NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
616064 | 5kzo | 30147 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kzo 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 280 _Distance_constraint_stats_list.Viol_count 476 _Distance_constraint_stats_list.Viol_total 1255.941 _Distance_constraint_stats_list.Viol_max 1.000 _Distance_constraint_stats_list.Viol_rms 0.1285 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0449 _Distance_constraint_stats_list.Viol_average_violations_only 0.2639 _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 9 VAL 0.000 0.000 . 0 "[ . 1]" 1 10 GLN 1.319 0.357 4 0 "[ . 1]" 1 11 SER 0.000 0.000 . 0 "[ . 1]" 1 12 GLU 1.187 0.349 6 0 "[ . 1]" 1 13 THR 0.000 0.000 . 0 "[ . 1]" 1 14 VAL 1.739 0.357 4 0 "[ . 1]" 1 15 GLU 2.587 0.677 5 2 "[ + - 1]" 1 16 PRO 2.159 0.677 5 2 "[ + - 1]" 1 17 PRO 2.159 0.677 5 2 "[ + - 1]" 1 19 PRO 0.315 0.110 10 0 "[ . 1]" 1 20 ALA 2.089 0.355 7 0 "[ . 1]" 1 21 GLN 0.910 0.184 10 0 "[ . 1]" 1 22 LEU 4.217 0.502 2 1 "[ + . 1]" 1 23 HIS 2.920 0.573 3 1 "[ + . 1]" 1 24 PHE 3.168 0.355 7 0 "[ . 1]" 1 25 MET 6.669 0.573 3 1 "[ + . 1]" 1 26 TYR 4.898 0.502 2 1 "[ + . 1]" 1 27 VAL 5.868 0.665 5 4 "[* * + -1]" 1 28 ALA 0.349 0.084 1 0 "[ . 1]" 1 29 ALA 9.451 0.567 5 5 "[ -**+ * 1]" 1 30 ALA 3.756 0.545 8 1 "[ . + 1]" 1 31 ALA 13.864 0.680 3 7 "[* +** **-1]" 1 32 PHE 12.343 0.978 1 8 "[+* *.****-]" 1 33 VAL 13.681 0.695 2 7 "[ +*** *-*1]" 1 34 LEU 14.053 0.978 1 8 "[+* *.-****]" 1 35 LEU 12.203 0.680 3 7 "[* +** **-1]" 1 36 PHE 11.107 0.822 4 6 "[ **+* - *1]" 1 37 PHE 11.919 0.695 2 6 "[ +*** -*1]" 1 38 VAL 13.160 0.822 4 6 "[ **+* - *1]" 1 39 GLY 6.366 0.464 8 0 "[ . 1]" 1 40 CYS 5.294 0.654 4 3 "[- +. * 1]" 1 41 GLY 10.112 0.832 3 4 "[*-+ . *1]" 1 42 VAL 15.216 0.710 5 5 "[- *+ ** 1]" 1 43 LEU 10.648 1.000 7 3 "[ .*+- 1]" 1 44 LEU 5.485 0.480 4 0 "[ . 1]" 1 45 SER 9.911 1.000 7 6 "[*** .-+ *1]" 1 46 ARG 1.216 0.368 3 0 "[ . 1]" 1 47 LYS 5.082 0.548 3 2 "[ + . -1]" 1 48 ARG 3.430 0.770 9 1 "[ . +1]" 1 49 ARG 2.913 0.548 3 2 "[ + . -1]" 1 50 ARG 1.622 0.770 9 1 "[ . +1]" 1 51 GLN 2.217 0.548 3 2 "[ + . -1]" 1 52 HIS 1.532 0.810 2 1 "[ + . 1]" 1 53 GLY 0.000 0.000 . 0 "[ . 1]" 1 54 GLN 0.601 0.151 5 0 "[ . 1]" 1 55 LEU 1.404 0.810 2 1 "[ + . 1]" 1 56 TRP 2.724 0.874 3 1 "[ + . 1]" 1 57 PHE 1.988 0.570 8 1 "[ . + 1]" 1 58 PRO 2.600 0.874 3 1 "[ + . 1]" 1 59 GLU 2.097 0.570 8 1 "[ . + 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 9 VAL QG 1 10 GLN H 4.200 . 5.200 3.535 3.101 3.923 . 0 0 "[ . 1]" 1 2 1 10 GLN H 1 10 GLN QG 4.200 . 5.200 3.537 2.507 4.505 . 0 0 "[ . 1]" 1 3 1 10 GLN H 1 11 SER H 4.200 . 5.200 3.572 1.812 4.622 . 0 0 "[ . 1]" 1 4 1 10 GLN H 1 11 SER H 4.200 . 5.200 2.808 1.811 3.964 . 0 0 "[ . 1]" 1 5 1 10 GLN H 1 14 VAL H 4.200 . 5.200 5.047 4.045 5.557 0.357 4 0 "[ . 1]" 1 6 1 10 GLN HA 1 11 SER H 4.200 . 5.200 2.793 2.222 3.567 . 0 0 "[ . 1]" 1 7 1 10 GLN QB 1 12 GLU H 4.200 . 5.200 4.039 2.390 5.415 0.215 3 0 "[ . 1]" 1 8 1 12 GLU H 1 13 THR H 4.200 . 