NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
390263 | 1oef | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1oef 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 320 _Distance_constraint_stats_list.Viol_count 50 _Distance_constraint_stats_list.Viol_total 4.432 _Distance_constraint_stats_list.Viol_max 0.124 _Distance_constraint_stats_list.Viol_rms 0.0055 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0006 _Distance_constraint_stats_list.Viol_average_violations_only 0.0177 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details ; Description of the tags in this list: * 1 * Administrative tag * 2 * Administrative tag * 3 * Administrative tag * 4 * ID of the restraint list. * 5 * Number of restraints in list. * 6 * Number of violated restraints (each model violation is used). * 7 * Sum of violations in Angstrom. * 8 * Maximum violation of a restraint without averaging in any way. * 9 * Rms of violations over all restraints. * 10 * Average violation over all restraints. * 11 * Average violation over violated restraints. This violation is averaged over only those models in which the restraint is violated. These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998). * 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table. * 13 * This tag Description of the tags in the per residue table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Maximum violation in ensemble of models (without any averaging) * 5 * Model number with the maximum violation * 6 * Number of models with a violation above cutoff * 7 * List of models (1 character per model) with a violation above cutoff. An '*' marks a violation above the cutoff. A '+' indicates the largest violation above the cutoff and a '-' marks the smallest violation over cutoff. For models 5, 15, 25,... a ' ' is replaced by a '.'. For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1. * 8 * Administrative tag * 9 * Administrative tag Description of the tags in the per restraint table below: * 1 * Restraint ID within restraint list. First node, FIRST member, first atom's: * 2 * Chain identifier (can be absent if none defined) * 3 * Residue number * 4 * Residue name * 5 * Name of (pseudo-)atom First node, SECOND member, first atom's: * 6 * Chain identifier (can be absent if none defined) * 7 * Residue number * 8 * Residue name * 9 * Name of (pseudo-)atom FIRST node's: * 10 * Target distance value (Angstrom) * 11 * Lower bound distance (Angstrom) * 12 * Upper bound distance (Angstrom) * 13 * Average distance in ensemble of models * 14 * Minimum distance in ensemble of models * 15 * Maximum distance in ensemble of models * 16 * Maximum violation (without any averaging) * 17 * Model number with the maximum violation * 18 * Number of models with a violation above cutoff * 19 * List of models with a violation above cutoff. See description above. * 20 * Administrative tag * 21 * Administrative tag ; loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 1 SER 0.004 0.004 5 0 "[ .]" 1 2 TRP 0.117 0.113 3 0 "[ .]" 1 3 PHE 0.008 0.008 5 0 "[ .]" 1 4 GLU 0.026 0.026 5 0 "[ .]" 1 5 PRO 0.131 0.088 5 0 "[ .]" 1 6 LEU 0.125 0.113 3 0 "[ .]" 1 7 VAL 0.005 0.005 1 0 "[ .]" 1 8 GLU 0.000 0.000 4 0 "[ .]" 1 9 ASP 0.017 0.011 2 0 "[ .]" 1 10 MET 0.173 0.124 3 0 "[ .]" 1 11 GLN 0.117 0.039 4 0 "[ .]" 1 12 ARG 0.115 0.039 4 0 "[ .]" 1 13 GLN 0.018 0.007 3 0 "[ .]" 1 14 TRP 0.145 0.124 3 0 "[ .]" 1 15 ALA 0.000 0.000 . 0 "[ .]" 1 16 GLY 0.000 0.000 . 