NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469096 | 1ac0 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ac0 save_distance_constraint_statistics_1 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 1 _Distance_constraint_stats_list.Constraint_count 674 _Distance_constraint_stats_list.Viol_count 171 _Distance_constraint_stats_list.Viol_total 35.716 _Distance_constraint_stats_list.Viol_max 1.562 _Distance_constraint_stats_list.Viol_rms 0.1558 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0530 _Distance_constraint_stats_list.Viol_average_violations_only 0.2089 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details ; Description of the tags in this list: * 1 * Administrative tag * 2 * Administrative tag * 3 * Administrative tag * 4 * ID of the restraint list. * 5 * Number of restraints in list. * 6 * Number of violated restraints (each model violation is used). * 7 * Sum of violations in Angstrom. * 8 * Maximum violation of a restraint without averaging in any way. * 9 * Rms of violations over all restraints. * 10 * Average violation over all restraints. * 11 * Average violation over violated restraints. This violation is averaged over only those models in which the restraint is violated. These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998). * 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table. * 13 * This tag Description of the tags in the per residue table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Maximum violation in ensemble of models (without any averaging) * 5 * Model number with the maximum violation * 6 * Number of models with a violation above cutoff * 7 * List of models (1 character per model) with a violation above cutoff. An '*' marks a violation above the cutoff. A '+' indicates the largest violation above the cutoff and a '-' marks the smallest violation over cutoff. For models 5, 15, 25,... a ' ' is replaced by a '.'. For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1. * 8 * Administrative tag * 9 * Administrative tag Description of the tags in the per restraint table below: * 1 * Restraint ID within restraint list. First node, FIRST member, first atom's: * 2 * Chain identifier (can be absent if none defined) * 3 * Residue number * 4 * Residue name * 5 * Name of (pseudo-)atom First node, SECOND member, first atom's: * 6 * Chain identifier (can be absent if none defined) * 7 * Residue number * 8 * Residue name * 9 * Name of (pseudo-)atom FIRST node's: * 10 * Target distance value (Angstrom) * 11 * Lower bound distance (Angstrom) * 12 * Upper bound distance (Angstrom) * 13 * Average distance in ensemble of models * 14 * Minimum distance in ensemble of models * 15 * Maximum distance in ensemble of models * 16 * Maximum violation (without any averaging) * 17 * Model number with the maximum violation * 18 * Number of models with a violation above cutoff * 19 * List of models with a violation above cutoff. See description above. * 20 * Administrative tag * 21 * Administrative tag ; loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 1 CYS 0.003 0.003 1 0 "[ ]" 1 2 THR 0.003 0.003 1 0 "[ ]" 1 3 THR 0.000 0.000 . 0 "[ ]" 1 5 THR 0.000 0.000 . 0 "[ ]" 1 6 ALA 0.007 0.007 1 0 "[ ]" 1 7 VAL 0.934 0.282 1 0 "[ ]" 1 8 ALA 0.072 0.072 1 0 "[ ]" 1 9 VAL 1.428 0.373 1 0 "[ ]" 1 10 THR 0.072 0.072 1 0 "[ ]" 1 11 PHE 0.934 0.208 1 0 "[ ]" 1 12 ASP 0.268 0.152 1 0 "[ ]" 1 13 LEU 0.926 0.253 1 0 "[ ]" 1 14 THR 0.356 0.247 1 0 "[ ]" 1 15 ALA 0.902 0.413 1 0 "[ ]" 1 16 THR 1.222 0.608 1 1 [+] 1 17 THR 0.201 0.109 1 0 "[ ]" 1 18 THR 0.435 0.296 1 0 "[ ]" 1 19 TYR 0.576 0.235 1 0 "[ ]" 1 20 GLY 0.000 0.000 . 0 "[ ]" 1 21 GLU 0.009 0.009 1 0 "[ ]" 1 22 ASN 1.411 0.965 1 1 [+] 1 23 ILE 2.994 0.921 1 1 [+] 1 24 TYR 9.347 1.562 1 1 [+] 1 25 LEU 0.037 0.034 1 0 "[ ]" 1 26 VAL 0.558 0.134 1 0 "[ ]" 1 27 GLY 0.189 0.127 1 0 "[ ]" 1 28 SER 0.794 0.552 1 1 [+] 1 29 ILE 1.575 0.588 1 1 [+] 1 30 SER 0.302 0.302 1 0 "[ ]" 1 31 GLN 0.325 0.325 1 0 "[ ]" 1 32 LEU 1.089 0.588 1 1 [+] 1 33 GLY 0.748 0.343 1 0 "[ ]" 1 34 ASP 0.356 0.302 1 0 "[ ]" 1 35 TRP 1.358 0.552 1 1 [+] 1 36 GLU 0.441 0.160 1 0 "[ ]" 1 37 THR 0.972 0.343 1 0 "[ ]" 1 38 SER 0.164 0.140 1 0 "[ ]" 1 39 ASP 0.051 0.051 1 0 "[ ]" 1 40 GLY 0.259 0.208 1 0 "[ ]" 1 41 ILE 1.926 1.381 1 1 [+] 1 42 ALA 2.882 1.562 1 1 [+] 1 43 LEU 1.467 1.466 1 1 [+] 1 44 SER 0.249 0.144 1 0 "[ ]" 1 45 ALA 0.497 0.394 1 0 "[ ]" 1 46 ASP 0.000 0.000 . 0 "[ ]" 1 47 LYS 0.023 0.023 1 0 "[ ]" 1 48 TYR 2.004 0.694 1 1 [+] 1 49 THR 0.826 0.365 1 0 "[ ]" 1 50 SER 0.889 0.365 1 0 "[ ]" 1 51 SER 0.609 0.313 1 0 "[ ]" 1 52 ASP 0.393 0.185 1 0 "[ ]" 1 53 PRO 0.499 0.185 1 0 "[ ]" 1 54 LEU 0.373 0.282 1 0 "[ ]" 1 55 TRP 2.658 0.694 1 1 [+] 1 56 TYR 1.547 0.612 1 1 [+] 1 57 VAL 0.116 0.116 1 0 "[ ]" 1 58 THR 0.216 0.144 1 0 "[ ]" 1 59 VAL 0.079 0.051 1 0 "[ ]" 1 60 THR 0.058 0.051 1 0 "[ ]" 1 61 LEU 0.979 0.552 1 1 [+] 1 62 PRO 0.123 0.111 1 0 "[ ]" 1 63 ALA 0.000 0.000 . 0 "[ ]" 1 64 GLY 0.000 0.000 . 0 "[ ]" 1 65 GLU 0.067 0.041 1 0 "[ ]" 1 66 SER 0.347 0.281 1 0 "[ ]" 1 67 PHE 0.148 0.148 1 0 "[ ]" 1 68 GLU 0.237 0.161 1 0 "[ ]" 1 69 TYR 0.404 0.281 1 0 "[ ]" 1 70 LYS 0.000 0.000 . 0 "[ ]" 1 71 PHE 0.882 0.568 1 1 [+] 1 72 ILE 2.110 0.568 1 1 [+] 1 73 ARG 0.013 0.013 1 0 "[ ]" 1 74 ILE 1.388 0.394 1 0 "[ ]" 1 75 GLU 0.009 0.009 1 0 "[ ]" 1 76 SER 0.132 0.087 1 0 "[ ]" 1 77 ASP 0.497 0.352 1 0 "[ ]" 1 78 ASP 0.164 0.112 1 0 "[ ]" 1 79 SER 0.254 0.171 1 0 "[ ]" 1 80 VAL 0.743 0.361 1 0 "[ ]" 1 81 GLU 0.514 0.419 1 0 "[ ]" 1 82 TRP 1.802 0.419 1 0 "[ ]" 1 83 GLU 0.103 0.072 1 0 "[ ]" 1 84 SER 0.000 0.000 . 0 "[ ]" 1 85 ASP 0.000 0.000 . 0 "[ ]" 1 86 PRO 0.189 0.189 1 0 "[ ]" 1 87 ASN 0.000 0.000 . 0 "[ ]" 1 88 ARG 0.000 0.000 . 0 "[ ]" 1 89 GLU 0.000 0.000 . 0 "[ ]" 1 90 TYR 1.426 0.492 1 0 "[ ]" 1 91 THR 0.000 0.000 . 0 "[ ]" 1 92 VAL 1.293 0.282 1 0 "[ ]" 1 93 PRO 0.000 0.000 . 0 "[ ]" 1 94 GLN 0.000 0.000 . 0 "[ ]" 1 98 THR 0.000 0.000 . 0 "[ ]" 1 99 SER 0.000 0.000 . 0 "[ ]" 1 100 THR 0.262 0.222 1 0 "[ ]" 1 101 ALA 0.265 0.244 1 0 "[ ]" 1 102 THR 0.348 0.327 1 0 "[ ]" 1 103 VAL 1.859 0.373 1 0 "[ ]" 1 104 THR 0.412 0.412 1 0 "[ ]" 1 105 ASP 0.515 0.412 1 0 "[ ]" 1 106 THR 0.131 0.088 1 0 "[ ]" 1 107 TRP 1.036 0.253 1 0 "[ ]" 1 108 ARG 0.362 0.189 1 0 "[ ]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 5 THR HA 1 6 ALA H 3.600 . 4.400 2.805 2.805 2.805 . 0 0 "[ ]" 1 2 1 5 THR MG 1 6 ALA H 5.000 . 5.800 4.262 4.262 4.262 . 0 0 "[ ]" 1 3 1 6 ALA HA 1 7 VAL H 3.600 . 4.400 2.242 2.242 2.242 . 0 0 "[ ]" 1 4 1 6 ALA MB 1 7 VAL H 3.600 . 4.400 3.066 3.066 3.066 . 0 0 "[ ]" 1 5 1 7 VAL HA 1 8 ALA H 3.000 . 3.500 2.305 2.305 2.305 . 0 0 "[ ]" 1 6 1 7 VAL MG1 1 8 ALA H 5.000 . 5.800 3.320 3.320 3.320 . 0 0 "[ ]" 1 7 1 8 ALA HA 1 9 VAL H 2.600 . 3.000 2.237 2.237 2.237 . 0 0 "[ ]" 1 8 1 8 ALA MB 1 9 VAL H 3.600 . 4.400 3.429 3.429 3.429 . 0 0 "[ ]" 1 9 1 9 VAL HA 1 10 THR H 3.000 . 3.500 2.250 2.250 2.250 . 0 0 "[ ]" 1 10 1 9 VAL MG1 1 10 THR H 3.600 . 4.400 2.688 2.688 2.688 . 0 0 "[ ]" 1 11 1 9 VAL MG2 1 10 THR H 3.600 . 4.400 4.388 4.388 4.388 . 0 0 "[ ]" 1 12 1 10 THR HA 1 11 PHE H 5.000 . 5.800 2.176 2.176 2.176 . 0 0 "[ ]" 1 13 1 10 THR MG 1 11 PHE H 5.000 . 5.800 3.575 3.575 3.575 . 0 0 "[ ]" 1 14 1 11 PHE HA 1 12 ASP H 5.000 . 5.800 2.273 2.273 2.273 . 0 0 "[ ]" 1 15 1 11 PHE QB 1 12 ASP H 5.000 . 5.800 2.805 2.805 2.805 . 0 0 "[ ]" 1 16 1 12 ASP HA 1 13 LEU H 3.600 . 4.400 2.227 2.227 2.227 . 0 0 "[ ]" 1 17 1 12 ASP HB3 1 13 LEU H 5.000 . 5.800 3.852 3.852 3.852 . 0 0 "[ ]" 1 18 1 12 ASP HB2 1 13 LEU H 5.000 . 5.800 4.580 4.580 4.580 . 0 0 "[ ]" 1 19 1 13 LEU HA 1 14 THR H 3.600 . 4.400 2.172 2.172 2.172 . 0 0 "[ ]" 1 20 1 13 LEU QD 1 14 THR H 3.600 . 4.400 2.374 2.374 2.374 . 0 0 "[ ]" 1 21 1 14 THR HA 1 15 ALA H 5.000 . 5.800 2.145 2.145 2.145 . 0 0 "[ ]" 1 22 1 14 THR MG 1 15 ALA H 3.600 . 4.400 2.930 2.930 2.930 . 0 0 "[ ]" 1 23 1 15 ALA HA 1 16 THR H 2.400 . 2.700 3.113 3.113 3.113 0.413 1 0 "[ ]" 1 24 1 15 ALA MB 1 16 THR H 5.000 . 5.800 1.802 1.802 1.802 0.098 1 0 "[ ]" 1 25 1 16 THR HA 1 17 THR H 5.000 . 5.800 2.273 2.273 2.273 . 0 0 "[ ]" 1 26 1 16 THR HB 1 17 THR H 5.000 . 5.800 4.364 4.364 4.364 . 0 0 "[ ]" 1 27 1 16 THR MG 1 17 THR H 5.000 . 5.800 4.266 4.266 4.266 . 0 0 "[ ]" 1 28 1 17 THR HA 1 18 THR H 3.600 . 4.400 2.526 2.526 2.526 . 0 0 "[ ]" 1 29 1 17 THR HB 1 18 THR H 5.000 . 5.800 3.579 3.579 3.579 . 0 0 "[ ]" 1 30 1 17 THR MG 1 18 THR H 5.000 . 5.800 3.467 3.467 3.467 . 0 0 "[ ]" 1 31 1 18 THR HA 1 19 TYR H 2.600 . 3.000 2.388 2.388 2.388 . 0 0 "[ ]" 1 32 1 18 THR HB 1 19 TYR H 3.600 . 4.400 4.510 4.510 4.510 0.110 1 0 "[ ]" 1 33 1 18 THR MG 1 19 TYR H 5.000 . 5.800 4.065 4.065 4.065 . 0 0 "[ ]" 1 34 1 19 TYR HA 1 20 GLY H 3.600 . 4.400 2.815 2.815 2.815 . 0 0 "[ ]" 1 35 1 21 GLU HA 1 22 ASN H 3.000 . 3.500 2.683 2.683 2.683 . 0 0 "[ ]" 1 36 1 21 GLU HB3 1 22 ASN H 5.000 . 5.800 3.861 3.861 3.861 . 0 0 "[ ]" 1 37 1 22 ASN HA 1 23 ILE H 3.000 . 3.500 2.168 2.168 2.168 . 0 0 "[ ]" 1 38 1 22 ASN QB 1 23 ILE H 5.000 . 5.800 3.532 3.532 3.532 . 0 0 "[ ]" 1 39 1 23 ILE HA 1 24 TYR H 5.000 . 5.800 1.714 1.714 1.714 0.186 1 0 "[ ]" 1 40 1 23 ILE HB 1 24 TYR H 5.000 . 5.800 3.792 3.792 3.792 . 0 0 "[ ]" 1 41 1 23 ILE QG 1 24 TYR H 5.000 . 5.800 2.728 2.728 2.728 . 0 0 "[ ]" 1 42 1 23 ILE MG 1 24 TYR H 5.000 . 5.800 3.129 3.129 3.129 . 0 0 "[ ]" 1 43 1 23 ILE MD 1 24 TYR H 5.000 . 5.800 4.287 4.287 4.287 . 0 0 "[ ]" 1 44 1 24 TYR HA 1 25 LEU H 3.000 . 3.500 2.573 2.573 2.573 . 