NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
656125 | 6x1k | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6x1k 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 81 _Distance_constraint_stats_list.Viol_count 379 _Distance_constraint_stats_list.Viol_total 468.781 _Distance_constraint_stats_list.Viol_max 0.389 _Distance_constraint_stats_list.Viol_rms 0.0606 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0145 _Distance_constraint_stats_list.Viol_average_violations_only 0.0618 _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 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 7 THR 0.069 0.016 4 0 "[ . 1 . 2]" 1 8 LEU 0.279 0.025 3 0 "[ . 1 . 2]" 1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2]" 1 10 VAL 0.308 0.028 6 0 "[ . 1 . 2]" 1 11 PHE 0.060 0.011 4 0 "[ . 1 . 2]" 1 12 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 13 ALA 7.088 0.357 6 0 "[ . 1 . 2]" 1 14 ALA 7.144 0.357 6 0 "[ . 1 . 2]" 1 15 GLY 0.111 0.019 19 0 "[ . 1 . 2]" 1 16 TRP 0.041 0.023 12 0 "[ . 1 . 2]" 1 17 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 18 THR 0.078 0.021 20 0 "[ . 1 . 2]" 1 19 ASP 0.000 0.000 . 0 "[ . 1 . 2]" 1 20 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]" 1 22 ILE 0.000 0.000 . 0 "[ . 1 . 2]" 1 23 GLU 0.111 0.019 19 0 "[ . 1 . 2]" 1 24 ILE 0.025 0.014 4 0 "[ . 1 . 2]" 1 25 THR 0.086 0.015 9 0 "[ . 1 . 2]" 1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 27 GLY 0.060 0.011 4 0 "[ . 1 . 2]" 1 28 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 29 THR 0.000 0.000 . 0 "[ . 1 . 2]" 1 30 TYR 0.086 0.017 10 0 "[ . 1 . 2]" 1 31 GLN 0.119 0.017 13 0 "[ . 1 . 2]" 1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 33 SER 0.006 0.002 16 0 "[ . 1 . 2]" 1 35 TYR 0.012 0.012 15 0 "[ . 1 . 2]" 1 36 ILE 0.017 0.012 15 0 "[ . 1 . 2]" 1 37 MET 0.000 0.000 . 0 "[ . 1 . 2]" 1 38 VAL 0.086 0.017 10 0 "[ . 1 . 2]" 1 39 LYS 0.084 0.014 15 0 "[ . 1 . 2]" 1 40 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 41 GLY 0.055 0.014 9 0 "[ . 1 . 2]" 1 42 TYR 0.000 0.000 . 0 "[ . 1 . 2]" 1 43 GLY 0.002 0.002 20 0 "[ . 1 . 2]" 1 44 TRP 0.025 0.014 4 0 "[ . 1 . 2]" 1 50 ASN 0.137 0.090 19 0 "[ . 1 . 2]" 1 51 ARG 0.002 0.002 20 0 "[ . 1 . 2]" 1 52 PHE 0.000 0.000 . 0 "[ . 1 . 2]" 1 53 GLU 0.055 0.014 9 0 "[ . 1 . 2]" 1 54 PHE 0.060 0.031 19 0 "[ . 1 . 2]" 1 55 GLY 0.084 0.014 15 0 "[ . 1 . 2]" 1 56 GLY 0.005 0.005 9 0 "[ . 1 . 2]" 1 57 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 58 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 59 GLN 0.000 0.000 . 0 "[ . 1 . 2]" 1 60 TYR 1.510 0.213 9 0 "[ . 1 . 2]" 1 62 VAL 0.242 0.042 7 0 "[ . 1 . 2]" 1 63 THR 4.019 0.224 20 0 "[ . 1 . 2]" 1 65 ASP 3.606 0.224 20 0 "[ . 1 . 2]" 1 66 LEU 1.681 0.213 9 0 "[ . 1 . 2]" 1 67 GLU 0.275 0.073 4 0 "[ . 1 . 2]" 1 69 TYR 0.026 0.012 12 0 "[ . 1 . 2]" 1 70 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 71 TRP 0.289 0.053 3 0 "[ . 1 . 2]" 1 72 ALA 0.005 0.005 9 0 "[ . 1 . 2]" 1 73 GLY 0.168 0.043 14 0 "[ . 1 . 2]" 1 74 ALA 0.060 0.031 19 0 "[ . 1 . 2]" 1 75 THR 0.000 0.000 . 0 "[ . 1 . 2]" 1 76 TYR 0.000 0.000 . 0 "[ . 1 . 2]" 1 77 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 78 THR 0.000 0.000 . 0 "[ . 1 . 2]" 1 79 ASP 0.325 0.090 19 0 "[ . 1 . 2]" 1 80 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 81 THR 0.188 0.031 19 0 "[ . 