NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
470665 | 1aot | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aot 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 1214 _Distance_constraint_stats_list.Viol_count 234 _Distance_constraint_stats_list.Viol_total 15.030 _Distance_constraint_stats_list.Viol_max 0.297 _Distance_constraint_stats_list.Viol_rms 0.0353 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0124 _Distance_constraint_stats_list.Viol_average_violations_only 0.0642 _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 ILE 0.123 0.123 1 0 "[ ]" 1 3 GLN 0.041 0.027 1 0 "[ ]" 1 4 ALA 0.149 0.085 1 0 "[ ]" 1 5 GLU 0.085 0.085 1 0 "[ ]" 1 6 GLU 0.120 0.067 1 0 "[ ]" 1 7 TRP 0.281 0.074 1 0 "[ ]" 1 8 TYR 0.449 0.138 1 0 "[ ]" 1 9 PHE 0.294 0.074 1 0 "[ ]" 1 10 GLY 0.190 0.094 1 0 "[ ]" 1 11 LYS 0.208 0.094 1 0 "[ ]" 1 12 LEU 0.440 0.110 1 0 "[ ]" 1 13 GLY 0.095 0.049 1 0 "[ ]" 1 14 ARG 0.124 0.102 1 0 "[ ]" 1 15 LYS 0.493 0.185 1 0 "[ ]" 1 16 ASP 0.799 0.166 1 0 "[ ]" 1 17 ALA 0.300 0.112 1 0 "[ ]" 1 18 GLU 0.068 0.050 1 0 "[ ]" 1 19 ARG 0.016 0.016 1 0 "[ ]" 1 20 GLN 0.058 0.058 1 0 "[ ]" 1 21 LEU 0.059 0.057 1 0 "[ ]" 1 22 LEU 0.105 0.057 1 0 "[ ]" 1 23 SER 0.000 0.000 . 0 "[ ]" 1 24 PHE 0.008 0.008 1 0 "[ ]" 1 25 GLY 0.040 0.040 1 0 "[ ]" 1 26 ASN 0.048 0.040 1 0 "[ ]" 1 27 PRO 0.182 0.182 1 0 "[ ]" 1 28 ARG 0.000 0.000 . 0 "[ ]" 1 29 GLY 0.032 0.026 1 0 "[ ]" 1 30 THR 0.293 0.182 1 0 "[ ]" 1 31 PHE 0.012 0.012 1 0 "[ ]" 1 32 LEU 0.029 0.029 1 0 "[ ]" 1 33 ILE 0.098 0.046 1 0 "[ ]" 1 34 ARG 0.033 0.033 1 0 "[ ]" 1 35 GLU 0.358 0.108 1 0 "[ ]" 1 36 SER 0.451 0.117 1 0 "[ ]" 1 37 GLU 0.229 0.158 1 0 "[ ]" 1 38 THR 0.276 0.100 1 0 "[ ]" 1 39 THR 0.489 0.158 1 0 "[ ]" 1 40 LYS 0.214 0.077 1 0 "[ ]" 1 41 GLY 0.201 0.095 1 0 "[ ]" 1 42 ALA 0.284 0.128 1 0 "[ ]" 1 43 TYR 0.564 0.128 1 0 "[ ]" 1 44 SER 0.219 0.140 1 0 "[ ]" 1 45 LEU 0.332 0.140 1 0 "[ ]" 1 46 SER 0.123 0.112 1 0 "[ ]" 1 47 ILE 0.115 0.068 1 0 "[ ]" 1 48 ARG 0.040 0.018 1 0 "[ ]" 1 49 ASP 0.073 0.052 1 0 "[ ]" 1 50 TRP 0.486 0.175 1 0 "[ ]" 1 51 ASP 0.068 0.042 1 0 "[ ]" 1 52 ASP 0.000 0.000 . 0 "[ ]" 1 53 MET 0.308 0.188 1 0 "[ ]" 1 54 LYS 0.231 0.147 1 0 "[ ]" 1 55 GLY 0.514 0.252 1 0 "[ ]" 1 56 ASP 0.307 0.175 1 0 "[ ]" 1 57 HIS 0.116 0.074 1 0 "[ ]" 1 58 VAL 0.302 0.085 1 0 "[ ]" 1 59 LYS 0.136 0.079 1 0 "[ ]" 1 60 HIS 0.170 0.085 1 0 "[ ]" 1 61 TYR 0.304 0.085 1 0 "[ ]" 1 62 LYS 0.005 0.005 1 0 "[ ]" 1 63 ILE 0.194 0.062 1 0 "[ ]" 1 64 ARG 0.037 0.023 1 0 "[ ]" 1 65 LYS 0.063 0.048 1 0 "[ ]" 1 66 LEU 0.385 0.160 1 0 "[ ]" 1 67 ASP 0.186 0.078 1 0 "[ ]" 1 68 ASN 0.294 0.160 1 0 "[ ]" 1 69 GLY 0.233 0.078 1 0 "[ ]" 1 70 GLY 0.353 0.186 1 0 "[ ]" 1 71 TYR 0.864 0.211 1 0 "[ ]" 1 72 TYR 0.645 0.147 1 0 "[ ]" 1 73 ILE 0.280 0.100 1 0 "[ ]" 1 74 THR 0.304 0.164 1 0 "[ ]" 1 75 THR 0.369 0.164 1 0 "[ ]" 1 76 ARG 0.030 0.030 1 0 "[ ]" 1 77 ALA 0.152 0.051 1 0 "[ ]" 1 78 GLN 0.420 0.147 1 0 "[ ]" 1 79 PHE 0.335 0.089 1 0 "[ ]" 1 80 GLU 0.317 0.133 1 0 "[ ]" 1 81 THR 0.810 0.195 1 0 "[ ]" 1 82 LEU 0.634 0.211 1 0 "[ ]" 1 83 GLN 0.070 0.035 1 0 "[ ]" 1 84 GLN 0.376 0.160 1 0 "[ ]" 1 85 LEU 1.211 0.297 1 0 "[ ]" 1 86 VAL 0.215 0.108 1 0 "[ ]" 1 87 GLN 0.819 0.297 1 0 "[ ]" 1 88 HIS 1.074 0.206 1 0 "[ ]" 1 89 TYR 0.946 0.219 1 0 "[ ]" 1 90 SER 0.310 0.187 1 0 "[ ]" 1 91 GLU 0.001 0.001 1 0 "[ ]" 1 92 ARG 0.234 0.187 1 0 "[ ]" 1 93 ALA 0.093 0.083 1 0 "[ ]" 1 94 ALA 0.104 0.083 1 0 "[ ]" 1 95 GLY 0.091 0.083 1 0 "[ ]" 1 96 LEU 0.410 0.127 1 0 "[ ]" 1 97 SER 0.163 0.083 1 0 "[ ]" 1 98 SER 0.179 0.069 1 0 "[ ]" 1 99 ARG 0.000 0.000 . 0 "[ ]" 1 100 LEU 0.504 0.207 1 0 "[ ]" 1 101 VAL 0.159 0.077 1 0 "[ ]" 1 102 VAL 0.034 0.022 1 0 "[ ]" 1 103 PRO 0.000 0.000 . 0 "[ ]" 1 104 SER 0.000 0.000 . 0 "[ ]" 1 105 HIS 0.000 0.000 . 0 "[ ]" 1 106 LYS 0.120 0.074 1 0 "[ ]" 2 2 PRO 0.000 0.000 . 0 "[ ]" 2 3 GLN 0.000 0.000 . 0 "[ ]" 2 5 GLU 0.000 0.000 . 0 "[ ]" 2 6 GLU 0.000 0.000 . 0 "[ ]" 2 7 ILE 0.015 0.008 1 0 "[ ]" 2 8 PRO 0.008 0.008 1 0 "[ ]" 2 9 ILE 0.050 0.041 1 0 "[ ]" 2 10 TYR 0.125 0.083 1 0 "[ ]" 2 11 LEU 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 2 2 PRO HA 2 3 GLN H 0.000 . 2.700 2.261 2.261 2.261 . 0 0 "[ ]" 1 2 2 3 GLN H 2 3 GLN QG 0.000 . 5.000 3.004 3.004 3.004 . 0 0 "[ ]" 1 3 2 3 GLN HA 2 3 GLN HE21 0.000 . 5.000 4.569 4.569 4.569 . 0 0 "[ ]" 1 4 2 5 GLU H 2 5 GLU QB 0.000 . 3.500 2.429 2.429 2.429 . 0 0 "[ ]" 1 5 2 5 GLU H 2 5 GLU QG 0.000 . 3.500 2.540 2.540 2.540 . 0 0 "[ ]" 1 6 2 5 GLU HA 2 5 GLU QG 0.000 . 3.500 2.299 2.299 2.299 . 0 0 "[ ]" 1 7 2 5 GLU HA 2 6 GLU H 0.000 . 2.700 2.193 2.193 2.193 . 0 0 "[ ]" 1 8 2 5 GLU HA 2 6 GLU QB 0.000 . 5.000 4.603 4.603 4.603 . 0 0 "[ ]" 1 9 2 5 GLU HA 2 6 GLU QG 0.000 . 5.000 3.564 3.564 3.564 . 0 0 "[ ]" 1 10 2 5 GLU QB 2 6 GLU H 0.000 . 3.500 3.445 3.445 3.445 . 0 0 "[ ]" 1 11 2 5 GLU QG 2 6 GLU H 0.000 . 5.000 4.326 4.326 4.326 . 0 0 "[ ]" 1 12 1 61 TYR HA 2 5 GLU H 0.000 . 5.000 3.210 3.210 3.210 . 0 0 "[ ]" 1 13 1 60 HIS H 2 5 GLU QB 0.000 . 5.000 4.790 4.790 4.790 . 0 0 "[ ]" 1 14 1 60 HIS H 2 5 GLU QG 0.000 . 5.000 3.797 3.797 3.797 . 0 0 "[ ]" 1 15 1 61 TYR QE 2 5 GLU QB 0.000 . 5.000 2.556 2.556 2.556 . 0 0 "[ ]" 1 16 1 61 TYR QE 2 5 GLU QG 0.000 . 5.000 4.039 4.039 4.039 . 0 0 "[ ]" 1 17 2 6 GLU H 2 6 GLU QB 0.000 . 3.500 2.610 2.610 2.610 . 0 0 "[ ]" 1 18 2 6 GLU H 2 6 GLU QG 0.000 . 5.000 2.232 2.232 2.232 . 0 0 "[ ]" 1 19 2 6 GLU HA 2 7 ILE H 0.000 . 2.700 2.198 2.198 2.198 . 0 0 "[ ]" 1 20 2 6 GLU QB 2 7 ILE H 0.000 . 3.500 3.496 3.496 3.496 . 0 0 "[ ]" 1 21 2 6 GLU QG 2 7 ILE H 0.000 . 5.000 4.426 4.426 4.426 . 0 0 "[ ]" 1 22 2 7 ILE HA 2 7 ILE QG 0.000 . 3.500 2.147 2.147 2.147 . 0 0 "[ ]" 1 23 2 7 ILE H 2 7 ILE QG 0.000 . 5.000 2.770 2.770 2.770 . 0 0 "[ ]" 1 24 1 73 ILE MG 2 7 ILE H 0.000 . 5.000 5.006 5.006 5.006 0.006 1 0 "[ ]" 1 25 1 61 TYR QE 2 7 ILE QG 0.000 . 5.000 3.087 3.087 3.087 . 0 0 "[ ]" 1 26 1 74 THR MG 2 7 ILE QG 0.000 . 5.000 2.998 2.998 2.998 . 0 0 "[ ]" 1 27 1 95 GLY H 2 7 ILE QG 0.000 . 5.000 4.545 4.545 4.545 . 0 0 "[ ]" 1 28 1 95 GLY HA3 2 7 ILE QG 0.000 . 3.500 2.563 2.563 2.563 . 0 0 "[ ]" 1 29 1 95 GLY HA2 2 7 ILE QG 0.000 . 3.500 3.501 3.501 3.501 0.001 1 0 "[ ]" 1 30 1 61 TYR QD 2 7 ILE MD 0.000 . 3.500 2.742 2.742 2.742 . 0 0 "[ ]" 1 31 1 73 ILE MG 2 7 ILE MD 0.000 . 5.000 3.617 3.617 3.617 . 0 0 "[ ]" 1 32 1 74 THR MG 2 7 ILE MD 0.000 . 3.500 1.686 1.686 1.686 . 0 0 "[ ]" 1 33 1 96 LEU MD2 2 7 ILE MD 0.000 . 3.500 3.508 3.508 3.508 0.008 1 0 "[ ]" 1 34 1 96 LEU H 2 7 ILE MD 0.000 . 5.000 2.856 2.856 2.856 . 0 0 "[ ]" 1 35 1 97 SER H 2 7 ILE MD 0.000 . 5.000 4.469 4.469 4.469 . 0 0 "[ ]" 1 36 2 8 PRO HA 2 9 ILE H 0.000 . 2.700 2.708 2.708 2.708 0.008 1 0 "[ ]" 1 37 2 9 ILE H 2 9 ILE HB 0.000 . 3.500 3.460 3.460 3.460 . 0 0 "[ ]" 1 38 2 9 ILE HA 2 10 TYR H 0.000 . 3.500 2.951 2.951 2.951 . 0 0 "[ ]" 1 39 2 9 ILE HB 2 10 TYR H 0.000 . 5.000 4.560 4.560 4.560 . 0 0 "[ ]" 1 40 2 9 ILE H 2 10 TYR H 0.000 . 3.500 1.868 1.868 1.868 . 0 0 "[ ]" 1 41 2 9 ILE H 2 10 TYR HB3 0.000 . 5.000 3.889 3.889 3.889 . 0 0 "[ ]" 1 42 2 9 ILE H 2 10 TYR HB2 0.000 . 5.000 5.041 5.041 5.041 0.041 1 0 "[ ]" 1 43 2 10 TYR H 2 10 TYR HB3 0.000 . 3.500 2.993 2.993 2.993 . 0 0 "[ ]" 1 44 2 10 TYR H 2 10 TYR HB2 0.000 . 3.500 3.583 3.583 3.583 0.083 1 0 "[ ]" 1 45 2 10 TYR H 2 10 TYR QD 0.000 . 3.500 2.832 2.832 2.832 . 0 0 "[ ]" 1 46 2 10 TYR H 2 10 TYR QE 0.000 . 5.000 3.830 3.830 3.830 . 0 0 "[ ]" 1 47 2 10 TYR HB3 2 10 TYR QD 0.000 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1 48 2 10 TYR HB2 2 10 TYR QD 0.000 . 2.700 2.623 2.623 2.623 . 0 0 "[ ]" 1 49 2 10 TYR HB3 2 10 TYR QE 0.000 . 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1 50 2 10 TYR HB2 2 10 TYR QE 0.000 . 5.000 4.500 4.500 4.500 . 0 0 "[ ]" 1 51 2 10 TYR HA 2 11 LEU H 0.000 . 2.700 2.621 2.621 2.621 . 0 0 "[ ]" 1 52 2 10 TYR HB3 2 11 LEU H 0.000 . 3.500 3.488 3.488 3.488 . 0 0 "[ ]" 1 53 2 10 TYR HB2 2 11 LEU H 0.000 . 3.500 2.105 2.105 2.105 . 0 0 "[ ]" 1 54 2 10 TYR QD 2 11 LEU H 0.000 . 5.000 3.219 3.219 3.219 . 0 0 "[ ]" 1 55 2 11 LEU H 2 11 LEU QD 0.000 . 5.000 3.669 3.669 3.669 . 0 0 "[ ]" 1 56 1 3 GLN H 1 3 GLN QG 0.000 . 5.000 3.770 3.770 3.770 . 0 0 "[ ]" 1 57 1 3 GLN H 1 3 GLN HB3 0.000 . 3.500 3.419 3.419 3.419 . 0 0 "[ ]" 1 58 1 3 GLN H 1 3 GLN HB2 0.000 . 3.500 2.132 2.132 2.132 . 0 0 "[ ]" 1 59 1 4 ALA H 1 4 ALA MB 0.000 . 2.700 2.737 2.737 2.737 0.037 1 0 "[ ]" 1 60 1 5 GLU H 1 5 GLU QG 0.000 . 3.500 2.604 2.604 2.604 . 0 0 "[ ]" 1 61 1 5 GLU H 1 5 GLU QB 0.000 . 3.500 3.313 3.313 3.313 . 0 0 "[ ]" 1 62 1 6 GLU H 1 6 GLU QG 0.000 . 3.500 3.487 3.487 3.487 . 0 0 "[ ]" 1 63 1 6 GLU H 1 6 GLU QB 0.000 . 3.500 2.852 2.852 2.852 . 0 0 "[ ]" 1 64 1 7 TRP H 1 7 TRP HE1 0.000 . 5.000 3.865 3.865 3.865 . 0 0 "[ ]" 1 65 1 7 TRP H 1 7 TRP HD1 0.000 . 3.500 2.705 2.705 2.705 . 0 0 "[ ]" 1 66 1 8 TYR H 1 8 TYR HB3 0.000 . 3.500 2.682 2.682 2.682 . 0 0 "[ ]" 1 67 1 8 TYR H 1 8 TYR QD 0.000 . 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 1 68 1 8 TYR H 1 8 TYR HB2 0.000 . 3.500 3.638 3.638 3.638 0.138 1 0 "[ ]" 1 69 1 9 PHE H 1 9 PHE QD 0.000 . 3.500 2.748 2.748 2.748 . 0 0 "[ ]" 1 70 1 11 LYS H 1 11 LYS QB 0.000 . 3.500 2.654 2.654 2.654 . 0 0 "[ ]" 1 71 1 11 LYS H 1 11 LYS QG 0.000 . 2.700 2.370 2.370 2.370 . 0 0 "[ ]" 1 72 1 12 LEU HA 1 12 LEU MD1 0.000 . 3.500 1.770 1.770 1.770 . 0 0 "[ ]" 1 73 1 12 LEU H 1 12 LEU QB 0.000 . 3.500 2.386 2.386 2.386 . 0 0 "[ ]" 1 74 1 12 LEU H 1 12 LEU MD1 0.000 . 5.000 3.974 3.974 3.974 . 0 0 "[ ]" 1 75 1 12 LEU H 1 12 LEU MD2 0.000 . 5.000 4.365 4.365 4.365 . 0 0 "[ ]" 1 76 1 12 LEU H 1 12 LEU HG 0.000 . 5.000 4.545 4.545 4.545 . 0 0 "[ ]" 1 77 1 14 ARG H 1 14 ARG QG 0.000 . 3.500 1.824 1.824 1.824 . 0 0 "[ ]" 1 78 1 14 ARG H 1 14 ARG QB 0.000 . 3.500 2.798 2.798 2.798 . 0 0 "[ ]" 1 79 1 14 ARG H 1 14 ARG QD 0.000 . 5.000 3.781 3.781 3.781 . 0 0 "[ ]" 1 80 1 15 LYS H 1 15 LYS HA 0.000 . 2.700 2.885 2.885 2.885 0.185 1 0 "[ ]" 1 81 1 15 LYS H 1 15 LYS QB 0.000 . 2.700 2.154 2.154 2.154 . 0 0 "[ ]" 1 82 1 16 ASP H 1 16 ASP HA 0.000 . 2.700 2.866 2.866 2.866 0.166 1 0 "[ ]" 1 83 1 16 ASP H 1 16 ASP HB2 0.000 . 2.700 2.247 2.247 2.247 . 0 0 "[ ]" 1 84 1 16 ASP H 1 16 ASP HB3 0.000 . 2.700 2.784 2.784 2.784 0.084 1 0 "[ ]" 1 85 1 17 ALA H 1 17 ALA MB 0.000 . 2.700 2.227 2.227 2.227 . 0 0 "[ ]" 1 86 1 18 GLU H 1 18 GLU HG2 0.000 . 3.500 1.877 1.877 1.877 . 0 0 "[ ]" 1 87 1 18 GLU H 1 18 GLU HG3 0.000 . 3.500 3.016 3.016 3.016 . 0 0 "[ ]" 1 88 1 18 GLU H 1 18 GLU QB 0.000 . 3.500 2.614 2.614 2.614 . 0 0 "[ ]" 1 89 1 19 ARG H 1 19 ARG QB 0.000 . 3.500 2.222 2.222 2.222 . 0 0 "[ ]" 1 90 1 19 ARG H 1 19 ARG QG 0.000 . 5.000 3.845 3.845 3.845 . 0 0 "[ ]" 1 91 1 19 ARG H 1 19 ARG QD 0.000 . 5.000 4.598 4.598 4.598 . 0 0 "[ ]" 1 92 1 19 ARG HA 1 19 ARG QD 0.000 . 3.500 3.341 3.341 3.341 . 0 0 "[ ]" 1 93 1 20 GLN H 1 20 GLN QB 0.000 . 3.500 2.226 2.226 2.226 . 0 0 "[ ]" 1 94 1 20 GLN H 1 20 GLN QG 0.000 . 5.000 3.018 3.018 3.018 . 0 0 "[ ]" 1 95 1 21 LEU H 1 21 LEU QD 0.000 . 2.700 2.702 2.702 2.702 0.002 1 0 "[ ]" 1 96 1 22 LEU H 1 22 LEU HG 0.000 . 2.700 2.105 2.105 2.105 . 0 0 "[ ]" 1 97 1 22 LEU H 1 22 LEU MD2 0.000 . 2.700 2.720 2.720 2.720 0.020 1 0 "[ ]" 1 98 1 23 SER H 1 23 SER QB 0.000 . 2.700 2.270 2.270 2.270 . 0 0 "[ ]" 1 99 1 26 ASN H 1 26 ASN QB 0.000 . 3.500 2.771 2.771 2.771 . 0 0 "[ ]" 1 100 1 28 ARG H 1 28 ARG QB 0.000 . 2.700 2.523 2.523 2.523 . 0 0 "[ ]" 1 101 1 30 THR H 1 30 THR HG1 0.000 . 3.500 2.918 2.918 2.918 . 0 0 "[ ]" 1 102 1 30 THR HG1 1 30 THR MG 0.000 . 2.700 2.639 2.639 2.639 . 0 0 "[ ]" 1 103 1 31 PHE H 1 31 PHE QD 0.000 . 5.000 2.395 2.395 2.395 . 0 0 "[ ]" 1 104 1 32 LEU H 1 32 LEU QB 0.000 . 3.500 2.662 2.662 2.662 . 0 0 "[ ]" 1 105 1 32 LEU H 1 32 LEU MD1 0.000 . 3.500 3.529 3.529 3.529 0.029 1 0 "[ ]" 1 106 1 32 LEU H 1 32 LEU MD2 0.000 . 5.000 3.221 3.221 3.221 . 0 0 "[ ]" 1 107 1 33 ILE H 1 33 ILE HB 0.000 . 3.500 2.620 2.620 2.620 . 0 0 "[ ]" 1 108 1 33 ILE H 1 33 ILE QG 0.000 . 3.500 3.429 3.429 3.429 . 0 0 "[ ]" 1 109 1 33 ILE H 1 33 ILE MD 0.000 . 5.000 4.515 4.515 4.515 . 0 0 "[ ]" 1 110 1 35 GLU H 1 35 GLU QG 0.000 . 2.700 2.793 2.793 2.793 0.093 1 0 "[ ]" 1 111 1 35 GLU H 1 35 GLU HB2 0.000 . 3.500 2.178 2.178 2.178 . 0 0 "[ ]" 1 112 1 36 SER H 1 36 SER HB2 0.000 . 3.500 2.442 2.442 2.442 . 0 0 "[ ]" 1 113 1 36 SER H 1 36 SER HB3 0.000 . 3.500 3.617 3.617 3.617 0.117 1 0 "[ ]" 1 114 1 37 GLU H 1 37 GLU QG 0.000 . 5.000 2.707 2.707 2.707 . 0 0 "[ ]" 1 115 1 37 GLU H 1 37 GLU QB 0.000 . 3.500 2.356 2.356 2.356 . 0 0 "[ ]" 1 116 1 38 THR H 1 38 THR MG 0.000 . 3.500 2.331 2.331 2.331 . 0 0 "[ ]" 1 117 1 39 THR H 1 39 THR HB 0.000 . 2.700 2.722 2.722 2.722 0.022 1 0 "[ ]" 1 118 1 39 THR H 1 39 THR MG 0.000 . 3.500 2.342 2.342 2.342 . 0 0 "[ ]" 1 119 1 40 LYS H 1 40 LYS HA 0.000 . 2.700 2.756 2.756 2.756 0.056 1 0 "[ ]" 1 120 1 40 LYS H 1 40 LYS QB 0.000 . 2.700 2.777 2.777 2.777 0.077 1 0 "[ ]" 1 121 1 40 LYS H 1 40 LYS QG 0.000 . 2.700 1.802 1.802 1.802 . 0 0 "[ ]" 1 122 1 41 GLY H 1 41 GLY HA2 0.000 . 2.700 2.731 2.731 2.731 0.031 1 0 "[ ]" 1 123 1 42 ALA H 1 42 ALA MB 0.000 . 2.700 2.093 2.093 2.093 . 0 0 "[ ]" 1 124 1 43 TYR H 1 43 TYR HB3 0.000 . 3.500 3.354 3.354 3.354 . 0 0 "[ ]" 1 125 1 45 LEU H 1 45 LEU QB 0.000 . 3.500 2.643 2.643 2.643 . 0 0 "[ ]" 1 126 1 45 LEU H 1 45 LEU HG 0.000 . 5.000 4.327 4.327 4.327 . 0 0 "[ ]" 1 127 1 46 SER H 1 46 SER HB3 0.000 . 3.500 3.482 3.482 3.482 . 0 0 "[ ]" 1 128 1 46 SER H 1 46 SER HB2 0.000 . 3.500 3.088 3.088 3.088 . 0 0 "[ ]" 1 129 1 47 ILE H 1 47 ILE MD 0.000 . 5.000 4.160 4.160 4.160 . 0 0 "[ ]" 1 130 1 48 ARG H 1 48 ARG QD 0.000 . 5.000 4.440 4.440 4.440 . 0 0 "[ ]" 1 131 1 49 ASP H 1 49 ASP HB2 0.000 . 3.500 3.425 3.425 3.425 . 0 0 "[ ]" 1 132 1 50 TRP HB2 1 50 TRP HD1 0.000 . 3.500 2.568 2.568 2.568 . 0 0 "[ ]" 1 133 1 50 TRP HA 1 50 TRP HD1 0.000 . 