NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
515155 | 2lfm | 17764 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lfm 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 447 _Distance_constraint_stats_list.Viol_count 191 _Distance_constraint_stats_list.Viol_total 72.549 _Distance_constraint_stats_list.Viol_max 0.088 _Distance_constraint_stats_list.Viol_rms 0.0046 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0004 _Distance_constraint_stats_list.Viol_average_violations_only 0.0190 _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 2 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 3 GLU 0.000 0.000 . 0 "[ . 1 . 2]" 1 4 PHE 0.212 0.041 14 0 "[ . 1 . 2]" 1 5 ARG 0.197 0.041 14 0 "[ . 1 . 2]" 1 6 HIS 0.000 0.000 . 0 "[ . 1 . 2]" 1 7 ASP 0.000 0.000 . 0 "[ . 1 . 2]" 1 8 SER 0.001 0.001 19 0 "[ . 1 . 2]" 1 9 GLY 0.001 0.001 19 0 "[ . 1 . 2]" 1 10 TYR 0.211 0.026 19 0 "[ . 1 . 2]" 1 11 GLU 0.507 0.026 19 0 "[ . 1 . 2]" 1 12 VAL 0.222 0.026 19 0 "[ . 1 . 2]" 1 13 HIS 0.458 0.026 19 0 "[ . 1 . 2]" 1 14 HIS 0.011 0.005 19 0 "[ . 1 . 2]" 1 15 GLN 1.738 0.088 19 0 "[ . 1 . 2]" 1 16 LYS 0.015 0.004 12 0 "[ . 1 . 2]" 1 17 LEU 2.279 0.088 19 0 "[ . 1 . 2]" 1 18 VAL 0.146 0.012 17 0 "[ . 1 . 2]" 1 19 PHE 0.579 0.024 13 0 "[ . 1 . 2]" 1 20 PHE 0.096 0.007 17 0 "[ . 1 . 2]" 1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 22 GLU 0.002 0.001 18 0 "[ . 1 . 2]" 1 23 ASP 0.080 0.020 8 0 "[ . 1 . 2]" 1 24 VAL 0.089 0.020 8 0 "[ . 1 . 2]" 1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 27 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 28 LYS 0.177 0.056 20 0 "[ . 1 . 2]" 1 29 GLY 0.177 0.056 20 0 "[ . 1 . 2]" 1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 31 ILE 0.000 0.000 . 0 "[ . 1 . 2]" 1 32 ILE 0.000 0.000 . 0 "[ . 1 . 2]" 1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 34 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 35 MET 0.000 0.000 . 0 "[ . 1 . 2]" 1 36 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 39 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 40 VAL 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 2 ALA H 1 2 ALA MB . . 3.020 2.387 2.028 2.793 . 0 0 "[ . 1 . 2]" 1 2 1 2 ALA HA 1 3 GLU H . . 3.270 2.400 2.149 2.587 . 0 0 "[ . 1 . 2]" 1 3 1 2 ALA HA 1 3 GLU QB . . 4.500 4.260 4.025 4.484 . 0 0 "[ . 1 . 2]" 1 4 1 2 ALA MB 1 3 GLU H . . 3.620 2.512 2.143 3.138 . 0 0 "[ . 1 . 2]" 1 5 1 2 ALA MB 1 3 GLU HA . . 4.700 4.158 3.857 4.454 . 0 0 "[ . 1 . 2]" 1 6 1 2 ALA MB 1 3 GLU QB . . 4.620 4.279 3.908 4.598 . 0 0 "[ . 1 . 2]" 1 7 1 2 ALA MB 1 4 PHE H . . 5.500 5.116 4.289 5.460 . 0 0 "[ . 1 . 2]" 1 8 1 3 GLU H 1 3 GLU HB2 . . 3.800 2.713 2.245 3.739 . 0 0 "[ . 1 . 2]" 1 9 1 3 GLU H 1 3 GLU QB . . 3.310 2.424 2.172 3.085 . 0 0 "[ . 1 . 2]" 1 10 1 3 GLU H 1 3 GLU HB3 . . 3.800 3.210 2.491 3.782 . 0 0 "[ . 1 . 2]" 1 11 1 3 GLU H 1 3 GLU HG2 . . 4.760 3.518 2.016 4.632 . 0 0 "[ . 1 . 2]" 1 12 1 3 GLU H 1 3 GLU QG . . 4.140 3.075 2.002 4.059 . 0 0 "[ . 1 . 2]" 1 13 1 3 GLU H 1 3 GLU HG3 . . 4.760 3.735 2.213 4.489 . 0 0 "[ . 1 . 2]" 1 14 1 3 GLU H 1 4 PHE H . . 4.740 4.488 4.121 4.625 . 0 0 "[ . 1 . 2]" 1 15 1 3 GLU HA 1 3 GLU HG2 . . 4.060 3.053 2.319 3.852 . 0 0 "[ . 1 . 2]" 1 16 1 3 GLU HA 1 3 GLU QG . . 3.460 2.648 2.193 3.339 . 0 0 "[ . 1 . 2]" 1 17 1 3 GLU HA 1 3 GLU HG3 . . 4.060 3.169 2.216 3.870 . 0 0 "[ . 1 . 2]" 1 18 1 3 GLU HA 1 4 PHE H . . 2.950 2.247 2.140 2.589 . 0 0 "[ . 1 . 2]" 1 19 1 3 GLU HA 1 4 PHE QB . . 4.780 4.319 4.095 4.537 . 0 0 "[ . 1 . 2]" 1 20 1 3 GLU HA 1 4 PHE QD . . 4.600 3.519 3.107 4.019 . 0 0 "[ . 1 . 2]" 1 21 1 3 GLU QB 1 4 PHE H . . 3.680 3.051 2.030 3.576 . 0 0 "[ . 1 . 2]" 1 22 1 3 GLU QB 1 4 PHE QB . . 5.340 4.975 4.508 5.307 . 0 0 "[ . 1 . 2]" 1 23 1 3 GLU QB 1 4 PHE QD . . 5.340 4.677 3.453 5.336 . 0 0 "[ . 1 . 2]" 1 24 1 3 GLU QG 1 4 PHE H . . 4.680 3.607 2.019 4.387 . 0 0 "[ . 1 . 2]" 1 25 1 3 GLU HG2 1 4 PHE H . . 5.440 4.167 2.326 5.219 . 0 0 "[ . 1 . 2]" 1 26 1 3 GLU HG3 1 4 PHE H . . 5.440 4.169 2.028 5.356 . 0 0 "[ . 1 . 2]" 1 27 1 4 PHE H 1 4 PHE QB . . 3.080 2.738 2.318 2.995 . 0 0 "[ . 1 . 2]" 1 28 1 4 PHE H 1 4 PHE QE . . 4.220 3.966 3.838 4.226 0.006 10 0 "[ . 1 . 2]" 1 29 1 4 PHE H 1 21 ALA MB . . 5.500 4.644 3.983 5.233 . 0 0 "[ . 1 . 2]" 1 30 1 4 PHE H 1 24 VAL QG . . 5.300 5.162 4.671 5.303 0.003 17 0 "[ . 1 . 2]" 1 31 1 4 PHE HA 1 4 PHE QD . . 4.100 3.684 3.089 3.728 . 0 0 "[ . 1 . 2]" 1 32 1 4 PHE HA 1 5 ARG HA . . 5.150 4.558 4.307 4.885 . 0 0 "[ . 1 . 2]" 1 33 1 4 PHE QB 1 5 ARG H . . 3.950 3.219 2.002 3.991 0.041 14 0 "[ . 1 . 