NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
470038 | 2ajj | 6757 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ajj 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 244 _Distance_constraint_stats_list.Viol_count 1254 _Distance_constraint_stats_list.Viol_total 7748.998 _Distance_constraint_stats_list.Viol_max 0.605 _Distance_constraint_stats_list.Viol_rms 0.0973 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0330 _Distance_constraint_stats_list.Viol_average_violations_only 0.1993 _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 . 3 ]" 1 2 GLY 5.333 0.344 2 0 "[ . 1 . 2 . 3 ]" 1 3 ASN 6.714 0.344 2 0 "[ . 1 . 2 . 3 ]" 1 4 TYR 3.896 0.278 13 0 "[ . 1 . 2 . 3 ]" 1 5 VAL 7.686 0.228 13 0 "[ . 1 . 2 . 3 ]" 1 6 LEU 7.141 0.372 16 0 "[ . 1 . 2 . 3 ]" 1 7 ASP 10.346 0.321 19 0 "[ . 1 . 2 . 3 ]" 1 8 LEU 24.460 0.321 19 0 "[ . 1 . 2 . 3 ]" 1 9 ILE 28.999 0.424 22 0 "[ . 1 . 2 . 3 ]" 1 10 TYR 38.203 0.424 22 0 "[ . 1 . 2 . 3 ]" 1 11 SER 11.885 0.234 2 0 "[ . 1 . 2 . 3 ]" 1 12 LEU 21.880 0.456 15 0 "[ . 1 . 2 . 3 ]" 1 13 HIS 31.685 0.555 17 3 "[ *- 1 . + 2 . 3 ]" 1 14 LYS 17.685 0.452 10 0 "[ . 1 . 2 . 3 ]" 1 15 GLN 34.060 0.461 1 0 "[ . 1 . 2 . 3 ]" 1 16 ILE 33.024 0.555 17 3 "[ *- 1 . + 2 . 3 ]" 1 17 ASN 23.658 0.461 19 0 "[ . 1 . 2 . 3 ]" 1 18 ARG 6.349 0.381 27 0 "[ . 1 . 2 . 3 ]" 1 19 GLY 0.595 0.080 7 0 "[ . 1 . 2 . 3 ]" 1 20 LEU 21.915 0.478 15 0 "[ . 1 . 2 . 3 ]" 1 21 LYS 34.655 0.605 13 2 "[ . -1 + . 2 . 3 ]" 1 22 LYS 37.706 0.605 13 2 "[ . -1 + . 2 . 3 ]" 1 23 ILE 32.743 0.468 1 0 "[ . 1 . 2 . 3 ]" 1 24 VAL 28.066 0.468 1 0 "[ . 1 . 2 . 3 ]" 1 25 LEU 24.819 0.459 20 0 "[ . 1 . 2 . 3 ]" 1 26 GLY 5.727 0.396 31 0 "[ . 1 . 2 . 3 ]" 1 27 TRP 0.702 0.117 23 0 "[ . 1 . 2 . 3 ]" 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 3.500 . 3.900 2.757 2.214 3.607 . 0 0 "[ . 1 . 2 . 3 ]" 1 2 1 1 SER QB 1 2 GLY H 3.500 . 4.900 2.868 2.022 3.966 . 0 0 "[ . 1 . 2 . 3 ]" 1 3 1 2 GLY H 1 3 ASN H 3.500 . 3.900 3.297 2.447 4.106 0.206 21 0 "[ . 1 . 2 . 3 ]" 1 4 1 2 GLY QA 1 3 ASN H 3.500 2.500 4.800 2.371 2.156 2.787 0.344 2 0 "[ . 1 . 2 . 3 ]" 1 5 1 3 ASN HA 1 4 TYR H 3.500 . 3.900 2.887 2.336 3.597 . 0 0 "[ . 1 . 2 . 3 ]" 1 6 1 3 ASN HB2 1 4 TYR H 3.500 . 3.900 3.489 1.923 4.111 0.211 18 0 "[ . 1 . 2 . 3 ]" 1 7 1 3 ASN HB3 1 4 TYR H 3.500 . 3.900 2.933 2.028 4.178 0.278 13 0 "[ . 1 . 2 . 3 ]" 1 8 1 4 TYR H 1 5 VAL H 2.800 . 3.100 2.433 1.923 3.154 0.054 19 0 "[ . 1 . 2 . 3 ]" 1 9 1 4 TYR H 1 6 LEU H 4.500 . 5.000 3.733 2.714 5.038 0.038 19 0 "[ . 1 . 2 . 3 ]" 1 10 1 4 TYR HA 1 5 VAL H 3.500 . 3.900 3.504 2.771 3.609 . 0 0 "[ . 1 . 2 . 3 ]" 1 11 1 4 TYR HA 1 7 ASP H 3.500 . 3.900 3.605 3.143 3.955 0.055 6 0 "[ . 1 . 2 . 3 ]" 1 12 1 4 TYR HA 1 7 ASP HB2 3.500 . 3.900 2.967 2.422 3.870 . 0 0 "[ . 1 . 2 . 3 ]" 1 13 1 4 TYR HA 1 7 ASP HB3 3.500 . 3.900 3.946 3.660 4.111 0.211 19 0 "[ . 1 . 