3.500 3.546 3.546 3.546 0.046 1 0 "[ ]" 1 134 1 50 TRP HA 1 50 TRP HE3 0.000 . 5.000 4.251 4.251 4.251 . 0 0 "[ ]" 1 135 1 50 TRP H 1 50 TRP HB3 0.000 . 3.500 2.284 2.284 2.284 . 0 0 "[ ]" 1 136 1 50 TRP H 1 50 TRP HB2 0.000 . 3.500 2.930 2.930 2.930 . 0 0 "[ ]" 1 137 1 53 MET H 1 53 MET HA 0.000 . 2.700 2.888 2.888 2.888 0.188 1 0 "[ ]" 1 138 1 53 MET H 1 53 MET ME 0.000 . 2.700 1.975 1.975 1.975 . 0 0 "[ ]" 1 139 1 53 MET HA 1 53 MET ME 0.000 . 5.000 3.374 3.374 3.374 . 0 0 "[ ]" 1 140 1 53 MET HB3 1 53 MET ME 0.000 . 5.000 1.846 1.846 1.846 . 0 0 "[ ]" 1 141 1 53 MET HB2 1 53 MET ME 0.000 . 5.000 3.317 3.317 3.317 . 0 0 "[ ]" 1 142 1 53 MET H 1 53 MET QG 0.000 . 3.500 2.689 2.689 2.689 . 0 0 "[ ]" 1 143 1 54 LYS H 1 54 LYS HA 0.000 . 2.700 2.847 2.847 2.847 0.147 1 0 "[ ]" 1 144 1 54 LYS H 1 54 LYS QG 0.000 . 2.700 2.607 2.607 2.607 . 0 0 "[ ]" 1 145 1 55 GLY H 1 55 GLY HA2 0.000 . 2.700 2.524 2.524 2.524 . 0 0 "[ ]" 1 146 1 55 GLY H 1 55 GLY HA3 0.000 . 2.700 2.952 2.952 2.952 0.252 1 0 "[ ]" 1 147 1 56 ASP H 1 56 ASP HB3 0.000 . 3.500 3.574 3.574 3.574 0.074 1 0 "[ ]" 1 148 1 56 ASP H 1 56 ASP HB2 0.000 . 3.500 2.856 2.856 2.856 . 0 0 "[ ]" 1 149 1 57 HIS HA 1 57 HIS HD2 0.000 . 3.500 1.959 1.959 1.959 . 0 0 "[ ]" 1 150 1 58 VAL H 1 58 VAL MG2 0.000 . 3.500 3.585 3.585 3.585 0.085 1 0 "[ ]" 1 151 1 60 HIS H 1 60 HIS HD2 0.000 . 5.000 3.430 3.430 3.430 . 0 0 "[ ]" 1 152 1 60 HIS HA 1 60 HIS HD2 0.000 . 5.000 4.531 4.531 4.531 . 0 0 "[ ]" 1 153 1 61 TYR HA 1 61 TYR QD 0.000 . 3.500 2.916 2.916 2.916 . 0 0 "[ ]" 1 154 1 61 TYR H 1 61 TYR QB 0.000 . 2.700 2.524 2.524 2.524 . 0 0 "[ ]" 1 155 1 62 LYS H 1 62 LYS QG 0.000 . 5.000 3.989 3.989 3.989 . 0 0 "[ ]" 1 156 1 63 ILE H 1 63 ILE HB 0.000 . 3.500 2.265 2.265 2.265 . 0 0 "[ ]" 1 157 1 63 ILE H 1 63 ILE HG13 0.000 . 5.000 3.365 3.365 3.365 . 0 0 "[ ]" 1 158 1 63 ILE H 1 63 ILE HG12 0.000 . 5.000 4.389 4.389 4.389 . 0 0 "[ ]" 1 159 1 63 ILE H 1 63 ILE MD 0.000 . 5.000 2.953 2.953 2.953 . 0 0 "[ ]" 1 160 1 63 ILE HA 1 63 ILE MG 0.000 . 3.500 2.603 2.603 2.603 . 0 0 "[ ]" 1 161 1 63 ILE HA 1 63 ILE MD 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1 162 1 64 ARG H 1 64 ARG QD 0.000 . 3.500 3.497 3.497 3.497 . 0 0 "[ ]" 1 163 1 65 LYS H 1 65 LYS HG3 0.000 . 5.000 4.904 4.904 4.904 . 0 0 "[ ]" 1 164 1 65 LYS H 1 65 LYS HG2 0.000 . 5.000 4.394 4.394 4.394 . 0 0 "[ ]" 1 165 1 66 LEU H 1 66 LEU QB 0.000 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1 166 1 66 LEU H 1 66 LEU HG 0.000 . 5.000 4.050 4.050 4.050 . 0 0 "[ ]" 1 167 1 66 LEU H 1 66 LEU MD1 0.000 . 3.500 3.319 3.319 3.319 . 0 0 "[ ]" 1 168 1 66 LEU H 1 66 LEU MD2 0.000 . 3.500 1.841 1.841 1.841 . 0 0 "[ ]" 1 169 1 67 ASP H 1 67 ASP HB3 0.000 . 3.500 3.365 3.365 3.365 . 0 0 "[ ]" 1 170 1 67 ASP H 1 67 ASP HB2 0.000 . 3.500 2.097 2.097 2.097 . 0 0 "[ ]" 1 171 1 68 ASN H 1 68 ASN QB 0.000 . 2.700 2.450 2.450 2.450 . 0 0 "[ ]" 1 172 1 69 GLY H 1 69 GLY HA2 0.000 . 2.700 2.427 2.427 2.427 . 0 0 "[ ]" 1 173 1 70 GLY H 1 70 GLY HA2 0.000 . 2.700 2.886 2.886 2.886 0.186 1 0 "[ ]" 1 174 1 71 TYR H 1 71 TYR QD 0.000 . 3.500 3.612 3.612 3.612 0.112 1 0 "[ ]" 1 175 1 71 TYR H 1 71 TYR HB2 0.000 . 3.500 2.167 2.167 2.167 . 0 0 "[ ]" 1 176 1 72 TYR H 1 72 TYR QD 0.000 . 3.500 2.837 2.837 2.837 . 0 0 "[ ]" 1 177 1 72 TYR H 1 72 TYR QE 0.000 . 5.000 4.193 4.193 4.193 . 0 0 "[ ]" 1 178 1 73 ILE H 1 73 ILE MD 0.000 . 5.000 3.597 3.597 3.597 . 0 0 "[ ]" 1 179 1 74 THR H 1 74 THR MG 0.000 . 3.500 2.088 2.088 2.088 . 0 0 "[ ]" 1 180 1 75 THR HA 1 75 THR MG 0.000 . 2.700 2.324 2.324 2.324 . 0 0 "[ ]" 1 181 1 76 ARG H 1 76 ARG QD 0.000 . 5.000 4.438 4.438 4.438 . 0 0 "[ ]" 1 182 1 77 ALA H 1 77 ALA MB 0.000 . 2.700 2.723 2.723 2.723 0.023 1 0 "[ ]" 1 183 1 78 GLN H 1 78 GLN HG2 0.000 . 3.500 1.819 1.819 1.819 . 0 0 "[ ]" 1 184 1 78 GLN H 1 78 GLN HG3 0.000 . 5.000 3.472 3.472 3.472 . 0 0 "[ ]" 1 185 1 78 GLN H 1 78 GLN HB2 0.000 . 3.500 3.618 3.618 3.618 0.118 1 0 "[ ]" 1 186 1 78 GLN H 1 78 GLN HB3 0.000 . 3.500 3.459 3.459 3.459 . 0 0 "[ ]" 1 187 1 79 PHE H 1 79 PHE QD 0.000 . 3.500 2.905 2.905 2.905 . 0 0 "[ ]" 1 188 1 79 PHE HA 1 79 PHE QD 0.000 . 3.500 3.047 3.047 3.047 . 0 0 "[ ]" 1 189 1 79 PHE H 1 79 PHE QB 0.000 . 3.500 2.701 2.701 2.701 . 0 0 "[ ]" 1 190 1 79 PHE H 1 79 PHE QE 0.000 . 5.000 5.089 5.089 5.089 0.089 1 0 "[ ]" 1 191 1 80 GLU H 1 80 GLU HG3 0.000 . 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 1 192 1 80 GLU H 1 80 GLU HG2 0.000 . 3.500 1.954 1.954 1.954 . 0 0 "[ ]" 1 193 1 80 GLU H 1 80 GLU QB 0.000 . 2.700 2.784 2.784 2.784 0.084 1 0 "[ ]" 1 194 1 81 THR H 1 81 THR MG 0.000 . 3.500 2.180 2.180 2.180 . 0 0 "[ ]" 1 195 1 81 THR H 1 81 THR HG1 0.000 . 5.000 3.914 3.914 3.914 . 0 0 "[ ]" 1 196 1 82 LEU H 1 82 LEU QB 0.000 . 3.500 2.411 2.411 2.411 . 0 0 "[ ]" 1 197 1 82 LEU H 1 82 LEU HG 0.000 . 3.500 2.571 2.571 2.571 . 0 0 "[ ]" 1 198 1 82 LEU H 1 82 LEU MD1 0.000 . 5.000 2.814 2.814 2.814 . 0 0 "[ ]" 1 199 1 82 LEU H 1 82 LEU MD2 0.000 . 5.000 4.020 4.020 4.020 . 0 0 "[ ]" 1 200 1 83 GLN H 1 83 GLN QG 0.000 . 5.000 3.736 3.736 3.736 . 0 0 "[ ]" 1 201 1 83 GLN H 1 83 GLN QB 0.000 . 3.500 2.144 2.144 2.144 . 0 0 "[ ]" 1 202 1 84 GLN H 1 84 GLN HE21 0.000 . 5.000 2.581 2.581 2.581 . 0 0 "[ ]" 1 203 1 84 GLN H 1 84 GLN QG 0.000 . 3.500 2.838 2.838 2.838 . 0 0 "[ ]" 1 204 1 84 GLN H 1 84 GLN QB 0.000 . 3.500 2.313 2.313 2.313 . 0 0 "[ ]" 1 205 1 85 LEU H 1 85 LEU HG 0.000 . 3.500 3.049 3.049 3.049 . 0 0 "[ ]" 1 206 1 85 LEU H 1 85 LEU MD2 0.000 . 5.000 3.205 3.205 3.205 . 0 0 "[ ]" 1 207 1 85 LEU H 1 85 LEU MD1 0.000 . 5.000 4.247 4.247 4.247 . 0 0 "[ ]" 1 208 1 87 GLN H 1 87 GLN HA 0.000 . 2.700 2.880 2.880 2.880 0.180 1 0 "[ ]" 1 209 1 87 GLN H 1 87 GLN QG 0.000 . 5.000 3.951 3.951 3.951 . 0 0 "[ ]" 1 210 1 88 HIS H 1 88 HIS HA 0.000 . 2.700 2.886 2.886 2.886 0.186 1 0 "[ ]" 1 211 1 88 HIS H 1 88 HIS HB3 0.000 . 2.700 2.770 2.770 2.770 0.070 1 0 "[ ]" 1 212 1 88 HIS H 1 88 HIS HB2 0.000 . 2.700 2.313 2.313 2.313 . 0 0 "[ ]" 1 213 1 89 TYR H 1 89 TYR HB3 0.000 . 3.500 3.612 3.612 3.612 0.112 1 0 "[ ]" 1 214 1 89 TYR H 1 89 TYR HB2 0.000 . 3.500 2.400 2.400 2.400 . 0 0 "[ ]" 1 215 1 89 TYR H 1 89 TYR QE 0.000 . 5.000 4.114 4.114 4.114 . 0 0 "[ ]" 1 216 1 90 SER H 1 90 SER HA 0.000 . 2.700 2.821 2.821 2.821 0.121 1 0 "[ ]" 1 217 1 90 SER H 1 90 SER HB3 0.000 . 3.500 3.328 3.328 3.328 . 0 0 "[ ]" 1 218 1 90 SER H 1 90 SER HB2 0.000 . 3.500 2.084 2.084 2.084 . 0 0 "[ ]" 1 219 1 91 GLU H 1 91 GLU HG3 0.000 . 3.500 2.592 2.592 2.592 . 0 0 "[ ]" 1 220 1 91 GLU H 1 91 GLU HG2 0.000 . 3.500 2.622 2.622 2.622 . 0 0 "[ ]" 1 221 1 91 GLU H 1 91 GLU QB 0.000 . 2.700 2.662 2.662 2.662 . 0 0 "[ ]" 1 222 1 92 ARG H 1 92 ARG HG2 0.000 . 5.000 3.610 3.610 3.610 . 0 0 "[ ]" 1 223 1 92 ARG H 1 92 ARG HG3 0.000 . 5.000 2.797 2.797 2.797 . 0 0 "[ ]" 1 224 1 92 ARG H 1 92 ARG QD 0.000 . 5.000 4.501 4.501 4.501 . 0 0 "[ ]" 1 225 1 93 ALA H 1 93 ALA MB 0.000 . 2.700 2.293 2.293 2.293 . 0 0 "[ ]" 1 226 1 94 ALA H 1 94 ALA HA 0.000 . 2.700 2.384 2.384 2.384 . 0 0 "[ ]" 1 227 1 96 LEU H 1 96 LEU QB 0.000 . 3.500 2.441 2.441 2.441 . 0 0 "[ ]" 1 228 1 96 LEU H 1 96 LEU HG 0.000 . 3.500 3.585 3.585 3.585 0.085 1 0 "[ ]" 1 229 1 96 LEU H 1 96 LEU MD2 0.000 . 3.500 1.675 1.675 1.675 . 0 0 "[ ]" 1 230 1 96 LEU H 1 96 LEU MD1 0.000 . 3.500 3.627 3.627 3.627 0.127 1 0 "[ ]" 1 231 1 97 SER H 1 97 SER QB 0.000 . 3.500 2.087 2.087 2.087 . 0 0 "[ ]" 1 232 1 99 ARG H 1 99 ARG QD 0.000 . 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1 233 1 100 LEU H 1 100 LEU HG 0.000 . 3.500 1.694 1.694 1.694 . 0 0 "[ ]" 1 234 1 100 LEU H 1 100 LEU MD1 0.000 . 5.000 2.146 2.146 2.146 . 0 0 "[ ]" 1 235 1 100 LEU H 1 100 LEU MD2 0.000 . 3.500 3.434 3.434 3.434 . 0 0 "[ ]" 1 236 1 101 VAL H 1 101 VAL HB 0.000 . 3.500 3.577 3.577 3.577 0.077 1 0 "[ ]" 1 237 1 101 VAL H 1 101 VAL MG2 0.000 . 3.500 1.815 1.815 1.815 . 0 0 "[ ]" 1 238 1 102 VAL H 1 102 VAL HB 0.000 . 3.500 2.216 2.216 2.216 . 0 0 "[ ]" 1 239 1 104 SER H 1 104 SER HB2 0.000 . 3.500 2.645 2.645 2.645 . 0 0 "[ ]" 1 240 1 105 HIS H 1 105 HIS HD2 0.000 . 3.500 2.271 2.271 2.271 . 0 0 "[ ]" 1 241 1 106 LYS H 1 106 LYS HA 0.000 . 2.700 2.746 2.746 2.746 0.046 1 0 "[ ]" 1 242 1 106 LYS H 1 106 LYS HB3 0.000 . 3.500 2.317 2.317 2.317 . 0 0 "[ ]" 1 243 1 106 LYS H 1 106 LYS HB2 0.000 . 3.500 3.574 3.574 3.574 0.074 1 0 "[ ]" 1 244 1 2 ILE HA 1 3 GLN H 0.000 . 3.500 2.763 2.763 2.763 . 0 0 "[ ]" 1 245 1 2 ILE MG 1 3 GLN H 0.000 . 5.000 3.457 3.457 3.457 . 0 0 "[ ]" 1 246 1 3 GLN HA 1 4 ALA H 0.000 . 3.500 3.527 3.527 3.527 0.027 1 0 "[ ]" 1 247 1 3 GLN HB2 1 4 ALA H 0.000 . 5.000 3.173 3.173 3.173 . 0 0 "[ ]" 1 248 1 3 GLN HB3 1 4 ALA H 0.000 . 5.000 3.021 3.021 3.021 . 0 0 "[ ]" 1 249 1 3 GLN H 1 4 ALA H 0.000 . 3.500 2.921 2.921 2.921 . 0 0 "[ ]" 1 250 1 4 ALA HA 1 5 GLU H 0.000 . 3.500 3.026 3.026 3.026 . 0 0 "[ ]" 1 251 1 4 ALA MB 1 5 GLU H 0.000 . 3.500 3.585 3.585 3.585 0.085 1 0 "[ ]" 1 252 1 5 GLU HA 1 6 GLU H 0.000 . 5.000 2.863 2.863 2.863 . 0 0 "[ ]" 1 253 1 5 GLU H 1 6 GLU H 0.000 . 5.000 2.136 2.136 2.136 . 0 0 "[ ]" 1 254 1 5 GLU QB 1 6 GLU H 0.000 . 5.000 4.087 4.087 4.087 . 0 0 "[ ]" 1 255 1 5 GLU HG2 1 6 GLU H 0.000 . 5.000 3.835 3.835 3.835 . 0 0 "[ ]" 1 256 1 6 GLU H 1 7 TRP HD1 0.000 . 5.000 5.067 5.067 5.067 0.067 1 0 "[ ]" 1 257 1 6 GLU H 1 7 TRP H 0.000 . 5.000 2.600 2.600 2.600 . 0 0 "[ ]" 1 258 1 6 GLU HA 1 7 TRP H 0.000 . 3.500 3.553 3.553 3.553 0.053 1 0 "[ ]" 1 259 1 6 GLU QB 1 7 TRP H 0.000 . 3.500 2.087 2.087 2.087 . 0 0 "[ ]" 1 260 1 7 TRP H 1 8 TYR HB2 0.000 . 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 1 261 1 7 TRP H 1 8 TYR H 0.000 . 3.500 2.099 2.099 2.099 . 0 0 "[ ]" 1 262 1 7 TRP HB3 1 8 TYR H 0.000 . 5.000 4.442 4.442 4.442 . 0 0 "[ ]" 1 263 1 7 TRP HA 1 8 TYR H 0.000 . 5.000 3.294 3.294 3.294 . 0 0 "[ ]" 1 264 1 7 TRP HZ3 1 8 TYR QD 0.000 . 3.500 3.508 3.508 3.508 0.008 1 0 "[ ]" 1 265 1 8 TYR H 1 9 PHE QD 0.000 . 5.000 3.332 3.332 3.332 . 0 0 "[ ]" 1 266 1 8 TYR QD 1 9 PHE H 0.000 . 5.000 3.637 3.637 3.637 . 0 0 "[ ]" 1 267 1 8 TYR QD 1 9 PHE HA 0.000 . 5.000 4.174 4.174 4.174 . 0 0 "[ ]" 1 268 1 8 TYR HA 1 9 PHE H 0.000 . 2.700 2.167 2.167 2.167 . 0 0 "[ ]" 1 269 1 8 TYR HB2 1 9 PHE H 0.000 . 5.000 3.983 3.983 3.983 . 0 0 "[ ]" 1 270 1 9 PHE H 1 10 GLY H 0.000 . 5.000 2.277 2.277 2.277 . 0 0 "[ ]" 1 271 1 9 PHE HA 1 10 GLY H 0.000 . 3.500 3.556 3.556 3.556 0.056 1 0 "[ ]" 1 272 1 10 GLY H 1 11 LYS H 0.000 . 5.000 4.109 4.109 4.109 . 0 0 "[ ]" 1 273 1 10 GLY H 1 11 LYS QG 0.000 . 5.000 5.094 5.094 5.094 0.094 1 0 "[ ]" 1 274 1 10 GLY HA3 1 11 LYS H 0.000 . 3.500 2.170 2.170 2.170 . 0 0 "[ ]" 1 275 1 10 GLY HA2 1 11 LYS H 0.000 . 3.500 3.248 3.248 3.248 . 0 0 "[ ]" 1 276 1 11 LYS H 1 12 LEU H 0.000 . 3.500 3.530 3.530 3.530 0.030 1 0 "[ ]" 1 277 1 11 LYS H 1 12 LEU HA 0.000 . 5.000 4.754 4.754 4.754 . 0 0 "[ ]" 1 278 1 11 LYS H 1 12 LEU MD1 0.000 . 5.000 5.037 5.037 5.037 0.037 1 0 "[ ]" 1 279 1 11 LYS HA 1 12 LEU H 0.000 . 2.700 2.460 2.460 2.460 . 0 0 "[ ]" 1 280 1 11 LYS QB 1 12 LEU H 0.000 . 5.000 3.891 3.891 3.891 . 0 0 "[ ]" 1 281 1 12 LEU H 1 13 GLY H 0.000 . 5.000 4.567 4.567 4.567 . 0 0 "[ ]" 1 282 1 12 LEU HA 1 13 GLY H 0.000 . 2.700 2.485 2.485 2.485 . 0 0 "[ ]" 1 283 1 12 LEU HG 1 13 GLY H 0.000 . 3.500 1.828 1.828 1.828 . 0 0 "[ ]" 1 284 1 12 LEU QB 1 13 GLY H 0.000 . 3.500 3.163 3.163 3.163 . 0 0 "[ ]" 1 285 1 12 LEU MD1 1 13 GLY H 0.000 . 2.700 1.870 1.870 1.870 . 0 0 "[ ]" 1 286 1 12 LEU MD2 1 13 GLY H 0.000 . 3.500 3.549 3.549 3.549 0.049 1 0 "[ ]" 1 287 1 13 GLY H 1 14 ARG H 0.000 . 5.000 4.327 4.327 4.327 . 0 0 "[ ]" 1 288 1 13 GLY HA3 1 14 ARG H 0.000 . 3.500 2.409 2.409 2.409 . 0 0 "[ ]" 1 289 1 13 GLY HA2 1 14 ARG H 0.000 . 3.500 2.821 2.821 2.821 . 0 0 "[ ]" 1 290 1 14 ARG H 1 15 LYS H 0.000 . 3.500 2.298 2.298 2.298 . 0 0 "[ ]" 1 291 1 14 ARG HA 1 15 LYS H 0.000 . 3.500 3.452 3.452 3.452 . 0 0 "[ ]" 1 292 1 14 ARG QB 1 15 LYS H 0.000 . 3.500 3.602 3.602 3.602 0.102 1 0 "[ ]" 1 293 1 14 ARG QD 1 15 LYS H 0.000 . 3.500 3.434 3.434 3.434 . 0 0 "[ ]" 1 294 1 15 LYS H 1 16 ASP H 0.000 . 3.500 2.478 2.478 2.478 . 0 0 "[ ]" 1 295 1 15 LYS H 1 16 ASP HA 0.000 . 5.000 5.130 5.130 5.130 0.130 1 0 "[ ]" 1 296 1 15 LYS H 1 16 ASP HB2 0.000 . 5.000 4.537 4.537 4.537 . 0 0 "[ ]" 1 297 1 15 LYS H 1 16 ASP HB3 0.000 . 5.000 5.033 5.033 5.033 0.033 1 0 "[ ]" 1 298 1 15 LYS HA 1 16 ASP H 0.000 . 3.500 3.544 3.544 3.544 0.044 1 0 "[ ]" 1 299 1 15 LYS QB 1 16 ASP H 0.000 . 2.700 2.646 2.646 2.646 . 0 0 "[ ]" 1 300 1 16 ASP H 1 17 ALA HA 0.000 . 5.000 5.074 5.074 5.074 0.074 1 0 "[ ]" 1 301 1 16 ASP H 1 17 ALA MB 0.000 . 5.000 4.103 4.103 4.103 . 0 0 "[ ]" 1 302 1 16 ASP H 1 17 ALA H 0.000 . 3.500 2.392 2.392 2.392 . 0 0 "[ ]" 1 303 1 16 ASP HA 1 17 ALA H 0.000 . 3.500 3.483 3.483 3.483 . 0 0 "[ ]" 1 304 1 16 ASP HB2 1 17 ALA H 0.000 . 3.500 3.612 3.612 3.612 0.112 1 0 "[ ]" 1 305 1 16 ASP HB3 1 17 ALA H 0.000 . 3.500 2.751 2.751 2.751 . 0 0 "[ ]" 1 306 1 17 ALA H 1 18 GLU H 0.000 . 3.500 2.661 2.661 2.661 . 0 0 "[ ]" 1 307 1 17 ALA HA 1 18 GLU H 0.000 . 3.500 3.550 3.550 3.550 0.050 1 0 "[ ]" 1 308 1 17 ALA MB 1 18 GLU H 0.000 . 3.500 2.537 2.537 2.537 . 0 0 "[ ]" 1 309 1 17 ALA MB 1 18 GLU QG 0.000 . 5.000 3.864 3.864 3.864 . 0 0 "[ ]" 1 310 1 18 GLU H 1 19 ARG H 0.000 . 3.500 2.658 2.658 2.658 . 0 0 "[ ]" 1 311 1 18 GLU HG2 1 19 ARG H 0.000 . 5.000 2.552 2.552 2.552 . 0 0 "[ ]" 1 312 1 18 GLU HG3 1 19 ARG H 0.000 . 3.500 1.871 1.871 1.871 . 0 0 "[ ]" 1 313 1 18 GLU HA 1 19 ARG H 0.000 . 5.000 3.563 3.563 3.563 . 0 0 "[ ]" 1 314 1 18 GLU QB 1 19 ARG H 0.000 . 3.500 3.337 3.337 3.337 . 0 0 "[ ]" 1 315 1 19 ARG H 1 20 GLN H 0.000 . 3.500 2.401 2.401 2.401 . 0 0 "[ ]" 1 316 1 19 ARG HA 1 20 GLN H 0.000 . 3.500 3.371 3.371 3.371 . 0 0 "[ ]" 1 317 1 19 ARG QB 1 20 GLN H 0.000 . 5.000 3.242 3.242 3.242 . 0 0 "[ ]" 1 318 1 19 ARG QG 1 20 GLN H 0.000 . 5.000 4.636 4.636 4.636 . 0 0 "[ ]" 1 319 1 19 ARG QD 1 20 GLN H 0.000 . 