NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
394327 | 1r7c | 5978 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r7c 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 300 _Distance_constraint_stats_list.Viol_count 12 _Distance_constraint_stats_list.Viol_total 3.999 _Distance_constraint_stats_list.Viol_max 0.527 _Distance_constraint_stats_list.Viol_rms 0.0709 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0133 _Distance_constraint_stats_list.Viol_average_violations_only 0.3332 _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 SER 0.000 0.000 . 0 "[ ]" 1 2 GLY 0.000 0.000 . 0 "[ ]" 1 3 SER 0.000 0.000 . 0 "[ ]" 1 4 TRP 0.122 0.122 1 0 "[ ]" 1 5 LEU 0.405 0.405 1 0 "[ ]" 1 6 ARG 0.000 0.000 . 0 "[ ]" 1 7 ASP 0.000 0.000 . 0 "[ ]" 1 8 ILE 0.405 0.405 1 0 "[ ]" 1 9 TRP 0.000 0.000 . 0 "[ ]" 1 10 ASP 0.206 0.206 1 0 "[ ]" 1 11 TRP 0.527 0.527 1 1 [+] 1 12 ILE 0.000 0.000 . 0 "[ ]" 1 13 CYS 0.206 0.206 1 0 "[ ]" 1 14 GLU 1.890 0.527 1 1 [+] 1 15 VAL 0.912 0.501 1 1 [+] 1 16 LEU 0.000 0.000 . 0 "[ ]" 1 17 SER 0.000 0.000 . 0 "[ ]" 1 18 ASP 0.372 0.372 1 0 "[ ]" 1 19 PHE 0.246 0.246 1 0 "[ ]" 1 20 LYS 0.000 0.000 . 0 "[ ]" 1 21 THR 0.737 0.372 1 0 "[ ]" 1 22 TRP 0.000 0.000 . 0 "[ ]" 1 23 LEU 0.000 0.000 . 0 "[ ]" 1 24 LYS 0.365 0.365 1 0 "[ ]" 1 25 ALA 0.000 0.000 . 0 "[ ]" 1 26 LYS 0.088 0.088 1 0 "[ ]" 1 27 LEU 0.000 0.000 . 0 "[ ]" 1 28 MET 0.000 0.000 . 0 "[ ]" 1 29 PRO 0.304 0.304 1 0 "[ ]" 1 30 GLN 0.304 0.304 1 0 "[ ]" 1 31 LEU 0.000 0.000 . 0 "[ ]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 SER HA 1 2 GLY H 5.000 . 5.500 2.499 2.499 2.499 . 0 0 "[ ]" 1 2 1 2 GLY H 1 3 SER H 5.000 . 5.500 4.318 4.318 4.318 . 0 0 "[ ]" 1 3 1 3 SER H 1 3 SER HA 2.800 . 3.080 3.002 3.002 3.002 . 0 0 "[ ]" 1 4 1 3 SER H 1 3 SER HB2 3.900 . 4.290 2.435 2.435 2.435 . 0 0 "[ ]" 1 5 1 3 SER H 1 3 SER HB3 2.800 . 3.080 2.923 2.923 2.923 . 0 0 "[ ]" 1 6 1 3 SER HA 1 4 TRP H 2.800 . 3.080 2.568 2.568 2.568 . 0 0 "[ ]" 1 7 1 3 SER HA 1 6 ARG H 5.000 . 5.500 3.793 3.793 3.793 . 0 0 "[ ]" 1 8 1 4 TRP H 1 4 TRP HA 2.800 . 3.080 2.876 2.876 2.876 . 0 0 "[ ]" 1 9 1 4 TRP H 1 4 TRP HB2 2.800 . 3.080 1.968 1.968 1.968 . 0 0 "[ ]" 1 10 1 4 TRP H 1 4 TRP HB3 2.800 . 3.080 3.202 3.202 3.202 0.122 1 0 "[ ]" 1 11 1 4 TRP H 1 4 TRP HD1 5.000 . 5.500 3.543 3.543 3.543 . 0 0 "[ ]" 1 12 1 4 TRP H 1 5 LEU H 3.900 . 4.290 2.689 2.689 2.689 . 0 0 "[ ]" 1 13 1 4 TRP HA 1 4 TRP HB3 2.800 . 3.080 2.873 2.873 2.873 . 0 0 "[ ]" 1 14 1 4 TRP HA 1 4 TRP HE3 5.000 . 5.500 3.671 3.671 3.671 . 0 0 "[ ]" 1 15 1 4 TRP HA 1 5 LEU H 5.000 . 5.500 3.568 3.568 3.568 . 0 0 "[ ]" 1 16 1 4 TRP HA 1 7 ASP H 5.000 . 5.500 3.277 3.277 3.277 . 0 0 "[ ]" 1 17 1 4 TRP HA 1 7 ASP HB2 5.000 . 5.500 2.692 2.692 2.692 . 0 0 "[ ]" 1 18 1 4 TRP HA 1 7 ASP HB3 3.900 . 4.290 2.529 2.529 2.529 . 0 0 "[ ]" 1 19 1 4 TRP HB2 1 4 TRP HD1 2.800 . 3.080 2.627 2.627 2.627 . 0 0 "[ ]" 1 20 1 4 TRP HB2 1 4 TRP HE3 3.900 . 4.290 4.164 4.164 4.164 . 