NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
381788 | 1j7r | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j7r 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 741 _Distance_constraint_stats_list.Viol_count 330 _Distance_constraint_stats_list.Viol_total 109.763 _Distance_constraint_stats_list.Viol_max 1.769 _Distance_constraint_stats_list.Viol_rms 0.3175 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1481 _Distance_constraint_stats_list.Viol_average_violations_only 0.3326 _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 8 LEU 4.458 1.444 1 1 [+] 1 9 GLY 4.565 1.444 1 1 [+] 1 10 PRO 0.590 0.363 1 0 "[ ]" 1 11 GLU 2.183 0.421 1 0 "[ ]" 1 12 GLU 0.886 0.470 1 0 "[ ]" 1 13 LYS 3.583 1.160 1 1 [+] 1 14 ASP 1.757 0.421 1 0 "[ ]" 1 15 GLU 2.480 0.869 1 1 [+] 1 16 CYS 3.637 1.188 1 1 [+] 1 17 MET 6.207 1.457 1 1 [+] 1 18 LYS 1.793 1.119 1 1 [+] 1 19 ILE 4.200 0.779 1 1 [+] 1 20 PHE 13.976 1.686 1 1 [+] 1 21 ASP 3.258 1.119 1 1 [+] 1 22 ILE 1.276 0.311 1 0 "[ ]" 1 23 PHE 8.873 1.658 1 1 [+] 1 24 ASP 3.253 1.196 1 1 [+] 1 25 ARG 1.742 0.735 1 1 [+] 1 26 ASN 1.301 0.915 1 1 [+] 1 27 ALA 0.592 0.396 1 0 "[ ]" 1 28 GLU 3.367 0.915 1 1 [+] 1 29 ASN 2.299 0.498 1 0 "[ ]" 1 30 ILE 1.624 0.849 1 1 [+] 1 31 ALA 3.112 1.176 1 1 [+] 1 32 PRO 0.462 0.170 1 0 "[ ]" 1 33 VAL 2.447 1.303 1 1 [+] 1 34 SER 0.722 0.446 1 0 "[ ]" 1 35 ASP 3.707 1.055 1 1 [+] 1 36 THR 3.713 1.055 1 1 [+] 1 37 MET 1.257 0.512 1 1 [+] 1 38 ASP 2.406 1.388 1 1 [+] 1 39 MET 1.450 0.720 1 1 [+] 1 40 LEU 5.977 1.596 1 1 [+] 1 41 THR 1.756 1.676 1 1 [+] 1 42 LYS 1.088 0.416 1 0 "[ ]" 1 43 LEU 2.282 0.735 1 1 [+] 1 44 GLY 0.922 0.416 1 0 "[ ]" 1 45 GLN 0.065 0.065 1 0 "[ ]" 1 46 THR 6.471 1.568 1 1 [+] 1 47 TYR 16.598 1.769 1 1 [+] 1 48 THR 0.057 0.049 1 0 "[ ]" 1 51 GLU 0.035 0.035 1 0 "[ ]" 1 52 THR 3.331 1.159 1 1 [+] 1 53 GLU 0.172 0.080 1 0 "[ ]" 1 54 ALA 0.399 0.190 1 0 "[ ]" 1 55 ILE 6.490 1.289 1 1 [+] 1 56 MET 2.978 0.890 1 1 [+] 1 57 LYS 0.327 0.159 1 0 "[ ]" 1 58 GLU 0.330 0.212 1 0 "[ ]" 1 59 ALA 2.329 0.849 1 1 [+] 1 60 ARG 1.028 0.515 1 1 [+] 1 61 GLY 3.438 1.374 1 1 [+] 1 62 PRO 0.000 0.000 . 0 "[ ]" 1 63 LYS 0.163 0.151 1 0 "[ ]" 1 64 GLY 1.609 1.374 1 1 [+] 1 65 ASP 0.074 0.074 1 0 "[ ]" 1 66 LYS 0.000 0.000 . 0 "[ ]" 1 67 LYS 0.306 0.121 1 0 "[ ]" 1 68 ASN 2.364 0.849 1 1 [+] 1 69 ILE 3.166 0.957 1 1 [+] 1 70 GLY 2.387 0.540 1 1 [+] 1 71 PRO 2.025 0.787 1 1 [+] 1 72 GLU 0.983 0.756 1 1 [+] 1 73 GLU 1.502 0.597 1 1 [+] 1 74 TRP 10.927 1.686 1 1 [+] 1 75 LEU 8.919 1.457 1 1 [+] 1 76 THR 0.449 0.213 1 0 "[ ]" 1 77 LEU 0.997 0.231 1 0 "[ ]" 1 78 CYS 0.303 0.230 1 0 "[ ]" 1 79 SER 1.500 0.969 1 1 [+] 1 80 LYS 0.782 0.347 1 0 "[ ]" 1 81 TRP 6.200 1.769 1 1 [+] 1 82 VAL 1.708 1.062 1 1 [+] 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 60 ARG H 1 61 GLY H 5.000 3.700 5.000 3.686 3.686 3.686 0.014 1 0 "[ ]" 1 2 1 63 LYS H 1 64 GLY H 2.900 . 2.900 1.948 1.948 1.948 . 0 0 "[ ]" 1 3 1 64 GLY H 1 66 LYS H 5.000 3.700 5.000 4.652 4.652 4.652 . 0 0 "[ ]" 1 4 1 64 GLY H 1 65 ASP H 3.700 2.900 3.700 3.009 3.009 3.009 . 0 0 "[ ]" 1 5 1 63 LYS HA 1 64 GLY H 3.700 2.900 3.700 3.485 3.485 3.485 . 0 0 "[ ]" 1 6 1 61 GLY QA 1 64 GLY H 5.000 3.700 5.000 3.620 3.620 3.620 0.080 1 0 "[ ]" 1 7 1 63 LYS HB3 1 64 GLY H 3.700 2.900 3.700 2.896 2.896 2.896 0.004 1 0 "[ ]" 1 8 1 63 LYS HB2 1 64 GLY H 3.700 2.900 3.700 3.851 3.851 3.851 0.151 1 0 "[ ]" 1 9 1 43 LEU H 1 44 GLY H 2.900 . 2.900 2.331 2.331 2.331 . 0 0 "[ ]" 1 10 1 44 GLY H 1 45 GLN H 2.900 . 2.900 2.541 2.541 2.541 . 0 0 "[ ]" 1 11 1 43 LEU HA 1 44 GLY H 3.700 2.900 3.700 3.482 3.482 3.482 . 0 0 "[ ]" 1 12 1 42 LYS HA 1 44 GLY H 3.700 2.900 3.700 3.874 3.874 3.874 0.174 1 0 "[ ]" 1 13 1 44 GLY H 1 44 GLY HA3 2.900 . 2.900 2.816 2.816 2.816 . 0 0 "[ ]" 1 14 1 44 GLY H 1 44 GLY HA2 3.000 . 3.000 2.989 2.989 2.989 . 0 0 "[ ]" 1 15 1 43 LEU QB 1 44 GLY H 3.700 2.900 3.700 2.771 2.771 2.771 0.129 1 0 "[ ]" 1 16 1 43 LEU HG 1 44 GLY H 5.000 3.700 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 1 17 1 42 LYS QG 1 44 GLY H 5.000 3.700 5.000 5.416 5.416 5.416 0.416 1 0 "[ ]" 1 18 1 43 LEU QD 1 44 GLY H 5.000 3.700 5.000 3.764 3.764 3.764 . 0 0 "[ ]" 1 19 1 68 ASN HB2 1 70 GLY H 5.500 3.700 5.500 4.344 4.344 4.344 . 0 0 "[ ]" 1 20 1 68 ASN HB3 1 70 GLY H 5.500 3.700 5.500 5.592 5.592 5.592 0.092 1 0 "[ ]" 1 21 1 59 ALA H 1 60 ARG H 3.700 2.900 3.700 3.444 3.444 3.444 . 0 0 "[ ]" 1 22 1 60 ARG H 1 61 GLY QA 5.000 3.700 5.000 5.188 5.188 5.188 0.188 1 0 "[ ]" 1 23 1 60 ARG H 1 60 ARG HA 3.700 2.900 3.700 2.878 2.878 2.878 0.022 1 0 "[ ]" 1 24 1 59 ALA HA 1 60 ARG H 3.700 2.900 3.700 3.559 3.559 3.559 . 0 0 "[ ]" 1 25 1 60 ARG H 1 60 ARG QD 5.000 3.700 5.000 4.115 4.115 4.115 . 0 0 "[ ]" 1 26 1 59 ALA MB 1 60 ARG H 2.900 . 2.900 2.109 2.109 2.109 . 0 0 "[ ]" 1 27 1 60 ARG H 1 60 ARG HB2 2.900 . 2.900 2.503 2.503 2.503 . 0 0 "[ ]" 1 28 1 60 ARG H 1 60 ARG HB3 2.900 . 2.900 2.875 2.875 2.875 . 0 0 "[ ]" 1 29 1 60 ARG H 1 60 ARG QG 3.700 2.900 3.700 4.215 4.215 4.215 0.515 1 1 [+] 1 30 1 29 ASN HB2 1 29 ASN HD22 5.000 3.700 5.000 3.697 3.697 3.697 0.003 1 0 "[ ]" 1 31 1 29 ASN HB3 1 29 ASN HD22 5.000 3.700 5.000 4.110 4.110 4.110 . 0 0 "[ ]" 1 32 1 29 ASN HB2 1 29 ASN HD21 5.000 2.900 5.000 2.897 2.897 2.897 0.003 1 0 "[ ]" 1 33 1 29 ASN HB3 1 29 ASN HD21 5.000 2.900 5.000 3.642 3.642 3.642 . 0 0 "[ ]" 1 34 1 29 ASN H 1 30 ILE H 2.900 . 2.900 2.942 2.942 2.942 0.042 1 0 "[ ]" 1 35 1 28 GLU H 1 30 ILE H 5.000 3.700 5.000 4.567 4.567 4.567 . 0 0 "[ ]" 1 36 1 30 ILE H 1 31 ALA H 5.000 3.700 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 1 37 1 30 ILE H 1 30 ILE HA 3.000 . 3.000 2.981 2.981 2.981 . 0 0 "[ ]" 1 38 1 29 ASN HA 1 30 ILE H 3.700 2.900 3.700 2.898 2.898 2.898 0.002 1 0 "[ ]" 1 39 1 29 ASN HB2 1 30 ILE H 5.000 3.700 5.000 4.195 4.195 4.195 . 0 0 "[ ]" 1 40 1 29 ASN HB3 1 30 ILE H 5.000 3.700 5.000 4.462 4.462 4.462 . 0 0 "[ ]" 1 41 1 8 LEU HA 1 9 GLY H 2.900 . 2.900 2.353 2.353 2.353 . 0 0 "[ ]" 1 42 1 9 GLY H 1 10 PRO QD 5.000 3.700 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1 43 1 8 LEU HG 1 9 GLY H 3.700 2.900 3.700 3.854 3.854 3.854 0.154 1 0 "[ ]" 1 44 1 8 LEU QB 1 9 GLY H 2.900 . 2.900 3.351 3.351 3.351 0.451 1 0 "[ ]" 1 45 1 8 LEU QD 1 9 GLY H 3.700 2.900 3.700 1.456 1.456 1.456 1.444 1 1 [+] 1 46 1 78 CYS H 1 79 SER H 3.000 2.600 3.000 3.051 3.051 3.051 0.051 1 0 "[ ]" 1 47 1 79 SER H 1 81 TRP H 4.400 4.000 4.400 4.423 4.423 4.423 0.023 1 0 "[ ]" 1 48 1 79 SER H 1 80 LYS H 3.000 2.600 3.000 2.748 2.748 2.748 . 0 0 "[ ]" 1 49 1 78 CYS HA 1 79 SER H 3.700 3.300 3.700 3.623 3.623 3.623 . 0 0 "[ ]" 1 50 1 76 THR HA 1 79 SER H 3.600 3.200 3.600 3.199 3.199 3.199 0.001 1 0 "[ ]" 1 51 1 76 THR HB 1 79 SER H 5.000 3.700 5.000 5.213 5.213 5.213 0.213 1 0 "[ ]" 1 52 1 77 LEU HA 1 79 SER H 4.600 4.200 4.600 4.583 4.583 4.583 . 0 0 "[ ]" 1 53 1 78 CYS HB3 1 79 SER H 5.000 3.700 5.000 3.470 3.470 3.470 0.230 1 0 "[ ]" 1 54 1 78 CYS HB2 1 79 SER H 3.700 2.900 3.700 2.893 2.893 2.893 0.007 1 0 "[ ]" 1 55 1 33 VAL H 1 34 SER H 3.000 2.600 3.000 3.082 3.082 3.082 0.082 1 0 "[ ]" 1 56 1 34 SER H 1 35 ASP H 3.000 2.600 3.000 2.886 2.886 2.886 . 0 0 "[ ]" 1 57 1 32 PRO HA 1 34 SER H 5.000 3.700 5.000 4.912 4.912 4.912 . 0 0 "[ ]" 1 58 1 34 SER H 1 34 SER HA 2.900 . 2.900 2.811 2.811 2.811 . 0 0 "[ ]" 1 59 1 34 SER H 1 34 SER QB 3.700 2.900 3.700 2.454 2.454 2.454 0.446 1 0 "[ ]" 1 60 1 33 VAL HA 1 34 SER H 3.700 3.300 3.700 3.588 3.588 3.588 . 0 0 "[ ]" 1 61 1 33 VAL HB 1 34 SER H 3.700 2.900 3.700 3.024 3.024 3.024 . 0 0 "[ ]" 1 62 1 33 VAL QG 1 34 SER H 2.900 . 2.900 1.996 1.996 1.996 . 0 0 "[ ]" 1 63 1 32 PRO HB3 1 34 SER H 5.000 3.700 5.000 4.634 4.634 4.634 . 0 0 "[ ]" 1 64 1 32 PRO HB2 1 34 SER H 3.700 2.900 3.700 2.897 2.897 2.897 0.003 1 0 "[ ]" 1 65 1 37 MET H 1 38 ASP H 3.000 2.600 3.000 2.824 2.824 2.824 . 0 0 "[ ]" 1 66 1 36 THR H 1 37 MET H 3.000 2.600 3.000 3.011 3.011 3.011 0.011 1 0 "[ ]" 1 67 1 36 THR HA 1 37 MET H 3.700 3.300 3.700 3.532 3.532 3.532 . 0 0 "[ ]" 1 68 1 35 ASP HA 1 37 MET H 4.600 4.200 4.600 4.204 4.204 4.204 . 0 0 "[ ]" 1 69 1 37 MET H 1 37 MET HA 3.700 2.900 3.700 2.905 2.905 2.905 . 0 0 "[ ]" 1 70 1 36 THR HB 1 37 MET H 3.700 2.900 3.700 2.898 2.898 2.898 0.002 1 0 "[ ]" 1 71 1 34 SER HA 1 37 MET H 3.600 3.200 3.600 3.192 3.192 3.192 0.008 1 0 "[ ]" 1 72 1 33 VAL HA 1 37 MET H 5.000 3.700 5.000 4.257 4.257 4.257 . 0 0 "[ ]" 1 73 1 37 MET H 1 37 MET HG3 3.700 2.900 3.700 3.719 3.719 3.719 0.019 1 0 "[ ]" 1 74 1 37 MET H 1 37 MET HG2 2.900 . 