NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
508348 | 2eou | 10158 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2eou 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 12 _Distance_constraint_stats_list.Viol_count 16 _Distance_constraint_stats_list.Viol_total 0.223 _Distance_constraint_stats_list.Viol_max 0.003 _Distance_constraint_stats_list.Viol_rms 0.0003 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0000 _Distance_constraint_stats_list.Viol_average_violations_only 0.0007 _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 15 CYS 0.009 0.003 17 0 "[ . 1 . 2]" 1 18 CYS 0.002 0.001 19 0 "[ . 1 . 2]" 1 31 HIS 0.002 0.001 19 0 "[ . 1 . 2]" 1 35 HIS 0.001 0.000 2 0 "[ . 1 . 2]" 2 1 ZN 0.009 0.003 17 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 15 CYS SG 2 1 ZN ZN . 2.190 2.390 2.381 2.353 2.392 0.002 15 0 "[ . 1 . 2]" 1 2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.253 3.247 3.283 0.003 17 0 "[ . 1 . 2]" 1 3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.306 2.214 2.377 . 0 0 "[ . 1 . 2]" 1 4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.460 3.340 3.510 . 0 0 "[ . 1 . 2]" 1 5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.028 1.904 2.099 . 0 0 "[ . 1 . 2]" 1 6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.913 1.900 1.954 0.000 2 0 "[ . 1 . 2]" 1 7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.842 3.619 3.958 . 0 0 "[ . 1 . 2]" 1 8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.401 3.320 3.720 0.000 14 0 "[ . 1 . 2]" 1 9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.550 3.421 3.697 . 0 0 "[ . 1 . 2]" 1 10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.327 3.319 3.350 0.001 19 0 "[ . 1 . 2]" 1 11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.676 3.499 3.720 0.000 19 0 "[ . 1 . 2]" 1 12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.229 3.054 3.383 . 0 0 "[ . 1 . 2]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 713 _Distance_constraint_stats_list.Viol_count 151 _Distance_constraint_stats_list.Viol_total 11.953 _Distance_constraint_stats_list.Viol_max 0.034 _Distance_constraint_stats_list.Viol_rms 0.0007 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0000 _Distance_constraint_stats_list.Viol_average_violations_only 0.0040 _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 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 9 ALA 0.029 0.029 16 0 "[ . 1 . 2]" 1 10 LYS 0.029 0.029 16 0 "[ . 1 . 2]" 1 11 THR 0.026 0.011 16 0 "[ . 1 . 2]" 1 12 THR 0.112 0.034 15 0 "[ . 1 . 2]" 1 13 SER 0.117 0.023 18 0 "[ . 1 . 2]" 1 14 GLU 0.175 0.023 18 0 "[ . 1 . 2]" 1 15 CYS 0.070 0.014 12 0 "[ . 1 . 2]" 1 16 GLN 0.015 0.004 13 0 "[ . 1 . 2]" 1 17 GLU 0.015 0.003 12 0 "[ . 1 . 2]" 1 18 CYS 0.004 0.002 18 0 "[ . 1 . 2]" 1 19 GLY 0.024 0.004 13 0 "[ . 1 . 2]" 1 20 LYS 0.003 0.001 19 0 "[ . 1 . 2]" 1 21 ILE 0.021 0.004 13 0 "[ . 1 . 2]" 1 22 PHE 0.088 0.020 14 0 "[ . 1 . 2]" 1 23 ARG 0.038 0.020 19 0 "[ . 1 . 2]" 1 24 HIS 0.054 0.025 20 0 "[ . 1 . 2]" 1 25 SER 0.040 0.020 14 0 "[ . 1 . 2]" 1 26 SER 0.048 0.025 20 0 "[ . 1 . 2]" 1 27 LEU 0.041 0.014 20 0 "[ . 1 . 2]" 1 28 LEU 0.016 0.005 12 0 "[ . 1 . 2]" 1 29 ILE 0.017 0.004 12 0 "[ . 1 . 2]" 1 30 GLU 0.015 0.004 14 0 "[ . 1 . 2]" 1 31 HIS 0.020 0.004 14 0 "[ . 1 . 2]" 1 32 GLN 0.008 0.005 12 0 "[ . 1 . 2]" 1 33 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 34 LEU 0.006 0.002 18 0 "[ . 1 . 2]" 1 35 HIS 0.006 0.004 19 0 "[ . 1 . 2]" 1 36 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]" 1 39 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 40 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 41 PRO 0.000 0.000 . 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 36 ALA H 1 37 GLY H . . 4.440 3.726 2.849 4.431 . 0 0 "[ . 1 . 2]" 2 2 1 36 ALA MB 1 37 GLY H . . 4.300 3.065 1.922 3.712 . 0 0 "[ . 1 . 2]" 2 3 1 14 GLU H 1 21 ILE HA . . 4.580 4.270 4.102 4.439 . 0 0 "[ . 1 . 2]" 2 4 1 14 GLU H 1 15 CYS H . . 4.610 4.557 4.488 4.590 . 0 0 "[ . 1 . 2]" 2 5 1 13 SER H 1 14 GLU H . . 4.370 3.803 3.574 4.216 . 0 0 "[ . 1 . 2]" 2 6 1 13 SER HA 1 14 GLU H . . 3.170 2.438 2.204 2.556 . 0 0 "[ . 1 . 2]" 2 7 1 12 THR HB 1 14 GLU H . . 5.070 3.806 3.321 4.618 . 0 0 "[ . 1 . 2]" 2 8 1 14 GLU H 1 14 GLU HB3 . . 3.170 2.331 2.259 2.444 . 0 0 "[ . 1 . 2]" 2 9 1 12 THR MG 1 14 GLU H . . 4.760 4.133 3.500 4.718 . 0 0 "[ . 1 . 2]" 2 10 1 14 GLU H 1 28 LEU MD2 . . 4.490 3.715 3.289 4.098 . 0 0 "[ . 1 . 2]" 2 11 1 14 GLU H 1 21 ILE MG . . 4.920 4.430 4.213 4.671 . 0 0 "[ . 1 . 2]" 2 12 1 35 HIS H 1 36 ALA H . . 3.480 2.755 2.631 3.042 . 0 0 "[ . 1 . 2]" 2 13 1 33 ALA HA 1 35 HIS H . . 4.640 4.233 3.979 4.358 . 0 0 "[ . 1 . 2]" 2 14 1 35 HIS H 1 35 HIS HB3 . . 3.740 3.577 3.568 3.625 . 0 0 "[ . 1 . 2]" 2 15 1 35 HIS H 1 35 HIS HB2 . . 3.320 2.373 2.349 2.479 . 0 0 "[ . 1 . 2]" 2 16 1 34 LEU HB3 1 35 HIS H . . 3.970 3.634 3.577 3.718 . 0 0 "[ . 1 . 2]" 2 17 1 35 HIS H 1 35 HIS HE1 . . 5.500 5.492 5.454 5.504 0.004 19 0 "[ . 1 . 2]" 2 18 1 34 LEU HB2 1 35 HIS H . . 4.270 3.963 3.911 4.067 . 0 0 "[ . 1 . 2]" 2 19 1 17 GLU HG3 1 18 CYS H . . 5.080 4.614 4.153 5.039 . 0 0 "[ . 1 . 2]" 2 20 1 17 GLU H 1 18 CYS H . . 2.990 2.698 2.521 2.844 . 0 0 "[ . 1 . 2]" 2 21 1 18 CYS H 1 20 LYS H . . 4.380 3.810 3.694 3.908 . 0 0 "[ . 1 . 2]" 2 22 1 15 CYS HA 1 18 CYS H . . 5.030 4.604 4.487 4.709 . 0 0 "[ . 1 . 2]" 2 23 1 15 CYS HB3 1 18 CYS H . . 3.520 2.917 2.771 3.012 . 0 0 "[ . 1 . 2]" 2 24 1 18 CYS H 1 18 CYS HB3 . . 3.460 3.078 2.977 3.161 . 0 0 "[ . 1 . 2]" 2 25 1 17 GLU QB 1 18 CYS H . . 3.140 2.405 2.204 2.650 . 0 0 "[ . 1 . 2]" 2 26 1 8 ALA MB 1 9 ALA H . . 4.350 2.858 2.026 3.718 . 0 0 "[ . 1 . 2]" 2 27 1 21 ILE H 1 22 PHE H . . 4.700 4.582 4.532 4.611 . 0 0 "[ . 1 . 2]" 2 28 1 22 PHE H 1 22 PHE QE . . 5.210 5.031 4.894 5.140 . 0 0 "[ . 1 . 2]" 2 29 1 14 GLU HA 1 22 PHE H . . 3.640 2.899 2.780 3.018 . 0 0 "[ . 1 . 2]" 2 30 1 21 ILE HA 1 22 PHE H . . 2.640 2.196 2.159 2.234 . 0 0 "[ . 1 . 2]" 2 31 1 12 THR HB 1 22 PHE H . . 4.550 4.192 3.902 4.500 . 0 0 "[ . 1 . 2]" 2 32 1 13 SER HB3 1 22 PHE H . . 5.200 4.915 4.781 5.016 . 0 0 "[ . 1 . 2]" 2 33 1 22 PHE H 1 22 PHE HB3 . . 4.050 3.801 3.768 3.844 . 0 0 "[ . 1 . 2]" 2 34 1 22 PHE H 1 22 PHE HB2 . . 3.180 2.678 2.622 2.752 . 0 0 "[ . 1 . 2]" 2 35 1 14 GLU HB2 1 22 PHE H . . 4.730 3.944 3.752 4.242 . 0 0 "[ . 1 . 2]" 2 36 1 12 THR MG 1 22 PHE H . . 4.260 2.816 2.467 3.148 . 0 0 "[ . 1 . 2]" 2 37 1 21 ILE HG13 1 22 PHE H . . 4.370 4.243 4.140 4.351 . 0 0 "[ . 1 . 2]" 2 38 1 21 ILE MG 1 22 PHE H . . 3.110 2.296 2.168 2.472 . 0 0 "[ . 1 . 2]" 2 39 1 11 THR HA 1 12 THR H . . 3.440 2.751 2.141 3.451 0.011 16 0 "[ . 1 . 2]" 2 40 1 11 THR HB 1 12 THR H . . 4.450 4.107 3.419 4.451 0.001 4 0 "[ . 1 . 2]" 2 41 1 12 THR H 1 12 THR MG . . 3.980 3.870 3.655 4.014 0.034 15 0 "[ . 1 . 2]" 2 42 1 15 CYS H 1 16 GLN H . . 5.400 4.295 4.043 4.379 . 0 0 "[ . 1 . 2]" 2 43 1 16 GLN H 1 18 CYS H . . 5.310 4.672 4.445 4.957 . 0 0 "[ . 1 . 2]" 2 44 1 15 CYS HA 1 16 GLN H . . 3.140 2.174 2.148 2.276 . 0 0 "[ . 1 . 2]" 2 45 1 15 CYS HB3 1 16 GLN H . . 5.110 4.301 4.254 4.389 . 0 0 "[ . 1 . 2]" 2 46 1 16 GLN H 1 16 GLN QG . . 3.960 2.061 1.933 2.683 . 0 0 "[ . 1 . 2]" 2 47 1 16 GLN H 1 17 GLU QB . . 5.090 4.611 4.378 4.868 . 0 0 "[ . 1 . 2]" 2 48 1 15 CYS HB2 1 16 GLN H . . 4.880 4.526 4.477 4.632 . 0 0 "[ . 1 . 2]" 2 49 1 35 HIS HB3 1 36 ALA H . . 4.550 3.395 3.095 4.465 . 0 0 "[ . 1 . 