NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
508392 | 2eow | 10207 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2eow 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 10 _Distance_constraint_stats_list.Viol_total 0.111 _Distance_constraint_stats_list.Viol_max 0.001 _Distance_constraint_stats_list.Viol_rms 0.0001 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0000 _Distance_constraint_stats_list.Viol_average_violations_only 0.0006 _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 0.002 0.001 20 0 "[ . 1 . 2]" 1 18 CYS 0.002 0.001 15 0 "[ . 1 . 2]" 1 31 HIS 0.000 0.000 16 0 "[ . 1 . 2]" 1 35 HIS 0.002 0.001 14 0 "[ . 1 . 2]" 2 1 ZN 0.005 0.001 15 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 2.337 2.189 2.390 0.001 15 0 "[ . 1 . 2]" 1 2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.307 3.249 3.444 0.001 20 0 "[ . 1 . 2]" 1 3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.272 2.193 2.389 . 0 0 "[ . 1 . 2]" 1 4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.428 3.249 3.510 0.001 15 0 "[ . 1 . 2]" 1 5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.016 1.901 2.091 . 0 0 "[ . 1 . 2]" 1 6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.976 1.899 2.093 0.001 14 0 "[ . 1 . 2]" 1 7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.879 3.713 3.959 . 0 0 "[ . 1 . 2]" 1 8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.481 3.322 3.720 0.000 16 0 "[ . 1 . 2]" 1 9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.580 3.336 3.719 . 0 0 "[ . 1 . 2]" 1 10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.360 3.320 3.520 . 12 0 "[ . 1 . 2]" 1 11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.619 3.358 3.720 0.000 20 0 "[ . 1 . 2]" 1 12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.067 3.000 3.295 . 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 368 _Distance_constraint_stats_list.Viol_count 61 _Distance_constraint_stats_list.Viol_total 4.913 _Distance_constraint_stats_list.Viol_max 0.040 _Distance_constraint_stats_list.Viol_rms 0.0008 _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 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 10 GLU 0.000 0.000 13 0 "[ . 1 . 2]" 1 11 LYS 0.000 0.000 13 0 "[ . 1 . 2]" 1 12 PRO 0.001 0.000 16 0 "[ . 1 . 2]" 1 13 TYR 0.057 0.040 18 0 "[ . 1 . 2]" 1 14 LYS 0.071 0.040 18 0 "[ . 1 . 2]" 1 15 CYS 0.009 0.003 20 0 "[ . 1 . 2]" 1 16 ASN 0.004 0.004 17 0 "[ . 1 . 2]" 1 17 GLU 0.029 0.009 15 0 "[ . 1 . 2]" 1 18 CYS 0.036 0.009 15 0 "[ . 1 . 2]" 1 19 GLY 0.028 0.017 20 0 "[ . 1 . 2]" 1 20 LYS 0.078 0.032 17 0 "[ . 1 . 2]" 1 21 ALA 0.087 0.032 17 0 "[ . 1 . 2]" 1 22 PHE 0.032 0.007 15 0 "[ . 1 . 2]" 1 23 ARG 0.011 0.004 20 0 "[ . 1 . 2]" 1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 25 ARG 0.001 0.001 8 0 "[ . 1 . 2]" 1 26 SER 0.000 0.000 17 0 "[ . 1 . 2]" 1 27 SER 0.003 0.001 19 0 "[ . 1 . 2]" 1 28 LEU 0.003 0.002 20 0 "[ . 1 . 2]" 1 29 ALA 0.001 0.001 16 0 "[ . 1 . 2]" 1 30 ILE 0.001 0.001 16 0 "[ . 1 . 2]" 1 31 HIS 0.001 0.001 15 0 "[ . 1 . 2]" 1 32 GLN 0.001 0.001 18 0 "[ . 1 . 2]" 1 33 ALA 0.001 0.001 7 0 "[ . 1 . 2]" 1 34 THR 0.006 0.003 20 0 "[ . 1 . 2]" 1 35 HIS 0.003 0.003 20 0 "[ . 1 . 2]" 1 36 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 38 GLU 0.005 0.003 13 0 "[ . 1 . 2]" 1 39 LYS 0.005 0.003 13 0 "[ . 1 . 2]" 1 40 PRO 0.000 0.000 . 0 "[ . 1 . 2]" 1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 43 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 42 GLY H 1 43 PRO HA . . 4.410 4.297 4.156 4.406 . 0 0 "[ . 1 . 2]" 2 2 1 29 ALA H 1 30 ILE H . . 3.240 2.939 2.766 3.003 . 0 0 "[ . 1 . 2]" 2 3 1 26 SER HA 1 29 ALA H . . 3.600 3.442 3.191 3.599 . 0 0 "[ . 1 . 2]" 2 4 1 26 SER QB 1 29 ALA H . . 5.110 4.976 4.688 5.110 . 17 0 "[ . 1 . 2]" 2 5 1 29 ALA H 1 32 GLN HB2 . . 5.500 5.124 4.795 5.382 . 0 0 "[ . 1 . 2]" 2 6 1 28 LEU HB3 1 29 ALA H . . 3.330 2.636 2.500 2.831 . 0 0 "[ . 1 . 2]" 2 7 1 29 ALA H 1 29 ALA MB . . 2.790 2.070 2.023 2.226 . 0 0 "[ . 1 . 