0 "[ .]" 1 17 LEU 0.129 0.041 3 0 "[ .]" 1 18 VAL 0.003 0.003 1 0 "[ .]" 1 19 GLU 0.000 0.000 . 0 "[ .]" 1 20 LYS 0.061 0.018 2 0 "[ .]" 1 21 VAL 0.019 0.007 5 0 "[ .]" 1 22 GLN 0.008 0.005 2 0 "[ .]" 1 23 ALA 0.040 0.033 1 0 "[ .]" 1 24 ALA 0.058 0.033 1 0 "[ .]" 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 1 SER HB2 1 3 PHE QD 5.000 . 7.600 5.156 3.575 6.506 . 0 0 "[ .]" 1 2 1 1 SER HB2 1 3 PHE QE 5.000 . 7.800 5.424 3.628 6.060 . 0 0 "[ .]" 1 3 1 1 SER HB3 1 2 TRP HD1 5.000 . 6.500 5.342 3.503 6.504 0.004 5 0 "[ .]" 1 4 1 1 SER HB3 1 3 PHE QD 5.000 . 7.600 5.220 4.188 6.172 . 0 0 "[ .]" 1 5 1 1 SER HB3 1 3 PHE QE 5.000 . 7.650 5.197 3.950 6.258 . 0 0 "[ .]" 1 6 1 2 TRP HA 1 2 TRP HB2 2.500 . 3.080 2.542 2.406 2.789 . 0 0 "[ .]" 1 7 1 2 TRP HA 1 2 TRP HB3 2.500 . 3.080 2.671 2.461 3.065 . 0 0 "[ .]" 1 8 1 2 TRP HA 1 2 TRP HD1 5.000 . 5.100 4.149 3.038 4.494 . 0 0 "[ .]" 1 9 1 2 TRP HA 1 2 TRP HE3 3.500 . 5.000 4.403 4.268 4.526 . 0 0 "[ .]" 1 10 1 2 TRP HA 1 3 PHE H 3.500 . 3.800 2.671 2.172 3.463 . 0 0 "[ .]" 1 11 1 2 TRP HB2 1 2 TRP HE3 3.500 . 5.000 2.716 2.349 3.948 . 0 0 "[ .]" 1 12 1 2 TRP HB2 1 3 PHE H 5.000 . 5.000 2.946 1.961 3.895 . 0 0 "[ .]" 1 13 1 2 TRP HB3 1 2 TRP HE3 3.500 . 5.000 3.628 2.434 4.052 . 0 0 "[ .]" 1 14 1 2 TRP HB3 1 3 PHE H 5.000 . 5.000 3.618 2.741 4.182 . 0 0 "[ .]" 1 15 1 2 TRP HD1 1 3 PHE QD 5.000 . 7.300 5.470 3.476 6.222 . 0 0 "[ .]" 1 16 1 2 TRP HE1 1 3 PHE QD 3.500 . 8.050 5.606 3.065 7.171 . 0 0 "[ .]" 1 17 1 2 TRP HE3 1 3 PHE H 3.500 . 4.000 2.934 1.994 3.783 . 0 0 "[ .]" 1 18 1 2 TRP HE3 1 3 PHE HA 2.500 . 3.900 3.193 2.972 3.456 . 0 0 "[ .]" 1 19 1 2 TRP HE3 1 3 PHE HB2 5.000 . 5.900 4.449 4.188 4.864 . 0 0 "[ .]" 1 20 1 2 TRP HE3 1 3 PHE HB3 5.000 . 5.900 3.705 3.124 4.239 . 0 0 "[ .]" 1 21 1 2 TRP HE3 1 6 LEU HB2 5.000 . 5.600 4.732 4.155 5.147 . 0 0 "[ .]" 1 22 1 2 TRP HE3 1 6 LEU MD1 5.000 . 7.350 4.746 3.051 5.859 . 0 0 "[ .]" 1 23 1 2 TRP HE3 1 6 LEU MD2 5.000 . 7.360 4.823 3.740 5.882 . 0 0 "[ .]" 1 24 1 2 TRP HH2 1 3 PHE QD 5.000 . 7.650 5.499 4.154 6.271 . 0 0 "[ .]" 1 25 1 2 TRP HH2 1 6 LEU MD1 5.000 . 7.000 4.566 2.755 5.462 . 0 0 "[ .]" 1 26 1 2 TRP HZ2 1 3 PHE QD 5.000 . 7.950 5.477 4.083 6.832 . 0 0 "[ .]" 1 27 1 2 TRP HZ3 1 3 PHE HA 3.500 . 5.000 4.062 3.848 4.281 . 0 0 "[ .]" 1 28 1 2 TRP HZ3 1 3 PHE HB2 5.000 . 5.850 4.799 3.726 5.841 . 0 0 "[ .]" 1 29 1 2 TRP HZ3 1 3 PHE QD 5.000 . 7.000 5.197 3.269 6.304 . 0 0 "[ .]" 1 30 1 2 TRP HZ3 1 6 LEU MD1 5.000 . 6.500 3.436 1.687 4.514 0.113 3 0 "[ .]" 1 31 1 2 TRP HZ3 1 6 LEU MD2 5.000 . 6.580 3.475 2.345 4.851 . 0 0 "[ .]" 1 32 1 3 PHE H 1 3 PHE HB2 3.500 . 5.000 4.032 3.766 4.279 . 0 0 "[ .]" 1 33 1 3 PHE H 1 3 PHE HB3 3.500 . 5.000 3.450 2.767 4.169 . 0 0 "[ .]" 1 34 1 3 PHE H 1 4 GLU H 2.500 . 2.950 2.577 2.095 2.924 . 0 0 "[ .]" 1 35 1 3 PHE H 1 4 GLU QB 5.000 . 6.000 4.343 4.050 4.614 . 0 0 "[ .]" 1 36 1 3 PHE HA 1 3 PHE HB2 2.500 . 3.080 2.525 2.309 3.088 0.008 5 0 "[ .]" 1 37 1 3 PHE HA 1 3 PHE HB3 2.500 . 3.050 2.592 2.465 2.722 . 0 0 "[ .]" 1 38 1 3 PHE HA 1 3 PHE QE 5.000 . 7.000 5.567 4.991 5.766 . 0 0 "[ .]" 1 39 1 3 PHE HA 1 4 GLU H 3.500 . 3.800 3.069 2.887 3.359 . 0 0 "[ .]" 1 40 1 3 PHE HB2 1 4 GLU H 5.000 . 5.000 4.446 4.080 4.553 . 0 0 "[ .]" 1 41 1 3 PHE HB2 1 6 LEU MD1 5.000 . 6.650 4.706 3.132 6.399 . 0 0 "[ .]" 1 42 1 3 PHE HB3 1 4 GLU H 5.000 . 5.000 4.430 4.090 4.577 . 0 0 "[ .]" 1 43 1 3 PHE HB3 1 6 LEU HB3 5.000 . 5.500 3.864 2.535 5.185 . 