1 . 2]" 1 83 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 85 ALA 0.168 0.043 14 0 "[ . 1 . 2]" 1 86 ALA 0.133 0.027 14 0 "[ . 1 . 2]" 1 87 GLY 0.068 0.017 16 0 "[ . 1 . 2]" 1 88 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 89 GLY 0.247 0.053 3 0 "[ . 1 . 2]" 1 90 PHE 0.004 0.004 19 0 "[ . 1 . 2]" 1 91 ARG 0.275 0.073 4 0 "[ . 1 . 2]" 1 92 TYR 0.000 0.000 . 0 "[ . 1 . 2]" 1 94 VAL 0.022 0.022 10 0 "[ . 1 . 2]" 1 95 SER 0.022 0.022 10 0 "[ . 1 . 2]" 1 97 GLU 0.000 0.000 . 0 "[ . 1 . 2]" 1 98 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 99 LYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 100 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 101 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 102 VAL 7.612 0.389 15 0 "[ . 1 . 2]" 1 103 GLU 8.074 0.389 15 0 "[ . 1 . 2]" 1 104 TYR 0.000 0.000 . 0 "[ . 1 . 2]" 1 105 GLY 0.030 0.021 19 0 "[ . 1 . 2]" 1 106 TRP 0.133 0.027 14 0 "[ . 1 . 2]" 1 107 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 108 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 109 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 112 GLN 0.078 0.021 20 0 "[ . 1 . 2]" 1 113 PHE 0.030 0.021 19 0 "[ . 1 . 2]" 1 114 LEU 0.041 0.023 12 0 "[ . 1 . 2]" 1 115 GLN 0.466 0.053 4 0 "[ . 1 . 2]" 1 116 ALA 0.143 0.020 6 0 "[ . 1 . 2]" 1 117 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 118 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 119 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 120 TYR 0.308 0.028 6 0 "[ . 1 . 2]" 1 122 ILE 0.240 0.052 15 0 "[ . 1 . 2]" 1 123 GLN 0.094 0.052 15 0 "[ . 1 . 2]" 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 GLY H 1 7 THR H 1.800 . 3.500 2.226 2.113 2.414 . 0 0 "[ . 1 . 2]" 1 2 1 10 VAL H 1 11 PHE H 1.800 . 6.000 4.485 4.406 4.536 . 0 0 "[ . 1 . 2]" 1 3 1 13 ALA H 1 14 ALA H 1.800 . 3.500 3.850 3.842 3.857 0.357 6 0 "[ . 1 . 2]" 1 4 1 14 ALA H 1 15 GLY H 1.800 . 6.000 4.403 4.290 4.534 . 0 0 "[ . 1 . 2]" 1 5 1 17 ASN H 1 20 ASN H 1.800 . 5.000 4.428 3.997 4.800 . 0 0 "[ . 1 . 2]" 1 6 1 7 THR H 1 31 GLN H 1.800 . 3.500 3.449 3.252 3.516 0.016 4 0 "[ . 1 . 2]" 1 7 1 9 ASP H 1 29 THR H 1.800 . 3.500 2.834 2.541 3.136 . 0 0 "[ . 1 . 2]" 1 8 1 11 PHE H 1 27 GLY H 1.800 . 3.500 3.458 3.331 3.511 0.011 4 0 "[ . 1 . 2]" 1 9 1 13 ALA H 1 25 THR H 1.800 . 3.500 3.487 3.330 3.515 0.015 9 0 "[ . 1 . 2]" 1 10 1 15 GLY H 1 23 GLU H 1.800 . 3.500 3.450 3.194 3.519 0.019 19 0 "[ . 1 . 2]" 1 11 1 17 ASN H 1 21 THR H 1.800 . 3.500 2.899 2.353 3.255 . 0 0 "[ . 1 . 2]" 1 12 1 18 THR H 1 20 ASN H 1.800 . 5.000 4.343 4.134 4.469 . 0 0 "[ . 1 . 2]" 1 13 1 8 LEU H 1 31 GLN H 1.800 . 5.000 4.937 4.791 5.017 0.017 13 0 "[ . 1 . 2]" 1 14 1 19 ASP H 1 20 ASN H 1.800 . 3.500 2.745 2.653 2.812 . 0 0 "[ . 1 . 2]" 1 15 1 19 ASP H 1 21 THR H 1.800 . 5.000 3.847 3.380 4.395 . 0 0 "[ . 1 . 2]" 1 16 1 20 ASN H 1 21 THR H 1.800 . 3.500 2.654 2.477 2.949 . 0 0 "[ . 1 . 2]" 1 17 1 22 ILE H 1 23 GLU H 1.800 . 5.000 4.494 4.330 4.571 . 0 0 "[ . 1 . 2]" 1 18 1 24 ILE H 1 25 THR H 1.800 . 5.000 4.419 4.248 4.530 . 0 0 "[ . 1 . 2]" 1 19 1 32 LEU H 1 33 SER H 1.800 . 3.500 2.242 1.823 3.017 . 0 0 "[ . 1 . 2]" 1 20 1 24 ILE H 1 44 TRP H 1.800 . 3.500 3.323 2.956 3.514 0.014 4 0 "[ . 1 . 2]" 1 21 1 26 GLY H 1 42 TYR H 1.800 . 3.500 3.125 2.875 3.422 . 