NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
382168 | 1je4 | 5073 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1je4 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 838 _Distance_constraint_stats_list.Viol_count 16 _Distance_constraint_stats_list.Viol_total 0.075 _Distance_constraint_stats_list.Viol_max 0.038 _Distance_constraint_stats_list.Viol_rms 0.0014 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0001 _Distance_constraint_stats_list.Viol_average_violations_only 0.0047 _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 PRO 0.000 0.000 . 0 "[ ]" 1 3 MET 0.055 0.038 1 0 "[ ]" 1 4 GLY 0.000 0.000 . 0 "[ ]" 1 5 SER 0.000 0.000 . 0 "[ ]" 1 6 ASP 0.000 0.000 . 0 "[ ]" 1 8 PRO 0.004 0.004 1 0 "[ ]" 1 9 THR 0.001 0.001 1 0 "[ ]" 1 10 ALA 0.000 0.000 1 0 "[ ]" 1 11 CYS 0.000 0.000 . 0 "[ ]" 1 12 CYS 0.002 0.001 1 0 "[ ]" 1 13 ALA 0.001 0.001 1 0 "[ ]" 1 14 SER 0.000 0.000 . 0 "[ ]" 1 15 TYR 0.004 0.002 1 0 "[ ]" 1 16 THR 0.002 0.002 1 0 "[ ]" 1 17 ALA 0.000 0.000 . 0 "[ ]" 1 18 ARG 0.000 0.000 . 0 "[ ]" 1 19 LYS 0.003 0.003 1 0 "[ ]" 1 20 LEU 0.000 0.000 . 0 "[ ]" 1 21 PRO 0.000 0.000 . 0 "[ ]" 1 22 ARG 0.000 0.000 . 0 "[ ]" 1 23 ASN 0.000 0.000 . 0 "[ ]" 1 24 PHE 0.000 0.000 . 0 "[ ]" 1 25 VAL 0.000 0.000 . 0 "[ ]" 1 26 VAL 0.000 0.000 . 0 "[ ]" 1 27 ASP 0.000 0.000 . 0 "[ ]" 1 28 TYR 0.000 0.000 . 0 "[ ]" 1 29 TYR 0.000 0.000 1 0 "[ ]" 1 30 GLU 0.000 0.000 1 0 "[ ]" 1 31 THR 0.000 0.000 . 0 "[ ]" 1 32 SER 0.000 0.000 . 0 "[ ]" 1 33 SER 0.000 0.000 . 0 "[ ]" 1 34 LEU 0.001 0.001 1 0 "[ ]" 1 35 CYS 0.000 0.000 . 0 "[ ]" 1 36 SER 0.000 0.000 . 0 "[ ]" 1 37 GLN 0.000 0.000 . 0 "[ ]" 1 38 PRO 0.000 0.000 . 0 "[ ]" 1 39 ALA 0.000 0.000 . 0 "[ ]" 1 40 VAL 0.000 0.000 . 0 "[ ]" 1 41 VAL 0.001 0.001 1 0 "[ ]" 1 42 PHE 0.000 0.000 . 0 "[ ]" 1 43 GLN 0.001 0.001 1 0 "[ ]" 1 44 THR 0.000 0.000 . 0 "[ ]" 1 45 LYS 0.000 0.000 . 0 "[ ]" 1 46 ARG 0.000 0.000 . 0 "[ ]" 1 47 SER 0.000 0.000 . 0 "[ ]" 1 48 LYS 0.003 0.003 1 0 "[ ]" 1 49 GLN 0.001 0.001 1 0 "[ ]" 1 50 VAL 0.000 0.000 . 0 "[ ]" 1 51 CYS 0.002 0.001 1 0 "[ ]" 1 52 ALA 0.000 0.000 . 0 "[ ]" 1 53 ASP 0.000 0.000 . 0 "[ ]" 1 54 PRO 0.000 0.000 . 0 "[ ]" 1 55 SER 0.000 0.000 . 0 "[ ]" 1 56 GLU 0.001 0.001 1 0 "[ ]" 1 57 SER 0.000 0.000 . 0 "[ ]" 1 58 TRP 0.003 0.003 1 0 "[ ]" 1 59 VAL 0.000 0.000 . 0 "[ ]" 1 60 GLN 0.000 0.000 . 0 "[ ]" 1 61 GLU 0.000 0.000 . 0 "[ ]" 1 62 TYR 0.000 0.000 . 0 "[ ]" 1 63 VAL 0.000 0.000 . 0 "[ ]" 1 64 TYR 0.000 0.000 . 0 "[ ]" 1 65 ASP 0.000 0.000 . 0 "[ ]" 1 66 LEU 0.000 0.000 . 0 "[ ]" 1 67 GLU 0.000 0.000 . 0 "[ ]" 1 68 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 2 PRO HB3 1 2 PRO HG2 2.500 . 2.700 2.661 2.661 2.661 . 0 0 "[ ]" 1 2 1 2 PRO HB3 1 2 PRO HD2 4.000 . 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1 3 1 2 PRO HB2 1 2 PRO HG2 2.500 . 2.700 2.328 2.328 2.328 . 0 0 "[ ]" 1 4 1 2 PRO HB2 1 3 MET HB2 4.000 . 5.000 4.478 4.478 4.478 . 0 0 "[ ]" 1 5 1 2 PRO HB3 1 2 PRO HG3 2.500 . 2.700 2.319 2.319 2.319 . 0 0 "[ ]" 1 6 1 2 PRO HD2 1 2 PRO HG3 3.000 . 3.300 2.985 2.985 2.985 . 0 0 "[ ]" 1 7 1 2 PRO HD3 1 2 PRO HG3 2.500 . 2.700 2.305 2.305 2.305 . 0 0 "[ ]" 1 8 1 2 PRO HD2 1 2 PRO HG2 2.500 . 2.700 2.307 2.307 2.307 . 0 0 "[ ]" 1 9 1 2 PRO HA 1 2 PRO HD3 4.000 . 5.000 3.648 3.648 3.648 . 0 0 "[ ]" 1 10 1 2 PRO HB2 1 2 PRO HD3 4.000 . 5.000 3.874 3.874 3.874 . 0 0 "[ ]" 1 11 1 2 PRO HB2 1 2 PRO HD2 3.000 . 3.300 2.976 2.976 2.976 . 0 0 "[ ]" 1 12 1 3 MET HB3 1 3 MET HG2 3.000 . 3.300 2.904 2.904 2.904 . 0 0 "[ ]" 1 13 1 3 MET HB2 1 3 MET HG2 3.000 . 3.300 2.750 2.750 2.750 . 0 0 "[ ]" 1 14 1 2 PRO HB2 1 3 MET HG3 4.000 . 5.000 3.881 3.881 3.881 . 0 0 "[ ]" 1 15 1 3 MET HB3 1 3 MET HG3 2.500 . 2.700 2.738 2.738 2.738 0.038 1 0 "[ ]" 1 16 1 5 SER HA 1 6 ASP QB 4.000 . 5.500 5.241 5.241 5.241 . 0 0 "[ ]" 1 17 1 8 PRO HB2 1 8 PRO HG2 2.500 . 2.700 2.323 2.323 2.323 . 0 0 "[ ]" 1 18 1 8 PRO HA 1 8 PRO HB2 2.500 . 2.700 2.704 2.704 2.704 0.004 1 0 "[ ]" 1 19 1 8 PRO HD2 1 8 PRO HG3 3.000 . 3.300 2.712 2.712 2.712 . 0 0 "[ ]" 1 20 1 8 PRO HD3 1 8 PRO HG3 2.500 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1 21 1 8 PRO HD2 1 8 PRO HG2 2.500 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1 22 1 8 PRO HA 1 9 THR HA 4.000 . 5.000 4.375 4.375 4.375 . 0 0 "[ ]" 1 23 1 11 CYS HA 1 11 CYS HB2 3.000 . 3.300 3.015 3.015 3.015 . 0 0 "[ ]" 1 24 1 11 CYS HA 1 12 CYS HA 4.000 . 5.000 4.534 4.534 4.534 . 0 0 "[ ]" 1 25 1 12 CYS HA 1 12 CYS HB2 2.500 . 2.700 2.701 2.701 2.701 0.001 1 0 "[ ]" 1 26 1 15 TYR HA 1 15 TYR HB2 3.000 . 3.300 3.013 3.013 3.013 . 0 0 "[ ]" 1 27 1 16 THR HA 1 16 THR HG1 3.000 . 3.800 2.603 2.603 2.603 . 0 0 "[ ]" 1 28 1 16 THR HA 1 17 ALA MB 4.000 . 5.500 3.908 3.908 3.908 . 0 0 "[ ]" 1 29 1 17 ALA HA 1 18 ARG QG 4.000 . 5.500 4.600 4.600 4.600 . 0 0 "[ ]" 1 30 1 17 ALA HA 1 18 ARG HA 4.000 . 5.000 4.365 4.365 4.365 . 0 0 "[ ]" 1 31 1 17 ALA MB 1 18 ARG HA 4.000 . 5.500 4.291 4.291 4.291 . 0 0 "[ ]" 1 32 1 18 ARG HA 1 18 ARG QG 2.500 . 3.200 2.203 2.203 2.203 . 0 0 "[ ]" 1 33 1 18 ARG HA 1 18 ARG HB2 3.000 . 3.300 3.006 3.006 3.006 . 0 0 "[ ]" 1 34 1 18 ARG HB2 1 18 ARG QD 3.000 . 3.800 2.640 2.640 2.640 . 0 0 "[ ]" 1 35 1 18 ARG HB3 1 18 ARG QD 3.000 . 3.800 2.229 2.229 2.229 . 0 0 "[ ]" 1 36 1 18 ARG HA 1 18 ARG QD 4.000 . 5.500 3.654 3.654 3.654 . 0 0 "[ ]" 1 37 1 19 LYS HA 1 19 LYS HG2 3.000 . 3.300 2.942 2.942 2.942 . 0 0 "[ ]" 1 38 1 19 LYS HA 1 19 LYS HG3 3.000 . 3.300 2.688 2.688 2.688 . 0 0 "[ ]" 1 39 1 19 LYS HA 1 19 LYS HB2 2.500 . 2.700 2.468 2.468 2.468 . 0 0 "[ ]" 1 40 1 19 LYS HB3 1 19 LYS HG2 2.500 . 2.700 2.532 2.532 2.532 . 0 0 "[ ]" 1 41 1 19 LYS HB3 1 19 LYS HG3 3.000 . 3.300 3.002 3.002 3.002 . 0 0 "[ ]" 1 42 1 19 LYS HB3 1 19 LYS HD3 2.500 . 2.700 2.342 2.342 2.342 . 0 0 "[ ]" 1 43 1 19 LYS HB3 1 19 LYS HD2 3.000 . 3.300 2.970 2.970 2.970 . 0 0 "[ ]" 1 44 1 18 ARG HB3 1 19 LYS HB3 4.000 . 5.000 4.450 4.450 4.450 . 0 0 "[ ]" 1 45 1 19 LYS HB2 1 19 LYS HG2 3.000 . 3.300 3.003 3.003 3.003 . 0 0 "[ ]" 1 46 1 19 LYS HB2 1 19 LYS HD2 3.000 . 3.300 2.674 2.674 2.674 . 0 0 "[ ]" 1 47 1 19 LYS HB2 1 19 LYS HD3 3.000 . 3.300 3.142 3.142 3.142 . 0 0 "[ ]" 1 48 1 18 ARG HB3 1 19 LYS HB2 4.000 . 5.000 4.888 4.888 4.888 . 0 0 "[ ]" 1 49 1 19 LYS HD2 1 19 LYS HG3 2.500 . 2.700 2.411 2.411 2.411 . 0 0 "[ ]" 1 50 1 19 LYS HD2 1 19 LYS HG2 3.000 . 3.300 3.016 3.016 3.016 . 0 0 "[ ]" 1 51 1 19 LYS HD3 1 19 LYS HG3 3.000 . 3.300 3.017 3.017 3.017 . 0 0 "[ ]" 1 52 1 19 LYS HD3 1 19 LYS QE 2.500 . 3.200 2.377 2.377 2.377 . 0 0 "[ ]" 1 53 1 21 PRO HA 1 22 ARG QB 4.000 . 5.500 4.550 4.550 4.550 . 0 0 "[ ]" 1 54 1 21 PRO HB3 1 21 PRO HG3 2.500 . 2.700 2.321 2.321 2.321 . 0 0 "[ ]" 1 55 1 21 PRO HB3 1 21 PRO HG2 2.500 . 2.700 2.659 2.659 2.659 . 0 0 "[ ]" 1 56 1 21 PRO HB3 1 21 PRO HD2 4.000 . 5.000 3.925 3.925 3.925 . 0 0 "[ ]" 1 57 1 21 PRO HB2 1 21 PRO HG2 2.500 . 2.700 2.329 2.329 2.329 . 0 0 "[ ]" 1 58 1 21 PRO HB2 1 21 PRO HD3 4.000 . 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1 59 1 21 PRO HD3 1 21 PRO HG3 2.500 . 2.700 2.300 2.300 2.300 . 0 0 "[ ]" 1 60 1 21 PRO HD2 1 21 PRO HG3 3.000 . 3.300 2.980 2.980 2.980 . 0 0 "[ ]" 1 61 1 21 PRO HD2 1 21 PRO HG2 2.500 . 2.700 2.302 2.302 2.302 . 0 0 "[ ]" 1 62 1 21 PRO HA 1 21 PRO HG2 4.000 . 5.000 3.902 3.902 3.902 . 0 0 "[ ]" 1 63 1 20 LEU HA 1 21 PRO HD3 2.500 . 2.700 2.248 2.248 2.248 . 0 0 "[ ]" 1 64 1 21 PRO HB2 1 21 PRO HD2 3.000 . 3.300 2.991 2.991 2.991 . 0 0 "[ ]" 1 65 1 20 LEU HA 1 21 PRO HD2 2.500 . 2.700 2.288 2.288 2.288 . 0 0 "[ ]" 1 66 1 22 ARG HA 1 22 ARG HD3 4.000 . 5.000 4.867 4.867 4.867 . 0 0 "[ ]" 1 67 1 22 ARG QB 1 22 ARG HD2 2.500 . 3.200 2.274 2.274 2.274 . 0 0 "[ ]" 1 68 1 22 ARG QB 1 22 ARG HD3 2.500 . 3.200 2.457 2.457 2.457 . 0 0 "[ ]" 1 69 1 22 ARG HD2 1 22 ARG HG3 2.500 . 2.700 2.462 2.462 2.462 . 0 0 "[ ]" 1 70 1 22 ARG HD3 1 22 ARG HG3 3.000 . 3.300 3.017 3.017 3.017 . 0 0 "[ ]" 1 71 1 22 ARG HD2 1 22 ARG HG2 3.000 . 3.300 3.016 3.016 3.016 . 0 0 "[ ]" 1 72 1 22 ARG HG2 1 23 ASN HB2 4.000 . 5.000 4.987 4.987 4.987 . 0 0 "[ ]" 1 73 1 22 ARG HA 1 22 ARG HD2 4.000 . 5.000 4.641 4.641 4.641 . 0 0 "[ ]" 1 74 1 23 ASN HA 1 23 ASN HB2 2.500 . 2.700 2.647 2.647 2.647 . 0 0 "[ ]" 1 75 1 25 VAL HA 1 25 VAL MG2 2.500 . 3.200 2.384 2.384 2.384 . 0 0 "[ ]" 1 76 1 25 VAL HA 1 25 VAL MG1 2.500 . 3.200 2.209 2.209 2.209 . 0 0 "[ ]" 1 77 1 26 VAL MG1 1 27 ASP HA 4.000 . 5.500 3.987 3.987 3.987 . 0 0 "[ ]" 1 78 1 27 ASP HA 1 27 ASP HB2 3.000 . 3.300 2.998 2.998 2.998 . 