NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
507272 | 2ebt | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ebt 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 36 _Distance_constraint_stats_list.Viol_count 69 _Distance_constraint_stats_list.Viol_total 5.172 _Distance_constraint_stats_list.Viol_max 0.026 _Distance_constraint_stats_list.Viol_rms 0.0019 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0004 _Distance_constraint_stats_list.Viol_average_violations_only 0.0037 _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 18 CYS 0.029 0.011 16 0 "[ . 1 . 2]" 1 23 CYS 0.006 0.002 2 0 "[ . 1 . 2]" 1 36 HIS 0.011 0.006 16 0 "[ . 1 . 2]" 1 40 HIS 0.026 0.011 16 0 "[ . 1 . 2]" 1 48 CYS 0.014 0.003 2 0 "[ . 1 . 2]" 1 53 CYS 0.011 0.003 2 0 "[ . 1 . 2]" 1 66 HIS 0.000 0.000 9 0 "[ . 1 . 2]" 1 70 HIS 0.001 0.001 1 0 "[ . 1 . 2]" 1 78 CYS 0.043 0.011 12 0 "[ . 1 . 2]" 1 81 CYS 0.113 0.026 12 0 "[ . 1 . 2]" 1 94 HIS 0.069 0.012 19 0 "[ . 1 . 2]" 1 98 HIS 0.010 0.006 12 0 "[ . 1 . 2]" 2 1 ZN 0.035 0.010 16 0 "[ . 1 . 2]" 3 1 ZN 0.006 0.001 8 0 "[ . 1 . 2]" 4 1 ZN 0.144 0.026 12 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 18 CYS SG 2 1 ZN ZN . 2.250 2.350 2.302 2.248 2.348 0.002 17 0 "[ . 1 . 2]" 1 2 1 23 CYS SG 2 1 ZN ZN . 2.250 2.350 2.311 2.249 2.351 0.001 20 0 "[ . 1 . 2]" 1 3 1 36 HIS NE2 2 1 ZN ZN . . 2.050 2.025 1.962 2.056 0.006 16 0 "[ . 1 . 2]" 1 4 1 40 HIS NE2 2 1 ZN ZN . . 2.050 2.020 1.978 2.060 0.010 16 0 "[ . 1 . 2]" 1 5 1 18 CYS SG 1 23 CYS SG . 3.650 3.850 3.716 3.648 3.850 0.002 2 0 "[ . 1 . 2]" 1 6 1 18 CYS SG 1 36 HIS NE2 . 3.500 3.700 3.598 3.526 3.693 . 0 0 "[ . 1 . 2]" 1 7 1 18 CYS SG 1 40 HIS NE2 . 3.500 3.700 3.557 3.489 3.675 0.011 16 0 "[ . 1 . 2]" 1 8 1 23 CYS SG 1 36 HIS NE2 . 3.500 3.700 3.555 3.500 3.696 . 0 0 "[ . 1 . 2]" 1 9 1 23 CYS SG 1 40 HIS NE2 . 3.500 3.700 3.568 3.502 3.682 . 0 0 "[ . 1 . 2]" 1 10 1 36 HIS NE2 1 40 HIS NE2 . 3.160 3.360 3.217 3.155 3.342 0.005 16 0 "[ . 1 . 2]" 1 11 1 18 CYS CB 2 1 ZN ZN . 3.100 3.400 3.353 3.202 3.409 0.009 16 0 "[ . 1 . 2]" 1 12 1 23 CYS CB 2 1 ZN ZN . 3.100 3.400 3.266 3.100 3.401 0.001 19 0 "[ . 1 . 2]" 1 13 1 48 CYS SG 3 1 ZN ZN . 2.250 2.350 2.326 2.256 2.351 0.001 8 0 "[ . 1 . 2]" 1 14 1 53 CYS SG 3 1 ZN ZN . 2.250 2.350 2.324 2.273 2.351 0.001 18 0 "[ . 1 . 2]" 1 15 1 66 HIS NE2 3 1 ZN ZN . . 2.050 2.015 1.968 2.049 . 0 0 "[ . 1 . 2]" 1 16 1 70 HIS NE2 3 1 ZN ZN . . 2.050 2.029 1.975 2.051 0.001 1 0 "[ . 1 . 2]" 1 17 1 48 CYS CB 3 1 ZN ZN . 3.100 3.400 3.233 3.100 3.393 0.000 18 0 "[ . 1 . 2]" 1 18 1 53 CYS CB 3 1 ZN ZN . 3.100 3.400 3.212 3.101 3.400 . 7 0 "[ . 1 . 2]" 1 19 1 48 CYS SG 1 53 CYS SG . 3.650 3.850 3.803 3.654 3.853 0.003 2 0 "[ . 1 . 2]" 1 20 1 48 CYS SG 1 66 HIS NE2 . 3.500 3.700 3.557 3.500 3.682 0.000 9 0 "[ . 1 . 2]" 1 21 1 48 CYS SG 1 70 HIS NE2 . 3.500 3.700 3.591 3.500 3.682 . 2 0 "[ . 1 . 2]" 1 22 1 53 CYS SG 1 66 HIS NE2 . 3.500 3.700 3.573 3.503 3.673 . 0 0 "[ . 1 . 2]" 1 23 1 53 CYS SG 1 70 HIS NE2 . 3.500 3.700 3.594 3.506 3.700 0.000 19 0 "[ . 1 . 2]" 1 24 1 66 HIS NE2 1 70 HIS NE2 . 3.160 3.360 3.186 3.160 3.256 . 0 0 "[ . 1 . 2]" 1 25 1 78 CYS SG 4 1 ZN ZN . 2.250 2.350 2.334 2.306 2.361 0.011 12 0 "[ . 1 . 2]" 1 26 1 81 CYS SG 4 1 ZN ZN . 2.250 2.350 2.282 2.238 2.348 0.012 12 0 "[ . 1 . 2]" 1 27 1 94 HIS NE2 4 1 ZN ZN . . 2.050 2.033 1.974 2.062 0.012 19 0 "[ . 1 . 2]" 1 28 1 98 HIS NE2 4 1 ZN ZN . . 2.050 2.030 1.961 2.053 0.003 19 0 "[ . 1 . 2]" 1 29 1 78 CYS CB 4 1 ZN ZN . 3.100 3.400 3.258 3.107 3.402 0.002 20 0 "[ . 1 . 2]" 1 30 1 81 CYS CB 4 1 ZN ZN . 3.100 3.400 3.342 3.177 3.426 0.026 12 0 "[ . 1 . 2]" 1 31 1 78 CYS SG 1 81 CYS SG . 3.650 3.850 3.756 3.664 3.856 0.006 20 0 "[ . 1 . 2]" 1 32 1 78 CYS SG 1 94 HIS NE2 . 3.500 3.700 3.556 3.494 3.690 0.006 12 0 "[ . 1 . 2]" 1 33 1 78 CYS SG 1 98 HIS NE2 . 3.500 3.700 3.595 3.501 3.696 . 0 0 "[ . 1 . 2]" 1 34 1 81 CYS SG 1 94 HIS NE2 . 3.500 3.700 3.513 3.491 3.575 0.009 12 0 "[ . 1 . 2]" 1 35 1 81 CYS SG 1 98 HIS NE2 . 3.500 3.700 3.633 3.503 3.700 . 12 0 "[ . 1 . 2]" 1 36 1 94 HIS NE2 1 98 HIS NE2 . 3.160 3.360 3.203 3.154 3.329 0.006 12 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 1152 _Distance_constraint_stats_list.Viol_count 315 _Distance_constraint_stats_list.Viol_total 1332.510 _Distance_constraint_stats_list.Viol_max 0.987 _Distance_constraint_stats_list.Viol_rms 0.0397 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0029 _Distance_constraint_stats_list.Viol_average_violations_only 0.2115 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]" 1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2]" 1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 11 GLU 0.186 0.127 13 0 "[ . 1 . 2]" 1 12 LYS 0.081 0.041 19 0 "[ . 1 . 2]" 1 13 ARG 0.013 0.013 1 0 "[ . 1 . 2]" 1 14 ARG 0.102 0.031 9 0 "[ . 1 . 2]" 1 15 ILE 0.092 0.039 12 0 "[ . 1 . 2]" 1 16 HIS 0.083 0.039 12 0 "[ . 1 . 2]" 1 17 TYR 0.073 0.041 16 0 "[ . 1 . 2]" 1 18 CYS 0.002 0.002 8 0 "[ . 1 . 2]" 1 19 ASP 0.000 0.000 . 0 "[ . 1 . 2]" 1 20 TYR 2.179 0.191 16 0 "[ . 1 . 2]" 1 21 PRO 0.000 0.000 . 0 "[ . 1 . 2]" 1 22 GLY 5.883 0.518 8 2 "[ -. + 1 . 2]" 1 23 CYS 5.919 0.518 8 2 "[ -. + 1 . 2]" 1 24 THR 0.000 0.000 . 0 "[ . 1 . 2]" 1 25 LYS 0.026 0.010 10 0 "[ . 1 . 2]" 1 26 VAL 0.220 0.055 12 0 "[ . 1 . 2]" 1 27 TYR 0.120 0.055 12 0 "[ . 1 . 2]" 1 28 THR 0.003 0.003 11 0 "[ . 1 . 2]" 1 29 LYS 0.001 0.001 17 0 "[ . 1 . 2]" 1 30 SER 0.001 0.001 15 0 "[ . 1 . 2]" 1 31 SER 0.010 0.010 13 0 "[ . 1 . 2]" 1 32 HIS 0.001 0.001 17 0 "[ . 1 . 2]" 1 33 LEU 0.004 0.003 19 0 "[ . 1 . 2]" 1 34 LYS 0.042 0.015 16 0 "[ . 1 . 2]" 1 35 ALA 0.022 0.022 6 0 "[ . 1 . 2]" 1 36 HIS 0.000 0.000 . 0 "[ . 1 . 2]" 1 37 LEU 2.199 0.191 16 0 "[ . 1 . 2]" 1 38 ARG 0.022 0.022 6 0 "[ . 1 . 2]" 1 39 THR 0.062 0.037 20 0 "[ . 1 . 2]" 1 40 HIS 11.999 0.981 20 11 "[* * -* * 1 ** .** *+]" 1 41 THR 0.000 0.000 . 0 "[ . 1 . 2]" 1 43 GLU 0.007 0.005 14 0 "[ . 1 . 2]" 1 44 LYS 0.008 0.006 4 0 "[ . 1 . 2]" 1 45 PRO 0.022 0.010 6 0 "[ . 1 . 2]" 1 46 TYR 0.102 0.038 14 0 "[ . 1 . 2]" 1 47 LYS 0.163 0.060 16 0 "[ . 1 . 2]" 1 48 CYS 0.070 0.060 16 0 "[ . 1 . 2]" 1 49 THR 0.383 0.113 17 0 "[ . 1 . 2]" 1 50 TRP 0.184 0.089 3 0 "[ . 1 . 2]" 1 51 GLU 0.015 0.012 16 0 "[ . 1 . 2]" 1 52 GLY 13.755 0.987 15 16 "[* ** ***1**-*+*****]" 1 53 CYS 24.490 0.987 15 18 "[* *****-*1****+*****]" 1 54 ASP 10.720 0.617 9 14 "[* *****-+1* .*****]" 1 55 TRP 0.010 0.005 12 0 "[ . 1 . 2]" 1 56 ARG 0.000 0.000 . 0 "[ . 1 . 2]" 1 57 PHE 0.015 0.005 20 0 "[ . 1 . 2]" 1 58 ALA 0.008 0.006 4 0 "[ . 1 . 2]" 1 59 ARG 0.026 0.013 15 0 "[ . 1 . 2]" 1 60 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 61 ASP 0.000 0.000 . 0 "[ . 1 . 2]" 1 62 GLU 0.019 0.008 15 0 "[ . 1 . 2]" 1 63 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 64 THR 0.023 0.023 20 0 "[ . 1 . 2]" 1 65 ARG 0.052 0.023 6 0 "[ . 1 . 2]" 1 66 HIS 0.030 0.023 6 0 "[ . 1 . 2]" 1 67 TYR 0.003 0.003 8 0 "[ . 1 . 2]" 1 68 ARG 0.040 0.012 2 0 "[ . 1 . 2]" 1 69 LYS 0.051 0.041 11 0 "[ . 1 . 2]" 1 70 HIS 9.756 0.792 14 10 "[ * *** **1 * +- *]" 1 71 THR 0.000 0.000 5 0 "[ . 1 . 2]" 1 73 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 74 LYS 0.059 0.022 13 0 "[ . 1 . 2]" 1 75 PRO 0.059 0.026 20 0 "[ . 1 . 2]" 1 76 PHE 0.068 0.031 17 0 "[ . 1 . 2]" 1 77 GLN 0.032 0.020 20 0 "[ . 1 . 2]" 1 78 CYS 0.164 0.073 12 0 "[ . 1 . 2]" 1 79 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 80 VAL 8.862 0.557 3 7 "[ + .* -1* *.* *]" 1 81 CYS 8.880 0.557 3 7 "[ + .* -1* *.* *]" 1 82 ASN 0.028 0.028 12 0 "[ . 1 . 2]" 1 83 ARG 0.211 0.074 20 0 "[ . 1 . 2]" 1 84 SER 0.313 0.073 12 0 "[ . 1 . 2]" 1 85 PHE 0.157 0.055 12 0 "[ . 1 . 2]" 1 86 SER 0.048 0.035 11 0 "[ . 1 . 2]" 1 87 ARG 0.050 0.035 11 0 "[ . 1 . 2]" 1 88 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 89 ASP 0.004 0.003 12 0 "[ . 1 . 2]" 1 90 HIS 0.021 0.014 17 0 "[ . 1 . 2]" 1 91 LEU 0.041 0.019 17 0 "[ . 1 . 2]" 1 92 ALA 0.024 0.017 12 0 "[ . 1 . 2]" 1 93 LEU 0.126 0.054 3 0 "[ . 1 . 2]" 1 94 HIS 0.091 0.040 13 0 "[ . 1 . 2]" 1 95 MET 0.093 0.040 13 0 "[ . 1 . 2]" 1 96 LYS 0.392 0.161 18 0 "[ . 1 . 2]" 1 97 ARG 0.543 0.120 18 0 "[ . 1 . 2]" 1 98 HIS 0.010 0.010 20 0 "[ . 1 . 2]" 1 99 GLN 0.033 0.033 5 0 "[ . 1 . 2]" 1 100 ASN 0.033 0.033 5 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 46 TYR H 1 47 LYS H . . 4.490 4.403 4.063 4.528 0.038 14 0 "[ . 1 . 2]" 2 2 1 46 TYR QD 1 47 LYS H . . 4.560 4.333 3.996 4.580 0.020 18 0 "[ . 1 . 2]" 2 3 1 47 LYS H 1 56 ARG HA . . 5.290 4.817 4.474 5.095 . 0 0 "[ . 1 . 2]" 2 4 1 46 TYR HA 1 47 LYS H . . 2.920 2.160 2.136 2.274 . 0 0 "[ . 1 . 2]" 2 5 1 46 TYR HB3 1 47 LYS H . . 4.260 3.513 3.125 4.066 . 0 0 "[ . 1 . 2]" 2 6 1 46 TYR HB2 1 47 LYS H . . 4.700 4.288 4.070 4.556 . 0 0 "[ . 1 . 2]" 2 7 1 47 LYS H 1 47 LYS HB2 . . 3.930 3.373 2.652 3.869 . 0 0 "[ . 1 . 2]" 2 8 1 47 LYS H 1 47 LYS HB3 . . 3.930 2.819 2.369 3.159 . 0 0 "[ . 1 . 2]" 2 9 1 47 LYS H 1 47 LYS HG2 . . 4.890 3.672 2.112 4.660 . 0 0 "[ . 1 . 2]" 2 10 1 47 LYS H 1 63 LEU MD2 . . 4.250 3.374 2.766 4.238 . 0 0 "[ . 1 . 2]" 2 11 1 47 LYS H 1 47 LYS HG3 . . 4.890 4.206 2.295 4.908 0.018 3 0 "[ . 1 . 2]" 2 12 1 99 GLN HA 1 100 ASN H . . 3.250 2.272 2.141 2.606 . 0 0 "[ . 1 . 2]" 2 13 1 99 GLN HB2 1 100 ASN H . . 4.740 3.862 2.259 4.640 . 0 0 "[ . 1 . 2]" 2 14 1 99 GLN HB3 1 100 ASN H . . 4.740 3.620 2.098 4.440 . 0 0 "[ . 1 . 2]" 2 15 1 22 GLY H 1 23 CYS H . . 2.800 3.092 2.751 3.318 0.518 8 2 "[ -. + 1 . 2]" 2 16 1 20 TYR QD 1 23 CYS H . . 4.280 2.931 2.336 4.071 . 0 0 "[ . 1 . 2]" 2 17 1 21 PRO HA 1 23 CYS H . . 4.220 3.938 3.179 4.206 . 0 0 "[ . 1 . 2]" 2 18 1 23 CYS H 1 23 CYS HB3 . . 3.290 2.530 2.293 2.802 . 0 0 "[ . 1 . 2]" 2 19 1 23 CYS H 1 23 CYS HB2 . . 3.300 2.668 2.282 3.312 0.012 13 0 "[ . 1 . 2]" 2 20 1 77 GLN H 1 77 GLN HB2 . . 4.080 3.111 2.803 3.368 . 0 0 "[ . 1 . 2]" 2 21 1 77 GLN H 1 77 GLN HB3 . . 4.080 2.750 2.505 2.972 . 0 0 "[ . 1 . 2]" 2 22 1 77 GLN H 1 91 LEU MD2 . . 4.590 3.530 2.960 4.109 . 0 0 "[ . 1 . 2]" 2 23 1 16 HIS H 1 27 TYR H . . 3.880 3.336 2.861 3.788 . 0 0 "[ . 1 . 2]" 2 24 1 16 HIS H 1 16 HIS HD2 . . 4.030 2.933 2.001 3.886 . 0 0 "[ . 1 . 2]" 2 25 1 16 HIS H 1 28 THR HA . . 4.480 3.349 2.677 4.036 . 0 0 "[ . 1 . 2]" 2 26 1 16 HIS H 1 16 HIS HB2 . . 4.100 2.664 2.281 3.077 . 0 0 "[ . 1 . 2]" 2 27 1 16 HIS H 1 16 HIS HB3 . . 4.100 3.760 3.554 3.990 . 0 0 "[ . 1 . 2]" 2 28 1 16 HIS H 1 26 VAL HB . . 4.920 4.382 3.485 4.928 0.008 11 0 "[ . 1 . 2]" 2 29 1 15 ILE HG12 1 16 HIS H . . 5.490 4.573 4.062 5.041 . 0 0 "[ . 1 . 2]" 2 30 1 16 HIS H 1 33 LEU MD2 . . 5.500 5.028 4.346 5.404 . 0 0 "[ . 1 . 2]" 2 31 1 15 ILE HG13 1 16 HIS H . . 5.490 4.955 4.344 5.426 . 0 0 "[ . 1 . 2]" 2 32 1 15 ILE MD 1 16 HIS H . . 5.400 4.366 3.428 5.285 . 0 0 "[ . 1 . 2]" 2 33 1 16 HIS H 1 26 VAL MG1 . . 5.500 4.659 2.207 5.469 . 0 0 "[ . 1 . 2]" 2 34 1 17 TYR QD 1 18 CYS H . . 4.680 4.337 3.535 4.638 . 0 0 "[ . 1 . 2]" 2 35 1 17 TYR HA 1 18 CYS H . . 3.030 2.158 2.138 2.239 . 0 0 "[ . 1 . 2]" 2 36 1 18 CYS H 1 18 CYS QB . . 3.320 2.250 2.194 2.289 . 0 0 "[ . 1 . 2]" 2 37 1 18 CYS H 1 33 LEU MD1 . . 4.130 3.587 3.247 4.040 . 0 0 "[ . 1 . 2]" 2 38 1 53 CYS H 1 54 ASP H . . 4.000 4.536 4.385 4.617 0.617 9 14 "[* *****-+1* .*****]" 2 39 1 51 GLU H 1 53 CYS H . . 5.070 4.350 4.138 4.674 . 0 0 "[ . 1 . 2]" 2 40 1 53 CYS H 1 70 HIS HE1 . . 5.500 4.866 4.018 5.451 . 0 0 "[ . 1 . 2]" 2 41 1 50 TRP HD1 1 53 CYS H . . 4.330 2.646 2.104 3.361 . 0 0 "[ . 1 . 2]" 2 42 1 51 GLU HA 1 53 CYS H . . 4.170 4.077 3.919 4.182 0.012 16 0 "[ . 1 . 2]" 2 43 1 53 CYS H 1 53 CYS HB2 . . 3.330 2.395 2.182 2.609 . 0 0 "[ . 1 . 2]" 2 44 1 53 CYS H 1 53 CYS HB3 . . 3.330 2.688 2.450 2.944 . 0 0 "[ . 1 . 2]" 2 45 1 18 CYS H 1 26 VAL HB . . 5.500 4.435 3.851 5.502 0.002 8 0 "[ . 1 . 2]" 2 46 1 25 LYS H 1 25 LYS HG3 . . 4.040 3.862 3.449 4.028 . 0 0 "[ . 1 . 2]" 2 47 1 52 GLY H 1 53 CYS H . . 2.500 3.188 2.913 3.487 0.987 15 16 "[* ** ***1**-*+*****]" 2 48 1 18 CYS QB 1 25 LYS H . . 4.250 3.163 2.646 3.659 . 0 0 "[ . 1 . 2]" 2 49 1 25 LYS H 1 25 LYS HB2 . . 3.410 2.387 2.235 2.515 . 0 0 "[ . 1 . 2]" 2 50 1 25 LYS H 1 25 LYS HG2 . . 4.040 2.937 2.502 3.310 . 0 0 "[ . 1 . 2]" 2 51 1 25 LYS H 1 25 LYS HB3 . . 3.800 3.617 3.501 3.704 . 0 0 "[ . 1 . 2]" 2 52 1 24 THR MG 1 25 LYS H . . 4.690 4.284 3.732 4.375 . 0 0 "[ . 1 . 2]" 2 53 1 80 VAL H 1 82 ASN H . . 4.750 3.609 3.174 3.842 . 0 0 "[ . 1 . 2]" 2 54 1 78 CYS HA 1 80 VAL H . . 5.040 4.843 4.495 5.012 . 0 0 "[ . 1 . 2]" 2 55 1 80 VAL H 1 80 VAL HB . . 