2]" 2 50 1 35 HIS HB2 1 36 ALA H . . 4.320 2.569 2.300 4.142 . 0 0 "[ . 1 . 2]" 2 51 1 34 LEU HA 1 36 ALA H . . 5.050 4.644 3.467 5.018 . 0 0 "[ . 1 . 2]" 2 52 1 24 HIS H 1 24 HIS HB3 . . 3.460 3.289 3.208 3.468 0.008 19 0 "[ . 1 . 2]" 2 53 1 24 HIS H 1 27 LEU HB2 . . 3.760 2.991 2.786 3.132 . 0 0 "[ . 1 . 2]" 2 54 1 24 HIS H 1 27 LEU HB3 . . 4.770 4.466 4.186 4.633 . 0 0 "[ . 1 . 2]" 2 55 1 23 ARG QB 1 24 HIS H . . 3.860 1.943 1.890 2.144 . 0 0 "[ . 1 . 2]" 2 56 1 20 LYS H 1 20 LYS HB2 . . 3.130 2.563 2.466 2.622 . 0 0 "[ . 1 . 2]" 2 57 1 20 LYS H 1 28 LEU MD1 . . 5.500 4.661 4.514 4.843 . 0 0 "[ . 1 . 2]" 2 58 1 14 GLU HG2 1 19 GLY H . . 4.620 4.421 4.112 4.553 . 0 0 "[ . 1 . 2]" 2 59 1 15 CYS H 1 19 GLY H . . 4.540 4.032 3.954 4.093 . 0 0 "[ . 1 . 2]" 2 60 1 17 GLU H 1 19 GLY H . . 3.900 3.890 3.830 3.903 0.003 12 0 "[ . 1 . 2]" 2 61 1 18 CYS H 1 19 GLY H . . 2.740 2.046 1.979 2.114 . 0 0 "[ . 1 . 2]" 2 62 1 19 GLY H 1 20 LYS H . . 3.480 2.095 2.027 2.159 . 0 0 "[ . 1 . 2]" 2 63 1 15 CYS HA 1 19 GLY H . . 5.170 4.558 4.507 4.608 . 0 0 "[ . 1 . 2]" 2 64 1 19 GLY H 1 19 GLY HA2 . . 2.760 2.443 2.430 2.454 . 0 0 "[ . 1 . 2]" 2 65 1 15 CYS HB3 1 19 GLY H . . 3.490 2.338 2.207 2.469 . 0 0 "[ . 1 . 2]" 2 66 1 17 GLU QB 1 19 GLY H . . 4.480 4.184 4.044 4.389 . 0 0 "[ . 1 . 2]" 2 67 1 19 GLY H 1 20 LYS HB2 . . 4.740 3.934 3.873 4.020 . 0 0 "[ . 1 . 2]" 2 68 1 28 LEU H 1 29 ILE H . . 3.050 2.579 2.518 2.620 . 0 0 "[ . 1 . 2]" 2 69 1 28 LEU H 1 30 GLU H . . 4.430 4.285 4.140 4.358 . 0 0 "[ . 1 . 2]" 2 70 1 25 SER HA 1 28 LEU H . . 3.580 3.432 3.348 3.484 . 0 0 "[ . 1 . 2]" 2 71 1 13 SER HB3 1 28 LEU H . . 4.710 4.317 4.112 4.507 . 0 0 "[ . 1 . 2]" 2 72 1 13 SER HB2 1 28 LEU H . . 5.010 4.012 3.893 4.156 . 0 0 "[ . 1 . 2]" 2 73 1 22 PHE HB3 1 28 LEU H . . 3.960 2.958 2.888 3.037 . 0 0 "[ . 1 . 2]" 2 74 1 22 PHE HB2 1 28 LEU H . . 4.280 3.217 3.005 3.416 . 0 0 "[ . 1 . 2]" 2 75 1 28 LEU H 1 28 LEU HB3 . . 2.880 2.263 2.228 2.274 . 0 0 "[ . 1 . 2]" 2 76 1 27 LEU HB3 1 28 LEU H . . 3.740 3.211 3.111 3.364 . 0 0 "[ . 1 . 2]" 2 77 1 28 LEU H 1 28 LEU HG . . 4.290 4.282 4.243 4.293 0.003 14 0 "[ . 1 . 2]" 2 78 1 28 LEU H 1 28 LEU HB2 . . 3.030 2.790 2.772 2.834 . 0 0 "[ . 1 . 2]" 2 79 1 28 LEU H 1 28 LEU MD1 . . 4.750 4.239 4.179 4.284 . 0 0 "[ . 1 . 2]" 2 80 1 28 LEU H 1 28 LEU MD2 . . 5.060 4.138 4.112 4.181 . 0 0 "[ . 1 . 2]" 2 81 1 22 PHE HB2 1 27 LEU H . . 5.500 5.315 5.036 5.488 . 0 0 "[ . 1 . 2]" 2 82 1 27 LEU H 1 29 ILE H . . 4.200 4.131 3.973 4.199 . 0 0 "[ . 1 . 2]" 2 83 1 27 LEU H 1 27 LEU MD2 . . 3.800 3.755 3.658 3.814 0.014 20 0 "[ . 1 . 2]" 2 84 1 31 HIS HB3 1 33 ALA H . . 5.320 5.120 4.989 5.226 . 0 0 "[ . 1 . 2]" 2 85 1 24 HIS HB2 1 27 LEU H . . 4.200 3.934 3.742 4.016 . 0 0 "[ . 1 . 2]" 2 86 1 27 LEU H 1 27 LEU HB2 . . 3.010 2.316 2.262 2.374 . 0 0 "[ . 1 . 2]" 2 87 1 27 LEU H 1 27 LEU HG . . 2.950 2.627 2.521 2.715 . 0 0 "[ . 1 . 2]" 2 88 1 27 LEU H 1 27 LEU MD1 . . 3.890 3.589 3.467 3.724 . 0 0 "[ . 1 . 2]" 2 89 1 33 ALA H 1 34 LEU H . . 3.260 2.890 2.791 2.937 . 0 0 "[ . 1 . 2]" 2 90 1 30 GLU HA 1 33 ALA H . . 4.220 3.760 3.683 3.880 . 0 0 "[ . 1 . 2]" 2 91 1 32 GLN HG3 1 33 ALA H . . 4.730 4.498 4.335 4.677 . 0 0 "[ . 1 . 2]" 2 92 1 32 GLN HB2 1 33 ALA H . . 3.890 2.641 2.555 2.854 . 0 0 "[ . 1 . 2]" 2 93 1 32 GLN HB3 1 33 ALA H . . 4.120 3.474 3.329 3.593 . 0 0 "[ . 1 . 2]" 2 94 1 14 GLU HA 1 21 ILE H . . 5.030 4.361 4.222 4.479 . 0 0 "[ . 1 . 2]" 2 95 1 21 ILE H 1 21 ILE HB . . 2.760 2.495 2.454 2.541 . 0 0 "[ . 1 . 2]" 2 96 1 9 ALA MB 1 10 LYS H . . 4.810 2.911 2.128 3.714 . 0 0 "[ . 1 . 2]" 2 97 1 20 LYS HB3 1 21 ILE H . . 4.150 4.087 4.012 4.150 . 0 0 "[ . 1 . 2]" 2 98 1 21 ILE H 1 21 ILE HG13 . . 3.380 3.160 3.091 3.247 . 0 0 "[ . 1 . 2]" 2 99 1 21 ILE H 1 21 ILE MD . . 3.430 1.893 1.784 2.047 . 0 0 "[ . 1 . 2]" 2 100 1 38 GLU H 1 38 GLU HG2 . . 5.500 3.386 1.940 4.473 . 0 0 "[ . 1 . 2]" 2 101 1 38 GLU H 1 38 GLU HG3 . . 5.500 3.687 1.969 4.715 . 0 0 "[ . 1 . 2]" 2 102 1 16 GLN H 1 17 GLU H . . 3.530 2.603 2.531 2.790 . 0 0 "[ . 1 . 2]" 2 103 1 17 GLU H 1 18 CYS HA . . 5.500 5.246 5.150 5.321 . 0 0 "[ . 1 . 2]" 2 104 1 15 CYS HA 1 17 GLU H . . 3.970 3.363 3.233 3.431 . 0 0 "[ . 1 . 2]" 2 105 1 15 CYS HB3 1 17 GLU H . . 4.410 3.834 3.757 3.882 . 0 0 "[ . 1 . 2]" 2 106 1 15 CYS HB2 1 17 GLU H . . 4.810 4.631 4.577 4.694 . 0 0 "[ . 1 . 2]" 2 107 1 16 GLN QG 1 17 GLU H . . 4.400 2.564 2.374 2.670 . 0 0 "[ . 1 . 2]" 2 108 1 16 GLN HB3 1 17 GLU H . . 4.430 4.229 4.174 4.285 . 0 0 "[ . 1 . 2]" 2 109 1 17 GLU H 1 17 GLU HG2 . . 4.040 2.989 2.140 3.864 . 0 0 "[ . 1 . 2]" 2 110 1 17 GLU H 1 17 GLU HG3 . . 4.040 3.150 2.211 3.982 . 0 0 "[ . 1 . 2]" 2 111 1 17 GLU H 1 17 GLU QB . . 2.800 2.348 2.175 2.477 . 0 0 "[ . 1 . 2]" 2 112 1 17 GLU H 1 35 HIS HD2 . . 5.280 5.169 5.038 5.281 0.001 14 0 "[ . 1 . 2]" 2 113 1 15 CYS HA 1 32 GLN HE21 . . 4.810 3.664 3.181 4.114 . 0 0 "[ . 1 . 2]" 2 114 1 15 CYS HA 1 32 GLN HE22 . . 5.250 4.953 4.351 5.252 0.002 19 0 "[ . 1 . 2]" 2 115 1 29 ILE HA 1 32 GLN HE21 . . 5.500 5.056 4.409 5.478 . 0 0 "[ . 1 . 2]" 2 116 1 29 ILE HA 1 32 GLN HE22 . . 5.500 5.145 4.639 5.451 . 0 0 "[ . 1 . 2]" 2 117 1 32 GLN HE21 1 32 GLN HG2 . . 3.440 2.502 2.124 2.939 . 0 0 "[ . 1 . 2]" 2 118 1 32 GLN HE22 1 32 GLN HG2 . . 4.010 3.595 3.439 3.790 . 0 0 "[ . 1 . 2]" 2 119 1 28 LEU HG 1 32 GLN HE22 . . 4.750 3.725 3.409 3.942 . 0 0 "[ . 1 . 2]" 2 120 1 28 LEU MD1 1 32 GLN HE22 . . 4.500 3.696 3.371 4.098 . 0 0 "[ . 1 . 2]" 2 121 1 28 LEU HG 1 32 GLN HE21 . . 4.490 2.882 2.008 3.777 . 0 0 "[ . 1 . 2]" 2 122 1 29 ILE H 1 32 GLN H . . 5.320 4.770 4.679 4.849 . 0 0 "[ . 1 . 2]" 2 123 1 29 ILE H 1 30 GLU H . . 3.200 2.741 2.653 2.820 . 0 0 "[ . 1 . 2]" 2 124 1 27 LEU HA 1 29 ILE H . . 4.470 4.376 4.295 4.474 0.004 12 0 "[ . 1 . 2]" 2 125 1 26 SER HA 1 29 ILE H . . 4.720 3.308 3.221 3.436 . 0 0 "[ . 1 . 2]" 2 126 1 28 LEU HB3 1 29 ILE H . . 3.140 2.824 2.760 2.889 . 0 0 "[ . 1 . 2]" 2 127 1 29 ILE H 1 29 ILE HB . . 2.810 2.548 2.502 2.595 . 0 0 "[ . 1 . 2]" 2 128 1 29 ILE H 1 29 ILE HG13 . . 3.020 2.082 1.970 2.189 . 0 0 "[ . 1 . 2]" 2 129 1 28 LEU HG 1 29 ILE H . . 3.960 3.504 3.447 3.581 . 0 0 "[ . 1 . 2]" 2 130 1 29 ILE H 1 29 ILE HG12 . . 3.320 3.304 3.233 3.323 0.003 19 0 "[ . 1 . 2]" 2 131 1 29 ILE H 1 29 ILE MG . . 3.780 3.763 3.759 3.765 . 0 0 "[ . 1 . 2]" 2 132 1 30 GLU H 1 31 HIS HB3 . . 4.520 4.468 4.367 4.510 . 0 0 "[ . 1 . 2]" 2 133 1 30 GLU H 1 31 HIS HB2 . . 5.390 5.222 5.140 5.292 . 0 0 "[ . 1 . 2]" 2 134 1 30 GLU H 1 32 GLN H . . 4.600 4.249 4.105 4.369 . 0 0 "[ . 1 . 2]" 2 135 1 30 GLU H 1 30 GLU HG2 . . 3.910 2.602 2.430 2.879 . 0 0 "[ . 1 . 2]" 2 136 1 30 GLU H 1 30 GLU QB . . 2.820 2.316 2.241 2.523 . 0 0 "[ . 1 . 2]" 2 137 1 29 ILE HB 1 30 GLU H . . 3.200 2.597 2.516 2.707 . 0 0 "[ . 1 . 2]" 2 138 1 29 ILE HG13 1 30 GLU H . . 4.410 4.222 4.168 4.284 . 0 0 "[ . 1 . 2]" 2 139 1 28 LEU HG 1 30 GLU H . . 5.500 5.349 5.246 5.431 . 0 0 "[ . 1 . 2]" 2 140 1 30 GLU H 1 33 ALA MB . . 5.500 5.147 5.006 5.319 . 0 0 "[ . 1 . 2]" 2 141 1 29 ILE HB 1 31 HIS H . . 4.950 4.886 4.825 4.945 . 0 0 "[ . 1 . 2]" 2 142 1 31 HIS H 1 32 GLN H . . 3.240 2.635 2.521 2.723 . 0 0 "[ . 1 . 2]" 2 143 1 29 ILE H 1 31 HIS H . . 4.420 4.020 3.936 4.075 . 0 0 "[ . 1 . 2]" 2 144 1 28 LEU H 1 31 HIS H . . 4.820 4.779 4.710 4.822 0.002 20 0 "[ . 1 . 2]" 2 145 1 31 HIS H 1 31 HIS HD2 . . 4.690 4.616 4.506 4.688 . 0 0 "[ . 1 . 2]" 2 146 1 29 ILE HA 1 31 HIS H . . 