0 0 "[ ]" 1 21 1 4 TRP HB2 1 5 LEU H 3.900 . 4.290 3.199 3.199 3.199 . 0 0 "[ ]" 1 22 1 4 TRP HB3 1 4 TRP HD1 3.900 . 4.290 3.793 3.793 3.793 . 0 0 "[ ]" 1 23 1 4 TRP HB3 1 4 TRP HE3 2.800 . 3.080 2.650 2.650 2.650 . 0 0 "[ ]" 1 24 1 4 TRP HB3 1 5 LEU H 5.000 . 5.500 2.939 2.939 2.939 . 0 0 "[ ]" 1 25 1 4 TRP HE3 1 8 ILE MD 2.800 . 4.080 1.819 1.819 1.819 . 0 0 "[ ]" 1 26 1 4 TRP HE3 1 8 ILE HG12 5.000 . 5.500 3.577 3.577 3.577 . 0 0 "[ ]" 1 27 1 5 LEU H 1 5 LEU HA 2.800 . 3.080 2.855 2.855 2.855 . 0 0 "[ ]" 1 28 1 5 LEU H 1 5 LEU HB3 3.900 . 4.290 2.561 2.561 2.561 . 0 0 "[ ]" 1 29 1 5 LEU HA 1 5 LEU HB3 2.800 . 3.080 3.039 3.039 3.039 . 0 0 "[ ]" 1 30 1 5 LEU HA 1 6 ARG H 3.900 . 4.290 3.575 3.575 3.575 . 0 0 "[ ]" 1 31 1 5 LEU HA 1 8 ILE H 3.900 . 4.290 3.759 3.759 3.759 . 0 0 "[ ]" 1 32 1 5 LEU HA 1 8 ILE HB 2.800 . 3.080 3.485 3.485 3.485 0.405 1 0 "[ ]" 1 33 1 5 LEU HA 1 9 TRP H 5.000 . 5.500 4.593 4.593 4.593 . 0 0 "[ ]" 1 34 1 5 LEU HB2 1 6 ARG H 5.000 . 5.500 3.702 3.702 3.702 . 0 0 "[ ]" 1 35 1 5 LEU HB3 1 6 ARG H 3.900 . 4.290 2.397 2.397 2.397 . 0 0 "[ ]" 1 36 1 6 ARG H 1 6 ARG HA 2.800 . 3.080 2.891 2.891 2.891 . 0 0 "[ ]" 1 37 1 6 ARG H 1 6 ARG HB2 2.800 . 3.080 2.447 2.447 2.447 . 0 0 "[ ]" 1 38 1 6 ARG H 1 6 ARG HB3 2.800 . 3.080 2.436 2.436 2.436 . 0 0 "[ ]" 1 39 1 6 ARG H 1 6 ARG QG 3.900 . 5.290 3.931 3.931 3.931 . 0 0 "[ ]" 1 40 1 6 ARG H 1 7 ASP H 2.800 . 3.080 2.580 2.580 2.580 . 0 0 "[ ]" 1 41 1 6 ARG HA 1 6 ARG HB2 2.800 . 3.080 2.494 2.494 2.494 . 0 0 "[ ]" 1 42 1 6 ARG HA 1 7 ASP H 3.900 . 4.290 3.554 3.554 3.554 . 0 0 "[ ]" 1 43 1 6 ARG HA 1 9 TRP H 3.900 . 4.290 3.219 3.219 3.219 . 0 0 "[ ]" 1 44 1 6 ARG HA 1 9 TRP QB 2.800 . 4.080 2.351 2.351 2.351 . 0 0 "[ ]" 1 45 1 6 ARG HB2 1 7 ASP H 5.000 . 5.500 3.879 3.879 3.879 . 0 0 "[ ]" 1 46 1 6 ARG HB3 1 7 ASP H 2.800 . 3.080 2.630 2.630 2.630 . 0 0 "[ ]" 1 47 1 7 ASP H 1 7 ASP HA 2.800 . 3.080 2.836 2.836 2.836 . 0 0 "[ ]" 1 48 1 7 ASP H 1 7 ASP HB2 3.900 . 4.290 2.330 2.330 2.330 . 0 0 "[ ]" 1 49 1 7 ASP H 1 7 ASP HB3 2.800 . 3.080 2.541 2.541 2.541 . 0 0 "[ ]" 1 50 1 7 ASP HA 1 10 ASP HB2 5.000 . 5.500 4.177 4.177 4.177 . 0 0 "[ ]" 1 51 1 7 ASP HA 1 10 ASP HB3 3.900 . 4.290 3.907 3.907 3.907 . 0 0 "[ ]" 1 52 1 8 ILE H 1 8 ILE HA 2.800 . 3.080 2.916 2.916 2.916 . 0 0 "[ ]" 1 53 1 8 ILE H 1 8 ILE HB 2.800 . 3.080 2.426 2.426 2.426 . 0 0 "[ ]" 1 54 1 8 ILE H 1 9 TRP H 3.900 . 4.290 2.513 2.513 2.513 . 0 0 "[ ]" 1 55 1 8 ILE HA 1 9 TRP H 5.000 . 5.500 3.558 3.558 3.558 . 0 0 "[ ]" 1 56 1 8 ILE HA 1 11 TRP H 3.900 . 4.290 3.418 3.418 3.418 . 0 0 "[ ]" 1 57 1 8 ILE HA 1 11 TRP HB2 3.900 . 4.290 3.064 3.064 3.064 . 0 0 "[ ]" 1 58 1 8 ILE HA 1 11 TRP HB3 2.800 . 3.080 2.418 2.418 2.418 . 0 0 "[ ]" 1 59 1 8 ILE HA 1 11 TRP HE3 5.000 . 5.500 4.114 4.114 4.114 . 0 0 "[ ]" 1 60 1 8 ILE HA 1 12 ILE H 5.000 . 6.500 4.062 4.062 4.062 . 0 0 "[ ]" 1 61 1 8 ILE HB 1 9 TRP H 3.900 . 4.290 2.653 2.653 2.653 . 