3.460 2.527 2.433 2.611 . 0 0 "[ . 1 . 2]" 2 56 1 80 VAL H 1 80 VAL MG1 . . 4.530 3.762 3.745 3.770 . 0 0 "[ . 1 . 2]" 2 57 1 57 PHE HB3 1 58 ALA H . . 4.370 2.500 2.066 3.258 . 0 0 "[ . 1 . 2]" 2 58 1 57 PHE HB2 1 58 ALA H . . 4.810 3.568 3.162 4.061 . 0 0 "[ . 1 . 2]" 2 59 1 17 TYR H 1 18 CYS H . . 4.850 4.410 4.199 4.594 . 0 0 "[ . 1 . 2]" 2 60 1 17 TYR H 1 17 TYR QD . . 3.420 2.664 1.976 3.236 . 0 0 "[ . 1 . 2]" 2 61 1 17 TYR H 1 17 TYR HB2 . . 3.970 2.561 2.205 2.794 . 0 0 "[ . 1 . 2]" 2 62 1 17 TYR H 1 33 LEU MD2 . . 4.630 4.427 4.144 4.621 . 0 0 "[ . 1 . 2]" 2 63 1 15 ILE MG 1 17 TYR H . . 4.740 3.867 3.044 4.661 . 0 0 "[ . 1 . 2]" 2 64 1 57 PHE QD 1 58 ALA H . . 4.840 3.913 3.548 4.442 . 0 0 "[ . 1 . 2]" 2 65 1 55 TRP H 1 55 TRP HD1 . . 3.610 3.384 3.056 3.580 . 0 0 "[ . 1 . 2]" 2 66 1 55 TRP H 1 56 ARG H . . 4.660 4.567 4.516 4.605 . 0 0 "[ . 1 . 2]" 2 67 1 53 CYS HA 1 55 TRP H . . 4.580 3.818 3.604 4.072 . 0 0 "[ . 1 . 2]" 2 68 1 48 CYS HB2 1 55 TRP H . . 4.380 4.069 3.631 4.385 0.005 12 0 "[ . 1 . 2]" 2 69 1 55 TRP H 1 55 TRP HB2 . . 3.610 2.258 2.169 2.332 . 0 0 "[ . 1 . 2]" 2 70 1 55 TRP H 1 55 TRP HB3 . . 3.610 3.534 3.474 3.591 . 0 0 "[ . 1 . 2]" 2 71 1 9 ASP HA 1 10 LEU H . . 3.310 2.322 2.140 2.533 . 0 0 "[ . 1 . 2]" 2 72 1 10 LEU H 1 10 LEU HG . . 3.650 3.009 2.090 3.620 . 0 0 "[ . 1 . 2]" 2 73 1 36 HIS HB3 1 37 LEU H . . 3.960 2.582 2.254 2.842 . 0 0 "[ . 1 . 2]" 2 74 1 36 HIS HB2 1 37 LEU H . . 4.280 3.919 3.655 4.083 . 0 0 "[ . 1 . 2]" 2 75 1 37 LEU H 1 37 LEU HG . . 3.390 2.603 2.182 2.809 . 0 0 "[ . 1 . 2]" 2 76 1 37 LEU H 1 37 LEU HB3 . . 3.780 3.565 3.517 3.608 . 0 0 "[ . 1 . 2]" 2 77 1 33 LEU MD1 1 37 LEU H . . 4.390 3.606 2.900 4.216 . 0 0 "[ . 1 . 2]" 2 78 1 31 SER QB 1 32 HIS H . . 4.720 2.572 2.307 3.469 . 0 0 "[ . 1 . 2]" 2 79 1 29 LYS HB3 1 32 HIS H . . 4.040 2.844 2.188 3.571 . 0 0 "[ . 1 . 2]" 2 80 1 29 LYS HB2 1 32 HIS H . . 3.860 3.371 3.024 3.627 . 0 0 "[ . 1 . 2]" 2 81 1 32 HIS H 1 34 LYS H . . 4.790 4.479 4.119 4.756 . 0 0 "[ . 1 . 2]" 2 82 1 32 HIS H 1 32 HIS HD2 . . 4.170 3.228 1.942 4.141 . 0 0 "[ . 1 . 2]" 2 83 1 30 SER HA 1 32 HIS H . . 4.800 4.398 3.963 4.707 . 0 0 "[ . 1 . 2]" 2 84 1 32 HIS H 1 32 HIS HB2 . . 3.740 2.414 2.239 2.742 . 0 0 "[ . 1 . 2]" 2 85 1 32 HIS H 1 32 HIS HB3 . . 4.060 3.572 3.528 3.607 . 0 0 "[ . 1 . 2]" 2 86 1 32 HIS H 1 35 ALA MB . . 5.500 5.141 4.635 5.487 . 0 0 "[ . 1 . 2]" 2 87 1 29 LYS QG 1 32 HIS H . . 5.130 4.639 3.956 5.053 . 0 0 "[ . 1 . 2]" 2 88 1 34 LYS HA 1 37 LEU H . . 3.990 3.607 3.269 3.773 . 0 0 "[ . 1 . 2]" 2 89 1 37 LEU H 1 37 LEU HB2 . . 3.340 2.342 2.222 2.555 . 0 0 "[ . 1 . 2]" 2 90 1 37 LEU H 1 37 LEU MD2 . . 4.140 3.739 3.273 3.977 . 0 0 "[ . 1 . 2]" 2 91 1 37 LEU H 1 37 LEU MD1 . . 4.140 3.562 3.313 3.711 . 0 0 "[ . 1 . 2]" 2 92 1 81 CYS H 1 83 ARG H . . 4.780 4.390 4.203 4.559 . 0 0 "[ . 1 . 2]" 2 93 1 78 CYS HB3 1 83 ARG H . . 3.620 1.994 1.871 2.256 . 0 0 "[ . 1 . 2]" 2 94 1 78 CYS HB2 1 83 ARG H . . 4.210 2.580 1.902 3.069 . 0 0 "[ . 1 . 2]" 2 95 1 83 ARG H 1 83 ARG HB2 . . 3.830 2.362 2.184 3.229 . 0 0 "[ . 1 . 2]" 2 96 1 83 ARG H 1 83 ARG HB3 . . 3.830 3.419 2.349 3.646 . 0 0 "[ . 1 . 2]" 2 97 1 89 ASP HA 1 92 ALA H . . 3.830 3.587 3.323 3.833 0.003 12 0 "[ . 1 . 2]" 2 98 1 88 SER HA 1 92 ALA H . . 4.880 4.417 3.897 4.859 . 0 0 "[ . 1 . 2]" 2 99 1 91 LEU HB3 1 92 ALA H . . 3.540 2.406 2.191 2.732 . 0 0 "[ . 1 . 2]" 2 100 1 91 LEU HG 1 92 ALA H . . 4.340 3.211 2.683 3.591 . 0 0 "[ . 1 . 2]" 2 101 1 92 ALA H 1 92 ALA MB . . 2.850 2.073 2.027 2.236 . 0 0 "[ . 1 . 2]" 2 102 1 91 LEU HB2 1 92 ALA H . . 4.160 3.825 3.679 4.041 . 0 0 "[ . 1 . 2]" 2 103 1 91 LEU MD1 1 92 ALA H . . 5.360 4.266 3.944 4.474 . 0 0 "[ . 1 . 2]" 2 104 1 91 LEU MD2 1 92 ALA H . . 5.500 3.820 3.504 4.149 . 0 0 "[ . 1 . 2]" 2 105 1 90 HIS H 1 92 ALA H . . 4.680 4.469 4.045 4.678 . 0 0 "[ . 1 . 2]" 2 106 1 90 HIS H 1 90 HIS HD2 . . 3.810 3.352 2.142 3.801 . 0 0 "[ . 1 . 2]" 2 107 1 90 HIS H 1 90 HIS HB2 . . 3.190 2.381 2.217 2.619 . 0 0 "[ . 1 . 2]" 2 108 1 90 HIS H 1 90 HIS HB3 . . 3.800 3.570 3.516 3.602 . 0 0 "[ . 1 . 2]" 2 109 1 88 SER HA 1 90 HIS H . . 4.470 4.296 4.129 4.463 . 0 0 "[ . 1 . 2]" 2 110 1 89 ASP HB2 1 90 HIS H . . 4.480 3.383 2.529 4.063 . 0 0 "[ . 1 . 2]" 2 111 1 89 ASP HB3 1 90 HIS H . . 4.480 3.265 2.469 4.114 . 0 0 "[ . 1 . 2]" 2 112 1 87 ARG HB2 1 90 HIS H . . 3.650 3.089 2.701 3.450 . 0 0 "[ . 1 . 2]" 2 113 1 87 ARG HB3 1 90 HIS H . . 3.650 3.093 2.394 3.579 . 0 0 "[ . 1 . 2]" 2 114 1 33 LEU H 1 34 LYS H . . 3.330 2.949 2.722 3.175 . 0 0 "[ . 1 . 2]" 2 115 1 32 HIS H 1 33 LEU H . . 3.400 2.762 2.435 2.973 . 0 0 "[ . 1 . 2]" 2 116 1 27 TYR HB3 1 33 LEU H . . 4.700 3.918 3.238 4.695 . 0 0 "[ . 1 . 2]" 2 117 1 30 SER HA 1 33 LEU H . . 3.950 3.468 3.025 3.951 0.001 15 0 "[ . 1 . 2]" 2 118 1 32 HIS HB2 1 33 LEU H . . 3.930 2.558 2.244 2.782 . 0 0 "[ . 1 . 2]" 2 119 1 32 HIS HB3 1 33 LEU H . . 4.040 3.420 3.060 3.926 . 0 0 "[ . 1 . 2]" 2 120 1 27 TYR HB2 1 33 LEU H . . 4.630 3.393 2.973 3.967 . 0 0 "[ . 1 . 2]" 2 121 1 33 LEU H 1 33 LEU HB3 . . 3.320 2.467 2.278 2.680 . 0 0 "[ . 1 . 2]" 2 122 1 33 LEU H 1 34 LYS QB . . 4.770 4.624 4.396 4.773 0.003 19 0 "[ . 1 . 2]" 2 123 1 33 LEU H 1 33 LEU HG . . 4.670 4.450 4.302 4.555 . 0 0 "[ . 1 . 2]" 2 124 1 33 LEU H 1 33 LEU HB2 . . 3.540 2.561 2.384 2.755 . 0 0 "[ . 1 . 2]" 2 125 1 33 LEU H 1 33 LEU MD2 . . 4.370 4.196 4.119 4.239 . 0 0 "[ . 1 . 2]" 2 126 1 27 TYR H 1 27 TYR QD . . 3.660 3.012 2.614 3.651 . 0 0 "[ . 1 . 2]" 2 127 1 26 VAL HA 1 27 TYR H . . 3.040 2.316 2.168 2.645 . 0 0 "[ . 1 . 2]" 2 128 1 27 TYR H 1 27 TYR HB2 . . 3.770 2.834 2.599 3.059 . 0 0 "[ . 1 . 2]" 2 129 1 26 VAL HB 1 27 TYR H . . 4.190 3.008 2.019 4.114 . 0 0 "[ . 1 . 2]" 2 130 1 26 VAL MG1 1 27 TYR H . . 3.960 3.540 1.879 3.972 0.012 15 0 "[ . 1 . 2]" 2 131 1 26 VAL MG2 1 27 TYR H . . 3.960 3.213 2.110 4.015 0.055 12 0 "[ . 1 . 2]" 2 132 1 63 LEU H 1 63 LEU HG . . 4.460 4.367 4.256 4.440 . 0 0 "[ . 1 . 2]" 2 133 1 63 LEU H 1 63 LEU MD2 . . 4.480 4.180 4.107 4.243 . 0 0 "[ . 1 . 2]" 2 134 1 91 LEU H 1 92 ALA H . . 3.170 2.800 2.630 2.942 . 0 0 "[ . 1 . 2]" 2 135 1 91 LEU H 1 93 LEU H . . 4.700 4.389 3.962 4.651 . 0 0 "[ . 1 . 2]" 2 136 1 91 LEU H 1 94 HIS H . . 5.170 4.671 4.466 4.976 . 0 0 "[ . 1 . 2]" 2 137 1 89 ASP HA 1 91 LEU H . . 4.720 4.401 4.112 4.657 . 0 0 "[ . 1 . 2]" 2 138 1 90 HIS HB2 1 91 LEU H . . 3.290 2.626 2.466 2.816 . 0 0 "[ . 1 . 2]" 2 139 1 90 HIS HB3 1 91 LEU H . . 3.790 3.417 3.103 3.707 . 0 0 "[ . 1 . 2]" 2 140 1 88 SER HA 1 91 LEU H . . 3.800 3.475 3.266 3.774 . 0 0 "[ . 1 . 2]" 2 141 1 85 PHE HB2 1 91 LEU H . . 4.360 4.036 3.622 4.322 . 0 0 "[ . 1 . 2]" 2 142 1 91 LEU H 1 91 LEU HB3 . . 3.080 2.352 2.225 2.471 . 0 0 "[ . 1 . 2]" 2 143 1 91 LEU H 1 91 LEU HG . . 4.440 4.370 4.252 4.459 0.019 17 0 "[ . 1 . 2]" 2 144 1 91 LEU H 1 92 ALA MB . . 4.360 4.302 4.217 4.363 0.003 17 0 "[ . 1 . 2]" 2 145 1 91 LEU H 1 91 LEU HB2 . . 3.250 2.670 2.534 2.831 . 0 0 "[ . 1 . 2]" 2 146 1 91 LEU H 1 91 LEU MD2 . . 5.010 4.174 4.081 4.229 . 0 0 "[ . 1 . 2]" 2 147 1 57 PHE HB3 1 63 LEU H . . 4.550 3.717 3.182 4.166 . 0 0 "[ . 1 . 2]" 2 148 1 62 GLU HB2 1 63 LEU H . . 3.950 2.490 2.253 2.706 . 0 0 "[ . 1 . 2]" 2 149 1 63 LEU H 1 63 LEU HB3 . . 3.490 2.347 2.241 2.431 . 0 0 "[ . 1 . 2]" 2 150 1 63 LEU H 1 63 LEU MD1 . . 4.510 4.183 4.111 4.238 . 0 0 "[ . 1 . 2]" 2 151 1 57 PHE QD 1 63 LEU H . . 4.580 4.032 3.487 4.323 . 0 0 "[ . 1 . 2]" 2 152 1 60 SER HA 1 63 LEU H . . 4.100 3.633 3.448 3.965 . 0 0 "[ . 1 . 2]" 2 153 1 57 PHE HB2 1 63 LEU H . . 4.720 3.370 2.767 3.877 . 0 0 "[ . 1 . 2]" 2 154 1 62 GLU HB3 1 63 LEU H . . 4.180 3.340 2.923 3.735 . 0 0 "[ . 1 . 2]" 2 155 1 63 LEU H 1 63 LEU HB2 . . 3.770 2.682 2.580 2.803 . 0 0 "[ . 1 . 2]" 2 156 1 91 LEU H 1 92 ALA HA . . 5.500 5.364 5.252 5.446 . 0 0 "[ . 1 . 2]" 2 157 1 85 PHE HB3 1 91 LEU H . . 4.490 4.013 3.606 4.484 . 0 0 "[ . 1 . 2]" 2 158 1 67 TYR H 1 70 HIS HD2 . . 4.840 4.726 4.482 4.838 . 0 0 "[ . 1 . 2]" 2 159 1 66 HIS HB2 1 67 TYR H . . 4.160 3.988 3.768 4.147 . 0 0 "[ . 1 . 2]" 2 160 1 67 TYR H 1 68 ARG HB2 . . 5.130 4.835 4.562 5.045 . 0 0 "[ . 1 . 2]" 2 161 1 63 LEU MD1 1 67 TYR H . . 4.230 3.461 2.572 3.994 . 0 0 "[ . 1 . 2]" 2 162 1 66 HIS HD2 1 67 TYR H . . 3.760 3.175 2.700 3.743 . 0 0 "[ . 1 . 2]" 2 163 1 63 LEU HA 1 67 TYR H . . 4.410 3.934 3.536 4.215 . 0 0 "[ . 1 . 2]" 2 164 1 67 TYR H 1 67 TYR HB2 . . 3.290 2.253 2.187 2.381 . 0 0 "[ . 1 . 2]" 2 165 1 66 HIS HB3 1 67 TYR H . . 3.730 2.657 2.319 2.913 . 0 0 "[ . 1 . 2]" 2 166 1 10 LEU HA 1 11 GLU H . . 3.470 2.367 2.141 2.596 . 0 0 "[ . 1 . 2]" 2 167 1 11 GLU H 1 11 GLU HG2 . . 4.490 3.407 2.219 4.517 0.027 13 0 "[ . 1 . 2]" 2 168 1 11 GLU H 1 11 GLU HG3 . . 4.490 3.520 2.053 4.523 0.033 13 0 "[ . 1 . 2]" 2 169 1 11 GLU H 1 11 GLU HB2 . . 4.100 3.421 2.678 4.033 . 0 0 "[ . 1 . 2]" 2 170 1 11 GLU H 1 11 GLU HB3 . . 4.100 3.494 2.492 3.938 . 0 0 "[ . 1 . 2]" 2 171 1 10 LEU HB2 1 11 GLU H . . 4.580 2.969 2.014 4.390 . 0 0 "[ . 1 . 2]" 2 172 1 10 LEU HB3 1 11 GLU H . . 4.580 3.468 2.258 3.996 . 0 0 "[ . 1 . 2]" 2 173 1 91 LEU HA 1 94 HIS H . . 3.810 3.579 3.351 3.803 . 0 0 "[ . 1 . 2]" 2 174 1 94 HIS H 1 94 HIS HB2 . . 3.180 2.833 2.634 3.049 . 0 0 "[ . 1 . 2]" 2 175 1 93 LEU HB2 1 94 HIS H . . 3.990 3.441 2.686 3.992 0.002 18 0 "[ . 1 . 2]" 2 176 1 93 LEU HB3 1 94 HIS H . . 3.990 2.919 2.142 3.774 . 0 0 "[ . 1 . 2]" 2 177 1 92 ALA MB 1 94 HIS H . . 4.830 4.355 3.987 4.738 . 0 0 "[ . 1 . 2]" 2 178 1 93 LEU MD1 1 94 HIS H . . 5.170 4.638 4.161 4.954 . 0 0 "[ . 1 . 2]" 2 179 1 39 THR H 1 40 HIS H . . 3.180 2.821 2.361 3.140 . 0 0 "[ . 1 . 2]" 2 180 1 40 HIS H 1 41 THR H . . 4.260 2.668 2.419 2.822 . 0 0 "[ . 1 . 2]" 2 181 1 40 HIS H 1 40 HIS HD2 . . 3.000 3.597 3.206 3.981 0.981 20 11 "[* * -* * 1 ** .** *+]" 2 182 1 39 THR HB 1 40 HIS H . . 4.500 3.660 3.315 4.073 . 0 0 "[ . 1 . 2]" 2 183 1 37 LEU HA 1 40 HIS H . . 4.050 3.356 2.839 3.740 . 0 0 "[ . 1 . 2]" 2 184 1 40 HIS H 1 40 HIS HB2 . . 3.350 2.413 2.208 2.713 . 0 0 "[ . 1 . 2]" 2 185 1 40 HIS H 1 40 HIS HB3 . . 3.750 3.572 3.511 3.638 . 0 0 "[ . 1 . 2]" 2 186 1 39 THR MG 1 40 HIS H . . 3.940 3.831 3.724 3.977 0.037 20 0 "[ . 1 . 2]" 2 187 1 62 GLU H 1 63 LEU H . . 3.250 2.943 2.744 3.083 . 0 0 "[ . 1 . 2]" 2 188 1 62 GLU H 1 62 GLU HB2 . . 3.490 2.471 2.239 2.667 . 0 0 "[ . 1 . 2]" 2 189 1 62 GLU H 1 62 GLU HG2 . . 3.940 2.500 1.922 3.708 . 0 0 "[ . 1 . 2]" 2 190 1 59 ARG HB3 1 62 GLU H . . 3.990 3.039 2.407 3.671 . 0 0 "[ . 1 . 2]" 2 191 1 62 GLU H 1 62 GLU HB3 . . 3.960 3.583 3.525 3.611 . 0 0 "[ . 1 . 2]" 2 192 1 59 ARG HB2 1 62 GLU H . . 3.710 3.042 2.559 3.482 . 0 0 "[ . 1 . 2]" 2 193 1 34 LYS H 1 35 ALA H . . 3.370 2.976 2.855 3.147 . 0 0 "[ . 1 . 2]" 2 194 1 33 LEU H 1 35 ALA H . . 4.600 4.426 4.154 4.579 . 0 0 "[ . 1 . 2]" 2 195 1 32 HIS HA 1 35 ALA H . . 3.970 3.641 3.469 3.818 . 0 0 "[ . 1 . 2]" 2 196 1 34 LYS QB 1 35 ALA H . . 3.200 2.464 2.239 2.620 . 0 0 "[ . 1 . 2]" 2 197 1 35 ALA H 1 35 ALA MB . . 2.750 2.073 2.025 2.230 . 0 0 "[ . 1 . 2]" 2 198 1 63 LEU MD1 1 66 HIS H . . 4.660 4.416 4.149 4.649 . 0 0 "[ . 1 . 2]" 2 199 1 66 HIS H 1 67 TYR H . . 3.380 2.729 2.531 2.886 . 0 0 "[ . 1 . 2]" 2 200 1 63 LEU HA 1 66 HIS H . . 4.040 3.407 3.170 3.664 . 0 0 "[ . 1 . 2]" 2 201 1 66 HIS H 1 67 TYR HB2 . . 4.990 4.777 4.533 4.993 0.003 8 0 "[ . 1 . 2]" 2 202 1 66 HIS H 1 66 HIS HB3 . . 3.230 2.274 2.182 2.370 . 0 0 "[ . 1 . 2]" 2 203 1 66 HIS H 1 66 HIS HB2 . . 3.350 2.830 2.701 2.993 . 0 0 "[ . 1 . 2]" 2 204 1 64 THR H 1 65 ARG H . . 3.410 2.974 2.741 3.122 . 0 0 "[ . 1 . 2]" 2 205 1 61 ASP HA 1 65 ARG H . . 4.470 4.082 3.426 4.470 . 0 0 "[ . 1 . 2]" 2 206 1 64 THR HB 1 65 ARG H . . 3.280 2.408 2.125 2.707 . 0 0 "[ . 1 . 2]" 2 207 1 65 ARG H 1 66 HIS HB3 . . 4.770 4.684 4.527 4.793 0.023 6 0 "[ . 1 . 2]" 2 208 1 64 THR MG 1 65 ARG H . . 3.850 3.377 3.164 3.603 . 0 0 "[ . 1 . 2]" 2 209 1 63 LEU H 1 65 ARG H . . 4.810 4.360 4.016 4.596 . 0 0 "[ . 1 . 2]" 2 210 1 31 SER HA 1 34 LYS H . . 4.200 3.814 3.387 4.029 . 0 0 "[ . 1 . 2]" 2 211 1 30 SER HA 1 34 LYS H . . 4.690 4.389 4.102 4.681 . 0 0 "[ . 1 . 2]" 2 212 1 33 LEU HB3 1 34 LYS H . . 3.600 2.376 2.083 2.746 . 0 0 "[ . 1 . 2]" 2 213 1 34 LYS H 1 34 LYS QB . . 3.000 2.260 2.119 2.459 . 0 0 "[ . 1 . 2]" 2 214 1 33 LEU HG 1 34 LYS H . . 4.420 3.306 2.892 3.758 . 0 0 "[ . 1 . 2]" 2 215 1 33 LEU HB2 1 34 LYS H . . 4.400 3.792 3.579 4.022 . 0 0 "[ . 1 . 2]" 2 216 1 33 LEU MD2 1 34 LYS H . . 4.560 3.896 3.585 4.338 . 0 0 "[ . 1 . 2]" 2 217 1 34 LYS H 1 37 LEU MD1 . . 