NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
571067 | 2mfa | 19542 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mfa 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 860 _Distance_constraint_stats_list.Viol_count 997 _Distance_constraint_stats_list.Viol_total 2192.144 _Distance_constraint_stats_list.Viol_max 0.951 _Distance_constraint_stats_list.Viol_rms 0.0426 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0064 _Distance_constraint_stats_list.Viol_average_violations_only 0.1099 _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 LEU 3.097 0.172 18 0 "[ . 1 . 2]" 1 2 LYS 1.932 0.129 8 0 "[ . 1 . 2]" 1 3 CYS 0.977 0.126 10 0 "[ . 1 . 2]" 1 4 PHE 9.614 0.472 9 0 "[ . 1 . 2]" 1 5 GLN 5.119 0.330 17 0 "[ . 1 . 2]" 1 6 HIS 0.102 0.060 7 0 "[ . 1 . 2]" 1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 8 LYS 0.042 0.021 7 0 "[ . 1 . 2]" 1 9 VAL 0.047 0.047 1 0 "[ . 1 . 2]" 1 10 VAL 4.381 0.472 9 0 "[ . 1 . 2]" 1 11 THR 0.189 0.043 3 0 "[ . 1 . 2]" 1 12 CYS 1.497 0.127 1 0 "[ . 1 . 2]" 1 13 HIS 12.531 0.479 15 0 "[ . 1 . 2]" 1 14 ARG 8.400 0.479 15 0 "[ . 1 . 2]" 1 15 ASP 4.363 0.282 12 0 "[ . 1 . 2]" 1 16 MET 5.262 0.127 1 0 "[ . 1 . 2]" 1 17 LYS 1.155 0.086 19 0 "[ . 1 . 2]" 1 18 PHE 2.705 0.365 20 0 "[ . 1 . 2]" 1 19 CYS 0.059 0.027 12 0 "[ . 1 . 2]" 1 20 TYR 3.715 0.195 11 0 "[ . 1 . 2]" 1 21 HIS 8.360 0.596 10 6 "[ *-* +* * . 2]" 1 22 ASN 1.447 0.086 16 0 "[ . 1 . 2]" 1 23 THR 8.060 0.429 3 0 "[ . 1 . 2]" 1 24 GLY 2.692 0.290 2 0 "[ . 1 . 2]" 1 25 MET 5.613 0.768 8 5 "[ * *- + 1 . * 2]" 1 26 PRO 5.776 0.768 8 5 "[ * *- + 1 . * 2]" 1 27 PHE 3.999 0.885 2 5 "[ + .* 1 . -* *]" 1 28 ARG 2.294 0.324 11 0 "[ . 1 . 2]" 1 29 ASN 0.649 0.065 15 0 "[ . 1 . 2]" 1 30 LEU 8.303 0.885 2 5 "[ + .* 1 . -* *]" 1 31 LYS 1.010 0.291 5 0 "[ . 1 . 2]" 1 32 LEU 2.623 0.233 9 0 "[ . 1 . 2]" 1 33 ILE 1.918 0.174 10 0 "[ . 1 . 2]" 1 34 LEU 1.283 0.083 8 0 "[ . 1 . 2]" 1 35 GLN 9.245 0.596 10 6 "[ *-* +* * . 2]" 1 36 GLY 0.145 0.105 2 0 "[ . 1 . 2]" 1 37 CYS 0.730 0.172 18 0 "[ . 1 . 2]" 1 38 SER 2.996 0.535 15 3 "[ * . 1 - + 2]" 1 39 SER 0.783 0.095 1 0 "[ . 1 . 2]" 1 40 SER 3.922 0.535 15 3 "[ * . 1 - + 2]" 1 41 CYS 0.912 0.237 1 0 "[ . 1 . 2]" 1 42 SER 2.441 0.261 15 0 "[ . 1 . 2]" 1 43 GLU 1.335 0.121 9 0 "[ . 1 . 2]" 1 44 THR 10.362 0.951 15 7 "[* - . * *1 +** 2]" 1 45 GLU 1.633 0.470 13 0 "[ . 1 . 2]" 1 46 ASN 6.238 0.470 13 0 "[ . 1 . 2]" 1 47 ASN 8.543 0.951 15 7 "[* - . * *1 +** 2]" 1 48 LYS 3.572 0.267 19 0 "[ . 1 . 2]" 1 49 CYS 2.491 0.365 20 0 "[ . 1 . 2]" 1 50 CYS 0.032 0.031 5 0 "[ . 1 . 2]" 1 51 SER 0.439 0.120 16 0 "[ . 1 . 2]" 1 52 THR 5.218 0.309 10 0 "[ . 1 . 2]" 1 53 ASP 5.519 0.309 10 0 "[ . 1 . 2]" 1 54 ARG 2.116 0.098 18 0 "[ . 1 . 2]" 1 55 CYS 0.135 0.030 13 0 "[ . 1 . 2]" 1 56 ASN 2.954 0.291 13 0 "[ . 1 . 2]" 1 57 LYS 6.151 0.280 10 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 22 ASN H 1 22 ASN HB2 3.620 . 3.620 2.808 2.574 2.963 . 0 0 "[ . 1 . 2]" 1 2 1 4 PHE H 1 4 PHE HB3 3.750 . 3.750 3.627 3.590 3.675 . 0 0 "[ . 1 . 2]" 1 3 1 4 PHE H 1 4 PHE HB2 3.750 . 3.750 2.508 2.458 2.588 . 0 0 "[ . 1 . 2]" 1 4 1 5 GLN H 1 5 GLN HB2 3.540 . 3.540 2.690 2.434 2.812 . 0 0 "[ . 1 . 2]" 1 5 1 5 GLN H 1 5 GLN QG 4.790 . 4.790 3.980 2.615 4.188 . 0 0 "[ . 1 . 2]" 1 6 1 19 CYS H 1 19 CYS HB2 3.640 . 3.640 2.548 2.474 2.685 . 0 0 "[ . 1 . 2]" 1 7 1 18 PHE HB3 1 19 CYS H 3.910 . 3.910 2.972 2.712 3.440 . 0 0 "[ . 1 . 2]" 1 8 1 51 SER H 1 51 SER QB 3.370 . 3.370 2.843 2.328 3.123 . 0 0 "[ . 1 . 2]" 1 9 1 39 SER H 1 39 SER HB3 4.200 . 4.200 2.847 2.351 3.555 . 0 0 "[ . 1 . 2]" 1 10 1 38 SER HB2 1 39 SER H 4.210 . 4.210 3.895 3.768 4.093 . 0 0 "[ . 1 . 2]" 1 11 1 39 SER H 1 39 SER HB2 4.200 . 4.200 2.545 2.407 2.685 . 0 0 "[ . 1 . 2]" 1 12 1 44 THR H 1 44 THR HB 3.580 . 3.580 3.596 2.774 3.817 0.237 18 0 "[ . 1 . 2]" 1 13 1 12 CYS H 1 12 CYS HB3 3.910 . 3.910 3.545 3.508 3.584 . 0 0 "[ . 1 . 2]" 1 14 1 12 CYS H 1 12 CYS HB2 3.300 . 3.300 2.455 2.382 2.548 . 0 0 "[ . 1 . 2]" 1 15 1 4 PHE HA 1 10 VAL H 3.720 . 3.720 3.368 3.182 3.575 . 0 0 "[ . 1 . 2]" 1 16 1 10 VAL H 1 10 VAL HB 3.870 . 3.870 3.819 3.776 3.861 . 0 0 "[ . 1 . 2]" 1 17 1 10 VAL H 1 10 VAL MG2 3.180 . 3.180 2.251 2.143 2.353 . 0 0 "[ . 1 . 2]" 1 18 1 10 VAL H 1 10 VAL MG1 3.630 . 3.630 2.830 2.623 3.013 . 0 0 "[ . 1 . 2]" 1 19 1 15 ASP H 1 15 ASP HB2 3.680 . 3.680 2.504 2.400 2.599 . 0 0 "[ . 1 . 2]" 1 20 1 15 ASP H 1 15 ASP HB3 3.680 . 3.680 3.637 3.589 3.702 0.022 8 0 "[ . 1 . 2]" 1 21 1 49 CYS H 1 49 CYS QB 3.340 . 3.340 2.813 2.519 3.293 . 0 0 "[ . 1 . 2]" 1 22 1 43 GLU H 1 43 GLU QG . . 3.350 2.215 1.826 2.766 . 0 0 "[ . 1 . 2]" 1 23 1 56 ASN H 1 56 ASN HB3 4.040 . 4.040 2.777 2.663 2.871 . 0 0 "[ . 1 . 2]" 1 24 1 43 GLU H 1 43 GLU QB 2.840 . 2.840 2.562 2.341 2.894 0.054 2 0 "[ . 1 . 2]" 1 25 1 6 HIS H 1 6 HIS HB3 4.160 . 4.160 3.249 2.494 3.755 . 0 0 "[ . 1 . 2]" 1 26 1 21 HIS H 1 21 HIS HB2 3.920 . 3.920 3.159 2.938 3.292 . 0 0 "[ . 1 . 2]" 1 27 1 56 ASN H 1 56 ASN HB2 4.040 . 4.040 3.700 3.641 3.738 . 0 0 "[ . 1 . 2]" 1 28 1 23 THR H 1 23 THR HB 4.030 . 4.030 3.356 2.807 3.643 . 0 0 "[ . 1 . 2]" 1 29 1 9 VAL H 1 9 VAL MG1 3.990 . 3.990 3.579 1.959 3.775 . 0 0 "[ . 1 . 2]" 1 30 1 23 THR H 1 23 THR MG 3.900 . 3.900 2.314 1.914 2.665 . 0 0 "[ . 1 . 2]" 1 31 1 11 THR H 1 11 THR MG 3.920 . 3.920 3.751 3.708 3.779 . 0 0 "[ . 1 . 2]" 1 32 1 9 VAL H 1 9 VAL HB 2.980 . 2.980 2.582 2.482 2.858 . 0 0 "[ . 1 . 2]" 1 33 1 37 CYS H 1 37 CYS HB2 3.270 . 3.270 2.690 2.580 2.826 . 0 0 "[ . 1 . 2]" 1 34 1 37 CYS H 1 37 CYS HB3 3.820 . 3.820 3.752 3.658 3.835 0.015 17 0 "[ . 1 . 2]" 1 35 1 42 SER H 1 42 SER HB2 3.460 . 3.460 2.725 2.454 3.449 . 0 0 "[ . 1 . 2]" 1 36 1 42 SER H 1 42 SER HB3 3.460 . 3.460 3.133 2.417 3.721 0.261 15 0 "[ . 1 . 2]" 1 37 1 11 THR H 1 11 THR HB 3.360 . 3.360 2.523 2.408 2.609 . 0 0 "[ . 1 . 2]" 1 38 1 2 LYS H 1 53 ASP HA 3.850 . 3.850 3.066 2.554 3.296 . 0 0 "[ . 1 . 2]" 1 39 1 18 PHE H 1 18 PHE HB2 3.530 . 3.530 2.722 2.667 2.802 . 0 0 "[ . 1 . 2]" 1 40 1 18 PHE H 1 18 PHE HB3 4.020 . 4.020 3.802 3.765 3.848 . 0 0 "[ . 1 . 2]" 1 41 1 31 LYS H 1 31 LYS HG3 4.950 . 4.950 3.714 2.484 4.512 . 0 0 "[ . 1 . 2]" 1 42 1 31 LYS H 1 31 LYS HG2 4.950 . 4.950 3.835 2.032 4.938 . 0 0 "[ . 1 . 2]" 1 43 1 31 LYS H 1 31 LYS QD 4.280 . 4.280 4.062 2.002 4.571 0.291 5 0 "[ . 1 . 2]" 1 44 1 33 ILE H 1 33 ILE HB 3.190 . 3.190 2.637 2.332 3.213 0.023 12 0 "[ . 1 . 2]" 1 45 1 31 LYS H 1 31 LYS QB 3.680 . 3.680 2.502 2.233 3.203 . 0 0 "[ . 1 . 2]" 1 46 1 2 LYS H 1 2 LYS HG3 4.140 . 4.140 2.913 2.444 3.090 . 0 0 "[ . 1 . 2]" 1 47 1 3 CYS H 1 3 CYS HB2 3.660 . 3.660 2.807 2.692 2.928 . 0 0 "[ . 1 . 2]" 1 48 1 25 MET H 1 25 MET HG3 4.100 . 4.100 3.039 2.332 4.143 0.043 3 0 "[ . 1 . 2]" 1 49 1 25 MET H 1 25 MET HB3 3.710 . 3.710 3.606 2.793 3.772 0.062 10 0 "[ . 1 . 2]" 1 50 1 25 MET H 1 25 MET HB2 3.710 . 3.710 2.554 2.393 3.637 . 0 0 "[ . 1 . 2]" 1 51 1 25 MET H 1 25 MET HG2 4.100 . 4.100 3.571 1.977 4.096 . 0 0 "[ . 1 . 2]" 1 52 1 29 ASN H 1 29 ASN QB 3.310 . 3.310 3.287 3.020 3.375 0.065 15 0 "[ . 1 . 2]" 1 53 1 41 CYS H 1 41 CYS HB3 3.890 . 3.890 2.592 2.369 2.821 . 0 0 "[ . 1 . 2]" 1 54 1 41 CYS H 1 41 CYS HB2 3.890 . 3.890 3.059 2.577 3.432 . 0 0 "[ . 1 . 2]" 1 55 1 33 ILE H 1 33 ILE MD 4.430 . 4.430 3.986 3.622 4.400 . 0 0 "[ . 1 . 2]" 1 56 1 30 LEU H 1 30 LEU QD 4.820 . 4.820 3.958 3.769 4.086 . 0 0 "[ . 1 . 2]" 1 57 1 30 LEU QD 1 32 LEU H 5.020 . 5.020 3.593 2.619 4.157 . 0 0 "[ . 1 . 2]" 1 58 1 32 LEU H 1 32 LEU QB 3.050 . 3.050 2.361 2.216 2.888 . 0 0 "[ . 1 . 2]" 1 59 1 30 LEU H 1 30 LEU HB3 3.630 . 3.630 2.714 2.555 2.996 . 0 0 "[ . 1 . 2]" 1 60 1 30 LEU H 1 30 LEU HB2 3.630 . 3.630 3.174 2.606 3.423 . 0 0 "[ . 1 . 2]" 1 61 1 46 ASN H 1 46 ASN HB3 3.590 . 3.590 2.490 2.325 2.649 . 0 0 "[ . 1 . 2]" 1 62 1 46 ASN H 1 46 ASN HB2 3.590 . 3.590 2.606 2.464 2.810 . 0 0 "[ . 1 . 2]" 1 63 1 27 PHE H 1 27 PHE HB2 3.580 . 3.580 2.570 2.455 2.694 . 0 0 "[ . 1 . 2]" 1 64 1 40 SER H 1 40 SER QB 3.590 . 3.590 2.741 2.465 3.237 . 0 0 "[ . 1 . 2]" 1 65 1 47 ASN H 1 47 ASN HB3 3.970 . 3.970 2.455 2.312 2.537 . 0 0 "[ . 1 . 2]" 1 66 1 47 ASN H 1 47 ASN HB2 3.970 . 3.970 2.978 2.836 3.210 . 0 0 "[ . 1 . 2]" 1 67 1 16 MET H 1 16 MET HB2 3.400 . 3.400 2.302 2.178 2.381 . 0 0 "[ . 1 . 2]" 1 68 1 16 MET H 1 16 MET QG 4.130 . 4.130 3.464 2.764 3.682 . 0 0 "[ . 1 . 2]" 1 69 1 16 MET H 1 16 MET HB3 3.550 . 3.550 3.559 3.515 3.597 0.047 12 0 "[ . 1 . 2]" 1 70 1 17 LYS H 1 17 LYS HB3 3.630 . 3.630 3.327 2.368 3.648 0.018 11 0 "[ . 1 . 2]" 1 71 1 17 LYS H 1 17 LYS HB2 3.630 . 3.630 2.510 2.353 2.877 . 0 0 "[ . 1 . 2]" 1 72 1 17 LYS H 1 17 LYS QD 4.760 . 4.760 3.952 2.339 4.506 . 0 0 "[ . 1 . 2]" 1 73 1 17 LYS H 1 17 LYS QG 4.390 . 4.390 2.928 2.245 4.022 . 0 0 "[ . 1 . 2]" 1 74 1 8 LYS H 1 8 LYS QG 3.690 . 3.690 2.580 1.980 3.711 0.021 7 0 "[ . 1 . 2]" 1 75 1 8 LYS H 1 8 LYS HB3 3.740 . 3.740 3.464 2.730 3.687 . 0 0 "[ . 1 . 2]" 1 76 1 8 LYS H 1 8 LYS HB2 3.740 . 3.740 2.707 2.405 3.659 . 0 0 "[ . 1 . 2]" 1 77 1 5 GLN HA 1 5 GLN HE21 4.590 . 4.590 4.503 4.208 4.608 0.018 8 0 "[ . 1 . 2]" 1 78 1 14 ARG HA 1 14 ARG QD 4.770 . 4.770 3.830 1.944 4.516 . 0 0 "[ . 1 . 2]" 1 79 1 45 GLU HA 1 45 GLU QG 3.730 . 3.730 2.711 2.407 3.577 . 0 0 "[ . 1 . 2]" 1 80 1 4 PHE HB3 1 9 VAL HA 5.450 . 5.450 4.673 4.187 4.922 . 0 0 "[ . 1 . 2]" 1 81 1 9 VAL HA 1 9 VAL MG1 3.320 . 3.320 2.457 2.295 3.230 . 0 0 "[ . 1 . 2]" 1 82 1 9 VAL HA 1 9 VAL MG2 3.320 . 3.320 2.447 2.377 2.559 . 0 0 "[ . 1 . 2]" 1 83 1 33 ILE HA 1 33 ILE MD 3.340 . 3.340 1.984 1.880 2.194 . 0 0 "[ . 1 . 2]" 1 84 1 23 THR HA 1 23 THR MG 3.410 . 3.410 2.763 2.237 3.263 . 0 0 "[ . 1 . 