NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469123 | 1acz | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1acz 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 674 _Distance_constraint_stats_list.Viol_count 915 _Distance_constraint_stats_list.Viol_total 914.403 _Distance_constraint_stats_list.Viol_max 1.067 _Distance_constraint_stats_list.Viol_rms 0.1310 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0543 _Distance_constraint_stats_list.Viol_average_violations_only 0.1999 _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 CYS 0.011 0.009 4 0 "[ .]" 1 2 THR 0.001 0.001 5 0 "[ .]" 1 3 THR 0.009 0.009 4 0 "[ .]" 1 5 THR 0.000 0.000 . 0 "[ .]" 1 6 ALA 0.009 0.009 5 0 "[ .]" 1 7 VAL 4.950 0.395 1 0 "[ .]" 1 8 ALA 0.554 0.095 4 0 "[ .]" 1 9 VAL 7.215 0.484 1 0 "[ .]" 1 10 THR 0.339 0.113 2 0 "[ .]" 1 11 PHE 6.061 0.372 4 0 "[ .]" 1 12 ASP 1.447 0.200 5 0 "[ .]" 1 13 LEU 7.400 0.502 2 1 "[ + .]" 1 14 THR 2.538 0.494 3 0 "[ .]" 1 15 ALA 4.943 0.911 2 1 "[ + .]" 1 16 THR 6.948 1.049 3 5 [**+-*] 1 17 THR 3.401 0.599 5 2 "[ - +]" 1 18 THR 3.459 0.865 3 1 "[ + .]" 1 19 TYR 3.754 0.740 5 2 "[- +]" 1 20 GLY 0.073 0.073 3 0 "[ .]" 1 21 GLU 0.274 0.128 5 0 "[ .]" 1 22 ASN 6.261 0.464 2 0 "[ .]" 1 23 ILE 8.925 0.592 3 3 "[* + -]" 1 24 TYR 16.802 0.616 4 3 "[- +*]" 1 25 LEU 4.511 0.616 4 2 "[- +.]" 1 26 VAL 4.895 0.486 2 0 "[ .]" 1 27 GLY 1.735 0.420 5 0 "[ .]" 1 28 SER 4.067 0.750 4 4 "[* -+*]" 1 29 ILE 11.846 0.776 3 5 [**+**] 1 30 SER 1.435 0.441 3 0 "[ .]" 1 31 GLN 1.795 0.664 5 1 "[ +]" 1 32 LEU 5.935 0.707 4 3 "[ *-+.]" 1 33 GLY 7.604 0.727 2 4 "[-+ **]" 1 34 ASP 2.985 0.613 1 2 "[+ -]" 1 35 TRP 10.365 0.750 4 4 "[* *+-]" 1 36 GLU 2.342 0.148 4 0 "[ .]" 1 37 THR 6.047 0.727 2 3 "[-+ *.]" 1 38 SER 0.904 0.148 4 0 "[ .]" 1 39 ASP 0.376 0.060 4 0 "[ .]" 1 40 GLY 1.316 0.290 4 0 "[ .]" 1 41 ILE 5.055 0.585 5 1 "[ +]" 1 42 ALA 2.964 0.545 5 1 "[ +]" 1 43 LEU 1.946 0.446 1 0 "[ .]" 1 44 SER 4.577 0.765 5 2 "[ -+]" 1 45 ALA 1.917 0.498 5 0 "[ .]" 1 46 ASP 1.478 0.676 4 1 "[ +.]" 1 47 LYS 1.818 0.300 5 0 "[ .]" 1 48 TYR 11.504 1.067 3 5 [*-+**] 1 49 THR 2.797 0.449 5 0 "[ .]" 1 50 SER 2.825 0.449 5 0 "[ .]" 1 51 SER 3.575 0.865 3 1 "[ + .]" 1 52 ASP 3.837 0.765 5 1 "[ +]" 1 53 PRO 4.423 0.740 5 2 "[- +]" 1 54 LEU 5.470 0.599 5 3 "[*- +]" 1 55 TRP 17.810 1.067 3 5 [**+*-] 1 56 TYR 8.584 0.615 1 3 "[+ - *]" 1 57 VAL 0.786 0.194 2 0 "[ .]" 1 58 THR 1.492 0.273 2 0 "[ .]" 1 59 VAL 0.396 0.083 4 0 "[ .]" 1 60 THR 0.226 0.075 2 0 "[ .]" 1 61 LEU 6.316 0.776 3 4 [**+-.] 1 62 PRO 0.193 0.168 4 0 "[ .]" 1 63 ALA 0.000 0.000 . 0 "[ .]" 1 64 GLY 0.000 0.000 . 0 "[ .]" 1 65 GLU 0.279 0.147 4 0 "[ .]" 1 66 SER 2.419 0.433 3 0 "[ .]" 1 67 PHE 0.909 0.560 2 1 "[ + .]" 1 68 GLU 2.030 0.432 1 0 "[ .]" 1 69 TYR 2.626 0.433 3 0 "[ .]" 1 70 LYS 0.000 0.000 . 0 "[ .]" 1 71 PHE 3.626 0.519 3 1 "[ + .]" 1 72 ILE 8.287 0.599 4 3 "[ *+-]" 1 73 ARG 0.270 0.228 4 0 "[ .]" 1 74 ILE 8.325 0.528 5 2 "[ -+]" 1 75 GLU 0.248 0.128 5 0 "[ .]" 1 76 SER 0.554 0.171 2 0 "[ .]" 1 77 ASP 2.182 0.424 2 0 "[ .]" 1 78 ASP 0.957 0.325 5 0 "[ .]" 1 79 SER 2.236 0.528 5 2 "[ -+]" 1 80 VAL 5.492 0.575 2 2 "[ + -.]" 1 81 GLU 2.804 0.428 3 0 "[ .]" 1 82 TRP 11.501 0.599 4 3 "[ * +-]" 1 83 GLU 1.774 0.285 2 0 "[ .]" 1 84 SER 0.000 0.000 . 0 "[ .]" 1 85 ASP 0.000 0.000 . 0 "[ .]" 1 86 PRO 0.965 0.255 1 0 "[ .]" 1 87 ASN 0.000 0.000 . 0 "[ .]" 1 88 ARG 0.000 0.000 . 0 "[ .]" 1 89 GLU 0.000 0.000 . 0 "[ .]" 1 90 TYR 9.869 0.744 5 4 "[ *-*+]" 1 91 THR 0.906 0.400 5 0 "[ .]" 1 92 VAL 7.584 0.629 5 2 "[ - +]" 1 93 PRO 0.050 0.018 3 0 "[ .]" 1 94 GLN 0.050 0.018 3 0 "[ .]" 1 98 THR 0.000 0.000 . 0 "[ .]" 1 99 SER 0.000 0.000 . 0 "[ .]" 1 100 THR 1.531 0.260 5 0 "[ .]" 1 101 ALA 1.358 0.395 1 0 "[ .]" 1 102 THR 1.851 0.383 2 0 "[ .]" 1 103 VAL 10.703 0.484 1 0 "[ .]" 1 104 THR 2.106 0.430 4 0 "[ .]" 1 105 ASP 2.295 0.430 4 0 "[ .]" 1 106 THR 1.084 0.183 2 0 "[ .]" 1 107 TRP 9.500 0.911 2 1 "[ + .]" 1 108 ARG 1.603 0.255 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 5 THR HA 1 6 ALA H 3.600 . 4.400 3.308 3.008 3.584 . 0 0 "[ .]" 1 2 1 5 THR MG 1 6 ALA H 5.000 . 5.800 4.051 3.931 4.162 . 0 0 "[ .]" 1 3 1 6 ALA HA 1 7 VAL H 3.600 . 4.400 2.298 2.208 2.580 . 0 0 "[ .]" 1 4 1 6 ALA MB 1 7 VAL H 3.600 . 4.400 2.990 2.386 3.277 . 0 0 "[ .]" 1 5 1 7 VAL HA 1 8 ALA H 3.000 . 3.500 2.246 2.157 2.297 . 0 0 "[ .]" 1 6 1 7 VAL MG1 1 8 ALA H 5.000 . 5.800 3.135 2.851 3.277 . 0 0 "[ .]" 1 7 1 8 ALA HA 1 9 VAL H 2.600 . 3.000 2.239 2.224 2.255 . 0 0 "[ .]" 1 8 1 8 ALA MB 1 9 VAL H 3.600 . 4.400 3.398 3.301 3.490 . 0 0 "[ .]" 1 9 1 9 VAL HA 1 10 THR H 3.000 . 3.500 2.260 2.240 2.296 . 0 0 "[ .]" 1 10 1 9 VAL MG1 1 10 THR H 3.600 . 4.400 2.618 2.427 2.733 . 0 0 "[ .]" 1 11 1 9 VAL MG2 1 10 THR H 3.600 . 4.400 4.368 4.300 4.416 0.016 1 0 "[ .]" 1 12 1 10 THR HA 1 11 PHE H 5.000 . 5.800 2.197 2.165 2.261 . 0 0 "[ .]" 1 13 1 10 THR MG 1 11 PHE H 5.000 . 5.800 3.694 2.439 4.171 . 0 0 "[ .]" 1 14 1 11 PHE HA 1 12 ASP H 5.000 . 5.800 2.312 2.287 2.355 . 0 0 "[ .]" 1 15 1 11 PHE QB 1 12 ASP H 5.000 . 5.800 2.624 2.513 2.776 . 0 0 "[ .]" 1 16 1 12 ASP HA 1 13 LEU H 3.600 . 4.400 2.373 2.313 2.419 . 0 0 "[ .]" 1 17 1 12 ASP HB3 1 13 LEU H 5.000 . 5.800 2.860 2.780 2.951 . 0 0 "[ .]" 1 18 1 12 ASP HB2 1 13 LEU H 5.000 . 5.800 4.116 4.070 4.167 . 0 0 "[ .]" 1 19 1 13 LEU HA 1 14 THR H 3.600 . 4.400 2.241 2.163 2.299 . 0 0 "[ .]" 1 20 1 13 LEU QD 1 14 THR H 3.600 . 4.400 2.487 2.343 2.670 . 0 0 "[ .]" 1 21 1 14 THR HA 1 15 ALA H 5.000 . 5.800 2.199 2.162 2.243 . 0 0 "[ .]" 1 22 1 14 THR MG 1 15 ALA H 3.600 . 4.400 2.818 2.567 3.140 . 0 0 "[ .]" 1 23 1 15 ALA HA 1 16 THR H 2.400 . 2.700 3.046 2.937 3.093 0.393 1 0 "[ .]" 1 24 1 15 ALA MB 1 16 THR H 5.000 . 5.800 2.466 1.734 3.589 0.166 5 0 "[ .]" 1 25 1 16 THR HA 1 17 THR H 5.000 . 5.800 2.299 2.192 2.442 . 0 0 "[ .]" 1 26 1 16 THR HB 1 17 THR H 5.000 . 5.800 4.094 3.944 4.220 . 0 0 "[ .]" 1 27 1 16 THR MG 1 17 THR H 5.000 . 5.800 3.663 2.980 4.331 . 0 0 "[ .]" 1 28 1 17 THR HA 1 18 THR H 3.600 . 4.400 2.826 2.594 2.968 . 0 0 "[ .]" 1 29 1 17 THR HB 1 18 THR H 5.000 . 5.800 3.531 3.372 3.724 . 0 0 "[ .]" 1 30 1 17 THR MG 1 18 THR H 5.000 . 5.800 2.071 1.811 2.787 0.089 5 0 "[ .]" 1 31 1 18 THR HA 1 19 TYR H 2.600 . 3.000 2.632 1.987 3.258 0.258 4 0 "[ .]" 1 32 1 18 THR HB 1 19 TYR H 3.600 . 4.400 4.400 4.062 4.630 0.230 5 0 "[ .]" 1 33 1 18 THR MG 1 19 TYR H 5.000 . 5.800 3.663 2.801 4.235 . 0 0 "[ .]" 1 34 1 19 TYR HA 1 20 GLY H 3.600 . 4.400 2.908 2.241 3.530 . 0 0 "[ .]" 1 35 1 21 GLU HA 1 22 ASN H 3.000 . 3.500 2.627 2.255 2.932 . 0 0 "[ .]" 1 36 1 21 GLU HB3 1 22 ASN H 5.000 . 5.800 3.614 3.412 3.875 . 0 0 "[ .]" 1 37 1 22 ASN HA 1 23 ILE H 3.000 . 3.500 2.266 2.162 2.447 . 0 0 "[ .]" 1 38 1 22 ASN QB 1 23 ILE H 5.000 . 5.800 3.584 3.487 3.723 . 0 0 "[ .]" 1 39 1 23 ILE HA 1 24 TYR H 5.000 . 5.800 2.136 1.921 2.257 . 0 0 "[ .]" 1 40 1 23 ILE HB 1 24 TYR H 5.000 . 5.800 4.432 3.947 4.585 . 0 0 "[ .]" 1 41 1 23 ILE QG 1 24 TYR H 5.000 . 5.800 3.528 3.068 4.656 . 0 0 "[ .]" 1 42 1 23 ILE MG 1 24 TYR H 5.000 . 5.800 3.564 3.208 3.872 . 0 0 "[ .]" 1 43 1 23 ILE MD 1 24 TYR H 5.000 . 5.800 4.769 4.475 4.929 . 0 0 "[ .]" 1 44 1 24 TYR HA 1 25 LEU H 3.000 . 3.500 2.559 2.375 2.871 . 0 0 "[ .]" 1 45 1 24 TYR QB 1 25 LEU H 5.000 . 5.800 1.955 1.795 2.348 0.105 5 0 "[ .]" 1 46 1 25 LEU HA 1 26 VAL H 5.000 . 5.800 2.295 1.995 2.405 . 0 0 "[ .]" 1 47 1 25 LEU QD 1 26 VAL H 3.600 . 4.400 3.383 2.843 4.137 . 0 0 "[ .]" 1 48 1 26 VAL HA 1 27 GLY H 3.000 . 3.500 2.167 2.061 2.251 . 0 0 "[ .]" 1 49 1 26 VAL HB 1 27 GLY H 3.600 . 4.400 4.569 4.402 4.620 0.220 3 0 "[ .]" 1 50 1 26 VAL QG 1 27 GLY H 5.000 . 5.800 3.165 2.809 3.300 . 0 0 "[ .]" 1 51 1 27 GLY QA 1 28 SER H 3.600 . 4.400 2.323 2.226 2.364 . 0 0 "[ .]" 1 52 1 28 SER HA 1 29 ILE H 5.000 . 5.800 2.468 2.244 2.879 . 0 0 "[ .]" 1 53 1 29 ILE HA 1 30 SER H 3.000 . 3.500 2.276 2.161 2.484 . 0 0 "[ .]" 1 54 1 29 ILE HB 1 30 SER H 3.600 . 4.400 3.685 3.357 4.103 . 0 0 "[ .]" 1 55 1 29 ILE MG 1 30 SER H 5.000 . 5.800 2.084 1.800 2.393 0.100 4 0 "[ .]" 1 56 1 30 SER HA 1 31 GLN H 5.000 . 5.800 3.525 3.474 3.575 . 0 0 "[ .]" 1 57 1 30 SER QB 1 31 GLN H 5.000 . 5.800 2.673 2.203 3.002 . 0 0 "[ .]" 1 58 1 31 GLN HA 1 32 LEU H 5.000 . 5.800 3.419 3.388 3.496 . 0 0 "[ .]" 1 59 1 32 LEU HA 1 33 GLY H 5.000 . 5.800 2.513 2.174 2.905 . 0 0 "[ .]" 1 60 1 32 LEU QB 1 33 GLY H 5.000 . 5.800 3.882 3.724 3.984 . 0 0 "[ .]" 1 61 1 32 LEU HG 1 33 GLY H 5.000 . 5.800 4.654 3.897 5.845 0.045 1 0 "[ .]" 1 62 1 32 LEU QD 1 33 GLY H 5.000 . 5.800 3.986 3.122 4.346 . 0 0 "[ .]" 1 63 1 34 ASP HA 1 35 TRP H 5.000 . 5.800 3.360 3.279 3.399 . 0 0 "[ .]" 1 64 1 34 ASP QB 1 35 TRP H 5.000 . 5.800 2.791 2.541 3.325 . 0 0 "[ .]" 1 65 1 35 TRP HA 1 36 GLU H 5.000 . 5.800 2.735 2.619 2.963 . 0 0 "[ .]" 1 66 1 36 GLU HA 1 37 THR H 5.000 . 5.800 2.280 2.264 2.302 . 0 0 "[ .]" 1 67 1 36 GLU HB3 1 37 THR H 5.000 . 5.800 4.389 4.370 4.420 . 0 0 "[ .]" 1 68 1 36 GLU QG 1 37 THR H 5.000 . 5.800 3.466 3.252 3.564 . 0 0 "[ .]" 1 69 1 37 THR HA 1 38 SER H 5.000 . 5.800 3.458 3.444 3.474 . 0 0 "[ .]" 1 70 1 37 THR MG 1 38 SER H 5.000 . 5.800 4.015 3.859 4.186 . 0 0 "[ .]" 1 71 1 38 SER HA 1 39 ASP H 5.000 . 5.800 3.461 3.446 3.478 . 0 0 "[ .]" 1 72 1 39 ASP HA 1 40 GLY H 5.000 . 5.800 2.888 2.804 2.970 . 0 0 "[ .]" 1 73 1 39 ASP QB 1 40 GLY H 5.000 . 5.800 3.879 3.844 3.925 . 0 0 "[ .]" 