4.950 4.190 3.905 4.924 . 0 0 "[ . 1 . 2]" 2 218 1 46 TYR H 1 46 TYR QD . . 3.490 2.385 2.111 2.662 . 0 0 "[ . 1 . 2]" 2 219 1 46 TYR H 1 46 TYR QE . . 4.710 4.322 4.020 4.554 . 0 0 "[ . 1 . 2]" 2 220 1 46 TYR H 1 58 ALA HA . . 4.660 3.999 3.421 4.585 . 0 0 "[ . 1 . 2]" 2 221 1 45 PRO HD3 1 46 TYR H . . 4.420 3.868 3.835 3.967 . 0 0 "[ . 1 . 2]" 2 222 1 46 TYR H 1 46 TYR HB3 . . 3.700 3.619 3.560 3.687 . 0 0 "[ . 1 . 2]" 2 223 1 46 TYR H 1 46 TYR HB2 . . 3.490 2.486 2.297 2.618 . 0 0 "[ . 1 . 2]" 2 224 1 46 TYR H 1 57 PHE HB2 . . 5.400 5.042 4.524 5.388 . 0 0 "[ . 1 . 2]" 2 225 1 45 PRO HG2 1 46 TYR H . . 4.550 2.559 2.013 3.120 . 0 0 "[ . 1 . 2]" 2 226 1 45 PRO HG3 1 46 TYR H . . 4.550 4.022 3.615 4.444 . 0 0 "[ . 1 . 2]" 2 227 1 45 PRO HD2 1 46 TYR H . . 3.880 2.702 2.647 2.883 . 0 0 "[ . 1 . 2]" 2 228 1 36 HIS H 1 37 LEU H . . 3.340 2.747 2.452 2.862 . 0 0 "[ . 1 . 2]" 2 229 1 33 LEU HA 1 36 HIS H . . 3.870 3.372 3.226 3.570 . 0 0 "[ . 1 . 2]" 2 230 1 36 HIS H 1 36 HIS HB3 . . 3.190 2.309 2.193 2.593 . 0 0 "[ . 1 . 2]" 2 231 1 36 HIS H 1 36 HIS HB2 . . 3.370 2.804 2.491 2.963 . 0 0 "[ . 1 . 2]" 2 232 1 35 ALA MB 1 36 HIS H . . 3.270 2.639 2.454 3.087 . 0 0 "[ . 1 . 2]" 2 233 1 33 LEU MD1 1 36 HIS H . . 4.490 4.245 3.855 4.489 . 0 0 "[ . 1 . 2]" 2 234 1 15 ILE H 1 16 HIS H . . 4.480 4.401 4.184 4.519 0.039 12 0 "[ . 1 . 2]" 2 235 1 14 ARG HA 1 15 ILE H . . 2.950 2.315 2.158 2.573 . 0 0 "[ . 1 . 2]" 2 236 1 14 ARG HB2 1 15 ILE H . . 5.270 3.561 2.374 4.641 . 0 0 "[ . 1 . 2]" 2 237 1 14 ARG HB3 1 15 ILE H . . 5.270 3.788 2.179 4.458 . 0 0 "[ . 1 . 2]" 2 238 1 15 ILE H 1 15 ILE HB . . 3.560 2.748 2.576 3.014 . 0 0 "[ . 1 . 2]" 2 239 1 14 ARG HG2 1 15 ILE H . . 4.850 3.854 1.967 4.838 . 0 0 "[ . 1 . 2]" 2 240 1 14 ARG HG3 1 15 ILE H . . 4.850 3.936 2.485 4.841 . 0 0 "[ . 1 . 2]" 2 241 1 15 ILE H 1 15 ILE MD . . 4.480 3.851 2.392 4.278 . 0 0 "[ . 1 . 2]" 2 242 1 15 ILE H 1 15 ILE MG . . 4.090 3.882 3.799 4.000 . 0 0 "[ . 1 . 2]" 2 243 1 95 MET QB 1 96 LYS H . . 3.820 2.479 2.299 2.633 . 0 0 "[ . 1 . 2]" 2 244 1 96 LYS H 1 96 LYS HG3 . . 3.700 2.982 1.901 3.730 0.030 3 0 "[ . 1 . 2]" 2 245 1 96 LYS H 1 96 LYS HG2 . . 3.700 2.584 1.893 3.689 . 0 0 "[ . 1 . 2]" 2 246 1 80 VAL H 1 81 CYS H . . 2.500 2.943 2.820 3.057 0.557 3 7 "[ + .* -1* *.* *]" 2 247 1 81 CYS H 1 98 HIS HE1 . . 3.980 3.224 2.756 3.961 . 0 0 "[ . 1 . 2]" 2 248 1 81 CYS H 1 82 ASN H . . 3.100 2.402 2.236 2.614 . 0 0 "[ . 1 . 2]" 2 249 1 81 CYS H 1 82 ASN HA . . 4.820 4.653 4.493 4.848 0.028 12 0 "[ . 1 . 2]" 2 250 1 81 CYS H 1 81 CYS HB2 . . 4.160 3.620 3.584 3.657 . 0 0 "[ . 1 . 2]" 2 251 1 78 CYS HB3 1 81 CYS H . . 4.010 3.417 3.167 3.759 . 0 0 "[ . 1 . 2]" 2 252 1 81 CYS H 1 81 CYS HB3 . . 3.760 2.542 2.414 2.661 . 0 0 "[ . 1 . 2]" 2 253 1 80 VAL HB 1 81 CYS H . . 3.170 2.120 1.943 2.356 . 0 0 "[ . 1 . 2]" 2 254 1 80 VAL MG2 1 81 CYS H . . 4.020 3.671 3.583 3.831 . 0 0 "[ . 1 . 2]" 2 255 1 80 VAL MG1 1 81 CYS H . . 3.850 2.898 2.509 3.126 . 0 0 "[ . 1 . 2]" 2 256 1 16 HIS HD2 1 29 LYS H . . 4.710 4.130 3.054 4.629 . 0 0 "[ . 1 . 2]" 2 257 1 28 THR HB 1 29 LYS H . . 4.440 3.144 2.260 4.407 . 0 0 "[ . 1 . 2]" 2 258 1 27 TYR HB3 1 29 LYS H . . 3.670 3.108 2.682 3.361 . 0 0 "[ . 1 . 2]" 2 259 1 27 TYR HB2 1 29 LYS H . . 4.290 3.804 2.732 4.288 . 0 0 "[ . 1 . 2]" 2 260 1 29 LYS H 1 29 LYS QG . . 4.090 3.223 2.587 3.946 . 0 0 "[ . 1 . 2]" 2 261 1 29 LYS H 1 29 LYS HB2 . . 3.820 2.408 2.218 2.694 . 0 0 "[ . 1 . 2]" 2 262 1 76 PHE H 1 85 PHE H . . 4.070 3.829 3.426 4.101 0.031 17 0 "[ . 1 . 2]" 2 263 1 85 PHE H 1 85 PHE QD . . 3.540 2.958 2.421 3.538 . 0 0 "[ . 1 . 2]" 2 264 1 84 SER HA 1 85 PHE H . . 3.100 2.258 2.138 2.334 . 0 0 "[ . 1 . 2]" 2 265 1 77 GLN HA 1 85 PHE H . . 4.450 4.027 3.557 4.390 . 0 0 "[ . 1 . 2]" 2 266 1 84 SER HB2 1 85 PHE H . . 3.960 3.233 2.645 4.015 0.055 12 0 "[ . 1 . 2]" 2 267 1 84 SER HB3 1 85 PHE H . . 3.960 3.586 2.611 3.997 0.037 19 0 "[ . 1 . 2]" 2 268 1 85 PHE H 1 85 PHE HB3 . . 4.190 3.874 3.789 3.988 . 0 0 "[ . 1 . 2]" 2 269 1 85 PHE H 1 85 PHE HB2 . . 3.760 2.821 2.665 3.040 . 0 0 "[ . 1 . 2]" 2 270 1 74 LYS QB 1 85 PHE H . . 4.480 3.313 2.258 4.451 . 0 0 "[ . 1 . 2]" 2 271 1 76 PHE H 1 76 PHE QD . . 3.630 3.214 2.665 3.495 . 0 0 "[ . 1 . 2]" 2 272 1 74 LYS HA 1 76 PHE H . . 4.590 3.699 2.981 4.173 . 0 0 "[ . 1 . 2]" 2 273 1 75 PRO HA 1 76 PHE H . . 3.510 3.420 3.292 3.536 0.026 20 0 "[ . 1 . 2]" 2 274 1 75 PRO QD 1 76 PHE H . . 3.750 2.739 2.601 2.959 . 0 0 "[ . 1 . 2]" 2 275 1 75 PRO HG2 1 76 PHE H . . 4.870 2.863 2.285 3.366 . 0 0 "[ . 1 . 2]" 2 276 1 74 LYS QB 1 76 PHE H . . 4.460 2.783 2.191 3.584 . 0 0 "[ . 1 . 2]" 2 277 1 90 HIS HA 1 93 LEU H . . 4.200 3.901 3.628 4.114 . 0 0 "[ . 1 . 2]" 2 278 1 89 ASP HA 1 93 LEU H . . 4.370 3.934 3.513 4.371 0.001 15 0 "[ . 1 . 2]" 2 279 1 93 LEU H 1 93 LEU HB2 . . 3.520 2.252 2.155 2.525 . 0 0 "[ . 1 . 2]" 2 280 1 93 LEU H 1 93 LEU HB3 . . 3.520 3.015 2.481 3.511 . 0 0 "[ . 1 . 2]" 2 281 1 92 ALA MB 1 93 LEU H . . 3.220 2.446 2.239 2.834 . 0 0 "[ . 1 . 2]" 2 282 1 93 LEU H 1 93 LEU MD1 . . 4.640 3.477 1.916 4.167 . 0 0 "[ . 1 . 2]" 2 283 1 67 TYR H 1 69 LYS H . . 4.870 4.431 4.226 4.689 . 0 0 "[ . 1 . 2]" 2 284 1 68 ARG HB3 1 69 LYS H . . 4.010 3.435 3.115 3.681 . 0 0 "[ . 1 . 2]" 2 285 1 68 ARG HB2 1 69 LYS H . . 4.010 2.572 2.375 2.828 . 0 0 "[ . 1 . 2]" 2 286 1 69 LYS H 1 69 LYS QB . . 3.000 2.430 2.243 2.600 . 0 0 "[ . 1 . 2]" 2 287 1 69 LYS H 1 69 LYS HG2 . . 4.040 3.217 1.900 4.050 0.010 11 0 "[ . 1 . 2]" 2 288 1 69 LYS H 1 69 LYS HG3 . . 4.040 2.712 1.982 3.590 . 0 0 "[ . 1 . 2]" 2 289 1 75 PRO HG3 1 76 PHE H . . 4.870 4.251 3.819 4.633 . 0 0 "[ . 1 . 2]" 2 290 1 66 HIS HA 1 69 LYS H . . 4.270 3.667 3.406 4.034 . 0 0 "[ . 1 . 2]" 2 291 1 55 TRP HA 1 56 ARG H . . 2.890 2.378 2.170 2.560 . 0 0 "[ . 1 . 2]" 2 292 1 55 TRP HB3 1 56 ARG H . . 4.410 2.574 2.113 3.235 . 0 0 "[ . 1 . 2]" 2 293 1 56 ARG H 1 56 ARG HG3 . . 4.460 3.271 2.853 3.705 . 0 0 "[ . 1 . 2]" 2 294 1 55 TRP HE3 1 56 ARG H . . 4.050 2.492 2.157 3.046 . 0 0 "[ . 1 . 2]" 2 295 1 55 TRP HB2 1 56 ARG H . . 4.410 3.899 3.559 4.306 . 0 0 "[ . 1 . 2]" 2 296 1 25 LYS H 1 26 VAL H . . 4.630 4.531 4.418 4.623 . 0 0 "[ . 1 . 2]" 2 297 1 25 LYS HA 1 26 VAL H . . 2.670 2.234 2.154 2.442 . 0 0 "[ . 1 . 2]" 2 298 1 25 LYS QE 1 26 VAL H . . 5.500 5.380 5.078 5.510 0.010 10 0 "[ . 1 . 2]" 2 299 1 26 VAL H 1 26 VAL HB . . 3.950 3.655 2.867 3.957 0.007 18 0 "[ . 1 . 2]" 2 300 1 25 LYS HD2 1 26 VAL H . . 4.080 3.779 3.533 4.054 . 0 0 "[ . 1 . 2]" 2 301 1 25 LYS HB2 1 26 VAL H . . 4.350 4.082 3.626 4.261 . 0 0 "[ . 1 . 2]" 2 302 1 25 LYS HD3 1 26 VAL H . . 4.080 3.747 3.063 4.073 . 0 0 "[ . 1 . 2]" 2 303 1 25 LYS HB3 1 26 VAL H . . 3.610 2.943 2.340 3.292 . 0 0 "[ . 1 . 2]" 2 304 1 26 VAL H 1 26 VAL MG1 . . 3.980 2.966 2.285 3.963 . 0 0 "[ . 1 . 2]" 2 305 1 49 THR H 1 50 TRP H . . 3.300 3.278 3.220 3.389 0.089 3 0 "[ . 1 . 2]" 2 306 1 49 THR H 1 67 TYR QD . . 4.830 3.653 2.721 4.255 . 0 0 "[ . 1 . 2]" 2 307 1 49 THR H 1 67 TYR QE . . 4.400 3.062 2.483 3.533 . 0 0 "[ . 1 . 2]" 2 308 1 48 CYS HA 1 49 THR H . . 3.220 2.144 2.138 2.162 . 0 0 "[ . 1 . 2]" 2 309 1 48 CYS HB2 1 49 THR H . . 4.880 4.387 4.190 4.471 . 0 0 "[ . 1 . 2]" 2 310 1 49 THR H 1 63 LEU MD1 . . 4.320 3.642 3.269 3.981 . 0 0 "[ . 1 . 2]" 2 311 1 86 SER HB2 1 87 ARG H . . 4.810 3.784 2.381 4.631 . 0 0 "[ . 1 . 2]" 2 312 1 85 PHE HB3 1 87 ARG H . . 3.430 3.123 2.467 3.414 . 0 0 "[ . 1 . 2]" 2 313 1 87 ARG H 1 90 HIS HB3 . . 4.910 4.589 4.078 4.910 . 0 0 "[ . 1 . 2]" 2 314 1 85 PHE HB2 1 87 ARG H . . 4.370 3.961 3.021 4.371 0.001 15 0 "[ . 1 . 2]" 2 315 1 87 ARG H 1 87 ARG HG2 . . 4.290 3.667 2.348 4.282 . 0 0 "[ . 1 . 2]" 2 316 1 87 ARG H 1 87 ARG HG3 . . 4.290 3.385 2.680 4.073 . 0 0 "[ . 1 . 2]" 2 317 1 87 ARG H 1 90 HIS HB2 . . 3.880 3.346 2.956 3.675 . 0 0 "[ . 1 . 2]" 2 318 1 79 GLY H 1 82 ASN H . . 5.000 3.570 3.334 3.833 . 0 0 "[ . 1 . 2]" 2 319 1 80 VAL HA 1 82 ASN H . . 5.500 4.408 3.956 4.679 . 0 0 "[ . 1 . 2]" 2 320 1 78 CYS HB3 1 82 ASN H . . 4.100 2.217 1.867 2.633 . 0 0 "[ . 1 . 2]" 2 321 1 82 ASN H 1 82 ASN HB2 . . 4.170 3.589 3.286 4.049 . 0 0 "[ . 1 . 2]" 2 322 1 82 ASN H 1 82 ASN HB3 . . 4.170 3.921 3.021 4.107 . 0 0 "[ . 1 . 2]" 2 323 1 78 CYS HB2 1 82 ASN H . . 4.770 3.949 3.507 4.373 . 0 0 "[ . 1 . 2]" 2 324 1 62 GLU H 1 64 THR H . . 4.630 4.461 4.081 4.630 . 0 0 "[ . 1 . 2]" 2 325 1 63 LEU H 1 64 THR H . . 3.300 2.784 2.561 2.956 . 0 0 "[ . 1 . 2]" 2 326 1 61 ASP HA 1 64 THR H . . 3.800 3.542 3.308 3.793 . 0 0 "[ . 1 . 2]" 2 327 1 64 THR H 1 64 THR HB . . 3.190 2.693 2.548 2.817 . 0 0 "[ . 1 . 2]" 2 328 1 60 SER HA 1 64 THR H . . 4.700 4.260 3.670 4.662 . 0 0 "[ . 1 . 2]" 2 329 1 63 LEU HB3 1 64 THR H . . 3.640 2.430 2.227 2.734 . 0 0 "[ . 1 . 2]" 2 330 1 64 THR H 1 65 ARG HB2 . . 5.500 5.246 4.931 5.495 . 0 0 "[ . 1 . 2]" 2 331 1 64 THR H 1 65 ARG HB3 . . 5.500 5.287 4.964 5.523 0.023 20 0 "[ . 1 . 2]" 2 332 1 63 LEU HG 1 64 THR H . . 4.330 3.219 2.895 3.805 . 0 0 "[ . 1 . 2]" 2 333 1 63 LEU HB2 1 64 THR H . . 4.210 3.842 3.710 3.990 . 0 0 "[ . 1 . 2]" 2 334 1 64 THR H 1 64 THR MG . . 3.910 3.766 3.742 3.787 . 0 0 "[ . 1 . 2]" 2 335 1 63 LEU MD2 1 64 THR H . . 4.560 3.864 3.520 4.437 . 0 0 "[ . 1 . 2]" 2 336 1 95 MET H 1 97 ARG H . . 4.820 4.376 3.968 4.694 . 0 0 "[ . 1 . 2]" 2 337 1 95 MET HA 1 97 ARG H . . 4.440 4.114 3.865 4.390 . 0 0 "[ . 1 . 2]" 2 338 1 96 LYS QD 1 97 ARG H . . 5.500 4.521 2.688 5.179 . 0 0 "[ . 1 . 2]" 2 339 1 97 ARG H 1 97 ARG HB2 . . 3.440 2.300 2.170 2.600 . 0 0 "[ . 1 . 2]" 2 340 1 97 ARG H 1 97 ARG HB3 . . 3.440 2.989 2.450 3.510 0.070 15 0 "[ . 1 . 2]" 2 341 1 83 ARG HB2 1 84 SER H . . 4.380 3.630 3.356 4.162 . 0 0 "[ . 1 . 2]" 2 342 1 83 ARG HG3 1 84 SER H . . 4.760 4.262 1.982 4.747 . 0 0 "[ . 1 . 2]" 2 343 1 83 ARG HA 1 84 SER H . . 2.950 2.530 2.219 2.681 . 0 0 "[ . 1 . 2]" 2 344 1 84 SER H 1 84 SER HB2 . . 4.100 3.372 2.690 3.801 . 0 0 "[ . 1 . 2]" 2 345 1 84 SER H 1 84 SER HB3 . . 4.100 3.297 2.479 3.898 . 0 0 "[ . 1 . 2]" 2 346 1 83 ARG HG2 1 84 SER H . . 4.760 3.339 1.862 4.096 . 0 0 "[ . 1 . 2]" 2 347 1 83 ARG HB3 1 84 SER H . . 4.380 2.359 1.987 4.082 . 0 0 "[ . 1 . 2]" 2 348 1 70 HIS H 1 70 HIS HD2 . . 3.000 3.487 3.121 3.792 0.792 14 10 "[ * *** **1 * +- *]" 2 349 1 68 ARG HA 1 70 HIS H . . 4.700 4.424 4.188 4.665 . 0 0 "[ . 1 . 2]" 2 350 1 70 HIS H 1 70 HIS HB2 . . 3.340 2.375 2.244 2.520 . 0 0 "[ . 1 . 2]" 2 351 1 69 LYS QB 1 70 HIS H . . 3.610 2.460 2.270 2.562 . 0 0 "[ . 1 . 2]" 2 352 1 70 HIS H 1 71 THR MG . . 4.550 4.438 4.263 4.534 . 0 0 "[ . 1 . 2]" 2 353 1 70 HIS H 1 70 HIS HB3 . . 3.830 3.573 3.530 3.605 . 0 0 "[ . 1 . 2]" 2 354 1 36 HIS HA 1 38 ARG H . . 5.000 4.147 3.827 4.419 . 0 0 "[ . 1 . 2]" 2 355 1 38 ARG H 1 39 THR MG . . 4.580 4.347 4.017 4.534 . 0 0 "[ . 1 . 2]" 2 356 1 98 HIS H 1 98 HIS HD2 . . 4.340 3.808 3.103 4.218 . 0 0 "[ . 1 . 2]" 2 357 1 95 MET HA 1 98 HIS H . . 3.930 3.417 3.093 3.828 . 0 0 "[ . 1 . 2]" 2 358 1 98 HIS H 1 98 HIS HB3 . . 3.670 3.555 3.522 3.616 . 0 0 "[ . 1 . 2]" 2 359 1 98 HIS H 1 98 HIS HB2 . . 3.300 2.323 2.226 2.638 . 0 0 "[ . 1 . 2]" 2 360 1 97 ARG HB2 1 98 HIS H . . 4.280 3.358 2.628 4.013 . 0 0 "[ . 1 . 2]" 2 361 1 97 ARG HB3 1 98 HIS H . . 4.280 2.726 2.276 3.166 . 0 0 "[ . 1 . 2]" 2 362 1 37 LEU H 1 38 ARG H . . 3.490 2.878 2.437 3.057 . 0 0 "[ . 1 . 2]" 2 363 1 36 HIS H 1 38 ARG H . . 4.720 4.192 3.762 4.396 . 0 0 "[ . 1 . 2]" 2 364 1 38 ARG H 1 38 ARG QD . . 4.520 3.828 3.324 4.169 . 0 0 "[ . 1 . 2]" 2 365 1 37 LEU HB2 1 38 ARG H . . 3.750 2.759 2.546 3.120 . 0 0 "[ . 1 . 2]" 2 366 1 38 ARG H 1 38 ARG HG3 . . 3.890 2.379 2.085 3.506 . 0 0 "[ . 1 . 2]" 2 367 1 46 TYR H 1 57 PHE H . . 4.140 3.794 2.989 4.145 0.005 16 0 "[ . 1 . 2]" 2 368 1 57 PHE H 1 57 PHE QD . . 3.520 3.010 2.397 3.519 . 0 0 "[ . 1 . 2]" 2 369 1 56 ARG HA 1 57 PHE H . . 3.120 2.436 2.281 2.598 . 0 0 "[ . 1 . 2]" 2 370 1 47 LYS HA 1 57 PHE H . . 4.560 3.631 3.171 4.074 . 0 0 "[ . 1 . 2]" 2 371 1 46 TYR HB3 1 57 PHE H . . 4.340 3.979 3.301 4.345 0.005 20 0 "[ . 1 . 2]" 2 372 1 46 TYR HB2 1 57 PHE H . . 4.310 2.898 2.446 3.283 . 0 0 "[ . 1 . 2]" 2 373 1 57 PHE H 1 57 PHE HB2 . . 3.840 2.885 2.751 3.045 . 0 0 "[ . 1 . 2]" 2 374 1 56 ARG HB2 1 57 PHE H . . 3.930 3.575 3.256 3.883 . 0 0 "[ . 1 . 2]" 2 375 1 56 ARG HB3 1 57 PHE H . . 3.930 2.378 2.045 2.748 . 0 0 "[ . 1 . 2]" 2 376 1 94 HIS H 1 95 MET H . . 3.330 2.694 2.307 2.993 . 0 0 "[ . 1 . 2]" 2 377 1 95 MET H 1 96 LYS H . . 3.300 2.965 2.660 3.161 . 0 0 "[ . 1 . 2]" 2 378 1 94 HIS HD2 1 95 MET H . . 4.210 3.162 2.715 4.083 . 