0 0 "[ ]" 1 45 1 24 TYR QB 1 25 LEU H 5.000 . 5.800 2.777 2.777 2.777 . 0 0 "[ ]" 1 46 1 25 LEU HA 1 26 VAL H 5.000 . 5.800 2.397 2.397 2.397 . 0 0 "[ ]" 1 47 1 25 LEU QD 1 26 VAL H 3.600 . 4.400 4.106 4.106 4.106 . 0 0 "[ ]" 1 48 1 26 VAL HA 1 27 GLY H 3.000 . 3.500 2.170 2.170 2.170 . 0 0 "[ ]" 1 49 1 26 VAL HB 1 27 GLY H 3.600 . 4.400 4.527 4.527 4.527 0.127 1 0 "[ ]" 1 50 1 26 VAL QG 1 27 GLY H 5.000 . 5.800 2.948 2.948 2.948 . 0 0 "[ ]" 1 51 1 27 GLY QA 1 28 SER H 3.600 . 4.400 2.318 2.318 2.318 . 0 0 "[ ]" 1 52 1 28 SER HA 1 29 ILE H 5.000 . 5.800 2.734 2.734 2.734 . 0 0 "[ ]" 1 53 1 29 ILE HA 1 30 SER H 3.000 . 3.500 2.426 2.426 2.426 . 0 0 "[ ]" 1 54 1 29 ILE HB 1 30 SER H 3.600 . 4.400 3.709 3.709 3.709 . 0 0 "[ ]" 1 55 1 29 ILE MG 1 30 SER H 5.000 . 5.800 3.674 3.674 3.674 . 0 0 "[ ]" 1 56 1 30 SER HA 1 31 GLN H 5.000 . 5.800 3.558 3.558 3.558 . 0 0 "[ ]" 1 57 1 30 SER QB 1 31 GLN H 5.000 . 5.800 2.610 2.610 2.610 . 0 0 "[ ]" 1 58 1 31 GLN HA 1 32 LEU H 5.000 . 5.800 3.348 3.348 3.348 . 0 0 "[ ]" 1 59 1 32 LEU HA 1 33 GLY H 5.000 . 5.800 2.600 2.600 2.600 . 0 0 "[ ]" 1 60 1 32 LEU QB 1 33 GLY H 5.000 . 5.800 3.939 3.939 3.939 . 0 0 "[ ]" 1 61 1 32 LEU HG 1 33 GLY H 5.000 . 5.800 4.599 4.599 4.599 . 0 0 "[ ]" 1 62 1 32 LEU QD 1 33 GLY H 5.000 . 5.800 4.405 4.405 4.405 . 0 0 "[ ]" 1 63 1 34 ASP HA 1 35 TRP H 5.000 . 5.800 3.361 3.361 3.361 . 0 0 "[ ]" 1 64 1 34 ASP QB 1 35 TRP H 5.000 . 5.800 2.874 2.874 2.874 . 0 0 "[ ]" 1 65 1 35 TRP HA 1 36 GLU H 5.000 . 5.800 2.832 2.832 2.832 . 0 0 "[ ]" 1 66 1 36 GLU HA 1 37 THR H 5.000 . 5.800 2.328 2.328 2.328 . 0 0 "[ ]" 1 67 1 36 GLU HB3 1 37 THR H 5.000 . 5.800 4.359 4.359 4.359 . 0 0 "[ ]" 1 68 1 36 GLU QG 1 37 THR H 5.000 . 5.800 3.782 3.782 3.782 . 0 0 "[ ]" 1 69 1 37 THR HA 1 38 SER H 5.000 . 5.800 3.435 3.435 3.435 . 0 0 "[ ]" 1 70 1 37 THR MG 1 38 SER H 5.000 . 5.800 3.691 3.691 3.691 . 0 0 "[ ]" 1 71 1 38 SER HA 1 39 ASP H 5.000 . 5.800 3.541 3.541 3.541 . 0 0 "[ ]" 1 72 1 39 ASP HA 1 40 GLY H 5.000 . 5.800 2.880 2.880 2.880 . 0 0 "[ ]" 1 73 1 39 ASP QB 1 40 GLY H 5.000 . 5.800 3.840 3.840 3.840 . 0 0 "[ ]" 1 74 1 40 GLY QA 1 41 ILE H 5.000 . 5.800 2.090 2.090 2.090 . 0 0 "[ ]" 1 75 1 41 ILE HA 1 42 ALA H 5.000 . 5.800 2.180 2.180 2.180 . 0 0 "[ ]" 1 76 1 42 ALA HA 1 43 LEU H 2.600 . 3.000 2.140 2.140 2.140 . 0 0 "[ ]" 1 77 1 42 ALA MB 1 43 LEU H 5.000 . 5.800 3.105 3.105 3.105 . 0 0 "[ ]" 1 78 1 43 LEU HA 1 44 SER H 5.000 . 5.800 2.315 2.315 2.315 . 0 0 "[ ]" 1 79 1 44 SER HA 1 45 ALA H 5.000 . 5.800 2.610 2.610 2.610 . 0 0 "[ ]" 1 80 1 45 ALA MB 1 46 ASP H 5.000 . 5.800 3.769 3.769 3.769 . 0 0 "[ ]" 1 81 1 46 ASP HA 1 47 LYS H 5.000 . 5.800 3.612 3.612 3.612 . 0 0 "[ ]" 1 82 1 46 ASP QB 1 47 LYS H 5.000 . 5.800 3.163 3.163 3.163 . 0 0 "[ ]" 1 83 1 47 LYS HA 1 48 TYR H 5.000 . 5.800 3.492 3.492 3.492 . 0 0 "[ ]" 1 84 1 47 LYS QB 1 48 TYR H 5.000 . 5.800 2.448 2.448 2.448 . 0 0 "[ ]" 1 85 1 47 LYS QG 1 48 TYR H 5.000 . 5.800 3.478 3.478 3.478 . 0 0 "[ ]" 1 86 1 47 LYS QD 1 48 TYR H 5.000 . 5.800 4.166 4.166 4.166 . 0 0 "[ ]" 1 87 1 48 TYR HA 1 49 THR H 5.000 . 5.800 2.382 2.382 2.382 . 0 0 "[ ]" 1 88 1 49 THR HA 1 50 SER H 2.600 . 3.000 3.365 3.365 3.365 0.365 1 0 "[ ]" 1 89 1 49 THR HB 1 50 SER H 5.000 . 5.800 3.340 3.340 3.340 . 0 0 "[ ]" 1 90 1 49 THR MG 1 50 SER H 2.600 . 3.000 3.211 3.211 3.211 0.211 1 0 "[ ]" 1 91 1 50 SER HA 1 51 SER H 5.000 . 5.800 3.301 3.301 3.301 . 0 0 "[ ]" 1 92 1 50 SER QB 1 51 SER H 5.000 . 5.800 1.948 1.948 1.948 . 0 0 "[ ]" 1 93 1 51 SER HA 1 52 ASP H 5.000 . 5.800 3.580 3.580 3.580 . 0 0 "[ ]" 1 94 1 51 SER QB 1 52 ASP H 5.000 . 5.800 2.464 2.464 2.464 . 0 0 "[ ]" 1 95 1 53 PRO QB 1 54 LEU H 5.000 . 5.800 3.259 3.259 3.259 . 0 0 "[ ]" 1 96 1 54 LEU HA 1 55 TRP H 5.000 . 5.800 3.104 3.104 3.104 . 0 0 "[ ]" 1 97 1 54 LEU HG 1 55 TRP H 5.000 . 5.800 4.825 4.825 4.825 . 0 0 "[ ]" 1 98 1 54 LEU QD 1 55 TRP H 3.600 . 4.400 2.149 2.149 2.149 . 0 0 "[ ]" 1 99 1 55 TRP HA 1 56 TYR H 3.600 . 4.400 2.307 2.307 2.307 . 0 0 "[ ]" 1 100 1 55 TRP QB 1 56 TYR H 5.000 . 5.800 3.713 3.713 3.713 . 0 0 "[ ]" 1 101 1 56 TYR HA 1 57 VAL H 3.000 . 3.500 2.901 2.901 2.901 . 0 0 "[ ]" 1 102 1 56 TYR HB3 1 57 VAL H 5.000 . 5.800 3.633 3.633 3.633 . 0 0 "[ ]" 1 103 1 56 TYR HB2 1 57 VAL H 5.000 . 5.800 2.223 2.223 2.223 . 0 0 "[ ]" 1 104 1 57 VAL HA 1 58 THR H 2.600 . 3.000 2.252 2.252 2.252 . 0 0 "[ ]" 1 105 1 57 VAL MG2 1 58 THR H 3.000 . 3.500 2.005 2.005 2.005 . 0 0 "[ ]" 1 106 1 58 THR HA 1 59 VAL H 3.000 . 3.500 2.331 2.331 2.331 . 0 0 "[ ]" 1 107 1 58 THR MG 1 59 VAL H 3.600 . 4.400 3.467 3.467 3.467 . 0 0 "[ ]" 1 108 1 59 VAL HA 1 60 THR H 3.600 . 4.400 2.796 2.796 2.796 . 0 0 "[ ]" 1 109 1 59 VAL HB 1 60 THR H 5.000 . 5.800 2.639 2.639 2.639 . 0 0 "[ ]" 1 110 1 59 VAL QG 1 60 THR H 3.600 . 4.400 1.849 1.849 1.849 0.051 1 0 "[ ]" 1 111 1 60 THR HA 1 61 LEU H 5.000 . 5.800 2.369 2.369 2.369 . 0 0 "[ ]" 1 112 1 60 THR HB 1 61 LEU H 3.000 . 3.500 2.507 2.507 2.507 . 0 0 "[ ]" 1 113 1 60 THR MG 1 61 LEU H 3.600 . 4.400 3.581 3.581 3.581 . 0 0 "[ ]" 1 114 1 62 PRO HA 1 63 ALA H 5.000 . 5.800 2.278 2.278 2.278 . 0 0 "[ ]" 1 115 1 62 PRO QB 1 63 ALA H 5.000 . 5.800 3.753 3.753 3.753 . 0 0 "[ ]" 1 116 1 63 ALA HA 1 64 GLY H 3.600 . 4.400 3.587 3.587 3.587 . 0 0 "[ ]" 1 117 1 64 GLY QA 1 65 GLU H 5.000 . 5.800 2.603 2.603 2.603 . 0 0 "[ ]" 1 118 1 65 GLU HA 1 66 SER H 2.600 . 3.000 3.041 3.041 3.041 0.041 1 0 "[ ]" 1 119 1 65 GLU QB 1 66 SER H 5.000 . 5.800 1.883 1.883 1.883 0.017 1 0 "[ ]" 1 120 1 65 GLU QG 1 66 SER H 5.000 . 5.800 1.891 1.891 1.891 0.009 1 0 "[ ]" 1 121 1 66 SER HA 1 67 PHE H 3.000 . 3.500 2.082 2.082 2.082 . 0 0 "[ ]" 1 122 1 66 SER QB 1 67 PHE H 5.000 . 5.800 3.269 3.269 3.269 . 0 0 "[ ]" 1 123 1 67 PHE HA 1 68 GLU H 5.000 . 5.800 2.325 2.325 2.325 . 0 0 "[ ]" 1 124 1 67 PHE QB 1 68 GLU H 5.000 . 5.800 3.134 3.134 3.134 . 0 0 "[ ]" 1 125 1 68 GLU HA 1 69 TYR H 3.000 . 3.500 2.498 2.498 2.498 . 0 0 "[ ]" 1 126 1 69 TYR HA 1 70 LYS H 3.000 . 3.500 2.534 2.534 2.534 . 0 0 "[ ]" 1 127 1 69 TYR QB 1 70 LYS H 5.000 . 5.800 3.935 3.935 3.935 . 0 0 "[ ]" 1 128 1 70 LYS HA 1 71 PHE H 3.600 . 4.400 2.327 2.327 2.327 . 0 0 "[ ]" 1 129 1 71 PHE HA 1 72 ILE H 3.000 . 3.500 2.081 2.081 2.081 . 0 0 "[ ]" 1 130 1 71 PHE QB 1 72 ILE H 5.000 . 5.800 3.463 3.463 3.463 . 0 0 "[ ]" 1 131 1 72 ILE HA 1 73 ARG H 5.000 . 5.800 2.210 2.210 2.210 . 0 0 "[ ]" 1 132 1 72 ILE HB 1 73 ARG H 5.000 . 5.800 3.744 3.744 3.744 . 0 0 "[ ]" 1 133 1 73 ARG HA 1 74 ILE H 5.000 . 5.800 2.217 2.217 2.217 . 0 0 "[ ]" 1 134 1 74 ILE HA 1 75 GLU H 5.000 . 5.800 2.282 2.282 2.282 . 0 0 "[ ]" 1 135 1 74 ILE MG 1 75 GLU H 3.600 . 4.400 2.744 2.744 2.744 . 0 0 "[ ]" 1 136 1 75 GLU HA 1 76 SER H 3.000 . 3.500 2.482 2.482 2.482 . 0 0 "[ ]" 1 137 1 76 SER HA 1 77 ASP H 5.000 . 5.800 3.534 3.534 3.534 . 0 0 "[ ]" 1 138 1 77 ASP HA 1 78 ASP H 5.000 . 5.800 3.551 3.551 3.551 . 0 0 "[ ]" 1 139 1 78 ASP HA 1 79 SER H 5.000 . 5.800 3.498 3.498 3.498 . 0 0 "[ ]" 1 140 1 78 ASP QB 1 79 SER H 5.000 . 5.800 1.878 1.878 1.878 0.022 1 0 "[ ]" 1 141 1 79 SER HA 1 80 VAL H 5.000 . 5.800 3.232 3.232 3.232 . 0 0 "[ ]" 1 142 1 79 SER QB 1 80 VAL H 5.000 . 5.800 1.884 1.884 1.884 0.016 1 0 "[ ]" 1 143 1 80 VAL HA 1 81 GLU H 3.600 . 4.400 2.581 2.581 2.581 . 0 0 "[ ]" 1 144 1 80 VAL MG1 1 81 GLU H 3.600 . 4.400 1.840 1.840 1.840 0.060 1 0 "[ ]" 1 145 1 81 GLU HA 1 82 TRP H 3.600 . 4.400 2.389 2.389 2.389 . 0 0 "[ ]" 1 146 1 82 TRP HA 1 83 GLU H 3.000 . 3.500 2.321 2.321 2.321 . 0 0 "[ ]" 1 147 1 84 SER HA 1 85 ASP H 5.000 . 5.800 3.066 3.066 3.066 . 0 0 "[ ]" 1 148 1 86 PRO HA 1 87 ASN H 3.600 . 4.400 2.495 2.495 2.495 . 0 0 "[ ]" 1 149 1 86 PRO QB 1 87 ASN H 5.000 . 5.800 3.952 3.952 3.952 . 0 0 "[ ]" 1 150 1 86 PRO QG 1 87 ASN H 5.000 . 5.800 4.796 4.796 4.796 . 0 0 "[ ]" 1 151 1 86 PRO QD 1 87 ASN H 5.000 . 5.800 4.349 4.349 4.349 . 0 0 "[ ]" 1 152 1 87 ASN HA 1 88 ARG H 5.000 . 5.800 2.476 2.476 2.476 . 0 0 "[ ]" 1 153 1 89 GLU HA 1 90 TYR H 3.000 . 3.500 2.326 2.326 2.326 . 0 0 "[ ]" 1 154 1 90 TYR HA 1 91 THR H 5.000 . 5.800 2.253 2.253 2.253 . 0 0 "[ ]" 1 155 1 91 THR HA 1 92 VAL H 3.000 . 3.500 2.500 2.500 2.500 . 0 0 "[ ]" 1 156 1 91 THR MG 1 92 VAL H 3.600 . 4.400 4.133 4.133 4.133 . 0 0 "[ ]" 1 157 1 93 PRO HA 1 94 GLN H 2.400 . 2.700 2.427 2.427 2.427 . 0 0 "[ ]" 1 158 1 93 PRO QB 1 94 GLN H 3.600 . 4.400 2.702 2.702 2.702 . 0 0 "[ ]" 1 159 1 98 THR HA 1 99 SER H 5.000 . 5.800 2.567 2.567 2.567 . 0 0 "[ ]" 1 160 1 98 THR MG 1 99 SER H 5.000 . 5.800 4.191 4.191 4.191 . 0 0 "[ ]" 1 161 1 100 THR HA 1 101 ALA H 3.600 . 4.400 2.182 2.182 2.182 . 0 0 "[ ]" 1 162 1 100 THR HB 1 101 ALA H 3.600 . 4.400 3.516 3.516 3.516 . 0 0 "[ ]" 1 163 1 100 THR MG 1 101 ALA H 5.000 . 5.800 4.343 4.343 4.343 . 0 0 "[ ]" 1 164 1 101 ALA HA 1 102 THR H 5.000 . 5.800 3.005 3.005 3.005 . 0 0 "[ ]" 1 165 1 101 ALA MB 1 102 THR H 3.600 . 4.400 1.879 1.879 1.879 0.021 1 0 "[ ]" 1 166 1 102 THR HA 1 103 VAL H 3.000 . 3.500 2.416 2.416 2.416 . 0 0 "[ ]" 1 167 1 102 THR MG 1 103 VAL H 3.600 . 4.400 3.562 3.562 3.562 . 0 0 "[ ]" 1 168 1 103 VAL HA 1 104 THR H 3.000 . 3.500 2.449 2.449 2.449 . 0 0 "[ ]" 1 169 1 103 VAL MG1 1 104 THR H 3.600 . 4.400 3.901 3.901 3.901 . 0 0 "[ ]" 1 170 1 104 THR HA 1 105 ASP H 5.000 . 5.800 2.158 2.158 2.158 . 0 0 "[ ]" 1 171 1 104 THR HB 1 105 ASP H 5.000 . 5.800 2.950 2.950 2.950 . 0 0 "[ ]" 1 172 1 104 THR MG 1 105 ASP H 5.000 . 5.800 2.996 2.996 2.996 . 0 0 "[ ]" 1 173 1 105 ASP HA 1 106 THR H 5.000 . 5.800 2.612 2.612 2.612 . 0 0 "[ ]" 1 174 1 106 THR HA 1 107 TRP H 5.000 . 