NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
594727 | 2mua | 25204 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mua 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 176 _Distance_constraint_stats_list.Viol_count 53 _Distance_constraint_stats_list.Viol_total 6.957 _Distance_constraint_stats_list.Viol_max 0.800 _Distance_constraint_stats_list.Viol_rms 0.1168 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0395 _Distance_constraint_stats_list.Viol_average_violations_only 0.1313 _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 TYR 0.000 0.000 . 0 "[ ]" 1 2 LEU 0.000 0.000 . 0 "[ ]" 1 3 GLY 0.330 0.235 1 0 "[ ]" 1 4 ARG 0.839 0.782 1 1 [+] 1 5 SER 0.688 0.282 1 0 "[ ]" 1 6 GLY 0.552 0.297 1 0 "[ ]" 1 7 GLY 0.033 0.033 1 0 "[ ]" 1 8 ASP 0.268 0.108 1 0 "[ ]" 1 9 ILE 0.731 0.297 1 0 "[ ]" 1 10 ILE 1.152 0.800 1 1 [+] 1 11 LYS 0.168 0.078 1 0 "[ ]" 1 12 LYS 0.370 0.137 1 0 "[ ]" 1 13 MET 0.545 0.228 1 0 "[ ]" 1 14 GLN 0.277 0.091 1 0 "[ ]" 1 15 THR 1.639 0.657 1 1 [+] 1 16 LEU 0.737 0.657 1 1 [+] 1 17 TRP 0.508 0.183 1 0 "[ ]" 1 18 ASP 0.706 0.183 1 0 "[ ]" 1 19 GLU 0.383 0.097 1 0 "[ ]" 1 20 ILE 0.099 0.082 1 0 "[ ]" 1 21 MET 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 TYR HA 1 2 LEU H 2.800 . 2.800 2.102 2.102 2.102 . 0 0 "[ ]" 1 2 1 8 ASP H 1 8 ASP HA 2.800 . 2.800 2.908 2.908 2.908 0.108 1 0 "[ ]" 1 3 1 8 ASP HA 1 9 ILE H 3.500 2.800 3.500 3.600 3.600 3.600 0.100 1 0 "[ ]" 1 4 1 8 ASP HA 1 11 LYS H 5.000 3.500 5.000 3.528 3.528 3.528 . 0 0 "[ ]" 1 5 1 15 THR H 1 15 THR HA 3.500 2.800 3.500 2.973 2.973 2.973 . 0 0 "[ ]" 1 6 1 15 THR HA 1 16 LEU H 3.500 2.800 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 1 7 1 17 TRP HE3 1 18 ASP HA 5.000 3.500 5.000 4.430 4.430 4.430 . 0 0 "[ ]" 1 8 1 1 TYR HA 1 1 TYR QD 3.500 2.800 5.500 2.825 2.825 2.825 . 0 0 "[ ]" 1 9 1 17 TRP HA 1 17 TRP HD1 3.500 2.800 3.500 3.462 3.462 3.462 . 0 0 "[ ]" 1 10 1 14 GLN HA 1 17 TRP HE3 5.000 3.500 5.000 3.485 3.485 3.485 0.015 1 0 "[ ]" 1 11 1 17 TRP HA 1 17 TRP HE3 5.000 3.500 5.000 4.858 4.858 4.858 . 0 0 "[ ]" 1 12 1 2 LEU HA 1 3 GLY H 2.800 . 2.800 2.113 2.113 2.113 . 0 0 "[ ]" 1 13 1 11 LYS H 1 11 LYS HA 3.500 2.800 3.500 2.892 2.892 2.892 . 0 0 "[ ]" 1 14 1 3 GLY H 1 3 GLY HA2 3.500 2.800 3.500 2.565 2.565 2.565 0.235 1 0 "[ ]" 1 15 1 3 GLY H 1 3 GLY HA3 2.800 . 