0 0 "[ . 1 . 2]" 1 22 1 28 ALA H 1 40 ALA H 1.800 . 5.000 3.629 2.958 4.222 . 0 0 "[ . 1 . 2]" 1 23 1 30 TYR H 1 38 VAL H 1.800 . 3.500 3.450 2.729 3.517 0.017 10 0 "[ . 1 . 2]" 1 24 1 33 SER H 1 36 ILE H 1.800 . 5.000 4.535 4.021 5.002 0.002 16 0 "[ . 1 . 2]" 1 25 1 35 TYR H 1 36 ILE H 1.800 . 3.500 2.941 1.788 3.495 0.012 15 0 "[ . 1 . 2]" 1 26 1 37 MET H 1 57 GLY H 1.800 . 3.500 3.043 2.699 3.429 . 0 0 "[ . 1 . 2]" 1 27 1 39 LYS H 1 55 GLY H 1.800 . 3.500 3.493 3.392 3.514 0.014 15 0 "[ . 1 . 2]" 1 28 1 41 GLY H 1 53 GLU H 1.800 . 3.500 3.442 3.264 3.514 0.014 9 0 "[ . 1 . 2]" 1 29 1 43 GLY H 1 51 ARG H 1.800 . 3.500 3.205 2.903 3.502 0.002 20 0 "[ . 1 . 2]" 1 30 1 56 GLY H 1 57 GLY H 1.800 . 5.000 4.400 4.366 4.432 . 0 0 "[ . 1 . 2]" 1 31 1 59 GLN H 1 60 TYR H 1.800 . 5.000 4.430 4.402 4.502 . 0 0 "[ . 1 . 2]" 1 32 1 62 VAL H 1 63 THR H 1.800 . 3.500 1.820 1.758 2.013 0.042 7 0 "[ . 1 . 2]" 1 33 1 60 TYR H 1 66 LEU H 1.800 . 6.000 6.074 5.968 6.213 0.213 9 0 "[ . 1 . 2]" 1 34 1 52 PHE H 1 76 TYR H 1.800 . 5.000 3.120 2.492 3.918 . 0 0 "[ . 1 . 2]" 1 35 1 54 PHE H 1 74 ALA H 1.800 . 3.500 3.408 2.984 3.531 0.031 19 0 "[ . 1 . 2]" 1 36 1 56 GLY H 1 72 ALA H 1.800 . 3.500 3.061 2.724 3.505 0.005 9 0 "[ . 1 . 2]" 1 37 1 58 LEU H 1 70 ALA H 1.800 . 3.500 2.475 2.190 2.903 . 0 0 "[ . 1 . 2]" 1 38 1 62 VAL H 1 66 LEU H 1.800 . 5.000 4.132 3.936 4.436 . 0 0 "[ . 1 . 2]" 1 39 1 63 THR H 1 65 ASP H 1.800 . 3.500 3.680 3.617 3.724 0.224 20 0 "[ . 1 . 2]" 1 40 1 50 ASN H 1 79 ASP H 1.800 . 5.000 4.981 4.697 5.090 0.090 19 0 "[ . 1 . 2]" 1 41 1 63 THR H 1 66 LEU H 1.800 . 3.500 3.306 3.083 3.586 0.086 3 0 "[ . 1 . 2]" 1 42 1 8 LEU H 1 122 ILE H 1.800 . 5.000 4.994 4.685 5.022 0.022 5 0 "[ . 1 . 2]" 1 43 1 10 VAL H 1 120 TYR H 1.800 . 3.500 3.505 3.288 3.528 0.028 6 0 "[ . 1 . 2]" 1 44 1 12 VAL H 1 118 LEU H 1.800 . 3.500 3.069 2.567 3.472 . 0 0 "[ . 1 . 2]" 1 45 1 14 ALA H 1 116 ALA H 1.800 . 3.500 3.495 3.405 3.520 0.020 6 0 "[ . 1 . 2]" 1 46 1 16 TRP H 1 114 LEU H 1.800 . 3.500 3.203 2.881 3.523 0.023 12 0 "[ . 1 . 2]" 1 47 1 18 THR H 1 112 GLN H 1.800 . 5.000 4.921 4.440 5.021 0.021 20 0 "[ . 1 . 2]" 1 48 1 8 LEU H 1 123 GLN H 1.800 . 5.000 4.748 4.297 5.025 0.025 3 0 "[ . 1 . 2]" 1 49 1 65 ASP H 1 66 LEU H 1.800 . 3.500 2.734 2.548 3.127 . 0 0 "[ . 1 . 2]" 1 50 1 78 THR H 1 79 ASP H 1.800 . 3.500 2.754 2.664 2.806 . 0 0 "[ . 1 . 2]" 1 51 1 67 GLU H 1 91 ARG H 1.800 . 3.500 3.467 3.118 3.573 0.073 4 0 "[ . 1 . 2]" 1 52 1 69 TYR H 1 89 GLY H 1.800 . 3.500 3.272 2.670 3.512 0.012 12 0 "[ . 1 . 2]" 1 53 1 71 TRP H 1 87 GLY H 1.800 . 3.500 3.463 3.246 3.517 0.017 16 0 "[ . 1 . 2]" 1 54 1 73 GLY H 1 85 ALA H 1.800 . 3.500 3.499 3.372 3.543 0.043 14 0 "[ . 1 . 2]" 1 55 1 75 THR H 1 83 VAL H 1.800 . 3.500 2.886 2.476 3.270 . 0 0 "[ . 1 . 2]" 1 56 1 77 ASN H 1 81 THR H 1.800 . 3.500 3.123 2.517 3.449 . 0 0 "[ . 1 . 2]" 1 57 1 79 ASP H 1 80 ASN H 1.800 . 3.500 2.875 2.660 3.026 . 0 0 "[ . 1 . 2]" 1 58 1 71 TRP H 1 89 GLY H 1.800 . 5.000 4.987 4.668 5.053 0.053 3 0 "[ . 1 . 2]" 1 59 1 79 ASP H 1 81 THR H 1.800 . 3.500 3.504 3.449 3.531 0.031 19 0 "[ . 1 . 2]" 1 60 1 80 ASN H 1 81 THR H 1.800 . 3.500 2.709 2.565 2.828 . 0 0 "[ . 1 . 2]" 1 61 1 86 ALA H 1 87 GLY H 1.800 . 5.000 4.336 4.148 4.443 . 0 0 "[ . 1 . 2]" 1 62 1 94 VAL H 1 95 SER H 1.800 . 