2]" 1 85 1 11 THR HA 1 11 THR MG 3.250 . 3.250 2.348 2.276 2.445 . 0 0 "[ . 1 . 2]" 1 86 1 44 THR HA 1 44 THR MG 3.220 . 3.220 2.545 2.213 3.240 0.020 19 0 "[ . 1 . 2]" 1 87 1 5 GLN HA 1 5 GLN QG 3.410 . 3.410 2.486 2.371 2.581 . 0 0 "[ . 1 . 2]" 1 88 1 16 MET HB3 1 38 SER HA 4.990 . 4.990 4.535 4.265 4.992 0.002 11 0 "[ . 1 . 2]" 1 89 1 19 CYS HB2 1 56 ASN HA 5.500 . 5.500 4.912 4.010 5.518 0.018 1 0 "[ . 1 . 2]" 1 90 1 3 CYS HB3 1 56 ASN HA 5.500 . 5.500 5.547 5.503 5.626 0.126 10 0 "[ . 1 . 2]" 1 91 1 22 ASN HB3 1 34 LEU HA 4.280 . 4.280 4.295 4.102 4.353 0.073 9 0 "[ . 1 . 2]" 1 92 1 14 ARG HA 1 14 ARG QG 3.680 . 3.680 2.841 2.345 3.350 . 0 0 "[ . 1 . 2]" 1 93 1 17 LYS HA 1 17 LYS QG 3.640 . 3.640 2.471 2.388 2.569 . 0 0 "[ . 1 . 2]" 1 94 1 21 HIS H 1 21 HIS HB3 3.210 . 3.210 2.622 2.461 2.766 . 0 0 "[ . 1 . 2]" 1 95 1 52 THR H 1 52 THR MG 3.990 . 3.990 3.793 2.537 3.991 0.001 15 0 "[ . 1 . 2]" 1 96 1 50 CYS HA 1 51 SER H 3.020 . 3.020 2.379 2.310 2.478 . 0 0 "[ . 1 . 2]" 1 97 1 38 SER HA 1 39 SER H 2.950 . 2.950 2.272 2.146 2.339 . 0 0 "[ . 1 . 2]" 1 98 1 38 SER HB3 1 39 SER H 4.210 . 4.210 3.761 3.529 3.990 . 0 0 "[ . 1 . 2]" 1 99 1 41 CYS HA 1 42 SER H 2.760 . 2.760 2.206 2.107 2.459 . 0 0 "[ . 1 . 2]" 1 100 1 37 CYS HA 1 38 SER H 3.080 . 3.080 2.228 2.157 2.297 . 0 0 "[ . 1 . 2]" 1 101 1 37 CYS HB2 1 38 SER H 4.100 . 4.100 4.000 3.833 4.100 . 0 0 "[ . 1 . 2]" 1 102 1 49 CYS QB 1 50 CYS H 3.600 . 3.600 3.051 2.681 3.357 . 0 0 "[ . 1 . 2]" 1 103 1 49 CYS HA 1 50 CYS H 2.970 . 2.970 2.145 2.098 2.244 . 0 0 "[ . 1 . 2]" 1 104 1 34 LEU H 1 34 LEU QD 3.990 . 3.990 3.276 2.344 3.685 . 0 0 "[ . 1 . 2]" 1 105 1 5 GLN H 1 5 GLN HB3 3.540 . 3.540 2.602 2.405 3.643 0.103 19 0 "[ . 1 . 2]" 1 106 1 44 THR H 1 44 THR MG 3.800 . 3.800 2.931 1.931 3.499 . 0 0 "[ . 1 . 2]" 1 107 1 23 THR HB 1 24 GLY H 4.040 . 4.040 3.736 2.297 4.286 0.246 13 0 "[ . 1 . 2]" 1 108 1 23 THR MG 1 24 GLY H 3.830 . 3.830 3.568 2.696 4.120 0.290 2 0 "[ . 1 . 2]" 1 109 1 38 SER HB2 1 40 SER H 4.420 . 4.420 4.435 3.954 4.955 0.535 15 3 "[ * . 1 - + 2]" 1 110 1 40 SER HA 1 41 CYS H 2.990 . 2.990 2.486 2.105 2.819 . 0 0 "[ . 1 . 2]" 1 111 1 40 SER QB 1 41 CYS H 3.360 . 3.360 2.674 2.009 3.597 0.237 1 0 "[ . 1 . 2]" 1 112 1 10 VAL MG1 1 11 THR H 4.030 . 4.030 3.826 3.695 3.934 . 0 0 "[ . 1 . 2]" 1 113 1 10 VAL MG2 1 11 THR H 3.730 . 3.730 3.498 3.361 3.602 . 0 0 "[ . 1 . 2]" 1 114 1 10 VAL HA 1 11 THR H 2.860 . 2.860 2.290 2.254 2.330 . 0 0 "[ . 1 . 2]" 1 115 1 30 LEU H 1 30 LEU HG 5.390 . 5.390 4.505 4.318 4.934 . 0 0 "[ . 1 . 2]" 1 116 1 30 LEU HG 1 32 LEU H 5.500 . 5.500 3.676 2.733 5.522 0.022 4 0 "[ . 1 . 2]" 1 117 1 51 SER QB 1 52 THR H 4.570 . 4.570 3.995 3.789 4.073 . 0 0 "[ . 1 . 2]" 1 118 1 11 THR MG 1 12 CYS H 3.250 . 3.250 3.017 2.706 3.253 0.003 9 0 "[ . 1 . 2]" 1 119 1 11 THR HA 1 12 CYS H 2.860 . 2.860 2.134 2.077 2.176 . 0 0 "[ . 1 . 2]" 1 120 1 11 THR HB 1 12 CYS H 4.600 . 4.600 4.279 4.109 4.371 . 0 0 "[ . 1 . 2]" 1 121 1 24 GLY HA3 1 25 MET H 3.530 . 3.530 2.379 2.072 3.083 . 0 0 "[ . 1 . 2]" 1 122 1 24 GLY HA2 1 25 MET H 3.530 . 3.530 2.846 2.061 3.408 . 0 0 "[ . 1 . 2]" 1 123 1 51 SER H 1 52 THR H 3.390 . 3.390 2.897 2.457 3.400 0.010 4 0 "[ . 1 . 2]" 1 124 1 37 CYS H 1 38 SER H 5.230 . 5.230 4.333 4.252 4.417 . 0 0 "[ . 1 . 2]" 1 125 1 11 THR H 1 12 CYS H 5.320 . 5.320 4.330 4.162 4.487 . 0 0 "[ . 1 . 2]" 1 126 1 10 VAL H 1 11 THR H 4.550 . 4.550 4.397 4.339 4.463 . 0 0 "[ . 1 . 2]" 1 127 1 20 TYR H 1 50 CYS H 5.500 . 5.500 4.986 4.856 5.214 . 0 0 "[ . 1 . 2]" 1 128 1 49 CYS H 1 50 CYS H 5.500 . 5.500 4.313 4.038 4.442 . 0 0 "[ . 1 . 2]" 1 129 1 39 SER H 1 40 SER H 3.300 . 3.300 2.371 2.140 2.658 . 0 0 "[ . 1 . 2]" 1 130 1 45 GLU H 1 45 GLU QG 4.040 . 4.040 3.091 2.043 4.068 0.028 1 0 "[ . 1 . 2]" 1 131 1 30 LEU HA 1 30 LEU QD 3.660 . 3.660 2.283 2.084 3.127 . 0 0 "[ . 1 . 2]" 1 132 1 28 ARG H 1 28 ARG HG2 4.610 . 4.610 2.853 1.988 3.821 . 0 0 "[ . 1 . 2]" 1 133 1 42 SER HA 1 43 GLU H 3.370 . 3.370 2.202 2.036 2.551 . 0 0 "[ . 1 . 2]" 1 134 1 42 SER HB3 1 43 GLU H 4.460 . 4.460 3.924 3.570 4.279 . 0 0 "[ . 1 . 2]" 1 135 1 42 SER HB2 1 43 GLU H 4.460 . 4.460 4.037 2.357 4.401 . 0 0 "[ . 1 . 2]" 1 136 1 43 GLU QB 1 44 THR H 4.230 . 4.230 3.541 3.183 4.031 . 0 0 "[ . 1 . 2]" 1 137 1 43 GLU QG 1 44 THR H 4.190 . 4.190 4.068 2.495 4.311 0.121 9 0 "[ . 1 . 2]" 1 138 1 22 ASN HA 1 23 THR H 2.830 . 2.830 2.105 2.002 2.195 . 0 0 "[ . 1 . 2]" 1 139 1 22 ASN H 1 22 ASN HB3 3.700 . 3.700 2.512 2.347 2.638 . 0 0 "[ . 1 . 2]" 1 140 1 21 HIS HB3 1 22 ASN H 4.630 . 4.630 4.412 4.257 4.511 . 0 0 "[ . 1 . 2]" 1 141 1 20 TYR HA 1 21 HIS H 2.990 . 2.990 2.137 2.042 2.226 . 0 0 "[ . 1 . 2]" 1 142 1 16 MET HA 1 17 LYS H 3.020 . 3.020 2.038 1.978 2.097 . 0 0 "[ . 1 . 2]" 1 143 1 17 LYS HA 1 18 PHE H 3.490 . 3.490 3.404 3.296 3.480 . 0 0 "[ . 1 . 2]" 1 144 1 18 PHE HA 1 19 CYS H 3.050 . 3.050 2.178 2.115 2.238 . 0 0 "[ . 1 . 2]" 1 145 1 19 CYS HA 1 20 TYR H 3.110 . 3.110 2.292 2.172 2.364 . 0 0 "[ . 1 . 2]" 1 146 1 18 PHE HB2 1 19 CYS H 4.270 . 4.270 3.923 3.687 4.224 . 0 0 "[ . 1 . 2]" 1 147 1 13 HIS H 1 13 HIS HB3 4.040 . 4.040 2.724 2.517 2.841 . 0 0 "[ . 1 . 2]" 1 148 1 13 HIS H 1 13 HIS HB2 3.740 . 3.740 2.374 2.225 2.467 . 0 0 "[ . 1 . 2]" 1 149 1 12 CYS HA 1 13 HIS H 2.980 . 2.980 2.313 2.185 2.425 . 0 0 "[ . 1 . 2]" 1 150 1 8 LYS HA 1 9 VAL H 3.130 . 3.130 2.334 2.223 2.424 . 0 0 "[ . 1 . 2]" 1 151 1 9 VAL HA 1 10 VAL H 2.770 . 2.770 2.142 2.013 2.192 . 0 0 "[ . 1 . 2]" 1 152 1 14 ARG HA 1 15 ASP H 3.530 . 3.530 3.378 3.220 3.507 . 0 0 "[ . 1 . 2]" 1 153 1 13 HIS HA 1 14 ARG H 2.920 . 2.920 2.432 2.290 2.586 . 0 0 "[ . 1 . 2]" 1 154 1 14 ARG H 1 14 ARG QB 2.950 . 2.950 2.483 2.344 2.750 . 0 0 "[ . 1 . 2]" 1 155 1 14 ARG H 1 14 ARG QG 3.480 . 3.480 2.196 1.789 2.586 . 0 0 "[ . 1 . 2]" 1 156 1 13 HIS HB3 1 14 ARG H 4.140 . 4.140 3.312 3.067 3.580 . 0 0 "[ . 1 . 2]" 1 157 1 13 HIS HB2 1 14 ARG H 3.470 . 3.470 3.888 3.776 3.949 0.479 15 0 "[ . 1 . 2]" 1 158 1 9 VAL MG1 1 10 VAL H 4.460 . 4.460 3.088 2.587 4.221 . 0 0 "[ . 1 . 2]" 1 159 1 52 THR MG 1 53 ASP H 3.300 . 3.300 2.272 1.955 3.301 0.001 11 0 "[ . 1 . 2]" 1 160 1 2 LYS HA 1 3 CYS H 3.020 . 3.020 2.119 2.049 2.194 . 0 0 "[ . 1 . 2]" 1 161 1 3 CYS HB2 1 4 PHE H 3.920 . 3.920 3.514 3.330 3.670 . 0 0 "[ . 1 . 2]" 1 162 1 3 CYS HB3 1 4 PHE H 3.470 . 3.470 2.375 2.240 2.593 . 0 0 "[ . 1 . 2]" 1 163 1 3 CYS HA 1 4 PHE H 3.170 . 3.170 2.478 2.433 2.508 . 0 0 "[ . 1 . 2]" 1 164 1 4 PHE HA 1 5 GLN H 2.870 . 2.870 2.325 2.233 2.421 . 0 0 "[ . 1 . 2]" 1 165 1 20 TYR H 1 20 TYR HB2 3.710 . 3.710 3.853 3.766 3.905 0.195 11 0 "[ . 1 . 2]" 1 166 1 19 CYS HB3 1 20 TYR H 3.760 . 3.760 3.125 2.911 3.417 . 0 0 "[ . 1 . 2]" 1 167 1 45 GLU H 1 45 GLU QB 3.410 . 3.410 2.414 2.209 2.798 . 0 0 "[ . 1 . 2]" 1 168 1 48 LYS HA 1 49 CYS H 3.010 . 3.010 2.216 2.131 2.332 . 0 0 "[ . 1 . 2]" 1 169 1 47 ASN HA 1 48 LYS H 2.890 . 2.890 2.051 2.017 2.104 . 0 0 "[ . 1 . 2]" 1 170 1 44 THR HA 1 45 GLU H 3.290 . 3.290 2.508 2.200 2.773 . 0 0 "[ . 1 . 2]" 1 171 1 44 THR HB 1 45 GLU H 3.950 . 3.950 2.715 2.007 3.959 0.009 10 0 "[ . 1 . 2]" 1 172 1 12 CYS HB3 1 13 HIS H 3.360 . 3.360 2.879 2.562 3.235 . 0 0 "[ . 1 . 2]" 1 173 1 12 CYS HB2 1 13 HIS H 4.250 . 4.250 3.827 3.534 4.011 . 0 0 "[ . 1 . 2]" 1 174 1 13 HIS H 1 16 MET QG 4.600 . 4.600 3.404 2.810 3.937 . 0 0 "[ . 1 . 2]" 1 175 1 6 HIS HA 1 7 GLY H 3.380 . 3.380 3.040 2.914 3.243 . 0 0 "[ . 1 . 2]" 1 176 1 5 GLN QG 1 6 HIS H 4.270 . 4.270 3.742 3.504 4.330 0.060 7 0 "[ . 1 . 2]" 1 177 1 5 GLN HB2 1 6 HIS H 4.000 . 4.000 3.834 2.639 4.008 0.008 9 0 "[ . 1 . 2]" 1 178 1 5 GLN HB3 1 6 HIS H 4.000 . 4.000 2.685 2.553 3.476 . 0 0 "[ . 1 . 2]" 1 179 1 5 GLN H 1 6 HIS H 4.980 . 4.980 2.486 2.287 2.680 . 0 0 "[ . 1 . 2]" 1 180 1 5 GLN H 1 7 GLY H 4.680 . 4.680 3.634 3.345 3.816 . 0 0 "[ . 1 . 2]" 1 181 1 6 HIS H 1 8 LYS H 5.500 . 5.500 3.025 2.607 3.464 . 0 0 "[ . 1 . 2]" 1 182 1 7 GLY H 1 8 LYS H 3.760 . 3.760 2.642 2.296 3.018 . 0 0 "[ . 1 . 2]" 1 183 1 30 LEU H 1 31 LYS H 4.490 . 4.490 3.871 3.354 4.236 . 0 0 "[ . 1 . 2]" 1 184 1 31 LYS H 1 32 LEU H 4.860 . 4.860 3.963 3.555 4.201 . 0 0 "[ . 1 . 2]" 1 185 1 10 VAL HB 1 11 THR H 3.020 . 3.020 2.667 2.568 2.726 . 0 0 "[ . 1 . 2]" 1 186 1 48 LYS H 1 48 LYS HG3 4.280 . 4.280 3.116 2.200 4.543 0.263 7 0 "[ . 1 . 2]" 1 187 1 48 LYS H 1 48 LYS HG2 4.280 . 4.280 3.473 2.434 4.374 0.094 7 0 "[ . 1 . 2]" 1 188 1 34 LEU H 1 34 LEU QB 3.540 . 3.540 2.520 2.403 2.776 . 0 0 "[ . 1 . 2]" 1 189 1 4 PHE HA 1 4 PHE QE 4.660 . 4.660 4.679 4.639 4.703 0.043 18 0 "[ . 1 . 2]" 1 190 1 4 PHE HA 1 4 PHE QD 3.390 . 3.390 2.853 2.687 3.038 . 0 0 "[ . 1 . 2]" 1 191 1 4 PHE H 1 4 PHE QE 5.060 . 5.060 4.376 4.201 4.622 . 0 0 "[ . 1 . 2]" 1 192 1 4 PHE H 1 4 PHE QD 3.590 . 3.590 2.497 2.238 2.869 . 0 0 "[ . 1 . 2]" 1 193 1 18 PHE HA 1 18 PHE QE 5.500 . 5.500 4.743 4.645 4.814 . 0 0 "[ . 1 . 2]" 1 194 1 18 PHE HA 1 18 PHE QD 3.500 . 3.500 2.949 2.753 3.034 . 0 0 "[ . 1 . 2]" 1 195 1 18 PHE H 1 18 PHE QD 3.750 . 3.750 2.950 2.772 3.166 . 0 0 "[ . 1 . 2]" 1 196 1 18 PHE H 1 18 PHE QE 5.500 . 5.500 4.898 4.755 5.015 . 0 0 "[ . 1 . 2]" 1 197 1 20 TYR H 1 20 TYR QE 4.800 . 4.800 4.402 4.237 4.567 . 0 0 "[ . 1 . 2]" 1 198 1 20 TYR H 1 20 TYR QD 3.620 . 3.620 2.901 2.622 3.092 . 0 0 "[ . 1 . 2]" 1 199 1 22 ASN H 1 34 LEU H 4.560 . 4.560 3.734 3.382 4.200 . 0 0 "[ . 1 . 2]" 1 200 1 20 TYR HA 1 20 TYR QD 3.980 . 3.980 3.772 3.753 3.793 . 0 0 "[ . 1 . 2]" 1 201 1 20 TYR QE 1 22 ASN H 5.500 . 5.500 4.034 3.333 4.991 . 0 0 "[ . 1 . 2]" 1 202 1 22 ASN H 1 22 ASN HD21 4.770 . 4.770 4.594 4.297 4.820 0.050 1 0 "[ . 1 . 2]" 1 203 1 21 HIS HD2 1 22 ASN H 4.540 . 4.540 3.192 2.687 4.032 . 