5.800 2.249 2.249 2.249 . 0 0 "[ ]" 1 175 1 107 TRP HA 1 108 ARG H 5.000 . 5.800 2.219 2.219 2.219 . 0 0 "[ ]" 1 176 1 25 LEU QD 1 32 LEU QD . . 2.700 2.702 2.702 2.702 0.002 1 0 "[ ]" 1 177 1 9 VAL MG1 1 103 VAL MG2 2.400 . 2.700 1.527 1.527 1.527 0.373 1 0 "[ ]" 1 178 1 9 VAL MG2 1 103 VAL MG2 3.000 . 3.500 2.862 2.862 2.862 . 0 0 "[ ]" 1 179 1 9 VAL MG1 1 103 VAL MG1 2.400 . 2.700 2.938 2.938 2.938 0.238 1 0 "[ ]" 1 180 1 9 VAL MG2 1 103 VAL MG1 3.000 . 3.500 3.819 3.819 3.819 0.319 1 0 "[ ]" 1 181 1 13 LEU QD 1 15 ALA MB 2.400 . 2.700 1.891 1.891 1.891 0.009 1 0 "[ ]" 1 182 1 13 LEU QD 1 23 ILE MG 2.400 . 2.700 2.608 2.608 2.608 . 0 0 "[ ]" 1 183 1 13 LEU QD 1 23 ILE MD 2.600 . 3.000 1.853 1.853 1.853 0.047 1 0 "[ ]" 1 184 1 32 LEU QD 1 61 LEU QD . . 2.700 1.959 1.959 1.959 . 0 0 "[ ]" 1 185 1 32 LEU QD 1 61 LEU QB 2.600 . 3.000 2.756 2.756 2.756 . 0 0 "[ ]" 1 186 1 72 ILE MG 1 80 VAL MG1 2.600 . 3.000 3.162 3.162 3.162 0.162 1 0 "[ ]" 1 187 1 72 ILE MD 1 80 VAL MG1 2.600 . 3.000 3.019 3.019 3.019 0.019 1 0 "[ ]" 1 188 1 74 ILE MD 1 80 VAL MG1 2.400 . 2.700 2.823 2.823 2.823 0.123 1 0 "[ ]" 1 189 1 15 ALA MB 1 23 ILE MD 3.000 . 3.500 1.751 1.751 1.751 0.149 1 0 "[ ]" 1 190 1 25 LEU QD 1 41 ILE HB 3.600 . 4.400 2.823 2.823 2.823 . 0 0 "[ ]" 1 191 1 25 LEU QD 1 43 LEU QD . . 3.500 1.899 1.899 1.899 0.001 1 0 "[ ]" 1 192 1 26 VAL QG 1 72 ILE MG 2.600 . 2.700 1.766 1.766 1.766 0.134 1 0 "[ ]" 1 193 1 29 ILE QG 1 61 LEU QD 2.400 . 2.700 1.883 1.883 1.883 0.017 1 0 "[ ]" 1 194 1 43 LEU H 1 44 SER H 5.000 . 5.800 4.529 4.529 4.529 . 0 0 "[ ]" 1 195 1 6 ALA H 1 7 VAL H 5.000 . 5.800 4.612 4.612 4.612 . 0 0 "[ ]" 1 196 1 15 ALA H 1 55 TRP HD1 3.000 . 3.500 2.239 2.239 2.239 . 0 0 "[ ]" 1 197 1 5 THR H 1 6 ALA H 3.000 . 3.500 2.746 2.746 2.746 . 0 0 "[ ]" 1 198 1 44 SER H 1 45 ALA H 5.000 . 5.800 4.469 4.469 4.469 . 0 0 "[ ]" 1 199 1 30 SER H 1 31 GLN H 5.000 . 5.800 2.875 2.875 2.875 . 0 0 "[ ]" 1 200 1 10 THR H 1 11 PHE H 5.000 . 5.800 4.421 4.421 4.421 . 0 0 "[ ]" 1 201 1 11 PHE H 1 12 ASP H 5.000 . 5.800 4.503 4.503 4.503 . 0 0 "[ ]" 1 202 1 12 ASP H 1 13 LEU H 5.000 . 5.800 3.951 3.951 3.951 . 0 0 "[ ]" 1 203 1 13 LEU H 1 14 THR H 5.000 . 5.800 4.381 4.381 4.381 . 0 0 "[ ]" 1 204 1 105 ASP H 1 106 THR H 5.000 . 5.800 4.365 4.365 4.365 . 0 0 "[ ]" 1 205 1 75 GLU H 1 76 SER H 5.000 . 5.800 4.509 4.509 4.509 . 0 0 "[ ]" 1 206 1 24 TYR H 1 25 LEU H 5.000 . 5.800 4.528 4.528 4.528 . 0 0 "[ ]" 1 207 1 14 THR H 1 15 ALA H 5.000 . 5.800 4.359 4.359 4.359 . 0 0 "[ ]" 1 208 1 41 ILE H 1 42 ALA H 5.000 . 5.800 3.661 3.661 3.661 . 0 0 "[ ]" 1 209 1 104 THR H 1 105 ASP H 5.000 . 5.800 4.605 4.605 4.605 . 0 0 "[ ]" 1 210 1 103 VAL H 1 104 THR H 5.000 . 5.800 3.177 3.177 3.177 . 0 0 "[ ]" 1 211 1 102 THR H 1 103 VAL H 5.000 . 5.800 4.471 4.471 4.471 . 0 0 "[ ]" 1 212 1 106 THR H 1 107 TRP H 5.000 . 5.800 4.306 4.306 4.306 . 0 0 "[ ]" 1 213 1 15 ALA H 1 16 THR H 5.000 . 5.800 3.884 3.884 3.884 . 0 0 "[ ]" 1 214 1 84 SER H 1 85 ASP H 5.000 . 5.800 2.701 2.701 2.701 . 0 0 "[ ]" 1 215 1 80 VAL H 1 81 GLU H 5.000 . 5.800 4.427 4.427 4.427 . 0 0 "[ ]" 1 216 1 46 ASP H 1 47 LYS H 5.000 . 5.800 2.981 2.981 2.981 . 0 0 "[ ]" 1 217 1 8 ALA H 1 9 VAL H 5.000 . 5.800 4.399 4.399 4.399 . 0 0 "[ ]" 1 218 1 39 ASP H 1 40 GLY H 2.400 . 2.700 2.751 2.751 2.751 0.051 1 0 "[ ]" 1 219 1 45 ALA H 1 46 ASP H 3.600 . 4.400 3.518 3.518 3.518 . 0 0 "[ ]" 1 220 1 49 THR H 1 50 SER H 3.600 . 4.400 2.122 2.122 2.122 . 0 0 "[ ]" 1 221 1 37 THR H 1 38 SER H 3.600 . 4.400 2.887 2.887 2.887 . 0 0 "[ ]" 1 222 1 36 GLU H 1 37 THR H 3.600 . 4.400 3.027 3.027 3.027 . 0 0 "[ ]" 1 223 1 99 SER H 1 100 THR H 3.600 . 4.400 2.858 2.858 2.858 . 0 0 "[ ]" 1 224 1 79 SER H 1 80 VAL H 5.000 . 5.800 3.961 3.961 3.961 . 0 0 "[ ]" 1 225 1 78 ASP H 1 79 SER H 3.000 . 3.500 3.345 3.345 3.345 . 0 0 "[ ]" 1 226 1 20 GLY H 1 21 GLU H 5.000 . 5.800 2.215 2.215 2.215 . 0 0 "[ ]" 1 227 1 42 ALA H 1 43 LEU H 5.000 . 5.800 4.544 4.544 4.544 . 0 0 "[ ]" 1 228 1 38 SER H 1 39 ASP H 2.600 . 3.000 2.802 2.802 2.802 . 0 0 "[ ]" 1 229 1 50 SER H 1 51 SER H 3.000 . 3.500 3.813 3.813 3.813 0.313 1 0 "[ ]" 1 230 1 90 TYR QE 1 91 THR H 5.000 . 5.800 5.003 5.003 5.003 . 0 0 "[ ]" 1 231 1 90 TYR QD 1 91 THR H 3.000 . 3.500 3.497 3.497 3.497 . 0 0 "[ ]" 1 232 1 32 LEU H 1 33 GLY H 3.600 . 4.400 3.024 3.024 3.024 . 0 0 "[ ]" 1 233 1 48 TYR H 1 48 TYR QE 3.600 . 4.400 4.547 4.547 4.547 0.147 1 0 "[ ]" 1 234 1 48 TYR H 1 48 TYR QD 2.600 . 3.000 2.761 2.761 2.761 . 0 0 "[ ]" 1 235 1 48 TYR QD 1 55 TRP HD1 3.600 . 4.400 5.094 5.094 5.094 0.694 1 1 [+] 1 236 1 48 TYR QE 1 55 TRP HD1 5.000 . 5.800 4.596 4.596 4.596 . 0 0 "[ ]" 1 237 1 24 TYR QD 1 43 LEU H 3.000 . 3.500 4.966 4.966 4.966 1.466 1 1 [+] 1 238 1 56 TYR HA 1 56 TYR QD 2.600 . 3.000 3.227 3.227 3.227 0.227 1 0 "[ ]" 1 239 1 56 TYR HA 1 56 TYR QE 5.000 . 5.800 5.273 5.273 5.273 . 0 0 "[ ]" 1 240 1 19 TYR H 1 20 GLY H 5.000 . 5.800 3.118 3.118 3.118 . 0 0 "[ ]" 1 241 1 31 GLN H 1 32 LEU H 5.000 . 5.800 2.250 2.250 2.250 . 0 0 "[ ]" 1 242 1 34 ASP H 1 35 TRP H 3.000 . 3.500 2.909 2.909 2.909 . 0 0 "[ ]" 1 243 1 33 GLY H 1 34 ASP H 2.600 . 3.000 3.054 3.054 3.054 0.054 1 0 "[ ]" 1 244 1 51 SER H 1 52 ASP H 2.400 . 2.700 2.288 2.288 2.288 . 0 0 "[ ]" 1 245 1 35 TRP H 1 36 GLU H 5.000 . 5.800 2.205 2.205 2.205 . 0 0 "[ ]" 1 246 1 48 TYR H 1 49 THR H 5.000 . 5.800 4.665 4.665 4.665 . 0 0 "[ ]" 1 247 1 27 GLY H 1 28 SER H 5.000 . 5.800 4.604 4.604 4.604 . 0 0 "[ ]" 1 248 1 77 ASP H 1 78 ASP H 2.400 . 2.700 2.812 2.812 2.812 0.112 1 0 "[ ]" 1 249 1 40 GLY H 1 41 ILE H 3.000 . 3.500 3.708 3.708 3.708 0.208 1 0 "[ ]" 1 250 1 31 GLN H 1 33 GLY H 3.600 . 4.400 4.725 4.725 4.725 0.325 1 0 "[ ]" 1 251 1 82 TRP H 1 83 GLU H 3.600 . 4.400 4.156 4.156 4.156 . 0 0 "[ ]" 1 252 1 83 GLU H 1 84 SER H 5.000 . 5.800 4.025 4.025 4.025 . 0 0 "[ ]" 1 253 1 76 SER H 1 77 ASP H 3.000 . 3.500 2.393 2.393 2.393 . 0 0 "[ ]" 1 254 1 47 LYS H 1 48 TYR H 3.600 . 4.400 2.314 2.314 2.314 . 0 0 "[ ]" 1 255 1 48 TYR QD 1 49 THR H 3.000 . 3.500 3.750 3.750 3.750 0.250 1 0 "[ ]" 1 256 1 46 ASP H 1 56 TYR QE 5.000 . 5.800 2.935 2.935 2.935 . 0 0 "[ ]" 1 257 1 24 TYR QD 1 26 VAL H 3.600 . 4.400 3.330 3.330 3.330 . 0 0 "[ ]" 1 258 1 90 TYR H 1 91 THR H 5.000 . 5.800 4.293 4.293 4.293 . 0 0 "[ ]" 1 259 1 56 TYR H 1 56 TYR QD 2.600 . 3.000 1.497 1.497 1.497 0.403 1 0 "[ ]" 1 260 1 56 TYR H 1 56 TYR QE 2.600 . 3.000 3.612 3.612 3.612 0.612 1 1 [+] 1 261 1 56 TYR QD 1 57 VAL H 3.600 . 4.400 3.030 3.030 3.030 . 0 0 "[ ]" 1 262 1 56 TYR QE 1 57 VAL H 5.000 . 5.800 4.248 4.248 4.248 . 0 0 "[ ]" 1 263 1 24 TYR QD 1 42 ALA H 2.400 . 2.700 4.262 4.262 4.262 1.562 1 1 [+] 1 264 1 91 THR H 1 92 VAL H 5.000 . 5.800 3.701 3.701 3.701 . 0 0 "[ ]" 1 265 1 24 TYR QD 1 74 ILE H 2.600 . 3.000 3.285 3.285 3.285 0.285 1 0 "[ ]" 1 266 1 69 TYR H 1 69 TYR QD 5.000 . 5.800 3.427 3.427 3.427 . 0 0 "[ ]" 1 267 1 24 TYR H 1 24 TYR QD 2.400 . 2.700 3.638 3.638 3.638 0.938 1 1 [+] 1 268 1 29 ILE H 1 30 SER H 5.000 . 5.800 4.365 4.365 4.365 . 0 0 "[ ]" 1 269 1 24 TYR QD 1 25 LEU H 2.400 . 2.700 2.119 2.119 2.119 . 0 0 "[ ]" 1 270 1 11 PHE H 1 11 PHE QD 2.400 . 2.700 1.729 1.729 1.729 0.171 1 0 "[ ]" 1 271 1 11 PHE H 1 11 PHE QE 5.000 . 5.800 3.767 3.767 3.767 . 0 0 "[ ]" 1 272 1 48 TYR QD 1 55 TRP H 3.000 . 3.500 3.260 3.260 3.260 . 0 0 "[ ]" 1 273 1 48 TYR QE 1 55 TRP H 5.000 . 5.800 3.586 3.586 3.586 . 0 0 "[ ]" 1 274 1 47 LYS H 1 56 TYR QD 5.000 . 5.800 4.514 4.514 4.514 . 0 0 "[ ]" 1 275 1 47 LYS H 1 56 TYR QE 3.600 . 4.400 4.176 4.176 4.176 . 0 0 "[ ]" 1 276 1 47 LYS H 1 48 TYR QD 5.000 . 5.800 4.727 4.727 4.727 . 0 0 "[ ]" 1 277 1 69 TYR H 1 70 LYS H 5.000 . 5.800 2.998 2.998 2.998 . 0 0 "[ ]" 1 278 1 75 GLU H 1 79 SER H 5.000 . 5.800 4.154 4.154 4.154 . 0 0 "[ ]" 1 279 1 102 THR HA 1 103 VAL HB 3.600 . 4.400 4.727 4.727 4.727 0.327 1 0 "[ ]" 1 280 1 25 LEU QB 1 69 TYR HA 5.000 . 5.800 5.627 5.627 5.627 . 0 0 "[ ]" 1 281 1 104 THR MG 1 105 ASP HA 3.600 . 4.400 4.812 4.812 4.812 0.412 1 0 "[ ]" 1 282 1 25 LEU QB 1 71 PHE HA 5.000 . 5.800 4.373 4.373 4.373 . 0 0 "[ ]" 1 283 1 57 VAL MG2 1 58 THR HA 3.600 . 4.400 2.894 2.894 2.894 . 0 0 "[ ]" 1 284 1 9 VAL MG2 1 100 THR HA 3.600 . 4.400 3.725 3.725 3.725 . 0 0 "[ ]" 1 285 1 9 VAL MG1 1 100 THR HA 3.000 . 3.500 3.722 3.722 3.722 0.222 1 0 "[ ]" 1 286 1 10 THR HA 1 58 THR MG . . 3.500 3.351 3.351 3.351 . 0 0 "[ ]" 1 287 1 58 THR HA 1 59 VAL QG 3.600 . 4.400 3.661 3.661 3.661 . 0 0 "[ ]" 1 288 1 25 LEU HG 1 69 TYR HA 5.000 . 5.800 5.561 5.561 5.561 . 0 0 "[ ]" 1 289 1 25 LEU HG 1 71 PHE HA 5.000 . 5.800 3.092 3.092 3.092 . 0 0 "[ ]" 1 290 1 66 SER HA 1 91 THR MG 2.600 . 3.000 2.326 2.326 2.326 . 0 0 "[ ]" 1 291 1 102 THR HA 1 103 VAL MG1 5.000 . 5.800 5.065 5.065 5.065 . 0 0 "[ ]" 1 292 1 102 THR HA 1 103 VAL MG2 3.600 . 4.400 2.594 2.594 2.594 . 0 0 "[ ]" 1 293 1 22 ASN HA 1 23 ILE MG 3.600 . 4.400 4.052 4.052 4.052 . 0 0 "[ ]" 1 294 1 25 LEU QD 1 69 TYR HA 3.000 . 3.500 3.494 3.494 3.494 . 0 0 "[ ]" 1 295 1 22 ASN HA 1 23 ILE MD 5.000 . 5.800 5.643 5.643 5.643 . 0 0 "[ ]" 1 296 1 25 LEU QD 1 71 PHE HA 5.000 . 5.800 3.812 3.812 3.812 . 0 0 "[ ]" 1 297 1 68 GLU HA 1 69 TYR HA 3.600 . 4.400 4.476 4.476 4.476 0.076 1 0 "[ ]" 1 298 1 104 THR HA 1 105 ASP HA 5.000 . 5.800 4.423 4.423 4.423 . 0 0 "[ ]" 1 299 1 72 ILE HA 1 73 ARG HA 5.000 . 5.800 4.419 4.419 4.419 . 0 0 "[ ]" 1 300 1 58 THR HA 1 59 VAL HA 5.000 . 5.800 4.477 4.477 4.477 . 0 0 "[ ]" 1 301 1 57 VAL HA 1 58 THR HA 5.000 . 5.800 4.530 4.530 4.530 . 