NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
378629 | 1hiq | 1344 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hiq 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 234 _Distance_constraint_stats_list.Viol_count 244 _Distance_constraint_stats_list.Viol_total 121.558 _Distance_constraint_stats_list.Viol_max 0.168 _Distance_constraint_stats_list.Viol_rms 0.0184 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0052 _Distance_constraint_stats_list.Viol_average_violations_only 0.0498 _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 2 ILE 0.024 0.024 1 0 "[ . 1]" 1 3 VAL 0.250 0.055 1 0 "[ . 1]" 1 4 GLU 0.615 0.080 6 0 "[ . 1]" 1 5 GLN 1.539 0.168 3 0 "[ . 1]" 1 6 CYS 0.047 0.034 4 0 "[ . 1]" 1 7 CYS 1.424 0.168 3 0 "[ . 1]" 1 8 THR 0.335 0.080 6 0 "[ . 1]" 1 9 SER 0.028 0.028 5 0 "[ . 1]" 1 10 ILE 0.000 0.000 . 0 "[ . 1]" 1 11 CYS 0.012 0.012 6 0 "[ . 1]" 1 12 SER 0.172 0.077 8 0 "[ . 1]" 1 13 LEU 0.101 0.062 4 0 "[ . 1]" 1 14 TYR 0.357 0.081 2 0 "[ . 1]" 1 15 GLN 0.589 0.077 8 0 "[ . 1]" 1 16 LEU 0.593 0.081 9 0 "[ . 1]" 1 17 GLU 0.798 0.158 3 0 "[ . 1]" 1 18 ASN 0.521 0.068 3 0 "[ . 1]" 1 19 TYR 0.854 0.081 9 0 "[ . 1]" 1 20 CYS 0.705 0.158 3 0 "[ . 1]" 1 21 ASN 0.091 0.044 1 0 "[ . 1]" 2 2 VAL 0.148 0.067 1 0 "[ . 1]" 2 3 ASN 0.455 0.067 1 0 "[ . 1]" 2 4 GLN 0.823 0.082 7 0 "[ . 1]" 2 5 HIS 0.516 0.082 7 0 "[ . 1]" 2 6 LEU 0.853 0.145 1 0 "[ . 1]" 2 7 CYS 0.095 0.049 6 0 "[ . 1]" 2 8 GLY 0.486 0.084 3 0 "[ . 1]" 2 9 SER 0.934 0.092 10 0 "[ . 1]" 2 10 HIS 1.906 0.145 1 0 "[ . 1]" 2 11 LEU 0.213 0.082 6 0 "[ . 1]" 2 12 VAL 0.705 0.138 10 0 "[ . 1]" 2 13 GLU 1.403 0.123 6 0 "[ . 1]" 2 14 ALA 0.994 0.082 3 0 "[ . 1]" 2 15 LEU 1.404 0.143 5 0 "[ . 1]" 2 16 TYR 0.607 0.123 6 0 "[ . 1]" 2 17 LEU 0.543 0.082 3 0 "[ . 1]" 2 18 VAL 0.580 0.143 5 0 "[ . 1]" 2 19 CYS 0.061 0.028 4 0 "[ . 1]" 2 20 GLY 0.030 0.030 10 0 "[ . 1]" 2 21 GLU 0.159 0.083 4 0 "[ . 1]" 2 22 ARG 0.575 0.114 1 0 "[ . 1]" 2 23 GLY 0.735 0.114 1 0 "[ . 1]" 2 24 SER 0.453 0.104 6 0 "[ . 1]" 2 25 PHE 0.383 0.104 6 0 "[ . 1]" 2 26 TYR 0.115 0.058 4 0 "[ . 1]" 2 27 THR 0.015 0.015 7 0 "[ . 1]" 2 28 PRO 0.015 0.015 7 0 "[ . 1]" 2 29 LYS 0.026 0.026 6 0 "[ . 1]" 2 30 THR 0.026 0.026 6 0 "[ . 1]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 2 ILE H 1 3 VAL H . . 3.400 2.457 2.026 3.424 0.024 1 0 "[ . 