0 0 "[ . 1 . 2]" 2 379 1 92 ALA HA 1 95 MET H . . 3.910 3.624 3.218 3.888 . 0 0 "[ . 1 . 2]" 2 380 1 94 HIS HB3 1 95 MET H . . 3.540 2.686 2.454 2.906 . 0 0 "[ . 1 . 2]" 2 381 1 95 MET H 1 95 MET HG2 . . 3.940 2.514 2.091 3.157 . 0 0 "[ . 1 . 2]" 2 382 1 95 MET H 1 95 MET HG3 . . 3.940 3.587 2.575 3.880 . 0 0 "[ . 1 . 2]" 2 383 1 94 HIS HB2 1 95 MET H . . 4.060 4.006 3.865 4.100 0.040 13 0 "[ . 1 . 2]" 2 384 1 95 MET H 1 95 MET QB . . 3.110 2.370 2.223 2.599 . 0 0 "[ . 1 . 2]" 2 385 1 91 LEU MD1 1 95 MET H . . 4.360 3.981 3.611 4.364 0.004 3 0 "[ . 1 . 2]" 2 386 1 67 TYR H 1 68 ARG H . . 3.430 2.803 2.634 3.030 . 0 0 "[ . 1 . 2]" 2 387 1 66 HIS HA 1 68 ARG H . . 4.720 4.389 4.003 4.657 . 0 0 "[ . 1 . 2]" 2 388 1 65 ARG HA 1 68 ARG H . . 4.220 3.678 3.434 4.002 . 0 0 "[ . 1 . 2]" 2 389 1 67 TYR HB3 1 68 ARG H . . 3.730 2.556 2.331 2.813 . 0 0 "[ . 1 . 2]" 2 390 1 68 ARG H 1 68 ARG HB2 . . 3.240 2.469 2.316 2.694 . 0 0 "[ . 1 . 2]" 2 391 1 68 ARG H 1 68 ARG HG3 . . 3.950 2.644 2.217 3.344 . 0 0 "[ . 1 . 2]" 2 392 1 68 ARG H 1 70 HIS H . . 4.530 4.473 4.316 4.533 0.003 19 0 "[ . 1 . 2]" 2 393 1 67 TYR HB2 1 68 ARG H . . 4.130 3.627 3.485 3.837 . 0 0 "[ . 1 . 2]" 2 394 1 51 GLU HA 1 52 GLY H . . 3.180 2.150 2.142 2.172 . 0 0 "[ . 1 . 2]" 2 395 1 51 GLU QG 1 52 GLY H . . 4.380 3.464 2.777 4.291 . 0 0 "[ . 1 . 2]" 2 396 1 51 GLU HB2 1 52 GLY H . . 4.560 4.306 3.308 4.512 . 0 0 "[ . 1 . 2]" 2 397 1 51 GLU HB3 1 52 GLY H . . 4.560 4.058 3.362 4.360 . 0 0 "[ . 1 . 2]" 2 398 1 58 ALA H 1 59 ARG H . . 3.680 2.340 1.827 2.783 . 0 0 "[ . 1 . 2]" 2 399 1 57 PHE QD 1 59 ARG H . . 5.280 4.802 4.507 5.193 . 0 0 "[ . 1 . 2]" 2 400 1 46 TYR QD 1 59 ARG H . . 4.670 4.389 3.872 4.669 . 0 0 "[ . 1 . 2]" 2 401 1 59 ARG H 1 62 GLU H . . 4.690 4.499 4.142 4.695 0.005 6 0 "[ . 1 . 2]" 2 402 1 46 TYR QE 1 59 ARG H . . 5.500 5.154 4.650 5.465 . 0 0 "[ . 1 . 2]" 2 403 1 59 ARG H 1 63 LEU H . . 5.500 4.890 4.390 5.258 . 0 0 "[ . 1 . 2]" 2 404 1 57 PHE HB3 1 59 ARG H . . 3.550 3.071 2.725 3.336 . 0 0 "[ . 1 . 2]" 2 405 1 57 PHE HB2 1 59 ARG H . . 4.190 3.988 3.632 4.179 . 0 0 "[ . 1 . 2]" 2 406 1 59 ARG H 1 62 GLU HB2 . . 3.920 3.165 3.011 3.380 . 0 0 "[ . 1 . 2]" 2 407 1 59 ARG H 1 59 ARG HB3 . . 4.150 3.601 3.503 3.716 . 0 0 "[ . 1 . 2]" 2 408 1 59 ARG H 1 62 GLU HB3 . . 4.620 4.403 4.184 4.615 . 0 0 "[ . 1 . 2]" 2 409 1 58 ALA MB 1 59 ARG H . . 3.340 2.599 2.365 2.987 . 0 0 "[ . 1 . 2]" 2 410 1 59 ARG H 1 59 ARG HB2 . . 3.370 2.378 2.225 2.542 . 0 0 "[ . 1 . 2]" 2 411 1 50 TRP H 1 67 TYR QE . . 4.130 3.810 3.332 4.105 . 0 0 "[ . 1 . 2]" 2 412 1 48 CYS HA 1 50 TRP H . . 4.470 3.976 3.899 4.058 . 0 0 "[ . 1 . 2]" 2 413 1 50 TRP H 1 50 TRP HE3 . . 5.010 4.826 4.474 5.033 0.023 14 0 "[ . 1 . 2]" 2 414 1 50 TRP H 1 50 TRP HD1 . . 5.320 5.057 4.885 5.281 . 0 0 "[ . 1 . 2]" 2 415 1 50 TRP H 1 50 TRP HB2 . . 3.790 2.785 2.606 2.939 . 0 0 "[ . 1 . 2]" 2 416 1 19 ASP H 1 20 TYR H . . 3.260 3.131 2.976 3.227 . 0 0 "[ . 1 . 2]" 2 417 1 20 TYR H 1 20 TYR QD . . 4.500 4.328 4.260 4.363 . 0 0 "[ . 1 . 2]" 2 418 1 18 CYS HA 1 20 TYR H . . 4.120 3.943 3.847 4.040 . 0 0 "[ . 1 . 2]" 2 419 1 20 TYR H 1 23 CYS HB3 . . 4.360 3.796 3.339 4.228 . 0 0 "[ . 1 . 2]" 2 420 1 20 TYR H 1 20 TYR QB . . 2.960 2.494 2.434 2.521 . 0 0 "[ . 1 . 2]" 2 421 1 20 TYR H 1 37 LEU MD2 . . 4.500 4.609 4.501 4.691 0.191 16 0 "[ . 1 . 2]" 2 422 1 51 GLU H 1 51 GLU QG . . 4.210 3.448 1.968 4.035 . 0 0 "[ . 1 . 2]" 2 423 1 50 TRP HD1 1 51 GLU H . . 4.700 3.324 2.558 4.121 . 0 0 "[ . 1 . 2]" 2 424 1 51 GLU H 1 51 GLU HB2 . . 3.610 2.531 2.246 3.592 . 0 0 "[ . 1 . 2]" 2 425 1 78 CYS H 1 83 ARG H . . 4.480 2.889 2.574 3.108 . 0 0 "[ . 1 . 2]" 2 426 1 78 CYS H 1 85 PHE QE . . 4.570 3.339 2.621 4.178 . 0 0 "[ . 1 . 2]" 2 427 1 78 CYS H 1 84 SER HA . . 3.970 3.823 3.327 4.043 0.073 12 0 "[ . 1 . 2]" 2 428 1 77 GLN HA 1 78 CYS H . . 3.040 2.170 2.140 2.283 . 0 0 "[ . 1 . 2]" 2 429 1 78 CYS H 1 78 CYS HB3 . . 3.350 2.850 2.769 2.967 . 0 0 "[ . 1 . 2]" 2 430 1 78 CYS H 1 78 CYS HB2 . . 3.390 2.291 2.177 2.468 . 0 0 "[ . 1 . 2]" 2 431 1 77 GLN HG2 1 78 CYS H . . 4.230 3.136 2.327 4.215 . 0 0 "[ . 1 . 2]" 2 432 1 77 GLN HB2 1 78 CYS H . . 4.580 4.236 3.979 4.458 . 0 0 "[ . 1 . 2]" 2 433 1 78 CYS H 1 91 LEU MD1 . . 4.000 3.525 2.935 3.930 . 0 0 "[ . 1 . 2]" 2 434 1 38 ARG H 1 39 THR H . . 3.380 2.957 2.556 3.177 . 0 0 "[ . 1 . 2]" 2 435 1 36 HIS HA 1 39 THR H . . 4.420 3.707 3.374 4.020 . 0 0 "[ . 1 . 2]" 2 436 1 39 THR H 1 39 THR HB . . 4.080 3.628 3.616 3.651 . 0 0 "[ . 1 . 2]" 2 437 1 37 LEU HA 1 39 THR H . . 4.540 4.180 3.718 4.475 . 0 0 "[ . 1 . 2]" 2 438 1 38 ARG HB2 1 39 THR H . . 4.450 2.540 2.283 2.851 . 0 0 "[ . 1 . 2]" 2 439 1 38 ARG HB3 1 39 THR H . . 4.450 3.504 3.235 3.765 . 0 0 "[ . 1 . 2]" 2 440 1 39 THR H 1 39 THR MG . . 3.160 2.114 1.885 2.344 . 0 0 "[ . 1 . 2]" 2 441 1 78 CYS H 1 85 PHE QD . . 4.790 3.920 3.418 4.401 . 0 0 "[ . 1 . 2]" 2 442 1 77 GLN HG3 1 78 CYS H . . 4.230 3.216 2.236 4.048 . 0 0 "[ . 1 . 2]" 2 443 1 77 GLN HB3 1 78 CYS H . . 4.580 4.125 3.806 4.394 . 0 0 "[ . 1 . 2]" 2 444 1 47 LYS H 1 48 CYS H . . 4.880 4.425 4.197 4.490 . 0 0 "[ . 1 . 2]" 2 445 1 48 CYS H 1 56 ARG HA . . 4.060 3.172 2.946 3.491 . 0 0 "[ . 1 . 2]" 2 446 1 47 LYS HB2 1 48 CYS H . . 4.420 3.506 2.469 4.340 . 0 0 "[ . 1 . 2]" 2 447 1 47 LYS HB3 1 48 CYS H . . 4.420 4.040 3.863 4.319 . 0 0 "[ . 1 . 2]" 2 448 1 47 LYS HG2 1 48 CYS H . . 4.570 3.593 2.292 4.630 0.060 16 0 "[ . 1 . 2]" 2 449 1 47 LYS HG3 1 48 CYS H . . 4.570 3.647 2.452 4.521 . 0 0 "[ . 1 . 2]" 2 450 1 48 CYS H 1 56 ARG HG3 . . 5.120 4.291 3.187 4.751 . 0 0 "[ . 1 . 2]" 2 451 1 70 HIS HB2 1 71 THR H . . 4.730 2.583 2.302 3.003 . 0 0 "[ . 1 . 2]" 2 452 1 18 CYS QB 1 19 ASP H . . 4.810 3.743 3.597 3.839 . 0 0 "[ . 1 . 2]" 2 453 1 19 ASP H 1 33 LEU MD1 . . 4.430 3.760 3.201 4.269 . 0 0 "[ . 1 . 2]" 2 454 1 16 HIS HA 1 17 TYR H . . 2.890 2.169 2.139 2.236 . 0 0 "[ . 1 . 2]" 2 455 1 18 CYS H 1 26 VAL HA . . 4.040 3.028 2.460 3.568 . 0 0 "[ . 1 . 2]" 2 456 1 18 CYS H 1 27 TYR H . . 5.500 4.716 4.266 5.299 . 0 0 "[ . 1 . 2]" 2 457 1 23 CYS H 1 24 THR MG . . 4.960 4.689 4.464 4.959 . 0 0 "[ . 1 . 2]" 2 458 1 24 THR H 1 25 LYS H . . 3.550 2.701 1.898 3.161 . 0 0 "[ . 1 . 2]" 2 459 1 35 ALA H 1 36 HIS H . . 3.210 2.762 2.628 2.967 . 0 0 "[ . 1 . 2]" 2 460 1 65 ARG H 1 65 ARG HG3 . . 4.790 4.396 4.207 4.551 . 0 0 "[ . 1 . 2]" 2 461 1 67 TYR H 1 67 TYR HB3 . . 3.430 2.861 2.687 2.942 . 0 0 "[ . 1 . 2]" 2 462 1 68 ARG H 1 69 LYS H . . 3.260 2.912 2.662 3.138 . 0 0 "[ . 1 . 2]" 2 463 1 69 LYS H 1 70 HIS H . . 3.140 2.890 2.665 3.062 . 0 0 "[ . 1 . 2]" 2 464 1 70 HIS H 1 71 THR H . . 3.590 2.862 2.536 3.244 . 0 0 "[ . 1 . 2]" 2 465 1 90 HIS H 1 91 LEU H . . 3.140 2.801 2.529 2.970 . 0 0 "[ . 1 . 2]" 2 466 1 92 ALA H 1 93 LEU H . . 3.300 2.928 2.743 3.160 . 0 0 "[ . 1 . 2]" 2 467 1 94 HIS H 1 94 HIS HB3 . . 3.020 2.311 2.194 2.459 . 0 0 "[ . 1 . 2]" 2 468 1 96 LYS H 1 97 ARG H . . 3.110 2.922 2.612 3.087 . 0 0 "[ . 1 . 2]" 2 469 1 97 ARG H 1 98 HIS H . . 3.140 2.813 2.669 3.044 . 0 0 "[ . 1 . 2]" 2 470 1 98 HIS H 1 99 GLN H . . 3.930 2.830 2.385 3.110 . 0 0 "[ . 1 . 2]" 2 471 1 48 CYS HB3 1 55 TRP H . . 4.380 3.252 2.576 3.706 . 0 0 "[ . 1 . 2]" 2 472 1 95 MET ME 1 98 HIS HD2 . . 4.060 3.050 1.863 3.988 . 0 0 "[ . 1 . 2]" 2 473 1 80 VAL MG2 1 95 MET ME . . 3.690 3.532 2.959 3.690 0.000 3 0 "[ . 1 . 2]" 2 474 1 7 GLY QA 1 8 PRO HD3 . . 3.230 2.467 2.236 2.991 . 0 0 "[ . 1 . 2]" 2 475 1 85 PHE HB3 1 90 HIS HB2 . . 4.020 2.908 2.350 3.333 . 0 0 "[ . 1 . 2]" 2 476 1 85 PHE HB3 1 91 LEU HB2 . . 4.840 4.069 3.433 4.724 . 0 0 "[ . 1 . 2]" 2 477 1 85 PHE HB2 1 90 HIS HB2 . . 4.680 4.000 3.428 4.499 . 0 0 "[ . 1 . 2]" 2 478 1 76 PHE HB3 1 85 PHE HB2 . . 4.300 3.395 2.464 4.178 . 0 0 "[ . 1 . 2]" 2 479 1 85 PHE HB3 1 90 HIS HB3 . . 4.310 3.275 2.755 4.030 . 0 0 "[ . 1 . 2]" 2 480 1 15 ILE HA 1 15 ILE MD . . 3.910 3.124 1.976 3.930 0.020 11 0 "[ . 1 . 2]" 2 481 1 15 ILE HB 1 15 ILE MD . . 3.410 2.690 2.099 3.231 . 0 0 "[ . 1 . 2]" 2 482 1 65 ARG HA 1 68 ARG QD . . 4.260 3.329 2.055 4.251 . 0 0 "[ . 1 . 2]" 2 483 1 68 ARG H 1 68 ARG QD . . 4.610 3.968 3.310 4.472 . 0 0 "[ . 1 . 2]" 2 484 1 68 ARG HA 1 68 ARG QD . . 4.080 3.650 2.219 4.092 0.012 2 0 "[ . 1 . 2]" 2 485 1 68 ARG HB3 1 68 ARG QD . . 3.290 2.393 2.080 2.962 . 0 0 "[ . 1 . 2]" 2 486 1 59 ARG HB3 1 59 ARG HD2 . . 4.160 3.098 2.164 3.893 . 0 0 "[ . 1 . 2]" 2 487 1 59 ARG HB3 1 59 ARG HD3 . . 4.160 3.090 2.603 3.727 . 0 0 "[ . 1 . 2]" 2 488 1 35 ALA HA 1 38 ARG QD . . 3.900 2.849 1.989 3.384 . 0 0 "[ . 1 . 2]" 2 489 1 14 ARG HA 1 14 ARG QD . . 4.350 3.833 2.434 4.347 . 0 0 "[ . 1 . 2]" 2 490 1 97 ARG HA 1 97 ARG HD2 . . 4.440 3.263 1.999 4.466 0.026 18 0 "[ . 1 . 2]" 2 491 1 97 ARG HA 1 97 ARG HD3 . . 4.440 3.386 2.008 4.493 0.053 18 0 "[ . 1 . 2]" 2 492 1 44 LYS HE2 1 58 ALA MB . . 5.500 4.211 2.535 5.494 . 0 0 "[ . 1 . 2]" 2 493 1 44 LYS HE3 1 58 ALA MB . . 5.500 4.272 2.430 5.422 . 0 0 "[ . 1 . 2]" 2 494 1 25 LYS QE 1 36 HIS HE1 . . 4.550 4.111 2.568 4.550 . 0 0 "[ . 1 . 2]" 2 495 1 25 LYS QE 1 25 LYS HG2 . . 3.540 2.710 2.459 3.063 . 0 0 "[ . 1 . 2]" 2 496 1 47 LYS QE 1 47 LYS HG2 . . 3.690 2.666 2.065 3.484 . 0 0 "[ . 1 . 2]" 2 497 1 47 LYS QE 1 47 LYS HG3 . . 3.690 2.701 2.186 3.452 . 0 0 "[ . 1 . 2]" 2 498 1 25 LYS HA 1 25 LYS QE . . 4.400 4.238 3.844 4.384 . 0 0 "[ . 1 . 2]" 2 499 1 25 LYS QE 1 25 LYS HG3 . . 3.540 2.281 2.099 2.614 . 0 0 "[ . 1 . 2]" 2 500 1 34 LYS QB 1 34 LYS QE . . 4.250 2.993 2.047 3.798 . 0 0 "[ . 1 . 2]" 2 501 1 29 LYS QE 1 29 LYS QG . . 3.280 2.233 2.014 2.528 . 0 0 "[ . 1 . 2]" 2 502 1 29 LYS QE 1 32 HIS HE1 . . 4.620 3.478 2.036 4.583 . 0 0 "[ . 1 . 2]" 2 503 1 66 HIS HA 1 69 LYS QE . . 4.820 3.757 2.346 4.794 . 0 0 "[ . 1 . 2]" 2 504 1 90 HIS HA 1 93 LEU HB3 . . 4.440 3.656 2.821 4.447 0.007 11 0 "[ . 1 . 2]" 2 505 1 37 LEU HB3 1 38 ARG H . . 4.630 3.406 3.191 3.718 . 0 0 "[ . 1 . 2]" 2 506 1 34 LYS HA 1 37 LEU HB3 . . 4.500 4.395 4.161 4.515 0.015 16 0 "[ . 1 . 2]" 2 507 1 85 PHE HB2 1 91 LEU HB2 . . 4.580 3.029 2.750 3.453 . 0 0 "[ . 1 . 2]" 2 508 1 17 TYR H 1 17 TYR HB3 . . 3.970 3.643 3.497 3.771 . 0 0 "[ . 1 . 2]" 2 509 1 57 PHE QD 1 63 LEU HB3 . . 4.780 4.129 3.773 4.540 . 0 0 "[ . 1 . 2]" 2 510 1 57 PHE QD 1 63 LEU HB2 . . 4.410 2.450 2.044 2.923 . 0 0 "[ . 1 . 2]" 2 511 1 15 ILE HB 1 16 HIS H . . 4.270 3.919 3.398 4.181 . 0 0 "[ . 1 . 2]" 2 512 1 76 PHE HB2 1 85 PHE HB2 . . 4.300 2.674 2.069 3.401 . 0 0 "[ . 1 . 2]" 2 513 1 76 PHE HB2 1 91 LEU HB2 . . 4.820 3.781 3.333 4.243 . 0 0 "[ . 1 . 2]" 2 514 1 76 PHE HB3 1 91 LEU HB2 . . 4.820 2.916 2.483 3.400 . 0 0 "[ . 1 . 2]" 2 515 1 76 PHE HB3 1 91 LEU MD2 . . 4.050 2.161 1.985 2.641 . 0 0 "[ . 1 . 2]" 2 516 1 66 HIS HD2 1 67 TYR HB2 . . 5.120 3.691 3.370 4.333 . 0 0 "[ . 1 . 2]" 2 517 1 46 TYR HB2 1 63 LEU MD2 . . 4.300 3.561 3.232 4.065 . 0 0 "[ . 1 . 2]" 2 518 1 62 GLU HA 1 62 GLU HG2 . . 3.870 2.737 2.296 3.079 . 0 0 "[ . 1 . 2]" 2 519 1 59 ARG HB2 1 62 GLU HG3 . . 4.360 2.481 1.997 3.129 . 0 0 "[ . 1 . 2]" 2 520 1 62 GLU H 1 62 GLU HG3 . . 3.940 3.308 2.243 3.937 . 0 0 "[ . 1 . 2]" 2 521 1 43 GLU HA 1 43 GLU HG2 . . 4.200 3.331 2.336 4.205 0.005 14 0 "[ . 1 . 2]" 2 522 1 43 GLU HA 1 43 GLU HG3 . . 4.200 3.381 2.451 3.942 . 0 0 "[ . 1 . 2]" 2 523 1 64 THR HA 1 67 TYR H . . 4.580 3.668 3.373 3.988 . 0 0 "[ . 1 . 2]" 2 524 1 64 THR HA 1 67 TYR QD . . 5.000 4.728 4.446 4.980 . 0 0 "[ . 1 . 2]" 2 525 1 64 THR HA 1 67 TYR HB3 . . 3.920 3.246 2.869 3.584 . 0 0 "[ . 1 . 2]" 2 526 1 64 THR HA 1 67 TYR HB2 . . 4.270 3.239 2.890 3.740 . 0 0 "[ . 1 . 2]" 2 527 1 74 LYS QB 1 84 SER HB2 . . 3.980 2.907 2.023 3.821 . 0 0 "[ . 1 . 2]" 2 528 1 74 LYS QB 1 84 SER HB3 . . 3.980 2.957 1.928 3.976 . 0 0 "[ . 1 . 2]" 2 529 1 17 TYR HA 1 26 VAL HB . . 4.840 3.252 2.470 4.759 . 0 0 "[ . 1 . 2]" 2 530 1 59 ARG HB2 1 62 GLU HG2 . . 4.360 2.722 2.064 4.108 . 0 0 "[ . 1 . 2]" 2 531 1 17 TYR QD 1 26 VAL HB . . 4.530 3.478 2.651 4.529 . 0 0 "[ . 1 . 2]" 2 532 1 47 LYS HA 1 56 ARG HB2 . . 4.640 4.519 4.319 4.637 . 0 0 "[ . 1 . 2]" 2 533 1 44 LYS HB3 1 56 ARG HB2 . . 4.450 3.152 2.527 3.676 . 0 0 "[ . 1 . 2]" 2 534 1 44 LYS HB3 1 56 ARG HB3 . . 4.450 2.247 1.998 2.604 . 0 0 "[ . 1 . 2]" 2 535 1 77 GLN HA 1 77 GLN HG2 . . 4.250 3.097 2.581 3.799 . 0 0 "[ . 1 . 2]" 2 536 1 77 GLN HG3 1 82 ASN HA . . 4.540 3.780 2.746 4.540 . 0 0 "[ . 1 . 2]" 2 537 1 44 LYS HB2 1 56 ARG HB2 . . 4.450 3.209 2.461 4.129 . 0 0 "[ . 1 . 2]" 2 538 1 44 LYS HB2 1 56 ARG HB3 . . 4.450 2.993 2.350 3.829 . 0 0 "[ . 1 . 