0 0 "[ . 1 . 2]" 1 204 1 22 ASN HA 1 22 ASN HD21 4.250 . 4.250 3.192 1.893 4.034 . 0 0 "[ . 1 . 2]" 1 205 1 22 ASN HA 1 22 ASN HD22 4.950 . 4.950 4.046 3.494 4.466 . 0 0 "[ . 1 . 2]" 1 206 1 20 TYR QE 1 22 ASN HB2 4.500 . 4.500 3.539 2.419 4.506 0.006 19 0 "[ . 1 . 2]" 1 207 1 20 TYR QE 1 22 ASN HB3 5.140 . 5.140 3.616 2.778 5.183 0.043 17 0 "[ . 1 . 2]" 1 208 1 47 ASN H 1 47 ASN HD21 5.500 . 5.500 4.209 4.140 4.293 . 0 0 "[ . 1 . 2]" 1 209 1 46 ASN H 1 47 ASN H 3.300 . 3.300 2.536 2.304 2.853 . 0 0 "[ . 1 . 2]" 1 210 1 5 GLN HA 1 5 GLN HE22 5.500 . 5.500 5.708 4.991 5.830 0.330 17 0 "[ . 1 . 2]" 1 211 1 45 GLU QG 1 46 ASN H 4.050 . 4.050 3.841 2.448 4.520 0.470 13 0 "[ . 1 . 2]" 1 212 1 45 GLU QB 1 46 ASN H 3.580 . 3.580 2.936 2.355 3.622 0.042 16 0 "[ . 1 . 2]" 1 213 1 22 ASN HD22 1 34 LEU QB 5.440 . 5.440 4.420 3.544 5.195 . 0 0 "[ . 1 . 2]" 1 214 1 34 LEU H 1 34 LEU HG 4.400 . 4.400 3.327 2.673 4.235 . 0 0 "[ . 1 . 2]" 1 215 1 4 PHE HA 1 10 VAL MG2 4.440 . 4.440 3.772 3.561 4.128 . 0 0 "[ . 1 . 2]" 1 216 1 25 MET HA 1 26 PRO HD2 3.340 . 3.340 2.354 2.152 2.873 . 0 0 "[ . 1 . 2]" 1 217 1 25 MET HA 1 26 PRO HD3 3.340 . 3.340 2.371 2.071 2.628 . 0 0 "[ . 1 . 2]" 1 218 1 26 PRO HA 1 27 PHE H 3.230 . 3.230 2.123 2.048 2.167 . 0 0 "[ . 1 . 2]" 1 219 1 54 ARG QB 1 55 CYS H 4.110 . 4.110 3.776 3.698 3.830 . 0 0 "[ . 1 . 2]" 1 220 1 26 PRO QG 1 27 PHE H 4.950 . 4.950 4.672 4.221 4.802 . 0 0 "[ . 1 . 2]" 1 221 1 27 PHE HA 1 27 PHE QD 3.540 . 3.540 2.663 2.176 3.141 . 0 0 "[ . 1 . 2]" 1 222 1 27 PHE HB2 1 28 ARG H 4.500 . 4.500 3.993 3.856 4.167 . 0 0 "[ . 1 . 2]" 1 223 1 27 PHE HB3 1 28 ARG H 3.810 . 3.810 2.895 2.787 3.126 . 0 0 "[ . 1 . 2]" 1 224 1 27 PHE HA 1 28 ARG H 3.230 . 3.230 2.193 2.109 2.280 . 0 0 "[ . 1 . 2]" 1 225 1 28 ARG H 1 28 ARG HG3 4.610 . 4.610 2.880 2.119 4.203 . 0 0 "[ . 1 . 2]" 1 226 1 47 ASN H 1 47 ASN HD22 5.500 . 5.500 5.556 5.519 5.602 0.102 19 0 "[ . 1 . 2]" 1 227 1 47 ASN HB2 1 47 ASN HD22 4.060 . 4.060 4.016 3.995 4.050 . 0 0 "[ . 1 . 2]" 1 228 1 47 ASN HB3 1 47 ASN HD22 4.060 . 4.060 3.470 3.443 3.512 . 0 0 "[ . 1 . 2]" 1 229 1 47 ASN H 1 48 LYS H 4.770 . 4.770 4.060 3.810 4.272 . 0 0 "[ . 1 . 2]" 1 230 1 54 ARG QB 1 54 ARG HD2 3.540 . 3.540 2.673 2.256 3.319 . 0 0 "[ . 1 . 2]" 1 231 1 28 ARG HA 1 29 ASN H 3.190 . 3.190 2.120 2.046 2.287 . 0 0 "[ . 1 . 2]" 1 232 1 41 CYS HB3 1 42 SER H 4.420 . 4.420 4.070 3.565 4.425 0.005 18 0 "[ . 1 . 2]" 1 233 1 41 CYS HB2 1 42 SER H 4.420 . 4.420 4.083 3.799 4.439 0.019 12 0 "[ . 1 . 2]" 1 234 1 29 ASN H 1 30 LEU H 3.530 . 3.530 2.603 2.442 2.806 . 0 0 "[ . 1 . 2]" 1 235 1 30 LEU HA 1 31 LYS H 3.230 . 3.230 2.152 2.064 2.311 . 0 0 "[ . 1 . 2]" 1 236 1 31 LYS HA 1 31 LYS QD 4.560 . 4.560 2.991 1.907 4.534 . 0 0 "[ . 1 . 2]" 1 237 1 33 ILE HA 1 34 LEU H 3.030 . 3.030 2.079 1.963 2.163 . 0 0 "[ . 1 . 2]" 1 238 1 20 TYR H 1 56 ASN HD21 5.000 . 5.000 3.496 3.094 4.380 . 0 0 "[ . 1 . 2]" 1 239 1 34 LEU H 1 35 GLN H 4.020 . 4.020 3.341 2.574 3.982 . 0 0 "[ . 1 . 2]" 1 240 1 29 ASN QB 1 30 LEU H 3.980 . 3.980 3.627 3.400 3.805 . 0 0 "[ . 1 . 2]" 1 241 1 29 ASN HA 1 30 LEU H 3.370 . 3.370 3.059 2.911 3.266 . 0 0 "[ . 1 . 2]" 1 242 1 35 GLN HA 1 36 GLY H 3.100 . 3.100 2.139 2.051 2.211 . 0 0 "[ . 1 . 2]" 1 243 1 36 GLY QA 1 37 CYS H 2.780 . 2.780 2.194 2.129 2.252 . 0 0 "[ . 1 . 2]" 1 244 1 35 GLN HG2 1 36 GLY H 5.500 . 5.500 4.586 4.263 5.192 . 0 0 "[ . 1 . 2]" 1 245 1 35 GLN HB2 1 36 GLY H 4.400 . 4.400 4.224 3.674 4.505 0.105 2 0 "[ . 1 . 2]" 1 246 1 34 LEU QB 1 36 GLY H 5.430 . 5.430 4.968 4.109 5.280 . 0 0 "[ . 1 . 2]" 1 247 1 35 GLN HG3 1 36 GLY H 5.500 . 5.500 5.060 4.641 5.223 . 0 0 "[ . 1 . 2]" 1 248 1 35 GLN HB3 1 36 GLY H 4.400 . 4.400 3.594 3.215 4.276 . 0 0 "[ . 1 . 2]" 1 249 1 33 ILE HB 1 33 ILE MD 3.320 . 3.320 3.061 2.341 3.254 . 0 0 "[ . 1 . 2]" 1 250 1 33 ILE H 1 33 ILE QG 4.250 . 4.250 3.258 2.657 4.089 . 0 0 "[ . 1 . 2]" 1 251 1 33 ILE MD 1 34 LEU H 3.920 . 3.920 3.251 2.417 3.670 . 0 0 "[ . 1 . 2]" 1 252 1 30 LEU QD 1 31 LYS H 5.020 . 5.020 2.938 2.264 3.639 . 0 0 "[ . 1 . 2]" 1 253 1 30 LEU HG 1 31 LYS H 4.640 . 4.640 3.742 2.509 4.694 0.054 4 0 "[ . 1 . 2]" 1 254 1 32 LEU QB 1 33 ILE H 3.920 . 3.920 3.739 3.082 3.925 0.005 7 0 "[ . 1 . 2]" 1 255 1 30 LEU HB3 1 31 LYS H 4.760 . 4.760 4.330 3.897 4.484 . 0 0 "[ . 1 . 2]" 1 256 1 30 LEU HB2 1 31 LYS H 4.760 . 4.760 4.368 4.100 4.582 . 0 0 "[ . 1 . 2]" 1 257 1 32 LEU HA 1 33 ILE H 2.890 . 2.890 2.081 1.947 2.153 . 0 0 "[ . 1 . 2]" 1 258 1 31 LYS HA 1 32 LEU H 3.210 . 3.210 2.175 2.078 2.320 . 0 0 "[ . 1 . 2]" 1 259 1 52 THR HA 1 53 ASP H 2.900 . 2.900 2.296 2.233 2.421 . 0 0 "[ . 1 . 2]" 1 260 1 52 THR HB 1 53 ASP H 3.230 . 3.230 3.443 2.716 3.539 0.309 10 0 "[ . 1 . 2]" 1 261 1 53 ASP H 1 53 ASP HB3 3.750 . 3.750 3.002 2.143 3.687 . 0 0 "[ . 1 . 2]" 1 262 1 53 ASP H 1 53 ASP HB2 3.750 . 3.750 3.014 2.456 3.705 . 0 0 "[ . 1 . 2]" 1 263 1 3 CYS HA 1 54 ARG H 3.190 . 3.190 2.597 2.375 2.965 . 0 0 "[ . 1 . 2]" 1 264 1 53 ASP HA 1 54 ARG H 3.340 . 3.340 2.066 2.026 2.117 . 0 0 "[ . 1 . 2]" 1 265 1 54 ARG H 1 54 ARG HG3 3.400 . 3.400 2.902 2.645 3.210 . 0 0 "[ . 1 . 2]" 1 266 1 54 ARG H 1 54 ARG HG2 3.600 . 3.600 3.596 3.466 3.644 0.044 19 0 "[ . 1 . 2]" 1 267 1 54 ARG HA 1 56 ASN H 3.810 . 3.810 3.394 3.203 3.746 . 0 0 "[ . 1 . 2]" 1 268 1 1 LEU HA 1 2 LYS H 3.080 . 3.080 2.090 1.954 2.282 . 0 0 "[ . 1 . 2]" 1 269 1 35 GLN H 1 36 GLY H 4.910 . 4.910 4.198 3.671 4.393 . 0 0 "[ . 1 . 2]" 1 270 1 36 GLY H 1 56 ASN HD22 5.480 . 5.480 4.053 3.654 4.528 . 0 0 "[ . 1 . 2]" 1 271 1 36 GLY H 1 37 CYS H 5.500 . 5.500 4.207 4.032 4.321 . 0 0 "[ . 1 . 2]" 1 272 1 20 TYR H 1 36 GLY H 4.060 . 4.060 2.970 2.743 3.163 . 0 0 "[ . 1 . 2]" 1 273 1 1 LEU QB 1 2 LYS H 4.030 . 4.030 3.107 2.865 3.709 . 0 0 "[ . 1 . 2]" 1 274 1 1 LEU MD1 1 2 LYS H 4.860 . 4.860 4.724 4.509 4.989 0.129 8 0 "[ . 1 . 2]" 1 275 1 3 CYS HB2 1 56 ASN HD22 4.150 . 4.150 3.523 2.897 4.001 . 0 0 "[ . 1 . 2]" 1 276 1 34 LEU HA 1 34 LEU HG 3.330 . 3.330 2.977 2.492 3.239 . 0 0 "[ . 1 . 2]" 1 277 1 48 LYS HA 1 48 LYS HG2 3.790 . 3.790 2.819 2.502 3.304 . 0 0 "[ . 1 . 2]" 1 278 1 48 LYS HA 1 48 LYS HG3 3.790 . 3.790 3.216 2.613 3.789 . 0 0 "[ . 1 . 2]" 1 279 1 3 CYS H 1 3 CYS HB3 3.930 . 3.930 3.851 3.794 3.894 . 0 0 "[ . 1 . 2]" 1 280 1 2 LYS HA 1 2 LYS HG3 4.170 . 4.170 3.811 3.415 3.907 . 0 0 "[ . 1 . 2]" 1 281 1 2 LYS HA 1 11 THR MG 4.560 . 4.560 3.888 3.419 4.232 . 0 0 "[ . 1 . 2]" 1 282 1 33 ILE QG 1 33 ILE MG 3.200 . 3.200 2.248 2.064 2.331 . 0 0 "[ . 1 . 2]" 1 283 1 33 ILE MD 1 33 ILE MG 3.690 . 3.690 2.206 1.886 3.244 . 0 0 "[ . 1 . 2]" 1 284 1 35 GLN HA 1 35 GLN HG2 4.100 . 4.100 2.691 2.463 3.619 . 0 0 "[ . 1 . 2]" 1 285 1 35 GLN HA 1 35 GLN HG3 4.100 . 4.100 3.121 2.836 3.731 . 0 0 "[ . 1 . 2]" 1 286 1 28 ARG H 1 30 LEU QD 5.140 . 5.140 5.111 4.171 5.464 0.324 11 0 "[ . 1 . 2]" 1 287 1 30 LEU QD 1 32 LEU QB 2.830 . 2.830 2.824 2.280 3.063 0.233 9 0 "[ . 1 . 2]" 1 288 1 16 MET HA 1 16 MET QG 3.220 . 3.220 2.343 2.115 2.441 . 0 0 "[ . 1 . 2]" 1 289 1 17 LYS HA 1 17 LYS QD 4.130 . 4.130 3.961 2.979 4.183 0.053 12 0 "[ . 1 . 2]" 1 290 1 8 LYS HA 1 8 LYS QG 3.750 . 3.750 2.691 2.390 3.380 . 0 0 "[ . 1 . 2]" 1 291 1 9 VAL MG2 1 10 VAL H 4.460 . 4.460 4.052 2.832 4.291 . 0 0 "[ . 1 . 2]" 1 292 1 22 ASN H 1 23 THR H 5.500 . 5.500 4.228 3.979 4.416 . 0 0 "[ . 1 . 2]" 1 293 1 22 ASN H 1 48 LYS H 5.500 . 5.500 4.710 4.509 4.946 . 0 0 "[ . 1 . 2]" 1 294 1 38 SER H 1 39 SER H 5.500 . 5.500 4.365 4.317 4.421 . 0 0 "[ . 1 . 2]" 1 295 1 19 CYS HA 1 38 SER H 4.420 . 4.420 3.123 2.948 3.224 . 0 0 "[ . 1 . 2]" 1 296 1 18 PHE H 1 38 SER H 3.870 . 3.870 3.251 3.144 3.337 . 0 0 "[ . 1 . 2]" 1 297 1 20 TYR H 1 38 SER H 5.500 . 5.500 4.127 3.770 4.411 . 0 0 "[ . 1 . 2]" 1 298 1 17 LYS H 1 38 SER H 5.460 . 5.460 4.571 4.142 4.780 . 0 0 "[ . 1 . 2]" 1 299 1 18 PHE QD 1 38 SER H 5.500 . 5.500 4.854 4.374 5.100 . 0 0 "[ . 1 . 2]" 1 300 1 20 TYR QD 1 38 SER H 4.750 . 4.750 3.058 2.605 3.302 . 0 0 "[ . 1 . 2]" 1 301 1 21 HIS H 1 21 HIS HD2 5.490 . 5.490 5.084 4.893 5.231 . 0 0 "[ . 1 . 2]" 1 302 1 4 PHE H 1 54 ARG H 5.500 . 5.500 4.666 4.400 5.064 . 0 0 "[ . 1 . 2]" 1 303 1 3 CYS H 1 4 PHE H 5.200 . 5.200 4.439 4.391 4.492 . 0 0 "[ . 1 . 2]" 1 304 1 4 PHE H 1 56 ASN HD22 3.630 . 3.630 2.719 2.470 2.839 . 0 0 "[ . 1 . 2]" 1 305 1 5 GLN H 1 10 VAL H 4.920 . 4.920 3.160 2.997 3.289 . 0 0 "[ . 1 . 2]" 1 306 1 4 PHE QD 1 5 GLN H 5.020 . 5.020 4.817 4.658 4.935 . 0 0 "[ . 1 . 2]" 1 307 1 19 CYS H 1 20 TYR H 5.500 . 5.500 4.426 4.274 4.521 . 0 0 "[ . 1 . 2]" 1 308 1 20 TYR HA 1 50 CYS H 4.360 . 4.360 3.401 3.131 3.757 . 0 0 "[ . 1 . 2]" 1 309 1 18 PHE QD 1 19 CYS H 4.410 . 4.410 4.129 3.958 4.399 . 0 0 "[ . 1 . 2]" 1 310 1 18 PHE H 1 19 CYS H 5.210 . 5.210 4.277 4.134 4.337 . 0 0 "[ . 1 . 2]" 1 311 1 2 LYS H 1 54 ARG H 5.290 . 5.290 3.989 3.796 4.402 . 0 0 "[ . 1 . 2]" 1 312 1 3 CYS H 1 54 ARG H 5.500 . 5.500 4.595 4.460 4.788 . 0 0 "[ . 1 . 2]" 1 313 1 53 ASP H 1 54 ARG H 5.500 . 5.500 4.493 4.404 4.563 . 0 0 "[ . 1 . 2]" 1 314 1 54 ARG H 1 55 CYS H 3.760 . 3.760 2.766 2.639 2.853 . 0 0 "[ . 1 . 2]" 1 315 1 17 LYS H 1 39 SER H 5.500 . 5.500 4.600 4.265 4.861 . 0 0 "[ . 1 . 2]" 1 316 1 43 GLU H 1 44 THR H 4.700 . 4.700 3.860 2.230 4.396 . 0 0 "[ . 1 . 2]" 1 317 1 13 HIS H 1 14 ARG H 5.500 . 5.500 4.593 4.550 4.644 . 0 0 "[ . 1 . 2]" 1 318 1 13 HIS HA 1 13 HIS HD2 3.660 . 3.660 2.762 2.631 2.978 . 0 0 "[ . 1 . 2]" 1 319 1 13 HIS H 1 13 HIS HD2 5.020 . 5.020 4.765 4.514 4.925 . 0 0 "[ . 1 . 2]" 1 320 1 15 ASP HB2 1 16 MET H 4.670 . 4.670 2.944 2.691 3.423 . 0 0 "[ . 1 . 2]" 1 321 1 15 ASP HB3 1 16 MET H 4.670 . 4.670 3.905 3.688 4.141 . 0 0 "[ . 1 . 