NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
607882 | 2n78 | 26649 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n78 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 425 _Distance_constraint_stats_list.Viol_count 1109 _Distance_constraint_stats_list.Viol_total 2336.835 _Distance_constraint_stats_list.Viol_max 0.786 _Distance_constraint_stats_list.Viol_rms 0.0791 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0244 _Distance_constraint_stats_list.Viol_average_violations_only 0.1405 _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 4 GLU 0.000 0.000 . 0 "[ . 1 .]" 1 5 ASP 0.000 0.000 . 0 "[ . 1 .]" 1 6 SER 0.000 0.000 . 0 "[ . 1 .]" 1 7 PHE 1.135 0.184 10 0 "[ . 1 .]" 1 8 GLU 0.063 0.037 11 0 "[ . 1 .]" 1 9 MET 0.000 0.000 . 0 "[ . 1 .]" 1 10 GLU 0.226 0.066 5 0 "[ . 1 .]" 1 11 GLY 1.213 0.101 3 0 "[ . 1 .]" 1 12 THR 4.509 0.259 6 0 "[ . 1 .]" 1 13 VAL 21.787 0.786 13 15 [**********-*+**] 1 14 VAL 12.382 0.447 3 0 "[ . 1 .]" 1 15 ASP 9.286 0.307 1 0 "[ . 1 .]" 1 16 THR 5.750 0.378 12 0 "[ . 1 .]" 1 17 LEU 2.268 0.540 10 2 "[ .- + .]" 1 18 PRO 0.737 0.078 9 0 "[ . 1 .]" 1 19 ASN 0.737 0.078 9 0 "[ . 1 .]" 1 20 THR 0.624 0.213 5 0 "[ . 1 .]" 1 21 MET 1.339 0.213 5 0 "[ . 1 .]" 1 22 PHE 10.903 0.514 5 1 "[ + 1 .]" 1 23 ARG 4.378 0.251 14 0 "[ . 1 .]" 1 24 VAL 8.140 0.563 13 1 "[ . 1 + .]" 1 25 GLU 7.089 0.326 13 0 "[ . 1 .]" 1 26 LEU 6.736 0.402 4 0 "[ . 1 .]" 1 27 GLU 2.288 0.172 3 0 "[ . 1 .]" 1 28 ASN 2.350 0.172 3 0 "[ . 1 .]" 1 29 GLY 0.064 0.014 7 0 "[ . 1 .]" 1 30 HIS 4.999 0.402 4 0 "[ . 1 .]" 1 31 VAL 5.259 0.326 13 0 "[ . 1 .]" 1 32 VAL 17.655 0.541 7 1 "[ . + 1 .]" 1 33 THR 7.393 0.541 7 1 "[ . + 1 .]" 1 34 ALA 10.839 0.514 5 1 "[ + 1 .]" 1 35 HIS 3.418 0.151 1 0 "[ . 1 .]" 1 36 ILE 3.858 0.350 13 0 "[ . 1 .]" 1 37 SER 0.955 0.152 9 0 "[ . 1 .]" 1 38 GLY 0.015 0.015 9 0 "[ . 1 .]" 1 39 LYS 0.172 0.085 3 0 "[ . 1 .]" 1 40 MET 0.406 0.061 10 0 "[ . 1 .]" 1 41 ARG 1.310 0.108 14 0 "[ . 1 .]" 1 42 LYS 2.584 0.289 9 0 "[ . 1 .]" 1 43 ASN 1.120 0.268 4 0 "[ . 1 .]" 1 44 TYR 2.975 0.415 9 0 "[ . 1 .]" 1 45 ILE 3.030 0.415 9 0 "[ . 1 .]" 1 46 ARG 0.000 0.000 . 0 "[ . 1 .]" 1 47 ILE 1.610 0.684 15 1 "[ . 1 +]" 1 48 LEU 0.580 0.141 2 0 "[ . 1 .]" 1 49 THR 9.595 0.647 7 13 "[****.*+***-* **]" 1 50 GLY 1.532 0.170 6 0 "[ . 1 .]" 1 51 ASP 0.316 0.067 10 0 "[ . 1 .]" 1 52 LYS 10.810 0.786 13 15 [*****-******+**] 1 53 VAL 4.361 0.259 6 0 "[ . 1 .]" 1 54 ARG 4.878 0.378 5 0 "[ . 1 .]" 1 55 VAL 4.457 0.156 8 0 "[ . 1 .]" 1 56 GLU 1.130 0.184 10 0 "[ . 1 .]" 1 57 LEU 3.994 0.319 13 0 "[ . 1 .]" 1 58 THR 1.000 0.125 1 0 "[ . 1 .]" 1 60 TYR 1.208 0.125 1 0 "[ . 1 .]" 1 61 ASP 0.366 0.100 10 0 "[ . 1 .]" 1 62 LEU 1.959 0.199 12 0 "[ . 1 .]" 1 63 SER 1.443 0.213 8 0 "[ . 1 .]" 1 64 LYS 3.426 0.241 12 0 "[ . 1 .]" 1 65 GLY 2.675 0.223 2 0 "[ . 1 .]" 1 66 ARG 6.740 0.319 13 0 "[ . 1 .]" 1 67 ILE 6.973 0.350 13 0 "[ . 1 .]" 1 68 THR 9.331 0.527 8 6 "[ * *. +*1- *.]" 1 69 TYR 11.809 0.527 8 6 "[ * *. +*1- *.]" 1 70 ARG 1.800 0.164 1 0 "[ . 1 .]" 1 71 ALA 2.488 0.166 2 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 1 4 GLU HA 1 5 ASP H 0.000 . 5.000 2.803 2.133 3.536 . 0 0 "[ . 1 .]" 1 2 1 5 ASP QB 1 6 SER H 0.000 . 6.000 2.779 1.673 3.905 . 0 0 "[ . 1 .]" 1 3 1 7 PHE H 1 8 GLU H 0.000 . 5.000 4.375 4.201 4.469 . 0 0 "[ . 1 .]" 1 4 1 7 PHE H 1 56 GLU HA 0.000 . 4.000 4.074 3.979 4.184 0.184 10 0 "[ . 1 .]" 1 5 1 7 PHE H 1 57 LEU H 0.000 . 3.500 2.766 2.326 3.217 . 0 0 "[ . 1 .]" 1 6 1 7 PHE H 1 57 LEU QB 0.000 . 6.000 3.058 1.878 3.772 . 0 0 "[ . 1 .]" 1 7 1 7 PHE HA 1 8 GLU H 0.000 . 5.000 2.321 2.140 2.661 . 0 0 "[ . 1 .]" 1 8 1 7 PHE QB 1 8 GLU H 0.000 . 6.000 2.907 1.920 3.667 . 0 0 "[ . 1 .]" 1 9 1 8 GLU H 1 8 GLU QG 0.000 . 5.000 2.496 1.670 4.075 . 0 0 "[ . 1 .]" 1 10 1 8 GLU H 1 8 GLU HA 0.000 . 3.000 2.974 2.951 3.003 0.003 8 0 "[ . 1 .]" 1 11 1 8 GLU H 1 9 MET QB 0.000 . 6.000 4.631 4.249 4.992 . 0 0 "[ . 1 .]" 1 12 1 9 MET H 1 54 ARG HA 0.000 . 5.000 4.356 4.050 4.926 . 0 0 "[ . 1 .]" 1 13 1 9 MET H 1 55 VAL H 0.000 . 3.500 3.197 2.882 3.477 . 0 0 "[ . 1 .]" 1 14 1 9 MET H 1 56 GLU HA 0.000 . 4.000 3.623 3.339 3.888 . 0 0 "[ . 1 .]" 1 15 1 9 MET H 1 57 LEU QD 0.000 . 7.000 4.323 3.487 4.794 . 0 0 "[ . 1 .]" 1 16 1 9 MET H 1 9 MET HA 0.000 . 3.000 2.922 2.917 2.927 . 0 0 "[ . 1 .]" 1 17 1 8 GLU HA 1 9 MET H 0.000 . 4.000 2.191 2.134 2.285 . 0 0 "[ . 1 .]" 1 18 1 10 GLU H 1 10 GLU HA 0.000 . 3.000 2.917 2.873 2.966 . 0 0 "[ . 1 .]" 1 19 1 9 MET HA 1 10 GLU H 0.000 . 3.000 2.168 2.141 2.249 . 0 0 "[ . 1 .]" 1 20 1 9 MET QG 1 10 GLU H 0.000 . 4.000 2.847 2.276 3.604 . 0 0 "[ . 1 .]" 1 21 1 10 GLU H 1 10 GLU QG 0.000 . 4.000 2.203 1.706 3.602 . 0 0 "[ . 1 .]" 1 22 1 10 GLU HA 1 11 GLY H 0.000 . 2.500 2.248 2.205 2.305 . 0 0 "[ . 1 .]" 1 23 1 11 GLY H 1 53 VAL H 0.000 . 3.000 3.048 3.016 3.089 0.089 12 0 "[ . 1 .]" 1 24 1 11 GLY H 1 53 VAL MG2 0.000 . 6.000 3.210 2.957 3.379 . 0 0 "[ . 1 .]" 1 25 1 10 GLU QB 1 11 GLY H 0.000 . 4.000 2.873 2.645 3.288 . 0 0 "[ . 1 .]" 1 26 1 11 GLY H 1 54 ARG HA 0.000 . 3.500 3.524 3.454 3.601 0.101 3 0 "[ . 1 .]" 1 27 1 11 GLY QA 1 12 THR H 0.000 . 4.000 2.287 2.252 2.316 . 0 0 "[ . 1 .]" 1 28 1 12 THR H 1 25 GLU H 0.000 . 