2 . 3 ]" 1 14 1 4 TYR QB 1 5 VAL H 2.800 . 4.100 2.921 2.044 4.054 . 0 0 "[ . 1 . 2 . 3 ]" 1 15 1 4 TYR QB 1 5 VAL MG1 3.500 . 6.900 3.955 2.801 5.102 . 0 0 "[ . 1 . 2 . 3 ]" 1 16 1 4 TYR QD 1 5 VAL HA 4.500 . 5.900 3.628 3.037 4.930 . 0 0 "[ . 1 . 2 . 3 ]" 1 17 1 4 TYR QD 1 5 VAL MG1 3.500 . 6.900 3.793 2.158 4.846 . 0 0 "[ . 1 . 2 . 3 ]" 1 18 1 4 TYR QD 1 8 LEU QD 3.500 . 7.300 2.629 1.790 3.270 0.010 25 0 "[ . 1 . 2 . 3 ]" 1 19 1 4 TYR QE 1 5 VAL MG1 4.500 . 8.000 4.673 2.443 5.880 . 0 0 "[ . 1 . 2 . 3 ]" 1 20 1 4 TYR QE 1 8 LEU QD 3.500 . 7.300 2.841 2.076 3.909 . 0 0 "[ . 1 . 2 . 3 ]" 1 21 1 5 VAL H 1 6 LEU H 2.800 . 3.100 2.702 2.095 2.867 . 0 0 "[ . 1 . 2 . 3 ]" 1 22 1 5 VAL H 1 7 ASP H 4.500 . 5.000 4.199 3.417 4.374 . 0 0 "[ . 1 . 2 . 3 ]" 1 23 1 5 VAL HA 1 6 LEU H 3.500 . 3.900 3.584 3.566 3.614 . 0 0 "[ . 1 . 2 . 3 ]" 1 24 1 5 VAL HA 1 7 ASP H 4.500 . 5.000 4.332 4.041 4.462 . 0 0 "[ . 1 . 2 . 3 ]" 1 25 1 5 VAL HA 1 8 LEU H 3.500 . 3.900 3.204 3.116 3.342 . 0 0 "[ . 1 . 2 . 3 ]" 1 26 1 5 VAL HA 1 8 LEU HB2 2.800 . 3.100 2.302 2.165 2.495 . 0 0 "[ . 1 . 2 . 3 ]" 1 27 1 5 VAL HA 1 8 LEU HB3 2.800 . 3.100 3.225 3.122 3.328 0.228 13 0 "[ . 1 . 2 . 3 ]" 1 28 1 5 VAL HA 1 8 LEU QD 2.800 . 5.500 3.080 2.956 3.352 . 0 0 "[ . 1 . 2 . 3 ]" 1 29 1 5 VAL HA 1 8 LEU HG 4.500 . 5.000 5.119 5.039 5.194 0.194 25 0 "[ . 1 . 2 . 3 ]" 1 30 1 5 VAL HA 1 9 ILE H 4.500 . 5.000 4.067 3.806 4.285 . 0 0 "[ . 1 . 2 . 3 ]" 1 31 1 5 VAL HB 1 6 LEU H 3.500 . 3.900 3.716 2.472 3.924 0.024 30 0 "[ . 1 . 2 . 3 ]" 1 32 1 5 VAL MG1 1 6 LEU H 3.500 . 5.900 3.067 1.918 3.891 . 0 0 "[ . 1 . 2 . 3 ]" 1 33 1 5 VAL MG2 1 6 LEU H 3.500 . 5.900 2.753 1.926 3.998 . 0 0 "[ . 1 . 2 . 3 ]" 1 34 1 5 VAL MG2 1 9 ILE H 3.500 . 5.900 4.552 3.847 5.219 . 0 0 "[ . 1 . 2 . 3 ]" 1 35 1 6 LEU H 1 7 ASP H 2.800 . 3.100 2.717 2.628 2.810 . 0 0 "[ . 1 . 2 . 3 ]" 1 36 1 6 LEU H 1 8 LEU H 4.500 . 5.000 4.039 3.920 4.377 . 0 0 "[ . 1 . 2 . 3 ]" 1 37 1 6 LEU HA 1 7 ASP H 3.500 . 3.900 3.560 3.522 3.574 . 0 0 "[ . 1 . 2 . 3 ]" 1 38 1 6 LEU HA 1 9 ILE H 3.500 . 3.900 3.401 3.278 3.638 . 0 0 "[ . 1 . 2 . 3 ]" 1 39 1 6 LEU HA 1 9 ILE HB 2.800 . 3.100 2.915 2.695 3.126 0.026 31 0 "[ . 1 . 2 . 3 ]" 1 40 1 6 LEU HA 1 9 ILE HG12 4.500 . 5.000 3.443 2.631 4.153 . 0 0 "[ . 1 . 2 . 3 ]" 1 41 1 6 LEU HA 1 9 ILE HG13 3.500 . 3.900 2.703 2.333 3.068 . 0 0 "[ . 1 . 2 . 3 ]" 1 42 1 6 LEU HA 1 10 TYR H 4.500 . 5.000 5.219 5.083 5.372 0.372 16 0 "[ . 1 . 2 . 3 ]" 1 43 1 6 LEU QB 1 7 ASP H 3.500 . 4.900 2.629 2.390 3.508 . 0 0 "[ . 1 . 2 . 3 ]" 1 44 1 6 LEU HG 1 7 ASP H 4.500 . 5.000 4.465 1.843 5.070 0.070 7 0 "[ . 1 . 2 . 3 ]" 1 45 1 7 ASP H 1 8 LEU H 2.800 . 3.100 2.569 2.439 2.657 . 0 0 "[ . 1 . 2 . 3 ]" 1 46 1 7 ASP H 1 9 ILE H 4.500 . 5.000 4.015 3.743 4.089 . 0 0 "[ . 1 . 2 . 3 ]" 1 47 1 7 ASP HA 1 8 LEU H 3.500 . 3.900 3.549 3.534 3.583 . 0 0 "[ . 1 . 2 . 