2.900 2.181 2.181 2.181 . 0 0 "[ ]" 1 75 1 37 MET H 1 37 MET HB3 3.700 2.900 3.700 3.717 3.717 3.717 0.017 1 0 "[ ]" 1 76 1 37 MET H 1 37 MET HB2 2.900 . 2.900 2.739 2.739 2.739 . 0 0 "[ ]" 1 77 1 33 VAL QG 1 37 MET H 5.000 3.700 5.000 4.677 4.677 4.677 . 0 0 "[ ]" 1 78 1 36 THR HG1 1 37 MET H 5.000 3.700 5.000 3.736 3.736 3.736 . 0 0 "[ ]" 1 79 1 81 TRP H 1 82 VAL H 3.000 2.600 3.000 2.643 2.643 2.643 . 0 0 "[ ]" 1 80 1 81 TRP H 1 81 TRP HD1 3.700 2.900 3.700 3.056 3.056 3.056 . 0 0 "[ ]" 1 81 1 80 LYS H 1 81 TRP H 3.000 2.600 3.000 2.654 2.654 2.654 . 0 0 "[ ]" 1 82 1 81 TRP H 1 81 TRP HA 3.700 2.900 3.700 2.936 2.936 2.936 . 0 0 "[ ]" 1 83 1 80 LYS HA 1 81 TRP H 3.700 3.300 3.700 3.570 3.570 3.570 . 0 0 "[ ]" 1 84 1 79 SER HA 1 81 TRP H 4.600 4.200 4.600 4.607 4.607 4.607 0.007 1 0 "[ ]" 1 85 1 78 CYS HA 1 81 TRP H 3.600 3.200 3.600 3.506 3.506 3.506 . 0 0 "[ ]" 1 86 1 81 TRP H 1 81 TRP HB2 2.900 . 2.900 2.197 2.197 2.197 . 0 0 "[ ]" 1 87 1 81 TRP H 1 81 TRP HB3 3.700 2.900 3.700 3.463 3.463 3.463 . 0 0 "[ ]" 1 88 1 45 GLN H 1 46 THR H 3.700 2.900 3.700 2.900 2.900 2.900 . 0 0 "[ ]" 1 89 1 46 THR H 1 47 TYR QE 5.000 3.700 5.000 6.157 6.157 6.157 1.157 1 1 [+] 1 90 1 46 THR H 1 47 TYR QD 5.000 3.700 5.000 6.009 6.009 6.009 1.009 1 1 [+] 1 91 1 46 THR H 1 46 THR HA 2.900 . 2.900 2.941 2.941 2.941 0.041 1 0 "[ ]" 1 92 1 46 THR H 1 46 THR HB 3.700 2.900 3.700 3.691 3.691 3.691 . 0 0 "[ ]" 1 93 1 46 THR H 1 46 THR HG1 3.700 2.900 3.700 2.544 2.544 2.544 0.356 1 0 "[ ]" 1 94 1 68 ASN HB2 1 68 ASN QD 3.700 2.900 3.700 2.679 2.679 2.679 0.221 1 0 "[ ]" 1 95 1 26 ASN H 1 28 GLU H 5.000 3.700 5.000 3.690 3.690 3.690 0.010 1 0 "[ ]" 1 96 1 26 ASN H 1 27 ALA H 2.900 . 2.900 2.598 2.598 2.598 . 0 0 "[ ]" 1 97 1 25 ARG H 1 26 ASN H 2.900 . 2.900 2.955 2.955 2.955 0.055 1 0 "[ ]" 1 98 1 24 ASP HA 1 26 ASN H 5.000 3.700 5.000 4.438 4.438 4.438 . 0 0 "[ ]" 1 99 1 26 ASN H 1 26 ASN HA 3.000 . 3.000 2.603 2.603 2.603 . 0 0 "[ ]" 1 100 1 26 ASN H 1 27 ALA HA 5.000 3.700 5.000 3.823 3.823 3.823 . 0 0 "[ ]" 1 101 1 25 ARG HA 1 26 ASN H 3.700 2.900 3.700 3.514 3.514 3.514 . 0 0 "[ ]" 1 102 1 26 ASN H 1 26 ASN QB 3.700 3.700 3.700 3.578 3.578 3.578 0.122 1 0 "[ ]" 1 103 1 25 ARG QB 1 26 ASN H 3.700 2.900 3.700 2.701 2.701 2.701 0.199 1 0 "[ ]" 1 104 1 25 ARG QG 1 26 ASN H 5.000 3.700 5.000 3.826 3.826 3.826 . 0 0 "[ ]" 1 105 1 26 ASN H 1 27 ALA MB 5.000 3.700 5.000 4.667 4.667 4.667 . 0 0 "[ ]" 1 106 1 63 LYS H 1 65 ASP H 5.000 3.700 5.000 4.415 4.415 4.415 . 0 0 "[ ]" 1 107 1 63 LYS H 1 63 LYS HA 3.700 2.900 3.700 3.051 3.051 3.051 . 0 0 "[ ]" 1 108 1 63 LYS H 1 63 LYS HB3 3.700 2.900 3.700 2.895 2.895 2.895 0.005 1 0 "[ ]" 1 109 1 63 LYS H 1 63 LYS HB2 3.700 2.900 3.700 2.896 2.896 2.896 0.004 1 0 "[ ]" 1 110 1 20 PHE H 1 21 ASP H 3.000 2.600 3.000 3.009 3.009 3.009 0.009 1 0 "[ ]" 1 111 1 21 ASP H 1 22 ILE H 3.000 2.600 3.000 2.593 2.593 2.593 0.007 1 0 "[ ]" 1 112 1 20 PHE QD 1 21 ASP H 3.700 2.900 3.700 4.519 4.519 4.519 0.819 1 1 [+] 1 113 1 21 ASP H 1 21 ASP HA 3.700 2.900 3.700 2.959 2.959 2.959 . 0 0 "[ ]" 1 114 1 20 PHE HA 1 21 ASP H 3.700 3.300 3.700 3.477 3.477 3.477 . 0 0 "[ ]" 1 115 1 21 ASP H 1 21 ASP QB 2.900 . 2.900 2.299 2.299 2.299 . 0 0 "[ ]" 1 116 1 51 GLU H 1 52 THR H 3.000 2.600 3.000 3.035 3.035 3.035 0.035 1 0 "[ ]" 1 117 1 52 THR H 1 53 GLU H 3.000 2.600 3.000 2.990 2.990 2.990 . 0 0 "[ ]" 1 118 1 52 THR H 1 54 ALA H 4.400 4.000 4.400 4.420 4.420 4.420 0.020 1 0 "[ ]" 1 119 1 52 THR H 1 52 THR HB 3.700 2.900 3.700 3.075 3.075 3.075 . 0 0 "[ ]" 1 120 1 52 THR H 1 52 THR HA 2.900 . 2.900 2.771 2.771 2.771 . 0 0 "[ ]" 1 121 1 52 THR H 1 52 THR HG1 5.000 3.700 5.000 2.541 2.541 2.541 1.159 1 1 [+] 1 122 1 55 ILE H 1 56 MET H 3.000 2.600 3.000 3.046 3.046 3.046 0.046 1 0 "[ ]" 1 123 1 56 MET H 1 57 LYS H 3.000 2.600 3.000 2.769 2.769 2.769 . 0 0 "[ ]" 1 124 1 56 MET H 1 56 MET HA 3.700 2.900 3.700 2.898 2.898 2.898 0.002 1 0 "[ ]" 1 125 1 54 ALA HA 1 56 MET H 4.600 4.200 4.600 4.546 4.546 4.546 . 0 0 "[ ]" 1 126 1 53 GLU HA 1 56 MET H 3.600 3.200 3.600 3.195 3.195 3.195 0.005 1 0 "[ ]" 1 127 1 52 THR HA 1 56 MET H 5.000 3.700 5.000 4.062 4.062 4.062 . 0 0 "[ ]" 1 128 1 55 ILE HA 1 56 MET H 3.700 3.300 3.700 3.462 3.462 3.462 . 0 0 "[ ]" 1 129 1 56 MET H 1 56 MET HB2 2.900 . 2.900 2.503 2.503 2.503 . 0 0 "[ ]" 1 130 1 56 MET H 1 56 MET HB3 3.700 2.900 3.700 3.637 3.637 3.637 . 0 0 "[ ]" 1 131 1 56 MET H 1 56 MET HG3 2.900 . 2.900 2.166 2.166 2.166 . 0 0 "[ ]" 1 132 1 56 MET H 1 56 MET HG2 3.700 2.900 3.700 3.645 3.645 3.645 . 0 0 "[ ]" 1 133 1 55 ILE HB 1 56 MET H 2.900 . 2.900 2.084 2.084 2.084 . 0 0 "[ ]" 1 134 1 55 ILE MG 1 56 MET H 3.700 2.900 3.700 2.800 2.800 2.800 0.100 1 0 "[ ]" 1 135 1 55 ILE QG 1 56 MET H 5.000 3.700 5.000 3.830 3.830 3.830 . 0 0 "[ ]" 1 136 1 55 ILE MD 1 56 MET H 5.000 3.700 5.000 4.235 4.235 4.235 . 0 0 "[ ]" 1 137 1 72 GLU H 1 74 TRP H 4.400 4.000 4.400 4.386 4.386 4.386 . 0 0 "[ ]" 1 138 1 70 GLY H 1 72 GLU H 5.000 3.700 5.000 5.205 5.205 5.205 0.205 1 0 "[ ]" 1 139 1 72 GLU H 1 73 GLU H 3.000 2.600 3.000 2.591 2.591 2.591 0.009 1 0 "[ ]" 1 140 1 72 GLU H 1 72 GLU HA 3.000 . 3.000 3.011 3.011 3.011 0.011 1 0 "[ ]" 1 141 1 16 CYS H 1 17 MET H 3.000 2.600 3.000 3.023 3.023 3.023 0.023 1 0 "[ ]" 1 142 1 15 GLU H 1 16 CYS H 3.000 2.600 3.000 2.875 2.875 2.875 . 0 0 "[ ]" 1 143 1 14 ASP HA 1 16 CYS H 4.600 4.200 4.600 4.727 4.727 4.727 0.127 1 0 "[ ]" 1 144 1 15 GLU HA 1 16 CYS H 3.700 3.300 3.700 3.515 3.515 3.515 . 0 0 "[ ]" 1 145 1 16 CYS H 1 16 CYS HA 2.900 . 2.900 2.852 2.852 2.852 . 0 0 "[ ]" 1 146 1 16 CYS H 1 16 CYS QB 3.700 3.700 3.700 2.794 2.794 2.794 0.906 1 1 [+] 1 147 1 14 ASP QB 1 16 CYS H 5.000 3.700 5.000 4.960 4.960 4.960 . 0 0 "[ ]" 1 148 1 15 GLU QG 1 16 CYS H 3.700 2.900 3.700 4.180 4.180 4.180 0.480 1 0 "[ ]" 1 149 1 15 GLU QB 1 16 CYS H 2.900 . 2.900 2.377 2.377 2.377 . 0 0 "[ ]" 1 150 1 65 ASP H 1 66 LYS H 2.900 . 2.900 2.418 2.418 2.418 . 0 0 "[ ]" 1 151 1 65 ASP H 1 65 ASP HA 3.700 2.900 3.700 3.000 3.000 3.000 . 0 0 "[ ]" 1 152 1 63 LYS HA 1 65 ASP H 5.000 3.700 5.000 4.526 4.526 4.526 . 0 0 "[ ]" 1 153 1 65 ASP H 1 66 LYS HA 5.000 3.700 5.000 4.971 4.971 4.971 . 0 0 "[ ]" 1 154 1 64 GLY QA 1 65 ASP H 3.700 2.900 3.700 2.915 2.915 2.915 . 0 0 "[ ]" 1 155 1 65 ASP H 1 65 ASP QB 3.700 2.900 3.700 2.826 2.826 2.826 0.074 1 0 "[ ]" 1 156 1 31 ALA H 1 69 ILE H 2.900 . 2.900 3.007 3.007 3.007 0.107 1 0 "[ ]" 1 157 1 68 ASN HA 1 69 ILE H 2.900 . 2.900 2.406 2.406 2.406 . 0 0 "[ ]" 1 158 1 30 ILE HA 1 69 ILE H 5.000 3.700 5.000 4.099 4.099 4.099 . 0 0 "[ ]" 1 159 1 32 PRO HA 1 69 ILE H 2.900 . 2.900 2.887 2.887 2.887 . 0 0 "[ ]" 1 160 1 68 ASN HB2 1 69 ILE H 2.900 . 2.900 2.937 2.937 2.937 0.037 1 0 "[ ]" 1 161 1 68 ASN HB3 1 69 ILE H 2.900 . 2.900 2.693 2.693 2.693 . 0 0 "[ ]" 1 162 1 11 GLU H 1 12 GLU H 3.000 2.600 3.000 3.036 3.036 3.036 0.036 1 0 "[ ]" 1 163 1 9 GLY QA 1 11 GLU H 5.000 3.700 5.000 3.699 3.699 3.699 0.001 1 0 "[ ]" 1 164 1 11 GLU H 1 11 GLU HA 2.900 . 2.900 2.805 2.805 2.805 . 0 0 "[ ]" 1 165 1 10 PRO QD 1 11 GLU H 3.700 2.900 3.700 2.927 2.927 2.927 . 0 0 "[ ]" 1 166 1 11 GLU H 1 11 GLU HG3 2.900 . 2.900 2.186 2.186 2.186 . 0 0 "[ ]" 1 167 1 11 GLU H 1 11 GLU HG2 2.900 . 2.900 3.114 3.114 3.114 0.214 1 0 "[ ]" 1 168 1 10 PRO QB 1 11 GLU H 3.700 2.900 3.700 2.673 2.673 2.673 0.227 1 0 "[ ]" 1 169 1 11 GLU H 1 11 GLU QB 2.900 . 2.900 2.469 2.469 2.469 . 0 0 "[ ]" 1 170 1 10 PRO QG 1 11 GLU H 2.900 . 2.900 3.263 3.263 3.263 0.363 1 0 "[ ]" 1 171 1 40 LEU H 1 41 THR H 3.000 2.600 3.000 2.599 2.599 2.599 0.001 1 0 "[ ]" 1 172 1 41 THR H 1 42 LYS H 3.000 2.600 3.000 2.641 2.641 2.641 . 0 0 "[ ]" 1 173 1 41 THR H 1 43 LEU H 5.000 3.700 5.000 4.102 4.102 4.102 . 0 0 "[ ]" 1 174 1 41 THR H 1 41 THR HB 2.900 . 2.900 2.677 2.677 2.677 . 0 0 "[ ]" 1 175 1 40 LEU HA 1 41 THR H 3.700 3.300 3.700 3.410 3.410 3.410 . 0 0 "[ ]" 1 176 1 41 THR H 1 41 THR HA 2.900 . 2.900 2.974 2.974 2.974 0.074 1 0 "[ ]" 1 177 1 41 THR H 1 41 THR HG1 5.000 3.700 5.000 2.024 2.024 2.024 1.676 1 1 [+] 1 178 1 40 LEU QD 1 41 THR H 5.000 3.700 5.000 4.198 4.198 4.198 . 0 0 "[ ]" 1 179 1 77 LEU H 1 78 CYS H 3.000 2.600 3.000 2.687 2.687 2.687 . 0 0 "[ ]" 1 180 1 78 CYS H 1 80 LYS H 4.400 4.000 4.400 4.224 4.224 4.224 . 0 0 "[ ]" 1 181 1 77 LEU HA 1 78 CYS H 3.700 3.300 3.700 3.605 3.605 3.605 . 0 0 "[ ]" 1 182 1 75 LEU HA 1 78 CYS H 3.600 3.200 3.600 3.200 3.200 3.200 . 