5.000 4.732 4.732 4.732 . 0 0 "[ ]" 1 320 1 20 GLN H 1 21 LEU H 0.000 . 3.500 2.280 2.280 2.280 . 0 0 "[ ]" 1 321 1 20 GLN QB 1 21 LEU H 0.000 . 3.500 2.881 2.881 2.881 . 0 0 "[ ]" 1 322 1 20 GLN QG 1 21 LEU H 0.000 . 5.000 4.389 4.389 4.389 . 0 0 "[ ]" 1 323 1 21 LEU HA 1 22 LEU H 0.000 . 3.500 3.557 3.557 3.557 0.057 1 0 "[ ]" 1 324 1 22 LEU H 1 23 SER H 0.000 . 3.500 2.603 2.603 2.603 . 0 0 "[ ]" 1 325 1 22 LEU HG 1 23 SER H 0.000 . 5.000 4.074 4.074 4.074 . 0 0 "[ ]" 1 326 1 22 LEU MD2 1 23 SER H 0.000 . 5.000 4.372 4.372 4.372 . 0 0 "[ ]" 1 327 1 22 LEU HA 1 23 SER H 0.000 . 5.000 3.568 3.568 3.568 . 0 0 "[ ]" 1 328 1 24 PHE HB3 1 25 GLY H 0.000 . 5.000 4.205 4.205 4.205 . 0 0 "[ ]" 1 329 1 24 PHE HB2 1 25 GLY H 0.000 . 5.000 4.573 4.573 4.573 . 0 0 "[ ]" 1 330 1 24 PHE QD 1 25 GLY H 0.000 . 5.000 3.401 3.401 3.401 . 0 0 "[ ]" 1 331 1 24 PHE HA 1 25 GLY H 0.000 . 3.500 2.201 2.201 2.201 . 0 0 "[ ]" 1 332 1 25 GLY H 1 26 ASN H 0.000 . 3.500 3.035 3.035 3.035 . 0 0 "[ ]" 1 333 1 25 GLY HA3 1 26 ASN H 0.000 . 3.500 2.375 2.375 2.375 . 0 0 "[ ]" 1 334 1 25 GLY HA2 1 26 ASN H 0.000 . 3.500 3.540 3.540 3.540 0.040 1 0 "[ ]" 1 335 1 27 PRO HA 1 28 ARG H 0.000 . 3.500 2.841 2.841 2.841 . 0 0 "[ ]" 1 336 1 27 PRO QB 1 28 ARG H 0.000 . 3.500 1.861 1.861 1.861 . 0 0 "[ ]" 1 337 1 28 ARG H 1 29 GLY H 0.000 . 5.000 4.645 4.645 4.645 . 0 0 "[ ]" 1 338 1 28 ARG HA 1 29 GLY H 0.000 . 3.500 2.474 2.474 2.474 . 0 0 "[ ]" 1 339 1 28 ARG QB 1 29 GLY H 0.000 . 3.500 2.457 2.457 2.457 . 0 0 "[ ]" 1 340 1 29 GLY H 1 30 THR H 0.000 . 3.500 2.455 2.455 2.455 . 0 0 "[ ]" 1 341 1 29 GLY H 1 30 THR HG1 0.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1 342 1 29 GLY HA3 1 30 THR H 0.000 . 5.000 3.358 3.358 3.358 . 0 0 "[ ]" 1 343 1 29 GLY HA2 1 30 THR H 0.000 . 3.500 3.226 3.226 3.226 . 0 0 "[ ]" 1 344 1 30 THR HA 1 31 PHE H 0.000 . 5.000 2.206 2.206 2.206 . 0 0 "[ ]" 1 345 1 30 THR HB 1 31 PHE H 0.000 . 5.000 4.382 4.382 4.382 . 0 0 "[ ]" 1 346 1 30 THR HG1 1 31 PHE H 0.000 . 5.000 4.488 4.488 4.488 . 0 0 "[ ]" 1 347 1 31 PHE H 1 32 LEU H 0.000 . 5.000 4.250 4.250 4.250 . 0 0 "[ ]" 1 348 1 31 PHE HA 1 32 LEU H 0.000 . 2.700 2.227 2.227 2.227 . 0 0 "[ ]" 1 349 1 31 PHE HB3 1 32 LEU H 0.000 . 5.000 3.775 3.775 3.775 . 0 0 "[ ]" 1 350 1 31 PHE HB2 1 32 LEU H 0.000 . 5.000 4.503 4.503 4.503 . 0 0 "[ ]" 1 351 1 31 PHE QD 1 32 LEU H 0.000 . 5.000 4.658 4.658 4.658 . 0 0 "[ ]" 1 352 1 32 LEU H 1 33 ILE H 0.000 . 5.000 4.493 4.493 4.493 . 0 0 "[ ]" 1 353 1 32 LEU MD1 1 33 ILE H 0.000 . 3.500 2.022 2.022 2.022 . 0 0 "[ ]" 1 354 1 32 LEU MD2 1 33 ILE H 0.000 . 5.000 4.055 4.055 4.055 . 0 0 "[ ]" 1 355 1 33 ILE HA 1 34 ARG H 0.000 . 2.700 2.509 2.509 2.509 . 0 0 "[ ]" 1 356 1 33 ILE HB 1 34 ARG H 0.000 . 5.000 3.789 3.789 3.789 . 0 0 "[ ]" 1 357 1 33 ILE QG 1 34 ARG H 0.000 . 5.000 3.466 3.466 3.466 . 0 0 "[ ]" 1 358 1 33 ILE MG 1 34 ARG H 0.000 . 5.000 1.750 1.750 1.750 . 0 0 "[ ]" 1 359 1 33 ILE MD 1 34 ARG H 0.000 . 5.000 4.003 4.003 4.003 . 0 0 "[ ]" 1 360 1 33 ILE H 1 34 ARG H 0.000 . 5.000 4.464 4.464 4.464 . 0 0 "[ ]" 1 361 1 34 ARG H 1 35 GLU H 0.000 . 5.000 4.308 4.308 4.308 . 0 0 "[ ]" 1 362 1 34 ARG HA 1 35 GLU H 0.000 . 2.700 2.388 2.388 2.388 . 0 0 "[ ]" 1 363 1 35 GLU H 1 36 SER H 0.000 . 5.000 4.591 4.591 4.591 . 0 0 "[ ]" 1 364 1 35 GLU HA 1 36 SER H 0.000 . 2.700 2.193 2.193 2.193 . 0 0 "[ ]" 1 365 1 35 GLU QG 1 36 SER H 0.000 . 3.500 3.607 3.607 3.607 0.107 1 0 "[ ]" 1 366 1 35 GLU HB3 1 36 SER H 0.000 . 5.000 3.353 3.353 3.353 . 0 0 "[ ]" 1 367 1 35 GLU HB2 1 36 SER H 0.000 . 5.000 4.382 4.382 4.382 . 0 0 "[ ]" 1 368 1 36 SER HA 1 37 GLU H 0.000 . 3.500 2.195 2.195 2.195 . 0 0 "[ ]" 1 369 1 36 SER HB2 1 37 GLU H 0.000 . 5.000 4.239 4.239 4.239 . 0 0 "[ ]" 1 370 1 36 SER HB3 1 37 GLU H 0.000 . 5.000 3.347 3.347 3.347 . 0 0 "[ ]" 1 371 1 37 GLU H 1 38 THR H 0.000 . 3.500 2.584 2.584 2.584 . 0 0 "[ ]" 1 372 1 37 GLU HA 1 38 THR H 0.000 . 3.500 3.136 3.136 3.136 . 0 0 "[ ]" 1 373 1 37 GLU QG 1 38 THR H 0.000 . 5.000 4.383 4.383 4.383 . 0 0 "[ ]" 1 374 1 37 GLU QB 1 38 THR H 0.000 . 3.500 3.549 3.549 3.549 0.049 1 0 "[ ]" 1 375 1 38 THR H 1 39 THR H 0.000 . 2.700 2.420 2.420 2.420 . 0 0 "[ ]" 1 376 1 38 THR HA 1 39 THR H 0.000 . 3.500 3.531 3.531 3.531 0.031 1 0 "[ ]" 1 377 1 38 THR HB 1 39 THR H 0.000 . 3.500 3.600 3.600 3.600 0.100 1 0 "[ ]" 1 378 1 38 THR MG 1 39 THR H 0.000 . 3.500 1.820 1.820 1.820 . 0 0 "[ ]" 1 379 1 39 THR H 1 40 LYS H 0.000 . 5.000 4.468 4.468 4.468 . 0 0 "[ ]" 1 380 1 39 THR HA 1 40 LYS H 0.000 . 2.700 2.701 2.701 2.701 0.001 1 0 "[ ]" 1 381 1 39 THR HB 1 40 LYS H 0.000 . 5.000 3.711 3.711 3.711 . 0 0 "[ ]" 1 382 1 39 THR MG 1 40 LYS H 0.000 . 2.700 2.475 2.475 2.475 . 0 0 "[ ]" 1 383 1 40 LYS HA 1 41 GLY H 0.000 . 3.500 3.510 3.510 3.510 0.010 1 0 "[ ]" 1 384 1 40 LYS H 1 41 GLY H 0.000 . 3.500 2.840 2.840 2.840 . 0 0 "[ ]" 1 385 1 40 LYS QB 1 41 GLY H 0.000 . 2.700 2.588 2.588 2.588 . 0 0 "[ ]" 1 386 1 40 LYS QG 1 41 GLY H 0.000 . 3.500 3.565 3.565 3.565 0.065 1 0 "[ ]" 1 387 1 41 GLY H 1 42 ALA H 0.000 . 2.700 2.657 2.657 2.657 . 0 0 "[ ]" 1 388 1 41 GLY HA2 1 42 ALA H 0.000 . 2.700 2.437 2.437 2.437 . 0 0 "[ ]" 1 389 1 42 ALA H 1 43 TYR H 0.000 . 5.000 4.377 4.377 4.377 . 0 0 "[ ]" 1 390 1 42 ALA H 1 43 TYR HA 0.000 . 5.000 5.090 5.090 5.090 0.090 1 0 "[ ]" 1 391 1 42 ALA HA 1 43 TYR H 0.000 . 2.700 2.828 2.828 2.828 0.128 1 0 "[ ]" 1 392 1 42 ALA MB 1 43 TYR H 0.000 . 2.700 1.807 1.807 1.807 . 0 0 "[ ]" 1 393 1 43 TYR H 1 44 SER H 0.000 . 5.000 4.415 4.415 4.415 . 0 0 "[ ]" 1 394 1 43 TYR HA 1 44 SER H 0.000 . 2.700 2.716 2.716 2.716 0.016 1 0 "[ ]" 1 395 1 43 TYR HB3 1 44 SER H 0.000 . 5.000 2.150 2.150 2.150 . 0 0 "[ ]" 1 396 1 43 TYR HB2 1 44 SER H 0.000 . 5.000 3.650 3.650 3.650 . 0 0 "[ ]" 1 397 1 44 SER HA 1 45 LEU H 0.000 . 2.700 2.357 2.357 2.357 . 0 0 "[ ]" 1 398 1 44 SER HB3 1 45 LEU H 0.000 . 3.500 3.640 3.640 3.640 0.140 1 0 "[ ]" 1 399 1 44 SER HB2 1 45 LEU H 0.000 . 5.000 3.706 3.706 3.706 . 0 0 "[ ]" 1 400 1 45 LEU HA 1 46 SER H 0.000 . 2.700 2.307 2.307 2.307 . 0 0 "[ ]" 1 401 1 45 LEU QB 1 46 SER H 0.000 . 5.000 4.038 4.038 4.038 . 0 0 "[ ]" 1 402 1 45 LEU HG 1 46 SER H 0.000 . 5.000 3.819 3.819 3.819 . 0 0 "[ ]" 1 403 1 45 LEU MD1 1 46 SER H 0.000 . 3.500 3.441 3.441 3.441 . 0 0 "[ ]" 1 404 1 45 LEU MD2 1 46 SER H 0.000 . 5.000 5.112 5.112 5.112 0.112 1 0 "[ ]" 1 405 1 46 SER HA 1 47 ILE H 0.000 . 2.700 2.370 2.370 2.370 . 0 0 "[ ]" 1 406 1 46 SER HB2 1 47 ILE H 0.000 . 3.500 3.173 3.173 3.173 . 0 0 "[ ]" 1 407 1 46 SER HB3 1 47 ILE H 0.000 . 3.500 2.980 2.980 2.980 . 0 0 "[ ]" 1 408 1 47 ILE HA 1 48 ARG H 0.000 . 2.700 2.311 2.311 2.311 . 0 0 "[ ]" 1 409 1 47 ILE MG 1 48 ARG H 0.000 . 5.000 4.180 4.180 4.180 . 0 0 "[ ]" 1 410 1 47 ILE MD 1 48 ARG H 0.000 . 5.000 4.286 4.286 4.286 . 0 0 "[ ]" 1 411 1 48 ARG H 1 49 ASP H 0.000 . 5.000 4.431 4.431 4.431 . 0 0 "[ ]" 1 412 1 48 ARG HA 1 49 ASP H 0.000 . 2.700 2.222 2.222 2.222 . 0 0 "[ ]" 1 413 1 48 ARG QD 1 49 ASP H 0.000 . 3.500 2.551 2.551 2.551 . 0 0 "[ ]" 1 414 1 49 ASP HA 1 50 TRP H 0.000 . 2.700 2.306 2.306 2.306 . 0 0 "[ ]" 1 415 1 50 TRP H 1 51 ASP H 0.000 . 5.000 4.656 4.656 4.656 . 0 0 "[ ]" 1 416 1 50 TRP HE1 1 51 ASP H 0.000 . 5.000 3.945 3.945 3.945 . 0 0 "[ ]" 1 417 1 50 TRP HA 1 51 ASP H 0.000 . 2.700 2.419 2.419 2.419 . 0 0 "[ ]" 1 418 1 50 TRP HB3 1 51 ASP H 0.000 . 5.000 3.906 3.906 3.906 . 0 0 "[ ]" 1 419 1 50 TRP HB2 1 51 ASP H 0.000 . 5.000 3.753 3.753 3.753 . 0 0 "[ ]" 1 420 1 50 TRP HZ3 1 51 ASP H 0.000 . 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1 421 1 51 ASP H 1 52 ASP H 0.000 . 5.000 4.458 4.458 4.458 . 0 0 "[ ]" 1 422 1 52 ASP H 1 53 MET H 0.000 . 3.500 3.306 3.306 3.306 . 0 0 "[ ]" 1 423 1 52 ASP H 1 53 MET ME 0.000 . 5.000 1.892 1.892 1.892 . 0 0 "[ ]" 1 424 1 53 MET H 1 54 LYS H 0.000 . 2.700 1.868 1.868 1.868 . 0 0 "[ ]" 1 425 1 53 MET H 1 54 LYS HA 0.000 . 5.000 4.522 4.522 4.522 . 0 0 "[ ]" 1 426 1 53 MET H 1 54 LYS QG 0.000 . 5.000 2.883 2.883 2.883 . 0 0 "[ ]" 1 427 1 53 MET HA 1 54 LYS H 0.000 . 3.500 3.088 3.088 3.088 . 0 0 "[ ]" 1 428 1 53 MET HB3 1 54 LYS H 0.000 . 5.000 4.508 4.508 4.508 . 0 0 "[ ]" 1 429 1 53 MET HB2 1 54 LYS H 0.000 . 5.000 4.549 4.549 4.549 . 0 0 "[ ]" 1 430 1 53 MET ME 1 54 LYS H 0.000 . 3.500 3.560 3.560 3.560 0.060 1 0 "[ ]" 1 431 1 54 LYS H 1 55 GLY H 0.000 . 2.700 1.869 1.869 1.869 . 0 0 "[ ]" 1 432 1 54 LYS H 1 55 GLY HA3 0.000 . 5.000 4.413 4.413 4.413 . 0 0 "[ ]" 1 433 1 54 LYS QG 1 55 GLY H 0.000 . 3.500 2.098 2.098 2.098 . 0 0 "[ ]" 1 434 1 54 LYS HA 1 55 GLY H 0.000 . 3.500 3.524 3.524 3.524 0.024 1 0 "[ ]" 1 435 1 55 GLY H 1 56 ASP H 0.000 . 5.000 4.464 4.464 4.464 . 0 0 "[ ]" 1 436 1 55 GLY HA2 1 56 ASP H 0.000 . 2.700 2.758 2.758 2.758 0.058 1 0 "[ ]" 1 437 1 55 GLY HA3 1 56 ASP H 0.000 . 3.500 2.467 2.467 2.467 . 0 0 "[ ]" 1 438 1 56 ASP H 1 57 HIS H 0.000 . 5.000 4.628 4.628 4.628 . 0 0 "[ ]" 1 439 1 56 ASP HA 1 57 HIS H 0.000 . 2.700 2.523 2.523 2.523 . 0 0 "[ ]" 1 440 1 56 ASP HB3 1 57 HIS H 0.000 . 5.000 2.587 2.587 2.587 . 0 0 "[ ]" 1 441 1 56 ASP HB2 1 57 HIS H 0.000 . 3.500 3.095 3.095 3.095 . 0 0 "[ ]" 1 442 1 57 HIS HB3 1 58 VAL H 0.000 . 3.500 2.077 2.077 2.077 . 0 0 "[ ]" 1 443 1 57 HIS HB2 1 58 VAL H 0.000 . 3.500 3.574 3.574 3.574 0.074 1 0 "[ ]" 1 444 1 57 HIS H 1 58 VAL MG2 0.000 . 5.000 3.766 3.766 3.766 . 0 0 "[ ]" 1 445 1 58 VAL HA 1 59 LYS H 0.000 . 2.700 2.168 2.168 2.168 . 0 0 "[ ]" 1 446 1 58 VAL MG2 1 59 LYS H 0.000 . 3.500 3.545 3.545 3.545 0.045 1 0 "[ ]" 1 447 1 58 VAL MG1 1 59 LYS H 0.000 . 3.500 2.717 2.717 2.717 . 0 0 "[ ]" 1 448 1 59 LYS HA 1 60 HIS H 0.000 . 2.700 2.779 2.779 2.779 0.079 1 0 "[ ]" 1 449 1 60 HIS H 1 61 TYR H 0.000 . 5.000 4.327 4.327 4.327 . 0 0 "[ ]" 1 450 1 60 HIS HA 1 61 TYR H 0.000 . 2.700 2.265 2.265 2.265 . 0 0 "[ ]" 1 451 1 60 HIS HB2 1 61 TYR H 0.000 . 3.500 3.585 3.585 3.585 0.085 1 0 "[ ]" 1 452 1 60 HIS HB3 1 61 TYR H 0.000 . 3.500 2.870 2.870 2.870 . 0 0 "[ ]" 1 453 1 61 TYR H 1 62 LYS H 0.000 . 5.000 3.806 3.806 3.806 . 0 0 "[ ]" 1 454 1 61 TYR HA 1 62 LYS H 0.000 . 2.700 2.266 2.266 2.266 . 0 0 "[ ]" 1 455 1 61 TYR QB 1 62 LYS H 0.000 . 5.000 3.776 3.776 3.776 . 0 0 "[ ]" 1 456 1 62 LYS H 1 63 ILE H 0.000 . 5.000 4.505 4.505 4.505 . 0 0 "[ ]" 1 457 1 62 LYS HA 1 63 ILE H 0.000 . 3.500 2.172 2.172 2.172 . 0 0 "[ ]" 1 458 1 63 ILE H 1 64 ARG H 0.000 . 5.000 4.578 4.578 4.578 . 0 0 "[ ]" 1 459 1 63 ILE HA 1 64 ARG H 0.000 . 2.700 2.230 2.230 2.230 . 0 0 "[ ]" 1 460 1 64 ARG H 1 65 LYS H 0.000 . 5.000 4.465 4.465 4.465 . 0 0 "[ ]" 1 461 1 64 ARG HA 1 65 LYS H 0.000 . 2.700 2.664 2.664 2.664 . 0 0 "[ ]" 1 462 1 64 ARG QD 1 65 LYS H 0.000 . 3.500 3.512 3.512 3.512 0.012 1 0 "[ ]" 1 463 1 65 LYS H 1 66 LEU H 0.000 . 5.000 4.193 4.193 4.193 . 0 0 "[ ]" 1 464 1 65 LYS H 1 66 LEU HA 0.000 . 5.000 4.612 4.612 4.612 . 0 0 "[ ]" 1 465 1 65 LYS H 1 66 LEU MD2 0.000 . 5.000 4.317 4.317 4.317 . 0 0 "[ ]" 1 466 1 65 LYS HA 1 66 LEU H 0.000 . 2.700 2.176 2.176 2.176 . 0 0 "[ ]" 1 467 1 65 LYS HG3 1 66 LEU H 0.000 . 5.000 3.154 3.154 3.154 . 0 0 "[ ]" 1 468 1 65 LYS HG2 1 66 LEU H 0.000 . 5.000 2.747 2.747 2.747 . 0 0 "[ ]" 1 469 1 66 LEU H 1 67 ASP H 0.000 . 5.000 4.649 4.649 4.649 . 0 0 "[ ]" 1 470 1 66 LEU HA 1 67 ASP H 0.000 . 2.700 2.263 2.263 2.263 . 0 0 "[ ]" 1 471 1 66 LEU QB 1 67 ASP H 0.000 . 3.500 2.864 2.864 2.864 . 0 0 "[ ]" 1 472 1 66 LEU HG 1 67 ASP H 0.000 . 5.000 4.811 4.811 4.811 . 0 0 "[ ]" 1 473 1 66 LEU MD1 1 67 ASP H 0.000 . 5.000 2.933 2.933 2.933 . 0 0 "[ ]" 1 474 1 66 LEU MD2 1 67 ASP H 0.000 . 5.000 4.713 4.713 4.713 . 0 0 "[ ]" 1 475 1 67 ASP H 1 68 ASN H 0.000 . 3.500 2.400 2.400 2.400 . 0 0 "[ ]" 1 476 1 67 ASP H 1 68 ASN HD21 0.000 . 5.000 3.737 3.737 3.737 . 0 0 "[ ]" 1 477 1 67 ASP HA 1 68 ASN H 0.000 . 3.500 3.411 3.411 3.411 . 0 0 "[ ]" 1 478 1 67 ASP HB3 1 68 ASN H 0.000 . 3.500 3.533 3.533 3.533 0.033 1 0 "[ ]" 1 479 1 67 ASP HB2 1 68 ASN H 0.000 . 3.500 3.354 3.354 3.354 . 0 0 "[ ]" 1 480 1 68 ASN H 1 69 GLY H 0.000 . 2.700 2.334 2.334 2.334 . 0 0 "[ ]" 1 481 1 68 ASN H 1 69 GLY HA2 0.000 . 5.000 4.760 4.760 4.760 . 0 0 "[ ]" 1 482 1 68 ASN H 1 69 GLY HA3 0.000 . 5.000 5.030 5.030 5.030 0.030 1 0 "[ ]" 1 483 1 68 ASN HA 1 69 GLY H 0.000 . 3.500 3.354 3.354 3.354 . 0 0 "[ ]" 1 484 1 68 ASN QB 1 69 GLY H 0.000 . 3.500 3.202 3.202 3.202 . 0 0 "[ ]" 1 485 1 69 GLY H 1 70 GLY H 0.000 . 3.500 2.934 2.934 2.934 . 0 0 "[ ]" 1 486 1 69 GLY HA2 1 70 GLY H 0.000 . 2.700 2.357 2.357 2.357 . 0 0 "[ ]" 1 487 1 70 GLY H 1 71 TYR H 0.000 . 3.500 3.367 3.367 3.367 . 0 0 "[ ]" 1 488 1 70 GLY H 1 71 TYR QD 0.000 . 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 1 489 1 70 GLY HA2 1 71 TYR H 0.000 . 2.700 2.385 2.385 2.385 . 0 0 "[ ]" 1 490 1 71 TYR QD 1 72 TYR H 0.000 . 3.500 3.072 3.072 3.072 . 0 0 "[ ]" 1 491 1 71 TYR HA 1 72 TYR H 0.000 . 2.700 2.224 2.224 2.224 . 0 0 "[ ]" 1 492 1 71 TYR HA 1 72 TYR QD 0.000 . 5.000 3.713 3.713 3.713 . 0 0 "[ ]" 1 493 1 71 TYR HA 1 72 TYR QE 0.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1 494 1 71 TYR HB3 1 72 TYR H 0.000 . 5.000 3.577 3.577 3.577 . 0 0 "[ ]" 1 495 1 71 TYR HB2 1 72 TYR H 0.000 . 5.000 4.511 4.511 4.511 . 0 0 "[ ]" 1 496 1 71 TYR H 1 72 TYR H 0.000 . 5.000 4.556 4.556 4.556 . 0 0 "[ ]" 1 497 1 72 TYR H 1 73 ILE H 0.000 . 5.000 4.241 4.241 4.241 . 0 0 "[ ]" 1 498 1 72 TYR H 1 73 ILE HA 0.000 . 5.000 4.606 4.606 4.606 . 0 0 "[ ]" 1 499 1 72 TYR QD 1 73 ILE H 0.000 . 5.000 3.960 3.960 3.960 . 0 0 "[ ]" 1 500 1 72 TYR HA 1 73 ILE H 0.000 . 3.500 2.243 2.243 2.243 . 0 0 "[ ]" 1 501 1 72 TYR HB2 1 73 ILE H 0.000 . 5.000 3.358 3.358 3.358 . 0 0 "[ ]" 1 502 1 72 TYR HB3 1 73 ILE H 0.000 . 5.000 4.341 4.341 4.341 . 0 0 "[ ]" 1 503 1 73 ILE H 1 74 THR H 0.000 . 3.500 2.186 2.186 2.186 . 0 0 "[ ]" 1 504 1 73 ILE HA 1 74 THR H 0.000 . 5.000 3.438 3.438 3.438 . 0 0 "[ ]" 1 505 1 73 ILE HA 1 74 THR MG 0.000 . 5.000 4.242 4.242 4.242 . 0 0 "[ ]" 1 506 1 73 ILE HB 1 74 THR H 0.000 . 