0 0 "[ ]" 1 302 1 9 VAL HA 1 100 THR HA 5.000 . 5.800 3.480 3.480 3.480 . 0 0 "[ ]" 1 303 1 13 LEU HA 1 106 THR HB 3.000 . 3.500 3.588 3.588 3.588 0.088 1 0 "[ ]" 1 304 1 66 SER HA 1 91 THR HB 5.000 . 5.800 4.310 4.310 4.310 . 0 0 "[ ]" 1 305 1 12 ASP HA 1 56 TYR HB3 5.000 . 5.800 4.371 4.371 4.371 . 0 0 "[ ]" 1 306 1 12 ASP HA 1 56 TYR HB2 5.000 . 5.800 3.610 3.610 3.610 . 0 0 "[ ]" 1 307 1 68 GLU HA 1 69 TYR QB 5.000 . 5.800 3.962 3.962 3.962 . 0 0 "[ ]" 1 308 1 68 GLU HA 1 89 GLU QG 5.000 . 5.800 4.767 4.767 4.767 . 0 0 "[ ]" 1 309 1 68 GLU HA 1 89 GLU QB 5.000 . 5.800 2.923 2.923 2.923 . 0 0 "[ ]" 1 310 1 58 THR HA 1 59 VAL HB 5.000 . 5.800 5.182 5.182 5.182 . 0 0 "[ ]" 1 311 1 68 GLU QB 1 89 GLU HA 5.000 . 5.800 4.137 4.137 4.137 . 0 0 "[ ]" 1 312 1 72 ILE QG 1 82 TRP HE1 2.600 . 3.000 3.368 3.368 3.368 0.368 1 0 "[ ]" 1 313 1 72 ILE MG 1 82 TRP HE1 3.600 . 4.400 3.516 3.516 3.516 . 0 0 "[ ]" 1 314 1 72 ILE MD 1 82 TRP HE1 3.600 . 4.400 3.600 3.600 3.600 . 0 0 "[ ]" 1 315 1 80 VAL HB 1 82 TRP HE1 3.000 . 3.500 2.489 2.489 2.489 . 0 0 "[ ]" 1 316 1 80 VAL MG1 1 82 TRP HE1 2.400 . 2.700 2.625 2.625 2.625 . 0 0 "[ ]" 1 317 1 80 VAL MG2 1 82 TRP HE1 2.600 . 3.000 2.070 2.070 2.070 . 0 0 "[ ]" 1 318 1 28 SER H 1 35 TRP HE1 5.000 . 5.800 4.150 4.150 4.150 . 0 0 "[ ]" 1 319 1 28 SER HA 1 35 TRP HE1 3.000 . 3.500 2.192 2.192 2.192 . 0 0 "[ ]" 1 320 1 29 ILE HA 1 35 TRP HE1 5.000 . 5.800 5.679 5.679 5.679 . 0 0 "[ ]" 1 321 1 83 GLU HA 1 107 TRP HE1 5.000 . 5.800 5.872 5.872 5.872 0.072 1 0 "[ ]" 1 322 1 36 GLU HA 1 38 SER H 5.000 . 5.800 3.208 3.208 3.208 . 0 0 "[ ]" 1 323 1 21 GLU HA 1 76 SER H 5.000 . 5.800 4.387 4.387 4.387 . 0 0 "[ ]" 1 324 1 45 ALA HA 1 47 LYS H 5.000 . 5.800 4.146 4.146 4.146 . 0 0 "[ ]" 1 325 1 44 SER HA 1 46 ASP H 5.000 . 5.800 4.621 4.621 4.621 . 0 0 "[ ]" 1 326 1 14 THR HB 1 107 TRP H 3.600 . 4.400 3.549 3.549 3.549 . 0 0 "[ ]" 1 327 1 44 SER H 1 57 VAL HB 5.000 . 5.800 3.741 3.741 3.741 . 0 0 "[ ]" 1 328 1 44 SER H 1 57 VAL MG1 5.000 . 5.800 4.648 4.648 4.648 . 0 0 "[ ]" 1 329 1 44 SER H 1 57 VAL MG2 5.000 . 5.800 4.920 4.920 4.920 . 0 0 "[ ]" 1 330 1 43 LEU HG 1 58 THR H 5.000 . 5.800 5.178 5.178 5.178 . 0 0 "[ ]" 1 331 1 36 GLU HB3 1 38 SER H 3.000 . 3.500 3.523 3.523 3.523 0.023 1 0 "[ ]" 1 332 1 36 GLU HB2 1 38 SER H 3.600 . 4.400 4.540 4.540 4.540 0.140 1 0 "[ ]" 1 333 1 36 GLU QG 1 38 SER H 2.400 . 2.700 2.335 2.335 2.335 . 0 0 "[ ]" 1 334 1 23 ILE MD 1 55 TRP HE1 3.000 . 3.500 3.465 3.465 3.465 . 0 0 "[ ]" 1 335 1 13 LEU QD 1 15 ALA H 5.000 . 5.800 3.145 3.145 3.145 . 0 0 "[ ]" 1 336 1 13 LEU QD 1 105 ASP H 3.600 . 4.400 4.502 4.502 4.502 0.102 1 0 "[ ]" 1 337 1 23 ILE MD 1 74 ILE H 3.600 . 4.400 4.794 4.794 4.794 0.394 1 0 "[ ]" 1 338 1 28 SER H 1 32 LEU QD 3.000 . 3.500 3.743 3.743 3.743 0.243 1 0 "[ ]" 1 339 1 9 VAL MG1 1 102 THR H 3.600 . 4.400 3.234 3.234 3.234 . 0 0 "[ ]" 1 340 1 13 LEU QD 1 107 TRP H 3.600 . 4.400 1.920 1.920 1.920 . 0 0 "[ ]" 1 341 1 11 PHE QD 1 58 THR HA 3.600 . 4.400 3.290 3.290 3.290 . 0 0 "[ ]" 1 342 1 22 ASN HA 1 24 TYR QD 3.600 . 4.400 5.365 5.365 5.365 0.965 1 1 [+] 1 343 1 29 ILE HA 1 35 TRP HD1 5.000 . 5.800 6.045 6.045 6.045 0.245 1 0 "[ ]" 1 344 1 23 ILE HA 1 24 TYR QD 3.000 . 3.500 4.421 4.421 4.421 0.921 1 1 [+] 1 345 1 37 THR HA 1 39 ASP H 3.600 . 4.400 3.881 3.881 3.881 . 0 0 "[ ]" 1 346 1 28 SER HA 1 35 TRP HD1 2.400 . 2.700 3.252 3.252 3.252 0.552 1 1 [+] 1 347 1 28 SER QB 1 35 TRP HD1 3.600 . 4.400 4.166 4.166 4.166 . 0 0 "[ ]" 1 348 1 27 GLY QA 1 69 TYR QD 3.600 . 4.400 3.519 3.519 3.519 . 0 0 "[ ]" 1 349 1 90 TYR QD 1 92 VAL HA 2.600 . 3.000 2.841 2.841 2.841 . 0 0 "[ ]" 1 350 1 24 TYR QD 1 25 LEU HA 3.600 . 4.400 4.282 4.282 4.282 . 0 0 "[ ]" 1 351 1 24 TYR QD 1 41 ILE HA 2.600 . 3.000 4.381 4.381 4.381 1.381 1 1 [+] 1 352 1 24 TYR QD 1 40 GLY QA 2.600 . 3.000 2.166 2.166 2.166 . 0 0 "[ ]" 1 353 1 24 TYR QD 1 42 ALA HA 2.400 . 2.700 3.575 3.575 3.575 0.875 1 1 [+] 1 354 1 24 TYR QD 1 42 ALA MB 2.400 . 2.700 3.146 3.146 3.146 0.446 1 0 "[ ]" 1 355 1 24 TYR QD 1 74 ILE HB 2.400 . 2.700 1.756 1.756 1.756 0.144 1 0 "[ ]" 1 356 1 90 TYR QE 1 92 VAL HA 2.400 . 2.700 2.525 2.525 2.525 . 0 0 "[ ]" 1 357 1 90 TYR QE 1 92 VAL HB 3.600 . 4.400 4.483 4.483 4.483 0.083 1 0 "[ ]" 1 358 1 26 VAL HB 1 36 GLU H 5.000 . 5.800 4.142 4.142 4.142 . 0 0 "[ ]" 1 359 1 80 VAL HB 1 82 TRP HD1 5.000 . 5.800 1.979 1.979 1.979 . 0 0 "[ ]" 1 360 1 81 GLU QB 1 82 TRP HD1 5.000 . 5.800 4.784 4.784 4.784 . 0 0 "[ ]" 1 361 1 81 GLU QG 1 82 TRP HD1 3.600 . 4.400 4.819 4.819 4.819 0.419 1 0 "[ ]" 1 362 1 90 TYR QD 1 92 VAL MG1 2.600 . 3.000 3.221 3.221 3.221 0.221 1 0 "[ ]" 1 363 1 90 TYR QD 1 92 VAL MG2 2.400 . 2.700 1.815 1.815 1.815 0.085 1 0 "[ ]" 1 364 1 90 TYR QE 1 92 VAL MG1 2.400 . 2.700 2.267 2.267 2.267 . 0 0 "[ ]" 1 365 1 90 TYR QE 1 92 VAL MG2 2.400 . 2.700 2.634 2.634 2.634 . 0 0 "[ ]" 1 366 1 43 LEU QB 1 56 TYR QD 5.000 . 5.800 3.255 3.255 3.255 . 0 0 "[ ]" 1 367 1 43 LEU QB 1 56 TYR QE 5.000 . 5.800 4.621 4.621 4.621 . 0 0 "[ ]" 1 368 1 12 ASP HB3 1 56 TYR HA 5.000 . 5.800 4.315 4.315 4.315 . 0 0 "[ ]" 1 369 1 22 ASN QB 1 24 TYR QD 2.600 . 3.000 2.901 2.901 2.901 . 0 0 "[ ]" 1 370 1 26 VAL QG 1 36 GLU H . . 3.500 1.801 1.801 1.801 0.099 1 0 "[ ]" 1 371 1 23 ILE MD 1 55 TRP HD1 2.600 . 3.000 3.574 3.574 3.574 0.574 1 1 [+] 1 372 1 13 LEU QD 1 55 TRP HD1 3.000 . 3.500 3.571 3.571 3.571 0.071 1 0 "[ ]" 1 373 1 31 GLN QE 1 32 LEU QD 5.000 . 5.800 2.208 2.208 2.208 . 0 0 "[ ]" 1 374 1 31 GLN QE 1 61 LEU QD 3.000 . 3.500 2.542 2.542 2.542 . 0 0 "[ ]" 1 375 1 26 VAL QG 1 35 TRP H 3.000 . 3.500 2.440 2.440 2.440 . 0 0 "[ ]" 1 376 1 26 VAL QG 1 35 TRP HZ2 5.000 . 5.800 4.893 4.893 4.893 . 0 0 "[ ]" 1 377 1 26 VAL QG 1 35 TRP HE3 2.600 . 3.000 3.088 3.088 3.088 0.088 1 0 "[ ]" 1 378 1 26 VAL QG 1 35 TRP HD1 5.000 . 5.800 4.901 4.901 4.901 . 0 0 "[ ]" 1 379 1 26 VAL QG 1 82 TRP HZ2 5.000 . 5.800 3.155 3.155 3.155 . 0 0 "[ ]" 1 380 1 26 VAL QG 1 82 TRP HZ3 2.400 . 2.700 2.296 2.296 2.296 . 0 0 "[ ]" 1 381 1 26 VAL QG 1 82 TRP HH2 2.400 . 2.700 2.179 2.179 2.179 . 0 0 "[ ]" 1 382 1 72 ILE MD 1 82 TRP HD1 5.000 . 5.800 4.584 4.584 4.584 . 0 0 "[ ]" 1 383 1 72 ILE MD 1 82 TRP HE3 5.000 . 5.800 4.311 4.311 4.311 . 0 0 "[ ]" 1 384 1 72 ILE MD 1 82 TRP HZ2 3.000 . 3.500 3.198 3.198 3.198 . 0 0 "[ ]" 1 385 1 72 ILE MD 1 82 TRP HH2 5.000 . 5.800 3.786 3.786 3.786 . 0 0 "[ ]" 1 386 1 23 ILE MD 1 107 TRP HZ2 5.000 . 5.800 4.061 4.061 4.061 . 0 0 "[ ]" 1 387 1 72 ILE MG 1 82 TRP HD1 3.000 . 3.500 3.420 3.420 3.420 . 0 0 "[ ]" 1 388 1 80 VAL MG1 1 82 TRP HD1 2.400 . 2.700 2.637 2.637 2.637 . 0 0 "[ ]" 1 389 1 80 VAL MG2 1 82 TRP HD1 2.600 . 3.000 3.361 3.361 3.361 0.361 1 0 "[ ]" 1 390 1 23 ILE MD 1 107 TRP HZ3 3.600 . 4.400 4.591 4.591 4.591 0.191 1 0 "[ ]" 1 391 1 11 PHE QD 1 103 VAL MG1 2.400 . 2.700 1.844 1.844 1.844 0.056 1 0 "[ ]" 1 392 1 11 PHE QD 1 103 VAL MG2 2.400 . 2.700 2.740 2.740 2.740 0.040 1 0 "[ ]" 1 393 1 90 TYR QD 1 103 VAL MG2 2.400 . 2.700 2.924 2.924 2.924 0.224 1 0 "[ ]" 1 394 1 9 VAL MG1 1 11 PHE QD 5.000 . 5.800 4.354 4.354 4.354 . 0 0 "[ ]" 1 395 1 11 PHE QD 1 32 LEU QD 5.000 . 5.800 4.856 4.856 4.856 . 0 0 "[ ]" 1 396 1 9 VAL MG1 1 90 TYR QD 2.400 . 2.700 2.763 2.763 2.763 0.063 1 0 "[ ]" 1 397 1 32 LEU QD 1 69 TYR QD 5.000 . 5.800 2.898 2.898 2.898 . 0 0 "[ ]" 1 398 1 32 LEU QD 1 69 TYR QE 3.600 . 4.400 2.331 2.331 2.331 . 0 0 "[ ]" 1 399 1 11 PHE QD 1 13 LEU QD 5.000 . 5.800 5.909 5.909 5.909 0.109 1 0 "[ ]" 1 400 1 72 ILE MD 1 82 TRP HZ3 5.000 . 5.800 4.274 4.274 4.274 . 0 0 "[ ]" 1 401 1 61 LEU QD 1 69 TYR QD 5.000 . 5.800 4.250 4.250 4.250 . 0 0 "[ ]" 1 402 1 61 LEU QD 1 69 TYR QE 5.000 . 5.800 2.609 2.609 2.609 . 0 0 "[ ]" 1 403 1 11 PHE QD 1 41 ILE MG 5.000 . 5.800 3.400 3.400 3.400 . 0 0 "[ ]" 1 404 1 11 PHE QD 1 41 ILE MD 5.000 . 5.800 3.414 3.414 3.414 . 0 0 "[ ]" 1 405 1 90 TYR QE 1 103 VAL MG1 3.000 . 3.500 3.575 3.575 3.575 0.075 1 0 "[ ]" 1 406 1 90 TYR QE 1 103 VAL MG2 2.400 . 2.700 2.398 2.398 2.398 . 0 0 "[ ]" 1 407 1 11 PHE QE 1 103 VAL MG1 3.000 . 3.500 2.341 2.341 2.341 . 0 0 "[ ]" 1 408 1 11 PHE QE 1 103 VAL MG2 5.000 . 5.800 2.389 2.389 2.389 . 0 0 "[ ]" 1 409 1 11 PHE HZ 1 103 VAL MG2 2.600 . 3.000 3.208 3.208 3.208 0.208 1 0 "[ ]" 1 410 1 11 PHE QE 1 25 LEU QD 5.000 . 5.800 2.413 2.413 2.413 . 0 0 "[ ]" 1 411 1 22 ASN QD 1 25 LEU QD 5.000 . 5.800 5.834 5.834 5.834 0.034 1 0 "[ ]" 1 412 1 9 VAL MG1 1 90 TYR QE 2.400 . 2.700 1.811 1.811 1.811 0.089 1 0 "[ ]" 1 413 1 9 VAL MG1 1 11 PHE HZ 5.000 . 5.800 4.023 4.023 4.023 . 0 0 "[ ]" 1 414 1 9 VAL MG1 1 11 PHE QE 5.000 . 5.800 3.649 3.649 3.649 . 0 0 "[ ]" 1 415 1 11 PHE HZ 1 32 LEU QD 5.000 . 5.800 3.385 3.385 3.385 . 0 0 "[ ]" 1 416 1 11 PHE QE 1 32 LEU QD 5.000 . 5.800 3.456 3.456 3.456 . 0 0 "[ ]" 1 417 1 29 ILE H 1 32 LEU QD 5.000 . 5.800 3.783 3.783 3.783 . 0 0 "[ ]" 1 418 1 29 ILE H 1 61 LEU QD 3.000 . 3.500 4.052 4.052 4.052 0.552 1 1 [+] 1 419 1 11 PHE QE 1 41 ILE MG 5.000 . 5.800 2.519 2.519 2.519 . 0 0 "[ ]" 1 420 1 11 PHE QE 1 41 ILE MD 2.400 . 2.700 2.516 2.516 2.516 . 0 0 "[ ]" 1 421 1 11 PHE HZ 1 41 ILE MG 2.400 . 2.700 2.827 2.827 2.827 0.127 1 0 "[ ]" 1 422 1 11 PHE HZ 1 41 ILE MD 2.400 . 2.700 2.494 2.494 2.494 . 0 0 "[ ]" 1 423 1 11 PHE QD 1 43 LEU QB 5.000 . 5.800 5.546 5.546 5.546 . 0 0 "[ ]" 1 424 1 9 VAL HB 1 11 PHE QD 5.000 . 5.800 3.932 3.932 3.932 . 0 0 "[ ]" 1 425 1 23 ILE MD 1 73 ARG HA 3.000 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1 426 1 23 ILE MD 1 54 LEU QD 5.000 . 5.800 5.409 5.409 5.409 . 