2]" 1 34 1 4 PHE QB 1 5 ARG HA . . 4.830 4.521 4.237 4.764 . 0 0 "[ . 1 . 2]" 1 35 1 4 PHE QB 1 18 VAL MG2 . . 4.910 4.187 3.149 4.899 . 0 0 "[ . 1 . 2]" 1 36 1 4 PHE QD 1 5 ARG H . . 4.940 3.222 2.261 4.234 . 0 0 "[ . 1 . 2]" 1 37 1 4 PHE QD 1 18 VAL MG2 . . 4.110 3.081 2.462 3.625 . 0 0 "[ . 1 . 2]" 1 38 1 4 PHE QD 1 21 ALA MB . . 3.910 2.589 1.893 3.153 . 0 0 "[ . 1 . 2]" 1 39 1 4 PHE QD 1 22 GLU HA . . 5.200 4.365 3.662 5.136 . 0 0 "[ . 1 . 2]" 1 40 1 4 PHE QD 1 22 GLU HB2 . . 5.500 4.916 4.273 5.500 . 0 0 "[ . 1 . 2]" 1 41 1 4 PHE QD 1 24 VAL QG . . 4.170 3.614 3.143 4.171 0.001 10 0 "[ . 1 . 2]" 1 42 1 4 PHE QE 1 5 ARG H . . 5.500 4.580 3.869 5.507 0.007 10 0 "[ . 1 . 2]" 1 43 1 4 PHE QE 1 5 ARG QD . . 5.500 4.426 2.453 5.498 . 0 0 "[ . 1 . 2]" 1 44 1 4 PHE QE 1 18 VAL MG1 . . 4.740 4.281 3.119 4.741 0.001 5 0 "[ . 1 . 2]" 1 45 1 4 PHE QE 1 18 VAL MG2 . . 4.000 2.975 1.924 3.701 . 0 0 "[ . 1 . 2]" 1 46 1 4 PHE QE 1 21 ALA HA . . 5.500 5.034 4.527 5.432 . 0 0 "[ . 1 . 2]" 1 47 1 4 PHE QE 1 21 ALA MB . . 3.700 3.160 2.756 3.700 . 0 0 "[ . 1 . 2]" 1 48 1 4 PHE QE 1 22 GLU HA . . 4.620 2.749 1.998 3.366 . 0 0 "[ . 1 . 2]" 1 49 1 4 PHE QE 1 22 GLU HB2 . . 4.330 3.127 2.462 3.720 . 0 0 "[ . 1 . 2]" 1 50 1 4 PHE QE 1 24 VAL H . . 5.500 5.139 4.660 5.494 . 0 0 "[ . 1 . 2]" 1 51 1 4 PHE QE 1 24 VAL QG . . 4.030 3.380 2.227 4.008 . 0 0 "[ . 1 . 2]" 1 52 1 5 ARG H 1 5 ARG HG2 . . 4.240 3.169 2.095 4.034 . 0 0 "[ . 1 . 2]" 1 53 1 5 ARG H 1 5 ARG QG . . 3.530 2.626 1.963 3.495 . 0 0 "[ . 1 . 2]" 1 54 1 5 ARG H 1 5 ARG HG3 . . 4.240 3.230 1.980 4.236 . 0 0 "[ . 1 . 2]" 1 55 1 5 ARG HA 1 5 ARG QD . . 3.970 3.267 2.020 3.945 . 0 0 "[ . 1 . 2]" 1 56 1 5 ARG QB 1 5 ARG QD . . 3.230 2.158 1.963 2.720 . 0 0 "[ . 1 . 2]" 1 57 1 6 HIS HA 1 6 HIS HD2 . . 4.410 3.733 2.142 4.391 . 0 0 "[ . 1 . 2]" 1 58 1 6 HIS QB 1 6 HIS HD2 . . 3.370 2.978 2.685 3.298 . 0 0 "[ . 1 . 2]" 1 59 1 6 HIS QB 1 7 ASP H . . 4.120 2.951 1.984 4.021 . 0 0 "[ . 1 . 2]" 1 60 1 6 HIS HB2 1 7 ASP H . . 4.720 3.700 2.001 4.605 . 0 0 "[ . 1 . 2]" 1 61 1 6 HIS HB3 1 7 ASP H . . 4.720 3.367 1.994 4.648 . 0 0 "[ . 1 . 2]" 1 62 1 6 HIS HD2 1 7 ASP H . . 4.480 3.677 1.993 4.472 . 0 0 "[ . 1 . 2]" 1 63 1 6 HIS HD2 1 7 ASP HA . . 4.780 4.120 3.018 4.775 . 0 0 "[ . 1 . 2]" 1 64 1 6 HIS HD2 1 7 ASP QB . . 4.690 3.745 2.069 4.643 . 0 0 "[ . 1 . 2]" 1 65 1 7 ASP QB 1 8 SER H . . 3.490 2.774 1.961 3.487 . 0 0 "[ . 1 . 2]" 1 66 1 8 SER HA 1 10 TYR H . . 5.500 4.794 3.698 5.500 . 0 0 "[ . 1 . 2]" 1 67 1 8 SER QB 1 9 GLY H . . 3.970 3.124 2.196 3.971 0.001 19 0 "[ . 1 . 2]" 1 68 1 9 GLY H 1 10 TYR H . . 4.710 2.961 1.910 4.176 . 0 0 "[ . 1 . 2]" 1 69 1 9 GLY QA 1 10 TYR HA . . 4.460 4.030 3.942 4.123 . 0 0 "[ . 1 . 2]" 1 70 1 9 GLY QA 1 10 TYR HB2 . . 4.760 4.036 3.694 4.559 . 0 0 "[ . 1 . 2]" 1 71 1 9 GLY HA2 1 10 TYR HB2 . . 5.500 4.641 4.132 5.336 . 0 0 "[ . 1 . 2]" 1 72 1 9 GLY HA3 1 10 TYR HB2 . . 5.500 4.532 3.952 5.488 . 0 0 "[ . 1 . 2]" 1 73 1 10 TYR H 1 10 TYR HB2 . . 3.480 2.936 2.513 3.227 . 0 0 "[ . 1 . 2]" 1 74 1 10 TYR H 1 10 TYR HB3 . . 3.430 3.048 2.813 3.277 . 0 0 "[ . 1 . 2]" 1 75 1 10 TYR H 1 10 TYR QD . . 4.500 4.386 4.186 4.503 0.003 17 0 "[ . 1 . 2]" 1 76 1 10 TYR H 1 11 GLU H . . 4.720 4.432 4.367 4.534 . 0 0 "[ . 1 . 2]" 1 77 1 10 TYR H 1 11 GLU HA . . 5.500 4.981 4.755 5.355 . 0 0 "[ . 1 . 2]" 1 78 1 10 TYR HA 1 10 TYR QD . . 3.450 2.404 2.302 2.446 . 0 0 "[ . 1 . 2]" 1 79 1 10 TYR HA 1 10 TYR QE . . 4.380 4.321 4.286 4.335 . 0 0 "[ . 1 . 2]" 1 80 1 10 TYR HA 1 11 GLU H . . 3.210 2.490 2.483 2.492 . 0 0 "[ . 1 . 2]" 1 81 1 10 TYR HB2 1 11 GLU H . . 3.890 3.866 3.864 3.870 . 0 0 "[ . 1 . 2]" 1 82 1 10 TYR HB2 1 12 VAL HB . . 5.500 4.951 4.857 5.198 . 0 0 "[ . 1 . 2]" 1 83 1 10 TYR HB2 1 12 VAL MG1 . . 4.370 3.081 3.071 3.110 . 0 0 "[ . 1 . 2]" 1 84 1 10 TYR HB3 1 11 GLU H . . 4.040 3.066 3.058 3.088 . 0 0 "[ . 1 . 2]" 1 85 1 10 TYR HB3 1 12 VAL HA . . 5.220 4.790 4.732 4.940 . 0 0 "[ . 1 . 2]" 1 86 1 10 TYR HB3 1 12 VAL MG1 . . 4.230 1.886 1.881 1.890 . 0 0 "[ . 1 . 2]" 1 87 1 10 TYR HB3 1 12 VAL MG2 . . 4.440 4.401 4.377 4.466 0.026 19 0 "[ . 1 . 2]" 1 88 1 10 TYR QD 1 11 GLU H . . 4.830 2.837 2.800 2.921 . 0 0 "[ . 1 . 2]" 1 89 1 10 TYR QD 1 11 GLU HA . . 4.980 4.832 4.795 4.916 . 0 0 "[ . 1 . 2]" 1 90 1 10 TYR QD 1 11 GLU HB2 . . 5.420 5.200 5.142 5.352 . 0 0 "[ . 1 . 2]" 1 91 1 10 TYR QD 1 11 GLU HG2 . . 4.840 3.556 2.774 4.240 . 0 0 "[ . 1 . 2]" 1 92 1 10 TYR QD 1 11 GLU QG . . 4.260 2.904 2.716 3.118 . 0 0 "[ . 1 . 2]" 1 93 1 10 TYR QD 1 11 GLU HG3 . . 4.840 3.269 2.750 4.517 . 0 0 "[ . 1 . 2]" 1 94 1 10 TYR QD 1 12 VAL HA . . 