3.500 2.958 2.958 2.958 . 0 0 "[ ]" 1 507 1 73 ILE QG 1 74 THR H 0.000 . 5.000 3.363 3.363 3.363 . 0 0 "[ ]" 1 508 1 73 ILE MG 1 74 THR H 0.000 . 5.000 4.106 4.106 4.106 . 0 0 "[ ]" 1 509 1 73 ILE MG 1 74 THR MG 0.000 . 5.000 3.620 3.620 3.620 . 0 0 "[ ]" 1 510 1 73 ILE MD 1 74 THR H 0.000 . 5.000 4.577 4.577 4.577 . 0 0 "[ ]" 1 511 1 74 THR HA 1 75 THR H 0.000 . 2.700 2.242 2.242 2.242 . 0 0 "[ ]" 1 512 1 74 THR HB 1 75 THR H 0.000 . 3.500 3.664 3.664 3.664 0.164 1 0 "[ ]" 1 513 1 74 THR MG 1 75 THR H 0.000 . 5.000 4.285 4.285 4.285 . 0 0 "[ ]" 1 514 1 75 THR H 1 76 ARG H 0.000 . 3.500 2.759 2.759 2.759 . 0 0 "[ ]" 1 515 1 75 THR MG 1 76 ARG H 0.000 . 5.000 4.029 4.029 4.029 . 0 0 "[ ]" 1 516 1 75 THR HA 1 76 ARG H 0.000 . 3.500 3.349 3.349 3.349 . 0 0 "[ ]" 1 517 1 76 ARG H 1 77 ALA H 0.000 . 3.500 2.565 2.565 2.565 . 0 0 "[ ]" 1 518 1 76 ARG H 1 77 ALA MB 0.000 . 5.000 4.472 4.472 4.472 . 0 0 "[ ]" 1 519 1 76 ARG HA 1 77 ALA H 0.000 . 3.500 3.467 3.467 3.467 . 0 0 "[ ]" 1 520 1 77 ALA H 1 78 GLN HA 0.000 . 5.000 4.711 4.711 4.711 . 0 0 "[ ]" 1 521 1 77 ALA HA 1 78 GLN H 0.000 . 2.700 2.180 2.180 2.180 . 0 0 "[ ]" 1 522 1 77 ALA MB 1 78 GLN H 0.000 . 3.500 3.118 3.118 3.118 . 0 0 "[ ]" 1 523 1 78 GLN H 1 79 PHE H 0.000 . 5.000 4.456 4.456 4.456 . 0 0 "[ ]" 1 524 1 78 GLN HA 1 79 PHE H 0.000 . 2.700 2.567 2.567 2.567 . 0 0 "[ ]" 1 525 1 78 GLN HA 1 79 PHE QD 0.000 . 5.000 2.655 2.655 2.655 . 0 0 "[ ]" 1 526 1 78 GLN HG2 1 79 PHE H 0.000 . 5.000 4.229 4.229 4.229 . 0 0 "[ ]" 1 527 1 78 GLN HG3 1 79 PHE H 0.000 . 5.000 4.404 4.404 4.404 . 0 0 "[ ]" 1 528 1 78 GLN HB2 1 79 PHE H 0.000 . 3.500 2.272 2.272 2.272 . 0 0 "[ ]" 1 529 1 78 GLN HB3 1 79 PHE H 0.000 . 3.500 3.424 3.424 3.424 . 0 0 "[ ]" 1 530 1 79 PHE QD 1 80 GLU H 0.000 . 3.500 3.492 3.492 3.492 . 0 0 "[ ]" 1 531 1 79 PHE HA 1 80 GLU H 0.000 . 2.700 2.761 2.761 2.761 0.061 1 0 "[ ]" 1 532 1 79 PHE H 1 80 GLU H 0.000 . 5.000 4.348 4.348 4.348 . 0 0 "[ ]" 1 533 1 79 PHE QB 1 80 GLU H 0.000 . 3.500 1.872 1.872 1.872 . 0 0 "[ ]" 1 534 1 80 GLU H 1 81 THR H 0.000 . 3.500 2.242 2.242 2.242 . 0 0 "[ ]" 1 535 1 80 GLU HA 1 81 THR H 0.000 . 5.000 3.534 3.534 3.534 . 0 0 "[ ]" 1 536 1 80 GLU HG3 1 81 THR H 0.000 . 3.500 3.308 3.308 3.308 . 0 0 "[ ]" 1 537 1 80 GLU HG2 1 81 THR H 0.000 . 3.500 1.855 1.855 1.855 . 0 0 "[ ]" 1 538 1 80 GLU QB 1 81 THR H 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1 539 1 81 THR H 1 82 LEU H 0.000 . 5.000 4.387 4.387 4.387 . 0 0 "[ ]" 1 540 1 81 THR HA 1 82 LEU H 0.000 . 3.500 2.649 2.649 2.649 . 0 0 "[ ]" 1 541 1 81 THR MG 1 82 LEU H 0.000 . 3.500 3.673 3.673 3.673 0.173 1 0 "[ ]" 1 542 1 81 THR HG1 1 82 LEU H 0.000 . 5.000 2.718 2.718 2.718 . 0 0 "[ ]" 1 543 1 82 LEU H 1 83 GLN H 0.000 . 3.500 2.325 2.325 2.325 . 0 0 "[ ]" 1 544 1 82 LEU H 1 83 GLN HA 0.000 . 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1 545 1 82 LEU HA 1 83 GLN H 0.000 . 5.000 3.475 3.475 3.475 . 0 0 "[ ]" 1 546 1 82 LEU QB 1 83 GLN H 0.000 . 3.500 2.853 2.853 2.853 . 0 0 "[ ]" 1 547 1 82 LEU HG 1 83 GLN H 0.000 . 5.000 4.411 4.411 4.411 . 0 0 "[ ]" 1 548 1 82 LEU MD2 1 83 GLN H 0.000 . 5.000 4.982 4.982 4.982 . 0 0 "[ ]" 1 549 1 82 LEU MD1 1 83 GLN H 0.000 . 5.000 4.198 4.198 4.198 . 0 0 "[ ]" 1 550 1 83 GLN H 1 84 GLN H 0.000 . 3.500 2.447 2.447 2.447 . 0 0 "[ ]" 1 551 1 83 GLN HA 1 84 GLN H 0.000 . 3.500 3.535 3.535 3.535 0.035 1 0 "[ ]" 1 552 1 84 GLN H 1 85 LEU H 0.000 . 3.500 2.544 2.544 2.544 . 0 0 "[ ]" 1 553 1 84 GLN HA 1 85 LEU H 0.000 . 3.500 3.524 3.524 3.524 0.024 1 0 "[ ]" 1 554 1 84 GLN QB 1 85 LEU H 0.000 . 3.500 2.734 2.734 2.734 . 0 0 "[ ]" 1 555 1 84 GLN QG 1 85 LEU H 0.000 . 5.000 4.420 4.420 4.420 . 0 0 "[ ]" 1 556 1 85 LEU H 1 86 VAL HA 0.000 . 5.000 5.108 5.108 5.108 0.108 1 0 "[ ]" 1 557 1 85 LEU H 1 86 VAL MG1 0.000 . 5.000 3.968 3.968 3.968 . 0 0 "[ ]" 1 558 1 85 LEU H 1 86 VAL MG2 0.000 . 5.000 3.614 3.614 3.614 . 0 0 "[ ]" 1 559 1 85 LEU HA 1 86 VAL MG1 0.000 . 5.000 4.837 4.837 4.837 . 0 0 "[ ]" 1 560 1 85 LEU MD2 1 86 VAL H 0.000 . 5.000 3.502 3.502 3.502 . 0 0 "[ ]" 1 561 1 85 LEU MD1 1 86 VAL H 0.000 . 3.500 3.542 3.542 3.542 0.042 1 0 "[ ]" 1 562 1 85 LEU MD1 1 86 VAL HB 0.000 . 5.000 4.788 4.788 4.788 . 0 0 "[ ]" 1 563 1 85 LEU MD1 1 86 VAL MG2 0.000 . 5.000 4.509 4.509 4.509 . 0 0 "[ ]" 1 564 1 87 GLN HA 1 88 HIS H 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1 565 1 87 GLN QG 1 88 HIS H 0.000 . 3.500 3.616 3.616 3.616 0.116 1 0 "[ ]" 1 566 1 87 GLN HB3 1 88 HIS H 0.000 . 3.500 2.439 2.439 2.439 . 0 0 "[ ]" 1 567 1 87 GLN HB2 1 88 HIS H 0.000 . 3.500 3.706 3.706 3.706 0.206 1 0 "[ ]" 1 568 1 88 HIS H 1 89 TYR H 0.000 . 2.700 2.469 2.469 2.469 . 0 0 "[ ]" 1 569 1 88 HIS H 1 89 TYR HA 0.000 . 5.000 5.141 5.141 5.141 0.141 1 0 "[ ]" 1 570 1 88 HIS H 1 89 TYR QE 0.000 . 5.000 5.094 5.094 5.094 0.094 1 0 "[ ]" 1 571 1 88 HIS HA 1 89 TYR H 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1 572 1 88 HIS HB2 1 89 TYR H 0.000 . 3.500 3.571 3.571 3.571 0.071 1 0 "[ ]" 1 573 1 88 HIS HB3 1 89 TYR H 0.000 . 3.500 2.549 2.549 2.549 . 0 0 "[ ]" 1 574 1 89 TYR H 1 90 SER H 0.000 . 3.500 2.510 2.510 2.510 . 0 0 "[ ]" 1 575 1 89 TYR HB3 1 90 SER H 0.000 . 5.000 3.875 3.875 3.875 . 0 0 "[ ]" 1 576 1 89 TYR HB2 1 90 SER H 0.000 . 5.000 3.064 3.064 3.064 . 0 0 "[ ]" 1 577 1 89 TYR HA 1 90 SER H 0.000 . 3.500 3.440 3.440 3.440 . 0 0 "[ ]" 1 578 1 90 SER H 1 91 GLU QB 0.000 . 5.000 4.984 4.984 4.984 . 0 0 "[ ]" 1 579 1 90 SER H 1 91 GLU HG3 0.000 . 5.000 4.480 4.480 4.480 . 0 0 "[ ]" 1 580 1 90 SER H 1 91 GLU HG2 0.000 . 5.000 4.605 4.605 4.605 . 0 0 "[ ]" 1 581 1 90 SER HA 1 91 GLU H 0.000 . 3.500 3.501 3.501 3.501 0.001 1 0 "[ ]" 1 582 1 90 SER HB3 1 91 GLU H 0.000 . 3.500 3.126 3.126 3.126 . 0 0 "[ ]" 1 583 1 90 SER HB2 1 91 GLU H 0.000 . 3.500 3.217 3.217 3.217 . 0 0 "[ ]" 1 584 1 91 GLU H 1 92 ARG HB2 0.000 . 5.000 4.808 4.808 4.808 . 0 0 "[ ]" 1 585 1 91 GLU H 1 92 ARG HG2 0.000 . 5.000 4.828 4.828 4.828 . 0 0 "[ ]" 1 586 1 91 GLU H 1 92 ARG HG3 0.000 . 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1 587 1 91 GLU HA 1 92 ARG H 0.000 . 3.500 3.432 3.432 3.432 . 0 0 "[ ]" 1 588 1 91 GLU QB 1 92 ARG H 0.000 . 3.500 3.178 3.178 3.178 . 0 0 "[ ]" 1 589 1 91 GLU HG3 1 92 ARG H 0.000 . 5.000 4.361 4.361 4.361 . 0 0 "[ ]" 1 590 1 91 GLU HG2 1 92 ARG H 0.000 . 5.000 4.419 4.419 4.419 . 0 0 "[ ]" 1 591 1 92 ARG H 1 93 ALA H 0.000 . 5.000 4.466 4.466 4.466 . 0 0 "[ ]" 1 592 1 92 ARG HA 1 93 ALA H 0.000 . 2.700 2.383 2.383 2.383 . 0 0 "[ ]" 1 593 1 92 ARG HA 1 93 ALA MB 0.000 . 5.000 4.117 4.117 4.117 . 0 0 "[ ]" 1 594 1 92 ARG HB3 1 93 ALA H 0.000 . 3.500 2.738 2.738 2.738 . 0 0 "[ ]" 1 595 1 92 ARG HB2 1 93 ALA H 0.000 . 3.500 3.489 3.489 3.489 . 0 0 "[ ]" 1 596 1 92 ARG HG2 1 93 ALA H 0.000 . 5.000 4.570 4.570 4.570 . 0 0 "[ ]" 1 597 1 93 ALA H 1 94 ALA H 0.000 . 3.500 2.381 2.381 2.381 . 0 0 "[ ]" 1 598 1 93 ALA HA 1 94 ALA H 0.000 . 3.500 3.510 3.510 3.510 0.010 1 0 "[ ]" 1 599 1 93 ALA MB 1 94 ALA HA 0.000 . 5.000 4.438 4.438 4.438 . 0 0 "[ ]" 1 600 1 94 ALA H 1 95 GLY HA3 0.000 . 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 1 601 1 94 ALA H 1 95 GLY HA2 0.000 . 5.000 4.576 4.576 4.576 . 0 0 "[ ]" 1 602 1 94 ALA HA 1 95 GLY H 0.000 . 3.500 3.453 3.453 3.453 . 0 0 "[ ]" 1 603 1 95 GLY H 1 96 LEU H 0.000 . 3.500 2.118 2.118 2.118 . 0 0 "[ ]" 1 604 1 95 GLY H 1 96 LEU HG 0.000 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1 605 1 95 GLY HA3 1 96 LEU H 0.000 . 3.500 3.120 3.120 3.120 . 0 0 "[ ]" 1 606 1 95 GLY HA2 1 96 LEU H 0.000 . 3.500 3.488 3.488 3.488 . 0 0 "[ ]" 1 607 1 96 LEU H 1 97 SER H 0.000 . 5.000 4.609 4.609 4.609 . 0 0 "[ ]" 1 608 1 96 LEU QB 1 97 SER H 0.000 . 5.000 2.424 2.424 2.424 . 0 0 "[ ]" 1 609 1 96 LEU HG 1 97 SER H 0.000 . 3.500 2.998 2.998 2.998 . 0 0 "[ ]" 1 610 1 96 LEU MD2 1 97 SER H 0.000 . 5.000 3.970 3.970 3.970 . 0 0 "[ ]" 1 611 1 96 LEU MD1 1 97 SER H 0.000 . 5.000 3.992 3.992 3.992 . 0 0 "[ ]" 1 612 1 96 LEU HA 1 97 SER H 0.000 . 3.500 2.488 2.488 2.488 . 0 0 "[ ]" 1 613 1 97 SER H 1 98 SER H 0.000 . 3.500 3.001 3.001 3.001 . 0 0 "[ ]" 1 614 1 97 SER HA 1 98 SER H 0.000 . 3.500 3.562 3.562 3.562 0.062 1 0 "[ ]" 1 615 1 97 SER QB 1 98 SER H 0.000 . 5.000 2.494 2.494 2.494 . 0 0 "[ ]" 1 616 1 98 SER H 1 99 ARG H 0.000 . 5.000 4.444 4.444 4.444 . 0 0 "[ ]" 1 617 1 98 SER HA 1 99 ARG H 0.000 . 2.700 2.418 2.418 2.418 . 0 0 "[ ]" 1 618 1 98 SER HB3 1 99 ARG H 0.000 . 5.000 2.898 2.898 2.898 . 0 0 "[ ]" 1 619 1 98 SER HB2 1 99 ARG H 0.000 . 5.000 4.073 4.073 4.073 . 0 0 "[ ]" 1 620 1 99 ARG HA 1 100 LEU H 0.000 . 3.500 2.522 2.522 2.522 . 0 0 "[ ]" 1 621 1 99 ARG QB 1 100 LEU H 0.000 . 5.000 2.216 2.216 2.216 . 0 0 "[ ]" 1 622 1 101 VAL HA 1 102 VAL HA 0.000 . 5.000 4.413 4.413 4.413 . 0 0 "[ ]" 1 623 1 101 VAL HA 1 102 VAL HB 0.000 . 5.000 4.338 4.338 4.338 . 0 0 "[ ]" 1 624 1 101 VAL HB 1 102 VAL H 0.000 . 5.000 3.453 3.453 3.453 . 0 0 "[ ]" 1 625 1 101 VAL MG1 1 102 VAL H 0.000 . 5.000 3.424 3.424 3.424 . 0 0 "[ ]" 1 626 1 103 PRO HA 1 104 SER H 0.000 . 5.000 2.824 2.824 2.824 . 0 0 "[ ]" 1 627 1 104 SER HA 1 105 HIS H 0.000 . 2.700 2.192 2.192 2.192 . 0 0 "[ ]" 1 628 1 104 SER HB2 1 105 HIS H 0.000 . 5.000 4.337 4.337 4.337 . 0 0 "[ ]" 1 629 1 105 HIS H 1 106 LYS H 0.000 . 5.000 2.883 2.883 2.883 . 0 0 "[ ]" 1 630 1 105 HIS HD2 1 106 LYS H 0.000 . 3.500 2.434 2.434 2.434 . 0 0 "[ ]" 1 631 1 2 ILE HA 1 7 TRP HH2 0.000 . 5.000 4.213 4.213 4.213 . 0 0 "[ ]" 1 632 1 2 ILE MG 1 7 TRP HH2 0.000 . 5.000 2.068 2.068 2.068 . 0 0 "[ ]" 1 633 1 3 GLN H 1 7 TRP HH2 0.000 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1 634 1 4 ALA MB 1 8 TYR QD 0.000 . 5.000 3.277 3.277 3.277 . 0 0 "[ ]" 1 635 1 6 GLU HA 1 8 TYR H 0.000 . 5.000 4.512 4.512 4.512 . 0 0 "[ ]" 1 636 1 7 TRP H 1 9 PHE QD 0.000 . 5.000 5.074 5.074 5.074 0.074 1 0 "[ ]" 1 637 1 8 TYR QD 1 10 GLY H 0.000 . 5.000 3.601 3.601 3.601 . 0 0 "[ ]" 1 638 1 8 TYR QE 1 10 GLY H 0.000 . 5.000 3.562 3.562 3.562 . 0 0 "[ ]" 1 639 1 8 TYR QE 1 10 GLY HA3 0.000 . 5.000 3.958 3.958 3.958 . 0 0 "[ ]" 1 640 1 8 TYR QE 1 10 GLY HA2 0.000 . 5.000 2.546 2.546 2.546 . 0 0 "[ ]" 1 641 1 8 TYR HB2 1 10 GLY H 0.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1 642 1 8 TYR QE 1 11 LYS H 0.000 . 5.000 5.034 5.034 5.034 0.034 1 0 "[ ]" 1 643 1 9 PHE H 1 12 LEU MD2 0.000 . 5.000 5.016 5.016 5.016 0.016 1 0 "[ ]" 1 644 1 9 PHE HB3 1 12 LEU H 0.000 . 5.000 5.071 5.071 5.071 0.071 1 0 "[ ]" 1 645 1 9 PHE HB3 1 12 LEU MD2 0.000 . 5.000 3.116 3.116 3.116 . 0 0 "[ ]" 1 646 1 9 PHE HB2 1 12 LEU H 0.000 . 5.000 4.509 4.509 4.509 . 0 0 "[ ]" 1 647 1 9 PHE QD 1 12 LEU MD2 0.000 . 2.700 2.401 2.401 2.401 . 0 0 "[ ]" 1 648 1 10 GLY HA3 1 12 LEU H 0.000 . 5.000 4.513 4.513 4.513 . 0 0 "[ ]" 1 649 1 10 GLY H 1 12 LEU MD2 0.000 . 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 1 650 1 12 LEU HG 1 16 ASP HB2 0.000 . 5.000 3.316 3.316 3.316 . 0 0 "[ ]" 1 651 1 12 LEU HG 1 16 ASP HB3 0.000 . 5.000 2.086 2.086 2.086 . 0 0 "[ ]" 1 652 1 12 LEU MD1 1 16 ASP H 0.000 . 3.500 3.610 3.610 3.610 0.110 1 0 "[ ]" 1 653 1 12 LEU MD1 1 16 ASP HB2 0.000 . 3.500 2.225 2.225 2.225 . 0 0 "[ ]" 1 654 1 12 LEU MD1 1 16 ASP HB3 0.000 . 3.500 1.893 1.893 1.893 . 0 0 "[ ]" 1 655 1 12 LEU MD2 1 16 ASP H 0.000 . 5.000 4.234 4.234 4.234 . 0 0 "[ ]" 1 656 1 13 GLY H 1 16 ASP HB2 0.000 . 5.000 3.248 3.248 3.248 . 0 0 "[ ]" 1 657 1 13 GLY H 1 16 ASP HB3 0.000 . 3.500 2.987 2.987 2.987 . 0 0 "[ ]" 1 658 1 13 GLY H 1 16 ASP H 0.000 . 3.500 3.546 3.546 3.546 0.046 1 0 "[ ]" 1 659 1 13 GLY H 1 17 ALA H 0.000 . 5.000 3.990 3.990 3.990 . 0 0 "[ ]" 1 660 1 14 ARG H 1 16 ASP H 0.000 . 5.000 4.137 4.137 4.137 . 0 0 "[ ]" 1 661 1 14 ARG H 1 17 ALA MB 0.000 . 5.000 4.569 4.569 4.569 . 0 0 "[ ]" 1 662 1 14 ARG HA 1 16 ASP H 0.000 . 5.000 4.458 4.458 4.458 . 0 0 "[ ]" 1 663 1 14 ARG HA 1 17 ALA H 0.000 . 5.000 3.437 3.437 3.437 . 0 0 "[ ]" 1 664 1 14 ARG HA 1 17 ALA MB 0.000 . 2.700 2.328 2.328 2.328 . 0 0 "[ ]" 1 665 1 14 ARG QB 1 18 GLU QG 0.000 . 5.000 4.632 4.632 4.632 . 0 0 "[ ]" 1 666 1 15 LYS HA 1 17 ALA H 0.000 . 5.000 4.290 4.290 4.290 . 0 0 "[ ]" 1 667 1 16 ASP H 1 19 ARG H 0.000 . 5.000 4.859 4.859 4.859 . 0 0 "[ ]" 1 668 1 16 ASP HA 1 18 GLU H 0.000 . 5.000 4.406 4.406 4.406 . 0 0 "[ ]" 1 669 1 16 ASP HA 1 19 ARG H 0.000 . 3.500 3.464 3.464 3.464 . 0 0 "[ ]" 1 670 1 16 ASP HA 1 19 ARG QB 0.000 . 3.500 3.154 3.154 3.154 . 0 0 "[ ]" 1 671 1 16 ASP HA 1 19 ARG QD 0.000 . 5.000 4.752 4.752 4.752 . 0 0 "[ ]" 1 672 1 16 ASP HA 1 20 GLN H 0.000 . 5.000 4.092 4.092 4.092 . 0 0 "[ ]" 1 673 1 17 ALA H 1 19 ARG H 0.000 . 5.000 4.139 4.139 4.139 . 0 0 "[ ]" 1 674 1 17 ALA MB 1 19 ARG H 0.000 . 5.000 4.546 4.546 4.546 . 0 0 "[ ]" 1 675 1 18 GLU QB 1 22 LEU H 0.000 . 5.000 5.017 5.017 5.017 0.017 1 0 "[ ]" 1 676 1 19 ARG H 1 21 LEU H 0.000 . 5.000 4.156 4.156 4.156 . 0 0 "[ ]" 1 677 1 20 GLN H 1 22 LEU H 0.000 . 5.000 3.905 3.905 3.905 . 0 0 "[ ]" 1 678 1 21 LEU H 1 23 SER H 0.000 . 5.000 3.685 3.685 3.685 . 0 0 "[ ]" 1 679 1 24 PHE HA 1 26 ASN H 0.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1 680 1 26 ASN HA 1 30 THR MG 0.000 . 5.000 4.819 4.819 4.819 . 0 0 "[ ]" 1 681 1 26 ASN H 1 30 THR MG 0.000 . 5.000 4.489 4.489 4.489 . 0 0 "[ ]" 1 682 1 36 SER HB2 1 38 THR H 0.000 . 5.000 3.398 3.398 3.398 . 0 0 "[ ]" 1 683 1 36 SER HB2 1 39 THR H 0.000 . 3.500 3.603 3.603 3.603 0.103 1 0 "[ ]" 1 684 1 36 SER HB3 1 39 THR H 0.000 . 3.500 3.534 3.534 3.534 0.034 1 0 "[ ]" 1 685 1 36 SER HA 1 38 THR H 0.000 . 5.000 3.475 3.475 3.475 . 0 0 "[ ]" 1 686 1 37 GLU H 1 39 THR H 0.000 . 5.000 4.805 4.805 4.805 . 0 0 "[ ]" 1 687 1 37 GLU QB 1 39 THR H 0.000 . 5.000 5.158 5.158 5.158 0.158 1 0 "[ ]" 1 688 1 38 THR H 1 41 GLY HA2 0.000 . 5.000 5.095 5.095 5.095 0.095 1 0 "[ ]" 1 689 1 38 THR MG 1 40 LYS H 0.000 . 5.000 4.991 4.991 4.991 . 0 0 "[ ]" 1 690 1 38 THR MG 1 41 GLY H 0.000 . 5.000 4.968 4.968 4.968 . 