1]" 1 2 1 2 ILE HA 1 3 VAL H . . 4.300 3.349 3.001 3.625 . 0 0 "[ . 1]" 1 3 1 2 ILE MD 1 19 TYR HB3 . . 5.300 3.865 3.139 4.612 . 0 0 "[ . 1]" 1 4 1 2 ILE MD 1 19 TYR HD1 . . 3.700 2.386 1.958 2.864 . 0 0 "[ . 1]" 1 5 1 2 ILE MG 1 3 VAL HA . . 4.400 3.485 3.099 3.689 . 0 0 "[ . 1]" 1 6 1 2 ILE MG 1 19 TYR HD1 . . 4.400 3.411 2.278 4.012 . 0 0 "[ . 1]" 1 7 1 3 VAL HA 1 4 GLU H . . 3.400 3.098 2.563 3.455 0.055 1 0 "[ . 1]" 1 8 1 3 VAL HA 1 6 CYS H . . 4.300 3.872 3.311 4.334 0.034 4 0 "[ . 1]" 1 9 1 3 VAL HA 2 11 LEU MD1 . . 6.100 2.900 1.915 5.320 . 0 0 "[ . 1]" 1 10 1 3 VAL HA 2 11 LEU MD2 . . 6.100 3.588 2.190 4.255 . 0 0 "[ . 1]" 1 11 1 3 VAL MG1 1 6 CYS H . . 7.000 5.564 4.830 6.011 . 0 0 "[ . 1]" 1 12 1 3 VAL MG2 1 6 CYS H . . 7.000 5.546 5.086 6.213 . 0 0 "[ . 1]" 1 13 1 4 GLU H 1 5 GLN H . . 4.300 2.761 1.842 3.382 . 0 0 "[ . 1]" 1 14 1 4 GLU HA 1 8 THR HB . . 4.300 4.217 3.557 4.380 0.080 6 0 "[ . 1]" 1 15 1 4 GLU HA 1 8 THR MG . . 5.300 4.418 4.023 4.948 . 0 0 "[ . 1]" 1 16 1 4 GLU HB2 1 5 GLN H . . 4.400 3.106 2.355 4.419 0.019 10 0 "[ . 1]" 1 17 1 4 GLU HB3 1 5 GLN H . . 4.400 3.598 2.337 4.441 0.041 10 0 "[ . 1]" 1 18 1 4 GLU HG2 1 5 GLN H . . 6.000 4.841 4.247 5.881 . 0 0 "[ . 1]" 1 19 1 4 GLU HG3 1 5 GLN H . . 6.000 4.538 3.785 5.570 . 0 0 "[ . 1]" 1 20 1 5 GLN H 1 6 CYS H . . 3.400 2.711 1.819 3.152 . 0 0 "[ . 1]" 1 21 1 5 GLN HA 1 6 CYS H . . 4.300 3.523 3.461 3.591 . 0 0 "[ . 1]" 1 22 1 5 GLN HA 1 7 CYS H . . 3.400 3.505 3.452 3.568 0.168 3 0 "[ . 1]" 1 23 1 5 GLN HA 1 8 THR H . . 4.300 3.785 3.398 4.195 . 0 0 "[ . 1]" 1 24 1 5 GLN HB3 1 6 CYS H . . 4.300 2.269 2.152 2.442 . 0 0 "[ . 1]" 1 25 1 5 GLN HB3 1 7 CYS H . . 4.400 4.437 4.404 4.462 0.062 8 0 "[ . 1]" 1 26 1 6 CYS H 1 7 CYS H . . 3.400 2.737 2.459 2.914 . 0 0 "[ . 1]" 1 27 1 6 CYS HA 1 7 CYS H . . 3.400 3.041 2.805 3.246 . 0 0 "[ . 1]" 1 28 1 6 CYS HA 1 11 CYS HB2 . . 5.100 4.119 2.206 4.830 . 0 0 "[ . 1]" 1 29 1 6 CYS HA 1 11 CYS HB3 . . 5.100 3.615 2.439 5.112 0.012 6 0 "[ . 1]" 1 30 1 6 CYS HB2 1 7 CYS H . . 4.300 3.866 3.605 4.105 . 0 0 "[ . 1]" 1 31 1 7 CYS HA 1 8 THR H . . 4.300 3.484 3.403 3.539 . 0 0 "[ . 1]" 1 32 1 7 CYS HB2 2 7 CYS H . . 6.000 4.705 3.014 5.247 . 0 0 "[ . 1]" 1 33 1 7 CYS HB3 1 8 THR H . . 4.300 2.475 2.094 2.751 . 0 0 "[ . 1]" 1 34 1 8 THR HA 1 9 SER H . . 4.300 3.381 2.246 3.581 . 0 0 "[ . 