2]" 2 8 1 28 LEU HB2 1 29 ALA H . . 4.090 3.968 3.885 4.087 . 0 0 "[ . 1 . 2]" 2 9 1 29 ALA H 1 32 GLN H . . 4.860 4.690 4.582 4.806 . 0 0 "[ . 1 . 2]" 2 10 1 27 SER H 1 29 ALA H . . 4.330 4.172 3.846 4.320 . 0 0 "[ . 1 . 2]" 2 11 1 29 ALA H 1 30 ILE HA . . 5.500 5.456 5.321 5.501 0.001 16 0 "[ . 1 . 2]" 2 12 1 29 ALA H 1 32 GLN QG . . 4.690 4.224 3.897 4.583 . 0 0 "[ . 1 . 2]" 2 13 1 29 ALA H 1 30 ILE HB . . 5.500 4.995 4.930 5.075 . 0 0 "[ . 1 . 2]" 2 14 1 28 LEU MD2 1 29 ALA H . . 4.100 3.857 3.518 4.086 . 0 0 "[ . 1 . 2]" 2 15 1 16 ASN H 1 17 GLU H . . 4.520 2.641 1.961 3.212 . 0 0 "[ . 1 . 2]" 2 16 1 16 ASN HD21 1 17 GLU H . . 5.250 4.166 3.492 4.963 . 0 0 "[ . 1 . 2]" 2 17 1 16 ASN HD22 1 17 GLU H . . 5.250 4.875 4.165 5.254 0.004 17 0 "[ . 1 . 2]" 2 18 1 17 GLU H 1 18 CYS HA . . 5.220 4.826 4.471 5.152 . 0 0 "[ . 1 . 2]" 2 19 1 15 CYS HB3 1 17 GLU H . . 4.360 3.403 3.273 3.669 . 0 0 "[ . 1 . 2]" 2 20 1 17 GLU H 1 17 GLU HG2 . . 4.110 3.145 2.328 4.111 0.001 15 0 "[ . 1 . 2]" 2 21 1 15 CYS HA 1 17 GLU H . . 4.070 3.680 3.288 4.028 . 0 0 "[ . 1 . 2]" 2 22 1 17 GLU H 1 19 GLY HA2 . . 5.060 4.781 4.478 5.060 0.000 17 0 "[ . 1 . 2]" 2 23 1 16 ASN QB 1 17 GLU H . . 4.110 3.835 3.140 4.063 . 0 0 "[ . 1 . 2]" 2 24 1 17 GLU H 1 17 GLU HG3 . . 4.110 3.570 2.494 4.102 . 0 0 "[ . 1 . 2]" 2 25 1 17 GLU H 1 17 GLU HB2 . . 2.940 2.556 2.352 2.769 . 0 0 "[ . 1 . 2]" 2 26 1 38 GLU HG2 1 39 LYS H . . 5.500 4.545 2.963 5.501 0.001 13 0 "[ . 1 . 2]" 2 27 1 38 GLU HG3 1 39 LYS H . . 5.500 4.472 2.677 5.297 . 0 0 "[ . 1 . 2]" 2 28 1 38 GLU HA 1 39 LYS H . . 3.430 2.582 2.137 3.433 0.003 13 0 "[ . 1 . 2]" 2 29 1 39 LYS H 1 40 PRO QD . . 4.630 3.071 2.255 3.434 . 0 0 "[ . 1 . 2]" 2 30 1 39 LYS H 1 39 LYS HB2 . . 4.140 3.024 2.334 3.759 . 0 0 "[ . 1 . 2]" 2 31 1 39 LYS H 1 39 LYS HB3 . . 4.140 3.238 2.527 4.055 . 0 0 "[ . 1 . 2]" 2 32 1 39 LYS H 1 39 LYS HG2 . . 4.710 3.778 1.941 4.711 0.001 6 0 "[ . 1 . 2]" 2 33 1 39 LYS H 1 39 LYS HG3 . . 4.710 3.823 1.901 4.710 . 0 0 "[ . 1 . 2]" 2 34 1 32 GLN H 1 35 HIS HD2 . . 4.960 4.826 4.467 4.959 . 0 0 "[ . 1 . 2]" 2 35 1 28 LEU HA 1 32 GLN H . . 4.570 4.370 4.042 4.552 . 0 0 "[ . 1 . 2]" 2 36 1 32 GLN QG 1 33 ALA H . . 4.570 4.276 4.102 4.431 . 0 0 "[ . 1 . 2]" 2 37 1 32 GLN H 1 33 ALA H . . 3.170 2.770 2.711 2.802 . 0 0 "[ . 1 . 2]" 2 38 1 10 GLU H 1 11 LYS H . . 4.630 3.803 2.626 4.629 . 0 0 "[ . 1 . 2]" 2 39 1 32 GLN H 1 32 GLN HE21 . . 4.860 4.568 3.541 4.861 0.001 18 0 "[ . 1 . 2]" 2 40 1 33 ALA H 1 34 THR H . . 3.140 2.702 2.635 2.771 . 0 0 "[ . 1 . 2]" 2 41 1 31 HIS HD2 1 32 GLN H . . 4.150 3.666 3.388 4.021 . 0 0 "[ . 1 . 2]" 2 42 1 29 ALA HA 1 32 GLN H . . 3.880 3.192 3.025 3.487 . 0 0 "[ . 1 . 2]" 2 43 1 9 GLY QA 1 10 GLU H . . 3.540 2.330 2.117 2.715 . 0 0 "[ . 1 . 2]" 2 44 1 34 THR H 1 35 HIS HB3 . . 5.500 5.466 5.369 5.503 0.003 20 0 "[ . 1 . 2]" 2 45 1 31 HIS HB3 1 32 GLN H . . 3.520 2.630 2.337 2.794 . 0 0 "[ . 1 . 2]" 2 46 1 31 HIS HB3 1 33 ALA H . . 4.920 4.753 4.631 4.843 . 0 0 "[ . 1 . 2]" 2 47 1 32 GLN H 1 32 GLN QG . . 3.270 2.199 2.004 2.442 . 0 0 "[ . 1 . 2]" 2 48 1 32 GLN H 1 32 GLN HB2 . . 3.290 2.505 2.410 2.606 . 0 0 "[ . 1 . 2]" 2 49 1 32 GLN HB2 1 33 ALA H . . 3.730 3.145 2.987 3.231 . 0 0 "[ . 1 . 2]" 2 50 1 32 GLN H 1 32 GLN HB3 . . 3.810 3.590 3.579 3.597 . 0 0 "[ . 1 . 2]" 2 51 1 32 GLN HB3 1 33 ALA H . . 4.180 3.992 3.917 4.090 . 0 0 "[ . 1 . 2]" 2 52 1 30 ILE HB 1 32 GLN H . . 5.500 5.145 5.034 5.329 . 0 0 "[ . 1 . 2]" 2 53 1 33 ALA H 1 33 ALA MB . . 2.760 2.226 2.035 2.281 . 0 0 "[ . 1 . 2]" 2 54 1 28 LEU HG 1 32 GLN H . . 4.770 3.997 3.700 4.344 . 0 0 "[ . 1 . 2]" 2 55 1 32 GLN H 1 33 ALA MB . . 5.220 4.416 4.294 4.475 . 0 0 "[ . 1 . 2]" 2 56 1 32 GLN H 1 34 THR MG . . 4.900 4.712 4.495 4.896 . 0 0 "[ . 1 . 2]" 2 57 1 33 ALA H 1 34 THR MG . . 4.260 3.911 3.338 4.261 0.001 7 0 "[ . 1 . 2]" 2 58 1 28 LEU MD1 1 32 GLN H . . 4.680 4.247 3.886 4.670 . 0 0 "[ . 1 . 2]" 2 59 1 30 ILE MG 1 33 ALA H . . 4.820 4.602 4.401 4.794 . 0 0 "[ . 1 . 