2.800 2.896 2.896 2.896 0.096 1 0 "[ ]" 1 16 1 10 ILE H 1 10 ILE HA 2.800 . 2.800 2.801 2.801 2.801 0.001 1 0 "[ ]" 1 17 1 9 ILE HA 1 10 ILE H 5.000 3.500 5.000 3.592 3.592 3.592 . 0 0 "[ ]" 1 18 1 7 GLY QA 1 10 ILE H 5.000 3.500 6.000 4.287 4.287 4.287 . 0 0 "[ ]" 1 19 1 9 ILE H 1 9 ILE HA 3.500 2.800 3.500 2.897 2.897 2.897 . 0 0 "[ ]" 1 20 1 6 GLY QA 1 9 ILE H 5.000 3.500 6.000 3.890 3.890 3.890 . 0 0 "[ ]" 1 21 1 21 MET H 1 21 MET HA 3.500 2.800 3.500 2.982 2.982 2.982 . 0 0 "[ ]" 1 22 1 13 MET HA 1 16 LEU H 3.500 2.800 3.500 3.527 3.527 3.527 0.027 1 0 "[ ]" 1 23 1 2 LEU H 1 2 LEU HA 2.800 . 2.800 2.307 2.307 2.307 . 0 0 "[ ]" 1 24 1 5 SER H 1 5 SER HA 2.800 . 2.800 2.951 2.951 2.951 0.151 1 0 "[ ]" 1 25 1 13 MET HA 1 14 GLN H 3.500 2.800 3.500 3.555 3.555 3.555 0.055 1 0 "[ ]" 1 26 1 10 ILE HA 1 13 MET H 5.000 3.500 5.000 3.556 3.556 3.556 . 0 0 "[ ]" 1 27 1 9 ILE HA 1 13 MET H 5.000 3.500 5.000 4.108 4.108 4.108 . 0 0 "[ ]" 1 28 1 10 ILE HA 1 14 GLN H 5.000 3.500 5.000 3.897 3.897 3.897 . 0 0 "[ ]" 1 29 1 9 ILE HA 1 12 LYS H 3.500 2.800 3.500 3.586 3.586 3.586 0.086 1 0 "[ ]" 1 30 1 18 ASP H 1 18 ASP HA 2.800 . 2.800 2.867 2.867 2.867 0.067 1 0 "[ ]" 1 31 1 13 MET H 1 13 MET HA 3.500 2.800 3.500 2.903 2.903 2.903 . 0 0 "[ ]" 1 32 1 4 ARG HA 1 5 SER H 2.800 . 2.800 2.426 2.426 2.426 . 0 0 "[ ]" 1 33 1 4 ARG H 1 4 ARG HA 2.800 . 2.800 2.325 2.325 2.325 . 0 0 "[ ]" 1 34 1 17 TRP HA 1 20 ILE H 3.500 2.800 3.500 3.517 3.517 3.517 0.017 1 0 "[ ]" 1 35 1 19 GLU HA 1 20 ILE H 3.500 2.800 3.500 3.582 3.582 3.582 0.082 1 0 "[ ]" 1 36 1 19 GLU H 1 19 GLU HA 3.500 2.800 3.500 2.897 2.897 2.897 . 0 0 "[ ]" 1 37 1 16 LEU HA 1 19 GLU H 5.000 3.500 5.000 4.617 4.617 4.617 . 0 0 "[ ]" 1 38 1 20 ILE H 1 20 ILE HA 3.500 2.800 3.500 2.924 2.924 2.924 . 0 0 "[ ]" 1 39 1 20 ILE HA 1 21 MET H 5.000 3.500 5.000 3.602 3.602 3.602 . 0 0 "[ ]" 1 40 1 6 GLY QA 1 7 GLY H 2.800 . 3.800 2.675 2.675 2.675 . 0 0 "[ ]" 1 41 1 12 LYS H 1 12 LYS HA 2.800 . 2.800 2.937 2.937 2.937 0.137 1 0 "[ ]" 1 42 1 14 GLN H 1 14 GLN HA 2.800 . 2.800 2.785 2.785 2.785 . 0 0 "[ ]" 1 43 1 16 LEU H 1 16 LEU HA 2.800 . 2.800 2.819 2.819 2.819 0.019 1 0 "[ ]" 1 44 1 17 TRP H 1 17 TRP HA 3.500 2.800 3.500 2.940 2.940 2.940 . 0 0 "[ ]" 1 45 1 17 TRP HA 1 18 ASP H 3.500 2.800 3.500 3.541 3.541 3.541 0.041 1 0 "[ ]" 1 46 1 11 LYS HA 1 12 LYS H 3.500 2.800 3.500 3.578 3.578 3.578 0.078 1 0 "[ ]" 1 47 1 7 GLY QA 1 8 ASP H 2.800 . 