3.500 2.177 1.778 2.939 0.022 10 0 "[ . 1 . 2]" 1 63 1 86 ALA H 1 106 TRP H 1.800 . 3.500 3.483 3.276 3.527 0.027 14 0 "[ . 1 . 2]" 1 64 1 88 ALA H 1 104 TYR H 1.800 . 3.500 3.059 2.737 3.369 . 0 0 "[ . 1 . 2]" 1 65 1 90 PHE H 1 102 VAL H 1.800 . 3.500 3.018 2.696 3.504 0.004 19 0 "[ . 1 . 2]" 1 66 1 92 TYR H 1 100 LEU H 1.800 . 5.000 4.103 3.570 4.457 . 0 0 "[ . 1 . 2]" 1 67 1 94 VAL H 1 98 VAL H 1.800 . 6.000 5.518 4.920 5.943 . 0 0 "[ . 1 . 2]" 1 68 1 95 SER H 1 98 VAL H 1.800 . 5.000 3.819 3.343 4.457 . 0 0 "[ . 1 . 2]" 1 69 1 97 GLU H 1 98 VAL H 1.800 . 3.500 2.020 1.830 2.370 . 0 0 "[ . 1 . 2]" 1 70 1 100 LEU H 1 101 VAL H 1.800 . 5.000 4.515 4.444 4.577 . 0 0 "[ . 1 . 2]" 1 71 1 102 VAL H 1 103 GLU H 1.800 . 3.500 3.880 3.873 3.889 0.389 15 0 "[ . 1 . 2]" 1 72 1 107 ASN H 1 108 ASN H 1.800 . 5.000 4.329 4.023 4.447 . 0 0 "[ . 1 . 2]" 1 73 1 108 ASN H 1 109 SER H 1.800 . 5.000 4.173 2.923 4.649 . 0 0 "[ . 1 . 2]" 1 74 1 99 LYS H 1 119 SER H 1.800 . 3.500 2.756 2.412 3.136 . 0 0 "[ . 1 . 2]" 1 75 1 101 VAL H 1 117 GLY H 1.800 . 3.500 3.257 3.065 3.467 . 0 0 "[ . 1 . 2]" 1 76 1 103 GLU H 1 115 GLN H 1.800 . 3.500 3.523 3.504 3.553 0.053 4 0 "[ . 1 . 2]" 1 77 1 105 GLY H 1 113 PHE H 1.800 . 3.500 3.297 2.887 3.521 0.021 19 0 "[ . 1 . 2]" 1 78 1 115 GLN H 1 116 ALA H 1.800 . 5.000 4.329 4.200 4.463 . 0 0 "[ . 1 . 2]" 1 79 1 117 GLY H 1 118 LEU H 1.800 . 5.000 4.343 4.293 4.473 . 0 0 "[ . 1 . 2]" 1 80 1 119 SER H 1 120 TYR H 1.800 . 5.000 4.488 4.424 4.563 . 0 0 "[ . 1 . 2]" 1 81 1 122 ILE H 1 123 GLN H 1.800 . 3.500 2.581 2.092 3.552 0.052 15 0 "[ . 1 . 2]" 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 144 _Distance_constraint_stats_list.Viol_count 545 _Distance_constraint_stats_list.Viol_total 150.640 _Distance_constraint_stats_list.Viol_max 0.150 _Distance_constraint_stats_list.Viol_rms 0.0090 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0026 _Distance_constraint_stats_list.Viol_average_violations_only 0.0138 _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 THR 0.137 0.016 12 0 "[ . 1 . 2]" 1 9 ASP 0.083 0.015 13 0 "[ . 1 . 2]" 1 10 VAL 0.064 0.029 12 0 "[ . 1 . 2]" 1 11 PHE 0.078 0.013 16 0 "[ . 1 . 2]" 1 12 VAL 0.926 0.073 6 0 "[ . 1 . 2]" 1 13 ALA 0.031 0.014 2 0 "[ . 1 . 2]" 1 14 ALA 0.073 0.013 17 0 "[ . 1 . 2]" 1 15 GLY 0.026 0.011 19 0 "[ . 1 . 2]" 1 16 TRP 0.397 0.038 17 0 "[ . 1 . 2]" 1 17 ASN 0.136 0.017 10 0 "[ . 1 . 2]" 1 21 THR 0.136 0.017 10 0 "[ . 1 . 2]" 1 23 GLU 0.026 0.011 19 0 "[ . 1 . 2]" 1 24 ILE 0.093 0.013 8 0 "[ . 1 . 2]" 1 25 THR 0.031 0.014 2 0 "[ . 1 . 2]" 1 26 GLY 0.088 0.018 16 0 "[ . 1 . 2]" 1 27 GLY 0.078 0.013 16 0 "[ . 1 . 2]" 1 28 ALA 0.141 0.019 9 0 "[ . 1 . 2]" 1 29 THR 0.083 0.015 13 0 "[ . 1 . 2]" 1 30 TYR 0.092 0.019 20 0 "[ . 1 . 2]" 1 31 GLN 0.137 0.016 12 0 "[ . 1 . 2]" 1 37 MET 0.130 0.023 3 0 "[ . 1 . 2]" 1 38 VAL 0.092 0.019 20 0 "[ . 1 . 2]" 1 39 LYS 0.029 0.009 12 0 "[ . 1 . 2]" 1 40 ALA 0.141 0.019 9 0 "[ . 1 . 2]" 1 41 GLY 0.099 0.014 1 0 "[ . 1 . 2]" 1 42 TYR 0.088 0.018 16 0 "[ . 1 . 2]" 1 43 GLY 0.121 0.017 19 0 "[ . 1 . 2]" 1 44 TRP 0.093 0.013 8 0 "[ . 1 . 2]" 1 51 ARG 0.121 0.017 19 0 "[ . 1 . 2]" 1 52 PHE 0.036 0.011 17 0 "[ . 1 . 2]" 1 53 GLU 0.099 0.014 1 0 "[ . 1 . 2]" 1 54 PHE 0.161 0.015 16 0 "[ . 1 . 2]" 1 55 GLY 0.029 0.009 12 0 "[ . 1 . 2]" 1 56 GLY 0.248 0.049 3 0 "[ . 1 . 