0 0 "[ .]" 1 44 1 3 PHE HB3 1 6 LEU MD1 5.000 . 6.980 4.973 3.522 5.645 . 0 0 "[ .]" 1 45 1 3 PHE HB3 1 6 LEU MD2 5.000 . 7.050 4.021 2.553 5.718 . 0 0 "[ .]" 1 46 1 3 PHE QD 1 4 GLU HA 3.500 . 7.000 3.622 2.706 6.004 . 0 0 "[ .]" 1 47 1 3 PHE QD 1 5 PRO HD2 5.000 . 7.350 4.785 4.354 5.571 . 0 0 "[ .]" 1 48 1 3 PHE QD 1 6 LEU HB2 5.000 . 6.000 5.042 3.690 5.859 . 0 0 "[ .]" 1 49 1 3 PHE QD 1 6 LEU MD1 5.000 . 8.500 5.293 3.946 6.260 . 0 0 "[ .]" 1 50 1 3 PHE QD 1 7 VAL MG2 5.000 . 7.500 3.604 1.953 4.502 . 0 0 "[ .]" 1 51 1 3 PHE QE 1 7 VAL MG2 5.000 . 8.700 4.046 2.204 5.876 . 0 0 "[ .]" 1 52 1 4 GLU H 1 4 GLU HA 2.500 . 2.900 2.875 2.856 2.926 0.026 5 0 "[ .]" 1 53 1 4 GLU H 1 4 GLU QB 2.500 . 3.800 2.255 2.071 2.718 . 0 0 "[ .]" 1 54 1 4 GLU H 1 5 PRO HD2 3.500 . 3.800 2.462 2.259 2.712 . 0 0 "[ .]" 1 55 1 4 GLU H 1 5 PRO HD3 3.500 . 3.800 2.876 2.258 3.348 . 0 0 "[ .]" 1 56 1 4 GLU HA 1 4 GLU QB 2.500 . 3.800 2.416 2.229 2.594 . 0 0 "[ .]" 1 57 1 4 GLU HA 1 4 GLU QG 3.500 . 4.800 2.829 2.243 3.261 . 0 0 "[ .]" 1 58 1 4 GLU HA 1 5 PRO HD2 5.000 . 5.000 4.028 3.811 4.328 . 0 0 "[ .]" 1 59 1 4 GLU HA 1 5 PRO HD3 5.000 . 5.000 3.888 3.659 4.100 . 0 0 "[ .]" 1 60 1 4 GLU HA 1 6 LEU H 5.000 . 5.000 4.555 4.388 4.767 . 0 0 "[ .]" 1 61 1 4 GLU HA 1 7 VAL H 5.000 . 5.000 4.395 4.110 4.579 . 0 0 "[ .]" 1 62 1 4 GLU HA 1 7 VAL MG2 3.500 . 6.600 4.434 3.605 5.067 . 0 0 "[ .]" 1 63 1 5 PRO HA 1 5 PRO HB2 2.500 . 2.950 2.808 2.699 2.993 0.043 4 0 "[ .]" 1 64 1 5 PRO HA 1 5 PRO HB3 2.500 . 2.950 2.338 2.281 2.383 . 0 0 "[ .]" 1 65 1 5 PRO HA 1 5 PRO HD2 3.500 . 4.200 4.010 3.856 4.112 . 0 0 "[ .]" 1 66 1 5 PRO HA 1 5 PRO HD3 3.500 . 4.200 3.771 3.583 3.998 . 0 0 "[ .]" 1 67 1 5 PRO HA 1 6 LEU H 3.500 . 3.800 3.450 3.386 3.498 . 0 0 "[ .]" 1 68 1 5 PRO HB3 1 6 LEU H 5.000 . 5.000 4.142 3.922 4.286 . 0 0 "[ .]" 1 69 1 5 PRO HD2 1 5 PRO HG3 3.500 . 3.000 2.853 2.574 3.088 0.088 5 0 "[ .]" 1 70 1 5 PRO HD2 1 6 LEU H 5.000 . 5.000 2.375 1.982 2.675 . 0 0 "[ .]" 1 71 1 5 PRO HD3 1 5 PRO HG3 3.500 . 3.000 2.304 2.174 2.415 . 0 0 "[ .]" 1 72 1 5 PRO HD3 1 6 LEU H 5.000 . 5.000 3.729 3.486 3.907 . 0 0 "[ .]" 1 73 1 6 LEU H 1 6 LEU HA 3.500 . 3.050 2.947 2.919 2.968 . 0 0 "[ .]" 1 74 1 6 LEU H 1 6 LEU HB2 2.341 . 3.050 2.414 2.306 2.667 . 0 0 "[ .]" 1 75 1 6 LEU H 1 6 LEU HB3 2.341 . 3.080 2.748 2.462 2.911 . 0 0 "[ .]" 1 76 1 6 LEU H 1 6 LEU MD2 5.000 . 6.500 4.427 4.280 4.527 . 0 0 "[ .]" 1 77 1 6 LEU H 1 8 GLU H 5.000 . 5.000 4.277 4.021 4.450 . 0 0 "[ .]" 1 78 1 6 LEU HA 1 6 LEU HB2 2.500 . 3.070 2.647 2.499 2.733 . 0 0 "[ .]" 1 79 1 6 LEU HA 1 6 LEU HB3 2.500 . 3.080 3.075 3.060 3.086 0.006 5 0 "[ .]" 1 80 1 6 LEU HA 1 6 LEU MD1 3.668 . 5.000 2.868 2.317 3.776 . 0 0 "[ .]" 1 81 1 6 LEU HA 1 6 LEU MD2 3.500 . 5.000 3.695 2.999 4.062 . 0 0 "[ .]" 1 82 1 6 LEU HA 1 7 VAL H 2.500 . 3.800 3.451 3.391 3.480 . 0 0 "[ .]" 1 83 1 6 LEU HA 1 9 ASP H 3.500 . 3.800 3.584 3.475 3.733 . 0 0 "[ .]" 1 84 1 6 LEU HA 1 9 ASP HB2 3.500 . 3.800 3.539 3.468 3.644 . 0 0 "[ .]" 1 85 1 6 LEU HA 1 9 ASP HB3 3.500 . 3.800 3.699 3.558 3.803 0.003 4 0 "[ .]" 1 86 1 6 LEU MD1 1 7 VAL H 5.000 . 6.800 4.945 4.810 5.045 . 0 0 "[ .]" 1 87 1 7 VAL H 1 7 VAL HA 2.500 . 3.050 2.946 2.882 2.989 . 0 0 "[ .]" 1 88 1 7 VAL H 1 7 VAL HB 2.500 . 2.950 2.259 2.186 2.358 . 0 0 "[ .]" 1 89 1 7 VAL H 1 7 VAL MG2 3.500 . 5.000 3.083 2.796 3.840 . 0 0 "[ .]" 1 90 1 7 VAL H 1 8 GLU H 2.500 . 2.800 2.531 2.386 2.734 . 0 0 "[ .]" 1 91 1 7 VAL HA 1 7 VAL HB 2.500 . 