0 0 "[ ]" 1 79 1 28 TYR HA 1 28 TYR HB2 2.500 . 2.700 2.503 2.503 2.503 . 0 0 "[ ]" 1 80 1 30 GLU HA 1 30 GLU HB2 3.000 . 3.300 2.971 2.971 2.971 . 0 0 "[ ]" 1 81 1 30 GLU HA 1 30 GLU HG3 2.500 . 2.700 2.219 2.219 2.219 . 0 0 "[ ]" 1 82 1 29 TYR HA 1 30 GLU HA 4.000 . 5.000 4.375 4.375 4.375 . 0 0 "[ ]" 1 83 1 30 GLU HB3 1 30 GLU HG3 2.500 . 2.700 2.579 2.579 2.579 . 0 0 "[ ]" 1 84 1 30 GLU HB3 1 30 GLU HG2 2.500 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1 85 1 30 GLU HB2 1 30 GLU HG2 2.500 . 2.700 2.572 2.572 2.572 . 0 0 "[ ]" 1 86 1 32 SER HA 1 32 SER HB2 2.500 . 2.700 2.508 2.508 2.508 . 0 0 "[ ]" 1 87 1 33 SER HA 1 33 SER HB2 2.500 . 2.700 2.629 2.629 2.629 . 0 0 "[ ]" 1 88 1 32 SER HA 1 33 SER HA 4.000 . 5.000 4.435 4.435 4.435 . 0 0 "[ ]" 1 89 1 34 LEU HA 1 34 LEU MD2 2.500 . 3.200 2.175 2.175 2.175 . 0 0 "[ ]" 1 90 1 34 LEU HA 1 34 LEU HG 3.000 . 3.300 2.625 2.625 2.625 . 0 0 "[ ]" 1 91 1 34 LEU QB 1 34 LEU MD2 2.500 . 3.700 2.170 2.170 2.170 . 0 0 "[ ]" 1 92 1 34 LEU QB 1 34 LEU MD1 2.500 . 3.700 2.050 2.050 2.050 . 0 0 "[ ]" 1 93 1 35 CYS HA 1 35 CYS HB2 3.000 . 3.300 3.005 3.005 3.005 . 0 0 "[ ]" 1 94 1 37 GLN HA 1 37 GLN HB2 2.500 . 2.700 2.517 2.517 2.517 . 0 0 "[ ]" 1 95 1 37 GLN HA 1 38 PRO HD3 2.500 . 2.700 2.398 2.398 2.398 . 0 0 "[ ]" 1 96 1 37 GLN HA 1 38 PRO HD2 2.500 . 2.700 2.344 2.344 2.344 . 0 0 "[ ]" 1 97 1 37 GLN HB3 1 37 GLN HG2 2.500 . 2.700 2.225 2.225 2.225 . 0 0 "[ ]" 1 98 1 37 GLN HB3 1 37 GLN HG3 3.000 . 3.300 2.910 2.910 2.910 . 0 0 "[ ]" 1 99 1 37 GLN HB3 1 38 PRO HD2 4.000 . 5.000 4.665 4.665 4.665 . 0 0 "[ ]" 1 100 1 37 GLN HB3 1 38 PRO HD3 4.000 . 5.000 4.661 4.661 4.661 . 0 0 "[ ]" 1 101 1 37 GLN HB2 1 37 GLN HG2 3.000 . 3.300 2.905 2.905 2.905 . 0 0 "[ ]" 1 102 1 37 GLN HB2 1 38 PRO HD2 4.000 . 5.000 4.280 4.280 4.280 . 0 0 "[ ]" 1 103 1 38 PRO HA 1 38 PRO HG2 4.000 . 5.000 3.918 3.918 3.918 . 0 0 "[ ]" 1 104 1 38 PRO HB3 1 38 PRO HG3 2.500 . 2.700 2.320 2.320 2.320 . 0 0 "[ ]" 1 105 1 38 PRO HB3 1 38 PRO HD2 4.000 . 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1 106 1 38 PRO HB3 1 38 PRO HD3 4.000 . 5.000 4.044 4.044 4.044 . 0 0 "[ ]" 1 107 1 38 PRO HB2 1 38 PRO HD3 4.000 . 5.000 3.873 3.873 3.873 . 0 0 "[ ]" 1 108 1 38 PRO HD2 1 38 PRO HG3 3.000 . 3.300 2.984 2.984 2.984 . 0 0 "[ ]" 1 109 1 38 PRO HD3 1 38 PRO HG3 2.500 . 2.700 2.305 2.305 2.305 . 0 0 "[ ]" 1 110 1 38 PRO HB3 1 38 PRO HG2 2.500 . 2.700 2.661 2.661 2.661 . 0 0 "[ ]" 1 111 1 38 PRO HD2 1 38 PRO HG2 2.500 . 2.700 2.306 2.306 2.306 . 0 0 "[ ]" 1 112 1 38 PRO HB2 1 38 PRO HD2 3.000 . 3.300 2.975 2.975 2.975 . 0 0 "[ ]" 1 113 1 37 GLN HB2 1 38 PRO HD3 4.000 . 5.000 4.672 4.672 4.672 . 0 0 "[ ]" 1 114 1 40 VAL HA 1 40 VAL MG1 2.500 . 3.200 2.379 2.379 2.379 . 0 0 "[ ]" 1 115 1 40 VAL HA 1 40 VAL MG2 2.500 . 3.200 2.330 2.330 2.330 . 0 0 "[ ]" 1 116 1 40 VAL HA 1 41 VAL HB 4.000 . 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1 117 1 40 VAL HA 1 41 VAL MG2 4.000 . 5.500 3.597 3.597 3.597 . 0 0 "[ ]" 1 118 1 40 VAL MG1 1 41 VAL HB 4.000 . 5.500 4.505 4.505 4.505 . 0 0 "[ ]" 1 119 1 40 VAL MG1 1 41 VAL MG2 4.000 . 6.000 4.342 4.342 4.342 . 0 0 "[ ]" 1 120 1 39 ALA HA 1 40 VAL MG2 4.000 . 5.500 3.642 3.642 3.642 . 0 0 "[ ]" 1 121 1 41 VAL HA 1 41 VAL MG1 2.500 . 3.200 2.336 2.336 2.336 . 0 0 "[ ]" 1 122 1 41 VAL HA 1 41 VAL MG2 2.500 . 3.200 2.434 2.434 2.434 . 0 0 "[ ]" 1 123 1 42 PHE HA 1 42 PHE HB2 3.000 . 3.300 2.978 2.978 2.978 . 0 0 "[ ]" 1 124 1 43 GLN HA 1 43 GLN HG2 2.500 . 2.700 2.189 2.189 2.189 . 0 0 "[ ]" 1 125 1 43 GLN QB 1 43 GLN HG2 2.500 . 3.200 2.453 2.453 2.453 . 0 0 "[ ]" 1 126 1 43 GLN HA 1 43 GLN HG3 3.000 . 3.300 3.056 3.056 3.056 . 0 0 "[ ]" 1 127 1 45 LYS HA 1 45 LYS HG2 2.500 . 2.700 2.330 2.330 2.330 . 0 0 "[ ]" 1 128 1 45 LYS HA 1 45 LYS HG3 3.000 . 3.300 3.108 3.108 3.108 . 0 0 "[ ]" 1 129 1 45 LYS HA 1 45 LYS HB2 3.000 . 3.300 3.010 3.010 3.010 . 0 0 "[ ]" 1 130 1 45 LYS HB3 1 45 LYS HG2 2.500 . 2.700 2.545 2.545 2.545 . 0 0 "[ ]" 1 131 1 45 LYS HB3 1 45 LYS HG3 3.000 . 3.300 2.998 2.998 2.998 . 0 0 "[ ]" 1 132 1 45 LYS HB2 1 45 LYS HG2 3.000 . 3.300 3.001 3.001 3.001 . 0 0 "[ ]" 1 133 1 45 LYS QD 1 45 LYS HG3 2.500 . 3.200 2.458 2.458 2.458 . 0 0 "[ ]" 1 134 1 45 LYS HA 1 45 LYS QD 4.000 . 5.500 3.832 3.832 3.832 . 0 0 "[ ]" 1 135 1 45 LYS QE 1 45 LYS HG3 3.000 . 3.800 2.274 2.274 2.274 . 0 0 "[ ]" 1 136 1 45 LYS HB2 1 45 LYS QE 3.000 . 3.800 3.711 3.711 3.711 . 0 0 "[ ]" 1 137 1 56 GLU HA 1 56 GLU HB2 3.000 . 3.300 3.022 3.022 3.022 . 0 0 "[ ]" 1 138 1 56 GLU HB2 1 56 GLU HG2 3.000 . 3.300 3.004 3.004 3.004 . 0 0 "[ ]" 1 139 1 46 ARG HA 1 46 ARG HG3 2.500 . 2.700 2.409 2.409 2.409 . 0 0 "[ ]" 1 140 1 45 LYS HB2 1 46 ARG HA 4.000 . 5.000 4.643 4.643 4.643 . 0 0 "[ ]" 1 141 1 46 ARG HA 1 46 ARG HB2 3.000 . 3.300 3.021 3.021 3.021 . 0 0 "[ ]" 1 142 1 46 ARG HA 1 47 SER HA 4.000 . 5.000 4.681 4.681 4.681 . 0 0 "[ ]" 1 143 1 46 ARG HB3 1 46 ARG HG2 2.500 . 2.700 2.211 2.211 2.211 . 0 0 "[ ]" 1 144 1 45 LYS HB2 1 46 ARG HB2 4.000 . 5.000 4.237 4.237 4.237 . 0 0 "[ ]" 1 145 1 46 ARG HB2 1 46 ARG HG2 3.000 . 3.300 2.855 2.855 2.855 . 0 0 "[ ]" 1 146 1 46 ARG HB2 1 46 ARG QD 2.500 . 3.200 1.976 1.976 1.976 . 0 0 "[ ]" 1 147 1 45 LYS QD 1 46 ARG HG3 4.000 . 5.500 4.666 4.666 4.666 . 0 0 "[ ]" 1 148 1 46 ARG QD 1 46 ARG HG3 2.500 . 3.200 2.179 2.179 2.179 . 0 0 "[ ]" 1 149 1 46 ARG HA 1 46 ARG HG2 3.000 . 3.300 3.157 3.157 3.157 . 0 0 "[ ]" 1 150 1 45 LYS HB2 1 46 ARG HG3 4.000 . 5.000 3.899 3.899 3.899 . 0 0 "[ ]" 1 151 1 45 LYS QD 1 46 ARG QD 4.000 . 6.000 3.702 3.702 3.702 . 0 0 "[ ]" 1 152 1 46 ARG HA 1 46 ARG QD 4.000 . 5.500 3.870 3.870 3.870 . 0 0 "[ ]" 1 153 1 45 LYS HB2 1 46 ARG QD 4.000 . 5.500 3.172 3.172 3.172 . 0 0 "[ ]" 1 154 1 48 LYS HA 1 48 LYS HG3 2.500 . 2.700 2.703 2.703 2.703 0.003 1 0 "[ ]" 1 155 1 48 LYS HA 1 48 LYS QD 4.000 . 5.500 4.052 4.052 4.052 . 0 0 "[ ]" 1 156 1 48 LYS HA 1 48 LYS HB2 3.000 . 3.300 3.017 3.017 3.017 . 0 0 "[ ]" 1 157 1 47 SER HA 1 48 LYS HA 4.000 . 5.000 4.321 4.321 4.321 . 0 0 "[ ]" 1 158 1 48 LYS HB3 1 48 LYS HG2 2.500 . 2.700 2.215 2.215 2.215 . 0 0 "[ ]" 1 159 1 48 LYS HB3 1 48 LYS HG3 3.000 . 3.300 2.878 2.878 2.878 . 0 0 "[ ]" 1 160 1 48 LYS HB3 1 48 LYS QD 3.000 . 3.800 2.921 2.921 2.921 . 0 0 "[ ]" 1 161 1 48 LYS HB2 1 48 LYS HG2 3.000 . 3.300 2.873 2.873 2.873 . 0 0 "[ ]" 1 162 1 48 LYS HB2 1 48 LYS QD 2.500 . 3.200 2.026 2.026 2.026 . 0 0 "[ ]" 1 163 1 48 LYS QD 1 48 LYS HG3 2.500 . 3.200 2.199 2.199 2.199 . 0 0 "[ ]" 1 164 1 47 SER HA 1 48 LYS HG3 4.000 . 5.000 3.503 3.503 3.503 . 0 0 "[ ]" 1 165 1 48 LYS HA 1 48 LYS HG2 4.000 . 5.000 3.220 3.220 3.220 . 0 0 "[ ]" 1 166 1 47 SER HA 1 48 LYS QD 4.000 . 5.500 4.038 4.038 4.038 . 0 0 "[ ]" 1 167 1 48 LYS QE 1 48 LYS HG2 3.000 . 3.800 2.217 2.217 2.217 . 0 0 "[ ]" 1 168 1 48 LYS QE 1 48 LYS HG3 3.000 . 3.800 2.726 2.726 2.726 . 0 0 "[ ]" 1 169 1 49 GLN HA 1 49 GLN HG3 2.500 . 2.700 2.572 2.572 2.572 . 0 0 "[ ]" 1 170 1 49 GLN HA 1 49 GLN HG2 2.500 . 2.700 2.669 2.669 2.669 . 0 0 "[ ]" 1 171 1 49 GLN QB 1 49 GLN HG2 2.500 . 3.200 2.246 2.246 2.246 . 0 0 "[ ]" 1 172 1 50 VAL HA 1 50 VAL MG2 2.500 . 3.200 2.452 2.452 2.452 . 0 0 "[ ]" 1 173 1 50 VAL HA 1 50 VAL MG1 2.500 . 3.200 2.410 2.410 2.410 . 0 0 "[ ]" 1 174 1 51 CYS HA 1 51 CYS HB2 3.000 . 3.300 3.008 3.008 3.008 . 0 0 "[ ]" 1 175 1 53 ASP HA 1 53 ASP HB2 3.000 . 3.300 3.015 3.015 3.015 . 0 0 "[ ]" 1 176 1 53 ASP HA 1 54 PRO HD2 2.500 . 2.700 2.430 2.430 2.430 . 0 0 "[ ]" 1 177 1 54 PRO HB2 1 54 PRO HD3 4.000 . 5.000 3.875 3.875 3.875 . 0 0 "[ ]" 1 178 1 54 PRO HB3 1 54 PRO HG3 2.500 . 2.700 2.319 2.319 2.319 . 0 0 "[ ]" 1 179 1 54 PRO HB3 1 54 PRO HD3 4.000 . 5.000 4.052 4.052 4.052 . 0 0 "[ ]" 1 180 1 54 PRO HD3 1 54 PRO HG3 2.500 . 2.700 2.313 2.313 2.313 . 0 0 "[ ]" 1 181 1 54 PRO HD2 1 54 PRO HG3 3.000 . 3.300 2.991 2.991 2.991 . 0 0 "[ ]" 1 182 1 54 PRO HB3 1 54 PRO HG2 2.500 . 2.700 2.664 2.664 2.664 . 0 0 "[ ]" 1 183 1 54 PRO HD2 1 54 PRO HG2 2.500 . 2.700 2.314 2.314 2.314 . 0 0 "[ ]" 1 184 1 53 ASP HB3 1 54 PRO HD3 4.000 . 5.000 4.303 4.303 4.303 . 0 0 "[ ]" 1 185 1 53 ASP HB3 1 54 PRO HD2 4.000 . 5.000 3.771 3.771 3.771 . 0 0 "[ ]" 1 186 1 56 GLU HA 1 56 GLU HG2 2.500 . 2.700 2.535 2.535 2.535 . 0 0 "[ ]" 1 187 1 56 GLU HA 1 56 GLU HG3 3.000 . 3.300 3.301 3.301 3.301 0.001 1 0 "[ ]" 1 188 1 56 GLU HB3 1 56 GLU HG3 3.000 . 3.300 3.003 3.003 3.003 . 0 0 "[ ]" 1 189 1 56 GLU HB3 1 56 GLU HG2 2.500 . 2.700 2.516 2.516 2.516 . 0 0 "[ ]" 1 190 1 59 VAL HA 1 59 VAL MG2 2.500 . 