4.670 3.659 3.604 3.799 . 0 0 "[ . 1 . 2]" 1 95 1 10 TYR QD 1 12 VAL HB . . 4.570 2.247 2.166 2.285 . 0 0 "[ . 1 . 2]" 1 96 1 10 TYR QD 1 12 VAL MG1 . . 4.130 2.415 1.950 2.594 . 0 0 "[ . 1 . 2]" 1 97 1 10 TYR QD 1 12 VAL MG2 . . 4.620 3.895 3.752 3.954 . 0 0 "[ . 1 . 2]" 1 98 1 10 TYR QE 1 12 VAL HA . . 4.790 4.795 4.793 4.799 0.009 9 0 "[ . 1 . 2]" 1 99 1 10 TYR QE 1 12 VAL MG1 . . 4.760 4.341 3.902 4.509 . 0 0 "[ . 1 . 2]" 1 100 1 10 TYR QE 1 12 VAL MG2 . . 5.240 5.006 4.720 5.118 . 0 0 "[ . 1 . 2]" 1 101 1 11 GLU H 1 11 GLU HB2 . . 3.600 3.602 3.600 3.612 0.012 17 0 "[ . 1 . 2]" 1 102 1 11 GLU H 1 11 GLU HB3 . . 3.650 2.768 2.699 2.779 . 0 0 "[ . 1 . 2]" 1 103 1 11 GLU H 1 11 GLU HG2 . . 4.030 2.191 1.950 2.961 . 0 0 "[ . 1 . 2]" 1 104 1 11 GLU H 1 11 GLU HG3 . . 4.030 2.726 2.064 3.637 . 0 0 "[ . 1 . 2]" 1 105 1 11 GLU H 1 12 VAL H . . 4.100 2.435 2.399 2.450 . 0 0 "[ . 1 . 2]" 1 106 1 11 GLU H 1 12 VAL MG1 . . 4.580 3.863 3.768 3.900 . 0 0 "[ . 1 . 2]" 1 107 1 11 GLU HA 1 11 GLU QG . . 3.670 3.340 3.332 3.407 . 0 0 "[ . 1 . 2]" 1 108 1 11 GLU HA 1 12 VAL MG1 . . 4.550 4.400 4.366 4.485 . 0 0 "[ . 1 . 2]" 1 109 1 11 GLU HA 1 13 HIS H . . 5.500 5.523 5.521 5.526 0.026 19 0 "[ . 1 . 2]" 1 110 1 11 GLU HA 1 13 HIS HD2 . . 4.800 4.356 3.935 4.772 . 0 0 "[ . 1 . 2]" 1 111 1 11 GLU HB2 1 12 VAL H . . 4.190 4.089 3.972 4.175 . 0 0 "[ . 1 . 2]" 1 112 1 11 GLU HB2 1 13 HIS H . . 5.500 5.366 5.344 5.440 . 0 0 "[ . 1 . 2]" 1 113 1 11 GLU HB2 1 13 HIS HD2 . . 4.710 4.378 3.974 4.691 . 0 0 "[ . 1 . 2]" 1 114 1 11 GLU QG 1 12 VAL MG1 . . 4.780 4.166 3.965 4.248 . 0 0 "[ . 1 . 2]" 1 115 1 11 GLU QG 1 13 HIS H . . 5.340 5.012 4.895 5.341 0.001 17 0 "[ . 1 . 2]" 1 116 1 11 GLU HG2 1 12 VAL H . . 4.370 3.513 2.417 4.312 . 0 0 "[ . 1 . 2]" 1 117 1 11 GLU HG3 1 12 VAL H . . 4.370 2.854 2.464 4.285 . 0 0 "[ . 1 . 2]" 1 118 1 12 VAL H 1 12 VAL HB . . 3.150 2.588 2.579 2.592 . 0 0 "[ . 1 . 2]" 1 119 1 12 VAL H 1 12 VAL MG1 . . 3.120 2.166 2.157 2.183 . 0 0 "[ . 1 . 2]" 1 120 1 12 VAL HA 1 12 VAL MG1 . . 3.280 3.182 3.182 3.183 . 0 0 "[ . 1 . 2]" 1 121 1 12 VAL HA 1 12 VAL MG2 . . 3.210 2.338 2.321 2.392 . 0 0 "[ . 1 . 2]" 1 122 1 12 VAL HA 1 13 HIS H . . 3.550 2.144 2.142 2.144 . 0 0 "[ . 1 . 2]" 1 123 1 12 VAL HA 1 13 HIS HA . . 4.870 4.404 4.402 4.406 . 0 0 "[ . 1 . 2]" 1 124 1 12 VAL HA 1 13 HIS HB2 . . 4.650 4.349 4.250 4.522 . 0 0 "[ . 1 . 2]" 1 125 1 12 VAL HA 1 14 HIS QB . . 5.340 4.664 4.538 4.924 . 0 0 "[ . 1 . 2]" 1 126 1 12 VAL HB 1 14 HIS H . . 4.850 4.529 4.412 4.633 . 0 0 "[ . 1 . 2]" 1 127 1 12 VAL MG1 1 13 HIS H . . 4.380 4.161 4.152 4.166 . 0 0 "[ . 1 . 2]" 1 128 1 12 VAL MG1 1 14 HIS H . . 4.130 3.956 3.716 4.135 0.005 19 0 "[ . 1 . 2]" 1 129 1 12 VAL MG1 1 15 GLN H . . 4.120 2.922 2.760 3.071 . 0 0 "[ . 1 . 2]" 1 130 1 12 VAL MG1 1 15 GLN HA . . 4.290 4.098 3.800 4.293 0.003 19 0 "[ . 1 . 2]" 1 131 1 12 VAL MG1 1 15 GLN QE . . 4.710 3.026 2.258 3.810 . 0 0 "[ . 1 . 2]" 1 132 1 12 VAL MG1 1 15 GLN QG . . 4.410 3.170 3.034 3.379 . 0 0 "[ . 1 . 2]" 1 133 1 12 VAL MG2 1 13 HIS H . . 4.270 2.846 2.741 2.952 . 0 0 "[ . 1 . 2]" 1 134 1 12 VAL MG2 1 13 HIS HB2 . . 4.810 4.290 4.101 4.479 . 0 0 "[ . 1 . 2]" 1 135 1 12 VAL MG2 1 14 HIS H . . 4.050 2.001 1.878 2.164 . 0 0 "[ . 1 . 2]" 1 136 1 12 VAL MG2 1 14 HIS HA . . 4.390 3.853 3.733 3.986 . 0 0 "[ . 1 . 2]" 1 137 1 12 VAL MG2 1 14 HIS QB . . 4.330 2.052 1.903 2.300 . 0 0 "[ . 1 . 2]" 1 138 1 12 VAL MG2 1 15 GLN QG . . 4.870 3.936 3.650 4.312 . 0 0 "[ . 1 . 2]" 1 139 1 13 HIS H 1 13 HIS HB2 . . 3.800 2.242 2.157 2.407 . 0 0 "[ . 1 . 2]" 1 140 1 13 HIS H 1 13 HIS HD1 . . 5.490 4.979 4.243 5.262 . 0 0 "[ . 1 . 2]" 1 141 1 13 HIS HA 1 13 HIS HD2 . . 4.450 2.832 2.289 3.758 . 0 0 "[ . 1 . 2]" 1 142 1 13 HIS HA 1 15 GLN H . . 4.990 3.584 3.461 3.633 . 0 0 "[ . 1 . 2]" 1 143 1 13 HIS HB2 1 14 HIS H . . 4.610 3.174 3.093 3.304 . 0 0 "[ . 1 . 2]" 1 144 1 14 HIS H 1 14 HIS HB2 . . 3.880 2.402 2.211 2.676 . 0 0 "[ . 1 . 2]" 1 145 1 14 HIS H 1 14 HIS QB . . 3.370 2.316 2.146 2.606 . 0 0 "[ . 1 . 2]" 1 146 1 14 HIS H 1 14 HIS HB3 . . 3.880 3.112 2.624 3.591 . 0 0 "[ . 1 . 2]" 1 147 1 14 HIS H 1 15 GLN HA . . 5.270 5.245 5.185 5.264 . 0 0 "[ . 1 . 2]" 1 148 1 14 HIS H 1 15 GLN QG . . 4.910 4.681 4.642 4.719 . 0 0 "[ . 1 . 2]" 1 149 1 14 HIS HA 1 15 GLN HA . . 5.500 4.732 4.729 4.738 . 0 0 "[ . 1 . 2]" 1 150 1 14 HIS QB 1 15 GLN HA . . 5.030 4.015 3.948 4.159 . 0 0 "[ . 1 . 2]" 1 151 1 15 GLN H 1 15 GLN HB2 . . 3.820 3.572 3.568 3.574 . 0 0 "[ . 1 . 2]" 1 152 1 15 GLN H 1 15 GLN HB3 . . 3.820 2.333 2.321 2.338 . 0 0 "[ . 1 . 