2]" 1 322 1 6 HIS H 1 6 HIS HD2 5.500 . 5.500 4.183 1.946 5.174 . 0 0 "[ . 1 . 2]" 1 323 1 21 HIS HA 1 21 HIS HD2 3.790 . 3.790 2.614 2.422 2.842 . 0 0 "[ . 1 . 2]" 1 324 1 1 LEU MD2 1 2 LYS H 4.860 . 4.860 2.937 1.940 3.294 . 0 0 "[ . 1 . 2]" 1 325 1 21 HIS HB2 1 21 HIS HD2 3.540 . 3.540 3.386 2.895 3.575 0.035 16 0 "[ . 1 . 2]" 1 326 1 4 PHE H 1 56 ASN HD21 4.110 . 4.110 4.065 3.819 4.141 0.031 8 0 "[ . 1 . 2]" 1 327 1 15 ASP H 1 16 MET H 3.370 . 3.370 2.279 1.976 2.434 . 0 0 "[ . 1 . 2]" 1 328 1 3 CYS H 1 10 VAL H 3.840 . 3.840 3.016 2.855 3.171 . 0 0 "[ . 1 . 2]" 1 329 1 3 CYS H 1 12 CYS H 4.910 . 4.910 3.594 3.435 3.904 . 0 0 "[ . 1 . 2]" 1 330 1 33 ILE H 1 34 LEU H 5.130 . 5.130 4.074 3.838 4.397 . 0 0 "[ . 1 . 2]" 1 331 1 14 ARG H 1 15 ASP H 4.530 . 4.530 2.725 2.536 2.856 . 0 0 "[ . 1 . 2]" 1 332 1 20 TYR H 1 37 CYS H 5.070 . 5.070 4.513 4.313 4.772 . 0 0 "[ . 1 . 2]" 1 333 1 42 SER H 1 43 GLU H 5.370 . 5.370 4.200 3.804 4.548 . 0 0 "[ . 1 . 2]" 1 334 1 21 HIS H 1 48 LYS H 3.790 . 3.790 3.031 2.837 3.311 . 0 0 "[ . 1 . 2]" 1 335 1 45 GLU H 1 46 ASN H 3.740 . 3.740 2.228 2.011 2.416 . 0 0 "[ . 1 . 2]" 1 336 1 55 CYS H 1 56 ASN H 3.430 . 3.430 2.601 2.457 2.717 . 0 0 "[ . 1 . 2]" 1 337 1 45 GLU H 1 47 ASN H 5.500 . 5.500 3.938 3.485 4.175 . 0 0 "[ . 1 . 2]" 1 338 1 4 PHE QE 1 56 ASN H 5.500 . 5.500 4.422 3.852 5.068 . 0 0 "[ . 1 . 2]" 1 339 1 20 TYR QD 1 21 HIS H 4.740 . 4.740 3.601 3.276 3.825 . 0 0 "[ . 1 . 2]" 1 340 1 56 ASN H 1 57 LYS H 3.600 . 3.600 3.349 2.679 3.734 0.134 5 0 "[ . 1 . 2]" 1 341 1 4 PHE QD 1 56 ASN H 4.230 . 4.230 3.428 3.111 3.972 . 0 0 "[ . 1 . 2]" 1 342 1 4 PHE QD 1 9 VAL H 5.280 . 5.280 3.385 2.664 3.653 . 0 0 "[ . 1 . 2]" 1 343 1 22 ASN HD21 1 23 THR H 5.500 . 5.500 4.055 2.441 5.195 . 0 0 "[ . 1 . 2]" 1 344 1 4 PHE QE 1 9 VAL H 5.500 . 5.500 3.743 3.057 4.074 . 0 0 "[ . 1 . 2]" 1 345 1 22 ASN HD22 1 23 THR H 5.500 . 5.500 4.496 3.644 5.101 . 0 0 "[ . 1 . 2]" 1 346 1 8 LYS H 1 9 VAL H 5.500 . 5.500 4.464 4.421 4.524 . 0 0 "[ . 1 . 2]" 1 347 1 24 GLY H 1 25 MET H 5.500 . 5.500 4.154 2.635 4.602 . 0 0 "[ . 1 . 2]" 1 348 1 41 CYS H 1 42 SER H 5.010 . 5.010 4.341 3.907 4.592 . 0 0 "[ . 1 . 2]" 1 349 1 52 THR H 1 53 ASP H 5.000 . 5.000 4.348 4.174 4.483 . 0 0 "[ . 1 . 2]" 1 350 1 20 TYR QE 1 37 CYS H 4.290 . 4.290 3.157 2.760 3.921 . 0 0 "[ . 1 . 2]" 1 351 1 4 PHE QD 1 7 GLY H 5.500 . 5.500 4.449 4.212 4.660 . 0 0 "[ . 1 . 2]" 1 352 1 27 PHE QD 1 28 ARG H 4.900 . 4.900 3.751 3.429 4.455 . 0 0 "[ . 1 . 2]" 1 353 1 20 TYR QD 1 35 GLN H 5.500 . 5.500 5.334 3.705 5.547 0.047 11 0 "[ . 1 . 2]" 1 354 1 4 PHE QD 1 56 ASN HD22 5.420 . 5.420 4.338 3.949 4.731 . 0 0 "[ . 1 . 2]" 1 355 1 20 TYR QE 1 35 GLN H 5.160 . 5.160 4.650 3.473 5.031 . 0 0 "[ . 1 . 2]" 1 356 1 17 LYS H 1 18 PHE H 3.070 . 3.070 2.154 1.913 2.346 . 0 0 "[ . 1 . 2]" 1 357 1 18 PHE QE 1 41 CYS H 4.780 . 4.780 3.823 2.972 4.645 . 0 0 "[ . 1 . 2]" 1 358 1 18 PHE QD 1 41 CYS H 4.630 . 4.630 3.979 2.672 4.653 0.023 8 0 "[ . 1 . 2]" 1 359 1 55 CYS H 1 57 LYS H 5.500 . 5.500 5.160 4.630 5.530 0.030 13 0 "[ . 1 . 2]" 1 360 1 27 PHE H 1 27 PHE QD 4.800 . 4.800 3.226 2.055 3.798 . 0 0 "[ . 1 . 2]" 1 361 1 52 THR H 1 55 CYS H 5.500 . 5.500 4.165 3.821 4.464 . 0 0 "[ . 1 . 2]" 1 362 1 18 PHE QD 1 40 SER H 4.840 . 4.840 3.957 3.466 4.543 . 0 0 "[ . 1 . 2]" 1 363 1 17 LYS H 1 18 PHE QD 4.770 . 4.770 3.413 3.195 3.738 . 0 0 "[ . 1 . 2]" 1 364 1 4 PHE QD 1 8 LYS H 4.880 . 4.880 4.032 3.706 4.478 . 0 0 "[ . 1 . 2]" 1 365 1 22 ASN H 1 34 LEU QB 3.830 . 3.830 3.276 2.661 3.753 . 0 0 "[ . 1 . 2]" 1 366 1 22 ASN H 1 34 LEU QD 5.210 . 5.210 4.624 4.108 5.092 . 0 0 "[ . 1 . 2]" 1 367 1 22 ASN H 1 33 ILE MD 5.500 . 5.500 4.972 2.935 5.586 0.086 16 0 "[ . 1 . 2]" 1 368 1 22 ASN H 1 35 GLN HA 4.280 . 4.280 3.003 2.630 3.408 . 0 0 "[ . 1 . 2]" 1 369 1 16 MET HA 1 38 SER H 5.500 . 5.500 4.163 4.005 4.411 . 0 0 "[ . 1 . 2]" 1 370 1 12 CYS HB3 1 38 SER H 5.500 . 5.500 5.208 4.908 5.502 0.002 11 0 "[ . 1 . 2]" 1 371 1 37 CYS HB3 1 38 SER H 3.500 . 3.500 3.044 2.650 3.281 . 0 0 "[ . 1 . 2]" 1 372 1 16 MET HB2 1 38 SER H 5.470 . 5.470 5.044 4.748 5.341 . 0 0 "[ . 1 . 2]" 1 373 1 16 MET HB3 1 38 SER H 4.810 . 4.810 3.385 3.038 3.681 . 0 0 "[ . 1 . 2]" 1 374 1 16 MET QG 1 38 SER H 4.030 . 4.030 3.239 3.078 3.512 . 0 0 "[ . 1 . 2]" 1 375 1 4 PHE H 1 54 ARG HA 4.030 . 4.030 3.380 3.086 3.710 . 0 0 "[ . 1 . 2]" 1 376 1 5 GLN H 1 36 GLY QA 5.500 . 5.500 4.616 4.142 5.080 . 0 0 "[ . 1 . 2]" 1 377 1 5 GLN H 1 9 VAL HA 4.620 . 4.620 3.843 3.315 4.204 . 0 0 "[ . 1 . 2]" 1 378 1 4 PHE HB2 1 5 GLN H 4.530 . 4.530 4.422 4.371 4.484 . 0 0 "[ . 1 . 2]" 1 379 1 5 GLN H 1 10 VAL MG1 4.210 . 4.210 3.349 2.746 3.864 . 0 0 "[ . 1 . 2]" 1 380 1 5 GLN H 1 10 VAL MG2 4.410 . 4.410 2.216 2.020 2.474 . 0 0 "[ . 1 . 2]" 1 381 1 18 PHE HA 1 50 CYS H 4.930 . 4.930 4.192 3.910 4.591 . 0 0 "[ . 1 . 2]" 1 382 1 18 PHE HB2 1 50 CYS H 5.500 . 5.500 4.973 4.515 5.439 . 0 0 "[ . 1 . 2]" 1 383 1 19 CYS H 1 51 SER QB 5.500 . 5.500 4.484 3.817 5.016 . 0 0 "[ . 1 . 2]" 1 384 1 9 VAL MG1 1 54 ARG H 5.500 . 5.500 4.373 3.597 5.477 . 0 0 "[ . 1 . 2]" 1 385 1 16 MET HA 1 39 SER H 5.220 . 5.220 3.763 3.579 3.896 . 0 0 "[ . 1 . 2]" 1 386 1 39 SER H 1 40 SER QB 5.360 . 5.360 4.660 4.159 5.078 . 0 0 "[ . 1 . 2]" 1 387 1 16 MET HB3 1 39 SER H 5.500 . 5.500 5.332 5.079 5.519 0.019 20 0 "[ . 1 . 2]" 1 388 1 16 MET QG 1 39 SER H 5.500 . 5.500 3.375 3.020 3.585 . 0 0 "[ . 1 . 2]" 1 389 1 2 LYS HA 1 12 CYS H 3.610 . 3.610 2.701 2.299 3.098 . 0 0 "[ . 1 . 2]" 1 390 1 1 LEU QB 1 12 CYS H 4.440 . 4.440 3.898 3.439 4.271 . 0 0 "[ . 1 . 2]" 1 391 1 10 VAL MG2 1 12 CYS H 4.890 . 4.890 3.906 3.441 4.424 . 0 0 "[ . 1 . 2]" 1 392 1 14 ARG QG 1 15 ASP H 4.510 . 4.510 3.719 2.208 4.497 . 0 0 "[ . 1 . 2]" 1 393 1 14 ARG QB 1 15 ASP H 3.880 . 3.880 3.316 2.353 3.898 0.018 8 0 "[ . 1 . 2]" 1 394 1 13 HIS HB3 1 15 ASP H 4.240 . 4.240 2.737 2.636 3.103 . 0 0 "[ . 1 . 2]" 1 395 1 13 HIS HB2 1 15 ASP H 4.110 . 4.110 4.313 4.247 4.392 0.282 12 0 "[ . 1 . 2]" 1 396 1 2 LYS HA 1 10 VAL H 5.270 . 5.270 4.224 3.970 4.468 . 0 0 "[ . 1 . 2]" 1 397 1 20 TYR H 1 37 CYS HA 4.300 . 4.300 2.889 2.661 3.275 . 0 0 "[ . 1 . 2]" 1 398 1 20 TYR H 1 21 HIS HA 5.500 . 5.500 4.966 4.812 5.094 . 0 0 "[ . 1 . 2]" 1 399 1 21 HIS HA 1 34 LEU H 5.500 . 5.500 5.041 4.596 5.546 0.046 12 0 "[ . 1 . 2]" 1 400 1 49 CYS H 1 50 CYS HA 5.500 . 5.500 4.912 4.647 5.148 . 0 0 "[ . 1 . 2]" 1 401 1 3 CYS HA 1 56 ASN H 4.740 . 4.740 4.252 4.006 4.446 . 0 0 "[ . 1 . 2]" 1 402 1 3 CYS HA 1 10 VAL H 5.500 . 5.500 4.369 4.147 4.503 . 0 0 "[ . 1 . 2]" 1 403 1 20 TYR HB2 1 21 HIS H 3.680 . 3.680 2.608 2.390 2.769 . 0 0 "[ . 1 . 2]" 1 404 1 21 HIS HB3 1 48 LYS H 4.660 . 4.660 3.463 3.068 3.729 . 0 0 "[ . 1 . 2]" 1 405 1 18 PHE H 1 39 SER HA 4.390 . 4.390 3.712 3.353 3.978 . 0 0 "[ . 1 . 2]" 1 406 1 5 GLN QG 1 37 CYS H 5.200 . 5.200 3.303 1.837 4.067 . 0 0 "[ . 1 . 2]" 1 407 1 56 ASN H 1 57 LYS QB 4.870 . 4.870 4.492 3.657 4.823 . 0 0 "[ . 1 . 2]" 1 408 1 3 CYS HA 1 56 ASN HD22 4.840 . 4.840 4.585 4.183 4.821 . 0 0 "[ . 1 . 2]" 1 409 1 33 ILE MD 1 35 GLN H 4.280 . 4.280 4.303 4.088 4.375 0.095 11 0 "[ . 1 . 2]" 1 410 1 34 LEU QD 1 35 GLN H 4.720 . 4.720 4.063 3.795 4.445 . 0 0 "[ . 1 . 2]" 1 411 1 3 CYS HA 1 55 CYS H 4.520 . 4.520 4.254 4.009 4.531 0.011 20 0 "[ . 1 . 2]" 1 412 1 53 ASP HA 1 55 CYS H 4.740 . 4.740 3.574 3.356 3.873 . 0 0 "[ . 1 . 2]" 1 413 1 38 SER HA 1 40 SER H 4.290 . 4.290 4.035 3.766 4.334 0.044 13 0 "[ . 1 . 2]" 1 414 1 55 CYS H 1 55 CYS HB2 3.660 . 3.660 3.591 3.551 3.661 0.001 16 0 "[ . 1 . 2]" 1 415 1 55 CYS H 1 55 CYS HB3 3.660 . 3.660 2.586 2.530 2.755 . 0 0 "[ . 1 . 2]" 1 416 1 13 HIS HB2 1 16 MET H 5.040 . 5.040 4.893 4.554 5.068 0.028 11 0 "[ . 1 . 2]" 1 417 1 13 HIS HB3 1 16 MET H 4.110 . 4.110 3.359 2.981 3.562 . 0 0 "[ . 1 . 2]" 1 418 1 45 GLU QB 1 47 ASN H 5.110 . 5.110 4.867 4.426 5.181 0.071 2 0 "[ . 1 . 2]" 1 419 1 38 SER HB3 1 40 SER H 4.420 . 4.420 3.653 2.888 4.298 . 0 0 "[ . 1 . 2]" 1 420 1 4 PHE HA 1 8 LYS H 4.800 . 4.800 4.047 3.650 4.524 . 0 0 "[ . 1 . 2]" 1 421 1 6 HIS HA 1 8 LYS H 4.740 . 4.740 4.158 3.947 4.520 . 0 0 "[ . 1 . 2]" 1 422 1 52 THR H 1 55 CYS HB3 4.310 . 4.310 3.094 2.794 3.666 . 0 0 "[ . 1 . 2]" 1 423 1 5 GLN HE21 1 10 VAL MG1 4.950 . 4.950 3.392 2.234 4.226 . 0 0 "[ . 1 . 2]" 1 424 1 22 ASN HD22 1 34 LEU QD 4.770 . 4.770 3.472 2.486 4.342 . 0 0 "[ . 1 . 2]" 1 425 1 26 PRO HA 1 27 PHE QD 5.410 . 5.410 4.319 3.029 4.993 . 0 0 "[ . 1 . 2]" 1 426 1 6 HIS HA 1 6 HIS HD2 4.590 . 4.590 3.575 2.457 4.621 0.031 16 0 "[ . 1 . 2]" 1 427 1 18 PHE QE 1 51 SER QB 4.320 . 4.320 3.661 2.925 4.360 0.040 15 0 "[ . 1 . 2]" 1 428 1 9 VAL MG1 1 54 ARG HE 5.500 . 5.500 4.025 2.701 5.056 . 0 0 "[ . 1 . 2]" 1 429 1 27 PHE QE 1 30 LEU QD 4.520 . 4.520 3.685 2.783 4.047 . 0 0 "[ . 1 . 2]" 1 430 1 17 LYS HB3 1 18 PHE QE 4.340 . 4.340 3.613 2.863 4.097 . 0 0 "[ . 1 . 2]" 1 431 1 17 LYS HB2 1 18 PHE QE 4.340 . 4.340 3.270 2.822 4.363 0.023 8 0 "[ . 1 . 2]" 1 432 1 17 LYS QD 1 18 PHE QE 4.190 . 4.190 2.995 2.222 4.109 . 0 0 "[ . 1 . 2]" 1 433 1 17 LYS QG 1 18 PHE QE 4.660 . 4.660 4.180 3.240 4.684 0.024 20 0 "[ . 1 . 2]" 1 434 1 4 PHE HB2 1 35 GLN HE21 4.510 . 4.510 3.013 2.045 4.250 . 0 0 "[ . 1 . 2]" 1 435 1 4 PHE HB3 1 35 GLN HE21 4.510 . 4.510 3.571 2.979 4.292 . 0 0 "[ . 1 . 2]" 1 436 1 4 PHE QE 1 57 LYS QE 5.210 . 5.210 4.028 2.660 5.037 . 0 0 "[ . 1 . 2]" 1 437 1 4 PHE QE 1 54 ARG QB 2.820 . 2.820 2.171 1.949 2.468 . 0 0 "[ . 1 . 2]" 1 438 1 4 PHE QE 1 57 LYS QB 2.940 . 2.940 2.090 1.984 2.672 . 0 0 "[ . 1 . 2]" 1 439 1 4 PHE QE 1 57 LYS HG2 4.950 . 4.950 3.552 2.077 4.256 . 0 0 "[ . 1 . 2]" 1 440 1 4 PHE QE 1 57 LYS HG3 4.950 . 