0 0 "[ ]" 1 62 1 8 ILE MG 1 9 TRP H 5.000 . 6.500 3.613 3.613 3.613 . 0 0 "[ ]" 1 63 1 8 ILE MG 1 11 TRP HE3 5.000 . 6.500 3.022 3.022 3.022 . 0 0 "[ ]" 1 64 1 8 ILE MG 1 12 ILE HB 3.900 . 5.290 4.347 4.347 4.347 . 0 0 "[ ]" 1 65 1 9 TRP H 1 9 TRP QB 2.800 . 4.080 2.082 2.082 2.082 . 0 0 "[ ]" 1 66 1 9 TRP H 1 10 ASP H 2.800 . 3.080 2.939 2.939 2.939 . 0 0 "[ ]" 1 67 1 9 TRP HA 1 9 TRP HE3 2.800 . 3.080 2.057 2.057 2.057 . 0 0 "[ ]" 1 68 1 9 TRP HA 1 10 ASP H 3.900 . 4.290 3.602 3.602 3.602 . 0 0 "[ ]" 1 69 1 9 TRP HA 1 12 ILE H 3.900 . 4.290 3.607 3.607 3.607 . 0 0 "[ ]" 1 70 1 9 TRP HA 1 12 ILE HB 2.800 . 3.080 2.934 2.934 2.934 . 0 0 "[ ]" 1 71 1 9 TRP QB 1 9 TRP HD1 2.800 . 4.080 2.480 2.480 2.480 . 0 0 "[ ]" 1 72 1 9 TRP QB 1 9 TRP HE3 2.800 . 4.080 3.050 3.050 3.050 . 0 0 "[ ]" 1 73 1 9 TRP QB 1 10 ASP H 2.800 . 4.080 2.236 2.236 2.236 . 0 0 "[ ]" 1 74 1 9 TRP HE3 1 12 ILE MD 2.800 . 4.080 2.368 2.368 2.368 . 0 0 "[ ]" 1 75 1 9 TRP HE3 1 12 ILE MG 3.900 . 5.290 4.292 4.292 4.292 . 0 0 "[ ]" 1 76 1 10 ASP H 1 10 ASP HA 2.800 . 3.080 2.865 2.865 2.865 . 0 0 "[ ]" 1 77 1 10 ASP H 1 10 ASP HB2 3.900 . 4.290 2.220 2.220 2.220 . 0 0 "[ ]" 1 78 1 10 ASP H 1 10 ASP HB3 2.800 . 3.080 2.713 2.713 2.713 . 0 0 "[ ]" 1 79 1 10 ASP H 1 11 TRP H 3.900 . 4.290 2.706 2.706 2.706 . 0 0 "[ ]" 1 80 1 10 ASP HA 1 10 ASP HB2 2.800 . 3.080 2.603 2.603 2.603 . 0 0 "[ ]" 1 81 1 10 ASP HA 1 11 TRP H 5.000 . 5.500 3.567 3.567 3.567 . 0 0 "[ ]" 1 82 1 10 ASP HA 1 13 CYS H 3.900 . 4.290 3.367 3.367 3.367 . 0 0 "[ ]" 1 83 1 10 ASP HA 1 13 CYS HB2 3.900 . 4.290 2.668 2.668 2.668 . 0 0 "[ ]" 1 84 1 10 ASP HA 1 13 CYS HB3 2.800 . 3.080 3.286 3.286 3.286 0.206 1 0 "[ ]" 1 85 1 10 ASP HB2 1 11 TRP H 5.000 . 5.500 3.658 3.658 3.658 . 0 0 "[ ]" 1 86 1 10 ASP HB3 1 11 TRP H 3.900 . 4.290 2.544 2.544 2.544 . 0 0 "[ ]" 1 87 1 11 TRP H 1 11 TRP HA 2.800 . 3.080 2.852 2.852 2.852 . 0 0 "[ ]" 1 88 1 11 TRP H 1 11 TRP HB2 2.800 . 3.080 2.406 2.406 2.406 . 0 0 "[ ]" 1 89 1 11 TRP H 1 11 TRP HB3 2.800 . 3.080 2.464 2.464 2.464 . 0 0 "[ ]" 1 90 1 11 TRP H 1 12 ILE H 3.900 . 4.290 2.758 2.758 2.758 . 0 0 "[ ]" 1 91 1 11 TRP H 1 13 CYS H 5.000 . 5.500 4.097 4.097 4.097 . 0 0 "[ ]" 1 92 1 11 TRP HA 1 11 TRP HB2 2.800 . 3.080 2.487 2.487 2.487 . 0 0 "[ ]" 1 93 1 11 TRP HA 1 11 TRP HD1 3.900 . 4.290 3.041 3.041 3.041 . 0 0 "[ ]" 1 94 1 11 TRP HA 1 11 TRP HE3 5.000 . 5.500 4.558 4.558 4.558 . 0 0 "[ ]" 1 95 1 11 TRP HA 1 12 ILE H 3.900 . 4.290 3.581 3.581 3.581 . 0 0 "[ ]" 1 96 1 11 TRP HA 1 14 GLU H 2.800 . 3.080 3.607 3.607 3.607 0.527 1 1 [+] 1 97 1 11 TRP HA 1 14 GLU HB2 3.900 . 4.290 3.231 3.231 3.231 . 0 0 "[ ]" 1 98 1 11 TRP HA 1 14 GLU HB3 5.000 . 5.500 4.826 4.826 4.826 . 0 0 "[ ]" 1 99 1 11 TRP HA 1 15 VAL H 5.000 . 5.500 4.470 4.470 4.470 . 0 0 "[ ]" 1 100 1 11 TRP HB2 1 11 TRP HD1 2.800 . 3.080 2.668 2.668 2.668 . 0 0 "[ ]" 1 101 1 11 TRP HB2 1 11 TRP HE3 3.900 . 4.290 4.125 4.125 4.125 . 0 0 "[ ]" 1 102 1 11 TRP HB2 1 12 ILE H 3.900 . 