3.200 2.425 2.425 2.425 . 0 0 "[ ]" 1 191 1 59 VAL HA 1 59 VAL MG1 2.500 . 3.200 2.257 2.257 2.257 . 0 0 "[ ]" 1 192 1 59 VAL HA 1 60 GLN HA 4.000 . 5.000 4.776 4.776 4.776 . 0 0 "[ ]" 1 193 1 60 GLN HA 1 60 GLN HG2 2.500 . 2.700 2.605 2.605 2.605 . 0 0 "[ ]" 1 194 1 60 GLN HA 1 60 GLN HG3 3.000 . 3.300 2.718 2.718 2.718 . 0 0 "[ ]" 1 195 1 60 GLN HA 1 61 GLU HA 4.000 . 5.000 4.828 4.828 4.828 . 0 0 "[ ]" 1 196 1 60 GLN QB 1 60 GLN HG2 2.500 . 3.200 2.447 2.447 2.447 . 0 0 "[ ]" 1 197 1 60 GLN QB 1 61 GLU QB 4.000 . 6.000 4.454 4.454 4.454 . 0 0 "[ ]" 1 198 1 60 GLN HG2 1 61 GLU HA 4.000 . 5.000 4.528 4.528 4.528 . 0 0 "[ ]" 1 199 1 61 GLU HA 1 61 GLU HG2 2.500 . 2.700 2.552 2.552 2.552 . 0 0 "[ ]" 1 200 1 61 GLU HA 1 61 GLU HG3 2.500 . 2.700 2.610 2.610 2.610 . 0 0 "[ ]" 1 201 1 61 GLU QB 1 61 GLU HG2 2.500 . 3.200 2.287 2.287 2.287 . 0 0 "[ ]" 1 202 1 62 TYR HA 1 62 TYR HB2 3.000 . 3.300 3.023 3.023 3.023 . 0 0 "[ ]" 1 203 1 63 VAL HA 1 63 VAL MG2 2.500 . 3.200 2.477 2.477 2.477 . 0 0 "[ ]" 1 204 1 63 VAL HA 1 63 VAL MG1 2.500 . 3.200 2.228 2.228 2.228 . 0 0 "[ ]" 1 205 1 63 VAL HA 1 64 TYR HA 4.000 . 5.000 4.666 4.666 4.666 . 0 0 "[ ]" 1 206 1 64 TYR HA 1 64 TYR HB2 2.500 . 2.700 2.668 2.668 2.668 . 0 0 "[ ]" 1 207 1 64 TYR HB3 1 65 ASP HA 4.000 . 5.000 3.949 3.949 3.949 . 0 0 "[ ]" 1 208 1 65 ASP HA 1 65 ASP HB2 3.000 . 3.300 3.019 3.019 3.019 . 0 0 "[ ]" 1 209 1 66 LEU HA 1 66 LEU MD2 2.500 . 3.200 2.013 2.013 2.013 . 0 0 "[ ]" 1 210 1 66 LEU HA 1 66 LEU HB2 3.000 . 3.300 3.009 3.009 3.009 . 0 0 "[ ]" 1 211 1 66 LEU HB2 1 66 LEU MD1 2.500 . 3.200 2.113 2.113 2.113 . 0 0 "[ ]" 1 212 1 66 LEU HB3 1 66 LEU MD2 2.500 . 3.200 2.336 2.336 2.336 . 0 0 "[ ]" 1 213 1 66 LEU HB3 1 66 LEU MD1 2.500 . 3.200 2.540 2.540 2.540 . 0 0 "[ ]" 1 214 1 66 LEU HB3 1 66 LEU HG 3.000 . 3.300 3.012 3.012 3.012 . 0 0 "[ ]" 1 215 1 66 LEU HA 1 66 LEU HG 3.000 . 3.300 2.819 2.819 2.819 . 0 0 "[ ]" 1 216 1 66 LEU HA 1 66 LEU MD1 4.000 . 5.500 3.859 3.859 3.859 . 0 0 "[ ]" 1 217 1 67 GLU HA 1 67 GLU HB2 3.000 . 3.300 3.019 3.019 3.019 . 0 0 "[ ]" 1 218 1 67 GLU HA 1 67 GLU HG2 3.000 . 3.300 2.930 2.930 2.930 . 0 0 "[ ]" 1 219 1 67 GLU HA 1 67 GLU HG3 2.500 . 2.700 2.543 2.543 2.543 . 0 0 "[ ]" 1 220 1 67 GLU HB3 1 67 GLU HG2 2.500 . 2.700 2.245 2.245 2.245 . 0 0 "[ ]" 1 221 1 67 GLU HB3 1 67 GLU HG3 3.000 . 3.300 2.939 2.939 2.939 . 0 0 "[ ]" 1 222 1 66 LEU HB2 1 67 GLU HG3 4.000 . 5.000 3.539 3.539 3.539 . 0 0 "[ ]" 1 223 1 68 LEU HA 1 68 LEU MD1 4.000 . 5.500 3.915 3.915 3.915 . 0 0 "[ ]" 1 224 1 68 LEU HA 1 68 LEU MD2 2.500 . 3.200 2.351 2.351 2.351 . 0 0 "[ ]" 1 225 1 68 LEU HA 1 68 LEU HG 3.000 . 3.300 3.026 3.026 3.026 . 0 0 "[ ]" 1 226 1 68 LEU QB 1 68 LEU MD1 2.500 . 3.700 2.053 2.053 2.053 . 0 0 "[ ]" 1 227 1 68 LEU QB 1 68 LEU MD2 2.500 . 3.700 2.130 2.130 2.130 . 0 0 "[ ]" 1 228 1 34 LEU HA 1 34 LEU MD1 4.000 . 5.500 3.808 3.808 3.808 . 0 0 "[ ]" 1 229 1 13 ALA MB 1 14 SER HA 4.000 . 5.500 4.242 4.242 4.242 . 0 0 "[ ]" 1 230 1 26 VAL HA 1 26 VAL MG2 2.500 . 3.200 2.471 2.471 2.471 . 0 0 "[ ]" 1 231 1 26 VAL HA 1 26 VAL MG1 2.500 . 3.200 2.394 2.394 2.394 . 0 0 "[ ]" 1 232 1 33 SER HB2 1 34 LEU HA 4.000 . 5.000 4.563 4.563 4.563 . 0 0 "[ ]" 1 233 1 3 MET H 1 3 MET HG3 2.500 . 2.900 2.917 2.917 2.917 0.017 1 0 "[ ]" 1 234 1 3 MET H 1 3 MET HB3 4.000 . 5.200 3.580 3.580 3.580 . 0 0 "[ ]" 1 235 1 3 MET H 1 3 MET HB2 2.500 . 2.900 2.671 2.671 2.671 . 0 0 "[ ]" 1 236 1 3 MET HA 1 4 GLY H 2.500 . 2.900 2.167 2.167 2.167 . 0 0 "[ ]" 1 237 1 6 ASP H 1 6 ASP QB 3.000 . 4.000 2.842 2.842 2.842 . 0 0 "[ ]" 1 238 1 5 SER QB 1 6 ASP H 4.000 . 5.700 2.390 2.390 2.390 . 0 0 "[ ]" 1 239 1 5 SER HA 1 6 ASP H 4.000 . 5.200 3.565 3.565 3.565 . 0 0 "[ ]" 1 240 1 9 THR HG1 1 10 ALA H 4.000 . 5.700 2.313 2.313 2.313 . 0 0 "[ ]" 1 241 1 9 THR HB 1 10 ALA H 2.500 . 2.900 2.900 2.900 2.900 . 1 0 "[ ]" 1 242 1 11 CYS H 1 11 CYS HB2 3.000 . 3.500 2.666 2.666 2.666 . 0 0 "[ ]" 1 243 1 11 CYS H 1 11 CYS HB3 4.000 . 5.200 3.659 3.659 3.659 . 0 0 "[ ]" 1 244 1 10 ALA HA 1 11 CYS H 2.500 . 2.900 2.900 2.900 2.900 . 0 0 "[ ]" 1 245 1 11 CYS HB2 1 12 CYS H 2.500 . 2.900 2.772 2.772 2.772 . 0 0 "[ ]" 1 246 1 12 CYS H 1 12 CYS HB3 3.000 . 3.500 3.147 3.147 3.147 . 0 0 "[ ]" 1 247 1 12 CYS H 1 12 CYS HB2 2.500 . 2.900 2.879 2.879 2.879 . 0 0 "[ ]" 1 248 1 11 CYS HB3 1 12 CYS H 2.500 . 2.900 2.035 2.035 2.035 . 0 0 "[ ]" 1 249 1 11 CYS HA 1 12 CYS H 2.500 . 2.900 2.720 2.720 2.720 . 0 0 "[ ]" 1 250 1 13 ALA H 1 13 ALA MB 2.500 . 3.400 2.175 2.175 2.175 . 0 0 "[ ]" 1 251 1 12 CYS HB3 1 13 ALA H 3.000 . 3.500 3.501 3.501 3.501 0.001 1 0 "[ ]" 1 252 1 12 CYS HB2 1 13 ALA H 4.000 . 5.200 4.234 4.234 4.234 . 0 0 "[ ]" 1 253 1 13 ALA H 1 14 SER HA 4.000 . 5.200 4.864 4.864 4.864 . 0 0 "[ ]" 1 254 1 12 CYS HA 1 13 ALA H 2.500 . 2.900 2.248 2.248 2.248 . 0 0 "[ ]" 1 255 1 13 ALA H 1 14 SER H 2.500 . 3.100 2.190 2.190 2.190 . 0 0 "[ ]" 1 256 1 13 ALA MB 1 14 SER H 2.500 . 3.400 2.835 2.835 2.835 . 0 0 "[ ]" 1 257 1 14 SER H 1 14 SER QB 3.000 . 4.000 2.710 2.710 2.710 . 0 0 "[ ]" 1 258 1 13 ALA HA 1 14 SER H 4.000 . 5.200 3.493 3.493 3.493 . 0 0 "[ ]" 1 259 1 15 TYR H 1 15 TYR HB2 2.500 . 2.900 2.708 2.708 2.708 . 0 0 "[ ]" 1 260 1 15 TYR H 1 15 TYR HB3 4.000 . 5.200 3.698 3.698 3.698 . 0 0 "[ ]" 1 261 1 14 SER QB 1 15 TYR H 2.500 . 3.400 2.805 2.805 2.805 . 0 0 "[ ]" 1 262 1 14 SER HA 1 15 TYR H 2.500 . 2.900 2.256 2.256 2.256 . 0 0 "[ ]" 1 263 1 15 TYR H 1 16 THR HA 4.000 . 5.200 5.202 5.202 5.202 0.002 1 0 "[ ]" 1 264 1 16 THR H 1 16 THR HG1 4.000 . 5.700 1.984 1.984 1.984 . 0 0 "[ ]" 1 265 1 15 TYR HB3 1 16 THR H 2.500 . 2.900 2.070 2.070 2.070 . 0 0 "[ ]" 1 266 1 16 THR H 1 16 THR HB 2.500 . 2.900 2.825 2.825 2.825 . 0 0 "[ ]" 1 267 1 15 TYR HA 1 16 THR H 2.500 . 2.900 2.710 2.710 2.710 . 0 0 "[ ]" 1 268 1 16 THR HG1 1 17 ALA H 4.000 . 5.700 2.737 2.737 2.737 . 0 0 "[ ]" 1 269 1 17 ALA H 1 17 ALA MB 2.500 . 3.400 2.283 2.283 2.283 . 0 0 "[ ]" 1 270 1 17 ALA H 1 18 ARG H 2.500 . 3.100 3.003 3.003 3.003 . 0 0 "[ ]" 1 271 1 18 ARG H 1 18 ARG QG 3.000 . 4.000 3.505 3.505 3.505 . 0 0 "[ ]" 1 272 1 17 ALA HA 1 18 ARG H 4.000 . 5.200 2.832 2.832 2.832 . 0 0 "[ ]" 1 273 1 19 LYS H 1 19 LYS HG2 4.000 . 5.200 4.424 4.424 4.424 . 0 0 "[ ]" 1 274 1 19 LYS H 1 19 LYS HG3 4.000 . 5.200 4.691 4.691 4.691 . 0 0 "[ ]" 1 275 1 18 ARG HA 1 19 LYS H 2.500 . 2.900 2.612 2.612 2.612 . 0 0 "[ ]" 1 276 1 22 ARG H 1 22 ARG HG3 2.500 . 2.900 2.380 2.380 2.380 . 0 0 "[ ]" 1 277 1 22 ARG H 1 22 ARG HG2 2.500 . 2.900 2.277 2.277 2.277 . 0 0 "[ ]" 1 278 1 22 ARG H 1 22 ARG QB 2.500 . 3.400 2.661 2.661 2.661 . 0 0 "[ ]" 1 279 1 21 PRO HB3 1 22 ARG H 3.000 . 3.500 3.227 3.227 3.227 . 0 0 "[ ]" 1 280 1 21 PRO HA 1 22 ARG H 2.500 . 2.900 2.210 2.210 2.210 . 0 0 "[ ]" 1 281 1 22 ARG QB 1 23 ASN H 4.000 . 5.700 3.413 3.413 3.413 . 0 0 "[ ]" 1 282 1 23 ASN H 1 23 ASN HB2 2.500 . 2.900 2.216 2.216 2.216 . 0 0 "[ ]" 1 283 1 23 ASN H 1 23 ASN HB3 3.000 . 3.500 2.901 2.901 2.901 . 0 0 "[ ]" 1 284 1 22 ARG HA 1 23 ASN H 4.000 . 5.200 3.507 3.507 3.507 . 0 0 "[ ]" 1 285 1 23 ASN H 1 24 PHE H 2.500 . 3.100 2.645 2.645 2.645 . 0 0 "[ ]" 1 286 1 5 SER H 1 5 SER QB 3.000 . 4.000 2.272 2.272 2.272 . 0 0 "[ ]" 1 287 1 24 PHE H 1 25 VAL MG2 3.000 . 4.000 3.241 3.241 3.241 . 0 0 "[ ]" 1 288 1 23 ASN HB2 1 24 PHE H 4.000 . 5.200 3.800 3.800 3.800 . 0 0 "[ ]" 1 289 1 24 PHE H 1 24 PHE QB 2.500 . 3.400 2.193 2.193 2.193 . 0 0 "[ ]" 1 290 1 23 ASN HA 1 24 PHE H 4.000 . 5.200 3.471 3.471 3.471 . 0 0 "[ ]" 1 291 1 24 PHE H 1 25 VAL H 3.000 . 3.700 2.854 2.854 2.854 . 0 0 "[ ]" 1 292 1 25 VAL H 1 25 VAL MG2 3.000 . 4.000 2.890 2.890 2.890 . 0 0 "[ ]" 1 293 1 25 VAL H 1 25 VAL MG1 4.000 . 5.700 3.950 3.950 3.950 . 0 0 "[ ]" 1 294 1 25 VAL H 1 25 VAL HB 3.000 . 3.500 2.868 2.868 2.868 . 0 0 "[ ]" 1 295 1 24 PHE QB 1 25 VAL H 4.000 . 5.700 3.787 3.787 3.787 . 0 0 "[ ]" 1 296 1 26 VAL H 1 26 VAL MG2 2.500 . 3.400 2.301 2.301 2.301 . 0 0 "[ ]" 1 297 1 26 VAL H 1 26 VAL MG1 4.000 . 5.700 3.801 3.801 3.801 . 0 0 "[ ]" 1 298 1 26 VAL H 1 26 VAL HB 2.500 . 2.900 2.560 2.560 2.560 . 0 0 "[ ]" 1 299 1 25 VAL HA 1 26 VAL H 2.500 . 2.900 2.216 2.216 2.216 . 0 0 "[ ]" 1 300 1 26 VAL H 1 27 ASP H 2.500 . 3.100 2.614 2.614 2.614 . 0 0 "[ ]" 1 301 1 27 ASP H 1 27 ASP HB3 4.000 . 5.200 3.776 3.776 3.776 . 0 0 "[ ]" 1 302 1 26 VAL HA 1 27 ASP H 4.000 . 5.200 3.572 3.572 3.572 . 0 0 "[ ]" 1 303 1 27 ASP H 1 28 TYR H 4.000 . 5.400 4.385 4.385 4.385 . 0 0 "[ ]" 1 304 1 28 TYR H 1 28 TYR HB3 3.000 . 