NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469246 | 1adz | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1adz 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 9 _Distance_constraint_stats_list.Viol_count 222 _Distance_constraint_stats_list.Viol_total 1601.679 _Distance_constraint_stats_list.Viol_max 0.631 _Distance_constraint_stats_list.Viol_rms 0.1517 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1977 _Distance_constraint_stats_list.Viol_average_violations_only 0.2405 _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 14 CYS 18.806 0.602 28 2 "[ . - . 2 . + 3]" 1 23 CYS 18.168 0.631 28 2 "[ . 1 . 2 .- + 3]" 1 39 CYS 16.415 0.529 27 1 "[ . 1 . 2 . + 3]" 1 47 CYS 18.168 0.631 28 2 "[ . 1 . 2 .- + 3]" 1 60 CYS 16.415 0.529 27 1 "[ . 1 . 2 . + 3]" 1 64 CYS 18.806 0.602 28 2 "[ . - . 2 . + 3]" 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 14 CYS SG 1 64 CYS SG . . 2.000 2.318 2.105 2.602 0.602 28 2 "[ . - . 2 . + 3]" 1 2 1 23 CYS SG 1 47 CYS SG . . 2.000 2.293 1.984 2.631 0.631 28 2 "[ . 1 . 2 .- + 3]" 1 3 1 39 CYS SG 1 60 CYS SG . . 2.000 2.236 1.963 2.529 0.529 27 1 "[ . 1 . 2 . + 3]" 1 4 1 14 CYS SG 1 64 CYS CB . . 3.000 3.231 3.076 3.412 0.412 5 0 "[ . 1 . 2 . 3]" 1 5 1 23 CYS SG 1 47 CYS CB . . 3.000 3.171 2.955 3.381 0.381 28 0 "[ . 1 . 2 . 3]" 1 6 1 39 CYS SG 1 60 CYS CB . . 3.000 2.960 2.791 3.113 0.113 29 0 "[ . 1 . 2 . 3]" 1 7 1 14 CYS CB 1 64 CYS SG . . 3.000 3.049 2.872 3.326 0.326 10 0 "[ . 1 . 2 . 3]" 1 8 1 23 CYS CB 1 47 CYS SG . . 3.000 3.123 2.887 3.340 0.340 11 0 "[ . 1 . 2 . 3]" 1 9 1 39 CYS CB 1 60 CYS SG . . 3.000 3.291 3.136 3.512 0.512 27 1 "[ . 1 . 2 . + 3]" 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 728 _Distance_constraint_stats_list.Viol_count 2349 _Distance_constraint_stats_list.Viol_total 11632.982 _Distance_constraint_stats_list.Viol_max 0.975 _Distance_constraint_stats_list.Viol_rms 0.0703 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0178 _Distance_constraint_stats_list.Viol_average_violations_only 0.1651 _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 9 LEU 1.260 0.607 17 1 "[ . 1 . + 2 . 3]" 1 10 LYS 2.789 0.318 13 0 "[ . 1 . 2 . 3]" 1 11 PRO 15.704 0.607 17 1 "[ . 1 . + 2 . 3]" 1 12 ASP 0.733 0.134 2 0 "[ . 1 . 2 . 3]" 1 13 PHE 26.293 0.496 10 0 "[ . 1 . 2 . 3]" 1 14 CYS 3.624 0.188 23 0 "[ . 1 . 2 . 3]" 1 15 PHE 8.302 0.344 18 0 "[ . 1 . 2 . 3]" 1 16 LEU 22.892 0.561 27 3 "[ - 1 . 2 . + *3]" 1 17 GLU 10.307 0.561 27 4 "[ - 1 * 2 . + *3]" 1 18 GLU 18.039 0.582 23 2 "[ . 1 - 2 + . 3]" 1 19 ASP 1.899 0.239 19 0 "[ . 1 . 2 . 3]" 1 20 PRO 17.462 0.582 23 2 "[ . 1 . - 2 + . 3]" 1 21 GLY 1.732 0.742 5 1 "[ + 1 . 2 . 3]" 1 22 ILE 16.381 0.742 5 18 "[****+ - **** * * * * **** 3]" 1 23 CYS 0.417 0.154 6 0 "[ . 1 . 2 . 3]" 1 24 ARG 2.648 0.275 17 0 "[ . 1 . 2 . 3]" 1 25 GLY 5.030 0.461 8 0 "[ . 1 . 2 . 3]" 1 26 TYR 5.946 0.369 22 0 "[ . 1 . 2 . 3]" 1 27 ILE 10.649 0.461 8 0 "[ . 1 . 2 . 3]" 1 28 THR 28.461 0.654 14 9 "[ *.- * +. **2 *** 3]" 1 29 ARG 28.559 0.746 30 4 "[ .* 1 . 2* .- +]" 1 30 TYR 43.572 0.517 11 4 "[ * 1+ . - 2 . * 3]" 1 31 PHE 21.075 0.482 22 0 "[ . 1 . 2 . 3]" 1 32 TYR 8.787 0.348 6 0 "[ . 1 . 2 . 3]" 1 33 ASN 6.911 0.422 21 0 "[ . 1 . 2 . 3]" 1 34 ASN 12.298 0.422 21 0 "[ . 1 . 2 . 3]" 1 35 GLN 10.409 0.507 26 4 "[* - . 1 . * 2 .+ 3]" 1 36 THR 10.495 0.632 15 6 "[ . 1 + -2 * * **]" 1 37 LYS 5.650 0.348 6 0 "[ . 1 . 2 . 3]" 1 38 GLN 17.059 0.632 15 6 "[ . 1 + -2 * * **]" 1 39 CYS 12.796 0.420 15 0 "[ . 1 . 2 . 3]" 1 40 GLU 8.443 0.420 15 0 "[ . 1 . 2 . 3]" 1 41 ARG 38.783 0.517 11 4 "[ * 1+ . - 2 . * 3]" 1 42 PHE 23.944 0.503 18 1 "[ . 1 . + 2 . 3]" 1 43 LYS 19.175 0.654 14 9 "[ *.- * +. **2 *** 3]" 1 44 TYR 6.990 0.372 5 0 "[ . 1 . 2 . 3]" 1 45 GLY 2.440 0.369 22 0 "[ . 1 . 2 . 3]" 1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]" 1 48 LEU 3.266 0.388 7 0 "[ . 1 . 2 . 3]" 1 49 GLY 15.461 0.689 24 17 "[****. - **** * * * * +*** 3]" 1 50 ASN 2.234 0.362 22 0 "[ . 1 . 2 . 3]" 1 51 MET 6.359 0.589 17 6 "[ * - * * . + *2 . 3]" 1 52 ASN 14.610 0.370 11 0 "[ . 1 . 2 . 3]" 1 53 ASN 9.830 0.627 6 1 "[ .+ 1 . 2 . 3]" 1 54 PHE 52.331 0.975 6 16 "[- **.+ * 1 ******* * ** * 3]" 1 55 GLU 19.425 0.746 30 3 "[ . 1 . 2* .- +]" 1 56 THR 0.652 0.132 20 0 "[ . 1 . 2 . 3]" 1 57 LEU 18.273 0.431 21 0 "[ . 1 . 2 . 3]" 1 58 GLU 9.090 0.431 21 0 "[ . 1 . 2 . 3]" 1 59 GLU 7.392 0.975 6 6 "[ .+ 1 - ** *. * 3]" 1 60 CYS 31.173 0.660 17 13 "[- **.* * 1 ***+* 2 * * * 3]" 1 61 LYS 18.082 0.452 15 0 "[ . 1 . 2 . 3]" 1 62 ASN 0.442 0.295 12 0 "[ . 1 . 2 . 3]" 1 63 ILE 9.872 0.463 28 0 "[ . 1 . 2 . 3]" 1 64 CYS 15.399 0.351 22 0 "[ . 1 . 2 . 3]" 1 65 GLU 5.712 0.213 19 0 "[ . 1 . 2 . 3]" 1 66 ASP 7.170 0.233 7 0 "[ . 1 . 2 . 3]" 1 67 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]" 1 68 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]" 1 69 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]" 1 71 PHE 0.302 0.233 7 0 "[ . 1 . 2 . 3]" 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 30 TYR HE2 1 39 CYS HB3 . . 5.500 5.704 5.593 5.800 0.300 25 0 "[ . 1 . 2 . 3]" 2 2 1 32 TYR QB 1 39 CYS HA . . 4.180 3.850 3.684 3.991 . 0 0 "[ . 1 . 2 . 3]" 2 3 1 32 TYR HA 1 39 CYS HB2 . . 5.000 4.602 4.402 4.729 . 0 0 "[ . 1 . 2 . 3]" 2 4 1 32 TYR HA 1 33 ASN QB . . 5.000 4.166 4.121 4.216 . 0 0 "[ . 1 . 2 . 3]" 2 5 1 32 TYR H 1 52 ASN QD . . 3.490 2.315 1.978 2.954 . 0 0 "[ . 1 . 2 . 3]" 2 6 1 31 PHE HD2 1 32 TYR H . . 4.240 3.848 3.499 4.151 . 0 0 "[ . 1 . 2 . 3]" 2 7 1 31 PHE H 1 40 GLU H . . 3.520 2.678 2.308 2.846 . 0 0 "[ . 1 . 2 . 3]" 2 8 1 30 TYR H 1 54 PHE H . . 3.670 3.083 2.472 3.677 0.007 18 0 "[ . 1 . 2 . 3]" 2 9 1 29 ARG H 1 42 PHE H . . 4.030 3.711 3.092 4.049 0.019 10 0 "[ . 1 . 2 . 3]" 2 10 1 55 GLU H 1 56 THR H . . 3.890 2.070 1.871 2.511 . 0 0 "[ . 1 . 2 . 3]" 2 11 1 54 PHE H 1 54 PHE QD . . 3.410 2.344 2.036 2.843 . 0 0 "[ . 1 . 2 . 3]" 2 12 1 42 PHE HE1 1 54 PHE H . . 4.700 2.967 2.441 3.465 . 0 0 "[ . 1 . 2 . 3]" 2 13 1 31 PHE H 1 42 PHE HD1 . . 5.100 3.249 3.031 3.472 . 0 0 "[ . 1 . 2 . 3]" 2 14 1 31 PHE H 1 31 PHE HD1 . . 3.180 2.531 2.338 2.733 . 0 0 "[ . 1 . 2 . 3]" 2 15 1 42 PHE H 1 42 PHE HD1 . . 3.430 2.268 2.016 2.631 . 0 0 "[ . 1 . 2 . 3]" 2 16 1 30 TYR QD 1 31 PHE H . . 4.870 4.148 3.971 4.247 . 0 0 "[ . 1 . 2 . 3]" 2 17 1 27 ILE H 1 44 TYR H . . 4.110 2.179 1.764 3.149 . 0 0 "[ . 1 . 2 . 3]" 2 18 1 33 ASN H 1 40 GLU H . . 4.780 3.011 2.645 3.286 . 0 0 "[ . 1 . 2 . 3]" 2 19 1 31 PHE HD1 1 40 GLU H . . 4.880 3.785 3.494 3.964 . 0 0 "[ . 1 . 2 . 3]" 2 20 1 18 GLU H 1 31 PHE HD2 . . 4.630 3.337 2.666 4.023 . 0 0 "[ . 1 . 2 . 3]" 2 21 1 18 GLU H 1 31 PHE HE2 . . 4.080 2.763 2.153 3.479 . 0 0 "[ . 1 . 2 . 3]" 2 22 1 30 TYR H 1 42 PHE HD1 . . 4.390 3.937 3.610 4.340 . 0 0 "[ . 1 . 2 . 3]" 2 23 1 30 TYR QD 1 40 GLU H . . 4.910 4.873 4.492 4.988 0.078 15 0 "[ . 1 . 2 . 3]" 2 24 1 30 TYR H 1 30 TYR HE1 . . 4.880 4.810 4.535 4.928 0.048 24 0 "[ . 1 . 2 . 3]" 2 25 1 30 TYR H 1 30 TYR QD . . 3.490 2.439 2.169 2.578 . 0 0 "[ . 1 . 2 . 3]" 2 26 1 61 LYS H 1 62 ASN H . . 3.340 2.488 2.372 2.553 . 0 0 "[ . 1 . 2 . 3]" 2 27 1 57 LEU H 1 58 GLU H . . 3.430 2.746 2.578 2.844 . 0 0 "[ . 1 . 2 . 3]" 2 28 1 35 GLN H 1 37 LYS H . . 3.950 3.765 3.585 3.898 . 0 0 "[ . 1 . 2 . 3]" 2 29 1 17 GLU H 1 52 ASN QD . . 5.060 4.934 4.598 5.341 0.281 18 0 "[ . 1 . 2 . 3]" 2 30 1 51 MET H 1 52 ASN H . . 3.910 2.760 2.129 4.048 0.138 4 0 "[ . 1 . 2 . 3]" 2 31 1 58 GLU H 1 59 GLU H . . 3.630 2.770 2.557 2.899 . 0 0 "[ . 1 . 2 . 3]" 2 32 1 61 LYS H 1 63 ILE H . . 4.720 3.976 3.808 4.197 . 0 0 "[ . 1 . 2 . 3]" 2 33 1 33 ASN H 1 34 ASN H . . 4.870 4.496 4.399 4.559 . 0 0 "[ . 1 . 2 . 3]" 2 34 1 65 GLU H 1 66 ASP H . . 4.180 2.994 2.838 3.093 . 0 0 "[ . 1 . 2 . 3]" 2 35 1 63 ILE H 1 64 CYS H . . 3.270 2.594 2.439 2.715 . 0 0 "[ . 1 . 2 . 3]" 2 36 1 64 CYS H 1 65 GLU H . . 3.140 3.078 2.972 3.268 0.128 6 0 "[ . 1 . 2 . 3]" 2 37 1 33 ASN HD22 1 34 ASN H . . 5.090 5.308 5.043 5.512 0.422 21 0 "[ . 1 . 2 . 3]" 2 38 1 31 PHE HE2 1 34 ASN H . . 4.520 4.466 3.847 4.595 0.075 19 0 "[ . 1 . 2 . 3]" 2 39 1 35 GLN H 1 36 THR H . . 3.060 2.789 2.595 2.965 . 0 0 "[ . 1 . 2 . 3]" 2 40 1 29 ARG H 1 42 PHE HD1 . . 5.220 4.501 4.176 4.686 . 0 0 "[ . 1 . 2 . 3]" 2 41 1 12 ASP H 1 13 PHE H . . 3.820 2.617 2.585 2.677 . 0 0 "[ . 1 . 2 . 3]" 2 42 1 42 PHE HD2 1 43 LYS H . . 4.030 3.519 2.856 4.136 0.106 6 0 "[ . 1 . 2 . 3]" 2 43 1 60 CYS H 1 61 LYS H . . 3.520 2.592 2.520 2.695 . 0 0 "[ . 1 . 2 . 3]" 2 44 1 30 TYR HE2 1 41 ARG H . . 5.420 4.833 4.525 5.067 . 0 0 "[ . 1 . 2 . 3]" 2 45 1 30 TYR QD 1 41 ARG H . . 5.040 4.141 3.909 4.394 . 0 0 "[ . 1 . 2 . 3]" 2 46 1 52 ASN H 1 53 ASN H . . 4.680 3.877 2.865 4.284 . 