4.290 3.817 3.817 3.817 . 0 0 "[ ]" 1 103 1 11 TRP HB3 1 11 TRP HD1 3.900 . 4.290 3.821 3.821 3.821 . 0 0 "[ ]" 1 104 1 11 TRP HB3 1 11 TRP HE3 3.900 . 4.290 2.590 2.590 2.590 . 0 0 "[ ]" 1 105 1 11 TRP HB3 1 12 ILE H 5.000 . 5.500 2.483 2.483 2.483 . 0 0 "[ ]" 1 106 1 11 TRP HD1 1 15 VAL MG2 3.900 . 5.290 4.618 4.618 4.618 . 0 0 "[ ]" 1 107 1 11 TRP HE1 1 15 VAL MG2 3.900 . 5.290 3.922 3.922 3.922 . 0 0 "[ ]" 1 108 1 11 TRP HE3 1 12 ILE MD 3.900 . 5.290 3.643 3.643 3.643 . 0 0 "[ ]" 1 109 1 11 TRP HE3 1 12 ILE HG12 5.000 . 5.500 2.979 2.979 2.979 . 0 0 "[ ]" 1 110 1 11 TRP HE3 1 12 ILE MG 5.000 . 6.500 4.218 4.218 4.218 . 0 0 "[ ]" 1 111 1 11 TRP HE3 1 15 VAL MG2 5.000 . 6.500 3.239 3.239 3.239 . 0 0 "[ ]" 1 112 1 11 TRP HZ2 1 15 VAL MG2 3.900 . 5.290 3.110 3.110 3.110 . 0 0 "[ ]" 1 113 1 12 ILE H 1 12 ILE HA 2.800 . 3.080 2.874 2.874 2.874 . 0 0 "[ ]" 1 114 1 12 ILE H 1 12 ILE HB 2.800 . 3.080 2.341 2.341 2.341 . 0 0 "[ ]" 1 115 1 12 ILE H 1 12 ILE MD 5.000 . 6.500 3.031 3.031 3.031 . 0 0 "[ ]" 1 116 1 12 ILE H 1 12 ILE MG 3.900 . 5.290 3.711 3.711 3.711 . 0 0 "[ ]" 1 117 1 12 ILE H 1 13 CYS H 2.800 . 3.080 2.659 2.659 2.659 . 0 0 "[ ]" 1 118 1 12 ILE HA 1 12 ILE HB 2.800 . 3.080 3.039 3.039 3.039 . 0 0 "[ ]" 1 119 1 12 ILE HA 1 13 CYS H 3.900 . 4.290 3.558 3.558 3.558 . 0 0 "[ ]" 1 120 1 12 ILE HA 1 15 VAL H 3.900 . 4.290 3.246 3.246 3.246 . 0 0 "[ ]" 1 121 1 12 ILE HA 1 15 VAL HB 2.800 . 3.080 2.309 2.309 2.309 . 0 0 "[ ]" 1 122 1 12 ILE HA 1 15 VAL MG1 3.900 . 5.290 3.714 3.714 3.714 . 0 0 "[ ]" 1 123 1 12 ILE HA 1 15 VAL MG2 2.800 . 4.080 2.804 2.804 2.804 . 0 0 "[ ]" 1 124 1 12 ILE HA 1 16 LEU H 5.000 . 5.500 3.819 3.819 3.819 . 0 0 "[ ]" 1 125 1 12 ILE HB 1 13 CYS H 2.800 . 3.080 2.719 2.719 2.719 . 0 0 "[ ]" 1 126 1 12 ILE MG 1 13 CYS H 5.000 . 5.500 3.458 3.458 3.458 . 0 0 "[ ]" 1 127 1 13 CYS H 1 13 CYS HA 2.800 . 3.080 2.846 2.846 2.846 . 0 0 "[ ]" 1 128 1 13 CYS H 1 13 CYS HB2 3.900 . 4.290 2.140 2.140 2.140 . 0 0 "[ ]" 1 129 1 13 CYS H 1 13 CYS HB3 2.800 . 3.080 2.801 2.801 2.801 . 0 0 "[ ]" 1 130 1 13 CYS H 1 13 CYS HG 5.000 . 5.500 4.716 4.716 4.716 . 0 0 "[ ]" 1 131 1 13 CYS H 1 14 GLU H 3.900 . 4.290 2.760 2.760 2.760 . 0 0 "[ ]" 1 132 1 13 CYS H 1 15 VAL H 5.000 . 5.500 4.198 4.198 4.198 . 0 0 "[ ]" 1 133 1 13 CYS HA 1 13 CYS HB2 2.800 . 3.080 2.640 2.640 2.640 . 0 0 "[ ]" 1 134 1 13 CYS HA 1 13 CYS HB3 2.800 . 3.080 3.012 3.012 3.012 . 0 0 "[ ]" 1 135 1 13 CYS HA 1 14 GLU H 3.900 . 4.290 3.572 3.572 3.572 . 0 0 "[ ]" 1 136 1 13 CYS HA 1 16 LEU H 3.900 . 4.290 3.614 3.614 3.614 . 0 0 "[ ]" 1 137 1 13 CYS HA 1 16 LEU HB2 3.900 . 4.290 3.269 3.269 3.269 . 0 0 "[ ]" 1 138 1 13 CYS HA 1 16 LEU HB3 2.800 . 3.080 2.852 2.852 2.852 . 0 0 "[ ]" 1 139 1 13 CYS HA 1 17 SER H 5.000 . 5.500 4.317 4.317 4.317 . 0 0 "[ ]" 1 140 1 13 CYS HB2 1 14 GLU H 3.900 . 4.290 3.572 3.572 3.572 . 0 0 "[ ]" 1 141 1 13 CYS HB3 1 14 GLU H 3.900 . 4.290 2.526 2.526 2.526 . 0 0 "[ ]" 1 142 1 14 GLU H 1 14 GLU HA 2.800 . 