3.500 3.192 3.192 3.192 . 0 0 "[ ]" 1 305 1 27 ASP HB3 1 28 TYR H 2.500 . 2.900 2.044 2.044 2.044 . 0 0 "[ ]" 1 306 1 27 ASP HB2 1 28 TYR H 3.000 . 3.500 3.499 3.499 3.499 . 0 0 "[ ]" 1 307 1 27 ASP HA 1 28 TYR H 2.500 . 2.900 2.592 2.592 2.592 . 0 0 "[ ]" 1 308 1 28 TYR HB2 1 29 TYR H 2.500 . 2.900 2.154 2.154 2.154 . 0 0 "[ ]" 1 309 1 29 TYR H 1 29 TYR QB 3.000 . 4.000 2.781 2.781 2.781 . 0 0 "[ ]" 1 310 1 28 TYR HA 1 29 TYR H 2.500 . 2.900 2.535 2.535 2.535 . 0 0 "[ ]" 1 311 1 29 TYR H 1 30 GLU H 4.000 . 5.400 4.291 4.291 4.291 . 0 0 "[ ]" 1 312 1 30 GLU H 1 30 GLU HB2 2.500 . 2.900 2.300 2.300 2.300 . 0 0 "[ ]" 1 313 1 30 GLU H 1 30 GLU HB3 4.000 . 5.200 3.518 3.518 3.518 . 0 0 "[ ]" 1 314 1 30 GLU H 1 30 GLU HG3 4.000 . 5.200 4.128 4.128 4.128 . 0 0 "[ ]" 1 315 1 30 GLU H 1 30 GLU HG2 4.000 . 5.200 4.503 4.503 4.503 . 0 0 "[ ]" 1 316 1 29 TYR QB 1 30 GLU H 3.000 . 4.000 3.362 3.362 3.362 . 0 0 "[ ]" 1 317 1 29 TYR HA 1 30 GLU H 2.500 . 2.900 2.228 2.228 2.228 . 0 0 "[ ]" 1 318 1 31 THR H 1 31 THR HG1 2.500 . 3.400 2.518 2.518 2.518 . 0 0 "[ ]" 1 319 1 30 GLU HB2 1 31 THR H 4.000 . 5.200 3.941 3.941 3.941 . 0 0 "[ ]" 1 320 1 30 GLU HB3 1 31 THR H 2.500 . 2.900 2.586 2.586 2.586 . 0 0 "[ ]" 1 321 1 31 THR H 1 31 THR HB 4.000 . 5.200 3.651 3.651 3.651 . 0 0 "[ ]" 1 322 1 30 GLU HA 1 31 THR H 2.500 . 2.900 2.374 2.374 2.374 . 0 0 "[ ]" 1 323 1 30 GLU H 1 31 THR H 4.000 . 5.400 4.543 4.543 4.543 . 0 0 "[ ]" 1 324 1 31 THR H 1 32 SER H 4.000 . 5.400 4.579 4.579 4.579 . 0 0 "[ ]" 1 325 1 31 THR HG1 1 32 SER H 4.000 . 5.700 3.391 3.391 3.391 . 0 0 "[ ]" 1 326 1 32 SER H 1 32 SER HB2 2.500 . 2.900 2.437 2.437 2.437 . 0 0 "[ ]" 1 327 1 32 SER H 1 32 SER HB3 2.500 . 2.900 2.642 2.642 2.642 . 0 0 "[ ]" 1 328 1 31 THR HA 1 32 SER H 2.500 . 2.900 2.362 2.362 2.362 . 0 0 "[ ]" 1 329 1 32 SER HB2 1 33 SER H 4.000 . 5.200 3.534 3.534 3.534 . 0 0 "[ ]" 1 330 1 32 SER HA 1 33 SER H 2.500 . 2.900 2.714 2.714 2.714 . 0 0 "[ ]" 1 331 1 33 SER H 1 33 SER HB2 4.000 . 5.200 3.623 3.623 3.623 . 0 0 "[ ]" 1 332 1 33 SER H 1 34 LEU H 3.000 . 3.700 2.624 2.624 2.624 . 0 0 "[ ]" 1 333 1 34 LEU H 1 34 LEU MD1 4.000 . 5.700 3.867 3.867 3.867 . 0 0 "[ ]" 1 334 1 34 LEU H 1 34 LEU QB 3.000 . 4.000 2.281 2.281 2.281 . 0 0 "[ ]" 1 335 1 34 LEU H 1 34 LEU HG 3.000 . 3.500 3.416 3.416 3.416 . 0 0 "[ ]" 1 336 1 34 LEU H 1 35 CYS H 2.500 . 3.100 2.053 2.053 2.053 . 0 0 "[ ]" 1 337 1 34 LEU QB 1 35 CYS H 4.000 . 5.700 2.836 2.836 2.836 . 0 0 "[ ]" 1 338 1 34 LEU HG 1 35 CYS H 4.000 . 5.200 4.841 4.841 4.841 . 0 0 "[ ]" 1 339 1 35 CYS H 1 35 CYS HB2 2.500 . 2.900 2.276 2.276 2.276 . 0 0 "[ ]" 1 340 1 35 CYS H 1 35 CYS HB3 4.000 . 5.200 3.553 3.553 3.553 . 0 0 "[ ]" 1 341 1 34 LEU HA 1 35 CYS H 3.000 . 3.500 3.493 3.493 3.493 . 0 0 "[ ]" 1 342 1 35 CYS HB2 1 36 SER H 4.000 . 5.200 4.095 4.095 4.095 . 0 0 "[ ]" 1 343 1 35 CYS HB3 1 36 SER H 3.000 . 3.500 2.890 2.890 2.890 . 0 0 "[ ]" 1 344 1 36 SER H 1 36 SER QB 2.500 . 3.400 2.822 2.822 2.822 . 0 0 "[ ]" 1 345 1 35 CYS HA 1 36 SER H 2.500 . 2.900 2.246 2.246 2.246 . 0 0 "[ ]" 1 346 1 35 CYS H 1 36 SER H 4.000 . 5.400 4.596 4.596 4.596 . 0 0 "[ ]" 1 347 1 36 SER H 1 37 GLN H 3.000 . 3.700 2.824 2.824 2.824 . 0 0 "[ ]" 1 348 1 37 GLN H 1 37 GLN HB3 4.000 . 5.200 3.466 3.466 3.466 . 0 0 "[ ]" 1 349 1 37 GLN H 1 37 GLN HB2 4.000 . 5.200 3.882 3.882 3.882 . 0 0 "[ ]" 1 350 1 37 GLN H 1 37 GLN HG2 3.000 . 3.500 3.213 3.213 3.213 . 0 0 "[ ]" 1 351 1 37 GLN H 1 37 GLN HG3 2.500 . 2.900 2.379 2.379 2.379 . 0 0 "[ ]" 1 352 1 37 GLN H 1 38 PRO HD2 4.000 . 5.200 4.407 4.407 4.407 . 0 0 "[ ]" 1 353 1 36 SER QB 1 37 GLN H 4.000 . 5.700 3.806 3.806 3.806 . 0 0 "[ ]" 1 354 1 36 SER HA 1 37 GLN H 3.000 . 3.500 3.011 3.011 3.011 . 0 0 "[ ]" 1 355 1 37 GLN H 1 38 PRO HA 4.000 . 5.200 4.391 4.391 4.391 . 0 0 "[ ]" 1 356 1 39 ALA H 1 39 ALA MB 3.000 . 4.000 2.712 2.712 2.712 . 0 0 "[ ]" 1 357 1 38 PRO HB2 1 39 ALA H 4.000 . 5.200 3.440 3.440 3.440 . 0 0 "[ ]" 1 358 1 38 PRO HB3 1 39 ALA H 3.000 . 3.500 2.998 2.998 2.998 . 0 0 "[ ]" 1 359 1 38 PRO HA 1 39 ALA H 2.500 . 2.900 2.301 2.301 2.301 . 0 0 "[ ]" 1 360 1 40 VAL H 1 40 VAL MG1 4.000 . 5.700 3.808 3.808 3.808 . 0 0 "[ ]" 1 361 1 40 VAL H 1 40 VAL MG2 2.500 . 3.400 2.491 2.491 2.491 . 0 0 "[ ]" 1 362 1 40 VAL H 1 41 VAL MG2 4.000 . 5.700 4.712 4.712 4.712 . 0 0 "[ ]" 1 363 1 40 VAL H 1 40 VAL HB 2.500 . 2.900 2.557 2.557 2.557 . 0 0 "[ ]" 1 364 1 39 ALA MB 1 40 VAL H 3.000 . 4.000 3.025 3.025 3.025 . 0 0 "[ ]" 1 365 1 39 ALA HA 1 40 VAL H 2.500 . 2.900 2.165 2.165 2.165 . 0 0 "[ ]" 1 366 1 40 VAL MG1 1 41 VAL H 2.500 . 3.400 2.703 2.703 2.703 . 0 0 "[ ]" 1 367 1 40 VAL MG2 1 41 VAL H 4.000 . 5.700 4.140 4.140 4.140 . 0 0 "[ ]" 1 368 1 41 VAL H 1 41 VAL HB 2.500 . 2.900 2.561 2.561 2.561 . 0 0 "[ ]" 1 369 1 41 VAL H 1 41 VAL MG1 4.000 . 5.700 3.802 3.802 3.802 . 0 0 "[ ]" 1 370 1 41 VAL H 1 41 VAL MG2 2.500 . 3.400 2.237 2.237 2.237 . 0 0 "[ ]" 1 371 1 40 VAL HA 1 41 VAL H 2.500 . 2.900 2.144 2.144 2.144 . 0 0 "[ ]" 1 372 1 41 VAL HB 1 42 PHE H 4.000 . 5.200 3.675 3.675 3.675 . 0 0 "[ ]" 1 373 1 41 VAL MG1 1 42 PHE H 2.500 . 3.400 1.978 1.978 1.978 . 0 0 "[ ]" 1 374 1 41 VAL MG2 1 42 PHE H 4.000 . 5.700 3.852 3.852 3.852 . 0 0 "[ ]" 1 375 1 42 PHE H 1 42 PHE HB2 2.500 . 2.900 2.684 2.684 2.684 . 0 0 "[ ]" 1 376 1 42 PHE H 1 42 PHE HB3 4.000 . 5.200 3.705 3.705 3.705 . 0 0 "[ ]" 1 377 1 41 VAL HA 1 42 PHE H 2.500 . 2.900 2.326 2.326 2.326 . 0 0 "[ ]" 1 378 1 43 GLN H 1 43 GLN QB 2.500 . 3.400 2.159 2.159 2.159 . 0 0 "[ ]" 1 379 1 43 GLN H 1 43 GLN HG2 4.000 . 5.200 3.730 3.730 3.730 . 0 0 "[ ]" 1 380 1 42 PHE HB2 1 43 GLN H 4.000 . 5.200 4.597 4.597 4.597 . 0 0 "[ ]" 1 381 1 42 PHE HB3 1 43 GLN H 4.000 . 5.200 3.962 3.962 3.962 . 0 0 "[ ]" 1 382 1 42 PHE HA 1 43 GLN H 2.500 . 2.900 2.211 2.211 2.211 . 0 0 "[ ]" 1 383 1 44 THR H 1 44 THR HG1 2.500 . 3.400 2.909 2.909 2.909 . 0 0 "[ ]" 1 384 1 43 GLN QB 1 44 THR H 4.000 . 5.700 3.375 3.375 3.375 . 0 0 "[ ]" 1 385 1 43 GLN HG2 1 44 THR H 4.000 . 5.200 3.834 3.834 3.834 . 0 0 "[ ]" 1 386 1 43 GLN HA 1 44 THR H 2.500 . 2.900 2.142 2.142 2.142 . 0 0 "[ ]" 1 387 1 44 THR HG1 1 45 LYS H 4.000 . 5.700 2.577 2.577 2.577 . 0 0 "[ ]" 1 388 1 45 LYS H 1 45 LYS HG2 3.000 . 3.500 3.473 3.473 3.473 . 0 0 "[ ]" 1 389 1 45 LYS H 1 45 LYS HG3 2.500 . 2.900 2.539 2.539 2.539 . 0 0 "[ ]" 1 390 1 45 LYS H 1 45 LYS HB2 2.500 . 2.900 2.344 2.344 2.344 . 0 0 "[ ]" 1 391 1 45 LYS H 1 45 LYS HB3 4.000 . 5.200 3.563 3.563 3.563 . 0 0 "[ ]" 1 392 1 44 THR HA 1 45 LYS H 2.500 . 2.900 2.378 2.378 2.378 . 0 0 "[ ]" 1 393 1 45 LYS H 1 46 ARG H 2.500 . 3.100 2.983 2.983 2.983 . 0 0 "[ ]" 1 394 1 45 LYS HB2 1 46 ARG H 2.500 . 2.900 2.226 2.226 2.226 . 0 0 "[ ]" 1 395 1 46 ARG H 1 46 ARG HB3 4.000 . 5.200 3.617 3.617 3.617 . 0 0 "[ ]" 1 396 1 45 LYS HB3 1 46 ARG H 3.000 . 3.500 2.926 2.926 2.926 . 0 0 "[ ]" 1 397 1 46 ARG H 1 46 ARG HB2 2.500 . 2.900 2.398 2.398 2.398 . 0 0 "[ ]" 1 398 1 45 LYS HA 1 46 ARG H 4.000 . 5.200 3.570 3.570 3.570 . 0 0 "[ ]" 1 399 1 46 ARG H 1 47 SER H 2.500 . 3.100 2.279 2.279 2.279 . 0 0 "[ ]" 1 400 1 46 ARG HB3 1 47 SER H 4.000 . 5.200 3.694 3.694 3.694 . 0 0 "[ ]" 1 401 1 46 ARG HG3 1 47 SER H 4.000 . 5.200 4.623 4.623 4.623 . 0 0 "[ ]" 1 402 1 47 SER H 1 47 SER QB 2.500 . 3.400 2.161 2.161 2.161 . 0 0 "[ ]" 1 403 1 46 ARG HA 1 47 SER H 4.000 . 5.200 3.514 3.514 3.514 . 0 0 "[ ]" 1 404 1 47 SER H 1 48 LYS H 4.000 . 5.400 4.590 4.590 4.590 . 0 0 "[ ]" 1 405 1 48 LYS H 1 48 LYS HG2 4.000 . 5.200 3.733 3.733 3.733 . 0 0 "[ ]" 1 406 1 48 LYS H 1 48 LYS HG3 2.500 . 2.900 2.258 2.258 2.258 . 0 0 "[ ]" 1 407 1 48 LYS H 1 48 LYS QD 2.500 . 3.400 2.649 2.649 2.649 . 0 0 "[ ]" 1 408 1 48 LYS H 1 48 LYS HB3 4.000 . 5.200 3.620 3.620 3.620 . 0 0 "[ ]" 1 409 1 48 LYS H 1 48 LYS HB2 2.500 . 2.900 2.636 2.636 2.636 . 0 0 "[ ]" 1 410 1 47 SER QB 1 48 LYS H 2.500 . 3.400 2.454 2.454 2.454 . 0 0 "[ ]" 1 411 1 47 SER HA 1 48 LYS H 2.500 . 2.900 2.420 2.420 2.420 . 0 0 "[ ]" 1 412 1 48 LYS HG2 1 49 GLN H 4.000 . 5.200 4.153 4.153 4.153 . 0 0 "[ ]" 1 413 1 49 GLN H 1 49 GLN QB 2.500 . 3.400 2.249 2.249 2.249 . 0 0 "[ ]" 1 414 1 48 LYS HB3 1 49 GLN H 2.500 . 2.900 1.965 1.965 1.965 . 0 0 "[ ]" 1 415 1 49 GLN H 1 49 GLN HG3 2.500 . 2.900 2.670 2.670 2.670 . 0 0 "[ ]" 1 416 1 49 GLN H 1 49 GLN HG2 4.000 . 5.200 3.967 3.967 3.967 . 0 0 "[ ]" 1 417 1 48 LYS HA 1 49 GLN H 3.000 . 3.500 2.785 2.785 2.785 . 0 0 "[ ]" 1 418 1 50 VAL H 1 50 VAL MG2 3.000 . 4.000 2.741 2.741 2.741 . 