5.200 2.958 2.619 3.595 . 0 0 "[ . 1]" 1 9 1 12 GLU HA 1 14 VAL H 3.500 . 4.200 3.596 2.917 4.199 . 0 0 "[ . 1]" 1 10 1 12 GLU HA 1 15 GLU H 4.200 . 5.200 4.384 3.623 5.383 0.183 1 0 "[ . 1]" 1 11 1 12 GLU QB 1 13 THR H 4.200 . 5.200 3.478 2.716 3.868 . 0 0 "[ . 1]" 1 12 1 12 GLU QG 1 13 THR H 4.200 . 5.200 3.677 2.869 4.756 . 0 0 "[ . 1]" 1 13 1 12 GLU QG 1 14 VAL H 4.200 . 5.200 4.712 1.984 5.549 0.349 6 0 "[ . 1]" 1 14 1 13 THR H 1 13 THR HB 4.200 . 5.200 3.358 2.761 3.850 . 0 0 "[ . 1]" 1 15 1 13 THR H 1 13 THR HG1 4.200 . 5.200 2.693 1.930 3.555 . 0 0 "[ . 1]" 1 16 1 13 THR HG1 1 14 VAL H 4.200 . 5.200 3.693 2.595 4.154 . 0 0 "[ . 1]" 1 17 1 14 VAL H 1 14 VAL HB 4.200 . 5.200 3.276 2.220 3.952 . 0 0 "[ . 1]" 1 18 1 14 VAL H 1 15 GLU H 4.200 . 5.200 2.875 2.004 3.751 . 0 0 "[ . 1]" 1 19 1 14 VAL HA 1 15 GLU H 2.800 . 3.400 3.037 2.110 3.487 0.087 1 0 "[ . 1]" 1 20 1 14 VAL QG 1 15 GLU H 4.200 . 5.200 3.395 2.708 3.919 . 0 0 "[ . 1]" 1 21 1 15 GLU H 1 16 PRO QG 4.200 . 5.200 5.203 4.408 5.877 0.677 5 2 "[ + - 1]" 1 22 1 19 PRO HA 1 20 ALA H 2.800 . 3.400 2.285 2.080 2.543 . 0 0 "[ . 1]" 1 23 1 19 PRO HA 1 22 LEU H 4.200 . 5.200 5.005 4.638 5.295 0.095 2 0 "[ . 1]" 1 24 1 19 PRO QB 1 20 ALA H 4.200 . 5.200 3.255 2.744 3.715 . 0 0 "[ . 1]" 1 25 1 19 PRO QB 1 21 GLN H 4.200 . 5.200 2.671 2.053 3.169 . 0 0 "[ . 1]" 1 26 1 19 PRO QD 1 20 ALA H 4.200 . 5.200 4.963 4.873 5.089 . 0 0 "[ . 1]" 1 27 1 19 PRO QG 1 22 LEU H 4.200 . 5.200 3.962 2.941 5.310 0.110 10 0 "[ . 1]" 1 28 1 20 ALA H 1 20 ALA HA 2.800 . 3.400 2.864 2.724 2.957 . 0 0 "[ . 1]" 1 29 1 20 ALA H 1 21 GLN H 4.200 . 5.200 2.700 2.534 2.862 . 0 0 "[ . 1]" 1 30 1 20 ALA H 1 21 GLN QB 4.200 . 5.200 4.345 4.189 4.452 . 0 0 "[ . 1]" 1 31 1 20 ALA H 1 22 LEU H 4.200 . 5.200 4.491 4.299 4.691 . 0 0 "[ . 1]" 1 32 1 20 ALA H 1 22 LEU H 4.200 . 5.200 3.937 3.737 4.179 . 0 0 "[ . 1]" 1 33 1 20 ALA H 1 24 PHE QB 4.200 . 5.200 5.397 5.135 5.555 0.355 7 0 "[ . 1]" 1 34 1 21 GLN H 1 21 GLN HA 2.800 . 3.400 2.811 2.708 2.953 . 0 0 "[ . 1]" 1 35 1 21 GLN H 1 21 GLN QB 3.500 . 4.200 2.172 2.078 2.325 . 0 0 "[ . 1]" 1 36 1 21 GLN H 1 21 GLN QG 4.200 . 5.200 4.016 3.866 4.192 . 0 0 "[ . 1]" 1 37 1 21 GLN H 1 22 LEU H 3.500 . 4.200 2.893 2.686 3.010 . 0 0 "[ . 1]" 1 38 1 21 GLN H 1 22 LEU QB 4.200 . 5.200 4.799 4.483 5.102 . 0 0 "[ . 1]" 1 39 1 21 GLN H 1 24 PHE H 4.200 . 5.200 4.945 4.712 5.129 . 0 0 "[ . 1]" 1 40 1 21 GLN HA 1 22 LEU H 2.800 . 3.400 3.479 3.390 3.584 0.184 10 0 "[ . 1]" 1 41 1 21 GLN QG 1 22 LEU H 4.200 . 5.200 4.057 3.456 4.416 . 0 0 "[ . 1]" 1 42 1 21 GLN QG 1 25 MET H 4.200 . 5.200 4.760 3.975 5.309 0.109 1 0 "[ . 1]" 1 43 1 22 LEU H 1 22 LEU HA 2.800 . 3.400 2.941 2.875 3.068 . 0 0 "[ . 1]" 1 44 1 22 LEU H 1 22 LEU QB 2.800 . 3.400 2.326 2.074 2.546 . 0 0 "[ . 1]" 1 45 1 22 LEU H 1 23 HIS H 2.800 . 3.400 2.590 2.062 2.842 . 0 0 "[ . 1]" 1 46 1 22 LEU H 1 24 PHE QB 4.200 . 5.200 4.743 4.241 5.039 . 0 0 "[ . 1]" 1 47 1 22 LEU H 1 26 TYR H 4.200 . 5.200 5.482 5.235 5.702 0.502 2 1 "[ + . 