3 ]" 1 48 1 7 ASP HA 1 9 ILE H 4.500 . 5.000 4.310 4.182 4.433 . 0 0 "[ . 1 . 2 . 3 ]" 1 49 1 7 ASP HA 1 10 TYR H 4.500 . 5.000 4.025 3.884 4.111 . 0 0 "[ . 1 . 2 . 3 ]" 1 50 1 7 ASP HA 1 10 TYR HB2 4.500 . 5.000 5.124 5.074 5.174 0.174 23 0 "[ . 1 . 2 . 3 ]" 1 51 1 7 ASP HA 1 10 TYR HB3 4.500 . 5.000 3.712 3.650 3.770 . 0 0 "[ . 1 . 2 . 3 ]" 1 52 1 7 ASP HB2 1 8 LEU H 2.800 . 3.100 3.147 2.728 3.421 0.321 19 0 "[ . 1 . 2 . 3 ]" 1 53 1 7 ASP HB3 1 8 LEU H 2.800 . 3.100 2.959 2.285 3.257 0.157 28 0 "[ . 1 . 2 . 3 ]" 1 54 1 8 LEU H 1 9 ILE H 2.800 . 3.100 2.587 2.480 2.784 . 0 0 "[ . 1 . 2 . 3 ]" 1 55 1 8 LEU H 1 10 TYR H 4.500 . 5.000 4.249 4.176 4.358 . 0 0 "[ . 1 . 2 . 3 ]" 1 56 1 8 LEU HA 1 9 ILE H 3.500 . 3.900 3.549 3.533 3.564 . 0 0 "[ . 1 . 2 . 3 ]" 1 57 1 8 LEU HA 1 10 TYR H 4.500 . 5.000 3.733 3.665 3.778 . 0 0 "[ . 1 . 2 . 3 ]" 1 58 1 8 LEU HA 1 11 SER HB2 3.500 . 3.900 3.864 3.561 4.037 0.137 1 0 "[ . 1 . 2 . 3 ]" 1 59 1 8 LEU HA 1 11 SER HB3 3.500 . 3.900 4.072 3.969 4.134 0.234 2 0 "[ . 1 . 2 . 3 ]" 1 60 1 8 LEU HB2 1 9 ILE H 2.800 . 3.100 3.277 3.169 3.364 0.264 25 0 "[ . 1 . 2 . 3 ]" 1 61 1 8 LEU HB3 1 9 ILE H 2.800 . 3.100 3.139 3.032 3.209 0.109 13 0 "[ . 1 . 2 . 3 ]" 1 62 1 8 LEU HG 1 9 ILE H 4.500 . 5.000 4.916 4.885 4.954 . 0 0 "[ . 1 . 2 . 3 ]" 1 63 1 8 LEU HG 1 10 TYR QD 4.500 . 5.900 4.136 4.051 4.349 . 0 0 "[ . 1 . 2 . 3 ]" 1 64 1 8 LEU HG 1 10 TYR QE 4.500 . 6.000 4.162 4.049 4.381 . 0 0 "[ . 1 . 2 . 3 ]" 1 65 1 9 ILE H 1 10 TYR H 2.800 . 3.100 2.782 2.753 2.827 . 0 0 "[ . 1 . 2 . 3 ]" 1 66 1 9 ILE H 1 11 SER H 4.500 . 5.000 4.512 4.430 4.606 . 0 0 "[ . 1 . 2 . 3 ]" 1 67 1 9 ILE HA 1 10 TYR H 2.800 . 3.100 3.510 3.503 3.524 0.424 22 0 "[ . 1 . 2 . 3 ]" 1 68 1 9 ILE HA 1 11 SER H 4.500 . 5.000 4.150 3.997 4.352 . 0 0 "[ . 1 . 2 . 3 ]" 1 69 1 9 ILE HA 1 12 LEU H 3.500 . 3.900 3.059 2.954 3.183 . 0 0 "[ . 1 . 2 . 3 ]" 1 70 1 9 ILE HA 1 12 LEU HB2 2.800 . 3.100 2.340 1.857 3.172 0.072 28 0 "[ . 1 . 2 . 3 ]" 1 71 1 9 ILE HA 1 12 LEU HB3 2.800 . 3.100 2.918 1.950 3.369 0.269 18 0 "[ . 1 . 2 . 3 ]" 1 72 1 9 ILE HA 1 12 LEU QD 4.500 . 7.000 3.054 2.183 3.988 . 0 0 "[ . 1 . 2 . 3 ]" 1 73 1 9 ILE HA 1 12 LEU HG 3.500 . 3.900 4.003 3.533 4.107 0.207 27 0 "[ . 1 . 2 . 3 ]" 1 74 1 9 ILE HA 1 13 HIS H 4.500 . 5.000 3.913 3.698 4.475 . 0 0 "[ . 1 . 2 . 3 ]" 1 75 1 9 ILE HB 1 10 TYR H 2.800 . 3.100 2.878 2.789 2.946 . 0 0 "[ . 1 . 2 . 3 ]" 1 76 1 9 ILE MD 1 10 TYR H 4.500 . 7.000 4.708 4.616 4.786 . 0 0 "[ . 1 . 2 . 3 ]" 1 77 1 9 ILE HG13 1 10 TYR H 4.500 . 5.000 4.887 4.484 5.202 0.202 6 0 "[ . 1 . 2 . 3 ]" 1 78 1 9 ILE MG 1 10 TYR H 3.500 . 5.900 3.379 3.138 3.482 . 0 0 "[ . 1 . 2 . 3 ]" 1 79 1 9 ILE MG 1 13 HIS H 3.500 . 5.900 3.480 3.227 4.004 . 0 0 "[ . 1 . 2 . 3 ]" 1 80 1 10 TYR H 1 11 SER H 2.800 . 3.100 2.799 2.742 2.859 . 0 0 "[ . 1 . 2 . 3 ]" 1 81 1 10 TYR H 1 12 LEU H 4.500 . 5.000 4.081 3.912 4.206 . 