3.080 2.902 2.902 2.902 . 0 0 "[ ]" 1 143 1 14 GLU H 1 14 GLU HB2 3.900 . 4.290 2.290 2.290 2.290 . 0 0 "[ ]" 1 144 1 14 GLU H 1 14 GLU HB3 2.800 . 3.080 3.531 3.531 3.531 0.451 1 0 "[ ]" 1 145 1 14 GLU H 1 15 VAL H 2.800 . 3.080 2.602 2.602 2.602 . 0 0 "[ ]" 1 146 1 14 GLU H 1 15 VAL MG2 5.000 . 6.500 4.188 4.188 4.188 . 0 0 "[ ]" 1 147 1 14 GLU HA 1 15 VAL H 2.800 . 3.080 3.581 3.581 3.581 0.501 1 1 [+] 1 148 1 14 GLU HA 1 16 LEU H 5.000 . 5.500 4.337 4.337 4.337 . 0 0 "[ ]" 1 149 1 14 GLU HB2 1 15 VAL H 2.800 . 3.080 2.506 2.506 2.506 . 0 0 "[ ]" 1 150 1 14 GLU HB3 1 15 VAL H 2.800 . 3.080 3.492 3.492 3.492 0.412 1 0 "[ ]" 1 151 1 15 VAL H 1 15 VAL HA 2.800 . 3.080 2.876 2.876 2.876 . 0 0 "[ ]" 1 152 1 15 VAL H 1 15 VAL HB 2.800 . 3.080 2.355 2.355 2.355 . 0 0 "[ ]" 1 153 1 15 VAL H 1 15 VAL MG1 3.900 . 5.290 3.712 3.712 3.712 . 0 0 "[ ]" 1 154 1 15 VAL H 1 15 VAL MG2 2.800 . 4.080 2.334 2.334 2.334 . 0 0 "[ ]" 1 155 1 15 VAL H 1 16 LEU H 3.900 . 4.290 2.647 2.647 2.647 . 0 0 "[ ]" 1 156 1 15 VAL H 1 17 SER H 5.000 . 5.500 4.443 4.443 4.443 . 0 0 "[ ]" 1 157 1 15 VAL HA 1 15 VAL HB 2.800 . 3.080 3.040 3.040 3.040 . 0 0 "[ ]" 1 158 1 15 VAL HA 1 16 LEU H 3.900 . 4.290 3.558 3.558 3.558 . 0 0 "[ ]" 1 159 1 15 VAL HA 1 18 ASP H 3.900 . 4.290 3.388 3.388 3.388 . 0 0 "[ ]" 1 160 1 15 VAL HA 1 18 ASP HB2 3.900 . 4.290 3.131 3.131 3.131 . 0 0 "[ ]" 1 161 1 15 VAL HA 1 18 ASP HB3 2.800 . 3.080 2.164 2.164 2.164 . 0 0 "[ ]" 1 162 1 15 VAL HA 1 19 PHE H 5.000 . 5.500 3.639 3.639 3.639 . 0 0 "[ ]" 1 163 1 15 VAL HB 1 16 LEU H 2.800 . 3.080 2.693 2.693 2.693 . 0 0 "[ ]" 1 164 1 15 VAL MG1 1 16 LEU H 3.900 . 5.290 3.482 3.482 3.482 . 0 0 "[ ]" 1 165 1 15 VAL MG2 1 16 LEU H 5.000 . 6.500 3.939 3.939 3.939 . 0 0 "[ ]" 1 166 1 16 LEU H 1 16 LEU HA 2.800 . 3.080 2.862 2.862 2.862 . 0 0 "[ ]" 1 167 1 16 LEU H 1 16 LEU HB2 3.900 . 4.290 2.402 2.402 2.402 . 0 0 "[ ]" 1 168 1 16 LEU H 1 16 LEU HB3 2.800 . 3.080 2.480 2.480 2.480 . 0 0 "[ ]" 1 169 1 16 LEU H 1 17 SER H 2.800 . 3.080 2.794 2.794 2.794 . 0 0 "[ ]" 1 170 1 16 LEU H 1 18 ASP H 5.000 . 5.500 3.980 3.980 3.980 . 0 0 "[ ]" 1 171 1 16 LEU HA 1 16 LEU HB2 2.800 . 3.080 2.499 2.499 2.499 . 0 0 "[ ]" 1 172 1 16 LEU HA 1 16 LEU HB3 2.800 . 3.080 3.041 3.041 3.041 . 0 0 "[ ]" 1 173 1 16 LEU HA 1 17 SER H 3.900 . 4.290 3.592 3.592 3.592 . 0 0 "[ ]" 1 174 1 16 LEU HA 1 19 PHE H 3.900 . 4.290 3.669 3.669 3.669 . 0 0 "[ ]" 1 175 1 16 LEU HA 1 19 PHE HB2 2.800 . 3.080 2.717 2.717 2.717 . 0 0 "[ ]" 1 176 1 16 LEU HA 1 19 PHE HB3 3.900 . 4.290 3.910 3.910 3.910 . 0 0 "[ ]" 1 177 1 16 LEU HA 1 20 LYS H 5.000 . 5.500 4.459 4.459 4.459 . 0 0 "[ ]" 1 178 1 16 LEU HB2 1 17 SER H 3.900 . 4.290 3.701 3.701 3.701 . 0 0 "[ ]" 1 179 1 16 LEU HB3 1 17 SER H 2.800 . 3.080 2.294 2.294 2.294 . 0 0 "[ ]" 1 180 1 16 LEU QD 1 17 SER H 3.900 . 6.290 2.916 2.916 2.916 . 0 0 "[ ]" 1 181 1 17 SER H 1 17 SER HA 2.800 . 3.080 2.886 2.886 2.886 . 