0 0 "[ ]" 1 691 1 39 THR H 1 42 ALA MB 0.000 . 3.500 3.539 3.539 3.539 0.039 1 0 "[ ]" 1 692 1 39 THR MG 1 41 GLY H 0.000 . 5.000 1.709 1.709 1.709 . 0 0 "[ ]" 1 693 1 39 THR MG 1 42 ALA H 0.000 . 2.700 1.814 1.814 1.814 . 0 0 "[ ]" 1 694 1 40 LYS H 1 42 ALA H 0.000 . 5.000 4.976 4.976 4.976 . 0 0 "[ ]" 1 695 1 40 LYS QB 1 42 ALA H 0.000 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1 696 1 50 TRP HE1 1 53 MET H 0.000 . 5.000 5.060 5.060 5.060 0.060 1 0 "[ ]" 1 697 1 50 TRP HE3 1 52 ASP H 0.000 . 5.000 4.447 4.447 4.447 . 0 0 "[ ]" 1 698 1 50 TRP HH2 1 52 ASP HA 0.000 . 3.500 2.298 2.298 2.298 . 0 0 "[ ]" 1 699 1 50 TRP HH2 1 52 ASP H 0.000 . 5.000 3.303 3.303 3.303 . 0 0 "[ ]" 1 700 1 50 TRP HH2 1 52 ASP HB3 0.000 . 3.500 1.827 1.827 1.827 . 0 0 "[ ]" 1 701 1 50 TRP HH2 1 52 ASP HB2 0.000 . 3.500 2.645 2.645 2.645 . 0 0 "[ ]" 1 702 1 50 TRP HZ2 1 52 ASP HA 0.000 . 2.700 2.082 2.082 2.082 . 0 0 "[ ]" 1 703 1 50 TRP HZ2 1 52 ASP H 0.000 . 5.000 4.485 4.485 4.485 . 0 0 "[ ]" 1 704 1 50 TRP HZ2 1 52 ASP HB3 0.000 . 5.000 3.874 3.874 3.874 . 0 0 "[ ]" 1 705 1 50 TRP HZ2 1 52 ASP HB2 0.000 . 5.000 3.806 3.806 3.806 . 0 0 "[ ]" 1 706 1 50 TRP HZ3 1 52 ASP H 0.000 . 5.000 3.273 3.273 3.273 . 0 0 "[ ]" 1 707 1 50 TRP HZ3 1 52 ASP HA 0.000 . 5.000 4.151 4.151 4.151 . 0 0 "[ ]" 1 708 1 51 ASP H 1 53 MET H 0.000 . 5.000 4.170 4.170 4.170 . 0 0 "[ ]" 1 709 1 51 ASP H 1 55 GLY H 0.000 . 3.500 3.226 3.226 3.226 . 0 0 "[ ]" 1 710 1 51 ASP H 1 54 LYS QG 0.000 . 3.500 3.366 3.366 3.366 . 0 0 "[ ]" 1 711 1 51 ASP H 1 54 LYS H 0.000 . 5.000 4.522 4.522 4.522 . 0 0 "[ ]" 1 712 1 52 ASP H 1 54 LYS QG 0.000 . 5.000 4.951 4.951 4.951 . 0 0 "[ ]" 1 713 1 53 MET H 1 55 GLY H 0.000 . 3.500 2.943 2.943 2.943 . 0 0 "[ ]" 1 714 1 53 MET HA 1 55 GLY H 0.000 . 5.000 4.938 4.938 4.938 . 0 0 "[ ]" 1 715 1 53 MET ME 1 55 GLY H 0.000 . 5.000 4.268 4.268 4.268 . 0 0 "[ ]" 1 716 1 58 VAL MG2 1 60 HIS HE1 0.000 . 5.000 4.321 4.321 4.321 . 0 0 "[ ]" 1 717 1 58 VAL MG1 1 60 HIS HE1 0.000 . 3.500 1.854 1.854 1.854 . 0 0 "[ ]" 1 718 1 65 LYS HG3 1 69 GLY H 0.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1 719 1 65 LYS HG2 1 69 GLY H 0.000 . 5.000 4.081 4.081 4.081 . 0 0 "[ ]" 1 720 1 66 LEU H 1 70 GLY H 0.000 . 5.000 2.502 2.502 2.502 . 0 0 "[ ]" 1 721 1 66 LEU H 1 70 GLY HA2 0.000 . 5.000 4.230 4.230 4.230 . 0 0 "[ ]" 1 722 1 66 LEU H 1 70 GLY HA3 0.000 . 5.000 3.237 3.237 3.237 . 0 0 "[ ]" 1 723 1 66 LEU HA 1 68 ASN H 0.000 . 3.500 3.660 3.660 3.660 0.160 1 0 "[ ]" 1 724 1 66 LEU QB 1 68 ASN H 0.000 . 3.500 2.181 2.181 2.181 . 0 0 "[ ]" 1 725 1 66 LEU HG 1 68 ASN H 0.000 . 5.000 4.489 4.489 4.489 . 0 0 "[ ]" 1 726 1 66 LEU HG 1 69 GLY H 0.000 . 5.000 5.048 5.048 5.048 0.048 1 0 "[ ]" 1 727 1 66 LEU MD1 1 68 ASN H 0.000 . 5.000 3.858 3.858 3.858 . 0 0 "[ ]" 1 728 1 66 LEU MD2 1 68 ASN H 0.000 . 5.000 4.893 4.893 4.893 . 0 0 "[ ]" 1 729 1 66 LEU H 1 69 GLY H 0.000 . 5.000 4.180 4.180 4.180 . 0 0 "[ ]" 1 730 1 66 LEU H 1 69 GLY HA2 0.000 . 5.000 4.613 4.613 4.613 . 0 0 "[ ]" 1 731 1 66 LEU QB 1 69 GLY H 0.000 . 2.700 2.614 2.614 2.614 . 0 0 "[ ]" 1 732 1 66 LEU MD1 1 69 GLY H 0.000 . 5.000 4.841 4.841 4.841 . 0 0 "[ ]" 1 733 1 66 LEU MD2 1 69 GLY H 0.000 . 5.000 4.642 4.642 4.642 . 0 0 "[ ]" 1 734 1 66 LEU QB 1 70 GLY H 0.000 . 3.500 2.419 2.419 2.419 . 0 0 "[ ]" 1 735 1 66 LEU MD2 1 70 GLY H 0.000 . 3.500 3.374 3.374 3.374 . 0 0 "[ ]" 1 736 1 67 ASP H 1 69 GLY H 0.000 . 5.000 3.885 3.885 3.885 . 0 0 "[ ]" 1 737 1 67 ASP HA 1 69 GLY H 0.000 . 3.500 3.578 3.578 3.578 0.078 1 0 "[ ]" 1 738 1 67 ASP HB3 1 69 GLY H 0.000 . 5.000 4.957 4.957 4.957 . 0 0 "[ ]" 1 739 1 67 ASP HB2 1 69 GLY H 0.000 . 5.000 5.074 5.074 5.074 0.074 1 0 "[ ]" 1 740 1 68 ASN QB 1 70 GLY H 0.000 . 5.000 5.072 5.072 5.072 0.072 1 0 "[ ]" 1 741 1 66 LEU QD 1 68 ASN HD21 0.000 . 5.000 3.586 3.586 3.586 . 0 0 "[ ]" 1 742 1 66 LEU QD 1 68 ASN HD22 0.000 . 5.000 4.599 4.599 4.599 . 0 0 "[ ]" 1 743 1 72 TYR QD 1 74 THR H 0.000 . 5.000 2.853 2.853 2.853 . 0 0 "[ ]" 1 744 1 72 TYR QE 1 74 THR H 0.000 . 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1 745 1 72 TYR HB2 1 74 THR H 0.000 . 5.000 2.892 2.892 2.892 . 0 0 "[ ]" 1 746 1 72 TYR QD 1 75 THR H 0.000 . 3.500 3.114 3.114 3.114 . 0 0 "[ ]" 1 747 1 72 TYR QD 1 75 THR MG 0.000 . 2.700 2.820 2.820 2.820 0.120 1 0 "[ ]" 1 748 1 72 TYR QE 1 75 THR H 0.000 . 3.500 3.515 3.515 3.515 0.015 1 0 "[ ]" 1 749 1 72 TYR QE 1 75 THR MG 0.000 . 2.700 1.927 1.927 1.927 . 0 0 "[ ]" 1 750 1 72 TYR QD 1 76 ARG H 0.000 . 5.000 4.431 4.431 4.431 . 0 0 "[ ]" 1 751 1 74 THR HA 1 76 ARG H 0.000 . 5.000 3.787 3.787 3.787 . 0 0 "[ ]" 1 752 1 74 THR HA 1 77 ALA H 0.000 . 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1 753 1 74 THR MG 1 76 ARG H 0.000 . 3.500 3.530 3.530 3.530 0.030 1 0 "[ ]" 1 754 1 74 THR MG 1 77 ALA H 0.000 . 3.500 3.524 3.524 3.524 0.024 1 0 "[ ]" 1 755 1 75 THR H 1 77 ALA H 0.000 . 5.000 4.497 4.497 4.497 . 0 0 "[ ]" 1 756 1 75 THR HA 1 77 ALA H 0.000 . 5.000 3.454 3.454 3.454 . 0 0 "[ ]" 1 757 1 75 THR HA 1 78 GLN HE21 0.000 . 3.500 3.210 3.210 3.210 . 0 0 "[ ]" 1 758 1 75 THR HA 1 78 GLN HE22 0.000 . 3.500 2.433 2.433 2.433 . 0 0 "[ ]" 1 759 1 75 THR HB 1 78 GLN HE21 0.000 . 5.000 5.043 5.043 5.043 0.043 1 0 "[ ]" 1 760 1 75 THR HB 1 78 GLN HE22 0.000 . 5.000 3.618 3.618 3.618 . 0 0 "[ ]" 1 761 1 75 THR MG 1 77 ALA H 0.000 . 5.000 5.027 5.027 5.027 0.027 1 0 "[ ]" 1 762 1 75 THR MG 1 78 GLN HE21 0.000 . 5.000 4.900 4.900 4.900 . 0 0 "[ ]" 1 763 1 75 THR MG 1 78 GLN HE22 0.000 . 5.000 4.214 4.214 4.214 . 0 0 "[ ]" 1 764 1 77 ALA MB 1 79 PHE HZ 0.000 . 3.500 3.527 3.527 3.527 0.027 1 0 "[ ]" 1 765 1 79 PHE HA 1 81 THR H 0.000 . 5.000 4.664 4.664 4.664 . 0 0 "[ ]" 1 766 1 79 PHE QB 1 81 THR H 0.000 . 5.000 2.684 2.684 2.684 . 0 0 "[ ]" 1 767 1 81 THR H 1 84 GLN H 0.000 . 5.000 3.628 3.628 3.628 . 0 0 "[ ]" 1 768 1 81 THR H 1 85 LEU H 0.000 . 5.000 3.626 3.626 3.626 . 0 0 "[ ]" 1 769 1 81 THR H 1 84 GLN HA 0.000 . 5.000 5.160 5.160 5.160 0.160 1 0 "[ ]" 1 770 1 81 THR H 1 84 GLN HG2 0.000 . 5.000 3.768 3.768 3.768 . 0 0 "[ ]" 1 771 1 81 THR HA 1 83 GLN H 0.000 . 5.000 4.414 4.414 4.414 . 0 0 "[ ]" 1 772 1 81 THR HB 1 83 GLN H 0.000 . 5.000 4.073 4.073 4.073 . 0 0 "[ ]" 1 773 1 81 THR HB 1 84 GLN H 0.000 . 5.000 4.375 4.375 4.375 . 0 0 "[ ]" 1 774 1 81 THR MG 1 83 GLN H 0.000 . 3.500 3.405 3.405 3.405 . 0 0 "[ ]" 1 775 1 81 THR MG 1 84 GLN H 0.000 . 3.500 2.178 2.178 2.178 . 0 0 "[ ]" 1 776 1 81 THR MG 1 85 LEU H 0.000 . 3.500 3.695 3.695 3.695 0.195 1 0 "[ ]" 1 777 1 81 THR MG 1 84 GLN HB3 0.000 . 3.500 3.208 3.208 3.208 . 0 0 "[ ]" 1 778 1 81 THR MG 1 84 GLN HB2 0.000 . 3.500 1.775 1.775 1.775 . 0 0 "[ ]" 1 779 1 81 THR MG 1 84 GLN HG3 0.000 . 5.000 2.842 2.842 2.842 . 0 0 "[ ]" 1 780 1 81 THR MG 1 84 GLN HG2 0.000 . 5.000 1.704 1.704 1.704 . 0 0 "[ ]" 1 781 1 81 THR HG1 1 83 GLN H 0.000 . 5.000 1.783 1.783 1.783 . 0 0 "[ ]" 1 782 1 81 THR HG1 1 84 GLN H 0.000 . 3.500 2.023 2.023 2.023 . 0 0 "[ ]" 1 783 1 81 THR HG1 1 85 LEU H 0.000 . 5.000 4.142 4.142 4.142 . 0 0 "[ ]" 1 784 1 81 THR HG1 1 84 GLN HA 0.000 . 5.000 4.732 4.732 4.732 . 0 0 "[ ]" 1 785 1 81 THR HG1 1 84 GLN HB3 0.000 . 5.000 5.109 5.109 5.109 0.109 1 0 "[ ]" 1 786 1 81 THR HG1 1 84 GLN HB2 0.000 . 5.000 3.537 3.537 3.537 . 0 0 "[ ]" 1 787 1 81 THR HG1 1 84 GLN HG3 0.000 . 5.000 5.000 5.000 5.000 0.000 1 0 "[ ]" 1 788 1 81 THR HG1 1 84 GLN HG2 0.000 . 5.000 3.337 3.337 3.337 . 0 0 "[ ]" 1 789 1 81 THR HG1 1 84 GLN HE21 0.000 . 5.000 3.363 3.363 3.363 . 0 0 "[ ]" 1 790 1 81 THR HG1 1 84 GLN HE22 0.000 . 5.000 5.048 5.048 5.048 0.048 1 0 "[ ]" 1 791 1 82 LEU H 1 84 GLN H 0.000 . 5.000 3.872 3.872 3.872 . 0 0 "[ ]" 1 792 1 82 LEU HA 1 85 LEU H 0.000 . 3.500 3.265 3.265 3.265 . 0 0 "[ ]" 1 793 1 82 LEU MD2 1 85 LEU MD1 0.000 . 5.000 3.846 3.846 3.846 . 0 0 "[ ]" 1 794 1 83 GLN H 1 85 LEU H 0.000 . 5.000 3.908 3.908 3.908 . 0 0 "[ ]" 1 795 1 83 GLN HA 1 86 VAL MG2 0.000 . 5.000 1.742 1.742 1.742 . 0 0 "[ ]" 1 796 1 83 GLN HA 1 86 VAL MG1 0.000 . 5.000 2.952 2.952 2.952 . 0 0 "[ ]" 1 797 1 84 GLN HA 1 87 GLN HB3 0.000 . 3.500 2.747 2.747 2.747 . 0 0 "[ ]" 1 798 1 84 GLN HA 1 87 GLN HB2 0.000 . 3.500 2.664 2.664 2.664 . 0 0 "[ ]" 1 799 1 84 GLN H 1 86 VAL MG2 0.000 . 5.000 3.783 3.783 3.783 . 0 0 "[ ]" 1 800 1 84 GLN H 1 86 VAL MG1 0.000 . 5.000 4.901 4.901 4.901 . 0 0 "[ ]" 1 801 1 85 LEU HA 1 88 HIS HB3 0.000 . 5.000 3.180 3.180 3.180 . 0 0 "[ ]" 1 802 1 85 LEU HA 1 88 HIS HB2 0.000 . 3.500 3.151 3.151 3.151 . 0 0 "[ ]" 1 803 1 85 LEU HA 1 89 TYR QD 0.000 . 3.500 3.180 3.180 3.180 . 0 0 "[ ]" 1 804 1 85 LEU HA 1 89 TYR QE 0.000 . 3.500 3.452 3.452 3.452 . 0 0 "[ ]" 1 805 1 85 LEU HA 1 89 TYR H 0.000 . 3.500 3.719 3.719 3.719 0.219 1 0 "[ ]" 1 806 1 85 LEU HG 1 88 HIS H 0.000 . 5.000 5.117 5.117 5.117 0.117 1 0 "[ ]" 1 807 1 85 LEU MD2 1 89 TYR QD 0.000 . 5.000 4.922 4.922 4.922 . 0 0 "[ ]" 1 808 1 85 LEU MD2 1 89 TYR QE 0.000 . 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 1 809 1 85 LEU MD1 1 89 TYR QE 0.000 . 2.700 2.683 2.683 2.683 . 0 0 "[ ]" 1 810 1 85 LEU MD1 1 89 TYR QD 0.000 . 2.700 2.708 2.708 2.708 0.008 1 0 "[ ]" 1 811 1 85 LEU MD2 1 87 GLN H 0.000 . 5.000 5.297 5.297 5.297 0.297 1 0 "[ ]" 1 812 1 85 LEU MD1 1 87 GLN H 0.000 . 5.000 4.656 4.656 4.656 . 0 0 "[ ]" 1 813 1 86 VAL HA 1 89 TYR H 0.000 . 5.000 3.396 3.396 3.396 . 0 0 "[ ]" 1 814 1 86 VAL HA 1 89 TYR HB2 0.000 . 3.500 2.515 2.515 2.515 . 0 0 "[ ]" 1 815 1 86 VAL MG2 1 88 HIS H 0.000 . 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1 816 1 86 VAL MG2 1 89 TYR H 0.000 . 5.000 5.064 5.064 5.064 0.064 1 0 "[ ]" 1 817 1 86 VAL MG2 1 90 SER H 0.000 . 5.000 4.983 4.983 4.983 . 0 0 "[ ]" 1 818 1 87 GLN HA 1 89 TYR H 0.000 . 5.000 4.674 4.674 4.674 . 0 0 "[ ]" 1 819 1 89 TYR HA 1 92 ARG H 0.000 . 3.500 2.680 2.680 2.680 . 0 0 "[ ]" 1 820 1 90 SER H 1 92 ARG H 0.000 . 3.500 3.687 3.687 3.687 0.187 1 0 "[ ]" 1 821 1 90 SER HA 1 92 ARG H 0.000 . 5.000 4.187 4.187 4.187 . 0 0 "[ ]" 1 822 1 90 SER HB3 1 92 ARG H 0.000 . 5.000 4.983 4.983 4.983 . 0 0 "[ ]" 1 823 1 90 SER HB2 1 92 ARG H 0.000 . 5.000 4.992 4.992 4.992 . 0 0 "[ ]" 1 824 1 92 ARG HA 1 94 ALA H 0.000 . 5.000 4.178 4.178 4.178 . 0 0 "[ ]" 1 825 1 92 ARG HB3 1 94 ALA H 0.000 . 5.000 3.069 3.069 3.069 . 0 0 "[ ]" 1 826 1 92 ARG HB2 1 94 ALA H 0.000 . 5.000 3.284 3.284 3.284 . 0 0 "[ ]" 1 827 1 92 ARG QD 1 94 ALA H 0.000 . 5.000 4.576 4.576 4.576 . 0 0 "[ ]" 1 828 1 93 ALA HA 1 96 LEU MD2 0.000 . 5.000 2.566 2.566 2.566 . 0 0 "[ ]" 1 829 1 93 ALA HA 1 96 LEU H 0.000 . 5.000 4.837 4.837 4.837 . 0 0 "[ ]" 1 830 1 93 ALA MB 1 96 LEU MD1 0.000 . 5.000 3.901 3.901 3.901 . 0 0 "[ ]" 1 831 1 93 ALA MB 1 97 SER H 0.000 . 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 1 832 1 94 ALA HA 1 96 LEU H 0.000 . 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 1 833 1 96 LEU H 1 98 SER H 0.000 . 5.000 5.069 5.069 5.069 0.069 1 0 "[ ]" 1 834 1 96 LEU QB 1 98 SER H 0.000 . 3.500 3.547 3.547 3.547 0.047 1 0 "[ ]" 1 835 1 96 LEU HG 1 98 SER H 0.000 . 3.500 1.818 1.818 1.818 . 0 0 "[ ]" 1 836 1 96 LEU HG 1 99 ARG H 0.000 . 5.000 4.855 4.855 4.855 . 0 0 "[ ]" 1 837 1 96 LEU MD2 1 98 SER H 0.000 . 3.500 3.255 3.255 3.255 . 0 0 "[ ]" 1 838 1 96 LEU MD1 1 98 SER H 0.000 . 5.000 3.202 3.202 3.202 . 0 0 "[ ]" 1 839 1 96 LEU MD1 1 100 LEU H 0.000 . 5.000 4.134 4.134 4.134 . 0 0 "[ ]" 1 840 1 2 ILE MG 1 8 TYR QE 0.000 . 5.000 4.669 4.669 4.669 . 0 0 "[ ]" 1 841 1 2 ILE MG 1 82 LEU MD1 0.000 . 3.500 2.914 2.914 2.914 . 0 0 "[ ]" 1 842 1 2 ILE MD 1 8 TYR QD 0.000 . 5.000 2.471 2.471 2.471 . 0 0 "[ ]" 1 843 1 2 ILE MD 1 8 TYR QE 0.000 . 3.500 2.799 2.799 2.799 . 0 0 "[ ]" 1 844 1 2 ILE MD 1 43 TYR QD 0.000 . 5.000 5.123 5.123 5.123 0.123 1 0 "[ ]" 1 845 1 2 ILE MD 1 82 LEU QB 0.000 . 5.000 2.083 2.083 2.083 . 0 0 "[ ]" 1 846 1 2 ILE MD 1 82 LEU MD1 0.000 . 3.500 2.516 2.516 2.516 . 0 0 "[ ]" 1 847 1 3 GLN HB3 1 8 TYR H 0.000 . 5.000 3.646 3.646 3.646 . 0 0 "[ ]" 1 848 1 7 TRP H 1 101 VAL H 0.000 . 5.000 5.060 5.060 5.060 0.060 1 0 "[ ]" 1 849 1 7 TRP H 1 101 VAL MG1 0.000 . 5.000 4.098 4.098 4.098 . 0 0 "[ ]" 1 850 1 7 TRP H 1 101 VAL MG2 0.000 . 5.000 2.891 2.891 2.891 . 0 0 "[ ]" 1 851 1 7 TRP HA 1 33 ILE H 0.000 . 5.000 3.964 3.964 3.964 . 0 0 "[ ]" 1 852 1 7 TRP HB2 1 33 ILE H 0.000 . 5.000 4.842 4.842 4.842 . 0 0 "[ ]" 1 853 1 7 TRP HD1 1 86 VAL MG1 0.000 . 5.000 4.028 4.028 4.028 . 0 0 "[ ]" 1 854 1 7 TRP HD1 1 86 VAL MG2 0.000 . 5.000 4.039 4.039 4.039 . 0 0 "[ ]" 1 855 1 7 TRP HE1 1 83 GLN HA 0.000 . 5.000 4.406 4.406 4.406 . 0 0 "[ ]" 1 856 1 7 TRP HE1 1 86 VAL MG1 0.000 . 5.000 3.677 3.677 3.677 . 0 0 "[ ]" 1 857 1 7 TRP HE1 1 86 VAL MG2 0.000 . 5.000 2.560 2.560 2.560 . 0 0 "[ ]" 1 858 1 7 TRP HE3 1 33 ILE HB 0.000 . 3.500 2.537 2.537 2.537 . 0 0 "[ ]" 1 859 1 7 TRP HE3 1 33 ILE H 0.000 . 5.000 4.461 4.461 4.461 . 0 0 "[ ]" 1 860 1 7 TRP HH2 1 82 LEU QB 0.000 . 5.000 2.290 2.290 2.290 . 0 0 "[ ]" 1 861 1 7 TRP HH2 1 82 LEU MD2 0.000 . 5.000 4.305 4.305 4.305 . 0 0 "[ ]" 1 862 1 7 TRP HH2 1 82 LEU MD1 0.000 . 5.000 3.919 3.919 3.919 . 0 0 "[ ]" 1 863 1 7 TRP HH2 1 86 VAL MG2 0.000 . 5.000 3.621 3.621 3.621 . 0 0 "[ ]" 1 864 1 7 TRP HZ2 1 86 VAL MG1 0.000 . 5.000 3.048 3.048 3.048 . 0 0 "[ ]" 1 865 1 7 TRP HZ3 1 33 ILE HB 0.000 . 5.000 3.562 3.562 3.562 . 0 0 "[ ]" 1 866 1 7 TRP HZ3 1 33 ILE MG 0.000 . 5.000 2.960 2.960 2.960 . 0 0 "[ ]" 1 867 1 7 TRP HZ3 1 82 LEU MD2 0.000 . 5.000 2.897 2.897 2.897 . 0 0 "[ ]" 1 868 1 7 TRP HZ3 1 82 LEU MD1 0.000 . 5.000 3.569 3.569 3.569 . 0 0 "[ ]" 1 869 1 7 TRP HZ3 1 86 VAL MG2 0.000 . 5.000 4.528 4.528 4.528 . 0 0 "[ ]" 1 870 1 8 TYR H 1 33 ILE QG 0.000 . 5.000 5.033 5.033 5.033 0.033 1 0 "[ ]" 1 871 1 8 TYR H 1 33 ILE HB 0.000 . 5.000 4.014 4.014 4.014 . 0 0 "[ ]" 1 872 1 8 TYR H 1 101 VAL MG1 0.000 . 5.000 4.804 4.804 4.804 . 0 0 "[ ]" 1 873 1 8 TYR H 1 101 VAL MG2 0.000 . 5.000 4.196 4.196 4.196 . 0 0 "[ ]" 1 874 1 8 TYR HA 1 33 ILE H 0.000 . 3.500 1.880 1.880 1.880 . 