2]" 1 153 1 15 GLN H 1 15 GLN QG . . 4.370 2.583 2.566 2.594 . 0 0 "[ . 1 . 2]" 1 154 1 15 GLN HA 1 15 GLN QG . . 3.700 3.288 3.283 3.290 . 0 0 "[ . 1 . 2]" 1 155 1 15 GLN HA 1 17 LEU H . . 3.940 3.348 3.347 3.349 . 0 0 "[ . 1 . 2]" 1 156 1 15 GLN HA 1 17 LEU HB2 . . 5.500 5.216 5.213 5.221 . 0 0 "[ . 1 . 2]" 1 157 1 15 GLN HA 1 17 LEU QB . . 4.630 3.616 3.614 3.620 . 0 0 "[ . 1 . 2]" 1 158 1 15 GLN HA 1 17 LEU HB3 . . 5.500 3.688 3.686 3.692 . 0 0 "[ . 1 . 2]" 1 159 1 15 GLN HA 1 17 LEU MD2 . . 4.760 4.074 4.067 4.087 . 0 0 "[ . 1 . 2]" 1 160 1 15 GLN HA 1 18 VAL H . . 4.930 3.862 3.860 3.863 . 0 0 "[ . 1 . 2]" 1 161 1 15 GLN QE 1 15 GLN QG . . 3.100 2.248 2.103 2.558 . 0 0 "[ . 1 . 2]" 1 162 1 15 GLN HE22 1 15 GLN QG . . 3.610 3.261 3.216 3.434 . 0 0 "[ . 1 . 2]" 1 163 1 15 GLN QG 1 16 LYS H . . 4.840 2.841 2.818 2.883 . 0 0 "[ . 1 . 2]" 1 164 1 15 GLN QG 1 16 LYS HA . . 3.950 3.255 3.248 3.258 . 0 0 "[ . 1 . 2]" 1 165 1 15 GLN QG 1 16 LYS QB . . 4.560 3.920 3.907 3.943 . 0 0 "[ . 1 . 2]" 1 166 1 15 GLN QG 1 17 LEU H . . 4.620 4.486 4.480 4.489 . 0 0 "[ . 1 . 2]" 1 167 1 15 GLN QG 1 17 LEU MD2 . . 5.500 5.587 5.584 5.588 0.088 19 0 "[ . 1 . 2]" 1 168 1 15 GLN QG 1 18 VAL MG1 . . 4.730 2.542 2.496 2.573 . 0 0 "[ . 1 . 2]" 1 169 1 16 LYS H 1 16 LYS HB2 . . 4.180 2.423 2.280 2.547 . 0 0 "[ . 1 . 2]" 1 170 1 16 LYS H 1 16 LYS QB . . 3.580 2.231 2.185 2.249 . 0 0 "[ . 1 . 2]" 1 171 1 16 LYS H 1 16 LYS HB3 . . 4.180 2.633 2.501 2.799 . 0 0 "[ . 1 . 2]" 1 172 1 16 LYS H 1 16 LYS QD . . 4.600 4.175 3.985 4.420 . 0 0 "[ . 1 . 2]" 1 173 1 16 LYS H 1 16 LYS HG2 . . 5.000 4.504 4.266 4.614 . 0 0 "[ . 1 . 2]" 1 174 1 16 LYS H 1 16 LYS QG . . 4.310 3.997 3.884 4.052 . 0 0 "[ . 1 . 2]" 1 175 1 16 LYS H 1 16 LYS HG3 . . 5.000 4.479 4.433 4.540 . 0 0 "[ . 1 . 2]" 1 176 1 16 LYS H 1 17 LEU H . . 4.640 2.754 2.754 2.755 . 0 0 "[ . 1 . 2]" 1 177 1 16 LYS HA 1 16 LYS QD . . 4.120 2.573 2.003 3.529 . 0 0 "[ . 1 . 2]" 1 178 1 16 LYS HA 1 16 LYS QG . . 3.430 2.684 2.240 2.989 . 0 0 "[ . 1 . 2]" 1 179 1 16 LYS HA 1 18 VAL H . . 5.160 3.509 3.507 3.511 . 0 0 "[ . 1 . 2]" 1 180 1 16 LYS HA 1 18 VAL MG1 . . 3.960 2.828 2.802 2.847 . 0 0 "[ . 1 . 2]" 1 181 1 16 LYS HA 1 19 PHE QD . . 5.210 4.821 4.820 4.823 . 0 0 "[ . 1 . 2]" 1 182 1 16 LYS QB 1 16 LYS QE . . 4.020 3.612 3.334 3.775 . 0 0 "[ . 1 . 2]" 1 183 1 16 LYS QB 1 17 LEU H . . 3.620 2.918 2.909 2.937 . 0 0 "[ . 1 . 2]" 1 184 1 16 LYS QB 1 18 VAL H . . 5.000 4.577 4.543 4.606 . 0 0 "[ . 1 . 2]" 1 185 1 16 LYS HB2 1 16 LYS QE . . 4.630 4.077 3.635 4.372 . 0 0 "[ . 1 . 2]" 1 186 1 16 LYS HB2 1 17 LEU H . . 4.280 4.047 3.928 4.135 . 0 0 "[ . 1 . 2]" 1 187 1 16 LYS HB3 1 16 LYS QE . . 4.630 4.080 3.811 4.402 . 0 0 "[ . 1 . 2]" 1 188 1 16 LYS HB3 1 17 LEU H . . 4.280 2.993 2.987 3.005 . 0 0 "[ . 1 . 2]" 1 189 1 16 LYS QD 1 17 LEU H . . 5.500 4.485 3.522 5.075 . 0 0 "[ . 1 . 2]" 1 190 1 16 LYS QD 1 18 VAL H . . 5.430 5.006 4.684 5.420 . 0 0 "[ . 1 . 2]" 1 191 1 16 LYS QD 1 19 PHE H . . 5.500 4.489 3.967 5.078 . 0 0 "[ . 1 . 2]" 1 192 1 16 LYS QE 1 16 LYS HG2 . . 3.710 2.661 2.052 3.259 . 0 0 "[ . 1 . 2]" 1 193 1 16 LYS QE 1 16 LYS HG3 . . 3.710 2.486 2.005 3.213 . 0 0 "[ . 1 . 2]" 1 194 1 16 LYS QE 1 18 VAL H . . 5.500 5.094 4.193 5.485 . 0 0 "[ . 1 . 2]" 1 195 1 16 LYS QE 1 18 VAL MG1 . . 4.060 3.863 2.794 4.064 0.004 12 0 "[ . 1 . 2]" 1 196 1 16 LYS QE 1 19 PHE H . . 4.150 3.617 3.061 4.065 . 0 0 "[ . 1 . 2]" 1 197 1 16 LYS QG 1 19 PHE HB3 . . 5.340 3.491 3.260 3.890 . 0 0 "[ . 1 . 2]" 1 198 1 16 LYS QG 1 19 PHE QD . . 5.140 3.905 3.469 4.676 . 0 0 "[ . 1 . 2]" 1 199 1 17 LEU H 1 17 LEU HB2 . . 3.770 2.821 2.817 2.823 . 0 0 "[ . 1 . 2]" 1 200 1 17 LEU H 1 17 LEU QB . . 3.200 2.146 2.144 2.148 . 0 0 "[ . 1 . 2]" 1 201 1 17 LEU H 1 17 LEU HB3 . . 3.770 2.224 2.222 2.228 . 0 0 "[ . 1 . 2]" 1 202 1 17 LEU H 1 18 VAL H . . 3.810 2.692 2.690 2.693 . 0 0 "[ . 1 . 2]" 1 203 1 17 LEU HA 1 17 LEU MD2 . . 4.050 3.630 3.629 3.631 . 0 0 "[ . 1 . 2]" 1 204 1 17 LEU HA 1 17 LEU HG . . 3.430 2.820 2.815 2.823 . 0 0 "[ . 1 . 2]" 1 205 1 17 LEU HA 1 18 VAL HA . . 4.970 4.872 4.870 4.874 . 0 0 "[ . 1 . 2]" 1 206 1 17 LEU HA 1 19 PHE H . . 4.850 3.444 3.443 3.445 . 0 0 "[ . 1 . 2]" 1 207 1 17 LEU HA 1 19 PHE QD . . 4.850 2.050 2.048 2.053 . 0 0 "[ . 1 . 2]" 1 208 1 17 LEU HA 1 19 PHE QE . . 4.580 2.454 2.452 2.458 . 0 0 "[ . 1 . 2]" 1 209 1 17 LEU HA 1 20 PHE H . . 5.490 4.035 4.034 4.037 . 0 0 "[ . 1 . 2]" 1 210 1 17 LEU QB 1 17 LEU MD1 . . 3.240 2.050 1.960 2.089 . 0 0 "[ . 1 . 2]" 1 211 1 17 LEU QB 1 17 LEU MD2 . . 2.800 2.057 2.056 2.058 . 0 0 "[ . 1 . 