3.080 2.973 2.676 3.071 . 0 0 "[ .]" 1 92 1 7 VAL HA 1 7 VAL MG1 3.500 . 5.000 2.986 2.822 3.355 . 0 0 "[ .]" 1 93 1 7 VAL HA 1 7 VAL MG2 3.500 . 5.000 2.386 2.364 2.427 . 0 0 "[ .]" 1 94 1 7 VAL HA 1 8 GLU H 2.500 . 3.800 3.476 3.463 3.484 . 0 0 "[ .]" 1 95 1 7 VAL HA 1 9 ASP H 5.000 . 5.000 4.305 3.994 4.593 . 0 0 "[ .]" 1 96 1 7 VAL HA 1 10 MET H 3.500 . 3.800 3.161 2.866 3.478 . 0 0 "[ .]" 1 97 1 7 VAL HA 1 10 MET HG2 5.000 . 5.050 4.187 3.902 4.644 . 0 0 "[ .]" 1 98 1 7 VAL HA 1 10 MET HG3 5.000 . 5.050 4.980 4.829 5.055 0.005 1 0 "[ .]" 1 99 1 7 VAL HA 1 11 GLN H 5.000 . 5.000 4.383 4.254 4.512 . 0 0 "[ .]" 1 100 1 7 VAL HB 1 8 GLU H 3.500 . 4.350 3.147 2.944 3.827 . 0 0 "[ .]" 1 101 1 7 VAL MG1 1 8 GLU H 5.000 . 6.500 3.081 2.529 3.393 . 0 0 "[ .]" 1 102 1 7 VAL MG1 1 11 GLN H 5.000 . 6.600 4.378 4.195 4.870 . 0 0 "[ .]" 1 103 1 7 VAL MG1 1 11 GLN HG2 5.000 . 6.500 4.419 3.779 5.006 . 0 0 "[ .]" 1 104 1 7 VAL MG1 1 11 GLN HG3 3.500 . 5.600 4.141 3.537 4.625 . 0 0 "[ .]" 1 105 1 7 VAL MG2 1 8 GLU H 5.000 . 6.500 4.243 4.179 4.293 . 0 0 "[ .]" 1 106 1 8 GLU H 1 8 GLU HA 2.500 . 3.020 2.936 2.901 2.954 . 0 0 "[ .]" 1 107 1 8 GLU H 1 8 GLU QB 2.500 . 3.800 2.346 2.067 2.716 . 0 0 "[ .]" 1 108 1 8 GLU H 1 8 GLU HG3 5.000 . 5.000 3.177 2.210 4.146 . 0 0 "[ .]" 1 109 1 8 GLU H 1 10 MET H 5.000 . 5.000 3.812 3.707 3.934 . 0 0 "[ .]" 1 110 1 8 GLU HA 1 8 GLU QB 2.500 . 3.800 2.415 2.191 2.607 . 0 0 "[ .]" 1 111 1 8 GLU HA 1 8 GLU HG2 3.500 . 5.000 3.063 2.652 4.049 . 0 0 "[ .]" 1 112 1 8 GLU HA 1 8 GLU HG3 3.500 . 5.000 3.259 2.482 3.940 . 0 0 "[ .]" 1 113 1 8 GLU HA 1 9 ASP H 2.500 . 3.800 3.513 3.488 3.530 . 0 0 "[ .]" 1 114 1 8 GLU HA 1 10 MET H 5.000 . 5.000 4.099 3.951 4.278 . 0 0 "[ .]" 1 115 1 8 GLU HA 1 11 GLN H 3.500 . 3.800 3.315 3.154 3.439 . 0 0 "[ .]" 1 116 1 8 GLU HA 1 11 GLN HB2 3.500 . 3.800 2.811 2.277 3.424 . 0 0 "[ .]" 1 117 1 8 GLU HA 1 11 GLN HB3 3.500 . 3.800 3.751 3.651 3.800 0.000 4 0 "[ .]" 1 118 1 8 GLU QB 1 9 ASP H 3.500 . 4.800 2.729 2.489 3.200 . 0 0 "[ .]" 1 119 1 8 GLU HG3 1 9 ASP H 5.000 . 5.050 4.144 2.779 5.022 . 0 0 "[ .]" 1 120 1 9 ASP H 1 9 ASP HA 2.500 . 2.990 2.936 2.918 2.974 . 0 0 "[ .]" 1 121 1 9 ASP H 1 9 ASP HB2 2.500 . 3.000 2.336 2.286 2.408 . 0 0 "[ .]" 1 122 1 9 ASP H 1 9 ASP HB3 2.500 . 3.020 2.927 2.812 2.995 . 0 0 "[ .]" 1 123 1 9 ASP H 1 10 MET H 2.500 . 2.800 2.509 2.366 2.562 . 0 0 "[ .]" 1 124 1 9 ASP H 1 11 GLN H 5.000 . 5.000 3.977 3.823 4.182 . 0 0 "[ .]" 1 125 1 9 ASP HA 1 9 ASP HB2 2.500 . 3.050 2.744 2.691 2.780 . 0 0 "[ .]" 1 126 1 9 ASP HA 1 9 ASP HB3 2.500 . 3.070 3.069 3.056 3.081 0.011 2 0 "[ .]" 1 127 1 9 ASP HA 1 10 MET H 3.500 . 3.800 3.466 3.457 3.484 . 0 0 "[ .]" 1 128 1 9 ASP HA 1 12 ARG H 5.000 . 5.000 3.657 3.128 4.331 . 0 0 "[ .]" 1 129 1 9 ASP HA 1 12 ARG QB 3.500 . 4.800 3.150 2.522 3.689 . 0 0 "[ .]" 1 130 1 9 ASP HA 1 13 GLN H 5.000 . 5.250 4.776 4.637 5.095 . 0 0 "[ .]" 1 131 1 9 ASP HB2 1 10 MET H 3.500 . 3.800 3.686 3.609 3.742 . 0 0 "[ .]" 1 132 1 9 ASP HB3 1 10 MET H 3.500 . 3.800 2.865 2.702 2.974 . 0 0 "[ .]" 1 133 1 10 MET H 1 10 MET HA 2.500 . 3.020 2.956 2.944 2.969 . 0 0 "[ .]" 1 134 1 10 MET H 1 10 MET HB2 2.500 . 3.050 2.658 2.404 2.969 . 0 0 "[ .]" 1 135 1 10 MET H 1 10 MET HB3 2.500 . 3.050 2.528 2.254 2.766 . 0 0 "[ .]" 1 136 1 10 MET H 1 10 MET HG2 5.000 . 5.000 4.570 4.288 4.756 . 0 0 "[ .]" 1 137 1 10 MET H 1 10 MET HG3 5.000 . 5.000 4.691 4.563 4.799 . 0 0 "[ .]" 1 138 1 10 MET H 1 11 GLN H 2.500 . 