2]" 2 60 1 32 GLN H 1 34 THR H . . 4.580 4.365 4.296 4.447 . 0 0 "[ . 1 . 2]" 2 61 1 34 THR H 1 35 HIS H . . 2.870 1.976 1.880 2.057 . 0 0 "[ . 1 . 2]" 2 62 1 34 THR H 1 35 HIS HD2 . . 5.100 4.168 3.684 4.478 . 0 0 "[ . 1 . 2]" 2 63 1 32 GLN HA 1 34 THR H . . 4.100 3.279 3.230 3.383 . 0 0 "[ . 1 . 2]" 2 64 1 34 THR H 1 35 HIS HB2 . . 4.690 3.973 3.848 4.049 . 0 0 "[ . 1 . 2]" 2 65 1 32 GLN HB2 1 34 THR H . . 5.250 4.902 4.854 4.957 . 0 0 "[ . 1 . 2]" 2 66 1 32 GLN HB3 1 34 THR H . . 5.140 4.810 4.735 4.911 . 0 0 "[ . 1 . 2]" 2 67 1 33 ALA MB 1 34 THR H . . 3.550 3.428 3.039 3.493 . 0 0 "[ . 1 . 2]" 2 68 1 34 THR H 1 34 THR MG . . 3.100 2.485 2.157 2.827 . 0 0 "[ . 1 . 2]" 2 69 1 38 GLU H 1 38 GLU HG2 . . 5.500 3.830 2.178 5.111 . 0 0 "[ . 1 . 2]" 2 70 1 38 GLU H 1 38 GLU HG3 . . 5.500 3.754 2.575 5.143 . 0 0 "[ . 1 . 2]" 2 71 1 38 GLU H 1 38 GLU HB2 . . 4.120 2.923 2.225 3.996 . 0 0 "[ . 1 . 2]" 2 72 1 31 HIS H 1 32 GLN H . . 3.210 2.546 2.389 2.696 . 0 0 "[ . 1 . 2]" 2 73 1 22 PHE QE 1 31 HIS H . . 4.670 4.102 3.551 4.653 . 0 0 "[ . 1 . 2]" 2 74 1 31 HIS H 1 31 HIS HD2 . . 5.260 4.780 4.597 5.168 . 0 0 "[ . 1 . 2]" 2 75 1 22 PHE HZ 1 31 HIS H . . 4.870 4.471 4.060 4.870 . 0 0 "[ . 1 . 2]" 2 76 1 28 LEU HA 1 31 HIS H . . 3.950 3.722 3.572 3.830 . 0 0 "[ . 1 . 2]" 2 77 1 31 HIS H 1 31 HIS HB3 . . 2.960 2.273 2.198 2.505 . 0 0 "[ . 1 . 2]" 2 78 1 31 HIS H 1 31 HIS HB2 . . 3.060 2.897 2.579 3.036 . 0 0 "[ . 1 . 2]" 2 79 1 31 HIS H 1 32 GLN HB2 . . 4.920 4.604 4.458 4.817 . 0 0 "[ . 1 . 2]" 2 80 1 30 ILE HB 1 31 HIS H . . 3.780 2.697 2.595 2.830 . 0 0 "[ . 1 . 2]" 2 81 1 30 ILE H 1 30 ILE MG . . 4.050 3.776 3.766 3.785 . 0 0 "[ . 1 . 2]" 2 82 1 30 ILE MG 1 31 HIS H . . 4.260 3.548 3.445 3.681 . 0 0 "[ . 1 . 2]" 2 83 1 31 HIS H 1 33 ALA H . . 3.990 3.875 3.822 3.971 . 0 0 "[ . 1 . 2]" 2 84 1 32 GLN H 1 35 HIS H . . 5.500 5.441 4.886 5.500 . 0 0 "[ . 1 . 2]" 2 85 1 35 HIS H 1 35 HIS HD2 . . 4.040 3.247 2.847 3.445 . 0 0 "[ . 1 . 2]" 2 86 1 32 GLN HA 1 35 HIS H . . 3.980 3.347 2.694 3.437 . 0 0 "[ . 1 . 2]" 2 87 1 35 HIS H 1 35 HIS HB3 . . 3.780 3.558 3.504 3.605 . 0 0 "[ . 1 . 2]" 2 88 1 35 HIS H 1 35 HIS HB2 . . 3.120 2.293 2.213 2.369 . 0 0 "[ . 1 . 2]" 2 89 1 30 ILE H 1 30 ILE HB . . 3.140 2.683 2.624 2.732 . 0 0 "[ . 1 . 2]" 2 90 1 30 ILE H 1 30 ILE HG13 . . 3.870 2.065 1.899 3.493 . 0 0 "[ . 1 . 2]" 2 91 1 33 ALA MB 1 35 HIS H . . 5.010 4.889 4.555 4.985 . 0 0 "[ . 1 . 2]" 2 92 1 29 ALA MB 1 30 ILE H . . 3.220 2.322 2.105 2.512 . 0 0 "[ . 1 . 2]" 2 93 1 34 THR MG 1 35 HIS H . . 4.230 2.968 2.079 4.008 . 0 0 "[ . 1 . 2]" 2 94 1 30 ILE H 1 30 ILE HG12 . . 3.870 3.260 1.904 3.454 . 0 0 "[ . 1 . 2]" 2 95 1 24 ALA H 1 27 SER HA . . 5.500 5.444 5.247 5.497 . 0 0 "[ . 1 . 2]" 2 96 1 13 TYR H 1 22 PHE H . . 3.850 3.795 3.642 3.851 0.001 16 0 "[ . 1 . 2]" 2 97 1 13 TYR H 1 14 LYS H . . 4.480 4.433 4.311 4.520 0.040 18 0 "[ . 1 . 2]" 2 98 1 22 PHE QD 1 24 ALA H . . 4.890 4.668 4.456 4.822 . 0 0 "[ . 1 . 2]" 2 99 1 13 TYR H 1 22 PHE QD . . 5.500 5.205 4.881 5.458 . 0 0 "[ . 1 . 2]" 2 100 1 13 TYR H 1 13 TYR QD . . 3.420 3.151 2.643 3.405 . 0 0 "[ . 1 . 2]" 2 101 1 24 ALA H 1 27 SER H . . 4.510 4.008 3.765 4.223 . 0 0 "[ . 1 . 2]" 2 102 1 13 TYR H 1 21 ALA HA . . 5.260 4.948 4.658 5.200 . 0 0 "[ . 1 . 2]" 2 103 1 13 TYR H 1 14 LYS HA . . 5.280 5.036 4.908 5.165 . 0 0 "[ . 1 . 2]" 2 104 1 24 ALA H 1 27 SER HB2 . . 4.310 2.658 2.402 3.360 . 0 0 "[ . 1 . 2]" 2 105 1 24 ALA H 1 27 SER HB3 . . 4.310 3.549 2.515 4.016 . 0 0 "[ . 1 . 2]" 2 106 1 12 PRO QD 1 13 TYR H . . 3.470 2.655 2.602 2.710 . 0 0 "[ . 1 . 2]" 2 107 1 22 PHE HB3 1 24 ALA H . . 3.360 2.855 2.607 3.057 . 0 0 "[ . 1 . 2]" 2 108 1 13 TYR H 1 13 TYR HB3 . . 4.010 3.748 3.546 3.927 . 0 0 "[ . 1 . 2]" 2 109 1 13 TYR H 1 13 TYR HB2 . . 3.210 2.610 2.330 2.901 . 0 0 "[ . 1 . 2]" 2 110 1 22 PHE HB2 1 24 ALA H . . 3.600 3.248 2.801 3.600 . 0 0 "[ . 1 . 2]" 2 111 1 23 ARG HB3 1 24 ALA H . . 4.440 3.463 2.678 4.411 . 0 0 "[ . 1 . 2]" 2 112 1 12 PRO HB3 1 13 TYR H . . 4.150 3.982 3.877 4.150 0.000 20 0 "[ . 