0 0 "[ . 1 . 2 . 3]" 2 47 1 62 ASN H 1 63 ILE H . . 3.720 2.824 2.727 2.914 . 0 0 "[ . 1 . 2 . 3]" 2 48 1 31 PHE HD2 1 52 ASN QD . . 3.560 1.995 1.823 2.468 . 0 0 "[ . 1 . 2 . 3]" 2 49 1 37 LYS H 1 38 GLN H . . 3.290 3.025 2.617 3.252 . 0 0 "[ . 1 . 2 . 3]" 2 50 1 36 THR H 1 37 LYS H . . 2.930 2.155 1.967 2.574 . 0 0 "[ . 1 . 2 . 3]" 2 51 1 60 CYS H 1 62 ASN H . . 4.910 4.289 3.951 4.454 . 0 0 "[ . 1 . 2 . 3]" 2 52 1 30 TYR HE1 1 57 LEU H . . 4.160 4.150 3.644 4.293 0.133 15 0 "[ . 1 . 2 . 3]" 2 53 1 30 TYR QD 1 57 LEU H . . 4.400 3.775 3.498 3.974 . 0 0 "[ . 1 . 2 . 3]" 2 54 1 53 ASN H 1 54 PHE QE . . 4.870 4.180 3.506 4.713 . 0 0 "[ . 1 . 2 . 3]" 2 55 1 32 TYR H 1 54 PHE QD . . 4.840 3.495 3.314 3.682 . 0 0 "[ . 1 . 2 . 3]" 2 56 1 54 PHE QD 1 55 GLU H . . 4.740 3.902 3.800 4.047 . 0 0 "[ . 1 . 2 . 3]" 2 57 1 16 LEU H 1 17 GLU H . . 5.300 4.592 4.405 4.666 . 0 0 "[ . 1 . 2 . 3]" 2 58 1 33 ASN HD22 1 35 GLN H . . 4.510 3.918 3.455 4.289 . 0 0 "[ . 1 . 2 . 3]" 2 59 1 16 LEU H 1 52 ASN QD . . 4.840 3.529 2.773 4.142 . 0 0 "[ . 1 . 2 . 3]" 2 60 1 53 ASN H 1 54 PHE QD . . 4.930 3.916 3.337 4.599 . 0 0 "[ . 1 . 2 . 3]" 2 61 1 59 GLU H 1 60 CYS H . . 3.340 2.704 2.582 2.874 . 0 0 "[ . 1 . 2 . 3]" 2 62 1 30 TYR HA 1 31 PHE H . . 2.980 2.392 2.326 2.469 . 0 0 "[ . 1 . 2 . 3]" 2 63 1 30 TYR HA 1 42 PHE H . . 4.210 2.705 2.344 3.264 . 0 0 "[ . 1 . 2 . 3]" 2 64 1 31 PHE HA 1 32 TYR H . . 3.060 2.277 2.223 2.370 . 0 0 "[ . 1 . 2 . 3]" 2 65 1 31 PHE HA 1 54 PHE H . . 5.080 3.295 3.047 3.619 . 0 0 "[ . 1 . 2 . 3]" 2 66 1 31 PHE H 1 41 ARG HA . . 4.730 3.931 3.811 4.096 . 0 0 "[ . 1 . 2 . 3]" 2 67 1 53 ASN HA 1 54 PHE H . . 3.050 2.383 2.182 2.645 . 0 0 "[ . 1 . 2 . 3]" 2 68 1 54 PHE HA 1 55 GLU H . . 3.110 2.511 2.395 2.701 . 0 0 "[ . 1 . 2 . 3]" 2 69 1 41 ARG HA 1 42 PHE H . . 2.940 2.219 2.180 2.340 . 0 0 "[ . 1 . 2 . 3]" 2 70 1 19 ASP HA 1 21 GLY H . . 4.820 3.573 3.150 4.950 0.130 2 0 "[ . 1 . 2 . 3]" 2 71 1 20 PRO HA 1 21 GLY H . . 3.970 3.310 2.382 3.623 . 0 0 "[ . 1 . 2 . 3]" 2 72 1 42 PHE HA 1 43 LYS H . . 3.000 2.360 2.228 2.633 . 0 0 "[ . 1 . 2 . 3]" 2 73 1 50 ASN HA 1 51 MET H . . 3.250 2.844 2.657 3.030 . 0 0 "[ . 1 . 2 . 3]" 2 74 1 33 ASN H 1 39 CYS HA . . 3.890 2.813 2.664 2.997 . 0 0 "[ . 1 . 2 . 3]" 2 75 1 38 GLN HA 1 39 CYS H . . 3.460 2.704 2.363 2.985 . 0 0 "[ . 1 . 2 . 3]" 2 76 1 49 GLY QA 1 50 ASN H . . 3.380 2.244 2.162 2.455 . 0 0 "[ . 1 . 2 . 3]" 2 77 1 32 TYR HA 1 40 GLU H . . 4.070 3.331 3.147 3.505 . 0 0 "[ . 1 . 2 . 3]" 2 78 1 17 GLU HA 1 18 GLU H . . 2.840 2.343 2.190 2.661 . 0 0 "[ . 1 . 2 . 3]" 2 79 1 44 TYR HA 1 45 GLY H . . 3.590 2.802 2.176 3.641 0.051 12 0 "[ . 1 . 2 . 3]" 2 80 1 29 ARG HA 1 30 TYR H . . 3.340 2.595 2.369 2.706 . 0 0 "[ . 1 . 2 . 3]" 2 81 1 26 TYR HA 1 27 ILE H . . 2.950 2.237 2.176 2.355 . 0 0 "[ . 1 . 2 . 3]" 2 82 1 56 THR HB 1 58 GLU H . . 3.380 3.097 2.846 3.327 . 0 0 "[ . 1 . 2 . 3]" 2 83 1 27 ILE HA 1 28 THR H . . 3.200 2.830 2.182 3.115 . 0 0 "[ . 1 . 2 . 3]" 2 84 1 16 LEU HA 1 17 GLU H . . 2.670 2.225 2.181 2.424 . 0 0 "[ . 1 . 2 . 3]" 2 85 1 33 ASN HA 1 34 ASN H . . 2.940 2.185 2.180 2.202 . 0 0 "[ . 1 . 2 . 3]" 2 86 1 43 LYS HA 1 44 TYR H . . 2.890 2.499 2.199 2.876 . 0 0 "[ . 1 . 2 . 3]" 2 87 1 29 ARG H 1 43 LYS HA . . 4.890 2.727 2.195 3.237 . 0 0 "[ . 1 . 2 . 3]" 2 88 1 28 THR HA 1 29 ARG H . . 2.710 2.492 2.283 2.693 . 0 0 "[ . 1 . 2 . 3]" 2 89 1 11 PRO HA 1 12 ASP H . . 2.900 2.168 2.146 2.194 . 0 0 "[ . 1 . 2 . 3]" 2 90 1 33 ASN HA 1 52 ASN QD . . 4.650 3.767 3.349 4.594 . 0 0 "[ . 1 . 2 . 3]" 2 91 1 9 LEU HA 1 10 LYS H . . 3.360 2.776 2.184 3.430 0.070 11 0 "[ . 1 . 2 . 3]" 2 92 1 56 THR HA 1 57 LEU H . . 3.520 2.323 2.277 2.398 . 0 0 "[ . 1 . 2 . 3]" 2 93 1 56 THR HB 1 57 LEU H . . 3.240 3.075 2.833 3.269 0.029 22 0 "[ . 1 . 2 . 3]" 2 94 1 36 THR HA 1 37 LYS H . . 3.630 3.194 3.051 3.401 . 0 0 "[ . 1 . 2 . 3]" 2 95 1 64 CYS HA 1 65 GLU H . . 4.650 3.592 3.563 3.612 . 0 0 "[ . 1 . 2 . 3]" 2 96 1 13 PHE HA 1 14 CYS H . . 4.370 3.559 3.538 3.594 . 0 0 "[ . 1 . 2 . 3]" 2 97 1 13 PHE HA 1 16 LEU H . . 3.960 3.372 2.961 3.708 . 0 0 "[ . 1 . 2 . 3]" 2 98 1 56 THR HB 1 59 GLU H . . 4.460 2.636 2.193 2.933 . 0 0 "[ . 1 . 2 . 3]" 2 99 1 12 ASP HA 1 15 PHE QD . . 3.220 2.071 1.972 2.567 . 0 0 "[ . 1 . 2 . 3]" 2 100 1 62 ASN HA 1 63 ILE H . . 4.770 3.613 3.598 3.630 . 0 0 "[ . 1 . 2 . 3]" 2 101 1 29 ARG HE 1 55 GLU HA . . 5.090 4.089 2.568 4.859 . 0 0 "[ . 1 . 2 . 3]" 2 102 1 32 TYR HA 1 33 ASN H . . 2.870 2.207 2.176 2.295 . 0 0 "[ . 1 . 2 . 3]" 2 103 1 12 ASP HA 1 13 PHE H . . 3.990 3.554 3.539 3.579 . 0 0 "[ . 1 . 2 . 3]" 2 104 1 14 CYS HA 1 15 PHE H . . 4.590 3.582 3.558 3.599 . 0 0 "[ . 1 . 2 . 3]" 2 105 1 35 GLN HA 1 36 THR H . . 3.820 3.558 3.466 3.618 . 0 0 "[ . 1 . 2 . 3]" 2 106 1 36 THR HB 1 38 GLN H . . 4.670 4.369 3.532 4.691 0.021 4 0 "[ . 1 . 2 . 3]" 2 107 1 32 TYR H 1 32 TYR QB . . 3.240 2.262 2.221 2.317 . 0 0 "[ . 1 . 2 . 3]" 2 108 1 28 THR H 1 28 THR HB . . 3.360 3.176 2.458 3.488 0.128 19 0 "[ . 1 . 2 . 3]" 2 109 1 20 PRO HD3 1 21 GLY H . . 4.810 3.935 3.665 5.149 0.339 5 0 "[ . 1 . 2 . 3]" 2 110 1 58 GLU HA 1 61 LYS H . . 4.580 3.289 3.124 3.403 . 0 0 "[ . 1 . 2 . 3]" 2 111 1 24 ARG HA 1 25 GLY H . . 3.770 3.047 2.278 3.635 . 0 0 "[ . 1 . 2 . 3]" 2 112 1 59 GLU HA 1 62 ASN H . . 3.980 3.337 3.093 3.538 . 0 0 "[ . 1 . 2 . 3]" 2 113 1 51 MET HA 1 52 ASN H . . 4.260 3.525 3.003 3.634 . 0 0 "[ . 1 . 2 . 3]" 2 114 1 25 GLY H 1 45 GLY QA . . 4.580 2.924 1.902 4.145 . 0 0 "[ . 1 . 2 . 3]" 2 115 1 59 GLU H 1 59 GLU HA . . 3.060 2.835 2.785 2.875 . 0 0 "[ . 1 . 2 . 3]" 2 116 1 18 GLU HA 1 19 ASP H . . 3.100 2.274 2.181 2.426 . 0 0 "[ . 1 . 2 . 3]" 2 117 1 58 GLU HA 1 59 GLU H . . 4.160 3.584 3.535 3.624 . 0 0 "[ . 1 . 2 . 3]" 2 118 1 37 LYS HA 1 38 GLN H . . 3.290 2.713 2.638 2.817 . 0 0 "[ . 1 . 2 . 3]" 2 119 1 36 THR H 1 37 LYS HA . . 4.330 4.115 3.961 4.356 0.026 22 0 "[ . 1 . 2 . 3]" 2 120 1 59 GLU HA 1 60 CYS H . . 4.550 3.613 3.597 3.624 . 0 0 "[ . 1 . 2 . 3]" 2 121 1 51 MET HA 1 53 ASN H . . 4.970 4.269 3.364 5.036 0.066 22 0 "[ . 1 . 2 . 3]" 2 122 1 31 PHE HB2 1 32 TYR H . . 3.520 3.089 2.784 3.323 . 0 0 "[ . 1 . 2 . 3]" 2 123 1 54 PHE H 1 54 PHE HB2 . . 4.390 2.526 2.462 2.604 . 0 0 "[ . 1 . 2 . 3]" 2 124 1 54 PHE H 1 54 PHE HB3 . . 3.410 3.641 3.574 3.740 0.330 30 0 "[ . 1 . 2 . 3]" 2 125 1 39 CYS H 1 39 CYS HB2 . . 3.770 2.360 2.232 2.471 . 0 0 "[ . 1 . 2 . 3]" 2 126 1 39 CYS HB2 1 40 GLU H . . 4.430 4.356 4.145 4.442 0.012 25 0 "[ . 1 . 2 . 3]" 2 127 1 54 PHE HB2 1 55 GLU H . . 3.490 3.408 3.013 3.705 0.215 30 0 "[ . 1 . 2 . 3]" 2 128 1 31 PHE QB 1 40 GLU H . . 5.790 4.647 4.554 4.741 . 0 0 "[ . 1 . 2 . 3]" 2 129 1 30 TYR H 1 30 TYR HB3 . . 4.040 3.815 3.739 3.850 . 0 0 "[ . 1 . 2 . 3]" 2 130 1 41 ARG H 1 41 ARG QD . . 5.510 3.958 3.450 4.401 . 0 0 "[ . 1 . 2 . 3]" 2 131 1 60 CYS HB3 1 61 LYS H . . 3.340 3.019 2.933 3.082 . 0 0 "[ . 1 . 2 . 3]" 2 132 1 34 ASN H 1 34 ASN QB . . 3.520 2.344 2.187 2.720 . 0 0 "[ . 1 . 2 . 3]" 2 133 1 52 ASN H 1 52 ASN HB2 . . 3.560 2.372 2.200 2.788 . 0 0 "[ . 1 . 2 . 3]" 2 134 1 33 ASN QB 1 33 ASN HD21 . . 3.070 2.246 2.162 2.266 . 0 0 "[ . 1 . 2 . 3]" 2 135 1 50 ASN HB2 1 50 ASN HD22 . . 3.820 3.635 3.453 3.946 0.126 22 0 "[ . 1 . 2 . 3]" 2 136 1 42 PHE HB3 1 43 LYS H . . 4.110 4.148 3.793 4.357 0.247 6 0 "[ . 1 . 2 . 3]" 2 137 1 42 PHE HB2 1 43 LYS H . . 3.380 2.889 2.400 3.234 . 0 0 "[ . 1 . 2 . 3]" 2 138 1 52 ASN H 1 52 ASN HB3 . . 3.460 2.930 2.534 3.626 0.166 21 0 "[ . 1 . 2 . 3]" 2 139 1 62 ASN H 1 62 ASN HB2 . . 3.200 2.169 2.057 2.443 . 0 0 "[ . 1 . 2 . 3]" 2 140 1 50 ASN HB2 1 51 MET H . . 3.050 1.940 1.871 1.998 . 0 0 "[ . 1 . 2 . 3]" 2 141 1 50 ASN HB3 1 51 MET H . . 3.460 3.453 3.294 3.536 0.076 15 0 "[ . 1 . 2 . 3]" 2 142 1 33 ASN H 1 33 ASN QB . . 3.430 2.317 2.236 2.392 . 0 0 "[ . 1 . 2 . 3]" 2 143 1 54 PHE HB2 1 56 THR H . . 4.100 3.743 2.762 4.232 0.132 20 0 "[ . 1 . 2 . 3]" 2 144 1 33 ASN QB 1 33 ASN HD22 . . 3.630 3.251 3.248 3.253 . 0 0 "[ . 1 . 2 . 3]" 2 145 1 33 ASN QB 1 36 THR H . . 4.700 2.873 2.685 3.159 . 0 0 "[ . 1 . 2 . 3]" 2 146 1 15 PHE H 1 15 PHE HB2 . . 3.270 2.688 2.592 2.784 . 0 0 "[ . 1 . 2 . 3]" 2 147 1 12 ASP QB 1 13 PHE H . . 5.340 2.920 2.615 3.545 . 0 0 "[ . 1 . 2 . 3]" 2 148 1 29 ARG QD 1 53 ASN HD22 . . 4.340 3.448 2.000 4.967 0.627 6 1 "[ .+ 1 . 2 . 3]" 2 149 1 30 TYR HB2 1 31 PHE H . . 4.530 3.775 3.605 3.915 . 0 0 "[ . 1 . 2 . 3]" 2 150 1 55 GLU H 1 55 GLU QG . . 3.310 2.475 2.016 2.929 . 0 0 "[ . 1 . 2 . 3]" 2 151 1 39 CYS HB3 1 40 GLU H . . 3.820 3.369 3.037 3.592 . 0 0 "[ . 1 . 2 . 3]" 2 152 1 40 GLU H 1 40 GLU QG . . 4.510 2.919 2.299 3.772 . 0 0 "[ . 1 . 2 . 3]" 2 153 1 17 GLU QG 1 18 GLU H . . 