0 0 "[ ]" 1 182 1 17 SER H 1 17 SER HB2 3.900 . 4.290 2.289 2.289 2.289 . 0 0 "[ ]" 1 183 1 17 SER H 1 17 SER HB3 3.900 . 4.290 3.529 3.529 3.529 . 0 0 "[ ]" 1 184 1 17 SER H 1 18 ASP H 2.800 . 3.080 2.616 2.616 2.616 . 0 0 "[ ]" 1 185 1 17 SER H 1 19 PHE H 5.000 . 5.500 4.246 4.246 4.246 . 0 0 "[ ]" 1 186 1 17 SER HA 1 17 SER HB2 2.800 . 3.080 3.035 3.035 3.035 . 0 0 "[ ]" 1 187 1 17 SER HA 1 17 SER HB3 2.800 . 3.080 2.555 2.555 2.555 . 0 0 "[ ]" 1 188 1 17 SER HA 1 18 ASP H 3.900 . 4.290 3.564 3.564 3.564 . 0 0 "[ ]" 1 189 1 17 SER HA 1 20 LYS H 3.900 . 4.290 3.580 3.580 3.580 . 0 0 "[ ]" 1 190 1 17 SER HA 1 20 LYS HB2 5.000 . 5.500 3.343 3.343 3.343 . 0 0 "[ ]" 1 191 1 17 SER HA 1 20 LYS HB3 3.900 . 4.290 3.176 3.176 3.176 . 0 0 "[ ]" 1 192 1 17 SER HA 1 21 THR H 5.000 . 5.500 4.503 4.503 4.503 . 0 0 "[ ]" 1 193 1 17 SER HB2 1 18 ASP H 5.000 . 5.500 2.584 2.584 2.584 . 0 0 "[ ]" 1 194 1 17 SER HB3 1 18 ASP H 3.900 . 4.290 3.535 3.535 3.535 . 0 0 "[ ]" 1 195 1 18 ASP H 1 18 ASP HA 2.800 . 3.080 2.864 2.864 2.864 . 0 0 "[ ]" 1 196 1 18 ASP H 1 18 ASP HB2 3.900 . 4.290 2.480 2.480 2.480 . 0 0 "[ ]" 1 197 1 18 ASP H 1 18 ASP HB3 2.800 . 3.080 2.404 2.404 2.404 . 0 0 "[ ]" 1 198 1 18 ASP H 1 19 PHE H 2.800 . 3.080 2.742 2.742 2.742 . 0 0 "[ ]" 1 199 1 18 ASP H 1 20 LYS H 5.000 . 5.500 4.217 4.217 4.217 . 0 0 "[ ]" 1 200 1 18 ASP HA 1 19 PHE H 3.900 . 4.290 3.586 3.586 3.586 . 0 0 "[ ]" 1 201 1 18 ASP HA 1 20 LYS H 5.000 . 5.500 4.407 4.407 4.407 . 0 0 "[ ]" 1 202 1 18 ASP HA 1 21 THR H 2.800 . 3.080 3.452 3.452 3.452 0.372 1 0 "[ ]" 1 203 1 18 ASP HA 1 21 THR HB 3.900 . 4.290 2.943 2.943 2.943 . 0 0 "[ ]" 1 204 1 18 ASP HB2 1 19 PHE H 5.000 . 5.500 3.777 3.777 3.777 . 0 0 "[ ]" 1 205 1 18 ASP HB3 1 19 PHE H 2.800 . 3.080 2.372 2.372 2.372 . 0 0 "[ ]" 1 206 1 19 PHE H 1 19 PHE HA 2.800 . 3.080 2.823 2.823 2.823 . 0 0 "[ ]" 1 207 1 19 PHE H 1 19 PHE HB2 3.900 . 4.290 1.985 1.985 1.985 . 0 0 "[ ]" 1 208 1 19 PHE H 1 19 PHE HB3 2.800 . 3.080 3.326 3.326 3.326 0.246 1 0 "[ ]" 1 209 1 19 PHE H 1 20 LYS H 2.800 . 3.080 2.848 2.848 2.848 . 0 0 "[ ]" 1 210 1 19 PHE H 1 21 THR H 5.000 . 5.500 4.377 4.377 4.377 . 0 0 "[ ]" 1 211 1 19 PHE HA 1 19 PHE QD 2.800 . 5.080 2.897 2.897 2.897 . 0 0 "[ ]" 1 212 1 19 PHE HA 1 20 LYS H 5.000 . 5.500 3.578 3.578 3.578 . 0 0 "[ ]" 1 213 1 19 PHE HA 1 22 TRP QB . . 4.290 2.329 2.329 2.329 . 0 0 "[ ]" 1 214 1 19 PHE HA 1 22 TRP HE3 5.000 . 5.500 4.568 4.568 4.568 . 0 0 "[ ]" 1 215 1 19 PHE HA 1 23 LEU H 5.000 . 5.500 3.858 3.858 3.858 . 0 0 "[ ]" 1 216 1 19 PHE HB2 1 20 LYS H 2.800 . 3.080 2.990 2.990 2.990 . 0 0 "[ ]" 1 217 1 19 PHE HB3 1 20 LYS H 3.900 . 4.290 2.915 2.915 2.915 . 0 0 "[ ]" 1 218 1 19 PHE QD 1 23 LEU MD1 5.000 . 8.500 2.694 2.694 2.694 . 0 0 "[ ]" 1 219 1 19 PHE QD 1 23 LEU MD2 5.000 . 8.500 4.372 4.372 4.372 . 0 0 "[ ]" 1 220 1 19 PHE QE 1 23 LEU MD1 2.800 . 6.080 3.682 3.682 3.682 . 0 0 "[ ]" 1 221 1 19 PHE QE 1 23 LEU MD2 3.900 . 7.290 5.439 5.439 5.439 . 