1 . 2]" 2 113 1 23 ARG QG 1 24 ALA H . . 4.540 3.983 1.984 4.540 . 0 0 "[ . 1 . 2]" 2 114 1 24 ALA H 1 24 ALA MB . . 3.110 2.593 2.431 2.839 . 0 0 "[ . 1 . 2]" 2 115 1 12 PRO HB2 1 13 TYR H . . 4.150 3.060 2.876 3.351 . 0 0 "[ . 1 . 2]" 2 116 1 22 PHE H 1 24 ALA H . . 5.500 5.304 4.780 5.489 . 0 0 "[ . 1 . 2]" 2 117 1 13 TYR H 1 23 ARG HA . . 4.250 4.177 3.911 4.254 0.004 20 0 "[ . 1 . 2]" 2 118 1 24 ALA H 1 28 LEU HB2 . . 5.500 5.277 4.639 5.490 . 0 0 "[ . 1 . 2]" 2 119 1 26 SER QB 1 27 SER H . . 4.130 2.809 2.382 3.450 . 0 0 "[ . 1 . 2]" 2 120 1 22 PHE HB3 1 27 SER H . . 5.190 4.609 4.111 4.959 . 0 0 "[ . 1 . 2]" 2 121 1 25 ARG HA 1 27 SER H . . 4.970 4.209 3.713 4.527 . 0 0 "[ . 1 . 2]" 2 122 1 27 SER H 1 28 LEU HB3 . . 4.950 4.696 4.404 4.906 . 0 0 "[ . 1 . 2]" 2 123 1 24 ALA MB 1 27 SER H . . 3.330 2.641 2.034 3.060 . 0 0 "[ . 1 . 2]" 2 124 1 27 SER H 1 28 LEU HB2 . . 5.500 5.219 4.941 5.450 . 0 0 "[ . 1 . 2]" 2 125 1 22 PHE H 1 23 ARG HA . . 5.160 5.051 4.891 5.163 0.003 18 0 "[ . 1 . 2]" 2 126 1 22 PHE H 1 22 PHE QD . . 3.300 2.138 1.901 2.418 . 0 0 "[ . 1 . 2]" 2 127 1 22 PHE H 1 22 PHE QE . . 4.430 4.261 4.074 4.427 . 0 0 "[ . 1 . 2]" 2 128 1 21 ALA HA 1 22 PHE H . . 2.930 2.156 2.141 2.200 . 0 0 "[ . 1 . 2]" 2 129 1 14 LYS HA 1 22 PHE H . . 3.890 3.289 2.450 3.867 . 0 0 "[ . 1 . 2]" 2 130 1 22 PHE H 1 22 PHE HB3 . . 3.810 3.758 3.703 3.817 0.007 15 0 "[ . 1 . 2]" 2 131 1 13 TYR HB3 1 22 PHE H . . 4.440 3.937 3.563 4.389 . 0 0 "[ . 1 . 2]" 2 132 1 22 PHE H 1 22 PHE HB2 . . 3.350 2.690 2.565 2.854 . 0 0 "[ . 1 . 2]" 2 133 1 21 ALA MB 1 22 PHE H . . 3.430 3.133 2.940 3.288 . 0 0 "[ . 1 . 2]" 2 134 1 22 PHE H 1 28 LEU MD1 . . 4.400 3.917 3.366 4.372 . 0 0 "[ . 1 . 2]" 2 135 1 12 PRO QD 1 22 PHE H . . 5.430 4.759 4.469 5.105 . 0 0 "[ . 1 . 2]" 2 136 1 35 HIS HB2 1 36 SER H . . 5.320 3.854 2.157 4.572 . 0 0 "[ . 1 . 2]" 2 137 1 35 HIS H 1 36 SER H . . 4.340 3.402 2.408 4.335 . 0 0 "[ . 1 . 2]" 2 138 1 15 CYS H 1 18 CYS H . . 5.500 5.382 4.972 5.503 0.003 15 0 "[ . 1 . 2]" 2 139 1 17 GLU H 1 18 CYS H . . 2.940 2.228 1.834 2.557 . 0 0 "[ . 1 . 2]" 2 140 1 18 CYS H 1 19 GLY H . . 2.750 2.094 1.979 2.212 . 0 0 "[ . 1 . 2]" 2 141 1 15 CYS H 1 22 PHE QD . . 4.650 4.017 3.582 4.259 . 0 0 "[ . 1 . 2]" 2 142 1 15 CYS HA 1 18 CYS H . . 5.360 4.904 4.500 5.075 . 0 0 "[ . 1 . 2]" 2 143 1 16 ASN HA 1 18 CYS H . . 5.500 4.580 4.236 4.940 . 0 0 "[ . 1 . 2]" 2 144 1 15 CYS H 1 19 GLY HA2 . . 5.040 4.042 3.407 4.496 . 0 0 "[ . 1 . 2]" 2 145 1 18 CYS H 1 19 GLY HA2 . . 4.330 4.211 4.027 4.339 0.009 18 0 "[ . 1 . 2]" 2 146 1 15 CYS HB3 1 18 CYS H . . 3.580 3.007 2.455 3.341 . 0 0 "[ . 1 . 2]" 2 147 1 18 CYS H 1 18 CYS HB3 . . 3.940 3.094 2.932 3.303 . 0 0 "[ . 1 . 2]" 2 148 1 18 CYS H 1 18 CYS HB2 . . 3.940 3.734 3.651 3.808 . 0 0 "[ . 1 . 2]" 2 149 1 17 GLU HG2 1 18 CYS H . . 4.860 4.479 4.130 4.859 . 0 0 "[ . 1 . 2]" 2 150 1 17 GLU HG3 1 18 CYS H . . 4.860 4.602 4.109 4.869 0.009 18 0 "[ . 1 . 2]" 2 151 1 17 GLU HB2 1 18 CYS H . . 3.110 2.490 2.262 2.726 . 0 0 "[ . 1 . 2]" 2 152 1 15 CYS H 1 22 PHE H . . 4.900 4.809 4.525 4.903 0.003 20 0 "[ . 1 . 2]" 2 153 1 14 LYS H 1 15 CYS H . . 4.460 4.249 4.006 4.401 . 0 0 "[ . 1 . 2]" 2 154 1 15 CYS H 1 22 PHE QE . . 4.090 3.383 2.620 3.945 . 0 0 "[ . 1 . 2]" 2 155 1 15 CYS H 1 21 ALA HA . . 3.900 3.475 3.097 3.762 . 0 0 "[ . 1 . 2]" 2 156 1 14 LYS HA 1 15 CYS H . . 2.870 2.212 2.140 2.359 . 0 0 "[ . 1 . 2]" 2 157 1 15 CYS H 1 15 CYS HB3 . . 3.140 2.621 2.493 2.796 . 0 0 "[ . 1 . 2]" 2 158 1 15 CYS H 1 15 CYS HB2 . . 3.210 2.544 2.398 2.709 . 0 0 "[ . 1 . 2]" 2 159 1 14 LYS HB2 1 15 CYS H . . 5.000 4.061 2.632 4.334 . 0 0 "[ . 1 . 2]" 2 160 1 14 LYS HB3 1 15 CYS H . . 5.000 3.947 2.885 4.285 . 0 0 "[ . 1 . 2]" 2 161 1 14 LYS QG 1 15 CYS H . . 3.810 2.582 2.141 3.401 . 0 0 "[ . 1 . 2]" 2 162 1 15 CYS H 1 28 LEU MD1 . . 3.770 3.333 2.969 3.764 . 0 0 "[ . 1 . 2]" 2 163 1 13 TYR QD 1 14 LYS H . . 4.040 3.675 2.781 4.040 0.000 15 0 "[ . 1 . 2]" 2 164 1 14 LYS H 1 21 ALA HA . . 