4.440 4.369 4.183 4.428 . 0 0 "[ . 1 . 2]" 2 147 1 31 HIS H 1 31 HIS HB3 . . 2.810 2.245 2.212 2.268 . 0 0 "[ . 1 . 2]" 2 148 1 31 HIS H 1 31 HIS HB2 . . 2.980 2.889 2.844 2.973 . 0 0 "[ . 1 . 2]" 2 149 1 30 GLU HG3 1 31 HIS H . . 5.200 5.085 4.263 5.204 0.004 14 0 "[ . 1 . 2]" 2 150 1 30 GLU HG2 1 31 HIS H . . 5.200 4.565 4.436 4.711 . 0 0 "[ . 1 . 2]" 2 151 1 28 LEU HG 1 31 HIS H . . 5.500 5.053 4.917 5.174 . 0 0 "[ . 1 . 2]" 2 152 1 31 HIS H 1 33 ALA MB . . 5.500 4.738 4.601 4.863 . 0 0 "[ . 1 . 2]" 2 153 1 28 LEU MD1 1 31 HIS H . . 4.720 4.305 4.071 4.477 . 0 0 "[ . 1 . 2]" 2 154 1 28 LEU HB2 1 31 HIS H . . 5.500 5.473 5.410 5.501 0.001 14 0 "[ . 1 . 2]" 2 155 1 15 CYS H 1 22 PHE H . . 4.860 4.714 4.597 4.837 . 0 0 "[ . 1 . 2]" 2 156 1 15 CYS H 1 16 GLN HA . . 5.500 5.218 5.075 5.311 . 0 0 "[ . 1 . 2]" 2 157 1 15 CYS H 1 19 GLY HA3 . . 5.500 5.464 5.348 5.504 0.004 13 0 "[ . 1 . 2]" 2 158 1 15 CYS H 1 18 CYS H . . 5.500 5.233 5.134 5.307 . 0 0 "[ . 1 . 2]" 2 159 1 15 CYS H 1 20 LYS H . . 4.370 2.682 2.557 2.868 . 0 0 "[ . 1 . 2]" 2 160 1 14 GLU HA 1 15 CYS H . . 2.760 2.223 2.181 2.265 . 0 0 "[ . 1 . 2]" 2 161 1 15 CYS H 1 21 ILE HA . . 3.860 3.518 3.407 3.600 . 0 0 "[ . 1 . 2]" 2 162 1 15 CYS H 1 15 CYS HB3 . . 3.100 2.673 2.627 2.711 . 0 0 "[ . 1 . 2]" 2 163 1 15 CYS H 1 20 LYS HB2 . . 4.780 4.506 4.376 4.621 . 0 0 "[ . 1 . 2]" 2 164 1 15 CYS H 1 20 LYS HB3 . . 4.940 3.594 3.475 3.755 . 0 0 "[ . 1 . 2]" 2 165 1 15 CYS H 1 21 ILE MD . . 4.900 4.743 4.542 4.887 . 0 0 "[ . 1 . 2]" 2 166 1 12 THR H 1 13 SER H . . 5.210 4.514 4.383 4.642 . 0 0 "[ . 1 . 2]" 2 167 1 12 THR HA 1 13 SER H . . 3.020 2.347 2.267 2.424 . 0 0 "[ . 1 . 2]" 2 168 1 13 SER H 1 13 SER HB2 . . 3.830 2.726 2.632 2.816 . 0 0 "[ . 1 . 2]" 2 169 1 13 SER H 1 22 PHE HB2 . . 5.070 4.531 4.274 4.698 . 0 0 "[ . 1 . 2]" 2 170 1 13 SER H 1 14 GLU HB2 . . 5.500 5.398 5.237 5.503 0.003 12 0 "[ . 1 . 2]" 2 171 1 12 THR MG 1 13 SER H . . 4.160 1.981 1.809 2.200 . 0 0 "[ . 1 . 2]" 2 172 1 13 SER H 1 21 ILE MG . . 4.580 4.108 3.900 4.253 . 0 0 "[ . 1 . 2]" 2 173 1 34 LEU H 1 35 HIS HB2 . . 5.160 4.846 4.750 5.066 . 0 0 "[ . 1 . 2]" 2 174 1 32 GLN H 1 34 LEU H . . 4.670 4.380 4.306 4.452 . 0 0 "[ . 1 . 2]" 2 175 1 34 LEU H 1 35 HIS H . . 3.230 2.766 2.699 2.824 . 0 0 "[ . 1 . 2]" 2 176 1 34 LEU H 1 34 LEU HG . . 3.280 2.901 2.813 3.033 . 0 0 "[ . 1 . 2]" 2 177 1 32 GLN H 1 33 ALA H . . 3.320 2.861 2.804 2.931 . 0 0 "[ . 1 . 2]" 2 178 1 31 HIS HD2 1 32 GLN H . . 4.140 3.002 2.799 3.325 . 0 0 "[ . 1 . 2]" 2 179 1 31 HIS HB3 1 32 GLN H . . 3.370 2.631 2.545 2.715 . 0 0 "[ . 1 . 2]" 2 180 1 32 GLN H 1 32 GLN HB2 . . 3.130 2.425 2.318 2.541 . 0 0 "[ . 1 . 2]" 2 181 1 28 LEU HG 1 32 GLN H . . 4.120 3.996 3.879 4.114 . 0 0 "[ . 1 . 2]" 2 182 1 28 LEU MD1 1 32 GLN H . . 4.030 3.193 2.967 3.429 . 0 0 "[ . 1 . 2]" 2 183 1 38 GLU H 1 39 SER H . . 5.360 3.697 2.217 4.582 . 0 0 "[ . 1 . 2]" 2 184 1 34 LEU H 1 34 LEU HB3 . . 3.030 2.203 2.176 2.230 . 0 0 "[ . 1 . 2]" 2 185 1 14 GLU H 1 14 GLU HG3 . . 4.740 4.627 4.584 4.688 . 0 0 "[ . 1 . 2]" 2 186 1 14 GLU HG2 1 15 CYS H . . 3.930 2.782 2.646 3.032 . 0 0 "[ . 1 . 2]" 2 187 1 16 GLN H 1 16 GLN HB3 . . 3.720 2.645 2.544 2.757 . 0 0 "[ . 1 . 2]" 2 188 1 16 GLN HB2 1 17 GLU H . . 4.100 4.036 3.937 4.100 0.000 10 0 "[ . 1 . 2]" 2 189 1 20 LYS HG2 1 21 ILE H . . 4.130 3.715 3.502 3.883 . 0 0 "[ . 1 . 2]" 2 190 1 32 GLN H 1 32 GLN HG3 . . 3.200 2.415 2.111 2.712 . 0 0 "[ . 1 . 2]" 2 191 1 26 SER H 1 27 LEU H . . 4.870 3.232 3.123 3.304 . 0 0 "[ . 1 . 2]" 2 192 1 14 GLU HG3 1 15 CYS H . . 4.200 2.675 2.457 3.054 . 0 0 "[ . 1 . 2]" 2 193 1 12 THR HB 1 13 SER H . . 3.740 3.422 3.152 3.570 . 0 0 "[ . 1 . 2]" 2 194 1 34 LEU H 1 34 LEU MD1 . . 4.180 4.060 3.979 4.160 . 0 0 "[ . 1 . 2]" 2 195 1 31 HIS HA 1 34 LEU MD1 . . 5.500 5.337 5.231 5.467 . 0 0 "[ . 1 . 2]" 2 196 1 12 THR HB 1 21 ILE HG12 . . 4.660 4.202 3.940 4.430 . 0 0 "[ . 1 . 2]" 2 197 1 34 LEU HB2 1 34 LEU MD1 . . 3.350 2.131 2.045 2.217 . 0 0 "[ . 1 . 2]" 2 198 1 12 THR HB 1 21 ILE MG . . 3.190 2.423 2.168 2.625 . 0 0 "[ . 1 . 2]" 2 199 1 16 GLN H 1 28 LEU MD1 . . 4.560 4.129 3.959 4.300 . 0 0 "[ . 1 . 2]" 2 200 1 15 CYS H 1 28 LEU MD1 . . 3.880 3.119 2.924 3.345 . 0 0 "[ . 1 . 2]" 2 201 1 17 GLU H 1 28 LEU MD1 . . 5.500 4.819 4.580 5.014 . 0 0 "[ . 1 . 2]" 2 202 1 22 PHE H 1 28 LEU MD1 . . 5.500 4.902 4.689 5.214 . 0 0 "[ . 1 . 2]" 2 203 1 28 LEU MD1 1 29 ILE H . . 4.860 4.404 4.297 4.492 . 0 0 "[ . 1 . 2]" 2 204 1 28 LEU MD1 1 32 GLN HE21 . . 3.900 2.364 1.953 3.274 . 0 0 "[ . 1 . 2]" 2 205 1 28 LEU MD1 1 31 HIS HD2 . . 3.110 2.350 2.165 2.512 . 0 0 "[ . 1 . 2]" 2 206 1 22 PHE HZ 1 28 LEU MD1 . . 5.040 3.931 3.625 4.249 . 0 0 "[ . 1 . 2]" 2 207 1 14 GLU HA 1 28 LEU MD1 . . 4.430 3.791 3.631 4.021 . 0 0 "[ . 1 . 2]" 2 208 1 15 CYS HA 1 28 LEU MD1 . . 3.110 2.339 2.118 2.558 . 0 0 "[ . 1 . 2]" 2 209 1 28 LEU MD1 1 32 GLN HA . . 3.880 3.843 3.671 3.880 0.000 2 0 "[ . 1 . 2]" 2 210 1 28 LEU HA 1 28 LEU MD1 . . 2.910 2.330 2.086 2.480 . 0 0 "[ . 1 . 2]" 2 211 1 28 LEU MD1 1 32 GLN HG2 . . 3.480 2.519 2.217 2.708 . 0 0 "[ . 1 . 2]" 2 212 1 28 LEU HB3 1 28 LEU MD1 . . 3.510 3.179 3.164 3.196 . 0 0 "[ . 1 . 2]" 2 213 1 15 CYS H 1 19 GLY HA2 . . 5.090 4.031 3.912 4.091 . 0 0 "[ . 1 . 2]" 2 214 1 18 CYS H 1 19 GLY HA3 . . 4.820 4.684 4.606 4.771 . 0 0 "[ . 1 . 2]" 2 215 1 18 CYS H 1 19 GLY HA2 . . 4.330 4.228 4.135 4.332 0.002 18 0 "[ . 1 . 2]" 2 216 1 22 PHE QD 1 27 LEU MD2 . . 3.780 3.146 2.985 3.499 . 0 0 "[ . 1 . 2]" 2 217 1 18 CYS HA 1 19 GLY HA3 . . 5.010 4.527 4.522 4.531 . 0 0 "[ . 1 . 2]" 2 218 1 18 CYS HA 1 19 GLY HA2 . . 5.360 5.132 5.118 5.146 . 0 0 "[ . 1 . 2]" 2 219 1 15 CYS HB3 1 19 GLY HA3 . . 5.120 4.945 4.837 5.048 . 0 0 "[ . 1 . 2]" 2 220 1 14 GLU HG3 1 19 GLY HA3 . . 4.590 4.388 4.224 4.505 . 0 0 "[ . 1 . 2]" 2 221 1 14 GLU HG2 1 19 GLY HA2 . . 4.020 2.999 2.717 3.161 . 0 0 "[ . 1 . 2]" 2 222 1 19 GLY HA3 1 20 LYS HB2 . . 5.450 5.154 5.116 5.192 . 0 0 "[ . 1 . 2]" 2 223 1 27 LEU MD2 1 30 GLU H . . 5.400 5.151 4.927 5.294 . 0 0 "[ . 1 . 2]" 2 224 1 22 PHE HB3 1 27 LEU MD2 . . 4.520 4.184 4.035 4.359 . 0 0 "[ . 1 . 2]" 2 225 1 27 LEU MD2 1 30 GLU HG3 . . 5.460 4.773 4.000 5.046 . 0 0 "[ . 1 . 2]" 2 226 1 27 LEU MD2 1 30 GLU HG2 . . 5.460 5.340 5.025 5.460 0.000 17 0 "[ . 1 . 2]" 2 227 1 27 LEU HB2 1 27 LEU MD2 . . 3.240 3.182 3.175 3.191 . 0 0 "[ . 1 . 2]" 2 228 1 12 THR HA 1 12 THR MG . . 3.070 2.144 2.036 2.308 . 0 0 "[ . 1 . 2]" 2 229 1 12 THR MG 1 23 ARG QD . . 4.800 4.246 3.623 4.563 . 0 0 "[ . 1 . 2]" 2 230 1 36 ALA MB 1 37 GLY HA2 . . 4.840 4.082 3.649 4.478 . 0 0 "[ . 1 . 2]" 2 231 1 36 ALA MB 1 37 GLY HA3 . . 4.840 4.369 3.729 4.838 . 0 0 "[ . 1 . 2]" 2 232 1 24 HIS HE1 1 27 LEU H . . 5.100 3.395 3.208 3.770 . 0 0 "[ . 1 . 2]" 2 233 1 40 GLY HA3 1 41 PRO QD . . 3.500 2.515 1.956 3.398 . 0 0 "[ . 1 . 2]" 2 234 1 21 ILE MG 1 22 PHE HB2 . . 5.120 4.478 4.417 4.586 . 0 0 "[ . 1 . 2]" 2 235 1 21 ILE HA 1 22 PHE HB2 . . 4.600 4.478 4.428 4.530 . 0 0 "[ . 1 . 2]" 2 236 1 22 PHE HB3 1 23 ARG HA . . 5.300 5.105 5.030 5.184 . 0 0 "[ . 1 . 2]" 2 237 1 13 SER HB3 1 22 PHE HB3 . . 5.240 5.014 4.754 5.220 . 0 0 "[ . 1 . 2]" 2 238 1 22 PHE HB2 1 27 LEU HB2 . . 4.040 3.621 3.398 3.767 . 0 0 "[ . 1 . 2]" 2 239 1 22 PHE HB2 1 28 LEU HB3 . . 4.310 3.388 3.290 3.591 . 0 0 "[ . 1 . 2]" 2 240 1 22 PHE HB3 1 27 LEU HB2 . . 3.400 2.150 2.008 2.278 . 0 0 "[ . 1 . 2]" 2 241 1 22 PHE HB3 1 27 LEU HB3 . . 