0 0 "[ . 1 . 2 . 3 ]" 1 82 1 10 TYR HA 1 13 HIS H 3.500 . 3.900 3.597 3.454 3.727 . 0 0 "[ . 1 . 2 . 3 ]" 1 83 1 10 TYR HA 1 13 HIS HB2 2.800 . 3.100 3.246 3.112 3.415 0.315 4 0 "[ . 1 . 2 . 3 ]" 1 84 1 10 TYR HA 1 13 HIS HB3 2.800 . 3.100 3.176 3.063 3.259 0.159 18 0 "[ . 1 . 2 . 3 ]" 1 85 1 10 TYR HB2 1 11 SER H 3.500 . 3.900 4.069 3.989 4.116 0.216 12 0 "[ . 1 . 2 . 3 ]" 1 86 1 10 TYR HB3 1 11 SER H 3.500 . 3.900 3.339 3.260 3.410 . 0 0 "[ . 1 . 2 . 3 ]" 1 87 1 10 TYR QD 1 11 SER H 4.500 . 5.000 2.438 2.324 2.685 . 0 0 "[ . 1 . 2 . 3 ]" 1 88 1 10 TYR QD 1 11 SER HA 4.500 . 6.000 3.894 3.663 3.988 . 0 0 "[ . 1 . 2 . 3 ]" 1 89 1 11 SER H 1 12 LEU H 2.800 . 3.100 2.497 2.416 2.585 . 0 0 "[ . 1 . 2 . 3 ]" 1 90 1 11 SER H 1 13 HIS H 4.500 . 5.000 3.974 3.848 4.110 . 0 0 "[ . 1 . 2 . 3 ]" 1 91 1 11 SER HA 1 12 LEU H 3.500 . 3.900 3.549 3.498 3.577 . 0 0 "[ . 1 . 2 . 3 ]" 1 92 1 11 SER HA 1 14 LYS H 3.500 . 3.900 3.375 3.191 3.656 . 0 0 "[ . 1 . 2 . 3 ]" 1 93 1 11 SER HA 1 14 LYS QB 4.500 . 6.000 2.777 2.159 3.677 . 0 0 "[ . 1 . 2 . 3 ]" 1 94 1 11 SER HA 1 14 LYS QD 4.500 . 6.000 4.176 2.680 5.240 . 0 0 "[ . 1 . 2 . 3 ]" 1 95 1 11 SER HA 1 14 LYS HG2 4.500 . 5.000 3.301 1.840 5.050 0.050 22 0 "[ . 1 . 2 . 3 ]" 1 96 1 11 SER HA 1 14 LYS HG3 4.500 . 5.000 3.785 2.688 5.072 0.072 21 0 "[ . 1 . 2 . 3 ]" 1 97 1 11 SER HA 1 15 GLN H 4.500 . 5.000 4.746 4.305 5.051 0.051 9 0 "[ . 1 . 2 . 3 ]" 1 98 1 11 SER HB2 1 12 LEU H 3.500 . 3.900 3.739 3.657 3.916 0.016 1 0 "[ . 1 . 2 . 3 ]" 1 99 1 11 SER HB3 1 12 LEU H 3.500 . 3.900 2.602 2.438 2.895 . 0 0 "[ . 1 . 2 . 3 ]" 1 100 1 12 LEU H 1 13 HIS H 2.800 . 3.100 2.593 2.374 2.707 . 0 0 "[ . 1 . 2 . 3 ]" 1 101 1 12 LEU H 1 14 LYS H 4.500 . 5.000 4.061 3.925 4.258 . 0 0 "[ . 1 . 2 . 3 ]" 1 102 1 12 LEU HA 1 13 HIS H 2.800 . 3.100 3.531 3.435 3.556 0.456 15 0 "[ . 1 . 2 . 3 ]" 1 103 1 12 LEU HA 1 14 LYS H 4.500 . 5.000 4.397 4.123 4.781 . 0 0 "[ . 1 . 2 . 3 ]" 1 104 1 12 LEU HA 1 15 GLN H 3.500 . 3.900 3.802 3.490 4.133 0.233 6 0 "[ . 1 . 2 . 3 ]" 1 105 1 12 LEU HA 1 15 GLN QG 4.500 . 6.000 3.869 2.294 5.477 . 0 0 "[ . 1 . 2 . 3 ]" 1 106 1 12 LEU HB2 1 13 HIS H 3.500 . 3.900 3.319 2.798 4.012 0.112 27 0 "[ . 1 . 2 . 3 ]" 1 107 1 12 LEU HB3 1 13 HIS H 3.500 . 3.900 2.920 2.514 3.562 . 0 0 "[ . 1 . 2 . 3 ]" 1 108 1 12 LEU QD 1 15 GLN QB 4.500 . 8.400 3.369 2.534 4.214 . 0 0 "[ . 1 . 2 . 3 ]" 1 109 1 12 LEU HG 1 13 HIS H 4.500 . 5.000 4.633 3.055 5.161 0.161 3 0 "[ . 1 . 2 . 3 ]" 1 110 1 13 HIS H 1 14 LYS H 2.800 . 3.100 2.568 2.192 2.693 . 0 0 "[ . 1 . 2 . 3 ]" 1 111 1 13 HIS H 1 15 GLN H 4.500 . 5.000 4.153 3.841 4.428 . 0 0 "[ . 1 . 2 . 3 ]" 1 112 1 13 HIS HA 1 14 LYS H 3.500 . 3.900 3.556 3.498 3.605 . 0 0 "[ . 1 . 2 . 3 ]" 1 113 1 13 HIS HA 1 15 GLN H 3.500 . 3.900 4.031 3.897 4.186 0.286 26 0 "[ . 1 . 2 . 3 ]" 1 114 1 13 HIS HA 1 16 ILE H 3.500 . 3.900 3.277 3.085 3.457 . 