4.950 4.592 3.130 4.985 0.035 1 0 "[ . 1 . 2]" 1 441 1 4 PHE QE 1 54 ARG HG2 3.940 . 3.940 3.427 3.017 3.736 . 0 0 "[ . 1 . 2]" 1 442 1 21 HIS HD2 1 33 ILE MD 4.660 . 4.660 3.300 2.052 4.120 . 0 0 "[ . 1 . 2]" 1 443 1 21 HIS HD2 1 33 ILE MG 5.460 . 5.460 4.378 3.326 5.521 0.061 17 0 "[ . 1 . 2]" 1 444 1 21 HIS HD2 1 23 THR MG 5.500 . 5.500 4.289 3.340 5.068 . 0 0 "[ . 1 . 2]" 1 445 1 27 PHE QD 1 30 LEU QD 3.790 . 3.790 2.519 2.051 3.345 . 0 0 "[ . 1 . 2]" 1 446 1 26 PRO QG 1 27 PHE QD 5.500 . 5.500 5.436 5.061 5.529 0.029 8 0 "[ . 1 . 2]" 1 447 1 17 LYS HB3 1 18 PHE QD 4.110 . 4.110 3.580 2.434 4.125 0.015 4 0 "[ . 1 . 2]" 1 448 1 17 LYS HB2 1 18 PHE QD 4.110 . 4.110 3.026 2.438 4.170 0.060 15 0 "[ . 1 . 2]" 1 449 1 17 LYS QD 1 18 PHE QD 4.750 . 4.750 4.003 3.535 4.445 . 0 0 "[ . 1 . 2]" 1 450 1 18 PHE QD 1 40 SER QB 5.130 . 5.130 4.713 4.311 5.361 0.231 7 0 "[ . 1 . 2]" 1 451 1 18 PHE QD 1 51 SER QB 3.740 . 3.740 3.070 2.439 3.860 0.120 16 0 "[ . 1 . 2]" 1 452 1 17 LYS HA 1 18 PHE QD 4.820 . 4.820 4.845 4.783 4.906 0.086 19 0 "[ . 1 . 2]" 1 453 1 16 MET HA 1 18 PHE QD 5.190 . 5.190 4.899 4.716 5.213 0.023 6 0 "[ . 1 . 2]" 1 454 1 18 PHE QD 1 40 SER HA 3.580 . 3.580 2.943 2.404 3.594 0.014 15 0 "[ . 1 . 2]" 1 455 1 18 PHE QD 1 39 SER HA 4.200 . 4.200 3.911 3.591 4.073 . 0 0 "[ . 1 . 2]" 1 456 1 18 PHE QD 1 51 SER HA 4.640 . 4.640 4.013 3.602 4.537 . 0 0 "[ . 1 . 2]" 1 457 1 18 PHE QD 1 50 CYS HA 5.500 . 5.500 3.863 3.127 4.386 . 0 0 "[ . 1 . 2]" 1 458 1 18 PHE QD 1 49 CYS HA 5.270 . 5.270 4.804 4.321 5.456 0.186 5 0 "[ . 1 . 2]" 1 459 1 20 TYR QD 1 36 GLY H 4.630 . 4.630 3.217 2.998 3.400 . 0 0 "[ . 1 . 2]" 1 460 1 19 CYS HA 1 20 TYR QD 4.590 . 4.590 3.868 3.430 4.223 . 0 0 "[ . 1 . 2]" 1 461 1 20 TYR QD 1 21 HIS HA 4.230 . 4.230 3.564 3.123 4.015 . 0 0 "[ . 1 . 2]" 1 462 1 20 TYR QD 1 38 SER HA 4.510 . 4.510 3.986 3.361 4.484 . 0 0 "[ . 1 . 2]" 1 463 1 20 TYR QD 1 35 GLN HA 4.010 . 4.010 3.489 2.909 3.725 . 0 0 "[ . 1 . 2]" 1 464 1 55 CYS HA 1 57 LYS H 4.340 . 4.340 3.822 3.388 4.187 . 0 0 "[ . 1 . 2]" 1 465 1 20 TYR QD 1 38 SER HB2 3.860 . 3.860 2.178 1.902 2.789 . 0 0 "[ . 1 . 2]" 1 466 1 20 TYR QD 1 36 GLY QA 4.480 . 4.480 3.972 3.690 4.269 . 0 0 "[ . 1 . 2]" 1 467 1 20 TYR QD 1 38 SER HB3 3.860 . 3.860 2.704 2.545 2.887 . 0 0 "[ . 1 . 2]" 1 468 1 20 TYR QD 1 34 LEU QB 4.270 . 4.270 3.794 3.315 4.183 . 0 0 "[ . 1 . 2]" 1 469 1 57 LYS H 1 57 LYS QB 2.870 . 2.870 2.858 1.818 3.090 0.220 9 0 "[ . 1 . 2]" 1 470 1 57 LYS H 1 57 LYS HG2 3.970 . 3.970 2.250 1.858 3.907 . 0 0 "[ . 1 . 2]" 1 471 1 57 LYS H 1 57 LYS HG3 3.970 . 3.970 3.057 2.766 4.055 0.085 20 0 "[ . 1 . 2]" 1 472 1 5 GLN HE22 1 10 VAL MG2 5.090 . 5.090 3.031 2.693 3.811 . 0 0 "[ . 1 . 2]" 1 473 1 4 PHE QD 1 10 VAL MG2 5.500 . 5.500 5.701 5.510 5.972 0.472 9 0 "[ . 1 . 2]" 1 474 1 4 PHE QD 1 54 ARG HG2 5.500 . 5.500 4.241 3.808 4.648 . 0 0 "[ . 1 . 2]" 1 475 1 4 PHE QD 1 10 VAL MG1 5.500 . 5.500 5.479 5.316 5.557 0.057 20 0 "[ . 1 . 2]" 1 476 1 4 PHE QD 1 57 LYS HG3 5.500 . 5.500 5.485 4.986 5.780 0.280 10 0 "[ . 1 . 2]" 1 477 1 4 PHE QD 1 57 LYS HG2 5.500 . 5.500 4.443 3.737 4.840 . 0 0 "[ . 1 . 2]" 1 478 1 4 PHE QD 1 57 LYS QB 3.550 . 3.550 2.923 2.395 3.598 0.048 20 0 "[ . 1 . 2]" 1 479 1 4 PHE QD 1 54 ARG QB 4.250 . 4.250 3.895 3.420 4.251 0.001 1 0 "[ . 1 . 2]" 1 480 1 3 CYS HB3 1 4 PHE QD 5.020 . 5.020 4.302 3.936 4.812 . 0 0 "[ . 1 . 2]" 1 481 1 4 PHE QD 1 57 LYS HA 3.520 . 3.520 3.148 2.569 3.579 0.059 17 0 "[ . 1 . 2]" 1 482 1 4 PHE QD 1 54 ARG HA 3.640 . 3.640 3.199 2.956 3.543 . 0 0 "[ . 1 . 2]" 1 483 1 4 PHE QD 1 9 VAL HA 4.290 . 4.290 3.612 3.309 3.965 . 0 0 "[ . 1 . 2]" 1 484 1 4 PHE QD 1 8 LYS HA 4.100 . 4.100 2.691 2.401 3.263 . 0 0 "[ . 1 . 2]" 1 485 1 3 CYS HA 1 4 PHE QD 4.880 . 4.880 3.976 3.571 4.387 . 0 0 "[ . 1 . 2]" 1 486 1 20 TYR QE 1 37 CYS HA 4.960 . 4.960 3.987 3.563 4.382 . 0 0 "[ . 1 . 2]" 1 487 1 20 TYR QE 1 36 GLY H 4.950 . 4.950 3.464 3.146 3.665 . 0 0 "[ . 1 . 2]" 1 488 1 20 TYR QE 1 21 HIS HA 5.500 . 5.500 5.089 4.603 5.505 0.005 2 0 "[ . 1 . 2]" 1 489 1 20 TYR QE 1 38 SER HA 4.790 . 4.790 3.545 2.914 3.987 . 0 0 "[ . 1 . 2]" 1 490 1 20 TYR QE 1 35 GLN HA 4.180 . 4.180 3.988 3.540 4.185 0.005 11 0 "[ . 1 . 2]" 1 491 1 20 TYR QE 1 38 SER HB2 5.030 . 5.030 2.488 2.008 2.910 . 0 0 "[ . 1 . 2]" 1 492 1 20 TYR QE 1 36 GLY QA 3.490 . 3.490 3.078 2.771 3.445 . 0 0 "[ . 1 . 2]" 1 493 1 20 TYR QE 1 38 SER HB3 5.030 . 5.030 4.023 3.407 4.356 . 0 0 "[ . 1 . 2]" 1 494 1 20 TYR QE 1 34 LEU QB 3.010 . 3.010 2.493 1.932 2.827 . 0 0 "[ . 1 . 2]" 1 495 1 20 TYR QE 1 34 LEU HG 5.500 . 5.500 5.239 4.328 5.583 0.083 8 0 "[ . 1 . 2]" 1 496 1 20 TYR QE 1 34 LEU QD 3.740 . 3.740 3.571 2.587 3.813 0.073 10 0 "[ . 1 . 2]" 1 497 1 36 GLY QA 1 37 CYS HA 4.540 . 4.540 3.894 3.849 3.934 . 0 0 "[ . 1 . 2]" 1 498 1 21 HIS HB3 1 47 ASN HA 5.320 . 5.320 5.057 4.662 5.306 . 0 0 "[ . 1 . 2]" 1 499 1 22 ASN HB2 1 47 ASN HA 5.180 . 5.180 3.512 2.606 4.324 . 0 0 "[ . 1 . 2]" 1 500 1 3 CYS HA 1 54 ARG HA 3.480 . 3.480 2.415 2.126 2.728 . 0 0 "[ . 1 . 2]" 1 501 1 5 GLN HA 1 36 GLY QA 3.420 . 3.420 2.332 1.897 2.892 . 0 0 "[ . 1 . 2]" 1 502 1 10 VAL HA 1 11 THR HB 4.910 . 4.910 4.776 4.658 4.868 . 0 0 "[ . 1 . 2]" 1 503 1 35 GLN HA 1 36 GLY QA 4.300 . 4.300 3.870 3.815 3.917 . 0 0 "[ . 1 . 2]" 1 504 1 13 HIS HA 1 14 ARG HA 4.430 . 4.430 4.281 4.221 4.411 . 0 0 "[ . 1 . 2]" 1 505 1 44 THR HA 1 45 GLU HA 5.500 . 5.500 4.349 4.222 4.413 . 0 0 "[ . 1 . 2]" 1 506 1 4 PHE HA 1 9 VAL HA 3.070 . 3.070 2.574 2.031 2.861 . 0 0 "[ . 1 . 2]" 1 507 1 8 LYS HA 1 9 VAL HA 4.450 . 4.450 4.317 4.250 4.378 . 0 0 "[ . 1 . 2]" 1 508 1 49 CYS QB 1 50 CYS HA 4.690 . 4.690 4.150 3.803 4.414 . 0 0 "[ . 1 . 2]" 1 509 1 19 CYS HB2 1 49 CYS HA 5.470 . 5.470 5.017 4.481 5.298 . 0 0 "[ . 1 . 2]" 1 510 1 19 CYS HB3 1 20 TYR HA 5.290 . 5.290 4.677 4.464 4.869 . 0 0 "[ . 1 . 2]" 1 511 1 19 CYS HB3 1 36 GLY H 5.500 . 5.500 5.115 4.868 5.471 . 0 0 "[ . 1 . 2]" 1 512 1 16 MET QG 1 37 CYS HA 5.010 . 5.010 3.947 3.715 4.308 . 0 0 "[ . 1 . 2]" 1 513 1 3 CYS HA 1 54 ARG QB 5.500 . 5.500 4.346 3.975 4.742 . 0 0 "[ . 1 . 2]" 1 514 1 53 ASP HA 1 54 ARG QB 5.500 . 5.500 4.459 4.298 4.574 . 0 0 "[ . 1 . 2]" 1 515 1 12 CYS HB3 1 16 MET HB3 4.230 . 4.230 2.692 2.595 2.818 . 0 0 "[ . 1 . 2]" 1 516 1 16 MET HB3 1 37 CYS HB2 4.780 . 4.780 3.312 2.989 3.608 . 0 0 "[ . 1 . 2]" 1 517 1 16 MET HB2 1 37 CYS HB2 3.960 . 3.960 3.960 3.833 4.011 0.051 9 0 "[ . 1 . 2]" 1 518 1 4 PHE HB2 1 9 VAL HA 5.450 . 5.450 5.182 4.694 5.427 . 0 0 "[ . 1 . 2]" 1 519 1 22 ASN HB3 1 34 LEU QB 3.250 . 3.250 1.851 1.765 2.095 . 0 0 "[ . 1 . 2]" 1 520 1 12 CYS HB3 1 16 MET QG 4.360 . 4.360 2.686 2.363 3.643 . 0 0 "[ . 1 . 2]" 1 521 1 16 MET QG 1 37 CYS HB2 3.930 . 3.930 2.306 1.986 3.287 . 0 0 "[ . 1 . 2]" 1 522 1 54 ARG HA 1 57 LYS QB 4.550 . 4.550 4.546 4.219 4.637 0.087 4 0 "[ . 1 . 2]" 1 523 1 9 VAL MG2 1 54 ARG HG2 4.100 . 4.100 2.248 1.954 2.535 . 0 0 "[ . 1 . 2]" 1 524 1 1 LEU MD2 1 51 SER QB 5.500 . 5.500 4.034 3.201 4.836 . 0 0 "[ . 1 . 2]" 1 525 1 23 THR HA 1 33 ILE MD 5.350 . 5.350 4.013 1.835 5.524 0.174 10 0 "[ . 1 . 2]" 1 526 1 33 ILE MD 1 35 GLN HA 5.500 . 5.500 5.167 4.419 5.507 0.007 14 0 "[ . 1 . 2]" 1 527 1 10 VAL HA 1 10 VAL MG1 3.150 . 3.150 2.424 2.359 2.495 . 0 0 "[ . 1 . 2]" 1 528 1 1 LEU QB 1 12 CYS HB2 3.590 . 3.590 2.717 2.276 3.089 . 0 0 "[ . 1 . 2]" 1 529 1 5 GLN QG 1 36 GLY QA 4.070 . 4.070 2.045 1.824 2.306 . 0 0 "[ . 1 . 2]" 1 530 1 54 ARG QB 1 54 ARG HD3 3.540 . 3.540 2.799 2.161 3.296 . 0 0 "[ . 1 . 2]" 1 531 1 18 PHE HB3 1 38 SER H 4.780 . 4.780 4.592 4.391 4.791 0.011 6 0 "[ . 1 . 2]" 1 532 1 4 PHE H 1 10 VAL MG2 5.500 . 5.500 5.016 4.816 5.230 . 0 0 "[ . 1 . 2]" 1 533 1 4 PHE H 1 54 ARG HG2 5.500 . 5.500 4.708 3.935 5.405 . 0 0 "[ . 1 . 2]" 1 534 1 9 VAL MG2 1 54 ARG H 5.500 . 5.500 4.952 3.354 5.481 . 0 0 "[ . 1 . 2]" 1 535 1 21 HIS H 1 49 CYS HA 4.600 . 4.600 3.603 3.194 4.024 . 0 0 "[ . 1 . 2]" 1 536 1 36 GLY H 1 56 ASN HD21 3.940 . 3.940 3.059 2.651 3.600 . 0 0 "[ . 1 . 2]" 1 537 1 36 GLY QA 1 56 ASN HD22 4.180 . 4.180 3.725 3.164 4.211 0.031 8 0 "[ . 1 . 2]" 1 538 1 19 CYS HA 1 56 ASN HD22 5.500 . 5.500 5.118 4.556 5.527 0.027 12 0 "[ . 1 . 2]" 1 539 1 19 CYS HA 1 56 ASN HD21 5.500 . 5.500 4.756 4.402 5.224 . 0 0 "[ . 1 . 2]" 1 540 1 50 CYS HA 1 52 THR H 5.000 . 5.000 4.485 4.062 4.968 . 0 0 "[ . 1 . 2]" 1 541 1 17 LYS H 1 39 SER HA 3.320 . 3.320 2.189 1.818 2.494 . 0 0 "[ . 1 . 2]" 1 542 1 14 ARG HA 1 16 MET H 4.220 . 4.220 3.734 3.391 4.107 . 0 0 "[ . 1 . 2]" 1 543 1 5 GLN HE21 1 36 GLY QA 5.490 . 5.490 4.700 3.355 5.200 . 0 0 "[ . 1 . 2]" 1 544 1 45 GLU HA 1 47 ASN H 5.290 . 5.290 4.286 3.361 4.801 . 0 0 "[ . 1 . 2]" 1 545 1 44 THR HA 1 47 ASN H 5.410 . 5.410 4.719 4.111 5.192 . 0 0 "[ . 1 . 2]" 1 546 1 18 PHE QE 1 40 SER HA 3.960 . 3.960 2.753 2.231 3.439 . 0 0 "[ . 1 . 2]" 1 547 1 4 PHE QE 1 8 LYS HA 5.430 . 5.430 3.762 3.377 4.325 . 0 0 "[ . 1 . 2]" 1 548 1 52 THR H 1 55 CYS HB2 4.310 . 4.310 4.017 3.621 4.330 0.020 16 0 "[ . 1 . 2]" 1 549 1 16 MET QG 1 17 LYS H 4.330 . 4.330 4.032 3.693 4.162 . 0 0 "[ . 1 . 2]" 1 550 1 16 MET HB3 1 17 LYS H 5.000 . 5.000 3.733 3.256 3.905 . 0 0 "[ . 1 . 2]" 1 551 1 16 MET HB2 1 17 LYS H 4.620 . 4.620 4.435 4.245 4.514 . 0 0 "[ . 1 . 2]" 1 552 1 54 ARG QB 1 54 ARG HE 3.920 . 3.920 2.608 1.874 3.816 . 0 0 "[ . 1 . 2]" 1 553 1 9 VAL MG2 1 54 ARG HE 5.500 . 5.500 3.582 1.879 4.766 . 0 0 "[ . 1 . 2]" 1 554 1 9 VAL H 1 9 VAL MG2 3.990 . 3.990 2.229 1.958 3.788 . 0 0 "[ . 1 . 2]" 1 555 1 18 PHE QD 1 49 CYS QB 3.370 . 3.370 3.003 2.575 3.735 0.365 20 0 "[ . 1 . 2]" 1 556 1 4 PHE HB3 1 35 GLN HE22 4.510 . 4.510 3.441 2.769 4.310 . 0 0 "[ . 1 . 2]" 1 557 1 4 PHE HB2 1 35 GLN HE22 4.510 . 