1 74 1 40 GLY QA 1 41 ILE H 5.000 . 5.800 2.150 2.106 2.176 . 0 0 "[ .]" 1 75 1 41 ILE HA 1 42 ALA H 5.000 . 5.800 2.178 2.127 2.225 . 0 0 "[ .]" 1 76 1 42 ALA HA 1 43 LEU H 2.600 . 3.000 2.281 2.205 2.390 . 0 0 "[ .]" 1 77 1 42 ALA MB 1 43 LEU H 5.000 . 5.800 2.743 2.566 3.042 . 0 0 "[ .]" 1 78 1 43 LEU HA 1 44 SER H 5.000 . 5.800 2.307 2.272 2.397 . 0 0 "[ .]" 1 79 1 44 SER HA 1 45 ALA H 5.000 . 5.800 3.072 2.733 3.568 . 0 0 "[ .]" 1 80 1 45 ALA MB 1 46 ASP H 5.000 . 5.800 3.314 2.945 3.679 . 0 0 "[ .]" 1 81 1 46 ASP HA 1 47 LYS H 5.000 . 5.800 2.919 2.230 3.482 . 0 0 "[ .]" 1 82 1 46 ASP QB 1 47 LYS H 5.000 . 5.800 3.729 3.462 4.038 . 0 0 "[ .]" 1 83 1 47 LYS HA 1 48 TYR H 5.000 . 5.800 3.293 2.400 3.633 . 0 0 "[ .]" 1 84 1 47 LYS QB 1 48 TYR H 5.000 . 5.800 2.731 1.821 3.852 0.079 4 0 "[ .]" 1 85 1 47 LYS QG 1 48 TYR H 5.000 . 5.800 3.803 2.670 4.699 . 0 0 "[ .]" 1 86 1 47 LYS QD 1 48 TYR H 5.000 . 5.800 4.370 3.091 5.739 . 0 0 "[ .]" 1 87 1 48 TYR HA 1 49 THR H 5.000 . 5.800 3.047 2.380 3.566 . 0 0 "[ .]" 1 88 1 49 THR HA 1 50 SER H 2.600 . 3.000 3.243 2.915 3.449 0.449 5 0 "[ .]" 1 89 1 49 THR HB 1 50 SER H 5.000 . 5.800 2.175 1.850 3.397 0.050 5 0 "[ .]" 1 90 1 49 THR MG 1 50 SER H 2.600 . 3.000 2.322 1.937 3.349 0.349 2 0 "[ .]" 1 91 1 50 SER HA 1 51 SER H 5.000 . 5.800 3.525 3.444 3.782 . 0 0 "[ .]" 1 92 1 50 SER QB 1 51 SER H 5.000 . 5.800 2.440 1.838 3.274 0.062 3 0 "[ .]" 1 93 1 51 SER HA 1 52 ASP H 5.000 . 5.800 3.403 2.847 3.695 . 0 0 "[ .]" 1 94 1 51 SER QB 1 52 ASP H 5.000 . 5.800 2.787 1.800 3.845 0.100 5 0 "[ .]" 1 95 1 53 PRO QB 1 54 LEU H 5.000 . 5.800 3.304 2.749 3.757 . 0 0 "[ .]" 1 96 1 54 LEU HA 1 55 TRP H 5.000 . 5.800 3.268 3.115 3.423 . 0 0 "[ .]" 1 97 1 54 LEU HG 1 55 TRP H 5.000 . 5.800 4.569 3.748 5.186 . 0 0 "[ .]" 1 98 1 54 LEU QD 1 55 TRP H 3.600 . 4.400 2.276 1.795 3.509 0.105 5 0 "[ .]" 1 99 1 55 TRP HA 1 56 TYR H 3.600 . 4.400 2.195 1.981 2.356 . 0 0 "[ .]" 1 100 1 55 TRP QB 1 56 TYR H 5.000 . 5.800 3.412 2.900 3.816 . 0 0 "[ .]" 1 101 1 56 TYR HA 1 57 VAL H 3.000 . 3.500 2.804 2.597 2.992 . 0 0 "[ .]" 1 102 1 56 TYR HB3 1 57 VAL H 5.000 . 5.800 3.695 3.534 3.842 . 0 0 "[ .]" 1 103 1 56 TYR HB2 1 57 VAL H 5.000 . 5.800 2.170 1.948 2.392 . 0 0 "[ .]" 1 104 1 57 VAL HA 1 58 THR H 2.600 . 3.000 2.237 2.196 2.261 . 0 0 "[ .]" 1 105 1 57 VAL MG2 1 58 THR H 3.000 . 3.500 1.931 1.868 2.089 0.032 1 0 "[ .]" 1 106 1 58 THR HA 1 59 VAL H 3.000 . 3.500 2.335 2.256 2.431 . 0 0 "[ .]" 1 107 1 58 THR MG 1 59 VAL H 3.600 . 4.400 3.383 3.149 3.596 . 0 0 "[ .]" 1 108 1 59 VAL HA 1 60 THR H 3.600 . 4.400 2.676 2.562 2.843 . 0 0 "[ .]" 1 109 1 59 VAL HB 1 60 THR H 5.000 . 5.800 2.836 2.347 3.144 . 0 0 "[ .]" 1 110 1 59 VAL QG 1 60 THR H 3.600 . 4.400 1.858 1.825 1.890 0.075 2 0 "[ .]" 1 111 1 60 THR HA 1 61 LEU H 5.000 . 5.800 2.391 2.227 2.448 . 0 0 "[ .]" 1 112 1 60 THR HB 1 61 LEU H 3.000 . 3.500 2.579 2.341 3.214 . 0 0 "[ .]" 1 113 1 60 THR MG 1 61 LEU H 3.600 . 4.400 3.323 3.192 3.524 . 0 0 "[ .]" 1 114 1 62 PRO HA 1 63 ALA H 5.000 . 5.800 2.299 2.212 2.455 . 0 0 "[ .]" 1 115 1 62 PRO QB 1 63 ALA H 5.000 . 5.800 3.725 3.536 3.933 . 0 0 "[ .]" 1 116 1 63 ALA HA 1 64 GLY H 3.600 . 4.400 3.109 2.720 3.598 . 0 0 "[ .]" 1 117 1 64 GLY QA 1 65 GLU H 5.000 . 5.800 2.590 2.437 2.749 . 0 0 "[ .]" 1 118 1 65 GLU HA 1 66 SER H 2.600 . 3.000 2.947 2.719 3.147 0.147 4 0 "[ .]" 1 119 1 65 GLU QB 1 66 SER H 5.000 . 5.800 2.012 1.885 2.360 0.015 4 0 "[ .]" 1 120 1 65 GLU QG 1 66 SER H 5.000 . 5.800 2.543 1.987 3.925 . 0 0 "[ .]" 1 121 1 66 SER HA 1 67 PHE H 3.000 . 3.500 2.149 2.065 2.244 . 0 0 "[ .]" 1 122 1 66 SER QB 1 67 PHE H 5.000 . 5.800 3.420 2.977 3.843 . 0 0 "[ .]" 1 123 1 67 PHE HA 1 68 GLU H 5.000 . 5.800 2.376 2.229 2.764 . 0 0 "[ .]" 1 124 1 67 PHE QB 1 68 GLU H 5.000 . 5.800 2.912 1.888 3.203 0.012 5 0 "[ .]" 1 125 1 68 GLU HA 1 69 TYR H 3.000 . 3.500 2.492 2.407 2.565 . 0 0 "[ .]" 1 126 1 69 TYR HA 1 70 LYS H 3.000 . 3.500 2.267 2.142 2.427 . 0 0 "[ .]" 1 127 1 69 TYR QB 1 70 LYS H 5.000 . 5.800 3.765 3.494 3.931 . 0 0 "[ .]" 1 128 1 70 LYS HA 1 71 PHE H 3.600 . 4.400 2.296 2.215 2.369 . 0 0 "[ .]" 1 129 1 71 PHE HA 1 72 ILE H 3.000 . 3.500 2.190 2.121 2.374 . 0 0 "[ .]" 1 130 1 71 PHE QB 1 72 ILE H 5.000 . 5.800 3.407 2.998 3.544 . 0 0 "[ .]" 1 131 1 72 ILE HA 1 73 ARG H 5.000 . 5.800 2.237 2.205 2.248 . 0 0 "[ .]" 1 132 1 72 ILE HB 1 73 ARG H 5.000 . 5.800 3.308 2.988 3.919 . 0 0 "[ .]" 1 133 1 73 ARG HA 1 74 ILE H 5.000 . 5.800 2.229 2.170 2.318 . 0 0 "[ .]" 1 134 1 74 ILE HA 1 75 GLU H 5.000 . 5.800 2.184 2.144 2.241 . 0 0 "[ .]" 1 135 1 74 ILE MG 1 75 GLU H 3.600 . 4.400 2.774 2.220 3.101 . 0 0 "[ .]" 1 136 1 75 GLU HA 1 76 SER H 3.000 . 3.500 2.699 2.446 3.419 . 0 0 "[ .]" 1 137 1 76 SER HA 1 77 ASP H 5.000 . 5.800 3.453 3.374 3.507 . 0 0 "[ .]" 1 138 1 77 ASP HA 1 78 ASP H 5.000 . 5.800 3.276 3.056 3.571 . 0 0 "[ .]" 1 139 1 78 ASP HA 1 79 SER H 5.000 . 5.800 2.804 2.190 3.572 . 0 0 "[ .]" 1 140 1 78 ASP QB 1 79 SER H 5.000 . 5.800 3.214 1.901 4.042 . 0 0 "[ .]" 1 141 1 79 SER HA 1 80 VAL H 5.000 . 5.800 2.644 2.274 3.235 . 0 0 "[ .]" 1 142 1 79 SER QB 1 80 VAL H 5.000 . 5.800 2.886 1.877 3.846 0.023 3 0 "[ .]" 1 143 1 80 VAL HA 1 81 GLU H 3.600 . 4.400 2.229 2.128 2.389 . 0 0 "[ .]" 1 144 1 80 VAL MG1 1 81 GLU H 3.600 . 4.400 2.378 1.823 2.959 0.077 3 0 "[ .]" 1 145 1 81 GLU HA 1 82 TRP H 3.600 . 4.400 2.416 2.356 2.500 . 0 0 "[ .]" 1 146 1 82 TRP HA 1 83 GLU H 3.000 . 3.500 2.283 2.247 2.315 . 0 0 "[ .]" 1 147 1 84 SER HA 1 85 ASP H 5.000 . 5.800 2.917 2.492 3.082 . 0 0 "[ .]" 1 148 1 86 PRO HA 1 87 ASN H 3.600 . 4.400 2.505 2.285 2.805 . 0 0 "[ .]" 1 149 1 86 PRO QB 1 87 ASN H 5.000 . 5.800 3.517 2.053 3.949 . 0 0 "[ .]" 1 150 1 86 PRO QG 1 87 ASN H 5.000 . 5.800 4.619 3.791 4.896 . 0 0 "[ .]" 1 151 1 86 PRO QD 1 87 ASN H 5.000 . 5.800 4.548 4.327 4.789 . 0 0 "[ .]" 1 152 1 87 ASN HA 1 88 ARG H 5.000 . 5.800 2.488 2.306 2.681 . 0 0 "[ .]" 1 153 1 89 GLU HA 1 90 TYR H 3.000 . 3.500 2.354 2.236 2.401 . 0 0 "[ .]" 1 154 1 90 TYR HA 1 91 THR H 5.000 . 5.800 2.249 2.203 2.303 . 0 0 "[ .]" 1 155 1 91 THR HA 1 92 VAL H 3.000 . 3.500 2.604 2.322 3.257 . 0 0 "[ .]" 1 156 1 91 THR MG 1 92 VAL H 3.600 . 4.400 4.017 3.752 4.285 . 0 0 "[ .]" 1 157 1 93 PRO HA 1 94 GLN H 2.400 . 2.700 2.597 2.254 2.718 0.018 3 0 "[ .]" 1 158 1 93 PRO QB 1 94 GLN H 3.600 . 4.400 2.350 2.060 3.186 . 0 0 "[ .]" 1 159 1 98 THR HA 1 99 SER H 5.000 . 5.800 2.814 2.367 3.550 . 0 0 "[ .]" 1 160 1 98 THR MG 1 99 SER H 5.000 . 5.800 3.688 3.243 4.156 . 0 0 "[ .]" 1 161 1 100 THR HA 1 101 ALA H 3.600 . 4.400 2.194 2.154 2.244 . 0 0 "[ .]" 1 162 1 100 THR HB 1 101 ALA H 3.600 . 4.400 3.435 2.982 3.673 . 0 0 "[ .]" 1 163 1 100 THR MG 1 101 ALA H 5.000 . 5.800 4.252 3.936 4.420 . 0 0 "[ .]" 1 164 1 101 ALA HA 1 102 THR H 5.000 . 5.800 2.841 2.747 3.042 . 0 0 "[ .]" 1 165 1 101 ALA MB 1 102 THR H 3.600 . 4.400 1.960 1.868 2.046 0.032 4 0 "[ .]" 1 166 1 102 THR HA 1 103 VAL H 3.000 . 3.500 2.395 2.354 2.439 . 0 0 "[ .]" 1 167 1 102 THR MG 1 103 VAL H 3.600 . 4.400 3.623 3.118 3.857 . 0 0 "[ .]" 1 168 1 103 VAL HA 1 104 THR H 3.000 . 3.500 2.557 2.468 2.664 . 0 0 "[ .]" 1 169 1 103 VAL MG1 1 104 THR H 3.600 . 4.400 4.051 3.932 4.199 . 0 0 "[ .]" 1 170 1 104 THR HA 1 105 ASP H 5.000 . 5.800 2.188 2.152 2.206 . 0 0 "[ .]" 1 171 1 104 THR HB 1 105 ASP H 5.000 . 5.800 2.895 2.814 2.992 . 0 0 "[ .]" 1 172 1 104 THR MG 1 105 ASP H 5.000 . 5.800 2.991 2.923 3.052 . 0 0 "[ .]" 1 173 1 105 ASP HA 1 106 THR H 5.000 . 5.800 2.643 2.474 2.843 . 0 0 "[ .]" 1 174 1 106 THR HA 1 107 TRP H 5.000 . 5.800 2.243 1.889 2.497 0.011 2 0 "[ .]" 1 175 1 107 TRP HA 1 108 ARG H 5.000 . 5.800 2.201 2.145 2.232 . 0 0 "[ .]" 1 176 1 25 LEU QD 1 32 LEU QD . . 2.700 2.824 2.770 2.972 0.272 2 0 "[ .]" 1 177 1 9 VAL MG1 1 103 VAL MG2 2.400 . 2.700 1.572 1.560 1.583 0.340 2 0 "[ .]" 1 178 1 9 VAL MG2 1 103 VAL MG2 3.000 . 3.500 2.963 2.922 3.040 . 0 0 "[ .]" 1 179 1 9 VAL MG1 1 103 VAL MG1 2.400 . 2.700 2.918 2.867 2.953 0.253 4 0 "[ .]" 1 180 1 9 VAL MG2 1 103 VAL MG1 3.000 . 3.500 3.885 3.827 3.984 0.484 1 0 "[ .]" 1 181 1 13 LEU QD 1 15 ALA MB 2.400 . 2.700 1.921 1.828 2.142 0.072 1 0 "[ .]" 1 182 1 13 LEU QD 1 23 ILE MG 2.400 . 2.700 2.573 1.791 2.924 0.224 2 0 "[ .]" 1 183 1 13 LEU QD 1 23 ILE MD 2.600 . 3.000 2.168 1.849 3.043 0.051 5 0 "[ .]" 1 184 1 32 LEU QD 1 61 LEU QD . . 2.700 2.240 1.857 2.605 0.043 2 0 "[ .]" 1 185 1 32 LEU QD 1 61 LEU QB 2.600 . 3.000 2.883 2.580 3.106 0.106 3 0 "[ .]" 1 186 1 72 ILE MG 1 80 VAL MG1 2.600 . 3.000 3.100 3.052 3.154 0.154 4 0 "[ .]" 1 187 1 72 ILE MD 1 80 VAL MG1 2.600 . 3.000 2.946 2.660 3.403 0.403 4 0 "[ .]" 1 188 1 74 ILE MD 1 80 VAL MG1 2.400 . 2.700 2.897 2.812 3.015 0.315 1 0 "[ .]" 1 189 1 15 ALA MB 1 23 ILE MD 3.000 . 3.500 2.048 1.857 2.391 0.043 4 0 "[ .]" 1 190 1 25 LEU QD 1 41 ILE HB 3.600 . 4.400 3.367 3.064 3.673 . 0 0 "[ .]" 1 191 1 25 LEU QD 1 43 LEU QD . . 3.500 2.447 1.887 2.730 0.013 3 0 "[ .]" 1 192 1 26 VAL QG 1 72 ILE MG 2.600 . 2.700 1.845 1.699 2.037 0.201 2 0 "[ .]" 1 193 1 29 ILE QG 1 61 LEU QD 2.400 . 2.700 2.432 1.801 2.802 0.102 3 0 "[ .]" 1 194 1 43 LEU H 1 44 SER H 5.000 . 5.800 4.445 4.391 4.520 . 0 0 "[ .]" 1 195 1 6 ALA H 1 7 VAL H 5.000 . 5.800 4.578 4.516 4.608 . 0 0 "[ .]" 1 196 1 15 ALA H 1 55 TRP HD1 3.000 . 3.500 2.179 1.868 3.042 0.032 2 0 "[ .]" 1 197 1 5 THR H 1 6 ALA H 3.000 . 3.500 2.393 1.923 2.964 . 0 0 "[ .]" 1 198 1 44 SER H 1 45 ALA H 5.000 . 