3.000 3.100 2.918 3.189 0.189 7 0 "[ . 1 .]" 1 29 1 11 GLY H 1 12 THR H 0.000 . 4.600 4.395 4.354 4.423 . 0 0 "[ . 1 .]" 1 30 1 12 THR H 1 12 THR HA 0.000 . 3.000 3.000 2.987 3.013 0.013 14 0 "[ . 1 .]" 1 31 1 12 THR H 1 12 THR HB 0.000 . 4.000 2.689 2.441 2.995 . 0 0 "[ . 1 .]" 1 32 1 12 THR H 1 13 VAL H 0.000 . 5.000 4.545 4.468 4.600 . 0 0 "[ . 1 .]" 1 33 1 13 VAL H 1 51 ASP H 0.000 . 5.000 1.940 1.823 2.113 . 0 0 "[ . 1 .]" 1 34 1 12 THR MG 1 13 VAL H 0.000 . 4.500 2.215 1.953 2.460 . 0 0 "[ . 1 .]" 1 35 1 12 THR HA 1 13 VAL H 0.000 . 3.000 2.273 2.240 2.311 . 0 0 "[ . 1 .]" 1 36 1 13 VAL H 1 13 VAL MG2 0.000 . 4.500 2.400 2.299 2.525 . 0 0 "[ . 1 .]" 1 37 1 13 VAL H 1 13 VAL HB 0.000 . 3.000 2.590 2.527 2.667 . 0 0 "[ . 1 .]" 1 38 1 13 VAL H 1 52 LYS HA 0.000 . 3.000 3.715 3.633 3.786 0.786 13 15 [*****-******+**] 1 39 1 13 VAL H 1 53 VAL QG 0.000 . 7.500 3.576 3.406 3.707 . 0 0 "[ . 1 .]" 1 40 1 14 VAL H 1 15 ASP H 0.000 . 3.000 3.251 3.212 3.307 0.307 1 0 "[ . 1 .]" 1 41 1 14 VAL H 1 25 GLU H 0.000 . 4.000 3.638 3.411 3.824 . 0 0 "[ . 1 .]" 1 42 1 13 VAL HA 1 14 VAL H 0.000 . 2.800 2.258 2.201 2.315 . 0 0 "[ . 1 .]" 1 43 1 14 VAL H 1 14 VAL HB 0.000 . 3.000 3.282 3.134 3.447 0.447 3 0 "[ . 1 .]" 1 44 1 14 VAL H 1 14 VAL MG2 0.000 . 4.500 2.265 2.146 2.426 . 0 0 "[ . 1 .]" 1 45 1 14 VAL H 1 24 VAL HA 0.000 . 3.000 3.100 2.989 3.337 0.337 12 0 "[ . 1 .]" 1 46 1 15 ASP H 1 16 THR H 0.000 . 4.000 4.091 3.966 4.164 0.164 1 0 "[ . 1 .]" 1 47 1 15 ASP H 1 23 ARG H 0.000 . 3.600 3.701 3.611 3.819 0.219 11 0 "[ . 1 .]" 1 48 1 15 ASP H 1 23 ARG QB 0.000 . 5.000 4.415 4.281 4.525 . 0 0 "[ . 1 .]" 1 49 1 14 VAL HB 1 15 ASP H 0.000 . 4.000 4.174 4.111 4.221 0.221 11 0 "[ . 1 .]" 1 50 1 14 VAL MG1 1 15 ASP H 0.000 . 5.500 3.729 3.628 3.839 . 0 0 "[ . 1 .]" 1 51 1 15 ASP HA 1 16 THR H 0.000 . 2.800 2.252 2.222 2.310 . 0 0 "[ . 1 .]" 1 52 1 16 THR H 1 16 THR MG 0.000 . 4.500 2.222 1.702 3.002 . 0 0 "[ . 1 .]" 1 53 1 15 ASP QB 1 16 THR H 0.000 . 5.000 3.364 2.919 3.759 . 0 0 "[ . 1 .]" 1 54 1 16 THR HA 1 17 LEU H 0.000 . 2.800 2.132 2.059 2.196 . 0 0 "[ . 1 .]" 1 55 1 16 THR MG 1 17 LEU H 0.000 . 6.000 4.072 3.711 4.334 . 0 0 "[ . 1 .]" 1 56 1 17 LEU H 1 22 PHE HA 0.000 . 3.000 2.401 1.876 2.928 . 0 0 "[ . 1 .]" 1 57 1 18 PRO HA 1 19 ASN H 0.000 . 2.800 2.291 2.090 2.349 . 0 0 "[ . 1 .]" 1 58 1 19 ASN H 1 19 ASN HA 0.000 . 2.800 2.376 2.332 2.638 . 0 0 "[ . 1 .]" 1 59 1 20 THR H 1 20 THR HA 0.000 . 2.800 2.334 2.311 2.351 . 0 0 "[ . 1 .]" 1 60 1 20 THR H 1 20 THR HB 0.000 . 4.000 3.827 3.195 3.937 . 0 0 "[ . 1 .]" 1 61 1 20 THR H 1 21 MET H 0.000 . 2.800 2.810 2.550 3.013 0.213 5 0 "[ . 1 .]" 1 62 1 20 THR HA 1 21 MET H 0.000 . 3.000 2.583 2.523 2.716 . 0 0 "[ . 1 .]" 1 63 1 21 MET H 1 21 MET HA 0.000 . 3.000 2.992 2.962 3.022 0.022 5 0 "[ . 1 .]" 1 64 1 17 LEU H 1 21 MET H 0.000 . 4.000 3.925 3.768 4.079 0.079 1 0 "[ . 1 .]" 1 65 1 21 MET HA 1 22 PHE H 0.000 . 2.800 2.361 2.272 2.432 . 0 0 "[ . 1 .]" 1 66 1 22 PHE H 1 22 PHE QD 0.000 . 5.500 2.667 2.357 3.236 . 0 0 "[ . 1 .]" 1 67 1 22 PHE H 1 22 PHE HA 0.000 . 2.800 2.953 2.933 2.974 0.174 13 0 "[ . 1 .]" 1 68 1 22 PHE H 1 34 ALA H 0.000 . 3.000 3.255 3.107 3.514 0.514 5 1 "[ + 1 .]" 1 69 1 22 PHE H 1 34 ALA MB 0.000 . 6.000 4.328 4.025 4.555 . 0 0 "[ . 1 .]" 1 70 1 22 PHE H 1 35 HIS HA 0.000 . 3.500 3.511 2.904 3.651 0.151 1 0 "[ . 1 .]" 1 71 1 23 ARG H 1 24 VAL H 0.000 . 4.500 4.506 4.471 4.552 0.052 8 0 "[ . 1 .]" 1 72 1 14 VAL H 1 23 ARG H 0.000 . 4.500 4.479 4.331 4.617 0.117 11 0 "[ . 1 .]" 1 73 1 22 PHE QD 1 23 ARG H 0.000 . 6.000 4.327 3.689 4.479 . 0 0 "[ . 1 .]" 1 74 1 22 PHE HA 1 23 ARG H 0.000 . 2.800 2.417 2.315 2.513 . 0 0 "[ . 1 .]" 1 75 1 23 ARG H 1 23 ARG HA 0.000 . 3.000 3.000 2.977 3.026 0.026 10 0 "[ . 1 .]" 1 76 1 22 PHE QB 1 23 ARG H 0.000 . 4.000 2.644 2.407 2.812 . 0 0 "[ . 1 .]" 1 77 1 15 ASP QB 1 23 ARG H 0.000 . 5.000 2.262 1.556 3.113 . 0 0 "[ . 1 .]" 1 78 1 17 LEU MD1 1 23 ARG H 0.000 . 6.000 4.053 2.312 5.990 . 0 0 "[ . 1 .]" 1 79 1 23 ARG HA 1 24 VAL H 0.000 . 2.800 2.148 2.067 2.200 . 0 0 "[ . 1 .]" 1 80 1 24 VAL H 1 24 VAL HA 0.000 . 3.000 2.970 2.947 2.994 . 0 0 "[ . 1 .]" 1 81 1 24 VAL H 1 24 VAL HB 0.000 . 2.800 2.784 2.252 3.363 0.563 13 1 "[ . 1 + .]" 1 82 1 24 VAL H 1 32 VAL H 0.000 . 3.000 3.218 3.151 3.290 0.290 8 0 "[ . 1 .]" 1 83 1 24 VAL H 1 34 ALA H 0.000 . 4.000 3.698 2.988 4.099 0.099 2 0 "[ . 1 .]" 1 84 1 24 VAL H 1 24 VAL MG1 0.000 . 4.500 2.678 1.839 3.654 . 0 0 "[ . 1 .]" 1 85 1 24 VAL H 1 33 THR HA 0.000 . 4.000 3.060 2.629 3.415 . 0 0 "[ . 1 .]" 1 86 1 14 VAL MG2 1 25 GLU H 0.000 . 4.500 3.506 3.439 3.643 . 0 0 "[ . 1 .]" 1 87 1 24 VAL MG2 1 25 GLU H 0.000 . 4.500 3.070 2.204 4.231 . 0 0 "[ . 1 .]" 1 88 1 25 GLU HA 1 26 LEU H 0.000 . 2.800 1.950 1.926 1.966 . 0 0 "[ . 1 .]" 1 89 1 25 GLU QG 1 26 LEU H 0.000 . 4.600 3.849 3.510 4.167 . 0 0 "[ . 1 .]" 1 90 1 26 LEU H 1 26 LEU MD1 0.000 . 5.500 3.647 2.364 4.058 . 0 0 "[ . 1 .]" 1 91 1 26 LEU H 1 26 LEU MD2 0.000 . 5.500 3.982 3.679 4.246 . 0 0 "[ . 1 .]" 1 92 1 26 LEU H 1 26 LEU HG 0.000 . 2.800 2.910 2.770 2.960 0.160 4 0 "[ . 1 .]" 1 93 1 27 GLU H 1 27 GLU QG 0.000 . 4.000 2.881 2.004 4.001 0.001 14 0 "[ . 1 .]" 