3.800 2.683 2.683 2.683 . 0 0 "[ ]" 1 48 1 12 LYS HA 1 13 MET H 3.500 2.800 3.500 3.556 3.556 3.556 0.056 1 0 "[ ]" 1 49 1 6 GLY QA 1 10 ILE H 5.000 3.500 6.000 4.305 4.305 4.305 . 0 0 "[ ]" 1 50 1 15 THR HB 1 18 ASP H 5.000 3.500 5.000 5.158 5.158 5.158 0.158 1 0 "[ ]" 1 51 1 14 GLN HA 1 18 ASP H 5.000 3.500 5.000 4.616 4.616 4.616 . 0 0 "[ ]" 1 52 1 5 SER H 1 5 SER QB 3.500 2.800 4.500 2.518 2.518 2.518 0.282 1 0 "[ ]" 1 53 1 11 LYS HA 1 14 GLN H 5.000 3.500 5.000 3.995 3.995 3.995 . 0 0 "[ ]" 1 54 1 15 THR HB 1 16 LEU H 5.000 3.500 5.000 4.366 4.366 4.366 . 0 0 "[ ]" 1 55 1 15 THR HB 1 19 GLU H 5.000 3.500 5.000 5.068 5.068 5.068 0.068 1 0 "[ ]" 1 56 1 15 THR H 1 15 THR HB 2.800 . 2.800 2.791 2.791 2.791 . 0 0 "[ ]" 1 57 1 12 LYS HA 1 16 LEU H 5.000 3.500 5.000 4.062 4.062 4.062 . 0 0 "[ ]" 1 58 1 17 TRP H 1 17 TRP QB 2.800 . 3.800 3.165 3.165 3.165 . 0 0 "[ ]" 1 59 1 17 TRP QB 1 18 ASP H 5.000 3.500 6.000 3.317 3.317 3.317 0.183 1 0 "[ ]" 1 60 1 18 ASP HB2 1 19 GLU H 5.000 3.500 5.000 3.770 3.770 3.770 . 0 0 "[ ]" 1 61 1 17 TRP QB 1 17 TRP HE3 2.800 . 3.800 2.364 2.364 2.364 . 0 0 "[ ]" 1 62 1 17 TRP QB 1 17 TRP HD1 2.800 . 3.800 2.889 2.889 2.889 . 0 0 "[ ]" 1 63 1 1 TYR QB 1 1 TYR QD 2.800 . 5.800 2.210 2.210 2.210 . 0 0 "[ ]" 1 64 1 1 TYR QB 1 1 TYR QE 5.000 3.500 8.000 3.993 3.993 3.993 . 0 0 "[ ]" 1 65 1 1 TYR QB 1 2 LEU H 3.500 2.800 4.500 3.407 3.407 3.407 . 0 0 "[ ]" 1 66 1 13 MET H 1 13 MET HG2 3.500 2.800 3.500 3.547 3.547 3.547 0.047 1 0 "[ ]" 1 67 1 18 ASP H 1 18 ASP HB2 2.800 . 2.800 2.692 2.692 2.692 . 0 0 "[ ]" 1 68 1 4 ARG QD 1 4 ARG QH1 3.500 2.800 5.500 2.018 2.018 2.018 0.782 1 1 [+] 1 69 1 18 ASP H 1 18 ASP HB3 3.500 2.800 3.500 2.912 2.912 2.912 . 0 0 "[ ]" 1 70 1 18 ASP HB3 1 19 GLU H 2.800 . 2.800 2.456 2.456 2.456 . 0 0 "[ ]" 1 71 1 19 GLU H 1 19 GLU HG2 3.500 2.800 3.500 3.586 3.586 3.586 0.086 1 0 "[ ]" 1 72 1 19 GLU H 1 19 GLU HG3 3.500 2.800 3.500 2.703 2.703 2.703 0.097 1 0 "[ ]" 1 73 1 19 GLU H 1 19 GLU HB2 2.800 . 2.800 2.432 2.432 2.432 . 0 0 "[ ]" 1 74 1 13 MET H 1 13 MET HG3 3.500 2.800 3.500 2.741 2.741 2.741 0.059 1 0 "[ ]" 1 75 1 14 GLN H 1 14 GLN HG2 3.500 2.800 3.500 2.782 2.782 2.782 0.018 1 0 "[ ]" 1 76 1 14 GLN H 1 14 GLN HG3 5.000 3.500 5.000 3.885 3.885 3.885 . 0 0 "[ ]" 1 77 1 14 GLN H 1 14 GLN HB3 5.000 3.500 5.000 3.565 3.565 3.565 . 