5.800 4.028 3.282 4.606 . 0 0 "[ .]" 1 199 1 30 SER H 1 31 GLN H 5.000 . 5.800 2.817 2.596 2.960 . 0 0 "[ .]" 1 200 1 10 THR H 1 11 PHE H 5.000 . 5.800 4.454 4.420 4.503 . 0 0 "[ .]" 1 201 1 11 PHE H 1 12 ASP H 5.000 . 5.800 4.483 4.464 4.508 . 0 0 "[ .]" 1 202 1 12 ASP H 1 13 LEU H 5.000 . 5.800 4.398 4.352 4.467 . 0 0 "[ .]" 1 203 1 13 LEU H 1 14 THR H 5.000 . 5.800 3.789 3.522 4.154 . 0 0 "[ .]" 1 204 1 105 ASP H 1 106 THR H 5.000 . 5.800 4.363 4.317 4.410 . 0 0 "[ .]" 1 205 1 75 GLU H 1 76 SER H 5.000 . 5.800 4.271 3.163 4.589 . 0 0 "[ .]" 1 206 1 24 TYR H 1 25 LEU H 5.000 . 5.800 4.433 4.355 4.483 . 0 0 "[ .]" 1 207 1 14 THR H 1 15 ALA H 5.000 . 5.800 4.518 4.412 4.626 . 0 0 "[ .]" 1 208 1 41 ILE H 1 42 ALA H 5.000 . 5.800 3.512 3.275 3.598 . 0 0 "[ .]" 1 209 1 104 THR H 1 105 ASP H 5.000 . 5.800 4.622 4.585 4.654 . 0 0 "[ .]" 1 210 1 103 VAL H 1 104 THR H 5.000 . 5.800 2.964 2.601 3.177 . 0 0 "[ .]" 1 211 1 102 THR H 1 103 VAL H 5.000 . 5.800 4.499 4.467 4.528 . 0 0 "[ .]" 1 212 1 106 THR H 1 107 TRP H 5.000 . 5.800 4.259 3.985 4.370 . 0 0 "[ .]" 1 213 1 15 ALA H 1 16 THR H 5.000 . 5.800 3.239 1.860 4.172 0.040 1 0 "[ .]" 1 214 1 84 SER H 1 85 ASP H 5.000 . 5.800 2.669 2.435 2.813 . 0 0 "[ .]" 1 215 1 80 VAL H 1 81 GLU H 5.000 . 5.800 4.416 3.949 4.572 . 0 0 "[ .]" 1 216 1 46 ASP H 1 47 LYS H 5.000 . 5.800 3.184 2.293 4.097 . 0 0 "[ .]" 1 217 1 8 ALA H 1 9 VAL H 5.000 . 5.800 4.396 4.282 4.489 . 0 0 "[ .]" 1 218 1 39 ASP H 1 40 GLY H 2.400 . 2.700 2.560 2.431 2.713 0.013 4 0 "[ .]" 1 219 1 45 ALA H 1 46 ASP H 3.600 . 4.400 3.969 3.339 4.482 0.082 3 0 "[ .]" 1 220 1 49 THR H 1 50 SER H 3.600 . 4.400 3.430 1.810 4.318 0.090 2 0 "[ .]" 1 221 1 37 THR H 1 38 SER H 3.600 . 4.400 2.868 2.774 2.950 . 0 0 "[ .]" 1 222 1 36 GLU H 1 37 THR H 3.600 . 4.400 3.204 3.054 3.424 . 0 0 "[ .]" 1 223 1 99 SER H 1 100 THR H 3.600 . 4.400 2.579 2.401 2.778 . 0 0 "[ .]" 1 224 1 79 SER H 1 80 VAL H 5.000 . 5.800 4.030 3.792 4.402 . 0 0 "[ .]" 1 225 1 78 ASP H 1 79 SER H 3.000 . 3.500 3.177 2.290 3.546 0.046 3 0 "[ .]" 1 226 1 20 GLY H 1 21 GLU H 5.000 . 5.800 2.443 1.827 3.303 0.073 3 0 "[ .]" 1 227 1 42 ALA H 1 43 LEU H 5.000 . 5.800 4.651 4.634 4.671 . 0 0 "[ .]" 1 228 1 38 SER H 1 39 ASP H 2.600 . 3.000 2.828 2.743 2.914 . 0 0 "[ .]" 1 229 1 50 SER H 1 51 SER H 3.000 . 3.500 3.286 1.963 3.944 0.444 3 0 "[ .]" 1 230 1 90 TYR QE 1 91 THR H 5.000 . 5.800 4.867 4.467 5.185 . 0 0 "[ .]" 1 231 1 90 TYR QD 1 91 THR H 3.000 . 3.500 3.269 2.371 3.574 0.074 3 0 "[ .]" 1 232 1 32 LEU H 1 33 GLY H 3.600 . 4.400 3.270 2.926 3.886 . 0 0 "[ .]" 1 233 1 48 TYR H 1 48 TYR QE 3.600 . 4.400 4.446 3.526 4.922 0.522 2 1 "[ + .]" 1 234 1 48 TYR H 1 48 TYR QD 2.600 . 3.000 2.604 2.181 3.211 0.211 2 0 "[ .]" 1 235 1 48 TYR QD 1 55 TRP HD1 3.600 . 4.400 5.328 5.140 5.467 1.067 3 5 [-*+**] 1 236 1 48 TYR QE 1 55 TRP HD1 5.000 . 5.800 4.844 4.232 5.243 . 0 0 "[ .]" 1 237 1 24 TYR QD 1 43 LEU H 3.000 . 3.500 3.808 3.625 3.946 0.446 1 0 "[ .]" 1 238 1 56 TYR HA 1 56 TYR QD 2.600 . 3.000 3.322 3.298 3.342 0.342 2 0 "[ .]" 1 239 1 56 TYR HA 1 56 TYR QE 5.000 . 5.800 5.425 5.397 5.475 . 0 0 "[ .]" 1 240 1 19 TYR H 1 20 GLY H 5.000 . 5.800 3.158 2.801 4.059 . 0 0 "[ .]" 1 241 1 31 GLN H 1 32 LEU H 5.000 . 5.800 2.137 1.933 2.455 . 0 0 "[ .]" 1 242 1 34 ASP H 1 35 TRP H 3.000 . 3.500 2.850 2.714 2.994 . 0 0 "[ .]" 1 243 1 33 GLY H 1 34 ASP H 2.600 . 3.000 3.334 3.084 3.613 0.613 1 2 "[+ -]" 1 244 1 51 SER H 1 52 ASP H 2.400 . 2.700 2.845 2.525 3.083 0.383 5 0 "[ .]" 1 245 1 35 TRP H 1 36 GLU H 5.000 . 5.800 2.414 1.849 2.686 0.051 2 0 "[ .]" 1 246 1 48 TYR H 1 49 THR H 5.000 . 5.800 4.041 2.236 4.675 . 0 0 "[ .]" 1 247 1 27 GLY H 1 28 SER H 5.000 . 5.800 4.418 3.664 4.624 . 0 0 "[ .]" 1 248 1 77 ASP H 1 78 ASP H 2.400 . 2.700 2.615 2.526 2.717 0.017 3 0 "[ .]" 1 249 1 40 GLY H 1 41 ILE H 3.000 . 3.500 3.714 3.658 3.790 0.290 4 0 "[ .]" 1 250 1 31 GLN H 1 33 GLY H 3.600 . 4.400 4.756 4.476 5.064 0.664 5 1 "[ +]" 1 251 1 82 TRP H 1 83 GLU H 3.600 . 4.400 4.151 4.038 4.197 . 0 0 "[ .]" 1 252 1 83 GLU H 1 84 SER H 5.000 . 5.800 4.065 3.845 4.149 . 0 0 "[ .]" 1 253 1 76 SER H 1 77 ASP H 3.000 . 3.500 2.470 2.296 2.759 . 0 0 "[ .]" 1 254 1 47 LYS H 1 48 TYR H 3.600 . 4.400 3.089 2.110 4.089 . 0 0 "[ .]" 1 255 1 48 TYR QD 1 49 THR H 3.000 . 3.500 3.491 2.517 3.898 0.398 4 0 "[ .]" 1 256 1 46 ASP H 1 56 TYR QE 5.000 . 5.800 3.325 1.823 4.023 0.077 2 0 "[ .]" 1 257 1 24 TYR QD 1 26 VAL H 3.600 . 4.400 4.781 4.650 4.886 0.486 2 0 "[ .]" 1 258 1 90 TYR H 1 91 THR H 5.000 . 5.800 4.121 3.358 4.533 . 0 0 "[ .]" 1 259 1 56 TYR H 1 56 TYR QD 2.600 . 3.000 1.738 1.607 1.884 0.293 1 0 "[ .]" 1 260 1 56 TYR H 1 56 TYR QE 2.600 . 3.000 3.512 3.357 3.615 0.615 1 3 "[+ - *]" 1 261 1 56 TYR QD 1 57 VAL H 3.600 . 4.400 3.446 3.095 3.786 . 0 0 "[ .]" 1 262 1 56 TYR QE 1 57 VAL H 5.000 . 5.800 5.121 4.978 5.372 . 0 0 "[ .]" 1 263 1 24 TYR QD 1 42 ALA H 2.400 . 2.700 2.827 2.742 2.892 0.192 1 0 "[ .]" 1 264 1 91 THR H 1 92 VAL H 5.000 . 5.800 3.384 1.655 4.065 0.245 5 0 "[ .]" 1 265 1 24 TYR QD 1 74 ILE H 2.600 . 3.000 3.274 3.082 3.414 0.414 2 0 "[ .]" 1 266 1 69 TYR H 1 69 TYR QD 5.000 . 5.800 3.441 3.212 3.563 . 0 0 "[ .]" 1 267 1 24 TYR H 1 24 TYR QD 2.400 . 2.700 2.664 2.086 2.836 0.136 4 0 "[ .]" 1 268 1 29 ILE H 1 30 SER H 5.000 . 5.800 4.342 4.276 4.505 . 0 0 "[ .]" 1 269 1 24 TYR QD 1 25 LEU H 2.400 . 2.700 2.367 2.110 2.817 0.117 5 0 "[ .]" 1 270 1 11 PHE H 1 11 PHE QD 2.400 . 2.700 1.799 1.771 1.831 0.129 3 0 "[ .]" 1 271 1 11 PHE H 1 11 PHE QE 5.000 . 5.800 3.823 3.706 3.904 . 0 0 "[ .]" 1 272 1 48 TYR QD 1 55 TRP H 3.000 . 3.500 3.661 3.318 3.960 0.460 5 0 "[ .]" 1 273 1 48 TYR QE 1 55 TRP H 5.000 . 5.800 4.102 2.403 4.762 . 0 0 "[ .]" 1 274 1 47 LYS H 1 56 TYR QD 5.000 . 5.800 4.409 3.698 5.059 . 0 0 "[ .]" 1 275 1 47 LYS H 1 56 TYR QE 3.600 . 4.400 3.128 1.974 4.408 0.008 5 0 "[ .]" 1 276 1 47 LYS H 1 48 TYR QD 5.000 . 5.800 4.672 2.740 5.544 . 0 0 "[ .]" 1 277 1 69 TYR H 1 70 LYS H 5.000 . 5.800 3.603 3.171 4.084 . 0 0 "[ .]" 1 278 1 75 GLU H 1 79 SER H 5.000 . 5.800 3.316 2.238 4.613 . 0 0 "[ .]" 1 279 1 102 THR HA 1 103 VAL HB 3.600 . 4.400 4.760 4.740 4.783 0.383 2 0 "[ .]" 1 280 1 25 LEU QB 1 69 TYR HA 5.000 . 5.800 5.532 5.027 5.857 0.057 1 0 "[ .]" 1 281 1 104 THR MG 1 105 ASP HA 3.600 . 4.400 4.821 4.810 4.830 0.430 4 0 "[ .]" 1 282 1 25 LEU QB 1 71 PHE HA 5.000 . 5.800 3.950 1.869 4.672 0.031 5 0 "[ .]" 1 283 1 57 VAL MG2 1 58 THR HA 3.600 . 4.400 2.897 2.830 3.102 . 0 0 "[ .]" 1 284 1 9 VAL MG2 1 100 THR HA 3.600 . 4.400 3.764 3.646 3.909 . 0 0 "[ .]" 1 285 1 9 VAL MG1 1 100 THR HA 3.000 . 3.500 3.702 3.668 3.760 0.260 5 0 "[ .]" 1 286 1 10 THR HA 1 58 THR MG . . 3.500 3.496 3.460 3.509 0.009 5 0 "[ .]" 1 287 1 58 THR HA 1 59 VAL QG 3.600 . 4.400 3.644 3.460 3.726 . 0 0 "[ .]" 1 288 1 25 LEU HG 1 69 TYR HA 5.000 . 5.800 5.549 5.090 5.904 0.104 5 0 "[ .]" 1 289 1 25 LEU HG 1 71 PHE HA 5.000 . 5.800 4.610 2.518 5.620 . 0 0 "[ .]" 1 290 1 66 SER HA 1 91 THR MG 2.600 . 3.000 2.717 2.020 3.400 0.400 5 0 "[ .]" 1 291 1 102 THR HA 1 103 VAL MG1 5.000 . 5.800 5.043 5.020 5.055 . 0 0 "[ .]" 1 292 1 102 THR HA 1 103 VAL MG2 3.600 . 4.400 2.619 2.601 2.640 . 0 0 "[ .]" 1 293 1 22 ASN HA 1 23 ILE MG 3.600 . 4.400 4.460 4.227 4.721 0.321 4 0 "[ .]" 1 294 1 25 LEU QD 1 69 TYR HA 3.000 . 3.500 3.171 2.699 3.580 0.080 5 0 "[ .]" 1 295 1 22 ASN HA 1 23 ILE MD 5.000 . 5.800 5.273 3.230 6.002 0.202 5 0 "[ .]" 1 296 1 25 LEU QD 1 71 PHE HA 5.000 . 5.800 2.886 2.421 3.405 . 0 0 "[ .]" 1 297 1 68 GLU HA 1 69 TYR HA 3.600 . 4.400 4.474 4.444 4.543 0.143 5 0 "[ .]" 1 298 1 104 THR HA 1 105 ASP HA 5.000 . 5.800 4.438 4.422 4.449 . 0 0 "[ .]" 1 299 1 72 ILE HA 1 73 ARG HA 5.000 . 5.800 4.432 4.394 4.498 . 0 0 "[ .]" 1 300 1 58 THR HA 1 59 VAL HA 5.000 . 5.800 4.490 4.465 4.536 . 0 0 "[ .]" 1 301 1 57 VAL HA 1 58 THR HA 5.000 . 5.800 4.530 4.512 4.549 . 0 0 "[ .]" 1 302 1 9 VAL HA 1 100 THR HA 5.000 . 5.800 3.531 3.403 3.698 . 0 0 "[ .]" 1 303 1 13 LEU HA 1 106 THR HB 3.000 . 3.500 3.652 3.617 3.683 0.183 2 0 "[ .]" 1 304 1 66 SER HA 1 91 THR HB 5.000 . 5.800 3.816 1.788 4.910 0.112 5 0 "[ .]" 1 305 1 12 ASP HA 1 56 TYR HB3 5.000 . 5.800 4.251 3.448 4.956 . 0 0 "[ .]" 1 306 1 12 ASP HA 1 56 TYR HB2 5.000 . 5.800 4.149 3.540 4.851 . 0 0 "[ .]" 1 307 1 68 GLU HA 1 69 TYR QB 5.000 . 5.800 3.986 3.924 4.076 . 0 0 "[ .]" 1 308 1 68 GLU HA 1 89 GLU QG 5.000 . 5.800 5.192 4.955 5.460 . 0 0 "[ .]" 1 309 1 68 GLU HA 1 89 GLU QB 5.000 . 5.800 3.345 3.117 3.665 . 0 0 "[ .]" 1 310 1 58 THR HA 1 59 VAL HB 5.000 . 5.800 5.155 5.082 5.312 . 0 0 "[ .]" 1 311 1 68 GLU QB 1 89 GLU HA 5.000 . 5.800 4.697 4.558 4.852 . 0 0 "[ .]" 1 312 1 72 ILE QG 1 82 TRP HE1 2.600 . 3.000 3.486 3.419 3.599 0.599 4 2 "[ +-]" 1 313 1 72 ILE MG 1 82 TRP HE1 3.600 . 4.400 2.831 2.613 3.000 . 0 0 "[ .]" 1 314 1 72 ILE MD 1 82 TRP HE1 3.600 . 4.400 2.901 2.814 2.981 . 0 0 "[ .]" 1 315 1 80 VAL HB 1 82 TRP HE1 3.000 . 3.500 2.801 1.968 3.918 0.418 4 0 "[ .]" 1 316 1 80 VAL MG1 1 82 TRP HE1 2.400 . 2.700 1.969 1.619 2.182 0.281 4 0 "[ .]" 1 317 1 80 VAL MG2 1 82 TRP HE1 2.600 . 3.000 2.291 1.894 2.669 0.006 3 0 "[ .]" 1 318 1 28 SER H 1 35 TRP HE1 5.000 . 5.800 4.268 4.074 4.628 . 0 0 "[ .]" 1 319 1 28 SER HA 1 35 TRP HE1 3.000 . 3.500 2.482 2.293 2.711 . 0 0 "[ .]" 1 320 1 29 ILE HA 1 35 TRP HE1 5.000 . 5.800 5.894 5.816 6.065 0.265 2 0 "[ .]" 1 321 1 83 GLU HA 1 107 TRP HE1 5.000 . 