1]" 1 48 1 22 LEU HA 1 25 MET H 3.500 . 4.200 4.124 3.698 4.314 0.114 4 0 "[ . 1]" 1 49 1 22 LEU QB 1 23 HIS H 2.800 . 3.400 2.284 1.906 2.595 . 0 0 "[ . 1]" 1 50 1 23 HIS H 1 23 HIS QB 2.800 . 3.400 2.270 1.984 2.436 . 0 0 "[ . 1]" 1 51 1 23 HIS QB 1 25 MET H 3.500 . 4.200 4.492 4.376 4.773 0.573 3 1 "[ + . 1]" 1 52 1 24 PHE H 1 24 PHE HA 2.800 . 3.400 2.871 2.774 3.015 . 0 0 "[ . 1]" 1 53 1 24 PHE H 1 24 PHE QB 2.800 . 3.400 2.128 2.044 2.227 . 0 0 "[ . 1]" 1 54 1 24 PHE H 1 25 MET H 2.800 . 3.400 2.669 2.464 2.785 . 0 0 "[ . 1]" 1 55 1 24 PHE H 1 25 MET HA 4.200 3.200 5.200 5.298 5.102 5.453 0.253 8 0 "[ . 1]" 1 56 1 24 PHE H 1 26 TYR H 4.200 . 5.200 4.059 3.797 4.242 . 0 0 "[ . 1]" 1 57 1 24 PHE QB 1 25 MET H 3.500 . 4.200 2.743 2.442 3.228 . 0 0 "[ . 1]" 1 58 1 25 MET H 1 25 MET HA 2.800 . 3.400 2.937 2.853 3.007 . 0 0 "[ . 1]" 1 59 1 25 MET H 1 25 MET QB 2.800 . 3.400 2.405 2.192 2.565 . 0 0 "[ . 1]" 1 60 1 25 MET H 1 25 MET QG 3.500 . 4.200 4.056 3.852 4.163 . 0 0 "[ . 1]" 1 61 1 25 MET H 1 26 TYR H 2.800 . 3.400 2.535 2.312 2.775 . 0 0 "[ . 1]" 1 62 1 25 MET H 1 29 ALA H 2.800 . 3.400 2.492 2.103 2.839 . 0 0 "[ . 1]" 1 63 1 25 MET HA 1 26 TYR H 2.800 . 3.400 3.528 3.438 3.641 0.241 3 0 "[ . 1]" 1 64 1 25 MET QB 1 26 TYR H 2.800 . 3.400 2.787 2.510 2.939 . 0 0 "[ . 1]" 1 65 1 25 MET QG 1 26 TYR H 4.200 . 5.200 3.806 3.616 3.943 . 0 0 "[ . 1]" 1 66 1 25 MET QG 1 27 VAL H 4.200 . 5.200 5.243 4.851 5.424 0.224 4 0 "[ . 1]" 1 67 1 26 TYR H 1 26 TYR HA 2.800 . 3.400 2.797 2.716 2.862 . 0 0 "[ . 1]" 1 68 1 26 TYR H 1 26 TYR QB 2.800 . 3.400 2.268 2.143 2.460 . 0 0 "[ . 1]" 1 69 1 26 TYR H 1 27 VAL H 2.800 . 3.400 2.968 2.656 3.090 . 0 0 "[ . 1]" 1 70 1 26 TYR H 1 28 ALA MB 4.200 . 5.200 4.889 4.706 5.093 . 0 0 "[ . 1]" 1 71 1 26 TYR H 1 29 ALA H 4.200 . 5.200 4.922 4.738 5.070 . 0 0 "[ . 1]" 1 72 1 26 TYR H 1 29 ALA MB 4.200 . 5.200 4.744 4.489 4.995 . 0 0 "[ . 1]" 1 73 1 26 TYR HA 1 27 VAL H 3.500 . 4.200 3.475 3.262 3.612 . 0 0 "[ . 1]" 1 74 1 26 TYR HA 1 29 ALA H 4.200 . 5.200 3.646 3.378 4.111 . 0 0 "[ . 1]" 1 75 1 26 TYR HA 1 30 ALA H 4.200 . 5.200 3.500 3.216 3.915 . 0 0 "[ . 1]" 1 76 1 26 TYR QB 1 27 VAL H 2.800 . 3.400 3.009 2.790 3.338 . 0 0 "[ . 1]" 1 77 1 26 TYR QB 1 29 ALA H 4.200 . 5.200 5.261 5.132 5.545 0.345 2 0 "[ . 1]" 1 78 1 27 VAL H 1 27 VAL HA 2.800 . 3.400 2.920 2.820 3.061 . 0 0 "[ . 1]" 1 79 1 27 VAL H 1 27 VAL HB 2.800 . 3.400 2.682 2.340 3.021 . 0 0 "[ . 1]" 1 80 1 27 VAL H 1 27 VAL QG 2.800 . 3.400 2.411 2.018 2.733 . 0 0 "[ . 1]" 1 81 1 27 VAL H 1 28 ALA H 2.800 . 3.400 2.489 2.181 2.824 . 0 0 "[ . 1]" 1 82 1 27 VAL H 1 28 ALA HA 4.200 . 5.200 5.123 4.924 5.282 0.082 10 0 "[ . 1]" 1 83 1 27 VAL H 1 28 ALA MB 3.500 . 4.200 4.077 3.804 4.284 0.084 1 0 "[ . 1]" 1 84 1 27 VAL H 1 30 ALA H 4.200 . 5.200 4.614 4.232 4.901 . 0 0 "[ . 1]" 1 85 1 27 VAL H 1 31 ALA H 4.200 . 5.200 5.652 5.331 5.865 0.665 5 4 "[* * + -1]" 1 86 1 27 VAL HA 1 28 ALA H 4.200 . 5.200 3.554 3.449 3.685 . 0 0 "[ . 1]" 1 87 1 27 VAL HB 1 28 ALA H 2.800 . 