5.020 4.055 3.210 4.486 . 0 0 "[ . 1 . 2 . 3]" 2 154 1 30 TYR H 1 30 TYR HB2 . . 3.310 2.694 2.595 2.748 . 0 0 "[ . 1 . 2 . 3]" 2 155 1 20 PRO QB 1 21 GLY H . . 3.940 3.543 1.971 4.075 0.135 14 0 "[ . 1 . 2 . 3]" 2 156 1 58 GLU H 1 58 GLU HG2 . . 4.790 4.517 4.485 4.545 . 0 0 "[ . 1 . 2 . 3]" 2 157 1 58 GLU H 1 58 GLU HG3 . . 4.190 3.946 3.844 4.042 . 0 0 "[ . 1 . 2 . 3]" 2 158 1 60 CYS HB2 1 61 LYS H . . 4.650 4.211 4.137 4.261 . 0 0 "[ . 1 . 2 . 3]" 2 159 1 66 ASP H 1 66 ASP HB3 . . 3.590 3.146 2.974 3.394 . 0 0 "[ . 1 . 2 . 3]" 2 160 1 35 GLN H 1 35 GLN HG2 . . 4.160 4.383 3.636 4.667 0.507 26 4 "[* - . 1 . * 2 .+ 3]" 2 161 1 44 TYR H 1 44 TYR QB . . 3.520 2.520 2.203 2.906 . 0 0 "[ . 1 . 2 . 3]" 2 162 1 17 GLU H 1 17 GLU QG . . 4.070 2.213 1.876 2.963 . 0 0 "[ . 1 . 2 . 3]" 2 163 1 60 CYS HA 1 61 LYS H . . 4.980 3.531 3.517 3.556 . 0 0 "[ . 1 . 2 . 3]" 2 164 1 40 GLU HB3 1 41 ARG H . . 3.100 3.059 2.829 3.299 0.199 21 0 "[ . 1 . 2 . 3]" 2 165 1 62 ASN H 1 62 ASN HB3 . . 3.630 3.011 2.620 3.351 . 0 0 "[ . 1 . 2 . 3]" 2 166 1 19 ASP QB 1 50 ASN HD22 . . 4.010 2.943 1.952 3.890 . 0 0 "[ . 1 . 2 . 3]" 2 167 1 19 ASP QB 1 50 ASN HD21 . . 4.500 2.803 2.108 3.909 . 0 0 "[ . 1 . 2 . 3]" 2 168 1 64 CYS H 1 64 CYS HB3 . . 3.430 3.640 3.619 3.668 0.238 16 0 "[ . 1 . 2 . 3]" 2 169 1 33 ASN HD21 1 40 GLU QG . . 5.540 2.696 2.018 3.373 . 0 0 "[ . 1 . 2 . 3]" 2 170 1 69 ASN H 1 69 ASN HB3 . . 4.370 3.407 2.309 4.146 . 0 0 "[ . 1 . 2 . 3]" 2 171 1 51 MET H 1 51 MET HG3 . . 3.890 3.214 2.048 4.032 0.142 23 0 "[ . 1 . 2 . 3]" 2 172 1 51 MET H 1 51 MET HG2 . . 4.020 3.353 1.982 4.152 0.132 17 0 "[ . 1 . 2 . 3]" 2 173 1 54 PHE HB3 1 56 THR H . . 4.370 2.884 2.519 3.220 . 0 0 "[ . 1 . 2 . 3]" 2 174 1 65 GLU H 1 65 GLU QG . . 3.890 2.759 2.566 3.007 . 0 0 "[ . 1 . 2 . 3]" 2 175 1 53 ASN HB3 1 53 ASN HD21 . . 3.590 2.575 2.105 3.562 . 0 0 "[ . 1 . 2 . 3]" 2 176 1 59 GLU H 1 59 GLU QG . . 4.280 3.884 3.725 4.008 . 0 0 "[ . 1 . 2 . 3]" 2 177 1 59 GLU H 1 59 GLU HB3 . . 3.460 2.724 2.139 3.200 . 0 0 "[ . 1 . 2 . 3]" 2 178 1 56 THR H 1 59 GLU HB3 . . 3.890 2.658 2.244 3.303 . 0 0 "[ . 1 . 2 . 3]" 2 179 1 38 GLN H 1 38 GLN QG . . 3.890 3.970 2.516 4.293 0.403 21 0 "[ . 1 . 2 . 3]" 2 180 1 14 CYS HB3 1 15 PHE H . . 3.520 3.558 3.483 3.638 0.118 30 0 "[ . 1 . 2 . 3]" 2 181 1 35 GLN HB2 1 36 THR H . . 3.720 3.600 3.351 3.706 . 0 0 "[ . 1 . 2 . 3]" 2 182 1 35 GLN HB3 1 36 THR H . . 3.410 2.971 2.536 3.489 0.079 15 0 "[ . 1 . 2 . 3]" 2 183 1 59 GLU QG 1 60 CYS H . . 5.950 3.839 2.614 4.392 . 0 0 "[ . 1 . 2 . 3]" 2 184 1 29 ARG HB3 1 54 PHE H . . 4.440 3.577 2.857 4.103 . 0 0 "[ . 1 . 2 . 3]" 2 185 1 41 ARG QB 1 42 PHE H . . 4.410 3.475 2.973 3.769 . 0 0 "[ . 1 . 2 . 3]" 2 186 1 40 GLU H 1 40 GLU HB2 . . 3.490 2.634 2.320 2.931 . 0 0 "[ . 1 . 2 . 3]" 2 187 1 17 GLU QB 1 18 GLU H . . 3.670 2.797 2.052 3.268 . 0 0 "[ . 1 . 2 . 3]" 2 188 1 18 GLU H 1 18 GLU QG . . 4.740 2.837 2.514 3.647 . 0 0 "[ . 1 . 2 . 3]" 2 189 1 48 LEU H 1 48 LEU HB2 . . 3.380 3.033 2.201 3.572 0.192 3 0 "[ . 1 . 2 . 3]" 2 190 1 58 GLU H 1 58 GLU HB2 . . 3.120 2.137 2.105 2.173 . 0 0 "[ . 1 . 2 . 3]" 2 191 1 27 ILE H 1 27 ILE HB . . 3.890 2.958 2.712 3.538 . 0 0 "[ . 1 . 2 . 3]" 2 192 1 27 ILE HB 1 28 THR H . . 3.930 3.996 3.598 4.195 0.265 14 0 "[ . 1 . 2 . 3]" 2 193 1 29 ARG HB3 1 30 TYR H . . 3.310 2.203 1.981 2.726 . 0 0 "[ . 1 . 2 . 3]" 2 194 1 58 GLU H 1 58 GLU HB3 . . 3.560 3.055 2.988 3.120 . 0 0 "[ . 1 . 2 . 3]" 2 195 1 48 LEU H 1 48 LEU HB3 . . 3.200 3.158 2.375 3.588 0.388 7 0 "[ . 1 . 2 . 3]" 2 196 1 27 ILE H 1 27 ILE QG . . 4.000 2.697 2.413 3.083 . 0 0 "[ . 1 . 2 . 3]" 2 197 1 17 GLU H 1 17 GLU QB . . 2.980 2.598 2.142 2.824 . 0 0 "[ . 1 . 2 . 3]" 2 198 1 11 PRO QB 1 12 ASP H . . 4.290 3.702 3.432 3.781 . 0 0 "[ . 1 . 2 . 3]" 2 199 1 16 LEU QB 1 17 GLU H . . 3.310 3.591 3.267 3.871 0.561 27 3 "[ - 1 . 2 . + *3]" 2 200 1 41 ARG H 1 41 ARG QB . . 3.610 2.082 2.058 2.120 . 0 0 "[ . 1 . 2 . 3]" 2 201 1 16 LEU QB 1 50 ASN HD22 . . 4.780 3.547 2.427 4.111 . 0 0 "[ . 1 . 2 . 3]" 2 202 1 16 LEU QB 1 50 ASN HD21 . . 3.720 3.205 2.334 4.082 0.362 22 0 "[ . 1 . 2 . 3]" 2 203 1 16 LEU QB 1 52 ASN H . . 4.730 3.720 3.001 4.791 0.061 30 0 "[ . 1 . 2 . 3]" 2 204 1 63 ILE HB 1 64 CYS H . . 3.100 2.621 2.450 2.965 . 0 0 "[ . 1 . 2 . 3]" 2 205 1 43 LYS H 1 43 LYS QB . . 3.020 2.527 2.025 3.052 0.032 17 0 "[ . 1 . 2 . 3]" 2 206 1 9 LEU H 1 9 LEU HB2 . . 4.050 3.140 2.182 4.052 0.002 7 0 "[ . 1 . 2 . 3]" 2 207 1 10 LYS H 1 10 LYS QB . . 3.890 2.582 2.016 3.150 . 0 0 "[ . 1 . 2 . 3]" 2 208 1 9 LEU H 1 9 LEU HB3 . . 4.170 3.374 2.389 4.105 . 0 0 "[ . 1 . 2 . 3]" 2 209 1 16 LEU QB 1 52 ASN QD . . 4.450 3.708 3.136 4.097 . 0 0 "[ . 1 . 2 . 3]" 2 210 1 56 THR H 1 59 GLU HB2 . . 3.930 3.361 2.567 3.975 0.045 19 0 "[ . 1 . 2 . 3]" 2 211 1 58 GLU HB2 1 59 GLU H . . 3.720 3.556 3.393 3.664 . 0 0 "[ . 1 . 2 . 3]" 2 212 1 16 LEU H 1 16 LEU QB . . 2.740 2.131 2.047 2.256 . 0 0 "[ . 1 . 2 . 3]" 2 213 1 14 CYS H 1 14 CYS HB2 . . 3.290 2.253 2.201 2.323 . 0 0 "[ . 1 . 2 . 3]" 2 214 1 58 GLU HB3 1 59 GLU H . . 4.380 2.816 2.481 3.132 . 0 0 "[ . 1 . 2 . 3]" 2 215 1 63 ILE H 1 63 ILE QG . . 3.590 3.116 2.386 3.600 0.010 6 0 "[ . 1 . 2 . 3]" 2 216 1 59 GLU HB2 1 60 CYS H . . 4.190 3.697 3.271 4.139 . 0 0 "[ . 1 . 2 . 3]" 2 217 1 28 THR MG 1 42 PHE H . . 6.430 4.484 3.811 4.862 . 0 0 "[ . 1 . 2 . 3]" 2 218 1 57 LEU HB3 1 58 GLU H . . 3.220 2.475 2.392 2.718 . 0 0 "[ . 1 . 2 . 3]" 2 219 1 56 THR MG 1 58 GLU H . . 6.730 4.413 3.839 4.722 . 0 0 "[ . 1 . 2 . 3]" 2 220 1 57 LEU HG 1 58 GLU H . . 4.740 3.983 3.802 4.251 . 0 0 "[ . 1 . 2 . 3]" 2 221 1 29 ARG HB2 1 30 TYR H . . 4.130 3.490 3.284 3.828 . 0 0 "[ . 1 . 2 . 3]" 2 222 1 57 LEU MD2 1 58 GLU H . . 6.710 3.891 3.663 4.364 . 0 0 "[ . 1 . 2 . 3]" 2 223 1 43 LYS QB 1 44 TYR H . . 3.820 2.665 1.971 3.451 . 0 0 "[ . 1 . 2 . 3]" 2 224 1 41 ARG H 1 41 ARG HG2 . . 4.540 4.580 4.508 4.622 0.082 11 0 "[ . 1 . 2 . 3]" 2 225 1 29 ARG H 1 29 ARG QG . . 4.400 2.700 2.443 3.096 . 0 0 "[ . 1 . 2 . 3]" 2 226 1 35 GLN H 1 36 THR MG . . 6.750 4.639 4.126 5.933 . 0 0 "[ . 1 . 2 . 3]" 2 227 1 16 LEU QD 1 17 GLU H . . 5.820 2.890 1.941 3.721 . 0 0 "[ . 1 . 2 . 3]" 2 228 1 28 THR MG 1 29 ARG H . . 5.270 3.872 3.574 4.074 . 0 0 "[ . 1 . 2 . 3]" 2 229 1 29 ARG H 1 29 ARG HB2 . . 3.900 2.450 2.331 2.607 . 0 0 "[ . 1 . 2 . 3]" 2 230 1 10 LYS H 1 10 LYS QG . . 4.970 3.673 2.891 4.154 . 0 0 "[ . 1 . 2 . 3]" 2 231 1 43 LYS H 1 43 LYS QG . . 4.330 2.717 1.700 3.884 . 0 0 "[ . 1 . 2 . 3]" 2 232 1 16 LEU QD 1 52 ASN H . . 6.950 4.085 3.293 5.508 . 0 0 "[ . 1 . 2 . 3]" 2 233 1 36 THR MG 1 37 LYS H . . 6.240 4.141 3.972 4.341 . 0 0 "[ . 1 . 2 . 3]" 2 234 1 37 LYS H 1 37 LYS HG2 . . 4.320 3.935 2.610 4.376 0.056 12 0 "[ . 1 . 2 . 3]" 2 235 1 37 LYS H 1 37 LYS HG3 . . 3.980 2.585 2.362 2.866 . 0 0 "[ . 1 . 2 . 3]" 2 236 1 57 LEU H 1 57 LEU HG . . 5.030 4.427 4.401 4.463 . 0 0 "[ . 1 . 2 . 3]" 2 237 1 16 LEU QD 1 51 MET H . . 5.820 3.723 2.453 4.884 . 0 0 "[ . 1 . 2 . 3]" 2 238 1 56 THR MG 1 59 GLU H . . 7.000 4.235 3.966 4.366 . 0 0 "[ . 1 . 2 . 3]" 2 239 1 11 PRO QB 1 14 CYS H . . 4.480 2.708 2.559 2.798 . 0 0 "[ . 1 . 2 . 3]" 2 240 1 33 ASN HD22 1 36 THR MG . . 5.380 4.376 3.467 4.940 . 0 0 "[ . 1 . 2 . 3]" 2 241 1 15 PHE H 1 16 LEU QD . . 7.350 4.709 4.036 5.383 . 0 0 "[ . 1 . 2 . 3]" 2 242 1 11 PRO QB 1 13 PHE H . . 4.270 3.339 2.939 3.528 . 0 0 "[ . 1 . 2 . 3]" 2 243 1 18 GLU H 1 18 GLU HB2 . . 3.720 3.565 3.512 3.675 . 0 0 "[ . 1 . 2 . 3]" 2 244 1 18 GLU H 1 18 GLU HB3 . . 4.290 2.282 2.191 2.495 . 0 0 "[ . 1 . 2 . 3]" 2 245 1 57 LEU HB2 1 58 GLU H . . 4.350 3.787 3.683 3.869 . 0 0 "[ . 1 . 2 . 3]" 2 246 1 57 LEU H 1 57 LEU HB2 . . 3.060 2.385 2.295 2.456 . 0 0 "[ . 1 . 2 . 3]" 2 247 1 31 PHE HB3 1 32 TYR H . . 4.430 4.272 4.092 4.399 . 0 0 "[ . 1 . 2 . 3]" 2 248 1 31 PHE H 1 39 CYS HA . . 5.230 3.792 3.481 3.954 . 0 0 "[ . 1 . 2 . 3]" 2 249 1 41 ARG HG2 1 42 PHE H . . 5.010 3.677 3.102 4.104 . 0 0 "[ . 1 . 2 . 3]" 2 250 1 55 GLU H 1 56 THR MG . . 7.210 4.632 4.262 4.944 . 0 0 "[ . 1 . 2 . 3]" 2 251 1 38 GLN QB 1 39 CYS H . . 4.500 2.401 1.864 3.387 . 0 0 "[ . 1 . 2 . 3]" 2 252 1 54 PHE HB3 1 55 GLU H . . 4.960 2.340 2.033 2.562 . 0 0 "[ . 1 . 2 . 3]" 2 253 1 19 ASP QB 1 50 ASN H . . 4.500 2.482 1.968 3.550 . 0 0 "[ . 1 . 2 . 3]" 2 254 1 39 CYS HA 1 40 GLU H . . 2.700 2.197 2.180 2.253 . 0 0 "[ . 1 . 2 . 3]" 2 255 1 53 ASN H 1 54 PHE H . . 5.050 3.325 2.604 4.285 . 0 0 "[ . 1 . 2 . 3]" 2 256 1 53 ASN H 1 53 ASN HB3 . . 3.890 2.848 2.570 3.237 . 0 0 "[ . 1 . 2 . 3]" 2 257 1 53 ASN H 1 53 ASN HB2 . . 4.270 3.593 3.335 3.884 . 0 0 "[ . 1 . 2 . 3]" 2 258 1 52 ASN HA 1 53 ASN H . . 3.110 2.460 2.241 2.875 . 0 0 "[ . 1 . 2 . 