0 0 "[ ]" 1 875 1 8 TYR HB2 1 34 ARG H 0.000 . 5.000 5.033 5.033 5.033 0.033 1 0 "[ ]" 1 876 1 8 TYR QD 1 33 ILE H 0.000 . 5.000 4.675 4.675 4.675 . 0 0 "[ ]" 1 877 1 8 TYR QD 1 34 ARG H 0.000 . 5.000 4.050 4.050 4.050 . 0 0 "[ ]" 1 878 1 8 TYR QD 1 82 LEU MD1 0.000 . 3.500 3.630 3.630 3.630 0.130 1 0 "[ ]" 1 879 1 8 TYR QE 1 35 GLU H 0.000 . 5.000 4.755 4.755 4.755 . 0 0 "[ ]" 1 880 1 8 TYR QE 1 33 ILE MG 0.000 . 3.500 3.546 3.546 3.546 0.046 1 0 "[ ]" 1 881 1 9 PHE H 1 33 ILE H 0.000 . 5.000 2.761 2.761 2.761 . 0 0 "[ ]" 1 882 1 9 PHE H 1 33 ILE HB 0.000 . 5.000 3.631 3.631 3.631 . 0 0 "[ ]" 1 883 1 9 PHE HB2 1 33 ILE H 0.000 . 5.000 4.162 4.162 4.162 . 0 0 "[ ]" 1 884 1 9 PHE QD 1 20 GLN QB 0.000 . 3.500 3.558 3.558 3.558 0.058 1 0 "[ ]" 1 885 1 9 PHE QD 1 20 GLN QG 0.000 . 5.000 3.686 3.686 3.686 . 0 0 "[ ]" 1 886 1 9 PHE QD 1 33 ILE H 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1 887 1 9 PHE QE 1 20 GLN QG 0.000 . 5.000 3.884 3.884 3.884 . 0 0 "[ ]" 1 888 1 9 PHE QE 1 32 LEU MD2 0.000 . 5.000 3.136 3.136 3.136 . 0 0 "[ ]" 1 889 1 10 GLY H 1 35 GLU H 0.000 . 5.000 4.360 4.360 4.360 . 0 0 "[ ]" 1 890 1 10 GLY HA2 1 35 GLU H 0.000 . 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1 891 1 11 LYS H 1 34 ARG HA 0.000 . 5.000 4.973 4.973 4.973 . 0 0 "[ ]" 1 892 1 11 LYS H 1 35 GLU H 0.000 . 5.000 4.464 4.464 4.464 . 0 0 "[ ]" 1 893 1 11 LYS H 1 35 GLU QG 0.000 . 5.000 5.013 5.013 5.013 0.013 1 0 "[ ]" 1 894 1 11 LYS HA 1 35 GLU H 0.000 . 3.500 2.005 2.005 2.005 . 0 0 "[ ]" 1 895 1 11 LYS HA 1 35 GLU HB3 0.000 . 5.000 3.560 3.560 3.560 . 0 0 "[ ]" 1 896 1 12 LEU H 1 35 GLU H 0.000 . 3.500 2.211 2.211 2.211 . 0 0 "[ ]" 1 897 1 12 LEU H 1 35 GLU HB2 0.000 . 5.000 3.544 3.544 3.544 . 0 0 "[ ]" 1 898 1 12 LEU H 1 35 GLU HB3 0.000 . 5.000 5.108 5.108 5.108 0.108 1 0 "[ ]" 1 899 1 12 LEU MD1 1 17 ALA H 0.000 . 5.000 4.015 4.015 4.015 . 0 0 "[ ]" 1 900 1 12 LEU MD2 1 17 ALA H 0.000 . 3.500 3.059 3.059 3.059 . 0 0 "[ ]" 1 901 1 12 LEU MD2 1 17 ALA HA 0.000 . 2.700 2.371 2.371 2.371 . 0 0 "[ ]" 1 902 1 12 LEU MD2 1 17 ALA MB 0.000 . 2.700 2.715 2.715 2.715 0.015 1 0 "[ ]" 1 903 1 12 LEU MD2 1 32 LEU MD2 0.000 . 3.500 3.295 3.295 3.295 . 0 0 "[ ]" 1 904 1 14 ARG H 1 37 GLU H 0.000 . 5.000 4.946 4.946 4.946 . 0 0 "[ ]" 1 905 1 14 ARG H 1 37 GLU QB 0.000 . 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1 906 1 14 ARG H 1 37 GLU QG 0.000 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1 907 1 14 ARG HA 1 60 HIS HE1 0.000 . 3.500 3.361 3.361 3.361 . 0 0 "[ ]" 1 908 1 17 ALA H 1 32 LEU MD2 0.000 . 5.000 4.992 4.992 4.992 . 0 0 "[ ]" 1 909 1 17 ALA HA 1 58 VAL MG2 0.000 . 5.000 5.043 5.043 5.043 0.043 1 0 "[ ]" 1 910 1 17 ALA HA 1 58 VAL MG1 0.000 . 5.000 4.298 4.298 4.298 . 0 0 "[ ]" 1 911 1 17 ALA HA 1 60 HIS HE1 0.000 . 5.000 5.006 5.006 5.006 0.006 1 0 "[ ]" 1 912 1 17 ALA HA 1 32 LEU MD2 0.000 . 5.000 2.796 2.796 2.796 . 0 0 "[ ]" 1 913 1 17 ALA MB 1 32 LEU MD1 0.000 . 3.500 2.692 2.692 2.692 . 0 0 "[ ]" 1 914 1 17 ALA MB 1 32 LEU MD2 0.000 . 2.700 2.624 2.624 2.624 . 0 0 "[ ]" 1 915 1 17 ALA MB 1 58 VAL MG1 0.000 . 3.500 2.824 2.824 2.824 . 0 0 "[ ]" 1 916 1 17 ALA MB 1 60 HIS HE1 0.000 . 3.500 2.539 2.539 2.539 . 0 0 "[ ]" 1 917 1 18 GLU H 1 58 VAL MG2 0.000 . 5.000 4.604 4.604 4.604 . 0 0 "[ ]" 1 918 1 18 GLU H 1 58 VAL MG1 0.000 . 5.000 3.204 3.204 3.204 . 0 0 "[ ]" 1 919 1 18 GLU H 1 60 HIS HE1 0.000 . 5.000 2.926 2.926 2.926 . 0 0 "[ ]" 1 920 1 18 GLU QB 1 60 HIS HE1 0.000 . 5.000 2.712 2.712 2.712 . 0 0 "[ ]" 1 921 1 18 GLU QG 1 58 VAL MG2 0.000 . 5.000 4.850 4.850 4.850 . 0 0 "[ ]" 1 922 1 18 GLU QG 1 58 VAL MG1 0.000 . 5.000 3.881 3.881 3.881 . 0 0 "[ ]" 1 923 1 19 ARG H 1 58 VAL MG2 0.000 . 5.000 5.016 5.016 5.016 0.016 1 0 "[ ]" 1 924 1 19 ARG H 1 58 VAL MG1 0.000 . 5.000 4.615 4.615 4.615 . 0 0 "[ ]" 1 925 1 20 GLN H 1 32 LEU MD2 0.000 . 5.000 4.891 4.891 4.891 . 0 0 "[ ]" 1 926 1 21 LEU H 1 32 LEU MD2 0.000 . 5.000 4.268 4.268 4.268 . 0 0 "[ ]" 1 927 1 21 LEU H 1 58 VAL MG2 0.000 . 5.000 3.232 3.232 3.232 . 0 0 "[ ]" 1 928 1 21 LEU H 1 58 VAL MG1 0.000 . 5.000 4.207 4.207 4.207 . 0 0 "[ ]" 1 929 1 21 LEU HA 1 26 ASN H 0.000 . 5.000 3.393 3.393 3.393 . 0 0 "[ ]" 1 930 1 21 LEU QD 1 31 PHE HA 0.000 . 5.000 3.608 3.608 3.608 . 0 0 "[ ]" 1 931 1 21 LEU QD 1 32 LEU H 0.000 . 5.000 3.128 3.128 3.128 . 0 0 "[ ]" 1 932 1 21 LEU QD 1 47 ILE H 0.000 . 5.000 3.687 3.687 3.687 . 0 0 "[ ]" 1 933 1 21 LEU QD 1 48 ARG HA 0.000 . 5.000 2.579 2.579 2.579 . 0 0 "[ ]" 1 934 1 21 LEU QD 1 59 LYS H 0.000 . 5.000 4.582 4.582 4.582 . 0 0 "[ ]" 1 935 1 22 LEU H 1 48 ARG QD 0.000 . 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1 936 1 22 LEU H 1 58 VAL MG1 0.000 . 5.000 4.758 4.758 4.758 . 0 0 "[ ]" 1 937 1 22 LEU MD2 1 56 ASP HB3 0.000 . 5.000 1.926 1.926 1.926 . 0 0 "[ ]" 1 938 1 22 LEU MD1 1 56 ASP HA 0.000 . 5.000 4.212 4.212 4.212 . 0 0 "[ ]" 1 939 1 22 LEU MD1 1 56 ASP HB3 0.000 . 5.000 3.469 3.469 3.469 . 0 0 "[ ]" 1 940 1 22 LEU MD1 1 56 ASP HB2 0.000 . 5.000 2.186 2.186 2.186 . 0 0 "[ ]" 1 941 1 22 LEU MD1 1 57 HIS H 0.000 . 5.000 3.170 3.170 3.170 . 0 0 "[ ]" 1 942 1 22 LEU MD1 1 58 VAL H 0.000 . 5.000 3.467 3.467 3.467 . 0 0 "[ ]" 1 943 1 27 PRO HD3 1 30 THR HG1 0.000 . 5.000 5.182 5.182 5.182 0.182 1 0 "[ ]" 1 944 1 28 ARG H 1 50 TRP HB3 0.000 . 5.000 4.189 4.189 4.189 . 0 0 "[ ]" 1 945 1 28 ARG H 1 48 ARG QB 0.000 . 5.000 4.473 4.473 4.473 . 0 0 "[ ]" 1 946 1 28 ARG HA 1 49 ASP H 0.000 . 5.000 4.050 4.050 4.050 . 0 0 "[ ]" 1 947 1 28 ARG QB 1 30 THR H 0.000 . 5.000 4.306 4.306 4.306 . 0 0 "[ ]" 1 948 1 29 GLY H 1 47 ILE QG 0.000 . 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1 949 1 29 GLY H 1 47 ILE MD 0.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1 950 1 29 GLY H 1 49 ASP HA 0.000 . 5.000 3.315 3.315 3.315 . 0 0 "[ ]" 1 951 1 30 THR H 1 47 ILE HA 0.000 . 5.000 4.749 4.749 4.749 . 0 0 "[ ]" 1 952 1 30 THR H 1 48 ARG H 0.000 . 5.000 2.933 2.933 2.933 . 0 0 "[ ]" 1 953 1 30 THR H 1 48 ARG QB 0.000 . 5.000 2.718 2.718 2.718 . 0 0 "[ ]" 1 954 1 30 THR H 1 48 ARG QD 0.000 . 5.000 4.526 4.526 4.526 . 0 0 "[ ]" 1 955 1 30 THR H 1 49 ASP HA 0.000 . 5.000 5.052 5.052 5.052 0.052 1 0 "[ ]" 1 956 1 30 THR H 1 101 VAL MG1 0.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1 957 1 30 THR H 1 102 VAL MG2 0.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1 958 1 30 THR HB 1 48 ARG H 0.000 . 5.000 3.411 3.411 3.411 . 0 0 "[ ]" 1 959 1 30 THR MG 1 48 ARG H 0.000 . 5.000 4.354 4.354 4.354 . 0 0 "[ ]" 1 960 1 30 THR HG1 1 102 VAL MG2 0.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1 961 1 31 PHE H 1 102 VAL MG2 0.000 . 5.000 4.633 4.633 4.633 . 0 0 "[ ]" 1 962 1 31 PHE H 1 102 VAL H 0.000 . 5.000 3.385 3.385 3.385 . 0 0 "[ ]" 1 963 1 31 PHE HA 1 47 ILE HA 0.000 . 2.700 1.852 1.852 1.852 . 0 0 "[ ]" 1 964 1 31 PHE HA 1 48 ARG H 0.000 . 3.500 3.512 3.512 3.512 0.012 1 0 "[ ]" 1 965 1 32 LEU H 1 46 SER H 0.000 . 5.000 3.819 3.819 3.819 . 0 0 "[ ]" 1 966 1 32 LEU H 1 45 LEU HA 0.000 . 5.000 4.798 4.798 4.798 . 0 0 "[ ]" 1 967 1 32 LEU H 1 47 ILE HA 0.000 . 5.000 3.202 3.202 3.202 . 0 0 "[ ]" 1 968 1 32 LEU H 1 46 SER HB3 0.000 . 5.000 4.756 4.756 4.756 . 0 0 "[ ]" 1 969 1 32 LEU H 1 46 SER HB2 0.000 . 5.000 3.119 3.119 3.119 . 0 0 "[ ]" 1 970 1 32 LEU MD2 1 46 SER H 0.000 . 5.000 4.183 4.183 4.183 . 0 0 "[ ]" 1 971 1 33 ILE HA 1 45 LEU HA 0.000 . 5.000 1.876 1.876 1.876 . 0 0 "[ ]" 1 972 1 33 ILE HA 1 46 SER H 0.000 . 3.500 2.659 2.659 2.659 . 0 0 "[ ]" 1 973 1 33 ILE MG 1 82 LEU MD2 0.000 . 3.500 2.285 2.285 2.285 . 0 0 "[ ]" 1 974 1 33 ILE MG 1 82 LEU MD1 0.000 . 3.500 3.390 3.390 3.390 . 0 0 "[ ]" 1 975 1 34 ARG H 1 43 TYR HB3 0.000 . 5.000 4.327 4.327 4.327 . 0 0 "[ ]" 1 976 1 34 ARG H 1 44 SER H 0.000 . 3.500 2.428 2.428 2.428 . 0 0 "[ ]" 1 977 1 34 ARG H 1 44 SER HB3 0.000 . 5.000 2.746 2.746 2.746 . 0 0 "[ ]" 1 978 1 34 ARG H 1 44 SER HB2 0.000 . 5.000 4.305 4.305 4.305 . 0 0 "[ ]" 1 979 1 34 ARG H 1 45 LEU H 0.000 . 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1 980 1 34 ARG H 1 45 LEU HA 0.000 . 5.000 3.881 3.881 3.881 . 0 0 "[ ]" 1 981 1 35 GLU H 1 43 TYR QD 0.000 . 5.000 3.723 3.723 3.723 . 0 0 "[ ]" 1 982 1 35 GLU HA 1 44 SER H 0.000 . 5.000 3.831 3.831 3.831 . 0 0 "[ ]" 1 983 1 35 GLU HA 1 43 TYR HA 0.000 . 5.000 1.938 1.938 1.938 . 0 0 "[ ]" 1 984 1 35 GLU HA 1 43 TYR H 0.000 . 5.000 4.641 4.641 4.641 . 0 0 "[ ]" 1 985 1 35 GLU HA 1 43 TYR QD 0.000 . 2.700 2.723 2.723 2.723 0.023 1 0 "[ ]" 1 986 1 36 SER H 1 42 ALA HA 0.000 . 5.000 4.564 4.564 4.564 . 0 0 "[ ]" 1 987 1 36 SER H 1 44 SER H 0.000 . 5.000 4.368 4.368 4.368 . 0 0 "[ ]" 1 988 1 36 SER H 1 42 ALA H 0.000 . 5.000 3.612 3.612 3.612 . 0 0 "[ ]" 1 989 1 36 SER H 1 43 TYR HA 0.000 . 3.500 2.512 2.512 2.512 . 0 0 "[ ]" 1 990 1 36 SER H 1 43 TYR HB2 0.000 . 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1 991 1 36 SER H 1 43 TYR HB3 0.000 . 5.000 5.045 5.045 5.045 0.045 1 0 "[ ]" 1 992 1 36 SER H 1 42 ALA MB 0.000 . 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 1 993 1 36 SER HB2 1 42 ALA H 0.000 . 3.500 2.874 2.874 2.874 . 0 0 "[ ]" 1 994 1 36 SER HB2 1 43 TYR H 0.000 . 5.000 3.986 3.986 3.986 . 0 0 "[ ]" 1 995 1 36 SER HB3 1 42 ALA H 0.000 . 5.000 4.282 4.282 4.282 . 0 0 "[ ]" 1 996 1 36 SER H 1 43 TYR H 0.000 . 5.000 3.840 3.840 3.840 . 0 0 "[ ]" 1 997 1 38 THR HB 1 62 LYS QG 0.000 . 5.000 4.262 4.262 4.262 . 0 0 "[ ]" 1 998 1 43 TYR H 1 63 ILE H 0.000 . 5.000 3.812 3.812 3.812 . 0 0 "[ ]" 1 999 1 43 TYR H 1 63 ILE HA 0.000 . 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1 1000 1 43 TYR H 1 63 ILE HB 0.000 . 3.500 3.553 3.553 3.553 0.053 1 0 "[ ]" 1 1001 1 43 TYR H 1 63 ILE MD 0.000 . 5.000 4.903 4.903 4.903 . 0 0 "[ ]" 1 1002 1 43 TYR H 1 64 ARG H 0.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1 1003 1 43 TYR H 1 63 ILE MG 0.000 . 3.500 3.191 3.191 3.191 . 0 0 "[ ]" 1 1004 1 43 TYR HA 1 63 ILE H 0.000 . 5.000 4.665 4.665 4.665 . 0 0 "[ ]" 1 1005 1 43 TYR QB 1 63 ILE H 0.000 . 3.500 3.534 3.534 3.534 0.034 1 0 "[ ]" 1 1006 1 43 TYR QD 1 82 LEU MD2 0.000 . 3.500 2.725 2.725 2.725 . 0 0 "[ ]" 1 1007 1 43 TYR QD 1 82 LEU MD1 0.000 . 3.500 2.599 2.599 2.599 . 0 0 "[ ]" 1 1008 1 44 SER H 1 63 ILE HB 0.000 . 3.500 2.877 2.877 2.877 . 0 0 "[ ]" 1 1009 1 44 SER H 1 63 ILE MD 0.000 . 5.000 2.428 2.428 2.428 . 0 0 "[ ]" 1 1010 1 44 SER HA 1 63 ILE H 0.000 . 5.000 1.761 1.761 1.761 . 0 0 "[ ]" 1 1011 1 44 SER HA 1 62 LYS HA 0.000 . 5.000 2.270 2.270 2.270 . 0 0 "[ ]" 1 1012 1 44 SER HA 1 61 TYR H 0.000 . 5.000 4.467 4.467 4.467 . 0 0 "[ ]" 1 1013 1 44 SER HA 1 62 LYS H 0.000 . 5.000 4.536 4.536 4.536 . 0 0 "[ ]" 1 1014 1 44 SER HB2 1 63 ILE H 0.000 . 3.500 3.562 3.562 3.562 0.062 1 0 "[ ]" 1 1015 1 45 LEU H 1 60 HIS HA 0.000 . 5.000 4.239 4.239 4.239 . 0 0 "[ ]" 1 1016 1 45 LEU H 1 61 TYR H 0.000 . 3.500 2.428 2.428 2.428 . 0 0 "[ ]" 1 1017 1 45 LEU H 1 62 LYS HA 0.000 . 3.500 3.505 3.505 3.505 0.005 1 0 "[ ]" 1 1018 1 45 LEU H 1 61 TYR QB 0.000 . 3.500 3.400 3.400 3.400 . 0 0 "[ ]" 1 1019 1 45 LEU H 1 63 ILE QG 0.000 . 5.000 4.303 4.303 4.303 . 0 0 "[ ]" 1 1020 1 45 LEU H 1 73 ILE MD 0.000 . 5.000 4.608 4.608 4.608 . 0 0 "[ ]" 1 1021 1 45 LEU QB 1 61 TYR H 0.000 . 3.500 3.068 3.068 3.068 . 0 0 "[ ]" 1 1022 1 45 LEU HG 1 61 TYR H 0.000 . 5.000 4.061 4.061 4.061 . 0 0 "[ ]" 1 1023 1 45 LEU MD1 1 61 TYR H 0.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1 1024 1 45 LEU MD2 1 61 TYR H 0.000 . 5.000 4.474 4.474 4.474 . 0 0 "[ ]" 1 1025 1 45 LEU MD2 1 61 TYR HB3 0.000 . 5.000 3.524 3.524 3.524 . 0 0 "[ ]" 1 1026 1 45 LEU MD2 1 61 TYR HB2 0.000 . 5.000 2.703 2.703 2.703 . 0 0 "[ ]" 1 1027 1 45 LEU MD2 1 61 TYR QD 0.000 . 3.500 3.325 3.325 3.325 . 0 0 "[ ]" 1 1028 1 45 LEU MD2 1 61 TYR QE 0.000 . 5.000 4.614 4.614 4.614 . 0 0 "[ ]" 1 1029 1 45 LEU MD2 1 73 ILE MD 0.000 . 2.700 1.790 1.790 1.790 . 0 0 "[ ]" 1 1030 1 45 LEU MD2 1 89 TYR QD 0.000 . 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 1 1031 1 45 LEU MD2 1 100 LEU MD1 0.000 . 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1 1032 1 45 LEU MD2 1 100 LEU MD2 0.000 . 5.000 5.017 5.017 5.017 0.017 1 0 "[ ]" 1 1033 1 46 SER HA 1 59 LYS H 0.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1 1034 1 46 SER HA 1 60 HIS H 0.000 . 5.000 4.539 4.539 4.539 . 0 0 "[ ]" 1 1035 1 46 SER HA 1 61 TYR H 0.000 . 3.500 3.277 3.277 3.277 . 0 0 "[ ]" 1 1036 1 46 SER HA 1 60 HIS HA 0.000 . 3.500 1.855 1.855 1.855 . 0 0 "[ ]" 1 1037 1 46 SER HA 1 60 HIS HE1 0.000 . 5.000 4.609 4.609 4.609 . 0 0 "[ ]" 1 1038 1 46 SER HB3 1 58 VAL MG1 0.000 . 3.500 2.880 2.880 2.880 . 0 0 "[ ]" 1 1039 1 46 SER HB2 1 58 VAL MG1 0.000 . 5.000 3.521 3.521 3.521 . 0 0 "[ ]" 1 1040 1 47 ILE H 1 60 HIS HA 0.000 . 3.500 3.137 3.137 3.137 . 0 0 "[ ]" 1 1041 1 47 ILE H 1 58 VAL MG1 0.000 . 2.700 2.557 2.557 2.557 . 0 0 "[ ]" 1 1042 1 47 ILE H 1 59 LYS H 0.000 . 5.000 2.973 2.973 2.973 . 0 0 "[ ]" 1 1043 1 47 ILE H 1 60 HIS H 0.000 . 5.000 4.554 4.554 4.554 . 0 0 "[ ]" 1 1044 1 47 ILE H 1 61 TYR H 0.000 . 5.000 5.068 5.068 5.068 0.068 1 0 "[ ]" 1 1045 1 47 ILE MG 1 60 HIS H 0.000 . 5.000 3.601 3.601 3.601 . 0 0 "[ ]" 1 1046 1 47 ILE MG 1 61 TYR QD 0.000 . 3.500 2.069 2.069 2.069 . 0 0 "[ ]" 1 1047 1 47 ILE MG 1 61 TYR QE 0.000 . 3.500 2.382 2.382 2.382 . 0 0 "[ ]" 1 1048 1 47 ILE MG 1 97 SER H 0.000 . 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1 1049 1 47 ILE MG 1 98 SER H 0.000 . 5.000 4.283 4.283 4.283 . 0 0 "[ ]" 1 1050 1 47 ILE MD 1 60 HIS H 0.000 . 5.000 3.996 3.996 3.996 . 0 0 "[ ]" 1 1051 1 47 ILE MD 1 61 TYR QE 0.000 . 5.000 2.027 2.027 2.027 . 0 0 "[ ]" 1 1052 1 47 ILE MD 1 97 SER H 0.000 . 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1 1053 1 47 ILE MD 1 98 SER H 0.000 . 5.000 3.927 3.927 3.927 . 0 0 "[ ]" 1 1054 1 48 ARG H 1 58 VAL MG1 0.000 . 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1 1055 1 48 ARG HA 1 57 HIS H 0.000 . 5.000 4.539 4.539 4.539 . 