4.510 3.066 2.398 4.399 . 0 0 "[ . 1 . 2]" 1 558 1 21 HIS HA 1 36 GLY H 4.990 . 4.990 3.850 3.530 4.213 . 0 0 "[ . 1 . 2]" 1 559 1 3 CYS HB2 1 19 CYS HA 5.130 . 5.130 4.167 3.731 4.589 . 0 0 "[ . 1 . 2]" 1 560 1 16 MET QG 1 19 CYS HA 5.500 . 5.500 5.331 5.126 5.407 . 0 0 "[ . 1 . 2]" 1 561 1 20 TYR HB3 1 49 CYS HA 4.880 . 4.880 3.419 2.911 3.961 . 0 0 "[ . 1 . 2]" 1 562 1 18 PHE HB3 1 49 CYS HA 4.680 . 4.680 3.728 3.316 4.503 . 0 0 "[ . 1 . 2]" 1 563 1 18 PHE QD 1 50 CYS H 4.440 . 4.440 4.057 3.687 4.471 0.031 5 0 "[ . 1 . 2]" 1 564 1 6 HIS H 1 7 GLY H 4.270 . 4.270 2.388 2.097 2.596 . 0 0 "[ . 1 . 2]" 1 565 1 16 MET QG 1 39 SER HA 4.080 . 4.080 3.621 3.286 3.817 . 0 0 "[ . 1 . 2]" 1 566 1 21 HIS HA 1 22 ASN H 3.170 . 3.170 2.148 2.079 2.207 . 0 0 "[ . 1 . 2]" 1 567 1 21 HIS HB3 1 21 HIS HD2 3.960 . 3.960 3.887 3.752 3.953 . 0 0 "[ . 1 . 2]" 1 568 1 33 ILE QG 1 34 LEU H 5.320 . 5.320 4.343 2.964 4.738 . 0 0 "[ . 1 . 2]" 1 569 1 33 ILE HB 1 34 LEU H 4.690 . 4.690 4.430 4.224 4.579 . 0 0 "[ . 1 . 2]" 1 570 1 44 THR MG 1 45 GLU H 3.890 . 3.890 3.530 2.830 3.808 . 0 0 "[ . 1 . 2]" 1 571 1 20 TYR HA 1 49 CYS HA 3.460 . 3.460 2.304 2.082 2.529 . 0 0 "[ . 1 . 2]" 1 572 1 22 ASN HA 1 47 ASN HA 3.300 . 3.300 2.129 1.843 2.536 . 0 0 "[ . 1 . 2]" 1 573 1 19 CYS HA 1 37 CYS HA 3.490 . 3.490 2.038 1.869 2.277 . 0 0 "[ . 1 . 2]" 1 574 1 19 CYS HA 1 36 GLY QA 5.320 . 5.320 4.935 4.751 5.176 . 0 0 "[ . 1 . 2]" 1 575 1 35 GLN HB2 1 56 ASN HD21 4.640 . 4.640 3.664 1.862 4.256 . 0 0 "[ . 1 . 2]" 1 576 1 35 GLN HB3 1 56 ASN HD21 4.640 . 4.640 2.343 1.728 3.810 . 0 0 "[ . 1 . 2]" 1 577 1 36 GLY H 1 56 ASN HB2 5.500 . 5.500 4.680 4.168 5.286 . 0 0 "[ . 1 . 2]" 1 578 1 36 GLY H 1 56 ASN HB3 5.500 . 5.500 5.182 4.877 5.504 0.004 6 0 "[ . 1 . 2]" 1 579 1 21 HIS HA 1 56 ASN HD21 5.500 . 5.500 3.916 3.584 4.431 . 0 0 "[ . 1 . 2]" 1 580 1 21 HIS HA 1 35 GLN H 5.500 . 5.500 4.656 3.579 5.094 . 0 0 "[ . 1 . 2]" 1 581 1 44 THR MG 1 47 ASN HB3 4.210 . 4.210 3.270 1.860 3.996 . 0 0 "[ . 1 . 2]" 1 582 1 4 PHE HB3 1 5 GLN H 4.530 . 4.530 4.103 3.967 4.224 . 0 0 "[ . 1 . 2]" 1 583 1 4 PHE HB2 1 56 ASN HD22 4.520 . 4.520 3.272 2.853 3.664 . 0 0 "[ . 1 . 2]" 1 584 1 4 PHE HB3 1 56 ASN HD22 4.520 . 4.520 4.480 4.057 4.811 0.291 13 0 "[ . 1 . 2]" 1 585 1 20 TYR QD 1 22 ASN HB2 3.960 . 3.960 2.757 2.211 3.746 . 0 0 "[ . 1 . 2]" 1 586 1 20 TYR QD 1 37 CYS HA 4.340 . 4.340 3.241 2.890 3.692 . 0 0 "[ . 1 . 2]" 1 587 1 6 HIS H 1 6 HIS HB2 4.160 . 4.160 2.707 2.514 3.803 . 0 0 "[ . 1 . 2]" 1 588 1 9 VAL MG2 1 54 ARG HG3 4.720 . 4.720 3.370 2.444 3.705 . 0 0 "[ . 1 . 2]" 1 589 1 9 VAL MG2 1 54 ARG QB 5.110 . 5.110 3.718 3.333 4.150 . 0 0 "[ . 1 . 2]" 1 590 1 9 VAL MG2 1 54 ARG HD3 4.820 . 4.820 3.012 1.988 4.087 . 0 0 "[ . 1 . 2]" 1 591 1 9 VAL MG2 1 54 ARG HD2 4.820 . 4.820 3.019 2.352 4.112 . 0 0 "[ . 1 . 2]" 1 592 1 9 VAL MG1 1 54 ARG HG2 4.100 . 4.100 2.672 2.273 3.220 . 0 0 "[ . 1 . 2]" 1 593 1 9 VAL MG1 1 54 ARG HG3 4.720 . 4.720 3.080 2.603 3.853 . 0 0 "[ . 1 . 2]" 1 594 1 9 VAL MG1 1 54 ARG QB 5.110 . 5.110 4.280 3.941 4.749 . 0 0 "[ . 1 . 2]" 1 595 1 9 VAL MG1 1 54 ARG HD3 4.820 . 4.820 3.534 2.182 4.798 . 0 0 "[ . 1 . 2]" 1 596 1 9 VAL MG1 1 54 ARG HD2 4.820 . 4.820 3.634 2.445 4.793 . 0 0 "[ . 1 . 2]" 1 597 1 23 THR MG 1 46 ASN HA 5.300 . 5.300 3.928 2.976 4.639 . 0 0 "[ . 1 . 2]" 1 598 1 23 THR MG 1 33 ILE MD 5.500 . 5.500 4.680 3.344 5.512 0.012 6 0 "[ . 1 . 2]" 1 599 1 3 CYS HB2 1 10 VAL MG2 4.630 . 4.630 4.261 3.611 4.638 0.008 1 0 "[ . 1 . 2]" 1 600 1 5 GLN QG 1 10 VAL MG2 4.320 . 4.320 3.467 2.252 3.689 . 0 0 "[ . 1 . 2]" 1 601 1 3 CYS HB3 1 10 VAL MG2 5.500 . 5.500 5.214 4.773 5.515 0.015 2 0 "[ . 1 . 2]" 1 602 1 54 ARG HA 1 54 ARG HG2 3.700 . 3.700 2.554 2.480 2.655 . 0 0 "[ . 1 . 2]" 1 603 1 9 VAL HA 1 10 VAL MG2 4.510 . 4.510 3.889 3.615 4.081 . 0 0 "[ . 1 . 2]" 1 604 1 9 VAL HA 1 54 ARG HG2 4.820 . 4.820 4.165 3.761 4.867 0.047 1 0 "[ . 1 . 2]" 1 605 1 10 VAL MG2 1 36 GLY QA 5.500 . 5.500 4.674 4.170 5.090 . 0 0 "[ . 1 . 2]" 1 606 1 5 GLN HA 1 10 VAL MG2 4.890 . 4.890 4.041 3.884 4.158 . 0 0 "[ . 1 . 2]" 1 607 1 10 VAL MG2 1 11 THR HA 5.300 . 5.300 4.077 3.823 4.399 . 0 0 "[ . 1 . 2]" 1 608 1 10 VAL MG2 1 12 CYS HA 4.710 . 4.710 3.741 3.379 4.095 . 0 0 "[ . 1 . 2]" 1 609 1 2 LYS HA 1 10 VAL MG2 5.080 . 5.080 4.299 3.985 4.582 . 0 0 "[ . 1 . 2]" 1 610 1 3 CYS HA 1 54 ARG HG2 5.470 . 5.470 3.568 2.996 4.383 . 0 0 "[ . 1 . 2]" 1 611 1 44 THR MG 1 47 ASN HB2 4.210 . 4.210 4.196 2.730 5.161 0.951 15 7 "[* - . * *1 +** 2]" 1 612 1 42 SER HB3 1 44 THR MG 4.540 . 4.540 3.479 2.792 4.059 . 0 0 "[ . 1 . 2]" 1 613 1 22 ASN HB3 1 34 LEU QD 4.040 . 4.040 2.970 2.385 3.523 . 0 0 "[ . 1 . 2]" 1 614 1 27 PHE HB2 1 30 LEU HG 4.640 . 4.640 3.694 2.846 5.153 0.513 17 1 "[ . 1 . + 2]" 1 615 1 22 ASN HB2 1 34 LEU QD 4.150 . 4.150 3.738 2.677 4.083 . 0 0 "[ . 1 . 2]" 1 616 1 27 PHE HB3 1 30 LEU HG 4.780 . 4.780 4.474 3.395 5.665 0.885 2 4 "[ + .- 1 . * *]" 1 617 1 27 PHE HB2 1 30 LEU QD 4.380 . 4.380 2.732 2.085 4.436 0.056 17 0 "[ . 1 . 2]" 1 618 1 27 PHE HB3 1 30 LEU QD 4.550 . 4.550 3.031 2.340 3.427 . 0 0 "[ . 1 . 2]" 1 619 1 42 SER HB2 1 44 THR MG 4.540 . 4.540 3.783 2.171 4.564 0.024 19 0 "[ . 1 . 2]" 1 620 1 30 LEU HG 1 32 LEU QB 4.660 . 4.660 3.321 2.490 4.721 0.061 13 0 "[ . 1 . 2]" 1 621 1 17 LYS HB2 1 18 PHE H 4.370 . 4.370 3.420 2.962 4.126 . 0 0 "[ . 1 . 2]" 1 622 1 17 LYS HB3 1 18 PHE H 4.370 . 4.370 3.829 3.010 4.284 . 0 0 "[ . 1 . 2]" 1 623 1 31 LYS QB 1 32 LEU H 4.640 . 4.640 3.765 3.468 4.026 . 0 0 "[ . 1 . 2]" 1 624 1 12 CYS HA 1 16 MET HB3 4.940 . 4.940 5.011 4.949 5.067 0.127 1 0 "[ . 1 . 2]" 1 625 1 13 HIS HA 1 14 ARG QG 4.330 . 4.330 3.923 3.517 4.338 0.008 7 0 "[ . 1 . 2]" 1 626 1 26 PRO HA 1 27 PHE HB2 4.580 . 4.580 4.554 4.394 4.604 0.024 19 0 "[ . 1 . 2]" 1 627 1 50 CYS HA 1 51 SER QB 4.740 . 4.740 4.251 3.989 4.425 . 0 0 "[ . 1 . 2]" 1 628 1 18 PHE HA 1 51 SER QB 4.940 . 4.940 3.253 2.517 3.869 . 0 0 "[ . 1 . 2]" 1 629 1 51 SER QB 1 52 THR HA 5.420 . 5.420 4.478 4.223 4.813 . 0 0 "[ . 1 . 2]" 1 630 1 22 ASN HD21 1 34 LEU QB 5.310 . 5.310 3.699 2.012 4.752 . 0 0 "[ . 1 . 2]" 1 631 1 22 ASN HD21 1 34 LEU QD 4.720 . 4.720 3.460 1.801 4.724 0.004 3 0 "[ . 1 . 2]" 1 632 1 19 CYS HB2 1 20 TYR H 5.500 . 5.500 3.960 3.747 4.176 . 0 0 "[ . 1 . 2]" 1 633 1 18 PHE HB3 1 50 CYS H 4.150 . 4.150 3.368 2.958 3.852 . 0 0 "[ . 1 . 2]" 1 634 1 20 TYR HB2 1 48 LYS H 5.480 . 5.480 4.255 3.775 4.606 . 0 0 "[ . 1 . 2]" 1 635 1 20 TYR HB2 1 49 CYS HA 5.500 . 5.500 3.778 3.461 4.162 . 0 0 "[ . 1 . 2]" 1 636 1 21 HIS HA 1 35 GLN HA 3.580 . 3.580 2.359 2.156 2.731 . 0 0 "[ . 1 . 2]" 1 637 1 22 ASN HB3 1 23 THR H 4.800 . 4.800 4.231 3.978 4.490 . 0 0 "[ . 1 . 2]" 1 638 1 22 ASN HB2 1 23 THR H 4.400 . 4.400 4.313 4.062 4.445 0.045 12 0 "[ . 1 . 2]" 1 639 1 5 GLN HE21 1 10 VAL MG2 4.920 . 4.920 1.908 1.712 2.385 . 0 0 "[ . 1 . 2]" 1 640 1 2 LYS HA 1 2 LYS HG2 4.170 . 4.170 3.650 2.621 3.760 . 0 0 "[ . 1 . 2]" 1 641 1 2 LYS H 1 2 LYS HG2 4.140 . 4.140 2.175 1.949 3.234 . 0 0 "[ . 1 . 2]" 1 642 1 1 LEU HA 1 2 LYS HA 4.980 . 4.980 4.253 4.190 4.386 . 0 0 "[ . 1 . 2]" 1 643 1 19 CYS HA 1 20 TYR HA 5.500 . 5.500 4.341 4.295 4.384 . 0 0 "[ . 1 . 2]" 1 644 1 22 ASN HA 1 23 THR MG 4.980 . 4.980 3.655 3.371 3.988 . 0 0 "[ . 1 . 2]" 1 645 1 21 HIS HA 1 34 LEU QB 5.500 . 5.500 4.922 4.259 5.332 . 0 0 "[ . 1 . 2]" 1 646 1 2 LYS HA 1 11 THR HA 3.190 . 3.190 2.362 1.998 2.630 . 0 0 "[ . 1 . 2]" 1 647 1 18 PHE QE 1 39 SER HA 5.500 . 5.500 5.186 4.837 5.242 . 0 0 "[ . 1 . 2]" 1 648 1 4 PHE QE 1 54 ARG HA 4.020 . 4.020 3.052 2.601 3.832 . 0 0 "[ . 1 . 2]" 1 649 1 4 PHE QE 1 57 LYS HA 4.000 . 4.000 3.819 2.930 4.274 0.274 16 0 "[ . 1 . 2]" 1 650 1 28 ARG HA 1 30 LEU H 4.930 . 4.930 3.480 3.116 3.752 . 0 0 "[ . 1 . 2]" 1 651 1 9 VAL HB 1 10 VAL H 4.550 . 4.550 4.240 4.069 4.367 . 0 0 "[ . 1 . 2]" 1 652 1 1 LEU HG 1 51 SER QB 5.500 . 5.500 5.006 4.286 5.533 0.033 4 0 "[ . 1 . 2]" 1 653 1 1 LEU MD1 1 51 SER QB 5.500 . 5.500 3.154 2.511 3.585 . 0 0 "[ . 1 . 2]" 1 654 1 1 LEU HG 1 17 LYS HA 5.500 . 5.500 4.376 3.422 5.376 . 0 0 "[ . 1 . 2]" 1 655 1 25 MET HA 1 25 MET ME 5.020 . 5.020 4.169 2.886 4.657 . 0 0 "[ . 1 . 2]" 1 656 1 13 HIS HB3 1 16 MET ME 4.090 . 4.090 3.585 2.961 4.120 0.030 19 0 "[ . 1 . 2]" 1 657 1 13 HIS HB2 1 16 MET ME 5.250 . 5.250 4.149 3.192 4.919 . 0 0 "[ . 1 . 2]" 1 658 1 16 MET ME 1 37 CYS HB2 5.500 . 5.500 3.766 3.242 4.392 . 0 0 "[ . 1 . 2]" 1 659 1 16 MET ME 1 39 SER HB3 4.570 . 4.570 4.519 4.071 4.665 0.095 1 0 "[ . 1 . 2]" 1 660 1 16 MET ME 1 39 SER HB2 4.570 . 4.570 3.666 2.868 4.274 . 0 0 "[ . 1 . 2]" 1 661 1 16 MET HA 1 16 MET ME 3.900 . 3.900 3.844 3.550 4.001 0.101 1 0 "[ . 1 . 2]" 1 662 1 16 MET ME 1 39 SER HA 4.960 . 4.960 4.428 3.853 4.766 . 0 0 "[ . 1 . 2]" 1 663 1 16 MET ME 1 38 SER HA 3.850 . 3.850 3.087 2.643 3.741 . 0 0 "[ . 1 . 2]" 1 664 1 16 MET H 1 16 MET ME 4.650 . 4.650 4.213 4.047 4.460 . 0 0 "[ . 1 . 2]" 1 665 1 16 MET ME 1 39 SER H 4.190 . 4.190 3.368 2.773 3.785 . 0 0 "[ . 1 . 2]" 1 666 1 13 HIS H 1 16 MET ME 5.480 . 5.480 3.991 3.363 4.632 . 0 0 "[ . 1 . 2]" 1 667 1 15 ASP H 1 16 MET ME 4.900 . 4.900 4.785 4.358 4.942 0.042 19 0 "[ . 1 . 2]" 1 668 1 13 HIS H 1 16 MET HB3 4.850 . 4.850 4.489 4.073 4.829 . 0 0 "[ . 1 . 2]" 1 669 1 16 MET QG 1 18 PHE H 4.470 . 4.470 4.295 4.130 4.357 . 0 0 "[ . 1 . 2]" 1 670 1 16 MET HB3 1 18 PHE H 5.500 . 5.500 3.560 3.343 3.760 . 0 0 "[ . 1 . 2]" 1 671 1 3 CYS H 1 10 VAL MG2 3.850 . 3.850 3.321 2.988 3.528 . 0 0 "[ . 1 . 2]" 1 672 1 19 CYS HB2 1 50 CYS H 4.900 . 4.900 3.567 3.271 3.704 . 0 0 "[ . 1 . 2]" 1 673 1 20 TYR QD 1 22 ASN H 4.290 . 4.290 2.867 2.416 3.915 . 0 0 "[ . 1 . 