3]" 2 259 1 56 THR H 1 60 CYS H . . 4.200 3.990 3.660 4.242 0.042 30 0 "[ . 1 . 2 . 3]" 2 260 1 33 ASN H 1 38 GLN H . . 3.820 3.315 3.052 3.523 . 0 0 "[ . 1 . 2 . 3]" 2 261 1 54 PHE QD 1 60 CYS H . . 5.330 3.962 3.817 4.104 . 0 0 "[ . 1 . 2 . 3]" 2 262 1 34 ASN HA 1 38 GLN H . . 4.640 3.960 3.773 4.208 . 0 0 "[ . 1 . 2 . 3]" 2 263 1 15 PHE H 1 15 PHE HB3 . . 4.180 3.610 3.589 3.648 . 0 0 "[ . 1 . 2 . 3]" 2 264 1 13 PHE H 1 13 PHE HB3 . . 3.490 2.318 2.277 2.343 . 0 0 "[ . 1 . 2 . 3]" 2 265 1 65 GLU H 1 65 GLU QB . . 3.750 2.301 2.179 2.391 . 0 0 "[ . 1 . 2 . 3]" 2 266 1 55 GLU QB 1 56 THR H . . 4.510 2.864 2.508 3.827 . 0 0 "[ . 1 . 2 . 3]" 2 267 1 14 CYS H 1 14 CYS HB3 . . 3.670 3.544 3.520 3.570 . 0 0 "[ . 1 . 2 . 3]" 2 268 1 33 ASN HD22 1 40 GLU QG . . 5.020 4.274 3.578 4.922 . 0 0 "[ . 1 . 2 . 3]" 2 269 1 14 CYS HB2 1 15 PHE H . . 3.560 2.831 2.698 2.953 . 0 0 "[ . 1 . 2 . 3]" 2 270 1 59 GLU H 1 59 GLU HB2 . . 3.430 2.430 2.083 3.054 . 0 0 "[ . 1 . 2 . 3]" 2 271 1 63 ILE H 1 63 ILE HB . . 3.000 2.174 2.031 2.416 . 0 0 "[ . 1 . 2 . 3]" 2 272 1 29 ARG HE 1 55 GLU QG . . 4.740 3.130 1.974 3.567 . 0 0 "[ . 1 . 2 . 3]" 2 273 1 30 TYR H 1 41 ARG HA . . 5.010 4.975 4.868 5.050 0.040 5 0 "[ . 1 . 2 . 3]" 2 274 1 40 GLU HA 1 41 ARG H . . 3.520 2.277 2.204 2.346 . 0 0 "[ . 1 . 2 . 3]" 2 275 1 66 ASP HA 1 67 GLY H . . 4.910 2.694 2.236 3.629 . 0 0 "[ . 1 . 2 . 3]" 2 276 1 65 GLU HA 1 66 ASP H . . 3.380 3.561 3.512 3.593 0.213 19 0 "[ . 1 . 2 . 3]" 2 277 1 12 ASP H 1 12 ASP HB2 . . 3.590 2.745 2.156 3.591 0.001 22 0 "[ . 1 . 2 . 3]" 2 278 1 12 ASP H 1 12 ASP HB3 . . 3.460 2.795 2.273 3.594 0.134 2 0 "[ . 1 . 2 . 3]" 2 279 1 58 GLU HA 1 62 ASN H . . 4.110 3.730 3.439 3.898 . 0 0 "[ . 1 . 2 . 3]" 2 280 1 57 LEU HA 1 58 GLU H . . 4.390 3.620 3.586 3.627 . 0 0 "[ . 1 . 2 . 3]" 2 281 1 35 GLN H 1 35 GLN HB2 . . 3.070 2.125 2.073 2.215 . 0 0 "[ . 1 . 2 . 3]" 2 282 1 35 GLN H 1 35 GLN HB3 . . 3.250 3.103 2.931 3.251 0.001 25 0 "[ . 1 . 2 . 3]" 2 283 1 44 TYR QB 1 45 GLY H . . 4.980 3.381 1.908 4.121 . 0 0 "[ . 1 . 2 . 3]" 2 284 1 33 ASN HD21 1 36 THR MG . . 5.820 3.785 3.001 4.314 . 0 0 "[ . 1 . 2 . 3]" 2 285 1 63 ILE MG 1 64 CYS H . . 5.740 2.817 2.222 3.476 . 0 0 "[ . 1 . 2 . 3]" 2 286 1 61 LYS H 1 61 LYS QB . . 3.770 2.419 2.200 2.674 . 0 0 "[ . 1 . 2 . 3]" 2 287 1 24 ARG HB3 1 25 GLY H . . 5.090 3.566 1.817 4.727 . 0 0 "[ . 1 . 2 . 3]" 2 288 1 56 THR MG 1 57 LEU H . . 5.920 3.570 3.212 3.873 . 0 0 "[ . 1 . 2 . 3]" 2 289 1 57 LEU H 1 57 LEU HB3 . . 2.910 2.554 2.468 2.640 . 0 0 "[ . 1 . 2 . 3]" 2 290 1 37 LYS H 1 37 LYS QD . . 4.730 3.404 2.790 4.365 . 0 0 "[ . 1 . 2 . 3]" 2 291 1 61 LYS QB 1 62 ASN H . . 3.670 2.559 2.423 2.884 . 0 0 "[ . 1 . 2 . 3]" 2 292 1 61 LYS QG 1 62 ASN H . . 4.680 4.002 3.579 4.363 . 0 0 "[ . 1 . 2 . 3]" 2 293 1 60 CYS HA 1 64 CYS H . . 5.010 3.579 3.411 3.840 . 0 0 "[ . 1 . 2 . 3]" 2 294 1 65 GLU HB3 1 66 ASP H . . 3.740 3.495 3.274 3.725 . 0 0 "[ . 1 . 2 . 3]" 2 295 1 40 GLU HB2 1 41 ARG H . . 4.320 4.043 3.673 4.340 0.020 15 0 "[ . 1 . 2 . 3]" 2 296 1 61 LYS H 1 61 LYS QG . . 3.250 2.478 2.057 2.858 . 0 0 "[ . 1 . 2 . 3]" 2 297 1 65 GLU HB2 1 66 ASP H . . 3.610 3.063 2.917 3.282 . 0 0 "[ . 1 . 2 . 3]" 2 298 1 41 ARG H 1 41 ARG HG3 . . 3.770 3.744 3.551 3.886 0.116 11 0 "[ . 1 . 2 . 3]" 2 299 1 13 PHE H 1 14 CYS H . . 3.200 2.704 2.668 2.762 . 0 0 "[ . 1 . 2 . 3]" 2 300 1 14 CYS H 1 15 PHE H . . 3.010 2.619 2.552 2.737 . 0 0 "[ . 1 . 2 . 3]" 2 301 1 31 PHE HA 1 54 PHE QE . . 4.030 3.124 2.896 3.215 . 0 0 "[ . 1 . 2 . 3]" 2 302 1 31 PHE HA 1 54 PHE HZ . . 5.500 5.551 5.332 5.640 0.140 9 0 "[ . 1 . 2 . 3]" 2 303 1 54 PHE HA 1 54 PHE QE . . 4.990 4.763 4.697 4.819 . 0 0 "[ . 1 . 2 . 3]" 2 304 1 52 ASN HA 1 54 PHE QE . . 3.850 3.189 2.873 3.588 . 0 0 "[ . 1 . 2 . 3]" 2 305 1 52 ASN HA 1 54 PHE HZ . . 4.280 4.304 4.059 4.480 0.200 5 0 "[ . 1 . 2 . 3]" 2 306 1 14 CYS HA 1 54 PHE QE . . 5.090 3.415 3.236 3.564 . 0 0 "[ . 1 . 2 . 3]" 2 307 1 14 CYS HA 1 54 PHE HZ . . 4.970 4.083 3.798 4.265 . 0 0 "[ . 1 . 2 . 3]" 2 308 1 54 PHE QE 1 63 ILE HA . . 5.150 4.534 4.440 4.735 . 0 0 "[ . 1 . 2 . 3]" 2 309 1 32 TYR QB 1 54 PHE QE . . 4.540 3.176 3.032 3.325 . 0 0 "[ . 1 . 2 . 3]" 2 310 1 54 PHE QE 1 60 CYS HB3 . . 5.200 4.856 4.754 4.934 . 0 0 "[ . 1 . 2 . 3]" 2 311 1 54 PHE QE 1 60 CYS HB2 . . 4.890 3.821 3.762 3.893 . 0 0 "[ . 1 . 2 . 3]" 2 312 1 54 PHE QE 1 60 CYS HA . . 4.200 3.034 2.979 3.113 . 0 0 "[ . 1 . 2 . 3]" 2 313 1 54 PHE QE 1 59 GLU QG . . 5.230 4.121 3.398 4.783 . 0 0 "[ . 1 . 2 . 3]" 2 314 1 54 PHE HZ 1 60 CYS HA . . 4.790 3.561 3.466 3.657 . 0 0 "[ . 1 . 2 . 3]" 2 315 1 54 PHE QE 1 63 ILE HB . . 3.540 2.051 1.967 2.238 . 0 0 "[ . 1 . 2 . 3]" 2 316 1 54 PHE HZ 1 63 ILE HB . . 3.850 3.039 2.540 3.414 . 0 0 "[ . 1 . 2 . 3]" 2 317 1 54 PHE QE 1 63 ILE QG . . 3.400 2.422 1.945 3.376 . 0 0 "[ . 1 . 2 . 3]" 2 318 1 54 PHE QE 1 63 ILE MG . . 5.440 1.898 1.761 2.204 . 0 0 "[ . 1 . 2 . 3]" 2 319 1 54 PHE HZ 1 63 ILE MG . . 5.410 1.956 1.787 2.456 . 0 0 "[ . 1 . 2 . 3]" 2 320 1 54 PHE QE 1 63 ILE MD . . 5.610 2.820 1.793 3.821 . 0 0 "[ . 1 . 2 . 3]" 2 321 1 54 PHE HZ 1 63 ILE MD . . 6.630 4.476 3.505 5.115 . 0 0 "[ . 1 . 2 . 3]" 2 322 1 30 TYR HA 1 54 PHE QD . . 5.460 5.088 4.920 5.220 . 0 0 "[ . 1 . 2 . 3]" 2 323 1 31 PHE HA 1 54 PHE QD . . 3.410 2.116 2.042 2.230 . 0 0 "[ . 1 . 2 . 3]" 2 324 1 13 PHE HE1 1 52 ASN HA . . 4.480 3.351 2.945 3.592 . 0 0 "[ . 1 . 2 . 3]" 2 325 1 15 PHE HA 1 15 PHE QD . . 3.500 2.441 2.284 2.646 . 0 0 "[ . 1 . 2 . 3]" 2 326 1 66 ASP HA 1 71 PHE CG . . 4.470 4.410 3.851 4.703 0.233 7 0 "[ . 1 . 2 . 3]" 2 327 1 53 ASN HA 1 54 PHE QD . . 4.490 4.082 3.746 4.322 . 0 0 "[ . 1 . 2 . 3]" 2 328 1 31 PHE HE1 1 42 PHE HA . . 4.780 4.237 3.978 4.771 . 0 0 "[ . 1 . 2 . 3]" 2 329 1 13 PHE QD 1 52 ASN HA . . 3.530 2.710 2.368 2.934 . 0 0 "[ . 1 . 2 . 3]" 2 330 1 11 PRO HA 1 13 PHE HE2 . . 4.780 3.929 3.709 4.538 . 0 0 "[ . 1 . 2 . 3]" 2 331 1 13 PHE HE1 1 14 CYS HA . . 5.040 3.364 3.178 3.502 . 0 0 "[ . 1 . 2 . 3]" 2 332 1 13 PHE QD 1 14 CYS HA . . 3.960 2.619 2.474 2.741 . 0 0 "[ . 1 . 2 . 3]" 2 333 1 13 PHE HZ 1 63 ILE HA . . 5.110 5.044 4.792 5.220 0.110 16 0 "[ . 1 . 2 . 3]" 2 334 1 54 PHE QD 1 59 GLU HA . . 5.090 4.830 4.576 5.035 . 0 0 "[ . 1 . 2 . 3]" 2 335 1 18 GLU HA 1 31 PHE HE2 . . 5.150 4.495 4.141 4.956 . 0 0 "[ . 1 . 2 . 3]" 2 336 1 13 PHE QD 1 51 MET HA . . 5.090 5.026 4.877 5.178 0.088 17 0 "[ . 1 . 2 . 3]" 2 337 1 54 PHE HB2 1 54 PHE QD . . 3.240 2.465 2.429 2.489 . 0 0 "[ . 1 . 2 . 3]" 2 338 1 31 PHE HE2 1 33 ASN QB . . 3.550 2.842 2.516 3.102 . 0 0 "[ . 1 . 2 . 3]" 2 339 1 31 PHE HE1 1 42 PHE HB3 . . 3.670 2.097 1.965 2.508 . 0 0 "[ . 1 . 2 . 3]" 2 340 1 31 PHE QB 1 31 PHE HE2 . . 5.020 4.433 4.416 4.452 . 0 0 "[ . 1 . 2 . 3]" 2 341 1 54 PHE QD 1 59 GLU QG . . 4.350 2.660 1.835 3.713 . 0 0 "[ . 1 . 2 . 3]" 2 342 1 54 PHE QD 1 59 GLU HB3 . . 3.330 3.432 2.757 4.305 0.975 6 6 "[ .+ 1 - ** *. * 3]" 2 343 1 31 PHE HE1 1 40 GLU QG . . 5.040 4.191 3.803 4.559 . 0 0 "[ . 1 . 2 . 3]" 2 344 1 11 PRO QB 1 13 PHE HE2 . . 3.920 1.960 1.910 2.168 . 0 0 "[ . 1 . 2 . 3]" 2 345 1 11 PRO QG 1 13 PHE HE2 . . 3.830 3.393 2.864 3.565 . 0 0 "[ . 1 . 2 . 3]" 2 346 1 11 PRO QG 1 13 PHE HE1 . . 3.870 4.263 3.694 4.366 0.496 10 0 "[ . 1 . 2 . 3]" 2 347 1 14 CYS HB2 1 15 PHE QD . . 4.350 4.058 3.861 4.211 . 0 0 "[ . 1 . 2 . 3]" 2 348 1 10 LYS QB 1 15 PHE HE2 . . 4.080 2.928 2.631 3.165 . 0 0 "[ . 1 . 2 . 3]" 2 349 1 10 LYS QB 1 15 PHE HZ . . 3.730 2.555 2.002 2.805 . 0 0 "[ . 1 . 2 . 3]" 2 350 1 31 PHE HE1 1 40 GLU HB2 . . 3.580 2.576 1.998 3.459 . 0 0 "[ . 1 . 2 . 3]" 2 351 1 14 CYS HB2 1 15 PHE HZ . . 4.960 4.765 4.444 5.033 0.073 25 0 "[ . 1 . 2 . 3]" 2 352 1 11 PRO QG 1 13 PHE QD . . 4.840 4.411 3.906 4.558 . 0 0 "[ . 1 . 2 . 3]" 2 353 1 13 PHE QD 1 16 LEU QB . . 4.090 4.161 4.047 4.294 0.204 22 0 "[ . 1 . 2 . 3]" 2 354 1 13 PHE HE1 1 51 MET QB . . 5.240 4.073 2.999 4.657 . 0 0 "[ . 1 . 2 . 3]" 2 355 1 13 PHE HZ 1 63 ILE MG . . 4.790 1.823 1.741 1.916 . 0 0 "[ . 1 . 2 . 3]" 2 356 1 10 LYS QD 1 15 PHE HZ . . 4.220 2.002 1.763 2.293 . 0 0 "[ . 1 . 2 . 3]" 2 357 1 54 PHE QD 1 63 ILE MG . . 7.400 3.999 3.910 4.276 . 0 0 "[ . 1 . 2 . 3]" 2 358 1 13 PHE QD 1 63 ILE MG . . 5.970 4.355 4.185 4.497 . 0 0 "[ . 1 . 2 . 3]" 2 359 1 27 ILE MD 1 44 TYR HD2 . . 6.090 2.552 1.962 3.290 . 0 0 "[ . 1 . 2 . 3]" 2 360 1 13 PHE HZ 1 63 ILE MD . . 6.130 4.495 3.018 5.310 . 0 0 "[ . 1 . 2 . 3]" 2 361 1 54 PHE QD 1 63 ILE MD . . 6.320 3.553 2.353 5.011 . 0 0 "[ . 1 . 2 . 3]" 2 362 1 18 GLU HB2 1 31 PHE HE2 . . 4.500 4.492 4.424 4.572 0.072 25 0 "[ . 1 . 2 . 3]" 2 363 1 18 GLU HB3 1 31 PHE HE2 . . 4.350 2.808 2.734 2.887 . 0 0 "[ . 1 . 2 . 3]" 2 364 1 30 TYR HA 1 42 PHE HD1 . . 