2]" 1 57 GLY 0.130 0.023 3 0 "[ . 1 . 2]" 1 58 LEU 1.368 0.150 4 0 "[ . 1 . 2]" 1 67 GLU 0.766 0.072 8 0 "[ . 1 . 2]" 1 69 TYR 0.085 0.028 3 0 "[ . 1 . 2]" 1 70 ALA 1.368 0.150 4 0 "[ . 1 . 2]" 1 71 TRP 0.033 0.011 9 0 "[ . 1 . 2]" 1 72 ALA 0.248 0.049 3 0 "[ . 1 . 2]" 1 73 GLY 0.038 0.024 19 0 "[ . 1 . 2]" 1 74 ALA 0.161 0.015 16 0 "[ . 1 . 2]" 1 75 THR 0.087 0.029 14 0 "[ . 1 . 2]" 1 76 TYR 0.036 0.011 17 0 "[ . 1 . 2]" 1 77 ASN 0.428 0.051 17 0 "[ . 1 . 2]" 1 81 THR 0.428 0.051 17 0 "[ . 1 . 2]" 1 83 VAL 0.087 0.029 14 0 "[ . 1 . 2]" 1 85 ALA 0.038 0.024 19 0 "[ . 1 . 2]" 1 86 ALA 0.079 0.016 16 0 "[ . 1 . 2]" 1 87 GLY 0.033 0.011 9 0 "[ . 1 . 2]" 1 88 ALA 0.265 0.032 9 0 "[ . 1 . 2]" 1 89 GLY 0.085 0.028 3 0 "[ . 1 . 2]" 1 90 PHE 0.484 0.047 16 0 "[ . 1 . 2]" 1 91 ARG 0.766 0.072 8 0 "[ . 1 . 2]" 1 92 TYR 0.136 0.025 8 0 "[ . 1 . 2]" 1 99 LYS 0.340 0.036 17 0 "[ . 1 . 2]" 1 100 LEU 0.136 0.025 8 0 "[ . 1 . 2]" 1 101 VAL 0.041 0.012 11 0 "[ . 1 . 2]" 1 102 VAL 0.484 0.047 16 0 "[ . 1 . 2]" 1 103 GLU 0.068 0.031 3 0 "[ . 1 . 2]" 1 104 TYR 0.265 0.032 9 0 "[ . 1 . 2]" 1 105 GLY 0.127 0.017 19 0 "[ . 1 . 2]" 1 106 TRP 0.079 0.016 16 0 "[ . 1 . 2]" 1 113 PHE 0.127 0.017 19 0 "[ . 1 . 2]" 1 114 LEU 0.397 0.038 17 0 "[ . 1 . 2]" 1 115 GLN 0.068 0.031 3 0 "[ . 1 . 2]" 1 116 ALA 0.073 0.013 17 0 "[ . 1 . 2]" 1 117 GLY 0.041 0.012 11 0 "[ . 1 . 2]" 1 118 LEU 0.926 0.073 6 0 "[ . 1 . 2]" 1 119 SER 0.340 0.036 17 0 "[ . 1 . 2]" 1 120 TYR 0.064 0.029 12 0 "[ . 1 . 2]" 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 7 THR H 1 31 GLN O 1.800 . 2.500 2.493 2.284 2.516 0.016 12 0 "[ . 1 . 2]" 2 2 1 7 THR N 1 31 GLN O 1.800 . 3.500 3.363 3.110 3.436 . 0 0 "[ . 1 . 2]" 2 3 1 7 THR O 1 31 GLN H 1.800 . 2.500 2.334 1.912 2.509 0.009 16 0 "[ . 1 . 2]" 2 4 1 7 THR O 1 31 GLN N 1.800 . 3.500 3.260 2.868 3.440 . 0 0 "[ . 1 . 2]" 2 5 1 9 ASP H 1 29 THR O 1.800 . 2.500 2.430 2.142 2.512 0.012 13 0 "[ . 1 . 2]" 2 6 1 9 ASP N 1 29 THR O 1.800 . 3.500 3.309 3.029 3.477 . 0 0 "[ . 1 . 2]" 2 7 1 9 ASP O 1 29 THR H 1.800 . 2.500 2.142 1.785 2.289 0.015 13 0 "[ . 1 . 2]" 2 8 1 9 ASP O 1 29 THR N 1.800 . 3.500 3.033 2.749 3.163 . 0 0 "[ . 1 . 2]" 2 9 1 11 PHE H 1 27 GLY O 1.800 . 2.500 2.425 2.228 2.508 0.008 9 0 "[ . 1 . 2]" 2 10 1 11 PHE N 1 27 GLY O 1.800 . 3.500 3.393 3.207 3.482 . 0 0 "[ . 1 . 2]" 2 11 1 11 PHE O 1 27 GLY H 1.800 . 2.500 2.465 2.251 2.513 0.013 16 0 "[ . 1 . 2]" 2 12 1 11 PHE O 1 27 GLY N 1.800 . 3.500 3.423 3.218 3.486 . 0 0 "[ . 1 . 2]" 2 13 1 13 ALA H 1 25 THR O 1.800 . 2.500 1.978 1.796 2.253 0.004 18 0 "[ . 1 . 2]" 2 14 1 13 ALA N 1 25 THR O 1.800 . 3.500 2.828 2.663 3.142 . 0 0 "[ . 1 . 2]" 2 15 1 13 ALA O 1 25 THR H 1.800 . 2.500 2.220 1.793 2.514 0.014 2 0 "[ . 1 . 2]" 2 16 1 13 ALA O 1 25 THR N 1.800 . 3.500 2.975 2.617 3.262 . 0 0 "[ . 1 . 2]" 2 17 1 15 GLY O 1 23 GLU H 1.800 . 2.500 2.077 1.797 2.502 0.003 17 0 "[ . 1 . 2]" 2 18 1 15 GLY O 1 23 GLU N 1.800 . 3.500 2.981 2.673 3.457 . 0 0 "[ . 1 . 2]" 2 19 1 15 GLY H 1 23 GLU O 1.800 . 2.500 2.084 1.789 2.503 0.011 19 0 "[ . 1 . 2]" 2 20 1 15 GLY N 1 23 GLU O 1.800 . 3.500 2.984 2.568 3.465 . 0 0 "[ . 1 . 2]" 2 21 1 17 ASN H 1 21 THR O 1.800 . 2.500 2.126 1.937 2.335 . 0 0 "[ . 1 . 2]" 2 22 1 17 ASN N 1 21 THR O 1.800 . 3.500 3.051 2.813 3.267 . 0 0 "[ . 1 . 2]" 2 23 1 17 ASN O 1 21 THR H 1.800 . 