0 0 "[ . 1 . 2 . 3 ]" 1 115 1 13 HIS HA 1 16 ILE HB 2.800 . 3.100 2.728 2.204 3.177 0.077 4 0 "[ . 1 . 2 . 3 ]" 1 116 1 13 HIS HA 1 16 ILE MD 3.500 . 5.900 2.224 1.733 4.600 0.067 27 0 "[ . 1 . 2 . 3 ]" 1 117 1 13 HIS HA 1 16 ILE HG12 4.500 . 5.000 4.575 3.220 5.051 0.051 18 0 "[ . 1 . 2 . 3 ]" 1 118 1 13 HIS HA 1 16 ILE HG13 3.500 . 3.900 3.965 3.226 4.455 0.555 17 3 "[ *- 1 . + 2 . 3 ]" 1 119 1 13 HIS HA 1 16 ILE MG 3.500 . 5.900 4.083 3.611 4.497 . 0 0 "[ . 1 . 2 . 3 ]" 1 120 1 13 HIS HA 1 17 ASN H 4.500 . 5.000 4.140 3.745 4.652 . 0 0 "[ . 1 . 2 . 3 ]" 1 121 1 13 HIS HB2 1 14 LYS H 3.500 . 3.900 3.664 3.531 3.811 . 0 0 "[ . 1 . 2 . 3 ]" 1 122 1 13 HIS HB3 1 14 LYS H 3.500 . 3.900 2.749 2.491 3.102 . 0 0 "[ . 1 . 2 . 3 ]" 1 123 1 13 HIS HD2 1 16 ILE MD 4.500 . 7.000 4.221 2.686 5.928 . 0 0 "[ . 1 . 2 . 3 ]" 1 124 1 13 HIS HD2 1 16 ILE MG 3.500 . 5.900 4.660 3.574 4.922 . 0 0 "[ . 1 . 2 . 3 ]" 1 125 1 13 HIS HE1 1 16 ILE MG 3.500 . 5.900 4.541 3.532 4.880 . 0 0 "[ . 1 . 2 . 3 ]" 1 126 1 14 LYS H 1 15 GLN H 3.500 . 3.900 2.706 2.630 2.790 . 0 0 "[ . 1 . 2 . 3 ]" 1 127 1 14 LYS H 1 16 ILE H 4.500 . 5.000 4.233 4.026 4.489 . 0 0 "[ . 1 . 2 . 3 ]" 1 128 1 14 LYS HA 1 15 GLN H 2.800 . 3.100 3.522 3.487 3.552 0.452 10 0 "[ . 1 . 2 . 3 ]" 1 129 1 14 LYS HA 1 17 ASN H 3.500 . 3.900 3.314 3.061 3.572 . 0 0 "[ . 1 . 2 . 3 ]" 1 130 1 14 LYS HA 1 17 ASN HB2 2.800 . 3.100 2.437 1.978 3.127 0.027 3 0 "[ . 1 . 2 . 3 ]" 1 131 1 14 LYS HA 1 17 ASN HB3 2.800 . 3.100 3.149 2.651 3.330 0.230 21 0 "[ . 1 . 2 . 3 ]" 1 132 1 14 LYS HA 1 18 ARG H 4.500 . 5.000 3.930 3.465 4.311 . 0 0 "[ . 1 . 2 . 3 ]" 1 133 1 14 LYS QB 1 15 GLN H 2.800 . 4.100 2.953 2.547 3.600 . 0 0 "[ . 1 . 2 . 3 ]" 1 134 1 14 LYS QD 1 15 GLN H 3.500 . 4.900 3.853 2.773 4.596 . 0 0 "[ . 1 . 2 . 3 ]" 1 135 1 14 LYS QD 1 17 ASN H 4.500 . 5.900 4.930 3.681 5.375 . 0 0 "[ . 1 . 2 . 3 ]" 1 136 1 14 LYS HG3 1 15 GLN H 4.500 . 5.000 4.020 1.934 5.222 0.222 31 0 "[ . 1 . 2 . 3 ]" 1 137 1 15 GLN H 1 16 ILE H 2.800 . 3.100 2.558 2.366 2.699 . 0 0 "[ . 1 . 2 . 3 ]" 1 138 1 15 GLN H 1 17 ASN H 4.500 . 5.000 3.916 3.722 4.160 . 0 0 "[ . 1 . 2 . 3 ]" 1 139 1 15 GLN HA 1 16 ILE H 2.800 . 3.100 3.527 3.421 3.561 0.461 1 0 "[ . 1 . 2 . 3 ]" 1 140 1 15 GLN HA 1 17 ASN H 4.500 . 5.000 4.418 4.021 4.873 . 0 0 "[ . 1 . 2 . 3 ]" 1 141 1 15 GLN HA 1 18 ARG H 3.500 . 3.900 3.627 3.354 3.940 0.040 7 0 "[ . 1 . 2 . 3 ]" 1 142 1 15 GLN HA 1 18 ARG QB 2.800 . 4.100 3.045 2.560 3.739 . 0 0 "[ . 1 . 2 . 3 ]" 1 143 1 15 GLN HA 1 18 ARG QD 4.500 . 6.000 3.709 1.777 5.436 0.023 29 0 "[ . 1 . 2 . 3 ]" 1 144 1 15 GLN HA 1 18 ARG HG2 4.500 . 5.000 3.944 1.871 5.083 0.083 17 0 "[ . 1 . 2 . 3 ]" 1 145 1 15 GLN HA 1 18 ARG HG3 4.500 . 5.000 3.790 2.293 5.277 0.277 1 0 "[ . 1 . 2 . 3 ]" 1 146 1 15 GLN HA 1 19 GLY H 4.500 . 5.000 4.679 4.306 5.069 0.069 16 0 "[ . 1 . 2 . 3 ]" 1 147 1 15 GLN QB 1 16 ILE H 2.800 . 