3.700 2.392 2.175 2.535 . 0 0 "[ . 1 . 2]" 2 242 1 22 PHE HB2 1 27 LEU HB3 . . 4.290 3.960 3.672 4.136 . 0 0 "[ . 1 . 2]" 2 243 1 22 PHE HB2 1 28 LEU HB2 . . 3.650 2.301 2.200 2.484 . 0 0 "[ . 1 . 2]" 2 244 1 22 PHE HB2 1 28 LEU MD1 . . 4.500 3.897 3.733 4.161 . 0 0 "[ . 1 . 2]" 2 245 1 22 PHE HB2 1 28 LEU MD2 . . 4.780 3.860 3.702 4.068 . 0 0 "[ . 1 . 2]" 2 246 1 23 ARG QD 1 24 HIS H . . 4.930 4.665 4.445 4.805 . 0 0 "[ . 1 . 2]" 2 247 1 23 ARG QB 1 23 ARG QD . . 3.080 2.282 2.069 2.640 . 0 0 "[ . 1 . 2]" 2 248 1 23 ARG QD 1 27 LEU MD1 . . 4.640 4.411 4.131 4.644 0.004 14 0 "[ . 1 . 2]" 2 249 1 21 ILE MG 1 23 ARG QD . . 5.030 4.889 4.706 5.030 . 0 0 "[ . 1 . 2]" 2 250 1 7 GLY QA 1 8 ALA MB . . 4.910 3.860 3.390 4.194 . 0 0 "[ . 1 . 2]" 2 251 1 36 ALA H 1 36 ALA MB . . 3.220 2.193 2.025 2.758 . 0 0 "[ . 1 . 2]" 2 252 1 35 HIS H 1 36 ALA MB . . 4.660 4.325 4.051 4.481 . 0 0 "[ . 1 . 2]" 2 253 1 9 ALA MB 1 10 LYS HA . . 4.970 4.240 3.668 4.999 0.029 16 0 "[ . 1 . 2]" 2 254 1 20 LYS HB3 1 20 LYS HE2 . . 5.100 4.428 3.865 4.923 . 0 0 "[ . 1 . 2]" 2 255 1 20 LYS HE2 1 22 PHE QE . . 5.440 3.741 2.792 4.551 . 0 0 "[ . 1 . 2]" 2 256 1 20 LYS HE3 1 22 PHE QE . . 5.440 3.856 2.720 4.830 . 0 0 "[ . 1 . 2]" 2 257 1 20 LYS HE2 1 22 PHE HZ . . 5.220 3.736 2.905 4.608 . 0 0 "[ . 1 . 2]" 2 258 1 20 LYS HB3 1 20 LYS HE3 . . 5.100 4.422 3.891 4.987 . 0 0 "[ . 1 . 2]" 2 259 1 22 PHE QD 1 27 LEU HB3 . . 3.220 2.013 1.995 2.054 . 0 0 "[ . 1 . 2]" 2 260 1 22 PHE QE 1 27 LEU HB2 . . 5.300 5.284 5.232 5.300 . 0 0 "[ . 1 . 2]" 2 261 1 27 LEU HB3 1 27 LEU MD2 . . 3.360 2.289 2.197 2.345 . 0 0 "[ . 1 . 2]" 2 262 1 32 GLN H 1 33 ALA MB . . 4.550 4.407 4.330 4.496 . 0 0 "[ . 1 . 2]" 2 263 1 33 ALA MB 1 34 LEU H . . 3.410 2.652 2.552 2.767 . 0 0 "[ . 1 . 2]" 2 264 1 33 ALA H 1 33 ALA MB . . 2.730 2.132 2.036 2.248 . 0 0 "[ . 1 . 2]" 2 265 1 30 GLU HA 1 33 ALA MB . . 3.450 3.036 2.817 3.237 . 0 0 "[ . 1 . 2]" 2 266 1 32 GLN HA 1 33 ALA MB . . 5.070 4.981 4.964 4.991 . 0 0 "[ . 1 . 2]" 2 267 1 13 SER HB3 1 14 GLU H . . 4.570 4.305 3.926 4.414 . 0 0 "[ . 1 . 2]" 2 268 1 13 SER HB2 1 14 GLU H . . 4.380 4.384 4.373 4.403 0.023 18 0 "[ . 1 . 2]" 2 269 1 13 SER HB2 1 22 PHE QD . . 4.190 3.928 3.753 4.082 . 0 0 "[ . 1 . 2]" 2 270 1 12 THR HA 1 13 SER HB2 . . 5.500 5.059 4.910 5.176 . 0 0 "[ . 1 . 2]" 2 271 1 13 SER HB2 1 21 ILE HA . . 5.500 5.347 5.206 5.491 . 0 0 "[ . 1 . 2]" 2 272 1 13 SER HB2 1 25 SER HA . . 4.310 2.821 2.535 3.294 . 0 0 "[ . 1 . 2]" 2 273 1 13 SER HB2 1 22 PHE HB3 . . 4.330 3.690 3.416 3.970 . 0 0 "[ . 1 . 2]" 2 274 1 13 SER HB2 1 22 PHE HB2 . . 3.710 2.409 2.164 2.639 . 0 0 "[ . 1 . 2]" 2 275 1 13 SER HB3 1 22 PHE HB2 . . 4.050 3.671 3.479 3.828 . 0 0 "[ . 1 . 2]" 2 276 1 13 SER HB3 1 28 LEU HB3 . . 3.940 2.775 2.535 2.938 . 0 0 "[ . 1 . 2]" 2 277 1 13 SER HB2 1 28 LEU HB3 . . 4.270 3.313 3.110 3.442 . 0 0 "[ . 1 . 2]" 2 278 1 13 SER HB2 1 28 LEU HG . . 5.500 5.403 5.239 5.501 0.001 14 0 "[ . 1 . 2]" 2 279 1 13 SER HB3 1 28 LEU HG . . 4.560 4.443 4.241 4.560 . 3 0 "[ . 1 . 2]" 2 280 1 13 SER HB3 1 28 LEU HB2 . . 3.580 3.244 3.034 3.431 . 0 0 "[ . 1 . 2]" 2 281 1 13 SER HB2 1 28 LEU HB2 . . 3.810 3.168 3.012 3.298 . 0 0 "[ . 1 . 2]" 2 282 1 13 SER HB3 1 28 LEU MD2 . . 3.120 2.098 1.971 2.270 . 0 0 "[ . 1 . 2]" 2 283 1 13 SER HB2 1 28 LEU MD2 . . 3.530 3.207 2.901 3.359 . 0 0 "[ . 1 . 2]" 2 284 1 15 CYS H 1 21 ILE MG . . 5.500 5.330 5.217 5.419 . 0 0 "[ . 1 . 2]" 2 285 1 29 ILE HA 1 32 GLN H . . 4.070 3.753 3.652 3.822 . 0 0 "[ . 1 . 2]" 2 286 1 21 ILE H 1 21 ILE MG . . 3.890 3.768 3.756 3.776 . 0 0 "[ . 1 . 2]" 2 287 1 29 ILE HA 1 33 ALA H . . 4.990 4.610 4.470 4.777 . 0 0 "[ . 1 . 2]" 2 288 1 28 LEU H 1 29 ILE HA . . 5.230 5.183 5.128 5.227 . 0 0 "[ . 1 . 2]" 2 289 1 14 GLU HA 1 21 ILE MG . . 3.840 3.702 3.570 3.828 . 0 0 "[ . 1 . 2]" 2 290 1 21 ILE HA 1 21 ILE MG . . 2.960 2.414 2.337 2.474 . 0 0 "[ . 1 . 2]" 2 291 1 7 GLY QA 1 21 ILE MG . . 4.590 3.625 2.123 4.590 . 0 0 "[ . 1 . 2]" 2 292 1 13 SER HB2 1 21 ILE MG . . 4.940 4.884 4.774 4.944 0.004 13 0 "[ . 1 . 2]" 2 293 1 28 LEU HA 1 29 ILE HA . . 4.860 4.834 4.805 4.860 0.000 4 0 "[ . 1 . 2]" 2 294 1 29 ILE HA 1 32 GLN HG3 . . 3.780 3.472 3.249 3.721 . 0 0 "[ . 1 . 2]" 2 295 1 29 ILE HA 1 32 GLN HB2 . . 3.410 3.057 2.844 3.232 . 0 0 "[ . 1 . 2]" 2 296 1 29 ILE HA 1 32 GLN HB3 . . 4.900 4.626 4.417 4.772 . 0 0 "[ . 1 . 2]" 2 297 1 28 LEU HB3 1 29 ILE HA . . 4.630 4.511 4.483 4.574 . 0 0 "[ . 1 . 2]" 2 298 1 14 GLU HG3 1 21 ILE MG . . 4.700 4.520 4.404 4.648 . 0 0 "[ . 1 . 2]" 2 299 1 14 GLU HB2 1 21 ILE MG . . 3.770 3.061 2.880 3.154 . 0 0 "[ . 1 . 2]" 2 300 1 29 ILE HA 1 29 ILE HG13 . . 3.230 3.031 2.980 3.104 . 0 0 "[ . 1 . 2]" 2 301 1 28 LEU HG 1 29 ILE HA . . 3.840 3.358 3.286 3.405 . 0 0 "[ . 1 . 2]" 2 302 1 29 ILE HA 1 29 ILE HG12 . . 3.090 2.502 2.426 2.616 . 0 0 "[ . 1 . 2]" 2 303 1 21 ILE HG13 1 21 ILE MG . . 3.320 2.609 2.515 2.692 . 0 0 "[ . 1 . 2]" 2 304 1 29 ILE HA 1 29 ILE MG . . 2.910 2.374 2.293 2.472 . 0 0 "[ . 1 . 2]" 2 305 1 34 LEU H 1 34 LEU HB2 . . 3.640 3.506 3.489 3.520 . 0 0 "[ . 1 . 2]" 2 306 1 31 HIS HA 1 34 LEU HB2 . . 5.140 5.111 5.020 5.141 0.001 13 0 "[ . 1 . 2]" 2 307 1 29 ILE MG 1 30 GLU H . . 3.660 3.414 3.310 3.561 . 0 0 "[ . 1 . 2]" 2 308 1 29 ILE MG 1 30 GLU HA . . 3.730 3.430 3.304 3.615 . 0 0 "[ . 1 . 2]" 2 309 1 29 ILE MG 1 30 GLU QB . . 4.720 4.583 4.480 4.707 . 0 0 "[ . 1 . 2]" 2 310 1 29 ILE HG13 1 29 ILE MG . . 3.220 3.198 3.184 3.203 . 0 0 "[ . 1 . 2]" 2 311 1 29 ILE HG12 1 29 ILE MG . . 3.020 2.414 2.335 2.475 . 0 0 "[ . 1 . 2]" 2 312 1 28 LEU HB2 1 29 ILE H . . 4.310 4.093 4.053 4.130 . 0 0 "[ . 1 . 2]" 2 313 1 22 PHE QD 1 28 LEU HB2 . . 3.290 2.143 2.000 2.328 . 0 0 "[ . 1 . 2]" 2 314 1 28 LEU HB2 1 28 LEU MD1 . . 3.340 2.259 2.150 2.384 . 0 0 "[ . 1 . 2]" 2 315 1 21 ILE HB 1 22 PHE H . . 4.150 4.035 3.962 4.148 . 0 0 "[ . 1 . 2]" 2 316 1 14 GLU HA 1 21 ILE HB . . 5.080 5.022 4.994 5.080 . 0 0 "[ . 1 . 2]" 2 317 1 12 THR HB 1 21 ILE HB . . 5.500 5.399 5.156 5.500 0.000 12 0 "[ . 1 . 2]" 2 318 1 7 GLY QA 1 21 ILE HB . . 5.050 4.389 3.141 5.050 . 0 0 "[ . 1 . 2]" 2 319 1 20 LYS HA 1 21 ILE HB . . 5.400 4.615 4.568 4.664 . 0 0 "[ . 1 . 2]" 2 320 1 14 GLU HB2 1 21 ILE HB . . 4.870 4.621 4.459 4.777 . 0 0 "[ . 1 . 2]" 2 321 1 12 THR MG 1 21 ILE HB . . 4.800 4.470 4.233 4.800 . 0 0 "[ . 1 . 2]" 2 322 1 25 SER HB2 1 29 ILE MD . . 4.580 3.175 2.708 3.828 . 0 0 "[ . 1 . 2]" 2 323 1 26 SER HA 1 29 ILE HB . . 4.300 2.538 2.456 2.620 . 0 0 "[ . 1 . 2]" 2 324 1 25 SER HA 1 29 ILE H . . 4.340 4.166 4.035 4.306 . 0 0 "[ . 1 . 2]" 2 325 1 22 PHE HB3 1 25 SER HA . . 4.970 4.959 4.897 4.990 0.020 14 0 "[ . 1 . 2]" 2 326 1 22 PHE HB2 1 25 SER HA . . 5.130 4.301 4.152 4.581 . 0 0 "[ . 1 . 2]" 2 327 1 25 SER HA 1 28 LEU HB3 . . 3.260 2.665 2.612 2.716 . 0 0 "[ . 1 . 2]" 2 328 1 25 SER HA 1 28 LEU HB2 . . 4.120 3.938 3.847 4.070 . 0 0 "[ . 1 . 2]" 2 329 1 25 SER HA 1 28 LEU MD2 . . 3.830 3.195 3.050 3.437 . 0 0 "[ . 1 . 2]" 2 330 1 15 CYS H 1 22 PHE QD . . 4.350 3.335 3.114 3.513 . 0 0 "[ . 1 . 2]" 2 331 1 22 PHE H 1 22 PHE QD . . 3.190 3.093 2.949 3.198 0.008 14 0 "[ . 1 . 2]" 2 332 1 14 GLU HA 1 22 PHE QD . . 4.070 3.008 2.714 3.358 . 0 0 "[ . 1 . 2]" 2 333 1 21 ILE HA 1 22 PHE QD . . 3.770 3.663 3.540 3.752 . 0 0 "[ . 1 . 2]" 2 334 1 22 PHE QD 1 27 LEU HA . . 4.540 4.417 4.357 4.464 . 0 0 "[ . 1 . 2]" 2 335 1 13 SER HB3 1 22 PHE QD . . 4.610 4.530 4.379 4.609 . 0 0 "[ . 1 . 2]" 2 336 1 15 CYS HB3 1 22 PHE QD . . 