0 0 "[ ]" 1 1056 1 48 ARG HA 1 58 VAL H 0.000 . 5.000 4.940 4.940 4.940 . 0 0 "[ ]" 1 1057 1 48 ARG HA 1 59 LYS H 0.000 . 5.000 3.738 3.738 3.738 . 0 0 "[ ]" 1 1058 1 49 ASP H 1 57 HIS H 0.000 . 5.000 3.166 3.166 3.166 . 0 0 "[ ]" 1 1059 1 49 ASP H 1 58 VAL HA 0.000 . 3.500 2.906 2.906 2.906 . 0 0 "[ ]" 1 1060 1 49 ASP H 1 58 VAL MG2 0.000 . 5.000 3.287 3.287 3.287 . 0 0 "[ ]" 1 1061 1 49 ASP H 1 58 VAL MG1 0.000 . 5.000 5.021 5.021 5.021 0.021 1 0 "[ ]" 1 1062 1 49 ASP H 1 58 VAL H 0.000 . 5.000 4.430 4.430 4.430 . 0 0 "[ ]" 1 1063 1 49 ASP H 1 59 LYS H 0.000 . 5.000 4.321 4.321 4.321 . 0 0 "[ ]" 1 1064 1 50 TRP HA 1 55 GLY H 0.000 . 5.000 5.080 5.080 5.080 0.080 1 0 "[ ]" 1 1065 1 50 TRP HA 1 56 ASP H 0.000 . 5.000 4.517 4.517 4.517 . 0 0 "[ ]" 1 1066 1 50 TRP HA 1 57 HIS H 0.000 . 3.500 2.806 2.806 2.806 . 0 0 "[ ]" 1 1067 1 50 TRP HD1 1 55 GLY HA2 0.000 . 3.500 2.926 2.926 2.926 . 0 0 "[ ]" 1 1068 1 50 TRP HD1 1 56 ASP H 0.000 . 5.000 2.350 2.350 2.350 . 0 0 "[ ]" 1 1069 1 50 TRP HD1 1 56 ASP HA 0.000 . 3.500 2.262 2.262 2.262 . 0 0 "[ ]" 1 1070 1 50 TRP HD1 1 57 HIS H 0.000 . 5.000 4.710 4.710 4.710 . 0 0 "[ ]" 1 1071 1 50 TRP HE1 1 55 GLY H 0.000 . 3.500 3.600 3.600 3.600 0.100 1 0 "[ ]" 1 1072 1 50 TRP HE1 1 55 GLY HA2 0.000 . 5.000 2.161 2.161 2.161 . 0 0 "[ ]" 1 1073 1 50 TRP HE1 1 56 ASP H 0.000 . 5.000 3.923 3.923 3.923 . 0 0 "[ ]" 1 1074 1 50 TRP HE3 1 56 ASP HA 0.000 . 5.000 5.175 5.175 5.175 0.175 1 0 "[ ]" 1 1075 1 51 ASP H 1 56 ASP H 0.000 . 5.000 4.736 4.736 4.736 . 0 0 "[ ]" 1 1076 1 51 ASP H 1 57 HIS H 0.000 . 5.000 5.042 5.042 5.042 0.042 1 0 "[ ]" 1 1077 1 51 ASP H 1 56 ASP HA 0.000 . 5.000 3.212 3.212 3.212 . 0 0 "[ ]" 1 1078 1 61 TYR H 1 73 ILE MD 0.000 . 5.000 5.030 5.030 5.030 0.030 1 0 "[ ]" 1 1079 1 61 TYR H 1 73 ILE MG 0.000 . 5.000 4.297 4.297 4.297 . 0 0 "[ ]" 1 1080 1 61 TYR HB3 1 73 ILE MD 0.000 . 5.000 2.847 2.847 2.847 . 0 0 "[ ]" 1 1081 1 61 TYR HB2 1 73 ILE MD 0.000 . 5.000 3.097 3.097 3.097 . 0 0 "[ ]" 1 1082 1 61 TYR QB 1 73 ILE HB 0.000 . 3.500 3.579 3.579 3.579 0.079 1 0 "[ ]" 1 1083 1 61 TYR QD 1 73 ILE HB 0.000 . 5.000 4.102 4.102 4.102 . 0 0 "[ ]" 1 1084 1 61 TYR QD 1 73 ILE MG 0.000 . 2.700 2.710 2.710 2.710 0.010 1 0 "[ ]" 1 1085 1 61 TYR QD 1 96 LEU MD1 0.000 . 3.500 3.062 3.062 3.062 . 0 0 "[ ]" 1 1086 1 61 TYR QE 1 96 LEU MD1 0.000 . 3.500 3.510 3.510 3.510 0.010 1 0 "[ ]" 1 1087 1 61 TYR QE 1 97 SER H 0.000 . 5.000 3.174 3.174 3.174 . 0 0 "[ ]" 1 1088 1 61 TYR QE 1 73 ILE MG 0.000 . 5.000 4.663 4.663 4.663 . 0 0 "[ ]" 1 1089 1 62 LYS H 1 73 ILE MG 0.000 . 5.000 3.910 3.910 3.910 . 0 0 "[ ]" 1 1090 1 63 ILE QG 1 72 TYR H 0.000 . 5.000 4.828 4.828 4.828 . 0 0 "[ ]" 1 1091 1 63 ILE QG 1 73 ILE H 0.000 . 5.000 3.757 3.757 3.757 . 0 0 "[ ]" 1 1092 1 63 ILE MG 1 72 TYR H 0.000 . 5.000 3.024 3.024 3.024 . 0 0 "[ ]" 1 1093 1 63 ILE MG 1 73 ILE H 0.000 . 5.000 4.076 4.076 4.076 . 0 0 "[ ]" 1 1094 1 63 ILE MD 1 73 ILE HA 0.000 . 5.000 4.407 4.407 4.407 . 0 0 "[ ]" 1 1095 1 63 ILE MD 1 73 ILE MD 0.000 . 3.500 2.630 2.630 2.630 . 0 0 "[ ]" 1 1096 1 64 ARG H 1 72 TYR H 0.000 . 3.500 3.350 3.350 3.350 . 0 0 "[ ]" 1 1097 1 64 ARG H 1 71 TYR HA 0.000 . 5.000 5.023 5.023 5.023 0.023 1 0 "[ ]" 1 1098 1 64 ARG H 1 71 TYR QD 0.000 . 5.000 4.613 4.613 4.613 . 0 0 "[ ]" 1 1099 1 64 ARG H 1 72 TYR QD 0.000 . 5.000 4.151 4.151 4.151 . 0 0 "[ ]" 1 1100 1 64 ARG H 1 72 TYR QE 0.000 . 5.000 4.389 4.389 4.389 . 0 0 "[ ]" 1 1101 1 65 LYS H 1 71 TYR QD 0.000 . 5.000 4.642 4.642 4.642 . 0 0 "[ ]" 1 1102 1 65 LYS H 1 72 TYR QE 0.000 . 5.000 3.641 3.641 3.641 . 0 0 "[ ]" 1 1103 1 65 LYS H 1 71 TYR HA 0.000 . 5.000 4.952 4.952 4.952 . 0 0 "[ ]" 1 1104 1 65 LYS HA 1 71 TYR H 0.000 . 5.000 4.479 4.479 4.479 . 0 0 "[ ]" 1 1105 1 65 LYS HA 1 72 TYR H 0.000 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 1 1106 1 65 LYS HA 1 71 TYR HA 0.000 . 2.700 2.298 2.298 2.298 . 0 0 "[ ]" 1 1107 1 65 LYS HA 1 72 TYR QD 0.000 . 3.500 3.434 3.434 3.434 . 0 0 "[ ]" 1 1108 1 65 LYS HA 1 72 TYR QE 0.000 . 3.500 3.548 3.548 3.548 0.048 1 0 "[ ]" 1 1109 1 66 LEU H 1 71 TYR H 0.000 . 5.000 4.384 4.384 4.384 . 0 0 "[ ]" 1 1110 1 66 LEU H 1 72 TYR H 0.000 . 5.000 4.448 4.448 4.448 . 0 0 "[ ]" 1 1111 1 66 LEU H 1 71 TYR QD 0.000 . 5.000 4.597 4.597 4.597 . 0 0 "[ ]" 1 1112 1 66 LEU H 1 72 TYR QD 0.000 . 3.500 3.305 3.305 3.305 . 0 0 "[ ]" 1 1113 1 66 LEU H 1 72 TYR QE 0.000 . 3.500 3.234 3.234 3.234 . 0 0 "[ ]" 1 1114 1 66 LEU H 1 71 TYR HA 0.000 . 3.500 3.591 3.591 3.591 0.091 1 0 "[ ]" 1 1115 1 66 LEU HA 1 72 TYR QD 0.000 . 5.000 4.968 4.968 4.968 . 0 0 "[ ]" 1 1116 1 66 LEU HA 1 72 TYR QE 0.000 . 5.000 3.398 3.398 3.398 . 0 0 "[ ]" 1 1117 1 66 LEU QD 1 71 TYR H 0.000 . 5.000 4.170 4.170 4.170 . 0 0 "[ ]" 1 1118 1 66 LEU QD 1 72 TYR H 0.000 . 5.000 3.780 3.780 3.780 . 0 0 "[ ]" 1 1119 1 66 LEU MD1 1 72 TYR QD 0.000 . 3.500 3.588 3.588 3.588 0.088 1 0 "[ ]" 1 1120 1 66 LEU MD1 1 72 TYR QE 0.000 . 3.500 1.876 1.876 1.876 . 0 0 "[ ]" 1 1121 1 66 LEU MD2 1 72 TYR QD 0.000 . 3.500 1.784 1.784 1.784 . 0 0 "[ ]" 1 1122 1 66 LEU MD2 1 72 TYR QE 0.000 . 3.500 1.825 1.825 1.825 . 0 0 "[ ]" 1 1123 1 66 LEU MD2 1 78 GLN HE21 0.000 . 5.000 3.362 3.362 3.362 . 0 0 "[ ]" 1 1124 1 66 LEU MD2 1 78 GLN HE22 0.000 . 5.000 3.660 3.660 3.660 . 0 0 "[ ]" 1 1125 1 66 LEU MD2 1 79 PHE H 0.000 . 5.000 4.228 4.228 4.228 . 0 0 "[ ]" 1 1126 1 70 GLY H 1 79 PHE H 0.000 . 5.000 5.077 5.077 5.077 0.077 1 0 "[ ]" 1 1127 1 70 GLY HA2 1 79 PHE H 0.000 . 3.500 2.894 2.894 2.894 . 0 0 "[ ]" 1 1128 1 70 GLY HA3 1 79 PHE H 0.000 . 5.000 3.860 3.860 3.860 . 0 0 "[ ]" 1 1129 1 70 GLY H 1 80 GLU HA 0.000 . 5.000 4.824 4.824 4.824 . 0 0 "[ ]" 1 1130 1 71 TYR H 1 79 PHE QB 0.000 . 3.500 3.543 3.543 3.543 0.043 1 0 "[ ]" 1 1131 1 71 TYR H 1 79 PHE QD 0.000 . 5.000 4.828 4.828 4.828 . 0 0 "[ ]" 1 1132 1 71 TYR H 1 78 GLN HA 0.000 . 5.000 4.545 4.545 4.545 . 0 0 "[ ]" 1 1133 1 71 TYR H 1 78 GLN HB2 0.000 . 3.500 3.531 3.531 3.531 0.031 1 0 "[ ]" 1 1134 1 71 TYR H 1 80 GLU HA 0.000 . 3.500 3.633 3.633 3.633 0.133 1 0 "[ ]" 1 1135 1 71 TYR H 1 79 PHE H 0.000 . 5.000 2.331 2.331 2.331 . 0 0 "[ ]" 1 1136 1 71 TYR H 1 81 THR H 0.000 . 5.000 4.552 4.552 4.552 . 0 0 "[ ]" 1 1137 1 71 TYR HB2 1 79 PHE H 0.000 . 3.500 3.186 3.186 3.186 . 0 0 "[ ]" 1 1138 1 71 TYR QD 1 81 THR HA 0.000 . 2.700 1.909 1.909 1.909 . 0 0 "[ ]" 1 1139 1 71 TYR QD 1 81 THR HB 0.000 . 5.000 4.133 4.133 4.133 . 0 0 "[ ]" 1 1140 1 71 TYR QD 1 81 THR MG 0.000 . 5.000 4.302 4.302 4.302 . 0 0 "[ ]" 1 1141 1 71 TYR QD 1 82 LEU HG 0.000 . 5.000 2.605 2.605 2.605 . 0 0 "[ ]" 1 1142 1 71 TYR QD 1 82 LEU MD2 0.000 . 3.500 3.529 3.529 3.529 0.029 1 0 "[ ]" 1 1143 1 71 TYR QD 1 82 LEU MD1 0.000 . 3.500 3.711 3.711 3.711 0.211 1 0 "[ ]" 1 1144 1 71 TYR QE 1 81 THR HA 0.000 . 2.700 2.712 2.712 2.712 0.012 1 0 "[ ]" 1 1145 1 71 TYR QE 1 81 THR HB 0.000 . 5.000 4.118 4.118 4.118 . 0 0 "[ ]" 1 1146 1 71 TYR QE 1 81 THR MG 0.000 . 5.000 5.094 5.094 5.094 0.094 1 0 "[ ]" 1 1147 1 71 TYR QE 1 82 LEU HG 0.000 . 5.000 2.649 2.649 2.649 . 0 0 "[ ]" 1 1148 1 71 TYR QE 1 82 LEU MD2 0.000 . 3.500 3.555 3.555 3.555 0.055 1 0 "[ ]" 1 1149 1 71 TYR QE 1 82 LEU MD1 0.000 . 3.500 2.471 2.471 2.471 . 0 0 "[ ]" 1 1150 1 72 TYR H 1 78 GLN HA 0.000 . 5.000 4.052 4.052 4.052 . 0 0 "[ ]" 1 1151 1 72 TYR HA 1 79 PHE H 0.000 . 5.000 4.210 4.210 4.210 . 0 0 "[ ]" 1 1152 1 72 TYR HA 1 78 GLN H 0.000 . 5.000 5.147 5.147 5.147 0.147 1 0 "[ ]" 1 1153 1 72 TYR HB2 1 77 ALA H 0.000 . 5.000 3.124 3.124 3.124 . 0 0 "[ ]" 1 1154 1 72 TYR HB3 1 77 ALA H 0.000 . 5.000 4.231 4.231 4.231 . 0 0 "[ ]" 1 1155 1 72 TYR HB3 1 78 GLN H 0.000 . 5.000 3.819 3.819 3.819 . 0 0 "[ ]" 1 1156 1 72 TYR QD 1 73 ILE HA 0.000 . 5.000 4.017 4.017 4.017 . 0 0 "[ ]" 1 1157 1 72 TYR QD 1 78 GLN HA 0.000 . 5.000 3.667 3.667 3.667 . 0 0 "[ ]" 1 1158 1 72 TYR QD 1 75 THR HA 0.000 . 3.500 2.784 2.784 2.784 . 0 0 "[ ]" 1 1159 1 72 TYR QD 1 75 THR HB 0.000 . 5.000 4.732 4.732 4.732 . 0 0 "[ ]" 1 1160 1 72 TYR QD 1 78 GLN HG2 0.000 . 5.000 5.081 5.081 5.081 0.081 1 0 "[ ]" 1 1161 1 72 TYR QD 1 78 GLN HG3 0.000 . 5.000 4.477 4.477 4.477 . 0 0 "[ ]" 1 1162 1 72 TYR QE 1 75 THR HA 0.000 . 5.000 3.559 3.559 3.559 . 0 0 "[ ]" 1 1163 1 72 TYR QE 1 73 ILE HA 0.000 . 5.000 5.100 5.100 5.100 0.100 1 0 "[ ]" 1 1164 1 72 TYR QE 1 75 THR HB 0.000 . 5.000 4.502 4.502 4.502 . 0 0 "[ ]" 1 1165 1 73 ILE MD 1 85 LEU MD1 0.000 . 3.500 2.847 2.847 2.847 . 0 0 "[ ]" 1 1166 1 73 ILE MD 1 96 LEU MD1 0.000 . 3.500 2.466 2.466 2.466 . 0 0 "[ ]" 1 1167 1 73 ILE MD 1 89 TYR QD 0.000 . 5.000 3.442 3.442 3.442 . 0 0 "[ ]" 1 1168 1 73 ILE MD 1 89 TYR QE 0.000 . 5.000 2.407 2.407 2.407 . 0 0 "[ ]" 1 1169 1 73 ILE MG 1 96 LEU MD1 0.000 . 3.500 3.555 3.555 3.555 0.055 1 0 "[ ]" 1 1170 1 79 PHE H 1 85 LEU MD2 0.000 . 5.000 5.004 5.004 5.004 0.004 1 0 "[ ]" 1 1171 1 79 PHE QB 1 84 GLN H 0.000 . 5.000 4.726 4.726 4.726 . 0 0 "[ ]" 1 1172 1 79 PHE QB 1 85 LEU H 0.000 . 3.500 3.351 3.351 3.351 . 0 0 "[ ]" 1 1173 1 79 PHE HZ 1 88 HIS HA 0.000 . 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1 1174 1 79 PHE HZ 1 88 HIS HB3 0.000 . 5.000 2.643 2.643 2.643 . 0 0 "[ ]" 1 1175 1 79 PHE HZ 1 88 HIS HB2 0.000 . 5.000 3.340 3.340 3.340 . 0 0 "[ ]" 1 1176 1 79 PHE HZ 1 89 TYR QD 0.000 . 5.000 3.958 3.958 3.958 . 0 0 "[ ]" 1 1177 1 79 PHE HZ 1 89 TYR QE 0.000 . 5.000 3.098 3.098 3.098 . 0 0 "[ ]" 1 1178 1 85 LEU MD1 1 100 LEU MD2 0.000 . 3.500 3.473 3.473 3.473 . 0 0 "[ ]" 1 1179 1 85 LEU HA 1 100 LEU MD2 0.000 . 5.000 5.196 5.196 5.196 0.196 1 0 "[ ]" 1 1180 1 86 VAL HB 1 100 LEU MD2 0.000 . 3.500 1.968 1.968 1.968 . 0 0 "[ ]" 1 1181 1 86 VAL H 1 100 LEU MD2 0.000 . 5.000 3.908 3.908 3.908 . 0 0 "[ ]" 1 1182 1 89 TYR H 1 100 LEU HG 0.000 . 5.000 4.331 4.331 4.331 . 0 0 "[ ]" 1 1183 1 89 TYR H 1 100 LEU MD2 0.000 . 3.500 2.967 2.967 2.967 . 0 0 "[ ]" 1 1184 1 89 TYR H 1 100 LEU MD1 0.000 . 5.000 4.505 4.505 4.505 . 0 0 "[ ]" 1 1185 1 89 TYR HA 1 100 LEU H 0.000 . 5.000 4.593 4.593 4.593 . 0 0 "[ ]" 1 1186 1 89 TYR HA 1 100 LEU MD2 0.000 . 5.000 4.054 4.054 4.054 . 0 0 "[ ]" 1 1187 1 89 TYR HB3 1 100 LEU MD2 0.000 . 5.000 2.945 2.945 2.945 . 0 0 "[ ]" 1 1188 1 89 TYR HB3 1 100 LEU H 0.000 . 5.000 2.297 2.297 2.297 . 0 0 "[ ]" 1 1189 1 89 TYR HB3 1 100 LEU MD1 0.000 . 5.000 2.839 2.839 2.839 . 0 0 "[ ]" 1 1190 1 89 TYR QD 1 94 ALA MB 0.000 . 2.700 2.710 2.710 2.710 0.010 1 0 "[ ]" 1 1191 1 89 TYR QD 1 96 LEU MD2 0.000 . 3.500 2.973 2.973 2.973 . 0 0 "[ ]" 1 1192 1 89 TYR QD 1 96 LEU MD1 0.000 . 5.000 3.336 3.336 3.336 . 0 0 "[ ]" 1 1193 1 89 TYR QD 1 100 LEU MD2 0.000 . 3.500 3.707 3.707 3.707 0.207 1 0 "[ ]" 1 1194 1 89 TYR QE 1 94 ALA MB 0.000 . 2.700 2.113 2.113 2.113 . 0 0 "[ ]" 1 1195 1 89 TYR QE 1 96 LEU H 0.000 . 5.000 4.393 4.393 4.393 . 0 0 "[ ]" 1 1196 1 89 TYR QE 1 96 LEU MD2 0.000 . 3.500 3.110 3.110 3.110 . 0 0 "[ ]" 1 1197 1 89 TYR QE 1 96 LEU MD1 0.000 . 5.000 3.585 3.585 3.585 . 0 0 "[ ]" 1 1198 1 90 SER H 1 100 LEU HG 0.000 . 5.000 3.959 3.959 3.959 . 0 0 "[ ]" 1 1199 1 90 SER H 1 100 LEU MD1 0.000 . 5.000 3.111 3.111 3.111 . 0 0 "[ ]" 1 1200 1 90 SER H 1 100 LEU MD2 0.000 . 5.000 2.429 2.429 2.429 . 0 0 "[ ]" 1 1201 1 90 SER HB3 1 100 LEU MD1 0.000 . 5.000 3.981 3.981 3.981 . 0 0 "[ ]" 1 1202 1 90 SER HB2 1 100 LEU MD1 0.000 . 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 1 1203 1 90 SER HB2 1 100 LEU MD2 0.000 . 5.000 3.113 3.113 3.113 . 0 0 "[ ]" 1 1204 1 91 GLU H 1 99 ARG QD 0.000 . 5.000 4.251 4.251 4.251 . 0 0 "[ ]" 1 1205 1 91 GLU H 1 100 LEU MD1 0.000 . 5.000 4.137 4.137 4.137 . 0 0 "[ ]" 1 1206 1 91 GLU H 1 100 LEU MD2 0.000 . 5.000 4.580 4.580 4.580 . 0 0 "[ ]" 1 1207 1 92 ARG H 1 99 ARG QD 0.000 . 5.000 3.495 3.495 3.495 . 0 0 "[ ]" 1 1208 1 92 ARG H 1 100 LEU MD2 0.000 . 5.000 5.047 5.047 5.047 0.047 1 0 "[ ]" 1 1209 1 92 ARG H 1 100 LEU MD1 0.000 . 5.000 4.056 4.056 4.056 . 0 0 "[ ]" 1 1210 1 93 ALA H 1 99 ARG QD 0.000 . 5.000 4.375 4.375 4.375 . 0 0 "[ ]" 1 1211 1 93 ALA HA 1 99 ARG H 0.000 . 3.500 3.458 3.458 3.458 . 0 0 "[ ]" 1 1212 1 93 ALA HA 1 100 LEU H 0.000 . 5.000 3.929 3.929 3.929 . 0 0 "[ ]" 1 1213 1 93 ALA MB 1 98 SER H 0.000 . 5.000 3.869 3.869 3.869 . 0 0 "[ ]" 1 1214 1 93 ALA MB 1 99 ARG H 0.000 . 5.000 3.037 3.037 3.037 . 0 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 84 _Distance_constraint_stats_list.Viol_count 11 _Distance_constraint_stats_list.Viol_total 0.981 _Distance_constraint_stats_list.Viol_max 0.255 _Distance_constraint_stats_list.Viol_rms 0.0421 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0117 _Distance_constraint_stats_list.Viol_average_violations_only 0.0892 _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 2 ILE 0.051 0.051 1 0 "[ ]" 1 5 GLU 0.051 0.051 1 0 "[ ]" 1 7 TRP 0.000 0.000 . 0 "[ ]" 1 8 TYR 0.255 0.255 1 0 "[ ]" 1 9 PHE 0.000 0.000 . 0 "[ ]" 1 10 GLY 0.000 0.000 . 0 "[ ]" 1 12 LEU 0.000 0.000 . 0 "[ ]" 1 19 ARG 0.000 0.000 . 0 "[ ]" 1 21 LEU 0.000 0.000 . 0 "[ ]" 1 22 LEU 0.000 0.000 . 0 "[ ]" 1 23 SER 0.000 0.000 . 0 "[ ]" 1 27 PRO 0.000 0.000 . 0 "[ ]" 1 28 ARG 0.000 0.000 . 0 "[ ]" 1 30 THR 0.000 0.000 . 0 "[ ]" 1 31 PHE 0.000 0.000 . 0 "[ ]" 1 32 LEU 0.000 0.000 . 0 "[ ]" 1 33 ILE 0.051 0.051 1 0 "[ ]" 1 36 SER 0.000 0.000 . 0 "[ ]" 1 37 GLU 0.000 0.000 . 0 "[ ]" 1 38 THR 0.000 0.000 . 0 "[ ]" 1 40 LYS 0.102 0.080 1 0 "[ ]" 1 41 GLY 0.102 0.080 1 0 "[ ]" 1 42 ALA 0.022 0.022 1 0 "[ ]" 1 43 TYR 0.255 0.255 1 0 "[ ]" 1 44 SER 0.255 0.255 1 0 "[ ]" 1 45 LEU 0.105 0.105 1 0 "[ ]" 1 47 ILE 0.000 0.000 . 0 "[ ]" 1 48 ARG 0.001 0.001 1 0 "[ ]" 1 49 ASP 0.001 0.001 1 0 "[ ]" 1 51 ASP 0.000 0.000 . 0 "[ ]" 1 52 ASP 0.000 0.000 . 0 "[ ]" 1 53 MET 0.000 0.000 . 0 "[ ]" 1 54 LYS 0.000 0.000 . 0 "[ ]" 1 55 GLY 0.000 0.000 . 0 "[ ]" 1 57 HIS 0.145 0.145 1 0 "[ ]" 1 58 VAL 0.146 0.145 1 0 "[ ]" 1 59 LYS 0.145 0.145 1 0 "[ ]" 1 60 HIS 0.000 0.000 . 0 "[ ]" 1 62 LYS 0.105 0.105 1 0 "[ ]" 1 63 ILE 0.105 0.105 1 0 "[ ]" 1 66 LEU 0.000 0.000 . 