0 0 "[ ]" 1 183 1 76 THR HA 1 78 CYS H 4.600 4.200 4.600 4.614 4.614 4.614 0.014 1 0 "[ ]" 1 184 1 78 CYS H 1 78 CYS HA 2.900 . 2.900 2.834 2.834 2.834 . 0 0 "[ ]" 1 185 1 75 LEU QD 1 78 CYS H 5.000 3.700 5.000 4.446 4.446 4.446 . 0 0 "[ ]" 1 186 1 35 ASP H 1 36 THR H 3.000 2.600 3.000 2.807 2.807 2.807 . 0 0 "[ ]" 1 187 1 36 THR H 1 39 MET H 5.000 3.700 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1 188 1 36 THR H 1 36 THR HA 2.900 . 2.900 2.762 2.762 2.762 . 0 0 "[ ]" 1 189 1 35 ASP HA 1 36 THR H 3.700 3.300 3.700 3.646 3.646 3.646 . 0 0 "[ ]" 1 190 1 34 SER HA 1 36 THR H 4.600 4.200 4.600 4.686 4.686 4.686 0.086 1 0 "[ ]" 1 191 1 36 THR H 1 36 THR HB 2.900 . 2.900 2.764 2.764 2.764 . 0 0 "[ ]" 1 192 1 33 VAL HA 1 36 THR H 3.600 3.200 3.600 3.196 3.196 3.196 0.004 1 0 "[ ]" 1 193 1 35 ASP QB 1 36 THR H 3.700 3.700 3.700 2.645 2.645 2.645 1.055 1 1 [+] 1 194 1 36 THR H 1 36 THR HG1 5.000 3.700 5.000 3.148 3.148 3.148 0.552 1 1 [+] 1 195 1 33 VAL QG 1 36 THR H 5.000 3.700 5.000 4.452 4.452 4.452 . 0 0 "[ ]" 1 196 1 40 LEU H 1 42 LYS H 4.400 4.000 4.400 4.393 4.393 4.393 . 0 0 "[ ]" 1 197 1 37 MET HA 1 40 LEU H 3.600 3.200 3.600 3.681 3.681 3.681 0.081 1 0 "[ ]" 1 198 1 40 LEU H 1 40 LEU HA 2.900 . 2.900 2.976 2.976 2.976 0.076 1 0 "[ ]" 1 199 1 40 LEU H 1 40 LEU QD 5.000 3.700 5.000 2.637 2.637 2.637 1.063 1 1 [+] 1 200 1 68 ASN H 1 69 ILE H 5.000 3.700 5.000 4.374 4.374 4.374 . 0 0 "[ ]" 1 201 1 66 LYS H 1 68 ASN H 6.000 3.700 6.000 5.949 5.949 5.949 . 0 0 "[ ]" 1 202 1 68 ASN H 1 68 ASN HA 3.700 2.900 3.700 3.003 3.003 3.003 . 0 0 "[ ]" 1 203 1 68 ASN H 1 68 ASN HB2 5.000 3.700 5.000 3.317 3.317 3.317 0.383 1 0 "[ ]" 1 204 1 68 ASN H 1 68 ASN HB3 3.700 2.900 3.700 4.040 4.040 4.040 0.340 1 0 "[ ]" 1 205 1 20 PHE H 1 22 ILE H 4.400 4.000 4.400 4.375 4.375 4.375 . 0 0 "[ ]" 1 206 1 21 ASP HA 1 22 ILE H 3.700 3.300 3.700 3.473 3.473 3.473 . 0 0 "[ ]" 1 207 1 18 LYS HA 1 22 ILE H 5.000 3.700 5.000 4.389 4.389 4.389 . 0 0 "[ ]" 1 208 1 22 ILE H 1 22 ILE HA 2.900 . 2.900 3.036 3.036 3.036 0.136 1 0 "[ ]" 1 209 1 20 PHE HA 1 22 ILE H 4.600 4.200 4.600 4.374 4.374 4.374 . 0 0 "[ ]" 1 210 1 21 ASP QB 1 22 ILE H 3.700 2.900 3.700 2.821 2.821 2.821 0.079 1 0 "[ ]" 1 211 1 22 ILE H 1 22 ILE HB 3.700 2.900 3.700 2.880 2.880 2.880 0.020 1 0 "[ ]" 1 212 1 22 ILE H 1 22 ILE HG12 5.000 3.700 5.000 4.101 4.101 4.101 . 0 0 "[ ]" 1 213 1 22 ILE H 1 22 ILE HG13 3.700 2.900 3.700 2.895 2.895 2.895 0.005 1 0 "[ ]" 1 214 1 22 ILE H 1 22 ILE MG 3.700 2.900 3.700 4.011 4.011 4.011 0.311 1 0 "[ ]" 1 215 1 22 ILE H 1 22 ILE MD 5.000 3.700 5.000 4.044 4.044 4.044 . 0 0 "[ ]" 1 216 1 13 LYS H 1 14 ASP H 3.000 2.600 3.000 2.858 2.858 2.858 . 0 0 "[ ]" 1 217 1 14 ASP H 1 16 CYS H 4.400 4.000 4.400 4.351 4.351 4.351 . 0 0 "[ ]" 1 218 1 14 ASP H 1 17 MET H 5.000 3.700 5.000 4.897 4.897 4.897 . 0 0 "[ ]" 1 219 1 14 ASP H 1 14 ASP HA 2.900 . 2.900 2.943 2.943 2.943 0.043 1 0 "[ ]" 1 220 1 12 GLU HA 1 14 ASP H 4.600 4.200 4.600 4.215 4.215 4.215 . 0 0 "[ ]" 1 221 1 13 LYS HA 1 14 ASP H 3.700 3.300 3.700 3.625 3.625 3.625 . 0 0 "[ ]" 1 222 1 14 ASP H 1 14 ASP QB 2.900 . 2.900 2.351 2.351 2.351 . 0 0 "[ ]" 1 223 1 13 LYS QD 1 14 ASP H 5.000 3.700 5.000 4.190 4.190 4.190 . 0 0 "[ ]" 1 224 1 11 GLU HG3 1 14 ASP H 5.000 3.700 5.000 5.321 5.321 5.321 0.321 1 0 "[ ]" 1 225 1 11 GLU HG2 1 14 ASP H 5.000 3.700 5.000 4.123 4.123 4.123 . 0 0 "[ ]" 1 226 1 12 GLU QB 1 14 ASP H 5.000 3.700 5.000 4.911 4.911 4.911 . 0 0 "[ ]" 1 227 1 13 LYS QB 1 14 ASP H 2.900 . 2.900 2.519 2.519 2.519 . 0 0 "[ ]" 1 228 1 74 TRP H 1 75 LEU H 3.000 2.600 3.000 2.776 2.776 2.776 . 0 0 "[ ]" 1 229 1 75 LEU H 1 76 THR H 3.000 2.600 3.000 2.593 2.593 2.593 0.007 1 0 "[ ]" 1 230 1 73 GLU H 1 75 LEU H 4.400 4.000 4.400 4.454 4.454 4.454 0.054 1 0 "[ ]" 1 231 1 75 LEU H 1 77 LEU H 4.400 4.000 4.400 4.036 4.036 4.036 . 0 0 "[ ]" 1 232 1 74 TRP HD1 1 75 LEU H 5.000 3.700 5.000 4.114 4.114 4.114 . 0 0 "[ ]" 1 233 1 75 LEU H 1 75 LEU HA 3.700 2.900 3.700 2.986 2.986 2.986 . 0 0 "[ ]" 1 234 1 74 TRP QB 1 75 LEU H . 3.700 3.700 2.840 2.840 2.840 0.860 1 1 [+] 1 235 1 73 GLU QG 1 75 LEU H 5.000 3.700 5.000 5.200 5.200 5.200 0.200 1 0 "[ ]" 1 236 1 75 LEU H 1 75 LEU QB 2.900 . 2.900 2.461 2.461 2.461 . 0 0 "[ ]" 1 237 1 75 LEU H 1 75 LEU HG 5.500 3.700 5.500 4.362 4.362 4.362 . 0 0 "[ ]" 1 238 1 75 LEU H 1 75 LEU QD 5.000 3.700 5.000 3.998 3.998 3.998 . 0 0 "[ ]" 1 239 1 74 TRP HA 1 75 LEU H 3.700 3.300 3.700 3.585 3.585 3.585 . 0 0 "[ ]" 1 240 1 76 THR H 1 77 LEU H 3.000 2.600 3.000 2.604 2.604 2.604 . 0 0 "[ ]" 1 241 1 76 THR H 1 76 THR HB 5.000 3.700 5.000 3.745 3.745 3.745 . 0 0 "[ ]" 1 242 1 75 LEU HA 1 76 THR H 3.700 3.300 3.700 3.605 3.605 3.605 . 0 0 "[ ]" 1 243 1 73 GLU HA 1 76 THR H 3.600 3.200 3.600 3.647 3.647 3.647 0.047 1 0 "[ ]" 1 244 1 75 LEU QB 1 76 THR H 2.900 . 2.900 2.780 2.780 2.780 . 0 0 "[ ]" 1 245 1 76 THR H 1 76 THR HG1 2.900 . 2.900 2.030 2.030 2.030 . 0 0 "[ ]" 1 246 1 75 LEU QD 1 76 THR H 5.000 3.700 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 1 247 1 57 LYS H 1 59 ALA H 4.400 4.000 4.400 4.407 4.407 4.407 0.007 1 0 "[ ]" 1 248 1 55 ILE H 1 57 LYS H 4.400 4.000 4.400 4.501 4.501 4.501 0.101 1 0 "[ ]" 1 249 1 57 LYS H 1 58 GLU H 3.000 2.600 3.000 2.618 2.618 2.618 . 0 0 "[ ]" 1 250 1 56 MET HA 1 57 LYS H 3.700 3.300 3.700 3.520 3.520 3.520 . 0 0 "[ ]" 1 251 1 54 ALA HA 1 57 LYS H 3.600 3.200 3.600 3.542 3.542 3.542 . 0 0 "[ ]" 1 252 1 57 LYS H 1 57 LYS HA 2.900 . 2.900 2.960 2.960 2.960 0.060 1 0 "[ ]" 1 253 1 53 GLU HA 1 57 LYS H 5.000 3.700 5.000 3.864 3.864 3.864 . 0 0 "[ ]" 1 254 1 56 MET HG2 1 57 LYS H 5.000 3.700 5.000 5.159 5.159 5.159 0.159 1 0 "[ ]" 1 255 1 56 MET HG3 1 57 LYS H 5.000 3.700 5.000 4.407 4.407 4.407 . 0 0 "[ ]" 1 256 1 57 LYS H 1 57 LYS QB 2.900 . 2.900 2.311 2.311 2.311 . 0 0 "[ ]" 1 257 1 55 ILE HB 1 57 LYS H 5.000 3.700 5.000 4.772 4.772 4.772 . 0 0 "[ ]" 1 258 1 53 GLU H 1 54 ALA H 3.000 2.600 3.000 3.015 3.015 3.015 0.015 1 0 "[ ]" 1 259 1 53 GLU H 1 53 GLU HA 2.900 . 2.900 2.834 2.834 2.834 . 0 0 "[ ]" 1 260 1 52 THR HA 1 53 GLU H 3.700 3.300 3.700 3.581 3.581 3.581 . 0 0 "[ ]" 1 261 1 52 THR HB 1 53 GLU H 2.900 . 2.900 2.980 2.980 2.980 0.080 1 0 "[ ]" 1 262 1 52 THR HG1 1 53 GLU H 5.000 3.700 5.000 3.868 3.868 3.868 . 0 0 "[ ]" 1 263 1 53 GLU H 1 53 GLU HB3 3.700 2.900 3.700 3.480 3.480 3.480 . 0 0 "[ ]" 1 264 1 53 GLU H 1 53 GLU HB2 2.900 . 2.900 2.180 2.180 2.180 . 0 0 "[ ]" 1 265 1 42 LYS H 1 43 LEU H 2.900 . 2.900 2.674 2.674 2.674 . 0 0 "[ ]" 1 266 1 40 LEU H 1 43 LEU H 5.000 3.700 5.000 4.608 4.608 4.608 . 0 0 "[ ]" 1 267 1 43 LEU H 1 43 LEU HA 2.900 . 2.900 2.931 2.931 2.931 0.031 1 0 "[ ]" 1 268 1 42 LYS HA 1 43 LEU H 3.700 2.900 3.700 3.575 3.575 3.575 . 0 0 "[ ]" 1 269 1 43 LEU H 1 44 GLY HA2 5.000 3.700 5.000 5.069 5.069 5.069 0.069 1 0 "[ ]" 1 270 1 42 LYS QB 1 43 LEU H 3.700 2.900 3.700 2.743 2.743 2.743 0.157 1 0 "[ ]" 1 271 1 43 LEU H 1 43 LEU QB 2.900 . 2.900 1.997 1.997 1.997 . 0 0 "[ ]" 1 272 1 43 LEU H 1 43 LEU HG 3.700 2.900 3.700 4.175 4.175 4.175 0.475 1 0 "[ ]" 1 273 1 43 LEU H 1 43 LEU QD 3.700 3.700 3.700 3.557 3.557 3.557 0.143 1 0 "[ ]" 1 274 1 80 LYS H 1 82 VAL H 4.400 4.000 4.400 4.011 4.011 4.011 . 0 0 "[ ]" 1 275 1 80 LYS H 1 80 LYS HA 2.900 . 2.900 2.948 2.948 2.948 0.048 1 0 "[ ]" 1 276 1 79 SER HA 1 80 LYS H 3.700 3.300 3.700 3.530 3.530 3.530 . 0 0 "[ ]" 1 277 1 78 CYS HA 1 80 LYS H 4.600 4.200 4.600 4.308 4.308 4.308 . 0 0 "[ ]" 1 278 1 79 SER QB 1 80 LYS H 3.700 2.900 3.700 3.514 3.514 3.514 . 0 0 "[ ]" 1 279 1 80 LYS H 1 80 LYS QB 2.900 . 2.900 2.275 2.275 2.275 . 0 0 "[ ]" 1 280 1 80 LYS H 1 80 LYS QD 2.900 . 2.900 3.234 3.234 3.234 0.334 1 0 "[ ]" 1 281 1 80 LYS H 1 80 LYS QG 3.700 2.900 3.700 2.847 2.847 2.847 0.053 1 0 "[ ]" 1 282 1 80 LYS H 1 80 LYS QE 3.700 2.900 3.700 4.047 4.047 4.047 0.347 1 0 "[ ]" 1 283 1 28 GLU H 1 29 ASN H 2.900 . 2.900 1.810 1.810 1.810 . 0 0 "[ ]" 1 284 1 27 ALA H 1 28 GLU H 3.700 2.900 3.700 3.340 3.340 3.340 . 0 0 "[ ]" 1 285 1 28 GLU H 1 28 GLU HA 3.700 2.900 3.700 2.904 2.904 2.904 . 0 0 "[ ]" 1 286 1 27 ALA HA 1 28 GLU H 2.900 . 2.900 2.186 2.186 2.186 . 0 0 "[ ]" 1 287 1 26 ASN QB 1 28 GLU H 5.000 3.700 5.000 5.915 5.915 5.915 0.915 1 1 [+] 1 288 1 28 GLU H 1 28 GLU QG 2.900 . 2.900 3.608 3.608 3.608 0.708 1 1 [+] 1 289 1 28 GLU H 1 28 GLU QB 3.700 2.900 3.700 3.034 3.034 3.034 . 0 0 "[ ]" 1 290 1 27 ALA MB 1 28 GLU H 3.700 2.900 3.700 3.577 3.577 3.577 . 