4.100 2.726 2.314 3.687 . 0 0 "[ . 1 . 2 . 3 ]" 1 148 1 15 GLN QG 1 16 ILE H 3.500 . 4.900 3.628 1.867 4.402 . 0 0 "[ . 1 . 2 . 3 ]" 1 149 1 16 ILE H 1 17 ASN H 2.800 . 3.100 2.451 2.108 2.632 . 0 0 "[ . 1 . 2 . 3 ]" 1 150 1 16 ILE HA 1 17 ASN H 2.800 . 3.100 3.528 3.473 3.561 0.461 19 0 "[ . 1 . 2 . 3 ]" 1 151 1 16 ILE HA 1 18 ARG H 4.500 . 5.000 4.435 4.217 4.891 . 0 0 "[ . 1 . 2 . 3 ]" 1 152 1 16 ILE HA 1 19 GLY H 3.500 . 3.900 3.747 3.571 3.980 0.080 7 0 "[ . 1 . 2 . 3 ]" 1 153 1 16 ILE HA 1 20 LEU H 4.500 . 5.000 4.195 3.928 4.600 . 0 0 "[ . 1 . 2 . 3 ]" 1 154 1 16 ILE HB 1 17 ASN H 2.800 . 3.100 2.648 2.337 2.955 . 0 0 "[ . 1 . 2 . 3 ]" 1 155 1 16 ILE MD 1 17 ASN H 4.500 . 7.000 4.209 3.892 4.726 . 0 0 "[ . 1 . 2 . 3 ]" 1 156 1 16 ILE HG13 1 17 ASN H 4.500 . 5.000 4.447 4.214 5.010 0.010 24 0 "[ . 1 . 2 . 3 ]" 1 157 1 16 ILE MG 1 17 ASN H 3.500 . 5.900 3.417 3.242 3.735 . 0 0 "[ . 1 . 2 . 3 ]" 1 158 1 17 ASN H 1 18 ARG H 3.500 . 3.900 2.642 2.538 2.737 . 0 0 "[ . 1 . 2 . 3 ]" 1 159 1 17 ASN HA 1 18 ARG H 3.500 . 3.900 3.572 3.551 3.604 . 0 0 "[ . 1 . 2 . 3 ]" 1 160 1 17 ASN HA 1 19 GLY H 4.500 . 5.000 4.459 4.078 4.808 . 0 0 "[ . 1 . 2 . 3 ]" 1 161 1 17 ASN HA 1 20 LEU H 4.500 . 5.000 3.282 3.061 3.526 . 0 0 "[ . 1 . 2 . 3 ]" 1 162 1 17 ASN HA 1 20 LEU HB2 3.500 . 3.900 3.175 2.826 3.492 . 0 0 "[ . 1 . 2 . 3 ]" 1 163 1 17 ASN HA 1 20 LEU HB3 3.500 . 3.900 2.003 1.802 2.547 . 0 0 "[ . 1 . 2 . 3 ]" 1 164 1 17 ASN HA 1 20 LEU MD1 3.500 . 5.900 4.584 4.113 4.806 . 0 0 "[ . 1 . 2 . 3 ]" 1 165 1 17 ASN HA 1 20 LEU MD2 3.500 . 5.900 2.727 2.373 4.773 . 0 0 "[ . 1 . 2 . 3 ]" 1 166 1 17 ASN HA 1 20 LEU HG 3.500 . 3.900 4.015 3.936 4.160 0.260 23 0 "[ . 1 . 2 . 3 ]" 1 167 1 17 ASN HA 1 21 LYS H 4.500 . 5.000 3.622 3.348 4.025 . 0 0 "[ . 1 . 2 . 3 ]" 1 168 1 17 ASN HB2 1 18 ARG H 2.800 . 3.100 3.216 2.962 3.481 0.381 27 0 "[ . 1 . 2 . 3 ]" 1 169 1 17 ASN HB3 1 18 ARG H 2.800 . 3.100 2.871 2.354 3.148 0.048 25 0 "[ . 1 . 2 . 3 ]" 1 170 1 18 ARG H 1 19 GLY H 2.800 . 3.100 2.829 2.685 2.930 . 0 0 "[ . 1 . 2 . 3 ]" 1 171 1 18 ARG H 1 20 LEU H 4.500 . 5.000 4.011 3.776 4.289 . 0 0 "[ . 1 . 2 . 3 ]" 1 172 1 18 ARG HA 1 19 GLY H 3.500 . 3.900 3.579 3.523 3.597 . 0 0 "[ . 1 . 2 . 3 ]" 1 173 1 18 ARG HA 1 20 LEU H 4.500 . 5.000 4.546 4.132 4.760 . 0 0 "[ . 1 . 2 . 3 ]" 1 174 1 18 ARG HA 1 21 LYS H 3.500 . 3.900 3.831 3.513 4.070 0.170 7 0 "[ . 1 . 2 . 3 ]" 1 175 1 18 ARG HA 1 21 LYS QB 2.800 . 4.100 3.328 2.624 4.301 0.201 21 0 "[ . 1 . 2 . 3 ]" 1 176 1 18 ARG HA 1 21 LYS QD 3.500 . 4.900 3.504 1.813 4.340 . 0 0 "[ . 1 . 2 . 3 ]" 1 177 1 18 ARG HA 1 22 LYS H 4.500 . 4.900 4.546 4.013 4.914 0.014 3 0 "[ . 1 . 2 . 3 ]" 1 178 1 18 ARG QB 1 19 GLY H 2.800 . 4.100 2.693 2.273 3.569 . 0 0 "[ . 1 . 2 . 3 ]" 1 179 1 18 ARG HG2 1 19 GLY H 4.500 . 5.000 4.124 2.051 5.059 0.059 12 0 "[ . 1 . 2 . 