2]" 1 674 1 16 MET HB3 1 16 MET ME 4.040 . 4.040 4.143 3.969 4.164 0.124 17 0 "[ . 1 . 2]" 1 675 1 16 MET QG 1 38 SER HA 3.870 . 3.870 2.666 2.339 3.255 . 0 0 "[ . 1 . 2]" 1 676 1 16 MET HB3 1 37 CYS HA 5.260 . 5.260 3.994 3.714 4.298 . 0 0 "[ . 1 . 2]" 1 677 1 1 LEU HA 1 1 LEU QD 3.100 . 3.100 1.974 1.909 2.391 . 0 0 "[ . 1 . 2]" 1 678 1 1 LEU HA 1 2 LYS QG 4.590 . 4.590 3.626 3.413 3.868 . 0 0 "[ . 1 . 2]" 1 679 1 1 LEU QB 1 1 LEU QD 2.530 . 2.530 1.906 1.876 1.975 . 0 0 "[ . 1 . 2]" 1 680 1 1 LEU QD 1 2 LYS H 3.530 . 3.530 2.906 1.938 3.251 . 0 0 "[ . 1 . 2]" 1 681 1 1 LEU QD 1 2 LYS HA 4.690 . 4.690 4.657 3.757 4.803 0.113 13 0 "[ . 1 . 2]" 1 682 1 1 LEU QD 1 12 CYS H 5.440 . 5.440 5.082 4.479 5.445 0.005 13 0 "[ . 1 . 2]" 1 683 1 1 LEU QD 1 12 CYS HB2 4.420 . 4.420 4.028 3.435 4.455 0.035 2 0 "[ . 1 . 2]" 1 684 1 1 LEU QD 1 17 LYS H 5.170 . 5.170 4.488 4.061 4.925 . 0 0 "[ . 1 . 2]" 1 685 1 1 LEU QD 1 17 LYS HA 3.460 . 3.460 3.137 2.767 3.479 0.019 15 0 "[ . 1 . 2]" 1 686 1 1 LEU QD 1 17 LYS QG 5.440 . 5.440 4.568 3.914 5.040 . 0 0 "[ . 1 . 2]" 1 687 1 1 LEU QD 1 18 PHE H 3.950 . 3.950 3.566 3.268 3.973 0.023 15 0 "[ . 1 . 2]" 1 688 1 1 LEU QD 1 18 PHE HA 3.840 . 3.840 2.939 2.504 3.430 . 0 0 "[ . 1 . 2]" 1 689 1 1 LEU QD 1 18 PHE QD 4.890 . 4.890 4.661 4.281 4.906 0.016 19 0 "[ . 1 . 2]" 1 690 1 1 LEU QD 1 19 CYS H 3.860 . 3.860 3.127 2.574 3.406 . 0 0 "[ . 1 . 2]" 1 691 1 1 LEU QD 1 19 CYS HA 4.660 . 4.660 4.093 3.593 4.449 . 0 0 "[ . 1 . 2]" 1 692 1 1 LEU QD 1 37 CYS HA 5.220 . 5.220 4.977 4.509 5.392 0.172 18 0 "[ . 1 . 2]" 1 693 1 1 LEU QD 1 38 SER H 5.440 . 5.440 4.948 4.531 5.408 . 0 0 "[ . 1 . 2]" 1 694 1 1 LEU QD 1 51 SER HA 3.920 . 3.920 2.356 2.084 2.738 . 0 0 "[ . 1 . 2]" 1 695 1 1 LEU QD 1 51 SER QB 4.680 . 4.680 3.029 2.474 3.422 . 0 0 "[ . 1 . 2]" 1 696 1 1 LEU QD 1 52 THR H 3.760 . 3.760 3.151 2.749 3.481 . 0 0 "[ . 1 . 2]" 1 697 1 1 LEU QD 1 52 THR HA 3.790 . 3.790 2.685 2.402 3.172 . 0 0 "[ . 1 . 2]" 1 698 1 1 LEU QD 1 52 THR HB 5.440 . 5.440 4.438 4.244 4.738 . 0 0 "[ . 1 . 2]" 1 699 1 1 LEU QD 1 53 ASP H 3.520 . 3.520 2.957 2.640 3.526 0.006 12 0 "[ . 1 . 2]" 1 700 1 1 LEU QD 1 53 ASP HA 3.260 . 3.260 2.464 2.051 3.191 . 0 0 "[ . 1 . 2]" 1 701 1 1 LEU QD 1 54 ARG H 4.320 . 4.320 3.840 3.003 4.068 . 0 0 "[ . 1 . 2]" 1 702 1 1 LEU QD 1 54 ARG HA 5.440 . 5.440 5.449 4.585 5.538 0.098 18 0 "[ . 1 . 2]" 1 703 1 1 LEU QD 1 55 CYS H 4.500 . 4.500 4.299 3.755 4.469 . 0 0 "[ . 1 . 2]" 1 704 1 2 LYS H 1 2 LYS QB 3.540 . 3.540 2.966 2.679 3.055 . 0 0 "[ . 1 . 2]" 1 705 1 2 LYS H 1 2 LYS QG 3.360 . 3.360 2.086 1.924 2.375 . 0 0 "[ . 1 . 2]" 1 706 1 2 LYS HA 1 2 LYS QG 3.510 . 3.510 3.313 2.541 3.381 . 0 0 "[ . 1 . 2]" 1 707 1 2 LYS HA 1 9 VAL QG 4.570 . 4.570 3.561 3.313 3.838 . 0 0 "[ . 1 . 2]" 1 708 1 2 LYS QB 1 3 CYS H 4.030 . 4.030 3.367 3.196 3.586 . 0 0 "[ . 1 . 2]" 1 709 1 2 LYS QB 1 3 CYS HA 5.030 . 5.030 4.441 4.190 4.590 . 0 0 "[ . 1 . 2]" 1 710 1 2 LYS QB 1 9 VAL QG 2.870 . 2.870 1.945 1.881 2.067 . 0 0 "[ . 1 . 2]" 1 711 1 2 LYS QB 1 10 VAL H 4.560 . 4.560 4.014 3.637 4.437 . 0 0 "[ . 1 . 2]" 1 712 1 2 LYS QB 1 11 THR HA 3.990 . 3.990 2.812 2.442 3.789 . 0 0 "[ . 1 . 2]" 1 713 1 2 LYS QB 1 12 CYS H 5.210 . 5.210 4.103 3.702 5.034 . 0 0 "[ . 1 . 2]" 1 714 1 2 LYS QB 1 53 ASP HA 5.340 . 5.340 4.942 3.169 5.282 . 0 0 "[ . 1 . 2]" 1 715 1 2 LYS QB 1 53 ASP QB 4.450 . 4.450 4.099 3.142 4.531 0.081 12 0 "[ . 1 . 2]" 1 716 1 2 LYS QB 1 54 ARG H 4.900 . 4.900 4.710 3.505 4.928 0.028 9 0 "[ . 1 . 2]" 1 717 1 2 LYS QG 1 9 VAL QG 4.020 . 4.020 2.778 2.361 3.792 . 0 0 "[ . 1 . 2]" 1 718 1 2 LYS QG 1 11 THR HA 4.750 . 4.750 4.598 3.163 4.793 0.043 3 0 "[ . 1 . 2]" 1 719 1 2 LYS QG 1 53 ASP HA 4.460 . 4.460 3.535 2.741 3.896 . 0 0 "[ . 1 . 2]" 1 720 1 2 LYS QG 1 53 ASP QB 3.150 . 3.150 2.294 1.910 3.187 0.037 17 0 "[ . 1 . 2]" 1 721 1 3 CYS H 1 9 VAL QG 3.980 . 3.980 3.413 2.976 3.801 . 0 0 "[ . 1 . 2]" 1 722 1 4 PHE H 1 9 VAL QG 5.440 . 5.440 4.116 3.699 4.395 . 0 0 "[ . 1 . 2]" 1 723 1 4 PHE HA 1 9 VAL QG 4.420 . 4.420 3.635 3.361 3.846 . 0 0 "[ . 1 . 2]" 1 724 1 4 PHE QB 1 5 GLN H 3.870 . 3.870 3.778 3.688 3.849 . 0 0 "[ . 1 . 2]" 1 725 1 4 PHE QB 1 7 GLY QA 4.960 . 4.960 2.577 2.145 3.056 . 0 0 "[ . 1 . 2]" 1 726 1 4 PHE QB 1 8 LYS H 5.340 . 5.340 4.030 3.554 4.493 . 0 0 "[ . 1 . 2]" 1 727 1 4 PHE QB 1 9 VAL H 5.340 . 5.340 5.134 4.548 5.291 . 0 0 "[ . 1 . 2]" 1 728 1 4 PHE QB 1 9 VAL HA 4.700 . 4.700 4.349 3.912 4.572 . 0 0 "[ . 1 . 2]" 1 729 1 4 PHE QB 1 35 GLN QE 3.440 . 3.440 2.509 1.939 3.358 . 0 0 "[ . 1 . 2]" 1 730 1 4 PHE QB 1 56 ASN HD22 3.920 . 3.920 3.194 2.802 3.556 . 0 0 "[ . 1 . 2]" 1 731 1 4 PHE QD 1 7 GLY QA 4.180 . 4.180 3.679 3.160 3.907 . 0 0 "[ . 1 . 2]" 1 732 1 4 PHE QD 1 9 VAL QG 3.510 . 3.510 3.048 2.758 3.472 . 0 0 "[ . 1 . 2]" 1 733 1 4 PHE QD 1 57 LYS QG 4.710 . 4.710 4.260 3.637 4.590 . 0 0 "[ . 1 . 2]" 1 734 1 4 PHE QE 1 9 VAL QG 3.080 . 3.080 2.430 2.260 2.741 . 0 0 "[ . 1 . 2]" 1 735 1 4 PHE QE 1 57 LYS QG 4.160 . 4.160 3.432 2.049 4.029 . 0 0 "[ . 1 . 2]" 1 736 1 5 GLN H 1 5 GLN QB 3.080 . 3.080 2.332 2.242 2.413 . 0 0 "[ . 1 . 2]" 1 737 1 5 GLN H 1 9 VAL QG 5.440 . 5.440 4.772 4.481 5.036 . 0 0 "[ . 1 . 2]" 1 738 1 5 GLN QB 1 5 GLN QG 2.380 . 2.380 2.081 2.009 2.095 . 0 0 "[ . 1 . 2]" 1 739 1 5 GLN QB 1 5 GLN HE21 3.520 . 3.520 1.843 1.745 1.931 . 0 0 "[ . 1 . 2]" 1 740 1 5 GLN QB 1 5 GLN HE22 3.940 . 3.940 3.239 3.140 3.445 . 0 0 "[ . 1 . 2]" 1 741 1 5 GLN QB 1 6 HIS H 3.280 . 3.280 2.601 2.516 2.737 . 0 0 "[ . 1 . 2]" 1 742 1 5 GLN QB 1 10 VAL MG1 3.810 . 3.810 3.090 2.356 3.817 0.007 7 0 "[ . 1 . 2]" 1 743 1 5 GLN QB 1 10 VAL MG2 3.220 . 3.220 1.917 1.835 2.011 . 0 0 "[ . 1 . 2]" 1 744 1 5 GLN QB 1 36 GLY QA 3.850 . 3.850 2.854 2.422 3.295 . 0 0 "[ . 1 . 2]" 1 745 1 6 HIS H 1 6 HIS QB 3.640 . 3.640 2.490 2.282 2.954 . 0 0 "[ . 1 . 2]" 1 746 1 6 HIS QB 1 8 LYS H 5.340 . 5.340 2.832 2.216 3.967 . 0 0 "[ . 1 . 2]" 1 747 1 8 LYS H 1 8 LYS QB 3.080 . 3.080 2.486 2.372 2.707 . 0 0 "[ . 1 . 2]" 1 748 1 8 LYS HA 1 9 VAL QG 4.110 . 4.110 3.489 3.328 3.797 . 0 0 "[ . 1 . 2]" 1 749 1 8 LYS QB 1 9 VAL H 3.190 . 3.190 2.557 2.357 2.904 . 0 0 "[ . 1 . 2]" 1 750 1 9 VAL H 1 9 VAL QG 3.120 . 3.120 2.039 1.952 2.173 . 0 0 "[ . 1 . 2]" 1 751 1 9 VAL QG 1 10 VAL H 3.320 . 3.320 2.896 2.558 3.101 . 0 0 "[ . 1 . 2]" 1 752 1 9 VAL QG 1 10 VAL HA 4.050 . 4.050 3.585 3.392 3.792 . 0 0 "[ . 1 . 2]" 1 753 1 9 VAL QG 1 54 ARG HA 4.620 . 4.620 3.610 3.039 4.001 . 0 0 "[ . 1 . 2]" 1 754 1 9 VAL QG 1 54 ARG QB 4.420 . 4.420 3.499 3.164 3.903 . 0 0 "[ . 1 . 2]" 1 755 1 9 VAL QG 1 54 ARG HG2 3.530 . 3.530 2.130 1.905 2.438 . 0 0 "[ . 1 . 2]" 1 756 1 9 VAL QG 1 54 ARG HG3 3.980 . 3.980 2.781 2.418 3.097 . 0 0 "[ . 1 . 2]" 1 757 1 9 VAL QG 1 54 ARG QD 3.470 . 3.470 2.343 1.898 3.216 . 0 0 "[ . 1 . 2]" 1 758 1 9 VAL QG 1 54 ARG HE 4.440 . 4.440 3.238 1.872 4.280 . 0 0 "[ . 1 . 2]" 1 759 1 15 ASP QB 1 16 MET H 3.950 . 3.950 2.860 2.637 3.266 . 0 0 "[ . 1 . 2]" 1 760 1 15 ASP QB 1 16 MET ME 3.480 . 3.480 3.178 2.745 3.472 . 0 0 "[ . 1 . 2]" 1 761 1 15 ASP QB 1 17 LYS H 5.340 . 5.340 5.025 4.803 5.402 0.062 6 0 "[ . 1 . 2]" 1 762 1 15 ASP QB 1 39 SER H 5.340 . 5.340 4.910 4.398 5.366 0.026 12 0 "[ . 1 . 2]" 1 763 1 15 ASP QB 1 39 SER QB 4.240 . 4.240 2.827 2.228 3.397 . 0 0 "[ . 1 . 2]" 1 764 1 16 MET HA 1 39 SER QB 5.000 . 5.000 3.507 3.033 4.016 . 0 0 "[ . 1 . 2]" 1 765 1 16 MET QG 1 39 SER QB 4.600 . 4.600 3.944 3.084 4.527 . 0 0 "[ . 1 . 2]" 1 766 1 16 MET ME 1 38 SER QB 5.340 . 5.340 4.763 4.368 5.298 . 0 0 "[ . 1 . 2]" 1 767 1 16 MET ME 1 39 SER QB 3.820 . 3.820 3.492 2.814 3.883 0.063 5 0 "[ . 1 . 2]" 1 768 1 17 LYS H 1 17 LYS QB 3.180 . 3.180 2.376 2.203 2.485 . 0 0 "[ . 1 . 2]" 1 769 1 17 LYS H 1 39 SER QB 4.600 . 4.600 4.238 3.912 4.597 . 0 0 "[ . 1 . 2]" 1 770 1 17 LYS QB 1 18 PHE H 3.750 . 3.750 3.062 2.890 3.318 . 0 0 "[ . 1 . 2]" 1 771 1 17 LYS QB 1 18 PHE QD 3.480 . 3.480 2.578 2.409 2.776 . 0 0 "[ . 1 . 2]" 1 772 1 17 LYS QB 1 18 PHE QE 3.480 . 3.480 2.860 2.742 2.977 . 0 0 "[ . 1 . 2]" 1 773 1 17 LYS QB 1 39 SER HA 3.960 . 3.960 3.620 2.952 3.985 0.025 20 0 "[ . 1 . 2]" 1 774 1 18 PHE QD 1 38 SER QB 5.340 . 5.340 4.124 3.108 4.603 . 0 0 "[ . 1 . 2]" 1 775 1 18 PHE QD 1 39 SER QB 5.340 . 5.340 5.190 4.918 5.363 0.023 6 0 "[ . 1 . 2]" 1 776 1 18 PHE QD 1 41 CYS QB 3.630 . 3.630 3.222 2.624 3.643 0.013 8 0 "[ . 1 . 2]" 1 777 1 19 CYS HA 1 56 ASN QB 5.340 . 5.340 4.469 3.807 5.159 . 0 0 "[ . 1 . 2]" 1 778 1 19 CYS HB3 1 56 ASN QB 3.940 . 3.940 2.748 2.067 3.344 . 0 0 "[ . 1 . 2]" 1 779 1 20 TYR HB2 1 47 ASN QD 4.920 . 4.920 2.557 1.892 3.394 . 0 0 "[ . 1 . 2]" 1 780 1 20 TYR HB3 1 47 ASN QD 4.340 . 4.340 2.969 2.494 3.925 . 0 0 "[ . 1 . 2]" 1 781 1 20 TYR QD 1 38 SER QB 3.160 . 3.160 2.082 1.864 2.506 . 0 0 "[ . 1 . 2]" 1 782 1 20 TYR QE 1 38 SER QB 4.220 . 4.220 2.464 1.995 2.868 . 0 0 "[ . 1 . 2]" 1 783 1 21 HIS HA 1 35 GLN QG 5.340 . 5.340 2.510 1.980 4.161 . 0 0 "[ . 1 . 2]" 1 784 1 21 HIS HB3 1 48 LYS QB 3.670 . 3.670 2.233 1.954 2.666 . 0 0 "[ . 1 . 2]" 1 785 1 21 HIS HB3 1 48 LYS QG 4.310 . 4.310 3.786 3.352 4.107 . 0 0 "[ . 1 . 2]" 1 786 1 21 HIS HD2 1 35 GLN QB 3.670 . 3.670 3.893 1.852 4.266 0.596 10 6 "[ *-* +* * . 2]" 1 787 1 21 HIS HD2 1 35 GLN QG 4.060 . 4.060 2.208 1.895 3.512 . 0 0 "[ . 1 . 2]" 1 788 1 21 HIS HD2 1 35 GLN QE 5.240 . 5.240 4.336 2.578 4.969 . 0 0 "[ . 1 . 2]" 1 789 1 22 ASN H 1 35 GLN QB 5.340 . 5.340 4.520 2.959 5.040 . 0 0 "[ . 1 . 2]" 1 790 1 22 ASN HA 1 47 ASN QB 4.030 . 4.030 3.354 2.683 3.780 . 0 0 "[ . 1 . 2]" 1 791 1 23 THR HA 1 24 GLY QA 5.340 . 5.340 4.076 3.794 4.334 . 0 0 "[ . 1 . 2]" 1 792 1 23 THR MG 1 46 ASN QB 4.960 . 4.960 4.999 4.119 5.389 0.429 3 0 "[ . 