS H . . 5.000 3.222 2.478 4.480 . 0 0 "[ . 1 . 2 ]" 1 150 1 18 THR HB 1 19 CYS H . . 5.000 4.450 3.952 4.699 . 0 0 "[ . 1 . 2 ]" 1 151 1 18 THR MG 1 19 CYS H . . 4.000 2.960 2.174 3.461 . 0 0 "[ . 1 . 2 ]" 1 152 1 18 THR MG 1 28 TYR HA . . 6.000 4.737 3.917 5.056 . 0 0 "[ . 1 . 2 ]" 1 153 1 18 THR MG 1 28 TYR QD . . 8.000 5.398 4.778 5.795 . 0 0 "[ . 1 . 2 ]" 1 154 1 18 THR MG 1 28 TYR QE . . 8.000 5.857 5.419 6.018 . 0 0 "[ . 1 . 2 ]" 1 155 1 18 THR MG 1 36 CYS QB . . 8.000 3.927 2.458 5.731 . 0 0 "[ . 1 . 2 ]" 1 156 1 19 CYS CB 1 36 CYS SG . . 4.000 3.227 2.849 3.587 . 0 0 "[ . 1 . 2 ]" 1 157 1 19 CYS H 1 19 CYS HA . . 3.000 2.347 2.199 2.841 . 0 0 "[ . 1 . 2 ]" 1 158 1 19 CYS H 1 20 TRP H . . 5.000 3.059 1.843 3.522 . 0 0 "[ . 1 . 2 ]" 1 159 1 19 CYS H 1 27 HIS QB . . 7.000 5.549 4.549 6.431 . 0 0 "[ . 1 . 2 ]" 1 160 1 19 CYS H 1 28 TYR HA . . 5.000 2.329 1.907 3.229 . 0 0 "[ . 1 . 2 ]" 1 161 1 19 CYS H 1 29 CYS H . . 4.000 3.625 2.316 4.122 0.122 10 0 "[ . 1 . 2 ]" 1 162 1 19 CYS H 1 36 CYS QB . . 6.000 3.048 1.913 4.897 . 0 0 "[ . 1 . 2 ]" 1 163 1 19 CYS HA 1 21 LYS H . . 5.000 4.667 4.104 5.009 0.009 18 0 "[ . 1 . 2 ]" 1 164 1 19 CYS HA 1 36 CYS QB . . 4.000 2.865 2.548 3.172 . 0 0 "[ . 1 . 2 ]" 1 165 1 19 CYS HA 1 37 PRO QD . . 5.000 4.378 4.104 4.650 . 0 0 "[ . 1 . 2 ]" 1 166 1 19 CYS QB 1 20 TRP H . . 5.000 3.956 3.840 4.005 . 0 0 "[ . 1 . 2 ]" 1 167 1 19 CYS QB 1 29 CYS H . . 8.000 6.079 4.992 6.822 . 0 0 "[ . 1 . 2 ]" 1 168 1 19 CYS SG 1 36 CYS CB . . 4.000 3.149 2.951 3.262 . 0 0 "[ . 1 . 2 ]" 1 169 1 19 CYS SG 1 36 CYS SG . . 3.000 1.884 1.625 2.169 . 0 0 "[ . 1 . 2 ]" 1 170 1 20 TRP H 1 21 LYS H . . 5.000 2.471 1.922 3.977 . 0 0 "[ . 1 . 2 ]" 1 171 1 20 TRP H 1 27 HIS H . . 5.000 4.864 4.216 5.021 0.021 15 0 "[ . 1 . 2 ]" 1 172 1 20 TRP H 1 27 HIS QB . . 5.000 4.046 3.350 4.930 . 0 0 "[ . 1 . 2 ]" 1 173 1 20 TRP H 1 28 TYR HA . . 5.000 1.841 1.600 2.222 . 0 0 "[ . 1 . 2 ]" 1 174 1 20 TRP H 1 28 TYR QB . . 6.000 3.669 3.364 3.992 . 