1]" 1 35 1 8 THR HB 1 9 SER H . . 4.300 3.874 3.703 4.328 0.028 5 0 "[ . 1]" 1 36 1 9 SER H 2 5 HIS HB3 . . 6.000 5.547 5.154 5.760 . 0 0 "[ . 1]" 1 37 1 9 SER HB2 1 10 ILE H . . 5.100 3.111 2.429 3.699 . 0 0 "[ . 1]" 1 38 1 9 SER HB3 1 10 ILE H . . 5.100 2.475 1.916 3.843 . 0 0 "[ . 1]" 1 39 1 10 ILE HA 1 11 CYS H . . 4.300 2.277 2.067 2.434 . 0 0 "[ . 1]" 1 40 1 10 ILE MD 2 3 ASN HB3 . . 4.400 3.294 2.397 3.933 . 0 0 "[ . 1]" 1 41 1 10 ILE MD 2 4 GLN HA . . 4.400 2.998 2.087 3.757 . 0 0 "[ . 1]" 1 42 1 10 ILE MG 2 3 ASN HA . . 4.400 2.075 1.862 2.365 . 0 0 "[ . 1]" 1 43 1 10 ILE MG 2 3 ASN HB2 . . 5.400 4.012 3.199 4.477 . 0 0 "[ . 1]" 1 44 1 10 ILE MG 2 3 ASN HB3 . . 5.400 3.028 2.096 3.837 . 0 0 "[ . 1]" 1 45 1 12 SER HA 1 13 LEU H . . 2.700 2.437 2.217 2.662 . 0 0 "[ . 1]" 1 46 1 12 SER HA 1 13 LEU HB2 . . 6.000 4.708 4.219 5.771 . 0 0 "[ . 1]" 1 47 1 12 SER HA 1 13 LEU HB3 . . 6.000 4.990 4.412 5.253 . 0 0 "[ . 1]" 1 48 1 12 SER HA 1 15 GLN HB2 . . 6.000 5.088 4.304 5.738 . 0 0 "[ . 1]" 1 49 1 12 SER HA 1 15 GLN HB3 . . 6.000 5.131 4.588 6.077 0.077 8 0 "[ . 1]" 1 50 1 12 SER HB2 1 13 LEU H . . 5.100 2.337 2.129 2.606 . 0 0 "[ . 1]" 1 51 1 12 SER HB2 1 13 LEU HB3 . . 6.000 4.228 3.874 4.617 . 0 0 "[ . 1]" 1 52 1 12 SER HB3 1 13 LEU H . . 5.100 3.730 3.583 3.920 . 0 0 "[ . 1]" 1 53 1 12 SER HB3 1 13 LEU HB3 . . 6.000 5.907 5.597 6.062 0.062 4 0 "[ . 1]" 1 54 1 13 LEU H 1 14 TYR H . . 3.400 2.825 2.570 3.380 . 0 0 "[ . 1]" 1 55 1 13 LEU HA 1 14 TYR H . . 4.300 3.487 3.171 3.642 . 0 0 "[ . 1]" 1 56 1 13 LEU HA 1 16 LEU H . . 4.300 3.758 3.427 4.239 . 0 0 "[ . 1]" 1 57 1 13 LEU HA 1 16 LEU HB2 . . 5.100 3.102 2.679 3.641 . 0 0 "[ . 1]" 1 58 1 13 LEU HA 1 16 LEU HB3 . . 5.100 3.083 2.352 5.026 . 0 0 "[ . 1]" 1 59 1 13 LEU HB2 1 14 TYR H . . 4.400 3.881 3.407 4.423 0.023 10 0 "[ . 1]" 1 60 1 13 LEU HB2 1 14 TYR HA . . 6.000 5.608 5.002 5.981 . 0 0 "[ . 1]" 1 61 1 13 LEU HB3 1 14 TYR H . . 4.400 2.853 2.154 4.242 . 0 0 "[ . 1]" 1 62 1 13 LEU HB3 1 14 TYR HA . . 6.000 4.496 3.975 5.829 . 0 0 "[ . 1]" 1 63 1 13 LEU MD2 2 18 VAL HB . . 7.000 5.719 4.616 6.152 . 0 0 "[ . 1]" 1 64 1 13 LEU HG 1 14 TYR HA . . 6.000 5.008 3.392 5.965 . 0 0 "[ . 1]" 1 65 1 14 TYR HA 1 15 GLN H . . 4.300 3.570 3.523 3.611 . 0 0 "[ . 1]" 1 66 1 14 TYR HA 1 17 GLU H . . 3.400 3.383 3.133 3.481 0.081 2 0 "[ . 