4.940 4.674 4.260 4.928 . 0 0 "[ . 1 . 2]" 2 165 1 13 TYR HA 1 14 LYS H . . 2.750 2.286 2.157 2.536 . 0 0 "[ . 1 . 2]" 2 166 1 13 TYR HB3 1 14 LYS H . . 3.800 2.782 2.147 3.235 . 0 0 "[ . 1 . 2]" 2 167 1 13 TYR HB2 1 14 LYS H . . 4.370 3.929 3.392 4.224 . 0 0 "[ . 1 . 2]" 2 168 1 14 LYS H 1 14 LYS QG . . 4.350 4.064 2.787 4.281 . 0 0 "[ . 1 . 2]" 2 169 1 14 LYS H 1 28 LEU MD1 . . 4.170 3.444 2.432 4.075 . 0 0 "[ . 1 . 2]" 2 170 1 14 LYS H 1 28 LEU MD2 . . 4.520 3.548 2.616 4.490 . 0 0 "[ . 1 . 2]" 2 171 1 15 CYS HA 1 19 GLY H . . 5.190 4.871 4.399 5.166 . 0 0 "[ . 1 . 2]" 2 172 1 16 ASN HA 1 19 GLY H . . 5.470 4.745 4.250 5.008 . 0 0 "[ . 1 . 2]" 2 173 1 15 CYS HB2 1 19 GLY H . . 4.380 3.983 3.536 4.363 . 0 0 "[ . 1 . 2]" 2 174 1 15 CYS H 1 19 GLY H . . 4.450 4.181 3.607 4.449 . 0 0 "[ . 1 . 2]" 2 175 1 17 GLU H 1 19 GLY H . . 3.810 3.493 3.158 3.752 . 0 0 "[ . 1 . 2]" 2 176 1 15 CYS HB3 1 19 GLY H . . 3.520 2.266 1.903 2.623 . 0 0 "[ . 1 . 2]" 2 177 1 24 ALA MB 1 25 ARG H . . 4.560 2.546 2.079 3.145 . 0 0 "[ . 1 . 2]" 2 178 1 17 GLU HB2 1 19 GLY H . . 4.800 4.438 4.261 4.588 . 0 0 "[ . 1 . 2]" 2 179 1 19 GLY H 1 20 LYS HB2 . . 5.500 3.947 3.703 4.522 . 0 0 "[ . 1 . 2]" 2 180 1 14 LYS QG 1 19 GLY H . . 5.500 4.756 4.296 5.517 0.017 20 0 "[ . 1 . 2]" 2 181 1 19 GLY H 1 20 LYS HB3 . . 5.500 4.742 3.949 5.416 . 0 0 "[ . 1 . 2]" 2 182 1 15 CYS HA 1 32 GLN HE21 . . 4.670 3.830 3.118 4.505 . 0 0 "[ . 1 . 2]" 2 183 1 32 GLN HE22 1 32 GLN QG . . 3.750 3.218 3.216 3.224 . 0 0 "[ . 1 . 2]" 2 184 1 28 LEU HG 1 32 GLN HE21 . . 4.480 2.439 1.904 2.872 . 0 0 "[ . 1 . 2]" 2 185 1 28 LEU HG 1 32 GLN HE22 . . 4.610 3.905 3.255 4.357 . 0 0 "[ . 1 . 2]" 2 186 1 28 LEU MD1 1 32 GLN HE21 . . 4.090 2.324 1.919 2.850 . 0 0 "[ . 1 . 2]" 2 187 1 28 LEU MD2 1 32 GLN HE21 . . 4.550 2.530 1.951 3.405 . 0 0 "[ . 1 . 2]" 2 188 1 28 LEU MD1 1 32 GLN HE22 . . 4.230 3.414 2.889 4.066 . 0 0 "[ . 1 . 2]" 2 189 1 28 LEU MD2 1 32 GLN HE22 . . 4.490 3.324 2.062 4.357 . 0 0 "[ . 1 . 2]" 2 190 1 15 CYS HA 1 32 GLN HE22 . . 5.080 3.975 2.800 5.080 . 0 0 "[ . 1 . 2]" 2 191 1 32 GLN HA 1 32 GLN HE21 . . 5.160 4.534 3.602 5.071 . 0 0 "[ . 1 . 2]" 2 192 1 28 LEU HB3 1 32 GLN HE21 . . 5.390 4.849 4.284 5.191 . 0 0 "[ . 1 . 2]" 2 193 1 15 CYS H 1 21 ALA H . . 5.040 4.693 4.485 4.912 . 0 0 "[ . 1 . 2]" 2 194 1 21 ALA H 1 22 PHE H . . 4.490 4.372 4.115 4.493 0.003 14 0 "[ . 1 . 2]" 2 195 1 20 LYS H 1 21 ALA H . . 4.700 4.477 4.258 4.623 . 0 0 "[ . 1 . 2]" 2 196 1 20 LYS HA 1 21 ALA H . . 2.690 2.231 2.141 2.573 . 0 0 "[ . 1 . 2]" 2 197 1 20 LYS QD 1 21 ALA H . . 3.370 2.930 2.332 3.402 0.032 17 0 "[ . 1 . 2]" 2 198 1 21 ALA H 1 21 ALA MB . . 2.950 2.368 2.119 2.686 . 0 0 "[ . 1 . 2]" 2 199 1 10 GLU HA 1 11 LYS H . . 3.230 2.395 2.138 2.889 . 0 0 "[ . 1 . 2]" 2 200 1 11 LYS H 1 11 LYS QG . . 4.460 2.946 1.894 4.242 . 0 0 "[ . 1 . 2]" 2 201 1 28 LEU H 1 29 ALA H . . 3.060 2.569 2.458 2.821 . 0 0 "[ . 1 . 2]" 2 202 1 24 ALA H 1 28 LEU H . . 4.900 4.443 4.004 4.680 . 0 0 "[ . 1 . 2]" 2 203 1 28 LEU H 1 30 ILE H . . 4.810 4.503 4.367 4.637 . 0 0 "[ . 1 . 2]" 2 204 1 27 SER H 1 28 LEU H . . 3.260 2.642 2.375 2.929 . 0 0 "[ . 1 . 2]" 2 205 1 27 SER HB2 1 28 LEU H . . 3.910 3.022 2.536 3.826 . 0 0 "[ . 1 . 2]" 2 206 1 27 SER HB3 1 28 LEU H . . 3.910 3.372 2.370 3.866 . 0 0 "[ . 1 . 2]" 2 207 1 22 PHE HB3 1 28 LEU H . . 4.230 3.819 3.284 4.223 . 0 0 "[ . 1 . 2]" 2 208 1 22 PHE HB2 1 28 LEU H . . 3.970 3.595 3.274 3.952 . 0 0 "[ . 1 . 2]" 2 209 1 28 LEU H 1 28 LEU HB3 . . 3.080 2.327 2.258 2.414 . 0 0 "[ . 1 . 2]" 2 210 1 24 ALA MB 1 28 LEU H . . 4.760 4.402 4.009 4.617 . 0 0 "[ . 1 . 2]" 2 211 1 28 LEU H 1 28 LEU HG . . 5.110 4.350 4.279 4.420 . 0 0 "[ . 1 . 2]" 2 212 1 28 LEU H 1 28 LEU HB2 . . 3.190 2.740 2.608 2.857 . 0 0 "[ . 1 . 2]" 2 213 1 28 LEU H 1 28 LEU MD1 . . 4.680 4.253 4.122 4.342 . 0 0 "[ . 1 . 2]" 2 214 1 15 CYS H 1 20 LYS H . . 4.080 3.136 2.764 3.355 . 0 0 "[ . 1 . 2]" 2 215 1 17 GLU H 1 20 LYS H . . 5.270 4.798 4.373 5.272 0.002 17 0 "[ . 