4.940 4.911 4.805 4.940 . 13 0 "[ . 1 . 2]" 2 337 1 15 CYS HB2 1 22 PHE QD . . 4.060 3.570 3.480 3.691 . 0 0 "[ . 1 . 2]" 2 338 1 22 PHE QD 1 27 LEU HB2 . . 3.390 3.331 3.255 3.360 . 0 0 "[ . 1 . 2]" 2 339 1 22 PHE QD 1 28 LEU HG . . 4.820 4.566 4.404 4.757 . 0 0 "[ . 1 . 2]" 2 340 1 11 THR HA 1 11 THR MG . . 3.220 2.695 2.149 3.205 . 0 0 "[ . 1 . 2]" 2 341 1 22 PHE QD 1 28 LEU MD1 . . 3.100 2.313 2.038 2.656 . 0 0 "[ . 1 . 2]" 2 342 1 21 ILE MG 1 22 PHE QD . . 4.750 4.617 4.523 4.698 . 0 0 "[ . 1 . 2]" 2 343 1 12 THR HA 1 21 ILE MG . . 4.810 4.593 4.487 4.717 . 0 0 "[ . 1 . 2]" 2 344 1 28 LEU H 1 29 ILE HB . . 4.980 4.826 4.771 4.884 . 0 0 "[ . 1 . 2]" 2 345 1 15 CYS H 1 22 PHE QE . . 4.180 3.251 2.960 3.460 . 0 0 "[ . 1 . 2]" 2 346 1 21 ILE MD 1 22 PHE H . . 5.080 4.909 4.840 4.966 . 0 0 "[ . 1 . 2]" 2 347 1 22 PHE QE 1 31 HIS HE1 . . 4.860 4.599 4.487 4.787 . 0 0 "[ . 1 . 2]" 2 348 1 20 LYS H 1 22 PHE QE . . 4.820 3.926 3.753 4.095 . 0 0 "[ . 1 . 2]" 2 349 1 22 PHE QE 1 31 HIS H . . 5.160 4.800 4.689 4.941 . 0 0 "[ . 1 . 2]" 2 350 1 22 PHE QE 1 31 HIS HD2 . . 3.460 3.142 2.941 3.324 . 0 0 "[ . 1 . 2]" 2 351 1 14 GLU HA 1 21 ILE HA . . 3.200 2.015 1.999 2.067 . 0 0 "[ . 1 . 2]" 2 352 1 14 GLU HA 1 21 ILE MD . . 4.750 4.435 4.212 4.570 . 0 0 "[ . 1 . 2]" 2 353 1 14 GLU HA 1 22 PHE QE . . 4.930 4.339 4.024 4.661 . 0 0 "[ . 1 . 2]" 2 354 1 15 CYS HA 1 22 PHE QE . . 4.920 4.397 4.226 4.562 . 0 0 "[ . 1 . 2]" 2 355 1 21 ILE HA 1 22 PHE QE . . 4.960 4.895 4.740 4.963 0.003 14 0 "[ . 1 . 2]" 2 356 1 21 ILE HA 1 21 ILE MD . . 3.570 3.279 3.164 3.355 . 0 0 "[ . 1 . 2]" 2 357 1 22 PHE QE 1 27 LEU HA . . 5.500 5.346 5.253 5.422 . 0 0 "[ . 1 . 2]" 2 358 1 22 PHE QE 1 31 HIS HA . . 5.500 4.928 4.832 5.007 . 0 0 "[ . 1 . 2]" 2 359 1 19 GLY HA3 1 21 ILE MD . . 4.740 4.571 4.417 4.717 . 0 0 "[ . 1 . 2]" 2 360 1 12 THR HB 1 21 ILE HA . . 4.920 4.351 4.108 4.710 . 0 0 "[ . 1 . 2]" 2 361 1 20 LYS HA 1 22 PHE QE . . 5.050 4.771 4.623 4.877 . 0 0 "[ . 1 . 2]" 2 362 1 20 LYS HA 1 21 ILE HA . . 4.720 4.396 4.381 4.415 . 0 0 "[ . 1 . 2]" 2 363 1 7 GLY QA 1 21 ILE MD . . 4.640 2.819 2.077 3.966 . 0 0 "[ . 1 . 2]" 2 364 1 15 CYS HB3 1 22 PHE QE . . 3.810 3.340 3.191 3.460 . 0 0 "[ . 1 . 2]" 2 365 1 22 PHE QE 1 31 HIS HB3 . . 3.780 3.323 3.228 3.443 . 0 0 "[ . 1 . 2]" 2 366 1 15 CYS HB2 1 22 PHE QE . . 3.210 2.098 1.999 2.294 . 0 0 "[ . 1 . 2]" 2 367 1 22 PHE QE 1 28 LEU HB3 . . 5.500 5.210 5.128 5.294 . 0 0 "[ . 1 . 2]" 2 368 1 14 GLU HG3 1 21 ILE MD . . 3.740 2.913 2.597 3.104 . 0 0 "[ . 1 . 2]" 2 369 1 14 GLU HG3 1 21 ILE HA . . 4.780 3.091 2.932 3.379 . 0 0 "[ . 1 . 2]" 2 370 1 14 GLU HB2 1 21 ILE HA . . 4.400 2.495 2.259 2.793 . 0 0 "[ . 1 . 2]" 2 371 1 14 GLU HB2 1 21 ILE MD . . 3.620 3.605 3.454 3.622 0.002 16 0 "[ . 1 . 2]" 2 372 1 22 PHE QE 1 27 LEU HB3 . . 4.360 3.797 3.761 3.854 . 0 0 "[ . 1 . 2]" 2 373 1 21 ILE HB 1 21 ILE MD . . 2.800 2.148 2.091 2.231 . 0 0 "[ . 1 . 2]" 2 374 1 20 LYS HB3 1 22 PHE QE . . 3.520 2.176 2.051 2.341 . 0 0 "[ . 1 . 2]" 2 375 1 12 THR MG 1 21 ILE HA . . 5.000 3.882 3.577 4.283 . 0 0 "[ . 1 . 2]" 2 376 1 21 ILE HA 1 21 ILE HG13 . . 3.730 2.347 2.292 2.411 . 0 0 "[ . 1 . 2]" 2 377 1 22 PHE QE 1 28 LEU MD1 . . 3.350 2.281 2.081 2.609 . 0 0 "[ . 1 . 2]" 2 378 1 30 GLU H 1 30 GLU HG3 . . 3.910 3.722 2.396 3.910 0.000 14 0 "[ . 1 . 2]" 2 379 1 27 LEU HA 1 30 GLU HG3 . . 4.760 4.311 2.934 4.639 . 0 0 "[ . 1 . 2]" 2 380 1 27 LEU HA 1 30 GLU HG2 . . 4.760 4.354 4.014 4.676 . 0 0 "[ . 1 . 2]" 2 381 1 30 GLU HA 1 30 GLU HG3 . . 3.880 3.682 3.510 3.764 . 0 0 "[ . 1 . 2]" 2 382 1 29 ILE H 1 29 ILE MD . . 3.750 3.595 3.436 3.700 . 0 0 "[ . 1 . 2]" 2 383 1 29 ILE MD 1 30 GLU H . . 4.660 4.586 4.494 4.660 . 20 0 "[ . 1 . 2]" 2 384 1 26 SER HA 1 29 ILE MD . . 3.910 2.075 1.951 2.260 . 0 0 "[ . 1 . 2]" 2 385 1 29 ILE HA 1 29 ILE MD . . 3.920 3.811 3.761 3.869 . 0 0 "[ . 1 . 2]" 2 386 1 28 LEU HB3 1 29 ILE MD . . 5.230 5.046 4.824 5.170 . 0 0 "[ . 1 . 2]" 2 387 1 29 ILE HB 1 29 ILE MD . . 3.090 2.389 2.311 2.521 . 0 0 "[ . 1 . 2]" 2 388 1 14 GLU HA 1 14 GLU HG3 . . 3.940 2.793 2.752 2.855 . 0 0 "[ . 1 . 2]" 2 389 1 30 GLU HA 1 32 GLN H . . 4.720 4.641 4.498 4.715 . 0 0 "[ . 1 . 2]" 2 390 1 14 GLU H 1 14 GLU HG2 . . 4.650 4.198 4.142 4.272 . 0 0 "[ . 1 . 2]" 2 391 1 17 GLU HG2 1 18 CYS H . . 5.080 4.653 4.151 5.080 . 0 0 "[ . 1 . 2]" 2 392 1 29 ILE H 1 30 GLU HA . . 5.500 5.342 5.273 5.401 . 0 0 "[ . 1 . 2]" 2 393 1 32 GLN HA 1 34 LEU H . . 4.170 4.041 3.862 4.170 . 0 0 "[ . 1 . 2]" 2 394 1 32 GLN HA 1 32 GLN HE21 . . 5.060 4.829 4.642 5.030 . 0 0 "[ . 1 . 2]" 2 395 1 32 GLN HA 1 35 HIS H . . 3.950 3.361 3.282 3.469 . 0 0 "[ . 1 . 2]" 2 396 1 31 HIS HD2 1 32 GLN HA . . 3.710 2.856 2.669 3.052 . 0 0 "[ . 1 . 2]" 2 397 1 32 GLN HA 1 35 HIS HD2 . . 3.250 2.244 2.082 2.437 . 0 0 "[ . 1 . 2]" 2 398 1 14 GLU HA 1 14 GLU HG2 . . 3.980 3.239 3.088 3.312 . 0 0 "[ . 1 . 2]" 2 399 1 14 GLU HG2 1 21 ILE HA . . 4.930 4.360 4.237 4.636 . 0 0 "[ . 1 . 2]" 2 400 1 31 HIS HA 1 32 GLN HA . . 5.420 4.870 4.840 4.889 . 0 0 "[ . 1 . 2]" 2 401 1 32 GLN HA 1 33 ALA HA . . 5.500 4.914 4.871 4.936 . 0 0 "[ . 1 . 2]" 2 402 1 32 GLN HA 1 35 HIS HB3 . . 5.110 4.911 4.818 5.104 . 0 0 "[ . 1 . 2]" 2 403 1 32 GLN HA 1 35 HIS HB2 . . 3.920 3.323 3.212 3.511 . 0 0 "[ . 1 . 2]" 2 404 1 32 GLN HA 1 32 GLN HG2 . . 3.190 2.368 2.213 2.592 . 0 0 "[ . 1 . 2]" 2 405 1 30 GLU HA 1 30 GLU HG2 . . 3.880 2.875 2.486 3.120 . 0 0 "[ . 1 . 2]" 2 406 1 30 GLU HA 1 30 GLU QB . . 2.750 2.419 2.327 2.453 . 0 0 "[ . 1 . 2]" 2 407 1 29 ILE HB 1 30 GLU HA . . 4.660 4.305 4.274 4.339 . 0 0 "[ . 1 . 2]" 2 408 1 17 GLU QB 1 32 GLN HA . . 5.210 4.940 4.690 5.151 . 0 0 "[ . 1 . 2]" 2 409 1 14 GLU HG2 1 21 ILE HG13 . . 4.560 4.116 3.956 4.230 . 0 0 "[ . 1 . 2]" 2 410 1 14 GLU HG2 1 21 ILE MD . . 4.630 4.387 4.175 4.553 . 0 0 "[ . 1 . 2]" 2 411 1 31 HIS HA 1 34 LEU H . . 4.090 3.626 3.521 3.692 . 0 0 "[ . 1 . 2]" 2 412 1 31 HIS HA 1 33 ALA H . . 4.680 4.284 4.006 4.415 . 0 0 "[ . 1 . 2]" 2 413 1 31 HIS HA 1 31 HIS HD2 . . 4.750 4.498 4.406 4.571 . 0 0 "[ . 1 . 2]" 2 414 1 22 PHE HZ 1 31 HIS HA . . 5.030 4.664 4.487 4.805 . 0 0 "[ . 1 . 2]" 2 415 1 31 HIS HA 1 31 HIS HB2 . . 2.880 2.326 2.309 2.340 . 0 0 "[ . 1 . 2]" 2 416 1 30 GLU QB 1 31 HIS HA . . 4.310 3.914 3.889 3.973 . 0 0 "[ . 1 . 2]" 2 417 1 31 HIS HA 1 34 LEU HG . . 4.620 4.456 4.257 4.621 0.001 12 0 "[ . 1 . 2]" 2 418 1 31 HIS HA 1 34 LEU MD2 . . 3.680 2.846 2.596 3.115 . 0 0 "[ . 1 . 2]" 2 419 1 32 GLN H 1 32 GLN HG2 . . 3.660 3.357 3.044 3.546 . 0 0 "[ . 1 . 2]" 2 420 1 31 HIS HD2 1 32 GLN HG3 . . 4.050 3.188 2.742 3.680 . 0 0 "[ . 1 . 2]" 2 421 1 32 GLN HG3 1 35 HIS HD2 . . 5.010 4.635 4.316 4.851 . 0 0 "[ . 1 . 2]" 2 422 1 17 GLU HA 1 18 CYS HA . . 4.950 4.553 4.542 4.563 . 0 0 "[ . 1 . 2]" 2 423 1 32 GLN HA 1 32 GLN HG3 . . 3.380 3.103 2.888 3.326 . 0 0 "[ . 1 . 2]" 2 424 1 28 LEU HG 1 32 GLN HG2 . . 3.990 3.756 3.567 3.921 . 0 0 "[ . 1 . 2]" 2 425 1 28 LEU MD1 1 32 GLN HG3 . . 3.710 2.009 1.926 2.147 . 0 0 "[ . 1 . 2]" 2 426 1 17 GLU HA 1 17 GLU HG2 . . 3.890 2.737 2.214 3.054 . 0 0 "[ . 1 . 2]" 2 427 1 17 GLU HA 1 19 GLY H . . 5.370 5.249 5.185 5.345 . 0 0 "[ . 1 . 2]" 2 428 1 16 GLN QG 1 17 GLU HA . . 4.960 3.829 3.491 4.242 . 0 0 "[ . 1 . 2]" 2 429 1 20 LYS HA 1 21 ILE H . . 2.600 2.142 2.139 2.149 . 0 0 "[ . 1 . 2]" 2 430 1 22 PHE HZ 1 31 HIS HD2 . . 4.350 3.764 3.466 4.038 . 0 0 "[ . 1 . 2]" 2 431 1 22 PHE HZ 1 31 HIS HB3 . . 