0 0 "[ ]" 1 222 1 20 LYS H 1 20 LYS HA 2.800 . 3.080 2.858 2.858 2.858 . 0 0 "[ ]" 1 223 1 20 LYS H 1 20 LYS HB2 2.800 . 3.080 2.311 2.311 2.311 . 0 0 "[ ]" 1 224 1 20 LYS H 1 20 LYS HB3 3.900 . 4.290 2.571 2.571 2.571 . 0 0 "[ ]" 1 225 1 20 LYS H 1 21 THR H 2.800 . 3.080 2.768 2.768 2.768 . 0 0 "[ ]" 1 226 1 20 LYS HA 1 20 LYS HB3 2.800 . 3.080 3.036 3.036 3.036 . 0 0 "[ ]" 1 227 1 20 LYS HA 1 23 LEU H 3.900 . 4.290 3.826 3.826 3.826 . 0 0 "[ ]" 1 228 1 20 LYS HA 1 23 LEU QB 2.800 . 4.080 3.029 3.029 3.029 . 0 0 "[ ]" 1 229 1 20 LYS HB3 1 21 THR H 5.000 . 5.500 2.381 2.381 2.381 . 0 0 "[ ]" 1 230 1 21 THR H 1 21 THR HA 2.800 . 3.080 2.906 2.906 2.906 . 0 0 "[ ]" 1 231 1 21 THR H 1 22 TRP H 3.900 . 4.290 2.553 2.553 2.553 . 0 0 "[ ]" 1 232 1 21 THR HA 1 21 THR HB 2.800 . 3.080 3.035 3.035 3.035 . 0 0 "[ ]" 1 233 1 21 THR HA 1 22 TRP H 3.900 . 4.290 3.562 3.562 3.562 . 0 0 "[ ]" 1 234 1 21 THR HA 1 24 LYS H 2.800 . 3.080 3.445 3.445 3.445 0.365 1 0 "[ ]" 1 235 1 21 THR HA 1 24 LYS QB 2.800 . 4.080 2.661 2.661 2.661 . 0 0 "[ ]" 1 236 1 21 THR MG 1 22 TRP H 5.000 . 6.500 3.718 3.718 3.718 . 0 0 "[ ]" 1 237 1 22 TRP H 1 22 TRP HA 2.800 . 3.080 2.850 2.850 2.850 . 0 0 "[ ]" 1 238 1 22 TRP H 1 22 TRP QB . . 3.080 2.107 2.107 2.107 . 0 0 "[ ]" 1 239 1 22 TRP H 1 23 LEU H 3.900 . 4.290 2.768 2.768 2.768 . 0 0 "[ ]" 1 240 1 22 TRP HA 1 22 TRP HD1 3.900 . 4.290 3.178 3.178 3.178 . 0 0 "[ ]" 1 241 1 22 TRP HA 1 22 TRP HE3 5.000 . 5.500 4.241 4.241 4.241 . 0 0 "[ ]" 1 242 1 22 TRP HA 1 23 LEU H 3.900 . 4.290 3.579 3.579 3.579 . 0 0 "[ ]" 1 243 1 22 TRP HA 1 24 LYS H 5.000 . 5.500 4.589 4.589 4.589 . 0 0 "[ ]" 1 244 1 22 TRP HA 1 25 ALA H 3.900 . 4.290 3.547 3.547 3.547 . 0 0 "[ ]" 1 245 1 22 TRP HA 1 25 ALA MB 2.800 . 4.080 2.406 2.406 2.406 . 0 0 "[ ]" 1 246 1 22 TRP HA 1 26 LYS H 5.000 . 5.500 3.980 3.980 3.980 . 0 0 "[ ]" 1 247 1 22 TRP QB 1 22 TRP HD1 . . 3.080 2.573 2.573 2.573 . 0 0 "[ ]" 1 248 1 22 TRP QB 1 23 LEU H . . 3.080 2.424 2.424 2.424 . 0 0 "[ ]" 1 249 1 22 TRP HE3 1 23 LEU HA 2.800 . 3.080 2.725 2.725 2.725 . 0 0 "[ ]" 1 250 1 22 TRP HE3 1 23 LEU MD1 5.000 . 6.500 2.296 2.296 2.296 . 0 0 "[ ]" 1 251 1 22 TRP HZ3 1 23 LEU MD1 5.000 . 6.500 3.651 3.651 3.651 . 0 0 "[ ]" 1 252 1 22 TRP HZ3 1 23 LEU MD2 5.000 . 6.500 5.473 5.473 5.473 . 0 0 "[ ]" 1 253 1 23 LEU H 1 23 LEU QB 2.800 . 4.080 1.958 1.958 1.958 . 0 0 "[ ]" 1 254 1 23 LEU H 1 24 LYS H 3.900 . 4.290 2.697 2.697 2.697 . 0 0 "[ ]" 1 255 1 23 LEU H 1 25 ALA H 5.000 . 5.500 4.108 4.108 4.108 . 0 0 "[ ]" 1 256 1 23 LEU HA 1 24 LYS H 3.900 . 4.290 3.576 3.576 3.576 . 0 0 "[ ]" 1 257 1 23 LEU HA 1 25 ALA H 5.000 . 5.500 4.560 4.560 4.560 . 0 0 "[ ]" 1 258 1 23 LEU HA 1 26 LYS H 3.900 . 4.290 3.604 3.604 3.604 . 0 0 "[ ]" 1 259 1 23 LEU HA 1 26 LYS QB 2.800 . 4.080 2.877 2.877 2.877 . 0 0 "[ ]" 1 260 1 23 LEU HA 1 27 LEU H 5.000 . 5.500 3.970 3.970 3.970 . 0 0 "[ ]" 1 261 1 23 LEU QB 1 24 LYS H 2.800 . 4.080 2.605 2.605 2.605 . 