0 0 "[ ]" 1 78 1 14 GLN H 1 14 GLN HB2 2.800 . 2.800 2.315 2.315 2.315 . 0 0 "[ ]" 1 79 1 13 MET H 1 13 MET QB 3.500 2.800 4.500 2.572 2.572 2.572 0.228 1 0 "[ ]" 1 80 1 19 GLU HB3 1 20 ILE H 5.000 3.500 5.000 3.636 3.636 3.636 . 0 0 "[ ]" 1 81 1 19 GLU H 1 19 GLU HB3 5.000 3.500 5.000 3.615 3.615 3.615 . 0 0 "[ ]" 1 82 1 14 GLN HB2 1 15 THR H 2.800 . 2.800 2.639 2.639 2.639 . 0 0 "[ ]" 1 83 1 14 GLN HB3 1 15 THR H 2.800 . 2.800 2.891 2.891 2.891 0.091 1 0 "[ ]" 1 84 1 12 LYS QB 1 13 MET H 2.800 . 3.800 2.937 2.937 2.937 . 0 0 "[ ]" 1 85 1 12 LYS H 1 12 LYS QB 2.800 . 3.800 2.456 2.456 2.456 . 0 0 "[ ]" 1 86 1 19 GLU HB2 1 20 ILE H 3.500 2.800 3.500 2.947 2.947 2.947 . 0 0 "[ ]" 1 87 1 9 ILE H 1 9 ILE HB 2.800 . 2.800 2.304 2.304 2.304 . 0 0 "[ ]" 1 88 1 9 ILE HB 1 10 ILE H 2.800 . 2.800 2.767 2.767 2.767 . 0 0 "[ ]" 1 89 1 11 LYS H 1 11 LYS QB 2.800 . 3.800 2.487 2.487 2.487 . 0 0 "[ ]" 1 90 1 4 ARG H 1 4 ARG HB3 3.500 2.800 3.500 2.997 2.997 2.997 . 0 0 "[ ]" 1 91 1 16 LEU QB 1 17 TRP H 2.800 . 3.800 2.339 2.339 2.339 . 0 0 "[ ]" 1 92 1 16 LEU QB 1 18 ASP H 5.000 3.500 6.000 4.453 4.453 4.453 . 0 0 "[ ]" 1 93 1 20 ILE H 1 20 ILE HG12 5.000 3.500 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 1 94 1 21 MET H 1 21 MET HB2 2.800 . 2.800 2.446 2.446 2.446 . 0 0 "[ ]" 1 95 1 21 MET H 1 21 MET HG3 3.500 2.800 3.500 3.198 3.198 3.198 . 0 0 "[ ]" 1 96 1 21 MET H 1 21 MET HG2 5.000 3.500 5.000 4.170 4.170 4.170 . 0 0 "[ ]" 1 97 1 4 ARG H 1 4 ARG QG 5.000 3.500 6.000 3.443 3.443 3.443 0.057 1 0 "[ ]" 1 98 1 9 ILE H 1 9 ILE HG12 2.800 . 2.800 2.688 2.688 2.688 . 0 0 "[ ]" 1 99 1 2 LEU H 1 2 LEU QB 2.800 . 3.800 3.055 3.055 3.055 . 0 0 "[ ]" 1 100 1 16 LEU H 1 16 LEU QB 2.800 . 3.800 2.215 2.215 2.215 . 0 0 "[ ]" 1 101 1 16 LEU H 1 16 LEU HG 3.500 2.800 3.500 3.230 3.230 3.230 . 0 0 "[ ]" 1 102 1 20 ILE H 1 20 ILE HB 2.800 . 2.800 2.485 2.485 2.485 . 0 0 "[ ]" 1 103 1 4 ARG HB3 1 5 SER H 5.000 3.500 5.000 4.602 4.602 4.602 . 0 0 "[ ]" 1 104 1 21 MET H 1 21 MET HB3 5.000 3.500 5.000 3.625 3.625 3.625 . 0 0 "[ ]" 1 105 1 10 ILE H 1 10 ILE HG12 5.000 3.500 5.000 4.042 4.042 4.042 . 0 0 "[ ]" 1 106 1 16 LEU QB 1 17 TRP HZ2 5.000 3.500 6.000 5.351 5.351 5.351 . 0 0 "[ ]" 1 107 1 16 LEU QB 1 17 TRP HD1 2.800 . 3.800 2.629 2.629 2.629 . 