2.500 2.506 2.489 2.517 0.017 10 0 "[ . 1 . 2]" 2 24 1 17 ASN O 1 21 THR N 1.800 . 3.500 3.408 3.352 3.465 . 0 0 "[ . 1 . 2]" 2 25 1 24 ILE H 1 44 TRP O 1.800 . 2.500 2.493 2.436 2.513 0.013 8 0 "[ . 1 . 2]" 2 26 1 24 ILE N 1 44 TRP O 1.800 . 3.500 3.420 3.310 3.483 . 0 0 "[ . 1 . 2]" 2 27 1 24 ILE O 1 44 TRP H 1.800 . 2.500 2.153 1.791 2.503 0.009 9 0 "[ . 1 . 2]" 2 28 1 24 ILE O 1 44 TRP N 1.800 . 3.500 3.052 2.678 3.354 . 0 0 "[ . 1 . 2]" 2 29 1 26 GLY H 1 42 TYR O 1.800 . 2.500 2.492 2.379 2.518 0.018 16 0 "[ . 1 . 2]" 2 30 1 26 GLY N 1 42 TYR O 1.800 . 3.500 3.408 3.301 3.476 . 0 0 "[ . 1 . 2]" 2 31 1 26 GLY O 1 42 TYR H 1.800 . 2.500 2.353 2.106 2.505 0.005 9 0 "[ . 1 . 2]" 2 32 1 26 GLY O 1 42 TYR N 1.800 . 3.500 3.282 3.018 3.463 . 0 0 "[ . 1 . 2]" 2 33 1 28 ALA H 1 40 ALA O 1.800 . 2.500 2.359 2.051 2.515 0.015 1 0 "[ . 1 . 2]" 2 34 1 28 ALA N 1 40 ALA O 1.800 . 3.500 3.253 2.935 3.452 . 0 0 "[ . 1 . 2]" 2 35 1 28 ALA O 1 40 ALA H 1.800 . 2.500 2.484 2.373 2.519 0.019 9 0 "[ . 1 . 2]" 2 36 1 28 ALA O 1 40 ALA N 1.800 . 3.500 3.405 3.284 3.494 . 0 0 "[ . 1 . 2]" 2 37 1 30 TYR H 1 38 VAL O 1.800 . 2.500 2.220 1.794 2.503 0.006 20 0 "[ . 1 . 2]" 2 38 1 30 TYR N 1 38 VAL O 1.800 . 3.500 3.112 2.725 3.439 . 0 0 "[ . 1 . 2]" 2 39 1 30 TYR O 1 38 VAL H 1.800 . 2.500 2.476 2.346 2.519 0.019 20 0 "[ . 1 . 2]" 2 40 1 30 TYR O 1 38 VAL N 1.800 . 3.500 3.425 3.175 3.484 . 0 0 "[ . 1 . 2]" 2 41 1 37 MET H 1 57 GLY O 1.800 . 2.500 2.500 2.440 2.523 0.023 3 0 "[ . 1 . 2]" 2 42 1 37 MET N 1 57 GLY O 1.800 . 3.500 3.458 3.360 3.483 . 0 0 "[ . 1 . 2]" 2 43 1 37 MET O 1 57 GLY H 1.800 . 2.500 2.300 1.910 2.502 0.002 9 0 "[ . 1 . 2]" 2 44 1 37 MET O 1 57 GLY N 1.800 . 3.500 3.150 2.805 3.377 . 0 0 "[ . 1 . 2]" 2 45 1 39 LYS H 1 55 GLY O 1.800 . 2.500 2.199 1.906 2.502 0.002 8 0 "[ . 1 . 2]" 2 46 1 39 LYS N 1 55 GLY O 1.800 . 3.500 3.136 2.847 3.456 . 0 0 "[ . 1 . 2]" 2 47 1 39 LYS O 1 55 GLY H 1.800 . 2.500 2.421 2.201 2.509 0.009 12 0 "[ . 1 . 2]" 2 48 1 39 LYS O 1 55 GLY N 1.800 . 3.500 3.365 3.077 3.485 . 0 0 "[ . 1 . 2]" 2 49 1 41 GLY H 1 53 GLU O 1.800 . 2.500 2.453 2.225 2.514 0.014 1 0 "[ . 1 . 2]" 2 50 1 41 GLY N 1 53 GLU O 1.800 . 3.500 3.397 3.168 3.465 . 0 0 "[ . 1 . 2]" 2 51 1 41 GLY O 1 53 GLU H 1.800 . 2.500 2.419 2.091 2.510 0.010 9 0 "[ . 1 . 2]" 2 52 1 41 GLY O 1 53 GLU N 1.800 . 3.500 3.305 3.029 3.482 . 0 0 "[ . 1 . 2]" 2 53 1 43 GLY H 1 51 ARG O 1.800 . 2.500 1.998 1.783 2.502 0.017 19 0 "[ . 1 . 2]" 2 54 1 43 GLY N 1 51 ARG O 1.800 . 3.500 2.891 2.639 3.386 . 0 0 "[ . 1 . 2]" 2 55 1 43 GLY O 1 51 ARG H 1.800 . 2.500 2.485 2.313 2.516 0.016 14 0 "[ . 1 . 2]" 2 56 1 43 GLY O 1 51 ARG N 1.800 . 3.500 3.317 3.100 3.440 . 0 0 "[ . 1 . 2]" 2 57 1 52 PHE H 1 76 TYR O 1.800 . 2.500 2.310 1.995 2.510 0.010 16 0 "[ . 1 . 2]" 2 58 1 52 PHE N 1 76 TYR O 1.800 . 3.500 3.131 2.648 3.462 . 0 0 "[ . 1 . 2]" 2 59 1 52 PHE O 1 76 TYR H 1.800 . 2.500 2.177 1.806 2.511 0.011 17 0 "[ . 1 . 2]" 2 60 1 52 PHE O 1 76 TYR N 1.800 . 3.500 3.061 2.725 3.378 . 0 0 "[ . 1 . 2]" 2 61 1 54 PHE H 1 74 ALA O 1.800 . 2.500 2.504 2.446 2.515 0.015 16 0 "[ . 1 . 2]" 2 62 1 54 PHE N 1 74 ALA O 1.800 . 3.500 3.425 3.371 3.484 . 0 0 "[ . 1 . 2]" 2 63 1 54 PHE O 1 74 ALA H 1.800 . 2.500 2.399 2.165 2.506 0.006 4 0 "[ . 1 . 2]" 2 64 1 54 PHE O 1 74 ALA N 1.800 . 3.500 3.306 3.077 3.445 . 