0 0 "[ ]" 1 291 1 12 GLU H 1 13 LYS H 3.000 2.600 3.000 2.729 2.729 2.729 . 0 0 "[ ]" 1 292 1 12 GLU HA 1 13 LYS H 3.700 3.300 3.700 3.519 3.519 3.519 . 0 0 "[ ]" 1 293 1 13 LYS H 1 13 LYS HA 3.700 2.900 3.700 2.894 2.894 2.894 0.006 1 0 "[ ]" 1 294 1 13 LYS H 1 13 LYS QE 5.000 3.700 5.000 4.563 4.563 4.563 . 0 0 "[ ]" 1 295 1 12 GLU QG 1 13 LYS H . 3.700 3.700 4.170 4.170 4.170 0.470 1 0 "[ ]" 1 296 1 12 GLU QB 1 13 LYS H 3.700 2.900 3.700 2.751 2.751 2.751 0.149 1 0 "[ ]" 1 297 1 13 LYS H 1 13 LYS QB 2.900 . 2.900 2.143 2.143 2.143 . 0 0 "[ ]" 1 298 1 13 LYS H 1 13 LYS QD 5.000 3.700 5.000 4.780 4.780 4.780 . 0 0 "[ ]" 1 299 1 13 LYS H 1 75 LEU QD 5.000 3.700 5.000 4.797 4.797 4.797 . 0 0 "[ ]" 1 300 1 24 ASP HA 1 25 ARG H 3.700 2.900 3.700 3.475 3.475 3.475 . 0 0 "[ ]" 1 301 1 25 ARG H 1 25 ARG HA 3.000 . 3.000 2.454 2.454 2.454 . 0 0 "[ ]" 1 302 1 23 PHE HA 1 25 ARG H 5.000 3.700 5.000 3.693 3.693 3.693 0.007 1 0 "[ ]" 1 303 1 23 PHE HB3 1 25 ARG H 5.000 3.700 5.000 5.246 5.246 5.246 0.246 1 0 "[ ]" 1 304 1 23 PHE HB2 1 25 ARG H 5.000 3.700 5.000 4.942 4.942 4.942 . 0 0 "[ ]" 1 305 1 24 ASP HB3 1 25 ARG H 5.000 3.700 5.000 3.698 3.698 3.698 0.002 1 0 "[ ]" 1 306 1 24 ASP HB2 1 25 ARG H 5.000 3.700 5.000 4.477 4.477 4.477 . 0 0 "[ ]" 1 307 1 25 ARG H 1 25 ARG QD 3.700 2.900 3.700 3.358 3.358 3.358 . 0 0 "[ ]" 1 308 1 25 ARG H 1 25 ARG QB 2.900 . 2.900 3.635 3.635 3.635 0.735 1 1 [+] 1 309 1 25 ARG H 1 25 ARG QG 3.700 2.900 3.700 3.402 3.402 3.402 . 0 0 "[ ]" 1 310 1 9 GLY H 1 12 GLU H 5.000 3.700 5.000 4.310 4.310 4.310 . 0 0 "[ ]" 1 311 1 9 GLY QA 1 12 GLU H . 3.700 3.700 3.932 3.932 3.932 0.232 1 0 "[ ]" 1 312 1 12 GLU H 1 12 GLU HA 3.000 . 3.000 2.883 2.883 2.883 . 0 0 "[ ]" 1 313 1 11 GLU HA 1 12 GLU H 3.700 3.300 3.700 3.300 3.300 3.300 . 0 0 "[ ]" 1 314 1 8 LEU QD 1 12 GLU H 5.000 3.700 5.000 4.497 4.497 4.497 . 0 0 "[ ]" 1 315 1 39 MET H 1 41 THR H 4.400 4.000 4.400 4.044 4.044 4.044 . 0 0 "[ ]" 1 316 1 39 MET H 1 40 LEU H 3.000 2.600 3.000 3.024 3.024 3.024 0.024 1 0 "[ ]" 1 317 1 37 MET HA 1 39 MET H 4.600 4.200 4.600 4.196 4.196 4.196 0.004 1 0 "[ ]" 1 318 1 38 ASP HA 1 39 MET H 3.700 3.300 3.700 3.506 3.506 3.506 . 0 0 "[ ]" 1 319 1 39 MET H 1 39 MET HA 3.700 2.900 3.700 2.891 2.891 2.891 0.009 1 0 "[ ]" 1 320 1 15 GLU H 1 17 MET H 4.400 4.000 4.400 4.450 4.450 4.450 0.050 1 0 "[ ]" 1 321 1 13 LYS H 1 15 GLU H 4.400 4.000 4.400 4.217 4.217 4.217 . 0 0 "[ ]" 1 322 1 15 GLU H 1 18 LYS H 5.000 3.700 5.000 4.561 4.561 4.561 . 0 0 "[ ]" 1 323 1 14 ASP HA 1 15 GLU H 3.700 3.300 3.700 3.546 3.546 3.546 . 0 0 "[ ]" 1 324 1 15 GLU H 1 15 GLU HA 3.000 . 3.000 2.891 2.891 2.891 . 0 0 "[ ]" 1 325 1 13 LYS HA 1 15 GLU H 4.600 4.200 4.600 4.555 4.555 4.555 . 0 0 "[ ]" 1 326 1 14 ASP QB 1 15 GLU H 2.900 2.900 2.900 2.488 2.488 2.488 0.412 1 0 "[ ]" 1 327 1 15 GLU H 1 15 GLU QG 2.900 . 2.900 2.671 2.671 2.671 . 0 0 "[ ]" 1 328 1 15 GLU H 1 15 GLU QB . 2.900 2.900 2.356 2.356 2.356 0.544 1 1 [+] 1 329 1 73 GLU H 1 74 TRP H 3.000 2.600 3.000 2.595 2.595 2.595 0.005 1 0 "[ ]" 1 330 1 73 GLU H 1 76 THR H 5.000 3.700 5.000 4.856 4.856 4.856 . 0 0 "[ ]" 1 331 1 73 GLU H 1 73 GLU HA 2.900 . 2.900 2.939 2.939 2.939 0.039 1 0 "[ ]" 1 332 1 72 GLU HA 1 73 GLU H 3.700 3.300 3.700 3.564 3.564 3.564 . 0 0 "[ ]" 1 333 1 31 ALA H 1 68 ASN HA 5.000 3.700 5.000 4.978 4.978 4.978 . 0 0 "[ ]" 1 334 1 30 ILE HA 1 31 ALA H 2.900 . 2.900 2.093 2.093 2.093 . 0 0 "[ ]" 1 335 1 29 ASN HA 1 31 ALA H 5.000 3.700 5.000 5.097 5.097 5.097 0.097 1 0 "[ ]" 1 336 1 31 ALA H 1 31 ALA MB 2.900 . 2.900 2.396 2.396 2.396 . 0 0 "[ ]" 1 337 1 46 THR H 1 47 TYR H 5.000 3.700 5.000 4.438 4.438 4.438 . 0 0 "[ ]" 1 338 1 47 TYR H 1 47 TYR QD 3.700 2.900 3.700 4.483 4.483 4.483 0.783 1 1 [+] 1 339 1 47 TYR H 1 47 TYR HA 3.700 2.900 3.700 2.986 2.986 2.986 . 0 0 "[ ]" 1 340 1 46 THR HA 1 47 TYR H 3.700 2.900 3.700 2.880 2.880 2.880 0.020 1 0 "[ ]" 1 341 1 47 TYR H 1 47 TYR QB . 2.900 2.900 2.707 2.707 2.707 0.193 1 0 "[ ]" 1 342 1 46 THR HB 1 47 TYR H 3.700 2.900 3.700 3.643 3.643 3.643 . 0 0 "[ ]" 1 343 1 46 THR HG1 1 47 TYR H 5.000 3.700 5.000 2.707 2.707 2.707 0.993 1 1 [+] 1 344 1 19 ILE H 1 20 PHE H 3.000 2.600 3.000 2.679 2.679 2.679 . 0 0 "[ ]" 1 345 1 20 PHE H 1 20 PHE QD 3.700 2.900 3.700 3.995 3.995 3.995 0.295 1 0 "[ ]" 1 346 1 20 PHE H 1 74 TRP HE1 3.700 2.900 3.700 3.563 3.563 3.563 . 0 0 "[ ]" 1 347 1 17 MET HA 1 20 PHE H 3.600 3.200 3.600 3.193 3.193 3.193 0.007 1 0 "[ ]" 1 348 1 18 LYS HA 1 20 PHE H 4.600 4.200 4.600 4.679 4.679 4.679 0.079 1 0 "[ ]" 1 349 1 20 PHE H 1 20 PHE HA 2.900 . 2.900 2.790 2.790 2.790 . 0 0 "[ ]" 1 350 1 20 PHE H 1 20 PHE QB 2.900 2.900 2.900 2.099 2.099 2.099 0.801 1 1 [+] 1 351 1 17 MET H 1 18 LYS H 3.000 2.600 3.000 2.601 2.601 2.601 . 0 0 "[ ]" 1 352 1 17 MET H 1 19 ILE H 4.400 4.000 4.400 4.407 4.407 4.407 0.007 1 0 "[ ]" 1 353 1 17 MET H 1 17 MET HA 3.700 2.900 3.700 2.951 2.951 2.951 . 0 0 "[ ]" 1 354 1 14 ASP HA 1 17 MET H 3.600 3.200 3.600 3.625 3.625 3.625 0.025 1 0 "[ ]" 1 355 1 15 GLU HA 1 17 MET H 4.600 4.200 4.600 4.724 4.724 4.724 0.124 1 0 "[ ]" 1 356 1 16 CYS HA 1 17 MET H 3.700 3.300 3.700 3.602 3.602 3.602 . 0 0 "[ ]" 1 357 1 16 CYS QB 1 17 MET H . 3.700 3.700 2.839 2.839 2.839 0.861 1 1 [+] 1 358 1 17 MET H 1 17 MET QG 3.700 2.900 3.700 4.174 4.174 4.174 0.474 1 0 "[ ]" 1 359 1 17 MET H 1 17 MET HB2 2.900 . 2.900 2.433 2.433 2.433 . 0 0 "[ ]" 1 360 1 17 MET H 1 17 MET HB3 3.700 2.900 3.700 3.176 3.176 3.176 . 0 0 "[ ]" 1 361 1 17 MET H 1 75 LEU QD 3.700 2.900 3.700 2.153 2.153 2.153 0.747 1 1 [+] 1 362 1 17 MET H 1 75 LEU QB 5.000 3.700 5.000 4.716 4.716 4.716 . 0 0 "[ ]" 1 363 1 27 ALA H 1 29 ASN H 5.000 3.700 5.000 4.690 4.690 4.690 . 0 0 "[ ]" 1 364 1 28 GLU HA 1 29 ASN H 3.700 2.900 3.700 3.496 3.496 3.496 . 0 0 "[ ]" 1 365 1 29 ASN H 1 29 ASN HA 2.900 . 2.900 2.382 2.382 2.382 . 0 0 "[ ]" 1 366 1 27 ALA HA 1 29 ASN H 5.000 3.700 5.000 3.860 3.860 3.860 . 0 0 "[ ]" 1 367 1 29 ASN H 1 29 ASN HB2 5.000 3.700 5.000 3.540 3.540 3.540 0.160 1 0 "[ ]" 1 368 1 29 ASN H 1 29 ASN HB3 3.700 2.900 3.700 4.085 4.085 4.085 0.385 1 0 "[ ]" 1 369 1 28 GLU QG 1 29 ASN H 3.700 2.900 3.700 2.673 2.673 2.673 0.227 1 0 "[ ]" 1 370 1 28 GLU QB 1 29 ASN H 5.000 3.700 5.000 3.217 3.217 3.217 0.483 1 0 "[ ]" 1 371 1 27 ALA MB 1 29 ASN H 5.000 3.700 5.000 5.063 5.063 5.063 0.063 1 0 "[ ]" 1 372 1 74 TRP H 1 74 TRP HA 2.900 . 2.900 2.916 2.916 2.916 0.016 1 0 "[ ]" 1 373 1 73 GLU HA 1 74 TRP H 3.700 3.300 3.700 3.552 3.552 3.552 . 0 0 "[ ]" 1 374 1 74 TRP H 1 74 TRP QB 2.900 2.900 2.900 2.198 2.198 2.198 0.702 1 1 [+] 1 375 1 73 GLU QG 1 74 TRP H 2.900 . 2.900 3.448 3.448 3.448 0.548 1 1 [+] 1 376 1 73 GLU HB2 1 74 TRP H 5.000 3.700 5.000 4.130 4.130 4.130 . 0 0 "[ ]" 1 377 1 73 GLU HB3 1 74 TRP H 3.700 2.900 3.700 2.896 2.896 2.896 0.004 1 0 "[ ]" 1 378 1 65 ASP HA 1 66 LYS H 5.000 2.900 5.000 3.523 3.523 3.523 . 0 0 "[ ]" 1 379 1 66 LYS H 1 66 LYS HA 3.700 2.900 3.700 2.957 2.957 2.957 . 0 0 "[ ]" 1 380 1 64 GLY QA 1 66 LYS H 5.000 3.700 5.000 3.910 3.910 3.910 . 0 0 "[ ]" 1 381 1 33 VAL H 1 35 ASP H 4.400 4.000 4.400 4.387 4.387 4.387 . 0 0 "[ ]" 1 382 1 35 ASP H 1 35 ASP HA 2.900 . 2.900 2.954 2.954 2.954 0.054 1 0 "[ ]" 1 383 1 34 SER HA 1 35 ASP H 3.700 3.300 3.700 3.500 3.500 3.500 . 0 0 "[ ]" 1 384 1 33 VAL HA 1 35 ASP H 4.600 4.200 4.600 4.202 4.202 4.202 . 0 0 "[ ]" 1 385 1 34 SER QB 1 35 ASP H 3.700 2.900 3.700 3.409 3.409 3.409 . 0 0 "[ ]" 1 386 1 35 ASP H 1 35 ASP QB 2.900 2.900 2.900 2.129 2.129 2.129 0.771 1 1 [+] 1 387 1 33 VAL HB 1 35 ASP H 5.000 3.700 5.000 5.078 5.078 5.078 0.078 1 0 "[ ]" 1 388 1 33 VAL QG 1 35 ASP H 5.000 3.700 5.000 4.251 4.251 4.251 . 0 0 "[ ]" 1 389 1 18 LYS H 1 19 ILE H 3.000 2.600 3.000 2.861 2.861 2.861 . 0 0 "[ ]" 1 390 1 16 CYS H 1 18 LYS H 4.400 4.000 4.400 3.998 3.998 3.998 0.002 1 0 "[ ]" 1 391 1 18 LYS H 1 20 PHE H 4.400 4.000 4.400 4.209 4.209 4.209 . 0 0 "[ ]" 1 392 1 17 MET HA 1 18 LYS H 3.700 3.300 3.700 3.517 3.517 3.517 . 0 0 "[ ]" 1 393 1 14 ASP HA 1 18 LYS H 5.000 3.700 5.000 3.863 3.863 3.863 . 0 0 "[ ]" 1 394 1 18 LYS H 1 18 LYS HA 2.900 . 2.900 2.845 2.845 2.845 . 0 0 "[ ]" 1 395 1 15 GLU HA 1 18 LYS H 3.600 3.200 3.600 3.384 3.384 3.384 . 0 0 "[ ]" 1 396 1 17 MET QG 1 18 LYS H 5.000 3.700 5.000 4.408 4.408 4.408 . 0 0 "[ ]" 1 397 1 17 MET HB2 1 18 LYS H 5.000 3.700 5.000 3.800 3.800 3.800 . 0 0 "[ ]" 1 398 1 17 MET HB3 1 18 LYS H 3.700 2.900 3.700 3.126 3.126 3.126 . 0 0 "[ ]" 1 399 1 18 LYS H 1 18 LYS HB3 2.900 . 