1 . 2]" 2 216 1 20 LYS H 1 22 PHE QE . . 4.580 4.307 3.812 4.569 . 0 0 "[ . 1 . 2]" 2 217 1 15 CYS HB3 1 20 LYS H . . 3.290 1.981 1.900 2.242 . 0 0 "[ . 1 . 2]" 2 218 1 15 CYS HB2 1 20 LYS H . . 3.620 3.199 2.853 3.593 . 0 0 "[ . 1 . 2]" 2 219 1 20 LYS H 1 20 LYS HB2 . . 3.570 2.472 2.180 2.960 . 0 0 "[ . 1 . 2]" 2 220 1 20 LYS H 1 20 LYS HB3 . . 3.570 3.022 2.391 3.554 . 0 0 "[ . 1 . 2]" 2 221 1 20 LYS H 1 20 LYS HG3 . . 4.800 4.204 3.469 4.644 . 0 0 "[ . 1 . 2]" 2 222 1 18 CYS HA 1 20 LYS H . . 5.500 5.221 4.857 5.494 . 0 0 "[ . 1 . 2]" 2 223 1 20 LYS H 1 21 ALA HA . . 5.500 5.209 4.927 5.514 0.014 20 0 "[ . 1 . 2]" 2 224 1 15 CYS HA 1 20 LYS H . . 4.890 4.752 4.600 4.890 . 0 0 "[ . 1 . 2]" 2 225 1 23 ARG H 1 24 ALA H . . 4.390 2.187 1.912 2.710 . 0 0 "[ . 1 . 2]" 2 226 1 13 TYR QD 1 24 ALA H . . 4.710 3.954 3.301 4.698 . 0 0 "[ . 1 . 2]" 2 227 1 23 ARG HB2 1 24 ALA H . . 4.440 3.795 2.847 4.421 . 0 0 "[ . 1 . 2]" 2 228 1 29 ALA H 1 31 HIS H . . 4.510 4.154 3.995 4.298 . 0 0 "[ . 1 . 2]" 2 229 1 34 THR H 1 34 THR HB . . 3.770 3.219 2.704 3.771 0.001 19 0 "[ . 1 . 2]" 2 230 1 38 GLU H 1 38 GLU HB3 . . 4.120 3.268 2.608 4.091 . 0 0 "[ . 1 . 2]" 2 231 1 22 PHE HB3 1 27 SER HB2 . . 4.450 2.601 2.002 3.538 . 0 0 "[ . 1 . 2]" 2 232 1 30 ILE HA 1 33 ALA MB . . 4.060 3.218 2.670 3.561 . 0 0 "[ . 1 . 2]" 2 233 1 22 PHE HB2 1 24 ALA MB . . 5.310 4.976 4.718 5.163 . 0 0 "[ . 1 . 2]" 2 234 1 22 PHE HB2 1 28 LEU HB2 . . 4.400 2.808 2.278 3.194 . 0 0 "[ . 1 . 2]" 2 235 1 28 LEU H 1 29 ALA MB . . 4.390 4.133 4.002 4.379 . 0 0 "[ . 1 . 2]" 2 236 1 23 ARG HA 1 23 ARG QD . . 4.470 3.583 2.094 4.470 . 0 0 "[ . 1 . 2]" 2 237 1 30 ILE MG 1 31 HIS HA . . 4.360 3.575 3.437 3.714 . 0 0 "[ . 1 . 2]" 2 238 1 30 ILE HA 1 30 ILE MG . . 3.650 2.417 2.355 2.468 . 0 0 "[ . 1 . 2]" 2 239 1 22 PHE HB2 1 28 LEU HB3 . . 4.670 4.186 3.676 4.500 . 0 0 "[ . 1 . 2]" 2 240 1 13 TYR QE 1 25 ARG QG . . 4.230 2.984 1.980 4.212 . 0 0 "[ . 1 . 2]" 2 241 1 30 ILE H 1 30 ILE MD . . 4.180 3.179 2.768 3.391 . 0 0 "[ . 1 . 2]" 2 242 1 30 ILE HA 1 30 ILE MD . . 4.160 3.687 1.964 3.887 . 0 0 "[ . 1 . 2]" 2 243 1 13 TYR HB2 1 28 LEU HB2 . . 4.560 3.383 2.686 3.845 . 0 0 "[ . 1 . 2]" 2 244 1 13 TYR HB3 1 28 LEU MD1 . . 4.130 2.987 2.258 3.497 . 0 0 "[ . 1 . 2]" 2 245 1 13 TYR HB2 1 28 LEU MD1 . . 4.700 3.966 3.226 4.653 . 0 0 "[ . 1 . 2]" 2 246 1 13 TYR HB3 1 28 LEU HB2 . . 4.530 2.871 2.150 3.160 . 0 0 "[ . 1 . 2]" 2 247 1 30 ILE HA 1 30 ILE HG12 . . 4.080 2.785 2.635 3.155 . 0 0 "[ . 1 . 2]" 2 248 1 34 THR HA 1 34 THR MG . . 3.440 2.808 2.271 3.189 . 0 0 "[ . 1 . 2]" 2 249 1 22 PHE QD 1 27 SER HB2 . . 4.220 3.512 3.078 4.093 . 0 0 "[ . 1 . 2]" 2 250 1 22 PHE QD 1 27 SER HB3 . . 4.220 2.250 1.999 3.177 . 0 0 "[ . 1 . 2]" 2 251 1 22 PHE HB3 1 27 SER HB3 . . 4.450 2.268 2.001 2.607 . 0 0 "[ . 1 . 2]" 2 252 1 18 CYS HB3 1 35 HIS HE1 . . 4.390 2.284 2.001 2.620 . 0 0 "[ . 1 . 2]" 2 253 1 18 CYS HB2 1 35 HIS HE1 . . 4.390 4.012 3.732 4.332 . 0 0 "[ . 1 . 2]" 2 254 1 31 HIS HD2 1 32 GLN QG . . 4.290 3.371 3.037 3.864 . 0 0 "[ . 1 . 2]" 2 255 1 29 ALA HA 1 32 GLN QG . . 4.580 2.609 2.237 3.164 . 0 0 "[ . 1 . 2]" 2 256 1 28 LEU HG 1 32 GLN QG . . 3.920 2.312 2.005 2.662 . 0 0 "[ . 1 . 2]" 2 257 1 17 GLU HB3 1 35 HIS HE1 . . 4.140 2.935 2.422 3.968 . 0 0 "[ . 1 . 2]" 2 258 1 28 LEU MD2 1 32 GLN QG . . 4.340 3.298 2.853 3.836 . 0 0 "[ . 1 . 2]" 2 259 1 27 SER HA 1 30 ILE H . . 4.260 4.014 3.514 4.255 . 0 0 "[ . 1 . 2]" 2 260 1 27 SER HA 1 30 ILE HB . . 4.040 3.488 3.119 3.857 . 0 0 "[ . 1 . 2]" 2 261 1 27 SER HA 1 30 ILE MD . . 4.120 2.520 2.125 4.113 . 0 0 "[ . 1 . 2]" 2 262 1 26 SER HA 1 29 ALA MB . . 3.720 2.570 2.339 2.749 . 0 0 "[ . 1 . 2]" 2 263 1 31 HIS HD2 1 32 GLN HA . . 4.310 3.799 3.329 4.309 . 0 0 "[ . 1 . 2]" 2 264 1 32 GLN HA 1 35 HIS HD2 . . 3.840 2.627 2.081 2.985 . 0 0 "[ . 1 . 2]" 2 265 1 32 GLN HA 1 32 GLN QG . . 3.720 2.612 2.229 2.897 . 0 0 "[ . 1 . 2]" 2 266 1 32 GLN HA 1 33 ALA MB . . 5.010 4.956 4.915 4.969 . 0 0 "[ . 1 . 2]" 2 267 1 25 ARG HA 1 28 LEU H . . 