2.800 2.525 2.471 2.553 . 0 0 "[ .]" 1 139 1 10 MET H 1 11 GLN HA 5.000 . 5.300 5.264 5.231 5.291 . 0 0 "[ .]" 1 140 1 10 MET H 1 12 ARG H 5.000 . 5.000 4.244 4.058 4.429 . 0 0 "[ .]" 1 141 1 10 MET HA 1 10 MET HB2 2.500 . 3.050 2.533 2.378 2.667 . 0 0 "[ .]" 1 142 1 10 MET HA 1 10 MET HB3 2.500 . 3.080 3.077 3.058 3.095 0.015 5 0 "[ .]" 1 143 1 10 MET HA 1 10 MET HG2 5.000 . 4.000 3.636 3.264 3.835 . 0 0 "[ .]" 1 144 1 10 MET HA 1 11 GLN H 3.500 . 3.800 3.451 3.425 3.469 . 0 0 "[ .]" 1 145 1 10 MET HA 1 13 GLN H 3.500 . 3.800 3.774 3.663 3.807 0.007 3 0 "[ .]" 1 146 1 10 MET HA 1 14 TRP H 5.000 . 5.500 3.708 3.519 3.929 . 0 0 "[ .]" 1 147 1 10 MET HA 1 14 TRP HD1 5.000 . 5.250 4.990 4.775 5.217 . 0 0 "[ .]" 1 148 1 10 MET HB2 1 14 TRP HD1 5.000 . 5.700 5.496 5.290 5.824 0.124 3 0 "[ .]" 1 149 1 11 GLN H 1 11 GLN HA 2.500 . 3.040 2.991 2.954 3.026 . 0 0 "[ .]" 1 150 1 11 GLN H 1 11 GLN HB2 3.500 . 3.800 2.194 2.066 2.325 . 0 0 "[ .]" 1 151 1 11 GLN H 1 11 GLN HB3 2.500 . 3.800 3.171 2.965 3.476 . 0 0 "[ .]" 1 152 1 11 GLN H 1 11 GLN HG2 3.500 . 5.000 4.118 3.331 4.394 . 0 0 "[ .]" 1 153 1 11 GLN H 1 11 GLN HG3 3.500 . 5.000 4.387 3.718 4.692 . 0 0 "[ .]" 1 154 1 11 GLN H 1 12 ARG H 2.500 . 2.800 2.594 2.367 2.814 0.014 3 0 "[ .]" 1 155 1 11 GLN H 1 13 GLN H 5.000 . 5.000 4.470 4.225 4.641 . 0 0 "[ .]" 1 156 1 11 GLN HA 1 11 GLN HB2 2.500 . 3.100 2.883 2.786 3.024 . 0 0 "[ .]" 1 157 1 11 GLN HA 1 11 GLN HB3 2.500 . 3.100 2.948 2.796 3.028 . 0 0 "[ .]" 1 158 1 11 GLN HA 1 12 ARG H 3.500 . 3.800 3.259 2.922 3.480 . 0 0 "[ .]" 1 159 1 11 GLN HA 1 14 TRP H 3.500 . 3.800 3.794 3.762 3.816 0.016 5 0 "[ .]" 1 160 1 11 GLN HA 1 14 TRP QB 3.500 . 4.810 3.508 3.266 3.797 . 0 0 "[ .]" 1 161 1 11 GLN HA 1 14 TRP HD1 5.000 . 5.300 2.784 2.387 3.113 . 0 0 "[ .]" 1 162 1 11 GLN HG2 1 12 ARG H 5.000 . 5.990 5.184 5.047 5.392 . 0 0 "[ .]" 1 163 1 11 GLN HG3 1 12 ARG H 5.000 . 5.990 5.615 5.216 6.029 0.039 4 0 "[ .]" 1 164 1 12 ARG H 1 12 ARG HA 2.500 . 3.030 2.965 2.902 3.044 0.014 3 0 "[ .]" 1 165 1 12 ARG H 1 12 ARG QB 2.500 . 3.800 2.476 2.097 2.840 . 0 0 "[ .]" 1 166 1 12 ARG H 1 12 ARG QD 5.000 . 6.000 4.515 4.194 4.708 . 0 0 "[ .]" 1 167 1 12 ARG H 1 12 ARG HG3 3.500 . 3.850 3.292 2.621 3.788 . 0 0 "[ .]" 1 168 1 12 ARG H 1 13 GLN H 2.500 . 2.800 2.411 1.899 2.802 0.002 1 0 "[ .]" 1 169 1 12 ARG HA 1 12 ARG QB 2.500 . 3.800 2.403 2.207 2.613 . 0 0 "[ .]" 1 170 1 12 ARG HA 1 14 TRP H 5.000 . 5.000 4.705 4.497 4.844 . 0 0 "[ .]" 1 171 1 12 ARG HA 1 15 ALA H 5.000 . 5.050 4.315 3.855 4.709 . 0 0 "[ .]" 1 172 1 12 ARG HA 1 15 ALA MB 3.500 . 5.150 3.391 2.710 3.872 . 0 0 "[ .]" 1 173 1 12 ARG QB 1 13 GLN H 3.500 . 4.800 2.808 2.404 3.372 . 0 0 "[ .]" 1 174 1 12 ARG QD 1 12 ARG HE 2.500 . 3.800 2.409 2.292 2.552 . 0 0 "[ .]" 1 175 1 12 ARG QD 1 13 GLN H 5.000 . 6.000 4.540 3.839 5.312 . 0 0 "[ .]" 1 176 1 12 ARG HG3 1 13 GLN H 5.000 . 5.100 3.708 2.052 4.928 . 0 0 "[ .]" 1 177 1 13 GLN H 1 13 GLN HA 2.500 . 3.040 3.009 2.996 3.024 . 0 0 "[ .]" 1 178 1 13 GLN H 1 13 GLN HB2 2.500 . 3.930 3.029 2.224 3.720 . 0 0 "[ .]" 1 179 1 13 GLN H 1 13 GLN HG2 5.000 . 5.000 3.438 2.671 4.794 . 0 0 "[ .]" 1 180 1 13 GLN H 1 13 GLN HG3 3.500 . 5.000 3.770 2.408 4.619 . 0 0 "[ .]" 1 181 1 13 GLN H 1 14 TRP H 2.500 . 2.800 2.273 2.168 2.330 . 0 0 "[ .]" 1 182 1 13 GLN HA 1 13 GLN HB3 2.500 . 3.050 2.755 2.471 3.010 . 0 0 "[ .]" 1 183 1 13 GLN HA 1 13 GLN HG2 3.500 . 5.000 3.600 3.001 4.151 . 0 0 "[ .]" 1 184 1 13 GLN HA 1 13 GLN HG3 3.500 . 