2.900 2.912 2.912 2.912 0.012 1 0 "[ ]" 1 400 1 18 LYS H 1 18 LYS HB2 2.900 . 2.900 2.278 2.278 2.278 . 0 0 "[ ]" 1 401 1 18 LYS H 1 18 LYS QG 3.700 2.900 3.700 4.092 4.092 4.092 0.392 1 0 "[ ]" 1 402 1 18 LYS H 1 18 LYS QD 3.700 2.900 3.700 3.889 3.889 3.889 0.189 1 0 "[ ]" 1 403 1 55 ILE H 1 58 GLU H 5.000 3.700 5.000 4.948 4.948 4.948 . 0 0 "[ ]" 1 404 1 54 ALA H 1 55 ILE H 3.000 2.600 3.000 3.190 3.190 3.190 0.190 1 0 "[ ]" 1 405 1 54 ALA HA 1 55 ILE H 3.700 3.300 3.700 3.570 3.570 3.570 . 0 0 "[ ]" 1 406 1 53 GLU HA 1 55 ILE H 4.600 4.200 4.600 4.604 4.604 4.604 0.004 1 0 "[ ]" 1 407 1 55 ILE H 1 55 ILE HA 2.900 . 2.900 2.807 2.807 2.807 . 0 0 "[ ]" 1 408 1 54 ALA MB 1 55 ILE H 2.900 . 2.900 2.242 2.242 2.242 . 0 0 "[ ]" 1 409 1 55 ILE H 1 55 ILE HB 3.700 2.900 3.700 2.886 2.886 2.886 0.014 1 0 "[ ]" 1 410 1 55 ILE H 1 55 ILE MG 3.700 2.900 3.700 3.992 3.992 3.992 0.292 1 0 "[ ]" 1 411 1 55 ILE H 1 55 ILE QG 2.900 2.900 2.900 2.549 2.549 2.549 0.351 1 0 "[ ]" 1 412 1 55 ILE H 1 55 ILE MD 5.000 3.700 5.000 4.154 4.154 4.154 . 0 0 "[ ]" 1 413 1 27 ALA H 1 28 GLU HA 5.000 3.700 5.000 4.585 4.585 4.585 . 0 0 "[ ]" 1 414 1 27 ALA H 1 27 ALA HA 2.900 . 2.900 2.908 2.908 2.908 0.008 1 0 "[ ]" 1 415 1 25 ARG HA 1 27 ALA H 5.000 3.700 5.000 4.934 4.934 4.934 . 0 0 "[ ]" 1 416 1 26 ASN HA 1 27 ALA H 3.700 2.900 3.700 3.488 3.488 3.488 . 0 0 "[ ]" 1 417 1 26 ASN QB 1 27 ALA H 3.700 2.900 3.700 3.257 3.257 3.257 . 0 0 "[ ]" 1 418 1 27 ALA H 1 27 ALA MB 2.900 . 2.900 2.959 2.959 2.959 0.059 1 0 "[ ]" 1 419 1 27 ALA H 1 28 GLU QB 5.000 3.700 5.000 3.304 3.304 3.304 0.396 1 0 "[ ]" 1 420 1 27 ALA H 1 28 GLU QG 5.000 3.700 5.000 5.066 5.066 5.066 0.066 1 0 "[ ]" 1 421 1 54 ALA H 1 56 MET H 4.400 4.000 4.400 4.474 4.474 4.474 0.074 1 0 "[ ]" 1 422 1 54 ALA H 1 54 ALA HA 2.900 . 2.900 2.764 2.764 2.764 . 0 0 "[ ]" 1 423 1 53 GLU HA 1 54 ALA H 3.700 3.300 3.700 3.604 3.604 3.604 . 0 0 "[ ]" 1 424 1 52 THR HA 1 54 ALA H 4.600 4.200 4.600 4.192 4.192 4.192 0.008 1 0 "[ ]" 1 425 1 53 GLU QG 1 54 ALA H 5.000 3.700 5.000 4.354 4.354 4.354 . 0 0 "[ ]" 1 426 1 53 GLU HB3 1 54 ALA H 2.900 . 2.900 2.745 2.745 2.745 . 0 0 "[ ]" 1 427 1 53 GLU HB2 1 54 ALA H 2.900 . 2.900 2.967 2.967 2.967 0.067 1 0 "[ ]" 1 428 1 54 ALA H 1 54 ALA MB 2.900 . 2.900 2.167 2.167 2.167 . 0 0 "[ ]" 1 429 1 23 PHE H 1 24 ASP H 2.900 . 2.900 2.181 2.181 2.181 . 0 0 "[ ]" 1 430 1 24 ASP H 1 24 ASP HA 2.900 . 2.900 3.020 3.020 3.020 0.120 1 0 "[ ]" 1 431 1 21 ASP HA 1 24 ASP H 3.700 2.900 3.700 3.723 3.723 3.723 0.023 1 0 "[ ]" 1 432 1 23 PHE HA 1 24 ASP H 3.700 2.900 3.700 3.400 3.400 3.400 . 0 0 "[ ]" 1 433 1 22 ILE HA 1 24 ASP H 5.000 3.700 5.000 4.107 4.107 4.107 . 0 0 "[ ]" 1 434 1 20 PHE HA 1 24 ASP H 5.000 3.700 5.000 3.698 3.698 3.698 0.002 1 0 "[ ]" 1 435 1 23 PHE HB3 1 24 ASP H 5.000 3.700 5.000 3.988 3.988 3.988 . 0 0 "[ ]" 1 436 1 23 PHE HB2 1 24 ASP H 3.700 2.900 3.700 3.279 3.279 3.279 . 0 0 "[ ]" 1 437 1 24 ASP H 1 24 ASP HB3 2.900 . 2.900 2.446 2.446 2.446 . 0 0 "[ ]" 1 438 1 24 ASP H 1 24 ASP HB2 3.700 2.900 3.700 3.657 3.657 3.657 . 0 0 "[ ]" 1 439 1 22 ILE MG 1 24 ASP H 5.000 3.700 5.000 4.703 4.703 4.703 . 0 0 "[ ]" 1 440 1 42 LYS H 1 44 GLY H 5.000 3.700 5.000 4.133 4.133 4.133 . 0 0 "[ ]" 1 441 1 42 LYS H 1 42 LYS HA 2.900 . 2.900 2.977 2.977 2.977 0.077 1 0 "[ ]" 1 442 1 58 GLU H 1 59 ALA H 3.000 2.600 3.000 2.666 2.666 2.666 . 0 0 "[ ]" 1 443 1 59 ALA H 1 61 GLY H 5.000 3.700 5.000 5.359 5.359 5.359 0.359 1 0 "[ ]" 1 444 1 56 MET HA 1 59 ALA H 5.000 3.700 5.000 4.120 4.120 4.120 . 0 0 "[ ]" 1 445 1 58 GLU HA 1 59 ALA H 3.700 2.900 3.700 3.522 3.522 3.522 . 0 0 "[ ]" 1 446 1 58 GLU HG3 1 59 ALA H 2.900 . 2.900 2.742 2.742 2.742 . 0 0 "[ ]" 1 447 1 58 GLU HG2 1 59 ALA H 2.900 . 2.900 2.429 2.429 2.429 . 0 0 "[ ]" 1 448 1 58 GLU QB 1 59 ALA H 3.700 2.900 3.700 3.576 3.576 3.576 . 0 0 "[ ]" 1 449 1 59 ALA H 1 59 ALA MB 2.900 . 2.900 2.319 2.319 2.319 . 0 0 "[ ]" 1 450 1 55 ILE MG 1 59 ALA H 5.000 3.700 5.000 4.047 4.047 4.047 . 0 0 "[ ]" 1 451 1 38 ASP H 1 41 THR H 5.000 3.700 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 1 452 1 35 ASP H 1 38 ASP H 5.000 3.700 5.000 4.994 4.994 4.994 . 0 0 "[ ]" 1 453 1 81 TRP HA 1 82 VAL H 3.700 3.300 3.700 3.513 3.513 3.513 . 0 0 "[ ]" 1 454 1 80 LYS HA 1 82 VAL H 4.600 4.200 4.600 4.559 4.559 4.559 . 0 0 "[ ]" 1 455 1 82 VAL H 1 82 VAL HA 3.700 2.900 3.700 2.963 2.963 2.963 . 0 0 "[ ]" 1 456 1 78 CYS HA 1 82 VAL H 5.000 3.700 5.000 3.699 3.699 3.699 0.001 1 0 "[ ]" 1 457 1 82 VAL H 1 82 VAL HB 2.900 . 2.900 2.466 2.466 2.466 . 0 0 "[ ]" 1 458 1 82 VAL H 1 82 VAL QG 2.900 . 2.900 2.319 2.319 2.319 . 0 0 "[ ]" 1 459 1 33 VAL H 1 69 ILE H 5.000 3.700 5.000 5.145 5.145 5.145 0.145 1 0 "[ ]" 1 460 1 33 VAL H 1 68 ASN HA 3.700 2.900 3.700 3.788 3.788 3.788 0.088 1 0 "[ ]" 1 461 1 32 PRO HA 1 33 VAL H 2.900 . 2.900 2.592 2.592 2.592 . 0 0 "[ ]" 1 462 1 33 VAL H 1 33 VAL HA 3.700 2.900 3.700 2.884 2.884 2.884 0.016 1 0 "[ ]" 1 463 1 33 VAL H 1 33 VAL QG 2.900 . 2.900 1.790 1.790 1.790 0.010 1 0 "[ ]" 1 464 1 33 VAL H 1 33 VAL HB 3.700 2.900 3.700 3.743 3.743 3.743 0.043 1 0 "[ ]" 1 465 1 8 LEU H 1 8 LEU QD 3.700 3.700 3.700 3.470 3.470 3.470 0.230 1 0 "[ ]" 1 466 1 8 LEU H 1 8 LEU HG 3.700 2.900 3.700 4.755 4.755 4.755 1.055 1 1 [+] 1 467 1 8 LEU H 1 8 LEU QB 2.900 . 2.900 2.645 2.645 2.645 . 0 0 "[ ]" 1 468 1 76 THR HB 1 77 LEU H 3.700 2.900 3.700 3.868 3.868 3.868 0.168 1 0 "[ ]" 1 469 1 77 LEU H 1 77 LEU HA 2.900 . 2.900 2.960 2.960 2.960 0.060 1 0 "[ ]" 1 470 1 76 THR HA 1 77 LEU H 3.700 3.300 3.700 3.561 3.561 3.561 . 0 0 "[ ]" 1 471 1 76 THR HG1 1 77 LEU H 3.700 . 3.700 2.071 2.071 2.071 . 0 0 "[ ]" 1 472 1 77 LEU H 1 77 LEU MD1 5.000 3.700 5.000 4.430 4.430 4.430 . 0 0 "[ ]" 1 473 1 77 LEU H 1 77 LEU MD2 5.000 3.700 5.000 4.131 4.131 4.131 . 0 0 "[ ]" 1 474 1 24 ASP HA 1 74 TRP HE1 5.000 3.700 5.000 5.619 5.619 5.619 0.619 1 1 [+] 1 475 1 19 ILE HA 1 74 TRP HE1 5.000 3.700 5.000 4.819 4.819 4.819 . 0 0 "[ ]" 1 476 1 20 PHE HA 1 74 TRP HE1 2.900 . 2.900 2.447 2.447 2.447 . 0 0 "[ ]" 1 477 1 20 PHE QB 1 74 TRP HE1 3.700 3.700 3.700 3.916 3.916 3.916 0.216 1 0 "[ ]" 1 478 1 55 ILE HA 1 81 TRP HE1 5.000 3.700 5.000 4.192 4.192 4.192 . 0 0 "[ ]" 1 479 1 55 ILE HB 1 81 TRP HE1 5.000 3.700 5.000 5.631 5.631 5.631 0.631 1 1 [+] 1 480 1 55 ILE MG 1 81 TRP HE1 5.000 3.700 5.000 5.392 5.392 5.392 0.392 1 0 "[ ]" 1 481 1 55 ILE QG 1 81 TRP HE1 5.000 3.700 5.000 3.275 3.275 3.275 0.425 1 0 "[ ]" 1 482 1 52 THR H 1 55 ILE MD 5.000 3.700 5.000 4.988 4.988 4.988 . 0 0 "[ ]" 1 483 1 30 ILE HA 1 70 GLY QA 2.900 . 2.900 1.841 1.841 1.841 . 0 0 "[ ]" 1 484 1 32 PRO HA 1 68 ASN HA 2.900 . 2.900 1.905 1.905 1.905 . 0 0 "[ ]" 1 485 1 21 ASP H 1 74 TRP HE1 5.000 3.700 5.000 5.312 5.312 5.312 0.312 1 0 "[ ]" 1 486 1 26 ASN H 1 28 GLU QG 5.000 3.700 5.000 4.717 4.717 4.717 . 0 0 "[ ]" 1 487 1 31 ALA H 1 69 ILE HB 5.000 3.700 5.000 5.034 5.034 5.034 0.034 1 0 "[ ]" 1 488 1 31 ALA H 1 69 ILE QG 5.000 3.700 5.000 3.295 3.295 3.295 0.405 1 0 "[ ]" 1 489 1 55 ILE MD 1 81 TRP HE3 3.700 2.900 3.700 2.738 2.738 2.738 0.162 1 0 "[ ]" 1 490 1 55 ILE QG 1 81 TRP HD1 3.700 3.700 3.700 3.006 3.006 3.006 0.694 1 1 [+] 1 491 1 55 ILE MD 1 81 TRP HD1 3.700 2.900 3.700 3.827 3.827 3.827 0.127 1 0 "[ ]" 1 492 1 55 ILE MG 1 81 TRP HD1 5.000 3.700 5.000 4.928 4.928 4.928 . 0 0 "[ ]" 1 493 1 77 LEU MD1 1 81 TRP HD1 3.700 2.900 3.700 3.892 3.892 3.892 0.192 1 0 "[ ]" 1 494 1 77 LEU MD2 1 81 TRP HD1 3.700 2.900 3.700 3.653 3.653 3.653 . 0 0 "[ ]" 1 495 1 77 LEU HG 1 81 TRP HD1 2.900 . 2.900 2.906 2.906 2.906 0.006 1 0 "[ ]" 1 496 1 22 ILE MG 1 23 PHE QD 3.700 2.900 3.700 2.889 2.889 2.889 0.011 1 0 "[ ]" 1 497 1 20 PHE QD 1 21 ASP HA 3.700 2.900 3.700 4.577 4.577 4.577 0.877 1 1 [+] 1 498 1 23 PHE QD 1 24 ASP HA 5.000 3.700 5.000 6.196 6.196 6.196 1.196 1 1 [+] 1 499 1 23 PHE QD 1 35 ASP HA 2.900 . 2.900 3.195 3.195 3.195 0.295 1 0 "[ ]" 1 500 1 52 THR HA 1 55 ILE MD 3.700 2.900 3.700 3.088 3.088 3.088 . 0 0 "[ ]" 1 501 1 52 THR HA 1 55 ILE HB 3.700 2.900 3.700 2.891 2.891 2.891 0.009 1 0 "[ ]" 1 502 1 52 THR HB 1 55 ILE MG 5.000 3.700 5.000 5.258 5.258 5.258 0.258 1 0 "[ ]" 1 503 1 52 THR HA 1 55 ILE MG 5.000 3.700 5.000 4.273 4.273 4.273 . 0 0 "[ ]" 1 504 1 54 ALA MB 1 55 ILE QG 5.000 3.700 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1 505 1 55 ILE MD 1 56 MET ME 3.700 2.900 3.700 3.299 3.299 3.299 . 0 0 "[ ]" 1 506 1 55 ILE QG 1 56 MET ME 3.700 2.900 3.700 4.283 4.283 4.283 0.583 1 1 [+] 1 507 1 55 ILE MG 1 56 MET ME 3.700 2.900 3.700 3.451 3.451 3.451 . 