0 0 "[ . 1 . 2 ]" 1 175 1 20 TRP H 1 36 CYS QB . . 5.000 4.614 4.139 4.854 . 0 0 "[ . 1 . 2 ]" 1 176 1 20 TRP QB 1 21 LYS H . . 5.000 2.327 1.887 4.060 . 0 0 "[ . 1 . 2 ]" 1 177 1 20 TRP QB 1 21 LYS QB . . 8.000 4.397 4.192 5.518 . 0 0 "[ . 1 . 2 ]" 1 178 1 20 TRP QB 1 27 HIS H . . 8.000 4.473 3.894 6.684 . 0 0 "[ . 1 . 2 ]" 1 179 1 20 TRP QB 1 28 TYR HA . . 4.000 3.725 3.443 4.236 0.236 6 0 "[ . 1 . 2 ]" 1 180 1 21 LYS H 1 21 LYS QD . . 5.000 4.421 3.891 4.714 . 0 0 "[ . 1 . 2 ]" 1 181 1 21 LYS H 1 22 THR H . . 5.000 3.831 3.638 4.548 . 0 0 "[ . 1 . 2 ]" 1 182 1 21 LYS H 1 22 THR MG . . 5.000 3.812 3.320 4.045 . 0 0 "[ . 1 . 2 ]" 1 183 1 21 LYS H 1 28 TYR H . . 6.000 3.044 1.833 5.008 . 0 0 "[ . 1 . 2 ]" 1 184 1 21 LYS HA 1 21 LYS QG . . 4.000 2.907 2.099 3.454 . 0 0 "[ . 1 . 2 ]" 1 185 1 21 LYS HA 1 22 THR H . . 4.000 2.241 2.078 3.426 . 0 0 "[ . 1 . 2 ]" 1 186 1 21 LYS HA 1 27 HIS H . . 5.000 1.979 1.666 4.402 . 0 0 "[ . 1 . 2 ]" 1 187 1 21 LYS QB 1 22 THR H . . 4.000 3.505 1.505 3.874 . 0 0 "[ . 1 . 2 ]" 1 188 1 21 LYS QB 1 26 SER H . . 6.000 4.863 3.140 5.733 . 0 0 "[ . 1 . 2 ]" 1 189 1 21 LYS QB 1 39 TYR H . . 7.000 5.137 4.048 6.605 . 0 0 "[ . 1 . 2 ]" 1 190 1 21 LYS QD 1 28 TYR QB . . 8.000 5.295 3.698 6.447 . 0 0 "[ . 1 . 2 ]" 1 191 1 21 LYS QG 1 22 THR H . . 5.000 3.395 2.483 4.405 . 0 0 "[ . 1 . 2 ]" 1 192 1 21 LYS QG 1 26 SER H . . 7.000 5.065 3.773 6.260 . 0 0 "[ . 1 . 2 ]" 1 193 1 22 THR H 1 22 THR MG . . 4.000 2.277 1.867 3.259 . 0 0 "[ . 1 . 2 ]" 1 194 1 22 THR H 1 23 SER H . . 5.000 3.724 2.388 4.625 . 0 0 "[ . 1 . 2 ]" 1 195 1 22 THR H 1 24 LEU H . . 5.000 3.997 3.190 4.503 . 0 0 "[ . 1 . 2 ]" 1 196 1 22 THR H 1 25 THR HB . . 5.000 4.881 4.259 5.463 0.463 18 0 "[ . 1 . 2 ]" 1 197 1 22 THR H 1 26 SER HA . . 5.000 2.137 1.728 3.056 . 0 0 "[ . 1 . 2 ]" 1 198 1 22 THR HA 1 23 SER H . . 4.000 3.063 2.178 3.627 . 0 0 "[ . 1 . 2 ]" 1 199 1 22 THR MG 1 23 SER H . . 5.000 3.502 1.890 4.170 . 0 0 "[ . 1 . 