0 0 "[ ]" 1 419 1 50 VAL H 1 50 VAL MG1 4.000 . 5.700 3.887 3.887 3.887 . 0 0 "[ ]" 1 420 1 49 GLN QB 1 50 VAL H 2.500 . 3.400 2.794 2.794 2.794 . 0 0 "[ ]" 1 421 1 50 VAL H 1 50 VAL HB 3.000 . 3.500 2.723 2.723 2.723 . 0 0 "[ ]" 1 422 1 49 GLN HA 1 50 VAL H 2.500 . 2.900 2.262 2.262 2.262 . 0 0 "[ ]" 1 423 1 50 VAL MG2 1 51 CYS H 4.000 . 5.700 4.199 4.199 4.199 . 0 0 "[ ]" 1 424 1 50 VAL MG1 1 51 CYS H 3.000 . 4.000 3.083 3.083 3.083 . 0 0 "[ ]" 1 425 1 51 CYS H 1 51 CYS HB3 4.000 . 5.200 3.566 3.566 3.566 . 0 0 "[ ]" 1 426 1 51 CYS H 1 51 CYS HB2 2.500 . 2.900 2.297 2.297 2.297 . 0 0 "[ ]" 1 427 1 50 VAL HA 1 51 CYS H 2.500 . 2.900 2.156 2.156 2.156 . 0 0 "[ ]" 1 428 1 52 ALA H 1 52 ALA MB 3.000 . 4.000 2.559 2.559 2.559 . 0 0 "[ ]" 1 429 1 51 CYS HA 1 52 ALA H 2.500 . 2.900 2.209 2.209 2.209 . 0 0 "[ ]" 1 430 1 52 ALA MB 1 53 ASP H 3.000 . 4.000 2.996 2.996 2.996 . 0 0 "[ ]" 1 431 1 53 ASP H 1 53 ASP HB3 4.000 . 5.200 3.574 3.574 3.574 . 0 0 "[ ]" 1 432 1 53 ASP H 1 53 ASP HB2 2.500 . 2.900 2.384 2.384 2.384 . 0 0 "[ ]" 1 433 1 52 ALA HA 1 53 ASP H 2.500 . 2.900 2.181 2.181 2.181 . 0 0 "[ ]" 1 434 1 56 GLU H 1 56 GLU HG2 3.000 . 3.500 3.015 3.015 3.015 . 0 0 "[ ]" 1 435 1 56 GLU H 1 56 GLU HG3 2.500 . 2.900 2.080 2.080 2.080 . 0 0 "[ ]" 1 436 1 55 SER QB 1 56 GLU H 3.000 . 4.000 2.687 2.687 2.687 . 0 0 "[ ]" 1 437 1 56 GLU HB3 1 57 SER H 2.500 . 2.900 2.449 2.449 2.449 . 0 0 "[ ]" 1 438 1 56 GLU HG2 1 57 SER H 4.000 . 5.200 4.244 4.244 4.244 . 0 0 "[ ]" 1 439 1 57 SER H 1 57 SER QB 2.500 . 3.400 2.330 2.330 2.330 . 0 0 "[ ]" 1 440 1 56 GLU HA 1 57 SER H 2.500 . 2.900 2.414 2.414 2.414 . 0 0 "[ ]" 1 441 1 56 GLU H 1 57 SER H 4.000 . 5.400 4.636 4.636 4.636 . 0 0 "[ ]" 1 442 1 57 SER H 1 58 TRP H 2.500 . 3.100 2.347 2.347 2.347 . 0 0 "[ ]" 1 443 1 58 TRP H 1 58 TRP QB 2.500 . 3.400 2.320 2.320 2.320 . 0 0 "[ ]" 1 444 1 57 SER QB 1 58 TRP H 3.000 . 4.000 2.623 2.623 2.623 . 0 0 "[ ]" 1 445 1 58 TRP H 1 58 TRP HD1 2.500 . 2.900 2.166 2.166 2.166 . 0 0 "[ ]" 1 446 1 59 VAL MG2 1 60 GLN H 4.000 . 5.700 3.614 3.614 3.614 . 0 0 "[ ]" 1 447 1 59 VAL MG1 1 60 GLN H 4.000 . 5.700 3.287 3.287 3.287 . 0 0 "[ ]" 1 448 1 59 VAL HB 1 60 GLN H 2.500 . 2.900 2.255 2.255 2.255 . 0 0 "[ ]" 1 449 1 60 GLN H 1 60 GLN QB 2.500 . 3.400 2.189 2.189 2.189 . 0 0 "[ ]" 1 450 1 60 GLN H 1 60 GLN HG2 4.000 . 5.200 4.464 4.464 4.464 . 0 0 "[ ]" 1 451 1 60 GLN H 1 61 GLU QB 4.000 . 5.700 4.457 4.457 4.457 . 0 0 "[ ]" 1 452 1 60 GLN H 1 60 GLN HG3 4.000 . 5.200 4.278 4.278 4.278 . 0 0 "[ ]" 1 453 1 59 VAL H 1 60 GLN H 2.500 . 3.100 2.798 2.798 2.798 . 0 0 "[ ]" 1 454 1 60 GLN QB 1 61 GLU H 3.000 . 4.000 2.791 2.791 2.791 . 0 0 "[ ]" 1 455 1 60 GLN HG2 1 61 GLU H 4.000 . 5.200 4.419 4.419 4.419 . 0 0 "[ ]" 1 456 1 61 GLU H 1 61 GLU QB 2.500 . 3.400 2.182 2.182 2.182 . 0 0 "[ ]" 1 457 1 61 GLU H 1 61 GLU HG3 3.000 . 3.500 2.836 2.836 2.836 . 0 0 "[ ]" 1 458 1 60 GLN H 1 61 GLU H 2.500 . 3.100 2.658 2.658 2.658 . 0 0 "[ ]" 1 459 1 61 GLU H 1 62 TYR H 2.500 . 3.100 2.823 2.823 2.823 . 0 0 "[ ]" 1 460 1 61 GLU QB 1 62 TYR H 3.000 . 4.000 2.438 2.438 2.438 . 0 0 "[ ]" 1 461 1 62 TYR H 1 62 TYR HB3 4.000 . 5.200 3.587 3.587 3.587 . 0 0 "[ ]" 1 462 1 62 TYR H 1 62 TYR HB2 2.500 . 2.900 2.441 2.441 2.441 . 0 0 "[ ]" 1 463 1 61 GLU HA 1 62 TYR H 4.000 . 5.200 3.566 3.566 3.566 . 0 0 "[ ]" 1 464 1 63 VAL H 1 63 VAL MG2 2.500 . 3.400 1.955 1.955 1.955 . 0 0 "[ ]" 1 465 1 63 VAL H 1 63 VAL MG1 4.000 . 5.700 3.762 3.762 3.762 . 0 0 "[ ]" 1 466 1 63 VAL H 1 63 VAL HB 2.500 . 2.900 2.653 2.653 2.653 . 0 0 "[ ]" 1 467 1 62 TYR HB3 1 63 VAL H 4.000 . 5.200 3.672 3.672 3.672 . 0 0 "[ ]" 1 468 1 62 TYR HB2 1 63 VAL H 2.500 . 2.900 2.707 2.707 2.707 . 0 0 "[ ]" 1 469 1 62 TYR HA 1 63 VAL H 4.000 . 5.200 3.524 3.524 3.524 . 0 0 "[ ]" 1 470 1 63 VAL MG2 1 64 TYR H 4.000 . 5.700 3.821 3.821 3.821 . 0 0 "[ ]" 1 471 1 63 VAL MG1 1 64 TYR H 4.000 . 5.700 3.790 3.790 3.790 . 0 0 "[ ]" 1 472 1 63 VAL HB 1 64 TYR H 2.500 . 2.900 2.850 2.850 2.850 . 0 0 "[ ]" 1 473 1 64 TYR H 1 64 TYR HB3 3.000 . 3.500 2.875 2.875 2.875 . 0 0 "[ ]" 1 474 1 64 TYR H 1 65 ASP HB2 4.000 . 5.200 4.395 4.395 4.395 . 0 0 "[ ]" 1 475 1 64 TYR H 1 64 TYR HB2 2.500 . 2.900 2.353 2.353 2.353 . 0 0 "[ ]" 1 476 1 63 VAL H 1 64 TYR H 2.500 . 3.100 2.665 2.665 2.665 . 0 0 "[ ]" 1 477 1 64 TYR H 1 65 ASP H 2.500 . 3.100 2.330 2.330 2.330 . 0 0 "[ ]" 1 478 1 65 ASP H 1 66 LEU HG 4.000 . 5.200 4.542 4.542 4.542 . 0 0 "[ ]" 1 479 1 65 ASP H 1 65 ASP HB3 4.000 . 5.200 3.577 3.577 3.577 . 0 0 "[ ]" 1 480 1 64 TYR HB3 1 65 ASP H 2.500 . 2.900 2.774 2.774 2.774 . 0 0 "[ ]" 1 481 1 65 ASP H 1 65 ASP HB2 2.500 . 2.900 2.378 2.378 2.378 . 0 0 "[ ]" 1 482 1 65 ASP H 1 66 LEU H 2.500 . 3.100 2.602 2.602 2.602 . 0 0 "[ ]" 1 483 1 66 LEU H 1 66 LEU MD2 4.000 . 5.700 3.709 3.709 3.709 . 0 0 "[ ]" 1 484 1 66 LEU H 1 66 LEU MD1 4.000 . 5.700 3.505 3.505 3.505 . 0 0 "[ ]" 1 485 1 66 LEU H 1 66 LEU HB3 4.000 . 5.200 3.565 3.565 3.565 . 0 0 "[ ]" 1 486 1 66 LEU H 1 66 LEU HG 2.500 . 2.900 2.489 2.489 2.489 . 0 0 "[ ]" 1 487 1 66 LEU H 1 66 LEU HB2 2.500 . 2.900 2.360 2.360 2.360 . 0 0 "[ ]" 1 488 1 65 ASP HB3 1 66 LEU H 4.000 . 5.200 3.710 3.710 3.710 . 0 0 "[ ]" 1 489 1 65 ASP HB2 1 66 LEU H 3.000 . 3.500 2.846 2.846 2.846 . 0 0 "[ ]" 1 490 1 66 LEU H 1 67 GLU H 2.500 . 3.100 2.709 2.709 2.709 . 0 0 "[ ]" 1 491 1 66 LEU MD2 1 67 GLU H 4.000 . 5.700 4.716 4.716 4.716 . 0 0 "[ ]" 1 492 1 67 GLU H 1 67 GLU HB3 4.000 . 5.200 3.581 3.581 3.581 . 0 0 "[ ]" 1 493 1 67 GLU H 1 67 GLU HB2 3.000 . 3.500 2.379 2.379 2.379 . 0 0 "[ ]" 1 494 1 67 GLU H 1 67 GLU HG3 2.500 . 2.900 2.599 2.599 2.599 . 0 0 "[ ]" 1 495 1 67 GLU H 1 68 LEU H 2.500 . 3.100 2.504 2.504 2.504 . 0 0 "[ ]" 1 496 1 68 LEU H 1 68 LEU MD1 4.000 . 5.700 3.491 3.491 3.491 . 0 0 "[ ]" 1 497 1 68 LEU H 1 68 LEU MD2 4.000 . 5.700 3.538 3.538 3.538 . 0 0 "[ ]" 1 498 1 68 LEU H 1 68 LEU QB 2.500 . 3.400 2.461 2.461 2.461 . 0 0 "[ ]" 1 499 1 68 LEU H 1 68 LEU HG 2.500 . 2.900 2.307 2.307 2.307 . 0 0 "[ ]" 1 500 1 67 GLU HA 1 68 LEU H 4.000 . 5.200 3.493 3.493 3.493 . 0 0 "[ ]" 1 501 1 9 THR H 1 9 THR HG1 3.000 . 4.000 2.560 2.560 2.560 . 0 0 "[ ]" 1 502 1 8 PRO HB2 1 9 THR H 2.500 . 2.900 2.898 2.898 2.898 . 0 0 "[ ]" 1 503 1 9 THR H 1 9 THR HB 3.000 . 3.500 3.465 3.465 3.465 . 0 0 "[ ]" 1 504 1 8 PRO HA 1 9 THR H 2.500 . 2.900 2.291 2.291 2.291 . 0 0 "[ ]" 1 505 1 54 PRO HB2 1 55 SER H 3.000 . 3.500 3.024 3.024 3.024 . 0 0 "[ ]" 1 506 1 54 PRO HD3 1 55 SER H 4.000 . 5.200 3.939 3.939 3.939 . 0 0 "[ ]" 1 507 1 55 SER H 1 55 SER QB 2.500 . 3.400 2.392 2.392 2.392 . 0 0 "[ ]" 1 508 1 54 PRO HA 1 55 SER H 4.000 . 5.200 3.483 3.483 3.483 . 0 0 "[ ]" 1 509 1 54 PRO HD2 1 55 SER H 2.500 . 2.900 2.794 2.794 2.794 . 0 0 "[ ]" 1 510 1 58 TRP H 1 59 VAL H 2.500 . 3.100 2.801 2.801 2.801 . 0 0 "[ ]" 1 511 1 10 ALA MB 1 11 CYS H 4.000 . 5.700 3.642 3.642 3.642 . 0 0 "[ ]" 1 512 1 18 ARG H 1 18 ARG HB3 4.000 . 5.200 3.827 3.827 3.827 . 0 0 "[ ]" 1 513 1 19 LYS H 1 19 LYS HB2 3.000 . 3.500 2.912 2.912 2.912 . 0 0 "[ ]" 1 514 1 19 LYS H 1 19 LYS HB3 2.500 . 2.900 2.570 2.570 2.570 . 0 0 "[ ]" 1 515 1 18 ARG HB2 1 19 LYS H 3.000 . 3.500 3.422 3.422 3.422 . 0 0 "[ ]" 1 516 1 18 ARG QG 1 19 LYS H 4.000 . 5.700 3.607 3.607 3.607 . 0 0 "[ ]" 1 517 1 18 ARG HB3 1 19 LYS H 2.500 . 2.900 1.999 1.999 1.999 . 0 0 "[ ]" 1 518 1 24 PHE H 1 25 VAL HB 4.000 . 5.200 4.642 4.642 4.642 . 0 0 "[ ]" 1 519 1 26 VAL HB 1 27 ASP H 2.500 . 2.900 2.072 2.072 2.072 . 0 0 "[ ]" 1 520 1 56 GLU H 1 56 GLU HB2 2.500 . 2.900 2.612 2.612 2.612 . 0 0 "[ ]" 1 521 1 56 GLU H 1 56 GLU HB3 4.000 . 5.200 3.588 3.588 3.588 . 0 0 "[ ]" 1 522 1 55 SER HA 1 56 GLU H 4.000 . 5.200 3.521 3.521 3.521 . 0 0 "[ ]" 1 523 1 66 LEU HA 1 67 GLU H 4.000 . 5.200 3.536 3.536 3.536 . 0 0 "[ ]" 1 524 1 19 LYS HA 1 20 LEU H 2.500 . 2.900 2.225 2.225 2.225 . 0 0 "[ ]" 1 525 1 15 TYR H 1 15 TYR QD 2.500 . 3.400 2.681 2.681 2.681 . 0 0 "[ ]" 1 526 1 28 TYR H 1 28 TYR QD 2.500 . 3.400 2.639 2.639 2.639 . 0 0 "[ ]" 1 527 1 28 TYR QD 1 29 TYR H 3.000 . 4.000 3.158 3.158 3.158 . 0 0 "[ ]" 1 528 1 29 TYR H 1 29 TYR QD 4.000 . 5.700 4.278 4.278 4.278 . 0 0 "[ ]" 1 529 1 29 TYR QD 1 30 GLU H 2.500 . 3.400 3.400 3.400 3.400 0.000 1 0 "[ ]" 1 530 1 42 PHE H 1 42 PHE QD 4.000 . 5.700 4.007 4.007 4.007 . 0 0 "[ ]" 1 531 1 42 PHE QD 1 43 GLN H 4.000 . 5.700 3.837 3.837 3.837 . 0 0 "[ ]" 1 532 1 62 TYR H 1 62 TYR QD 3.000 . 4.000 3.242 3.242 3.242 . 0 0 "[ ]" 1 533 1 62 TYR QD 1 63 VAL H 4.000 . 5.700 4.454 4.454 4.454 . 