3.400 2.608 2.405 2.964 . 0 0 "[ . 1]" 1 88 1 27 VAL QG 1 29 ALA H 4.200 . 5.200 4.736 4.573 4.917 . 0 0 "[ . 1]" 1 89 1 27 VAL QG 1 30 ALA H 4.200 . 5.200 4.144 4.017 4.292 . 0 0 "[ . 1]" 1 90 1 28 ALA H 1 29 ALA H 4.200 . 5.200 2.941 2.788 3.192 . 0 0 "[ . 1]" 1 91 1 28 ALA H 1 29 ALA H 2.800 . 3.400 2.351 2.071 2.560 . 0 0 "[ . 1]" 1 92 1 28 ALA H 1 31 ALA H 4.200 . 5.200 4.693 4.504 4.854 . 0 0 "[ . 1]" 1 93 1 28 ALA HA 1 29 ALA H 3.500 . 4.200 3.573 3.432 3.634 . 0 0 "[ . 1]" 1 94 1 28 ALA MB 1 30 ALA H 2.800 . 3.400 2.219 2.069 2.364 . 0 0 "[ . 1]" 1 95 1 29 ALA H 1 30 ALA H 2.800 . 3.400 2.494 2.103 2.843 . 0 0 "[ . 1]" 1 96 1 29 ALA H 1 31 ALA H . . 3.400 3.801 3.669 3.895 0.495 4 0 "[ . 1]" 1 97 1 29 ALA H 1 32 PHE H 4.200 . 5.200 4.560 4.323 4.743 . 0 0 "[ . 1]" 1 98 1 29 ALA H 1 33 VAL H 4.200 . 5.200 5.665 5.454 5.767 0.567 5 5 "[ -**+ * 1]" 1 99 1 29 ALA MB 1 30 ALA H 2.800 . 3.400 2.554 2.231 2.766 . 0 0 "[ . 1]" 1 100 1 29 ALA MB 1 31 ALA H 4.200 . 5.200 4.534 4.298 4.723 . 0 0 "[ . 1]" 1 101 1 29 ALA MB 1 33 VAL H 4.200 . 5.200 4.501 4.248 4.789 . 0 0 "[ . 1]" 1 102 1 30 ALA H 1 31 ALA H 4.200 . 5.200 2.881 2.645 3.115 . 0 0 "[ . 1]" 1 103 1 30 ALA H 1 31 ALA MB 4.200 . 5.200 4.568 4.385 4.701 . 0 0 "[ . 1]" 1 104 1 30 ALA MB 1 32 PHE H 4.200 . 5.200 4.474 4.274 4.673 . 0 0 "[ . 1]" 1 105 1 30 ALA MB 1 33 VAL H 3.500 . 4.200 4.576 4.415 4.745 0.545 8 1 "[ . + 1]" 1 106 1 31 ALA H 1 31 ALA HA 2.800 . 3.400 2.920 2.814 2.983 . 0 0 "[ . 1]" 1 107 1 31 ALA H 1 32 PHE H 3.500 . 4.200 2.537 2.270 2.745 . 0 0 "[ . 1]" 1 108 1 31 ALA H 1 32 PHE H 2.800 . 3.400 2.534 2.269 2.741 . 0 0 "[ . 1]" 1 109 1 31 ALA H 1 32 PHE QB 4.200 . 5.200 4.266 4.041 4.474 . 0 0 "[ . 1]" 1 110 1 31 ALA H 1 33 VAL H 4.200 . 5.200 4.048 3.743 4.317 . 0 0 "[ . 1]" 1 111 1 31 ALA H 1 35 LEU QB 4.200 . 5.200 5.734 5.324 5.880 0.680 3 7 "[* +** **-1]" 1 112 1 31 ALA HA 1 32 PHE H 3.500 . 4.200 3.474 3.347 3.532 . 0 0 "[ . 1]" 1 113 1 31 ALA HA 1 33 VAL H 4.200 3.200 5.200 4.215 4.010 4.366 . 0 0 "[ . 1]" 1 114 1 31 ALA MB 1 32 PHE H 2.800 . 3.400 2.848 2.425 2.993 . 0 0 "[ . 1]" 1 115 1 31 ALA MB 1 34 LEU H 4.200 . 5.200 4.663 4.378 4.811 . 0 0 "[ . 1]" 1 116 1 31 ALA MB 1 35 LEU H 4.200 . 5.200 4.571 4.029 4.969 . 0 0 "[ . 1]" 1 117 1 32 PHE H 1 32 PHE HA 2.800 . 3.400 2.907 2.839 2.966 . 0 0 "[ . 1]" 1 118 1 32 PHE H 1 32 PHE QB 2.800 . 3.400 2.262 2.124 2.448 . 0 0 "[ . 1]" 1 119 1 32 PHE H 1 33 VAL H 2.800 . 3.400 2.315 2.069 2.515 . 0 0 "[ . 1]" 1 120 1 32 PHE H 1 33 VAL HA 4.200 . 5.200 4.999 4.701 5.287 0.087 10 0 "[ . 1]" 1 121 1 32 PHE H 1 34 LEU H 2.800 . 3.400 3.680 3.513 3.965 0.565 10 1 "[ . +]" 1 122 1 32 PHE H 1 34 LEU QD 4.200 . 5.200 5.873 5.603 6.178 0.978 1 7 "[+* *.*-**1]" 1 123 1 32 PHE H 1 37 PHE H 2.800 . 3.400 2.297 2.068 2.464 . 0 0 "[ . 1]" 1 124 1 32 PHE H 1 35 LEU QD 4.200 . 5.200 5.185 4.664 5.520 0.320 6 0 "[ . 1]" 1 125 1 32 PHE H 1 36 PHE H 4.200 . 5.200 5.389 5.176 5.512 0.312 1 0 "[ . 1]" 1 126 1 32 PHE HA 1 33 VAL H 3.500 . 4.200 3.629 3.514 3.704 . 