2 ]" 1 200 1 22 THR MG 1 25 THR H . . 5.000 3.981 3.460 4.427 . 0 0 "[ . 1 . 2 ]" 1 201 1 22 THR MG 1 26 SER HA . . 6.000 3.654 1.894 5.038 . 0 0 "[ . 1 . 2 ]" 1 202 1 23 SER H 1 23 SER HA . . 3.000 2.590 1.937 2.916 . 0 0 "[ . 1 . 2 ]" 1 203 1 23 SER H 1 24 LEU H . . 3.000 2.303 1.743 2.935 . 0 0 "[ . 1 . 2 ]" 1 204 1 23 SER H 1 24 LEU HA . . 5.000 4.699 4.148 5.006 0.006 6 0 "[ . 1 . 2 ]" 1 205 1 23 SER QB 1 24 LEU H . . 4.000 3.475 2.650 3.920 . 0 0 "[ . 1 . 2 ]" 1 206 1 23 SER QB 1 24 LEU QB . . 8.000 3.813 3.295 4.642 . 0 0 "[ . 1 . 2 ]" 1 207 1 23 SER QB 1 25 THR H . . 8.000 4.878 2.975 5.757 . 0 0 "[ . 1 . 2 ]" 1 208 1 24 LEU H 1 24 LEU HG . . 5.000 3.648 1.922 5.018 0.018 9 0 "[ . 1 . 2 ]" 1 209 1 24 LEU H 1 25 THR H . . 4.000 2.267 1.710 2.822 . 0 0 "[ . 1 . 2 ]" 1 210 1 24 LEU H 1 27 HIS HA . . 8.000 7.859 7.275 8.009 0.009 10 0 "[ . 1 . 2 ]" 1 211 1 24 LEU QB 1 25 THR H . . 4.000 2.816 1.992 3.631 . 0 0 "[ . 1 . 2 ]" 1 212 1 24 LEU QB 1 25 THR HB . . 7.000 4.117 3.483 5.184 . 0 0 "[ . 1 . 2 ]" 1 213 1 24 LEU QD 1 25 THR H . . 8.000 2.902 2.050 4.401 . 0 0 "[ . 1 . 2 ]" 1 214 1 24 LEU QD 1 25 THR MG . . 8.000 4.157 3.683 4.707 . 0 0 "[ . 1 . 2 ]" 1 215 1 25 THR H 1 25 THR HB . . 4.000 2.367 2.010 3.266 . 0 0 "[ . 1 . 2 ]" 1 216 1 25 THR H 1 26 SER H . . 6.000 3.186 1.941 4.387 . 0 0 "[ . 1 . 2 ]" 1 217 1 25 THR H 1 26 SER HA . . 6.000 4.586 3.681 5.199 . 0 0 "[ . 1 . 2 ]" 1 218 1 25 THR HA 1 25 THR HB . . 3.000 3.003 2.809 3.064 0.064 3 0 "[ . 1 . 2 ]" 1 219 1 25 THR HA 1 26 SER H . . 4.000 3.114 2.149 3.633 . 0 0 "[ . 1 . 2 ]" 1 220 1 25 THR HB 1 26 SER H . . 5.000 3.244 2.223 4.711 . 0 0 "[ . 1 . 2 ]" 1 221 1 25 THR MG 1 26 SER H . . 5.000 2.567 1.806 3.466 . 0 0 "[ . 1 . 2 ]" 1 222 1 25 THR MG 1 26 SER QB . . 8.000 3.540 2.606 4.349 . 0 0 "[ . 1 . 2 ]" 1 223 1 25 THR MG 1 38 LEU H . . 8.000 6.407 4.964 6.687 . 0 0 "[ . 1 . 2 ]" 1 224 1 26 SER H 1 26 SER HA . . 3.000 2.462 2.169 2.865 . 0 0 "[ . 1 . 2 ]" 1 225 1 26 SER H 1 27 HIS H . . 