3.490 2.390 2.233 2.612 . 0 0 "[ . 1 . 2 . 3]" 2 365 1 30 TYR HA 1 30 TYR QD . . 3.640 3.239 3.207 3.263 . 0 0 "[ . 1 . 2 . 3]" 2 366 1 31 PHE HA 1 42 PHE HE1 . . 3.720 3.888 3.832 3.936 0.216 22 0 "[ . 1 . 2 . 3]" 2 367 1 42 PHE HE1 1 53 ASN HA . . 3.170 2.174 1.972 2.475 . 0 0 "[ . 1 . 2 . 3]" 2 368 1 42 PHE HE2 1 44 TYR HA . . 3.550 3.281 2.963 3.569 0.019 30 0 "[ . 1 . 2 . 3]" 2 369 1 20 PRO HA 1 42 PHE HZ . . 4.810 4.324 3.705 4.827 0.017 14 0 "[ . 1 . 2 . 3]" 2 370 1 42 PHE HZ 1 53 ASN HA . . 4.090 2.279 2.095 2.700 . 0 0 "[ . 1 . 2 . 3]" 2 371 1 42 PHE HZ 1 44 TYR HA . . 5.010 4.180 3.646 4.578 . 0 0 "[ . 1 . 2 . 3]" 2 372 1 29 ARG HA 1 30 TYR HE1 . . 4.230 3.756 3.541 4.161 . 0 0 "[ . 1 . 2 . 3]" 2 373 1 29 ARG HA 1 30 TYR QD . . 3.560 2.605 2.486 2.882 . 0 0 "[ . 1 . 2 . 3]" 2 374 1 31 PHE HD2 1 33 ASN HA . . 3.730 3.490 3.160 3.665 . 0 0 "[ . 1 . 2 . 3]" 2 375 1 20 PRO HA 1 44 TYR QE . . 3.720 3.842 3.499 3.954 0.234 17 0 "[ . 1 . 2 . 3]" 2 376 1 30 TYR HE1 1 55 GLU HA . . 4.540 4.375 4.043 4.642 0.102 30 0 "[ . 1 . 2 . 3]" 2 377 1 44 TYR QE 1 49 GLY QA . . 3.830 2.605 2.164 2.896 . 0 0 "[ . 1 . 2 . 3]" 2 378 1 32 TYR QE 1 34 ASN HA . . 3.390 3.479 3.398 3.609 0.219 23 0 "[ . 1 . 2 . 3]" 2 379 1 20 PRO HD3 1 42 PHE HD2 . . 4.370 3.655 3.357 3.965 . 0 0 "[ . 1 . 2 . 3]" 2 380 1 18 GLU HA 1 31 PHE HD2 . . 4.010 3.290 2.760 3.713 . 0 0 "[ . 1 . 2 . 3]" 2 381 1 24 ARG HA 1 26 TYR HD1 . . 4.760 3.772 3.155 4.488 . 0 0 "[ . 1 . 2 . 3]" 2 382 1 18 GLU HA 1 42 PHE HZ . . 5.100 4.527 4.119 4.904 . 0 0 "[ . 1 . 2 . 3]" 2 383 1 24 ARG HA 1 26 TYR QE . . 4.060 3.083 1.987 4.173 0.113 23 0 "[ . 1 . 2 . 3]" 2 384 1 26 TYR QE 1 45 GLY QA . . 4.380 3.604 2.346 4.214 . 0 0 "[ . 1 . 2 . 3]" 2 385 1 29 ARG QD 1 30 TYR QD . . 4.670 3.856 3.494 4.438 . 0 0 "[ . 1 . 2 . 3]" 2 386 1 30 TYR HE2 1 57 LEU HA . . 4.420 4.386 4.144 4.505 0.085 19 0 "[ . 1 . 2 . 3]" 2 387 1 20 PRO QB 1 26 TYR QE . . 4.280 3.680 3.262 3.914 . 0 0 "[ . 1 . 2 . 3]" 2 388 1 30 TYR HB3 1 30 TYR QD . . 3.140 2.307 2.298 2.324 . 0 0 "[ . 1 . 2 . 3]" 2 389 1 30 TYR QD 1 57 LEU HA . . 3.500 2.931 2.676 3.212 . 0 0 "[ . 1 . 2 . 3]" 2 390 1 44 TYR QE 1 46 GLY QA . . 3.320 2.657 2.229 3.005 . 0 0 "[ . 1 . 2 . 3]" 2 391 1 42 PHE HZ 1 53 ASN HB2 . . 3.790 2.196 1.990 2.379 . 0 0 "[ . 1 . 2 . 3]" 2 392 1 29 ARG HB3 1 42 PHE HE1 . . 3.400 2.824 2.666 3.132 . 0 0 "[ . 1 . 2 . 3]" 2 393 1 26 TYR HD1 1 43 LYS QB . . 3.710 2.470 1.925 2.893 . 0 0 "[ . 1 . 2 . 3]" 2 394 1 30 TYR HE2 1 41 ARG QB . . 4.320 3.838 3.680 3.991 . 0 0 "[ . 1 . 2 . 3]" 2 395 1 29 ARG HB3 1 30 TYR QD . . 5.230 4.098 3.866 4.574 . 0 0 "[ . 1 . 2 . 3]" 2 396 1 30 TYR QD 1 41 ARG QB . . 5.000 4.106 3.914 4.217 . 0 0 "[ . 1 . 2 . 3]" 2 397 1 26 TYR HD1 1 43 LYS QG . . 4.140 3.148 2.604 3.439 . 0 0 "[ . 1 . 2 . 3]" 2 398 1 30 TYR HE2 1 41 ARG HG3 . . 3.720 2.587 2.497 2.707 . 0 0 "[ . 1 . 2 . 3]" 2 399 1 30 TYR QD 1 41 ARG HG3 . . 4.560 2.816 2.717 2.870 . 0 0 "[ . 1 . 2 . 3]" 2 400 1 30 TYR QD 1 41 ARG HG2 . . 3.780 4.209 4.115 4.297 0.517 11 4 "[ * 1+ . - 2 . * 3]" 2 401 1 18 GLU QG 1 42 PHE HD2 . . 3.710 2.292 2.086 2.637 . 0 0 "[ . 1 . 2 . 3]" 2 402 1 29 ARG HB2 1 42 PHE HZ . . 4.560 3.792 3.489 4.012 . 0 0 "[ . 1 . 2 . 3]" 2 403 1 28 THR MG 1 30 TYR HE1 . . 5.590 3.240 3.041 3.362 . 0 0 "[ . 1 . 2 . 3]" 2 404 1 30 TYR HE2 1 57 LEU MD1 . . 5.390 2.681 2.409 2.920 . 0 0 "[ . 1 . 2 . 3]" 2 405 1 30 TYR HE2 1 57 LEU HB2 . . 3.790 2.481 2.204 2.824 . 0 0 "[ . 1 . 2 . 3]" 2 406 1 28 THR MG 1 30 TYR QD . . 6.370 4.456 4.293 4.551 . 0 0 "[ . 1 . 2 . 3]" 2 407 1 30 TYR QD 1 57 LEU MD2 . . 5.770 4.024 3.907 4.173 . 0 0 "[ . 1 . 2 . 3]" 2 408 1 30 TYR QD 1 57 LEU MD1 . . 5.080 1.820 1.740 2.016 . 0 0 "[ . 1 . 2 . 3]" 2 409 1 30 TYR QD 1 57 LEU HB2 . . 4.370 2.609 2.214 3.175 . 0 0 "[ . 1 . 2 . 3]" 2 410 1 27 ILE MD 1 44 TYR QE . . 5.570 3.737 2.676 4.426 . 0 0 "[ . 1 . 2 . 3]" 2 411 1 18 GLU HB3 1 31 PHE HD2 . . 3.790 2.935 2.660 3.150 . 0 0 "[ . 1 . 2 . 3]" 2 412 1 32 TYR QE 1 38 GLN HA . . 3.790 2.649 2.345 2.921 . 0 0 "[ . 1 . 2 . 3]" 2 413 1 32 TYR QE 1 65 GLU HA . . 3.430 3.062 2.696 3.425 . 0 0 "[ . 1 . 2 . 3]" 2 414 1 30 TYR QD 1 55 GLU HA . . 4.020 3.132 2.706 3.489 . 0 0 "[ . 1 . 2 . 3]" 2 415 1 32 TYR QE 1 37 LYS HA . . 3.830 2.851 2.483 3.219 . 0 0 "[ . 1 . 2 . 3]" 2 416 1 32 TYR QE 1 61 LYS HE2 . . 4.420 4.274 2.902 4.556 0.136 6 0 "[ . 1 . 2 . 3]" 2 417 1 32 TYR QE 1 61 LYS HE3 . . 4.430 4.532 4.370 4.774 0.344 16 0 "[ . 1 . 2 . 3]" 2 418 1 32 TYR QE 1 64 CYS HB3 . . 3.980 3.828 3.558 4.128 0.148 23 0 "[ . 1 . 2 . 3]" 2 419 1 32 TYR QE 1 64 CYS HB2 . . 4.590 3.737 3.383 3.979 . 0 0 "[ . 1 . 2 . 3]" 2 420 1 32 TYR QE 1 37 LYS HG2 . . 4.580 4.381 3.446 4.928 0.348 6 0 "[ . 1 . 2 . 3]" 2 421 1 30 TYR HA 1 31 PHE HA . . 4.800 4.575 4.546 4.609 . 0 0 "[ . 1 . 2 . 3]" 2 422 1 30 TYR HA 1 42 PHE HA . . 5.770 5.507 5.287 5.777 0.007 13 0 "[ . 1 . 2 . 3]" 2 423 1 30 TYR HA 1 41 ARG HA . . 3.050 2.405 2.286 2.457 . 0 0 "[ . 1 . 2 . 3]" 2 424 1 31 PHE HA 1 53 ASN HA . . 4.370 4.020 3.689 4.137 . 0 0 "[ . 1 . 2 . 3]" 2 425 1 32 TYR HA 1 39 CYS HA . . 2.820 1.915 1.709 2.045 . 0 0 "[ . 1 . 2 . 3]" 2 426 1 19 ASP HA 1 20 PRO HD2 . . 2.890 2.184 2.142 2.216 . 0 0 "[ . 1 . 2 . 3]" 2 427 1 19 ASP HA 1 20 PRO HD3 . . 2.980 2.160 2.053 2.285 . 0 0 "[ . 1 . 2 . 3]" 2 428 1 18 GLU HA 1 19 ASP HA . . 4.430 4.481 4.435 4.558 0.128 25 0 "[ . 1 . 2 . 3]" 2 429 1 31 PHE HA 1 54 PHE HB2 . . 5.530 4.138 4.022 4.247 . 0 0 "[ . 1 . 2 . 3]" 2 430 1 39 CYS HA 1 60 CYS HB2 . . 5.340 5.434 5.219 5.553 0.213 15 0 "[ . 1 . 2 . 3]" 2 431 1 19 ASP HA 1 20 PRO HG2 . . 4.370 4.335 4.318 4.380 0.010 22 0 "[ . 1 . 2 . 3]" 2 432 1 19 ASP HA 1 20 PRO HG3 . . 4.570 4.310 4.233 4.409 . 0 0 "[ . 1 . 2 . 3]" 2 433 1 31 PHE HA 1 60 CYS HA . . 5.060 5.182 5.118 5.238 0.178 7 0 "[ . 1 . 2 . 3]" 2 434 1 39 CYS HA 1 40 GLU HB2 . . 4.830 4.617 4.178 4.928 0.098 4 0 "[ . 1 . 2 . 3]" 2 435 1 33 ASN QB 1 39 CYS HA . . 4.710 4.353 4.159 4.522 . 0 0 "[ . 1 . 2 . 3]" 2 436 1 39 CYS HA 1 57 LEU MD1 . . 6.390 3.767 3.635 3.957 . 0 0 "[ . 1 . 2 . 3]" 2 437 1 18 GLU HB3 1 31 PHE HA . . 5.680 5.981 5.873 6.162 0.482 22 0 "[ . 1 . 2 . 3]" 2 438 1 52 ASN HA 1 54 PHE QD . . 4.870 4.143 3.759 4.564 . 0 0 "[ . 1 . 2 . 3]" 2 439 1 44 TYR HA 1 44 TYR HD1 . . 3.830 2.185 1.984 2.283 . 0 0 "[ . 1 . 2 . 3]" 2 440 1 20 PRO HA 1 42 PHE HE2 . . 3.030 2.825 2.413 3.124 0.094 25 0 "[ . 1 . 2 . 3]" 2 441 1 30 TYR HE1 1 56 THR HA . . 3.330 2.975 2.427 3.381 0.051 30 0 "[ . 1 . 2 . 3]" 2 442 1 30 TYR QD 1 41 ARG HA . . 3.800 3.282 3.163 3.342 . 0 0 "[ . 1 . 2 . 3]" 2 443 1 30 TYR QD 1 56 THR HA . . 3.480 3.230 2.788 3.551 0.071 30 0 "[ . 1 . 2 . 3]" 2 444 1 30 TYR HA 1 40 GLU HA . . 5.340 5.370 5.211 5.469 0.129 5 0 "[ . 1 . 2 . 3]" 2 445 1 31 PHE HA 1 52 ASN HA . . 4.450 4.182 3.768 4.554 0.104 30 0 "[ . 1 . 2 . 3]" 2 446 1 20 PRO HA 1 44 TYR HA . . 3.460 2.163 1.941 2.472 . 0 0 "[ . 1 . 2 . 3]" 2 447 1 42 PHE HA 1 43 LYS HA . . 4.960 4.336 4.309 4.380 . 0 0 "[ . 1 . 2 . 3]" 2 448 1 14 CYS HA 1 52 ASN HA . . 4.780 3.519 2.980 3.733 . 0 0 "[ . 1 . 2 . 3]" 2 449 1 56 THR HA 1 56 THR HB . . 2.850 2.752 2.648 2.865 0.015 14 0 "[ . 1 . 2 . 3]" 2 450 1 29 ARG HA 1 55 GLU HA . . 3.940 2.539 2.027 2.991 . 0 0 "[ . 1 . 2 . 3]" 2 451 1 50 ASN HA 1 51 MET HA . . 4.440 4.406 4.352 4.466 0.026 21 0 "[ . 1 . 2 . 3]" 2 452 1 51 MET HA 1 52 ASN HA . . 5.250 4.852 4.548 5.005 . 0 0 "[ . 1 . 2 . 3]" 2 453 1 63 ILE HA 1 64 CYS HA . . 5.590 4.668 4.640 4.703 . 0 0 "[ . 1 . 2 . 3]" 2 454 1 11 PRO QD 1 64 CYS HA . . 4.120 3.383 3.116 3.601 . 0 0 "[ . 1 . 2 . 3]" 2 455 1 42 PHE HA 1 42 PHE HB3 . . 2.840 2.637 2.621 2.656 . 0 0 "[ . 1 . 2 . 3]" 2 456 1 13 PHE QB 1 52 ASN HA . . 5.680 4.604 4.166 4.864 . 0 0 "[ . 1 . 2 . 3]" 2 457 1 39 CYS HB2 1 40 GLU HA . . 5.110 5.001 4.811 5.094 . 0 0 "[ . 1 . 2 . 3]" 2 458 1 37 LYS HA 1 38 GLN HA . . 4.960 4.332 4.317 4.362 . 0 0 "[ . 1 . 2 . 3]" 2 459 1 54 PHE HA 1 60 CYS HB2 . . 5.060 4.546 4.470 4.643 . 0 0 "[ . 1 . 2 . 3]" 2 460 1 42 PHE HA 1 42 PHE HB2 . . 2.660 2.272 2.261 2.281 . 0 0 "[ . 1 . 2 . 3]" 2 461 1 30 TYR HB3 1 41 ARG HA . . 3.740 3.838 3.706 3.914 0.174 18 0 "[ . 1 . 2 . 3]" 2 462 1 20 PRO QB 1 44 TYR HA . . 3.670 2.489 2.065 2.824 . 0 0 "[ . 1 . 2 . 3]" 2 463 1 56 THR HA 1 57 LEU HA . . 4.510 4.312 4.306 4.321 . 0 0 "[ . 1 . 2 . 3]" 2 464 1 54 PHE HA 1 59 GLU QG . . 6.370 4.362 3.199 5.325 . 0 0 "[ . 1 . 2 . 3]" 2 465 1 54 PHE HA 1 60 CYS HA . . 4.970 5.058 4.997 5.123 0.153 28 0 "[ . 1 . 2 . 3]" 2 466 1 40 GLU HA 1 40 GLU QG . . 3.470 2.542 1.949 3.128 . 0 0 "[ . 1 . 2 . 3]" 2 467 1 22 ILE HA 1 22 ILE HB . . 3.120 2.893 2.665 2.991 . 0 0 "[ . 1 . 2 . 3]" 2 468 1 16 LEU QB 1 52 ASN HA . . 