5.800 5.956 5.815 6.084 0.284 4 0 "[ .]" 1 322 1 36 GLU HA 1 38 SER H 5.000 . 5.800 3.338 3.269 3.467 . 0 0 "[ .]" 1 323 1 21 GLU HA 1 76 SER H 5.000 . 5.800 4.874 4.201 5.727 . 0 0 "[ .]" 1 324 1 45 ALA HA 1 47 LYS H 5.000 . 5.800 4.005 3.206 5.049 . 0 0 "[ .]" 1 325 1 44 SER HA 1 46 ASP H 5.000 . 5.800 6.016 5.651 6.476 0.676 4 1 "[ +.]" 1 326 1 14 THR HB 1 107 TRP H 3.600 . 4.400 3.450 2.846 3.851 . 0 0 "[ .]" 1 327 1 44 SER H 1 57 VAL HB 5.000 . 5.800 3.858 3.748 3.975 . 0 0 "[ .]" 1 328 1 44 SER H 1 57 VAL MG1 5.000 . 5.800 4.709 4.539 5.165 . 0 0 "[ .]" 1 329 1 44 SER H 1 57 VAL MG2 5.000 . 5.800 4.989 4.697 5.225 . 0 0 "[ .]" 1 330 1 43 LEU HG 1 58 THR H 5.000 . 5.800 5.257 5.124 5.403 . 0 0 "[ .]" 1 331 1 36 GLU HB3 1 38 SER H 3.000 . 3.500 3.616 3.595 3.648 0.148 4 0 "[ .]" 1 332 1 36 GLU HB2 1 38 SER H 3.600 . 4.400 4.464 4.422 4.485 0.085 4 0 "[ .]" 1 333 1 36 GLU QG 1 38 SER H 2.400 . 2.700 2.070 1.926 2.141 . 0 0 "[ .]" 1 334 1 23 ILE MD 1 55 TRP HE1 3.000 . 3.500 3.331 2.886 3.610 0.110 1 0 "[ .]" 1 335 1 13 LEU QD 1 15 ALA H 5.000 . 5.800 3.408 3.223 3.813 . 0 0 "[ .]" 1 336 1 13 LEU QD 1 105 ASP H 3.600 . 4.400 4.347 4.141 4.589 0.189 2 0 "[ .]" 1 337 1 23 ILE MD 1 74 ILE H 3.600 . 4.400 4.748 4.534 4.866 0.466 3 0 "[ .]" 1 338 1 28 SER H 1 32 LEU QD 3.000 . 3.500 3.745 3.623 3.952 0.452 2 0 "[ .]" 1 339 1 9 VAL MG1 1 102 THR H 3.600 . 4.400 3.434 3.259 3.702 . 0 0 "[ .]" 1 340 1 13 LEU QD 1 107 TRP H 3.600 . 4.400 2.147 1.834 2.694 0.066 2 0 "[ .]" 1 341 1 11 PHE QD 1 58 THR HA 3.600 . 4.400 3.503 3.382 3.691 . 0 0 "[ .]" 1 342 1 22 ASN HA 1 24 TYR QD 3.600 . 4.400 4.711 4.614 4.864 0.464 4 0 "[ .]" 1 343 1 29 ILE HA 1 35 TRP HD1 5.000 . 5.800 6.171 5.899 6.382 0.582 5 1 "[ +]" 1 344 1 23 ILE HA 1 24 TYR QD 3.000 . 3.500 3.556 2.782 3.844 0.344 4 0 "[ .]" 1 345 1 37 THR HA 1 39 ASP H 3.600 . 4.400 3.339 3.268 3.398 . 0 0 "[ .]" 1 346 1 28 SER HA 1 35 TRP HD1 2.400 . 2.700 3.269 2.782 3.450 0.750 4 4 "[* -+*]" 1 347 1 28 SER QB 1 35 TRP HD1 3.600 . 4.400 3.977 3.595 4.146 . 0 0 "[ .]" 1 348 1 27 GLY QA 1 69 TYR QD 3.600 . 4.400 3.575 3.314 4.060 . 0 0 "[ .]" 1 349 1 90 TYR QD 1 92 VAL HA 2.600 . 3.000 2.901 2.398 3.143 0.143 5 0 "[ .]" 1 350 1 24 TYR QD 1 25 LEU HA 3.600 . 4.400 4.840 4.480 5.016 0.616 4 2 "[- +.]" 1 351 1 24 TYR QD 1 41 ILE HA 2.600 . 3.000 3.447 3.386 3.585 0.585 5 1 "[ +]" 1 352 1 24 TYR QD 1 40 GLY QA 2.600 . 3.000 3.045 3.018 3.085 0.085 5 0 "[ .]" 1 353 1 24 TYR QD 1 42 ALA HA 2.400 . 2.700 2.774 2.713 2.830 0.130 1 0 "[ .]" 1 354 1 24 TYR QD 1 42 ALA MB 2.400 . 2.700 3.092 3.031 3.245 0.545 5 1 "[ +]" 1 355 1 24 TYR QD 1 74 ILE HB 2.400 . 2.700 2.610 2.134 2.941 0.241 5 0 "[ .]" 1 356 1 90 TYR QE 1 92 VAL HA 2.400 . 2.700 2.492 1.995 2.722 0.022 3 0 "[ .]" 1 357 1 90 TYR QE 1 92 VAL HB 3.600 . 4.400 4.339 3.798 4.516 0.116 1 0 "[ .]" 1 358 1 26 VAL HB 1 36 GLU H 5.000 . 5.800 4.499 4.237 4.822 . 0 0 "[ .]" 1 359 1 80 VAL HB 1 82 TRP HD1 5.000 . 5.800 2.478 1.858 4.386 0.042 1 0 "[ .]" 1 360 1 81 GLU QB 1 82 TRP HD1 5.000 . 5.800 4.940 4.478 5.394 . 0 0 "[ .]" 1 361 1 81 GLU QG 1 82 TRP HD1 3.600 . 4.400 4.704 4.615 4.828 0.428 3 0 "[ .]" 1 362 1 90 TYR QD 1 92 VAL MG1 2.600 . 3.000 3.399 3.238 3.629 0.629 5 2 "[ - +]" 1 363 1 90 TYR QD 1 92 VAL MG2 2.400 . 2.700 1.840 1.743 2.013 0.157 2 0 "[ .]" 1 364 1 90 TYR QE 1 92 VAL MG1 2.400 . 2.700 2.339 1.878 2.986 0.286 2 0 "[ .]" 1 365 1 90 TYR QE 1 92 VAL MG2 2.400 . 2.700 2.371 2.104 2.587 . 0 0 "[ .]" 1 366 1 43 LEU QB 1 56 TYR QD 5.000 . 5.800 3.208 2.988 3.397 . 0 0 "[ .]" 1 367 1 43 LEU QB 1 56 TYR QE 5.000 . 5.800 4.592 4.375 4.734 . 0 0 "[ .]" 1 368 1 12 ASP HB3 1 56 TYR HA 5.000 . 5.800 4.346 4.150 4.796 . 0 0 "[ .]" 1 369 1 22 ASN QB 1 24 TYR QD 2.600 . 3.000 2.832 2.389 3.033 0.033 5 0 "[ .]" 1 370 1 26 VAL QG 1 36 GLU H . . 3.500 1.974 1.802 2.166 0.098 2 0 "[ .]" 1 371 1 23 ILE MD 1 55 TRP HD1 2.600 . 3.000 3.450 3.249 3.592 0.592 3 3 "[* + -]" 1 372 1 13 LEU QD 1 55 TRP HD1 3.000 . 3.500 3.462 3.311 3.698 0.198 2 0 "[ .]" 1 373 1 31 GLN QE 1 32 LEU QD 5.000 . 5.800 3.436 2.753 4.261 . 0 0 "[ .]" 1 374 1 31 GLN QE 1 61 LEU QD 3.000 . 3.500 3.074 2.472 3.499 . 0 0 "[ .]" 1 375 1 26 VAL QG 1 35 TRP H 3.000 . 3.500 2.802 2.448 2.968 . 0 0 "[ .]" 1 376 1 26 VAL QG 1 35 TRP HZ2 5.000 . 5.800 5.094 4.941 5.412 . 0 0 "[ .]" 1 377 1 26 VAL QG 1 35 TRP HE3 2.600 . 3.000 3.091 2.634 3.234 0.234 3 0 "[ .]" 1 378 1 26 VAL QG 1 35 TRP HD1 5.000 . 5.800 5.064 5.012 5.143 . 0 0 "[ .]" 1 379 1 26 VAL QG 1 82 TRP HZ2 5.000 . 5.800 2.714 2.462 3.076 . 0 0 "[ .]" 1 380 1 26 VAL QG 1 82 TRP HZ3 2.400 . 2.700 2.518 2.433 2.619 . 0 0 "[ .]" 1 381 1 26 VAL QG 1 82 TRP HH2 2.400 . 2.700 2.155 1.889 2.394 0.011 5 0 "[ .]" 1 382 1 72 ILE MD 1 82 TRP HD1 5.000 . 5.800 4.101 3.987 4.331 . 0 0 "[ .]" 1 383 1 72 ILE MD 1 82 TRP HE3 5.000 . 5.800 5.124 4.975 5.545 . 0 0 "[ .]" 1 384 1 72 ILE MD 1 82 TRP HZ2 3.000 . 3.500 3.223 3.119 3.308 . 0 0 "[ .]" 1 385 1 72 ILE MD 1 82 TRP HH2 5.000 . 5.800 4.487 4.336 4.711 . 0 0 "[ .]" 1 386 1 23 ILE MD 1 107 TRP HZ2 5.000 . 5.800 4.294 3.982 4.744 . 0 0 "[ .]" 1 387 1 72 ILE MG 1 82 TRP HD1 3.000 . 3.500 2.898 2.684 3.121 . 0 0 "[ .]" 1 388 1 80 VAL MG1 1 82 TRP HD1 2.400 . 2.700 1.994 1.710 2.492 0.190 4 0 "[ .]" 1 389 1 80 VAL MG2 1 82 TRP HD1 2.600 . 3.000 3.479 3.410 3.575 0.575 2 2 "[ + -.]" 1 390 1 23 ILE MD 1 107 TRP HZ3 3.600 . 4.400 4.036 2.023 4.595 0.195 3 0 "[ .]" 1 391 1 11 PHE QD 1 103 VAL MG1 2.400 . 2.700 1.846 1.838 1.853 0.062 3 0 "[ .]" 1 392 1 11 PHE QD 1 103 VAL MG2 2.400 . 2.700 2.733 2.686 2.791 0.091 5 0 "[ .]" 1 393 1 90 TYR QD 1 103 VAL MG2 2.400 . 2.700 2.967 2.933 2.992 0.292 4 0 "[ .]" 1 394 1 9 VAL MG1 1 11 PHE QD 5.000 . 5.800 4.355 4.263 4.426 . 0 0 "[ .]" 1 395 1 11 PHE QD 1 32 LEU QD 5.000 . 5.800 5.118 4.790 5.358 . 0 0 "[ .]" 1 396 1 9 VAL MG1 1 90 TYR QD 2.400 . 2.700 2.761 2.720 2.791 0.091 1 0 "[ .]" 1 397 1 32 LEU QD 1 69 TYR QD 5.000 . 5.800 3.749 3.271 4.279 . 0 0 "[ .]" 1 398 1 32 LEU QD 1 69 TYR QE 3.600 . 4.400 3.027 2.476 3.518 . 0 0 "[ .]" 1 399 1 11 PHE QD 1 13 LEU QD 5.000 . 5.800 5.962 5.663 6.171 0.371 2 0 "[ .]" 1 400 1 72 ILE MD 1 82 TRP HZ3 5.000 . 5.800 5.239 5.068 5.594 . 0 0 "[ .]" 1 401 1 61 LEU QD 1 69 TYR QD 5.000 . 5.800 5.108 4.106 5.531 . 0 0 "[ .]" 1 402 1 61 LEU QD 1 69 TYR QE 5.000 . 5.800 3.644 2.532 4.079 . 0 0 "[ .]" 1 403 1 11 PHE QD 1 41 ILE MG 5.000 . 5.800 3.452 3.024 4.234 . 0 0 "[ .]" 1 404 1 11 PHE QD 1 41 ILE MD 5.000 . 5.800 3.552 2.943 4.312 . 0 0 "[ .]" 1 405 1 90 TYR QE 1 103 VAL MG1 3.000 . 3.500 3.677 3.635 3.754 0.254 2 0 "[ .]" 1 406 1 90 TYR QE 1 103 VAL MG2 2.400 . 2.700 2.537 2.337 2.709 0.009 2 0 "[ .]" 1 407 1 11 PHE QE 1 103 VAL MG1 3.000 . 3.500 2.458 2.286 2.603 . 0 0 "[ .]" 1 408 1 11 PHE QE 1 103 VAL MG2 5.000 . 5.800 2.478 2.413 2.519 . 0 0 "[ .]" 1 409 1 11 PHE HZ 1 103 VAL MG2 2.600 . 3.000 3.314 3.238 3.372 0.372 4 0 "[ .]" 1 410 1 11 PHE QE 1 25 LEU QD 5.000 . 5.800 3.224 2.697 3.746 . 0 0 "[ .]" 1 411 1 22 ASN QD 1 25 LEU QD 5.000 . 5.800 5.964 5.850 6.129 0.329 2 0 "[ .]" 1 412 1 9 VAL MG1 1 90 TYR QE 2.400 . 2.700 1.778 1.758 1.812 0.142 1 0 "[ .]" 1 413 1 9 VAL MG1 1 11 PHE HZ 5.000 . 5.800 4.003 3.697 4.168 . 0 0 "[ .]" 1 414 1 9 VAL MG1 1 11 PHE QE 5.000 . 5.800 3.626 3.442 3.737 . 0 0 "[ .]" 1 415 1 11 PHE HZ 1 32 LEU QD 5.000 . 5.800 3.721 3.473 3.935 . 0 0 "[ .]" 1 416 1 11 PHE QE 1 32 LEU QD 5.000 . 5.800 3.830 3.579 4.023 . 0 0 "[ .]" 1 417 1 29 ILE H 1 32 LEU QD 5.000 . 5.800 3.538 3.116 3.710 . 0 0 "[ .]" 1 418 1 29 ILE H 1 61 LEU QD 3.000 . 3.500 4.118 3.842 4.276 0.776 3 4 [**+-.] 1 419 1 11 PHE QE 1 41 ILE MG 5.000 . 5.800 2.536 2.065 2.971 . 0 0 "[ .]" 1 420 1 11 PHE QE 1 41 ILE MD 2.400 . 2.700 2.430 2.078 2.716 0.016 4 0 "[ .]" 1 421 1 11 PHE HZ 1 41 ILE MG 2.400 . 2.700 2.894 2.797 2.965 0.265 3 0 "[ .]" 1 422 1 11 PHE HZ 1 41 ILE MD 2.400 . 2.700 2.177 1.896 2.572 0.004 1 0 "[ .]" 1 423 1 11 PHE QD 1 43 LEU QB 5.000 . 5.800 5.860 5.753 5.920 0.120 1 0 "[ .]" 1 424 1 9 VAL HB 1 11 PHE QD 5.000 . 5.800 3.953 3.872 4.037 . 0 0 "[ .]" 1 425 1 23 ILE MD 1 73 ARG HA 3.000 . 3.500 3.528 3.368 3.728 0.228 4 0 "[ .]" 1 426 1 23 ILE MD 1 54 LEU QD 5.000 . 5.800 5.665 5.418 5.825 0.025 5 0 "[ .]" 1 427 1 72 ILE MG 1 82 TRP HA 2.400 . 2.700 2.049 1.863 2.297 0.037 4 0 "[ .]" 1 428 1 13 LEU QD 1 43 LEU QD 3.000 . 3.500 2.942 2.667 3.237 . 0 0 "[ .]" 1 429 1 11 PHE QB 1 25 LEU QD 2.600 . 3.000 2.731 2.171 3.090 0.090 2 0 "[ .]" 1 430 1 13 LEU QD 1 55 TRP QB 5.000 . 5.800 3.067 2.511 3.472 . 0 0 "[ .]" 1 431 1 13 LEU QD 1 14 THR HA 2.600 . 3.000 3.398 3.307 3.494 0.494 3 0 "[ .]" 1 432 1 61 LEU QD 1 92 VAL MG1 3.000 . 3.500 3.687 3.609 3.787 0.287 4 0 "[ .]" 1 433 1 29 ILE QG 1 32 LEU QD 3.600 . 4.400 2.812 1.886 4.304 0.014 3 0 "[ .]" 1 434 1 26 VAL HA 1 32 LEU QD 3.600 . 4.400 3.156 3.040 3.286 . 0 0 "[ .]" 1 435 1 45 ALA MB 1 48 TYR QB 3.600 . 4.400 2.383 1.557 4.898 0.498 5 0 "[ .]" 1 436 1 26 VAL HB 1 37 THR HA 3.600 . 4.400 2.927 2.376 3.235 . 0 0 "[ .]" 1 437 1 26 VAL QG 1 37 THR HA 2.600 . 3.000 1.786 1.698 1.975 0.202 1 0 "[ .]" 1 438 1 26 VAL HB 1 40 GLY H 5.000 . 5.800 4.993 4.884 5.192 . 0 0 "[ .]" 1 439 1 26 VAL QG 1 40 GLY H 5.000 . 5.800 3.732 3.617 3.928 . 0 0 "[ .]" 1 440 1 37 THR HA 1 40 GLY H 3.600 . 4.400 3.109 2.788 3.462 . 0 0 "[ .]" 1 441 1 33 GLY H 1 37 THR HA 5.000 . 5.800 6.311 6.114 6.527 0.727 2 3 "[-+ *.]" 