4.120 3.072 2.933 3.225 . 0 0 "[ . 1 . 2]" 2 432 1 22 PHE HZ 1 31 HIS HB2 . . 3.660 2.607 2.409 2.746 . 0 0 "[ . 1 . 2]" 2 433 1 20 LYS HA 1 20 LYS HD2 . . 4.510 3.988 3.927 4.041 . 0 0 "[ . 1 . 2]" 2 434 1 20 LYS HB3 1 22 PHE HZ . . 3.950 2.708 2.501 2.807 . 0 0 "[ . 1 . 2]" 2 435 1 20 LYS HA 1 20 LYS HG3 . . 3.430 2.202 2.179 2.250 . 0 0 "[ . 1 . 2]" 2 436 1 20 LYS HA 1 21 ILE MD . . 4.200 3.036 2.850 3.221 . 0 0 "[ . 1 . 2]" 2 437 1 16 GLN HA 1 19 GLY H . . 4.330 4.243 4.158 4.334 0.004 13 0 "[ . 1 . 2]" 2 438 1 16 GLN HA 1 18 CYS H . . 4.780 4.505 4.282 4.751 . 0 0 "[ . 1 . 2]" 2 439 1 16 GLN HA 1 16 GLN HB2 . . 2.970 2.490 2.447 2.534 . 0 0 "[ . 1 . 2]" 2 440 1 14 GLU HG2 1 16 GLN HA . . 4.210 3.591 3.209 3.748 . 0 0 "[ . 1 . 2]" 2 441 1 16 GLN HA 1 17 GLU QB . . 5.350 5.301 5.220 5.352 0.002 5 0 "[ . 1 . 2]" 2 442 1 28 LEU HA 1 32 GLN H . . 4.440 3.785 3.709 3.868 . 0 0 "[ . 1 . 2]" 2 443 1 15 CYS HA 1 16 GLN QG . . 4.780 3.722 3.591 4.098 . 0 0 "[ . 1 . 2]" 2 444 1 16 GLN HA 1 16 GLN QG . . 3.460 3.380 3.325 3.437 . 0 0 "[ . 1 . 2]" 2 445 1 14 GLU HG2 1 16 GLN QG . . 5.500 5.452 5.365 5.502 0.002 17 0 "[ . 1 . 2]" 2 446 1 27 LEU HB3 1 28 LEU HA . . 4.920 4.057 4.001 4.137 . 0 0 "[ . 1 . 2]" 2 447 1 20 LYS HB2 1 31 HIS HE1 . . 4.720 3.647 3.264 3.949 . 0 0 "[ . 1 . 2]" 2 448 1 28 LEU HA 1 31 HIS H . . 3.730 3.238 3.196 3.274 . 0 0 "[ . 1 . 2]" 2 449 1 20 LYS HB3 1 22 PHE QD . . 5.020 3.877 3.755 3.950 . 0 0 "[ . 1 . 2]" 2 450 1 22 PHE QD 1 28 LEU HA . . 3.690 3.135 3.007 3.282 . 0 0 "[ . 1 . 2]" 2 451 1 22 PHE QE 1 28 LEU HA . . 4.220 3.327 3.218 3.429 . 0 0 "[ . 1 . 2]" 2 452 1 20 LYS HB2 1 22 PHE QE . . 3.940 3.713 3.557 3.811 . 0 0 "[ . 1 . 2]" 2 453 1 20 LYS HB2 1 22 PHE HZ . . 4.440 3.869 3.661 4.011 . 0 0 "[ . 1 . 2]" 2 454 1 27 LEU HA 1 28 LEU HA . . 4.920 4.750 4.734 4.770 . 0 0 "[ . 1 . 2]" 2 455 1 25 SER HA 1 28 LEU HA . . 5.500 5.469 5.436 5.498 . 0 0 "[ . 1 . 2]" 2 456 1 28 LEU HA 1 31 HIS HB2 . . 3.900 3.611 3.460 3.811 . 0 0 "[ . 1 . 2]" 2 457 1 22 PHE HB2 1 28 LEU HA . . 4.580 3.778 3.700 3.941 . 0 0 "[ . 1 . 2]" 2 458 1 28 LEU HA 1 28 LEU HG . . 3.710 3.297 3.232 3.362 . 0 0 "[ . 1 . 2]" 2 459 1 23 ARG HA 1 23 ARG QD . . 3.750 2.246 2.019 2.544 . 0 0 "[ . 1 . 2]" 2 460 1 23 ARG HA 1 23 ARG QG . . 3.220 2.628 2.468 2.870 . 0 0 "[ . 1 . 2]" 2 461 1 12 THR MG 1 23 ARG HA . . 3.620 3.200 2.752 3.446 . 0 0 "[ . 1 . 2]" 2 462 1 21 ILE MG 1 23 ARG HA . . 4.680 4.104 4.019 4.184 . 0 0 "[ . 1 . 2]" 2 463 1 15 CYS H 1 31 HIS HD2 . . 5.450 5.370 5.232 5.446 . 0 0 "[ . 1 . 2]" 2 464 1 31 HIS HD2 1 32 GLN HE21 . . 5.350 4.732 4.312 5.043 . 0 0 "[ . 1 . 2]" 2 465 1 15 CYS HA 1 31 HIS HD2 . . 4.890 4.716 4.603 4.879 . 0 0 "[ . 1 . 2]" 2 466 1 15 CYS HB3 1 31 HIS HD2 . . 4.080 4.053 3.980 4.084 0.004 14 0 "[ . 1 . 2]" 2 467 1 31 HIS HB3 1 31 HIS HD2 . . 3.450 2.816 2.782 2.853 . 0 0 "[ . 1 . 2]" 2 468 1 31 HIS HD2 1 32 GLN HG2 . . 3.940 3.071 2.719 3.414 . 0 0 "[ . 1 . 2]" 2 469 1 31 HIS HD2 1 32 GLN HB3 . . 5.160 4.843 4.580 5.160 0.000 14 0 "[ . 1 . 2]" 2 470 1 28 LEU HG 1 31 HIS HD2 . . 4.770 4.538 4.362 4.747 . 0 0 "[ . 1 . 2]" 2 471 1 20 LYS HB3 1 31 HIS HD2 . . 5.330 4.556 4.435 4.743 . 0 0 "[ . 1 . 2]" 2 472 1 28 LEU HB2 1 31 HIS HD2 . . 5.500 5.196 4.956 5.361 . 0 0 "[ . 1 . 2]" 2 473 1 14 GLU HB3 1 15 CYS H . . 4.290 4.121 4.026 4.215 . 0 0 "[ . 1 . 2]" 2 474 1 18 CYS H 1 35 HIS HD2 . . 5.350 5.063 4.625 5.262 . 0 0 "[ . 1 . 2]" 2 475 1 27 LEU HA 1 30 GLU H . . 3.980 3.735 3.583 3.839 . 0 0 "[ . 1 . 2]" 2 476 1 35 HIS H 1 35 HIS HD2 . . 4.310 3.569 3.347 3.665 . 0 0 "[ . 1 . 2]" 2 477 1 31 HIS HD2 1 35 HIS HD2 . . 3.930 3.450 3.182 3.665 . 0 0 "[ . 1 . 2]" 2 478 1 12 THR HB 1 14 GLU HB3 . . 5.040 4.222 3.958 4.729 . 0 0 "[ . 1 . 2]" 2 479 1 12 THR HB 1 14 GLU HB2 . . 5.030 3.509 3.295 3.907 . 0 0 "[ . 1 . 2]" 2 480 1 14 GLU HB2 1 19 GLY HA2 . . 5.500 5.354 5.157 5.477 . 0 0 "[ . 1 . 2]" 2 481 1 35 HIS HB3 1 35 HIS HD2 . . 3.850 3.611 3.575 3.700 . 0 0 "[ . 1 . 2]" 2 482 1 35 HIS HB2 1 35 HIS HD2 . . 3.470 2.697 2.690 2.704 . 0 0 "[ . 1 . 2]" 2 483 1 22 PHE HB3 1 27 LEU HA . . 4.810 4.608 4.473 4.743 . 0 0 "[ . 1 . 2]" 2 484 1 32 GLN HG2 1 35 HIS HD2 . . 4.320 3.233 2.985 3.511 . 0 0 "[ . 1 . 2]" 2 485 1 32 GLN HB3 1 35 HIS HD2 . . 4.980 4.077 3.854 4.334 . 0 0 "[ . 1 . 2]" 2 486 1 17 GLU HG2 1 35 HIS HD2 . . 5.300 4.692 4.258 5.294 . 0 0 "[ . 1 . 2]" 2 487 1 27 LEU HA 1 27 LEU HB3 . . 2.990 2.624 2.600 2.651 . 0 0 "[ . 1 . 2]" 2 488 1 17 GLU QB 1 35 HIS HD2 . . 3.900 3.119 2.968 3.249 . 0 0 "[ . 1 . 2]" 2 489 1 27 LEU HA 1 27 LEU MD1 . . 3.900 3.834 3.816 3.845 . 0 0 "[ . 1 . 2]" 2 490 1 14 GLU HB3 1 21 ILE HG13 . . 4.410 3.668 3.581 3.773 . 0 0 "[ . 1 . 2]" 2 491 1 34 LEU HA 1 34 LEU MD1 . . 3.430 3.341 3.227 3.432 0.002 18 0 "[ . 1 . 2]" 2 492 1 14 GLU HB3 1 21 ILE MG . . 4.510 4.435 4.217 4.511 0.001 14 0 "[ . 1 . 2]" 2 493 1 14 GLU HB2 1 15 CYS H . . 4.250 3.888 3.810 4.000 . 0 0 "[ . 1 . 2]" 2 494 1 14 GLU HB3 1 19 GLY HA2 . . 5.450 5.354 5.127 5.453 0.003 13 0 "[ . 1 . 2]" 2 495 1 10 LYS HA 1 11 THR MG . . 4.960 4.385 3.643 4.922 . 0 0 "[ . 1 . 2]" 2 496 1 17 GLU HA 1 18 CYS HB3 . . 5.500 5.423 5.359 5.489 . 0 0 "[ . 1 . 2]" 2 497 1 18 CYS HB2 1 19 GLY H . . 4.940 3.640 3.594 3.683 . 0 0 "[ . 1 . 2]" 2 498 1 18 CYS HB3 1 19 GLY H . . 4.770 3.949 3.874 4.008 . 0 0 "[ . 1 . 2]" 2 499 1 18 CYS H 1 18 CYS HB2 . . 4.020 3.721 3.678 3.761 . 0 0 "[ . 1 . 2]" 2 500 1 18 CYS HB3 1 20 LYS H . . 5.330 5.217 5.039 5.324 . 0 0 "[ . 1 . 2]" 2 501 1 18 CYS HB2 1 20 LYS H . . 4.820 4.624 4.428 4.821 0.001 19 0 "[ . 1 . 2]" 2 502 1 17 GLU QB 1 18 CYS HB3 . . 4.160 3.688 3.620 3.732 . 0 0 "[ . 1 . 2]" 2 503 1 18 CYS HB2 1 20 LYS HB2 . . 4.500 4.303 4.215 4.408 . 0 0 "[ . 1 . 2]" 2 504 1 33 ALA HA 1 36 ALA H . . 4.410 3.497 3.273 4.367 . 0 0 "[ . 1 . 2]" 2 505 1 32 GLN HB2 1 33 ALA HA . . 4.810 4.374 4.250 4.488 . 0 0 "[ . 1 . 2]" 2 506 1 32 GLN HB3 1 33 ALA HA . . 4.790 4.264 4.145 4.390 . 0 0 "[ . 1 . 2]" 2 507 1 22 PHE HB3 1 23 ARG QB . . 5.500 4.403 4.330 4.457 . 0 0 "[ . 1 . 2]" 2 508 1 23 ARG QB 1 24 HIS HB3 . . 5.500 4.038 3.883 4.224 . 0 0 "[ . 1 . 2]" 2 509 1 23 ARG QB 1 27 LEU MD1 . . 3.890 2.153 1.894 2.304 . 0 0 "[ . 1 . 2]" 2 510 1 29 ILE H 1 30 GLU QB . . 4.990 4.683 4.564 4.809 . 0 0 "[ . 1 . 2]" 2 511 1 27 LEU H 1 30 GLU QB . . 5.500 5.440 5.258 5.500 . 0 0 "[ . 1 . 2]" 2 512 1 28 LEU H 1 30 GLU QB . . 5.500 5.340 5.242 5.410 . 0 0 "[ . 1 . 2]" 2 513 1 27 LEU HA 1 30 GLU QB . . 3.540 3.299 3.140 3.398 . 0 0 "[ . 1 . 2]" 2 514 1 30 GLU QB 1 31 HIS HB3 . . 4.620 4.570 4.511 4.620 0.000 10 0 "[ . 1 . 2]" 2 515 1 27 LEU MD2 1 30 GLU QB . . 4.420 4.007 3.736 4.186 . 0 0 "[ . 1 . 2]" 2 516 1 35 HIS HB2 1 36 ALA HA . . 5.140 4.475 4.283 5.102 . 0 0 "[ . 1 . 2]" 2 517 1 15 CYS H 1 15 CYS HB2 . . 3.120 2.482 2.398 2.574 . 0 0 "[ . 1 . 2]" 2 518 1 15 CYS HB2 1 19 GLY H . . 4.220 4.084 3.955 4.213 . 0 0 "[ . 1 . 2]" 2 519 1 15 CYS HB2 1 18 CYS H . . 4.660 4.425 4.320 4.473 . 0 0 "[ . 1 . 2]" 2 520 1 15 CYS HB3 1 20 LYS H . . 3.430 1.984 1.900 2.083 . 0 0 "[ . 1 . 2]" 2 521 1 15 CYS HB2 1 20 LYS H . . 3.810 3.221 3.060 3.401 . 0 0 "[ . 1 . 2]" 2 522 1 15 CYS HB2 1 22 PHE HZ . . 4.840 4.232 4.005 4.426 . 0 0 "[ . 1 . 2]" 2 523 1 14 GLU HA 1 15 CYS HB3 . . 4.890 4.880 4.841 4.904 0.014 12 0 "[ . 1 . 2]" 2 524 1 14 GLU HA 1 15 CYS HB2 . . 4.640 4.324 4.289 4.347 . 0 0 "[ . 1 . 2]" 2 525 1 15 CYS HB3 1 16 GLN HA . . 5.500 5.081 5.034 5.168 . 0 0 "[ . 1 . 