4.840 4.994 4.725 5.188 0.348 23 0 "[ . 1 . 2 . 3]" 2 469 1 29 ARG HB3 1 53 ASN HA . . 4.750 3.583 3.370 3.803 . 0 0 "[ . 1 . 2 . 3]" 2 470 1 40 GLU HA 1 41 ARG HB3 . . 5.470 5.510 5.372 5.617 0.147 25 0 "[ . 1 . 2 . 3]" 2 471 1 11 PRO QG 1 64 CYS HA . . 4.320 2.676 2.327 3.331 . 0 0 "[ . 1 . 2 . 3]" 2 472 1 16 LEU QD 1 50 ASN HA . . 6.000 4.712 3.830 5.594 . 0 0 "[ . 1 . 2 . 3]" 2 473 1 16 LEU QD 1 52 ASN HA . . 7.120 5.686 5.094 6.398 . 0 0 "[ . 1 . 2 . 3]" 2 474 1 50 ASN HA 1 51 MET QB . . 6.700 4.805 4.347 5.043 . 0 0 "[ . 1 . 2 . 3]" 2 475 1 42 PHE HA 1 43 LYS QB . . 4.390 4.437 4.128 4.861 0.471 22 0 "[ . 1 . 2 . 3]" 2 476 1 41 ARG QB 1 42 PHE HA . . 4.920 4.087 3.853 4.239 . 0 0 "[ . 1 . 2 . 3]" 2 477 1 51 MET QB 1 52 ASN HA . . 5.790 3.803 3.629 4.253 . 0 0 "[ . 1 . 2 . 3]" 2 478 1 41 ARG HA 1 41 ARG HG3 . . 4.020 2.095 1.992 2.152 . 0 0 "[ . 1 . 2 . 3]" 2 479 1 41 ARG HA 1 41 ARG HG2 . . 3.820 2.872 2.780 3.081 . 0 0 "[ . 1 . 2 . 3]" 2 480 1 43 LYS QG 1 44 TYR HA . . 5.750 5.054 4.733 5.405 . 0 0 "[ . 1 . 2 . 3]" 2 481 1 10 LYS QD 1 64 CYS HA . . 4.190 3.585 2.738 3.951 . 0 0 "[ . 1 . 2 . 3]" 2 482 1 29 ARG HA 1 29 ARG QG . . 3.550 2.795 2.260 3.021 . 0 0 "[ . 1 . 2 . 3]" 2 483 1 41 ARG HA 1 57 LEU MD1 . . 7.250 4.293 4.003 4.486 . 0 0 "[ . 1 . 2 . 3]" 2 484 1 28 THR MG 1 41 ARG HA . . 6.160 4.521 4.313 4.756 . 0 0 "[ . 1 . 2 . 3]" 2 485 1 38 GLN HA 1 57 LEU MD1 . . 6.530 5.732 5.446 5.928 . 0 0 "[ . 1 . 2 . 3]" 2 486 1 56 THR HA 1 57 LEU HB2 . . 5.010 4.423 4.360 4.506 . 0 0 "[ . 1 . 2 . 3]" 2 487 1 31 PHE HE2 1 33 ASN HA . . 3.090 2.771 2.278 2.923 . 0 0 "[ . 1 . 2 . 3]" 2 488 1 15 PHE QD 1 34 ASN HA . . 4.780 4.364 3.899 4.759 . 0 0 "[ . 1 . 2 . 3]" 2 489 1 26 TYR HA 1 26 TYR HD1 . . 3.480 2.016 1.820 2.191 . 0 0 "[ . 1 . 2 . 3]" 2 490 1 26 TYR HD1 1 43 LYS HA . . 4.930 4.697 4.044 5.091 0.161 18 0 "[ . 1 . 2 . 3]" 2 491 1 28 THR HA 1 30 TYR HE1 . . 5.500 5.654 5.554 5.795 0.295 30 0 "[ . 1 . 2 . 3]" 2 492 1 28 THR HA 1 29 ARG HA . . 5.130 4.516 4.423 4.614 . 0 0 "[ . 1 . 2 . 3]" 2 493 1 54 PHE HA 1 55 GLU HA . . 5.080 4.397 4.356 4.457 . 0 0 "[ . 1 . 2 . 3]" 2 494 1 55 GLU HA 1 56 THR HA . . 5.220 4.563 4.429 4.599 . 0 0 "[ . 1 . 2 . 3]" 2 495 1 20 PRO HA 1 20 PRO HD2 . . 4.480 4.048 4.047 4.049 . 0 0 "[ . 1 . 2 . 3]" 2 496 1 10 LYS HA 1 11 PRO QD . . 2.880 1.947 1.898 2.067 . 0 0 "[ . 1 . 2 . 3]" 2 497 1 14 CYS HA 1 32 TYR QB . . 3.920 3.152 2.948 3.342 . 0 0 "[ . 1 . 2 . 3]" 2 498 1 14 CYS HA 1 52 ASN HB2 . . 4.260 3.442 3.051 4.319 0.059 30 0 "[ . 1 . 2 . 3]" 2 499 1 29 ARG QD 1 55 GLU HA . . 2.920 1.805 1.588 1.957 . 0 0 "[ . 1 . 2 . 3]" 2 500 1 67 GLY HA2 1 68 PRO QD . . 3.970 2.491 1.926 3.451 . 0 0 "[ . 1 . 2 . 3]" 2 501 1 13 PHE HA 1 13 PHE HB2 . . 3.010 2.341 2.322 2.352 . 0 0 "[ . 1 . 2 . 3]" 2 502 1 29 ARG HA 1 55 GLU HB3 . . 5.080 4.562 3.834 5.085 0.005 30 0 "[ . 1 . 2 . 3]" 2 503 1 65 GLU HA 1 65 GLU QG . . 3.030 2.009 1.953 2.071 . 0 0 "[ . 1 . 2 . 3]" 2 504 1 27 ILE HA 1 27 ILE HB . . 2.960 2.969 2.845 2.990 0.030 2 0 "[ . 1 . 2 . 3]" 2 505 1 56 THR HB 1 58 GLU HB3 . . 4.510 3.847 3.691 4.127 . 0 0 "[ . 1 . 2 . 3]" 2 506 1 29 ARG HB3 1 55 GLU HA . . 3.310 3.476 3.358 3.654 0.344 30 0 "[ . 1 . 2 . 3]" 2 507 1 11 PRO HA 1 11 PRO QG . . 3.830 3.540 3.539 3.540 . 0 0 "[ . 1 . 2 . 3]" 2 508 1 13 PHE HA 1 16 LEU QD . . 4.890 2.626 2.000 3.718 . 0 0 "[ . 1 . 2 . 3]" 2 509 1 27 ILE HA 1 27 ILE QG . . 3.850 2.613 2.479 2.988 . 0 0 "[ . 1 . 2 . 3]" 2 510 1 43 LYS HA 1 43 LYS QG . . 3.640 2.782 2.002 3.429 . 0 0 "[ . 1 . 2 . 3]" 2 511 1 14 CYS HA 1 51 MET QB . . 6.930 5.127 4.791 5.752 . 0 0 "[ . 1 . 2 . 3]" 2 512 1 29 ARG QG 1 55 GLU HA . . 4.110 3.735 2.997 3.966 . 0 0 "[ . 1 . 2 . 3]" 2 513 1 34 ASN HA 1 37 LYS HG2 . . 4.300 3.991 2.823 4.408 0.108 15 0 "[ . 1 . 2 . 3]" 2 514 1 34 ASN HA 1 37 LYS HG3 . . 4.350 2.910 2.375 4.296 . 0 0 "[ . 1 . 2 . 3]" 2 515 1 56 THR HB 1 57 LEU HB2 . . 5.830 5.361 5.138 5.543 . 0 0 "[ . 1 . 2 . 3]" 2 516 1 11 PRO QD 1 13 PHE HZ . . 5.460 5.164 4.679 5.227 . 0 0 "[ . 1 . 2 . 3]" 2 517 1 63 ILE HA 1 66 ASP HA . . 4.240 4.266 4.105 4.417 0.177 7 0 "[ . 1 . 2 . 3]" 2 518 1 67 GLY HA3 1 68 PRO QD . . 4.280 2.379 1.939 3.444 . 0 0 "[ . 1 . 2 . 3]" 2 519 1 24 ARG HA 1 45 GLY QA . . 4.450 2.811 1.865 3.809 . 0 0 "[ . 1 . 2 . 3]" 2 520 1 24 ARG HA 1 24 ARG QD . . 4.570 3.785 1.990 4.296 . 0 0 "[ . 1 . 2 . 3]" 2 521 1 59 GLU HA 1 62 ASN HB2 . . 3.290 2.839 2.201 3.585 0.295 12 0 "[ . 1 . 2 . 3]" 2 522 1 59 GLU HA 1 62 ASN HB3 . . 3.580 3.212 2.761 3.623 0.043 28 0 "[ . 1 . 2 . 3]" 2 523 1 19 ASP QB 1 49 GLY QA . . 3.540 2.917 1.993 3.779 0.239 19 0 "[ . 1 . 2 . 3]" 2 524 1 51 MET HA 1 53 ASN HB2 . . 6.100 5.338 4.451 6.037 . 0 0 "[ . 1 . 2 . 3]" 2 525 1 59 GLU HA 1 59 GLU QG . . 3.770 2.413 1.951 3.288 . 0 0 "[ . 1 . 2 . 3]" 2 526 1 51 MET HA 1 51 MET HG2 . . 3.060 2.865 1.973 3.649 0.589 17 6 "[ * - * * . + *2 . 3]" 2 527 1 51 MET HA 1 53 ASN HB3 . . 4.390 4.183 3.725 4.528 0.138 18 0 "[ . 1 . 2 . 3]" 2 528 1 58 GLU HA 1 58 GLU HG2 . . 4.260 2.637 2.566 2.695 . 0 0 "[ . 1 . 2 . 3]" 2 529 1 58 GLU HA 1 58 GLU HG3 . . 3.450 2.349 2.274 2.457 . 0 0 "[ . 1 . 2 . 3]" 2 530 1 24 ARG HA 1 24 ARG HB2 . . 3.030 2.685 2.411 3.027 . 0 0 "[ . 1 . 2 . 3]" 2 531 1 48 LEU HA 1 48 LEU HB3 . . 3.040 2.917 2.194 3.006 . 0 0 "[ . 1 . 2 . 3]" 2 532 1 18 GLU QG 1 20 PRO HD3 . . 3.840 2.521 2.156 2.820 . 0 0 "[ . 1 . 2 . 3]" 2 533 1 57 LEU HG 1 58 GLU HA . . 4.410 4.124 3.917 4.393 . 0 0 "[ . 1 . 2 . 3]" 2 534 1 57 LEU MD2 1 58 GLU HA . . 6.460 4.256 3.967 4.712 . 0 0 "[ . 1 . 2 . 3]" 2 535 1 54 PHE QD 1 60 CYS HB3 . . 4.120 3.758 3.704 3.843 . 0 0 "[ . 1 . 2 . 3]" 2 536 1 30 TYR QD 1 39 CYS HB2 . . 4.410 4.364 4.183 4.495 0.085 30 0 "[ . 1 . 2 . 3]" 2 537 1 30 TYR QD 1 41 ARG QD . . 4.550 3.663 3.242 3.839 . 0 0 "[ . 1 . 2 . 3]" 2 538 1 25 GLY HA2 1 26 TYR HD1 . . 5.220 4.963 4.411 5.352 0.132 11 0 "[ . 1 . 2 . 3]" 2 539 1 20 PRO HA 1 45 GLY QA . . 4.900 4.419 3.776 4.952 0.052 2 0 "[ . 1 . 2 . 3]" 2 540 1 54 PHE HB2 1 60 CYS HB2 . . 3.450 1.880 1.820 1.945 . 0 0 "[ . 1 . 2 . 3]" 2 541 1 20 PRO QB 1 45 GLY QA . . 4.230 3.169 2.393 3.838 . 0 0 "[ . 1 . 2 . 3]" 2 542 1 54 PHE HB2 1 60 CYS HA . . 3.330 3.587 3.468 3.724 0.394 7 0 "[ . 1 . 2 . 3]" 2 543 1 39 CYS HB3 1 60 CYS HB3 . . 3.600 2.883 2.634 3.054 . 0 0 "[ . 1 . 2 . 3]" 2 544 1 32 TYR QB 1 64 CYS HB2 . . 3.290 2.855 2.748 2.986 . 0 0 "[ . 1 . 2 . 3]" 2 545 1 16 LEU QB 1 52 ASN HB2 . . 3.430 2.756 2.398 2.999 . 0 0 "[ . 1 . 2 . 3]" 2 546 1 33 ASN QB 1 40 GLU HB2 . . 4.500 2.603 2.100 2.960 . 0 0 "[ . 1 . 2 . 3]" 2 547 1 37 LYS HA 1 37 LYS HG3 . . 3.190 2.376 2.096 3.360 0.170 8 0 "[ . 1 . 2 . 3]" 2 548 1 39 CYS HB2 1 61 LYS QG . . 4.020 2.656 2.310 3.013 . 0 0 "[ . 1 . 2 . 3]" 2 549 1 39 CYS HB2 1 57 LEU MD1 . . 5.070 2.069 1.847 2.277 . 0 0 "[ . 1 . 2 . 3]" 2 550 1 28 THR MG 1 41 ARG QD . . 5.950 3.269 2.802 3.545 . 0 0 "[ . 1 . 2 . 3]" 2 551 1 57 LEU HA 1 57 LEU MD1 . . 4.710 2.377 2.168 2.611 . 0 0 "[ . 1 . 2 . 3]" 2 552 1 15 PHE QD 1 34 ASN QB . . 3.810 3.806 3.484 4.154 0.344 18 0 "[ . 1 . 2 . 3]" 2 553 1 10 LYS QE 1 15 PHE HZ . . 3.420 3.138 1.992 3.738 0.318 13 0 "[ . 1 . 2 . 3]" 2 554 1 15 PHE HB2 1 15 PHE QD . . 3.280 2.330 2.325 2.340 . 0 0 "[ . 1 . 2 . 3]" 2 555 1 29 ARG QD 1 54 PHE HA . . 5.720 4.179 3.521 4.643 . 0 0 "[ . 1 . 2 . 3]" 2 556 1 52 ASN HB3 1 53 ASN HA . . 6.070 4.740 4.577 5.265 . 0 0 "[ . 1 . 2 . 3]" 2 557 1 50 ASN HA 1 50 ASN HB3 . . 2.570 2.541 2.340 2.619 0.049 7 0 "[ . 1 . 2 . 3]" 2 558 1 54 PHE HB3 1 60 CYS HB3 . . 3.610 4.083 3.902 4.270 0.660 17 13 "[- **.* * 1 ***+* 2 * * * 3]" 2 559 1 29 ARG HB3 1 29 ARG QD . . 3.560 2.358 1.998 2.516 . 0 0 "[ . 1 . 2 . 3]" 2 560 1 37 LYS QB 1 37 LYS HE3 . . 3.790 2.779 1.960 3.414 . 0 0 "[ . 1 . 2 . 3]" 2 561 1 10 LYS QB 1 10 LYS QE . . 3.690 3.087 1.985 3.733 0.043 9 0 "[ . 1 . 2 . 3]" 2 562 1 57 LEU HG 1 61 LYS HE2 . . 4.290 4.200 2.768 4.585 0.295 21 0 "[ . 1 . 2 . 3]" 2 563 1 57 LEU MD1 1 61 LYS HE3 . . 5.890 3.573 3.125 4.501 . 0 0 "[ . 1 . 2 . 3]" 2 564 1 57 LEU MD2 1 61 LYS HE3 . . 5.880 3.710 2.755 4.191 . 0 0 "[ . 1 . 2 . 3]" 2 565 1 62 ASN HB2 1 63 ILE MD . . 6.510 4.131 3.279 5.459 . 0 0 "[ . 1 . 2 . 3]" 2 566 1 62 ASN HB3 1 63 ILE MD . . 6.220 2.808 1.951 4.392 . 0 0 "[ . 1 . 2 . 3]" 2 567 1 30 TYR HB3 1 57 LEU MD1 . . 5.920 2.727 2.525 2.981 . 0 0 "[ . 1 . 2 . 3]" 2 568 1 57 LEU MD1 1 60 CYS HB2 . . 6.620 4.797 4.554 5.059 . 0 0 "[ . 1 . 2 . 3]" 2 569 1 54 PHE QE 1 64 CYS HB3 . . 4.740 4.873 4.727 5.055 0.315 22 0 "[ . 1 . 2 . 3]" 2 570 1 54 PHE HZ 1 64 CYS HB3 . . 4.830 4.974 4.834 5.181 0.351 22 0 "[ . 1 . 2 . 3]" 2 571 1 14 CYS HB3 1 15 PHE QD . . 4.720 3.931 3.631 4.144 . 0 0 "[ . 1 . 2 . 