0 "[ ]" 1 69 GLY 0.236 0.214 1 0 "[ ]" 1 70 GLY 0.236 0.214 1 0 "[ ]" 1 71 TYR 0.022 0.022 1 0 "[ ]" 1 72 TYR 0.000 0.000 . 0 "[ ]" 1 74 THR 0.000 0.000 . 0 "[ ]" 1 75 THR 0.000 0.000 . 0 "[ ]" 1 79 PHE 0.000 0.000 . 0 "[ ]" 1 81 THR 0.000 0.000 . 0 "[ ]" 1 82 LEU 0.000 0.000 . 0 "[ ]" 1 83 GLN 0.000 0.000 . 0 "[ ]" 1 85 LEU 0.000 0.000 . 0 "[ ]" 1 86 VAL 0.019 0.019 1 0 "[ ]" 1 87 GLN 0.000 0.000 . 0 "[ ]" 1 88 HIS 0.019 0.019 1 0 "[ ]" 1 89 TYR 0.066 0.066 1 0 "[ ]" 1 90 SER 0.000 0.000 . 0 "[ ]" 1 91 GLU 0.066 0.066 1 0 "[ ]" 1 93 ALA 0.000 0.000 . 0 "[ ]" 1 94 ALA 0.000 0.000 . 0 "[ ]" 1 95 GLY 0.000 0.000 . 0 "[ ]" 1 96 LEU 0.066 0.066 1 0 "[ ]" 1 100 LEU 0.019 0.019 1 0 "[ ]" 1 101 VAL 0.051 0.051 1 0 "[ ]" 1 102 VAL 0.000 0.000 . 0 "[ ]" 1 103 PRO 0.000 0.000 . 0 "[ ]" 1 104 SER 0.000 0.000 . 0 "[ ]" 1 105 HIS 0.000 0.000 . 0 "[ ]" 1 106 LYS 0.000 0.000 . 0 "[ ]" 2 7 ILE 0.000 0.000 . 0 "[ ]" 2 9 ILE 0.000 0.000 . 0 "[ ]" 2 10 TYR 0.000 0.000 . 0 "[ ]" 2 11 LEU 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 74 THR HB 2 7 ILE MD 0.000 . 3.500 1.898 1.898 1.898 . 0 0 "[ ]" 2 2 1 75 THR H 1 75 THR MG 0.000 . 3.500 2.107 2.107 2.107 . 0 0 "[ ]" 2 3 1 75 THR H 2 7 ILE MD 0.000 . 5.000 4.810 4.810 4.810 . 0 0 "[ ]" 2 4 2 9 ILE H 2 9 ILE MD 0.000 . 3.500 2.542 2.542 2.542 . 0 0 "[ ]" 2 5 2 9 ILE MD 2 10 TYR H 0.000 . 5.000 3.393 3.393 3.393 . 0 0 "[ ]" 2 6 2 11 LEU H 2 11 LEU QB 0.000 . 2.700 2.075 2.075 2.075 . 0 0 "[ ]" 2 7 1 2 ILE MD 1 5 GLU H 0.000 . 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 2 8 1 7 TRP HZ2 1 8 TYR HB2 0.000 . 5.000 3.686 3.686 3.686 . 0 0 "[ ]" 2 9 1 2 ILE MD 1 7 TRP HH2 0.000 . 2.700 1.934 1.934 1.934 . 0 0 "[ ]" 2 10 1 9 PHE H 1 32 LEU QB 0.000 . 5.000 3.675 3.675 3.675 . 0 0 "[ ]" 2 11 1 10 GLY HA2 1 12 LEU H 0.000 . 5.000 4.806 4.806 4.806 . 0 0 "[ ]" 2 12 1 19 ARG H 1 21 LEU QB 0.000 . 5.000 4.688 4.688 4.688 . 0 0 "[ ]" 2 13 1 21 LEU H 1 21 LEU QB 0.000 . 2.700 2.149 2.149 2.149 . 0 0 "[ ]" 2 14 1 21 LEU QB 1 22 LEU H 0.000 . 2.700 2.294 2.294 2.294 . 0 0 "[ ]" 2 15 1 21 LEU QD 1 22 LEU H 0.000 . 5.000 3.399 3.399 3.399 . 0 0 "[ ]" 2 16 1 21 LEU QD 1 23 SER H 0.000 . 5.000 4.333 4.333 4.333 . 0 0 "[ ]" 2 17 1 27 PRO QB 1 30 THR HG1 0.000 . 5.000 3.842 3.842 3.842 . 0 0 "[ ]" 2 18 1 28 ARG HA 1 30 THR H 0.000 . 3.500 2.432 2.432 2.432 . 0 0 "[ ]" 2 19 1 30 THR MG 1 31 PHE H 0.000 . 5.000 3.011 3.011 3.011 . 0 0 "[ ]" 2 20 1 31 PHE HA 1 47 ILE MD 0.000 . 5.000 3.000 3.000 3.000 . 0 0 "[ ]" 2 21 1 32 LEU QB 1 33 ILE H 0.000 . 5.000 2.137 2.137 2.137 . 0 0 "[ ]" 2 22 1 36 SER HB2 1 37 GLU HA 0.000 . 5.000 4.175 4.175 4.175 . 0 0 "[ ]" 2 23 1 36 SER HB3 1 37 GLU HA 0.000 . 5.000 3.027 3.027 3.027 . 0 0 "[ ]" 2 24 1 40 LYS HA 1 41 GLY H 0.000 . 2.700 2.780 2.780 2.780 0.080 1 0 "[ ]" 2 25 1 40 LYS HA 1 42 ALA H 0.000 . 3.500 3.522 3.522 3.522 0.022 1 0 "[ ]" 2 26 1 33 ILE MG 1 44 SER H 0.000 . 5.000 2.340 2.340 2.340 . 0 0 "[ ]" 2 27 1 8 TYR QD 1 44 SER HB3 0.000 . 3.500 3.755 3.755 3.755 0.255 1 0 "[ ]" 2 28 1 45 LEU H 1 45 LEU MD1 0.000 . 5.000 2.624 2.624 2.624 . 0 0 "[ ]" 2 29 1 47 ILE H 1 59 LYS H 0.000 . 5.000 2.936 2.936 2.936 . 0 0 "[ ]" 2 30 1 28 ARG HA 1 48 ARG H 0.000 . 5.000 3.276 3.276 3.276 . 0 0 "[ ]" 2 31 1 21 LEU QD 1 49 ASP H 0.000 . 5.000 4.221 4.221 4.221 . 0 0 "[ ]" 2 32 1 49 ASP H 1 58 VAL HB 0.000 . 5.000 4.690 4.690 4.690 . 0 0 "[ ]" 2 33 1 51 ASP HA 1 52 ASP H 0.000 . 2.700 2.264 2.264 2.264 . 0 0 "[ ]" 2 34 1 51 ASP H 1 51 ASP HB3 0.000 . 3.500 3.240 3.240 3.240 . 0 0 "[ ]" 2 35 1 51 ASP H 1 51 ASP HB2 0.000 . 3.500 2.802 2.802 2.802 . 0 0 "[ ]" 2 36 1 51 ASP HB3 1 53 MET H 0.000 . 5.000 2.682 2.682 2.682 . 0 0 "[ ]" 2 37 1 51 ASP HB2 1 53 MET H 0.000 . 5.000 3.930 3.930 3.930 . 0 0 "[ ]" 2 38 1 51 ASP HA 1 53 MET H 0.000 . 3.500 2.792 2.792 2.792 . 0 0 "[ ]" 2 39 1 51 ASP HA 1 54 LYS H 0.000 . 5.000 3.885 3.885 3.885 . 0 0 "[ ]" 2 40 1 51 ASP HB3 1 55 GLY H 0.000 . 5.000 3.807 3.807 3.807 . 0 0 "[ ]" 2 41 1 51 ASP HB2 1 55 GLY H 0.000 . 5.000 4.474 4.474 4.474 . 0 0 "[ ]" 2 42 1 51 ASP HA 1 55 GLY H 0.000 . 5.000 4.290 4.290 4.290 . 0 0 "[ ]" 2 43 1 48 ARG QB 1 57 HIS H 0.000 . 5.000 4.622 4.622 4.622 . 0 0 "[ ]" 2 44 1 57 HIS H 1 58 VAL HB 0.000 . 5.000 5.145 5.145 5.145 0.145 1 0 "[ ]" 2 45 1 48 ARG QB 1 58 VAL H 0.000 . 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 2 46 1 58 VAL H 1 58 VAL HB 0.000 . 3.500 2.835 2.835 2.835 . 0 0 "[ ]" 2 47 1 48 ARG QB 1 59 LYS H 0.000 . 5.000 4.314 4.314 4.314 . 0 0 "[ ]" 2 48 1 58 VAL HB 1 59 LYS H 0.000 . 3.500 2.337 2.337 2.337 . 0 0 "[ ]" 2 49 1 58 VAL HB 1 60 HIS HE1 0.000 . 5.000 4.030 4.030 4.030 . 0 0 "[ ]" 2 50 1 58 VAL HB 1 60 HIS H 0.000 . 3.500 2.299 2.299 2.299 . 0 0 "[ ]" 2 51 1 45 LEU H 1 63 ILE H 0.000 . 3.500 3.605 3.605 3.605 0.105 1 0 "[ ]" 2 52 1 69 GLY H 1 69 GLY HA3 0.000 . 2.700 2.914 2.914 2.914 0.214 1 0 "[ ]" 2 53 1 63 ILE MG 1 71 TYR H 0.000 . 5.000 4.685 4.685 4.685 . 0 0 "[ ]" 2 54 1 69 GLY HA3 1 71 TYR H 0.000 . 3.500 3.522 3.522 3.522 0.022 1 0 "[ ]" 2 55 1 66 LEU QB 1 72 TYR QE 0.000 . 5.000 3.637 3.637 3.637 . 0 0 "[ ]" 2 56 1 66 LEU QB 1 72 TYR QD 0.000 . 5.000 3.824 3.824 3.824 . 0 0 "[ ]" 2 57 1 71 TYR HB3 1 72 TYR H 0.000 . 3.500 3.041 3.041 3.041 . 0 0 "[ ]" 2 58 1 71 TYR HB3 1 79 PHE H 0.000 . 5.000 3.458 3.458 3.458 . 0 0 "[ ]" 2 59 1 79 PHE QB 1 86 VAL H 0.000 . 5.000 4.848 4.848 4.848 . 0 0 "[ ]" 2 60 1 81 THR HG1 1 82 LEU H 0.000 . 5.000 1.760 1.760 1.760 . 0 0 "[ ]" 2 61 1 8 TYR QE 1 82 LEU MD1 0.000 . 5.000 1.779 1.779 1.779 . 0 0 "[ ]" 2 62 1 83 GLN QB 1 86 VAL H 0.000 . 5.000 4.508 4.508 4.508 . 0 0 "[ ]" 2 63 1 85 LEU H 1 86 VAL H 0.000 . 2.700 2.416 2.416 2.416 . 0 0 "[ ]" 2 64 1 85 LEU HA 1 86 VAL H 0.000 . 5.000 3.164 3.164 3.164 . 0 0 "[ ]" 2 65 1 86 VAL H 1 86 VAL MG1 0.000 . 2.700 2.193 2.193 2.193 . 0 0 "[ ]" 2 66 1 86 VAL H 1 86 VAL MG2 0.000 . 2.700 1.870 1.870 1.870 . 0 0 "[ ]" 2 67 1 86 VAL H 1 89 TYR QD 0.000 . 5.000 4.893 4.893 4.893 . 0 0 "[ ]" 2 68 1 86 VAL H 1 87 GLN HB3 0.000 . 3.500 2.536 2.536 2.536 . 0 0 "[ ]" 2 69 1 86 VAL H 1 87 GLN HB2 0.000 . 3.500 2.482 2.482 2.482 . 0 0 "[ ]" 2 70 1 87 GLN H 1 89 TYR QD 0.000 . 5.000 4.694 4.694 4.694 . 0 0 "[ ]" 2 71 1 86 VAL MG1 1 88 HIS H 0.000 . 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 2 72 1 86 VAL H 1 88 HIS H 0.000 . 5.000 2.480 2.480 2.480 . 0 0 "[ ]" 2 73 1 88 HIS H 1 89 TYR QD 0.000 . 5.000 3.366 3.366 3.366 . 0 0 "[ ]" 2 74 1 86 VAL H 1 89 TYR H 0.000 . 5.000 3.735 3.735 3.735 . 0 0 "[ ]" 2 75 1 89 TYR H 1 89 TYR QD 0.000 . 3.500 1.744 1.744 1.744 . 0 0 "[ ]" 2 76 1 89 TYR QD 1 90 SER H 0.000 . 3.500 2.605 2.605 2.605 . 0 0 "[ ]" 2 77 1 93 ALA MB 1 94 ALA H 0.000 . 2.700 2.483 2.483 2.483 . 0 0 "[ ]" 2 78 1 93 ALA MB 1 95 GLY H 0.000 . 2.700 2.271 2.271 2.271 . 0 0 "[ ]" 2 79 1 93 ALA MB 1 96 LEU H 0.000 . 3.500 2.861 2.861 2.861 . 0 0 "[ ]" 2 80 1 89 TYR QD 1 96 LEU H 0.000 . 5.000 5.066 5.066 5.066 0.066 1 0 "[ ]" 2 81 1 31 PHE QR 1 102 VAL H 0.000 . 5.000 4.344 4.344 4.344 . 0 0 "[ ]" 2 82 1 103 PRO QB 1 104 SER H 0.000 . 2.700 1.854 1.854 1.854 . 0 0 "[ ]" 2 83 1 2 ILE MD 1 105 HIS H 0.000 . 5.000 4.143 4.143 4.143 . 0 0 "[ ]" 2 84 1 105 HIS HA 1 106 LYS H 0.000 . 3.500 3.280 3.280 3.280 . 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 64 _Distance_constraint_stats_list.Viol_count 12 _Distance_constraint_stats_list.Viol_total 0.369 _Distance_constraint_stats_list.Viol_max 0.088 _Distance_constraint_stats_list.Viol_rms 0.0171 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0058 _Distance_constraint_stats_list.Viol_average_violations_only 0.0308 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 9 PHE 0.000 0.000 . 0 "[ ]" 1 10 GLY 0.000 0.000 . 0 "[ ]" 1 14 ARG 0.018 0.018 1 0 "[ ]" 1 15 LYS 0.045 0.045 1 0 "[ ]" 1 16 ASP 0.000 0.000 . 0 "[ ]" 1 17 ALA 0.000 0.000 . 0 "[ ]" 1 18 GLU 0.023 0.018 1 0 "[ ]" 1 19 ARG 0.093 0.048 1 0 "[ ]" 1 20 GLN 0.000 0.000 . 0 "[ ]" 1 21 LEU 0.000 0.000 . 0 "[ ]" 1 22 LEU 0.006 0.006 1 0 "[ ]" 1 23 SER 0.048 0.048 1 0 "[ ]" 1 30 THR 0.000 0.000 . 0 "[ ]" 1 32 LEU 0.000 0.000 . 0 "[ ]" 1 33 ILE 0.000 0.000 . 0 "[ ]" 1 34 ARG 0.000 0.000 . 0 "[ ]" 1 35 GLU 0.000 0.000 . 0 "[ ]" 1 36 SER 0.000 0.000 . 0 "[ ]" 1 42 ALA 0.000 0.000 . 0 "[ ]" 1 43 TYR 0.000 0.000 . 0 "[ ]" 1 44 SER 0.000 0.000 . 0 "[ ]" 1 45 LEU 0.018 0.018 1 0 "[ ]" 1 46 SER 0.000 0.000 . 0 "[ ]" 1 47 ILE 0.000 0.000 . 0 "[ ]" 1 48 ARG 0.000 0.000 . 0 "[ ]" 1 49 ASP 0.007 0.007 1 0 "[ ]" 1 51 ASP 0.000 0.000 . 0 "[ ]" 1 55 GLY 0.000 0.000 . 0 "[ ]" 1 57 HIS 0.007 0.007 1 0 "[ ]" 1 59 LYS 0.000 0.000 . 0 "[ ]" 1 61 TYR 0.018 0.018 1 0 "[ ]" 1 63 ILE 0.000 0.000 . 0 "[ ]" 1 64 ARG 0.014 0.014 1 0 "[ ]" 1 66 LEU 0.000 0.000 . 0 "[ ]" 1 70 GLY 0.000 0.000 . 0 "[ ]" 1 71 TYR 0.000 0.000 . 0 "[ ]" 1 72 TYR 0.014 0.014 1 0 "[ ]" 1 74 THR 0.000 0.000 . 0 "[ ]" 1 77 ALA 0.000 0.000 . 0 "[ ]" 1 79 PHE 0.000 0.000 . 0 "[ ]" 1 81 THR 0.011 0.011 1 0 "[ ]" 1 82 LEU 0.000 0.000 . 0 "[ ]" 1 83 GLN 0.088 0.088 1 0 "[ ]" 1 84 GLN 0.003 0.003 1 0 "[ ]" 1 85 LEU 0.011 0.011 1 0 "[ ]" 1 86 VAL 0.033 0.033 1 0 "[ ]" 1 87 GLN 0.088 0.088 1 0 "[ ]" 1 88 HIS 0.082 0.079 1 0 "[ ]" 1 89 TYR 0.000 0.000 . 0 "[ ]" 1 90 SER 0.033 0.033 1 0 "[ ]" 1 92 ARG 0.079 0.079 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 9 PHE H 1 33 ILE O 0.000 . 2.300 2.064 2.064 2.064 . 0 0 "[ ]" 3 2 1 9 PHE N 1 33 ILE O 0.000 . 3.300 3.035 3.035 3.035 . 0 0 "[ ]" 3 3 1 14 ARG O 1 18 GLU H 0.000 . 2.300 2.318 2.318 2.318 0.018 1 0 "[ ]" 3 4 1 14 ARG O 1 18 GLU N 0.000 . 3.300 3.224 3.224 3.224 . 0 0 "[ ]" 3 5 1 15 LYS O 1 19 ARG H 0.000 . 2.300 2.345 2.345 2.345 0.045 1 0 "[ ]" 3 6 1 15 LYS O 1 19 ARG N 0.000 . 3.300 3.289 3.289 3.289 . 0 0 "[ ]" 3 7 1 16 ASP O 1 20 GLN H 0.000 . 2.300 2.043 2.043 2.043 . 0 0 "[ ]" 3 8 1 16 ASP O 1 20 GLN N 0.000 . 3.300 2.574 2.574 2.574 . 0 0 "[ ]" 3 9 1 17 ALA O 1 21 LEU H 0.000 . 2.300 2.237 2.237 2.237 . 0 0 "[ ]" 3 10 1 17 ALA O 1 21 LEU N 0.000 . 3.300 3.067 3.067 3.067 . 0 0 "[ ]" 3 11 1 18 GLU O 1 22 LEU H 0.000 . 2.300 2.306 2.306 2.306 0.006 1 0 "[ ]" 3 12 1 18 GLU O 1 22 LEU N 0.000 . 3.300 3.241 3.241 3.241 . 0 0 "[ ]" 3 13 1 19 ARG O 1 23 SER H 0.000 . 2.300 2.348 2.348 2.348 0.048 1 0 "[ ]" 3 14 1 19 ARG O 1 23 SER N 0.000 . 3.300 3.107 3.107 3.107 . 0 0 "[ ]" 3 15 1 32 LEU H 1 46 SER O 0.000 . 2.300 2.094 2.094 2.094 . 0 0 "[ ]" 3 16 1 32 LEU N 1 46 SER O 0.000 . 3.300 2.696 2.696 2.696 . 0 0 "[ ]" 3 17 1 34 ARG H 1 44 SER O 0.000 . 2.300 2.173 2.173 2.173 . 0 0 "[ ]" 3 18 1 34 ARG N 1 44 SER O 0.000 . 3.300 2.995 2.995 2.995 . 0 0 "[ ]" 3 19 1 10 GLY O 1 35 GLU H 0.000 . 2.300 2.282 2.282 2.282 . 0 0 "[ ]" 3 20 1 10 GLY O 1 35 GLU N 0.000 . 3.300 3.050 3.050 3.050 . 0 0 "[ ]" 3 21 1 36 SER H 1 42 ALA O 0.000 . 2.300 2.037 2.037 2.037 . 0 0 "[ ]" 3 22 1 36 SER N 1 42 ALA O 0.000 . 3.300 2.896 2.896 2.896 . 0 0 "[ ]" 3 23 1 45 LEU H 1 61 TYR O 0.000 . 2.300 2.318 2.318 2.318 0.018 1 0 "[ ]" 3 24 1 45 LEU N 1 61 TYR O 0.000 . 3.300 2.921 2.921 2.921 . 0 0 "[ ]" 3 25 1 47 ILE H 1 59 LYS O 0.000 . 2.300 2.057 2.057 2.057 . 0 0 "[ ]" 3 26 1 47 ILE N 1 59 LYS O 0.000 . 3.300 2.975 2.975 2.975 . 0 0 "[ ]" 3 27 1 30 THR O 1 48 ARG H 0.000 . 2.300 2.093 2.093 2.093 . 0 0 "[ ]" 3 28 1 30 THR O 1 48 ARG N 0.000 . 3.300 2.806 2.806 2.806 . 0 0 "[ ]" 3 29 1 49 ASP H 1 57 HIS O 0.000 . 2.300 2.307 2.307 2.307 0.007 1 0 "[ ]" 3 30 1 49 ASP N 1 57 HIS O 0.000 . 3.300 3.263 3.263 3.263 . 0 0 "[ ]" 3 31 1 51 ASP H 1 55 GLY O 0.000 . 2.300 2.090 2.090 2.090 . 0 0 "[ ]" 3 32 1 51 ASP N 1 55 GLY O 0.000 . 3.300 3.026 3.026 3.026 . 0 0 "[ ]" 3 33 1 47 ILE O 1 59 LYS H 0.000 . 2.300 2.092 2.092 2.092 . 0 0 "[ ]" 3 34 1 47 ILE O 1 59 LYS N 0.000 . 3.300 2.869 2.869 2.869 . 0 0 "[ ]" 3 35 1 45 LEU O 1 61 TYR H 0.000 . 2.300 2.103 2.103 2.103 . 0 0 "[ ]" 3 36 1 45 LEU O 1 61 TYR N 0.000 . 3.300 2.847 2.847 2.847 . 0 0 "[ ]" 3 37 1 43 TYR O 1 63 ILE H 0.000 . 2.300 2.084 2.084 2.084 . 0 0 "[ ]" 3 38 1 43 TYR O 1 63 ILE N 0.000 . 3.300 2.913 2.913 2.913 . 0 0 "[ ]" 3 39 1 64 ARG H 1 72 TYR O 0.000 . 2.300 2.098 2.098 2.098 . 0 0 "[ ]" 3 40 1 64 ARG N 1 72 TYR O 0.000 . 3.300 3.039 3.039 3.039 . 0 0 "[ ]" 3 41 1 66 LEU H 1 70 GLY O 0.000 . 2.300 2.105 2.105 2.105 . 0 0 "[ ]" 3 42 1 66 LEU N 1 70 GLY O 0.000 . 3.300 3.033 3.033 3.033 . 0 0 "[ ]" 3 43 1 71 TYR H 1 79 PHE O 0.000 . 2.300 2.047 2.047 2.047 . 0 0 "[ ]" 3 44 1 71 TYR N 1 79 PHE O 0.000 . 3.300 2.851 2.851 2.851 . 0 0 "[ ]" 3 45 1 64 ARG O 1 72 TYR H 0.000 . 2.300 2.314 2.314 2.314 0.014 1 0 "[ ]" 3 46 1 64 ARG O 1 72 TYR N 0.000 . 3.300 3.256 3.256 3.256 . 0 0 "[ ]" 3 47 1 74 THR O 1 77 ALA H 0.000 . 2.300 2.089 2.089 2.089 . 0 0 "[ ]" 3 48 1 74 THR O 1 77 ALA N 0.000 . 3.300 3.066 3.066 3.066 . 0 0 "[ ]" 3 49 1 71 TYR O 1 79 PHE H 0.000 . 2.300 2.082 2.082 2.082 . 0 0 "[ ]" 3 50 1 71 TYR O 1 79 PHE N 0.000 . 3.300 2.671 2.671 2.671 . 0 0 "[ ]" 3 51 1 81 THR O 1 85 LEU H 0.000 . 2.300 2.311 2.311 2.311 0.011 1 0 "[ ]" 3 52 1 81 THR O 1 85 LEU N 0.000 . 3.300 3.173 3.173 3.173 . 0 0 "[ ]" 3 53 1 82 LEU O 1 86 VAL H 0.000 . 2.300 2.026 2.026 2.026 . 0 0 "[ ]" 3 54 1 82 LEU O 1 86 VAL N 0.000 . 3.300 2.881 2.881 2.881 . 0 0 "[ ]" 3 55 1 83 GLN O 1 87 GLN H 0.000 . 2.300 2.388 2.388 2.388 0.088 1 0 "[ ]" 3 56 1 83 GLN O 1 87 GLN N 0.000 . 3.300 3.037 3.037 3.037 . 0 0 "[ ]" 3 57 1 84 GLN O 1 88 HIS H 0.000 . 2.300 2.303 2.303 2.303 0.003 1 0 "[ ]" 3 58 1 84 GLN O 1 88 HIS N 0.000 . 3.300 3.148 3.148 3.148 . 0 0 "[ ]" 3 59 1 85 LEU O 1 89 TYR H 0.000 . 2.300 1.891 1.891 1.891 . 0 0 "[ ]" 3 60 1 85 LEU O 1 89 TYR N 0.000 . 3.300 2.850 2.850 2.850 . 0 0 "[ ]" 3 61 1 86 VAL O 1 90 SER H 0.000 . 2.300 2.333 2.333 2.333 0.033 1 0 "[ ]" 3 62 1 86 VAL O 1 90 SER N 0.000 . 3.300 3.013 3.013 3.013 . 0 0 "[ ]" 3 63 1 88 HIS O 1 92 ARG H 0.000 . 2.300 2.379 2.379 2.379 0.079 1 0 "[ ]" 3 64 1 88 HIS O 1 92 ARG N 0.000 . 3.300 3.096 3.096 3.096 . 0 0 "[ ]" 3 stop_ save_
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