0 0 "[ ]" 1 534 1 15 TYR HA 1 15 TYR QD 4.000 . 5.500 2.799 2.799 2.799 . 0 0 "[ ]" 1 535 1 15 TYR HB3 1 15 TYR QD 2.500 . 3.200 2.489 2.489 2.489 . 0 0 "[ ]" 1 536 1 15 TYR HB2 1 15 TYR QD 2.500 . 3.200 2.326 2.326 2.326 . 0 0 "[ ]" 1 537 1 28 TYR HB3 1 28 TYR QD 2.500 . 3.200 2.414 2.414 2.414 . 0 0 "[ ]" 1 538 1 28 TYR HB2 1 28 TYR QD 2.500 . 3.200 2.381 2.381 2.381 . 0 0 "[ ]" 1 539 1 28 TYR QD 1 29 TYR HA 3.000 . 3.800 3.361 3.361 3.361 . 0 0 "[ ]" 1 540 1 29 TYR HA 1 29 TYR QD 3.000 . 3.800 2.012 2.012 2.012 . 0 0 "[ ]" 1 541 1 28 TYR QD 1 29 TYR QB 4.000 . 6.000 4.773 4.773 4.773 . 0 0 "[ ]" 1 542 1 29 TYR QB 1 29 TYR QD 2.500 . 3.700 2.192 2.192 2.192 . 0 0 "[ ]" 1 543 1 42 PHE HA 1 42 PHE QD 2.500 . 3.200 2.335 2.335 2.335 . 0 0 "[ ]" 1 544 1 42 PHE HB3 1 42 PHE QD 2.500 . 3.200 2.625 2.625 2.625 . 0 0 "[ ]" 1 545 1 62 TYR HA 1 62 TYR QD 2.500 . 3.200 1.999 1.999 1.999 . 0 0 "[ ]" 1 546 1 62 TYR HB2 1 62 TYR QD 2.500 . 3.200 2.317 2.317 2.317 . 0 0 "[ ]" 1 547 1 62 TYR HB3 1 62 TYR QD 3.000 . 3.800 2.750 2.750 2.750 . 0 0 "[ ]" 1 548 1 62 TYR QD 1 63 VAL MG2 4.000 . 6.000 4.625 4.625 4.625 . 0 0 "[ ]" 1 549 1 64 TYR HB3 1 64 TYR QD 2.500 . 3.200 2.643 2.643 2.643 . 0 0 "[ ]" 1 550 1 64 TYR HB2 1 64 TYR QD 2.500 . 3.200 2.278 2.278 2.278 . 0 0 "[ ]" 1 551 1 9 THR HG1 1 34 LEU QB 4.000 . 6.000 2.700 2.700 2.700 . 0 0 "[ ]" 1 552 1 10 ALA MB 1 32 SER HA 4.000 . 5.500 3.361 3.361 3.361 . 0 0 "[ ]" 1 553 1 12 CYS HB2 1 39 ALA MB 4.000 . 5.500 2.864 2.864 2.864 . 0 0 "[ ]" 1 554 1 12 CYS HB3 1 39 ALA MB 4.000 . 5.500 3.269 3.269 3.269 . 0 0 "[ ]" 1 555 1 12 CYS HB3 1 15 TYR HA 4.000 . 5.000 4.762 4.762 4.762 . 0 0 "[ ]" 1 556 1 15 TYR HA 1 51 CYS HB3 2.500 . 2.700 2.701 2.701 2.701 0.001 1 0 "[ ]" 1 557 1 15 TYR HB3 1 51 CYS HA 4.000 . 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 1 558 1 15 TYR HB3 1 52 ALA HA 2.500 . 2.700 2.429 2.429 2.429 . 0 0 "[ ]" 1 559 1 15 TYR HB2 1 51 CYS HB3 4.000 . 5.000 4.934 4.934 4.934 . 0 0 "[ ]" 1 560 1 16 THR HB 1 50 VAL MG1 2.500 . 3.200 2.127 2.127 2.127 . 0 0 "[ ]" 1 561 1 16 THR HG1 1 18 ARG HB2 4.000 . 5.500 2.706 2.706 2.706 . 0 0 "[ ]" 1 562 1 16 THR HG1 1 50 VAL MG1 4.000 . 6.000 2.045 2.045 2.045 . 0 0 "[ ]" 1 563 1 19 LYS QE 1 21 PRO HD3 4.000 . 5.500 3.535 3.535 3.535 . 0 0 "[ ]" 1 564 1 21 PRO HB3 1 24 PHE QB 4.000 . 5.500 4.339 4.339 4.339 . 0 0 "[ ]" 1 565 1 21 PRO HB2 1 24 PHE QB 2.500 . 3.200 2.658 2.658 2.658 . 0 0 "[ ]" 1 566 1 21 PRO HG3 1 24 PHE QB 4.000 . 5.500 4.831 4.831 4.831 . 0 0 "[ ]" 1 567 1 21 PRO HG2 1 24 PHE QB 4.000 . 5.500 3.673 3.673 3.673 . 0 0 "[ ]" 1 568 1 21 PRO HD2 1 24 PHE QB 3.000 . 3.800 2.935 2.935 2.935 . 0 0 "[ ]" 1 569 1 22 ARG QB 1 65 ASP HB3 4.000 . 5.500 4.288 4.288 4.288 . 0 0 "[ ]" 1 570 1 22 ARG QB 1 62 TYR HB2 4.000 . 5.500 4.538 4.538 4.538 . 0 0 "[ ]" 1 571 1 22 ARG HD2 1 65 ASP HB3 4.000 . 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1 572 1 22 ARG HD2 1 65 ASP HB2 4.000 . 5.000 4.599 4.599 4.599 . 0 0 "[ ]" 1 573 1 22 ARG HD2 1 66 LEU HA 4.000 . 5.000 4.747 4.747 4.747 . 0 0 "[ ]" 1 574 1 22 ARG HD3 1 65 ASP HB2 4.000 . 5.000 2.971 2.971 2.971 . 0 0 "[ ]" 1 575 1 24 PHE HA 1 45 LYS HG3 4.000 . 5.000 3.925 3.925 3.925 . 0 0 "[ ]" 1 576 1 21 PRO HB2 1 24 PHE HA 4.000 . 5.000 4.947 4.947 4.947 . 0 0 "[ ]" 1 577 1 24 PHE HA 1 45 LYS QD 4.000 . 5.500 4.212 4.212 4.212 . 0 0 "[ ]" 1 578 1 15 TYR HB2 1 52 ALA HA 4.000 . 5.000 3.934 3.934 3.934 . 0 0 "[ ]" 1 579 1 25 VAL HA 1 44 THR HA 2.500 . 2.700 2.542 2.542 2.542 . 0 0 "[ ]" 1 580 1 25 VAL MG1 1 43 GLN QB 4.000 . 6.000 3.975 3.975 3.975 . 0 0 "[ ]" 1 581 1 25 VAL MG1 1 28 TYR HB3 4.000 . 5.500 4.172 4.172 4.172 . 0 0 "[ ]" 1 582 1 25 VAL MG1 1 42 PHE HB2 4.000 . 5.500 3.816 3.816 3.816 . 0 0 "[ ]" 1 583 1 25 VAL MG1 1 42 PHE HB3 2.500 . 3.200 2.271 2.271 2.271 . 0 0 "[ ]" 1 584 1 27 ASP HA 1 66 LEU MD2 4.000 . 5.500 3.927 3.927 3.927 . 0 0 "[ ]" 1 585 1 25 VAL MG1 1 27 ASP HA 4.000 . 5.500 3.643 3.643 3.643 . 0 0 "[ ]" 1 586 1 27 ASP HA 1 66 LEU MD1 4.000 . 5.500 3.854 3.854 3.854 . 0 0 "[ ]" 1 587 1 28 TYR HA 1 40 VAL MG1 4.000 . 5.500 4.641 4.641 4.641 . 0 0 "[ ]" 1 588 1 28 TYR HA 1 43 GLN HG3 4.000 . 5.000 4.726 4.726 4.726 . 0 0 "[ ]" 1 589 1 28 TYR HA 1 42 PHE HB2 4.000 . 5.000 4.998 4.998 4.998 . 0 0 "[ ]" 1 590 1 28 TYR HA 1 42 PHE HA 2.500 . 2.700 2.088 2.088 2.088 . 0 0 "[ ]" 1 591 1 28 TYR HB3 1 40 VAL MG1 4.000 . 5.500 3.909 3.909 3.909 . 0 0 "[ ]" 1 592 1 28 TYR HB2 1 40 VAL MG1 3.000 . 3.800 3.018 3.018 3.018 . 0 0 "[ ]" 1 593 1 30 GLU HA 1 40 VAL MG2 4.000 . 5.500 4.333 4.333 4.333 . 0 0 "[ ]" 1 594 1 30 GLU HA 1 41 VAL HB 4.000 . 5.000 4.610 4.610 4.610 . 0 0 "[ ]" 1 595 1 30 GLU HA 1 41 VAL MG2 4.000 . 5.500 3.725 3.725 3.725 . 0 0 "[ ]" 1 596 1 30 GLU HA 1 40 VAL HA 3.000 . 3.300 3.206 3.206 3.206 . 0 0 "[ ]" 1 597 1 31 THR HB 1 38 PRO HA 4.000 . 5.000 4.352 4.352 4.352 . 0 0 "[ ]" 1 598 1 31 THR HG1 1 39 ALA MB 4.000 . 6.000 1.965 1.965 1.965 . 0 0 "[ ]" 1 599 1 31 THR HG1 1 38 PRO HA 3.000 . 3.800 2.532 2.532 2.532 . 0 0 "[ ]" 1 600 1 10 ALA HA 1 32 SER HB2 4.000 . 5.000 4.726 4.726 4.726 . 0 0 "[ ]" 1 601 1 9 THR HB 1 34 LEU QB 4.000 . 5.500 4.254 4.254 4.254 . 0 0 "[ ]" 1 602 1 11 CYS HB3 1 35 CYS HB2 4.000 . 5.000 3.521 3.521 3.521 . 0 0 "[ ]" 1 603 1 35 CYS HB3 1 37 GLN HG3 2.500 . 2.700 2.430 2.430 2.430 . 0 0 "[ ]" 1 604 1 31 THR HG1 1 38 PRO HB3 4.000 . 5.500 3.877 3.877 3.877 . 0 0 "[ ]" 1 605 1 39 ALA HA 1 54 PRO HD2 3.000 . 3.300 3.011 3.011 3.011 . 0 0 "[ ]" 1 606 1 39 ALA HA 1 54 PRO HD3 2.500 . 2.700 2.079 2.079 2.079 . 0 0 "[ ]" 1 607 1 39 ALA MB 1 41 VAL MG2 4.000 . 6.000 3.457 3.457 3.457 . 0 0 "[ ]" 1 608 1 39 ALA MB 1 51 CYS HA 4.000 . 5.500 4.011 4.011 4.011 . 0 0 "[ ]" 1 609 1 40 VAL HB 1 59 VAL MG1 2.500 . 3.200 2.296 2.296 2.296 . 0 0 "[ ]" 1 610 1 40 VAL MG1 1 59 VAL MG1 3.000 . 4.300 2.437 2.437 2.437 . 0 0 "[ ]" 1 611 1 40 VAL MG1 1 63 VAL MG2 3.000 . 4.300 2.770 2.770 2.770 . 0 0 "[ ]" 1 612 1 40 VAL MG1 1 63 VAL MG1 4.000 . 6.000 3.908 3.908 3.908 . 0 0 "[ ]" 1 613 1 40 VAL MG1 1 42 PHE HB2 4.000 . 5.500 4.850 4.850 4.850 . 0 0 "[ ]" 1 614 1 40 VAL MG2 1 59 VAL MG1 2.500 . 3.700 2.306 2.306 2.306 . 0 0 "[ ]" 1 615 1 40 VAL MG2 1 54 PRO HG3 2.500 . 3.200 1.947 1.947 1.947 . 0 0 "[ ]" 1 616 1 40 VAL MG2 1 59 VAL HB 4.000 . 5.500 4.190 4.190 4.190 . 0 0 "[ ]" 1 617 1 40 VAL MG2 1 54 PRO HB2 4.000 . 5.500 3.631 3.631 3.631 . 0 0 "[ ]" 1 618 1 40 VAL MG2 1 54 PRO HB3 2.500 . 3.200 2.246 2.246 2.246 . 0 0 "[ ]" 1 619 1 40 VAL MG2 1 54 PRO HA 3.000 . 3.800 2.540 2.540 2.540 . 0 0 "[ ]" 1 620 1 41 VAL HA 1 51 CYS HA 2.500 . 2.700 2.197 2.197 2.197 . 0 0 "[ ]" 1 621 1 41 VAL HB 1 49 GLN QB 4.000 . 5.500 4.415 4.415 4.415 . 0 0 "[ ]" 1 622 1 41 VAL MG1 1 49 GLN QB 2.500 . 3.700 1.880 1.880 1.880 . 0 0 "[ ]" 1 623 1 41 VAL MG1 1 51 CYS HA 4.000 . 5.500 3.382 3.382 3.382 . 0 0 "[ ]" 1 624 1 41 VAL MG2 1 49 GLN QB 4.000 . 6.000 3.521 3.521 3.521 . 0 0 "[ ]" 1 625 1 41 VAL MG2 1 49 GLN HG2 4.000 . 5.500 4.066 4.066 4.066 . 0 0 "[ ]" 1 626 1 31 THR HA 1 41 VAL MG2 4.000 . 5.500 4.363 4.363 4.363 . 0 0 "[ ]" 1 627 1 41 VAL MG2 1 51 CYS HA 3.000 . 3.800 3.033 3.033 3.033 . 0 0 "[ ]" 1 628 1 40 VAL MG1 1 42 PHE HA 4.000 . 5.500 4.592 4.592 4.592 . 0 0 "[ ]" 1 629 1 28 TYR HB3 1 42 PHE HA 4.000 . 5.000 3.342 3.342 3.342 . 0 0 "[ ]" 1 630 1 25 VAL MG2 1 42 PHE HB2 4.000 . 5.500 4.345 4.345 4.345 . 0 0 "[ ]" 1 631 1 25 VAL MG2 1 42 PHE HB3 3.000 . 3.800 3.055 3.055 3.055 . 0 0 "[ ]" 1 632 1 42 PHE HB3 1 50 VAL HB 3.000 . 3.300 2.957 2.957 2.957 . 0 0 "[ ]" 1 633 1 43 GLN HA 1 49 GLN HG2 4.000 . 5.000 3.600 3.600 3.600 . 0 0 "[ ]" 1 634 1 26 VAL MG2 1 43 GLN QB 4.000 . 6.000 3.918 3.918 3.918 . 0 0 "[ ]" 1 635 1 26 VAL HB 1 43 GLN QB 3.000 . 3.800 3.272 3.272 3.272 . 0 0 "[ ]" 1 636 1 43 GLN QB 1 49 GLN HG2 4.000 . 5.500 4.177 4.177 4.177 . 0 0 "[ ]" 1 637 1 43 GLN HG2 1 49 GLN QB 4.000 . 5.500 3.818 3.818 3.818 . 0 0 "[ ]" 1 638 1 26 VAL MG2 1 44 THR HA 3.000 . 3.800 3.568 3.568 3.568 . 0 0 "[ ]" 1 639 1 44 THR HB 1 47 SER HA 4.000 . 5.000 4.146 4.146 4.146 . 0 0 "[ ]" 1 640 1 26 VAL MG2 1 45 LYS HA 2.500 . 3.200 2.080 2.080 2.080 . 0 0 "[ ]" 1 641 1 44 THR HG1 1 47 SER HA 4.000 . 5.500 4.078 4.078 4.078 . 0 0 "[ ]" 1 642 1 56 GLU HB2 1 59 VAL HB 4.000 . 5.000 3.866 3.866 3.866 . 0 0 "[ ]" 1 643 1 53 ASP HB2 1 56 GLU HB2 4.000 . 5.000 4.089 4.089 4.089 . 0 0 "[ ]" 1 644 1 41 VAL MG1 1 49 GLN HA 3.000 . 3.800 2.987 2.987 2.987 . 0 0 "[ ]" 1 645 1 43 GLN HG3 1 49 GLN HA 4.000 . 5.000 3.616 3.616 3.616 . 