2]" 1 212 1 17 LEU QB 1 18 VAL H . . 3.780 3.108 3.106 3.110 . 0 0 "[ . 1 . 2]" 1 213 1 17 LEU QB 1 19 PHE H . . 5.260 4.663 4.662 4.664 . 0 0 "[ . 1 . 2]" 1 214 1 17 LEU QB 1 19 PHE QD . . 4.610 3.990 3.988 3.994 . 0 0 "[ . 1 . 2]" 1 215 1 17 LEU QB 1 19 PHE QE . . 5.110 3.764 3.759 3.772 . 0 0 "[ . 1 . 2]" 1 216 1 17 LEU HB2 1 17 LEU MD2 . . 3.510 3.122 3.122 3.123 . 0 0 "[ . 1 . 2]" 1 217 1 17 LEU HB2 1 18 VAL H . . 4.540 4.302 4.301 4.303 . 0 0 "[ . 1 . 2]" 1 218 1 17 LEU HB3 1 17 LEU MD2 . . 3.510 2.086 2.085 2.087 . 0 0 "[ . 1 . 2]" 1 219 1 17 LEU HB3 1 18 VAL H . . 4.540 3.188 3.187 3.191 . 0 0 "[ . 1 . 2]" 1 220 1 17 LEU MD1 1 19 PHE QE . . 4.130 4.035 4.009 4.095 . 0 0 "[ . 1 . 2]" 1 221 1 17 LEU MD1 1 20 PHE HB3 . . 5.090 4.459 4.422 4.476 . 0 0 "[ . 1 . 2]" 1 222 1 17 LEU MD1 1 20 PHE QD . . 4.960 4.745 4.735 4.759 . 0 0 "[ . 1 . 2]" 1 223 1 17 LEU MD2 1 18 VAL H . . 4.030 2.921 2.918 2.935 . 0 0 "[ . 1 . 2]" 1 224 1 17 LEU MD2 1 19 PHE QD . . 4.890 4.475 4.473 4.476 . 0 0 "[ . 1 . 2]" 1 225 1 17 LEU MD2 1 20 PHE QD . . 4.040 2.949 2.945 2.953 . 0 0 "[ . 1 . 2]" 1 226 1 17 LEU MD2 1 20 PHE QE . . 3.840 3.152 3.148 3.154 . 0 0 "[ . 1 . 2]" 1 227 1 17 LEU HG 1 18 VAL H . . 4.480 4.309 4.307 4.318 . 0 0 "[ . 1 . 2]" 1 228 1 17 LEU HG 1 18 VAL HA . . 5.000 4.266 4.262 4.276 . 0 0 "[ . 1 . 2]" 1 229 1 17 LEU HG 1 19 PHE QD . . 4.390 3.890 3.885 3.891 . 0 0 "[ . 1 . 2]" 1 230 1 17 LEU HG 1 19 PHE QE . . 4.460 3.467 3.458 3.469 . 0 0 "[ . 1 . 2]" 1 231 1 17 LEU HG 1 19 PHE HZ . . 5.500 5.522 5.520 5.524 0.024 13 0 "[ . 1 . 2]" 1 232 1 17 LEU HG 1 20 PHE HB2 . . 4.870 4.875 4.873 4.877 0.007 17 0 "[ . 1 . 2]" 1 233 1 17 LEU HG 1 20 PHE QD . . 4.650 3.719 3.715 3.727 . 0 0 "[ . 1 . 2]" 1 234 1 18 VAL H 1 18 VAL HB . . 3.380 2.543 2.541 2.544 . 0 0 "[ . 1 . 2]" 1 235 1 18 VAL H 1 18 VAL MG1 . . 3.050 2.206 2.158 2.250 . 0 0 "[ . 1 . 2]" 1 236 1 18 VAL H 1 19 PHE H . . 4.120 2.711 2.708 2.712 . 0 0 "[ . 1 . 2]" 1 237 1 18 VAL H 1 20 PHE H . . 4.610 4.509 4.506 4.510 . 0 0 "[ . 1 . 2]" 1 238 1 18 VAL HA 1 18 VAL MG1 . . 3.260 3.187 3.185 3.189 . 0 0 "[ . 1 . 2]" 1 239 1 18 VAL HA 1 18 VAL MG2 . . 3.170 2.348 2.330 2.352 . 0 0 "[ . 1 . 2]" 1 240 1 18 VAL HA 1 19 PHE HA . . 4.940 4.909 4.907 4.910 . 0 0 "[ . 1 . 2]" 1 241 1 18 VAL HA 1 20 PHE H . . 5.450 3.598 3.592 3.599 . 0 0 "[ . 1 . 2]" 1 242 1 18 VAL HA 1 20 PHE HB3 . . 4.970 4.597 4.596 4.600 . 0 0 "[ . 1 . 2]" 1 243 1 18 VAL HA 1 20 PHE QE . . 4.700 2.378 2.375 2.380 . 0 0 "[ . 1 . 2]" 1 244 1 18 VAL HA 1 21 ALA H . . 5.500 3.715 3.712 3.717 . 0 0 "[ . 1 . 2]" 1 245 1 18 VAL HA 1 21 ALA MB . . 4.500 3.912 3.816 3.945 . 0 0 "[ . 1 . 2]" 1 246 1 18 VAL HB 1 20 PHE QE . . 4.570 4.194 4.192 4.197 . 0 0 "[ . 1 . 2]" 1 247 1 18 VAL MG1 1 19 PHE H . . 3.430 2.208 2.177 2.248 . 0 0 "[ . 1 . 2]" 1 248 1 18 VAL MG1 1 19 PHE HA . . 4.300 3.376 3.357 3.388 . 0 0 "[ . 1 . 2]" 1 249 1 18 VAL MG1 1 19 PHE HB3 . . 4.430 3.593 3.564 3.626 . 0 0 "[ . 1 . 2]" 1 250 1 18 VAL MG1 1 19 PHE QD . . 4.940 4.017 4.013 4.025 . 0 0 "[ . 1 . 2]" 1 251 1 18 VAL MG1 1 20 PHE QD . . 5.280 4.427 4.421 4.434 . 0 0 "[ . 1 . 2]" 1 252 1 18 VAL MG2 1 19 PHE H . . 4.750 3.832 3.830 3.841 . 0 0 "[ . 1 . 2]" 1 253 1 18 VAL MG2 1 19 PHE HA . . 4.690 3.821 3.819 3.832 . 0 0 "[ . 1 . 2]" 1 254 1 18 VAL MG2 1 19 PHE HB3 . . 5.270 5.277 5.275 5.282 0.012 17 0 "[ . 1 . 2]" 1 255 1 18 VAL MG2 1 20 PHE QD . . 4.520 3.552 3.540 3.554 . 0 0 "[ . 1 . 2]" 1 256 1 18 VAL MG2 1 20 PHE QE . . 4.000 2.838 2.815 2.842 . 0 0 "[ . 1 . 2]" 1 257 1 18 VAL MG2 1 21 ALA H . . 5.000 3.517 3.514 3.528 . 0 0 "[ . 1 . 2]" 1 258 1 18 VAL MG2 1 21 ALA HA . . 5.500 5.215 5.152 5.236 . 0 0 "[ . 1 . 2]" 1 259 1 18 VAL MG2 1 21 ALA MB . . 3.880 2.766 2.671 2.846 . 0 0 "[ . 1 . 2]" 1 260 1 18 VAL MG2 1 22 GLU HA . . 5.500 5.088 4.923 5.494 . 0 0 "[ . 1 . 2]" 1 261 1 19 PHE H 1 19 PHE HB2 . . 3.870 3.537 3.536 3.537 . 0 0 "[ . 1 . 2]" 1 262 1 19 PHE H 1 19 PHE HB3 . . 3.700 2.257 2.256 2.257 . 0 0 "[ . 1 . 2]" 1 263 1 19 PHE H 1 19 PHE QD . . 3.960 2.192 2.189 2.193 . 0 0 "[ . 1 . 2]" 1 264 1 19 PHE HA 1 19 PHE QD . . 3.980 3.708 3.707 3.708 . 0 0 "[ . 1 . 2]" 1 265 1 19 PHE HB2 1 38 GLY HA2 . . 4.500 3.384 2.082 4.357 . 0 0 "[ . 1 . 2]" 1 266 1 19 PHE HB2 1 38 GLY HA3 . . 5.500 4.543 3.573 5.305 . 0 0 "[ . 1 . 2]" 1 267 1 19 PHE HB3 1 38 GLY HA2 . . 5.460 4.642 3.195 5.459 . 0 0 "[ . 1 . 2]" 1 268 1 19 PHE QD 1 20 PHE HA . . 4.320 3.849 3.846 3.856 . 0 0 "[ . 1 . 2]" 1 269 1 19 PHE QD 1 38 GLY HA2 . . 4.070 3.259 2.031 3.993 . 0 0 "[ . 1 . 2]" 1 270 1 19 PHE QD 1 38 GLY HA3 . . 4.960 3.907 2.442 4.704 . 