5.000 3.336 2.317 3.838 . 0 0 "[ .]" 1 185 1 13 GLN HA 1 14 TRP H 3.500 . 3.800 3.491 3.481 3.497 . 0 0 "[ .]" 1 186 1 13 GLN HA 1 15 ALA H 5.000 . 5.000 4.365 4.197 4.466 . 0 0 "[ .]" 1 187 1 13 GLN HA 1 17 LEU H 5.000 . 5.000 4.788 4.452 4.965 . 0 0 "[ .]" 1 188 1 13 GLN HB2 1 14 TRP H 3.500 . 4.250 3.664 2.829 4.115 . 0 0 "[ .]" 1 189 1 13 GLN HB3 1 14 TRP H 3.500 . 4.250 3.439 2.853 4.039 . 0 0 "[ .]" 1 190 1 13 GLN HG2 1 14 TRP H 5.000 . 5.150 3.778 2.784 4.853 . 0 0 "[ .]" 1 191 1 13 GLN HG3 1 14 TRP H 5.000 . 5.350 3.779 2.028 5.175 . 0 0 "[ .]" 1 192 1 14 TRP H 1 14 TRP HA 2.500 . 3.050 3.008 2.986 3.024 . 0 0 "[ .]" 1 193 1 14 TRP H 1 14 TRP QB 2.342 . 3.800 2.163 2.121 2.199 . 0 0 "[ .]" 1 194 1 14 TRP H 1 15 ALA H 2.500 . 2.800 2.329 2.237 2.408 . 0 0 "[ .]" 1 195 1 14 TRP H 1 15 ALA MB 5.000 . 6.000 4.055 3.972 4.129 . 0 0 "[ .]" 1 196 1 14 TRP H 1 16 GLY H 5.000 . 5.000 3.978 3.913 4.161 . 0 0 "[ .]" 1 197 1 14 TRP HA 1 14 TRP QB 2.500 . 3.800 2.292 2.278 2.309 . 0 0 "[ .]" 1 198 1 14 TRP HA 1 14 TRP HD1 3.500 . 5.000 4.856 4.759 4.953 . 0 0 "[ .]" 1 199 1 14 TRP HA 1 14 TRP HE3 3.500 . 4.000 2.773 2.641 3.030 . 0 0 "[ .]" 1 200 1 14 TRP HA 1 15 ALA H 3.500 . 3.800 3.469 3.451 3.484 . 0 0 "[ .]" 1 201 1 14 TRP HA 1 17 LEU H 3.500 . 3.800 2.984 2.887 3.072 . 0 0 "[ .]" 1 202 1 14 TRP HA 1 17 LEU HB2 3.500 . 3.800 2.638 2.445 3.059 . 0 0 "[ .]" 1 203 1 14 TRP HA 1 17 LEU HB3 3.500 . 3.800 2.868 2.552 3.467 . 0 0 "[ .]" 1 204 1 14 TRP HA 1 17 LEU HG 5.000 . 5.000 4.921 4.832 4.986 . 0 0 "[ .]" 1 205 1 14 TRP QB 1 14 TRP HE3 3.500 . 4.800 2.773 2.651 2.878 . 0 0 "[ .]" 1 206 1 14 TRP QB 1 15 ALA H 3.500 . 4.800 3.066 2.991 3.188 . 0 0 "[ .]" 1 207 1 14 TRP HD1 1 15 ALA HA 5.000 . 5.200 4.366 4.131 4.626 . 0 0 "[ .]" 1 208 1 14 TRP HD1 1 15 ALA MB 5.000 . 6.200 4.041 3.780 4.164 . 0 0 "[ .]" 1 209 1 14 TRP HD1 1 18 VAL MG2 5.000 . 6.770 4.716 4.173 5.329 . 0 0 "[ .]" 1 210 1 14 TRP HE1 1 15 ALA H 5.000 . 6.450 5.730 5.571 5.878 . 0 0 "[ .]" 1 211 1 14 TRP HE1 1 18 VAL MG2 5.000 . 6.500 3.479 3.060 3.755 . 0 0 "[ .]" 1 212 1 14 TRP HE3 1 17 LEU MD1 5.000 . 6.600 3.404 2.241 4.915 . 0 0 "[ .]" 1 213 1 14 TRP HE3 1 17 LEU MD2 5.000 . 6.600 2.963 2.098 3.723 . 0 0 "[ .]" 1 214 1 14 TRP HZ2 1 18 VAL MG1 5.000 . 6.910 4.891 4.581 5.344 . 0 0 "[ .]" 1 215 1 14 TRP HZ2 1 18 VAL MG2 5.000 . 6.750 2.726 2.360 2.917 . 0 0 "[ .]" 1 216 1 14 TRP HZ3 1 17 LEU MD1 5.000 . 6.600 3.732 2.974 4.961 . 0 0 "[ .]" 1 217 1 14 TRP HZ3 1 17 LEU MD2 5.000 . 6.500 2.647 2.267 3.380 . 0 0 "[ .]" 1 218 1 15 ALA H 1 15 ALA HA 2.500 . 2.960 2.932 2.905 2.946 . 0 0 "[ .]" 1 219 1 15 ALA H 1 15 ALA MB 2.500 . 4.000 2.267 2.266 2.268 . 0 0 "[ .]" 1 220 1 15 ALA HA 1 18 VAL H 3.500 . 3.800 3.095 2.963 3.184 . 0 0 "[ .]" 1 221 1 15 ALA HA 1 18 VAL HB 3.500 . 3.800 2.466 2.299 2.728 . 0 0 "[ .]" 1 222 1 15 ALA HA 1 18 VAL MG1 5.000 . 5.500 3.003 2.156 3.880 . 0 0 "[ .]" 1 223 1 15 ALA HA 1 18 VAL MG2 5.000 . 5.500 3.268 2.481 3.968 . 0 0 "[ .]" 1 224 1 15 ALA HA 1 19 GLU H 5.000 . 5.000 4.533 4.387 4.791 . 0 0 "[ .]" 1 225 1 15 ALA MB 1 16 GLY H 2.500 . 4.800 2.629 2.492 2.702 . 0 0 "[ .]" 1 226 1 15 ALA MB 1 18 VAL HA 5.000 . 7.550 6.239 6.129 6.330 . 0 0 "[ .]" 1 227 1 15 ALA MB 1 18 VAL HB 5.000 . 6.500 4.035 3.706 4.401 . 0 0 "[ .]" 1 228 1 16 GLY H 1 16 GLY HA2 2.500 . 2.980 2.949 2.934 2.959 . 0 0 "[ .]" 1 229 1 16 GLY H 1 16 GLY HA3 3.500 . 2.980 2.416 2.416 2.416 . 0 0 "[ .]" 1 230 1 16 GLY H 1 17 LEU H 2.500 . 