0 0 "[ ]" 1 508 1 55 ILE HB 1 56 MET ME 3.700 2.900 3.700 3.158 3.158 3.158 . 0 0 "[ ]" 1 509 1 55 ILE MG 1 77 LEU MD1 2.900 . 2.900 2.679 2.679 2.679 . 0 0 "[ ]" 1 510 1 55 ILE MG 1 77 LEU MD2 2.900 . 2.900 1.789 1.789 1.789 0.011 1 0 "[ ]" 1 511 1 40 LEU H 1 74 TRP HZ3 5.000 3.700 5.000 5.177 5.177 5.177 0.177 1 0 "[ ]" 1 512 1 40 LEU H 1 74 TRP HH2 5.000 3.700 5.000 4.226 4.226 4.226 . 0 0 "[ ]" 1 513 1 21 ASP H 1 23 PHE H 4.400 4.000 4.400 4.124 4.124 4.124 . 0 0 "[ ]" 1 514 1 81 TRP HD1 1 82 VAL H 5.000 3.700 5.000 5.169 5.169 5.169 0.169 1 0 "[ ]" 1 515 1 55 ILE H 1 81 TRP HD1 5.500 3.700 5.500 5.448 5.448 5.448 . 0 0 "[ ]" 1 516 1 47 TYR QD 1 48 THR H 5.000 3.700 5.000 3.651 3.651 3.651 0.049 1 0 "[ ]" 1 517 1 11 GLU H 1 13 LYS H 4.400 4.000 4.400 4.594 4.594 4.594 0.194 1 0 "[ ]" 1 518 1 17 MET HA 1 20 PHE QD 3.700 2.900 3.700 3.809 3.809 3.809 0.109 1 0 "[ ]" 1 519 1 20 PHE QD 1 74 TRP QB 3.700 3.700 3.700 2.014 2.014 2.014 1.686 1 1 [+] 1 520 1 20 PHE HA 1 23 PHE QD 3.700 2.900 3.700 5.358 5.358 5.358 1.658 1 1 [+] 1 521 1 47 TYR QE 1 55 ILE MD 5.000 3.700 5.000 3.496 3.496 3.496 0.204 1 0 "[ ]" 1 522 1 47 TYR QD 1 55 ILE MD 5.000 3.700 5.000 2.411 2.411 2.411 1.289 1 1 [+] 1 523 1 23 PHE H 1 74 TRP HE1 5.000 3.700 5.000 4.244 4.244 4.244 . 0 0 "[ ]" 1 524 1 47 TYR QD 1 56 MET ME 5.000 3.700 5.000 3.709 3.709 3.709 . 0 0 "[ ]" 1 525 1 47 TYR QE 1 56 MET ME 5.000 3.700 5.000 5.082 5.082 5.082 0.082 1 0 "[ ]" 1 526 1 17 MET ME 1 20 PHE QD 2.900 . 2.900 2.484 2.484 2.484 . 0 0 "[ ]" 1 527 1 17 MET ME 1 20 PHE QE 2.900 . 2.900 3.882 3.882 3.882 0.982 1 1 [+] 1 528 1 17 MET ME 1 20 PHE HZ 5.000 3.700 5.000 5.056 5.056 5.056 0.056 1 0 "[ ]" 1 529 1 8 LEU QD 1 9 GLY QA . 3.700 3.700 2.576 2.576 2.576 1.124 1 1 [+] 1 530 1 77 LEU MD1 1 81 TRP HE1 5.000 3.700 5.000 4.473 4.473 4.473 . 0 0 "[ ]" 1 531 1 77 LEU MD2 1 81 TRP HE1 5.000 3.700 5.000 4.857 4.857 4.857 . 0 0 "[ ]" 1 532 1 70 GLY H 1 71 PRO QD 5.000 3.700 5.000 3.549 3.549 3.549 0.151 1 0 "[ ]" 1 533 1 33 VAL QG 1 60 ARG H 2.900 . 2.900 1.881 1.881 1.881 . 0 0 "[ ]" 1 534 1 24 ASP HB2 1 29 ASN HD22 5.000 3.700 5.000 4.837 4.837 4.837 . 0 0 "[ ]" 1 535 1 24 ASP HB2 1 29 ASN HD21 5.000 3.700 5.000 3.696 3.696 3.696 0.004 1 0 "[ ]" 1 536 1 25 ARG QG 1 29 ASN HD21 5.000 3.700 5.000 5.498 5.498 5.498 0.498 1 0 "[ ]" 1 537 1 26 ASN QD 1 28 GLU QB 5.000 3.700 5.000 4.429 4.429 4.429 . 0 0 "[ ]" 1 538 1 32 PRO HA 1 68 ASN QD 5.000 3.700 5.000 4.833 4.833 4.833 . 0 0 "[ ]" 1 539 1 30 ILE MD 1 68 ASN QD 3.700 2.900 3.700 2.051 2.051 2.051 0.849 1 1 [+] 1 540 1 30 ILE MG 1 68 ASN QD 5.000 3.700 5.000 3.483 3.483 3.483 0.217 1 0 "[ ]" 1 541 1 13 LYS QD 1 16 CYS H 5.000 3.700 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1 542 1 16 CYS H 1 75 LEU QD 5.000 3.700 5.000 4.058 4.058 4.058 . 0 0 "[ ]" 1 543 1 40 LEU QD 1 43 LEU H 5.000 3.700 5.000 4.397 4.397 4.397 . 0 0 "[ ]" 1 544 1 20 PHE QE 1 31 ALA H 4.000 3.700 4.000 4.140 4.140 4.140 0.140 1 0 "[ ]" 1 545 1 20 PHE QD 1 31 ALA H 5.000 3.700 5.000 6.176 6.176 6.176 1.176 1 1 [+] 1 546 1 74 TRP HA 1 77 LEU H 3.600 3.200 3.600 3.831 3.831 3.831 0.231 1 0 "[ ]" 1 547 1 56 MET HA 1 58 GLU H 4.600 4.200 4.600 4.548 4.548 4.548 . 0 0 "[ ]" 1 548 1 47 TYR H 1 56 MET ME 3.700 2.900 3.700 3.472 3.472 3.472 . 0 0 "[ ]" 1 549 1 47 TYR H 1 48 THR H 5.000 3.700 5.000 3.691 3.691 3.691 0.009 1 0 "[ ]" 1 550 1 17 MET ME 1 20 PHE H 5.000 3.700 5.000 4.792 4.792 4.792 . 0 0 "[ ]" 1 551 1 22 ILE MG 1 23 PHE HZ 5.000 3.700 5.000 4.511 4.511 4.511 . 0 0 "[ ]" 1 552 1 22 ILE MG 1 23 PHE QE 3.700 2.900 3.700 2.627 2.627 2.627 0.273 1 0 "[ ]" 1 553 1 22 ILE MG 1 23 PHE H 5.000 3.700 5.000 3.556 3.556 3.556 0.144 1 0 "[ ]" 1 554 1 43 LEU QD 1 74 TRP HH2 5.000 3.700 5.000 3.898 3.898 3.898 . 0 0 "[ ]" 1 555 1 43 LEU QD 1 74 TRP HZ2 5.000 3.700 5.000 4.337 4.337 4.337 . 0 0 "[ ]" 1 556 1 54 ALA MB 1 81 TRP HH2 5.000 3.700 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1 557 1 54 ALA MB 1 81 TRP HZ2 3.700 2.900 3.700 3.592 3.592 3.592 . 0 0 "[ ]" 1 558 1 33 VAL HA 1 37 MET ME 5.000 3.700 5.000 3.188 3.188 3.188 0.512 1 1 [+] 1 559 1 61 GLY H 1 64 GLY QA 3.700 2.900 3.700 5.074 5.074 5.074 1.374 1 1 [+] 1 560 1 61 GLY H 1 62 PRO QD 5.000 3.700 5.000 4.193 4.193 4.193 . 0 0 "[ ]" 1 561 1 40 LEU QD 1 46 THR H 5.000 3.700 5.000 4.744 4.744 4.744 . 0 0 "[ ]" 1 562 1 60 ARG HA 1 68 ASN H 5.000 3.700 5.000 5.030 5.030 5.030 0.030 1 0 "[ ]" 1 563 1 59 ALA MB 1 77 LEU MD1 3.700 2.900 3.700 3.641 3.641 3.641 . 0 0 "[ ]" 1 564 1 59 ALA MB 1 77 LEU MD2 5.000 3.700 5.000 3.867 3.867 3.867 . 0 0 "[ ]" 1 565 1 31 ALA H 1 70 GLY QA 3.700 2.900 3.700 2.841 2.841 2.841 0.059 1 0 "[ ]" 1 566 1 31 ALA H 1 32 PRO HA 5.000 3.700 5.000 4.950 4.950 4.950 . 0 0 "[ ]" 1 567 1 19 ILE HB 1 74 TRP HE1 5.000 3.700 5.000 5.023 5.023 5.023 0.023 1 0 "[ ]" 1 568 1 19 ILE MD 1 74 TRP HE1 5.000 3.700 5.000 4.058 4.058 4.058 . 0 0 "[ ]" 1 569 1 19 ILE MG 1 74 TRP HE1 2.900 . 2.900 2.946 2.946 2.946 0.046 1 0 "[ ]" 1 570 1 19 ILE QG 1 74 TRP HE1 3.700 2.900 3.700 2.378 2.378 2.378 0.522 1 1 [+] 1 571 1 19 ILE MD 1 74 TRP HH2 3.700 2.900 3.700 3.420 3.420 3.420 . 0 0 "[ ]" 1 572 1 19 ILE MD 1 74 TRP HZ3 5.000 3.700 5.000 5.199 5.199 5.199 0.199 1 0 "[ ]" 1 573 1 19 ILE MD 1 74 TRP HZ2 2.900 . 2.900 2.445 2.445 2.445 . 0 0 "[ ]" 1 574 1 19 ILE MD 1 39 MET H 5.000 3.700 5.000 4.198 4.198 4.198 . 0 0 "[ ]" 1 575 1 19 ILE MD 1 38 ASP QB 3.700 3.700 3.700 4.479 4.479 4.479 0.779 1 1 [+] 1 576 1 23 PHE QD 1 38 ASP QB 2.900 2.900 2.900 4.288 4.288 4.288 1.388 1 1 [+] 1 577 1 20 PHE QD 1 75 LEU QB 3.700 2.900 3.700 3.405 3.405 3.405 . 0 0 "[ ]" 1 578 1 20 PHE QD 1 75 LEU HG 3.700 2.900 3.700 5.147 5.147 5.147 1.447 1 1 [+] 1 579 1 30 ILE HB 1 70 GLY H 3.700 2.900 3.700 4.214 4.214 4.214 0.514 1 1 [+] 1 580 1 69 ILE HB 1 70 GLY H 2.900 . 2.900 3.395 3.395 3.395 0.495 1 0 "[ ]" 1 581 1 69 ILE QG 1 70 GLY H 5.000 3.700 5.000 4.094 4.094 4.094 . 0 0 "[ ]" 1 582 1 69 ILE MG 1 70 GLY H 5.000 3.700 5.000 3.951 3.951 3.951 . 0 0 "[ ]" 1 583 1 30 ILE H 1 70 GLY QA 5.000 3.700 5.000 3.785 3.785 3.785 . 0 0 "[ ]" 1 584 1 31 ALA H 1 69 ILE MG 5.000 3.700 5.000 5.029 5.029 5.029 0.029 1 0 "[ ]" 1 585 1 31 ALA HA 1 69 ILE H 5.000 3.700 5.000 4.424 4.424 4.424 . 0 0 "[ ]" 1 586 1 52 THR HG1 1 81 TRP HB2 5.000 3.700 5.000 4.169 4.169 4.169 . 0 0 "[ ]" 1 587 1 52 THR HG1 1 81 TRP HB3 3.700 2.900 3.700 3.312 3.312 3.312 . 0 0 "[ ]" 1 588 1 18 LYS HA 1 21 ASP QB 3.700 3.700 3.700 2.581 2.581 2.581 1.119 1 1 [+] 1 589 1 11 GLU HA 1 14 ASP QB 5.000 3.700 5.000 3.294 3.294 3.294 0.406 1 0 "[ ]" 1 590 1 14 ASP HA 1 17 MET HB2 5.000 3.700 5.000 3.848 3.848 3.848 . 0 0 "[ ]" 1 591 1 14 ASP HA 1 17 MET HB3 5.000 3.700 5.000 3.697 3.697 3.697 0.003 1 0 "[ ]" 1 592 1 21 ASP HA 1 23 PHE H 4.600 4.200 4.600 4.614 4.614 4.614 0.014 1 0 "[ ]" 1 593 1 19 ILE HA 1 43 LEU QD . 3.700 3.700 3.157 3.157 3.157 0.543 1 1 [+] 1 594 1 19 ILE QG 1 43 LEU QD 5.000 3.700 5.000 2.965 2.965 2.965 0.735 1 1 [+] 1 595 1 23 PHE QE 1 35 ASP QB 5.000 3.700 5.000 3.479 3.479 3.479 0.221 1 0 "[ ]" 1 596 1 56 MET HA 1 59 ALA MB 3.700 2.900 3.700 3.421 3.421 3.421 . 0 0 "[ ]" 1 597 1 30 ILE HA 1 71 PRO QD 5.000 3.700 5.000 4.189 4.189 4.189 . 0 0 "[ ]" 1 598 1 29 ASN HB2 1 71 PRO QD 5.000 3.700 5.000 3.368 3.368 3.368 0.332 1 0 "[ ]" 1 599 1 47 TYR QE 1 81 TRP HE3 3.700 2.900 3.700 5.276 5.276 5.276 1.576 1 1 [+] 1 600 1 47 TYR QD 1 81 TRP HE3 5.000 3.700 5.000 3.817 3.817 3.817 . 0 0 "[ ]" 1 601 1 47 TYR QD 1 81 TRP HH2 5.000 3.700 5.000 6.769 6.769 6.769 1.769 1 1 [+] 1 602 1 23 PHE QD 1 74 TRP HH2 5.000 3.700 5.000 4.192 4.192 4.192 . 0 0 "[ ]" 1 603 1 23 PHE QD 1 74 TRP HZ3 5.000 3.700 5.000 5.985 5.985 5.985 0.985 1 1 [+] 1 604 1 20 PHE QD 1 74 TRP H 5.000 3.700 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1 605 1 20 PHE QD 1 74 TRP HE1 2.900 . 2.900 3.766 3.766 3.766 0.866 1 1 [+] 1 606 1 47 TYR QD 1 52 THR H 5.000 3.700 5.000 5.803 5.803 5.803 0.803 1 1 [+] 1 607 1 48 THR H 1 81 TRP HZ3 5.000 3.700 5.000 3.702 3.702 3.702 . 