0 0 "[ ]" 1 108 1 10 ILE H 1 10 ILE MD 3.500 2.800 4.500 2.000 2.000 2.000 0.800 1 1 [+] 1 109 1 10 ILE H 1 10 ILE MG 3.500 2.800 4.500 3.876 3.876 3.876 . 0 0 "[ ]" 1 110 1 9 ILE MG 1 10 ILE H 3.500 2.800 4.500 2.817 2.817 2.817 . 0 0 "[ ]" 1 111 1 9 ILE H 1 9 ILE MD 5.000 3.500 6.000 4.040 4.040 4.040 . 0 0 "[ ]" 1 112 1 9 ILE H 1 9 ILE MG 5.000 3.500 6.000 3.796 3.796 3.796 . 0 0 "[ ]" 1 113 1 16 LEU H 1 16 LEU MD2 5.000 3.500 6.000 4.253 4.253 4.253 . 0 0 "[ ]" 1 114 1 16 LEU H 1 16 LEU MD1 5.000 3.500 6.000 3.784 3.784 3.784 . 0 0 "[ ]" 1 115 1 20 ILE H 1 20 ILE MD 3.500 2.800 4.500 3.726 3.726 3.726 . 0 0 "[ ]" 1 116 1 20 ILE H 1 20 ILE MG 3.500 2.800 4.500 3.881 3.881 3.881 . 0 0 "[ ]" 1 117 1 20 ILE MG 1 21 MET H 3.500 2.800 4.500 3.185 3.185 3.185 . 0 0 "[ ]" 1 118 1 20 ILE H 1 20 ILE HG13 2.800 . 2.800 2.533 2.533 2.533 . 0 0 "[ ]" 1 119 1 15 THR H 1 15 THR MG 3.500 2.800 4.500 2.223 2.223 2.223 0.577 1 1 [+] 1 120 1 15 THR MG 1 16 LEU H 5.000 3.500 6.000 2.843 2.843 2.843 0.657 1 1 [+] 1 121 1 9 ILE H 1 9 ILE HG13 5.000 3.500 5.000 3.622 3.622 3.622 . 0 0 "[ ]" 1 122 1 10 ILE H 1 10 ILE HG13 3.500 2.800 3.500 3.511 3.511 3.511 0.011 1 0 "[ ]" 1 123 1 2 LEU H 1 2 LEU MD2 5.000 3.500 6.000 3.968 3.968 3.968 . 0 0 "[ ]" 1 124 1 2 LEU H 1 2 LEU MD1 5.000 3.500 6.000 4.769 4.769 4.769 . 0 0 "[ ]" 1 125 1 16 LEU QB 1 17 TRP HE1 5.000 3.500 6.000 3.698 3.698 3.698 . 0 0 "[ ]" 1 126 1 17 TRP H 1 17 TRP HD1 2.800 . 2.800 2.829 2.829 2.829 0.029 1 0 "[ ]" 1 127 1 17 TRP HD1 1 18 ASP H 5.000 3.500 5.000 5.173 5.173 5.173 0.173 1 0 "[ ]" 1 128 1 17 TRP H 1 17 TRP HE3 5.000 3.500 5.000 3.946 3.946 3.946 . 0 0 "[ ]" 1 129 1 17 TRP HE3 1 18 ASP H 3.500 2.800 3.500 3.536 3.536 3.536 0.036 1 0 "[ ]" 1 130 1 3 GLY H 1 4 ARG H 3.500 2.800 3.500 3.076 3.076 3.076 . 0 0 "[ ]" 1 131 1 2 LEU H 1 3 GLY H 3.500 2.800 3.500 3.227 3.227 3.227 . 0 0 "[ ]" 1 132 1 11 LYS H 1 12 LYS H 2.800 . 2.800 2.813 2.813 2.813 0.013 1 0 "[ ]" 1 133 1 9 ILE H 1 10 ILE H 2.800 . 2.800 3.020 3.020 3.020 0.220 1 0 "[ ]" 1 134 1 8 ASP H 1 10 ILE H 5.000 3.500 5.000 4.952 4.952 4.952 . 0 0 "[ ]" 1 135 1 8 ASP H 1 9 ILE H 2.800 . 2.800 2.828 2.828 2.828 0.028 1 0 "[ ]" 1 136 1 7 GLY H 1 8 ASP H 2.800 . 2.800 2.833 2.833 2.833 0.033 1 0 "[ ]" 1 137 1 7 GLY H 1 9 ILE H 5.000 3.500 5.000 4.349 4.349 4.349 . 0 0 "[ ]" 1 138 1 12 LYS H 1 13 MET H 2.800 . 2.800 2.693 2.693 2.693 . 