0 0 "[ . 1 . 2]" 2 65 1 56 GLY H 1 72 ALA O 1.800 . 2.500 2.444 2.088 2.525 0.025 3 0 "[ . 1 . 2]" 2 66 1 56 GLY N 1 72 ALA O 1.800 . 3.500 3.366 2.982 3.469 . 0 0 "[ . 1 . 2]" 2 67 1 56 GLY O 1 72 ALA H 1.800 . 2.500 2.480 2.310 2.549 0.049 3 0 "[ . 1 . 2]" 2 68 1 56 GLY O 1 72 ALA N 1.800 . 3.500 3.388 3.238 3.457 . 0 0 "[ . 1 . 2]" 2 69 1 58 LEU H 1 70 ALA O 1.800 . 2.500 2.330 2.031 2.544 0.044 17 0 "[ . 1 . 2]" 2 70 1 58 LEU N 1 70 ALA O 1.800 . 3.500 2.966 2.588 3.398 . 0 0 "[ . 1 . 2]" 2 71 1 58 LEU O 1 70 ALA H 1.800 . 2.500 2.559 2.527 2.650 0.150 4 0 "[ . 1 . 2]" 2 72 1 58 LEU O 1 70 ALA N 1.800 . 3.500 3.442 3.343 3.531 0.031 9 0 "[ . 1 . 2]" 2 73 1 67 GLU H 1 91 ARG O 1.800 . 2.500 2.538 2.506 2.572 0.072 8 0 "[ . 1 . 2]" 2 74 1 67 GLU N 1 91 ARG O 1.800 . 3.500 3.467 3.418 3.509 0.009 19 0 "[ . 1 . 2]" 2 75 1 67 GLU O 1 91 ARG H 1.800 . 2.500 2.245 2.062 2.473 . 0 0 "[ . 1 . 2]" 2 76 1 67 GLU O 1 91 ARG N 1.800 . 3.500 3.099 2.912 3.317 . 0 0 "[ . 1 . 2]" 2 77 1 69 TYR H 1 89 GLY O 1.800 . 2.500 1.913 1.772 2.237 0.028 3 0 "[ . 1 . 2]" 2 78 1 69 TYR N 1 89 GLY O 1.800 . 3.500 2.852 2.655 3.215 . 0 0 "[ . 1 . 2]" 2 79 1 69 TYR O 1 89 GLY H 1.800 . 2.500 1.859 1.788 2.060 0.012 8 0 "[ . 1 . 2]" 2 80 1 69 TYR O 1 89 GLY N 1.800 . 3.500 2.763 2.588 2.987 . 0 0 "[ . 1 . 2]" 2 81 1 71 TRP H 1 87 GLY O 1.800 . 2.500 2.387 2.006 2.511 0.011 9 0 "[ . 1 . 2]" 2 82 1 71 TRP N 1 87 GLY O 1.800 . 3.500 3.325 2.835 3.482 . 0 0 "[ . 1 . 2]" 2 83 1 71 TRP O 1 87 GLY H 1.800 . 2.500 2.291 1.908 2.504 0.004 3 0 "[ . 1 . 2]" 2 84 1 71 TRP O 1 87 GLY N 1.800 . 3.500 3.235 2.876 3.451 . 0 0 "[ . 1 . 2]" 2 85 1 73 GLY H 1 85 ALA O 1.800 . 2.500 2.292 1.970 2.524 0.024 19 0 "[ . 1 . 2]" 2 86 1 73 GLY N 1 85 ALA O 1.800 . 3.500 3.245 2.913 3.463 . 0 0 "[ . 1 . 2]" 2 87 1 73 GLY O 1 85 ALA H 1.800 . 2.500 2.061 1.792 2.500 0.008 9 0 "[ . 1 . 2]" 2 88 1 73 GLY O 1 85 ALA N 1.800 . 3.500 2.962 2.670 3.454 . 0 0 "[ . 1 . 2]" 2 89 1 75 THR H 1 83 VAL O 1.800 . 2.500 2.296 1.915 2.512 0.012 16 0 "[ . 1 . 2]" 2 90 1 75 THR N 1 83 VAL O 1.800 . 3.500 3.209 2.850 3.480 . 0 0 "[ . 1 . 2]" 2 91 1 75 THR O 1 83 VAL H 1.800 . 2.500 2.445 2.088 2.529 0.029 14 0 "[ . 1 . 2]" 2 92 1 75 THR O 1 83 VAL N 1.800 . 3.500 3.232 2.665 3.459 . 0 0 "[ . 1 . 2]" 2 93 1 77 ASN H 1 81 THR O 1.800 . 2.500 1.982 1.792 2.522 0.022 14 0 "[ . 1 . 2]" 2 94 1 77 ASN N 1 81 THR O 1.800 . 3.500 2.917 2.703 3.425 . 0 0 "[ . 1 . 2]" 2 95 1 77 ASN O 1 81 THR H 1.800 . 2.500 2.519 2.503 2.551 0.051 17 0 "[ . 1 . 2]" 2 96 1 77 ASN O 1 81 THR N 1.800 . 3.500 3.387 3.327 3.451 . 0 0 "[ . 1 . 2]" 2 97 1 86 ALA H 1 106 TRP O 1.800 . 2.500 2.500 2.470 2.516 0.016 16 0 "[ . 1 . 2]" 2 98 1 86 ALA N 1 106 TRP O 1.800 . 3.500 3.406 3.280 3.483 . 0 0 "[ . 1 . 2]" 2 99 1 86 ALA O 1 106 TRP H 1.800 . 2.500 2.144 1.796 2.508 0.008 8 0 "[ . 1 . 2]" 2 100 1 86 ALA O 1 106 TRP N 1.800 . 3.500 3.007 2.704 3.389 . 0 0 "[ . 1 . 2]" 2 101 1 88 ALA H 1 104 TYR O 1.800 . 2.500 2.504 2.412 2.532 0.032 9 0 "[ . 1 . 2]" 2 102 1 88 ALA N 1 104 TYR O 1.800 . 3.500 3.361 3.154 3.426 . 0 0 "[ . 1 . 2]" 2 103 1 88 ALA O 1 104 TYR H 1.800 . 2.500 2.231 1.794 2.514 0.014 3 0 "[ . 1 . 2]" 2 104 1 88 ALA O 1 104 TYR N 1.800 . 3.500 3.154 2.726 3.455 . 0 0 "[ . 1 . 2]" 2 105 1 90 PHE H 1 102 VAL O 1.800 . 2.500 2.300 2.052 2.518 0.018 3 0 "[ . 