0 0 "[ ]" 1 427 1 72 ILE MG 1 82 TRP HA 2.400 . 2.700 1.854 1.854 1.854 0.046 1 0 "[ ]" 1 428 1 13 LEU QD 1 43 LEU QD 3.000 . 3.500 2.626 2.626 2.626 . 0 0 "[ ]" 1 429 1 11 PHE QB 1 25 LEU QD 2.600 . 3.000 2.219 2.219 2.219 . 0 0 "[ ]" 1 430 1 13 LEU QD 1 55 TRP QB 5.000 . 5.800 3.203 3.203 3.203 . 0 0 "[ ]" 1 431 1 13 LEU QD 1 14 THR HA 2.600 . 3.000 3.247 3.247 3.247 0.247 1 0 "[ ]" 1 432 1 61 LEU QD 1 92 VAL MG1 3.000 . 3.500 3.723 3.723 3.723 0.223 1 0 "[ ]" 1 433 1 29 ILE QG 1 32 LEU QD 3.600 . 4.400 4.168 4.168 4.168 . 0 0 "[ ]" 1 434 1 26 VAL HA 1 32 LEU QD 3.600 . 4.400 3.622 3.622 3.622 . 0 0 "[ ]" 1 435 1 45 ALA MB 1 48 TYR QB 3.600 . 4.400 1.506 1.506 1.506 0.394 1 0 "[ ]" 1 436 1 26 VAL HB 1 37 THR HA 3.600 . 4.400 2.248 2.248 2.248 . 0 0 "[ ]" 1 437 1 26 VAL QG 1 37 THR HA 2.600 . 3.000 1.790 1.790 1.790 0.110 1 0 "[ ]" 1 438 1 26 VAL HB 1 40 GLY H 5.000 . 5.800 4.741 4.741 4.741 . 0 0 "[ ]" 1 439 1 26 VAL QG 1 40 GLY H 5.000 . 5.800 3.756 3.756 3.756 . 0 0 "[ ]" 1 440 1 37 THR HA 1 40 GLY H 3.600 . 4.400 3.270 3.270 3.270 . 0 0 "[ ]" 1 441 1 33 GLY H 1 37 THR HA 5.000 . 5.800 6.143 6.143 6.143 0.343 1 0 "[ ]" 1 442 1 37 THR HA 1 40 GLY QA 3.000 . 3.500 2.885 2.885 2.885 . 0 0 "[ ]" 1 443 1 26 VAL HA 1 37 THR HA 5.000 . 5.800 3.584 3.584 3.584 . 0 0 "[ ]" 1 444 1 36 GLU HA 1 37 THR HA 3.600 . 4.400 4.560 4.560 4.560 0.160 1 0 "[ ]" 1 445 1 29 ILE MD 1 31 GLN HB3 5.000 . 5.800 5.093 5.093 5.093 . 0 0 "[ ]" 1 446 1 29 ILE MD 1 31 GLN HB2 5.000 . 5.800 4.593 4.593 4.593 . 0 0 "[ ]" 1 447 1 24 TYR QB 1 72 ILE MD 3.000 . 3.500 1.722 1.722 1.722 0.178 1 0 "[ ]" 1 448 1 61 LEU HA 1 62 PRO QD 5.000 . 5.800 1.888 1.888 1.888 0.012 1 0 "[ ]" 1 449 1 61 LEU QD 1 62 PRO QD 2.600 . 3.000 3.111 3.111 3.111 0.111 1 0 "[ ]" 1 450 1 37 THR HA 1 72 ILE MD 3.600 . 4.400 2.248 2.248 2.248 . 0 0 "[ ]" 1 451 1 74 ILE MD 1 79 SER QB 2.600 . 3.000 3.171 3.171 3.171 0.171 1 0 "[ ]" 1 452 1 45 ALA MB 1 52 ASP HA 2.600 . 3.000 1.797 1.797 1.797 0.103 1 0 "[ ]" 1 453 1 12 ASP HA 1 57 VAL MG1 2.600 . 3.000 3.116 3.116 3.116 0.116 1 0 "[ ]" 1 454 1 24 TYR HA 1 43 LEU QD 2.600 . 3.000 2.894 2.894 2.894 . 0 0 "[ ]" 1 455 1 8 ALA MB 1 100 THR HA 3.000 . 3.500 3.376 3.376 3.376 . 0 0 "[ ]" 1 456 1 7 VAL MG1 1 100 THR HA . . 2.700 2.740 2.740 2.740 0.040 1 0 "[ ]" 1 457 1 23 ILE MD 1 71 PHE QE 5.000 . 5.800 3.295 3.295 3.295 . 0 0 "[ ]" 1 458 1 23 ILE MD 1 71 PHE HZ 5.000 . 5.800 3.319 3.319 3.319 . 0 0 "[ ]" 1 459 1 11 PHE QE 1 59 VAL HB 2.600 . 3.000 3.028 3.028 3.028 0.028 1 0 "[ ]" 1 460 1 11 PHE QE 1 59 VAL QG 2.600 . 3.000 2.527 2.527 2.527 . 0 0 "[ ]" 1 461 1 9 VAL HB 1 11 PHE QE 2.600 . 3.000 2.955 2.955 2.955 . 0 0 "[ ]" 1 462 1 9 VAL MG2 1 11 PHE QE 2.600 . 3.000 3.125 3.125 3.125 0.125 1 0 "[ ]" 1 463 1 12 ASP H 1 12 ASP HB3 3.000 . 3.500 3.652 3.652 3.652 0.152 1 0 "[ ]" 1 464 1 12 ASP H 1 12 ASP HB2 3.600 . 4.400 2.584 2.584 2.584 . 0 0 "[ ]" 1 465 1 19 TYR H 1 19 TYR HB3 3.000 . 3.500 3.735 3.735 3.735 0.235 1 0 "[ ]" 1 466 1 19 TYR H 1 19 TYR HB2 3.000 . 3.500 2.813 2.813 2.813 . 0 0 "[ ]" 1 467 1 21 GLU H 1 21 GLU HB2 3.600 . 4.400 4.076 4.076 4.076 . 0 0 "[ ]" 1 468 1 31 GLN HA 1 31 GLN HB3 2.600 . 3.000 2.991 2.991 2.991 . 0 0 "[ ]" 1 469 1 31 GLN HA 1 31 GLN HB2 3.000 . 3.500 2.703 2.703 2.703 . 0 0 "[ ]" 1 470 1 31 GLN H 1 31 GLN HB3 3.000 . 3.500 2.927 2.927 2.927 . 0 0 "[ ]" 1 471 1 31 GLN H 1 31 GLN HB2 3.000 . 3.500 2.304 2.304 2.304 . 0 0 "[ ]" 1 472 1 36 GLU HA 1 36 GLU HB3 2.600 . 3.000 3.018 3.018 3.018 0.018 1 0 "[ ]" 1 473 1 36 GLU HA 1 36 GLU HB2 3.000 . 3.500 2.626 2.626 2.626 . 0 0 "[ ]" 1 474 1 36 GLU H 1 36 GLU HB3 3.000 . 3.500 3.223 3.223 3.223 . 0 0 "[ ]" 1 475 1 36 GLU H 1 36 GLU HB2 3.000 . 3.500 3.358 3.358 3.358 . 0 0 "[ ]" 1 476 1 44 SER HA 1 44 SER HB3 3.000 . 3.500 2.973 2.973 2.973 . 0 0 "[ ]" 1 477 1 44 SER HA 1 44 SER HB2 3.000 . 3.500 2.659 2.659 2.659 . 0 0 "[ ]" 1 478 1 44 SER H 1 44 SER HB3 3.000 . 3.500 3.134 3.134 3.134 . 0 0 "[ ]" 1 479 1 44 SER H 1 44 SER HB2 3.000 . 3.500 2.980 2.980 2.980 . 0 0 "[ ]" 1 480 1 56 TYR HA 1 56 TYR HB3 3.000 . 3.500 2.650 2.650 2.650 . 0 0 "[ ]" 1 481 1 56 TYR H 1 56 TYR HB2 3.600 . 4.400 3.711 3.711 3.711 . 0 0 "[ ]" 1 482 1 77 ASP HA 1 77 ASP HB3 2.400 . 2.700 2.262 2.262 2.262 . 0 0 "[ ]" 1 483 1 77 ASP HA 1 77 ASP HB2 2.400 . 2.700 2.733 2.733 2.733 0.033 1 0 "[ ]" 1 484 1 77 ASP H 1 77 ASP HB3 3.600 . 4.400 3.323 3.323 3.323 . 0 0 "[ ]" 1 485 1 77 ASP H 1 77 ASP HB2 2.600 . 3.000 3.352 3.352 3.352 0.352 1 0 "[ ]" 1 486 1 9 VAL MG1 1 101 ALA H 3.600 . 4.400 2.139 2.139 2.139 . 0 0 "[ ]" 1 487 1 9 VAL MG2 1 101 ALA H 3.000 . 3.500 3.360 3.360 3.360 . 0 0 "[ ]" 1 488 1 54 LEU QD 1 55 TRP HD1 3.000 . 3.500 3.397 3.397 3.397 . 0 0 "[ ]" 1 489 1 15 ALA MB 1 55 TRP HD1 2.400 . 2.700 2.782 2.782 2.782 0.082 1 0 "[ ]" 1 490 1 15 ALA MB 1 107 TRP HD1 2.400 . 2.700 2.851 2.851 2.851 0.151 1 0 "[ ]" 1 491 1 54 LEU HA 1 55 TRP HD1 5.000 . 5.800 2.270 2.270 2.270 . 0 0 "[ ]" 1 492 1 14 THR HA 1 55 TRP HD1 3.000 . 3.500 3.565 3.565 3.565 0.065 1 0 "[ ]" 1 493 1 18 THR HA 1 51 SER H 5.000 . 5.800 6.096 6.096 6.096 0.296 1 0 "[ ]" 1 494 1 22 ASN HA 1 55 TRP HE3 3.000 . 3.500 2.659 2.659 2.659 . 0 0 "[ ]" 1 495 1 22 ASN HA 1 55 TRP HZ3 5.000 . 5.800 1.957 1.957 1.957 . 0 0 "[ ]" 1 496 1 22 ASN HA 1 55 TRP HH2 5.000 . 5.800 4.225 4.225 4.225 . 0 0 "[ ]" 1 497 1 22 ASN HA 1 55 TRP HZ2 5.000 . 5.800 5.941 5.941 5.941 0.141 1 0 "[ ]" 1 498 1 71 PHE QE 1 72 ILE HA 5.000 . 5.800 3.932 3.932 3.932 . 0 0 "[ ]" 1 499 1 71 PHE QD 1 72 ILE HA 5.000 . 5.800 2.686 2.686 2.686 . 0 0 "[ ]" 1 500 1 71 PHE HZ 1 72 ILE HA 5.000 . 5.800 6.114 6.114 6.114 0.314 1 0 "[ ]" 1 501 1 72 ILE HA 1 82 TRP HD1 5.000 . 5.800 4.040 4.040 4.040 . 0 0 "[ ]" 1 502 1 23 ILE H 1 55 TRP HZ3 2.600 . 3.000 2.239 2.239 2.239 . 0 0 "[ ]" 1 503 1 23 ILE H 1 55 TRP HH2 3.600 . 4.400 4.467 4.467 4.467 0.067 1 0 "[ ]" 1 504 1 23 ILE H 1 55 TRP HZ2 5.000 . 5.800 5.642 5.642 5.642 . 0 0 "[ ]" 1 505 1 107 TRP HD1 1 108 ARG H 3.600 . 4.400 4.572 4.572 4.572 0.172 1 0 "[ ]" 1 506 1 23 ILE MD 1 107 TRP HE3 3.000 . 3.500 3.631 3.631 3.631 0.131 1 0 "[ ]" 1 507 1 23 ILE MD 1 71 PHE QD 5.000 . 5.800 4.607 4.607 4.607 . 0 0 "[ ]" 1 508 1 23 ILE MD 1 107 TRP HH2 5.000 . 5.800 4.776 4.776 4.776 . 0 0 "[ ]" 1 509 1 23 ILE MD 1 55 TRP HH2 5.000 . 5.800 4.217 4.217 4.217 . 0 0 "[ ]" 1 510 1 23 ILE MD 1 55 TRP HZ2 5.000 . 5.800 3.673 3.673 3.673 . 0 0 "[ ]" 1 511 1 74 ILE MD 1 80 VAL H 5.000 . 5.800 2.798 2.798 2.798 . 0 0 "[ ]" 1 512 1 7 VAL MG1 1 100 THR H 3.600 . 4.400 4.134 4.134 4.134 . 0 0 "[ ]" 1 513 1 36 GLU HB3 1 39 ASP H 3.600 . 4.400 3.228 3.228 3.228 . 0 0 "[ ]" 1 514 1 36 GLU HB2 1 39 ASP H 5.000 . 5.800 4.936 4.936 4.936 . 0 0 "[ ]" 1 515 1 36 GLU QG 1 39 ASP H 3.000 . 3.500 3.485 3.485 3.485 . 0 0 "[ ]" 1 516 1 14 THR H 1 106 THR MG 3.000 . 3.500 3.544 3.544 3.544 0.044 1 0 "[ ]" 1 517 1 13 LEU QD 1 107 TRP HH2 2.400 . 2.700 2.953 2.953 2.953 0.253 1 0 "[ ]" 1 518 1 13 LEU QD 1 107 TRP HE3 3.000 . 3.500 1.996 1.996 1.996 . 0 0 "[ ]" 1 519 1 25 LEU QD 1 69 TYR QD 3.000 . 3.500 2.036 2.036 2.036 . 0 0 "[ ]" 1 520 1 54 LEU QD 1 56 TYR QD 2.600 . 3.000 3.282 3.282 3.282 0.282 1 0 "[ ]" 1 521 1 54 LEU QD 1 56 TYR QE 5.000 . 5.800 4.686 4.686 4.686 . 0 0 "[ ]" 1 522 1 23 ILE HA 1 72 ILE QG 3.600 . 4.400 4.721 4.721 4.721 0.321 1 0 "[ ]" 1 523 1 44 SER HB3 1 52 ASP HA 3.600 . 4.400 4.505 4.505 4.505 0.105 1 0 "[ ]" 1 524 1 7 VAL MG2 1 100 THR HA 5.000 . 5.800 4.739 4.739 4.739 . 0 0 "[ ]" 1 525 1 26 VAL HA 1 32 LEU QB 5.000 . 5.800 4.514 4.514 4.514 . 0 0 "[ ]" 1 526 1 12 ASP HB3 1 104 THR HA 5.000 . 5.800 4.473 4.473 4.473 . 0 0 "[ ]" 1 527 1 12 ASP HB2 1 104 THR HA 5.000 . 5.800 3.301 3.301 3.301 . 0 0 "[ ]" 1 528 1 105 ASP HA 1 106 THR MG 3.000 . 3.500 2.865 2.865 2.865 . 0 0 "[ ]" 1 529 1 71 PHE HA 1 72 ILE QG 3.000 . 3.500 4.068 4.068 4.068 0.568 1 1 [+] 1 530 1 13 LEU QD 1 107 TRP HA 3.000 . 3.500 3.030 3.030 3.030 . 0 0 "[ ]" 1 531 1 26 VAL QG 1 35 TRP HA 3.000 . 3.500 2.787 2.787 2.787 . 0 0 "[ ]" 1 532 1 10 THR HA 1 11 PHE QD 2.600 . 3.000 3.072 3.072 3.072 0.072 1 0 "[ ]" 1 533 1 55 TRP HA 1 56 TYR QD 3.600 . 4.400 3.192 3.192 3.192 . 0 0 "[ ]" 1 534 1 35 TRP HH2 1 68 GLU HA 5.000 . 5.800 5.731 5.731 5.731 . 0 0 "[ ]" 1 535 1 35 TRP HH2 1 69 TYR HA 5.000 . 5.800 5.827 5.827 5.827 0.027 1 0 "[ ]" 1 536 1 35 TRP HZ2 1 68 GLU HA 3.600 . 4.400 4.561 4.561 4.561 0.161 1 0 "[ ]" 1 537 1 35 TRP HZ2 1 69 TYR HA 5.000 . 5.800 5.821 5.821 5.821 0.021 1 0 "[ ]" 1 538 1 66 SER HA 1 69 TYR QD 5.000 . 5.800 6.081 6.081 6.081 0.281 1 0 "[ ]" 1 539 1 29 ILE HA 1 33 GLY H 5.000 . 5.800 5.825 5.825 5.825 0.025 1 0 "[ ]" 1 540 1 47 LYS QE 1 56 TYR QD 2.600 . 3.000 2.062 2.062 2.062 . 0 0 "[ ]" 1 541 1 47 LYS QE 1 56 TYR QE 2.400 . 2.700 2.687 2.687 2.687 . 0 0 "[ ]" 1 542 1 47 LYS QG 1 56 TYR QD 3.600 . 4.400 3.763 3.763 3.763 . 0 0 "[ ]" 1 543 1 47 LYS QG 1 56 TYR QE 3.000 . 3.500 3.523 3.523 3.523 0.023 1 0 "[ ]" 1 544 1 47 LYS QB 1 56 TYR QD 5.000 . 5.800 5.189 5.189 5.189 . 0 0 "[ ]" 1 545 1 47 LYS QB 1 56 TYR QE 5.000 . 5.800 5.444 5.444 5.444 . 0 0 "[ ]" 1 546 1 8 ALA H 1 9 VAL MG2 3.600 . 4.400 4.286 4.286 4.286 . 0 0 "[ ]" 1 547 1 8 ALA H 1 100 THR MG 3.600 . 4.400 1.901 1.901 1.901 . 0 0 "[ ]" 1 548 1 43 LEU QD 1 56 TYR HA 5.000 . 5.800 3.038 3.038 3.038 . 0 0 "[ ]" 1 549 1 26 VAL HA 1 35 TRP H 5.000 . 5.800 5.343 5.343 5.343 . 0 0 "[ ]" 1 550 1 13 LEU QD 1 107 TRP HD1 5.000 . 5.800 4.117 4.117 4.117 . 0 0 "[ ]" 1 551 1 44 SER H 1 58 THR H 5.000 . 5.800 5.944 5.944 5.944 0.144 1 0 "[ ]" 1 552 1 41 ILE MG 1 42 ALA H 5.000 . 