1 94 1 27 GLU H 1 27 GLU HA 0.000 . 3.000 2.704 2.682 2.716 . 0 0 "[ . 1 .]" 1 95 1 27 GLU H 1 28 ASN H 0.000 . 2.800 2.952 2.915 2.972 0.172 3 0 "[ . 1 .]" 1 96 1 28 ASN H 1 29 GLY H 0.000 . 2.800 2.799 2.779 2.814 0.014 7 0 "[ . 1 .]" 1 97 1 26 LEU QB 1 28 ASN H 0.000 . 4.000 3.526 3.488 3.579 . 0 0 "[ . 1 .]" 1 98 1 27 GLU QB 1 28 ASN H 0.000 . 4.500 3.557 3.077 3.763 . 0 0 "[ . 1 .]" 1 99 1 27 GLU HA 1 28 ASN H 0.000 . 4.000 3.313 3.287 3.356 . 0 0 "[ . 1 .]" 1 100 1 26 LEU QB 1 30 HIS H 0.000 . 4.000 3.025 2.756 3.161 . 0 0 "[ . 1 .]" 1 101 1 26 LEU H 1 30 HIS H 0.000 . 4.000 4.333 4.244 4.402 0.402 4 0 "[ . 1 .]" 1 102 1 29 GLY H 1 30 HIS H 0.000 . 2.800 2.347 2.245 2.454 . 0 0 "[ . 1 .]" 1 103 1 30 HIS QB 1 31 VAL H 0.000 . 5.000 2.947 2.613 3.458 . 0 0 "[ . 1 .]" 1 104 1 31 VAL H 1 31 VAL HB 0.000 . 2.800 2.778 2.524 2.938 0.138 7 0 "[ . 1 .]" 1 105 1 31 VAL H 1 31 VAL MG2 0.000 . 4.500 3.796 3.153 3.952 . 0 0 "[ . 1 .]" 1 106 1 25 GLU HA 1 32 VAL H 0.000 . 3.500 3.313 3.112 3.469 . 0 0 "[ . 1 .]" 1 107 1 31 VAL HA 1 32 VAL H 0.000 . 2.800 2.389 2.354 2.434 . 0 0 "[ . 1 .]" 1 108 1 32 VAL H 1 33 THR HA 0.000 . 5.000 4.823 4.739 4.890 . 0 0 "[ . 1 .]" 1 109 1 32 VAL H 1 32 VAL HB 0.000 . 4.000 3.006 2.825 3.166 . 0 0 "[ . 1 .]" 1 110 1 31 VAL MG1 1 32 VAL H 0.000 . 4.500 3.142 2.278 3.713 . 0 0 "[ . 1 .]" 1 111 1 32 VAL H 1 32 VAL MG2 0.000 . 4.500 2.631 2.375 3.056 . 0 0 "[ . 1 .]" 1 112 1 32 VAL H 1 32 VAL MG1 0.000 . 4.500 3.980 3.948 4.008 . 0 0 "[ . 1 .]" 1 113 1 33 THR H 1 33 THR HB 0.000 . 2.800 2.496 2.357 2.826 0.026 12 0 "[ . 1 .]" 1 114 1 33 THR H 1 64 LYS HA 0.000 . 2.800 2.762 2.664 2.886 0.086 4 0 "[ . 1 .]" 1 115 1 32 VAL HB 1 33 THR H 0.000 . 2.800 3.055 2.905 3.341 0.541 7 1 "[ . + 1 .]" 1 116 1 32 VAL H 1 33 THR H 0.000 . 4.500 4.401 4.362 4.435 . 0 0 "[ . 1 .]" 1 117 1 32 VAL MG1 1 33 THR H 0.000 . 6.000 1.613 1.518 1.752 . 0 0 "[ . 1 .]" 1 118 1 32 VAL MG2 1 33 THR H 0.000 . 6.500 3.757 3.500 3.935 . 0 0 "[ . 1 .]" 1 119 1 33 THR HA 1 34 ALA H 0.000 . 3.000 2.202 2.142 2.253 . 0 0 "[ . 1 .]" 1 120 1 23 ARG HA 1 34 ALA H 0.000 . 3.500 2.925 2.558 3.320 . 0 0 "[ . 1 .]" 1 121 1 24 VAL MG1 1 34 ALA H 0.000 . 5.500 4.499 3.957 4.948 . 0 0 "[ . 1 .]" 1 122 1 33 THR MG 1 34 ALA H 0.000 . 5.500 2.722 2.281 3.440 . 0 0 "[ . 1 .]" 1 123 1 35 HIS H 1 67 ILE H 0.000 . 2.800 2.890 2.828 2.939 0.139 4 0 "[ . 1 .]" 1 124 1 35 HIS H 1 66 ARG H 0.000 . 5.000 5.002 4.814 5.086 0.086 14 0 "[ . 1 .]" 1 125 1 35 HIS H 1 35 HIS HA 0.000 . 3.000 2.977 2.914 3.003 0.003 4 0 "[ . 1 .]" 1 126 1 34 ALA HA 1 35 HIS H 0.000 . 2.800 2.484 2.414 2.559 . 0 0 "[ . 1 .]" 1 127 1 34 ALA MB 1 35 HIS H 0.000 . 4.500 2.172 2.020 2.381 . 0 0 "[ . 1 .]" 1 128 1 35 HIS H 1 66 ARG HA 0.000 . 2.500 2.109 1.940 2.194 . 0 0 "[ . 1 .]" 1 129 1 35 HIS H 1 66 ARG QB 0.000 . 5.000 3.580 3.419 3.735 . 0 0 "[ . 1 .]" 1 130 1 35 HIS H 1 67 ILE QG 0.000 . 5.000 3.656 2.973 4.030 . 0 0 "[ . 1 .]" 1 131 1 35 HIS HA 1 36 ILE H 0.000 . 2.800 2.266 2.161 2.417 . 0 0 "[ . 1 .]" 1 132 1 36 ILE H 1 36 ILE HB 0.000 . 2.800 2.662 2.114 2.814 0.014 9 0 "[ . 1 .]" 1 133 1 36 ILE H 1 36 ILE MG 0.000 . 4.500 1.967 1.627 3.040 . 0 0 "[ . 1 .]" 1 134 1 20 THR MG 1 36 ILE H 0.000 . 5.500 4.324 3.976 4.488 . 0 0 "[ . 1 .]" 1 135 1 37 SER H 1 37 SER HA 0.000 . 2.800 2.858 2.766 2.952 0.152 9 0 "[ . 1 .]" 1 136 1 37 SER H 1 37 SER QB 0.000 . 3.800 2.349 2.097 2.590 . 0 0 "[ . 1 .]" 1 137 1 36 ILE HA 1 37 SER H 0.000 . 2.800 2.231 2.131 2.344 . 0 0 "[ . 1 .]" 1 138 1 36 ILE HB 1 37 SER H 0.000 . 4.500 4.141 3.879 4.408 . 0 0 "[ . 1 .]" 1 139 1 36 ILE QG 1 37 SER H 0.000 . 4.000 2.419 1.933 3.010 . 0 0 "[ . 1 .]" 1 140 1 36 ILE MG 1 37 SER H 0.000 . 6.000 3.634 2.977 4.187 . 0 0 "[ . 1 .]" 1 141 1 38 GLY H 1 39 LYS H 0.000 . 3.000 2.573 2.405 2.912 . 0 0 "[ . 1 .]" 1 142 1 37 SER HA 1 38 GLY H 0.000 . 2.800 2.504 2.188 2.815 0.015 9 0 "[ . 1 .]" 1 143 1 37 SER QB 1 38 GLY H 0.000 . 3.800 2.559 1.954 3.339 . 0 0 "[ . 1 .]" 1 144 1 38 GLY QA 1 39 LYS H 0.000 . 3.800 2.856 2.669 2.931 . 0 0 "[ . 1 .]" 1 145 1 39 LYS H 1 39 LYS HA 0.000 . 2.800 2.795 2.766 2.885 0.085 3 0 "[ . 1 .]" 1 146 1 39 LYS H 1 39 LYS QB 0.000 . 3.800 2.392 2.137 2.597 . 0 0 "[ . 1 .]" 1 147 1 37 SER QB 1 39 LYS H 0.000 . 4.500 2.553 2.188 3.796 . 0 0 "[ . 1 .]" 1 148 1 39 LYS H 1 40 MET H 0.000 . 3.000 2.864 2.722 3.007 0.007 10 0 "[ . 1 .]" 1 149 1 40 MET H 1 40 MET HA 0.000 . 3.000 2.859 2.796 2.931 . 0 0 "[ . 1 .]" 1 150 1 39 LYS HA 1 40 MET H 0.000 . 4.000 3.522 3.410 3.570 . 0 0 "[ . 1 .]" 1 151 1 39 LYS QB 1 40 MET H 0.000 . 4.000 2.498 2.054 3.002 . 0 0 "[ . 1 .]" 1 152 1 40 MET H 1 40 MET QG 0.000 . 4.000 2.527 1.674 3.733 . 0 0 "[ . 1 .]" 1 153 1 38 GLY QA 1 40 MET H 0.000 . 5.000 3.752 3.105 4.506 . 0 0 "[ . 1 .]" 1 154 1 41 ARG H 1 41 ARG HA 0.000 . 2.800 2.836 2.778 2.908 0.108 14 0 "[ . 1 .]" 1 155 1 41 ARG H 1 41 ARG QB 0.000 . 3.500 2.164 2.044 2.535 . 0 0 "[ . 1 .]" 1 156 1 41 ARG H 1 41 ARG QG 0.000 . 4.000 3.193 1.956 3.829 . 0 0 "[ . 1 .]" 1 157 1 40 MET HA 1 41 ARG H 0.000 . 3.500 3.521 3.421 3.561 0.061 10 0 "[ . 1 .]" 1 158 1 42 LYS H 1 42 LYS HA 0.000 . 2.800 2.886 2.796 2.935 0.135 9 0 "[ . 1 .]" 1 159 1 42 LYS H 1 42 LYS QB 0.000 . 