2.800 2.547 2.490 2.614 . 0 0 "[ .]" 1 231 1 16 GLY HA3 1 17 LEU H 3.500 . 3.800 2.840 2.799 2.873 . 0 0 "[ .]" 1 232 1 17 LEU H 1 17 LEU HA 2.500 . 2.990 2.951 2.932 2.973 . 0 0 "[ .]" 1 233 1 17 LEU H 1 17 LEU HB2 2.500 . 3.270 2.355 2.202 2.517 . 0 0 "[ .]" 1 234 1 17 LEU H 1 17 LEU HB3 2.341 . 3.060 2.837 2.610 3.091 0.031 1 0 "[ .]" 1 235 1 17 LEU H 1 17 LEU MD2 5.000 . 6.500 4.434 4.302 4.572 . 0 0 "[ .]" 1 236 1 17 LEU H 1 17 LEU HG 5.000 . 5.000 4.448 4.184 4.694 . 0 0 "[ .]" 1 237 1 17 LEU HA 1 17 LEU HB3 2.500 . 3.050 3.060 3.010 3.091 0.041 3 0 "[ .]" 1 238 1 17 LEU HA 1 17 LEU MD1 2.500 . 5.000 3.086 1.927 3.861 . 0 0 "[ .]" 1 239 1 17 LEU HA 1 17 LEU MD2 3.500 . 5.000 3.263 2.803 3.924 . 0 0 "[ .]" 1 240 1 17 LEU HA 1 17 LEU HG 3.500 . 3.800 2.796 2.387 3.326 . 0 0 "[ .]" 1 241 1 17 LEU HA 1 18 VAL H 3.500 . 3.800 3.458 3.444 3.467 . 0 0 "[ .]" 1 242 1 17 LEU MD1 1 20 LYS QE 5.000 . 7.750 4.145 1.823 5.697 . 0 0 "[ .]" 1 243 1 17 LEU MD2 1 18 VAL H 5.001 . 6.501 4.462 3.912 5.014 . 0 0 "[ .]" 1 244 1 17 LEU MD2 1 20 LYS QE 5.000 . 7.750 3.986 3.377 5.074 . 0 0 "[ .]" 1 245 1 17 LEU HG 1 18 VAL H 5.000 . 5.450 4.845 4.297 5.144 . 0 0 "[ .]" 1 246 1 18 VAL H 1 18 VAL HA 2.500 . 2.990 2.961 2.935 2.990 . 3 0 "[ .]" 1 247 1 18 VAL H 1 18 VAL HB 2.500 . 2.900 2.302 2.201 2.438 . 0 0 "[ .]" 1 248 1 18 VAL H 1 18 VAL MG1 4.248 . 5.500 3.206 2.520 3.843 . 0 0 "[ .]" 1 249 1 18 VAL H 1 18 VAL MG2 2.500 . 5.500 3.377 2.650 3.875 . 0 0 "[ .]" 1 250 1 18 VAL H 1 19 GLU H 2.500 . 2.800 2.492 2.390 2.567 . 0 0 "[ .]" 1 251 1 18 VAL HA 1 18 VAL HB 3.500 . 3.080 2.876 2.634 3.083 0.003 1 0 "[ .]" 1 252 1 18 VAL HA 1 18 VAL MG1 3.500 . 5.000 3.077 2.724 3.371 . 0 0 "[ .]" 1 253 1 18 VAL HA 1 18 VAL MG2 3.500 . 5.000 2.413 2.330 2.529 . 0 0 "[ .]" 1 254 1 18 VAL HA 1 19 GLU H 3.500 . 3.800 3.475 3.455 3.496 . 0 0 "[ .]" 1 255 1 18 VAL HA 1 20 LYS H 5.000 . 5.000 4.120 3.741 4.345 . 0 0 "[ .]" 1 256 1 18 VAL HA 1 21 VAL H 3.500 . 3.800 3.418 3.018 3.655 . 0 0 "[ .]" 1 257 1 18 VAL HA 1 21 VAL HB 3.500 . 3.800 2.931 2.773 3.232 . 0 0 "[ .]" 1 258 1 18 VAL HA 1 21 VAL MG1 3.500 . 5.000 4.033 3.922 4.218 . 0 0 "[ .]" 1 259 1 18 VAL HA 1 22 GLN H 5.000 . 5.000 4.315 4.061 4.556 . 0 0 "[ .]" 1 260 1 18 VAL HB 1 19 GLU H 2.500 . 3.990 3.361 2.873 3.789 . 0 0 "[ .]" 1 261 1 18 VAL MG1 1 19 GLU H 5.000 . 6.500 2.772 2.329 3.445 . 0 0 "[ .]" 1 262 1 18 VAL MG1 1 22 GLN H 5.000 . 6.750 4.463 4.025 5.000 . 0 0 "[ .]" 1 263 1 18 VAL MG1 1 22 GLN HE21 5.000 . 6.840 3.123 2.292 5.374 . 0 0 "[ .]" 1 264 1 18 VAL MG1 1 22 GLN HE22 5.000 . 6.900 3.853 2.820 4.721 . 0 0 "[ .]" 1 265 1 18 VAL MG1 1 22 GLN HG2 5.000 . 6.890 4.131 2.684 5.966 . 0 0 "[ .]" 1 266 1 18 VAL MG1 1 22 GLN HG3 5.000 . 6.850 4.035 2.602 5.135 . 0 0 "[ .]" 1 267 1 18 VAL MG2 1 19 GLU H 5.000 . 6.500 4.226 4.010 4.369 . 0 0 "[ .]" 1 268 1 18 VAL MG2 1 22 GLN HG3 5.000 . 6.850 4.963 3.611 6.140 . 0 0 "[ .]" 1 269 1 19 GLU H 1 19 GLU HA 2.500 . 2.990 2.928 2.896 2.968 . 0 0 "[ .]" 1 270 1 19 GLU H 1 19 GLU QB 2.500 . 3.800 2.256 2.051 2.809 . 0 0 "[ .]" 1 271 1 19 GLU H 1 19 GLU HG2 5.000 . 5.000 3.700 2.534 4.787 . 0 0 "[ .]" 1 272 1 19 GLU H 1 19 GLU HG3 5.000 . 5.000 3.748 2.035 4.537 . 0 0 "[ .]" 1 273 1 19 GLU HA 1 19 GLU QB 2.500 . 3.800 2.395 2.193 2.612 . 0 0 "[ .]" 1 274 1 19 GLU HA 1 19 GLU HG2 3.500 . 4.500 3.300 2.244 4.059 . 0 0 "[ .]" 1 275 1 19 GLU HA 1 19 GLU HG3 3.500 . 4.500 3.219 2.296 3.699 . 0 0 "[ .]" 