0 0 "[ ]" 1 139 1 14 GLN H 1 15 THR H 3.500 2.800 3.500 3.152 3.152 3.152 . 0 0 "[ ]" 1 140 1 16 LEU H 1 17 TRP H 3.500 2.800 3.500 2.908 2.908 2.908 . 0 0 "[ ]" 1 141 1 16 LEU H 1 18 ASP H 5.000 3.500 5.000 3.934 3.934 3.934 . 0 0 "[ ]" 1 142 1 18 ASP H 1 19 GLU H 3.500 2.800 3.500 2.917 2.917 2.917 . 0 0 "[ ]" 1 143 1 4 ARG H 1 5 SER H 3.500 2.800 3.500 3.206 3.206 3.206 . 0 0 "[ ]" 1 144 1 19 GLU H 1 20 ILE H 3.500 2.800 3.500 2.857 2.857 2.857 . 0 0 "[ ]" 1 145 1 5 SER H 1 6 GLY H 3.500 2.800 3.500 2.793 2.793 2.793 0.007 1 0 "[ ]" 1 146 1 13 MET H 1 14 GLN H 3.500 2.800 3.500 2.785 2.785 2.785 0.015 1 0 "[ ]" 1 147 1 17 TRP H 1 18 ASP H 2.800 . 2.800 2.650 2.650 2.650 . 0 0 "[ ]" 1 148 1 18 ASP H 1 20 ILE H 5.000 3.500 5.000 4.311 4.311 4.311 . 0 0 "[ ]" 1 149 1 17 TRP H 1 19 GLU H 5.000 3.500 5.000 4.729 4.729 4.729 . 0 0 "[ ]" 1 150 1 11 LYS H 1 13 MET H 5.000 3.500 5.000 4.263 4.263 4.263 . 0 0 "[ ]" 1 151 1 15 THR HA 1 15 THR HB 2.800 . 2.800 2.314 2.314 2.314 . 0 0 "[ ]" 1 152 1 18 ASP HA 1 18 ASP HB2 2.800 . 2.800 2.479 2.479 2.479 . 0 0 "[ ]" 1 153 1 14 GLN HA 1 17 TRP QB 5.000 3.500 6.000 5.239 5.239 5.239 . 0 0 "[ ]" 1 154 1 15 THR HB 1 18 ASP HB2 5.000 3.500 5.000 4.556 4.556 4.556 . 0 0 "[ ]" 1 155 1 15 THR HB 1 18 ASP HB3 5.000 3.500 5.000 3.814 3.814 3.814 . 0 0 "[ ]" 1 156 1 18 ASP HA 1 18 ASP HB3 3.500 2.800 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 1 157 1 8 ASP HA 1 11 LYS QB 2.800 . 3.800 2.556 2.556 2.556 . 0 0 "[ ]" 1 158 1 11 LYS HA 1 14 GLN HB2 2.800 . 2.800 2.813 2.813 2.813 0.013 1 0 "[ ]" 1 159 1 11 LYS HA 1 14 GLN HB3 5.000 3.500 5.000 4.199 4.199 4.199 . 0 0 "[ ]" 1 160 1 10 ILE HA 1 13 MET QB 3.500 2.800 4.500 2.743 2.743 2.743 0.057 1 0 "[ ]" 1 161 1 6 GLY QA 1 9 ILE HB 5.000 3.500 6.000 3.203 3.203 3.203 0.297 1 0 "[ ]" 1 162 1 7 GLY QA 1 10 ILE HB 5.000 3.500 6.000 3.660 3.660 3.660 . 0 0 "[ ]" 1 163 1 15 THR HA 1 15 THR MG 2.800 . 3.800 3.271 3.271 3.271 . 0 0 "[ ]" 1 164 1 12 LYS HA 1 15 THR H 5.000 3.500 5.000 3.626 3.626 3.626 . 0 0 "[ ]" 1 165 1 14 GLN HA 1 17 TRP H 5.000 3.500 5.000 4.611 4.611 4.611 . 0 0 "[ ]" 1 166 1 7 GLY QA 1 11 LYS H 5.000 3.500 6.000 4.441 4.441 4.441 . 0 0 "[ ]" 1 167 1 11 LYS HA 1 15 THR H 5.000 3.500 5.000 4.479 4.479 4.479 . 0 0 "[ ]" 1 168 1 13 MET HA 1 17 TRP H 5.000 3.500 5.000 4.393 4.393 4.393 . 