3.500 2.247 2.087 2.534 . 0 0 "[ . 1 .]" 1 160 1 42 LYS H 1 42 LYS QG 0.000 . 4.000 2.997 1.909 3.898 . 0 0 "[ . 1 .]" 1 161 1 41 ARG HA 1 42 LYS H 0.000 . 3.500 3.511 3.427 3.558 0.058 11 0 "[ . 1 .]" 1 162 1 42 LYS H 1 43 ASN H 0.000 . 3.500 2.488 2.255 2.811 . 0 0 "[ . 1 .]" 1 163 1 42 LYS HA 1 43 ASN H 0.000 . 3.500 3.478 3.273 3.553 0.053 4 0 "[ . 1 .]" 1 164 1 42 LYS QB 1 43 ASN H 0.000 . 4.000 2.744 2.313 3.294 . 0 0 "[ . 1 .]" 1 165 1 42 LYS H 1 44 TYR H 0.000 . 4.000 3.957 3.483 4.289 0.289 9 0 "[ . 1 .]" 1 166 1 43 ASN H 1 44 TYR H 0.000 . 3.000 2.579 2.004 2.909 . 0 0 "[ . 1 .]" 1 167 1 44 TYR H 1 44 TYR HA 0.000 . 2.800 2.520 2.311 2.911 0.111 1 0 "[ . 1 .]" 1 168 1 43 ASN QB 1 44 TYR H 0.000 . 4.500 3.411 2.528 3.815 . 0 0 "[ . 1 .]" 1 169 1 45 ILE H 1 45 ILE HA 0.000 . 2.800 2.828 2.370 2.960 0.160 15 0 "[ . 1 .]" 1 170 1 44 TYR HA 1 45 ILE H 0.000 . 2.800 2.609 2.147 3.215 0.415 9 0 "[ . 1 .]" 1 171 1 45 ILE H 1 45 ILE HB 0.000 . 2.800 2.566 2.039 3.052 0.252 10 0 "[ . 1 .]" 1 172 1 45 ILE H 1 45 ILE QG 0.000 . 3.800 2.678 1.725 3.633 . 0 0 "[ . 1 .]" 1 173 1 45 ILE HA 1 46 ARG H 0.000 . 2.800 2.303 2.130 2.720 . 0 0 "[ . 1 .]" 1 174 1 46 ARG H 1 46 ARG QB 0.000 . 3.500 2.615 2.071 3.212 . 0 0 "[ . 1 .]" 1 175 1 45 ILE MG 1 46 ARG H 0.000 . 5.000 2.849 1.689 4.069 . 0 0 "[ . 1 .]" 1 176 1 46 ARG HA 1 47 ILE H 0.000 . 2.500 2.255 2.130 2.458 . 0 0 "[ . 1 .]" 1 177 1 47 ILE H 1 47 ILE HA 0.000 . 3.000 2.946 2.863 2.989 . 0 0 "[ . 1 .]" 1 178 1 47 ILE H 1 47 ILE HB 0.000 . 2.800 2.759 2.365 3.484 0.684 15 1 "[ . 1 +]" 1 179 1 47 ILE HA 1 48 LEU H 0.000 . 2.500 2.225 2.161 2.263 . 0 0 "[ . 1 .]" 1 180 1 48 LEU H 1 48 LEU QB 0.000 . 3.500 2.485 2.211 3.203 . 0 0 "[ . 1 .]" 1 181 1 47 ILE MG 1 48 LEU H 0.000 . 5.000 3.017 2.043 4.083 . 0 0 "[ . 1 .]" 1 182 1 48 LEU H 1 48 LEU MD1 0.000 . 5.000 3.536 2.097 4.160 . 0 0 "[ . 1 .]" 1 183 1 49 THR H 1 49 THR HB 0.000 . 2.500 2.499 2.329 2.584 0.084 14 0 "[ . 1 .]" 1 184 1 48 LEU QB 1 49 THR H 0.000 . 4.500 2.922 2.082 3.876 . 0 0 "[ . 1 .]" 1 185 1 50 GLY H 1 51 ASP H 0.000 . 2.800 2.818 2.785 2.867 0.067 10 0 "[ . 1 .]" 1 186 1 13 VAL HB 1 50 GLY H 0.000 . 2.800 2.857 2.595 2.970 0.170 6 0 "[ . 1 .]" 1 187 1 49 THR MG 1 50 GLY H 0.000 . 4.500 2.865 2.026 3.626 . 0 0 "[ . 1 .]" 1 188 1 13 VAL HB 1 51 ASP H 0.000 . 3.000 1.784 1.676 1.880 . 0 0 "[ . 1 .]" 1 189 1 13 VAL MG2 1 51 ASP H 0.000 . 6.500 2.877 2.652 3.085 . 0 0 "[ . 1 .]" 1 190 1 52 LYS H 1 52 LYS QB 0.000 . 3.500 2.204 2.114 2.327 . 0 0 "[ . 1 .]" 1 191 1 51 ASP HA 1 52 LYS H 0.000 . 2.500 2.241 2.206 2.273 . 0 0 "[ . 1 .]" 1 192 1 51 ASP QB 1 52 LYS H 0.000 . 4.000 3.513 3.333 3.794 . 0 0 "[ . 1 .]" 1 193 1 52 LYS HA 1 53 VAL H 0.000 . 2.500 2.183 2.148 2.218 . 0 0 "[ . 1 .]" 1 194 1 12 THR HA 1 53 VAL H 0.000 . 2.800 2.987 2.913 3.059 0.259 6 0 "[ . 1 .]" 1 195 1 53 VAL H 1 53 VAL MG1 0.000 . 4.500 2.773 2.668 2.894 . 0 0 "[ . 1 .]" 1 196 1 53 VAL H 1 53 VAL MG2 0.000 . 4.000 1.893 1.688 2.347 . 0 0 "[ . 1 .]" 1 197 1 53 VAL H 1 53 VAL HB 0.000 . 4.000 3.822 3.730 3.945 . 0 0 "[ . 1 .]" 1 198 1 52 LYS QG 1 53 VAL H 0.000 . 4.500 3.759 3.117 4.098 . 0 0 "[ . 1 .]" 1 199 1 53 VAL H 1 53 VAL HA 0.000 . 3.000 3.001 2.983 3.008 0.008 8 0 "[ . 1 .]" 1 200 1 53 VAL HB 1 54 ARG H 0.000 . 2.800 2.209 1.959 2.477 . 0 0 "[ . 1 .]" 1 201 1 54 ARG H 1 54 ARG QB 0.000 . 3.000 2.333 2.211 2.392 . 0 0 "[ . 1 .]" 1 202 1 53 VAL HA 1 54 ARG H 0.000 . 2.800 2.426 2.313 2.551 . 0 0 "[ . 1 .]" 1 203 1 53 VAL MG1 1 54 ARG H 0.000 . 5.500 3.631 3.485 3.798 . 0 0 "[ . 1 .]" 1 204 1 53 VAL H 1 54 ARG H 0.000 . 5.000 4.534 4.498 4.568 . 0 0 "[ . 1 .]" 1 205 1 54 ARG H 1 69 TYR H 0.000 . 3.500 3.793 3.752 3.878 0.378 5 0 "[ . 1 .]" 1 206 1 54 ARG H 1 70 ARG HA 0.000 . 4.500 3.681 3.356 3.985 . 0 0 "[ . 1 .]" 1 207 1 10 GLU HA 1 55 VAL H 0.000 . 2.800 2.732 2.245 2.866 0.066 5 0 "[ . 1 .]" 1 208 1 55 VAL H 1 55 VAL HA 0.000 . 2.800 2.948 2.937 2.956 0.156 8 0 "[ . 1 .]" 1 209 1 55 VAL H 1 55 VAL HB 0.000 . 2.800 2.740 2.524 2.862 0.062 7 0 "[ . 1 .]" 1 210 1 54 ARG QB 1 55 VAL H 0.000 . 5.800 3.730 3.398 3.913 . 0 0 "[ . 1 .]" 1 211 1 54 ARG HA 1 55 VAL H 0.000 . 2.500 2.132 2.111 2.160 . 0 0 "[ . 1 .]" 1 212 1 54 ARG QG 1 55 VAL H 0.000 . 4.500 3.242 2.886 4.011 . 0 0 "[ . 1 .]" 1 213 1 11 GLY H 1 55 VAL H 0.000 . 5.000 3.785 3.615 3.984 . 0 0 "[ . 1 .]" 1 214 1 56 GLU H 1 66 ARG H 0.000 . 2.800 2.438 2.309 2.710 . 0 0 "[ . 1 .]" 1 215 1 55 VAL HA 1 56 GLU H 0.000 . 2.500 2.147 2.088 2.205 . 0 0 "[ . 1 .]" 1 216 1 55 VAL H 1 56 GLU H 0.000 . 5.000 4.495 4.383 4.538 . 0 0 "[ . 1 .]" 1 217 1 56 GLU H 1 56 GLU QB 0.000 . 3.800 2.400 2.229 2.658 . 0 0 "[ . 1 .]" 1 218 1 56 GLU H 1 56 GLU QG 0.000 . 5.000 3.401 2.191 4.046 . 0 0 "[ . 1 .]" 1 219 1 56 GLU H 1 58 THR MG 0.000 . 6.500 5.512 5.434 5.575 . 0 0 "[ . 1 .]" 1 220 1 55 VAL MG1 1 56 GLU H 0.000 . 5.000 2.408 1.851 2.963 . 0 0 "[ . 1 .]" 1 221 1 55 VAL MG2 1 56 GLU H 0.000 . 5.500 4.146 3.957 4.321 . 0 0 "[ . 1 .]" 1 222 1 56 GLU H 1 67 ILE HA 0.000 . 4.500 3.998 3.792 4.248 . 0 0 "[ . 1 .]" 1 223 1 8 GLU HA 1 57 LEU H 0.000 . 4.000 3.740 3.412 4.037 0.037 11 0 "[ . 1 .]" 1 224 1 56 GLU HA 1 57 LEU H 0.000 . 