0 0 "[ . 1]" 1 127 1 32 PHE QB 1 33 VAL H 2.800 . 3.400 2.804 2.550 2.963 . 0 0 "[ . 1]" 1 128 1 33 VAL H 1 33 VAL HA 2.800 . 3.400 2.919 2.803 3.049 . 0 0 "[ . 1]" 1 129 1 33 VAL H 1 33 VAL HB 2.800 . 3.400 2.414 2.125 2.587 . 0 0 "[ . 1]" 1 130 1 33 VAL H 1 33 VAL QG 2.800 . 3.400 2.495 2.247 2.872 . 0 0 "[ . 1]" 1 131 1 33 VAL H 1 34 LEU QB 4.200 . 5.200 4.391 4.234 4.535 . 0 0 "[ . 1]" 1 132 1 33 VAL H 1 36 PHE H 4.200 . 5.200 4.498 4.325 4.626 . 0 0 "[ . 1]" 1 133 1 33 VAL H 1 37 PHE H 4.200 . 5.200 5.719 5.476 5.895 0.695 2 6 "[ +*** -*1]" 1 134 1 33 VAL HA 1 34 LEU H 4.200 . 5.200 3.572 3.330 3.725 . 0 0 "[ . 1]" 1 135 1 33 VAL HA 1 35 LEU H 4.200 . 5.200 4.476 4.256 4.943 . 0 0 "[ . 1]" 1 136 1 33 VAL HA 1 36 PHE H 3.500 . 4.200 3.787 3.399 4.175 . 0 0 "[ . 1]" 1 137 1 33 VAL HB 1 34 LEU H 2.800 . 3.400 2.868 2.568 3.113 . 0 0 "[ . 1]" 1 138 1 33 VAL HB 1 35 LEU H 4.200 . 5.200 4.610 4.462 4.811 . 0 0 "[ . 1]" 1 139 1 33 VAL QG 1 34 LEU H 4.200 . 5.200 3.322 3.069 3.543 . 0 0 "[ . 1]" 1 140 1 34 LEU H 1 34 LEU HA 2.800 . 3.400 2.933 2.838 3.052 . 0 0 "[ . 1]" 1 141 1 34 LEU H 1 34 LEU QB 2.800 . 3.400 2.331 2.189 2.518 . 0 0 "[ . 1]" 1 142 1 34 LEU H 1 34 LEU QB 2.800 . 3.400 2.318 2.180 2.499 . 0 0 "[ . 1]" 1 143 1 34 LEU H 1 34 LEU QD 2.800 . 3.400 3.780 3.265 3.962 0.562 1 4 "[+ .-** 1]" 1 144 1 34 LEU H 1 35 LEU H 2.800 . 3.400 2.560 2.377 2.738 . 0 0 "[ . 1]" 1 145 1 34 LEU H 1 36 PHE H 4.200 . 5.200 3.970 3.601 4.214 . 0 0 "[ . 1]" 1 146 1 34 LEU H 1 36 PHE QB 4.200 . 5.200 5.087 4.875 5.221 0.021 2 0 "[ . 1]" 1 147 1 34 LEU QB 1 35 LEU H 4.200 . 5.200 2.834 2.489 3.072 . 0 0 "[ . 1]" 1 148 1 34 LEU QB 1 35 LEU H 2.800 . 3.400 2.034 1.870 2.136 . 0 0 "[ . 1]" 1 149 1 34 LEU QB 1 37 PHE H 4.200 . 5.200 4.911 4.499 5.183 . 0 0 "[ . 1]" 1 150 1 34 LEU QD 1 35 LEU H 4.200 . 5.200 4.041 3.553 4.264 . 0 0 "[ . 1]" 1 151 1 34 LEU QD 1 36 PHE H 4.200 . 5.200 4.669 4.371 4.892 . 0 0 "[ . 1]" 1 152 1 34 LEU HG 1 37 PHE H 4.200 . 5.200 5.246 5.146 5.425 0.225 8 0 "[ . 1]" 1 153 1 35 LEU H 1 35 LEU HA 2.800 . 3.400 2.903 2.841 2.966 . 0 0 "[ . 1]" 1 154 1 35 LEU H 1 35 LEU QD 2.800 . 3.400 3.689 3.514 3.819 0.419 9 0 "[ . 1]" 1 155 1 35 LEU H 1 36 PHE H 3.500 . 4.200 2.298 2.068 2.465 . 0 0 "[ . 1]" 1 156 1 35 LEU H 1 36 PHE QB 4.200 . 5.200 4.292 4.045 4.615 . 0 0 "[ . 1]" 1 157 1 35 LEU H 1 39 GLY H 4.200 . 5.200 5.517 5.244 5.664 0.464 8 0 "[ . 1]" 1 158 1 35 LEU QD 1 36 PHE H 4.200 . 5.200 3.961 3.494 4.422 . 0 0 "[ . 1]" 1 159 1 36 PHE H 1 36 PHE QB 2.800 . 3.400 2.390 2.133 2.692 . 0 0 "[ . 1]" 1 160 1 36 PHE H 1 38 VAL H 2.800 . 3.400 2.514 2.356 2.639 . 0 0 "[ . 1]" 1 161 1 36 PHE H 1 41 GLY H 4.200 . 5.200 5.261 4.942 5.529 0.329 8 0 "[ . 1]" 1 162 1 36 PHE H 1 38 VAL HB 4.200 . 5.200 5.343 5.254 5.464 0.264 7 0 "[ . 1]" 1 163 1 36 PHE HA 1 37 PHE H 2.800 . 3.400 3.494 3.391 3.641 0.241 9 0 "[ . 1]" 1 164 1 36 PHE HA 1 38 VAL H 2.800 . 3.400 3.959 3.756 4.222 0.822 4 6 "[ **+* - *1]" 1 165 1 36 PHE HA 1 40 CYS H 3.500 . 