1 442 1 37 THR HA 1 40 GLY QA 3.000 . 3.500 3.106 2.727 3.381 . 0 0 "[ .]" 1 443 1 26 VAL HA 1 37 THR HA 5.000 . 5.800 3.981 3.429 4.459 . 0 0 "[ .]" 1 444 1 36 GLU HA 1 37 THR HA 3.600 . 4.400 4.509 4.444 4.545 0.145 5 0 "[ .]" 1 445 1 29 ILE MD 1 31 GLN HB3 5.000 . 5.800 4.981 4.619 5.275 . 0 0 "[ .]" 1 446 1 29 ILE MD 1 31 GLN HB2 5.000 . 5.800 5.485 5.345 5.671 . 0 0 "[ .]" 1 447 1 24 TYR QB 1 72 ILE MD 3.000 . 3.500 2.329 1.755 3.853 0.353 5 0 "[ .]" 1 448 1 61 LEU HA 1 62 PRO QD 5.000 . 5.800 1.948 1.875 2.003 0.025 1 0 "[ .]" 1 449 1 61 LEU QD 1 62 PRO QD 2.600 . 3.000 2.806 2.427 3.168 0.168 4 0 "[ .]" 1 450 1 37 THR HA 1 72 ILE MD 3.600 . 4.400 2.761 2.561 2.853 . 0 0 "[ .]" 1 451 1 74 ILE MD 1 79 SER QB 2.600 . 3.000 3.400 3.197 3.528 0.528 5 2 "[ -+]" 1 452 1 45 ALA MB 1 52 ASP HA 2.600 . 3.000 1.992 1.695 2.630 0.205 3 0 "[ .]" 1 453 1 12 ASP HA 1 57 VAL MG1 2.600 . 3.000 3.142 3.066 3.194 0.194 2 0 "[ .]" 1 454 1 24 TYR HA 1 43 LEU QD 2.600 . 3.000 2.061 1.873 2.432 0.027 5 0 "[ .]" 1 455 1 8 ALA MB 1 100 THR HA 3.000 . 3.500 3.447 3.267 3.592 0.092 5 0 "[ .]" 1 456 1 7 VAL MG1 1 100 THR HA . . 2.700 2.667 2.308 2.795 0.095 4 0 "[ .]" 1 457 1 23 ILE MD 1 71 PHE QE 5.000 . 5.800 3.113 2.951 3.182 . 0 0 "[ .]" 1 458 1 23 ILE MD 1 71 PHE HZ 5.000 . 5.800 3.323 2.904 3.877 . 0 0 "[ .]" 1 459 1 11 PHE QE 1 59 VAL HB 2.600 . 3.000 3.037 3.020 3.083 0.083 4 0 "[ .]" 1 460 1 11 PHE QE 1 59 VAL QG 2.600 . 3.000 2.583 2.281 2.846 . 0 0 "[ .]" 1 461 1 9 VAL HB 1 11 PHE QE 2.600 . 3.000 2.935 2.832 2.994 . 0 0 "[ .]" 1 462 1 9 VAL MG2 1 11 PHE QE 2.600 . 3.000 3.117 3.071 3.146 0.146 2 0 "[ .]" 1 463 1 12 ASP H 1 12 ASP HB3 3.000 . 3.500 3.647 3.597 3.700 0.200 5 0 "[ .]" 1 464 1 12 ASP H 1 12 ASP HB2 3.600 . 4.400 2.585 2.463 2.711 . 0 0 "[ .]" 1 465 1 19 TYR H 1 19 TYR HB3 3.000 . 3.500 3.429 2.849 3.743 0.243 2 0 "[ .]" 1 466 1 19 TYR H 1 19 TYR HB2 3.000 . 3.500 2.524 2.017 2.860 . 0 0 "[ .]" 1 467 1 21 GLU H 1 21 GLU HB2 3.600 . 4.400 3.891 3.623 4.115 . 0 0 "[ .]" 1 468 1 31 GLN HA 1 31 GLN HB3 2.600 . 3.000 2.999 2.986 3.011 0.011 2 0 "[ .]" 1 469 1 31 GLN HA 1 31 GLN HB2 3.000 . 3.500 2.676 2.650 2.695 . 0 0 "[ .]" 1 470 1 31 GLN H 1 31 GLN HB3 3.000 . 3.500 2.862 2.807 2.906 . 0 0 "[ .]" 1 471 1 31 GLN H 1 31 GLN HB2 3.000 . 3.500 2.433 2.279 2.544 . 0 0 "[ .]" 1 472 1 36 GLU HA 1 36 GLU HB3 2.600 . 3.000 3.033 3.028 3.044 0.044 2 0 "[ .]" 1 473 1 36 GLU HA 1 36 GLU HB2 3.000 . 3.500 2.546 2.507 2.571 . 0 0 "[ .]" 1 474 1 36 GLU H 1 36 GLU HB3 3.000 . 3.500 3.187 2.938 3.306 . 0 0 "[ .]" 1 475 1 36 GLU H 1 36 GLU HB2 3.000 . 3.500 3.530 3.495 3.569 0.069 1 0 "[ .]" 1 476 1 44 SER HA 1 44 SER HB3 3.000 . 3.500 2.926 2.885 2.954 . 0 0 "[ .]" 1 477 1 44 SER HA 1 44 SER HB2 3.000 . 3.500 2.718 2.671 2.758 . 0 0 "[ .]" 1 478 1 44 SER H 1 44 SER HB3 3.000 . 3.500 3.180 3.087 3.322 . 0 0 "[ .]" 1 479 1 44 SER H 1 44 SER HB2 3.000 . 3.500 2.873 2.703 2.990 . 0 0 "[ .]" 1 480 1 56 TYR HA 1 56 TYR HB3 3.000 . 3.500 2.476 2.395 2.564 . 0 0 "[ .]" 1 481 1 56 TYR H 1 56 TYR HB2 3.600 . 4.400 3.828 3.740 3.988 . 0 0 "[ .]" 1 482 1 77 ASP HA 1 77 ASP HB3 2.400 . 2.700 2.275 2.265 2.279 . 0 0 "[ .]" 1 483 1 77 ASP HA 1 77 ASP HB2 2.400 . 2.700 2.730 2.729 2.731 0.031 3 0 "[ .]" 1 484 1 77 ASP H 1 77 ASP HB3 3.600 . 4.400 3.393 3.313 3.556 . 0 0 "[ .]" 1 485 1 77 ASP H 1 77 ASP HB2 2.600 . 3.000 3.394 3.385 3.424 0.424 2 0 "[ .]" 1 486 1 9 VAL MG1 1 101 ALA H 3.600 . 4.400 2.108 1.980 2.179 . 0 0 "[ .]" 1 487 1 9 VAL MG2 1 101 ALA H 3.000 . 3.500 3.361 3.138 3.503 0.003 4 0 "[ .]" 1 488 1 54 LEU QD 1 55 TRP HD1 3.000 . 3.500 3.741 3.468 4.043 0.543 1 1 "[+ .]" 1 489 1 15 ALA MB 1 55 TRP HD1 2.400 . 2.700 2.860 2.747 3.115 0.415 2 0 "[ .]" 1 490 1 15 ALA MB 1 107 TRP HD1 2.400 . 2.700 3.048 2.755 3.611 0.911 2 1 "[ + .]" 1 491 1 54 LEU HA 1 55 TRP HD1 5.000 . 5.800 2.627 2.030 2.906 . 0 0 "[ .]" 1 492 1 14 THR HA 1 55 TRP HD1 3.000 . 3.500 3.300 2.926 3.625 0.125 5 0 "[ .]" 1 493 1 18 THR HA 1 51 SER H 5.000 . 5.800 6.122 5.848 6.665 0.865 3 1 "[ + .]" 1 494 1 22 ASN HA 1 55 TRP HE3 3.000 . 3.500 3.398 3.059 3.683 0.183 2 0 "[ .]" 1 495 1 22 ASN HA 1 55 TRP HZ3 5.000 . 5.800 1.963 1.773 2.537 0.127 5 0 "[ .]" 1 496 1 22 ASN HA 1 55 TRP HH2 5.000 . 5.800 3.622 2.426 4.060 . 0 0 "[ .]" 1 497 1 22 ASN HA 1 55 TRP HZ2 5.000 . 5.800 5.457 3.449 6.012 0.212 5 0 "[ .]" 1 498 1 71 PHE QE 1 72 ILE HA 5.000 . 5.800 3.824 2.967 4.127 . 0 0 "[ .]" 1 499 1 71 PHE QD 1 72 ILE HA 5.000 . 5.800 2.910 2.736 3.206 . 0 0 "[ .]" 1 500 1 71 PHE HZ 1 72 ILE HA 5.000 . 5.800 5.718 3.892 6.319 0.519 3 1 "[ + .]" 1 501 1 72 ILE HA 1 82 TRP HD1 5.000 . 5.800 3.308 2.802 3.786 . 0 0 "[ .]" 1 502 1 23 ILE H 1 55 TRP HZ3 2.600 . 3.000 2.224 1.978 2.635 . 0 0 "[ .]" 1 503 1 23 ILE H 1 55 TRP HH2 3.600 . 4.400 4.344 4.242 4.438 0.038 3 0 "[ .]" 1 504 1 23 ILE H 1 55 TRP HZ2 5.000 . 5.800 5.627 5.158 5.789 . 0 0 "[ .]" 1 505 1 107 TRP HD1 1 108 ARG H 3.600 . 4.400 4.267 3.096 4.612 0.212 3 0 "[ .]" 1 506 1 23 ILE MD 1 107 TRP HE3 3.000 . 3.500 3.586 2.750 3.848 0.348 1 0 "[ .]" 1 507 1 23 ILE MD 1 71 PHE QD 5.000 . 5.800 4.563 4.350 4.700 . 0 0 "[ .]" 1 508 1 23 ILE MD 1 107 TRP HH2 5.000 . 5.800 4.440 3.390 4.834 . 0 0 "[ .]" 1 509 1 23 ILE MD 1 55 TRP HH2 5.000 . 5.800 4.486 3.942 4.814 . 0 0 "[ .]" 1 510 1 23 ILE MD 1 55 TRP HZ2 5.000 . 5.800 3.763 3.098 4.093 . 0 0 "[ .]" 1 511 1 74 ILE MD 1 80 VAL H 5.000 . 5.800 3.048 2.614 3.903 . 0 0 "[ .]" 1 512 1 7 VAL MG1 1 100 THR H 3.600 . 4.400 4.191 3.939 4.554 0.154 2 0 "[ .]" 1 513 1 36 GLU HB3 1 39 ASP H 3.600 . 4.400 3.825 3.706 3.869 . 0 0 "[ .]" 1 514 1 36 GLU HB2 1 39 ASP H 5.000 . 5.800 5.434 5.333 5.485 . 0 0 "[ .]" 1 515 1 36 GLU QG 1 39 ASP H 3.000 . 3.500 3.554 3.538 3.560 0.060 4 0 "[ .]" 1 516 1 14 THR H 1 106 THR MG 3.000 . 3.500 3.562 3.545 3.579 0.079 5 0 "[ .]" 1 517 1 13 LEU QD 1 107 TRP HH2 2.400 . 2.700 3.101 2.936 3.202 0.502 2 1 "[ + .]" 1 518 1 13 LEU QD 1 107 TRP HE3 3.000 . 3.500 1.850 1.718 1.973 0.182 4 0 "[ .]" 1 519 1 25 LEU QD 1 69 TYR QD 3.000 . 3.500 1.992 1.856 2.378 0.044 5 0 "[ .]" 1 520 1 54 LEU QD 1 56 TYR QD 2.600 . 3.000 3.365 3.090 3.562 0.562 5 1 "[ +]" 1 521 1 54 LEU QD 1 56 TYR QE 5.000 . 5.800 4.356 4.017 4.665 . 0 0 "[ .]" 1 522 1 23 ILE HA 1 72 ILE QG 3.600 . 4.400 4.349 4.142 4.663 0.263 4 0 "[ .]" 1 523 1 44 SER HB3 1 52 ASP HA 3.600 . 4.400 4.847 4.717 5.165 0.765 5 1 "[ +]" 1 524 1 7 VAL MG2 1 100 THR HA 5.000 . 5.800 4.519 4.010 4.818 . 0 0 "[ .]" 1 525 1 26 VAL HA 1 32 LEU QB 5.000 . 5.800 5.074 4.722 5.853 0.053 2 0 "[ .]" 1 526 1 12 ASP HB3 1 104 THR HA 5.000 . 5.800 4.142 3.808 4.401 . 0 0 "[ .]" 1 527 1 12 ASP HB2 1 104 THR HA 5.000 . 5.800 2.780 2.308 3.282 . 0 0 "[ .]" 1 528 1 105 ASP HA 1 106 THR MG 3.000 . 3.500 2.950 2.886 3.028 . 0 0 "[ .]" 1 529 1 71 PHE HA 1 72 ILE QG 3.000 . 3.500 3.919 3.826 3.964 0.464 1 0 "[ .]" 1 530 1 13 LEU QD 1 107 TRP HA 3.000 . 3.500 3.105 2.952 3.379 . 0 0 "[ .]" 1 531 1 26 VAL QG 1 35 TRP HA 3.000 . 3.500 2.706 1.951 2.914 . 0 0 "[ .]" 1 532 1 10 THR HA 1 11 PHE QD 2.600 . 3.000 3.047 2.932 3.113 0.113 2 0 "[ .]" 1 533 1 55 TRP HA 1 56 TYR QD 3.600 . 4.400 3.583 3.348 3.858 . 0 0 "[ .]" 1 534 1 35 TRP HH2 1 68 GLU HA 5.000 . 5.800 5.850 5.790 5.951 0.151 1 0 "[ .]" 1 535 1 35 TRP HH2 1 69 TYR HA 5.000 . 5.800 5.661 5.023 5.873 0.073 1 0 "[ .]" 1 536 1 35 TRP HZ2 1 68 GLU HA 3.600 . 4.400 4.678 4.557 4.832 0.432 1 0 "[ .]" 1 537 1 35 TRP HZ2 1 69 TYR HA 5.000 . 5.800 5.636 4.867 5.874 0.074 2 0 "[ .]" 1 538 1 66 SER HA 1 69 TYR QD 5.000 . 5.800 6.123 5.985 6.233 0.433 3 0 "[ .]" 1 539 1 29 ILE HA 1 33 GLY H 5.000 . 5.800 6.111 5.852 6.490 0.690 5 1 "[ +]" 1 540 1 47 LYS QE 1 56 TYR QD 2.600 . 3.000 2.726 1.898 3.172 0.172 4 0 "[ .]" 1 541 1 47 LYS QE 1 56 TYR QE 2.400 . 2.700 2.505 1.867 2.768 0.068 3 0 "[ .]" 1 542 1 47 LYS QG 1 56 TYR QD 3.600 . 4.400 4.378 3.948 4.612 0.212 5 0 "[ .]" 1 543 1 47 LYS QG 1 56 TYR QE 3.000 . 3.500 3.559 3.191 3.800 0.300 5 0 "[ .]" 1 544 1 47 LYS QB 1 56 TYR QD 5.000 . 5.800 5.766 5.379 5.929 0.129 5 0 "[ .]" 1 545 1 47 LYS QB 1 56 TYR QE 5.000 . 5.800 5.202 4.836 5.770 . 0 0 "[ .]" 1 546 1 8 ALA H 1 9 VAL MG2 3.600 . 4.400 4.269 4.136 4.434 0.034 5 0 "[ .]" 1 547 1 8 ALA H 1 100 THR MG 3.600 . 4.400 2.035 1.870 2.315 0.030 4 0 "[ .]" 1 548 1 43 LEU QD 1 56 TYR HA 5.000 . 5.800 3.326 2.588 4.355 . 0 0 "[ .]" 1 549 1 26 VAL HA 1 35 TRP H 5.000 . 5.800 5.446 4.724 5.835 0.035 5 0 "[ .]" 1 550 1 13 LEU QD 1 107 TRP HD1 5.000 . 5.800 4.158 3.994 4.455 . 0 0 "[ .]" 1 551 1 44 SER H 1 58 THR H 5.000 . 5.800 6.005 5.896 6.073 0.273 2 0 "[ .]" 1 552 1 41 ILE MG 1 42 ALA H 5.000 . 5.800 3.635 3.410 3.985 . 0 0 "[ .]" 1 553 1 103 VAL HB 1 104 THR H 5.000 . 5.800 4.303 4.263 4.320 . 0 0 "[ .]" 1 554 1 17 THR H 1 55 TRP HE1 5.000 . 5.800 3.812 3.414 4.107 . 0 0 "[ .]" 1 555 1 16 THR HA 1 55 TRP HE1 3.000 . 3.500 3.008 2.578 3.373 . 0 0 "[ .]" 1 556 1 16 THR MG 1 55 TRP HE1 2.400 . 2.700 3.546 3.302 3.749 1.049 3 5 [**+-*] 1 557 1 48 TYR QD 1 55 TRP HE1 5.000 . 5.800 5.707 5.480 5.940 0.140 5 0 "[ .]" 1 558 1 48 TYR QE 1 55 TRP HE1 5.000 . 5.800 5.441 4.629 6.043 0.243 3 0 "[ .]" 1 559 1 55 TRP H 1 55 TRP HZ2 5.000 . 5.800 5.787 5.415 5.965 0.165 2 0 "[ .]" 1 560 1 23 ILE MG 1 71 PHE QD 5.000 . 5.800 4.130 1.973 4.799 . 0 0 "[ .]" 1 561 1 24 TYR QD 1 41 ILE MD 5.000 . 5.800 5.501 5.176 5.862 0.062 4 0 "[ .]" 1 562 1 24 TYR QD 1 41 ILE MG 5.000 . 