0 0 "[ ]" 1 608 1 24 ASP HA 1 28 GLU HA 5.000 3.700 5.000 5.560 5.560 5.560 0.560 1 1 [+] 1 609 1 52 THR HA 1 56 MET ME 3.700 2.900 3.700 3.769 3.769 3.769 0.069 1 0 "[ ]" 1 610 1 47 TYR HA 1 56 MET ME 5.000 3.700 5.000 5.254 5.254 5.254 0.254 1 0 "[ ]" 1 611 1 52 THR HG1 1 56 MET ME 3.700 2.900 3.700 2.010 2.010 2.010 0.890 1 1 [+] 1 612 1 17 MET ME 1 75 LEU QD 5.000 3.700 5.000 2.243 2.243 2.243 1.457 1 1 [+] 1 613 1 34 SER HA 1 37 MET ME 3.700 2.900 3.700 3.714 3.714 3.714 0.014 1 0 "[ ]" 1 614 1 34 SER QB 1 37 MET ME 5.000 3.700 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 1 615 1 22 ILE MD 1 42 LYS QE 5.000 3.700 5.000 5.168 5.168 5.168 0.168 1 0 "[ ]" 1 616 1 22 ILE MG 1 42 LYS QE 5.000 3.700 5.000 5.097 5.097 5.097 0.097 1 0 "[ ]" 1 617 1 36 THR H 1 59 ALA MB 5.000 3.700 5.000 4.624 4.624 4.624 . 0 0 "[ ]" 1 618 1 20 PHE QE 1 30 ILE HA 5.000 3.700 5.000 4.715 4.715 4.715 . 0 0 "[ ]" 1 619 1 20 PHE QD 1 24 ASP H 5.000 3.700 5.000 5.727 5.727 5.727 0.727 1 1 [+] 1 620 1 32 PRO HD3 1 68 ASN HA 5.000 3.700 5.000 4.546 4.546 4.546 . 0 0 "[ ]" 1 621 1 32 PRO HB3 1 68 ASN HA 3.700 2.900 3.700 3.112 3.112 3.112 . 0 0 "[ ]" 1 622 1 32 PRO HA 1 68 ASN HB2 3.700 2.900 3.700 3.801 3.801 3.801 0.101 1 0 "[ ]" 1 623 1 32 PRO HA 1 68 ASN HB3 2.900 . 2.900 2.277 2.277 2.277 . 0 0 "[ ]" 1 624 1 23 PHE QD 1 39 MET H 3.700 2.900 3.700 4.386 4.386 4.386 0.686 1 1 [+] 1 625 1 23 PHE QE 1 39 MET H 2.900 . 2.900 2.806 2.806 2.806 . 0 0 "[ ]" 1 626 1 55 ILE HA 1 77 LEU MD1 2.900 . 2.900 2.350 2.350 2.350 . 0 0 "[ ]" 1 627 1 55 ILE HA 1 77 LEU MD2 3.700 2.900 3.700 2.976 2.976 2.976 . 0 0 "[ ]" 1 628 1 46 THR HA 1 47 TYR QE 5.000 3.700 5.000 6.025 6.025 6.025 1.025 1 1 [+] 1 629 1 46 THR HA 1 47 TYR QD 3.700 2.900 3.700 5.268 5.268 5.268 1.568 1 1 [+] 1 630 1 55 ILE HB 1 81 TRP HD1 6.000 3.700 6.000 6.003 6.003 6.003 0.003 1 0 "[ ]" 1 631 1 13 LYS HA 1 82 VAL QG 5.000 3.700 5.000 4.928 4.928 4.928 . 0 0 "[ ]" 1 632 1 13 LYS QG 1 82 VAL QG 5.000 3.700 5.000 5.476 5.476 5.476 0.476 1 0 "[ ]" 1 633 1 20 PHE QE 1 70 GLY H 5.000 3.700 5.000 5.332 5.332 5.332 0.332 1 0 "[ ]" 1 634 1 75 LEU QD 1 79 SER H 5.000 3.700 5.000 2.731 2.731 2.731 0.969 1 1 [+] 1 635 1 71 PRO QD 1 72 GLU H 3.700 3.700 3.700 2.944 2.944 2.944 0.756 1 1 [+] 1 636 1 19 ILE MD 1 40 LEU H 5.000 3.700 5.000 5.101 5.101 5.101 0.101 1 0 "[ ]" 1 637 1 36 THR H 1 74 TRP HZ3 5.000 3.700 5.000 5.159 5.159 5.159 0.159 1 0 "[ ]" 1 638 1 54 ALA MB 1 81 TRP HE1 3.700 2.900 3.700 3.174 3.174 3.174 . 0 0 "[ ]" 1 639 1 40 LEU QD 1 74 TRP HH2 5.000 3.700 5.000 2.886 2.886 2.886 0.814 1 1 [+] 1 640 1 20 PHE QE 1 29 ASN HA 2.900 . 2.900 2.802 2.802 2.802 . 0 0 "[ ]" 1 641 1 33 VAL H 1 60 ARG H 5.000 3.700 5.000 4.411 4.411 4.411 . 0 0 "[ ]" 1 642 1 70 GLY QA 1 71 PRO QD 2.900 . 2.900 1.920 1.920 1.920 . 0 0 "[ ]" 1 643 1 20 PHE QE 1 69 ILE MD 5.000 3.700 5.000 4.761 4.761 4.761 . 0 0 "[ ]" 1 644 1 15 GLU QB 1 47 TYR QE 5.000 3.700 5.000 5.869 5.869 5.869 0.869 1 1 [+] 1 645 1 39 MET H 1 74 TRP HH2 5.000 3.700 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 1 646 1 19 ILE QG 1 39 MET H 5.000 3.700 5.000 5.720 5.720 5.720 0.720 1 1 [+] 1 647 1 40 LEU QD 1 47 TYR QE 5.000 3.700 5.000 2.104 2.104 2.104 1.596 1 1 [+] 1 648 1 12 GLU QB 1 47 TYR QE 5.000 3.700 5.000 4.865 4.865 4.865 . 0 0 "[ ]" 1 649 1 39 MET HA 1 74 TRP HH2 5.000 3.700 5.000 4.451 4.451 4.451 . 0 0 "[ ]" 1 650 1 23 PHE QD 1 35 ASP QB 3.700 2.900 3.700 1.927 1.927 1.927 0.973 1 1 [+] 1 651 1 33 VAL QG 1 59 ALA MB 2.900 . 2.900 2.473 2.473 2.473 . 0 0 "[ ]" 1 652 1 33 VAL HA 1 59 ALA MB 3.700 2.900 3.700 3.045 3.045 3.045 . 0 0 "[ ]" 1 653 1 17 MET ME 1 72 GLU HB3 5.000 3.700 5.000 4.909 4.909 4.909 . 0 0 "[ ]" 1 654 1 17 MET ME 1 72 GLU HB2 5.000 3.700 5.000 5.002 5.002 5.002 0.002 1 0 "[ ]" 1 655 1 59 ALA H 1 77 LEU MD1 5.000 3.700 5.000 3.789 3.789 3.789 . 0 0 "[ ]" 1 656 1 59 ALA H 1 77 LEU MD2 5.000 3.700 5.000 4.849 4.849 4.849 . 0 0 "[ ]" 1 657 1 59 ALA H 1 73 GLU QG 5.000 3.700 5.000 5.597 5.597 5.597 0.597 1 1 [+] 1 658 1 33 VAL H 1 61 GLY QA 6.000 3.700 6.000 7.303 7.303 7.303 1.303 1 1 [+] 1 659 1 33 VAL H 1 60 ARG HB2 3.700 2.900 3.700 3.375 3.375 3.375 . 0 0 "[ ]" 1 660 1 33 VAL H 1 60 ARG HB3 5.000 3.700 5.000 5.105 5.105 5.105 0.105 1 0 "[ ]" 1 661 1 20 PHE HZ 1 24 ASP HA 5.000 3.700 5.000 4.715 4.715 4.715 . 0 0 "[ ]" 1 662 1 23 PHE HZ 1 38 ASP HA 5.000 3.700 5.000 5.107 5.107 5.107 0.107 1 0 "[ ]" 1 663 1 23 PHE HZ 1 35 ASP HA 5.000 3.700 5.000 4.848 4.848 4.848 . 0 0 "[ ]" 1 664 1 23 PHE HZ 1 38 ASP QB 3.700 2.900 3.700 2.773 2.773 2.773 0.127 1 0 "[ ]" 1 665 1 23 PHE QE 1 38 ASP QB 2.900 . 2.900 2.279 2.279 2.279 . 0 0 "[ ]" 1 666 1 48 THR H 1 52 THR H 5.000 3.700 5.000 3.708 3.708 3.708 . 0 0 "[ ]" 1 667 1 47 TYR QB 1 52 THR H 5.000 3.700 5.000 4.111 4.111 4.111 . 0 0 "[ ]" 1 668 1 47 TYR QD 1 52 THR HG1 2.900 . 2.900 1.880 1.880 1.880 . 0 0 "[ ]" 1 669 1 61 GLY QA 1 67 LYS HA 5.000 3.700 5.000 5.121 5.121 5.121 0.121 1 0 "[ ]" 1 670 1 16 CYS H 1 43 LEU QD 5.000 3.700 5.000 4.303 4.303 4.303 . 0 0 "[ ]" 1 671 1 48 THR H 1 51 GLU H 6.000 3.700 6.000 5.897 5.897 5.897 . 0 0 "[ ]" 1 672 1 9 GLY QA 1 13 LYS H 5.000 3.700 5.000 6.160 6.160 6.160 1.160 1 1 [+] 1 673 1 20 PHE HZ 1 31 ALA H 5.000 3.700 5.000 4.489 4.489 4.489 . 0 0 "[ ]" 1 674 1 32 PRO QG 1 35 ASP H 2.900 . 2.900 3.070 3.070 3.070 0.170 1 0 "[ ]" 1 675 1 32 PRO HB3 1 35 ASP H 5.000 3.700 5.000 5.038 5.038 5.038 0.038 1 0 "[ ]" 1 676 1 32 PRO HB2 1 35 ASP H 5.000 3.700 5.000 3.696 3.696 3.696 0.004 1 0 "[ ]" 1 677 1 32 PRO HD2 1 35 ASP H 5.000 3.700 5.000 3.653 3.653 3.653 0.047 1 0 "[ ]" 1 678 1 36 THR HG1 1 59 ALA MB 3.700 2.900 3.700 2.382 2.382 2.382 0.518 1 1 [+] 1 679 1 36 THR HG1 1 55 ILE MG 2.900 . 2.900 2.503 2.503 2.503 . 0 0 "[ ]" 1 680 1 16 CYS QB 1 75 LEU QD 3.700 3.700 3.700 2.512 2.512 2.512 1.188 1 1 [+] 1 681 1 17 MET QG 1 75 LEU QD 5.000 3.700 5.000 2.787 2.787 2.787 0.913 1 1 [+] 1 682 1 13 LYS HA 1 75 LEU QD 5.000 3.700 5.000 2.624 2.624 2.624 1.076 1 1 [+] 1 683 1 17 MET ME 1 20 PHE HA 5.000 3.700 5.000 4.712 4.712 4.712 . 0 0 "[ ]" 1 684 1 17 MET ME 1 20 PHE QB 3.700 2.900 3.700 2.533 2.533 2.533 0.367 1 0 "[ ]" 1 685 1 46 THR HA 1 56 MET ME 5.000 3.700 5.000 3.399 3.399 3.399 0.301 1 0 "[ ]" 1 686 1 46 THR HB 1 56 MET ME 5.000 3.700 5.000 4.381 4.381 4.381 . 0 0 "[ ]" 1 687 1 47 TYR QB 1 56 MET ME 2.900 . 2.900 3.188 3.188 3.188 0.288 1 0 "[ ]" 1 688 1 40 LEU QD 1 55 ILE MD 3.700 2.900 3.700 2.855 2.855 2.855 0.045 1 0 "[ ]" 1 689 1 40 LEU QD 1 55 ILE MG 3.700 2.900 3.700 2.342 2.342 2.342 0.558 1 1 [+] 1 690 1 40 LEU HG 1 74 TRP HH2 5.000 3.700 5.000 5.922 5.922 5.922 0.922 1 1 [+] 1 691 1 40 LEU HG 1 74 TRP HZ3 5.000 3.700 5.000 5.196 5.196 5.196 0.196 1 0 "[ ]" 1 692 1 36 THR HG1 1 74 TRP HZ3 3.700 2.900 3.700 2.081 2.081 2.081 0.819 1 1 [+] 1 693 1 74 TRP HE3 1 77 LEU MD2 3.700 2.900 3.700 3.431 3.431 3.431 . 0 0 "[ ]" 1 694 1 74 TRP HE3 1 77 LEU MD1 5.000 3.700 5.000 4.883 4.883 4.883 . 0 0 "[ ]" 1 695 1 22 ILE MD 1 23 PHE QE 3.700 2.900 3.700 3.175 3.175 3.175 . 0 0 "[ ]" 1 696 1 22 ILE HB 1 23 PHE QE 3.700 2.900 3.700 2.876 2.876 2.876 0.024 1 0 "[ ]" 1 697 1 22 ILE HB 1 23 PHE QD 2.900 . 2.900 2.056 2.056 2.056 . 0 0 "[ ]" 1 698 1 31 ALA MB 1 69 ILE H 5.000 3.700 5.000 3.591 3.591 3.591 0.109 1 0 "[ ]" 1 699 1 30 ILE HA 1 31 ALA MB 5.000 3.700 5.000 4.050 4.050 4.050 . 0 0 "[ ]" 1 700 1 59 ALA MB 1 74 TRP HZ3 5.000 3.700 5.000 4.589 4.589 4.589 . 0 0 "[ ]" 1 701 1 33 VAL QG 1 60 ARG HB2 2.900 . 2.900 1.738 1.738 1.738 0.062 1 0 "[ ]" 1 702 1 33 VAL QG 1 60 ARG HB3 2.900 . 2.900 2.640 2.640 2.640 . 0 0 "[ ]" 1 703 1 12 GLU QB 1 82 VAL QG 2.900 . 2.900 2.064 2.064 2.064 . 0 0 "[ ]" 1 704 1 20 PHE QE 1 70 GLY QA 2.900 2.900 2.900 3.440 3.440 3.440 0.540 1 1 [+] 1 705 1 40 LEU QD 1 56 MET ME 2.900 2.900 2.900 2.775 2.775 2.775 0.125 1 0 "[ ]" 1 706 1 36 THR HG1 1 56 MET HA 2.900 . 2.900 2.009 2.009 2.009 . 0 0 "[ ]" 1 707 1 20 PHE QE 1 71 PRO QD 3.700 2.900 3.700 4.487 4.487 4.487 0.787 1 1 [+] 1 708 1 18 LYS H 1 71 PRO HA 20.000 10.000 20.000 10.757 10.757 10.757 . 0 0 "[ ]" 1 709 1 47 TYR QE 1 82 VAL QG 5.000 3.700 5.000 2.638 2.638 2.638 1.062 1 1 [+] 1 710 1 47 TYR QD 1 81 TRP HZ3 5.000 3.700 5.000 4.913 4.913 4.913 . 0 0 "[ ]" 1 711 1 19 ILE MD 1 39 MET HB3 3.700 2.900 3.700 3.706 3.706 3.706 0.006 1 0 "[ ]" 1 712 1 19 ILE MD 1 39 MET HB2 3.700 2.900 3.700 3.686 3.686 3.686 . 0 0 "[ ]" 1 713 1 16 CYS QB 1 17 MET ME 5.000 3.700 5.000 4.908 4.908 4.908 . 0 0 "[ ]" 1 714 1 58 GLU HG3 1 77 LEU MD1 3.700 2.900 3.700 2.688 2.688 2.688 0.212 1 0 "[ ]" 1 715 1 58 GLU HG2 1 77 LEU MD1 3.700 2.900 3.700 2.782 2.782 2.782 0.118 1 0 "[ ]" 1 716 1 58 GLU HG3 1 77 LEU MD2 5.000 3.700 5.000 4.666 4.666 4.666 . 0 0 "[ ]" 1 717 1 58 GLU HG2 1 77 LEU MD2 5.000 3.700 5.000 4.358 4.358 4.358 . 0 0 "[ ]" 1 718 1 37 MET ME 1 56 MET ME 5.000 3.700 5.000 4.806 4.806 4.806 . 