4.200 3.303 2.816 3.638 . 0 0 "[ . 1]" 1 166 1 36 PHE QB 1 37 PHE H 2.800 . 3.400 3.005 2.685 3.248 . 0 0 "[ . 1]" 1 167 1 36 PHE QB 1 37 PHE H 2.800 . 3.400 2.252 2.116 2.505 . 0 0 "[ . 1]" 1 168 1 36 PHE QB 1 38 VAL H 2.800 . 3.400 3.265 3.034 3.458 0.058 7 0 "[ . 1]" 1 169 1 37 PHE H 1 38 VAL H 4.200 . 5.200 2.540 2.368 2.671 . 0 0 "[ . 1]" 1 170 1 37 PHE H 1 38 VAL HA 4.200 . 5.200 5.328 5.258 5.435 0.235 9 0 "[ . 1]" 1 171 1 37 PHE H 1 38 VAL QG 3.500 . 4.200 4.170 3.987 4.348 0.148 8 0 "[ . 1]" 1 172 1 37 PHE H 1 39 GLY H 4.200 . 5.200 4.092 3.955 4.246 . 0 0 "[ . 1]" 1 173 1 37 PHE QB 1 39 GLY H 4.200 . 5.200 5.193 5.015 5.372 0.172 7 0 "[ . 1]" 1 174 1 38 VAL H 1 38 VAL HA 2.800 . 3.400 3.019 2.951 3.086 . 0 0 "[ . 1]" 1 175 1 38 VAL H 1 38 VAL HB 2.800 . 3.400 2.390 2.262 2.641 . 0 0 "[ . 1]" 1 176 1 38 VAL H 1 38 VAL QG 2.800 . 3.400 2.645 2.521 2.901 . 0 0 "[ . 1]" 1 177 1 38 VAL H 1 39 GLY H 2.800 . 3.400 2.302 2.102 2.567 . 0 0 "[ . 1]" 1 178 1 38 VAL H 1 40 CYS H 4.200 . 5.200 3.830 3.493 4.164 . 0 0 "[ . 1]" 1 179 1 38 VAL HA 1 42 VAL H 2.800 . 3.400 3.750 3.483 4.110 0.710 5 1 "[ + 1]" 1 180 1 38 VAL HB 1 39 GLY H 2.800 . 3.400 2.785 2.691 2.856 . 0 0 "[ . 1]" 1 181 1 38 VAL HB 1 41 GLY H 4.200 . 5.200 5.262 5.050 5.587 0.387 2 0 "[ . 1]" 1 182 1 38 VAL QG 1 39 GLY H 2.800 . 3.400 3.244 2.971 3.398 . 0 0 "[ . 1]" 1 183 1 38 VAL QG 1 40 CYS H 4.200 . 5.200 4.655 4.525 4.788 . 0 0 "[ . 1]" 1 184 1 39 GLY H 1 40 CYS H 2.800 . 3.400 2.538 2.428 2.667 . 0 0 "[ . 1]" 1 185 1 39 GLY H 1 40 CYS H 2.800 . 3.400 2.494 2.393 2.605 . 0 0 "[ . 1]" 1 186 1 39 GLY H 1 41 GLY H . . 3.400 3.679 3.534 3.793 0.393 8 0 "[ . 1]" 1 187 1 39 GLY H 1 42 VAL H 4.200 . 5.200 4.670 4.483 4.865 . 0 0 "[ . 1]" 1 188 1 40 CYS H 1 40 CYS HA 2.800 . 3.400 2.926 2.857 2.990 . 0 0 "[ . 1]" 1 189 1 40 CYS H 1 40 CYS QB 2.800 . 3.400 2.265 2.178 2.384 . 0 0 "[ . 1]" 1 190 1 40 CYS H 1 42 VAL H 2.800 . 3.400 3.818 3.601 4.054 0.654 4 3 "[- +. * 1]" 1 191 1 40 CYS H 1 43 LEU QD 4.200 . 5.200 4.493 3.977 4.961 . 0 0 "[ . 1]" 1 192 1 40 CYS HA 1 41 GLY H 4.200 . 5.200 3.639 3.524 3.766 . 0 0 "[ . 1]" 1 193 1 40 CYS HA 1 42 VAL H 3.500 . 4.200 4.132 3.845 4.374 0.174 8 0 "[ . 1]" 1 194 1 40 CYS HA 1 43 LEU H 3.500 . 4.200 3.879 3.458 4.075 . 0 0 "[ . 1]" 1 195 1 40 CYS QB 1 41 GLY H 3.500 . 4.200 2.734 2.418 2.975 . 0 0 "[ . 1]" 1 196 1 40 CYS QB 1 44 LEU H 4.200 . 5.200 5.215 4.917 5.399 0.199 7 0 "[ . 1]" 1 197 1 41 GLY H 1 42 VAL H 2.800 . 3.400 2.593 2.342 2.943 . 0 0 "[ . 1]" 1 198 1 41 GLY H 1 43 LEU QD 4.200 . 5.200 4.877 4.541 5.214 0.014 4 0 "[ . 1]" 1 199 1 41 GLY H 1 43 LEU HG 4.200 . 5.200 4.915 4.554 5.147 . 0 0 "[ . 1]" 1 200 1 41 GLY H 1 45 SER H 4.200 . 5.200 5.732 5.498 6.032 0.832 3 4 "[*-+ . *1]" 1 201 1 42 VAL H 1 43 LEU H 3.500 . 4.200 2.554 2.309 2.652 . 0 0 "[ . 1]" 1 202 1 42 VAL H 1 43 LEU HA 4.200 . 5.200 5.195 4.994 5.313 0.113 9 0 "[ . 1]" 1 203 1 42 VAL H 1 43 LEU QB 4.200 . 5.200 4.985 4.709 5.238 0.038 6 0 "[ . 1]" 1 204 1 42 VAL H 1 43 LEU HG 2.800 . 