6.000 3.473 2.559 4.358 . 0 0 "[ . 1 . 2 ]" 1 226 1 26 SER HA 1 27 HIS H . . 4.000 2.327 2.215 2.481 . 0 0 "[ . 1 . 2 ]" 1 227 1 26 SER QB 1 28 TYR QD . . 8.000 4.301 3.512 5.260 . 0 0 "[ . 1 . 2 ]" 1 228 1 26 SER QB 1 28 TYR QE . . 8.000 5.636 4.964 6.519 . 0 0 "[ . 1 . 2 ]" 1 229 1 26 SER QB 1 38 LEU HA . . 4.000 2.369 1.758 3.315 . 0 0 "[ . 1 . 2 ]" 1 230 1 27 HIS H 1 38 LEU HA . . 5.000 4.765 3.973 5.023 0.023 14 0 "[ . 1 . 2 ]" 1 231 1 27 HIS QB 1 28 TYR H . . 4.000 2.970 1.805 4.026 0.026 11 0 "[ . 1 . 2 ]" 1 232 1 27 HIS QB 1 38 LEU QB . . 7.000 4.795 3.670 5.587 . 0 0 "[ . 1 . 2 ]" 1 233 1 28 TYR H 1 28 TYR HA . . 3.000 2.567 2.216 2.944 . 0 0 "[ . 1 . 2 ]" 1 234 1 28 TYR H 1 38 LEU QB . . 6.000 3.913 2.319 5.345 . 0 0 "[ . 1 . 2 ]" 1 235 1 28 TYR HA 1 28 TYR QE . . 5.000 4.454 4.110 4.579 . 0 0 "[ . 1 . 2 ]" 1 236 1 28 TYR QB 1 29 CYS H . . 4.000 3.815 3.451 3.970 . 0 0 "[ . 1 . 2 ]" 1 237 1 28 TYR QB 1 39 TYR H . . 7.000 4.167 3.386 5.306 . 0 0 "[ . 1 . 2 ]" 1 238 1 29 CYS H 1 36 CYS QB . . 6.000 4.287 3.598 4.646 . 0 0 "[ . 1 . 2 ]" 1 239 1 29 CYS HA 1 30 THR H . . 3.000 2.826 2.540 3.352 0.352 1 0 "[ . 1 . 2 ]" 1 240 1 29 CYS HA 1 31 GLY H . . 5.000 4.554 4.235 5.102 0.102 10 0 "[ . 1 . 2 ]" 1 241 1 29 CYS HA 1 34 CYS QB . . 4.000 2.376 1.719 3.056 . 0 0 "[ . 1 . 2 ]" 1 242 1 29 CYS QB 1 30 THR H . . 5.000 2.261 1.585 3.219 . 0 0 "[ . 1 . 2 ]" 1 243 1 29 CYS QB 1 35 ASP H . . 5.000 4.030 2.319 4.754 . 0 0 "[ . 1 . 2 ]" 1 244 1 29 CYS QB 1 36 CYS H . . 4.000 3.568 3.022 4.062 0.062 1 0 "[ . 1 . 2 ]" 1 245 1 29 CYS QB 1 38 LEU QB . . 7.000 4.129 2.860 5.665 . 0 0 "[ . 1 . 2 ]" 1 246 1 30 THR H 1 30 THR HA . . 3.000 2.885 2.640 2.947 . 0 0 "[ . 1 . 2 ]" 1 247 1 30 THR H 1 31 GLY H . . 5.000 1.948 1.576 2.590 . 0 0 "[ . 1 . 2 ]" 1 248 1 30 THR H 1 32 LYS H . . 5.000 5.010 4.973 5.024 0.024 6 0 "[ . 1 . 2 ]" 1 249 1 30 THR H 1 34 CYS QB . . 5.000 2.698 1.770 3.706 . 0 0 "[ . 1 . 2 ]" 1 250 1 30 THR HA 1 38 LEU QD . . 