4.420 3.392 3.077 3.865 . 0 0 "[ . 1 . 2]" 2 268 1 13 TYR QD 1 25 ARG HA . . 4.640 3.451 2.797 4.126 . 0 0 "[ . 1 . 2]" 2 269 1 25 ARG HA 1 28 LEU HB3 . . 4.010 2.904 2.324 3.950 . 0 0 "[ . 1 . 2]" 2 270 1 25 ARG HA 1 28 LEU MD2 . . 4.410 3.466 3.023 4.382 . 0 0 "[ . 1 . 2]" 2 271 1 20 LYS HA 1 20 LYS QD . . 4.220 2.457 1.992 3.136 . 0 0 "[ . 1 . 2]" 2 272 1 12 PRO QD 1 23 ARG HA . . 3.880 2.974 2.056 3.880 0.000 16 0 "[ . 1 . 2]" 2 273 1 22 PHE QE 1 28 LEU HA . . 4.750 3.061 2.924 3.222 . 0 0 "[ . 1 . 2]" 2 274 1 13 TYR HB3 1 28 LEU HA . . 5.270 5.115 4.434 5.272 0.002 20 0 "[ . 1 . 2]" 2 275 1 28 LEU HA 1 28 LEU HG . . 4.220 3.084 2.957 3.183 . 0 0 "[ . 1 . 2]" 2 276 1 28 LEU HA 1 28 LEU MD1 . . 3.470 2.496 2.175 2.714 . 0 0 "[ . 1 . 2]" 2 277 1 15 CYS HB2 1 31 HIS HD2 . . 3.830 2.813 2.013 3.070 . 0 0 "[ . 1 . 2]" 2 278 1 15 CYS HB3 1 31 HIS HD2 . . 4.200 4.050 3.273 4.200 0.000 15 0 "[ . 1 . 2]" 2 279 1 15 CYS HB3 1 28 LEU MD1 . . 4.330 4.005 3.749 4.318 . 0 0 "[ . 1 . 2]" 2 280 1 29 ALA HA 1 31 HIS H . . 5.120 4.073 3.921 4.226 . 0 0 "[ . 1 . 2]" 2 281 1 29 ALA HA 1 32 GLN HB2 . . 4.080 2.494 2.162 2.775 . 0 0 "[ . 1 . 2]" 2 282 1 29 ALA HA 1 32 GLN HB3 . . 4.480 4.043 3.783 4.385 . 0 0 "[ . 1 . 2]" 2 283 1 13 TYR HA 1 13 TYR QD . . 3.960 2.792 2.349 3.047 . 0 0 "[ . 1 . 2]" 2 284 1 30 ILE HA 1 30 ILE HG13 . . 4.080 2.853 2.691 3.729 . 0 0 "[ . 1 . 2]" 2 285 1 13 TYR QD 1 28 LEU HB2 . . 4.620 4.082 3.593 4.585 . 0 0 "[ . 1 . 2]" 2 286 1 12 PRO QD 1 13 TYR QD . . 4.830 4.510 4.005 4.828 . 0 0 "[ . 1 . 2]" 2 287 1 13 TYR QD 1 28 LEU MD2 . . 4.230 2.597 1.872 3.349 . 0 0 "[ . 1 . 2]" 2 288 1 31 HIS HB2 1 32 GLN H . . 4.360 3.972 3.740 4.081 . 0 0 "[ . 1 . 2]" 2 289 1 28 LEU HA 1 31 HIS HB2 . . 4.540 4.232 3.701 4.541 0.001 15 0 "[ . 1 . 2]" 2 290 1 28 LEU MD1 1 31 HIS HB3 . . 4.480 3.641 3.129 4.128 . 0 0 "[ . 1 . 2]" 2 291 1 22 PHE QE 1 31 HIS HB2 . . 4.470 2.616 2.011 3.163 . 0 0 "[ . 1 . 2]" 2 292 1 21 ALA HA 1 22 PHE QD . . 4.460 3.080 2.704 3.546 . 0 0 "[ . 1 . 2]" 2 293 1 32 GLN HB3 1 33 ALA HA . . 5.240 4.524 4.425 4.656 . 0 0 "[ . 1 . 2]" 2 294 1 22 PHE QD 1 28 LEU HB2 . . 4.310 2.849 2.489 3.244 . 0 0 "[ . 1 . 2]" 2 295 1 23 ARG HA 1 23 ARG QG . . 3.990 2.546 2.147 3.439 . 0 0 "[ . 1 . 2]" 2 296 1 39 LYS HA 1 40 PRO QD . . 3.480 2.062 1.958 2.287 . 0 0 "[ . 1 . 2]" 2 297 1 39 LYS HA 1 39 LYS QD . . 4.980 3.569 2.201 4.339 . 0 0 "[ . 1 . 2]" 2 298 1 28 LEU H 1 28 LEU MD2 . . 4.550 4.111 4.000 4.205 . 0 0 "[ . 1 . 2]" 2 299 1 15 CYS HB3 1 22 PHE QE . . 4.530 3.825 3.342 4.358 . 0 0 "[ . 1 . 2]" 2 300 1 13 TYR HB3 1 28 LEU MD2 . . 3.700 2.511 1.984 2.966 . 0 0 "[ . 1 . 2]" 2 301 1 15 CYS HB2 1 22 PHE QE . . 4.080 2.460 2.067 2.800 . 0 0 "[ . 1 . 2]" 2 302 1 13 TYR HB2 1 28 LEU MD2 . . 4.340 3.897 3.222 4.314 . 0 0 "[ . 1 . 2]" 2 303 1 20 LYS HB2 1 22 PHE QE . . 4.590 3.570 2.195 4.457 . 0 0 "[ . 1 . 2]" 2 304 1 20 LYS HB3 1 22 PHE QE . . 4.590 2.640 2.193 3.007 . 0 0 "[ . 1 . 2]" 2 305 1 22 PHE QE 1 28 LEU MD1 . . 4.190 2.123 1.898 2.392 . 0 0 "[ . 1 . 2]" 2 306 1 20 LYS H 1 20 LYS HG2 . . 4.800 3.900 2.652 4.764 . 0 0 "[ . 1 . 2]" 2 307 1 22 PHE HZ 1 31 HIS HB2 . . 4.450 2.454 2.139 3.032 . 0 0 "[ . 1 . 2]" 2 308 1 14 LYS HA 1 21 ALA HA . . 3.770 2.190 2.000 2.601 . 0 0 "[ . 1 . 2]" 2 309 1 38 GLU HA 1 40 PRO QD . . 3.690 3.400 2.595 3.679 . 0 0 "[ . 1 . 2]" 2 310 1 13 TYR QE 1 25 ARG QD . . 4.500 3.453 2.364 4.312 . 0 0 "[ . 1 . 2]" 2 311 1 14 LYS QE 1 21 ALA MB . . 4.370 3.195 1.836 4.371 0.001 7 0 "[ . 1 . 2]" 2 312 1 20 LYS HA 1 21 ALA MB . . 4.550 3.912 3.729 4.034 . 0 0 "[ . 1 . 2]" 2 313 1 14 LYS HA 1 21 ALA MB . . 4.220 3.350 2.711 3.776 . 0 0 "[ . 1 . 2]" 2 314 1 14 LYS QD 1 21 ALA MB . . 3.610 3.034 1.879 3.615 0.005 20 0 "[ . 1 . 2]" 2 315 1 22 PHE HB2 1 27 SER HB2 . . 5.500 3.596 2.810 4.601 . 0 0 "[ . 1 . 2]" 2 316 1 22 PHE HB2 1 27 SER HB3 . . 5.500 3.581 2.840 4.117 . 0 0 "[ . 1 . 2]" 2 317 1 28 LEU MD1 1 32 GLN QG . . 3.590 2.954 2.595 3.361 . 0 0 "[ . 1 . 