0 0 "[ . 1 . 2]" 1 271 1 19 PHE QD 1 39 VAL QG . . 5.320 5.037 4.647 5.296 . 0 0 "[ . 1 . 2]" 1 272 1 19 PHE QE 1 20 PHE H . . 5.280 3.788 3.787 3.791 . 0 0 "[ . 1 . 2]" 1 273 1 19 PHE QE 1 20 PHE HA . . 4.500 4.016 4.012 4.024 . 0 0 "[ . 1 . 2]" 1 274 1 19 PHE QE 1 20 PHE HB3 . . 3.970 3.770 3.763 3.773 . 0 0 "[ . 1 . 2]" 1 275 1 20 PHE H 1 20 PHE HB2 . . 3.730 3.522 3.521 3.522 . 0 0 "[ . 1 . 2]" 1 276 1 20 PHE H 1 20 PHE HB3 . . 3.980 2.228 2.227 2.230 . 0 0 "[ . 1 . 2]" 1 277 1 20 PHE H 1 20 PHE QD . . 4.270 2.206 2.198 2.208 . 0 0 "[ . 1 . 2]" 1 278 1 20 PHE HB3 1 21 ALA MB . . 5.500 5.002 4.959 5.086 . 0 0 "[ . 1 . 2]" 1 279 1 20 PHE QD 1 21 ALA H . . 4.490 2.394 2.392 2.395 . 0 0 "[ . 1 . 2]" 1 280 1 20 PHE QD 1 21 ALA HA . . 4.310 4.139 4.072 4.166 . 0 0 "[ . 1 . 2]" 1 281 1 20 PHE QD 1 21 ALA MB . . 4.310 3.274 3.162 3.345 . 0 0 "[ . 1 . 2]" 1 282 1 20 PHE QD 1 22 GLU H . . 4.890 4.354 4.295 4.517 . 0 0 "[ . 1 . 2]" 1 283 1 20 PHE QE 1 21 ALA H . . 4.790 3.633 3.633 3.634 . 0 0 "[ . 1 . 2]" 1 284 1 20 PHE QE 1 21 ALA HA . . 4.690 4.499 4.377 4.546 . 0 0 "[ . 1 . 2]" 1 285 1 20 PHE QE 1 21 ALA MB . . 3.800 2.814 2.708 2.884 . 0 0 "[ . 1 . 2]" 1 286 1 21 ALA H 1 21 ALA MB . . 2.870 2.308 2.223 2.339 . 0 0 "[ . 1 . 2]" 1 287 1 21 ALA H 1 22 GLU H . . 4.110 2.216 2.163 2.362 . 0 0 "[ . 1 . 2]" 1 288 1 21 ALA H 1 23 ASP H . . 5.170 3.796 3.747 3.815 . 0 0 "[ . 1 . 2]" 1 289 1 21 ALA MB 1 22 GLU H . . 3.080 2.864 2.707 2.925 . 0 0 "[ . 1 . 2]" 1 290 1 21 ALA MB 1 22 GLU HB2 . . 4.140 4.048 3.950 4.097 . 0 0 "[ . 1 . 2]" 1 291 1 21 ALA MB 1 22 GLU HB3 . . 5.500 5.008 4.927 5.087 . 0 0 "[ . 1 . 2]" 1 292 1 21 ALA MB 1 22 GLU QG . . 5.110 5.004 4.896 5.090 . 0 0 "[ . 1 . 2]" 1 293 1 21 ALA MB 1 23 ASP H . . 5.500 4.469 4.316 4.502 . 0 0 "[ . 1 . 2]" 1 294 1 21 ALA MB 1 24 VAL QG . . 3.790 3.073 2.863 3.691 . 0 0 "[ . 1 . 2]" 1 295 1 22 GLU H 1 22 GLU HB2 . . 3.760 2.402 2.333 2.468 . 0 0 "[ . 1 . 2]" 1 296 1 22 GLU H 1 22 GLU HB3 . . 3.380 2.722 2.647 2.798 . 0 0 "[ . 1 . 2]" 1 297 1 22 GLU H 1 22 GLU QG . . 4.070 3.959 3.922 3.990 . 0 0 "[ . 1 . 2]" 1 298 1 22 GLU H 1 23 ASP H . . 4.210 2.423 2.397 2.458 . 0 0 "[ . 1 . 2]" 1 299 1 22 GLU HA 1 23 ASP HA . . 4.750 4.600 4.568 4.666 . 0 0 "[ . 1 . 2]" 1 300 1 22 GLU HA 1 24 VAL H . . 4.830 3.694 3.412 3.857 . 0 0 "[ . 1 . 2]" 1 301 1 22 GLU HB2 1 23 ASP H . . 4.470 3.909 3.819 4.072 . 0 0 "[ . 1 . 2]" 1 302 1 22 GLU HB2 1 24 VAL QG . . 5.260 5.077 4.995 5.139 . 0 0 "[ . 1 . 2]" 1 303 1 22 GLU HB3 1 23 ASP H . . 4.260 3.021 2.953 3.333 . 0 0 "[ . 1 . 2]" 1 304 1 22 GLU HB3 1 24 VAL H . . 5.500 5.052 4.908 5.180 . 0 0 "[ . 1 . 2]" 1 305 1 22 GLU QG 1 23 ASP H . . 4.790 4.327 4.172 4.554 . 0 0 "[ . 1 . 2]" 1 306 1 22 GLU QG 1 24 VAL QG . . 4.710 4.540 4.032 4.711 0.001 18 0 "[ . 1 . 2]" 1 307 1 23 ASP H 1 23 ASP HB2 . . 3.840 2.506 2.305 2.650 . 0 0 "[ . 1 . 2]" 1 308 1 23 ASP H 1 23 ASP QB . . 3.200 2.365 2.262 2.415 . 0 0 "[ . 1 . 2]" 1 309 1 23 ASP H 1 23 ASP HB3 . . 3.840 3.033 2.737 3.629 . 0 0 "[ . 1 . 2]" 1 310 1 23 ASP H 1 24 VAL H . . 3.880 2.966 2.765 3.383 . 0 0 "[ . 1 . 2]" 1 311 1 23 ASP H 1 24 VAL HA . . 4.910 4.668 4.553 4.874 . 0 0 "[ . 1 . 2]" 1 312 1 23 ASP H 1 24 VAL QG . . 3.990 3.383 3.249 3.708 . 0 0 "[ . 1 . 2]" 1 313 1 23 ASP HA 1 24 VAL H . . 3.050 2.824 2.652 2.969 . 0 0 "[ . 1 . 2]" 1 314 1 23 ASP HA 1 24 VAL QG . . 4.360 3.886 3.801 3.982 . 0 0 "[ . 1 . 2]" 1 315 1 23 ASP HA 1 25 GLY H . . 4.590 3.396 3.259 3.535 . 0 0 "[ . 1 . 2]" 1 316 1 23 ASP QB 1 24 VAL H . . 3.920 3.852 3.758 3.926 0.006 13 0 "[ . 1 . 2]" 1 317 1 23 ASP QB 1 24 VAL QG . . 4.240 4.149 3.949 4.260 0.020 8 0 "[ . 1 . 2]" 1 318 1 23 ASP QB 1 25 GLY H . . 5.340 4.885 4.431 5.046 . 0 0 "[ . 1 . 2]" 1 319 1 23 ASP HB2 1 24 VAL H . . 4.580 4.462 4.112 4.578 . 0 0 "[ . 1 . 2]" 1 320 1 23 ASP HB2 1 24 VAL QG . . 4.990 4.864 4.455 5.009 0.019 13 0 "[ . 1 . 2]" 1 321 1 23 ASP HB3 1 24 VAL H . . 4.580 4.225 4.037 4.401 . 0 0 "[ . 1 . 2]" 1 322 1 23 ASP HB3 1 24 VAL QG . . 4.990 4.539 4.175 4.937 . 0 0 "[ . 1 . 2]" 1 323 1 24 VAL H 1 24 VAL HB . . 3.660 3.620 3.600 3.632 . 0 0 "[ . 1 . 2]" 1 324 1 24 VAL H 1 24 VAL QG . . 2.760 1.881 1.850 1.971 . 0 0 "[ . 1 . 2]" 1 325 1 24 VAL H 1 25 GLY H . . 3.940 2.432 2.404 2.696 . 0 0 "[ . 1 . 2]" 1 326 1 24 VAL HA 1 24 VAL QG . . 2.880 2.281 2.207 2.320 . 0 0 "[ . 1 . 2]" 1 327 1 24 VAL HA 1 25 GLY H . . 3.530 3.478 3.466 3.502 . 0 0 "[ . 1 . 2]" 1 328 1 24 VAL HA 1 25 GLY QA . . 4.630 4.320 4.200 4.368 . 0 0 "[ . 1 . 2]" 1 329 1 24 VAL HB 1 25 GLY H . . 4.100 3.862 3.774 3.932 . 0 0 "[ . 1 . 