1 276 1 19 GLU HA 1 22 GLN H 3.500 . 3.800 3.467 3.245 3.774 . 0 0 "[ .]" 1 277 1 19 GLU HA 1 22 GLN QB 3.500 . 4.800 2.631 2.293 3.043 . 0 0 "[ .]" 1 278 1 19 GLU QB 1 20 LYS H 3.500 . 4.800 2.857 2.532 3.388 . 0 0 "[ .]" 1 279 1 20 LYS H 1 20 LYS HA 2.500 . 2.980 2.923 2.884 2.955 . 0 0 "[ .]" 1 280 1 20 LYS H 1 20 LYS HB2 2.500 . 2.850 2.434 2.360 2.668 . 0 0 "[ .]" 1 281 1 20 LYS H 1 20 LYS HB3 2.340 . 2.850 2.716 2.478 2.798 . 0 0 "[ .]" 1 282 1 20 LYS H 1 20 LYS QD 5.000 . 6.000 4.853 4.626 5.193 . 0 0 "[ .]" 1 283 1 20 LYS H 1 20 LYS HG3 3.500 . 5.000 4.517 4.410 4.661 . 0 0 "[ .]" 1 284 1 20 LYS H 1 21 VAL H 2.500 . 2.800 2.643 2.563 2.730 . 0 0 "[ .]" 1 285 1 20 LYS H 1 21 VAL MG1 5.000 . 7.100 5.797 5.573 5.926 . 0 0 "[ .]" 1 286 1 20 LYS H 1 21 VAL MG2 5.000 . 7.100 4.911 4.579 5.153 . 0 0 "[ .]" 1 287 1 20 LYS HA 1 20 LYS HB2 2.500 . 3.080 2.620 2.516 2.672 . 0 0 "[ .]" 1 288 1 20 LYS HA 1 20 LYS HB3 2.500 . 3.080 3.092 3.087 3.098 0.018 2 0 "[ .]" 1 289 1 20 LYS HA 1 20 LYS QE 5.000 . 6.000 4.336 4.109 4.594 . 0 0 "[ .]" 1 290 1 20 LYS HA 1 23 ALA MB 2.500 . 5.200 3.607 3.303 3.888 . 0 0 "[ .]" 1 291 1 20 LYS HB2 1 21 VAL H 3.500 . 3.800 3.691 3.600 3.727 . 0 0 "[ .]" 1 292 1 20 LYS HB3 1 21 VAL H 3.340 . 3.800 2.534 2.334 2.664 . 0 0 "[ .]" 1 293 1 20 LYS QE 1 20 LYS HG2 3.500 . 4.800 2.723 1.997 3.350 . 0 0 "[ .]" 1 294 1 20 LYS QE 1 20 LYS HG3 3.500 . 4.800 2.977 2.129 3.323 . 0 0 "[ .]" 1 295 1 21 VAL H 1 21 VAL HA 2.500 . 2.990 2.975 2.934 2.991 0.001 1 0 "[ .]" 1 296 1 21 VAL H 1 21 VAL HB 2.500 . 2.800 2.226 2.156 2.296 . 0 0 "[ .]" 1 297 1 21 VAL H 1 21 VAL MG1 3.500 . 5.500 3.733 3.569 3.828 . 0 0 "[ .]" 1 298 1 21 VAL HA 1 21 VAL HB 3.500 . 3.070 3.050 3.007 3.077 0.007 5 0 "[ .]" 1 299 1 21 VAL HA 1 21 VAL MG1 3.500 . 5.000 2.872 2.794 2.966 . 0 0 "[ .]" 1 300 1 21 VAL HA 1 21 VAL MG2 3.500 . 5.000 2.420 2.390 2.457 . 0 0 "[ .]" 1 301 1 21 VAL HA 1 24 ALA H 3.500 . 3.800 3.551 2.783 3.805 0.005 5 0 "[ .]" 1 302 1 21 VAL HA 1 24 ALA MB 3.500 . 5.000 3.285 2.386 3.964 . 0 0 "[ .]" 1 303 1 21 VAL HB 1 22 GLN H 3.500 . 3.950 3.141 2.957 3.345 . 0 0 "[ .]" 1 304 1 21 VAL MG1 1 22 GLN H 4.748 . 6.000 3.339 2.738 3.681 . 0 0 "[ .]" 1 305 1 21 VAL MG2 1 22 GLN H 3.500 . 6.000 4.329 4.274 4.397 . 0 0 "[ .]" 1 306 1 21 VAL MG2 1 22 GLN HA 3.500 . 6.650 5.539 5.397 5.640 . 0 0 "[ .]" 1 307 1 22 GLN H 1 22 GLN HA 2.500 . 3.030 2.925 2.849 3.008 . 0 0 "[ .]" 1 308 1 22 GLN H 1 22 GLN QB 2.340 . 3.800 2.218 2.051 2.468 . 0 0 "[ .]" 1 309 1 22 GLN H 1 22 GLN HG2 3.500 . 5.013 3.715 2.353 4.714 . 0 0 "[ .]" 1 310 1 22 GLN H 1 22 GLN HG3 3.500 . 5.013 3.913 3.158 4.563 . 0 0 "[ .]" 1 311 1 22 GLN H 1 23 ALA H 2.500 . 2.800 2.679 2.492 2.805 0.005 2 0 "[ .]" 1 312 1 22 GLN HA 1 22 GLN HG2 3.500 . 5.000 2.892 2.267 3.287 . 0 0 "[ .]" 1 313 1 22 GLN HA 1 22 GLN HG3 3.389 . 5.000 3.181 2.512 3.857 . 0 0 "[ .]" 1 314 1 22 GLN HA 1 23 ALA H 3.500 . 3.800 3.394 3.028 3.502 . 0 0 "[ .]" 1 315 1 22 GLN HE21 1 22 GLN HG2 3.389 . 3.800 2.737 2.119 3.492 . 0 0 "[ .]" 1 316 1 22 GLN HG3 1 23 ALA H 5.000 . 5.290 5.153 5.039 5.281 . 0 0 "[ .]" 1 317 1 23 ALA H 1 23 ALA HA 2.500 . 3.060 3.027 2.985 3.058 . 0 0 "[ .]" 1 318 1 23 ALA H 1 23 ALA MB 2.500 . 4.000 2.356 2.285 2.465 . 0 0 "[ .]" 1 319 1 23 ALA HA 1 24 ALA H 2.500 . 3.500 3.253 2.841 3.533 0.033 1 0 "[ .]" 1 320 1 24 ALA H 1 24 ALA HA 2.500 . 3.000 2.755 2.388 3.009 0.009 4 0 "[ .]" 1 stop_ save_
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