5.800 3.464 3.464 3.464 . 0 0 "[ ]" 1 553 1 103 VAL HB 1 104 THR H 5.000 . 5.800 4.325 4.325 4.325 . 0 0 "[ ]" 1 554 1 17 THR H 1 55 TRP HE1 5.000 . 5.800 3.006 3.006 3.006 . 0 0 "[ ]" 1 555 1 16 THR HA 1 55 TRP HE1 3.000 . 3.500 2.430 2.430 2.430 . 0 0 "[ ]" 1 556 1 16 THR MG 1 55 TRP HE1 2.400 . 2.700 3.308 3.308 3.308 0.608 1 1 [+] 1 557 1 48 TYR QD 1 55 TRP HE1 5.000 . 5.800 6.051 6.051 6.051 0.251 1 0 "[ ]" 1 558 1 48 TYR QE 1 55 TRP HE1 5.000 . 5.800 5.891 5.891 5.891 0.091 1 0 "[ ]" 1 559 1 55 TRP H 1 55 TRP HZ2 5.000 . 5.800 5.814 5.814 5.814 0.014 1 0 "[ ]" 1 560 1 23 ILE MG 1 71 PHE QD 5.000 . 5.800 4.481 4.481 4.481 . 0 0 "[ ]" 1 561 1 24 TYR QD 1 41 ILE MD 5.000 . 5.800 5.156 5.156 5.156 . 0 0 "[ ]" 1 562 1 24 TYR QD 1 41 ILE MG 5.000 . 5.800 5.366 5.366 5.366 . 0 0 "[ ]" 1 563 1 24 TYR QD 1 72 ILE QG 5.000 . 5.800 3.351 3.351 3.351 . 0 0 "[ ]" 1 564 1 24 TYR QD 1 72 ILE MG 5.000 . 5.800 4.662 4.662 4.662 . 0 0 "[ ]" 1 565 1 24 TYR QD 1 74 ILE MG 5.000 . 5.800 3.049 3.049 3.049 . 0 0 "[ ]" 1 566 1 27 GLY QA 1 35 TRP HZ3 5.000 . 5.800 5.815 5.815 5.815 0.015 1 0 "[ ]" 1 567 1 29 ILE QG 1 67 PHE QD 2.400 . 2.700 2.465 2.465 2.465 . 0 0 "[ ]" 1 568 1 29 ILE MG 1 67 PHE QD 2.400 . 2.700 2.848 2.848 2.848 0.148 1 0 "[ ]" 1 569 1 29 ILE MD 1 67 PHE QD 2.400 . 2.700 1.906 1.906 1.906 . 0 0 "[ ]" 1 570 1 35 TRP HH2 1 68 GLU QB 5.000 . 5.800 3.109 3.109 3.109 . 0 0 "[ ]" 1 571 1 47 LYS QD 1 56 TYR QD 5.000 . 5.800 4.024 4.024 4.024 . 0 0 "[ ]" 1 572 1 47 LYS QD 1 56 TYR QE 5.000 . 5.800 4.756 4.756 4.756 . 0 0 "[ ]" 1 573 1 35 TRP HA 1 82 TRP HZ3 5.000 . 5.800 1.876 1.876 1.876 0.024 1 0 "[ ]" 1 574 1 35 TRP QB 1 82 TRP HZ3 5.000 . 5.800 3.677 3.677 3.677 . 0 0 "[ ]" 1 575 1 35 TRP HA 1 82 TRP HH2 3.600 . 4.400 1.851 1.851 1.851 0.049 1 0 "[ ]" 1 576 1 35 TRP QB 1 82 TRP HH2 3.000 . 3.500 3.676 3.676 3.676 0.176 1 0 "[ ]" 1 577 1 6 ALA MB 1 60 THR MG 2.400 . 2.700 2.707 2.707 2.707 0.007 1 0 "[ ]" 1 578 1 7 VAL HA 1 92 VAL MG1 3.600 . 4.400 3.451 3.451 3.451 . 0 0 "[ ]" 1 579 1 7 VAL HA 1 92 VAL MG2 3.600 . 4.400 4.682 4.682 4.682 0.282 1 0 "[ ]" 1 580 1 7 VAL HB 1 92 VAL MG1 2.600 . 3.000 3.152 3.152 3.152 0.152 1 0 "[ ]" 1 581 1 7 VAL MG1 1 90 TYR QE 3.000 . 3.500 2.927 2.927 2.927 . 0 0 "[ ]" 1 582 1 7 VAL MG1 1 92 VAL MG1 2.600 . 3.000 1.747 1.747 1.747 0.153 1 0 "[ ]" 1 583 1 7 VAL MG1 1 92 VAL MG2 2.400 . 2.700 2.084 2.084 2.084 . 0 0 "[ ]" 1 584 1 7 VAL MG1 1 61 LEU QB 2.600 . 3.000 3.064 3.064 3.064 0.064 1 0 "[ ]" 1 585 1 7 VAL MG1 1 101 ALA H 2.600 . 3.000 3.244 3.244 3.244 0.244 1 0 "[ ]" 1 586 1 8 ALA MB 1 58 THR MG 2.600 . 3.000 3.072 3.072 3.072 0.072 1 0 "[ ]" 1 587 1 8 ALA MB 1 60 THR MG 3.600 . 4.400 1.907 1.907 1.907 . 0 0 "[ ]" 1 588 1 9 VAL H 1 61 LEU H 5.000 . 5.800 4.554 4.554 4.554 . 0 0 "[ ]" 1 589 1 29 ILE MD 1 61 LEU QD 5.000 . 5.800 3.309 3.309 3.309 . 0 0 "[ ]" 1 590 1 37 THR MG 1 82 TRP HD1 3.000 . 3.500 3.679 3.679 3.679 0.179 1 0 "[ ]" 1 591 1 37 THR MG 1 82 TRP HZ2 2.600 . 3.000 1.720 1.720 1.720 0.180 1 0 "[ ]" 1 592 1 67 PHE HA 1 67 PHE QD 5.000 . 5.800 2.823 2.823 2.823 . 0 0 "[ ]" 1 593 1 67 PHE QB 1 67 PHE QD 5.000 . 5.800 2.150 2.150 2.150 . 0 0 "[ ]" 1 594 1 90 TYR H 1 90 TYR QD 3.000 . 3.500 3.992 3.992 3.992 0.492 1 0 "[ ]" 1 595 1 67 PHE HA 1 69 TYR QD 5.000 . 5.800 4.952 4.952 4.952 . 0 0 "[ ]" 1 596 1 67 PHE QB 1 69 TYR QD 5.000 . 5.800 3.170 3.170 3.170 . 0 0 "[ ]" 1 597 1 40 GLY H 1 41 ILE HA 5.000 . 5.800 4.818 4.818 4.818 . 0 0 "[ ]" 1 598 1 40 GLY H 1 41 ILE QG 5.000 . 5.800 4.769 4.769 4.769 . 0 0 "[ ]" 1 599 1 25 LEU H 1 41 ILE HA 5.000 . 5.800 4.106 4.106 4.106 . 0 0 "[ ]" 1 600 1 16 THR H 1 23 ILE MD 5.000 . 5.800 3.343 3.343 3.343 . 0 0 "[ ]" 1 601 1 83 GLU HA 1 107 TRP HZ2 3.600 . 4.400 4.390 4.390 4.390 . 0 0 "[ ]" 1 602 1 83 GLU QB 1 107 TRP HZ2 3.600 . 4.400 2.111 2.111 2.111 . 0 0 "[ ]" 1 603 1 81 GLU QB 1 107 TRP HZ2 3.600 . 4.400 4.212 4.212 4.212 . 0 0 "[ ]" 1 604 1 81 GLU QG 1 107 TRP HZ2 3.000 . 3.500 3.535 3.535 3.535 0.035 1 0 "[ ]" 1 605 1 32 LEU QD 1 41 ILE MD 2.600 . 3.000 1.764 1.764 1.764 0.136 1 0 "[ ]" 1 606 1 32 LEU QD 1 41 ILE MG 2.600 . 3.000 3.073 3.073 3.073 0.073 1 0 "[ ]" 1 607 1 55 TRP H 1 55 TRP HD1 5.000 . 5.800 2.168 2.168 2.168 . 0 0 "[ ]" 1 608 1 27 GLY H 1 32 LEU QD 5.000 . 5.800 2.309 2.309 2.309 . 0 0 "[ ]" 1 609 1 27 GLY H 1 32 LEU HG 5.000 . 5.800 1.854 1.854 1.854 0.046 1 0 "[ ]" 1 610 1 27 GLY H 1 32 LEU QB 5.000 . 5.800 2.619 2.619 2.619 . 0 0 "[ ]" 1 611 1 75 GLU HA 1 77 ASP H 5.000 . 5.800 4.417 4.417 4.417 . 0 0 "[ ]" 1 612 1 75 GLU QB 1 77 ASP H 5.000 . 5.800 2.917 2.917 2.917 . 0 0 "[ ]" 1 613 1 75 GLU QG 1 77 ASP H 3.600 . 4.400 2.296 2.296 2.296 . 0 0 "[ ]" 1 614 1 75 GLU H 1 77 ASP H 5.000 . 5.800 5.365 5.365 5.365 . 0 0 "[ ]" 1 615 1 76 SER H 1 79 SER H 5.000 . 5.800 5.845 5.845 5.845 0.045 1 0 "[ ]" 1 616 1 76 SER H 1 78 ASP H 5.000 . 5.800 4.854 4.854 4.854 . 0 0 "[ ]" 1 617 1 11 PHE H 1 59 VAL H 5.000 . 5.800 4.351 4.351 4.351 . 0 0 "[ ]" 1 618 1 36 GLU H 1 39 ASP QB 5.000 . 5.800 5.557 5.557 5.557 . 0 0 "[ ]" 1 619 1 29 ILE HA 1 30 SER HA 5.000 . 5.800 4.251 4.251 4.251 . 0 0 "[ ]" 1 620 1 29 ILE HA 1 32 LEU HA 5.000 . 5.800 6.388 6.388 6.388 0.588 1 1 [+] 1 621 1 25 LEU H 1 41 ILE HB 3.600 . 4.400 3.439 3.439 3.439 . 0 0 "[ ]" 1 622 1 22 ASN H 1 74 ILE MD 3.000 . 3.500 3.771 3.771 3.771 0.271 1 0 "[ ]" 1 623 1 13 LEU QD 1 108 ARG H 5.000 . 5.800 4.711 4.711 4.711 . 0 0 "[ ]" 1 624 1 48 TYR QD 1 52 ASP HA 5.000 . 5.800 3.143 3.143 3.143 . 0 0 "[ ]" 1 625 1 47 LYS QB 1 54 LEU QD 5.000 . 5.800 4.394 4.394 4.394 . 0 0 "[ ]" 1 626 1 47 LYS QG 1 54 LEU QD 5.000 . 5.800 4.807 4.807 4.807 . 0 0 "[ ]" 1 627 1 47 LYS QD 1 54 LEU QD 5.000 . 5.800 4.364 4.364 4.364 . 0 0 "[ ]" 1 628 1 48 TYR QD 1 53 PRO QD 2.600 . 3.000 1.833 1.833 1.833 0.067 1 0 "[ ]" 1 629 1 48 TYR QD 1 53 PRO QG 5.000 . 5.800 2.865 2.865 2.865 . 0 0 "[ ]" 1 630 1 53 PRO QD 1 55 TRP HD1 5.000 . 5.800 5.294 5.294 5.294 . 0 0 "[ ]" 1 631 1 90 TYR QD 1 92 VAL QG 5.000 . 5.800 1.806 1.806 1.806 0.094 1 0 "[ ]" 1 632 1 90 TYR QE 1 92 VAL QG 5.000 . 5.800 2.142 2.142 2.142 . 0 0 "[ ]" 1 633 1 53 PRO QD 1 54 LEU H 5.000 . 5.800 2.740 2.740 2.740 . 0 0 "[ ]" 1 634 1 53 PRO QG 1 54 LEU H 5.000 . 5.800 3.058 3.058 3.058 . 0 0 "[ ]" 1 635 1 90 TYR QD 1 101 ALA MB 5.000 . 5.800 4.497 4.497 4.497 . 0 0 "[ ]" 1 636 1 90 TYR QE 1 101 ALA MB 5.000 . 5.800 2.517 2.517 2.517 . 0 0 "[ ]" 1 637 1 77 ASP H 1 79 SER H 5.000 . 5.800 4.873 4.873 4.873 . 0 0 "[ ]" 1 638 1 16 THR MG 1 53 PRO QG 5.000 . 5.800 5.902 5.902 5.902 0.102 1 0 "[ ]" 1 639 1 16 THR MG 1 53 PRO QB 5.000 . 5.800 4.237 4.237 4.237 . 0 0 "[ ]" 1 640 1 16 THR HA 1 53 PRO QG 5.000 . 5.800 4.095 4.095 4.095 . 0 0 "[ ]" 1 641 1 16 THR HA 1 53 PRO QB 5.000 . 5.800 2.218 2.218 2.218 . 0 0 "[ ]" 1 642 1 17 THR H 1 54 LEU QD 5.000 . 5.800 5.891 5.891 5.891 0.091 1 0 "[ ]" 1 643 1 53 PRO QB 1 55 TRP HE1 3.600 . 4.400 3.951 3.951 3.951 . 0 0 "[ ]" 1 644 1 53 PRO QG 1 55 TRP HE1 5.000 . 5.800 5.424 5.424 5.424 . 0 0 "[ ]" 1 645 1 17 THR H 1 53 PRO QB 5.000 . 5.800 2.889 2.889 2.889 . 0 0 "[ ]" 1 646 1 17 THR H 1 53 PRO QG 5.000 . 5.800 4.205 4.205 4.205 . 0 0 "[ ]" 1 647 1 83 GLU QB 1 86 PRO QD 5.000 . 5.800 3.329 3.329 3.329 . 0 0 "[ ]" 1 648 1 52 ASP H 1 53 PRO QD 5.000 . 5.800 1.715 1.715 1.715 0.185 1 0 "[ ]" 1 649 1 45 ALA MB 1 48 TYR QD 3.000 . 3.500 2.061 2.061 2.061 . 0 0 "[ ]" 1 650 1 48 TYR QD 1 54 LEU QD 3.000 . 3.500 2.131 2.131 2.131 . 0 0 "[ ]" 1 651 1 29 ILE MG 1 32 LEU H 5.000 . 5.800 2.030 2.030 2.030 . 0 0 "[ ]" 1 652 1 29 ILE MD 1 32 LEU H 5.000 . 5.800 4.212 4.212 4.212 . 0 0 "[ ]" 1 653 1 33 GLY H 1 39 ASP QB 5.000 . 5.800 2.476 2.476 2.476 . 0 0 "[ ]" 1 654 1 75 GLU H 1 80 VAL QG 5.000 . 5.800 3.622 3.622 3.622 . 0 0 "[ ]" 1 655 1 15 ALA H 1 53 PRO QB 5.000 . 5.800 4.973 4.973 4.973 . 0 0 "[ ]" 1 656 1 17 THR H 1 48 TYR QD 5.000 . 5.800 5.909 5.909 5.909 0.109 1 0 "[ ]" 1 657 1 30 SER HA 1 34 ASP H 5.000 . 5.800 6.102 6.102 6.102 0.302 1 0 "[ ]" 1 658 1 92 VAL MG2 1 99 SER HA 5.000 . 5.800 5.621 5.621 5.621 . 0 0 "[ ]" 1 659 1 83 GLU QB 1 107 TRP HH2 5.000 . 5.800 1.870 1.870 1.870 0.030 1 0 "[ ]" 1 660 1 83 GLU QB 1 107 TRP HD1 5.000 . 5.800 5.499 5.499 5.499 . 0 0 "[ ]" 1 661 1 64 GLY QA 1 93 PRO HA 5.000 . 5.800 3.966 3.966 3.966 . 0 0 "[ ]" 1 662 1 1 CYS QB 1 2 THR H 5.000 . 5.800 1.897 1.897 1.897 0.003 1 0 "[ ]" 1 663 1 1 CYS QB 1 3 THR H 5.000 . 5.800 3.774 3.774 3.774 . 0 0 "[ ]" 1 664 1 7 VAL H 1 62 PRO HA 5.000 . 5.800 2.823 2.823 2.823 . 0 0 "[ ]" 1 665 1 31 GLN QE 1 59 VAL QG 5.000 . 5.800 2.651 2.651 2.651 . 0 0 "[ ]" 1 666 1 86 PRO QD 1 108 ARG H 5.000 . 5.800 5.989 5.989 5.989 0.189 1 0 "[ ]" 1 667 1 86 PRO QG 1 108 ARG H 5.000 . 5.800 5.218 5.218 5.218 . 0 0 "[ ]" 1 668 1 19 TYR QD 1 53 PRO QG 5.000 . 5.800 5.301 5.301 5.301 . 0 0 "[ ]" 1 669 1 19 TYR QE 1 53 PRO QG 5.000 . 5.800 5.945 5.945 5.945 0.145 1 0 "[ ]" 1 670 1 19 TYR H 1 76 SER QB 5.000 . 5.800 5.887 5.887 5.887 0.087 1 0 "[ ]" 1 671 1 6 ALA H 1 62 PRO QB 5.000 . 5.800 4.045 4.045 4.045 . 0 0 "[ ]" 1 672 1 75 GLU H 1 79 SER QB 5.000 . 5.800 4.597 4.597 4.597 . 0 0 "[ ]" 1 673 1 18 THR MG 1 78 ASP H 5.000 . 5.800 5.830 5.830 5.830 0.030 1 0 "[ ]" 1 674 1 21 GLU HA 1 75 GLU QB 5.000 . 5.800 5.809 5.809 5.809 0.009 1 0 "[ ]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 73 _Distance_constraint_stats_list.Viol_count 12 _Distance_constraint_stats_list.Viol_total 1.090 _Distance_constraint_stats_list.Viol_max 0.277 _Distance_constraint_stats_list.Viol_rms 0.0447 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0149 _Distance_constraint_stats_list.Viol_average_violations_only 0.0908 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 6 ALA 0.000 0.000 . 