1 . 2]" 1 793 1 23 THR MG 1 48 LYS QB 4.810 . 4.810 4.390 2.712 4.905 0.095 18 0 "[ . 1 . 2]" 1 794 1 23 THR MG 1 48 LYS QG 5.340 . 5.340 3.819 2.509 5.330 . 0 0 "[ . 1 . 2]" 1 795 1 24 GLY QA 1 25 MET H 2.980 . 2.980 2.173 2.032 2.395 . 0 0 "[ . 1 . 2]" 1 796 1 25 MET H 1 25 MET QB 3.140 . 3.140 2.469 2.361 2.708 . 0 0 "[ . 1 . 2]" 1 797 1 25 MET H 1 25 MET QG 3.530 . 3.530 2.714 1.955 3.434 . 0 0 "[ . 1 . 2]" 1 798 1 25 MET HA 1 25 MET QG 3.560 . 3.560 2.580 2.394 3.363 . 0 0 "[ . 1 . 2]" 1 799 1 25 MET HA 1 26 PRO QB 5.230 . 5.230 4.632 4.405 4.810 . 0 0 "[ . 1 . 2]" 1 800 1 25 MET HA 1 26 PRO QD 2.900 . 2.900 2.091 1.970 2.239 . 0 0 "[ . 1 . 2]" 1 801 1 25 MET ME 1 26 PRO QD 4.570 . 4.570 4.399 2.217 5.338 0.768 8 5 "[ * *- + 1 . * 2]" 1 802 1 26 PRO QB 1 27 PHE H 3.780 . 3.780 3.480 2.863 3.638 . 0 0 "[ . 1 . 2]" 1 803 1 26 PRO QD 1 27 PHE H 4.960 . 4.960 4.800 4.713 4.896 . 0 0 "[ . 1 . 2]" 1 804 1 26 PRO QD 1 27 PHE QD 5.320 . 5.320 5.145 4.405 5.349 0.029 12 0 "[ . 1 . 2]" 1 805 1 27 PHE QD 1 28 ARG QG 5.340 . 5.340 4.961 4.406 5.405 0.065 17 0 "[ . 1 . 2]" 1 806 1 27 PHE QD 1 30 LEU QB 4.210 . 4.210 3.505 2.850 3.811 . 0 0 "[ . 1 . 2]" 1 807 1 28 ARG H 1 28 ARG QB 3.180 . 3.180 2.534 2.319 2.909 . 0 0 "[ . 1 . 2]" 1 808 1 28 ARG H 1 28 ARG QG 3.910 . 3.910 2.243 1.967 3.001 . 0 0 "[ . 1 . 2]" 1 809 1 28 ARG HA 1 28 ARG QG 3.540 . 3.540 2.830 2.382 3.386 . 0 0 "[ . 1 . 2]" 1 810 1 30 LEU H 1 30 LEU QB 3.000 . 3.000 2.564 2.341 2.816 . 0 0 "[ . 1 . 2]" 1 811 1 30 LEU QB 1 31 LYS H 4.010 . 4.010 3.873 3.554 4.010 . 0 0 "[ . 1 . 2]" 1 812 1 30 LEU QB 1 32 LEU QB 5.340 . 5.340 4.700 4.128 5.117 . 0 0 "[ . 1 . 2]" 1 813 1 31 LYS H 1 31 LYS QG 4.230 . 4.230 3.212 1.993 4.159 . 0 0 "[ . 1 . 2]" 1 814 1 32 LEU H 1 32 LEU QD 5.050 . 5.050 3.451 1.653 3.879 . 0 0 "[ . 1 . 2]" 1 815 1 32 LEU HA 1 32 LEU QD 3.570 . 3.570 2.438 1.987 3.462 . 0 0 "[ . 1 . 2]" 1 816 1 32 LEU QD 1 33 ILE H 4.270 . 4.270 3.128 2.662 4.354 0.084 19 0 "[ . 1 . 2]" 1 817 1 33 ILE MD 1 35 GLN QB 4.600 . 4.600 3.912 2.691 4.613 0.013 5 0 "[ . 1 . 2]" 1 818 1 33 ILE MD 1 35 GLN QG 4.180 . 4.180 2.671 2.202 3.431 . 0 0 "[ . 1 . 2]" 1 819 1 33 ILE MD 1 35 GLN QE 5.150 . 5.150 3.664 2.718 4.635 . 0 0 "[ . 1 . 2]" 1 820 1 35 GLN H 1 35 GLN QB 3.260 . 3.260 2.530 2.310 3.170 . 0 0 "[ . 1 . 2]" 1 821 1 35 GLN H 1 35 GLN QG 3.250 . 3.250 2.623 2.050 3.093 . 0 0 "[ . 1 . 2]" 1 822 1 35 GLN HA 1 35 GLN QG 3.520 . 3.520 2.535 2.362 3.259 . 0 0 "[ . 1 . 2]" 1 823 1 35 GLN QB 1 35 GLN QE 3.350 . 3.350 2.018 1.723 3.399 0.049 12 0 "[ . 1 . 2]" 1 824 1 35 GLN QB 1 56 ASN HD22 4.380 . 4.380 2.709 2.451 3.248 . 0 0 "[ . 1 . 2]" 1 825 1 35 GLN QE 1 35 GLN QG 3.100 . 3.100 2.590 2.115 2.731 . 0 0 "[ . 1 . 2]" 1 826 1 35 GLN QG 1 56 ASN HD21 4.340 . 4.340 3.589 2.994 4.045 . 0 0 "[ . 1 . 2]" 1 827 1 35 GLN QE 1 56 ASN HD21 5.340 . 5.340 3.952 3.313 4.860 . 0 0 "[ . 1 . 2]" 1 828 1 35 GLN QE 1 56 ASN HD22 5.340 . 5.340 3.948 2.944 4.777 . 0 0 "[ . 1 . 2]" 1 829 1 36 GLY H 1 56 ASN QB 4.830 . 4.830 4.347 3.968 4.799 . 0 0 "[ . 1 . 2]" 1 830 1 38 SER QB 1 39 SER H 3.580 . 3.580 3.404 3.238 3.553 . 0 0 "[ . 1 . 2]" 1 831 1 39 SER H 1 39 SER QB 3.450 . 3.450 2.311 2.210 2.464 . 0 0 "[ . 1 . 2]" 1 832 1 39 SER QB 1 40 SER H 3.820 . 3.820 2.771 2.321 3.221 . 0 0 "[ . 1 . 2]" 1 833 1 39 SER QB 1 40 SER HA 5.090 . 5.090 4.446 4.159 4.702 . 0 0 "[ . 1 . 2]" 1 834 1 41 CYS H 1 41 CYS QB 3.400 . 3.400 2.453 2.237 2.691 . 0 0 "[ . 1 . 2]" 1 835 1 41 CYS HA 1 47 ASN QD 5.230 . 5.230 3.913 3.440 4.345 . 0 0 "[ . 1 . 2]" 1 836 1 41 CYS QB 1 42 SER H 3.800 . 3.800 3.625 3.272 3.938 0.138 12 0 "[ . 1 . 2]" 1 837 1 41 CYS QB 1 49 CYS QB 3.670 . 3.670 2.667 2.208 3.130 . 0 0 "[ . 1 . 2]" 1 838 1 42 SER H 1 47 ASN QD 4.160 . 4.160 2.891 2.400 3.564 . 0 0 "[ . 1 . 2]" 1 839 1 42 SER QB 1 43 GLU H 3.700 . 3.700 3.474 2.329 3.821 0.121 19 0 "[ . 1 . 2]" 1 840 1 42 SER QB 1 44 THR MG 3.840 . 3.840 3.106 2.147 3.723 . 0 0 "[ . 1 . 2]" 1 841 1 42 SER QB 1 47 ASN QD 5.180 . 5.180 2.916 1.791 3.940 . 0 0 "[ . 1 . 2]" 1 842 1 44 THR H 1 47 ASN QD 5.190 . 5.190 3.867 3.369 5.192 0.002 10 0 "[ . 1 . 2]" 1 843 1 44 THR MG 1 47 ASN QD 4.570 . 4.570 4.151 2.772 4.612 0.042 18 0 "[ . 1 . 2]" 1 844 1 46 ASN H 1 46 ASN QD 5.340 . 5.340 4.446 4.226 4.591 . 0 0 "[ . 1 . 2]" 1 845 1 46 ASN QB 1 47 ASN H 4.470 . 4.470 2.695 2.240 3.444 . 0 0 "[ . 1 . 2]" 1 846 1 47 ASN H 1 47 ASN QB 3.220 . 3.220 2.345 2.216 2.436 . 0 0 "[ . 1 . 2]" 1 847 1 47 ASN QB 1 47 ASN QD 2.830 . 2.830 2.167 2.125 2.244 . 0 0 "[ . 1 . 2]" 1 848 1 47 ASN QB 1 48 LYS H 4.050 . 4.050 3.835 3.688 3.887 . 0 0 "[ . 1 . 2]" 1 849 1 48 LYS H 1 48 LYS QB 3.160 . 3.160 2.398 2.188 2.522 . 0 0 "[ . 1 . 2]" 1 850 1 48 LYS H 1 48 LYS QG 3.730 . 3.730 2.672 2.175 3.967 0.237 7 0 "[ . 1 . 2]" 1 851 1 48 LYS QG 1 49 CYS H 4.250 . 4.250 4.130 3.096 4.517 0.267 19 0 "[ . 1 . 2]" 1 852 1 50 CYS QB 1 51 SER H 3.280 . 3.280 2.698 2.593 2.875 . 0 0 "[ . 1 . 2]" 1 853 1 50 CYS QB 1 52 THR H 3.950 . 3.950 3.093 2.712 3.630 . 0 0 "[ . 1 . 2]" 1 854 1 50 CYS QB 1 55 CYS QB 4.840 . 4.840 2.494 2.195 3.184 . 0 0 "[ . 1 . 2]" 1 855 1 52 THR H 1 55 CYS QB 3.600 . 3.600 2.996 2.708 3.479 . 0 0 "[ . 1 . 2]" 1 856 1 53 ASP H 1 53 ASP QB 3.210 . 3.210 2.445 2.101 2.601 . 0 0 "[ . 1 . 2]" 1 857 1 53 ASP QB 1 54 ARG H 3.770 . 3.770 3.151 2.855 3.730 . 0 0 "[ . 1 . 2]" 1 858 1 55 CYS H 1 55 CYS QB 3.050 . 3.050 2.530 2.481 2.680 . 0 0 "[ . 1 . 2]" 1 859 1 56 ASN H 1 56 ASN QB 3.370 . 3.370 2.702 2.602 2.781 . 0 0 "[ . 1 . 2]" 1 860 1 56 ASN H 1 57 LYS QG 5.180 . 5.180 4.281 4.031 5.003 . 0 0 "[ . 1 . 2]" 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 32 _Distance_constraint_stats_list.Viol_count 91 _Distance_constraint_stats_list.Viol_total 105.340 _Distance_constraint_stats_list.Viol_max 0.401 _Distance_constraint_stats_list.Viol_rms 0.0307 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0082 _Distance_constraint_stats_list.Viol_average_violations_only 0.0579 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 1 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 2 LYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 3 CYS 0.979 0.112 19 0 "[ . 1 . 2]" 1 4 PHE 1.598 0.096 12 0 "[ . 1 . 2]" 1 5 GLN 0.886 0.112 19 0 "[ . 1 . 2]" 1 10 VAL 0.093 0.029 9 0 "[ . 1 . 2]" 1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 13 HIS 0.000 0.000 . 0 "[ . 1 . 2]" 1 16 MET 0.000 0.000 . 0 "[ . 1 . 2]" 1 18 PHE 0.000 0.000 . 0 "[ . 1 . 2]" 1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 20 TYR 1.333 0.401 15 0 "[ . 1 . 2]" 1 21 HIS 0.000 0.000 . 0 "[ . 1 . 2]" 1 36 GLY 1.333 0.401 15 0 "[ . 1 . 2]" 1 38 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 48 LYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 50 CYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 52 THR 1.182 0.099 1 0 "[ . 1 . 2]" 1 54 ARG 0.000 0.000 . 0 "[ . 1 . 2]" 1 55 CYS 1.357 0.099 1 0 "[ . 1 . 2]" 1 56 ASN 1.598 0.096 12 0 "[ . 1 . 2]" 1 57 LYS 0.174 0.055 11 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 3 CYS O 1 10 VAL H 2.200 . 2.200 1.903 1.794 2.006 . 0 0 "[ . 1 . 2]" 2 2 1 3 CYS O 1 10 VAL N 3.200 . 3.200 2.880 2.760 2.988 . 0 0 "[ . 1 . 2]" 2 3 1 3 CYS H 1 10 VAL O 2.200 . 2.200 2.107 1.921 2.229 0.029 9 0 "[ . 1 . 2]" 2 4 1 3 CYS N 1 10 VAL O 3.200 . 3.200 2.948 2.786 3.063 . 0 0 "[ . 1 . 2]" 2 5 1 19 CYS H 1 50 CYS O 2.200 . 2.200 1.748 1.674 1.884 . 0 0 "[ . 1 . 2]" 2 6 1 19 CYS N 1 50 CYS O 3.200 . 3.200 2.713 2.646 2.787 . 0 0 "[ . 1 . 2]" 2 7 1 20 TYR H 1 36 GLY O 2.200 . 2.200 1.787 1.723 1.867 . 0 0 "[ . 1 . 2]" 2 8 1 20 TYR N 1 36 GLY O 3.200 . 3.200 2.748 2.700 2.830 . 0 0 "[ . 1 . 2]" 2 9 1 18 PHE O 1 38 SER H 2.200 . 2.200 1.724 1.690 1.792 . 0 0 "[ . 1 . 2]" 2 10 1 18 PHE O 1 38 SER N 3.200 . 3.200 2.704 2.673 2.758 . 0 0 "[ . 1 . 2]" 2 11 1 2 LYS O 1 54 ARG H 2.200 . 2.200 1.939 1.719 2.115 . 0 0 "[ . 1 . 2]" 2 12 1 2 LYS O 1 54 ARG N 3.200 . 3.200 2.761 2.639 2.823 . 0 0 "[ . 1 . 2]" 2 13 1 13 HIS O 1 16 MET H 2.200 . 2.200 2.013 1.891 2.171 . 0 0 "[ . 1 . 2]" 2 14 1 13 HIS O 1 16 MET N 3.200 . 3.200 2.888 2.787 3.022 . 0 0 "[ . 1 . 2]" 2 15 1 18 PHE H 1 38 SER O 2.200 . 2.200 2.048 1.860 2.198 . 0 0 "[ . 1 . 2]" 2 16 1 18 PHE N 1 38 SER O 3.200 . 3.200 2.987 2.831 3.113 . 0 0 "[ . 1 . 2]" 2 17 1 1 LEU O 1 12 CYS H 2.200 . 2.200 1.838 1.690 2.105 . 0 0 "[ . 1 . 2]" 2 18 1 1 LEU O 1 12 CYS N 3.200 . 3.200 2.765 2.664 2.939 . 0 0 "[ . 1 . 2]" 2 19 1 19 CYS O 1 50 CYS H 2.200 . 2.200 1.902 1.788 2.123 . 0 0 "[ . 1 . 2]" 2 20 1 19 CYS O 1 50 CYS N 3.200 . 3.200 2.863 2.756 3.056 . 0 0 "[ . 1 . 2]" 2 21 1 21 HIS O 1 48 LYS H 2.200 . 2.200 1.855 1.739 2.014 . 0 0 "[ . 1 . 2]" 2 22 1 21 HIS O 1 48 LYS N 3.200 . 3.200 2.814 2.719 2.948 . 0 0 "[ . 1 . 2]" 2 23 1 52 THR O 1 55 CYS H 2.200 . 2.200 2.258 2.200 2.299 0.099 1 0 "[ . 1 . 2]" 2 24 1 52 THR O 1 55 CYS N 3.200 . 3.200 3.149 3.084 3.219 0.019 20 0 "[ . 1 . 2]" 2 25 1 4 PHE H 1 56 ASN OD1 1.700 . 1.700 1.774 1.731 1.796 0.096 12 0 "[ . 1 . 2]" 2 26 1 4 PHE N 1 56 ASN OD1 2.700 . 2.700 2.702 2.662 2.717 0.017 16 0 "[ . 1 . 2]" 2 27 1 55 CYS O 1 57 LYS H 2.200 . 2.200 2.123 1.896 2.255 0.055 11 0 "[ . 1 . 2]" 2 28 1 55 CYS O 1 57 LYS N 3.200 . 3.200 2.954 2.802 3.059 . 0 0 "[ . 1 . 2]" 2 29 1 3 CYS O 1 5 GLN H 2.200 . 2.200 2.201 1.966 2.312 0.112 19 0 "[ . 1 . 2]" 2 30 1 3 CYS O 1 5 GLN N 3.200 . 3.200 2.941 2.807 3.012 . 0 0 "[ . 1 . 2]" 2 31 1 20 TYR O 1 36 GLY H 2.200 . 2.200 2.166 1.896 2.601 0.401 15 0 "[ . 1 . 2]" 2 32 1 20 TYR O 1 36 GLY N 3.200 . 3.200 2.972 2.817 3.363 0.163 15 0 "[ . 1 . 2]" 2 stop_ save_
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