2.500 2.141 2.116 2.163 . 0 0 "[ . 1 .]" 1 225 1 56 GLU QB 1 57 LEU H 0.000 . 5.000 3.594 3.173 3.863 . 0 0 "[ . 1 .]" 1 226 1 57 LEU H 1 57 LEU HG 0.000 . 2.800 2.335 1.873 2.815 0.015 6 0 "[ . 1 .]" 1 227 1 57 LEU HA 1 58 THR H 0.000 . 2.500 2.192 2.079 2.334 . 0 0 "[ . 1 .]" 1 228 1 57 LEU QB 1 58 THR H 0.000 . 4.500 2.921 2.592 3.241 . 0 0 "[ . 1 .]" 1 229 1 58 THR H 1 62 LEU MD1 0.000 . 6.000 5.022 4.873 5.193 . 0 0 "[ . 1 .]" 1 230 1 58 THR H 1 65 GLY QA 0.000 . 4.500 3.182 2.617 3.618 . 0 0 "[ . 1 .]" 1 231 1 60 TYR H 1 61 ASP H 0.000 . 2.500 2.459 2.171 2.600 0.100 10 0 "[ . 1 .]" 1 232 1 58 THR HB 1 60 TYR H 0.000 . 2.800 2.848 2.682 2.925 0.125 1 0 "[ . 1 .]" 1 233 1 61 ASP H 1 61 ASP HA 0.000 . 2.900 2.706 2.337 2.894 . 0 0 "[ . 1 .]" 1 234 1 62 LEU H 1 62 LEU HA 0.000 . 2.900 2.806 2.726 2.965 0.065 12 0 "[ . 1 .]" 1 235 1 62 LEU H 1 62 LEU QB 0.000 . 3.500 2.678 2.414 3.035 . 0 0 "[ . 1 .]" 1 236 1 62 LEU H 1 62 LEU HG 0.000 . 2.500 2.319 1.690 2.672 0.172 5 0 "[ . 1 .]" 1 237 1 62 LEU QB 1 63 SER H 0.000 . 4.500 2.620 2.172 3.049 . 0 0 "[ . 1 .]" 1 238 1 63 SER H 1 63 SER QB 0.000 . 3.500 2.502 2.152 2.849 . 0 0 "[ . 1 .]" 1 239 1 63 SER H 1 64 LYS H 0.000 . 2.800 2.442 1.774 2.695 . 0 0 "[ . 1 .]" 1 240 1 64 LYS H 1 64 LYS QG 0.000 . 3.500 2.669 2.341 2.857 . 0 0 "[ . 1 .]" 1 241 1 64 LYS H 1 64 LYS QD 0.000 . 4.500 4.022 3.743 4.152 . 0 0 "[ . 1 .]" 1 242 1 33 THR H 1 65 GLY H 0.000 . 4.000 3.803 3.561 3.987 . 0 0 "[ . 1 .]" 1 243 1 34 ALA HA 1 65 GLY H 0.000 . 2.800 2.978 2.944 3.023 0.223 2 0 "[ . 1 .]" 1 244 1 64 LYS HA 1 65 GLY H 0.000 . 2.500 2.178 2.139 2.223 . 0 0 "[ . 1 .]" 1 245 1 34 ALA MB 1 65 GLY H 0.000 . 5.500 3.830 3.348 4.285 . 0 0 "[ . 1 .]" 1 246 1 57 LEU HA 1 66 ARG H 0.000 . 4.000 4.209 4.131 4.319 0.319 13 0 "[ . 1 .]" 1 247 1 65 GLY QA 1 66 ARG H 0.000 . 3.800 2.287 2.259 2.327 . 0 0 "[ . 1 .]" 1 248 1 66 ARG H 1 66 ARG QG 0.000 . 4.000 2.121 1.818 3.484 . 0 0 "[ . 1 .]" 1 249 1 66 ARG HA 1 67 ILE H 0.000 . 2.500 2.401 2.317 2.464 . 0 0 "[ . 1 .]" 1 250 1 66 ARG QB 1 67 ILE H 0.000 . 3.500 2.586 2.399 3.169 . 0 0 "[ . 1 .]" 1 251 1 36 ILE HA 1 67 ILE H 0.000 . 3.500 3.707 3.585 3.850 0.350 13 0 "[ . 1 .]" 1 252 1 67 ILE H 1 68 THR MG 0.000 . 6.500 4.245 3.743 4.816 . 0 0 "[ . 1 .]" 1 253 1 54 ARG H 1 68 THR H 0.000 . 3.500 3.047 2.889 3.230 . 0 0 "[ . 1 .]" 1 254 1 54 ARG QB 1 68 THR H 0.000 . 5.000 3.082 2.821 3.328 . 0 0 "[ . 1 .]" 1 255 1 55 VAL HA 1 68 THR H 0.000 . 4.000 4.029 3.632 4.105 0.105 5 0 "[ . 1 .]" 1 256 1 68 THR H 1 69 TYR H 0.000 . 2.500 2.994 2.971 3.027 0.527 8 6 "[ * *. +*1- *.]" 1 257 1 67 ILE HA 1 68 THR H 0.000 . 2.500 2.244 2.218 2.290 . 0 0 "[ . 1 .]" 1 258 1 67 ILE MG 1 68 THR H 0.000 . 5.000 2.091 1.935 2.536 . 0 0 "[ . 1 .]" 1 259 1 67 ILE HB 1 68 THR H 0.000 . 5.500 4.176 4.106 4.266 . 0 0 "[ . 1 .]" 1 260 1 67 ILE MG 1 69 TYR H 0.000 . 4.500 2.794 2.718 2.903 . 0 0 "[ . 1 .]" 1 261 1 70 ARG H 1 71 ALA H 0.000 . 5.000 4.449 4.374 4.554 . 0 0 "[ . 1 .]" 1 262 1 70 ARG H 1 71 ALA MB 0.000 . 6.000 4.907 4.741 5.056 . 0 0 "[ . 1 .]" 1 263 1 69 TYR QB 1 70 ARG H 0.000 . 5.000 3.816 3.664 4.031 . 0 0 "[ . 1 .]" 1 264 1 70 ARG H 1 70 ARG HA 0.000 . 2.800 2.920 2.883 2.964 0.164 1 0 "[ . 1 .]" 1 265 1 71 ALA H 1 71 ALA HA 0.000 . 2.800 2.951 2.933 2.966 0.166 2 0 "[ . 1 .]" 1 266 1 70 ARG HA 1 71 ALA H 0.000 . 2.500 2.244 2.197 2.266 . 0 0 "[ . 1 .]" 1 267 1 53 VAL HA 1 71 ALA H 0.000 . 3.500 3.417 3.082 3.557 0.057 4 0 "[ . 1 .]" 1 268 1 52 LYS QB 1 71 ALA H 0.000 . 4.000 2.957 2.690 3.298 . 0 0 "[ . 1 .]" 1 269 1 7 PHE HA 1 8 GLU HA 0.000 . 4.500 4.415 4.339 4.505 0.005 15 0 "[ . 1 .]" 1 270 1 8 GLU HA 1 56 GLU HA 0.000 . 3.000 2.557 2.174 2.922 . 0 0 "[ . 1 .]" 1 271 1 9 MET HA 1 9 MET QG 0.000 . 4.000 2.508 2.103 2.925 . 0 0 "[ . 1 .]" 1 272 1 9 MET HA 1 9 MET ME 0.000 . 5.500 3.856 3.133 4.141 . 0 0 "[ . 1 .]" 1 273 1 10 GLU HA 1 54 ARG HA 0.000 . 2.300 2.180 2.161 2.214 . 0 0 "[ . 1 .]" 1 274 1 10 GLU HA 1 54 ARG QG 0.000 . 4.000 3.370 3.198 3.562 . 0 0 "[ . 1 .]" 1 275 1 10 GLU HA 1 10 GLU QG 0.000 . 3.500 2.475 2.175 2.635 . 0 0 "[ . 1 .]" 1 276 1 11 GLY QA 1 26 LEU HA 0.000 . 3.400 3.252 3.125 3.419 0.019 1 0 "[ . 1 .]" 1 277 1 11 GLY QA 1 26 LEU MD2 0.000 . 5.500 2.107 1.829 2.776 . 0 0 "[ . 1 .]" 1 278 1 12 THR HA 1 52 LYS HA 0.000 . 2.300 2.215 2.170 2.291 . 0 0 "[ . 1 .]" 1 279 1 13 VAL HA 1 24 VAL HA 0.000 . 2.300 2.226 2.060 2.407 0.107 10 0 "[ . 1 .]" 1 280 1 13 VAL HA 1 13 VAL HB 0.000 . 3.000 3.058 3.030 3.078 0.078 1 0 "[ . 1 .]" 1 281 1 14 VAL HA 1 15 ASP HA 0.000 . 5.000 4.259 4.227 4.296 . 0 0 "[ . 1 .]" 1 282 1 14 VAL HA 1 14 VAL HB 0.000 . 3.000 2.936 2.856 2.987 . 0 0 "[ . 1 .]" 1 283 1 15 ASP HA 1 16 THR HA 0.000 . 4.500 4.450 4.438 4.472 . 0 0 "[ . 1 .]" 1 284 1 15 ASP HA 1 16 THR MG 0.000 . 5.500 3.501 3.190 3.771 . 0 0 "[ . 1 .]" 1 285 1 15 ASP QB 1 23 ARG QB 0.000 . 5.000 1.808 1.750 2.003 . 0 0 "[ . 1 .]" 1 286 1 16 THR HA 1 16 THR HB 0.000 . 2.500 2.494 2.374 2.642 0.142 10 0 "[ . 1 .]" 1 287 1 16 THR HA 1 22 PHE HA 0.000 . 2.500 2.762 2.658 2.878 0.378 12 0 "[ . 1 .]" 1 288 1 16 THR HA 1 22 PHE QB 0.000 . 6.000 3.584 3.211 4.068 . 0 0 "[ . 1 .]" 1 289 1 16 THR HA 1 17 LEU HA 0.000 . 