2]" 1 330 1 24 VAL HB 1 25 GLY QA . . 4.680 4.202 4.117 4.269 . 0 0 "[ . 1 . 2]" 1 331 1 24 VAL QG 1 25 GLY H . . 3.490 2.116 1.925 2.288 . 0 0 "[ . 1 . 2]" 1 332 1 24 VAL QG 1 25 GLY QA . . 3.760 3.103 2.985 3.239 . 0 0 "[ . 1 . 2]" 1 333 1 25 GLY QA 1 26 SER H . . 3.550 2.177 2.110 2.255 . 0 0 "[ . 1 . 2]" 1 334 1 25 GLY QA 1 26 SER HA . . 4.590 3.965 3.940 4.024 . 0 0 "[ . 1 . 2]" 1 335 1 26 SER H 1 27 ASN H . . 5.340 4.449 3.953 4.583 . 0 0 "[ . 1 . 2]" 1 336 1 27 ASN QB 1 27 ASN QD . . 3.020 2.111 2.064 2.222 . 0 0 "[ . 1 . 2]" 1 337 1 27 ASN QB 1 28 LYS H . . 4.370 2.662 1.975 3.900 . 0 0 "[ . 1 . 2]" 1 338 1 27 ASN QB 1 30 ALA MB . . 4.040 2.808 2.053 3.779 . 0 0 "[ . 1 . 2]" 1 339 1 27 ASN HB2 1 27 ASN HD22 . . 4.010 3.608 3.433 4.005 . 0 0 "[ . 1 . 2]" 1 340 1 27 ASN HB2 1 28 LYS H . . 4.980 3.490 2.258 4.452 . 0 0 "[ . 1 . 2]" 1 341 1 27 ASN HB2 1 30 ALA MB . . 4.870 3.304 2.085 4.661 . 0 0 "[ . 1 . 2]" 1 342 1 27 ASN HB3 1 27 ASN HD22 . . 4.010 3.718 3.443 4.008 . 0 0 "[ . 1 . 2]" 1 343 1 27 ASN HB3 1 28 LYS H . . 4.980 2.979 1.985 4.473 . 0 0 "[ . 1 . 2]" 1 344 1 27 ASN HB3 1 30 ALA MB . . 4.870 3.320 2.119 4.727 . 0 0 "[ . 1 . 2]" 1 345 1 27 ASN QD 1 30 ALA MB . . 3.980 2.806 1.918 3.551 . 0 0 "[ . 1 . 2]" 1 346 1 27 ASN QD 1 36 VAL QG . . 4.260 3.184 2.027 3.969 . 0 0 "[ . 1 . 2]" 1 347 1 27 ASN HD21 1 30 ALA MB . . 4.600 2.934 1.928 3.718 . 0 0 "[ . 1 . 2]" 1 348 1 27 ASN HD21 1 36 VAL QG . . 4.860 3.586 2.272 4.543 . 0 0 "[ . 1 . 2]" 1 349 1 27 ASN HD22 1 30 ALA MB . . 4.600 3.854 2.436 4.567 . 0 0 "[ . 1 . 2]" 1 350 1 27 ASN HD22 1 36 VAL QG . . 4.860 3.680 2.277 4.855 . 0 0 "[ . 1 . 2]" 1 351 1 28 LYS H 1 28 LYS QB . . 3.600 2.468 2.172 3.398 . 0 0 "[ . 1 . 2]" 1 352 1 28 LYS H 1 28 LYS QG . . 4.420 2.802 1.939 3.812 . 0 0 "[ . 1 . 2]" 1 353 1 28 LYS H 1 29 GLY H . . 4.230 2.536 1.993 3.182 . 0 0 "[ . 1 . 2]" 1 354 1 28 LYS HA 1 29 GLY QA . . 4.260 4.229 4.149 4.259 . 0 0 "[ . 1 . 2]" 1 355 1 28 LYS HB2 1 29 GLY QA . . 4.580 4.094 3.747 4.345 . 0 0 "[ . 1 . 2]" 1 356 1 28 LYS HB3 1 29 GLY QA . . 4.580 4.058 3.597 4.616 0.036 20 0 "[ . 1 . 2]" 1 357 1 28 LYS QG 1 29 GLY H . . 5.050 4.192 3.641 4.632 . 0 0 "[ . 1 . 2]" 1 358 1 28 LYS QG 1 29 GLY QA . . 5.220 5.179 5.042 5.276 0.056 20 0 "[ . 1 . 2]" 1 359 1 29 GLY H 1 30 ALA H . . 4.620 3.160 1.933 4.257 . 0 0 "[ . 1 . 2]" 1 360 1 29 GLY H 1 30 ALA MB . . 5.500 4.048 3.454 4.872 . 0 0 "[ . 1 . 2]" 1 361 1 29 GLY QA 1 30 ALA H . . 3.240 2.358 2.111 2.833 . 0 0 "[ . 1 . 2]" 1 362 1 29 GLY QA 1 30 ALA HA . . 4.630 4.161 3.944 4.530 . 0 0 "[ . 1 . 2]" 1 363 1 29 GLY QA 1 30 ALA MB . . 4.150 3.820 3.719 4.039 . 0 0 "[ . 1 . 2]" 1 364 1 29 GLY QA 1 31 ILE H . . 4.750 3.342 3.094 3.645 . 0 0 "[ . 1 . 2]" 1 365 1 29 GLY QA 1 31 ILE QG . . 5.390 3.971 3.242 4.877 . 0 0 "[ . 1 . 2]" 1 366 1 29 GLY QA 1 31 ILE MG . . 4.550 3.257 2.790 3.775 . 0 0 "[ . 1 . 2]" 1 367 1 30 ALA H 1 30 ALA MB . . 3.260 2.605 2.220 2.874 . 0 0 "[ . 1 . 2]" 1 368 1 30 ALA H 1 31 ILE H . . 4.040 2.759 2.460 3.118 . 0 0 "[ . 1 . 2]" 1 369 1 30 ALA H 1 31 ILE QG . . 4.560 4.234 3.781 4.559 . 0 0 "[ . 1 . 2]" 1 370 1 30 ALA H 1 31 ILE MG . . 4.760 3.794 3.275 4.160 . 0 0 "[ . 1 . 2]" 1 371 1 30 ALA HA 1 31 ILE H . . 3.070 2.837 2.697 2.964 . 0 0 "[ . 1 . 2]" 1 372 1 30 ALA HA 1 32 ILE H . . 4.400 3.228 3.141 3.359 . 0 0 "[ . 1 . 2]" 1 373 1 30 ALA HA 1 32 ILE HB . . 5.460 4.289 4.006 5.179 . 0 0 "[ . 1 . 2]" 1 374 1 30 ALA MB 1 31 ILE H . . 3.750 3.665 3.606 3.711 . 0 0 "[ . 1 . 2]" 1 375 1 30 ALA MB 1 31 ILE HA . . 5.060 4.276 4.188 4.399 . 0 0 "[ . 1 . 2]" 1 376 1 30 ALA MB 1 36 VAL QG . . 4.260 3.205 2.205 3.921 . 0 0 "[ . 1 . 2]" 1 377 1 31 ILE H 1 31 ILE HB . . 3.760 3.612 3.602 3.623 . 0 0 "[ . 1 . 2]" 1 378 1 31 ILE H 1 31 ILE MD . . 3.790 3.661 3.588 3.744 . 0 0 "[ . 1 . 2]" 1 379 1 31 ILE H 1 31 ILE QG . . 3.580 2.014 1.926 2.120 . 0 0 "[ . 1 . 2]" 1 380 1 31 ILE H 1 31 ILE MG . . 3.670 2.344 2.196 2.507 . 0 0 "[ . 1 . 2]" 1 381 1 31 ILE H 1 32 ILE H . . 4.220 2.632 2.441 2.726 . 0 0 "[ . 1 . 2]" 1 382 1 31 ILE H 1 33 GLY H . . 5.500 4.206 3.868 4.377 . 0 0 "[ . 1 . 2]" 1 383 1 31 ILE QG 1 31 ILE MG . . 2.760 2.238 2.170 2.330 . 0 0 "[ . 1 . 2]" 1 384 1 31 ILE QG 1 32 ILE H . . 3.630 2.270 2.132 2.357 . 0 0 "[ . 1 . 2]" 1 385 1 31 ILE QG 1 32 ILE HA . . 4.390 3.402 3.203 3.941 . 0 0 "[ . 1 . 2]" 1 386 1 31 ILE QG 1 32 ILE QG . . 3.030 2.252 1.998 2.567 . 0 0 "[ . 1 . 2]" 1 387 1 31 ILE QG 1 33 GLY H . . 4.580 4.398 3.855 4.502 . 0 0 "[ . 1 . 2]" 1 388 1 32 ILE H 1 32 ILE HB . . 3.130 2.565 2.513 2.647 . 0 0 "[ . 1 . 2]" 1 389 1 32 ILE H 1 32 ILE QG . . 