1]" 1 67 1 14 TYR HA 1 17 GLU HB2 . . 5.100 3.445 2.493 4.359 . 0 0 "[ . 1]" 1 68 1 14 TYR HA 1 17 GLU HB3 . . 5.100 3.921 2.185 5.124 0.024 9 0 "[ . 1]" 1 69 1 14 TYR HB2 1 15 GLN H . . 6.000 3.696 3.370 3.922 . 0 0 "[ . 1]" 1 70 1 14 TYR HB3 1 15 GLN H . . 6.000 2.404 2.083 2.656 . 0 0 "[ . 1]" 1 71 1 15 GLN H 1 16 LEU H . . 3.400 2.775 2.557 2.916 . 0 0 "[ . 1]" 1 72 1 15 GLN HA 1 16 LEU H . . 3.400 3.412 3.083 3.468 0.068 7 0 "[ . 1]" 1 73 1 15 GLN HA 1 18 ASN H . . 4.300 3.984 3.333 4.359 0.059 8 0 "[ . 1]" 1 74 1 15 GLN HA 1 18 ASN HB2 . . 5.100 3.857 2.059 4.701 . 0 0 "[ . 1]" 1 75 1 15 GLN HB2 1 16 LEU H . . 5.100 3.411 2.215 4.052 . 0 0 "[ . 1]" 1 76 1 15 GLN HB3 1 16 LEU H . . 5.100 2.773 2.199 4.297 . 0 0 "[ . 1]" 1 77 1 16 LEU HA 1 19 TYR H . . 4.300 4.207 3.965 4.381 0.081 9 0 "[ . 1]" 1 78 1 16 LEU HB2 1 17 GLU H . . 5.100 3.485 2.319 3.815 . 0 0 "[ . 1]" 1 79 1 16 LEU HB3 1 17 GLU H . . 5.100 2.445 1.908 3.200 . 0 0 "[ . 1]" 1 80 1 16 LEU HB3 2 18 VAL MG2 . . 5.300 3.738 2.442 4.330 . 0 0 "[ . 1]" 1 81 1 16 LEU MD1 2 18 VAL H . . 6.100 4.493 3.859 5.293 . 0 0 "[ . 1]" 1 82 1 16 LEU MD2 2 18 VAL H . . 6.100 4.322 3.826 5.618 . 0 0 "[ . 1]" 1 83 1 16 LEU MD2 2 18 VAL MG2 . . 4.700 2.582 2.084 3.159 . 0 0 "[ . 1]" 1 84 1 17 GLU H 1 18 ASN H . . 3.400 3.012 2.593 3.312 . 0 0 "[ . 1]" 1 85 1 17 GLU HA 1 18 ASN H . . 4.300 3.410 2.807 3.544 . 0 0 "[ . 1]" 1 86 1 17 GLU HA 1 20 CYS H . . 3.400 3.443 3.387 3.558 0.158 3 0 "[ . 1]" 1 87 1 17 GLU HA 1 20 CYS HB2 . . 6.000 4.055 2.104 6.010 0.010 3 0 "[ . 1]" 1 88 1 17 GLU HA 1 20 CYS HB3 . . 6.000 4.405 2.225 5.578 . 0 0 "[ . 1]" 1 89 1 17 GLU HB2 1 18 ASN H . . 6.000 3.253 2.510 4.444 . 0 0 "[ . 1]" 1 90 1 17 GLU HB3 1 18 ASN H . . 6.000 3.433 2.436 4.103 . 0 0 "[ . 1]" 1 91 1 17 GLU HG3 2 18 VAL MG1 . . 5.300 3.851 2.436 4.958 . 0 0 "[ . 1]" 1 92 1 18 ASN H 1 19 TYR H . . 3.400 2.858 1.730 3.148 . 0 0 "[ . 1]" 1 93 1 18 ASN HA 1 19 TYR H . . 3.400 3.400 2.938 3.468 0.068 3 0 "[ . 1]" 1 94 1 18 ASN HB2 1 19 TYR H . . 6.000 3.688 2.666 4.048 . 0 0 "[ . 1]" 1 95 1 18 ASN HB3 1 19 TYR H . . 6.000 3.207 2.443 4.430 . 0 0 "[ . 1]" 1 96 1 19 TYR H 1 20 CYS H . . 2.700 2.515 1.794 2.745 0.045 9 0 "[ . 1]" 1 97 1 19 TYR H 2 15 LEU MD2 . . 5.300 4.422 4.313 4.579 . 0 0 "[ . 1]" 1 98 1 19 TYR HA 1 20 CYS H . . 4.300 3.496 3.455 3.569 . 0 0 "[ . 