4.500 4.398 4.368 4.443 . 0 0 "[ . 1 .]" 1 290 1 17 LEU HA 1 17 LEU HG 0.000 . 3.000 2.922 2.165 3.540 0.540 10 2 "[ .- + .]" 1 291 1 17 LEU HA 1 17 LEU MD2 0.000 . 4.000 2.155 1.933 3.191 . 0 0 "[ . 1 .]" 1 292 1 18 PRO HA 1 19 ASN HA 0.000 . 4.500 4.536 4.395 4.578 0.078 9 0 "[ . 1 .]" 1 293 1 20 THR HA 1 21 MET HA 0.000 . 5.000 4.370 4.320 4.404 . 0 0 "[ . 1 .]" 1 294 1 21 MET HA 1 35 HIS HA 0.000 . 3.000 3.024 2.878 3.102 0.102 10 0 "[ . 1 .]" 1 295 1 21 MET HA 1 21 MET QG 0.000 . 4.000 2.500 2.127 3.363 . 0 0 "[ . 1 .]" 1 296 1 21 MET HA 1 35 HIS QB 0.000 . 5.500 3.444 2.760 4.213 . 0 0 "[ . 1 .]" 1 297 1 17 LEU QB 1 22 PHE HA 0.000 . 5.500 3.056 2.756 3.767 . 0 0 "[ . 1 .]" 1 298 1 23 ARG HA 1 33 THR HA 0.000 . 2.800 2.149 2.106 2.235 . 0 0 "[ . 1 .]" 1 299 1 23 ARG HA 1 23 ARG QD 0.000 . 5.000 3.924 2.127 4.455 . 0 0 "[ . 1 .]" 1 300 1 17 LEU HG 1 23 ARG HA 0.000 . 5.000 4.934 4.507 5.210 0.210 1 0 "[ . 1 .]" 1 301 1 24 VAL HA 1 24 VAL HB 0.000 . 3.000 2.730 2.502 3.053 0.053 12 0 "[ . 1 .]" 1 302 1 13 VAL MG1 1 24 VAL HA 0.000 . 6.500 3.626 3.457 3.858 . 0 0 "[ . 1 .]" 1 303 1 13 VAL MG2 1 24 VAL HA 0.000 . 6.500 3.383 2.898 3.733 . 0 0 "[ . 1 .]" 1 304 1 13 VAL MG2 1 24 VAL MG1 0.000 . 5.500 3.590 2.242 3.995 . 0 0 "[ . 1 .]" 1 305 1 25 GLU HA 1 31 VAL HA 0.000 . 2.300 2.562 2.491 2.626 0.326 13 0 "[ . 1 .]" 1 306 1 25 GLU HA 1 25 GLU QG 0.000 . 3.500 2.374 2.197 3.314 . 0 0 "[ . 1 .]" 1 307 1 23 ARG HG3 1 25 GLU HA 0.000 . 5.500 5.006 4.032 5.751 0.251 14 0 "[ . 1 .]" 1 308 1 23 ARG HG2 1 25 GLU HA 0.000 . 5.000 4.453 4.034 5.128 0.128 10 0 "[ . 1 .]" 1 309 1 25 GLU HA 1 26 LEU HA 0.000 . 4.500 4.355 4.337 4.375 . 0 0 "[ . 1 .]" 1 310 1 26 LEU HA 1 26 LEU HG 0.000 . 3.000 2.803 2.532 3.041 0.041 11 0 "[ . 1 .]" 1 311 1 26 LEU HA 1 26 LEU MD2 0.000 . 4.500 2.255 1.954 3.180 . 0 0 "[ . 1 .]" 1 312 1 26 LEU MD1 1 55 VAL MG1 0.000 . 6.500 3.033 2.615 3.548 . 0 0 "[ . 1 .]" 1 313 1 28 ASN HA 1 29 GLY QA 0.000 . 6.000 4.107 4.101 4.110 . 0 0 "[ . 1 .]" 1 314 1 29 GLY QA 1 30 HIS HA 0.000 . 6.000 4.077 4.073 4.085 . 0 0 "[ . 1 .]" 1 315 1 27 GLU HA 1 29 GLY QA 0.000 . 6.000 4.151 4.100 4.211 . 0 0 "[ . 1 .]" 1 316 1 30 HIS HA 1 30 HIS HD1 0.000 . 2.800 2.222 1.695 2.747 . 0 0 "[ . 1 .]" 1 317 1 30 HIS HA 1 32 VAL MG2 0.000 . 6.500 4.629 4.395 4.849 . 0 0 "[ . 1 .]" 1 318 1 31 VAL HA 1 31 VAL HB 0.000 . 2.900 2.801 2.630 3.062 0.162 2 0 "[ . 1 .]" 1 319 1 25 GLU QB 1 31 VAL HA 0.000 . 6.000 4.386 3.954 4.562 . 0 0 "[ . 1 .]" 1 320 1 32 VAL HA 1 32 VAL HB 0.000 . 2.500 2.957 2.932 2.978 0.478 15 0 "[ . 1 .]" 1 321 1 32 VAL HA 1 33 THR HA 0.000 . 4.500 4.382 4.332 4.428 . 0 0 "[ . 1 .]" 1 322 1 32 VAL HA 1 33 THR HB 0.000 . 5.000 4.357 4.030 4.848 . 0 0 "[ . 1 .]" 1 323 1 33 THR HA 1 33 THR HB 0.000 . 2.800 3.024 2.949 3.067 0.267 9 0 "[ . 1 .]" 1 324 1 33 THR HA 1 34 ALA HA 0.000 . 5.000 4.424 4.392 4.447 . 0 0 "[ . 1 .]" 1 325 1 33 THR HB 1 64 LYS HA 0.000 . 3.500 2.909 2.579 3.358 . 0 0 "[ . 1 .]" 1 326 1 33 THR HB 1 64 LYS QG 0.000 . 4.500 3.447 2.962 4.158 . 0 0 "[ . 1 .]" 1 327 1 34 ALA HA 1 64 LYS HA 0.000 . 4.500 4.563 4.459 4.601 0.101 3 0 "[ . 1 .]" 1 328 1 34 ALA HA 1 66 ARG HA 0.000 . 2.800 3.012 2.931 3.073 0.273 2 0 "[ . 1 .]" 1 329 1 32 VAL MG1 1 34 ALA MB 0.000 . 6.500 3.850 3.248 4.303 . 0 0 "[ . 1 .]" 1 330 1 35 HIS HA 1 35 HIS HD2 0.000 . 4.000 3.429 2.265 4.117 0.117 5 0 "[ . 1 .]" 1 331 1 35 HIS HA 1 36 ILE HA 0.000 . 5.000 4.376 4.326 4.420 . 0 0 "[ . 1 .]" 1 332 1 22 PHE QD 1 35 HIS HA 0.000 . 4.500 2.448 2.345 2.711 . 0 0 "[ . 1 .]" 1 333 1 35 HIS HA 1 36 ILE HB 0.000 . 5.000 4.387 4.085 4.596 . 0 0 "[ . 1 .]" 1 334 1 35 HIS HA 1 36 ILE MG 0.000 . 6.000 3.914 3.556 4.885 . 0 0 "[ . 1 .]" 1 335 1 36 ILE HA 1 36 ILE HB 0.000 . 2.500 2.544 2.443 2.813 0.313 14 0 "[ . 1 .]" 1 336 1 36 ILE HA 1 36 ILE QG 0.000 . 3.500 2.348 2.099 2.533 . 0 0 "[ . 1 .]" 1 337 1 38 GLY QA 1 41 ARG QB 0.000 . 4.500 2.617 2.186 3.466 . 0 0 "[ . 1 .]" 1 338 1 38 GLY QA 1 41 ARG QG 0.000 . 6.000 3.714 2.434 4.424 . 0 0 "[ . 1 .]" 1 339 1 38 GLY QA 1 39 LYS HA 0.000 . 5.500 4.143 4.054 4.216 . 0 0 "[ . 1 .]" 1 340 1 39 LYS HA 1 42 LYS QB 0.000 . 4.500 2.913 2.180 3.535 . 0 0 "[ . 1 .]" 1 341 1 39 LYS HA 1 40 MET HA 0.000 . 5.000 4.769 4.665 4.846 . 0 0 "[ . 1 .]" 1 342 1 40 MET HA 1 43 ASN QB 0.000 . 3.500 2.636 2.130 3.160 . 0 0 "[ . 1 .]" 1 343 1 40 MET HA 1 40 MET QG 0.000 . 3.500 2.792 2.163 3.327 . 0 0 "[ . 1 .]" 1 344 1 40 MET HA 1 41 ARG HA 0.000 . 5.000 4.801 4.677 4.882 . 0 0 "[ . 1 .]" 1 345 1 41 ARG HA 1 42 LYS HA 0.000 . 5.000 4.704 4.633 4.828 . 0 0 "[ . 1 .]" 1 346 1 41 ARG HA 1 41 ARG QG 0.000 . 3.500 2.351 2.150 3.150 . 0 0 "[ . 1 .]" 1 347 1 41 ARG HA 1 41 ARG QD 0.000 . 5.000 3.572 2.257 4.072 . 0 0 "[ . 1 .]" 1 348 1 42 LYS HA 1 43 ASN HA 0.000 . 5.000 4.670 4.573 4.821 . 0 0 "[ . 1 .]" 1 349 1 42 LYS HA 1 42 LYS QG 0.000 . 3.500 2.379 2.109 3.081 . 0 0 "[ . 1 .]" 1 350 1 42 LYS HA 1 42 LYS QE 0.000 . 6.000 4.273 3.204 4.765 . 0 0 "[ . 1 .]" 1 351 1 43 ASN HA 1 44 TYR HA 0.000 . 5.000 4.897 4.420 5.268 0.268 4 0 "[ . 1 .]" 1 352 1 45 ILE HA 1 45 ILE HB 0.000 . 3.000 2.995 2.730 3.058 0.058 8 0 "[ . 1 .]" 1 353 1 45 ILE HA 1 45 ILE QG 0.000 . 3.500 2.498 2.168 3.089 . 