3]" 2 572 1 30 TYR QD 1 39 CYS HB3 . . 3.640 3.410 3.304 3.508 . 0 0 "[ . 1 . 2 . 3]" 2 573 1 30 TYR HA 1 41 ARG QB . . 5.030 4.640 4.523 4.690 . 0 0 "[ . 1 . 2 . 3]" 2 574 1 38 GLN HA 1 65 GLU QG . . 3.810 3.453 3.366 3.579 . 0 0 "[ . 1 . 2 . 3]" 2 575 1 14 CYS HA 1 14 CYS HB3 . . 2.920 2.598 2.556 2.632 . 0 0 "[ . 1 . 2 . 3]" 2 576 1 61 LYS QB 1 61 LYS HE3 . . 3.870 3.852 3.422 4.322 0.452 15 0 "[ . 1 . 2 . 3]" 2 577 1 54 PHE HB3 1 60 CYS HA . . 4.120 3.420 3.331 3.502 . 0 0 "[ . 1 . 2 . 3]" 2 578 1 61 LYS QB 1 65 GLU QG . . 4.280 2.848 2.524 3.232 . 0 0 "[ . 1 . 2 . 3]" 2 579 1 61 LYS QB 1 65 GLU HB2 . . 4.250 1.945 1.848 2.056 . 0 0 "[ . 1 . 2 . 3]" 2 580 1 58 GLU HG3 1 61 LYS QB . . 4.280 3.954 3.787 4.165 . 0 0 "[ . 1 . 2 . 3]" 2 581 1 39 CYS HB3 1 61 LYS QG . . 4.000 3.624 3.442 3.907 . 0 0 "[ . 1 . 2 . 3]" 2 582 1 29 ARG QG 1 55 GLU QG . . 3.420 3.864 3.747 4.166 0.746 30 3 "[ . 1 . 2* .- +]" 2 583 1 61 LYS QG 1 65 GLU QG . . 4.100 2.781 1.889 3.948 . 0 0 "[ . 1 . 2 . 3]" 2 584 1 39 CYS HB3 1 57 LEU MD1 . . 5.200 1.940 1.871 2.201 . 0 0 "[ . 1 . 2 . 3]" 2 585 1 59 GLU QG 1 63 ILE MD . . 6.440 3.140 1.831 4.807 . 0 0 "[ . 1 . 2 . 3]" 2 586 1 27 ILE MG 1 44 TYR QB . . 6.540 4.233 3.605 4.621 . 0 0 "[ . 1 . 2 . 3]" 2 587 1 29 ARG HB2 1 44 TYR QB . . 3.400 2.427 2.018 3.025 . 0 0 "[ . 1 . 2 . 3]" 2 588 1 27 ILE MD 1 44 TYR QB . . 6.080 2.498 1.854 3.434 . 0 0 "[ . 1 . 2 . 3]" 2 589 1 57 LEU MD1 1 58 GLU HG3 . . 6.630 6.872 6.711 7.061 0.431 21 0 "[ . 1 . 2 . 3]" 2 590 1 27 ILE MG 1 55 GLU QG . . 6.410 4.743 4.410 5.105 . 0 0 "[ . 1 . 2 . 3]" 2 591 1 31 PHE HE1 1 40 GLU HB3 . . 3.960 3.063 2.275 3.615 . 0 0 "[ . 1 . 2 . 3]" 2 592 1 11 PRO QB 1 13 PHE HE1 . . 3.780 3.800 3.672 4.062 0.282 23 0 "[ . 1 . 2 . 3]" 2 593 1 11 PRO QB 1 13 PHE QD . . 3.290 2.770 2.457 2.904 . 0 0 "[ . 1 . 2 . 3]" 2 594 1 13 PHE HZ 1 63 ILE QG . . 3.540 3.792 3.125 4.003 0.463 28 0 "[ . 1 . 2 . 3]" 2 595 1 24 ARG HB2 1 26 TYR QE . . 4.310 4.279 3.307 4.585 0.275 17 0 "[ . 1 . 2 . 3]" 2 596 1 29 ARG HB3 1 42 PHE HZ . . 4.770 4.074 3.687 4.291 . 0 0 "[ . 1 . 2 . 3]" 2 597 1 32 TYR QE 1 37 LYS QB . . 4.660 3.812 3.321 4.289 . 0 0 "[ . 1 . 2 . 3]" 2 598 1 14 CYS HB2 1 15 PHE HA . . 4.680 4.748 4.611 4.868 0.188 23 0 "[ . 1 . 2 . 3]" 2 599 1 13 PHE HA 1 16 LEU QB . . 2.890 2.028 1.944 2.221 . 0 0 "[ . 1 . 2 . 3]" 2 600 1 34 ASN HA 1 37 LYS QB . . 4.570 4.259 4.140 4.408 . 0 0 "[ . 1 . 2 . 3]" 2 601 1 36 THR HB 1 38 GLN QB . . 3.270 3.602 3.295 3.902 0.632 15 6 "[ . 1 + -2 * * **]" 2 602 1 34 ASN HA 1 37 LYS QD . . 4.820 4.368 4.251 4.433 . 0 0 "[ . 1 . 2 . 3]" 2 603 1 58 GLU HA 1 58 GLU HB2 . . 2.820 2.718 2.687 2.752 . 0 0 "[ . 1 . 2 . 3]" 2 604 1 16 LEU QB 1 52 ASN HB3 . . 3.490 3.654 3.095 3.860 0.370 11 0 "[ . 1 . 2 . 3]" 2 605 1 13 PHE QB 1 51 MET QB . . 4.260 1.970 1.742 2.593 . 0 0 "[ . 1 . 2 . 3]" 2 606 1 27 ILE HB 1 44 TYR QB . . 4.410 2.865 1.989 3.399 . 0 0 "[ . 1 . 2 . 3]" 2 607 1 29 ARG HB3 1 44 TYR QB . . 5.040 3.454 3.122 3.903 . 0 0 "[ . 1 . 2 . 3]" 2 608 1 17 GLU QB 1 18 GLU QG . . 4.250 3.987 3.540 4.771 0.521 15 1 "[ . 1 + 2 . 3]" 2 609 1 11 PRO QG 1 63 ILE MG . . 5.520 2.536 2.307 2.746 . 0 0 "[ . 1 . 2 . 3]" 2 610 1 13 PHE QD 1 51 MET QB . . 4.510 2.794 2.595 3.111 . 0 0 "[ . 1 . 2 . 3]" 2 611 1 10 LYS QD 1 15 PHE HE2 . . 4.730 3.798 3.491 3.994 . 0 0 "[ . 1 . 2 . 3]" 2 612 1 29 ARG QG 1 44 TYR HD2 . . 4.250 2.372 1.859 3.476 . 0 0 "[ . 1 . 2 . 3]" 2 613 1 27 ILE QG 1 44 TYR HD2 . . 4.470 4.305 3.638 4.842 0.372 5 0 "[ . 1 . 2 . 3]" 2 614 1 26 TYR HD1 1 27 ILE QG . . 5.210 4.891 4.521 5.293 0.083 29 0 "[ . 1 . 2 . 3]" 2 615 1 24 ARG HB3 1 26 TYR QE . . 4.520 4.185 2.860 4.589 0.069 11 0 "[ . 1 . 2 . 3]" 2 616 1 26 TYR QE 1 43 LYS QG . . 4.620 3.372 2.841 4.176 . 0 0 "[ . 1 . 2 . 3]" 2 617 1 63 ILE MG 1 64 CYS HA . . 6.460 3.173 2.970 3.605 . 0 0 "[ . 1 . 2 . 3]" 2 618 1 28 THR HA 1 43 LYS QD . . 3.550 3.930 3.439 4.204 0.654 14 9 "[ *.- * +. **2 *** 3]" 2 619 1 21 GLY HA2 1 22 ILE QG . . 4.270 3.391 3.040 5.012 0.742 5 1 "[ + 1 . 2 . 3]" 2 620 1 25 GLY HA3 1 27 ILE QG . . 3.790 3.873 3.121 4.251 0.461 8 0 "[ . 1 . 2 . 3]" 2 621 1 61 LYS HA 1 61 LYS QD . . 4.120 3.590 3.290 3.919 . 0 0 "[ . 1 . 2 . 3]" 2 622 1 22 ILE QG 1 49 GLY QA . . 4.350 4.857 4.642 5.039 0.689 24 17 "[****. - **** * * * * +*** 3]" 2 623 1 11 PRO QD 1 63 ILE MG . . 5.680 4.096 3.669 4.317 . 0 0 "[ . 1 . 2 . 3]" 2 624 1 50 ASN HB2 1 51 MET QB . . 5.920 3.925 3.315 4.487 . 0 0 "[ . 1 . 2 . 3]" 2 625 1 16 LEU QD 1 50 ASN HB2 . . 5.050 2.960 1.986 3.768 . 0 0 "[ . 1 . 2 . 3]" 2 626 1 16 LEU QD 1 52 ASN HB2 . . 5.680 3.964 3.347 4.558 . 0 0 "[ . 1 . 2 . 3]" 2 627 1 13 PHE HB3 1 16 LEU QD . . 5.390 4.135 3.509 5.187 . 0 0 "[ . 1 . 2 . 3]" 2 628 1 57 LEU HA 1 57 LEU HG . . 3.720 2.706 2.575 2.796 . 0 0 "[ . 1 . 2 . 3]" 2 629 1 16 LEU QD 1 50 ASN HB3 . . 5.450 3.615 2.898 4.135 . 0 0 "[ . 1 . 2 . 3]" 2 630 1 29 ARG QG 1 44 TYR QB . . 3.150 1.915 1.705 2.494 . 0 0 "[ . 1 . 2 . 3]" 2 631 1 18 GLU QG 1 20 PRO HG3 . . 3.370 3.543 3.011 3.952 0.582 23 1 "[ . 1 . 2 + . 3]" 2 632 1 16 LEU QD 1 17 GLU QG . . 7.350 3.458 2.020 5.240 . 0 0 "[ . 1 . 2 . 3]" 2 633 1 36 THR MG 1 40 GLU HB2 . . 5.270 5.055 4.566 5.311 0.041 4 0 "[ . 1 . 2 . 3]" 2 634 1 57 LEU HG 1 61 LYS QD . . 3.280 3.149 2.124 3.700 0.420 19 0 "[ . 1 . 2 . 3]" 2 635 1 27 ILE MG 1 44 TYR HD2 . . 6.370 4.400 3.133 5.183 . 0 0 "[ . 1 . 2 . 3]" 2 636 1 30 TYR HE2 1 57 LEU MD2 . . 6.190 3.742 3.500 4.031 . 0 0 "[ . 1 . 2 . 3]" 2 637 1 28 THR MG 1 30 TYR HA . . 6.810 5.547 5.382 5.668 . 0 0 "[ . 1 . 2 . 3]" 2 638 1 29 ARG HB2 1 30 TYR HA . . 4.600 4.694 4.618 4.802 0.202 16 0 "[ . 1 . 2 . 3]" 2 639 1 29 ARG HB2 1 53 ASN HA . . 4.130 4.300 4.169 4.436 0.306 25 0 "[ . 1 . 2 . 3]" 2 640 1 40 GLU HA 1 57 LEU MD1 . . 6.270 3.455 3.252 3.616 . 0 0 "[ . 1 . 2 . 3]" 2 641 1 27 ILE MD 1 46 GLY QA . . 5.610 3.964 2.849 4.532 . 0 0 "[ . 1 . 2 . 3]" 2 642 1 18 GLU HA 1 18 GLU QG . . 3.550 3.275 3.256 3.389 . 0 0 "[ . 1 . 2 . 3]" 2 643 1 9 LEU MD2 1 11 PRO QD . . 7.130 6.020 3.508 7.737 0.607 17 1 "[ . 1 . + 2 . 3]" 2 644 1 57 LEU MD1 1 58 GLU HA . . 7.050 5.448 5.321 5.662 . 0 0 "[ . 1 . 2 . 3]" 2 645 1 57 LEU HB2 1 58 GLU HA . . 5.960 5.642 5.606 5.664 . 0 0 "[ . 1 . 2 . 3]" 2 646 1 22 ILE MG 1 23 CYS HB2 . . 8.030 5.988 4.586 6.632 . 0 0 "[ . 1 . 2 . 3]" 2 647 1 27 ILE MG 1 29 ARG QD . . 6.060 3.531 2.722 4.278 . 0 0 "[ . 1 . 2 . 3]" 2 648 1 25 GLY HA2 1 27 ILE MD . . 6.260 4.894 3.813 5.757 . 0 0 "[ . 1 . 2 . 3]" 2 649 1 22 ILE MG 1 23 CYS HB3 . . 6.460 5.739 4.711 6.614 0.154 6 0 "[ . 1 . 2 . 3]" 2 650 1 30 TYR HB3 1 57 LEU HB2 . . 5.000 4.184 3.888 4.554 . 0 0 "[ . 1 . 2 . 3]" 2 651 1 28 THR MG 1 41 ARG HG3 . . 5.350 3.609 3.399 3.772 . 0 0 "[ . 1 . 2 . 3]" 2 652 1 57 LEU MD1 1 61 LYS QD . . 6.100 4.103 3.077 4.559 . 0 0 "[ . 1 . 2 . 3]" 2 653 1 18 GLU HB2 1 42 PHE HD2 . . 4.220 2.854 2.458 3.080 . 0 0 "[ . 1 . 2 . 3]" 2 654 1 18 GLU HB3 1 42 PHE HB2 . . 4.830 4.381 3.967 4.945 0.115 5 0 "[ . 1 . 2 . 3]" 2 655 1 13 PHE QD 1 54 PHE QE . . 4.980 4.225 4.093 4.364 . 0 0 "[ . 1 . 2 . 3]" 2 656 1 13 PHE HE1 1 54 PHE QE . . 4.280 3.048 2.859 3.204 . 0 0 "[ . 1 . 2 . 3]" 2 657 1 13 PHE HE1 1 54 PHE HZ . . 4.340 1.968 1.904 2.061 . 0 0 "[ . 1 . 2 . 3]" 2 658 1 13 PHE QD 1 54 PHE HZ . . 4.170 4.196 4.132 4.277 0.107 12 0 "[ . 1 . 2 . 3]" 2 659 1 20 PRO HA 1 44 TYR HD1 . . 3.890 2.041 1.823 2.245 . 0 0 "[ . 1 . 2 . 3]" 2 660 1 32 TYR HA 1 32 TYR QD . . 3.220 2.979 2.844 3.082 . 0 0 "[ . 1 . 2 . 3]" 2 661 1 26 TYR HA 1 26 TYR QE . . 4.540 4.361 4.218 4.505 . 0 0 "[ . 1 . 2 . 3]" 2 662 1 17 GLU HA 1 31 PHE HD2 . . 4.450 3.992 3.340 4.456 0.006 3 0 "[ . 1 . 2 . 3]" 2 663 1 54 PHE QD 1 60 CYS HB2 . . 3.440 2.279 2.200 2.389 . 0 0 "[ . 1 . 2 . 3]" 2 664 1 42 PHE HZ 1 53 ASN HB3 . . 4.020 3.812 3.577 4.108 0.088 25 0 "[ . 1 . 2 . 3]" 2 665 1 42 PHE HZ 1 44 TYR QB . . 4.100 3.646 2.981 4.173 0.073 9 0 "[ . 1 . 2 . 3]" 2 666 1 26 TYR QE 1 43 LYS QE . . 5.400 3.517 2.676 4.229 . 0 0 "[ . 1 . 2 . 3]" 2 667 1 30 TYR HB2 1 30 TYR QD . . 3.210 2.650 2.602 2.680 . 0 0 "[ . 1 . 2 . 3]" 2 668 1 32 TYR QE 1 65 GLU QG . . 3.820 1.923 1.766 2.176 . 0 0 "[ . 1 . 2 . 3]" 2 669 1 42 PHE HE1 1 53 ASN HB2 . . 3.870 3.986 3.921 4.098 0.228 22 0 "[ . 1 . 2 . 3]" 2 670 1 54 PHE HB3 1 54 PHE QD . . 3.070 2.425 2.403 2.464 . 0 0 "[ . 1 . 2 . 3]" 2 671 1 42 PHE HB2 1 42 PHE HD2 . . 2.950 2.373 2.357 2.396 . 0 0 "[ . 1 . 2 . 3]" 2 672 1 13 PHE HB3 1 13 PHE QD . . 2.980 2.313 2.301 2.322 . 0 0 "[ . 1 . 2 . 3]" 2 673 1 20 PRO QB 1 42 PHE HE2 . . 4.410 3.331 2.950 3.610 . 0 0 "[ . 1 . 2 . 3]" 2 674 1 20 PRO HG3 1 42 PHE HD2 . . 3.410 3.607 3.275 3.913 0.503 18 1 "[ . 1 . + 2 . 3]" 2 675 1 30 TYR HE2 1 41 ARG HG2 . . 