6.000 4.531 4.211 4.908 . 0 0 "[ . 1 . 2 ]" 1 251 1 31 GLY H 1 32 LYS H . . 5.000 3.525 3.333 3.932 . 0 0 "[ . 1 . 2 ]" 1 252 1 31 GLY H 1 34 CYS QB . . 4.000 3.207 2.231 3.889 . 0 0 "[ . 1 . 2 ]" 1 253 1 31 GLY QA 1 32 LYS QD . . 6.000 4.243 2.159 5.325 . 0 0 "[ . 1 . 2 ]" 1 254 1 31 GLY QA 1 34 CYS H . . 6.000 5.441 4.618 5.697 . 0 0 "[ . 1 . 2 ]" 1 255 1 32 LYS H 1 32 LYS QD . . 5.000 3.749 2.212 4.604 . 0 0 "[ . 1 . 2 ]" 1 256 1 32 LYS H 1 38 LEU QD . . 8.000 5.820 4.916 5.951 . 0 0 "[ . 1 . 2 ]" 1 257 1 32 LYS HA 1 32 LYS QD . . 4.000 2.835 1.747 3.818 . 0 0 "[ . 1 . 2 ]" 1 258 1 32 LYS QD 1 34 CYS QB . . 8.000 6.164 5.449 6.519 . 0 0 "[ . 1 . 2 ]" 1 259 1 34 CYS H 1 35 ASP H . . 6.000 4.297 4.062 4.621 . 0 0 "[ . 1 . 2 ]" 1 260 1 34 CYS HA 1 35 ASP H . . 3.000 2.877 2.500 3.279 0.279 13 0 "[ . 1 . 2 ]" 1 261 1 34 CYS QB 1 35 ASP H . . 4.000 2.042 1.679 2.606 . 0 0 "[ . 1 . 2 ]" 1 262 1 35 ASP H 1 35 ASP HA . . 3.000 2.703 2.411 2.877 . 0 0 "[ . 1 . 2 ]" 1 263 1 37 PRO HA 1 38 LEU H . . 3.000 2.207 2.150 2.326 . 0 0 "[ . 1 . 2 ]" 1 264 1 37 PRO HA 1 38 LEU HG . . 5.000 3.694 2.902 4.304 . 0 0 "[ . 1 . 2 ]" 1 265 1 37 PRO QB 1 38 LEU H . . 5.000 3.193 2.847 3.541 . 0 0 "[ . 1 . 2 ]" 1 266 1 37 PRO QG 1 38 LEU H . . 6.000 4.761 4.540 4.939 . 0 0 "[ . 1 . 2 ]" 1 267 1 38 LEU H 1 38 LEU HG . . 3.000 2.700 1.445 3.449 0.449 11 0 "[ . 1 . 2 ]" 1 268 1 38 LEU HA 1 39 TYR H . . 3.000 2.594 2.184 2.893 . 0 0 "[ . 1 . 2 ]" 1 269 1 38 LEU QB 1 39 TYR H . . 5.000 3.944 3.528 4.011 . 0 0 "[ . 1 . 2 ]" 1 270 1 38 LEU QD 1 39 TYR H . . 8.000 4.514 3.861 4.672 . 0 0 "[ . 1 . 2 ]" 1 271 1 38 LEU HG 1 39 TYR H . . 5.000 4.862 4.656 5.203 0.203 6 0 "[ . 1 . 2 ]" 1 272 1 39 TYR H 1 40 PRO QD . . 7.000 3.858 2.003 4.315 . 0 0 "[ . 1 . 2 ]" 1 273 1 39 TYR HA 1 40 PRO QD . . 4.000 1.963 1.328 3.474 . 0 0 "[ . 1 . 2 ]" 1 274 1 39 TYR QB 1 40 PRO QD . . 6.000 3.045 1.718 3.804 . 0 0 "[ . 1 . 2 ]" 1 stop_ save_
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