0 0 "[ . 1 .]" 1 354 1 36 ILE MD 1 46 ARG HA 0.000 . 6.500 5.053 3.622 5.540 . 0 0 "[ . 1 .]" 1 355 1 47 ILE HA 1 47 ILE HB 0.000 . 3.000 2.775 2.470 3.058 0.058 11 0 "[ . 1 .]" 1 356 1 47 ILE HA 1 47 ILE QG 0.000 . 3.800 2.634 2.166 3.308 . 0 0 "[ . 1 .]" 1 357 1 48 LEU HA 1 48 LEU HG 0.000 . 3.500 3.091 2.184 3.641 0.141 2 0 "[ . 1 .]" 1 358 1 49 THR HA 1 49 THR HB 0.000 . 3.000 2.859 2.536 3.094 0.094 13 0 "[ . 1 .]" 1 359 1 13 VAL HB 1 49 THR HA 0.000 . 3.500 4.068 3.957 4.147 0.647 7 13 "[****.*+***-* **]" 1 360 1 13 VAL MG1 1 49 THR HA 0.000 . 4.500 3.600 3.532 3.690 . 0 0 "[ . 1 .]" 1 361 1 13 VAL MG2 1 49 THR HA 0.000 . 6.500 5.411 5.320 5.491 . 0 0 "[ . 1 .]" 1 362 1 48 LEU HA 1 49 THR HA 0.000 . 4.500 4.372 4.336 4.428 . 0 0 "[ . 1 .]" 1 363 1 12 THR MG 1 50 GLY QA 0.000 . 4.500 2.168 1.992 2.439 . 0 0 "[ . 1 .]" 1 364 1 50 GLY QA 1 51 ASP HA 0.000 . 5.500 3.977 3.965 3.986 . 0 0 "[ . 1 .]" 1 365 1 49 THR HA 1 50 GLY QA 0.000 . 5.500 3.870 3.801 3.931 . 0 0 "[ . 1 .]" 1 366 1 51 ASP HA 1 52 LYS QB 0.000 . 5.500 4.275 4.155 4.402 . 0 0 "[ . 1 .]" 1 367 1 12 THR HB 1 52 LYS HA 0.000 . 5.000 4.921 4.437 5.068 0.068 11 0 "[ . 1 .]" 1 368 1 12 THR MG 1 52 LYS HA 0.000 . 6.000 3.166 2.485 4.553 . 0 0 "[ . 1 .]" 1 369 1 52 LYS HA 1 52 LYS QG 0.000 . 3.800 2.238 2.137 2.408 . 0 0 "[ . 1 .]" 1 370 1 52 LYS HA 1 53 VAL HA 0.000 . 4.500 4.446 4.432 4.458 . 0 0 "[ . 1 .]" 1 371 1 53 VAL HA 1 70 ARG HA 0.000 . 2.300 2.117 2.060 2.182 . 0 0 "[ . 1 .]" 1 372 1 53 VAL HA 1 70 ARG QB 0.000 . 5.500 3.127 2.114 4.058 . 0 0 "[ . 1 .]" 1 373 1 53 VAL HA 1 53 VAL HB 0.000 . 2.500 2.473 2.390 2.514 0.014 13 0 "[ . 1 .]" 1 374 1 53 VAL HA 1 54 ARG HA 0.000 . 4.500 4.331 4.293 4.351 . 0 0 "[ . 1 .]" 1 375 1 53 VAL HB 1 67 ILE MG 0.000 . 4.500 2.028 1.937 2.123 . 0 0 "[ . 1 .]" 1 376 1 53 VAL HB 1 67 ILE MD 0.000 . 5.000 3.789 3.411 4.134 . 0 0 "[ . 1 .]" 1 377 1 53 VAL HB 1 67 ILE HB 0.000 . 5.000 4.713 4.409 5.101 0.101 7 0 "[ . 1 .]" 1 378 1 53 VAL HB 1 55 VAL MG2 0.000 . 6.000 4.166 3.358 4.647 . 0 0 "[ . 1 .]" 1 379 1 53 VAL MG2 1 55 VAL MG2 0.000 . 7.000 2.251 1.926 2.464 . 0 0 "[ . 1 .]" 1 380 1 53 VAL MG1 1 70 ARG QB 0.000 . 6.000 1.954 1.802 2.149 . 0 0 "[ . 1 .]" 1 381 1 10 GLU QG 1 54 ARG HA 0.000 . 4.000 3.122 2.467 3.483 . 0 0 "[ . 1 .]" 1 382 1 54 ARG HA 1 54 ARG QG 0.000 . 3.500 2.242 2.098 2.347 . 0 0 "[ . 1 .]" 1 383 1 54 ARG HA 1 55 VAL HA 0.000 . 4.500 4.389 4.368 4.412 . 0 0 "[ . 1 .]" 1 384 1 55 VAL HA 1 67 ILE HA 0.000 . 3.000 2.818 2.566 3.044 0.044 7 0 "[ . 1 .]" 1 385 1 55 VAL HA 1 55 VAL HB 0.000 . 3.000 3.019 2.992 3.039 0.039 5 0 "[ . 1 .]" 1 386 1 55 VAL HB 1 57 LEU HG 0.000 . 4.000 3.962 3.487 4.145 0.145 12 0 "[ . 1 .]" 1 387 1 55 VAL HB 1 57 LEU MD2 0.000 . 6.500 3.901 3.069 4.596 . 0 0 "[ . 1 .]" 1 388 1 55 VAL MG1 1 57 LEU MD2 0.000 . 6.000 3.029 2.101 4.011 . 0 0 "[ . 1 .]" 1 389 1 55 VAL MG1 1 57 LEU MD1 0.000 . 7.500 4.216 3.391 4.944 . 0 0 "[ . 1 .]" 1 390 1 8 GLU QB 1 56 GLU HA 0.000 . 6.000 4.263 3.633 4.856 . 0 0 "[ . 1 .]" 1 391 1 8 GLU QG 1 56 GLU HA 0.000 . 6.000 4.718 3.522 5.402 . 0 0 "[ . 1 .]" 1 392 1 56 GLU HA 1 56 GLU QG 0.000 . 3.500 2.564 2.176 3.306 . 0 0 "[ . 1 .]" 1 393 1 56 GLU HA 1 57 LEU HA 0.000 . 4.500 4.384 4.343 4.408 . 0 0 "[ . 1 .]" 1 394 1 57 LEU HA 1 65 GLY QA 0.000 . 3.500 2.541 2.389 2.611 . 0 0 "[ . 1 .]" 1 395 1 57 LEU HA 1 57 LEU HG 0.000 . 3.000 2.822 2.445 3.150 0.150 8 0 "[ . 1 .]" 1 396 1 57 LEU HA 1 57 LEU MD2 0.000 . 4.500 2.531 2.130 3.549 . 0 0 "[ . 1 .]" 1 397 1 57 LEU HA 1 58 THR HA 0.000 . 4.500 4.373 4.344 4.416 . 0 0 "[ . 1 .]" 1 398 1 58 THR HA 1 58 THR HB 0.000 . 2.500 2.476 2.423 2.554 0.054 14 0 "[ . 1 .]" 1 399 1 62 LEU HA 1 62 LEU HG 0.000 . 3.000 2.613 2.225 3.199 0.199 12 0 "[ . 1 .]" 1 400 1 62 LEU HA 1 62 LEU MD2 0.000 . 4.500 3.419 2.131 3.913 . 0 0 "[ . 1 .]" 1 401 1 32 VAL MG2 1 63 SER HA 0.000 . 4.500 3.469 3.070 3.610 . 0 0 "[ . 1 .]" 1 402 1 32 VAL HA 1 63 SER HA 0.000 . 3.300 3.395 3.288 3.513 0.213 8 0 "[ . 1 .]" 1 403 1 33 THR MG 1 64 LYS HA 0.000 . 6.500 3.819 2.673 4.491 . 0 0 "[ . 1 .]" 1 404 1 32 VAL HA 1 64 LYS HA 0.000 . 4.500 4.651 4.557 4.741 0.241 12 0 "[ . 1 .]" 1 405 1 64 LYS HA 1 64 LYS QG 0.000 . 4.000 2.615 2.314 2.944 . 0 0 "[ . 1 .]" 1 406 1 64 LYS HA 1 64 LYS QE 0.000 . 6.000 4.501 3.656 5.191 . 0 0 "[ . 1 .]" 1 407 1 58 THR MG 1 65 GLY QA 0.000 . 6.000 2.402 2.117 2.634 . 0 0 "[ . 1 .]" 1 408 1 64 LYS QB 1 65 GLY QA 0.000 . 6.500 3.744 3.712 3.768 . 0 0 "[ . 1 .]" 1 409 1 35 HIS QB 1 66 ARG HA 0.000 . 5.000 3.905 3.187 4.536 . 0 0 "[ . 1 .]" 1 410 1 67 ILE HA 1 67 ILE HB 0.000 . 2.900 3.030 3.017 3.046 0.146 7 0 "[ . 1 .]" 1 411 1 67 ILE HA 1 67 ILE QG 0.000 . 3.900 2.318 2.269 2.351 . 0 0 "[ . 1 .]" 1 412 1 53 VAL HB 1 67 ILE HA 0.000 . 3.900 3.845 3.485 4.016 0.116 7 0 "[ . 1 .]" 1 413 1 34 ALA MB 1 67 ILE MD 0.000 . 7.000 2.339 2.098 2.652 . 0 0 "[ . 1 .]" 1 414 1 22 PHE QD 1 67 ILE MD 0.000 . 7.500 3.817 3.330 4.215 . 0 0 "[ . 1 .]" 1 415 1 22 PHE QB 1 67 ILE MD 0.000 . 5.000 3.359 3.123 3.517 . 0 0 "[ . 1 .]" 1 416 1 53 VAL MG2 1 67 ILE MD 0.000 . 6.000 2.424 2.150 2.790 . 0 0 "[ . 1 .]" 1 417 1 53 VAL MG1 1 67 ILE MD 0.000 . 5.500 2.859 2.551 3.052 . 0 0 "[ . 