2]" 2 526 1 15 CYS HB3 1 19 GLY HA2 . . 4.550 3.955 3.860 4.075 . 0 0 "[ . 1 . 2]" 2 527 1 15 CYS HB3 1 17 GLU QB . . 5.390 4.005 3.794 4.192 . 0 0 "[ . 1 . 2]" 2 528 1 15 CYS HB3 1 20 LYS HB2 . . 3.910 3.451 3.308 3.565 . 0 0 "[ . 1 . 2]" 2 529 1 15 CYS HB2 1 20 LYS HB2 . . 4.480 4.127 3.931 4.301 . 0 0 "[ . 1 . 2]" 2 530 1 15 CYS HB3 1 20 LYS HB3 . . 4.400 3.295 3.197 3.459 . 0 0 "[ . 1 . 2]" 2 531 1 15 CYS HB2 1 20 LYS HB3 . . 4.350 3.193 3.044 3.314 . 0 0 "[ . 1 . 2]" 2 532 1 15 CYS HB3 1 28 LEU MD1 . . 3.710 3.534 3.398 3.704 . 0 0 "[ . 1 . 2]" 2 533 1 20 LYS HD2 1 31 HIS HE1 . . 3.930 3.748 3.373 3.930 0.000 14 0 "[ . 1 . 2]" 2 534 1 20 LYS H 1 20 LYS HD2 . . 5.290 5.135 4.970 5.272 . 0 0 "[ . 1 . 2]" 2 535 1 20 LYS H 1 20 LYS HD3 . . 5.290 4.884 4.754 5.066 . 0 0 "[ . 1 . 2]" 2 536 1 28 LEU H 1 29 ILE HG13 . . 4.970 4.060 3.943 4.180 . 0 0 "[ . 1 . 2]" 2 537 1 20 LYS HA 1 20 LYS HD3 . . 4.510 4.412 4.368 4.511 0.001 10 0 "[ . 1 . 2]" 2 538 1 26 SER HA 1 29 ILE HG13 . . 5.010 2.695 2.410 2.884 . 0 0 "[ . 1 . 2]" 2 539 1 28 LEU HB3 1 29 ILE HG13 . . 4.490 3.703 3.505 3.811 . 0 0 "[ . 1 . 2]" 2 540 1 20 LYS HB3 1 20 LYS HD2 . . 3.830 3.584 3.429 3.650 . 0 0 "[ . 1 . 2]" 2 541 1 20 LYS HB3 1 20 LYS HD3 . . 3.830 2.686 2.647 2.743 . 0 0 "[ . 1 . 2]" 2 542 1 29 ILE HG12 1 30 GLU H . . 5.010 4.954 4.913 5.013 0.003 12 0 "[ . 1 . 2]" 2 543 1 10 LYS HA 1 10 LYS QD . . 4.640 3.181 2.002 4.187 . 0 0 "[ . 1 . 2]" 2 544 1 35 HIS HB3 1 36 ALA HA . . 5.120 4.271 4.102 4.938 . 0 0 "[ . 1 . 2]" 2 545 1 17 GLU QB 1 35 HIS HB3 . . 4.670 4.213 3.858 4.423 . 0 0 "[ . 1 . 2]" 2 546 1 17 GLU QB 1 35 HIS HB2 . . 5.120 4.598 4.240 4.799 . 0 0 "[ . 1 . 2]" 2 547 1 35 HIS HB2 1 36 ALA MB . . 5.440 3.945 3.738 4.208 . 0 0 "[ . 1 . 2]" 2 548 1 28 LEU HB2 1 31 HIS HB3 . . 4.680 4.461 4.376 4.624 . 0 0 "[ . 1 . 2]" 2 549 1 28 LEU MD1 1 31 HIS HB3 . . 3.820 2.980 2.715 3.227 . 0 0 "[ . 1 . 2]" 2 550 1 16 GLN H 1 16 GLN HB2 . . 4.160 3.590 3.576 3.598 . 0 0 "[ . 1 . 2]" 2 551 1 31 HIS HB2 1 32 GLN H . . 4.050 3.975 3.919 4.033 . 0 0 "[ . 1 . 2]" 2 552 1 22 PHE QD 1 31 HIS HB2 . . 4.710 4.518 4.419 4.610 . 0 0 "[ . 1 . 2]" 2 553 1 22 PHE QE 1 31 HIS HB2 . . 3.970 2.936 2.840 3.062 . 0 0 "[ . 1 . 2]" 2 554 1 15 CYS HA 1 16 GLN HB3 . . 4.990 4.740 4.629 4.924 . 0 0 "[ . 1 . 2]" 2 555 1 31 HIS HB3 1 32 GLN HG2 . . 5.450 4.957 4.567 5.211 . 0 0 "[ . 1 . 2]" 2 556 1 32 GLN HB3 1 35 HIS HB2 . . 5.070 4.100 4.012 4.313 . 0 0 "[ . 1 . 2]" 2 557 1 30 GLU QB 1 31 HIS HB2 . . 4.550 4.430 4.345 4.513 . 0 0 "[ . 1 . 2]" 2 558 1 28 LEU MD1 1 31 HIS HB2 . . 4.690 4.348 4.051 4.593 . 0 0 "[ . 1 . 2]" 2 559 1 32 GLN H 1 32 GLN HB3 . . 3.650 3.582 3.557 3.595 . 0 0 "[ . 1 . 2]" 2 560 1 16 GLN HB3 1 16 GLN HE22 . . 5.500 4.900 4.436 5.352 . 0 0 "[ . 1 . 2]" 2 561 1 28 LEU MD1 1 32 GLN HB2 . . 4.530 4.058 3.912 4.281 . 0 0 "[ . 1 . 2]" 2 562 1 29 ILE MG 1 32 GLN HB2 . . 4.990 4.107 3.955 4.252 . 0 0 "[ . 1 . 2]" 2 563 1 31 HIS H 1 32 GLN HB2 . . 5.270 4.607 4.460 4.744 . 0 0 "[ . 1 . 2]" 2 564 1 28 LEU HG 1 32 GLN HB2 . . 4.690 4.204 3.999 4.441 . 0 0 "[ . 1 . 2]" 2 565 1 32 GLN HB2 1 33 ALA MB . . 5.130 4.213 4.112 4.331 . 0 0 "[ . 1 . 2]" 2 566 1 32 GLN HB3 1 33 ALA MB . . 5.120 4.821 4.701 4.943 . 0 0 "[ . 1 . 2]" 2 567 1 32 GLN HB3 1 36 ALA MB . . 5.500 4.710 4.281 5.086 . 0 0 "[ . 1 . 2]" 2 568 1 28 LEU MD1 1 32 GLN HB3 . . 4.530 4.460 4.339 4.535 0.005 12 0 "[ . 1 . 2]" 2 569 1 21 ILE HG12 1 22 PHE H . . 5.350 4.983 4.787 5.145 . 0 0 "[ . 1 . 2]" 2 570 1 21 ILE H 1 21 ILE HG12 . . 4.010 3.891 3.778 4.003 . 0 0 "[ . 1 . 2]" 2 571 1 14 GLU HA 1 21 ILE HG12 . . 5.350 5.070 4.874 5.258 . 0 0 "[ . 1 . 2]" 2 572 1 14 GLU HA 1 21 ILE HG13 . . 4.430 3.521 3.311 3.700 . 0 0 "[ . 1 . 2]" 2 573 1 21 ILE HA 1 21 ILE HG12 . . 3.870 3.556 3.503 3.630 . 0 0 "[ . 1 . 2]" 2 574 1 7 GLY QA 1 21 ILE HG12 . . 4.260 2.772 2.006 3.567 . 0 0 "[ . 1 . 2]" 2 575 1 7 GLY QA 1 21 ILE HG13 . . 4.810 4.036 3.125 4.809 . 0 0 "[ . 1 . 2]" 2 576 1 20 LYS HA 1 21 ILE HG13 . . 5.390 4.739 4.654 4.891 . 0 0 "[ . 1 . 2]" 2 577 1 14 GLU HG3 1 21 ILE HG13 . . 4.280 2.688 2.448 2.778 . 0 0 "[ . 1 . 2]" 2 578 1 14 GLU HB2 1 21 ILE HG13 . . 4.170 2.039 1.999 2.143 . 0 0 "[ . 1 . 2]" 2 579 1 21 ILE HG12 1 21 ILE MG . . 3.030 2.194 2.073 2.282 . 0 0 "[ . 1 . 2]" 2 580 1 34 LEU HG 1 35 HIS H . . 4.400 1.927 1.900 2.090 . 0 0 "[ . 1 . 2]" 2 581 1 27 LEU HA 1 27 LEU HG . . 3.590 2.753 2.690 2.827 . 0 0 "[ . 1 . 2]" 2 582 1 25 SER HA 1 28 LEU HG . . 4.950 4.792 4.682 4.863 . 0 0 "[ . 1 . 2]" 2 583 1 23 ARG QG 1 24 HIS HB3 . . 4.400 3.881 3.350 4.176 . 0 0 "[ . 1 . 2]" 2 584 1 28 LEU HG 1 32 GLN HG3 . . 3.780 2.356 2.155 2.519 . 0 0 "[ . 1 . 2]" 2 585 1 23 ARG QB 1 23 ARG QG . . 2.400 2.014 1.999 2.020 . 0 0 "[ . 1 . 2]" 2 586 1 34 LEU HA 1 34 LEU HG . . 3.880 3.721 3.681 3.758 . 0 0 "[ . 1 . 2]" 2 587 1 27 LEU HB3 1 27 LEU MD1 . . 3.060 2.425 2.322 2.542 . 0 0 "[ . 1 . 2]" 2 588 1 20 LYS HG3 1 21 ILE H . . 4.130 3.392 3.176 3.548 . 0 0 "[ . 1 . 2]" 2 589 1 24 HIS H 1 27 LEU MD1 . . 3.390 2.248 1.887 2.531 . 0 0 "[ . 1 . 2]" 2 590 1 20 LYS HG2 1 22 PHE QE . . 5.100 3.350 3.182 3.542 . 0 0 "[ . 1 . 2]" 2 591 1 22 PHE QE 1 27 LEU MD1 . . 5.020 4.790 4.518 4.953 . 0 0 "[ . 1 . 2]" 2 592 1 20 LYS HG3 1 22 PHE QE . . 5.100 4.612 4.467 4.799 . 0 0 "[ . 1 . 2]" 2 593 1 40 GLY HA2 1 41 PRO QD . . 3.500 2.410 1.938 3.461 . 0 0 "[ . 1 . 2]" 2 594 1 22 PHE HB3 1 27 LEU MD1 . . 3.360 2.848 2.721 3.087 . 0 0 "[ . 1 . 2]" 2 595 1 22 PHE HB2 1 27 LEU MD1 . . 4.730 4.327 4.162 4.496 . 0 0 "[ . 1 . 2]" 2 596 1 27 LEU HB2 1 27 LEU MD1 . . 3.160 2.257 2.128 2.341 . 0 0 "[ . 1 . 2]" 2 597 1 16 GLN H 1 28 LEU MD2 . . 4.960 4.420 4.112 4.702 . 0 0 "[ . 1 . 2]" 2 598 1 15 CYS H 1 28 LEU MD2 . . 4.780 4.125 3.858 4.406 . 0 0 "[ . 1 . 2]" 2 599 1 22 PHE H 1 28 LEU MD2 . . 5.460 4.824 4.642 5.178 . 0 0 "[ . 1 . 2]" 2 600 1 28 LEU MD2 1 29 ILE H . . 4.600 4.218 4.090 4.409 . 0 0 "[ . 1 . 2]" 2 601 1 28 LEU MD2 1 32 GLN HE21 . . 4.360 2.494 1.929 3.277 . 0 0 "[ . 1 . 2]" 2 602 1 22 PHE QD 1 28 LEU MD2 . . 3.910 3.389 3.217 3.607 . 0 0 "[ . 1 . 2]" 2 603 1 28 LEU MD2 1 32 GLN HE22 . . 4.140 3.006 2.655 3.241 . 0 0 "[ . 1 . 2]" 2 604 1 13 SER HA 1 28 LEU MD2 . . 3.740 2.997 2.885 3.169 . 0 0 "[ . 1 . 2]" 2 605 1 15 CYS HA 1 28 LEU MD2 . . 4.060 3.227 2.847 3.500 . 0 0 "[ . 1 . 2]" 2 606 1 28 LEU HA 1 28 LEU MD2 . . 4.220 3.974 3.945 4.001 . 0 0 "[ . 1 . 2]" 2 607 1 15 CYS HB2 1 28 LEU MD2 . . 4.340 4.079 3.722 4.336 . 0 0 "[ . 1 . 2]" 2 608 1 28 LEU HB3 1 28 LEU MD2 . . 3.100 2.224 2.148 2.312 . 0 0 "[ . 1 . 2]" 2 609 1 28 LEU HB2 1 28 LEU MD2 . . 3.210 2.463 2.401 2.532 . 0 0 "[ . 1 . 2]" 2 610 1 24 HIS HB3 1 24 HIS HD2 . . 3.450 2.898 2.842 2.933 . 0 0 "[ . 1 . 2]" 2 611 1 23 ARG QB 1 24 HIS HD2 . . 4.200 2.030 1.987 2.220 . 0 0 "[ . 1 . 2]" 2 612 1 23 ARG QG 1 24 HIS HD2 . . 4.770 2.451 2.109 2.756 . 0 0 "[ . 1 . 2]" 2 613 1 24 HIS HD2 1 27 LEU MD1 . . 3.760 2.952 2.730 3.264 . 0 0 "[ . 1 . 2]" 2 614 1 24 HIS HD2 1 27 LEU MD2 . . 5.320 5.282 5.212 5.322 0.002 19 0 "[ . 1 . 2]" 2 615 1 31 HIS HE1 1 34 LEU MD2 . . 4.270 2.349 2.133 2.579 . 0 0 "[ . 1 . 2]" 2 616 1 34 LEU H 1 34 LEU MD2 . . 4.290 3.413 3.263 3.517 . 0 0 "[ . 1 . 2]" 2 617 1 34 LEU HA 1 34 LEU MD2 . . 4.170 4.122 4.093 4.138 . 0 0 "[ . 1 . 2]" 2 618 1 34 LEU HB3 1 34 LEU MD2 . . 3.360 2.132 1.990 2.265 . 0 0 "[ . 1 . 2]" 2 619 1 34 LEU HB2 1 34 LEU MD2 . . 3.450 2.577 2.481 2.692 . 0 0 "[ . 1 . 