0 0 "[ ]" 1 719 1 40 LEU HA 1 45 GLN H 3.700 2.900 3.700 3.765 3.765 3.765 0.065 1 0 "[ ]" 1 720 1 38 ASP HA 1 41 THR HB 3.700 2.900 3.700 3.150 3.150 3.150 . 0 0 "[ ]" 1 721 1 40 LEU HA 1 44 GLY H 3.700 2.900 3.700 3.834 3.834 3.834 0.134 1 0 "[ ]" 1 722 1 40 LEU H 1 43 LEU QD 5.000 3.700 5.000 4.482 4.482 4.482 . 0 0 "[ ]" 1 723 1 60 ARG HA 1 67 LYS HA 5.000 3.700 5.000 5.086 5.086 5.086 0.086 1 0 "[ ]" 1 724 1 60 ARG HA 1 68 ASN HA 5.000 3.700 5.000 3.694 3.694 3.694 0.006 1 0 "[ ]" 1 725 1 13 LYS H 1 63 LYS HA 35.000 20.000 35.000 31.105 31.105 31.105 . 0 0 "[ ]" 1 726 1 53 GLU QG 1 56 MET ME 5.000 3.700 5.000 4.001 4.001 4.001 . 0 0 "[ ]" 1 727 1 73 GLU HA 1 76 THR HG1 2.900 . 2.900 1.823 1.823 1.823 . 0 0 "[ ]" 1 728 1 64 GLY QA 1 65 ASP QB 5.000 3.700 5.000 4.752 4.752 4.752 . 0 0 "[ ]" 1 729 1 61 GLY QA 1 62 PRO QD 2.900 . 2.900 1.957 1.957 1.957 . 0 0 "[ ]" 1 730 1 37 MET ME 1 40 LEU QD 5.000 3.700 5.000 4.143 4.143 4.143 . 0 0 "[ ]" 1 731 1 36 THR HG1 1 37 MET ME 3.700 2.900 3.700 2.392 2.392 2.392 0.508 1 1 [+] 1 732 1 37 MET ME 1 59 ALA MB 5.000 3.700 5.000 4.107 4.107 4.107 . 0 0 "[ ]" 1 733 1 11 GLU QB 1 14 ASP H 5.000 3.700 5.000 3.279 3.279 3.279 0.421 1 0 "[ ]" 1 734 1 19 ILE QG 1 23 PHE QE 3.700 2.900 3.700 4.218 4.218 4.218 0.518 1 1 [+] 1 735 1 31 ALA MB 1 69 ILE QG 5.000 3.700 5.000 2.743 2.743 2.743 0.957 1 1 [+] 1 736 1 69 ILE MG 1 73 GLU QG 2.900 . 2.900 2.059 2.059 2.059 . 0 0 "[ ]" 1 737 1 69 ILE MG 1 73 GLU HB3 3.700 2.900 3.700 3.214 3.214 3.214 . 0 0 "[ ]" 1 738 1 32 PRO HA 1 67 LYS HA 6.000 3.700 6.000 6.099 6.099 6.099 0.099 1 0 "[ ]" 1 739 1 59 ALA MB 1 73 GLU QG 5.000 3.700 5.000 4.103 4.103 4.103 . 0 0 "[ ]" 1 740 1 59 ALA MB 1 69 ILE MD 3.700 2.900 3.700 2.051 2.051 2.051 0.849 1 1 [+] 1 741 1 69 ILE QG 1 74 TRP QB 2.900 . 2.900 1.820 1.820 1.820 . 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 64 _Distance_constraint_stats_list.Viol_count 28 _Distance_constraint_stats_list.Viol_total 2.058 _Distance_constraint_stats_list.Viol_max 0.211 _Distance_constraint_stats_list.Viol_rms 0.0541 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0322 _Distance_constraint_stats_list.Viol_average_violations_only 0.0735 _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 11 GLU 0.000 0.000 . 0 "[ ]" 1 12 GLU 0.042 0.042 1 0 "[ ]" 1 13 LYS 0.000 0.000 . 0 "[ ]" 1 14 ASP 0.009 0.009 1 0 "[ ]" 1 15 GLU 0.000 0.000 . 0 "[ ]" 1 16 CYS 0.223 0.109 1 0 "[ ]" 1 17 MET 0.059 0.059 1 0 "[ ]" 1 18 LYS 0.095 0.086 1 0 "[ ]" 1 19 ILE 0.051 0.051 1 0 "[ ]" 1 20 PHE 0.180 0.109 1 0 "[ ]" 1 21 ASP 0.059 0.059 1 0 "[ ]" 1 22 ILE 0.086 0.086 1 0 "[ ]" 1 23 PHE 0.051 0.051 1 0 "[ ]" 1 24 ASP 0.000 0.000 . 0 "[ ]" 1 29 ASN 0.000 0.000 . 0 "[ ]" 1 31 ALA 0.080 0.078 1 0 "[ ]" 1 33 VAL 0.000 0.000 . 0 "[ ]" 1 34 SER 0.158 0.092 1 0 "[ ]" 1 35 ASP 0.000 0.000 . 0 "[ ]" 1 36 THR 0.000 0.000 . 0 "[ ]" 1 37 MET 0.149 0.090 1 0 "[ ]" 1 38 ASP 0.158 0.092 1 0 "[ ]" 1 39 MET 0.000 0.000 . 0 "[ ]" 1 40 LEU 0.000 0.000 . 0 "[ ]" 1 41 THR 0.149 0.090 1 0 "[ ]" 1 42 LYS 0.000 0.000 . 0 "[ ]" 1 50 ARG 0.068 0.034 1 0 "[ ]" 1 51 GLU 0.342 0.175 1 0 "[ ]" 1 52 THR 0.000 0.000 . 0 "[ ]" 1 53 GLU 0.000 0.000 . 0 "[ ]" 1 54 ALA 0.077 0.034 1 0 "[ ]" 1 55 ILE 0.746 0.211 1 0 "[ ]" 1 56 MET 0.000 0.000 . 0 "[ ]" 1 57 LYS 0.000 0.000 . 0 "[ ]" 1 58 GLU 0.009 0.009 1 0 "[ ]" 1 59 ALA 0.403 0.211 1 0 "[ ]" 1 69 ILE 0.080 0.078 1 0 "[ ]" 1 72 GLU 0.000 0.000 . 0 "[ ]" 1 73 GLU 0.000 0.000 . 0 "[ ]" 1 74 TRP 0.160 0.100 1 0 "[ ]" 1 75 LEU 0.205 0.166 1 0 "[ ]" 1 76 THR 0.018 0.018 1 0 "[ ]" 1 77 LEU 0.007 0.007 1 0 "[ ]" 1 78 CYS 0.187 0.100 1 0 "[ ]" 1 79 SER 0.209 0.166 1 0 "[ ]" 1 80 LYS 0.018 0.018 1 0 "[ ]" 1 81 TRP 0.007 0.007 1 0 "[ ]" 1 82 VAL 0.027 0.027 1 0 "[ ]" 1 83 ARG 0.004 0.004 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 24 ASP OD1 1 29 ASN H . . 2.300 2.143 2.143 2.143 . 0 0 "[ ]" 2 2 1 24 ASP OD1 1 29 ASN N . 2.800 3.300 2.983 2.983 2.983 . 0 0 "[ ]" 2 3 1 31 ALA O 1 69 ILE H . . 2.000 1.722 1.722 1.722 0.078 1 0 "[ ]" 2 4 1 31 ALA O 1 69 ILE N . 2.700 3.000 2.742 2.742 2.742 . 0 0 "[ ]" 2 5 1 31 ALA H 1 69 ILE O . . 2.000 1.798 1.798 1.798 0.002 1 0 "[ ]" 2 6 1 31 ALA N 1 69 ILE O . 2.700 3.000 2.796 2.796 2.796 . 0 0 "[ ]" 2 7 1 11 GLU O 1 15 GLU H . . 2.000 1.930 1.930 1.930 . 0 0 "[ ]" 2 8 1 11 GLU O 1 15 GLU N . 2.700 3.000 2.952 2.952 2.952 . 0 0 "[ ]" 2 9 1 12 GLU O 1 16 CYS H . . 2.000 1.758 1.758 1.758 0.042 1 0 "[ ]" 2 10 1 12 GLU O 1 16 CYS N . 2.700 3.000 2.758 2.758 2.758 . 0 0 "[ ]" 2 11 1 13 LYS O 1 17 MET H . . 2.000 1.964 1.964 1.964 . 0 0 "[ ]" 2 12 1 13 LYS O 1 17 MET N . 2.700 3.000 2.987 2.987 2.987 . 0 0 "[ ]" 2 13 1 14 ASP O 1 18 LYS H . . 2.000 1.791 1.791 1.791 0.009 1 0 "[ ]" 2 14 1 14 ASP O 1 18 LYS N . 2.700 3.000 2.733 2.733 2.733 . 0 0 "[ ]" 2 15 1 15 GLU O 1 19 ILE H . . 2.000 1.884 1.884 1.884 . 0 0 "[ ]" 2 16 1 15 GLU O 1 19 ILE N . 2.700 3.000 2.861 2.861 2.861 . 0 0 "[ ]" 2 17 1 16 CYS O 1 20 PHE H . . 2.000 2.109 2.109 2.109 0.109 1 0 "[ ]" 2 18 1 16 CYS O 1 20 PHE N . 2.700 3.000 3.071 3.071 3.071 0.071 1 0 "[ ]" 2 19 1 17 MET O 1 21 ASP H . . 2.000 2.059 2.059 2.059 0.059 1 0 "[ ]" 2 20 1 17 MET O 1 21 ASP N . 2.700 3.000 2.857 2.857 2.857 . 0 0 "[ ]" 2 21 1 18 LYS O 1 22 ILE H . . 2.000 2.086 2.086 2.086 0.086 1 0 "[ ]" 2 22 1 18 LYS O 1 22 ILE N . 2.700 3.000 2.812 2.812 2.812 . 0 0 "[ ]" 2 23 1 19 ILE O 1 23 PHE H . . 2.000 1.749 1.749 1.749 0.051 1 0 "[ ]" 2 24 1 19 ILE O 1 23 PHE N . 2.700 3.000 2.738 2.738 2.738 . 0 0 "[ ]" 2 25 1 33 VAL O 1 37 MET H . . 2.000 1.986 1.986 1.986 . 0 0 "[ ]" 2 26 1 33 VAL O 1 37 MET N . 2.700 3.000 2.943 2.943 2.943 . 0 0 "[ ]" 2 27 1 34 SER O 1 38 ASP H . . 2.000 2.066 2.066 2.066 0.066 1 0 "[ ]" 2 28 1 34 SER O 1 38 ASP N . 2.700 3.000 3.092 3.092 3.092 0.092 1 0 "[ ]" 2 29 1 35 ASP O 1 39 MET H . . 2.000 2.000 2.000 2.000 . 0 0 "[ ]" 2 30 1 35 ASP O 1 39 MET N . 2.700 3.000 2.905 2.905 2.905 . 0 0 "[ ]" 2 31 1 36 THR O 1 40 LEU H . . 2.000 1.951 1.951 1.951 . 0 0 "[ ]" 2 32 1 36 THR O 1 40 LEU N . 2.700 3.000 2.958 2.958 2.958 . 0 0 "[ ]" 2 33 1 37 MET O 1 41 THR H . . 2.000 2.090 2.090 2.090 0.090 1 0 "[ ]" 2 34 1 37 MET O 1 41 THR N . 2.700 3.000 3.060 3.060 3.060 0.060 1 0 "[ ]" 2 35 1 38 ASP O 1 42 LYS H . . 2.000 1.912 1.912 1.912 . 0 0 "[ ]" 2 36 1 38 ASP O 1 42 LYS N . 2.700 3.000 2.804 2.804 2.804 . 0 0 "[ ]" 2 37 1 50 ARG O 1 54 ALA H . . 2.000 2.033 2.033 2.033 0.033 1 0 "[ ]" 2 38 1 50 ARG O 1 54 ALA N . 2.700 3.000 3.034 3.034 3.034 0.034 1 0 "[ ]" 2 39 1 51 GLU O 1 55 ILE H . . 2.000 2.175 2.175 2.175 0.175 1 0 "[ ]" 2 40 1 51 GLU O 1 55 ILE N . 2.700 3.000 3.168 3.168 3.168 0.168 1 0 "[ ]" 2 41 1 52 THR O 1 56 MET H . . 2.000 1.950 1.950 1.950 . 0 0 "[ ]" 2 42 1 52 THR O 1 56 MET N . 2.700 3.000 2.967 2.967 2.967 . 0 0 "[ ]" 2 43 1 53 GLU O 1 57 LYS H . . 2.000 1.834 1.834 1.834 . 0 0 "[ ]" 2 44 1 53 GLU O 1 57 LYS N . 2.700 3.000 2.833 2.833 2.833 . 0 0 "[ ]" 2 45 1 54 ALA O 1 58 GLU H . . 2.000 2.009 2.009 2.009 0.009 1 0 "[ ]" 2 46 1 54 ALA O 1 58 GLU N . 2.700 3.000 2.993 2.993 2.993 . 0 0 "[ ]" 2 47 1 55 ILE O 1 59 ALA H . . 2.000 2.192 2.192 2.192 0.192 1 0 "[ ]" 2 48 1 55 ILE O 1 59 ALA N . 2.700 3.000 3.211 3.211 3.211 0.211 1 0 "[ ]" 2 49 1 72 GLU O 1 76 THR H . . 2.000 1.873 1.873 1.873 . 0 0 "[ ]" 2 50 1 72 GLU O 1 76 THR N . 2.700 3.000 2.878 2.878 2.878 . 0 0 "[ ]" 2 51 1 73 GLU O 1 77 LEU H . . 2.000 1.805 1.805 1.805 . 0 0 "[ ]" 2 52 1 73 GLU O 1 77 LEU N . 2.700 3.000 2.727 2.727 2.727 . 0 0 "[ ]" 2 53 1 74 TRP O 1 78 CYS H . . 2.000 2.100 2.100 2.100 0.100 1 0 "[ ]" 2 54 1 74 TRP O 1 78 CYS N . 2.700 3.000 3.060 3.060 3.060 0.060 1 0 "[ ]" 2 55 1 75 LEU O 1 79 SER H . . 2.000 1.634 1.634 1.634 0.166 1 0 "[ ]" 2 56 1 75 LEU O 1 79 SER N . 2.700 3.000 2.661 2.661 2.661 0.039 1 0 "[ ]" 2 57 1 76 THR O 1 80 LYS H . . 2.000 1.782 1.782 1.782 0.018 1 0 "[ ]" 2 58 1 76 THR O 1 80 LYS N . 2.700 3.000 2.710 2.710 2.710 . 0 0 "[ ]" 2 59 1 77 LEU O 1 81 TRP H . . 2.000 1.793 1.793 1.793 0.007 1 0 "[ ]" 2 60 1 77 LEU O 1 81 TRP N . 2.700 3.000 2.807 2.807 2.807 . 0 0 "[ ]" 2 61 1 78 CYS O 1 82 VAL H . . 2.000 2.027 2.027 2.027 0.027 1 0 "[ ]" 2 62 1 78 CYS O 1 82 VAL N . 2.700 3.000 2.955 2.955 2.955 . 0 0 "[ ]" 2 63 1 79 SER O 1 83 ARG H . . 2.000 2.004 2.004 2.004 0.004 1 0 "[ ]" 2 64 1 79 SER O 1 83 ARG N . 2.700 3.000 2.929 2.929 2.929 . 0 0 "[ ]" 2 stop_ save_
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