5.800 4.603 4.349 4.765 . 0 0 "[ .]" 1 563 1 24 TYR QD 1 72 ILE QG 5.000 . 5.800 3.445 3.150 3.631 . 0 0 "[ .]" 1 564 1 24 TYR QD 1 72 ILE MG 5.000 . 5.800 5.135 4.999 5.228 . 0 0 "[ .]" 1 565 1 24 TYR QD 1 74 ILE MG 5.000 . 5.800 3.474 2.857 4.186 . 0 0 "[ .]" 1 566 1 27 GLY QA 1 35 TRP HZ3 5.000 . 5.800 5.503 3.799 6.220 0.420 5 0 "[ .]" 1 567 1 29 ILE QG 1 67 PHE QD 2.400 . 2.700 2.433 1.983 2.735 0.035 5 0 "[ .]" 1 568 1 29 ILE MG 1 67 PHE QD 2.400 . 2.700 2.354 1.735 3.260 0.560 2 1 "[ + .]" 1 569 1 29 ILE MD 1 67 PHE QD 2.400 . 2.700 2.314 1.982 2.727 0.027 3 0 "[ .]" 1 570 1 35 TRP HH2 1 68 GLU QB 5.000 . 5.800 3.229 3.113 3.342 . 0 0 "[ .]" 1 571 1 47 LYS QD 1 56 TYR QD 5.000 . 5.800 4.591 3.068 5.322 . 0 0 "[ .]" 1 572 1 47 LYS QD 1 56 TYR QE 5.000 . 5.800 4.137 2.628 4.847 . 0 0 "[ .]" 1 573 1 35 TRP HA 1 82 TRP HZ3 5.000 . 5.800 2.025 1.858 2.203 0.042 4 0 "[ .]" 1 574 1 35 TRP QB 1 82 TRP HZ3 5.000 . 5.800 3.573 3.011 3.821 . 0 0 "[ .]" 1 575 1 35 TRP HA 1 82 TRP HH2 3.600 . 4.400 2.129 1.820 2.880 0.080 4 0 "[ .]" 1 576 1 35 TRP QB 1 82 TRP HH2 3.000 . 3.500 3.835 3.683 3.975 0.475 5 0 "[ .]" 1 577 1 6 ALA MB 1 60 THR MG 2.400 . 2.700 2.634 2.410 2.709 0.009 5 0 "[ .]" 1 578 1 7 VAL HA 1 92 VAL MG1 3.600 . 4.400 3.675 3.300 4.112 . 0 0 "[ .]" 1 579 1 7 VAL HA 1 92 VAL MG2 3.600 . 4.400 4.613 4.295 4.722 0.322 2 0 "[ .]" 1 580 1 7 VAL HB 1 92 VAL MG1 2.600 . 3.000 3.055 2.381 3.334 0.334 1 0 "[ .]" 1 581 1 7 VAL MG1 1 90 TYR QE 3.000 . 3.500 2.794 2.489 3.135 . 0 0 "[ .]" 1 582 1 7 VAL MG1 1 92 VAL MG1 2.600 . 3.000 1.986 1.737 2.891 0.163 4 0 "[ .]" 1 583 1 7 VAL MG1 1 92 VAL MG2 2.400 . 2.700 2.084 2.023 2.188 . 0 0 "[ .]" 1 584 1 7 VAL MG1 1 61 LEU QB 2.600 . 3.000 3.129 3.067 3.246 0.246 1 0 "[ .]" 1 585 1 7 VAL MG1 1 101 ALA H 2.600 . 3.000 3.260 3.115 3.395 0.395 1 0 "[ .]" 1 586 1 8 ALA MB 1 58 THR MG 2.600 . 3.000 3.075 3.032 3.095 0.095 4 0 "[ .]" 1 587 1 8 ALA MB 1 60 THR MG 3.600 . 4.400 2.197 1.893 2.456 0.007 2 0 "[ .]" 1 588 1 9 VAL H 1 61 LEU H 5.000 . 5.800 4.741 4.593 4.857 . 0 0 "[ .]" 1 589 1 29 ILE MD 1 61 LEU QD 5.000 . 5.800 2.022 1.558 2.920 0.342 1 0 "[ .]" 1 590 1 37 THR MG 1 82 TRP HD1 3.000 . 3.500 3.757 3.681 3.876 0.376 2 0 "[ .]" 1 591 1 37 THR MG 1 82 TRP HZ2 2.600 . 3.000 1.697 1.684 1.725 0.216 2 0 "[ .]" 1 592 1 67 PHE HA 1 67 PHE QD 5.000 . 5.800 2.310 1.847 3.380 0.053 3 0 "[ .]" 1 593 1 67 PHE QB 1 67 PHE QD 5.000 . 5.800 2.240 2.177 2.375 . 0 0 "[ .]" 1 594 1 90 TYR H 1 90 TYR QD 3.000 . 3.500 4.062 3.947 4.244 0.744 5 3 "[ -*+]" 1 595 1 67 PHE HA 1 69 TYR QD 5.000 . 5.800 5.031 4.705 5.501 . 0 0 "[ .]" 1 596 1 67 PHE QB 1 69 TYR QD 5.000 . 5.800 3.398 2.918 4.080 . 0 0 "[ .]" 1 597 1 40 GLY H 1 41 ILE HA 5.000 . 5.800 4.757 4.722 4.789 . 0 0 "[ .]" 1 598 1 40 GLY H 1 41 ILE QG 5.000 . 5.800 5.032 4.756 5.344 . 0 0 "[ .]" 1 599 1 25 LEU H 1 41 ILE HA 5.000 . 5.800 4.111 3.749 4.635 . 0 0 "[ .]" 1 600 1 16 THR H 1 23 ILE MD 5.000 . 5.800 4.195 3.269 5.038 . 0 0 "[ .]" 1 601 1 83 GLU HA 1 107 TRP HZ2 3.600 . 4.400 4.382 4.173 4.685 0.285 2 0 "[ .]" 1 602 1 83 GLU QB 1 107 TRP HZ2 3.600 . 4.400 1.887 1.787 2.020 0.113 3 0 "[ .]" 1 603 1 81 GLU QB 1 107 TRP HZ2 3.600 . 4.400 4.564 4.426 4.689 0.289 1 0 "[ .]" 1 604 1 81 GLU QG 1 107 TRP HZ2 3.000 . 3.500 3.484 3.273 3.679 0.179 4 0 "[ .]" 1 605 1 32 LEU QD 1 41 ILE MD 2.600 . 3.000 1.945 1.729 2.219 0.171 4 0 "[ .]" 1 606 1 32 LEU QD 1 41 ILE MG 2.600 . 3.000 2.874 2.327 3.222 0.222 4 0 "[ .]" 1 607 1 55 TRP H 1 55 TRP HD1 5.000 . 5.800 2.892 2.436 3.657 . 0 0 "[ .]" 1 608 1 27 GLY H 1 32 LEU QD 5.000 . 5.800 2.043 1.792 2.879 0.108 1 0 "[ .]" 1 609 1 27 GLY H 1 32 LEU HG 5.000 . 5.800 3.568 1.824 5.236 0.076 4 0 "[ .]" 1 610 1 27 GLY H 1 32 LEU QB 5.000 . 5.800 3.741 3.152 5.299 . 0 0 "[ .]" 1 611 1 75 GLU HA 1 77 ASP H 5.000 . 5.800 4.052 3.594 4.224 . 0 0 "[ .]" 1 612 1 75 GLU QB 1 77 ASP H 5.000 . 5.800 2.985 2.145 4.890 . 0 0 "[ .]" 1 613 1 75 GLU QG 1 77 ASP H 3.600 . 4.400 2.767 1.923 4.446 0.046 2 0 "[ .]" 1 614 1 75 GLU H 1 77 ASP H 5.000 . 5.800 4.708 4.256 5.265 . 0 0 "[ .]" 1 615 1 76 SER H 1 79 SER H 5.000 . 5.800 5.776 5.583 5.852 0.052 3 0 "[ .]" 1 616 1 76 SER H 1 78 ASP H 5.000 . 5.800 4.401 3.931 4.929 . 0 0 "[ .]" 1 617 1 11 PHE H 1 59 VAL H 5.000 . 5.800 4.472 4.246 4.679 . 0 0 "[ .]" 1 618 1 36 GLU H 1 39 ASP QB 5.000 . 5.800 5.710 5.282 5.854 0.054 4 0 "[ .]" 1 619 1 29 ILE HA 1 30 SER HA 5.000 . 5.800 4.246 4.204 4.268 . 0 0 "[ .]" 1 620 1 29 ILE HA 1 32 LEU HA 5.000 . 5.800 6.322 6.032 6.507 0.707 4 3 "[ *-+.]" 1 621 1 25 LEU H 1 41 ILE HB 3.600 . 4.400 3.533 3.074 3.967 . 0 0 "[ .]" 1 622 1 22 ASN H 1 74 ILE MD 3.000 . 3.500 3.876 3.827 3.964 0.464 2 0 "[ .]" 1 623 1 13 LEU QD 1 108 ARG H 5.000 . 5.800 4.770 4.657 4.982 . 0 0 "[ .]" 1 624 1 48 TYR QD 1 52 ASP HA 5.000 . 5.800 4.037 3.482 4.764 . 0 0 "[ .]" 1 625 1 47 LYS QB 1 54 LEU QD 5.000 . 5.800 4.601 4.012 5.089 . 0 0 "[ .]" 1 626 1 47 LYS QG 1 54 LEU QD 5.000 . 5.800 4.579 3.429 5.257 . 0 0 "[ .]" 1 627 1 47 LYS QD 1 54 LEU QD 5.000 . 5.800 4.467 2.862 5.838 0.038 4 0 "[ .]" 1 628 1 48 TYR QD 1 53 PRO QD 2.600 . 3.000 2.347 1.711 3.122 0.189 4 0 "[ .]" 1 629 1 48 TYR QD 1 53 PRO QG 5.000 . 5.800 1.986 1.646 2.600 0.254 5 0 "[ .]" 1 630 1 53 PRO QD 1 55 TRP HD1 5.000 . 5.800 5.787 5.467 6.139 0.339 2 0 "[ .]" 1 631 1 90 TYR QD 1 92 VAL QG 5.000 . 5.800 1.832 1.739 2.004 0.161 2 0 "[ .]" 1 632 1 90 TYR QE 1 92 VAL QG 5.000 . 5.800 2.046 1.754 2.185 0.146 5 0 "[ .]" 1 633 1 53 PRO QD 1 54 LEU H 5.000 . 5.800 2.962 2.468 3.703 . 0 0 "[ .]" 1 634 1 53 PRO QG 1 54 LEU H 5.000 . 5.800 3.146 2.704 3.662 . 0 0 "[ .]" 1 635 1 90 TYR QD 1 101 ALA MB 5.000 . 5.800 4.194 4.026 4.447 . 0 0 "[ .]" 1 636 1 90 TYR QE 1 101 ALA MB 5.000 . 5.800 2.184 1.901 2.439 . 0 0 "[ .]" 1 637 1 77 ASP H 1 79 SER H 5.000 . 5.800 4.688 4.252 5.309 . 0 0 "[ .]" 1 638 1 16 THR MG 1 53 PRO QG 5.000 . 5.800 5.571 4.723 5.998 0.198 4 0 "[ .]" 1 639 1 16 THR MG 1 53 PRO QB 5.000 . 5.800 4.004 3.235 4.416 . 0 0 "[ .]" 1 640 1 16 THR HA 1 53 PRO QG 5.000 . 5.800 3.940 3.107 4.357 . 0 0 "[ .]" 1 641 1 16 THR HA 1 53 PRO QB 5.000 . 5.800 2.143 1.773 2.417 0.127 5 0 "[ .]" 1 642 1 17 THR H 1 54 LEU QD 5.000 . 5.800 6.236 6.030 6.399 0.599 5 2 "[ - +]" 1 643 1 53 PRO QB 1 55 TRP HE1 3.600 . 4.400 3.777 3.351 4.326 . 0 0 "[ .]" 1 644 1 53 PRO QG 1 55 TRP HE1 5.000 . 5.800 5.314 4.954 5.846 0.046 1 0 "[ .]" 1 645 1 17 THR H 1 53 PRO QB 5.000 . 5.800 2.274 1.647 3.665 0.253 4 0 "[ .]" 1 646 1 17 THR H 1 53 PRO QG 5.000 . 5.800 3.791 3.334 4.408 . 0 0 "[ .]" 1 647 1 83 GLU QB 1 86 PRO QD 5.000 . 5.800 3.831 2.992 5.513 . 0 0 "[ .]" 1 648 1 52 ASP H 1 53 PRO QD 5.000 . 5.800 2.288 1.634 2.792 0.266 5 0 "[ .]" 1 649 1 45 ALA MB 1 48 TYR QD 3.000 . 3.500 2.530 1.815 3.647 0.147 1 0 "[ .]" 1 650 1 48 TYR QD 1 54 LEU QD 3.000 . 3.500 2.532 1.934 3.500 . 0 0 "[ .]" 1 651 1 29 ILE MG 1 32 LEU H 5.000 . 5.800 2.609 1.830 3.364 0.070 4 0 "[ .]" 1 652 1 29 ILE MD 1 32 LEU H 5.000 . 5.800 4.158 3.784 4.648 . 0 0 "[ .]" 1 653 1 33 GLY H 1 39 ASP QB 5.000 . 5.800 2.257 1.899 2.585 0.001 5 0 "[ .]" 1 654 1 75 GLU H 1 80 VAL QG 5.000 . 5.800 3.841 3.445 4.434 . 0 0 "[ .]" 1 655 1 15 ALA H 1 53 PRO QB 5.000 . 5.800 4.677 3.259 5.372 . 0 0 "[ .]" 1 656 1 17 THR H 1 48 TYR QD 5.000 . 5.800 5.702 5.078 6.100 0.300 3 0 "[ .]" 1 657 1 30 SER HA 1 34 ASP H 5.000 . 5.800 6.063 5.896 6.241 0.441 3 0 "[ .]" 1 658 1 92 VAL MG2 1 99 SER HA 5.000 . 5.800 5.310 4.778 5.765 . 0 0 "[ .]" 1 659 1 83 GLU QB 1 107 TRP HH2 5.000 . 5.800 2.351 1.817 3.743 0.083 1 0 "[ .]" 1 660 1 83 GLU QB 1 107 TRP HD1 5.000 . 5.800 5.768 5.402 5.991 0.191 4 0 "[ .]" 1 661 1 64 GLY QA 1 93 PRO HA 5.000 . 5.800 3.678 2.887 4.194 . 0 0 "[ .]" 1 662 1 1 CYS QB 1 2 THR H 5.000 . 5.800 3.339 1.899 4.021 0.001 5 0 "[ .]" 1 663 1 1 CYS QB 1 3 THR H 5.000 . 5.800 4.931 3.603 5.809 0.009 4 0 "[ .]" 1 664 1 7 VAL H 1 62 PRO HA 5.000 . 5.800 2.904 2.570 3.904 . 0 0 "[ .]" 1 665 1 31 GLN QE 1 59 VAL QG 5.000 . 5.800 3.350 2.368 4.128 . 0 0 "[ .]" 1 666 1 86 PRO QD 1 108 ARG H 5.000 . 5.800 5.993 5.840 6.055 0.255 1 0 "[ .]" 1 667 1 86 PRO QG 1 108 ARG H 5.000 . 5.800 5.483 5.198 5.802 0.002 1 0 "[ .]" 1 668 1 19 TYR QD 1 53 PRO QG 5.000 . 5.800 4.667 2.257 5.950 0.150 5 0 "[ .]" 1 669 1 19 TYR QE 1 53 PRO QG 5.000 . 5.800 5.463 2.562 6.540 0.740 5 2 "[- +]" 1 670 1 19 TYR H 1 76 SER QB 5.000 . 5.800 5.860 5.692 5.971 0.171 2 0 "[ .]" 1 671 1 6 ALA H 1 62 PRO QB 5.000 . 5.800 4.194 3.664 5.337 . 0 0 "[ .]" 1 672 1 75 GLU H 1 79 SER QB 5.000 . 5.800 3.699 1.998 4.542 . 0 0 "[ .]" 1 673 1 18 THR MG 1 78 ASP H 5.000 . 5.800 5.926 5.542 6.125 0.325 5 0 "[ .]" 1 674 1 21 GLU HA 1 75 GLU QB 5.000 . 5.800 4.614 1.882 5.928 0.128 5 0 "[ .]" 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 73 _Distance_constraint_stats_list.Viol_count 51 _Distance_constraint_stats_list.Viol_total 25.116 _Distance_constraint_stats_list.Viol_max 0.471 _Distance_constraint_stats_list.Viol_rms 0.0567 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0138 _Distance_constraint_stats_list.Viol_average_violations_only 0.0985 _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 6 ALA 0.000 0.000 . 0 "[ .]" 1 8 ALA 0.159 0.047 3 0 "[ .]" 1 9 VAL 0.000 0.000 . 0 "[ .]" 1 10 THR 0.016 0.016 3 0 "[ .]" 1 11 PHE 0.000 0.000 . 0 "[ .]" 1 12 ASP 0.016 0.016 2 0 "[ .]" 1 13 LEU 0.237 0.133 2 0 "[ .]" 1 14 THR 0.084 0.052 4 0 "[ .]" 1 15 ALA 0.000 0.000 . 