2]" 2 620 1 31 HIS HB2 1 34 LEU MD2 . . 4.900 3.692 3.539 3.844 . 0 0 "[ . 1 . 2]" 2 621 1 12 THR MG 1 21 ILE MG . . 3.120 2.014 1.849 2.306 . 0 0 "[ . 1 . 2]" 2 622 1 12 THR MG 1 14 GLU HB2 . . 4.690 4.223 3.780 4.620 . 0 0 "[ . 1 . 2]" 2 623 1 12 THR MG 1 23 ARG QB . . 5.150 4.735 4.368 4.938 . 0 0 "[ . 1 . 2]" 2 624 1 11 THR MG 1 12 THR H . . 5.230 3.655 2.221 4.381 . 0 0 "[ . 1 . 2]" 2 625 1 13 SER HB3 1 25 SER HA . . 4.120 2.187 2.000 2.637 . 0 0 "[ . 1 . 2]" 2 626 1 15 CYS HB2 1 19 GLY HA2 . . 5.500 5.362 5.254 5.476 . 0 0 "[ . 1 . 2]" 2 627 1 15 CYS HB2 1 20 LYS HA . . 5.500 5.358 5.172 5.494 . 0 0 "[ . 1 . 2]" 2 628 1 15 CYS HA 1 16 GLN HA . . 4.530 4.440 4.412 4.531 0.001 13 0 "[ . 1 . 2]" 2 629 1 17 GLU HA 1 17 GLU HG3 . . 3.890 3.368 2.666 3.793 . 0 0 "[ . 1 . 2]" 2 630 1 17 GLU QB 1 18 CYS HA . . 5.150 4.077 3.987 4.146 . 0 0 "[ . 1 . 2]" 2 631 1 20 LYS HA 1 20 LYS HG2 . . 3.430 3.137 3.105 3.176 . 0 0 "[ . 1 . 2]" 2 632 1 20 LYS HB2 1 22 PHE QD . . 5.500 5.451 5.331 5.500 . 0 0 "[ . 1 . 2]" 2 633 1 20 LYS HE3 1 22 PHE HZ . . 5.220 3.979 2.982 4.964 . 0 0 "[ . 1 . 2]" 2 634 1 20 LYS HE2 1 31 HIS HE1 . . 5.500 4.688 4.148 5.476 . 0 0 "[ . 1 . 2]" 2 635 1 20 LYS HE3 1 31 HIS HE1 . . 5.500 5.082 4.309 5.501 0.001 14 0 "[ . 1 . 2]" 2 636 1 14 GLU HB2 1 21 ILE HG12 . . 4.460 3.469 3.337 3.680 . 0 0 "[ . 1 . 2]" 2 637 1 14 GLU HG3 1 21 ILE HG12 . . 4.470 4.396 4.144 4.472 0.002 19 0 "[ . 1 . 2]" 2 638 1 22 PHE HB2 1 23 ARG HA . . 5.500 5.486 5.435 5.520 0.020 19 0 "[ . 1 . 2]" 2 639 1 15 CYS HB3 1 22 PHE HZ . . 5.410 5.076 4.822 5.218 . 0 0 "[ . 1 . 2]" 2 640 1 20 LYS H 1 22 PHE HZ . . 5.490 5.383 5.186 5.488 . 0 0 "[ . 1 . 2]" 2 641 1 22 PHE HZ 1 31 HIS H . . 5.500 5.089 4.958 5.266 . 0 0 "[ . 1 . 2]" 2 642 1 23 ARG QG 1 27 LEU MD1 . . 4.080 3.690 3.409 3.912 . 0 0 "[ . 1 . 2]" 2 643 1 24 HIS HB2 1 27 LEU HB2 . . 5.320 5.015 4.716 5.144 . 0 0 "[ . 1 . 2]" 2 644 1 27 LEU HA 1 27 LEU MD2 . . 2.770 2.075 1.972 2.211 . 0 0 "[ . 1 . 2]" 2 645 1 15 CYS HB2 1 28 LEU MD1 . . 3.040 2.160 1.978 2.344 . 0 0 "[ . 1 . 2]" 2 646 1 30 GLU QB 1 31 HIS H . . 3.100 2.752 2.700 2.903 . 0 0 "[ . 1 . 2]" 2 647 1 30 GLU QB 1 32 GLN H . . 5.180 4.916 4.826 5.004 . 0 0 "[ . 1 . 2]" 2 648 1 25 SER HB3 1 29 ILE MD . . 4.580 3.389 2.372 4.506 . 0 0 "[ . 1 . 2]" 2 649 1 31 HIS HA 1 34 LEU HB3 . . 3.640 3.440 3.361 3.483 . 0 0 "[ . 1 . 2]" 2 650 1 15 CYS HB2 1 31 HIS HD2 . . 3.110 2.941 2.826 3.060 . 0 0 "[ . 1 . 2]" 2 651 1 31 HIS HD2 1 32 GLN HB2 . . 5.220 4.624 4.475 4.828 . 0 0 "[ . 1 . 2]" 2 652 1 31 HIS HE1 1 34 LEU MD1 . . 4.070 3.983 3.796 4.063 . 0 0 "[ . 1 . 2]" 2 653 1 20 LYS HB3 1 31 HIS HE1 . . 4.550 4.138 3.873 4.388 . 0 0 "[ . 1 . 2]" 2 654 1 20 LYS HD3 1 31 HIS HE1 . . 3.930 2.688 2.369 3.007 . 0 0 "[ . 1 . 2]" 2 655 1 22 PHE HZ 1 31 HIS HE1 . . 4.330 3.729 3.600 3.909 . 0 0 "[ . 1 . 2]" 2 656 1 17 GLU HG3 1 35 HIS HD2 . . 5.300 3.792 2.889 4.711 . 0 0 "[ . 1 . 2]" 2 657 1 34 LEU H 1 35 HIS HD2 . . 5.500 5.384 5.012 5.500 . 0 0 "[ . 1 . 2]" 2 658 1 18 CYS HB3 1 35 HIS HE1 . . 3.130 2.505 2.418 2.589 . 0 0 "[ . 1 . 2]" 2 659 1 18 CYS HB2 1 35 HIS HE1 . . 4.200 4.048 3.878 4.181 . 0 0 "[ . 1 . 2]" 2 660 1 31 HIS HE1 1 35 HIS HD2 . . 5.500 5.274 4.944 5.491 . 0 0 "[ . 1 . 2]" 2 661 1 33 ALA HA 1 36 ALA MB . . 3.260 2.856 2.488 3.127 . 0 0 "[ . 1 . 2]" 2 662 1 14 GLU HG2 1 19 GLY HA3 . . 4.900 4.686 4.420 4.877 . 0 0 "[ . 1 . 2]" 2 663 1 14 GLU HG3 1 19 GLY HA2 . . 4.130 3.065 2.919 3.185 . 0 0 "[ . 1 . 2]" 2 664 1 13 SER HB2 1 22 PHE H . . 4.030 3.534 3.367 3.686 . 0 0 "[ . 1 . 2]" 2 665 1 20 LYS H 1 20 LYS HB3 . . 3.570 2.848 2.767 2.874 . 0 0 "[ . 1 . 2]" 2 666 1 22 PHE H 1 23 ARG HA . . 5.320 5.034 4.937 5.128 . 0 0 "[ . 1 . 2]" 2 667 1 18 CYS HA 1 35 HIS HE1 . . 4.700 4.656 4.600 4.701 0.001 19 0 "[ . 1 . 2]" 2 668 1 10 LYS H 1 10 LYS QB . . 3.660 2.486 2.170 3.029 . 0 0 "[ . 1 . 2]" 2 669 1 10 LYS HA 1 10 LYS QG . . 3.650 2.557 2.186 3.435 . 0 0 "[ . 1 . 2]" 2 670 1 16 GLN QG 1 17 GLU QG . . 4.660 2.887 2.559 3.313 . 0 0 "[ . 1 . 2]" 2 671 1 16 GLN QE 1 17 GLU QG . . 4.210 3.199 1.921 4.148 . 0 0 "[ . 1 . 2]" 2 672 1 17 GLU H 1 17 GLU QG . . 3.490 2.435 2.124 2.856 . 0 0 "[ . 1 . 2]" 2 673 1 17 GLU HA 1 17 GLU QG . . 3.400 2.586 2.167 2.932 . 0 0 "[ . 1 . 2]" 2 674 1 17 GLU QG 1 18 CYS H . . 4.380 4.090 3.887 4.324 . 0 0 "[ . 1 . 2]" 2 675 1 17 GLU QG 1 35 HIS HB3 . . 4.580 4.165 3.644 4.580 . 18 0 "[ . 1 . 2]" 2 676 1 17 GLU QG 1 35 HIS HD2 . . 4.620 3.581 2.846 4.167 . 0 0 "[ . 1 . 2]" 2 677 1 20 LYS H 1 20 LYS QD . . 4.660 4.450 4.371 4.495 . 0 0 "[ . 1 . 2]" 2 678 1 20 LYS HA 1 20 LYS QG . . 2.910 2.161 2.143 2.206 . 0 0 "[ . 1 . 2]" 2 679 1 20 LYS HA 1 20 LYS QD . . 3.730 3.708 3.664 3.730 . 0 0 "[ . 1 . 2]" 2 680 1 20 LYS HA 1 20 LYS QE . . 5.140 4.688 4.516 4.879 . 0 0 "[ . 1 . 2]" 2 681 1 20 LYS HB2 1 20 LYS QE . . 4.910 3.980 3.926 4.053 . 0 0 "[ . 1 . 2]" 2 682 1 20 LYS QE 1 20 LYS QG . . 3.100 2.165 2.044 2.300 . 0 0 "[ . 1 . 2]" 2 683 1 20 LYS QG 1 21 ILE H . . 3.290 3.143 2.950 3.284 . 0 0 "[ . 1 . 2]" 2 684 1 20 LYS QG 1 22 PHE QE . . 4.420 3.274 3.117 3.450 . 0 0 "[ . 1 . 2]" 2 685 1 20 LYS QG 1 22 PHE HZ . . 4.100 3.049 2.784 3.297 . 0 0 "[ . 1 . 2]" 2 686 1 20 LYS QG 1 31 HIS HE1 . . 5.040 4.675 4.377 4.871 . 0 0 "[ . 1 . 2]" 2 687 1 20 LYS QD 1 22 PHE QE . . 4.170 3.606 3.401 3.770 . 0 0 "[ . 1 . 2]" 2 688 1 20 LYS QD 1 22 PHE HZ . . 3.380 2.627 2.354 2.890 . 0 0 "[ . 1 . 2]" 2 689 1 20 LYS QD 1 31 HIS HE1 . . 3.310 2.629 2.324 2.889 . 0 0 "[ . 1 . 2]" 2 690 1 20 LYS QE 1 22 PHE QE . . 4.660 3.152 2.663 4.097 . 0 0 "[ . 1 . 2]" 2 691 1 20 LYS QE 1 22 PHE HZ . . 4.600 3.273 2.845 4.025 . 0 0 "[ . 1 . 2]" 2 692 1 24 HIS HE1 1 26 SER QB . . 3.750 2.978 2.595 3.775 0.025 20 0 "[ . 1 . 2]" 2 693 1 25 SER QB 1 28 LEU HB3 . . 4.420 4.030 3.905 4.228 . 0 0 "[ . 1 . 2]" 2 694 1 25 SER QB 1 29 ILE HG12 . . 4.500 3.744 3.587 3.985 . 0 0 "[ . 1 . 2]" 2 695 1 25 SER QB 1 29 ILE HG13 . . 4.940 2.975 2.810 3.147 . 0 0 "[ . 1 . 2]" 2 696 1 25 SER QB 1 29 ILE MD . . 3.910 2.755 2.321 3.029 . 0 0 "[ . 1 . 2]" 2 697 1 26 SER QB 1 27 LEU H . . 4.060 2.205 1.962 3.159 . 0 0 "[ . 1 . 2]" 2 698 1 26 SER QB 1 29 ILE H . . 4.880 4.606 4.485 4.829 . 0 0 "[ . 1 . 2]" 2 699 1 26 SER QB 1 29 ILE HB . . 4.060 4.040 3.963 4.061 0.001 12 0 "[ . 1 . 2]" 2 700 1 26 SER QB 1 29 ILE HG13 . . 4.870 4.596 4.381 4.735 . 0 0 "[ . 1 . 2]" 2 701 1 26 SER QB 1 29 ILE MD . . 3.820 3.609 3.274 3.801 . 0 0 "[ . 1 . 2]" 2 702 1 26 SER QB 1 30 GLU H . . 5.060 4.842 4.738 5.059 . 0 0 "[ . 1 . 2]" 2 703 1 26 SER QB 1 30 GLU QB . . 5.340 5.203 5.001 5.344 0.004 14 0 "[ . 1 . 2]" 2 704 1 27 LEU HA 1 30 GLU QG . . 4.070 3.819 2.905 4.042 . 0 0 "[ . 1 . 2]" 2 705 1 27 LEU MD2 1 30 GLU QG . . 4.660 4.442 3.905 4.646 . 0 0 "[ . 1 . 2]" 2 706 1 29 ILE MG 1 30 GLU QG . . 4.550 3.596 3.389 3.804 . 0 0 "[ . 1 . 2]" 2 707 1 30 GLU HA 1 30 GLU QG . . 3.230 2.775 2.437 2.954 . 0 0 "[ . 1 . 2]" 2 708 1 30 GLU QG 1 31 HIS H . . 4.390 4.248 3.963 4.352 . 0 0 "[ . 1 . 2]" 2 709 1 36 ALA MB 1 37 GLY QA . . 4.190 3.720 3.398 3.929 . 0 0 "[ . 1 . 2]" 2 710 1 38 GLU H 1 38 GLU QB . . 3.560 2.517 2.230 3.170 . 0 0 "[ . 1 . 2]" 2 711 1 38 GLU H 1 38 GLU QG . . 4.700 2.969 1.927 4.083 . 0 0 "[ . 1 . 2]" 2 712 1 38 GLU HA 1 38 GLU QG . . 3.710 2.784 2.200 3.443 . 0 0 "[ . 1 . 2]" 2 713 1 40 GLY QA 1 41 PRO QD . . 3.030 1.989 1.907 2.203 . 0 0 "[ . 1 . 2]" 2 stop_ save_
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