2]" 2 318 1 15 CYS HB2 1 28 LEU MD1 . . 3.690 2.645 2.329 2.977 . 0 0 "[ . 1 . 2]" 2 319 1 15 CYS HA 1 28 LEU MD1 . . 3.870 2.694 2.134 3.205 . 0 0 "[ . 1 . 2]" 2 320 1 28 LEU MD1 1 31 HIS HD2 . . 3.720 2.866 2.121 3.558 . 0 0 "[ . 1 . 2]" 2 321 1 22 PHE QD 1 28 LEU MD1 . . 3.800 2.234 1.978 2.754 . 0 0 "[ . 1 . 2]" 2 322 1 10 GLU H 1 10 GLU QB . . 3.450 2.611 2.239 3.208 . 0 0 "[ . 1 . 2]" 2 323 1 10 GLU H 1 10 GLU QG . . 4.210 3.197 2.024 4.178 . 0 0 "[ . 1 . 2]" 2 324 1 10 GLU QB 1 11 LYS H . . 4.200 3.511 2.787 4.040 . 0 0 "[ . 1 . 2]" 2 325 1 10 GLU QG 1 11 LYS H . . 4.880 4.044 2.566 4.880 0.000 13 0 "[ . 1 . 2]" 2 326 1 11 LYS H 1 11 LYS QB . . 3.490 2.781 2.335 3.343 . 0 0 "[ . 1 . 2]" 2 327 1 11 LYS QB 1 12 PRO QD . . 4.020 2.955 1.977 3.806 . 0 0 "[ . 1 . 2]" 2 328 1 12 PRO QB 1 13 TYR H . . 3.540 2.965 2.803 3.217 . 0 0 "[ . 1 . 2]" 2 329 1 12 PRO QG 1 13 TYR H . . 3.700 2.066 1.894 2.371 . 0 0 "[ . 1 . 2]" 2 330 1 12 PRO QG 1 13 TYR QD . . 4.470 2.728 2.047 3.161 . 0 0 "[ . 1 . 2]" 2 331 1 12 PRO QG 1 13 TYR QE . . 5.260 4.206 3.481 4.963 . 0 0 "[ . 1 . 2]" 2 332 1 13 TYR QE 1 25 ARG QB . . 5.340 3.188 2.081 4.441 . 0 0 "[ . 1 . 2]" 2 333 1 14 LYS H 1 14 LYS QB . . 3.700 2.773 2.527 3.218 . 0 0 "[ . 1 . 2]" 2 334 1 14 LYS QB 1 15 CYS H . . 4.300 3.522 2.597 3.822 . 0 0 "[ . 1 . 2]" 2 335 1 15 CYS H 1 20 LYS QB . . 4.620 3.598 3.100 3.969 . 0 0 "[ . 1 . 2]" 2 336 1 17 GLU H 1 17 GLU QG . . 3.560 2.821 2.290 3.542 . 0 0 "[ . 1 . 2]" 2 337 1 17 GLU QG 1 18 CYS H . . 4.260 4.016 3.777 4.269 0.009 15 0 "[ . 1 . 2]" 2 338 1 18 CYS QB 1 35 HIS HE1 . . 3.740 2.271 1.993 2.600 . 0 0 "[ . 1 . 2]" 2 339 1 19 GLY H 1 20 LYS QB . . 4.690 3.700 3.631 3.901 . 0 0 "[ . 1 . 2]" 2 340 1 20 LYS H 1 20 LYS QB . . 2.780 2.273 2.159 2.412 . 0 0 "[ . 1 . 2]" 2 341 1 20 LYS H 1 20 LYS QG . . 4.220 3.543 2.572 4.103 . 0 0 "[ . 1 . 2]" 2 342 1 20 LYS HA 1 20 LYS QG . . 3.710 2.596 2.239 2.894 . 0 0 "[ . 1 . 2]" 2 343 1 20 LYS QB 1 21 ALA H . . 4.190 3.340 2.058 3.895 . 0 0 "[ . 1 . 2]" 2 344 1 20 LYS QB 1 22 PHE QE . . 3.960 2.504 2.097 2.878 . 0 0 "[ . 1 . 2]" 2 345 1 20 LYS QB 1 22 PHE HZ . . 4.480 2.787 2.170 3.286 . 0 0 "[ . 1 . 2]" 2 346 1 20 LYS QE 1 20 LYS QG . . 3.290 2.206 2.049 2.585 . 0 0 "[ . 1 . 2]" 2 347 1 20 LYS QG 1 21 ALA H . . 4.460 3.496 1.894 4.454 . 0 0 "[ . 1 . 2]" 2 348 1 20 LYS QG 1 22 PHE QE . . 4.940 3.482 2.446 4.150 . 0 0 "[ . 1 . 2]" 2 349 1 20 LYS QG 1 22 PHE HZ . . 4.730 3.074 2.249 3.564 . 0 0 "[ . 1 . 2]" 2 350 1 20 LYS QE 1 21 ALA H . . 5.340 3.982 1.707 5.119 . 0 0 "[ . 1 . 2]" 2 351 1 22 PHE H 1 27 SER QB . . 5.340 5.254 4.995 5.341 0.001 19 0 "[ . 1 . 2]" 2 352 1 22 PHE HB3 1 27 SER QB . . 3.830 2.042 1.815 2.269 . 0 0 "[ . 1 . 2]" 2 353 1 23 ARG QB 1 23 ARG QD . . 3.480 2.266 2.059 2.563 . 0 0 "[ . 1 . 2]" 2 354 1 23 ARG QB 1 24 ALA H . . 3.830 3.094 2.631 3.781 . 0 0 "[ . 1 . 2]" 2 355 1 24 ALA H 1 27 SER QB . . 3.630 2.493 2.369 2.625 . 0 0 "[ . 1 . 2]" 2 356 1 24 ALA MB 1 27 SER QB . . 4.210 2.893 1.859 3.489 . 0 0 "[ . 1 . 2]" 2 357 1 25 ARG QB 1 27 SER H . . 4.610 4.522 4.182 4.611 0.001 8 0 "[ . 1 . 2]" 2 358 1 27 SER H 1 27 SER QB . . 3.240 2.317 2.182 2.471 . 0 0 "[ . 1 . 2]" 2 359 1 27 SER QB 1 28 LEU H . . 3.380 2.673 2.342 2.861 . 0 0 "[ . 1 . 2]" 2 360 1 29 ALA H 1 30 ILE QG . . 5.340 4.388 4.008 4.489 . 0 0 "[ . 1 . 2]" 2 361 1 30 ILE H 1 30 ILE QG . . 3.110 1.897 1.890 1.933 . 0 0 "[ . 1 . 2]" 2 362 1 30 ILE HA 1 30 ILE QG . . 3.520 2.501 2.431 2.994 . 0 0 "[ . 1 . 2]" 2 363 1 38 GLU H 1 38 GLU QG . . 4.750 3.282 2.130 4.391 . 0 0 "[ . 1 . 2]" 2 364 1 38 GLU QB 1 39 LYS H . . 4.220 3.541 2.424 4.048 . 0 0 "[ . 1 . 2]" 2 365 1 39 LYS H 1 39 LYS QB . . 3.600 2.675 2.304 3.270 . 0 0 "[ . 1 . 2]" 2 366 1 39 LYS HA 1 39 LYS QG . . 3.740 2.617 2.187 3.341 . 0 0 "[ . 1 . 2]" 2 367 1 39 LYS QB 1 40 PRO QD . . 4.240 3.765 3.619 3.831 . 0 0 "[ . 1 . 2]" 2 368 1 39 LYS QG 1 40 PRO QD . . 4.610 3.891 3.549 4.229 . 0 0 "[ . 1 . 2]" 2 stop_ save_
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