2]" 2 539 1 80 VAL HA 1 80 VAL MG1 . . 3.150 2.405 2.276 2.502 . 0 0 "[ . 1 . 2]" 2 540 1 21 PRO HA 1 22 GLY H . . 3.360 2.182 2.155 2.356 . 0 0 "[ . 1 . 2]" 2 541 1 86 SER HB3 1 87 ARG H . . 4.810 3.429 2.355 4.668 . 0 0 "[ . 1 . 2]" 2 542 1 80 VAL HB 1 98 HIS HD2 . . 4.820 3.453 2.933 3.860 . 0 0 "[ . 1 . 2]" 2 543 1 74 LYS QB 1 75 PRO QD . . 4.000 2.788 1.969 3.796 . 0 0 "[ . 1 . 2]" 2 544 1 25 LYS HB2 1 27 TYR QE . . 4.520 3.666 3.040 4.280 . 0 0 "[ . 1 . 2]" 2 545 1 81 CYS HB2 1 98 HIS HE1 . . 4.010 3.774 3.455 4.004 . 0 0 "[ . 1 . 2]" 2 546 1 81 CYS HB3 1 82 ASN H . . 4.640 4.031 3.865 4.216 . 0 0 "[ . 1 . 2]" 2 547 1 81 CYS HB2 1 82 ASN H . . 4.350 4.115 3.966 4.295 . 0 0 "[ . 1 . 2]" 2 548 1 50 TRP HD1 1 53 CYS HB2 . . 4.540 2.726 2.011 3.543 . 0 0 "[ . 1 . 2]" 2 549 1 50 TRP HB2 1 53 CYS HB2 . . 4.420 4.114 3.504 4.420 . 0 0 "[ . 1 . 2]" 2 550 1 91 LEU HG 1 95 MET HG2 . . 4.700 3.319 2.453 4.119 . 0 0 "[ . 1 . 2]" 2 551 1 27 TYR HB3 1 32 HIS HB3 . . 4.370 3.396 2.920 3.884 . 0 0 "[ . 1 . 2]" 2 552 1 91 LEU HG 1 95 MET HG3 . . 4.700 3.714 2.795 4.584 . 0 0 "[ . 1 . 2]" 2 553 1 48 CYS HA 1 66 HIS HD2 . . 4.650 4.309 3.892 4.627 . 0 0 "[ . 1 . 2]" 2 554 1 48 CYS HA 1 67 TYR QD . . 4.860 3.476 2.991 3.917 . 0 0 "[ . 1 . 2]" 2 555 1 83 ARG HB3 1 85 PHE QE . . 4.620 3.329 2.241 4.154 . 0 0 "[ . 1 . 2]" 2 556 1 83 ARG HB3 1 85 PHE HZ . . 5.020 3.579 2.530 4.394 . 0 0 "[ . 1 . 2]" 2 557 1 46 TYR QE 1 60 SER HB2 . . 4.540 3.387 2.479 4.484 . 0 0 "[ . 1 . 2]" 2 558 1 46 TYR QE 1 60 SER HB3 . . 4.540 3.486 2.129 4.321 . 0 0 "[ . 1 . 2]" 2 559 1 20 TYR QD 1 23 CYS HB3 . . 4.470 3.196 2.582 3.984 . 0 0 "[ . 1 . 2]" 2 560 1 20 TYR QD 1 23 CYS HB2 . . 4.360 2.820 2.206 3.678 . 0 0 "[ . 1 . 2]" 2 561 1 18 CYS HA 1 19 ASP H . . 3.000 2.155 2.138 2.204 . 0 0 "[ . 1 . 2]" 2 562 1 18 CYS HA 1 37 LEU MD2 . . 4.250 3.911 3.488 4.250 . 0 0 "[ . 1 . 2]" 2 563 1 18 CYS HA 1 33 LEU MD2 . . 4.170 3.432 2.761 4.032 . 0 0 "[ . 1 . 2]" 2 564 1 67 TYR HA 1 67 TYR QD . . 3.530 2.760 2.372 3.119 . 0 0 "[ . 1 . 2]" 2 565 1 66 HIS HD2 1 67 TYR HA . . 3.890 3.085 2.480 3.830 . 0 0 "[ . 1 . 2]" 2 566 1 67 TYR HA 1 70 HIS H . . 4.290 3.473 3.160 3.793 . 0 0 "[ . 1 . 2]" 2 567 1 67 TYR HA 1 70 HIS HD2 . . 3.190 2.214 2.002 2.453 . 0 0 "[ . 1 . 2]" 2 568 1 48 CYS H 1 48 CYS HB3 . . 3.410 2.602 2.399 2.881 . 0 0 "[ . 1 . 2]" 2 569 1 48 CYS HB3 1 66 HIS HD2 . . 5.120 4.494 4.048 4.994 . 0 0 "[ . 1 . 2]" 2 570 1 48 CYS HB3 1 57 PHE QE . . 5.250 4.676 4.090 5.162 . 0 0 "[ . 1 . 2]" 2 571 1 48 CYS HB3 1 63 LEU MD1 . . 4.460 3.947 3.561 4.242 . 0 0 "[ . 1 . 2]" 2 572 1 18 CYS QB 1 36 HIS HD2 . . 3.830 3.257 2.778 3.626 . 0 0 "[ . 1 . 2]" 2 573 1 18 CYS QB 1 25 LYS HB2 . . 4.520 3.219 2.337 3.757 . 0 0 "[ . 1 . 2]" 2 574 1 48 CYS H 1 48 CYS HB2 . . 3.520 2.514 2.221 2.778 . 0 0 "[ . 1 . 2]" 2 575 1 48 CYS HB2 1 66 HIS HD2 . . 4.260 3.105 2.477 3.637 . 0 0 "[ . 1 . 2]" 2 576 1 48 CYS HB2 1 57 PHE QE . . 4.570 3.102 2.599 3.620 . 0 0 "[ . 1 . 2]" 2 577 1 18 CYS QB 1 27 TYR QE . . 5.020 4.197 3.701 4.712 . 0 0 "[ . 1 . 2]" 2 578 1 57 PHE HB3 1 62 GLU HB2 . . 3.990 2.535 2.031 3.114 . 0 0 "[ . 1 . 2]" 2 579 1 59 ARG HB2 1 62 GLU HB2 . . 4.610 3.017 2.353 3.600 . 0 0 "[ . 1 . 2]" 2 580 1 57 PHE HB3 1 62 GLU HB3 . . 4.020 2.880 2.229 3.340 . 0 0 "[ . 1 . 2]" 2 581 1 57 PHE QE 1 62 GLU HB3 . . 4.610 3.930 3.432 4.499 . 0 0 "[ . 1 . 2]" 2 582 1 31 SER HA 1 34 LYS QB . . 3.600 3.161 2.730 3.592 . 0 0 "[ . 1 . 2]" 2 583 1 57 PHE HB2 1 62 GLU HB2 . . 4.640 3.418 2.579 4.322 . 0 0 "[ . 1 . 2]" 2 584 1 57 PHE QD 1 62 GLU HB2 . . 4.520 3.538 2.931 4.272 . 0 0 "[ . 1 . 2]" 2 585 1 57 PHE HB2 1 62 GLU HB3 . . 4.840 4.032 3.390 4.504 . 0 0 "[ . 1 . 2]" 2 586 1 57 PHE QD 1 62 GLU HB3 . . 4.150 2.609 2.029 3.654 . 0 0 "[ . 1 . 2]" 2 587 1 60 SER HA 1 63 LEU HB3 . . 3.910 3.130 2.872 3.472 . 0 0 "[ . 1 . 2]" 2 588 1 60 SER HA 1 63 LEU HB2 . . 4.410 4.148 3.797 4.408 . 0 0 "[ . 1 . 2]" 2 589 1 50 TRP HB2 1 53 CYS HB3 . . 4.420 3.557 3.290 3.774 . 0 0 "[ . 1 . 2]" 2 590 1 50 TRP H 1 50 TRP HB3 . . 3.790 2.685 2.542 2.871 . 0 0 "[ . 1 . 2]" 2 591 1 50 TRP HB3 1 67 TYR QE . . 4.890 4.542 3.779 4.864 . 0 0 "[ . 1 . 2]" 2 592 1 50 TRP HB3 1 53 CYS HB2 . . 4.420 2.610 2.005 2.918 . 0 0 "[ . 1 . 2]" 2 593 1 50 TRP HB3 1 53 CYS HB3 . . 4.420 2.064 1.988 2.274 . 0 0 "[ . 1 . 2]" 2 594 1 38 ARG H 1 38 ARG HB2 . . 3.920 2.561 2.388 2.731 . 0 0 "[ . 1 . 2]" 2 595 1 38 ARG H 1 38 ARG HB3 . . 3.920 3.603 3.578 3.623 . 0 0 "[ . 1 . 2]" 2 596 1 68 ARG H 1 68 ARG HB3 . . 3.740 3.588 3.556 3.613 . 0 0 "[ . 1 . 2]" 2 597 1 88 SER HA 1 91 LEU HB3 . . 3.830 3.105 2.838 3.474 . 0 0 "[ . 1 . 2]" 2 598 1 88 SER HA 1 91 LEU MD2 . . 5.070 3.699 3.414 4.078 . 0 0 "[ . 1 . 2]" 2 599 1 78 CYS HB3 1 94 HIS HD2 . . 5.360 4.978 4.716 5.282 . 0 0 "[ . 1 . 2]" 2 600 1 78 CYS HB3 1 91 LEU MD1 . . 4.510 4.285 3.773 4.508 . 0 0 "[ . 1 . 2]" 2 601 1 78 CYS HB2 1 94 HIS HD2 . . 4.110 4.047 3.894 4.108 . 0 0 "[ . 1 . 2]" 2 602 1 78 CYS HB2 1 85 PHE QE . . 4.190 2.305 1.999 3.208 . 0 0 "[ . 1 . 2]" 2 603 1 88 SER HA 1 91 LEU HB2 . . 4.420 3.903 3.457 4.350 . 0 0 "[ . 1 . 2]" 2 604 1 78 CYS HB3 1 85 PHE QE . . 4.640 3.895 3.447 4.401 . 0 0 "[ . 1 . 2]" 2 605 1 77 GLN HA 1 78 CYS HB3 . . 5.170 4.984 4.848 5.118 . 0 0 "[ . 1 . 2]" 2 606 1 55 TRP HA 1 55 TRP HE3 . . 4.500 2.799 2.192 3.470 . 0 0 "[ . 1 . 2]" 2 607 1 23 CYS HA 1 25 LYS H . . 4.130 3.998 3.727 4.138 0.008 13 0 "[ . 1 . 2]" 2 608 1 23 CYS HA 1 24 THR H . . 3.150 2.179 2.139 2.258 . 0 0 "[ . 1 . 2]" 2 609 1 23 CYS HA 1 24 THR MG . . 4.220 3.681 3.533 3.926 . 0 0 "[ . 1 . 2]" 2 610 1 55 TRP HB2 1 57 PHE QE . . 4.600 3.881 3.481 4.391 . 0 0 "[ . 1 . 2]" 2 611 1 55 TRP HB3 1 57 PHE QE . . 4.600 3.415 2.838 3.967 . 0 0 "[ . 1 . 2]" 2 612 1 74 LYS HA 1 74 LYS HD2 . . 4.770 3.948 2.810 4.781 0.011 13 0 "[ . 1 . 2]" 2 613 1 74 LYS HA 1 74 LYS HD3 . . 4.770 3.718 2.107 4.789 0.019 3 0 "[ . 1 . 2]" 2 614 1 15 ILE HA 1 16 HIS H . . 2.960 2.238 2.141 2.394 . 0 0 "[ . 1 . 2]" 2 615 1 15 ILE HA 1 16 HIS HD2 . . 4.500 3.335 2.707 4.285 . 0 0 "[ . 1 . 2]" 2 616 1 15 ILE HA 1 28 THR HA . . 3.990 2.492 2.012 3.166 . 0 0 "[ . 1 . 2]" 2 617 1 34 LYS HA 1 37 LEU HG . . 4.200 3.750 2.657 4.199 . 0 0 "[ . 1 . 2]" 2 618 1 34 LYS HA 1 37 LEU HB2 . . 3.630 2.845 2.597 3.160 . 0 0 "[ . 1 . 2]" 2 619 1 34 LYS HA 1 34 LYS HG2 . . 4.120 2.680 2.239 3.588 . 0 0 "[ . 1 . 2]" 2 620 1 34 LYS HA 1 34 LYS HG3 . . 4.120 2.735 2.269 3.658 . 0 0 "[ . 1 . 2]" 2 621 1 34 LYS HA 1 37 LEU MD1 . . 3.410 2.349 1.999 2.987 . 0 0 "[ . 1 . 2]" 2 622 1 31 SER HA 1 34 LYS QD . . 4.660 3.416 2.095 4.670 0.010 13 0 "[ . 1 . 2]" 2 623 1 78 CYS HA 1 79 GLY H . . 3.570 2.552 2.497 2.609 . 0 0 "[ . 1 . 2]" 2 624 1 78 CYS HA 1 95 MET ME . . 4.800 4.034 2.780 4.789 . 0 0 "[ . 1 . 2]" 2 625 1 57 PHE QE 1 66 HIS HB2 . . 4.960 3.254 2.742 3.597 . 0 0 "[ . 1 . 2]" 2 626 1 63 LEU HA 1 66 HIS HB2 . . 4.560 3.806 3.392 4.152 . 0 0 "[ . 1 . 2]" 2 627 1 57 PHE HZ 1 66 HIS HB2 . . 4.750 2.649 2.186 3.223 . 0 0 "[ . 1 . 2]" 2 628 1 96 LYS H 1 96 LYS QD . . 4.320 3.718 3.248 4.390 0.070 20 0 "[ . 1 . 2]" 2 629 1 93 LEU HA 1 96 LYS QD . . 4.710 3.522 1.896 4.588 . 0 0 "[ . 1 . 2]" 2 630 1 69 LYS H 1 69 LYS HD2 . . 5.410 3.980 2.020 4.827 . 0 0 "[ . 1 . 2]" 2 631 1 69 LYS H 1 69 LYS HD3 . . 5.410 4.127 2.831 5.071 . 0 0 "[ . 1 . 2]" 2 632 1 69 LYS HA 1 69 LYS HD2 . . 5.350 4.008 2.009 4.902 . 0 0 "[ . 1 . 2]" 2 633 1 69 LYS HA 1 69 LYS HD3 . . 5.350 4.132 2.303 4.639 . 0 0 "[ . 1 . 2]" 2 634 1 29 LYS HA 1 29 LYS HD3 . . 4.830 4.100 2.419 4.706 . 0 0 "[ . 1 . 2]" 2 635 1 78 CYS HA 1 91 LEU MD1 . . 3.350 2.605 1.856 3.101 . 0 0 "[ . 1 . 2]" 2 636 1 51 GLU H 1 51 GLU HB3 . . 3.610 2.898 2.508 3.606 . 0 0 "[ . 1 . 2]" 2 637 1 65 ARG HA 1 65 ARG HG3 . . 4.080 2.685 2.254 3.577 . 0 0 "[ . 1 . 2]" 2 638 1 64 THR MG 1 65 ARG HA . . 4.590 3.504 3.283 3.712 . 0 0 "[ . 1 . 2]" 2 639 1 94 HIS HA 1 97 ARG H . . 4.640 3.582 3.192 3.890 . 0 0 "[ . 1 . 2]" 2 640 1 94 HIS HA 1 96 LYS H . . 4.720 4.352 3.973 4.709 . 0 0 "[ . 1 . 2]" 2 641 1 85 PHE HZ 1 94 HIS HB2 . . 4.570 3.767 2.832 4.412 . 0 0 "[ . 1 . 2]" 2 642 1 91 LEU MD1 1 94 HIS HB3 . . 4.570 3.390 2.863 3.977 . 0 0 "[ . 1 . 2]" 2 643 1 85 PHE QE 1 94 HIS HB3 . . 4.780 3.897 3.237 4.609 . 0 0 "[ . 1 . 2]" 2 644 1 66 HIS HA 1 66 HIS HD2 . . 5.290 4.545 4.209 4.774 . 0 0 "[ . 1 . 2]" 2 645 1 66 HIS HA 1 69 LYS QB . . 4.420 3.585 3.249 4.148 . 0 0 "[ . 1 . 2]" 2 646 1 83 ARG HA 1 83 ARG HG3 . . 4.220 2.905 2.627 3.610 . 0 0 "[ . 1 . 2]" 2 647 1 65 ARG H 1 65 ARG HG2 . . 4.790 4.530 4.275 4.628 . 0 0 "[ . 1 . 2]" 2 648 1 65 ARG HA 1 65 ARG HG2 . . 4.080 3.184 2.227 3.816 . 0 0 "[ . 1 . 2]" 2 649 1 36 HIS HA 1 39 THR MG . . 3.520 2.974 2.499 3.428 . 0 0 "[ . 1 . 2]" 2 650 1 96 LYS HA 1 99 GLN QG . . 4.400 3.386 2.076 4.380 . 0 0 "[ . 1 . 2]" 2 651 1 25 LYS HA 1 25 LYS HD3 . . 3.920 2.444 2.003 2.649 . 0 0 "[ . 1 . 2]" 2 652 1 50 TRP HA 1 51 GLU H . . 3.060 2.306 2.142 2.382 . 0 0 "[ . 1 . 2]" 2 653 1 50 TRP HA 1 50 TRP HE3 . . 4.010 2.965 2.426 3.414 . 0 0 "[ . 1 . 2]" 2 654 1 50 TRP HA 1 67 TYR QE . . 4.740 3.724 2.889 4.118 . 0 0 "[ . 1 . 2]" 2 655 1 96 LYS HA 1 98 HIS H . . 4.780 4.440 3.678 4.772 . 0 0 "[ . 1 . 2]" 2 656 1 96 LYS HA 1 96 LYS HG2 . . 4.000 3.105 2.327 4.161 0.161 18 0 "[ . 1 . 2]" 2 657 1 96 LYS HA 1 96 LYS QD . . 4.600 3.523 2.138 4.363 . 0 0 "[ . 1 . 2]" 2 658 1 36 HIS HD2 1 37 LEU HA . . 4.270 3.425 2.898 4.195 . 0 0 "[ . 1 . 2]" 2 659 1 37 LEU HA 1 40 HIS HD2 . . 3.360 2.422 2.033 3.108 . 0 0 "[ . 1 . 2]" 2 660 1 37 LEU HA 1 37 LEU HG . . 3.990 2.770 2.578 3.019 . 0 0 "[ . 1 . 2]" 2 661 1 37 LEU HA 1 37 LEU MD1 . . 4.620 3.837 3.820 3.878 . 0 0 "[ . 1 . 2]" 2 662 1 38 ARG H 1 38 ARG HG2 . . 3.890 3.092 1.897 3.524 . 0 0 "[ . 1 . 2]" 2 663 1 65 ARG HA 1 68 ARG HG2 . . 4.770 4.259 2.630 4.771 0.001 8 0 "[ . 1 . 2]" 2 664 1 68 ARG H 1 68 ARG HG2 . . 3.950 3.085 1.926 3.834 . 0 0 "[ . 1 . 2]" 2 665 1 68 ARG HA 1 68 ARG HG2 . . 3.810 2.476 2.232 2.871 . 0 0 "[ . 1 . 2]" 2 666 1 38 ARG HA 1 38 ARG HG3 . . 3.950 3.181 2.809 3.831 . 0 0 "[ . 1 . 2]" 2 667 1 65 ARG HA 1 68 ARG HG3 . . 4.770 2.922 2.211 3.818 . 0 0 "[ . 1 . 2]" 2 668 1 63 LEU HG 1 64 THR HA . . 4.440 3.296 3.063 3.677 . 0 0 "[ . 1 . 2]" 2 669 1 51 GLU HA 1 51 GLU QG . . 3.710 2.517 2.234 3.339 . 0 0 "[ . 1 . 2]" 2 670 1 20 TYR HA 1 20 TYR QD . . 3.870 2.762 2.274 3.102 . 0 0 "[ . 1 . 2]" 2 671 1 20 TYR HA 1 21 PRO HD2 . . 3.390 2.174 2.091 2.203 . 0 0 "[ . 1 . 2]" 2 672 1 20 TYR HA 1 21 PRO HD3 . . 3.390 2.251 2.249 2.260 . 0 0 "[ . 1 . 2]" 2 673 1 20 TYR HA 1 21 PRO QG . . 4.340 3.870 3.827 3.885 . 0 0 "[ . 1 . 2]" 2 674 1 38 ARG HA 1 38 ARG QD . . 4.680 3.796 2.022 4.201 . 0 0 "[ . 1 . 2]" 2 675 1 38 ARG HA 1 38 ARG HG2 . . 3.950 2.538 2.339 3.033 . 0 0 "[ . 1 . 2]" 2 676 1 62 GLU HA 1 65 ARG H . . 4.370 3.929 3.642 4.325 . 0 0 "[ . 1 . 2]" 2 677 1 62 GLU HA 1 62 GLU HG3 . . 3.870 3.584 2.858 3.815 . 0 0 "[ . 1 . 2]" 2 678 1 62 GLU HA 1 65 ARG HB2 . . 4.320 3.960 3.248 4.224 . 0 0 "[ . 1 . 2]" 2 679 1 62 GLU HA 1 65 ARG HB3 . . 4.320 3.501 3.147 3.926 . 0 0 "[ . 1 . 2]" 2 680 1 33 LEU HG 1 37 LEU HG . . 4.080 2.989 2.441 3.555 . 0 0 "[ . 1 . 2]" 2 681 1 59 ARG H 1 59 ARG QG . . 4.180 2.980 2.596 3.814 . 0 0 "[ . 1 . 2]" 2 682 1 59 ARG QG 1 62 GLU H . . 5.060 4.721 4.276 4.995 . 0 0 "[ . 1 . 2]" 2 683 1 14 ARG HA 1 14 ARG HG2 . . 4.190 3.279 2.405 3.925 . 0 0 "[ . 1 . 2]" 2 684 1 46 TYR HA 1 46 TYR QD . . 3.850 2.833 2.660 3.078 . 0 0 "[ . 1 . 2]" 2 685 1 46 TYR HA 1 63 LEU MD2 . . 4.440 3.519 3.020 3.946 . 0 0 "[ . 1 . 2]" 2 686 1 56 ARG H 1 56 ARG HG2 . . 4.460 4.231 3.870 4.446 . 0 0 "[ . 1 . 2]" 2 687 1 67 TYR HB3 1 68 ARG HA . . 4.650 3.933 3.826 4.087 . 0 0 "[ . 1 . 2]" 2 688 1 68 ARG HA 1 68 ARG HG3 . . 3.810 3.233 2.634 3.817 0.007 1 0 "[ . 1 . 2]" 2 689 1 68 ARG HA 1 69 LYS QB . . 5.500 5.366 5.258 5.440 . 0 0 "[ . 1 . 2]" 2 690 1 68 ARG HA 1 71 THR MG . . 4.460 3.597 2.833 4.284 . 0 0 "[ . 1 . 2]" 2 691 1 93 LEU H 1 93 LEU HG . . 4.890 4.074 2.907 4.542 . 0 0 "[ . 1 . 2]" 2 692 1 93 LEU HG 1 94 HIS H . . 5.270 4.643 4.011 5.183 . 0 0 "[ . 1 . 2]" 2 693 1 48 CYS H 1 56 ARG HG2 . . 5.120 3.835 3.317 4.921 . 0 0 "[ . 1 . 2]" 2 694 1 47 LYS HA 1 56 ARG HG2 . . 4.790 2.386 2.013 3.500 . 0 0 "[ . 1 . 2]" 2 695 1 47 LYS HA 1 56 ARG HG3 . . 4.790 3.514 2.134 4.001 . 0 0 "[ . 1 . 2]" 2 696 1 69 LYS HA 1 69 LYS HG2 . . 3.910 2.754 2.343 3.557 . 0 0 "[ . 1 . 2]" 2 697 1 69 LYS HA 1 69 LYS HG3 . . 3.910 3.046 2.200 3.839 . 0 0 "[ . 1 . 2]" 2 698 1 33 LEU HA 1 37 LEU H . . 4.800 4.222 3.968 4.628 . 0 0 "[ . 