0 0 "[ ]" 1 646 1 43 GLN HG2 1 49 GLN HA 2.500 . 2.700 2.614 2.614 2.614 . 0 0 "[ ]" 1 647 1 43 GLN HG3 1 49 GLN QB 4.000 . 5.500 4.321 4.321 4.321 . 0 0 "[ ]" 1 648 1 41 VAL MG1 1 49 GLN HG3 4.000 . 5.500 3.355 3.355 3.355 . 0 0 "[ ]" 1 649 1 43 GLN HG3 1 49 GLN HG3 3.000 . 3.300 2.883 2.883 2.883 . 0 0 "[ ]" 1 650 1 43 GLN HG2 1 49 GLN HG3 2.500 . 2.700 1.999 1.999 1.999 . 0 0 "[ ]" 1 651 1 41 VAL HB 1 49 GLN HG2 4.000 . 5.000 4.040 4.040 4.040 . 0 0 "[ ]" 1 652 1 41 VAL MG1 1 49 GLN HG2 2.500 . 3.200 1.980 1.980 1.980 . 0 0 "[ ]" 1 653 1 44 THR HG1 1 50 VAL HB 4.000 . 5.500 4.019 4.019 4.019 . 0 0 "[ ]" 1 654 1 42 PHE HB2 1 50 VAL HB 2.500 . 2.700 2.229 2.229 2.229 . 0 0 "[ ]" 1 655 1 16 THR HB 1 50 VAL HB 4.000 . 5.000 4.962 4.962 4.962 . 0 0 "[ ]" 1 656 1 44 THR HG1 1 50 VAL MG2 2.500 . 3.700 2.171 2.171 2.171 . 0 0 "[ ]" 1 657 1 16 THR HB 1 50 VAL MG2 4.000 . 5.500 4.130 4.130 4.130 . 0 0 "[ ]" 1 658 1 41 VAL HB 1 51 CYS HA 4.000 . 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 1 659 1 15 TYR HA 1 51 CYS HB2 2.500 . 2.700 2.139 2.139 2.139 . 0 0 "[ ]" 1 660 1 52 ALA MB 1 59 VAL MG2 2.500 . 3.700 2.229 2.229 2.229 . 0 0 "[ ]" 1 661 1 40 VAL MG1 1 52 ALA MB 4.000 . 6.000 3.804 3.804 3.804 . 0 0 "[ ]" 1 662 1 52 ALA MB 1 59 VAL MG1 4.000 . 6.000 3.055 3.055 3.055 . 0 0 "[ ]" 1 663 1 39 ALA MB 1 53 ASP HA 4.000 . 5.500 4.180 4.180 4.180 . 0 0 "[ ]" 1 664 1 53 ASP HA 1 56 GLU HG3 4.000 . 5.000 4.595 4.595 4.595 . 0 0 "[ ]" 1 665 1 39 ALA HA 1 53 ASP HA 4.000 . 5.000 3.943 3.943 3.943 . 0 0 "[ ]" 1 666 1 53 ASP HB2 1 56 GLU HG3 2.500 . 2.700 2.143 2.143 2.143 . 0 0 "[ ]" 1 667 1 54 PRO HA 1 59 VAL MG1 2.500 . 3.200 2.452 2.452 2.452 . 0 0 "[ ]" 1 668 1 54 PRO HA 1 56 GLU HB2 4.000 . 5.000 4.774 4.774 4.774 . 0 0 "[ ]" 1 669 1 54 PRO HA 1 59 VAL HB 3.000 . 3.300 3.167 3.167 3.167 . 0 0 "[ ]" 1 670 1 54 PRO HB2 1 59 VAL MG1 4.000 . 5.500 4.862 4.862 4.862 . 0 0 "[ ]" 1 671 1 39 ALA MB 1 54 PRO HD3 3.000 . 3.800 3.227 3.227 3.227 . 0 0 "[ ]" 1 672 1 39 ALA MB 1 54 PRO HD2 4.000 . 5.500 4.006 4.006 4.006 . 0 0 "[ ]" 1 673 1 53 ASP HB2 1 56 GLU HB3 4.000 . 5.000 4.998 4.998 4.998 . 0 0 "[ ]" 1 674 1 53 ASP HB2 1 56 GLU HG2 4.000 . 5.000 3.574 3.574 3.574 . 0 0 "[ ]" 1 675 1 47 SER QB 1 50 VAL MG2 4.000 . 6.000 3.276 3.276 3.276 . 0 0 "[ ]" 1 676 1 58 TRP HA 1 61 GLU QB 2.500 . 3.200 2.303 2.303 2.303 . 0 0 "[ ]" 1 677 1 54 PRO HG3 1 59 VAL MG2 4.000 . 5.500 4.732 4.732 4.732 . 0 0 "[ ]" 1 678 1 56 GLU HB2 1 59 VAL MG2 2.500 . 3.200 1.917 1.917 1.917 . 0 0 "[ ]" 1 679 1 54 PRO HG3 1 59 VAL MG1 4.000 . 5.500 3.912 3.912 3.912 . 0 0 "[ ]" 1 680 1 56 GLU HB2 1 59 VAL MG1 4.000 . 5.500 4.586 4.586 4.586 . 0 0 "[ ]" 1 681 1 60 GLN HA 1 63 VAL MG2 2.500 . 3.200 2.204 2.204 2.204 . 0 0 "[ ]" 1 682 1 60 GLN HA 1 63 VAL MG1 4.000 . 5.500 3.837 3.837 3.837 . 0 0 "[ ]" 1 683 1 60 GLN HA 1 63 VAL HB 2.500 . 2.700 2.538 2.538 2.538 . 0 0 "[ ]" 1 684 1 57 SER HA 1 60 GLN QB 4.000 . 5.500 3.427 3.427 3.427 . 0 0 "[ ]" 1 685 1 61 GLU HA 1 64 TYR HB3 4.000 . 5.000 3.682 3.682 3.682 . 0 0 "[ ]" 1 686 1 61 GLU HA 1 64 TYR HB2 4.000 . 5.000 3.629 3.629 3.629 . 0 0 "[ ]" 1 687 1 62 TYR HA 1 65 ASP HB3 4.000 . 5.000 3.968 3.968 3.968 . 0 0 "[ ]" 1 688 1 62 TYR HA 1 65 ASP HB2 2.500 . 2.700 2.318 2.318 2.318 . 0 0 "[ ]" 1 689 1 63 VAL HA 1 66 LEU HG 4.000 . 5.000 3.760 3.760 3.760 . 0 0 "[ ]" 1 690 1 65 ASP HA 1 68 LEU MD1 2.500 . 3.200 2.216 2.216 2.216 . 0 0 "[ ]" 1 691 1 65 ASP HA 1 68 LEU QB 2.500 . 3.200 2.522 2.522 2.522 . 0 0 "[ ]" 1 692 1 65 ASP HA 1 68 LEU HG 4.000 . 5.000 3.373 3.373 3.373 . 0 0 "[ ]" 1 693 1 22 ARG QB 1 66 LEU HA 4.000 . 5.500 4.502 4.502 4.502 . 0 0 "[ ]" 1 694 1 63 VAL HB 1 66 LEU MD1 4.000 . 5.500 4.982 4.982 4.982 . 0 0 "[ ]" 1 695 1 28 TYR HB3 1 66 LEU MD1 4.000 . 5.500 3.305 3.305 3.305 . 0 0 "[ ]" 1 696 1 62 TYR HB3 1 66 LEU MD1 4.000 . 5.500 3.301 3.301 3.301 . 0 0 "[ ]" 1 697 1 63 VAL HA 1 66 LEU MD1 2.500 . 3.200 2.393 2.393 2.393 . 0 0 "[ ]" 1 698 1 25 VAL HB 1 66 LEU MD2 4.000 . 5.500 3.670 3.670 3.670 . 0 0 "[ ]" 1 699 1 64 TYR HB3 1 68 LEU HG 4.000 . 5.000 4.583 4.583 4.583 . 0 0 "[ ]" 1 700 1 64 TYR HA 1 68 LEU HG 4.000 . 5.000 4.361 4.361 4.361 . 0 0 "[ ]" 1 701 1 9 THR HA 1 34 LEU MD1 4.000 . 5.500 4.583 4.583 4.583 . 0 0 "[ ]" 1 702 1 9 THR HB 1 34 LEU MD1 4.000 . 5.500 3.448 3.448 3.448 . 0 0 "[ ]" 1 703 1 9 THR HB 1 32 SER HB3 4.000 . 5.000 2.943 2.943 2.943 . 0 0 "[ ]" 1 704 1 26 VAL MG1 1 45 LYS HA 4.000 . 5.500 4.406 4.406 4.406 . 0 0 "[ ]" 1 705 1 26 VAL MG2 1 45 LYS HG2 2.500 . 3.200 1.940 1.940 1.940 . 0 0 "[ ]" 1 706 1 64 TYR HA 1 68 LEU MD1 4.000 . 5.500 4.457 4.457 4.457 . 0 0 "[ ]" 1 707 1 10 ALA H 1 32 SER HB3 4.000 . 5.200 3.407 3.407 3.407 . 0 0 "[ ]" 1 708 1 12 CYS HB3 1 14 SER H 4.000 . 5.200 3.661 3.661 3.661 . 0 0 "[ ]" 1 709 1 12 CYS HB2 1 14 SER H 4.000 . 5.200 4.938 4.938 4.938 . 0 0 "[ ]" 1 710 1 12 CYS HA 1 14 SER H 4.000 . 5.200 3.997 3.997 3.997 . 0 0 "[ ]" 1 711 1 16 THR H 1 51 CYS HA 4.000 . 5.200 5.177 5.177 5.177 . 0 0 "[ ]" 1 712 1 16 THR HG1 1 18 ARG H 4.000 . 5.700 1.939 1.939 1.939 . 0 0 "[ ]" 1 713 1 16 THR HA 1 18 ARG H 4.000 . 5.200 3.939 3.939 3.939 . 0 0 "[ ]" 1 714 1 16 THR HB 1 18 ARG H 4.000 . 5.200 4.504 4.504 4.504 . 0 0 "[ ]" 1 715 1 21 PRO HB2 1 23 ASN H 3.000 . 3.500 3.128 3.128 3.128 . 0 0 "[ ]" 1 716 1 21 PRO HB2 1 24 PHE H 2.500 . 2.900 2.645 2.645 2.645 . 0 0 "[ ]" 1 717 1 22 ARG QB 1 24 PHE H 4.000 . 5.700 4.803 4.803 4.803 . 0 0 "[ ]" 1 718 1 22 ARG H 1 24 PHE H 4.000 . 5.400 4.153 4.153 4.153 . 0 0 "[ ]" 1 719 1 23 ASN HA 1 25 VAL H 4.000 . 5.200 3.599 3.599 3.599 . 0 0 "[ ]" 1 720 1 26 VAL H 1 45 LYS HA 4.000 . 5.200 4.580 4.580 4.580 . 0 0 "[ ]" 1 721 1 26 VAL H 1 44 THR HA 3.000 . 3.500 2.958 2.958 2.958 . 0 0 "[ ]" 1 722 1 25 VAL MG1 1 27 ASP H 3.000 . 4.000 2.932 2.932 2.932 . 0 0 "[ ]" 1 723 1 25 VAL HA 1 27 ASP H 4.000 . 5.200 4.641 4.641 4.641 . 0 0 "[ ]" 1 724 1 27 ASP H 1 43 GLN H 4.000 . 5.400 3.912 3.912 3.912 . 0 0 "[ ]" 1 725 1 28 TYR H 1 66 LEU MD1 4.000 . 5.700 4.271 4.271 4.271 . 0 0 "[ ]" 1 726 1 29 TYR H 1 40 VAL MG1 4.000 . 5.700 3.501 3.501 3.501 . 0 0 "[ ]" 1 727 1 29 TYR H 1 41 VAL HB 3.000 . 3.500 2.719 2.719 2.719 . 0 0 "[ ]" 1 728 1 29 TYR H 1 41 VAL MG1 4.000 . 5.700 3.727 3.727 3.727 . 0 0 "[ ]" 1 729 1 29 TYR H 1 41 VAL MG2 4.000 . 5.700 4.117 4.117 4.117 . 0 0 "[ ]" 1 730 1 29 TYR H 1 41 VAL H 3.000 . 3.700 3.123 3.123 3.123 . 0 0 "[ ]" 1 731 1 31 THR H 1 40 VAL MG2 4.000 . 5.700 5.032 5.032 5.032 . 0 0 "[ ]" 1 732 1 31 THR H 1 41 VAL MG2 4.000 . 5.700 4.404 4.404 4.404 . 0 0 "[ ]" 1 733 1 31 THR H 1 40 VAL HA 4.000 . 5.200 4.465 4.465 4.465 . 0 0 "[ ]" 1 734 1 31 THR H 1 38 PRO HA 4.000 . 5.200 4.788 4.788 4.788 . 0 0 "[ ]" 1 735 1 31 THR H 1 41 VAL H 4.000 . 5.400 4.958 4.958 4.958 . 0 0 "[ ]" 1 736 1 10 ALA HA 1 32 SER H 4.000 . 5.200 4.260 4.260 4.260 . 0 0 "[ ]" 1 737 1 32 SER HB2 1 34 LEU H 4.000 . 5.200 4.299 4.299 4.299 . 0 0 "[ ]" 1 738 1 9 THR HB 1 34 LEU H 4.000 . 5.200 5.201 5.201 5.201 0.001 1 0 "[ ]" 1 739 1 35 CYS HB2 1 37 GLN H 3.000 . 3.500 3.382 3.382 3.382 . 0 0 "[ ]" 1 740 1 35 CYS HB3 1 37 GLN H 2.500 . 2.900 2.411 2.411 2.411 . 0 0 "[ ]" 1 741 1 35 CYS HA 1 37 GLN H 4.000 . 5.200 3.913 3.913 3.913 . 0 0 "[ ]" 1 742 1 31 THR HG1 1 39 ALA H 4.000 . 5.700 2.210 2.210 2.210 . 0 0 "[ ]" 1 743 1 39 ALA H 1 54 PRO HG2 4.000 . 5.200 3.603 3.603 3.603 . 0 0 "[ ]" 1 744 1 40 VAL H 1 54 PRO HD3 2.500 . 2.900 2.552 2.552 2.552 . 0 0 "[ ]" 1 745 1 40 VAL H 1 54 PRO HD2 4.000 . 5.200 4.073 4.073 4.073 . 0 0 "[ ]" 1 746 1 40 VAL H 1 51 CYS HA 4.000 . 5.200 4.865 4.865 4.865 . 0 0 "[ ]" 1 747 1 30 GLU HA 1 41 VAL H 3.000 . 3.500 3.293 3.293 3.293 . 0 0 "[ ]" 1 748 1 42 PHE H 1 50 VAL HB 3.000 . 3.500 3.033 3.033 3.033 . 0 0 "[ ]" 1 749 1 25 VAL MG1 1 43 GLN H 4.000 . 5.700 3.677 3.677 3.677 . 0 0 "[ ]" 1 750 1 43 GLN H 1 49 GLN HG2 4.000 . 5.200 4.139 4.139 4.139 . 0 0 "[ ]" 1 751 1 28 TYR HB3 1 43 GLN H 4.000 . 5.200 4.724 4.724 4.724 . 0 0 "[ ]" 1 752 1 27 ASP HB2 1 43 GLN H 4.000 . 5.200 4.859 4.859 4.859 . 0 0 "[ ]" 1 753 1 28 TYR HA 1 43 GLN H 3.000 . 3.500 2.604 2.604 2.604 . 0 0 "[ ]" 1 754 1 44 THR H 1 48 LYS H 4.000 . 5.400 4.990 4.990 4.990 . 0 0 "[ ]" 1 755 1 26 VAL MG2 1 45 LYS H 3.000 . 4.000 3.077 3.077 3.077 . 0 0 "[ ]" 1 756 1 25 VAL HA 1 45 LYS H 4.000 . 5.200 3.351 3.351 3.351 . 0 0 "[ ]" 1 757 1 45 LYS HB2 1 47 SER H 4.000 . 5.200 4.252 4.252 4.252 . 0 0 "[ ]" 1 758 1 43 GLN HG3 1 49 GLN H 4.000 . 5.200 5.201 5.201 5.201 0.001 1 0 "[ ]" 1 759 1 43 GLN HG2 1 49 GLN H 4.000 . 