0 "[ ]" 1 8 ALA 0.046 0.046 1 0 "[ ]" 1 9 VAL 0.000 0.000 . 0 "[ ]" 1 10 THR 0.000 0.000 . 0 "[ ]" 1 11 PHE 0.000 0.000 . 0 "[ ]" 1 12 ASP 0.000 0.000 . 0 "[ ]" 1 13 LEU 0.068 0.068 1 0 "[ ]" 1 14 THR 0.030 0.030 1 0 "[ ]" 1 15 ALA 0.000 0.000 . 0 "[ ]" 1 22 ASN 0.000 0.000 . 0 "[ ]" 1 23 ILE 0.130 0.084 1 0 "[ ]" 1 24 TYR 0.000 0.000 . 0 "[ ]" 1 25 LEU 0.000 0.000 . 0 "[ ]" 1 26 VAL 0.063 0.063 1 0 "[ ]" 1 27 GLY 0.055 0.055 1 0 "[ ]" 1 28 SER 0.000 0.000 . 0 "[ ]" 1 29 ILE 0.000 0.000 . 0 "[ ]" 1 30 SER 0.277 0.277 1 0 "[ ]" 1 40 GLY 0.063 0.063 1 0 "[ ]" 1 41 ILE 0.000 0.000 . 0 "[ ]" 1 42 ALA 0.000 0.000 . 0 "[ ]" 1 43 LEU 0.000 0.000 . 0 "[ ]" 1 44 SER 0.000 0.000 . 0 "[ ]" 1 55 TRP 0.068 0.068 1 0 "[ ]" 1 56 TYR 0.000 0.000 . 0 "[ ]" 1 57 VAL 0.000 0.000 . 0 "[ ]" 1 58 THR 0.000 0.000 . 0 "[ ]" 1 59 VAL 0.000 0.000 . 0 "[ ]" 1 60 THR 0.046 0.046 1 0 "[ ]" 1 61 LEU 0.000 0.000 . 0 "[ ]" 1 63 ALA 0.000 0.000 . 0 "[ ]" 1 65 GLU 0.000 0.000 . 0 "[ ]" 1 66 SER 0.049 0.049 1 0 "[ ]" 1 67 PHE 0.344 0.277 1 0 "[ ]" 1 68 GLU 0.000 0.000 . 0 "[ ]" 1 69 TYR 0.055 0.055 1 0 "[ ]" 1 70 LYS 0.000 0.000 . 0 "[ ]" 1 71 PHE 0.000 0.000 . 0 "[ ]" 1 72 ILE 0.305 0.205 1 0 "[ ]" 1 73 ARG 0.084 0.084 1 0 "[ ]" 1 74 ILE 0.046 0.046 1 0 "[ ]" 1 75 GLU 0.000 0.000 . 0 "[ ]" 1 81 GLU 0.000 0.000 . 0 "[ ]" 1 82 TRP 0.205 0.205 1 0 "[ ]" 1 83 GLU 0.099 0.099 1 0 "[ ]" 1 88 ARG 0.000 0.000 . 0 "[ ]" 1 89 GLU 0.067 0.067 1 0 "[ ]" 1 90 TYR 0.000 0.000 . 0 "[ ]" 1 91 THR 0.049 0.049 1 0 "[ ]" 1 92 VAL 0.000 0.000 . 0 "[ ]" 1 100 THR 0.000 0.000 . 0 "[ ]" 1 101 ALA 0.000 0.000 . 0 "[ ]" 1 102 THR 0.000 0.000 . 0 "[ ]" 1 103 VAL 0.000 0.000 . 0 "[ ]" 1 104 THR 0.000 0.000 . 0 "[ ]" 1 105 ASP 0.000 0.000 . 0 "[ ]" 1 106 THR 0.030 0.030 1 0 "[ ]" 1 107 TRP 0.000 0.000 . 0 "[ ]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 6 ALA HA 1 63 ALA H 3.600 . 4.400 3.725 3.725 3.725 . 0 0 "[ ]" 2 2 1 8 ALA HA 1 61 LEU H 5.000 . 5.800 3.723 3.723 3.723 . 0 0 "[ ]" 2 3 1 8 ALA HA 1 60 THR HA 5.000 . 5.800 1.854 1.854 1.854 0.046 1 0 "[ ]" 2 4 1 9 VAL H 1 60 THR HA 3.600 . 4.400 2.870 2.870 2.870 . 0 0 "[ ]" 2 5 1 9 VAL H 1 59 VAL H 5.000 . 5.800 3.554 3.554 3.554 . 0 0 "[ ]" 2 6 1 10 THR HA 1 59 VAL H 5.000 . 5.800 3.793 3.793 3.793 . 0 0 "[ ]" 2 7 1 10 THR HA 1 58 THR HA 5.000 . 5.800 2.159 2.159 2.159 . 0 0 "[ ]" 2 8 1 11 PHE H 1 58 THR HA 3.600 . 4.400 3.313 3.313 3.313 . 0 0 "[ ]" 2 9 1 11 PHE H 1 57 VAL H 3.600 . 4.400 3.767 3.767 3.767 . 0 0 "[ ]" 2 10 1 12 ASP HA 1 57 VAL H 5.000 . 5.800 3.833 3.833 3.833 . 0 0 "[ ]" 2 11 1 12 ASP HA 1 56 TYR HA 3.600 . 4.400 2.140 2.140 2.140 . 0 0 "[ ]" 2 12 1 13 LEU H 1 56 TYR HA 3.600 . 4.400 2.860 2.860 2.860 . 0 0 "[ ]" 2 13 1 13 LEU H 1 55 TRP H 5.000 . 5.800 5.868 5.868 5.868 0.068 1 0 "[ ]" 2 14 1 14 THR HA 1 55 TRP H 5.000 . 5.800 5.049 5.049 5.049 . 0 0 "[ ]" 2 15 1 15 ALA H 1 55 TRP H 5.000 . 5.800 4.151 4.151 4.151 . 0 0 "[ ]" 2 16 1 8 ALA H 1 100 THR HA 5.000 . 5.800 2.985 2.985 2.985 . 0 0 "[ ]" 2 17 1 9 VAL HA 1 101 ALA H 5.000 . 5.800 2.334 2.334 2.334 . 0 0 "[ ]" 2 18 1 9 VAL HA 1 102 THR HA 5.000 . 5.800 3.977 3.977 3.977 . 0 0 "[ ]" 2 19 1 10 THR H 1 101 ALA H 5.000 . 5.800 3.976 3.976 3.976 . 0 0 "[ ]" 2 20 1 10 THR H 1 102 THR HA 3.600 . 4.400 2.412 2.412 2.412 . 0 0 "[ ]" 2 21 1 10 THR H 1 103 VAL H 5.000 . 5.800 4.183 4.183 4.183 . 0 0 "[ ]" 2 22 1 11 PHE HA 1 103 VAL H 5.000 . 5.800 2.724 2.724 2.724 . 0 0 "[ ]" 2 23 1 12 ASP H 1 103 VAL H 5.000 . 5.800 4.242 4.242 4.242 . 0 0 "[ ]" 2 24 1 12 ASP H 1 104 THR HA 5.000 . 5.800 2.237 2.237 2.237 . 0 0 "[ ]" 2 25 1 12 ASP H 1 105 ASP H 5.000 . 5.800 3.232 3.232 3.232 . 0 0 "[ ]" 2 26 1 13 LEU HA 1 105 ASP H 5.000 . 5.800 3.075 3.075 3.075 . 0 0 "[ ]" 2 27 1 13 LEU HA 1 106 THR HA 5.000 . 5.800 2.539 2.539 2.539 . 0 0 "[ ]" 2 28 1 14 THR H 1 106 THR HA 5.000 . 5.800 1.870 1.870 1.870 0.030 1 0 "[ ]" 2 29 1 14 THR H 1 107 TRP H 5.000 . 5.800 3.271 3.271 3.271 . 0 0 "[ ]" 2 30 1 15 ALA HA 1 107 TRP H 5.000 . 5.800 3.542 3.542 3.542 . 0 0 "[ ]" 2 31 1 23 ILE H 1 43 LEU H 5.000 . 5.800 3.226 3.226 3.226 . 0 0 "[ ]" 2 32 1 24 TYR HA 1 43 LEU H 5.000 . 5.800 3.191 3.191 3.191 . 0 0 "[ ]" 2 33 1 24 TYR HA 1 42 ALA HA 5.000 . 5.800 2.128 2.128 2.128 . 0 0 "[ ]" 2 34 1 25 LEU H 1 43 LEU H 5.000 . 5.800 4.737 4.737 4.737 . 0 0 "[ ]" 2 35 1 25 LEU H 1 42 ALA HA 3.600 . 4.400 3.344 3.344 3.344 . 0 0 "[ ]" 2 36 1 25 LEU H 1 41 ILE H 5.000 . 5.800 1.971 1.971 1.971 . 0 0 "[ ]" 2 37 1 26 VAL HA 1 41 ILE H 5.000 . 5.800 3.314 3.314 3.314 . 0 0 "[ ]" 2 38 1 26 VAL HA 1 40 GLY QA 3.600 . 4.400 1.837 1.837 1.837 0.063 1 0 "[ ]" 2 39 1 22 ASN H 1 75 GLU HA 5.000 . 5.800 3.452 3.452 3.452 . 0 0 "[ ]" 2 40 1 22 ASN H 1 74 ILE H 3.600 . 4.400 4.311 4.311 4.311 . 0 0 "[ ]" 2 41 1 23 ILE HA 1 74 ILE H 5.000 . 5.800 1.854 1.854 1.854 0.046 1 0 "[ ]" 2 42 1 23 ILE HA 1 73 ARG HA 5.000 . 5.800 1.816 1.816 1.816 0.084 1 0 "[ ]" 2 43 1 24 TYR H 1 73 ARG HA 5.000 . 5.800 2.090 2.090 2.090 . 0 0 "[ ]" 2 44 1 24 TYR H 1 72 ILE H 5.000 . 5.800 4.297 4.297 4.297 . 0 0 "[ ]" 2 45 1 25 LEU HA 1 72 ILE H 5.000 . 5.800 2.956 2.956 2.956 . 0 0 "[ ]" 2 46 1 25 LEU HA 1 71 PHE HA 5.000 . 5.800 2.174 2.174 2.174 . 0 0 "[ ]" 2 47 1 26 VAL H 1 71 PHE HA 5.000 . 5.800 2.692 2.692 2.692 . 0 0 "[ ]" 2 48 1 26 VAL H 1 70 LYS H 5.000 . 5.800 5.253 5.253 5.253 . 0 0 "[ ]" 2 49 1 27 GLY QA 1 70 LYS H 5.000 . 5.800 2.151 2.151 2.151 . 0 0 "[ ]" 2 50 1 27 GLY QA 1 69 TYR HA 5.000 . 5.800 1.845 1.845 1.845 0.055 1 0 "[ ]" 2 51 1 28 SER H 1 69 TYR HA 5.000 . 5.800 3.518 3.518 3.518 . 0 0 "[ ]" 2 52 1 28 SER H 1 68 GLU H 5.000 . 5.800 2.265 2.265 2.265 . 0 0 "[ ]" 2 53 1 29 ILE HA 1 68 GLU H 5.000 . 5.800 4.609 4.609 4.609 . 0 0 "[ ]" 2 54 1 29 ILE HA 1 67 PHE HA 5.000 . 5.800 4.042 4.042 4.042 . 0 0 "[ ]" 2 55 1 30 SER H 1 67 PHE HA 5.000 . 5.800 6.077 6.077 6.077 0.277 1 0 "[ ]" 2 56 1 44 SER H 1 56 TYR H 5.000 . 5.800 3.020 3.020 3.020 . 0 0 "[ ]" 2 57 1 44 SER H 1 57 VAL HA 3.600 . 4.400 3.938 3.938 3.938 . 0 0 "[ ]" 2 58 1 74 ILE HA 1 81 GLU H 3.600 . 4.400 3.533 3.533 3.533 . 0 0 "[ ]" 2 59 1 73 ARG H 1 81 GLU H 5.000 . 5.800 3.006 3.006 3.006 . 0 0 "[ ]" 2 60 1 73 ARG H 1 82 TRP HA 5.000 . 5.800 3.553 3.553 3.553 . 0 0 "[ ]" 2 61 1 72 ILE HA 1 82 TRP HA 5.000 . 5.800 1.695 1.695 1.695 0.205 1 0 "[ ]" 2 62 1 72 ILE HA 1 83 GLU H 5.000 . 5.800 1.801 1.801 1.801 0.099 1 0 "[ ]" 2 63 1 71 PHE H 1 83 GLU H 5.000 . 5.800 4.756 4.756 4.756 . 0 0 "[ ]" 2 64 1 69 TYR H 1 88 ARG H 5.000 . 5.800 3.055 3.055 3.055 . 0 0 "[ ]" 2 65 1 69 TYR H 1 89 GLU HA 5.000 . 5.800 3.115 3.115 3.115 . 0 0 "[ ]" 2 66 1 68 GLU HA 1 89 GLU HA 3.600 . 4.400 2.266 2.266 2.266 . 0 0 "[ ]" 2 67 1 68 GLU HA 1 90 TYR H 3.600 . 4.400 3.997 3.997 3.997 . 0 0 "[ ]" 2 68 1 67 PHE H 1 89 GLU HA 3.600 . 4.400 4.467 4.467 4.467 0.067 1 0 "[ ]" 2 69 1 67 PHE H 1 90 TYR H 5.000 . 5.800 4.100 4.100 4.100 . 0 0 "[ ]" 2 70 1 67 PHE H 1 91 THR HA 5.000 . 5.800 3.029 3.029 3.029 . 0 0 "[ ]" 2 71 1 66 SER HA 1 91 THR HA 3.000 . 3.500 1.851 1.851 1.851 0.049 1 0 "[ ]" 2 72 1 66 SER HA 1 92 VAL H 5.000 . 5.800 3.667 3.667 3.667 . 0 0 "[ ]" 2 73 1 65 GLU H 1 92 VAL H 5.000 . 5.800 3.653 3.653 3.653 . 0 0 "[ ]" 2 stop_ save_ save_distance_constraint_statistics_3 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 3 _Distance_constraint_stats_list.Constraint_count 15 _Distance_constraint_stats_list.Viol_count 7 _Distance_constraint_stats_list.Viol_total 1.570 _Distance_constraint_stats_list.Viol_max 0.526 _Distance_constraint_stats_list.Viol_rms 0.1793 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1046 _Distance_constraint_stats_list.Viol_average_violations_only 0.2242 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 7 VAL 0.000 0.000 . 0 "[ ]" 1 11 PHE 0.000 0.000 . 0 "[ ]" 1 16 THR 0.000 0.000 . 0 "[ ]" 1 23 ILE 0.340 0.339 1 0 "[ ]" 1 24 TYR 0.000 0.000 . 0 "[ ]" 1 26 VAL 0.000 0.000 . 0 "[ ]" 1 28 SER 0.000 0.000 . 0 "[ ]" 1 29 ILE 0.000 0.000 . 0 "[ ]" 1 32 LEU 0.000 0.000 . 0 "[ ]" 1 35 TRP 0.405 0.405 1 0 "[ ]" 1 36 GLU 0.000 0.000 . 0 "[ ]" 1 39 ASP 0.000 0.000 . 0 "[ ]" 1 43 LEU 0.200 0.180 1 0 "[ ]" 1 45 ALA 0.526 0.526 1 1 [+] 1 47 LYS 0.200 0.180 1 0 "[ ]" 1 56 TYR 0.200 0.180 1 0 "[ ]" 1 72 ILE 0.000 0.000 . 0 "[ ]" 1 73 ARG 0.001 0.001 1 0 "[ ]" 1 74 ILE 0.001 0.001 1 0 "[ ]" 1 82 TRP 0.504 0.405 1 0 "[ ]" 1 84 SER 0.405 0.405 1 0 "[ ]" 1 90 TYR 0.000 0.000 . 0 "[ ]" 1 104 THR 0.000 0.000 . 0 "[ ]" 1 106 THR 0.339 0.339 1 0 "[ ]" 1 107 TRP 0.339 0.339 1 0 "[ ]" 2 1 GLC 0.099 0.099 1 0 "[ ]" 3 1 GLC 0.526 0.526 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 11 PHE QD 1 29 ILE MD 5.000 . 5.800 4.851 4.851 4.851 . 0 0 "[ ]" 3 2 1 11 PHE QE 1 29 ILE MD 5.000 . 5.800 3.455 3.455 3.455 . 0 0 "[ ]" 3 3 1 11 PHE HZ 1 29 ILE MD 5.000 . 5.800 3.384 3.384 3.384 . 0 0 "[ ]" 3 4 1 16 THR HA 1 23 ILE MD 5.000 . 5.800 3.392 3.392 3.392 . 0 0 "[ ]" 3 5 1 23 ILE MD 1 73 ARG HA 3.000 . 3.500 3.501 3.501 3.501 0.001 1 0 "[ ]" 3 6 1 24 TYR QD 1 72 ILE MD 2.600 . 3.000 2.385 2.385 2.385 . 0 0 "[ ]" 3 7 1 28 SER H 1 29 ILE MD 3.600 . 4.400 3.719 3.719 3.719 . 0 0 "[ ]" 3 8 1 43 LEU HA 1 56 TYR QD 3.000 . 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 3 9 1 43 LEU HA 1 56 TYR QE 3.000 . 3.500 3.680 3.680 3.680 0.180 1 0 "[ ]" 3 10 1 26 VAL HA 1 36 GLU H 5.000 . 5.800 4.923 4.923 4.923 . 