1 . 2]" 2 699 1 27 TYR QD 1 33 LEU HA . . 4.030 2.867 2.008 3.714 . 0 0 "[ . 1 . 2]" 2 700 1 27 TYR QE 1 33 LEU HA . . 4.410 3.697 2.833 4.238 . 0 0 "[ . 1 . 2]" 2 701 1 33 LEU HA 1 36 HIS HB3 . . 3.570 2.688 2.367 3.325 . 0 0 "[ . 1 . 2]" 2 702 1 33 LEU HA 1 33 LEU MD2 . . 4.250 3.924 3.780 3.990 . 0 0 "[ . 1 . 2]" 2 703 1 33 LEU HA 1 36 HIS HB2 . . 4.120 3.698 3.254 4.063 . 0 0 "[ . 1 . 2]" 2 704 1 57 PHE QD 1 63 LEU HA . . 4.060 2.988 2.370 3.575 . 0 0 "[ . 1 . 2]" 2 705 1 57 PHE QE 1 63 LEU HA . . 4.730 3.177 2.542 3.517 . 0 0 "[ . 1 . 2]" 2 706 1 63 LEU HA 1 66 HIS HB3 . . 3.690 2.496 2.255 2.815 . 0 0 "[ . 1 . 2]" 2 707 1 57 PHE HB2 1 63 LEU HA . . 4.370 3.806 3.469 4.185 . 0 0 "[ . 1 . 2]" 2 708 1 63 LEU HA 1 63 LEU HG . . 4.270 3.258 3.059 3.402 . 0 0 "[ . 1 . 2]" 2 709 1 63 LEU HA 1 63 LEU MD2 . . 4.650 3.942 3.884 3.990 . 0 0 "[ . 1 . 2]" 2 710 1 83 ARG HA 1 83 ARG HG2 . . 4.220 2.477 2.231 3.706 . 0 0 "[ . 1 . 2]" 2 711 1 93 LEU HA 1 96 LYS H . . 4.470 3.825 3.530 4.341 . 0 0 "[ . 1 . 2]" 2 712 1 93 LEU HA 1 93 LEU HG . . 3.570 2.534 2.265 2.962 . 0 0 "[ . 1 . 2]" 2 713 1 93 LEU HA 1 93 LEU MD2 . . 3.900 3.427 2.191 3.909 0.009 18 0 "[ . 1 . 2]" 2 714 1 85 PHE QD 1 91 LEU HA . . 4.150 3.607 3.098 3.877 . 0 0 "[ . 1 . 2]" 2 715 1 85 PHE HB2 1 91 LEU HA . . 4.440 4.260 3.946 4.445 0.005 3 0 "[ . 1 . 2]" 2 716 1 91 LEU HA 1 94 HIS HB2 . . 4.650 3.672 3.192 4.329 . 0 0 "[ . 1 . 2]" 2 717 1 92 ALA MB 1 93 LEU HA . . 4.540 3.666 3.610 3.774 . 0 0 "[ . 1 . 2]" 2 718 1 97 ARG H 1 97 ARG HG2 . . 4.800 4.097 2.887 4.645 . 0 0 "[ . 1 . 2]" 2 719 1 97 ARG HA 1 97 ARG HG2 . . 4.140 3.232 2.358 3.853 . 0 0 "[ . 1 . 2]" 2 720 1 97 ARG H 1 97 ARG HG3 . . 4.800 4.155 3.642 4.510 . 0 0 "[ . 1 . 2]" 2 721 1 97 ARG HA 1 97 ARG HG3 . . 4.140 2.907 2.163 3.635 . 0 0 "[ . 1 . 2]" 2 722 1 76 PHE QD 1 91 LEU MD2 . . 4.200 2.752 1.922 3.355 . 0 0 "[ . 1 . 2]" 2 723 1 76 PHE HB2 1 91 LEU MD2 . . 4.050 3.658 3.371 4.046 . 0 0 "[ . 1 . 2]" 2 724 1 67 TYR HA 1 70 HIS HB2 . . 4.460 3.254 2.705 3.697 . 0 0 "[ . 1 . 2]" 2 725 1 57 PHE QD 1 63 LEU MD2 . . 4.350 3.664 3.245 4.051 . 0 0 "[ . 1 . 2]" 2 726 1 46 TYR QD 1 63 LEU MD2 . . 3.830 2.913 2.321 3.400 . 0 0 "[ . 1 . 2]" 2 727 1 60 SER HA 1 63 LEU MD2 . . 4.310 3.684 3.394 3.956 . 0 0 "[ . 1 . 2]" 2 728 1 46 TYR HB3 1 63 LEU MD2 . . 3.420 2.158 1.917 2.658 . 0 0 "[ . 1 . 2]" 2 729 1 27 TYR H 1 33 LEU MD2 . . 5.320 4.681 3.888 5.270 . 0 0 "[ . 1 . 2]" 2 730 1 48 CYS HA 1 63 LEU MD2 . . 4.060 3.234 2.486 3.992 . 0 0 "[ . 1 . 2]" 2 731 1 30 SER HA 1 33 LEU MD2 . . 4.550 3.320 2.866 3.704 . 0 0 "[ . 1 . 2]" 2 732 1 16 HIS HB2 1 33 LEU MD2 . . 3.730 2.882 2.009 3.547 . 0 0 "[ . 1 . 2]" 2 733 1 16 HIS HB3 1 33 LEU MD2 . . 3.730 2.163 1.927 2.606 . 0 0 "[ . 1 . 2]" 2 734 1 90 HIS HA 1 94 HIS H . . 4.680 4.086 3.527 4.670 . 0 0 "[ . 1 . 2]" 2 735 1 90 HIS HA 1 90 HIS HD2 . . 3.490 2.372 2.186 2.819 . 0 0 "[ . 1 . 2]" 2 736 1 90 HIS HA 1 93 LEU HB2 . . 4.440 3.539 2.947 4.198 . 0 0 "[ . 1 . 2]" 2 737 1 94 HIS HD2 1 95 MET HA . . 4.140 2.857 2.183 3.370 . 0 0 "[ . 1 . 2]" 2 738 1 95 MET HA 1 98 HIS HD2 . . 3.470 2.805 2.232 3.415 . 0 0 "[ . 1 . 2]" 2 739 1 95 MET HA 1 98 HIS HB2 . . 4.700 3.185 2.438 3.978 . 0 0 "[ . 1 . 2]" 2 740 1 95 MET HA 1 95 MET ME . . 3.790 3.088 2.031 3.767 . 0 0 "[ . 1 . 2]" 2 741 1 25 LYS HA 1 25 LYS HD2 . . 3.920 3.176 2.834 3.598 . 0 0 "[ . 1 . 2]" 2 742 1 32 HIS HA 1 32 HIS HD2 . . 3.630 2.539 2.126 3.102 . 0 0 "[ . 1 . 2]" 2 743 1 32 HIS HA 1 35 ALA MB . . 3.540 2.967 2.454 3.265 . 0 0 "[ . 1 . 2]" 2 744 1 12 LYS HA 1 12 LYS QD . . 4.310 3.880 2.143 4.351 0.041 19 0 "[ . 1 . 2]" 2 745 1 61 ASP HA 1 64 THR HB . . 3.400 2.750 2.370 2.965 . 0 0 "[ . 1 . 2]" 2 746 1 61 ASP HA 1 64 THR MG . . 4.610 3.995 3.690 4.257 . 0 0 "[ . 1 . 2]" 2 747 1 69 LYS QB 1 70 HIS HA . . 4.640 3.817 3.738 3.890 . 0 0 "[ . 1 . 2]" 2 748 1 34 LYS H 1 34 LYS HG2 . . 4.500 3.934 2.574 4.486 . 0 0 "[ . 1 . 2]" 2 749 1 34 LYS H 1 34 LYS HG3 . . 4.500 3.282 2.320 4.140 . 0 0 "[ . 1 . 2]" 2 750 1 13 ARG HA 1 13 ARG QD . . 4.590 3.662 2.142 4.551 . 0 0 "[ . 1 . 2]" 2 751 1 13 ARG HA 1 13 ARG HG2 . . 3.850 3.331 2.280 3.833 . 0 0 "[ . 1 . 2]" 2 752 1 13 ARG HA 1 13 ARG HG3 . . 3.850 3.072 2.199 3.863 0.013 1 0 "[ . 1 . 2]" 2 753 1 14 ARG HA 1 14 ARG HG3 . . 4.190 3.230 2.184 4.216 0.026 9 0 "[ . 1 . 2]" 2 754 1 96 LYS HA 1 96 LYS HG3 . . 4.000 3.511 2.703 3.859 . 0 0 "[ . 1 . 2]" 2 755 1 19 ASP H 1 37 LEU MD2 . . 4.140 3.327 2.977 3.827 . 0 0 "[ . 1 . 2]" 2 756 1 36 HIS HD2 1 37 LEU MD2 . . 3.860 3.477 2.869 3.851 . 0 0 "[ . 1 . 2]" 2 757 1 20 TYR QD 1 37 LEU MD2 . . 4.590 3.689 3.435 4.052 . 0 0 "[ . 1 . 2]" 2 758 1 20 TYR QE 1 37 LEU MD2 . . 5.130 4.995 4.685 5.127 . 0 0 "[ . 1 . 2]" 2 759 1 37 LEU MD2 1 40 HIS HD2 . . 3.480 2.491 1.878 3.452 . 0 0 "[ . 1 . 2]" 2 760 1 37 LEU HA 1 37 LEU MD2 . . 3.120 2.166 1.974 2.470 . 0 0 "[ . 1 . 2]" 2 761 1 10 LEU HA 1 10 LEU MD1 . . 4.370 3.842 3.265 4.107 . 0 0 "[ . 1 . 2]" 2 762 1 10 LEU HA 1 10 LEU MD2 . . 4.370 3.286 2.154 4.100 . 0 0 "[ . 1 . 2]" 2 763 1 99 GLN HA 1 99 GLN QG . . 3.680 2.873 2.242 3.495 . 0 0 "[ . 1 . 2]" 2 764 1 78 CYS HB3 1 82 ASN HA . . 4.810 2.805 2.201 3.190 . 0 0 "[ . 1 . 2]" 2 765 1 92 ALA HA 1 95 MET HG2 . . 4.660 3.473 2.284 4.653 . 0 0 "[ . 1 . 2]" 2 766 1 92 ALA HA 1 95 MET HG3 . . 4.660 3.241 2.834 3.733 . 0 0 "[ . 1 . 2]" 2 767 1 92 ALA HA 1 95 MET QB . . 3.730 3.112 2.342 3.747 0.017 12 0 "[ . 1 . 2]" 2 768 1 91 LEU HG 1 92 ALA HA . . 4.610 3.294 2.969 3.508 . 0 0 "[ . 1 . 2]" 2 769 1 91 LEU MD1 1 92 ALA HA . . 5.340 4.444 4.103 4.789 . 0 0 "[ . 1 . 2]" 2 770 1 91 LEU MD2 1 92 ALA HA . . 5.500 4.390 4.102 4.577 . 0 0 "[ . 1 . 2]" 2 771 1 93 LEU HA 1 93 LEU MD1 . . 3.900 2.929 1.996 3.827 . 0 0 "[ . 1 . 2]" 2 772 1 16 HIS HA 1 33 LEU MD2 . . 4.550 4.130 3.644 4.525 . 0 0 "[ . 1 . 2]" 2 773 1 35 ALA HA 1 38 ARG H . . 4.490 3.761 3.162 4.013 . 0 0 "[ . 1 . 2]" 2 774 1 34 LYS QB 1 35 ALA HA . . 4.060 3.816 3.751 3.869 . 0 0 "[ . 1 . 2]" 2 775 1 35 ALA HA 1 38 ARG HG2 . . 4.690 4.011 2.056 4.669 . 0 0 "[ . 1 . 2]" 2 776 1 35 ALA HA 1 38 ARG HG3 . . 4.690 2.690 2.042 3.065 . 0 0 "[ . 1 . 2]" 2 777 1 93 LEU H 1 93 LEU MD2 . . 4.640 4.203 3.992 4.348 . 0 0 "[ . 1 . 2]" 2 778 1 93 LEU MD2 1 94 HIS H . . 5.170 4.313 2.934 5.161 . 0 0 "[ . 1 . 2]" 2 779 1 29 LYS HA 1 29 LYS HD2 . . 4.830 4.190 3.176 4.778 . 0 0 "[ . 1 . 2]" 2 780 1 29 LYS HA 1 29 LYS QG . . 3.760 2.299 2.138 2.656 . 0 0 "[ . 1 . 2]" 2 781 1 76 PHE QE 1 87 ARG HA . . 4.010 3.222 2.030 4.000 . 0 0 "[ . 1 . 2]" 2 782 1 16 HIS HD2 1 29 LYS HA . . 4.810 3.758 2.673 4.650 . 0 0 "[ . 1 . 2]" 2 783 1 44 LYS HA 1 44 LYS HG3 . . 3.940 2.658 2.202 3.772 . 0 0 "[ . 1 . 2]" 2 784 1 44 LYS HA 1 58 ALA HA . . 3.280 2.585 2.000 3.255 . 0 0 "[ . 1 . 2]" 2 785 1 74 LYS HA 1 75 PRO QD . . 2.910 1.996 1.852 2.274 . 0 0 "[ . 1 . 2]" 2 786 1 44 LYS HA 1 44 LYS HG2 . . 3.940 2.996 2.333 3.574 . 0 0 "[ . 1 . 2]" 2 787 1 73 ALA HA 1 74 LYS HA . . 5.210 4.471 4.300 4.767 . 0 0 "[ . 1 . 2]" 2 788 1 85 PHE QD 1 91 LEU MD1 . . 3.410 2.643 2.115 3.293 . 0 0 "[ . 1 . 2]" 2 789 1 91 LEU MD1 1 94 HIS HD2 . . 3.480 3.099 2.530 3.458 . 0 0 "[ . 1 . 2]" 2 790 1 91 LEU H 1 91 LEU MD1 . . 4.610 4.170 4.049 4.302 . 0 0 "[ . 1 . 2]" 2 791 1 85 PHE QE 1 91 LEU MD1 . . 3.730 2.669 1.895 3.587 . 0 0 "[ . 1 . 2]" 2 792 1 91 LEU HA 1 91 LEU MD1 . . 3.200 2.270 1.988 2.631 . 0 0 "[ . 1 . 2]" 2 793 1 78 CYS HB2 1 91 LEU MD1 . . 3.460 3.087 2.748 3.456 . 0 0 "[ . 1 . 2]" 2 794 1 91 LEU MD1 1 95 MET ME . . 4.220 3.613 2.449 4.222 0.002 17 0 "[ . 1 . 2]" 2 795 1 63 LEU MD1 1 67 TYR QD . . 4.100 3.063 2.742 3.338 . 0 0 "[ . 1 . 2]" 2 796 1 57 PHE QD 1 63 LEU MD1 . . 3.360 2.305 2.026 2.620 . 0 0 "[ . 1 . 2]" 2 797 1 63 LEU MD1 1 66 HIS HD2 . . 3.710 2.548 2.009 3.013 . 0 0 "[ . 1 . 2]" 2 798 1 63 LEU MD1 1 67 TYR QE . . 4.960 4.632 4.292 4.935 . 0 0 "[ . 1 . 2]" 2 799 1 57 PHE QE 1 63 LEU MD1 . . 3.820 2.412 2.032 2.944 . 0 0 "[ . 1 . 2]" 2 800 1 48 CYS HA 1 63 LEU MD1 . . 3.300 2.157 1.896 2.480 . 0 0 "[ . 1 . 2]" 2 801 1 48 CYS HB2 1 63 LEU MD1 . . 3.680 2.715 2.245 3.119 . 0 0 "[ . 1 . 2]" 2 802 1 57 PHE HB2 1 63 LEU MD1 . . 4.530 3.909 3.599 4.237 . 0 0 "[ . 1 . 2]" 2 803 1 63 LEU MD1 1 66 HIS HB2 . . 5.060 4.402 4.036 4.892 . 0 0 "[ . 1 . 2]" 2 804 1 33 LEU MD1 1 34 LYS H . . 5.000 4.275 4.024 4.521 . 0 0 "[ . 1 . 2]" 2 805 1 33 LEU MD1 1 36 HIS HD2 . . 3.330 2.532 1.932 3.126 . 0 0 "[ . 1 . 2]" 2 806 1 27 TYR QD 1 33 LEU MD1 . . 3.390 2.412 1.865 3.061 . 0 0 "[ . 1 . 2]" 2 807 1 27 TYR QE 1 33 LEU MD1 . . 3.840 3.248 2.339 3.740 . 0 0 "[ . 1 . 2]" 2 808 1 18 CYS HA 1 33 LEU MD1 . . 3.260 2.421 2.114 2.890 . 0 0 "[ . 1 . 2]" 2 809 1 33 LEU HA 1 33 LEU MD1 . . 3.230 2.220 1.983 2.429 . 0 0 "[ . 1 . 2]" 2 810 1 18 CYS QB 1 33 LEU MD1 . . 3.630 3.003 2.527 3.402 . 0 0 "[ . 1 . 2]" 2 811 1 33 LEU MD1 1 37 LEU HG . . 3.970 2.947 2.356 3.701 . 0 0 "[ . 1 . 2]" 2 812 1 33 LEU HB2 1 33 LEU MD1 . . 3.440 2.315 2.225 2.475 . 0 0 "[ . 1 . 2]" 2 813 1 33 LEU MD1 1 36 HIS HB3 . . 4.260 2.740 2.375 3.082 . 0 0 "[ . 1 . 2]" 2 814 1 48 CYS H 1 63 LEU MD1 . . 4.250 3.272 2.669 3.668 . 0 0 "[ . 1 . 2]" 2 815 1 63 LEU HA 1 63 LEU MD1 . . 3.350 2.203 1.999 2.423 . 0 0 "[ . 1 . 2]" 2 816 1 63 LEU MD1 1 67 TYR HB2 . . 4.130 3.149 2.299 3.582 . 0 0 "[ . 1 . 2]" 2 817 1 14 ARG HA 1 28 THR MG . . 5.370 4.937 4.177 5.366 . 0 0 "[ . 1 . 2]" 2 818 1 15 ILE MD 1 28 THR MG . . 4.100 3.250 1.802 4.103 0.003 11 0 "[ . 1 . 2]" 2 819 1 15 ILE MG 1 28 THR MG . . 4.470 3.979 2.771 4.469 . 0 0 "[ . 1 . 2]" 2 820 1 64 THR HA 1 64 THR MG . . 3.240 2.368 2.245 2.449 . 0 0 "[ . 1 . 2]" 2 821 1 64 THR MG 1 68 ARG QD . . 4.120 3.608 2.324 4.113 . 0 0 "[ . 1 . 2]" 2 822 1 67 TYR QE 1 71 THR MG . . 3.670 2.997 2.263 3.613 . 0 0 "[ . 1 . 2]" 2 823 1 50 TRP HZ3 1 71 THR MG . . 3.820 2.984 2.212 3.586 . 0 0 "[ . 1 . 2]" 2 824 1 71 THR HA 1 71 THR MG . . 3.250 2.507 2.296 3.205 . 0 0 "[ . 1 . 2]" 2 825 1 70 HIS HB2 1 71 THR MG . . 4.260 3.192 2.973 3.489 . 0 0 "[ . 1 . 2]" 2 826 1 49 THR H 1 49 THR MG . . 3.930 3.198 2.323 3.801 . 0 0 "[ . 1 . 2]" 2 827 1 49 THR HA 1 49 THR MG . . 3.070 2.356 2.119 3.183 0.113 17 0 "[ . 1 . 2]" 2 828 1 67 TYR QD 1 71 THR MG . . 4.060 3.168 2.263 3.835 . 0 0 "[ . 1 . 2]" 2 829 1 50 TRP HE3 1 71 THR MG . . 4.790 4.452 3.949 4.790 0.000 5 0 "[ . 1 . 2]" 2 830 1 71 THR H 1 71 THR MG . . 3.890 2.288 1.896 2.555 . 0 0 "[ . 1 . 2]" 2 831 1 24 THR H 1 24 THR MG . . 3.920 2.800 1.929 3.078 . 0 0 "[ . 1 . 2]" 2 832 1 41 THR H 1 41 THR MG . . 4.410 2.981 1.825 3.901 . 0 0 "[ . 1 . 2]" 2 833 1 41 THR HA 1 41 THR MG . . 3.380 2.534 2.191 3.204 . 0 0 "[ . 1 . 2]" 2 834 1 80 VAL H 1 80 VAL MG2 . . 3.280 2.233 1.963 2.530 . 0 0 "[ . 1 . 2]" 2 835 1 80 VAL MG2 1 98 HIS HD2 . . 4.120 3.593 2.954 4.057 . 0 0 "[ . 1 . 2]" 2 836 1 80 VAL HA 1 80 VAL MG2 . . 3.100 2.307 2.196 2.429 . 0 0 "[ . 1 . 2]" 2 837 1 80 VAL MG2 1 98 HIS HB3 . . 4.080 3.114 2.486 3.781 . 0 0 "[ . 1 . 2]" 2 838 1 80 VAL MG2 1 98 HIS HB2 . . 4.480 4.000 3.370 4.372 . 0 0 "[ . 1 . 2]" 2 839 1 17 TYR QD 1 26 VAL MG1 . . 4.150 2.606 1.835 4.089 . 0 0 "[ . 1 . 2]" 2 840 1 17 TYR HA 1 26 VAL MG1 . . 4.560 2.570 1.943 4.533 . 0 0 "[ . 1 . 2]" 2 841 1 39 THR HA 1 39 THR MG . . 3.160 2.356 2.248 2.444 . 0 0 "[ . 1 . 2]" 2 842 1 17 TYR QE 1 26 VAL MG1 . . 4.520 3.449 2.526 4.285 . 0 0 "[ . 1 . 2]" 2 843 1 26 VAL HA 1 26 VAL MG1 . . 3.660 2.563 2.303 3.202 . 0 0 "[ . 1 . 2]" 2 844 1 80 VAL MG1 1 98 HIS HE1 . . 4.170 2.812 2.047 3.973 . 0 0 "[ . 1 . 2]" 2 845 1 80 VAL MG1 1 98 HIS HB3 . . 4.140 3.923 3.514 4.150 0.010 20 0 "[ . 1 . 2]" 2 846 1 80 VAL MG1 1 81 CYS HB3 . . 4.280 3.443 3.155 3.654 . 0 0 "[ . 1 . 2]" 2 847 1 58 ALA H 1 58 ALA MB . . 3.340 2.234 2.041 2.382 . 0 0 "[ . 1 . 2]" 2 848 1 44 LYS HA 1 58 ALA MB . . 4.220 3.539 2.686 4.213 . 0 0 "[ . 1 . 2]" 2 849 1 16 HIS H 1 26 VAL MG2 . . 5.500 4.326 2.308 5.179 . 0 0 "[ . 1 . 2]" 2 850 1 26 VAL H 1 26 VAL MG2 . . 3.980 2.676 2.062 3.962 . 0 0 "[ . 1 . 2]" 2 851 1 17 TYR QD 1 26 VAL MG2 . . 4.150 3.520 1.991 4.159 0.009 16 0 "[ . 1 . 2]" 2 852 1 17 TYR QE 1 26 VAL MG2 . . 4.520 3.754 2.738 4.537 0.017 16 0 "[ . 1 . 2]" 2 853 1 26 VAL HA 1 26 VAL MG2 . . 3.660 2.922 2.370 3.197 . 0 0 "[ . 1 . 2]" 2 854 1 45 PRO HD2 1 58 ALA MB . . 4.520 3.941 3.261 4.413 . 0 0 "[ . 1 . 2]" 2 855 1 45 PRO HD2 1 46 TYR QD . . 4.410 2.991 2.530 3.217 . 0 0 "[ . 1 . 2]" 2 856 1 45 PRO HD3 1 46 TYR QD . . 4.770 4.536 4.168 4.773 0.003 10 0 "[ . 1 . 2]" 2 857 1 75 PRO QD 1 76 PHE QD . . 4.510 3.729 3.086 4.317 . 0 0 "[ . 1 . 