5.200 3.717 3.717 3.717 . 0 0 "[ ]" 1 760 1 41 VAL HB 1 50 VAL H 4.000 . 5.200 4.925 4.925 4.925 . 0 0 "[ ]" 1 761 1 41 VAL MG1 1 50 VAL H 2.500 . 3.400 2.315 2.315 2.315 . 0 0 "[ ]" 1 762 1 41 VAL MG2 1 50 VAL H 4.000 . 5.700 4.595 4.595 4.595 . 0 0 "[ ]" 1 763 1 44 THR HG1 1 50 VAL H 4.000 . 5.700 4.856 4.856 4.856 . 0 0 "[ ]" 1 764 1 16 THR HB 1 51 CYS H 4.000 . 5.200 3.771 3.771 3.771 . 0 0 "[ ]" 1 765 1 15 TYR HA 1 51 CYS H 4.000 . 5.200 3.768 3.768 3.768 . 0 0 "[ ]" 1 766 1 41 VAL MG1 1 52 ALA H 4.000 . 5.700 5.115 5.115 5.115 . 0 0 "[ ]" 1 767 1 41 VAL MG2 1 52 ALA H 4.000 . 5.700 4.332 4.332 4.332 . 0 0 "[ ]" 1 768 1 40 VAL HB 1 52 ALA H 4.000 . 5.200 3.830 3.830 3.830 . 0 0 "[ ]" 1 769 1 39 ALA MB 1 52 ALA H 3.000 . 4.000 3.594 3.594 3.594 . 0 0 "[ ]" 1 770 1 41 VAL HA 1 52 ALA H 4.000 . 5.200 3.524 3.524 3.524 . 0 0 "[ ]" 1 771 1 15 TYR HA 1 52 ALA H 4.000 . 5.200 4.761 4.761 4.761 . 0 0 "[ ]" 1 772 1 39 ALA HA 1 52 ALA H 4.000 . 5.200 4.615 4.615 4.615 . 0 0 "[ ]" 1 773 1 40 VAL H 1 52 ALA H 4.000 . 5.400 3.329 3.329 3.329 . 0 0 "[ ]" 1 774 1 53 ASP H 1 59 VAL MG2 4.000 . 5.700 3.985 3.985 3.985 . 0 0 "[ ]" 1 775 1 53 ASP H 1 56 GLU HG3 4.000 . 5.200 4.041 4.041 4.041 . 0 0 "[ ]" 1 776 1 56 GLU H 1 59 VAL MG2 3.000 . 4.000 3.360 3.360 3.360 . 0 0 "[ ]" 1 777 1 53 ASP HB3 1 56 GLU H 3.000 . 3.500 3.180 3.180 3.180 . 0 0 "[ ]" 1 778 1 53 ASP HB2 1 56 GLU H 4.000 . 5.200 3.485 3.485 3.485 . 0 0 "[ ]" 1 779 1 54 PRO HA 1 56 GLU H 4.000 . 5.200 4.080 4.080 4.080 . 0 0 "[ ]" 1 780 1 56 GLU HB2 1 58 TRP H 4.000 . 5.200 3.921 3.921 3.921 . 0 0 "[ ]" 1 781 1 56 GLU HB3 1 58 TRP H 3.000 . 3.500 3.096 3.096 3.096 . 0 0 "[ ]" 1 782 1 56 GLU HA 1 58 TRP H 4.000 . 5.200 4.450 4.450 4.450 . 0 0 "[ ]" 1 783 1 57 SER HA 1 60 GLN H 4.000 . 5.200 3.490 3.490 3.490 . 0 0 "[ ]" 1 784 1 57 SER QB 1 60 GLN H 4.000 . 5.700 4.878 4.878 4.878 . 0 0 "[ ]" 1 785 1 63 VAL H 1 66 LEU HG 4.000 . 5.200 5.049 5.049 5.049 . 0 0 "[ ]" 1 786 1 63 VAL H 1 65 ASP HB2 4.000 . 5.200 5.112 5.112 5.112 . 0 0 "[ ]" 1 787 1 60 GLN HA 1 63 VAL H 4.000 . 5.200 3.414 3.414 3.414 . 0 0 "[ ]" 1 788 1 60 GLN H 1 63 VAL H 4.000 . 5.400 4.865 4.865 4.865 . 0 0 "[ ]" 1 789 1 63 VAL H 1 65 ASP H 4.000 . 5.400 4.109 4.109 4.109 . 0 0 "[ ]" 1 790 1 61 GLU H 1 64 TYR H 4.000 . 5.400 4.815 4.815 4.815 . 0 0 "[ ]" 1 791 1 64 TYR H 1 66 LEU H 4.000 . 5.400 3.858 3.858 3.858 . 0 0 "[ ]" 1 792 1 63 VAL HB 1 65 ASP H 4.000 . 5.200 5.081 5.081 5.081 . 0 0 "[ ]" 1 793 1 63 VAL HA 1 65 ASP H 4.000 . 5.200 4.574 4.574 4.574 . 0 0 "[ ]" 1 794 1 62 TYR HA 1 65 ASP H 3.000 . 3.500 3.169 3.169 3.169 . 0 0 "[ ]" 1 795 1 66 LEU H 1 68 LEU QB 4.000 . 5.700 5.066 5.066 5.066 . 0 0 "[ ]" 1 796 1 62 TYR HB3 1 66 LEU H 4.000 . 5.200 4.836 4.836 4.836 . 0 0 "[ ]" 1 797 1 63 VAL HA 1 66 LEU H 4.000 . 5.200 3.842 3.842 3.842 . 0 0 "[ ]" 1 798 1 64 TYR HB3 1 66 LEU H 4.000 . 5.200 4.990 4.990 4.990 . 0 0 "[ ]" 1 799 1 64 TYR HA 1 66 LEU H 4.000 . 5.200 4.152 4.152 4.152 . 0 0 "[ ]" 1 800 1 66 LEU H 1 68 LEU H 4.000 . 5.400 3.988 3.988 3.988 . 0 0 "[ ]" 1 801 1 64 TYR HA 1 68 LEU H 4.000 . 5.200 4.637 4.637 4.637 . 0 0 "[ ]" 1 802 1 66 LEU HA 1 68 LEU H 4.000 . 5.200 4.281 4.281 4.281 . 0 0 "[ ]" 1 803 1 9 THR H 1 11 CYS H 4.000 . 5.400 3.195 3.195 3.195 . 0 0 "[ ]" 1 804 1 56 GLU HA 1 59 VAL H 4.000 . 5.200 5.059 5.059 5.059 . 0 0 "[ ]" 1 805 1 16 THR H 1 50 VAL MG1 4.000 . 5.700 3.960 3.960 3.960 . 0 0 "[ ]" 1 806 1 16 THR H 1 52 ALA MB 4.000 . 5.700 3.928 3.928 3.928 . 0 0 "[ ]" 1 807 1 27 ASP H 1 43 GLN QB 3.000 . 3.800 2.933 2.933 2.933 . 0 0 "[ ]" 1 808 1 45 LYS HA 1 47 SER H 4.000 . 5.200 4.922 4.922 4.922 . 0 0 "[ ]" 1 809 1 15 TYR HB3 1 53 ASP H 3.000 . 3.500 3.132 3.132 3.132 . 0 0 "[ ]" 1 810 1 56 GLU H 1 59 VAL HB 4.000 . 5.200 4.739 4.739 4.739 . 0 0 "[ ]" 1 811 1 54 PRO HB2 1 56 GLU H 4.000 . 5.200 5.172 5.172 5.172 . 0 0 "[ ]" 1 812 1 54 PRO HD2 1 56 GLU H 4.000 . 5.200 5.097 5.097 5.097 . 0 0 "[ ]" 1 813 1 58 TRP H 1 60 GLN H 4.000 . 5.400 4.781 4.781 4.781 . 0 0 "[ ]" 1 814 1 64 TYR HA 1 67 GLU H 4.000 . 5.200 3.558 3.558 3.558 . 0 0 "[ ]" 1 815 1 28 TYR QD 1 30 GLU H 4.000 . 5.700 4.345 4.345 4.345 . 0 0 "[ ]" 1 816 1 28 TYR QD 1 41 VAL H 4.000 . 5.700 5.098 5.098 5.098 . 0 0 "[ ]" 1 817 1 15 TYR QD 1 53 ASP H 3.000 . 4.000 3.904 3.904 3.904 . 0 0 "[ ]" 1 818 1 19 LYS HA 1 58 TRP HZ2 4.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1 819 1 19 LYS HA 1 58 TRP HH2 3.000 . 3.300 2.805 2.805 2.805 . 0 0 "[ ]" 1 820 1 19 LYS HB2 1 58 TRP HH2 4.000 . 5.000 4.942 4.942 4.942 . 0 0 "[ ]" 1 821 1 19 LYS HG3 1 58 TRP HH2 4.000 . 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1 822 1 25 VAL MG1 1 42 PHE QD 2.500 . 3.700 2.223 2.223 2.223 . 0 0 "[ ]" 1 823 1 25 VAL MG2 1 42 PHE QD 4.000 . 6.000 3.753 3.753 3.753 . 0 0 "[ ]" 1 824 1 28 TYR HA 1 42 PHE QD 3.000 . 3.800 3.029 3.029 3.029 . 0 0 "[ ]" 1 825 1 28 TYR HB3 1 42 PHE QD 3.000 . 3.800 2.572 2.572 2.572 . 0 0 "[ ]" 1 826 1 28 TYR HB2 1 42 PHE QD 4.000 . 5.500 3.831 3.831 3.831 . 0 0 "[ ]" 1 827 1 15 TYR QD 1 39 ALA MB 4.000 . 6.000 3.184 3.184 3.184 . 0 0 "[ ]" 1 828 1 40 VAL HB 1 42 PHE QD 4.000 . 5.500 4.515 4.515 4.515 . 0 0 "[ ]" 1 829 1 28 TYR QD 1 40 VAL MG1 4.000 . 6.000 3.818 3.818 3.818 . 0 0 "[ ]" 1 830 1 29 TYR QD 1 41 VAL MG1 4.000 . 6.000 3.950 3.950 3.950 . 0 0 "[ ]" 1 831 1 15 TYR QD 1 52 ALA MB 4.000 . 6.000 4.630 4.630 4.630 . 0 0 "[ ]" 1 832 1 42 PHE QD 1 52 ALA MB 3.000 . 4.300 2.871 2.871 2.871 . 0 0 "[ ]" 1 833 1 52 ALA MB 1 58 TRP HZ2 2.500 . 3.200 2.578 2.578 2.578 . 0 0 "[ ]" 1 834 1 42 PHE QD 1 59 VAL MG1 4.000 . 6.000 4.106 4.106 4.106 . 0 0 "[ ]" 1 835 1 28 TYR QD 1 63 VAL MG1 4.000 . 6.000 4.383 4.383 4.383 . 0 0 "[ ]" 1 836 1 28 TYR QD 1 66 LEU HB3 4.000 . 5.500 4.423 4.423 4.423 . 0 0 "[ ]" 1 837 1 28 TYR QD 1 66 LEU MD1 2.500 . 3.700 2.113 2.113 2.113 . 0 0 "[ ]" 1 838 1 28 TYR QD 1 66 LEU MD2 4.000 . 6.000 3.697 3.697 3.697 . 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 20 _Distance_constraint_stats_list.Viol_count 2 _Distance_constraint_stats_list.Viol_total 0.006 _Distance_constraint_stats_list.Viol_max 0.005 _Distance_constraint_stats_list.Viol_rms 0.0011 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0003 _Distance_constraint_stats_list.Viol_average_violations_only 0.0030 _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 21 PRO 0.000 0.000 . 0 "[ ]" 1 22 ARG 0.000 0.000 . 0 "[ ]" 1 24 PHE 0.000 0.000 . 0 "[ ]" 1 25 VAL 0.000 0.000 . 0 "[ ]" 1 44 THR 0.005 0.005 1 0 "[ ]" 1 48 LYS 0.005 0.005 1 0 "[ ]" 1 53 ASP 0.000 0.000 . 0 "[ ]" 1 56 GLU 0.000 0.000 . 0 "[ ]" 1 57 SER 0.000 0.000 . 0 "[ ]" 1 58 TRP 0.000 0.000 . 0 "[ ]" 1 59 VAL 0.000 0.000 . 0 "[ ]" 1 60 GLN 0.000 0.000 . 0 "[ ]" 1 61 GLU 0.001 0.001 1 0 "[ ]" 1 62 TYR 0.000 0.000 . 0 "[ ]" 1 63 VAL 0.000 0.000 . 0 "[ ]" 1 64 TYR 0.000 0.000 . 0 "[ ]" 1 65 ASP 0.001 0.001 1 0 "[ ]" 1 66 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 21 PRO O 1 24 PHE H 2.200 . 2.400 2.079 2.079 2.079 . 0 0 "[ ]" 2 2 1 22 ARG O 1 25 VAL H 2.200 . 2.400 2.249 2.249 2.249 . 0 0 "[ ]" 2 3 1 44 THR H 1 48 LYS O 2.200 . 2.400 2.405 2.405 2.405 0.005 1 0 "[ ]" 2 4 1 53 ASP O 1 56 GLU H 2.200 . 2.400 2.137 2.137 2.137 . 0 0 "[ ]" 2 5 1 57 SER O 1 61 GLU H 2.200 . 2.400 2.208 2.208 2.208 . 0 0 "[ ]" 2 6 1 58 TRP O 1 62 TYR H 2.200 . 2.400 2.278 2.278 2.278 . 0 0 "[ ]" 2 7 1 59 VAL O 1 63 VAL H 2.200 . 2.400 2.140 2.140 2.140 . 0 0 "[ ]" 2 8 1 60 GLN O 1 64 TYR H 2.200 . 2.400 2.258 2.258 2.258 . 0 0 "[ ]" 2 9 1 61 GLU O 1 65 ASP H 2.200 . 2.400 1.999 1.999 1.999 0.001 1 0 "[ ]" 2 10 1 62 TYR O 1 66 LEU H 2.200 . 2.400 2.013 2.013 2.013 . 0 0 "[ ]" 2 11 1 21 PRO O 1 24 PHE N 3.200 2.700 3.400 2.917 2.917 2.917 . 0 0 "[ ]" 2 12 1 22 ARG O 1 25 VAL N 3.200 2.700 3.400 2.996 2.996 2.996 . 0 0 "[ ]" 2 13 1 44 THR N 1 48 LYS O 3.200 2.700 3.400 3.354 3.354 3.354 . 0 0 "[ ]" 2 14 1 53 ASP O 1 56 GLU N 3.200 2.700 3.400 3.003 3.003 3.003 . 0 0 "[ ]" 2 15 1 57 SER O 1 61 GLU N 3.200 2.700 3.400 3.122 3.122 3.122 . 0 0 "[ ]" 2 16 1 58 TRP O 1 62 TYR N 3.200 2.700 3.400 3.238 3.238 3.238 . 0 0 "[ ]" 2 17 1 59 VAL O 1 63 VAL N 3.200 2.700 3.400 3.085 3.085 3.085 . 0 0 "[ ]" 2 18 1 60 GLN O 1 64 TYR N 3.200 2.700 3.400 3.039 3.039 3.039 . 0 0 "[ ]" 2 19 1 61 GLU O 1 65 ASP N 3.200 2.700 3.400 2.910 2.910 2.910 . 0 0 "[ ]" 2 20 1 62 TYR O 1 66 LEU N 3.200 2.700 3.400 2.908 2.908 2.908 . 0 0 "[ ]" 2 stop_ save_
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