1 .]" 1 418 1 13 VAL MG2 1 67 ILE MD 0.000 . 7.000 2.130 1.913 2.441 . 0 0 "[ . 1 .]" 1 419 1 68 THR HA 1 68 THR HB 0.000 . 2.500 2.512 2.383 2.674 0.174 2 0 "[ . 1 .]" 1 420 1 66 ARG QB 1 68 THR MG 0.000 . 6.500 3.728 3.105 4.524 . 0 0 "[ . 1 .]" 1 421 1 66 ARG QG 1 68 THR MG 0.000 . 5.500 3.092 2.660 3.671 . 0 0 "[ . 1 .]" 1 422 1 66 ARG QD 1 68 THR MG 0.000 . 6.500 3.636 2.916 4.060 . 0 0 "[ . 1 .]" 1 423 1 70 ARG HA 1 70 ARG QG 0.000 . 3.500 3.258 2.679 3.411 . 0 0 "[ . 1 .]" 1 424 1 70 ARG HA 1 70 ARG QD 0.000 . 5.000 3.980 3.471 4.292 . 0 0 "[ . 1 .]" 1 425 1 69 TYR QE 1 71 ALA MB 0.000 . 7.000 3.206 2.411 3.960 . 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 33 _Distance_constraint_stats_list.Viol_count 144 _Distance_constraint_stats_list.Viol_total 292.141 _Distance_constraint_stats_list.Viol_max 0.361 _Distance_constraint_stats_list.Viol_rms 0.0830 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0393 _Distance_constraint_stats_list.Viol_average_violations_only 0.1353 _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 7 PHE 1.690 0.258 10 0 "[ . 1 .]" 1 9 MET 0.020 0.020 13 0 "[ . 1 .]" 1 11 GLY 0.000 0.000 . 0 "[ . 1 .]" 1 12 THR 0.508 0.112 6 0 "[ . 1 .]" 1 13 VAL 0.711 0.158 11 0 "[ . 1 .]" 1 14 VAL 1.543 0.185 6 0 "[ . 1 .]" 1 15 ASP 1.645 0.255 1 0 "[ . 1 .]" 1 17 LEU 4.495 0.355 5 0 "[ . 1 .]" 1 21 MET 4.495 0.355 5 0 "[ . 1 .]" 1 22 PHE 0.000 0.000 . 0 "[ . 1 .]" 1 23 ARG 3.188 0.255 1 0 "[ . 1 .]" 1 24 VAL 0.000 0.000 . 0 "[ . 1 .]" 1 25 GLU 0.508 0.112 6 0 "[ . 1 .]" 1 26 LEU 0.000 0.000 . 0 "[ . 1 .]" 1 30 HIS 0.000 0.000 . 0 "[ . 1 .]" 1 32 VAL 0.000 0.000 . 0 "[ . 1 .]" 1 33 THR 0.000 0.000 . 0 "[ . 1 .]" 1 34 ALA 0.000 0.000 . 0 "[ . 1 .]" 1 35 HIS 0.642 0.114 10 0 "[ . 1 .]" 1 38 GLY 0.412 0.148 9 0 "[ . 1 .]" 1 39 LYS 0.201 0.058 14 0 "[ . 1 .]" 1 42 LYS 0.412 0.148 9 0 "[ . 1 .]" 1 43 ASN 0.201 0.058 14 0 "[ . 1 .]" 1 50 GLY 0.000 0.000 . 0 "[ . 1 .]" 1 51 ASP 0.711 0.158 11 0 "[ . 1 .]" 1 52 LYS 3.037 0.333 13 0 "[ . 1 .]" 1 53 VAL 0.000 0.000 . 0 "[ . 1 .]" 1 54 ARG 0.210 0.104 7 0 "[ . 1 .]" 1 55 VAL 0.020 0.020 13 0 "[ . 1 .]" 1 56 GLU 0.258 0.089 10 0 "[ . 1 .]" 1 57 LEU 1.690 0.258 10 0 "[ . 1 .]" 1 58 THR 4.104 0.361 12 0 "[ . 1 .]" 1 64 LYS 4.104 0.361 12 0 "[ . 1 .]" 1 65 GLY 0.000 0.000 . 0 "[ . 1 .]" 1 66 ARG 0.258 0.089 10 0 "[ . 1 .]" 1 67 ILE 0.642 0.114 10 0 "[ . 1 .]" 1 68 THR 0.034 0.021 7 0 "[ . 1 .]" 1 69 TYR 0.176 0.104 7 0 "[ . 1 .]" 1 71 ALA 3.037 0.333 13 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 1 38 GLY O 1 42 LYS N 0.000 . 3.300 3.079 2.488 3.316 0.016 13 0 "[ . 1 .]" 2 2 1 38 GLY O 1 42 LYS H 0.000 . 2.300 2.185 1.812 2.448 0.148 9 0 "[ . 1 .]" 2 3 1 39 LYS O 1 43 ASN N 0.000 . 3.300 2.959 2.504 3.301 0.001 4 0 "[ . 1 .]" 2 4 1 39 LYS O 1 43 ASN H 0.000 . 2.300 2.143 1.565 2.358 0.058 14 0 "[ . 1 .]" 2 5 1 7 PHE O 1 57 LEU H 0.000 . 2.300 2.050 1.616 2.369 0.069 4 0 "[ . 1 .]" 2 6 1 7 PHE H 1 57 LEU O 0.000 . 2.300 2.383 2.053 2.558 0.258 10 0 "[ . 1 .]" 2 7 1 9 MET O 1 55 VAL H 0.000 . 2.300 1.818 1.534 2.094 . 0 0 "[ . 1 .]" 2 8 1 9 MET H 1 55 VAL O 0.000 . 2.300 2.008 1.733 2.320 0.020 13 0 "[ . 1 .]" 2 9 1 11 GLY O 1 53 VAL H 0.000 . 2.300 1.869 1.761 2.029 . 0 0 "[ . 1 .]" 2 10 1 11 GLY H 1 53 VAL O 0.000 . 2.300 1.871 1.804 1.976 . 0 0 "[ . 1 .]" 2 11 1 12 THR O 1 25 GLU H 0.000 . 2.300 1.798 1.634 1.948 . 0 0 "[ . 1 .]" 2 12 1 12 THR H 1 25 GLU O 0.000 . 2.300 2.269 1.990 2.412 0.112 6 0 "[ . 1 .]" 2 13 1 13 VAL O 1 50 GLY H 0.000 . 2.000 1.643 1.551 1.789 . 0 0 "[ . 1 .]" 2 14 1 13 VAL H 1 51 ASP O 0.000 . 2.300 2.339 2.212 2.458 0.158 11 0 "[ . 1 .]" 2 15 1 14 VAL H 1 23 ARG O 0.000 . 2.300 2.403 2.316 2.485 0.185 6 0 "[ . 1 .]" 2 16 1 15 ASP O 1 23 ARG H 0.000 . 2.300 2.384 2.141 2.555 0.255 1 0 "[ . 1 .]" 2 17 1 17 LEU H 1 21 MET O 0.000 . 2.300 2.076 1.865 2.331 0.031 2 0 "[ . 1 .]" 2 18 1 17 LEU O 1 21 MET H 0.000 . 2.500 2.796 2.764 2.855 0.355 5 0 "[ . 1 .]" 2 19 1 22 PHE H 1 34 ALA O 0.000 . 2.300 2.113 1.680 2.286 . 0 0 "[ . 1 .]" 2 20 1 22 PHE O 1 34 ALA H 0.000 . 3.300 1.878 1.574 2.163 . 0 0 "[ . 1 .]" 2 21 1 24 VAL H 1 32 VAL O 0.000 . 2.300 1.853 1.568 2.153 . 0 0 "[ . 1 .]" 2 22 1 24 VAL O 1 32 VAL H 0.000 . 2.300 1.998 1.777 2.154 . 0 0 "[ . 1 .]" 2 23 1 26 LEU O 1 30 HIS H 0.000 . 2.300 1.626 1.549 1.742 . 0 0 "[ . 1 .]" 2 24 1 26 LEU H 1 30 HIS O 0.000 . 2.300 2.043 1.884 2.113 . 0 0 "[ . 1 .]" 2 25 1 33 THR O 1 65 GLY H 0.000 . 3.300 2.087 1.842 2.480 . 0 0 "[ . 1 .]" 2 26 1 35 HIS O 1 67 ILE H 0.000 . 2.300 2.312 2.072 2.414 0.114 10 0 "[ . 1 .]" 2 27 1 52 LYS O 1 71 ALA H 0.000 . 2.300 1.733 1.527 1.858 . 0 0 "[ . 1 .]" 2 28 1 52 LYS H 1 71 ALA O 0.000 . 2.300 2.502 2.373 2.633 0.333 13 0 "[ . 1 .]" 2 29 1 54 ARG O 1 68 THR H 0.000 . 2.300 2.244 2.160 2.321 0.021 7 0 "[ . 1 .]" 2 30 1 54 ARG H 1 69 TYR O 0.000 . 2.300 2.002 1.622 2.404 0.104 7 0 "[ . 1 .]" 2 31 1 56 GLU H 1 66 ARG O 0.000 . 2.300 2.146 1.929 2.317 0.017 12 0 "[ . 1 .]" 2 32 1 56 GLU O 1 66 ARG H 0.000 . 2.300 2.268 2.130 2.389 0.089 10 0 "[ . 1 .]" 2 33 1 58 THR H 1 64 LYS O 0.000 . 2.300 2.574 2.501 2.661 0.361 12 0 "[ . 1 .]" 2 stop_ save_
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