2]" 2 858 1 44 LYS HA 1 45 PRO HD2 . . 3.620 1.999 1.913 2.316 . 0 0 "[ . 1 . 2]" 2 859 1 45 PRO HD3 1 58 ALA HA . . 4.480 4.141 3.636 4.477 . 0 0 "[ . 1 . 2]" 2 860 1 73 ALA MB 1 74 LYS H . . 4.400 2.742 2.127 3.647 . 0 0 "[ . 1 . 2]" 2 861 1 20 TYR QD 1 21 PRO HD2 . . 4.680 2.831 2.637 3.039 . 0 0 "[ . 1 . 2]" 2 862 1 20 TYR QD 1 21 PRO HD3 . . 4.680 3.923 3.490 4.141 . 0 0 "[ . 1 . 2]" 2 863 1 7 GLY QA 1 8 PRO HD2 . . 3.230 2.006 1.906 2.191 . 0 0 "[ . 1 . 2]" 2 864 1 35 ALA MB 1 38 ARG QD . . 4.510 3.724 2.912 4.532 0.022 6 0 "[ . 1 . 2]" 2 865 1 34 LYS QB 1 35 ALA MB . . 4.240 3.753 3.615 3.825 . 0 0 "[ . 1 . 2]" 2 866 1 89 ASP HA 1 92 ALA MB . . 3.180 2.703 2.479 3.102 . 0 0 "[ . 1 . 2]" 2 867 1 15 ILE MG 1 27 TYR H . . 5.100 3.603 2.550 4.638 . 0 0 "[ . 1 . 2]" 2 868 1 15 ILE MG 1 16 HIS H . . 3.820 2.198 1.813 2.587 . 0 0 "[ . 1 . 2]" 2 869 1 15 ILE MG 1 17 TYR QD . . 4.310 3.037 2.097 3.796 . 0 0 "[ . 1 . 2]" 2 870 1 15 ILE MG 1 16 HIS HA . . 4.430 3.592 3.250 3.995 . 0 0 "[ . 1 . 2]" 2 871 1 15 ILE HA 1 15 ILE MG . . 3.330 2.371 2.237 2.462 . 0 0 "[ . 1 . 2]" 2 872 1 81 CYS HB3 1 98 HIS HE1 . . 3.680 2.126 2.000 2.313 . 0 0 "[ . 1 . 2]" 2 873 1 29 LYS QG 1 32 HIS HE1 . . 5.500 4.226 2.397 5.460 . 0 0 "[ . 1 . 2]" 2 874 1 16 HIS HE1 1 30 SER HB2 . . 4.670 3.842 2.538 4.595 . 0 0 "[ . 1 . 2]" 2 875 1 16 HIS HE1 1 30 SER HB3 . . 4.670 3.583 2.575 4.432 . 0 0 "[ . 1 . 2]" 2 876 1 15 ILE HB 1 17 TYR QD . . 5.030 4.450 3.708 4.977 . 0 0 "[ . 1 . 2]" 2 877 1 17 TYR HA 1 17 TYR QD . . 4.400 2.799 2.302 3.257 . 0 0 "[ . 1 . 2]" 2 878 1 16 HIS HA 1 17 TYR QD . . 4.740 3.886 3.024 4.743 0.003 8 0 "[ . 1 . 2]" 2 879 1 67 TYR H 1 67 TYR QD . . 4.650 3.999 3.874 4.160 . 0 0 "[ . 1 . 2]" 2 880 1 67 TYR QD 1 70 HIS HD2 . . 4.080 3.350 2.723 3.796 . 0 0 "[ . 1 . 2]" 2 881 1 27 TYR QD 1 32 HIS HB3 . . 4.260 3.235 2.140 4.157 . 0 0 "[ . 1 . 2]" 2 882 1 27 TYR QD 1 32 HIS HB2 . . 4.600 3.755 2.748 4.598 . 0 0 "[ . 1 . 2]" 2 883 1 27 TYR QD 1 33 LEU HB2 . . 4.480 3.259 2.032 4.312 . 0 0 "[ . 1 . 2]" 2 884 1 46 TYR QD 1 58 ALA HA . . 4.830 3.301 2.624 4.214 . 0 0 "[ . 1 . 2]" 2 885 1 85 PHE HA 1 85 PHE QD . . 4.180 2.934 2.546 3.191 . 0 0 "[ . 1 . 2]" 2 886 1 85 PHE QD 1 90 HIS HB2 . . 4.440 3.746 2.984 4.261 . 0 0 "[ . 1 . 2]" 2 887 1 85 PHE QD 1 90 HIS HB3 . . 4.140 2.949 2.199 3.765 . 0 0 "[ . 1 . 2]" 2 888 1 76 PHE HA 1 76 PHE QE . . 4.800 4.602 4.424 4.750 . 0 0 "[ . 1 . 2]" 2 889 1 57 PHE QE 1 66 HIS HD2 . . 4.500 3.033 2.279 3.851 . 0 0 "[ . 1 . 2]" 2 890 1 83 ARG HB2 1 85 PHE QE . . 4.620 3.201 2.345 4.330 . 0 0 "[ . 1 . 2]" 2 891 1 85 PHE QE 1 94 HIS HD2 . . 4.770 3.960 3.264 4.419 . 0 0 "[ . 1 . 2]" 2 892 1 85 PHE QE 1 94 HIS HB2 . . 4.690 3.438 2.565 4.385 . 0 0 "[ . 1 . 2]" 2 893 1 50 TRP HD1 1 53 CYS HB3 . . 4.540 3.552 2.791 4.095 . 0 0 "[ . 1 . 2]" 2 894 1 27 TYR QE 1 36 HIS HD2 . . 4.860 3.462 2.558 4.271 . 0 0 "[ . 1 . 2]" 2 895 1 66 HIS HD2 1 70 HIS HD2 . . 4.860 3.509 2.859 4.199 . 0 0 "[ . 1 . 2]" 2 896 1 80 VAL MG1 1 81 CYS HA . . 4.640 3.265 3.037 3.464 . 0 0 "[ . 1 . 2]" 2 897 1 84 SER HA 1 85 PHE QD . . 3.960 3.346 2.767 3.958 . 0 0 "[ . 1 . 2]" 2 898 1 77 GLN HA 1 84 SER HA . . 3.250 2.709 2.350 3.048 . 0 0 "[ . 1 . 2]" 2 899 1 50 TRP HE3 1 67 TYR QE . . 3.950 2.809 2.091 3.416 . 0 0 "[ . 1 . 2]" 2 900 1 50 TRP HB2 1 67 TYR QE . . 4.890 2.972 2.286 3.464 . 0 0 "[ . 1 . 2]" 2 901 1 45 PRO HD2 1 46 TYR QE . . 4.350 4.071 3.326 4.360 0.010 6 0 "[ . 1 . 2]" 2 902 1 15 ILE HB 1 17 TYR QE . . 4.500 3.364 2.058 4.435 . 0 0 "[ . 1 . 2]" 2 903 1 15 ILE MD 1 17 TYR QE . . 4.490 3.997 2.965 4.481 . 0 0 "[ . 1 . 2]" 2 904 1 15 ILE MG 1 17 TYR QE . . 4.200 2.584 1.913 3.668 . 0 0 "[ . 1 . 2]" 2 905 1 25 LYS HB3 1 27 TYR QE . . 4.250 2.813 2.053 3.503 . 0 0 "[ . 1 . 2]" 2 906 1 27 TYR QE 1 36 HIS HB3 . . 4.800 3.077 2.190 3.724 . 0 0 "[ . 1 . 2]" 2 907 1 56 ARG HA 1 57 PHE QD . . 4.320 3.124 2.760 3.831 . 0 0 "[ . 1 . 2]" 2 908 1 15 ILE HG12 1 15 ILE MG . . 3.700 2.650 2.153 3.203 . 0 0 "[ . 1 . 2]" 2 909 1 15 ILE HG13 1 15 ILE MG . . 3.700 2.859 2.361 3.199 . 0 0 "[ . 1 . 2]" 2 910 1 15 ILE MD 1 15 ILE MG . . 3.180 2.069 1.864 3.153 . 0 0 "[ . 1 . 2]" 2 911 1 17 TYR HA 1 26 VAL MG2 . . 4.560 3.745 1.972 4.601 0.041 16 0 "[ . 1 . 2]" 2 912 1 26 VAL HA 1 27 TYR QD . . 4.500 3.262 2.777 4.214 . 0 0 "[ . 1 . 2]" 2 913 1 27 TYR HA 1 27 TYR QD . . 3.830 2.960 2.440 3.152 . 0 0 "[ . 1 . 2]" 2 914 1 28 THR HA 1 28 THR MG . . 3.450 2.291 2.130 2.409 . 0 0 "[ . 1 . 2]" 2 915 1 33 LEU HB3 1 33 LEU MD2 . . 3.420 2.244 2.123 2.412 . 0 0 "[ . 1 . 2]" 2 916 1 37 LEU HB3 1 37 LEU MD1 . . 3.200 2.451 2.344 2.655 . 0 0 "[ . 1 . 2]" 2 917 1 37 LEU HB2 1 37 LEU MD1 . . 3.300 2.250 2.033 2.337 . 0 0 "[ . 1 . 2]" 2 918 1 37 LEU HB3 1 37 LEU MD2 . . 3.340 2.251 2.121 2.355 . 0 0 "[ . 1 . 2]" 2 919 1 47 LYS HA 1 56 ARG HB3 . . 4.640 3.486 3.131 3.840 . 0 0 "[ . 1 . 2]" 2 920 1 47 LYS HA 1 56 ARG HA . . 3.450 2.236 1.997 2.502 . 0 0 "[ . 1 . 2]" 2 921 1 47 LYS HA 1 48 CYS H . . 3.170 2.245 2.141 2.421 . 0 0 "[ . 1 . 2]" 2 922 1 53 CYS HA 1 54 ASP H . . 3.260 2.162 2.138 2.214 . 0 0 "[ . 1 . 2]" 2 923 1 45 PRO HD2 1 58 ALA HA . . 3.600 2.659 2.028 3.066 . 0 0 "[ . 1 . 2]" 2 924 1 63 LEU HB3 1 63 LEU MD2 . . 3.550 2.244 2.078 2.341 . 0 0 "[ . 1 . 2]" 2 925 1 76 PHE HA 1 77 GLN H . . 3.290 2.166 2.139 2.250 . 0 0 "[ . 1 . 2]" 2 926 1 76 PHE HA 1 76 PHE QD . . 3.720 2.587 2.240 3.019 . 0 0 "[ . 1 . 2]" 2 927 1 76 PHE HA 1 91 LEU MD2 . . 4.060 3.294 2.503 3.955 . 0 0 "[ . 1 . 2]" 2 928 1 77 GLN HA 1 77 GLN HG3 . . 4.250 2.648 2.316 3.630 . 0 0 "[ . 1 . 2]" 2 929 1 77 GLN HG2 1 82 ASN HA . . 4.540 3.182 2.259 4.450 . 0 0 "[ . 1 . 2]" 2 930 1 85 PHE QD 1 91 LEU HB2 . . 4.320 3.103 2.255 3.810 . 0 0 "[ . 1 . 2]" 2 931 1 83 ARG HB2 1 85 PHE HZ . . 5.020 3.331 2.210 4.797 . 0 0 "[ . 1 . 2]" 2 932 1 75 PRO QD 1 86 SER HA . . 4.280 3.911 3.092 4.277 . 0 0 "[ . 1 . 2]" 2 933 1 91 LEU HB2 1 91 LEU MD1 . . 3.500 2.268 2.075 2.392 . 0 0 "[ . 1 . 2]" 2 934 1 23 CYS HB2 1 40 HIS HE1 . . 4.030 2.521 2.065 3.104 . 0 0 "[ . 1 . 2]" 2 935 1 23 CYS HB3 1 40 HIS HE1 . . 4.710 3.801 2.932 4.600 . 0 0 "[ . 1 . 2]" 2 936 1 20 TYR QD 1 40 HIS HE1 . . 4.630 3.281 2.584 4.444 . 0 0 "[ . 1 . 2]" 2 937 1 50 TRP HD1 1 70 HIS HE1 . . 4.680 3.690 2.725 4.669 . 0 0 "[ . 1 . 2]" 2 938 1 94 HIS HD2 1 98 HIS HD2 . . 4.300 3.277 2.309 4.177 . 0 0 "[ . 1 . 2]" 2 939 1 55 TRP HD1 1 66 HIS HE1 . . 3.950 3.658 2.997 3.934 . 0 0 "[ . 1 . 2]" 2 940 1 30 SER HA 1 33 LEU HB2 . . 4.530 3.461 2.789 4.094 . 0 0 "[ . 1 . 2]" 2 941 1 30 SER HA 1 33 LEU HB3 . . 3.940 2.881 2.378 3.438 . 0 0 "[ . 1 . 2]" 2 942 1 46 TYR QD 1 60 SER HA . . 4.150 3.167 2.375 3.692 . 0 0 "[ . 1 . 2]" 2 943 1 76 PHE QE 1 88 SER HB3 . . 4.870 3.560 2.164 4.628 . 0 0 "[ . 1 . 2]" 2 944 1 76 PHE HZ 1 88 SER HB3 . . 5.140 3.603 2.061 4.604 . 0 0 "[ . 1 . 2]" 2 945 1 76 PHE QE 1 88 SER HB2 . . 4.870 3.374 2.021 4.812 . 0 0 "[ . 1 . 2]" 2 946 1 76 PHE HZ 1 88 SER HB2 . . 5.140 3.559 2.141 4.792 . 0 0 "[ . 1 . 2]" 2 947 1 7 GLY QA 1 8 PRO QD . . 2.750 1.910 1.844 2.139 . 0 0 "[ . 1 . 2]" 2 948 1 10 LEU H 1 10 LEU QB . . 3.360 3.008 2.469 3.331 . 0 0 "[ . 1 . 2]" 2 949 1 10 LEU HA 1 10 LEU QD . . 3.500 2.998 2.144 3.429 . 0 0 "[ . 1 . 2]" 2 950 1 11 GLU H 1 11 GLU QB . . 3.320 2.951 2.360 3.308 . 0 0 "[ . 1 . 2]" 2 951 1 11 GLU H 1 11 GLU QG . . 3.900 2.945 2.042 4.027 0.127 13 0 "[ . 1 . 2]" 2 952 1 12 LYS H 1 12 LYS QB . . 3.670 2.721 2.215 3.282 . 0 0 "[ . 1 . 2]" 2 953 1 12 LYS HA 1 12 LYS QG . . 3.630 2.634 2.144 3.343 . 0 0 "[ . 1 . 2]" 2 954 1 12 LYS QB 1 13 ARG H . . 4.280 2.914 2.057 3.732 . 0 0 "[ . 1 . 2]" 2 955 1 13 ARG HA 1 13 ARG QG . . 3.370 2.720 2.176 3.344 . 0 0 "[ . 1 . 2]" 2 956 1 13 ARG QB 1 13 ARG QD . . 3.300 2.248 2.060 2.584 . 0 0 "[ . 1 . 2]" 2 957 1 14 ARG HA 1 14 ARG QG . . 3.390 2.791 2.147 3.421 0.031 9 0 "[ . 1 . 2]" 2 958 1 14 ARG QB 1 14 ARG QD . . 3.330 2.214 2.048 2.538 . 0 0 "[ . 1 . 2]" 2 959 1 14 ARG QG 1 15 ILE H . . 4.190 3.398 1.896 4.185 . 0 0 "[ . 1 . 2]" 2 960 1 15 ILE H 1 15 ILE QG . . 3.530 2.874 2.159 3.354 . 0 0 "[ . 1 . 2]" 2 961 1 15 ILE HA 1 15 ILE QG . . 3.740 2.615 2.341 2.925 . 0 0 "[ . 1 . 2]" 2 962 1 15 ILE QG 1 15 ILE MG . . 3.170 2.283 2.097 2.442 . 0 0 "[ . 1 . 2]" 2 963 1 15 ILE QG 1 16 HIS H . . 4.750 4.203 3.839 4.586 . 0 0 "[ . 1 . 2]" 2 964 1 16 HIS H 1 16 HIS QB . . 3.460 2.610 2.256 2.980 . 0 0 "[ . 1 . 2]" 2 965 1 16 HIS H 1 26 VAL QG . . 4.590 3.692 2.202 4.571 . 0 0 "[ . 1 . 2]" 2 966 1 16 HIS QB 1 17 TYR H . . 4.050 3.350 2.856 3.763 . 0 0 "[ . 1 . 2]" 2 967 1 16 HIS QB 1 27 TYR H . . 4.140 3.197 2.686 3.704 . 0 0 "[ . 1 . 2]" 2 968 1 16 HIS QB 1 27 TYR HB2 . . 4.340 3.551 2.971 4.304 . 0 0 "[ . 1 . 2]" 2 969 1 16 HIS QB 1 33 LEU MD1 . . 4.320 3.211 2.525 3.872 . 0 0 "[ . 1 . 2]" 2 970 1 16 HIS QB 1 33 LEU MD2 . . 3.080 2.071 1.765 2.472 . 0 0 "[ . 1 . 2]" 2 971 1 16 HIS HE1 1 30 SER QB . . 4.000 3.022 2.516 3.797 . 0 0 "[ . 1 . 2]" 2 972 1 17 TYR H 1 17 TYR QB . . 3.460 2.510 2.183 2.712 . 0 0 "[ . 1 . 2]" 2 973 1 17 TYR HA 1 26 VAL QG . . 3.660 2.187 1.805 3.231 . 0 0 "[ . 1 . 2]" 2 974 1 17 TYR QB 1 18 CYS H . . 3.790 3.271 2.848 3.621 . 0 0 "[ . 1 . 2]" 2 975 1 17 TYR QD 1 26 VAL QG . . 3.640 2.317 1.831 3.238 . 0 0 "[ . 1 . 2]" 2 976 1 17 TYR QE 1 26 VAL QG . . 3.950 3.141 2.332 3.903 . 0 0 "[ . 1 . 2]" 2 977 1 18 CYS H 1 26 VAL QG . . 4.580 3.092 1.981 4.392 . 0 0 "[ . 1 . 2]" 2 978 1 20 TYR HA 1 21 PRO QD . . 2.840 1.969 1.928 1.983 . 0 0 "[ . 1 . 2]" 2 979 1 20 TYR QB 1 23 CYS H . . 4.430 3.393 3.024 4.347 . 0 0 "[ . 1 . 2]" 2 980 1 20 TYR QB 1 23 CYS HB2 . . 3.940 2.836 1.991 3.738 . 0 0 "[ . 1 . 2]" 2 981 1 20 TYR QB 1 23 CYS HB3 . . 3.850 2.171 1.994 2.473 . 0 0 "[ . 1 . 2]" 2 982 1 20 TYR QB 1 40 HIS HE1 . . 4.780 3.679 3.138 4.241 . 0 0 "[ . 1 . 2]" 2 983 1 20 TYR QD 1 21 PRO QD . . 4.090 2.768 2.563 2.966 . 0 0 "[ . 1 . 2]" 2 984 1 20 TYR QE 1 21 PRO QD . . 4.720 3.405 3.295 3.609 . 0 0 "[ . 1 . 2]" 2 985 1 21 PRO HA 1 22 GLY QA . . 4.710 3.930 3.900 4.042 . 0 0 "[ . 1 . 2]" 2 986 1 25 LYS H 1 25 LYS QG . . 3.240 2.849 2.446 3.149 . 0 0 "[ . 1 . 2]" 2 987 1 25 LYS H 1 25 LYS QD . . 4.610 4.234 3.908 4.482 . 0 0 "[ . 1 . 2]" 2 988 1 25 LYS HA 1 25 LYS QG . . 3.660 2.624 2.383 2.812 . 0 0 "[ . 1 . 2]" 2 989 1 25 LYS HA 1 25 LYS QD . . 3.320 2.360 1.979 2.526 . 0 0 "[ . 1 . 2]" 2 990 1 25 LYS HA 1 26 VAL QG . . 4.540 3.278 3.099 3.441 . 0 0 "[ . 1 . 2]" 2 991 1 25 LYS QG 1 26 VAL H . . 5.330 4.321 4.093 4.553 . 0 0 "[ . 1 . 2]" 2 992 1 25 LYS QG 1 36 HIS HE1 . . 3.740 2.706 2.127 3.358 . 0 0 "[ . 1 . 2]" 2 993 1 26 VAL H 1 26 VAL QG . . 3.300 2.307 2.026 2.920 . 0 0 "[ . 1 . 2]" 2 994 1 26 VAL QG 1 27 TYR H . . 3.460 2.757 1.876 3.348 . 0 0 "[ . 1 . 2]" 2 995 1 29 LYS HA 1 29 LYS QD . . 4.140 3.617 2.396 4.114 . 0 0 "[ . 1 . 2]" 2 996 1 29 LYS QD 1 32 HIS H . . 5.340 4.466 3.234 5.341 0.001 17 0 "[ . 1 . 2]" 2 997 1 29 LYS QD 1 32 HIS HE1 . . 4.580 3.268 2.071 4.385 . 0 0 "[ . 1 . 2]" 2 998 1 34 LYS H 1 34 LYS QG . . 3.800 3.067 2.292 3.808 0.008 9 0 "[ . 1 . 2]" 2 999 1 34 LYS HA 1 34 LYS QG . . 3.540 2.311 2.193 2.421 . 0 0 "[ . 1 . 2]" 2 1000 1 35 ALA HA 1 38 ARG QG . . 4.110 2.627 1.945 3.026 . 0 0 "[ . 1 . 2]" 2 1001 1 38 ARG H 1 38 ARG QG . . 3.360 2.146 1.882 2.413 . 0 0 "[ . 1 . 2]" 2 1002 1 38 ARG HA 1 38 ARG QG . . 3.260 2.435 2.274 2.916 . 0 0 "[ . 1 . 2]" 2 1003 1 38 ARG QB 1 38 ARG QD . . 3.420 2.259 2.076 2.685 . 0 0 "[ . 1 . 2]" 2 1004 1 38 ARG QB 1 39 THR H . . 3.830 2.482 2.239 2.769 . 0 0 "[ . 1 . 2]" 2 1005 1 44 LYS QB 1 44 LYS QD . . 3.310 2.208 2.061 2.476 . 0 0 "[ . 1 . 2]" 2 1006 1 44 LYS QB 1 45 PRO HD2 . . 4.700 3.795 3.059 4.205 . 0 0 "[ . 1 . 2]" 2 1007 1 44 LYS QB 1 46 TYR H . . 4.330 3.588 2.823 4.197 . 0 0 "[ . 1 . 2]" 2 1008 1 44 LYS QB 1 56 ARG QB . . 3.470 2.080 1.844 2.373 . 0 0 "[ . 1 . 2]" 2 1009 1 44 LYS QB 1 57 PHE H . . 4.260 2.764 2.157 3.601 . 0 0 "[ . 1 . 2]" 2 1010 1 44 LYS QE 1 44 LYS QG . . 3.110 2.191 2.027 2.621 . 0 0 "[ . 1 . 2]" 2 1011 1 44 LYS QG 1 58 ALA MB . . 3.810 2.588 2.023 3.702 . 0 0 "[ . 1 . 2]" 2 1012 1 44 LYS QE 1 58 ALA MB . . 4.800 3.649 2.385 4.806 0.006 4 0 "[ . 1 . 2]" 2 1013 1 45 PRO QG 1 46 TYR H . . 3.820 2.529 2.003 3.061 . 0 0 "[ . 1 . 2]" 2 1014 1 45 PRO QG 1 46 TYR QD . . 4.230 2.482 1.989 3.086 . 0 0 "[ . 1 . 2]" 2 1015 1 45 PRO QG 1 46 TYR QE . . 4.230 2.834 2.311 3.294 . 0 0 "[ . 1 . 2]" 2 1016 1 47 LYS H 1 47 LYS QB . . 3.190 2.675 2.274 3.020 . 0 0 "[ . 1 . 2]" 2 1017 1 47 LYS H 1 47 LYS QG . . 4.200 3.345 2.097 4.210 0.010 3 0 "[ . 1 . 