0 "[ .]" 1 22 ASN 0.035 0.035 2 0 "[ .]" 1 23 ILE 0.065 0.036 3 0 "[ .]" 1 24 TYR 0.351 0.114 2 0 "[ .]" 1 25 LEU 0.157 0.056 4 0 "[ .]" 1 26 VAL 0.122 0.122 5 0 "[ .]" 1 27 GLY 0.378 0.155 1 0 "[ .]" 1 28 SER 0.000 0.000 . 0 "[ .]" 1 29 ILE 0.000 0.000 . 0 "[ .]" 1 30 SER 2.186 0.471 3 0 "[ .]" 1 40 GLY 0.122 0.122 5 0 "[ .]" 1 41 ILE 0.075 0.056 4 0 "[ .]" 1 42 ALA 0.351 0.114 2 0 "[ .]" 1 43 LEU 0.000 0.000 . 0 "[ .]" 1 44 SER 0.049 0.049 2 0 "[ .]" 1 55 TRP 0.237 0.133 2 0 "[ .]" 1 56 TYR 0.065 0.049 2 0 "[ .]" 1 57 VAL 0.000 0.000 . 0 "[ .]" 1 58 THR 0.016 0.016 3 0 "[ .]" 1 59 VAL 0.000 0.000 . 0 "[ .]" 1 60 THR 0.159 0.047 3 0 "[ .]" 1 61 LEU 0.000 0.000 . 0 "[ .]" 1 63 ALA 0.000 0.000 . 0 "[ .]" 1 65 GLU 0.000 0.000 . 0 "[ .]" 1 66 SER 0.232 0.219 5 0 "[ .]" 1 67 PHE 2.484 0.471 3 0 "[ .]" 1 68 GLU 0.019 0.013 3 0 "[ .]" 1 69 TYR 0.242 0.155 1 0 "[ .]" 1 70 LYS 0.136 0.136 2 0 "[ .]" 1 71 PHE 0.053 0.053 5 0 "[ .]" 1 72 ILE 0.584 0.142 5 0 "[ .]" 1 73 ARG 0.065 0.035 4 0 "[ .]" 1 74 ILE 0.100 0.036 3 0 "[ .]" 1 75 GLU 0.000 0.000 . 0 "[ .]" 1 81 GLU 0.065 0.035 4 0 "[ .]" 1 82 TRP 0.475 0.142 5 0 "[ .]" 1 83 GLU 0.081 0.066 1 0 "[ .]" 1 88 ARG 0.000 0.000 . 0 "[ .]" 1 89 GLU 0.299 0.125 4 0 "[ .]" 1 90 TYR 0.019 0.013 3 0 "[ .]" 1 91 THR 0.232 0.219 5 0 "[ .]" 1 92 VAL 0.000 0.000 . 0 "[ .]" 1 100 THR 0.000 0.000 . 0 "[ .]" 1 101 ALA 0.000 0.000 . 0 "[ .]" 1 102 THR 0.000 0.000 . 0 "[ .]" 1 103 VAL 0.000 0.000 . 0 "[ .]" 1 104 THR 0.000 0.000 . 0 "[ .]" 1 105 ASP 0.000 0.000 . 0 "[ .]" 1 106 THR 0.084 0.052 4 0 "[ .]" 1 107 TRP 0.000 0.000 . 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 6 ALA HA 1 63 ALA H 3.600 . 4.400 3.649 2.798 3.896 . 0 0 "[ .]" 2 2 1 8 ALA HA 1 61 LEU H 5.000 . 5.800 3.727 3.506 3.940 . 0 0 "[ .]" 2 3 1 8 ALA HA 1 60 THR HA 5.000 . 5.800 1.941 1.853 2.264 0.047 3 0 "[ .]" 2 4 1 9 VAL H 1 60 THR HA 3.600 . 4.400 3.208 3.092 3.410 . 0 0 "[ .]" 2 5 1 9 VAL H 1 59 VAL H 5.000 . 5.800 3.600 3.365 3.704 . 0 0 "[ .]" 2 6 1 10 THR HA 1 59 VAL H 5.000 . 5.800 3.702 3.449 3.852 . 0 0 "[ .]" 2 7 1 10 THR HA 1 58 THR HA 5.000 . 5.800 2.168 1.884 2.565 0.016 3 0 "[ .]" 2 8 1 11 PHE H 1 58 THR HA 3.600 . 4.400 3.472 3.315 3.590 . 0 0 "[ .]" 2 9 1 11 PHE H 1 57 VAL H 3.600 . 4.400 3.713 3.573 3.783 . 0 0 "[ .]" 2 10 1 12 ASP HA 1 57 VAL H 5.000 . 5.800 3.953 3.689 4.155 . 0 0 "[ .]" 2 11 1 12 ASP HA 1 56 TYR HA 3.600 . 4.400 2.238 1.884 2.665 0.016 2 0 "[ .]" 2 12 1 13 LEU H 1 56 TYR HA 3.600 . 4.400 3.275 2.704 4.050 . 0 0 "[ .]" 2 13 1 13 LEU H 1 55 TRP H 5.000 . 5.800 5.587 5.041 5.933 0.133 2 0 "[ .]" 2 14 1 14 THR HA 1 55 TRP H 5.000 . 5.800 5.114 4.999 5.333 . 0 0 "[ .]" 2 15 1 15 ALA H 1 55 TRP H 5.000 . 5.800 4.630 4.294 5.040 . 0 0 "[ .]" 2 16 1 8 ALA H 1 100 THR HA 5.000 . 5.800 2.977 2.491 3.153 . 0 0 "[ .]" 2 17 1 9 VAL HA 1 101 ALA H 5.000 . 5.800 2.374 2.124 2.585 . 0 0 "[ .]" 2 18 1 9 VAL HA 1 102 THR HA 5.000 . 5.800 4.151 4.013 4.431 . 0 0 "[ .]" 2 19 1 10 THR H 1 101 ALA H 5.000 . 5.800 4.022 3.655 4.245 . 0 0 "[ .]" 2 20 1 10 THR H 1 102 THR HA 3.600 . 4.400 2.598 2.543 2.724 . 0 0 "[ .]" 2 21 1 10 THR H 1 103 VAL H 5.000 . 5.800 4.196 4.117 4.256 . 0 0 "[ .]" 2 22 1 11 PHE HA 1 103 VAL H 5.000 . 5.800 2.900 2.742 2.996 . 0 0 "[ .]" 2 23 1 12 ASP H 1 103 VAL H 5.000 . 5.800 4.510 4.417 4.606 . 0 0 "[ .]" 2 24 1 12 ASP H 1 104 THR HA 5.000 . 5.800 2.255 1.914 2.646 . 0 0 "[ .]" 2 25 1 12 ASP H 1 105 ASP H 5.000 . 5.800 3.143 2.840 3.488 . 0 0 "[ .]" 2 26 1 13 LEU HA 1 105 ASP H 5.000 . 5.800 3.503 3.087 3.933 . 0 0 "[ .]" 2 27 1 13 LEU HA 1 106 THR HA 5.000 . 5.800 2.395 2.153 2.662 . 0 0 "[ .]" 2 28 1 14 THR H 1 106 THR HA 5.000 . 5.800 2.036 1.848 2.228 0.052 4 0 "[ .]" 2 29 1 14 THR H 1 107 TRP H 5.000 . 5.800 3.320 3.161 3.572 . 0 0 "[ .]" 2 30 1 15 ALA HA 1 107 TRP H 5.000 . 5.800 4.015 3.666 4.294 . 0 0 "[ .]" 2 31 1 23 ILE H 1 43 LEU H 5.000 . 5.800 3.165 3.052 3.424 . 0 0 "[ .]" 2 32 1 24 TYR HA 1 43 LEU H 5.000 . 5.800 3.099 2.883 3.438 . 0 0 "[ .]" 2 33 1 24 TYR HA 1 42 ALA HA 5.000 . 5.800 2.234 1.786 3.920 0.114 2 0 "[ .]" 2 34 1 25 LEU H 1 43 LEU H 5.000 . 5.800 5.247 5.036 5.416 . 0 0 "[ .]" 2 35 1 25 LEU H 1 42 ALA HA 3.600 . 4.400 3.653 3.472 4.122 . 0 0 "[ .]" 2 36 1 25 LEU H 1 41 ILE H 5.000 . 5.800 2.082 1.844 2.677 0.056 4 0 "[ .]" 2 37 1 26 VAL HA 1 41 ILE H 5.000 . 5.800 3.538 3.414 3.820 . 0 0 "[ .]" 2 38 1 26 VAL HA 1 40 GLY QA 3.600 . 4.400 2.107 1.778 2.552 0.122 5 0 "[ .]" 2 39 1 22 ASN H 1 75 GLU HA 5.000 . 5.800 4.086 3.556 4.898 . 0 0 "[ .]" 2 40 1 22 ASN H 1 74 ILE H 3.600 . 4.400 3.871 1.979 4.435 0.035 2 0 "[ .]" 2 41 1 23 ILE HA 1 74 ILE H 5.000 . 5.800 2.301 1.864 3.877 0.036 3 0 "[ .]" 2 42 1 23 ILE HA 1 73 ARG HA 5.000 . 5.800 2.233 1.903 3.162 . 0 0 "[ .]" 2 43 1 24 TYR H 1 73 ARG HA 5.000 . 5.800 2.884 2.505 3.725 . 0 0 "[ .]" 2 44 1 24 TYR H 1 72 ILE H 5.000 . 5.800 3.781 2.864 4.252 . 0 0 "[ .]" 2 45 1 25 LEU HA 1 72 ILE H 5.000 . 5.800 2.869 1.872 4.044 0.028 5 0 "[ .]" 2 46 1 25 LEU HA 1 71 PHE HA 5.000 . 5.800 2.272 1.847 2.542 0.053 5 0 "[ .]" 2 47 1 26 VAL H 1 71 PHE HA 5.000 . 5.800 2.734 2.245 2.957 . 0 0 "[ .]" 2 48 1 26 VAL H 1 70 LYS H 5.000 . 5.800 4.793 4.249 5.225 . 0 0 "[ .]" 2 49 1 27 GLY QA 1 70 LYS H 5.000 . 5.800 2.023 1.764 2.188 0.136 2 0 "[ .]" 2 50 1 27 GLY QA 1 69 TYR HA 5.000 . 5.800 1.976 1.745 2.248 0.155 1 0 "[ .]" 2 51 1 28 SER H 1 69 TYR HA 5.000 . 5.800 3.412 2.495 3.831 . 0 0 "[ .]" 2 52 1 28 SER H 1 68 GLU H 5.000 . 5.800 2.646 2.082 3.738 . 0 0 "[ .]" 2 53 1 29 ILE HA 1 68 GLU H 5.000 . 5.800 4.824 4.460 4.966 . 0 0 "[ .]" 2 54 1 29 ILE HA 1 67 PHE HA 5.000 . 5.800 4.361 4.155 4.754 . 0 0 "[ .]" 2 55 1 30 SER H 1 67 PHE HA 5.000 . 5.800 6.237 6.213 6.271 0.471 3 0 "[ .]" 2 56 1 44 SER H 1 56 TYR H 5.000 . 5.800 2.667 1.851 3.351 0.049 2 0 "[ .]" 2 57 1 44 SER H 1 57 VAL HA 3.600 . 4.400 4.014 3.875 4.082 . 0 0 "[ .]" 2 58 1 74 ILE HA 1 81 GLU H 3.600 . 4.400 3.590 3.162 4.327 . 0 0 "[ .]" 2 59 1 73 ARG H 1 81 GLU H 5.000 . 5.800 2.519 1.865 3.238 0.035 4 0 "[ .]" 2 60 1 73 ARG H 1 82 TRP HA 5.000 . 5.800 3.367 3.046 3.635 . 0 0 "[ .]" 2 61 1 72 ILE HA 1 82 TRP HA 5.000 . 5.800 1.805 1.758 1.862 0.142 5 0 "[ .]" 2 62 1 72 ILE HA 1 83 GLU H 5.000 . 5.800 2.170 1.834 2.642 0.066 1 0 "[ .]" 2 63 1 71 PHE H 1 83 GLU H 5.000 . 5.800 4.730 4.339 5.054 . 0 0 "[ .]" 2 64 1 69 TYR H 1 88 ARG H 5.000 . 5.800 3.081 2.933 3.222 . 0 0 "[ .]" 2 65 1 69 TYR H 1 89 GLU HA 5.000 . 5.800 3.670 3.417 3.899 . 0 0 "[ .]" 2 66 1 68 GLU HA 1 89 GLU HA 3.600 . 4.400 2.735 2.595 2.830 . 0 0 "[ .]" 2 67 1 68 GLU HA 1 90 TYR H 3.600 . 4.400 4.319 4.151 4.413 0.013 3 0 "[ .]" 2 68 1 67 PHE H 1 89 GLU HA 3.600 . 4.400 4.459 4.396 4.525 0.125 4 0 "[ .]" 2 69 1 67 PHE H 1 90 TYR H 5.000 . 5.800 3.741 2.403 4.179 . 0 0 "[ .]" 2 70 1 67 PHE H 1 91 THR HA 5.000 . 5.800 3.099 2.565 3.701 . 0 0 "[ .]" 2 71 1 66 SER HA 1 91 THR HA 3.000 . 3.500 2.385 1.892 3.719 0.219 5 0 "[ .]" 2 72 1 66 SER HA 1 92 VAL H 5.000 . 5.800 3.450 2.959 3.905 . 0 0 "[ .]" 2 73 1 65 GLU H 1 92 VAL H 5.000 . 5.800 3.749 3.090 4.101 . 0 0 "[ .]" 2 stop_ save_ save_distance_constraint_statistics_3 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 3 _Distance_constraint_stats_list.Constraint_count 13 _Distance_constraint_stats_list.Viol_count 25 _Distance_constraint_stats_list.Viol_total 40.283 _Distance_constraint_stats_list.Viol_max 0.795 _Distance_constraint_stats_list.Viol_rms 0.2232 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1239 _Distance_constraint_stats_list.Viol_average_violations_only 0.3223 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 7 VAL 0.340 0.242 5 0 "[ .]" 1 11 PHE 0.000 0.000 . 0 "[ .]" 1 16 THR 0.000 0.000 . 0 "[ .]" 1 23 ILE 3.427 0.778 1 4 "[+ -**]" 1 24 TYR 0.321 0.141 1 0 "[ .]" 1 26 VAL 0.000 0.000 . 0 "[ .]" 1 28 SER 0.000 0.000 . 0 "[ .]" 1 29 ILE 0.000 0.000 . 0 "[ .]" 1 32 LEU 0.000 0.000 . 0 "[ .]" 1 35 TRP 2.713 0.795 2 1 "[ + .]" 1 36 GLU 0.000 0.000 . 0 "[ .]" 1 39 ASP 0.000 0.000 . 0 "[ .]" 1 43 LEU 1.256 0.336 1 0 "[ .]" 1 47 LYS 1.256 0.336 1 0 "[ .]" 1 56 TYR 1.256 0.336 1 0 "[ .]" 1 72 ILE 0.321 0.141 1 0 "[ .]" 1 73 ARG 0.227 0.213 4 0 "[ .]" 1 74 ILE 0.548 0.213 4 0 "[ .]" 1 82 TRP 2.713 0.795 2 1 "[ + .]" 1 84 SER 2.713 0.795 2 1 "[ + .]" 1 90 TYR 0.340 0.242 5 0 "[ .]" 1 104 THR 0.340 0.242 5 0 "[ .]" 1 106 THR 3.200 0.778 1 4 "[+ -**]" 1 107 TRP 3.200 0.778 1 4 "[+ -**]" 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 11 PHE QD 1 29 ILE MD 5.000 . 5.800 5.064 4.694 5.345 . 0 0 "[ .]" 3 2 1 11 PHE QE 1 29 ILE MD 5.000 . 5.800 3.795 3.506 4.018 . 0 0 "[ .]" 3 3 1 11 PHE HZ 1 29 ILE MD 5.000 . 5.800 3.695 3.424 3.899 . 0 0 "[ .]" 3 4 1 16 THR HA 1 23 ILE MD 5.000 . 5.800 3.439 2.796 3.693 . 0 0 "[ .]" 3 5 1 23 ILE MD 1 73 ARG HA 3.000 . 3.500 3.515 3.358 3.713 0.213 4 0 "[ .]" 3 6 1 24 TYR QD 1 72 ILE MD 2.600 . 3.000 3.051 2.934 3.141 0.141 1 0 "[ .]" 3 7 1 28 SER H 1 29 ILE MD 3.600 . 4.400 3.620 3.494 3.735 . 0 0 "[ .]" 3 8 1 43 LEU HA 1 56 TYR QD 3.000 . 3.500 3.331 3.071 3.522 0.022 1 0 "[ .]" 3 9 1 43 LEU HA 1 56 TYR QE 3.000 . 3.500 3.743 3.600 3.836 0.336 1 0 "[ .]" 3 10 1 26 VAL HA 1 36 GLU H 5.000 . 5.800 5.038 4.520 5.271 . 0 0 "[ .]" 3 11 1 35 TRP QB 1 82 TRP HD1 5.000 . 5.800 6.343 6.265 6.595 0.795 2 1 "[ + .]" 3 12 1 23 ILE HA 1 107 TRP HD1 5.000 . 5.800 6.440 6.274 6.578 0.778 1 4 "[+ -**]" 3 13 1 7 VAL HA 1 90 TYR QE 5.000 . 