3.400 3.729 3.584 3.921 0.521 8 1 "[ . + 1]" 1 205 1 42 VAL H 1 44 LEU H 2.800 . 3.400 3.745 3.602 3.880 0.480 4 0 "[ . 1]" 1 206 1 42 VAL H 1 45 SER H 4.200 . 5.200 4.506 4.211 4.747 . 0 0 "[ . 1]" 1 207 1 43 LEU H 1 43 LEU HA 2.800 . 3.400 2.925 2.829 3.027 . 0 0 "[ . 1]" 1 208 1 43 LEU H 1 43 LEU QB 3.500 . 4.200 2.753 2.405 2.968 . 0 0 "[ . 1]" 1 209 1 43 LEU H 1 43 LEU QD 3.500 . 4.200 2.861 2.626 3.036 . 0 0 "[ . 1]" 1 210 1 43 LEU H 1 43 LEU HG 2.800 . 3.400 1.851 1.704 2.127 0.096 2 0 "[ . 1]" 1 211 1 43 LEU H 1 44 LEU H 3.500 . 4.200 2.515 2.318 2.671 . 0 0 "[ . 1]" 1 212 1 43 LEU H 1 45 SER H 4.200 . 5.200 3.914 3.685 4.086 . 0 0 "[ . 1]" 1 213 1 43 LEU HA 1 45 SER H 2.800 . 3.400 3.841 3.621 4.400 1.000 7 2 "[ .-+ 1]" 1 214 1 43 LEU QB 1 44 LEU H 2.800 . 3.400 3.414 2.591 3.648 0.248 8 0 "[ . 1]" 1 215 1 43 LEU QB 1 45 SER H 4.200 . 5.200 4.851 4.345 5.255 0.055 7 0 "[ . 1]" 1 216 1 43 LEU QB 1 46 ARG H 4.200 . 5.200 5.118 4.541 5.568 0.368 3 0 "[ . 1]" 1 217 1 43 LEU QD 1 45 SER H 4.200 . 5.200 4.683 4.417 5.159 . 0 0 "[ . 1]" 1 218 1 44 LEU H 1 45 SER H . . 3.400 2.494 2.143 2.605 . 0 0 "[ . 1]" 1 219 1 44 LEU H 1 46 ARG H 4.200 . 5.200 4.538 3.897 5.218 0.018 3 0 "[ . 1]" 1 220 1 45 SER H 1 46 ARG H 2.800 . 3.400 2.956 2.486 3.532 0.132 8 0 "[ . 1]" 1 221 1 46 ARG H 1 47 LYS QG 4.200 . 5.200 4.927 4.066 5.280 0.080 1 0 "[ . 1]" 1 222 1 47 LYS H 1 47 LYS QB 2.800 . 3.400 3.357 2.635 3.594 0.194 6 0 "[ . 1]" 1 223 1 47 LYS H 1 47 LYS QG 4.200 . 5.200 2.903 2.728 3.242 . 0 0 "[ . 1]" 1 224 1 47 LYS H 1 47 LYS QG 4.200 . 5.200 2.892 2.723 3.217 . 0 0 "[ . 1]" 1 225 1 47 LYS H 1 48 ARG H 4.200 . 5.200 2.301 1.578 3.167 0.222 10 0 "[ . 1]" 1 226 1 47 LYS H 1 48 ARG QB 2.800 . 3.400 3.597 3.343 3.828 0.428 4 0 "[ . 1]" 1 227 1 47 LYS QB 1 49 ARG H 3.500 . 4.200 4.030 2.910 4.748 0.548 3 2 "[ + . -1]" 1 228 1 47 LYS QG 1 48 ARG H 4.200 . 5.200 2.692 1.535 4.674 0.265 8 0 "[ . 1]" 1 229 1 48 ARG H 1 48 ARG HA 2.800 . 3.400 2.457 2.162 2.838 . 0 0 "[ . 1]" 1 230 1 48 ARG H 1 48 ARG QB 2.800 . 3.400 2.657 2.097 3.163 . 0 0 "[ . 1]" 1 231 1 48 ARG H 1 48 ARG QB 2.800 . 3.400 2.630 2.095 3.035 . 0 0 "[ . 1]" 1 232 1 48 ARG H 1 48 ARG QG 4.200 . 5.200 3.933 3.312 4.362 . 0 0 "[ . 1]" 1 233 1 48 ARG QB 1 49 ARG H 2.800 . 3.400 3.068 2.326 3.447 0.047 10 0 "[ . 1]" 1 234 1 48 ARG QG 1 49 ARG H 4.200 . 5.200 3.347 2.306 4.001 . 0 0 "[ . 1]" 1 235 1 48 ARG QG 1 50 ARG H 2.800 . 3.400 2.659 1.875 4.170 0.770 9 1 "[ . +1]" 1 236 1 49 ARG H 1 49 ARG HA 2.800 . 3.400 2.609 2.158 2.997 . 0 0 "[ . 1]" 1 237 1 49 ARG H 1 50 ARG H 3.500 . 4.200 3.374 2.574 4.457 0.257 9 0 "[ . 1]" 1 238 1 49 ARG H 1 50 ARG QD 4.200 . 5.200 4.924 4.298 5.443 0.243 10 0 "[ . 1]" 1 239 1 50 ARG H 1 50 ARG HA 2.800 . 3.400 2.721 2.221 2.965 . 0 0 "[ . 1]" 1 240 1 50 ARG H 1 50 ARG QB 2.800 . 3.400 2.845 2.204 3.374 . 0 0 "[ . 1]" 1 241 1 50 ARG H 1 50 ARG QD 4.200 . 5.200 3.619 1.848 4.630 . 0 0 "[ . 1]" 1 242 1 50 ARG QG 1 51 GLN H 4.200 . 5.200 4.129 3.713 4.527 . 0 0 "[ . 