0 0 "[ ]" 1 262 1 24 LYS H 1 24 LYS HA 2.800 . 3.080 2.883 2.883 2.883 . 0 0 "[ ]" 1 263 1 24 LYS H 1 24 LYS QB 2.800 . 4.080 2.154 2.154 2.154 . 0 0 "[ ]" 1 264 1 24 LYS H 1 25 ALA H 2.800 . 3.080 2.646 2.646 2.646 . 0 0 "[ ]" 1 265 1 24 LYS HA 1 25 ALA H 3.900 . 4.290 3.574 3.574 3.574 . 0 0 "[ ]" 1 266 1 24 LYS HA 1 26 LYS H 5.000 . 5.500 4.489 4.489 4.489 . 0 0 "[ ]" 1 267 1 24 LYS HA 1 27 LEU H 3.900 . 4.290 3.504 3.504 3.504 . 0 0 "[ ]" 1 268 1 24 LYS QB 1 25 ALA H 2.800 . 4.080 2.446 2.446 2.446 . 0 0 "[ ]" 1 269 1 25 ALA H 1 25 ALA HA 2.800 . 3.080 2.870 2.870 2.870 . 0 0 "[ ]" 1 270 1 25 ALA H 1 25 ALA MB 2.800 . 4.080 2.073 2.073 2.073 . 0 0 "[ ]" 1 271 1 25 ALA HA 1 26 LYS H 3.900 . 4.290 3.577 3.577 3.577 . 0 0 "[ ]" 1 272 1 25 ALA HA 1 27 LEU H 5.000 . 5.500 4.591 4.591 4.591 . 0 0 "[ ]" 1 273 1 25 ALA HA 1 28 MET QB 3.900 . 5.290 2.719 2.719 2.719 . 0 0 "[ ]" 1 274 1 25 ALA MB 1 26 LYS H 2.800 . 4.080 2.541 2.541 2.541 . 0 0 "[ ]" 1 275 1 26 LYS H 1 26 LYS HA 2.800 . 3.080 2.907 2.907 2.907 . 0 0 "[ ]" 1 276 1 26 LYS H 1 26 LYS QB 2.800 . 4.080 2.172 2.172 2.172 . 0 0 "[ ]" 1 277 1 26 LYS H 1 26 LYS HG2 5.000 . 5.500 4.405 4.405 4.405 . 0 0 "[ ]" 1 278 1 26 LYS H 1 26 LYS HG3 3.900 . 4.290 4.378 4.378 4.378 0.088 1 0 "[ ]" 1 279 1 26 LYS HA 1 27 LEU H 3.900 . 4.290 3.571 3.571 3.571 . 0 0 "[ ]" 1 280 1 26 LYS QB 1 27 LEU H 2.800 . 4.080 2.523 2.523 2.523 . 0 0 "[ ]" 1 281 1 27 LEU H 1 27 LEU HA 2.800 . 3.080 2.891 2.891 2.891 . 0 0 "[ ]" 1 282 1 27 LEU H 1 27 LEU HB2 3.900 . 4.290 2.307 2.307 2.307 . 0 0 "[ ]" 1 283 1 27 LEU H 1 27 LEU HB3 2.800 . 3.080 2.601 2.601 2.601 . 0 0 "[ ]" 1 284 1 27 LEU HA 1 27 LEU HB3 2.800 . 3.080 3.029 3.029 3.029 . 0 0 "[ ]" 1 285 1 27 LEU HA 1 28 MET H 3.900 . 4.290 3.555 3.555 3.555 . 0 0 "[ ]" 1 286 1 27 LEU HB2 1 28 MET H 3.900 . 4.290 3.827 3.827 3.827 . 0 0 "[ ]" 1 287 1 27 LEU HB3 1 28 MET H 3.900 . 4.290 2.717 2.717 2.717 . 0 0 "[ ]" 1 288 1 28 MET H 1 28 MET QB 2.800 . 4.080 2.053 2.053 2.053 . 0 0 "[ ]" 1 289 1 28 MET HA 1 29 PRO HD2 5.000 . 5.500 2.147 2.147 2.147 . 0 0 "[ ]" 1 290 1 28 MET HA 1 29 PRO HD3 5.000 . 5.500 2.230 2.230 2.230 . 0 0 "[ ]" 1 291 1 28 MET HA 1 29 PRO QG 5.000 . 6.500 3.848 3.848 3.848 . 0 0 "[ ]" 1 292 1 28 MET QB 1 29 PRO HD2 3.900 . 5.290 3.472 3.472 3.472 . 0 0 "[ ]" 1 293 1 28 MET QB 1 29 PRO HD3 3.900 . 5.290 4.200 4.200 4.200 . 0 0 "[ ]" 1 294 1 29 PRO HA 1 29 PRO HB3 2.800 . 3.080 2.313 2.313 2.313 . 0 0 "[ ]" 1 295 1 29 PRO HB2 1 30 GLN H 2.800 . 3.080 2.326 2.326 2.326 . 0 0 "[ ]" 1 296 1 29 PRO HB3 1 30 GLN H 2.800 . 3.080 3.384 3.384 3.384 0.304 1 0 "[ ]" 1 297 1 30 GLN H 1 30 GLN HA 2.800 . 3.080 2.891 2.891 2.891 . 0 0 "[ ]" 1 298 1 30 GLN H 1 30 GLN HB3 3.900 . 4.290 2.704 2.704 2.704 . 0 0 "[ ]" 1 299 1 31 LEU H 1 31 LEU HA 2.800 . 3.080 3.000 3.000 3.000 . 0 0 "[ ]" 1 300 1 31 LEU H 1 31 LEU QB 2.800 . 4.080 2.527 2.527 2.527 . 0 0 "[ ]" 1 stop_ save_
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