5.800 5.673 5.336 6.042 0.242 5 0 "[ .]" 3 stop_ save_ save_distance_constraint_statistics_4 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 4 _Distance_constraint_stats_list.Constraint_count 92 _Distance_constraint_stats_list.Viol_count 150 _Distance_constraint_stats_list.Viol_total 86.110 _Distance_constraint_stats_list.Viol_max 0.401 _Distance_constraint_stats_list.Viol_rms 0.0767 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0374 _Distance_constraint_stats_list.Viol_average_violations_only 0.1148 _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 5 THR 0.140 0.057 4 0 "[ .]" 1 7 VAL 0.000 0.000 . 0 "[ .]" 1 8 ALA 1.096 0.213 4 0 "[ .]" 1 9 VAL 0.395 0.106 1 0 "[ .]" 1 10 THR 0.000 0.000 . 0 "[ .]" 1 11 PHE 0.856 0.278 4 0 "[ .]" 1 12 ASP 0.217 0.079 5 0 "[ .]" 1 13 LEU 0.073 0.051 3 0 "[ .]" 1 14 THR 1.568 0.354 2 0 "[ .]" 1 15 ALA 0.731 0.357 3 0 "[ .]" 1 22 ASN 0.088 0.044 3 0 "[ .]" 1 23 ILE 1.864 0.401 4 0 "[ .]" 1 24 TYR 0.329 0.200 4 0 "[ .]" 1 25 LEU 0.535 0.244 4 0 "[ .]" 1 26 VAL 0.635 0.206 1 0 "[ .]" 1 28 SER 1.227 0.260 5 0 "[ .]" 1 29 ILE 1.193 0.305 1 0 "[ .]" 1 32 LEU 1.193 0.305 1 0 "[ .]" 1 33 GLY 0.357 0.172 2 0 "[ .]" 1 39 ASP 0.357 0.172 2 0 "[ .]" 1 41 ILE 0.535 0.244 4 0 "[ .]" 1 43 LEU 1.864 0.401 4 0 "[ .]" 1 44 SER 1.097 0.288 4 0 "[ .]" 1 52 ASP 1.133 0.357 4 0 "[ .]" 1 53 PRO 0.731 0.357 3 0 "[ .]" 1 55 TRP 1.206 0.357 4 0 "[ .]" 1 56 TYR 1.097 0.288 4 0 "[ .]" 1 57 VAL 0.856 0.278 4 0 "[ .]" 1 59 VAL 0.395 0.106 1 0 "[ .]" 1 61 LEU 0.000 0.000 . 0 "[ .]" 1 63 ALA 0.140 0.057 4 0 "[ .]" 1 65 GLU 0.365 0.121 1 0 "[ .]" 1 67 PHE 1.583 0.332 5 0 "[ .]" 1 68 GLU 1.227 0.260 5 0 "[ .]" 1 69 TYR 0.119 0.055 5 0 "[ .]" 1 70 LYS 0.635 0.206 1 0 "[ .]" 1 71 PHE 1.034 0.204 2 0 "[ .]" 1 72 ILE 0.329 0.200 4 0 "[ .]" 1 73 ARG 0.172 0.081 5 0 "[ .]" 1 74 ILE 0.088 0.044 3 0 "[ .]" 1 75 GLU 0.414 0.278 4 0 "[ .]" 1 79 SER 0.414 0.278 4 0 "[ .]" 1 81 GLU 0.172 0.081 5 0 "[ .]" 1 83 GLU 1.034 0.204 2 0 "[ .]" 1 88 ARG 0.119 0.055 5 0 "[ .]" 1 90 TYR 1.583 0.332 5 0 "[ .]" 1 92 VAL 0.365 0.121 1 0 "[ .]" 1 99 SER 0.208 0.149 2 0 "[ .]" 1 101 ALA 0.888 0.213 4 0 "[ .]" 1 103 VAL 0.217 0.079 5 0 "[ .]" 1 105 ASP 1.568 0.354 2 0 "[ .]" 1 107 TRP 0.000 0.000 . 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 5 THR O 1 63 ALA N 3.300 2.500 3.500 3.201 3.017 3.347 . 0 0 "[ .]" 4 2 1 5 THR O 1 63 ALA H 2.300 . 2.500 2.528 2.500 2.557 0.057 4 0 "[ .]" 4 3 1 7 VAL N 1 61 LEU O 3.300 2.500 3.500 2.922 2.554 3.104 . 0 0 "[ .]" 4 4 1 7 VAL H 1 61 LEU O 2.300 . 2.500 2.218 2.180 2.269 . 0 0 "[ .]" 4 5 1 7 VAL O 1 61 LEU N 3.300 2.500 3.500 2.854 2.770 3.007 . 0 0 "[ .]" 4 6 1 7 VAL O 1 61 LEU H 2.300 . 2.500 2.293 2.152 2.475 . 0 0 "[ .]" 4 7 1 9 VAL N 1 59 VAL O 3.300 2.500 3.500 3.048 2.938 3.198 . 0 0 "[ .]" 4 8 1 9 VAL H 1 59 VAL O 2.300 . 2.500 2.279 2.162 2.513 0.013 5 0 "[ .]" 4 9 1 9 VAL O 1 59 VAL N 3.300 2.500 3.500 3.389 3.269 3.451 . 0 0 "[ .]" 4 10 1 9 VAL O 1 59 VAL H 2.300 . 2.500 2.577 2.546 2.606 0.106 1 0 "[ .]" 4 11 1 11 PHE N 1 57 VAL O 3.300 2.500 3.500 3.075 2.899 3.326 . 0 0 "[ .]" 4 12 1 11 PHE H 1 57 VAL O 2.300 . 2.500 2.257 2.170 2.421 . 0 0 "[ .]" 4 13 1 11 PHE O 1 57 VAL N 3.300 2.500 3.500 2.934 2.700 3.147 . 0 0 "[ .]" 4 14 1 11 PHE O 1 57 VAL H 2.300 . 2.500 2.671 2.537 2.778 0.278 4 0 "[ .]" 4 15 1 13 LEU N 1 55 TRP O 3.300 2.500 3.500 3.058 2.722 3.516 0.016 3 0 "[ .]" 4 16 1 13 LEU H 1 55 TRP O 2.300 . 2.500 2.302 2.134 2.551 0.051 3 0 "[ .]" 4 17 1 52 ASP O 1 55 TRP N 3.300 2.500 3.500 3.444 3.206 3.761 0.261 4 0 "[ .]" 4 18 1 52 ASP O 1 55 TRP H 2.300 . 2.500 2.658 2.464 2.857 0.357 4 0 "[ .]" 4 19 1 15 ALA N 1 53 PRO O 3.300 2.500 3.500 3.257 2.443 3.535 0.057 5 0 "[ .]" 4 20 1 15 ALA H 1 53 PRO O 2.300 . 2.500 2.486 1.813 2.857 0.357 3 0 "[ .]" 4 21 1 8 ALA N 1 99 SER O 3.300 2.500 3.500 3.084 2.917 3.217 . 0 0 "[ .]" 4 22 1 8 ALA H 1 99 SER O 2.300 . 2.500 2.410 2.168 2.649 0.149 2 0 "[ .]" 4 23 1 8 ALA O 1 101 ALA N 3.300 2.500 3.500 3.276 3.192 3.391 . 0 0 "[ .]" 4 24 1 8 ALA O 1 101 ALA H 2.300 . 2.500 2.678 2.664 2.713 0.213 4 0 "[ .]" 4 25 1 10 THR N 1 101 ALA O 3.300 2.500 3.500 3.064 3.026 3.122 . 0 0 "[ .]" 4 26 1 10 THR H 1 101 ALA O 2.300 . 2.500 2.141 2.124 2.157 . 0 0 "[ .]" 4 27 1 10 THR O 1 103 VAL N 3.300 2.500 3.500 2.787 2.687 2.854 . 0 0 "[ .]" 4 28 1 10 THR O 1 103 VAL H 2.300 . 2.500 2.165 2.141 2.181 . 0 0 "[ .]" 4 29 1 12 ASP N 1 103 VAL O 3.300 2.500 3.500 3.387 3.305 3.434 . 0 0 "[ .]" 4 30 1 12 ASP H 1 103 VAL O 2.300 . 2.500 2.536 2.464 2.579 0.079 5 0 "[ .]" 4 31 1 12 ASP O 1 105 ASP N 3.300 2.500 3.500 2.966 2.777 3.072 . 0 0 "[ .]" 4 32 1 12 ASP O 1 105 ASP H 2.300 . 2.500 2.257 2.133 2.453 . 0 0 "[ .]" 4 33 1 14 THR N 1 105 ASP O 3.300 2.500 3.500 3.567 3.476 3.655 0.155 2 0 "[ .]" 4 34 1 14 THR H 1 105 ASP O 2.300 . 2.500 2.742 2.627 2.854 0.354 2 0 "[ .]" 4 35 1 14 THR O 1 107 TRP N 3.300 2.500 3.500 2.905 2.791 3.083 . 0 0 "[ .]" 4 36 1 14 THR O 1 107 TRP H 2.300 . 2.500 2.107 2.050 2.161 . 0 0 "[ .]" 4 37 1 23 ILE O 1 43 LEU N 3.300 2.500 3.500 2.748 2.544 3.197 . 0 0 "[ .]" 4 38 1 23 ILE O 1 43 LEU H 2.300 . 2.500 2.215 2.125 2.489 . 0 0 "[ .]" 4 39 1 25 LEU N 1 41 ILE O 3.300 2.500 3.500 2.797 2.565 3.534 0.034 5 0 "[ .]" 4 40 1 25 LEU H 1 41 ILE O 2.300 . 2.500 2.302 2.079 2.616 0.116 5 0 "[ .]" 4 41 1 25 LEU O 1 41 ILE N 3.300 2.500 3.500 2.926 2.828 3.022 . 0 0 "[ .]" 4 42 1 25 LEU O 1 41 ILE H 2.300 . 2.500 2.577 2.523 2.744 0.244 4 0 "[ .]" 4 43 1 22 ASN N 1 74 ILE O 3.300 2.500 3.500 2.974 2.479 3.367 0.021 4 0 "[ .]" 4 44 1 22 ASN H 1 74 ILE O 2.300 . 2.500 2.346 2.154 2.523 0.023 5 0 "[ .]" 4 45 1 22 ASN O 1 74 ILE N 3.300 2.500 3.500 2.616 2.456 3.041 0.044 3 0 "[ .]" 4 46 1 22 ASN O 1 74 ILE H 2.300 . 2.500 2.054 1.990 2.196 . 0 0 "[ .]" 4 47 1 24 TYR N 1 72 ILE O 3.300 2.500 3.500 2.808 2.512 3.212 . 0 0 "[ .]" 4 48 1 24 TYR H 1 72 ILE O 2.300 . 2.500 2.097 1.964 2.269 . 0 0 "[ .]" 4 49 1 24 TYR O 1 72 ILE N 3.300 2.500 3.500 3.227 2.737 3.570 0.070 4 0 "[ .]" 4 50 1 24 TYR O 1 72 ILE H 2.300 . 2.500 2.330 1.871 2.700 0.200 4 0 "[ .]" 4 51 1 26 VAL N 1 70 LYS O 3.300 2.500 3.500 2.894 2.534 3.041 . 0 0 "[ .]" 4 52 1 26 VAL H 1 70 LYS O 2.300 . 2.500 2.558 2.189 2.706 0.206 1 0 "[ .]" 4 53 1 26 VAL O 1 70 LYS N 3.300 2.500 3.500 3.032 2.846 3.349 . 0 0 "[ .]" 4 54 1 26 VAL O 1 70 LYS H 2.300 . 2.500 2.362 2.198 2.533 0.033 5 0 "[ .]" 4 55 1 28 SER N 1 68 GLU O 3.300 2.500 3.500 2.805 2.620 3.013 . 0 0 "[ .]" 4 56 1 28 SER H 1 68 GLU O 2.300 . 2.500 2.124 1.993 2.260 . 0 0 "[ .]" 4 57 1 28 SER O 1 68 GLU N 3.300 2.500 3.500 3.565 3.454 3.670 0.170 5 0 "[ .]" 4 58 1 28 SER O 1 68 GLU H 2.300 . 2.500 2.671 2.597 2.760 0.260 5 0 "[ .]" 4 59 1 44 SER N 1 56 TYR O 3.300 2.500 3.500 3.302 3.226 3.408 . 0 0 "[ .]" 4 60 1 44 SER H 1 56 TYR O 2.300 . 2.500 2.588 2.501 2.662 0.162 1 0 "[ .]" 4 61 1 44 SER O 1 56 TYR N 3.300 2.500 3.500 3.112 2.427 3.571 0.073 3 0 "[ .]" 4 62 1 44 SER O 1 56 TYR H 2.300 . 2.500 2.441 2.032 2.788 0.288 4 0 "[ .]" 4 63 1 71 PHE N 1 83 GLU O 3.300 2.500 3.500 3.440 3.311 3.594 0.094 4 0 "[ .]" 4 64 1 71 PHE H 1 83 GLU O 2.300 . 2.500 2.661 2.585 2.704 0.204 2 0 "[ .]" 4 65 1 71 PHE O 1 83 GLU N 3.300 2.500 3.500 2.663 2.500 2.938 0.000 5 0 "[ .]" 4 66 1 71 PHE O 1 83 GLU H 2.300 . 2.500 2.329 2.174 2.568 0.068 4 0 "[ .]" 4 67 1 73 ARG N 1 81 GLU O 3.300 2.500 3.500 3.236 2.973 3.527 0.027 1 0 "[ .]" 4 68 1 73 ARG H 1 81 GLU O 2.300 . 2.500 2.322 2.085 2.581 0.081 5 0 "[ .]" 4 69 1 73 ARG O 1 81 GLU N 3.300 2.500 3.500 3.004 2.797 3.153 . 0 0 "[ .]" 4 70 1 73 ARG O 1 81 GLU H 2.300 . 2.500 2.250 2.147 2.427 . 0 0 "[ .]" 4 71 1 65 GLU N 1 92 VAL O 3.300 2.500 3.500 2.631 2.495 2.785 0.005 1 0 "[ .]" 4 72 1 65 GLU H 1 92 VAL O 2.300 . 2.500 2.513 2.248 2.621 0.121 1 0 "[ .]" 4 73 1 65 GLU O 1 92 VAL N 3.300 2.500 3.500 2.769 2.515 2.920 . 0 0 "[ .]" 4 74 1 65 GLU O 1 92 VAL H 2.300 . 2.500 2.407 2.254 2.535 0.035 2 0 "[ .]" 4 75 1 67 PHE N 1 90 TYR O 3.300 2.500 3.500 3.323 2.985 3.795 0.295 5 0 "[ .]" 4 76 1 67 PHE H 1 90 TYR O 2.300 . 2.500 2.452 2.115 2.832 0.332 5 0 "[ .]" 4 77 1 67 PHE O 1 90 TYR N 3.300 2.500 3.500 3.182 3.057 3.341 . 0 0 "[ .]" 4 78 1 67 PHE O 1 90 TYR H 2.300 . 2.500 2.656 2.455 2.712 0.212 2 0 "[ .]" 4 79 1 69 TYR N 1 88 ARG O 3.300 2.500 3.500 2.874 2.766 3.014 . 0 0 "[ .]" 4 80 1 69 TYR H 1 88 ARG O 2.300 . 2.500 2.388 2.203 2.555 0.055 5 0 "[ .]" 4 81 1 69 TYR O 1 88 ARG N 3.300 2.500 3.500 3.272 3.103 3.397 . 0 0 "[ .]" 4 82 1 69 TYR O 1 88 ARG H 2.300 . 2.500 2.453 2.202 2.524 0.024 5 0 "[ .]" 4 83 1 23 ILE N 1 43 LEU O 3.300 2.500 3.500 3.654 3.547 3.837 0.337 4 0 "[ .]" 4 84 1 23 ILE H 1 43 LEU O 2.300 . 2.500 2.719 2.604 2.901 0.401 4 0 "[ .]" 4 85 1 29 ILE N 1 32 LEU O 3.300 2.500 3.500 2.928 2.415 3.731 0.231 1 0 "[ .]" 4 86 1 29 ILE H 1 32 LEU O 2.300 . 2.500 2.206 1.859 2.805 0.305 1 0 "[ .]" 4 87 1 29 ILE O 1 32 LEU N 3.300 2.500 3.500 2.966 2.474 3.328 0.026 5 0 "[ .]" 4 88 1 29 ILE O 1 32 LEU H 2.300 . 2.500 2.492 2.126 2.757 0.257 2 0 "[ .]" 4 89 1 33 GLY N 1 39 ASP O 3.300 2.500 3.500 3.002 2.672 3.178 . 0 0 "[ .]" 4 90 1 33 GLY H 1 39 ASP O 2.300 . 2.500 2.571 2.510 2.672 0.172 2 0 "[ .]" 4 91 1 75 GLU N 1 79 SER O 3.300 2.500 3.500 3.144 2.747 3.608 0.108 4 0 "[ .]" 4 92 1 75 GLU H 1 79 SER O 2.300 . 2.500 2.349 2.121 2.778 0.278 4 0 "[ .]" 4 stop_ save_
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