1]" 1 243 1 51 GLN H 1 51 GLN HA 2.800 . 3.400 2.583 2.199 3.000 . 0 0 "[ . 1]" 1 244 1 51 GLN H 1 51 GLN QG 4.200 . 5.200 3.543 2.686 4.591 . 0 0 "[ . 1]" 1 245 1 51 GLN H 1 54 GLN QB 2.800 . 3.400 3.351 2.931 3.551 0.151 5 0 "[ . 1]" 1 246 1 51 GLN HA 1 52 HIS H 2.800 . 3.400 2.608 2.169 3.338 . 0 0 "[ . 1]" 1 247 1 51 GLN QG 1 52 HIS H 4.200 . 5.200 3.836 2.762 4.526 . 0 0 "[ . 1]" 1 248 1 52 HIS H 1 52 HIS QB 2.800 . 3.400 3.215 2.365 3.505 0.105 5 0 "[ . 1]" 1 249 1 52 HIS H 1 55 LEU QB 2.800 . 3.400 3.172 2.438 4.210 0.810 2 1 "[ + . 1]" 1 250 1 52 HIS QB 1 54 GLN H 4.200 . 5.200 4.410 3.909 4.722 . 0 0 "[ . 1]" 1 251 1 53 GLY H 1 53 GLY HA3 2.800 . 3.400 2.352 2.178 2.946 . 0 0 "[ . 1]" 1 252 1 53 GLY H 1 54 GLN H 4.200 . 5.200 3.070 2.624 3.425 . 0 0 "[ . 1]" 1 253 1 53 GLY HA3 1 54 GLN H 4.200 . 5.200 3.368 3.149 3.545 . 0 0 "[ . 1]" 1 254 1 54 GLN H 1 54 GLN QG 4.200 . 5.200 4.033 2.512 4.462 . 0 0 "[ . 1]" 1 255 1 54 GLN H 1 56 TRP H 4.200 . 5.200 3.501 3.180 3.905 . 0 0 "[ . 1]" 1 256 1 54 GLN H 1 55 LEU QB 4.200 . 5.200 3.107 2.765 3.295 . 0 0 "[ . 1]" 1 257 1 54 GLN HA 1 55 LEU H 2.800 . 3.400 3.129 2.882 3.431 0.031 2 0 "[ . 1]" 1 258 1 54 GLN QB 1 56 TRP H 4.200 . 5.200 4.773 3.995 5.152 . 0 0 "[ . 1]" 1 259 1 54 GLN QG 1 55 LEU H 4.200 . 5.200 4.451 3.328 4.893 . 0 0 "[ . 1]" 1 260 1 54 GLN QG 1 56 TRP H 4.200 . 5.200 4.438 3.608 5.323 0.123 9 0 "[ . 1]" 1 261 1 55 LEU H 1 55 LEU QB 3.500 . 4.200 2.158 1.871 2.376 . 0 0 "[ . 1]" 1 262 1 55 LEU H 1 55 LEU QD 4.200 . 5.200 3.730 3.556 3.899 . 0 0 "[ . 1]" 1 263 1 55 LEU H 1 56 TRP H 4.200 . 5.200 3.574 3.224 3.992 . 0 0 "[ . 1]" 1 264 1 55 LEU H 1 57 PHE H 4.200 . 5.200 4.169 3.875 4.755 . 0 0 "[ . 1]" 1 265 1 55 LEU H 1 59 GLU H 4.200 . 5.200 4.122 3.563 4.783 . 0 0 "[ . 1]" 1 266 1 55 LEU HA 1 56 TRP H 3.500 . 4.200 2.335 2.047 2.704 . 0 0 "[ . 1]" 1 267 1 55 LEU QB 1 59 GLU H 4.200 . 5.200 4.985 4.591 5.309 0.109 3 0 "[ . 1]" 1 268 1 55 LEU QB 1 56 TRP H 4.200 . 5.200 3.933 3.827 3.999 . 0 0 "[ . 1]" 1 269 1 55 LEU QD 1 56 TRP H 4.200 . 5.200 3.646 2.958 4.073 . 0 0 "[ . 1]" 1 270 1 55 LEU QD 1 57 PHE H 4.200 . 5.200 4.497 4.105 4.768 . 0 0 "[ . 1]" 1 271 1 56 TRP H 1 57 PHE H 4.200 . 5.200 3.544 3.371 3.763 . 0 0 "[ . 1]" 1 272 1 56 TRP H 1 58 PRO HA 4.200 . 5.200 5.454 5.137 6.074 0.874 3 1 "[ + . 1]" 1 273 1 56 TRP QB 1 57 PHE H 4.200 . 5.200 2.764 2.332 3.566 . 0 0 "[ . 1]" 1 274 1 57 PHE H 1 58 PRO QD 4.200 . 5.200 4.279 3.974 4.482 . 0 0 "[ . 1]" 1 275 1 57 PHE H 1 59 GLU QB 4.200 . 5.200 5.207 4.808 5.544 0.344 8 0 "[ . 1]" 1 276 1 57 PHE HA 1 59 GLU H 4.200 . 5.200 5.066 4.325 5.770 0.570 8 1 "[ . + 1]" 1 277 1 58 PRO HA 1 59 GLU H 3.500 . 4.200 2.348 1.998 2.760 . 0 0 "[ . 1]" 1 278 1 58 PRO QB 1 59 GLU H 4.200 . 5.200 3.431 2.810 3.729 . 0 0 "[ . 1]" 1 279 1 58 PRO QD 1 59 GLU H 4.200 . 5.200 4.375 3.751 4.889 . 0 0 "[ . 1]" 1 280 1 58 PRO QG 1 59 GLU H 4.200 . 5.200 4.609 4.319 4.798 . 0 0 "[ . 1]" 1 stop_ save_
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