3 ]" 1 180 1 19 GLY H 1 20 LEU H 2.800 . 4.100 2.466 2.203 2.644 . 0 0 "[ . 1 . 2 . 3 ]" 1 181 1 19 GLY H 1 21 LYS H 4.500 . 5.000 4.122 3.919 4.371 . 0 0 "[ . 1 . 2 . 3 ]" 1 182 1 19 GLY QA 1 20 LEU H 2.800 . 4.100 2.777 2.698 2.934 . 0 0 "[ . 1 . 2 . 3 ]" 1 183 1 19 GLY QA 1 21 LYS H 4.500 . 5.900 4.093 3.856 4.321 . 0 0 "[ . 1 . 2 . 3 ]" 1 184 1 19 GLY QA 1 22 LYS H 3.500 . 4.900 3.438 3.242 3.802 . 0 0 "[ . 1 . 2 . 3 ]" 1 185 1 19 GLY QA 1 22 LYS QB 3.500 . 5.900 2.988 2.218 4.044 . 0 0 "[ . 1 . 2 . 3 ]" 1 186 1 20 LEU H 1 21 LYS H 2.800 . 3.100 2.674 2.363 2.886 . 0 0 "[ . 1 . 2 . 3 ]" 1 187 1 20 LEU H 1 22 LYS H 4.500 . 5.000 4.189 3.853 4.703 . 0 0 "[ . 1 . 2 . 3 ]" 1 188 1 20 LEU H 1 23 ILE QG 4.500 . 5.000 4.952 4.397 5.345 0.345 22 0 "[ . 1 . 2 . 3 ]" 1 189 1 20 LEU HA 1 21 LYS H 2.800 . 3.100 3.554 3.513 3.578 0.478 15 0 "[ . 1 . 2 . 3 ]" 1 190 1 20 LEU HA 1 22 LYS H 4.500 . 5.000 4.455 4.122 4.973 . 0 0 "[ . 1 . 2 . 3 ]" 1 191 1 20 LEU HA 1 23 ILE H 3.500 . 3.900 3.592 3.386 3.794 . 0 0 "[ . 1 . 2 . 3 ]" 1 192 1 20 LEU HA 1 23 ILE HB 2.800 . 3.100 2.965 2.622 3.294 0.194 15 0 "[ . 1 . 2 . 3 ]" 1 193 1 20 LEU HA 1 23 ILE QG 3.500 . 3.900 3.405 2.768 3.982 0.082 22 0 "[ . 1 . 2 . 3 ]" 1 194 1 20 LEU HA 1 24 VAL H 4.500 . 5.000 4.537 4.188 4.998 . 0 0 "[ . 1 . 2 . 3 ]" 1 195 1 20 LEU HB3 1 21 LYS H 2.800 . 3.100 2.545 2.199 2.770 . 0 0 "[ . 1 . 2 . 3 ]" 1 196 1 20 LEU MD1 1 21 LYS H 4.500 . 7.000 4.230 2.601 4.523 . 0 0 "[ . 1 . 2 . 3 ]" 1 197 1 20 LEU MD2 1 21 LYS H 4.500 . 7.000 4.179 3.955 4.423 . 0 0 "[ . 1 . 2 . 3 ]" 1 198 1 20 LEU MD2 1 21 LYS HA 4.500 . 7.000 4.736 4.438 4.844 . 0 0 "[ . 1 . 2 . 3 ]" 1 199 1 20 LEU HG 1 21 LYS HA 4.500 . 5.000 3.553 3.248 5.412 0.412 21 0 "[ . 1 . 2 . 3 ]" 1 200 1 21 LYS H 1 22 LYS H 2.800 . 3.100 2.705 2.558 2.873 . 0 0 "[ . 1 . 2 . 3 ]" 1 201 1 21 LYS H 1 23 ILE H 4.500 . 5.000 4.144 3.913 4.397 . 0 0 "[ . 1 . 2 . 3 ]" 1 202 1 21 LYS HA 1 22 LYS H 2.800 . 3.100 3.547 3.480 3.588 0.488 8 0 "[ . 1 . 2 . 3 ]" 1 203 1 21 LYS HA 1 23 ILE H 4.500 . 5.000 4.228 3.987 4.465 . 0 0 "[ . 1 . 2 . 3 ]" 1 204 1 21 LYS HA 1 24 VAL H 3.500 . 3.900 3.504 3.143 3.620 . 0 0 "[ . 1 . 2 . 3 ]" 1 205 1 21 LYS HA 1 24 VAL HB 2.800 . 3.100 2.894 2.545 3.239 0.139 8 0 "[ . 1 . 2 . 3 ]" 1 206 1 21 LYS HA 1 24 VAL MG1 3.500 . 5.900 4.232 3.925 4.535 . 0 0 "[ . 1 . 2 . 3 ]" 1 207 1 21 LYS HA 1 24 VAL MG2 3.500 . 5.900 3.480 2.879 3.996 . 0 0 "[ . 1 . 2 . 3 ]" 1 208 1 21 LYS HA 1 25 LEU H 3.500 . 3.900 3.950 3.849 4.053 0.153 3 0 "[ . 1 . 2 . 3 ]" 1 209 1 21 LYS QB 1 22 LYS H 2.800 . 4.100 2.846 2.090 3.639 . 0 0 "[ . 1 . 2 . 3 ]" 1 210 1 21 LYS QD 1 22 LYS H 3.500 . 4.900 3.778 2.544 4.688 . 0 0 "[ . 1 . 2 . 3 ]" 1 211 1 21 LYS QG 1 22 LYS H 3.500 . 3.900 3.287 1.882 4.505 0.605 13 2 "[ . -1 + . 2 . 3 ]" 1 212 1 22 LYS H 1 24 VAL H 4.500 . 5.000 4.258 3.995 4.587 . 0 0 "[ . 1 . 2 . 