3.640 3.940 3.785 4.078 0.438 29 0 "[ . 1 . 2 . 3]" 2 676 1 31 PHE HD1 1 40 GLU HB2 . . 4.320 3.713 3.316 4.538 0.218 30 0 "[ . 1 . 2 . 3]" 2 677 1 26 TYR HD1 1 45 GLY QA . . 4.150 2.911 1.947 3.623 . 0 0 "[ . 1 . 2 . 3]" 2 678 1 42 PHE HB3 1 42 PHE HD1 . . 2.930 2.700 2.614 2.798 . 0 0 "[ . 1 . 2 . 3]" 2 679 1 13 PHE QD 1 52 ASN HB2 . . 4.170 3.117 2.730 3.599 . 0 0 "[ . 1 . 2 . 3]" 2 680 1 30 TYR HE2 1 41 ARG HA . . 4.330 4.307 4.162 4.387 0.057 23 0 "[ . 1 . 2 . 3]" 2 681 1 29 ARG HA 1 30 TYR HA . . 4.490 4.454 4.389 4.487 . 0 0 "[ . 1 . 2 . 3]" 2 682 1 29 ARG HA 1 42 PHE HE1 . . 4.780 4.822 4.615 4.920 0.140 7 0 "[ . 1 . 2 . 3]" 2 683 1 30 TYR HE2 1 41 ARG QD . . 4.790 1.953 1.808 2.121 . 0 0 "[ . 1 . 2 . 3]" 2 684 1 29 ARG HB2 1 42 PHE HE1 . . 3.480 3.070 2.923 3.210 . 0 0 "[ . 1 . 2 . 3]" 2 685 1 29 ARG HA 1 29 ARG QD . . 3.180 2.107 1.852 3.045 . 0 0 "[ . 1 . 2 . 3]" 2 686 1 26 TYR HA 1 45 GLY QA . . 3.750 3.528 2.132 4.119 0.369 22 0 "[ . 1 . 2 . 3]" 2 687 1 50 ASN HA 1 50 ASN HB2 . . 2.730 2.433 2.365 2.656 . 0 0 "[ . 1 . 2 . 3]" 2 688 1 34 ASN HA 1 37 LYS HA . . 3.790 2.408 2.235 2.638 . 0 0 "[ . 1 . 2 . 3]" 2 689 1 40 GLU HA 1 57 LEU MD2 . . 6.600 5.420 5.167 5.504 . 0 0 "[ . 1 . 2 . 3]" 2 690 1 57 LEU MD1 1 61 LYS HE2 . . 6.450 4.182 3.005 4.695 . 0 0 "[ . 1 . 2 . 3]" 2 691 1 11 PRO QB 1 13 PHE HB3 . . 4.250 4.244 3.779 4.412 0.162 27 0 "[ . 1 . 2 . 3]" 2 692 1 57 LEU MD2 1 61 LYS QD . . 8.170 3.082 2.377 3.624 . 0 0 "[ . 1 . 2 . 3]" 2 693 1 10 LYS HA 1 10 LYS QG . . 3.920 1.960 1.900 2.132 . 0 0 "[ . 1 . 2 . 3]" 2 694 1 37 LYS HA 1 37 LYS HG2 . . 3.060 3.046 2.250 3.285 0.225 30 0 "[ . 1 . 2 . 3]" 2 695 1 58 GLU HA 1 61 LYS QD . . 3.880 3.689 3.064 4.070 0.190 27 0 "[ . 1 . 2 . 3]" 2 696 1 61 LYS HA 1 61 LYS QG . . 3.710 2.314 2.087 2.594 . 0 0 "[ . 1 . 2 . 3]" 2 697 1 58 GLU HA 1 61 LYS QG . . 3.650 2.858 1.891 3.913 0.263 17 0 "[ . 1 . 2 . 3]" 2 698 1 39 CYS HB2 1 57 LEU MD2 . . 6.510 3.553 3.190 3.810 . 0 0 "[ . 1 . 2 . 3]" 2 699 1 58 GLU HA 1 61 LYS QB . . 3.270 2.451 2.345 2.658 . 0 0 "[ . 1 . 2 . 3]" 2 700 1 51 MET HA 1 51 MET ME . . 5.000 3.791 2.505 4.223 . 0 0 "[ . 1 . 2 . 3]" 2 701 1 16 LEU HA 1 17 GLU QG . . 5.090 3.888 3.496 4.597 . 0 0 "[ . 1 . 2 . 3]" 2 702 1 20 PRO HA 1 20 PRO HG3 . . 4.170 3.909 3.908 3.910 . 0 0 "[ . 1 . 2 . 3]" 2 703 1 29 ARG QD 1 55 GLU QG . . 3.360 2.068 1.941 2.940 . 0 0 "[ . 1 . 2 . 3]" 2 704 1 35 GLN HA 1 35 GLN HB3 . . 2.900 2.963 2.884 3.014 0.114 24 0 "[ . 1 . 2 . 3]" 2 705 1 32 TYR HA 1 39 CYS HB3 . . 4.230 4.131 3.997 4.251 0.021 29 0 "[ . 1 . 2 . 3]" 2 706 1 28 THR HA 1 41 ARG HG2 . . 3.720 4.023 3.817 4.211 0.491 30 0 "[ . 1 . 2 . 3]" 2 707 1 31 PHE HE1 1 42 PHE HB2 . . 4.050 3.375 3.141 3.887 . 0 0 "[ . 1 . 2 . 3]" 2 708 1 36 THR HA 1 37 LYS QB . . 4.410 4.153 3.995 4.274 . 0 0 "[ . 1 . 2 . 3]" 2 709 1 61 LYS HA 1 65 GLU QG . . 3.220 2.761 2.468 3.235 0.015 3 0 "[ . 1 . 2 . 3]" 2 710 1 61 LYS HA 1 65 GLU QB . . 3.600 1.990 1.906 2.172 . 0 0 "[ . 1 . 2 . 3]" 2 711 1 13 PHE HB2 1 16 LEU QD . . 5.140 3.686 3.151 4.665 . 0 0 "[ . 1 . 2 . 3]" 2 712 1 57 LEU HG 1 61 LYS HE3 . . 4.200 3.561 2.927 4.510 0.310 16 0 "[ . 1 . 2 . 3]" 2 713 1 18 GLU HB3 1 31 PHE HB2 . . 4.920 3.954 3.797 4.148 . 0 0 "[ . 1 . 2 . 3]" 2 714 1 18 GLU HB2 1 31 PHE HB2 . . 5.150 3.786 3.677 3.899 . 0 0 "[ . 1 . 2 . 3]" 2 715 1 61 LYS QD 1 65 GLU QG . . 4.570 2.571 1.979 3.587 . 0 0 "[ . 1 . 2 . 3]" 2 716 1 39 CYS HA 1 40 GLU QG . . 4.590 3.948 3.228 5.010 0.420 15 0 "[ . 1 . 2 . 3]" 2 717 1 48 LEU HB2 1 48 LEU HG . . 3.120 2.708 2.180 2.997 . 0 0 "[ . 1 . 2 . 3]" 2 718 1 60 CYS HA 1 63 ILE HB . . 3.630 3.092 2.896 3.573 . 0 0 "[ . 1 . 2 . 3]" 2 719 1 57 LEU MD1 1 61 LYS QG . . 5.660 3.552 3.296 3.844 . 0 0 "[ . 1 . 2 . 3]" 2 720 1 37 LYS QB 1 37 LYS HE2 . . 4.100 2.456 2.023 3.571 . 0 0 "[ . 1 . 2 . 3]" 2 721 1 13 PHE HB2 1 51 MET QB . . 4.020 1.994 1.758 2.672 . 0 0 "[ . 1 . 2 . 3]" 2 722 1 13 PHE HB3 1 51 MET QB . . 4.030 3.165 2.656 3.557 . 0 0 "[ . 1 . 2 . 3]" 2 723 1 33 ASN QB 1 40 GLU HB3 . . 3.870 3.782 3.474 3.977 0.107 14 0 "[ . 1 . 2 . 3]" 2 724 1 28 THR MG 1 42 PHE HA . . 6.940 5.593 5.280 5.731 . 0 0 "[ . 1 . 2 . 3]" 2 725 1 57 LEU MD2 1 58 GLU HG3 . . 7.940 4.952 4.617 5.346 . 0 0 "[ . 1 . 2 . 3]" 2 726 1 57 LEU MD2 1 61 LYS HE2 . . 5.800 4.037 2.774 4.870 . 0 0 "[ . 1 . 2 . 3]" 2 727 1 57 LEU MD1 1 60 CYS HB3 . . 5.740 3.627 3.349 3.901 . 0 0 "[ . 1 . 2 . 3]" 2 728 1 28 THR HA 1 43 LYS HA . . 4.900 3.149 2.498 3.815 . 0 0 "[ . 1 . 2 . 3]" 2 stop_ save_ save_distance_constraint_statistics_3 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 3 _Distance_constraint_stats_list.Constraint_count 30 _Distance_constraint_stats_list.Viol_count 654 _Distance_constraint_stats_list.Viol_total 4124.841 _Distance_constraint_stats_list.Viol_max 0.459 _Distance_constraint_stats_list.Viol_rms 0.1268 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1528 _Distance_constraint_stats_list.Viol_average_violations_only 0.2102 _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 11 PRO 15.462 0.325 23 0 "[ . 1 . 2 . 3]" 1 12 ASP 8.982 0.274 9 0 "[ . 1 . 2 . 3]" 1 13 PHE 15.917 0.348 23 0 "[ . 1 . 2 . 3]" 1 14 CYS 15.462 0.325 23 0 "[ . 1 . 2 . 3]" 1 15 PHE 8.982 0.274 9 0 "[ . 1 . 2 . 3]" 1 16 LEU 15.917 0.348 23 0 "[ . 1 . 2 . 3]" 1 29 ARG 11.502 0.339 9 0 "[ . 1 . 2 . 3]" 1 30 TYR 2.509 0.307 17 0 "[ . 1 . 2 . 3]" 1 31 PHE 17.235 0.347 23 0 "[ . 1 . 2 . 3]" 1 33 ASN 24.240 0.459 18 0 "[ . 1 . 2 . 3]" 1 38 GLN 24.240 0.459 18 0 "[ . 1 . 2 . 3]" 1 40 GLU 17.235 0.347 23 0 "[ . 1 . 2 . 3]" 1 42 PHE 11.502 0.339 9 0 "[ . 1 . 2 . 3]" 1 54 PHE 2.509 0.307 17 0 "[ . 1 . 2 . 3]" 1 56 THR 13.376 0.342 25 0 "[ . 1 . 2 . 3]" 1 57 LEU 6.850 0.309 19 0 "[ . 1 . 2 . 3]" 1 58 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]" 1 59 GLU 14.550 0.352 25 0 "[ . 1 . 2 . 3]" 1 60 CYS 20.249 0.342 25 0 "[ . 1 . 2 . 3]" 1 61 LYS 6.850 0.309 19 0 "[ . 1 . 2 . 3]" 1 62 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]" 1 63 ILE 14.550 0.352 25 0 "[ . 1 . 2 . 3]" 1 64 CYS 6.873 0.220 27 0 "[ . 1 . 2 . 3]" 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 29 ARG O 1 42 PHE H . . 1.800 1.795 1.721 1.970 0.170 1 0 "[ . 1 . 2 . 3]" 3 2 1 29 ARG O 1 42 PHE N . . 2.700 2.728 2.643 2.835 0.135 29 0 "[ . 1 . 2 . 3]" 3 3 1 31 PHE O 1 40 GLU H . . 1.800 1.691 1.597 1.777 . 0 0 "[ . 1 . 2 . 3]" 3 4 1 31 PHE O 1 40 GLU N . . 2.700 2.673 2.612 2.789 0.089 23 0 "[ . 1 . 2 . 3]" 3 5 1 33 ASN O 1 38 GLN H . . 1.800 2.109 2.037 2.183 0.383 16 0 "[ . 1 . 2 . 3]" 3 6 1 33 ASN O 1 38 GLN N . . 2.700 3.081 3.005 3.159 0.459 18 0 "[ . 1 . 2 . 3]" 3 7 1 33 ASN H 1 38 GLN O . . 1.800 1.886 1.704 2.042 0.242 21 0 "[ . 1 . 2 . 3]" 3 8 1 33 ASN N 1 38 GLN O . . 2.700 2.655 2.510 3.007 0.307 21 0 "[ . 1 . 2 . 3]" 3 9 1 31 PHE H 1 40 GLU O . . 1.800 2.083 2.010 2.145 0.345 19 0 "[ . 1 . 2 . 3]" 3 10 1 31 PHE N 1 40 GLU O . . 2.700 2.984 2.927 3.047 0.347 23 0 "[ . 1 . 2 . 3]" 3 11 1 29 ARG H 1 42 PHE O . . 1.800 2.037 1.730 2.139 0.339 9 0 "[ . 1 . 2 . 3]" 3 12 1 29 ARG N 1 42 PHE O . . 2.700 2.742 2.506 2.974 0.274 29 0 "[ . 1 . 2 . 3]" 3 13 1 11 PRO O 1 14 CYS H . . 1.800 2.050 2.004 2.116 0.316 23 0 "[ . 1 . 2 . 3]" 3 14 1 11 PRO O 1 14 CYS N . . 2.700 2.965 2.886 3.025 0.325 23 0 "[ . 1 . 2 . 3]" 3 15 1 12 ASP O 1 15 PHE H . . 1.800 2.022 1.938 2.074 0.274 9 0 "[ . 1 . 2 . 3]" 3 16 1 12 ASP O 1 15 PHE N . . 2.700 2.777 2.692 2.838 0.138 29 0 "[ . 1 . 2 . 3]" 3 17 1 13 PHE O 1 16 LEU H . . 1.800 2.077 2.023 2.148 0.348 23 0 "[ . 1 . 2 . 3]" 3 18 1 13 PHE O 1 16 LEU N . . 2.700 2.953 2.751 3.033 0.333 23 0 "[ . 1 . 2 . 3]" 3 19 1 56 THR O 1 60 CYS H . . 1.800 1.992 1.839 2.096 0.296 25 0 "[ . 1 . 2 . 3]" 3 20 1 56 THR O 1 60 CYS N . . 2.700 2.954 2.819 3.042 0.342 25 0 "[ . 1 . 2 . 3]" 3 21 1 57 LEU O 1 61 LYS H . . 1.800 1.942 1.764 2.109 0.309 19 0 "[ . 1 . 2 . 3]" 3 22 1 57 LEU O 1 61 LYS N . . 2.700 2.779 2.655 2.916 0.216 19 0 "[ . 1 . 2 . 3]" 3 23 1 58 GLU O 1 62 ASN H . . 1.800 1.648 1.534 1.724 . 0 0 "[ . 1 . 2 . 3]" 3 24 1 58 GLU O 1 62 ASN N . . 2.700 2.621 2.540 2.681 . 0 0 "[ . 1 . 2 . 3]" 3 25 1 59 GLU O 1 63 ILE H . . 1.800 1.998 1.873 2.072 0.272 25 0 "[ . 1 . 2 . 3]" 3 26 1 59 GLU O 1 63 ILE N . . 2.700 2.987 2.861 3.052 0.352 25 0 "[ . 1 . 2 . 3]" 3 27 1 60 CYS O 1 64 CYS H . . 1.800 1.914 1.806 2.020 0.220 27 0 "[ . 1 . 2 . 3]" 3 28 1 60 CYS O 1 64 CYS N . . 2.700 2.815 2.679 2.919 0.219 21 0 "[ . 1 . 2 . 3]" 3 29 1 30 TYR H 1 54 PHE O . . 1.800 1.759 1.553 2.041 0.241 17 0 "[ . 1 . 2 . 3]" 3 30 1 30 TYR N 1 54 PHE O . . 2.700 2.708 2.537 3.007 0.307 17 0 "[ . 1 . 2 . 3]" 3 stop_ save_
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