0 0 "[ ]" 3 11 1 35 TRP QB 1 82 TRP HD1 5.000 . 5.800 6.205 6.205 6.205 0.405 1 0 "[ ]" 3 12 1 23 ILE HA 1 107 TRP HD1 5.000 . 5.800 6.139 6.139 6.139 0.339 1 0 "[ ]" 3 13 1 7 VAL HA 1 90 TYR QE 5.000 . 5.800 5.798 5.798 5.798 . 0 0 "[ ]" 3 14 1 82 TRP HE1 2 1 GLC H3 3.600 . 4.400 4.499 4.499 4.499 0.099 1 0 "[ ]" 3 15 1 45 ALA MB 3 1 GLC H3 2.600 . 3.000 3.526 3.526 3.526 0.526 1 1 [+] 3 stop_ save_ save_distance_constraint_statistics_4 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 4 _Distance_constraint_stats_list.Constraint_count 92 _Distance_constraint_stats_list.Viol_count 25 _Distance_constraint_stats_list.Viol_total 2.416 _Distance_constraint_stats_list.Viol_max 0.224 _Distance_constraint_stats_list.Viol_rms 0.0555 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0263 _Distance_constraint_stats_list.Viol_average_violations_only 0.0966 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 5 THR 0.068 0.068 1 0 "[ ]" 1 7 VAL 0.000 0.000 . 0 "[ ]" 1 8 ALA 0.145 0.145 1 0 "[ ]" 1 9 VAL 0.082 0.082 1 0 "[ ]" 1 10 THR 0.000 0.000 . 0 "[ ]" 1 11 PHE 0.101 0.101 1 0 "[ ]" 1 12 ASP 0.085 0.085 1 0 "[ ]" 1 13 LEU 0.000 0.000 . 0 "[ ]" 1 14 THR 0.113 0.113 1 0 "[ ]" 1 15 ALA 0.000 0.000 . 0 "[ ]" 1 22 ASN 0.153 0.126 1 0 "[ ]" 1 23 ILE 0.049 0.049 1 0 "[ ]" 1 24 TYR 0.090 0.090 1 0 "[ ]" 1 25 LEU 0.081 0.081 1 0 "[ ]" 1 26 VAL 0.211 0.211 1 0 "[ ]" 1 28 SER 0.398 0.224 1 0 "[ ]" 1 29 ILE 0.149 0.149 1 0 "[ ]" 1 32 LEU 0.149 0.149 1 0 "[ ]" 1 33 GLY 0.037 0.037 1 0 "[ ]" 1 39 ASP 0.037 0.037 1 0 "[ ]" 1 41 ILE 0.081 0.081 1 0 "[ ]" 1 43 LEU 0.049 0.049 1 0 "[ ]" 1 44 SER 0.048 0.048 1 0 "[ ]" 1 52 ASP 0.075 0.075 1 0 "[ ]" 1 53 PRO 0.000 0.000 . 0 "[ ]" 1 55 TRP 0.075 0.075 1 0 "[ ]" 1 56 TYR 0.048 0.048 1 0 "[ ]" 1 57 VAL 0.101 0.101 1 0 "[ ]" 1 59 VAL 0.082 0.082 1 0 "[ ]" 1 61 LEU 0.000 0.000 . 0 "[ ]" 1 63 ALA 0.068 0.068 1 0 "[ ]" 1 65 GLU 0.069 0.052 1 0 "[ ]" 1 67 PHE 0.218 0.218 1 0 "[ ]" 1 68 GLU 0.398 0.224 1 0 "[ ]" 1 69 TYR 0.025 0.025 1 0 "[ ]" 1 70 LYS 0.211 0.211 1 0 "[ ]" 1 71 PHE 0.218 0.193 1 0 "[ ]" 1 72 ILE 0.090 0.090 1 0 "[ ]" 1 73 ARG 0.000 0.000 . 0 "[ ]" 1 74 ILE 0.153 0.126 1 0 "[ ]" 1 75 GLU 0.000 0.000 . 0 "[ ]" 1 79 SER 0.000 0.000 . 0 "[ ]" 1 81 GLU 0.000 0.000 . 0 "[ ]" 1 83 GLU 0.218 0.193 1 0 "[ ]" 1 88 ARG 0.025 0.025 1 0 "[ ]" 1 90 TYR 0.218 0.218 1 0 "[ ]" 1 92 VAL 0.069 0.052 1 0 "[ ]" 1 99 SER 0.000 0.000 . 0 "[ ]" 1 101 ALA 0.145 0.145 1 0 "[ ]" 1 103 VAL 0.085 0.085 1 0 "[ ]" 1 105 ASP 0.113 0.113 1 0 "[ ]" 1 107 TRP 0.000 0.000 . 0 "[ ]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 5 THR O 1 63 ALA N 3.300 2.500 3.500 3.272 3.272 3.272 . 0 0 "[ ]" 4 2 1 5 THR O 1 63 ALA H 2.300 . 2.500 2.568 2.568 2.568 0.068 1 0 "[ ]" 4 3 1 7 VAL N 1 61 LEU O 3.300 2.500 3.500 2.925 2.925 2.925 . 0 0 "[ ]" 4 4 1 7 VAL H 1 61 LEU O 2.300 . 2.500 2.186 2.186 2.186 . 0 0 "[ ]" 4 5 1 7 VAL O 1 61 LEU N 3.300 2.500 3.500 2.755 2.755 2.755 . 0 0 "[ ]" 4 6 1 7 VAL O 1 61 LEU H 2.300 . 2.500 2.108 2.108 2.108 . 0 0 "[ ]" 4 7 1 9 VAL N 1 59 VAL O 3.300 2.500 3.500 2.916 2.916 2.916 . 0 0 "[ ]" 4 8 1 9 VAL H 1 59 VAL O 2.300 . 2.500 2.169 2.169 2.169 . 0 0 "[ ]" 4 9 1 9 VAL O 1 59 VAL N 3.300 2.500 3.500 3.376 3.376 3.376 . 0 0 "[ ]" 4 10 1 9 VAL O 1 59 VAL H 2.300 . 2.500 2.582 2.582 2.582 0.082 1 0 "[ ]" 4 11 1 11 PHE N 1 57 VAL O 3.300 2.500 3.500 2.965 2.965 2.965 . 0 0 "[ ]" 4 12 1 11 PHE H 1 57 VAL O 2.300 . 2.500 2.148 2.148 2.148 . 0 0 "[ ]" 4 13 1 11 PHE O 1 57 VAL N 3.300 2.500 3.500 2.845 2.845 2.845 . 0 0 "[ ]" 4 14 1 11 PHE O 1 57 VAL H 2.300 . 2.500 2.601 2.601 2.601 0.101 1 0 "[ ]" 4 15 1 13 LEU N 1 55 TRP O 3.300 2.500 3.500 3.111 3.111 3.111 . 0 0 "[ ]" 4 16 1 13 LEU H 1 55 TRP O 2.300 . 2.500 2.180 2.180 2.180 . 0 0 "[ ]" 4 17 1 52 ASP O 1 55 TRP N 3.300 2.500 3.500 3.375 3.375 3.375 . 0 0 "[ ]" 4 18 1 52 ASP O 1 55 TRP H 2.300 . 2.500 2.575 2.575 2.575 0.075 1 0 "[ ]" 4 19 1 15 ALA N 1 53 PRO O 3.300 2.500 3.500 2.975 2.975 2.975 . 0 0 "[ ]" 4 20 1 15 ALA H 1 53 PRO O 2.300 . 2.500 2.270 2.270 2.270 . 0 0 "[ ]" 4 21 1 8 ALA N 1 99 SER O 3.300 2.500 3.500 2.927 2.927 2.927 . 0 0 "[ ]" 4 22 1 8 ALA H 1 99 SER O 2.300 . 2.500 2.207 2.207 2.207 . 0 0 "[ ]" 4 23 1 8 ALA O 1 101 ALA N 3.300 2.500 3.500 3.177 3.177 3.177 . 0 0 "[ ]" 4 24 1 8 ALA O 1 101 ALA H 2.300 . 2.500 2.645 2.645 2.645 0.145 1 0 "[ ]" 4 25 1 10 THR N 1 101 ALA O 3.300 2.500 3.500 2.916 2.916 2.916 . 0 0 "[ ]" 4 26 1 10 THR H 1 101 ALA O 2.300 . 2.500 1.955 1.955 1.955 . 0 0 "[ ]" 4 27 1 10 THR O 1 103 VAL N 3.300 2.500 3.500 2.780 2.780 2.780 . 0 0 "[ ]" 4 28 1 10 THR O 1 103 VAL H 2.300 . 2.500 2.069 2.069 2.069 . 0 0 "[ ]" 4 29 1 12 ASP N 1 103 VAL O 3.300 2.500 3.500 3.404 3.404 3.404 . 0 0 "[ ]" 4 30 1 12 ASP H 1 103 VAL O 2.300 . 2.500 2.585 2.585 2.585 0.085 1 0 "[ ]" 4 31 1 12 ASP O 1 105 ASP N 3.300 2.500 3.500 3.123 3.123 3.123 . 0 0 "[ ]" 4 32 1 12 ASP O 1 105 ASP H 2.300 . 2.500 2.154 2.154 2.154 . 0 0 "[ ]" 4 33 1 14 THR N 1 105 ASP O 3.300 2.500 3.500 3.405 3.405 3.405 . 0 0 "[ ]" 4 34 1 14 THR H 1 105 ASP O 2.300 . 2.500 2.613 2.613 2.613 0.113 1 0 "[ ]" 4 35 1 14 THR O 1 107 TRP N 3.300 2.500 3.500 2.769 2.769 2.769 . 0 0 "[ ]" 4 36 1 14 THR O 1 107 TRP H 2.300 . 2.500 1.894 1.894 1.894 . 0 0 "[ ]" 4 37 1 23 ILE O 1 43 LEU N 3.300 2.500 3.500 2.785 2.785 2.785 . 0 0 "[ ]" 4 38 1 23 ILE O 1 43 LEU H 2.300 . 2.500 1.833 1.833 1.833 . 0 0 "[ ]" 4 39 1 25 LEU N 1 41 ILE O 3.300 2.500 3.500 2.608 2.608 2.608 . 0 0 "[ ]" 4 40 1 25 LEU H 1 41 ILE O 2.300 . 2.500 2.135 2.135 2.135 . 0 0 "[ ]" 4 41 1 25 LEU O 1 41 ILE N 3.300 2.500 3.500 2.831 2.831 2.831 . 0 0 "[ ]" 4 42 1 25 LEU O 1 41 ILE H 2.300 . 2.500 2.581 2.581 2.581 0.081 1 0 "[ ]" 4 43 1 22 ASN N 1 74 ILE O 3.300 2.500 3.500 3.157 3.157 3.157 . 0 0 "[ ]" 4 44 1 22 ASN H 1 74 ILE O 2.300 . 2.500 2.526 2.526 2.526 0.026 1 0 "[ ]" 4 45 1 22 ASN O 1 74 ILE N 3.300 2.500 3.500 2.374 2.374 2.374 0.126 1 0 "[ ]" 4 46 1 22 ASN O 1 74 ILE H 2.300 . 2.500 1.880 1.880 1.880 . 0 0 "[ ]" 4 47 1 24 TYR N 1 72 ILE O 3.300 2.500 3.500 2.410 2.410 2.410 0.090 1 0 "[ ]" 4 48 1 24 TYR H 1 72 ILE O 2.300 . 2.500 2.477 2.477 2.477 . 0 0 "[ ]" 4 49 1 24 TYR O 1 72 ILE N 3.300 2.500 3.500 2.776 2.776 2.776 . 0 0 "[ ]" 4 50 1 24 TYR O 1 72 ILE H 2.300 . 2.500 1.873 1.873 1.873 . 0 0 "[ ]" 4 51 1 26 VAL N 1 70 LYS O 3.300 2.500 3.500 2.924 2.924 2.924 . 0 0 "[ ]" 4 52 1 26 VAL H 1 70 LYS O 2.300 . 2.500 2.711 2.711 2.711 0.211 1 0 "[ ]" 4 53 1 26 VAL O 1 70 LYS N 3.300 2.500 3.500 2.842 2.842 2.842 . 0 0 "[ ]" 4 54 1 26 VAL O 1 70 LYS H 2.300 . 2.500 2.355 2.355 2.355 . 0 0 "[ ]" 4 55 1 28 SER N 1 68 GLU O 3.300 2.500 3.500 2.682 2.682 2.682 . 0 0 "[ ]" 4 56 1 28 SER H 1 68 GLU O 2.300 . 2.500 2.025 2.025 2.025 . 0 0 "[ ]" 4 57 1 28 SER O 1 68 GLU N 3.300 2.500 3.500 3.674 3.674 3.674 0.174 1 0 "[ ]" 4 58 1 28 SER O 1 68 GLU H 2.300 . 2.500 2.724 2.724 2.724 0.224 1 0 "[ ]" 4 59 1 44 SER N 1 56 TYR O 3.300 2.500 3.500 3.178 3.178 3.178 . 0 0 "[ ]" 4 60 1 44 SER H 1 56 TYR O 2.300 . 2.500 2.548 2.548 2.548 0.048 1 0 "[ ]" 4 61 1 44 SER O 1 56 TYR N 3.300 2.500 3.500 3.097 3.097 3.097 . 0 0 "[ ]" 4 62 1 44 SER O 1 56 TYR H 2.300 . 2.500 2.165 2.165 2.165 . 0 0 "[ ]" 4 63 1 71 PHE N 1 83 GLU O 3.300 2.500 3.500 3.498 3.498 3.498 . 0 0 "[ ]" 4 64 1 71 PHE H 1 83 GLU O 2.300 . 2.500 2.693 2.693 2.693 0.193 1 0 "[ ]" 4 65 1 71 PHE O 1 83 GLU N 3.300 2.500 3.500 2.474 2.474 2.474 0.026 1 0 "[ ]" 4 66 1 71 PHE O 1 83 GLU H 2.300 . 2.500 2.174 2.174 2.174 . 0 0 "[ ]" 4 67 1 73 ARG N 1 81 GLU O 3.300 2.500 3.500 2.972 2.972 2.972 . 0 0 "[ ]" 4 68 1 73 ARG H 1 81 GLU O 2.300 . 2.500 2.079 2.079 2.079 . 0 0 "[ ]" 4 69 1 73 ARG O 1 81 GLU N 3.300 2.500 3.500 2.754 2.754 2.754 . 0 0 "[ ]" 4 70 1 73 ARG O 1 81 GLU H 2.300 . 2.500 2.449 2.449 2.449 . 0 0 "[ ]" 4 71 1 65 GLU N 1 92 VAL O 3.300 2.500 3.500 2.494 2.494 2.494 0.006 1 0 "[ ]" 4 72 1 65 GLU H 1 92 VAL O 2.300 . 2.500 2.552 2.552 2.552 0.052 1 0 "[ ]" 4 73 1 65 GLU O 1 92 VAL N 3.300 2.500 3.500 2.704 2.704 2.704 . 0 0 "[ ]" 4 74 1 65 GLU O 1 92 VAL H 2.300 . 2.500 2.511 2.511 2.511 0.011 1 0 "[ ]" 4 75 1 67 PHE N 1 90 TYR O 3.300 2.500 3.500 3.310 3.310 3.310 . 0 0 "[ ]" 4 76 1 67 PHE H 1 90 TYR O 2.300 . 2.500 2.402 2.402 2.402 . 0 0 "[ ]" 4 77 1 67 PHE O 1 90 TYR N 3.300 2.500 3.500 3.091 3.091 3.091 . 0 0 "[ ]" 4 78 1 67 PHE O 1 90 TYR H 2.300 . 2.500 2.718 2.718 2.718 0.218 1 0 "[ ]" 4 79 1 69 TYR N 1 88 ARG O 3.300 2.500 3.500 2.975 2.975 2.975 . 0 0 "[ ]" 4 80 1 69 TYR H 1 88 ARG O 2.300 . 2.500 2.206 2.206 2.206 . 0 0 "[ ]" 4 81 1 69 TYR O 1 88 ARG N 3.300 2.500 3.500 3.310 3.310 3.310 . 0 0 "[ ]" 4 82 1 69 TYR O 1 88 ARG H 2.300 . 2.500 2.525 2.525 2.525 0.025 1 0 "[ ]" 4 83 1 23 ILE N 1 43 LEU O 3.300 2.500 3.500 3.463 3.463 3.463 . 0 0 "[ ]" 4 84 1 23 ILE H 1 43 LEU O 2.300 . 2.500 2.549 2.549 2.549 0.049 1 0 "[ ]" 4 85 1 29 ILE N 1 32 LEU O 3.300 2.500 3.500 2.594 2.594 2.594 . 0 0 "[ ]" 4 86 1 29 ILE H 1 32 LEU O 2.300 . 2.500 1.651 1.651 1.651 0.149 1 0 "[ ]" 4 87 1 29 ILE O 1 32 LEU N 3.300 2.500 3.500 2.683 2.683 2.683 . 0 0 "[ ]" 4 88 1 29 ILE O 1 32 LEU H 2.300 . 2.500 2.072 2.072 2.072 . 0 0 "[ ]" 4 89 1 33 GLY N 1 39 ASP O 3.300 2.500 3.500 3.199 3.199 3.199 . 0 0 "[ ]" 4 90 1 33 GLY H 1 39 ASP O 2.300 . 2.500 2.537 2.537 2.537 0.037 1 0 "[ ]" 4 91 1 75 GLU N 1 79 SER O 3.300 2.500 3.500 2.553 2.553 2.553 . 0 0 "[ ]" 4 92 1 75 GLU H 1 79 SER O 2.300 . 2.500 1.805 1.805 1.805 . 0 0 "[ ]" 4 stop_ save_
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