3 ]" 1 213 1 22 LYS HA 1 23 ILE H 2.800 . 3.100 3.529 3.479 3.556 0.456 22 0 "[ . 1 . 2 . 3 ]" 1 214 1 22 LYS HA 1 25 LEU HB2 3.500 . 3.900 3.247 2.408 3.993 0.093 13 0 "[ . 1 . 2 . 3 ]" 1 215 1 22 LYS HA 1 25 LEU HB3 3.500 . 3.900 2.506 1.936 4.167 0.267 11 0 "[ . 1 . 2 . 3 ]" 1 216 1 22 LYS HA 1 25 LEU HG 3.500 . 3.900 4.070 3.902 4.160 0.260 11 0 "[ . 1 . 2 . 3 ]" 1 217 1 22 LYS HA 1 26 GLY H 3.500 . 3.900 3.623 2.938 4.041 0.141 31 0 "[ . 1 . 2 . 3 ]" 1 218 1 22 LYS QB 1 23 ILE H 2.800 . 4.100 2.945 2.458 3.640 . 0 0 "[ . 1 . 2 . 3 ]" 1 219 1 22 LYS QD 1 23 ILE H 2.800 . 4.100 3.220 2.909 3.575 . 0 0 "[ . 1 . 2 . 3 ]" 1 220 1 22 LYS QD 1 23 ILE HA 2.800 . 4.100 3.114 2.683 3.521 . 0 0 "[ . 1 . 2 . 3 ]" 1 221 1 22 LYS HG2 1 23 ILE H 4.500 . 5.000 4.114 3.654 4.762 . 0 0 "[ . 1 . 2 . 3 ]" 1 222 1 22 LYS HG3 1 23 ILE H 4.500 . 5.000 3.956 1.938 5.142 0.142 13 0 "[ . 1 . 2 . 3 ]" 1 223 1 23 ILE H 1 24 VAL H 2.800 . 3.100 2.593 2.401 2.766 . 0 0 "[ . 1 . 2 . 3 ]" 1 224 1 23 ILE H 1 25 LEU H 4.500 . 5.000 3.850 3.687 4.106 . 0 0 "[ . 1 . 2 . 3 ]" 1 225 1 23 ILE HA 1 24 VAL H 2.800 . 3.100 3.547 3.490 3.568 0.468 1 0 "[ . 1 . 2 . 3 ]" 1 226 1 23 ILE HA 1 25 LEU H 4.500 . 5.000 4.446 4.232 4.786 . 0 0 "[ . 1 . 2 . 3 ]" 1 227 1 23 ILE HA 1 26 GLY H 3.500 . 3.900 3.793 3.494 4.148 0.248 28 0 "[ . 1 . 2 . 3 ]" 1 228 1 23 ILE HA 1 27 TRP H 4.500 . 5.000 3.896 2.720 5.038 0.038 12 0 "[ . 1 . 2 . 3 ]" 1 229 1 23 ILE HB 1 24 VAL H 2.800 . 3.100 2.568 2.401 2.941 . 0 0 "[ . 1 . 2 . 3 ]" 1 230 1 23 ILE MD 1 24 VAL H 3.500 . 5.900 4.412 4.093 4.627 . 0 0 "[ . 1 . 2 . 3 ]" 1 231 1 23 ILE QG 1 24 VAL H 4.500 . 5.000 4.088 3.937 4.215 . 0 0 "[ . 1 . 2 . 3 ]" 1 232 1 24 VAL H 1 25 LEU H 2.800 . 3.100 2.434 2.070 2.641 . 0 0 "[ . 1 . 2 . 3 ]" 1 233 1 24 VAL HA 1 25 LEU H 2.800 . 3.100 3.520 3.487 3.559 0.459 20 0 "[ . 1 . 2 . 3 ]" 1 234 1 24 VAL HA 1 26 GLY H 4.500 . 5.000 4.557 4.171 5.134 0.134 15 0 "[ . 1 . 2 . 3 ]" 1 235 1 24 VAL HA 1 27 TRP H 4.500 . 5.000 4.339 3.484 5.117 0.117 23 0 "[ . 1 . 2 . 3 ]" 1 236 1 24 VAL HB 1 25 LEU H 2.800 . 3.100 2.711 2.428 2.924 . 0 0 "[ . 1 . 2 . 3 ]" 1 237 1 24 VAL MG1 1 25 LEU H 3.500 . 5.900 3.526 3.293 3.745 . 0 0 "[ . 1 . 2 . 3 ]" 1 238 1 24 VAL MG2 1 25 LEU H 3.500 . 5.900 3.888 3.743 3.982 . 0 0 "[ . 1 . 2 . 3 ]" 1 239 1 25 LEU H 1 26 GLY H 2.800 . 3.100 2.625 2.348 2.894 . 0 0 "[ . 1 . 2 . 3 ]" 1 240 1 25 LEU HA 1 26 GLY H 3.500 . 3.900 3.576 3.546 3.599 . 0 0 "[ . 1 . 2 . 3 ]" 1 241 1 25 LEU HB2 1 26 GLY H 3.500 . 3.900 3.677 2.329 4.060 0.160 12 0 "[ . 1 . 2 . 3 ]" 1 242 1 25 LEU HB3 1 26 GLY H 3.500 . 3.900 2.707 1.984 3.635 . 0 0 "[ . 1 . 2 . 3 ]" 1 243 1 25 LEU HG 1 26 GLY H 3.500 . 3.900 3.614 3.074 4.296 0.396 31 0 "[ . 1 . 2 . 3 ]" 1 244 1 26 GLY QA 1 27 TRP H 3.500 . 4.900 2.531 2.255 2.920 . 0 0 "[ . 1 . 2 . 3 ]" 1 stop_ save_
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