2]" 2 1018 1 47 LYS HA 1 47 LYS QD . . 4.680 3.799 2.429 4.418 . 0 0 "[ . 1 . 2]" 2 1019 1 47 LYS HA 1 56 ARG QB . . 4.070 3.373 3.066 3.665 . 0 0 "[ . 1 . 2]" 2 1020 1 48 CYS H 1 56 ARG QG . . 4.430 3.510 3.149 3.924 . 0 0 "[ . 1 . 2]" 2 1021 1 50 TRP H 1 50 TRP QB . . 3.240 2.426 2.398 2.437 . 0 0 "[ . 1 . 2]" 2 1022 1 50 TRP H 1 53 CYS QB . . 4.440 3.252 3.009 3.512 . 0 0 "[ . 1 . 2]" 2 1023 1 50 TRP QB 1 53 CYS QB . . 3.440 1.959 1.868 2.110 . 0 0 "[ . 1 . 2]" 2 1024 1 50 TRP QB 1 67 TYR QE . . 4.210 2.934 2.268 3.394 . 0 0 "[ . 1 . 2]" 2 1025 1 50 TRP HD1 1 53 CYS QB . . 3.920 2.626 1.968 3.342 . 0 0 "[ . 1 . 2]" 2 1026 1 51 GLU H 1 51 GLU QB . . 3.090 2.294 2.168 2.544 . 0 0 "[ . 1 . 2]" 2 1027 1 51 GLU QB 1 53 CYS H . . 5.340 4.635 4.320 4.839 . 0 0 "[ . 1 . 2]" 2 1028 1 53 CYS QB 1 70 HIS HE1 . . 3.900 2.861 2.292 3.363 . 0 0 "[ . 1 . 2]" 2 1029 1 55 TRP H 1 55 TRP QB . . 3.090 2.234 2.148 2.304 . 0 0 "[ . 1 . 2]" 2 1030 1 55 TRP HA 1 56 ARG QB . . 5.340 4.279 4.100 4.397 . 0 0 "[ . 1 . 2]" 2 1031 1 55 TRP HA 1 56 ARG QG . . 5.340 3.583 3.314 4.538 . 0 0 "[ . 1 . 2]" 2 1032 1 55 TRP QB 1 56 ARG H . . 3.640 2.537 2.098 3.147 . 0 0 "[ . 1 . 2]" 2 1033 1 55 TRP QB 1 57 PHE HZ . . 4.630 3.452 2.869 3.824 . 0 0 "[ . 1 . 2]" 2 1034 1 55 TRP QB 1 66 HIS HE1 . . 4.630 3.737 3.002 4.590 . 0 0 "[ . 1 . 2]" 2 1035 1 56 ARG H 1 56 ARG QB . . 3.620 2.721 2.490 2.910 . 0 0 "[ . 1 . 2]" 2 1036 1 56 ARG HA 1 56 ARG QG . . 3.720 2.429 2.267 2.558 . 0 0 "[ . 1 . 2]" 2 1037 1 56 ARG QB 1 56 ARG QD . . 3.260 2.168 2.071 2.489 . 0 0 "[ . 1 . 2]" 2 1038 1 56 ARG QB 1 57 PHE H . . 3.420 2.344 2.025 2.692 . 0 0 "[ . 1 . 2]" 2 1039 1 56 ARG QG 1 57 PHE H . . 5.340 3.810 3.463 4.074 . 0 0 "[ . 1 . 2]" 2 1040 1 57 PHE HB3 1 62 GLU QG . . 4.230 3.648 2.789 4.234 0.004 15 0 "[ . 1 . 2]" 2 1041 1 59 ARG H 1 62 GLU QG . . 4.350 3.192 2.333 4.047 . 0 0 "[ . 1 . 2]" 2 1042 1 59 ARG HB2 1 59 ARG QD . . 3.360 2.610 2.162 3.373 0.013 15 0 "[ . 1 . 2]" 2 1043 1 59 ARG HB2 1 62 GLU QG . . 3.720 2.204 1.854 2.758 . 0 0 "[ . 1 . 2]" 2 1044 1 59 ARG QD 1 62 GLU QG . . 4.400 3.424 2.368 4.408 0.008 15 0 "[ . 1 . 2]" 2 1045 1 62 GLU H 1 62 GLU QG . . 3.250 2.257 1.911 2.728 . 0 0 "[ . 1 . 2]" 2 1046 1 62 GLU HA 1 62 GLU QG . . 3.370 2.652 2.226 2.948 . 0 0 "[ . 1 . 2]" 2 1047 1 62 GLU HA 1 65 ARG QB . . 3.590 3.266 2.952 3.591 0.001 18 0 "[ . 1 . 2]" 2 1048 1 64 THR HB 1 65 ARG QB . . 4.740 3.887 3.739 4.054 . 0 0 "[ . 1 . 2]" 2 1049 1 64 THR MG 1 68 ARG QG . . 4.730 3.016 2.503 3.397 . 0 0 "[ . 1 . 2]" 2 1050 1 65 ARG H 1 65 ARG QB . . 2.820 2.222 2.169 2.248 . 0 0 "[ . 1 . 2]" 2 1051 1 65 ARG H 1 65 ARG QG . . 4.110 3.969 3.890 4.051 . 0 0 "[ . 1 . 2]" 2 1052 1 65 ARG HA 1 65 ARG QG . . 3.450 2.457 2.203 2.979 . 0 0 "[ . 1 . 2]" 2 1053 1 65 ARG HA 1 65 ARG QD . . 4.580 3.461 1.986 4.194 . 0 0 "[ . 1 . 2]" 2 1054 1 65 ARG HA 1 68 ARG QG . . 4.070 2.860 2.107 3.672 . 0 0 "[ . 1 . 2]" 2 1055 1 65 ARG QB 1 65 ARG QD . . 3.250 2.242 2.024 2.588 . 0 0 "[ . 1 . 2]" 2 1056 1 65 ARG QB 1 66 HIS H . . 3.660 2.478 2.289 2.768 . 0 0 "[ . 1 . 2]" 2 1057 1 66 HIS HA 1 69 LYS QG . . 4.440 3.239 2.456 4.295 . 0 0 "[ . 1 . 2]" 2 1058 1 66 HIS HA 1 69 LYS QD . . 4.590 3.239 1.999 4.573 . 0 0 "[ . 1 . 2]" 2 1059 1 68 ARG H 1 68 ARG QG . . 3.450 2.318 1.911 2.586 . 0 0 "[ . 1 . 2]" 2 1060 1 69 LYS H 1 69 LYS QG . . 3.320 2.324 1.887 3.361 0.041 11 0 "[ . 1 . 2]" 2 1061 1 69 LYS H 1 69 LYS QD . . 4.610 3.534 1.986 4.400 . 0 0 "[ . 1 . 2]" 2 1062 1 69 LYS HA 1 69 LYS QG . . 3.350 2.474 2.178 2.952 . 0 0 "[ . 1 . 2]" 2 1063 1 69 LYS HA 1 69 LYS QD . . 4.620 3.521 1.998 4.209 . 0 0 "[ . 1 . 2]" 2 1064 1 69 LYS QG 1 70 HIS H . . 4.820 4.117 3.844 4.465 . 0 0 "[ . 1 . 2]" 2 1065 1 74 LYS HA 1 74 LYS QG . . 3.470 2.548 2.138 3.437 . 0 0 "[ . 1 . 2]" 2 1066 1 74 LYS QE 1 74 LYS QG . . 3.340 2.188 2.077 2.444 . 0 0 "[ . 1 . 2]" 2 1067 1 74 LYS QG 1 75 PRO QD . . 4.890 3.201 1.977 4.358 . 0 0 "[ . 1 . 2]" 2 1068 1 74 LYS QG 1 84 SER QB . . 5.180 2.531 1.937 3.562 . 0 0 "[ . 1 . 2]" 2 1069 1 74 LYS QD 1 75 PRO QD . . 5.210 3.800 1.882 5.232 0.022 13 0 "[ . 1 . 2]" 2 1070 1 74 LYS QD 1 84 SER QB . . 4.150 2.992 1.939 3.893 . 0 0 "[ . 1 . 2]" 2 1071 1 75 PRO QB 1 76 PHE H . . 3.920 3.481 3.144 3.728 . 0 0 "[ . 1 . 2]" 2 1072 1 75 PRO QG 1 76 PHE H . . 4.000 2.818 2.268 3.290 . 0 0 "[ . 1 . 2]" 2 1073 1 75 PRO QG 1 76 PHE QD . . 4.540 2.653 2.070 3.534 . 0 0 "[ . 1 . 2]" 2 1074 1 75 PRO QG 1 76 PHE QE . . 4.550 3.019 2.508 3.530 . 0 0 "[ . 1 . 2]" 2 1075 1 76 PHE H 1 76 PHE QB . . 3.260 2.701 2.423 2.932 . 0 0 "[ . 1 . 2]" 2 1076 1 76 PHE QB 1 85 PHE H . . 4.180 2.904 2.197 3.594 . 0 0 "[ . 1 . 2]" 2 1077 1 76 PHE QB 1 85 PHE HB2 . . 3.700 2.555 2.049 3.155 . 0 0 "[ . 1 . 2]" 2 1078 1 76 PHE QB 1 91 LEU H . . 5.220 4.620 4.202 4.853 . 0 0 "[ . 1 . 2]" 2 1079 1 76 PHE QB 1 91 LEU HB2 . . 4.110 2.811 2.458 3.167 . 0 0 "[ . 1 . 2]" 2 1080 1 76 PHE QB 1 91 LEU MD2 . . 3.430 2.146 1.973 2.604 . 0 0 "[ . 1 . 2]" 2 1081 1 76 PHE QE 1 88 SER QB . . 4.260 2.836 2.012 4.016 . 0 0 "[ . 1 . 2]" 2 1082 1 76 PHE HZ 1 88 SER QB . . 4.530 2.826 2.052 4.170 . 0 0 "[ . 1 . 2]" 2 1083 1 77 GLN HA 1 77 GLN QG . . 3.670 2.450 2.265 2.714 . 0 0 "[ . 1 . 2]" 2 1084 1 77 GLN HA 1 84 SER QB . . 4.450 4.174 3.685 4.470 0.020 20 0 "[ . 1 . 2]" 2 1085 1 77 GLN QG 1 82 ASN HA . . 3.870 2.929 2.222 3.649 . 0 0 "[ . 1 . 2]" 2 1086 1 77 GLN QE 1 82 ASN HA . . 5.050 3.697 2.258 4.830 . 0 0 "[ . 1 . 2]" 2 1087 1 77 GLN QE 1 82 ASN QB . . 4.500 3.162 2.370 3.973 . 0 0 "[ . 1 . 2]" 2 1088 1 78 CYS HB3 1 83 ARG QB . . 4.690 3.514 3.262 3.750 . 0 0 "[ . 1 . 2]" 2 1089 1 79 GLY QA 1 82 ASN H . . 5.080 3.755 3.486 4.164 . 0 0 "[ . 1 . 2]" 2 1090 1 83 ARG H 1 83 ARG QB . . 3.080 2.283 2.131 2.393 . 0 0 "[ . 1 . 2]" 2 1091 1 83 ARG H 1 83 ARG QG . . 3.750 3.208 2.755 3.824 0.074 20 0 "[ . 1 . 2]" 2 1092 1 83 ARG HA 1 83 ARG QG . . 3.620 2.304 2.173 2.670 . 0 0 "[ . 1 . 2]" 2 1093 1 83 ARG HA 1 83 ARG QD . . 4.560 3.958 3.269 4.184 . 0 0 "[ . 1 . 2]" 2 1094 1 83 ARG QB 1 83 ARG QD . . 3.240 2.143 2.030 2.313 . 0 0 "[ . 1 . 2]" 2 1095 1 83 ARG QB 1 84 SER H . . 3.650 2.304 1.975 3.443 . 0 0 "[ . 1 . 2]" 2 1096 1 83 ARG QB 1 85 PHE QE . . 4.060 2.798 2.164 3.489 . 0 0 "[ . 1 . 2]" 2 1097 1 83 ARG QB 1 85 PHE HZ . . 4.350 2.970 2.086 3.603 . 0 0 "[ . 1 . 2]" 2 1098 1 83 ARG QB 1 94 HIS HE1 . . 4.510 4.250 2.961 4.511 0.001 9 0 "[ . 1 . 2]" 2 1099 1 83 ARG QG 1 94 HIS HE1 . . 5.280 4.808 2.533 5.260 . 0 0 "[ . 1 . 2]" 2 1100 1 83 ARG QD 1 85 PHE HZ . . 4.300 3.311 2.236 4.149 . 0 0 "[ . 1 . 2]" 2 1101 1 83 ARG QD 1 94 HIS HE1 . . 3.950 3.570 3.090 3.958 0.008 19 0 "[ . 1 . 2]" 2 1102 1 84 SER H 1 84 SER QB . . 3.510 2.824 2.404 3.167 . 0 0 "[ . 1 . 2]" 2 1103 1 84 SER QB 1 85 PHE H . . 3.460 2.824 2.567 3.383 . 0 0 "[ . 1 . 2]" 2 1104 1 86 SER QB 1 87 ARG H . . 3.990 3.060 2.324 4.025 0.035 11 0 "[ . 1 . 2]" 2 1105 1 87 ARG H 1 87 ARG QB . . 3.340 2.496 2.242 2.878 . 0 0 "[ . 1 . 2]" 2 1106 1 87 ARG H 1 87 ARG QG . . 3.690 2.984 2.311 3.651 . 0 0 "[ . 1 . 2]" 2 1107 1 87 ARG HA 1 87 ARG QG . . 3.580 2.403 2.174 2.980 . 0 0 "[ . 1 . 2]" 2 1108 1 87 ARG QB 1 87 ARG QD . . 3.300 2.218 2.081 2.504 . 0 0 "[ . 1 . 2]" 2 1109 1 87 ARG QB 1 90 HIS H . . 3.170 2.704 2.332 2.932 . 0 0 "[ . 1 . 2]" 2 1110 1 87 ARG QB 1 90 HIS HB2 . . 4.710 2.788 1.975 3.625 . 0 0 "[ . 1 . 2]" 2 1111 1 87 ARG QG 1 90 HIS H . . 5.110 4.764 4.372 5.060 . 0 0 "[ . 1 . 2]" 2 1112 1 87 ARG QD 1 90 HIS HE1 . . 4.770 3.483 2.281 4.753 . 0 0 "[ . 1 . 2]" 2 1113 1 88 SER QB 1 90 HIS H . . 5.340 4.778 4.376 5.263 . 0 0 "[ . 1 . 2]" 2 1114 1 89 ASP QB 1 90 HIS H . . 3.900 2.761 2.439 3.484 . 0 0 "[ . 1 . 2]" 2 1115 1 90 HIS HA 1 93 LEU QB . . 3.600 3.034 2.779 3.435 . 0 0 "[ . 1 . 2]" 2 1116 1 90 HIS HA 1 93 LEU QD . . 4.030 3.568 3.116 4.044 0.014 17 0 "[ . 1 . 2]" 2 1117 1 90 HIS HD2 1 93 LEU QD . . 4.480 3.917 3.248 4.469 . 0 0 "[ . 1 . 2]" 2 1118 1 91 LEU H 1 93 LEU QB . . 5.340 5.075 4.735 5.316 . 0 0 "[ . 1 . 2]" 2 1119 1 91 LEU HG 1 95 MET QG . . 4.130 3.051 2.394 3.651 . 0 0 "[ . 1 . 2]" 2 1120 1 91 LEU MD1 1 95 MET QG . . 3.750 2.867 2.192 3.584 . 0 0 "[ . 1 . 2]" 2 1121 1 92 ALA H 1 93 LEU QB . . 5.170 4.616 4.419 4.794 . 0 0 "[ . 1 . 2]" 2 1122 1 92 ALA HA 1 95 MET QG . . 3.950 2.895 2.203 3.301 . 0 0 "[ . 1 . 2]" 2 1123 1 93 LEU H 1 93 LEU QB . . 2.760 2.169 2.103 2.229 . 0 0 "[ . 1 . 2]" 2 1124 1 93 LEU H 1 93 LEU QD . . 4.060 3.264 1.912 3.720 . 0 0 "[ . 1 . 2]" 2 1125 1 93 LEU HA 1 93 LEU QD . . 3.110 2.527 1.989 3.101 . 0 0 "[ . 1 . 2]" 2 1126 1 93 LEU HA 1 96 LYS QG . . 4.300 2.943 2.181 4.354 0.054 3 0 "[ . 1 . 2]" 2 1127 1 93 LEU HA 1 96 LYS QE . . 4.560 3.874 2.385 4.549 . 0 0 "[ . 1 . 2]" 2 1128 1 93 LEU QB 1 93 LEU QD . . 2.860 1.852 1.771 1.938 . 0 0 "[ . 1 . 2]" 2 1129 1 93 LEU QB 1 94 HIS H . . 3.270 2.652 2.120 3.100 . 0 0 "[ . 1 . 2]" 2 1130 1 93 LEU QB 1 95 MET H . . 5.340 4.799 4.454 4.985 . 0 0 "[ . 1 . 2]" 2 1131 1 93 LEU QD 1 94 HIS H . . 4.540 3.893 2.903 4.230 . 0 0 "[ . 1 . 2]" 2 1132 1 94 HIS HA 1 97 ARG QB . . 4.350 3.277 2.190 3.956 . 0 0 "[ . 1 . 2]" 2 1133 1 95 MET H 1 95 MET QG . . 3.240 2.435 2.079 2.736 . 0 0 "[ . 1 . 2]" 2 1134 1 95 MET H 1 96 LYS QG . . 5.340 4.322 3.896 4.900 . 0 0 "[ . 1 . 2]" 2 1135 1 95 MET HA 1 95 MET QG . . 3.700 2.653 2.204 3.027 . 0 0 "[ . 1 . 2]" 2 1136 1 95 MET QG 1 96 LYS H . . 5.040 4.160 4.011 4.330 . 0 0 "[ . 1 . 2]" 2 1137 1 96 LYS H 1 96 LYS QB . . 2.980 2.507 2.347 2.649 . 0 0 "[ . 1 . 2]" 2 1138 1 96 LYS H 1 96 LYS QG . . 3.070 2.128 1.884 2.468 . 0 0 "[ . 1 . 2]" 2 1139 1 96 LYS H 1 96 LYS QE . . 5.340 4.356 2.797 4.906 . 0 0 "[ . 1 . 2]" 2 1140 1 96 LYS HA 1 96 LYS QG . . 3.390 2.859 2.250 3.372 . 0 0 "[ . 1 . 2]" 2 1141 1 96 LYS HA 1 96 LYS QE . . 5.340 4.366 1.950 5.371 0.031 3 0 "[ . 1 . 2]" 2 1142 1 96 LYS HA 1 99 GLN QB . . 4.170 3.212 2.159 4.170 0.000 7 0 "[ . 1 . 2]" 2 1143 1 96 LYS QB 1 96 LYS QD . . 3.470 2.165 2.010 2.435 . 0 0 "[ . 1 . 2]" 2 1144 1 96 LYS QB 1 97 ARG H . . 3.620 2.851 2.349 3.605 . 0 0 "[ . 1 . 2]" 2 1145 1 96 LYS QG 1 97 ARG H . . 5.160 3.395 1.879 4.249 . 0 0 "[ . 1 . 2]" 2 1146 1 97 ARG H 1 97 ARG QB . . 2.860 2.188 2.126 2.254 . 0 0 "[ . 1 . 2]" 2 1147 1 97 ARG H 1 97 ARG QG . . 4.190 3.625 2.813 4.058 . 0 0 "[ . 1 . 2]" 2 1148 1 97 ARG HA 1 97 ARG QG . . 3.630 2.502 2.137 2.987 . 0 0 "[ . 1 . 2]" 2 1149 1 97 ARG HA 1 97 ARG QD . . 3.870 2.759 1.981 3.990 0.120 18 0 "[ . 1 . 2]" 2 1150 1 97 ARG QB 1 98 HIS H . . 3.700 2.500 2.249 2.932 . 0 0 "[ . 1 . 2]" 2 1151 1 99 GLN QB 1 100 ASN H . . 3.950 3.150 2.081 3.983 0.033 5 0 "[ . 1 . 2]" 2 1152 1 100 ASN H 1 100 ASN QB . . 3.610 2.501 2.150 3.017 . 0 0 "[ . 1 . 2]" 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 8 _Distance_constraint_stats_list.Viol_count 117 _Distance_constraint_stats_list.Viol_total 1281.601 _Distance_constraint_stats_list.Viol_max 1.256 _Distance_constraint_stats_list.Viol_rms 0.3943 _Distance_constraint_stats_list.Viol_average_all_restraints 0.4005 _Distance_constraint_stats_list.Viol_average_violations_only 0.5477 _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 18 CYS 8.968 1.227 14 8 "[*- ** * * * +. 2]" 1 21 PRO 23.101 1.256 7 20 [******+***********-*] 1 22 GLY 23.101 1.256 7 20 [******+***********-*] 1 23 CYS 10.590 0.634 18 16 "[******-* *** *.**+ *]" 1 24 THR 19.559 1.227 14 16 "[******-* *** +.*** *]" 1 48 CYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 49 THR 0.002 0.002 18 0 "[ . 1 . 2]" 1 50 TRP 0.002 0.002 18 0 "[ . 1 . 2]" 1 51 GLU 8.854 0.558 9 6 "[ . * +1 ** -*]" 1 52 GLY 8.854 0.558 9 6 "[ . * +1 ** -*]" 1 78 CYS 11.430 0.619 17 20 [*-**************+***] 1 79 GLY 11.430 0.619 17 20 [*-**************+***] 1 98 HIS 1.134 0.071 18 0 "[ . 1 . 2]" 1 99 GLN 1.134 0.071 18 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 78 CYS H 1 79 GLY H . . 4.000 4.571 4.529 4.619 0.619 17 20 [*-**************+***] 3 2 1 21 PRO QG 1 22 GLY H . . 3.500 4.655 4.255 4.756 1.256 7 20 [******+***********-*] 3 3 1 98 HIS HA 1 99 GLN H . . 3.500 3.557 3.510 3.571 0.071 18 0 "[ . 1 . 2]" 3 4 1 51 GLU H 1 52 GLY H . . 4.000 4.443 4.292 4.558 0.558 9 6 "[ . * +1 ** -*]" 3 5 1 18 CYS QB 1 24 THR HA . . 4.000 4.434 3.882 5.227 1.227 14 8 "[*- ** * * * +. 2]" 3 6 1 23 CYS H 1 24 THR H . . 4.000 4.530 4.074 4.634 0.634 18 16 "[******-* *** *.**+ *]" 3 7 1 48 CYS HB3 1 50 TRP H . . 4.500 3.370 2.967 3.686 . 0 0 "[ . 1 . 2]" 3 8 1 49 THR HA 1 50 TRP H . . 2.800 2.754 2.702 2.802 0.002 18 0 "[ . 1 . 2]" 3 stop_ save_
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