0 0 "[ ]" 1 169 1 15 THR HA 1 19 GLU H 3.500 2.800 3.500 3.280 3.280 3.280 . 0 0 "[ ]" 1 170 1 16 LEU HA 1 20 ILE H 5.000 3.500 5.000 4.654 4.654 4.654 . 0 0 "[ ]" 1 171 1 14 GLN HA 1 16 LEU H 5.000 3.500 5.000 4.619 4.619 4.619 . 0 0 "[ ]" 1 172 1 10 ILE HA 1 11 LYS H 3.500 2.800 3.500 3.563 3.563 3.563 0.063 1 0 "[ ]" 1 173 1 14 GLN HA 1 15 THR H 3.500 2.800 3.500 3.569 3.569 3.569 0.069 1 0 "[ ]" 1 174 1 16 LEU HA 1 17 TRP H 3.500 2.800 3.500 3.514 3.514 3.514 0.014 1 0 "[ ]" 1 175 1 18 ASP HA 1 19 GLU H 3.500 2.800 3.500 3.549 3.549 3.549 0.049 1 0 "[ ]" 1 176 1 5 SER QB 1 6 GLY H 3.500 2.800 4.500 2.553 2.553 2.553 0.247 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 11 _Distance_constraint_stats_list.Viol_count 3 _Distance_constraint_stats_list.Viol_total 0.120 _Distance_constraint_stats_list.Viol_max 0.087 _Distance_constraint_stats_list.Viol_rms 0.0269 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0109 _Distance_constraint_stats_list.Viol_average_violations_only 0.0400 _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 SER 0.000 0.000 . 0 "[ ]" 1 7 GLY 0.000 0.000 . 0 "[ ]" 1 8 ASP 0.000 0.000 . 0 "[ ]" 1 9 ILE 0.000 0.000 . 0 "[ ]" 1 10 ILE 0.000 0.000 . 0 "[ ]" 1 11 LYS 0.015 0.015 1 0 "[ ]" 1 12 LYS 0.000 0.000 . 0 "[ ]" 1 13 MET 0.087 0.087 1 0 "[ ]" 1 14 GLN 0.000 0.000 . 0 "[ ]" 1 15 THR 0.015 0.015 1 0 "[ ]" 1 16 LEU 0.018 0.018 1 0 "[ ]" 1 17 TRP 0.087 0.087 1 0 "[ ]" 1 18 ASP 0.000 0.000 . 0 "[ ]" 1 19 GLU 0.000 0.000 . 0 "[ ]" 1 20 ILE 0.018 0.018 1 0 "[ ]" 1 21 MET 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 17 TRP O 1 21 MET H . . 2.500 2.403 2.403 2.403 . 0 0 "[ ]" 2 2 1 16 LEU O 1 20 ILE H . . 2.500 2.518 2.518 2.518 0.018 1 0 "[ ]" 2 3 1 5 SER O 1 9 ILE H . . 2.500 2.344 2.344 2.344 . 0 0 "[ ]" 2 4 1 7 GLY O 1 11 LYS H . . 2.500 2.497 2.497 2.497 . 0 0 "[ ]" 2 5 1 8 ASP O 1 12 LYS H . . 2.500 2.155 2.155 2.155 . 0 0 "[ ]" 2 6 1 15 THR O 1 19 GLU H . . 2.500 2.136 2.136 2.136 . 0 0 "[ ]" 2 7 1 11 LYS O 1 15 THR H . . 2.500 2.515 2.515 2.515 0.015 1 0 "[ ]" 2 8 1 14 GLN O 1 18 ASP H . . 2.500 2.349 2.349 2.349 . 0 0 "[ ]" 2 9 1 12 LYS O 1 16 LEU H . . 2.500 2.144 2.144 2.144 . 0 0 "[ ]" 2 10 1 10 ILE O 1 14 GLN H . . 2.500 2.184 2.184 2.184 . 0 0 "[ ]" 2 11 1 13 MET O 1 17 TRP H . . 2.500 2.587 2.587 2.587 0.087 1 0 "[ ]" 2 stop_ save_
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