3.660 2.213 1.940 2.916 . 0 0 "[ . 1 . 2]" 1 390 1 32 ILE H 1 33 GLY H . . 4.260 2.495 1.902 2.737 . 0 0 "[ . 1 . 2]" 1 391 1 32 ILE HA 1 32 ILE MD . . 3.980 3.632 2.057 3.882 . 0 0 "[ . 1 . 2]" 1 392 1 32 ILE HA 1 33 GLY QA . . 4.420 4.326 4.238 4.372 . 0 0 "[ . 1 . 2]" 1 393 1 32 ILE HB 1 33 GLY H . . 4.020 2.831 2.605 2.954 . 0 0 "[ . 1 . 2]" 1 394 1 32 ILE HB 1 33 GLY QA . . 4.750 3.915 3.798 3.967 . 0 0 "[ . 1 . 2]" 1 395 1 32 ILE QG 1 33 GLY H . . 4.990 4.065 3.824 4.427 . 0 0 "[ . 1 . 2]" 1 396 1 33 GLY QA 1 34 LEU H . . 3.390 2.136 2.110 2.202 . 0 0 "[ . 1 . 2]" 1 397 1 33 GLY QA 1 34 LEU HA . . 4.960 4.064 3.989 4.133 . 0 0 "[ . 1 . 2]" 1 398 1 33 GLY QA 1 34 LEU QB . . 4.000 3.923 3.836 3.999 . 0 0 "[ . 1 . 2]" 1 399 1 34 LEU H 1 34 LEU QB . . 2.990 2.180 2.105 2.269 . 0 0 "[ . 1 . 2]" 1 400 1 34 LEU H 1 35 MET H . . 4.310 2.692 2.481 2.952 . 0 0 "[ . 1 . 2]" 1 401 1 34 LEU HA 1 34 LEU MD1 . . 4.260 3.066 1.988 3.825 . 0 0 "[ . 1 . 2]" 1 402 1 34 LEU HA 1 34 LEU QD . . 3.100 2.399 1.960 2.924 . 0 0 "[ . 1 . 2]" 1 403 1 34 LEU HA 1 34 LEU MD2 . . 4.260 2.980 2.031 3.913 . 0 0 "[ . 1 . 2]" 1 404 1 34 LEU QB 1 34 LEU MD1 . . 3.140 2.116 1.958 2.336 . 0 0 "[ . 1 . 2]" 1 405 1 34 LEU QB 1 34 LEU QD . . 2.640 1.883 1.768 2.005 . 0 0 "[ . 1 . 2]" 1 406 1 34 LEU QB 1 34 LEU MD2 . . 3.140 2.126 1.975 2.269 . 0 0 "[ . 1 . 2]" 1 407 1 34 LEU QB 1 35 MET H . . 3.690 2.531 2.309 2.860 . 0 0 "[ . 1 . 2]" 1 408 1 34 LEU QB 1 35 MET QB . . 3.770 3.591 3.338 3.761 . 0 0 "[ . 1 . 2]" 1 409 1 34 LEU QD 1 35 MET H . . 4.300 3.788 3.369 4.193 . 0 0 "[ . 1 . 2]" 1 410 1 34 LEU QD 1 35 MET QG . . 4.300 3.472 2.018 4.299 . 0 0 "[ . 1 . 2]" 1 411 1 35 MET H 1 35 MET HG2 . . 4.220 3.047 2.223 4.153 . 0 0 "[ . 1 . 2]" 1 412 1 35 MET H 1 35 MET HG3 . . 4.220 3.518 2.429 4.216 . 0 0 "[ . 1 . 2]" 1 413 1 35 MET H 1 36 VAL H . . 4.440 4.401 4.220 4.438 . 0 0 "[ . 1 . 2]" 1 414 1 35 MET HA 1 36 VAL H . . 3.130 2.317 2.171 2.413 . 0 0 "[ . 1 . 2]" 1 415 1 35 MET HA 1 36 VAL QG . . 4.010 3.293 3.131 3.511 . 0 0 "[ . 1 . 2]" 1 416 1 35 MET QB 1 36 VAL H . . 3.820 2.628 2.376 3.146 . 0 0 "[ . 1 . 2]" 1 417 1 35 MET HB2 1 36 VAL H . . 4.480 3.150 2.497 4.309 . 0 0 "[ . 1 . 2]" 1 418 1 35 MET HB3 1 36 VAL H . . 4.480 3.395 2.406 3.991 . 0 0 "[ . 1 . 2]" 1 419 1 35 MET QG 1 36 VAL H . . 4.290 3.904 3.499 4.260 . 0 0 "[ . 1 . 2]" 1 420 1 35 MET QG 1 36 VAL QG . . 5.340 4.618 4.093 5.116 . 0 0 "[ . 1 . 2]" 1 421 1 35 MET HG2 1 36 VAL H . . 5.100 4.507 3.813 5.042 . 0 0 "[ . 1 . 2]" 1 422 1 35 MET HG3 1 36 VAL H . . 5.100 4.475 3.644 5.060 . 0 0 "[ . 1 . 2]" 1 423 1 36 VAL H 1 36 VAL QG . . 3.080 2.323 1.901 2.743 . 0 0 "[ . 1 . 2]" 1 424 1 36 VAL HA 1 36 VAL QG . . 3.050 2.141 2.042 2.314 . 0 0 "[ . 1 . 2]" 1 425 1 36 VAL HA 1 37 GLY H . . 3.440 2.265 2.170 2.426 . 0 0 "[ . 1 . 2]" 1 426 1 36 VAL HA 1 37 GLY QA . . 4.850 3.900 3.891 3.929 . 0 0 "[ . 1 . 2]" 1 427 1 36 VAL HB 1 37 GLY H . . 4.220 3.317 2.332 4.049 . 0 0 "[ . 1 . 2]" 1 428 1 36 VAL HB 1 37 GLY QA . . 4.770 4.473 3.980 4.770 . 0 0 "[ . 1 . 2]" 1 429 1 36 VAL HB 1 38 GLY H . . 4.570 2.957 2.414 3.540 . 0 0 "[ . 1 . 2]" 1 430 1 36 VAL HB 1 38 GLY HA3 . . 4.420 4.175 3.901 4.418 . 0 0 "[ . 1 . 2]" 1 431 1 36 VAL HB 1 39 VAL H . . 4.350 3.485 2.626 4.229 . 0 0 "[ . 1 . 2]" 1 432 1 36 VAL QG 1 37 GLY H . . 3.800 2.593 1.958 3.392 . 0 0 "[ . 1 . 2]" 1 433 1 36 VAL QG 1 37 GLY QA . . 4.970 3.614 3.336 3.980 . 0 0 "[ . 1 . 2]" 1 434 1 36 VAL QG 1 38 GLY H . . 3.390 2.287 1.873 3.046 . 0 0 "[ . 1 . 2]" 1 435 1 36 VAL QG 1 38 GLY HA3 . . 3.790 3.058 2.596 3.741 . 0 0 "[ . 1 . 2]" 1 436 1 37 GLY H 1 38 GLY H . . 4.850 2.588 2.294 2.815 . 0 0 "[ . 1 . 2]" 1 437 1 37 GLY QA 1 38 GLY H . . 3.300 2.850 2.740 2.871 . 0 0 "[ . 1 . 2]" 1 438 1 38 GLY H 1 38 GLY HA2 . . 2.940 2.811 2.766 2.878 . 0 0 "[ . 1 . 2]" 1 439 1 38 GLY H 1 39 VAL H . . 4.550 2.677 2.458 2.835 . 0 0 "[ . 1 . 2]" 1 440 1 38 GLY HA3 1 39 VAL HA . . 5.410 4.398 4.342 4.456 . 0 0 "[ . 1 . 2]" 1 441 1 39 VAL H 1 39 VAL QG . . 3.370 2.098 1.872 2.555 . 0 0 "[ . 1 . 2]" 1 442 1 39 VAL H 1 40 VAL H . . 3.880 2.211 1.953 2.572 . 0 0 "[ . 1 . 2]" 1 443 1 39 VAL HA 1 39 VAL QG . . 3.290 2.193 2.059 2.333 . 0 0 "[ . 1 . 2]" 1 444 1 39 VAL HB 1 40 VAL H . . 4.350 3.403 2.517 3.976 . 0 0 "[ . 1 . 2]" 1 445 1 39 VAL HB 1 40 VAL HA . . 4.870 4.662 4.439 4.865 . 0 0 "[ . 1 . 2]" 1 446 1 39 VAL QG 1 40 VAL H . . 3.580 2.584 1.926 3.422 . 0 0 "[ . 1 . 2]" 1 447 1 40 VAL H 1 40 VAL QG . . 3.710 2.280 1.947 2.901 . 0 0 "[ . 1 . 2]" 1 stop_ save_
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