1 . 2]" 2 106 1 90 PHE N 1 102 VAL O 1.800 . 3.500 3.169 2.921 3.432 . 0 0 "[ . 1 . 2]" 2 107 1 90 PHE O 1 102 VAL H 1.800 . 2.500 2.520 2.464 2.547 0.047 16 0 "[ . 1 . 2]" 2 108 1 90 PHE O 1 102 VAL N 1.800 . 3.500 3.439 3.364 3.482 . 0 0 "[ . 1 . 2]" 2 109 1 92 TYR H 1 100 LEU O 1.800 . 2.500 2.402 2.197 2.525 0.025 8 0 "[ . 1 . 2]" 2 110 1 92 TYR N 1 100 LEU O 1.800 . 3.500 3.283 3.124 3.488 . 0 0 "[ . 1 . 2]" 2 111 1 92 TYR O 1 100 LEU H 1.800 . 2.500 2.396 2.118 2.519 0.019 4 0 "[ . 1 . 2]" 2 112 1 92 TYR O 1 100 LEU N 1.800 . 3.500 3.251 3.042 3.455 . 0 0 "[ . 1 . 2]" 2 113 1 99 LYS H 1 119 SER O 1.800 . 2.500 2.514 2.484 2.536 0.036 17 0 "[ . 1 . 2]" 2 114 1 99 LYS N 1 119 SER O 1.800 . 3.500 3.409 3.307 3.494 . 0 0 "[ . 1 . 2]" 2 115 1 99 LYS O 1 119 SER H 1.800 . 2.500 2.366 2.082 2.522 0.022 12 0 "[ . 1 . 2]" 2 116 1 99 LYS O 1 119 SER N 1.800 . 3.500 3.241 3.012 3.445 . 0 0 "[ . 1 . 2]" 2 117 1 101 VAL H 1 117 GLY O 1.800 . 2.500 2.276 1.926 2.475 . 0 0 "[ . 1 . 2]" 2 118 1 101 VAL N 1 117 GLY O 1.800 . 3.500 3.170 2.860 3.387 . 0 0 "[ . 1 . 2]" 2 119 1 101 VAL O 1 117 GLY H 1.800 . 2.500 2.391 2.075 2.512 0.012 11 0 "[ . 1 . 2]" 2 120 1 101 VAL O 1 117 GLY N 1.800 . 3.500 3.330 3.012 3.484 . 0 0 "[ . 1 . 2]" 2 121 1 103 GLU H 1 115 GLN O 1.800 . 2.500 2.271 1.899 2.531 0.031 3 0 "[ . 1 . 2]" 2 122 1 103 GLU N 1 115 GLN O 1.800 . 3.500 3.148 2.719 3.447 . 0 0 "[ . 1 . 2]" 2 123 1 103 GLU O 1 115 GLN H 1.800 . 2.500 2.109 1.795 2.493 0.005 9 0 "[ . 1 . 2]" 2 124 1 103 GLU O 1 115 GLN N 1.800 . 3.500 2.939 2.565 3.383 . 0 0 "[ . 1 . 2]" 2 125 1 105 GLY H 1 113 PHE O 1.800 . 2.500 2.197 1.790 2.505 0.010 19 0 "[ . 1 . 2]" 2 126 1 105 GLY N 1 113 PHE O 1.800 . 3.500 2.970 2.581 3.291 . 0 0 "[ . 1 . 2]" 2 127 1 105 GLY O 1 113 PHE H 1.800 . 2.500 2.474 2.168 2.517 0.017 19 0 "[ . 1 . 2]" 2 128 1 105 GLY O 1 113 PHE N 1.800 . 3.500 3.403 3.140 3.485 . 0 0 "[ . 1 . 2]" 2 129 1 16 TRP O 1 114 LEU H 1.800 . 2.500 2.510 2.384 2.538 0.038 17 0 "[ . 1 . 2]" 2 130 1 16 TRP O 1 114 LEU N 1.800 . 3.500 3.419 3.275 3.490 . 0 0 "[ . 1 . 2]" 2 131 1 16 TRP H 1 114 LEU O 1.800 . 2.500 2.370 2.187 2.516 0.016 6 0 "[ . 1 . 2]" 2 132 1 16 TRP N 1 114 LEU O 1.800 . 3.500 3.214 3.013 3.384 . 0 0 "[ . 1 . 2]" 2 133 1 14 ALA O 1 116 ALA H 1.800 . 2.500 2.397 2.130 2.509 0.009 14 0 "[ . 1 . 2]" 2 134 1 14 ALA O 1 116 ALA N 1.800 . 3.500 3.348 3.109 3.469 . 0 0 "[ . 1 . 2]" 2 135 1 14 ALA H 1 116 ALA O 1.800 . 2.500 2.404 2.139 2.513 0.013 17 0 "[ . 1 . 2]" 2 136 1 14 ALA N 1 116 ALA O 1.800 . 3.500 3.300 3.010 3.472 . 0 0 "[ . 1 . 2]" 2 137 1 12 VAL O 1 118 LEU H 1.800 . 2.500 2.542 2.511 2.573 0.073 6 0 "[ . 1 . 2]" 2 138 1 12 VAL O 1 118 LEU N 1.800 . 3.500 3.321 3.250 3.386 . 0 0 "[ . 1 . 2]" 2 139 1 12 VAL H 1 118 LEU O 1.800 . 2.500 2.427 2.255 2.521 0.021 12 0 "[ . 1 . 2]" 2 140 1 12 VAL N 1 118 LEU O 1.800 . 3.500 3.253 3.078 3.394 . 0 0 "[ . 1 . 2]" 2 141 1 10 VAL O 1 120 TYR H 1.800 . 2.500 2.032 1.816 2.509 0.009 15 0 "[ . 1 . 2]" 2 142 1 10 VAL O 1 120 TYR N 1.800 . 3.500 2.905 2.641 3.249 . 0 0 "[ . 1 . 2]" 2 143 1 10 VAL H 1 120 TYR O 1.800 . 2.500 2.352 1.887 2.529 0.029 12 0 "[ . 1 . 2]" 2 144 1 10 VAL N 1 120 TYR O 1.800 . 3.500 3.235 2.774 3.473 . 0 0 "[ . 1 . 2]" 2 stop_ save_
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