1]" 1 99 1 19 TYR HB2 1 20 CYS H . . 5.100 2.310 1.961 2.800 . 0 0 "[ . 1]" 1 100 1 19 TYR HB2 2 15 LEU MD2 . . 5.100 2.358 2.094 3.058 . 0 0 "[ . 1]" 1 101 1 19 TYR HB3 1 20 CYS H . . 5.100 3.481 3.218 3.913 . 0 0 "[ . 1]" 1 102 1 19 TYR HB3 2 15 LEU HB2 . . 6.000 5.988 5.885 6.041 0.041 4 0 "[ . 1]" 1 103 1 19 TYR HB3 2 15 LEU HB3 . . 6.000 5.121 4.353 5.875 . 0 0 "[ . 1]" 1 104 1 19 TYR HB3 2 15 LEU MD2 . . 5.100 2.255 1.862 3.489 . 0 0 "[ . 1]" 1 105 1 20 CYS H 2 19 CYS HB2 . . 4.400 4.131 3.338 4.428 0.028 4 0 "[ . 1]" 1 106 1 20 CYS HA 1 21 ASN H . . 3.400 2.747 2.240 3.444 0.044 1 0 "[ . 1]" 1 107 1 20 CYS HB2 1 21 ASN H . . 6.000 3.307 1.993 4.516 . 0 0 "[ . 1]" 1 108 1 20 CYS HB3 1 21 ASN H . . 6.000 3.042 1.988 4.378 . 0 0 "[ . 1]" 1 109 2 2 VAL HA 2 3 ASN H . . 2.700 2.361 2.252 2.527 . 0 0 "[ . 1]" 1 110 2 2 VAL HB 2 3 ASN H . . 4.300 3.982 3.543 4.367 0.067 1 0 "[ . 1]" 1 111 2 2 VAL MG1 2 3 ASN H . . 6.100 3.370 1.813 4.086 . 0 0 "[ . 1]" 1 112 2 3 ASN HA 2 4 GLN H . . 2.700 2.472 2.225 2.717 0.017 4 0 "[ . 1]" 1 113 2 3 ASN HB3 2 4 GLN H . . 4.300 4.308 4.111 4.363 0.063 9 0 "[ . 1]" 1 114 2 4 GLN H 2 5 HIS H . . 4.300 4.352 4.321 4.382 0.082 7 0 "[ . 1]" 1 115 2 4 GLN HA 2 5 HIS H . . 2.700 2.436 2.226 2.668 . 0 0 "[ . 1]" 1 116 2 4 GLN HB3 2 5 HIS H . . 4.300 3.492 2.832 3.901 . 0 0 "[ . 1]" 1 117 2 5 HIS HA 2 6 LEU H . . 3.400 2.192 2.088 2.316 . 0 0 "[ . 1]" 1 118 2 5 HIS HB3 2 6 LEU H . . 3.400 2.831 2.156 3.325 . 0 0 "[ . 1]" 1 119 2 6 LEU HA 2 7 CYS H . . 3.400 2.458 2.029 3.446 0.046 2 0 "[ . 1]" 1 120 2 6 LEU HA 2 10 HIS H . . 4.300 4.357 4.135 4.445 0.145 1 0 "[ . 1]" 1 121 2 6 LEU MD1 2 7 CYS H . . 7.000 4.834 3.872 5.646 . 0 0 "[ . 1]" 1 122 2 6 LEU MD1 2 11 LEU HA . . 6.100 4.266 3.371 4.948 . 0 0 "[ . 1]" 1 123 2 6 LEU MD2 2 7 CYS H . . 7.000 4.516 2.768 5.712 . 0 0 "[ . 1]" 1 124 2 6 LEU MD2 2 11 LEU HA . . 6.100 3.968 2.327 5.512 . 0 0 "[ . 1]" 1 125 2 7 CYS H 2 10 HIS HB2 . . 6.000 3.477 2.575 4.343 . 0 0 "[ . 1]" 1 126 2 7 CYS H 2 10 HIS HB3 . . 6.000 4.834 3.895 6.049 0.049 6 0 "[ . 1]" 1 127 2 7 CYS HB2 2 8 GLY H . . 6.000 3.790 2.056 4.503 . 0 0 "[ . 1]" 1 128 2 7 CYS HB3 2 8 GLY H . . 6.000 3.467 1.920 4.353 . 0 0 "[ . 1]" 1 129 2 8 GLY HA2 2 9 SER H . . 3.400 3.445 3.416 3.484 0.084 3 0 "[ . 1]" 1 130 2 8 GLY HA3 2 9 SER H . . 2.700 2.304 2.181 2.605 . 0 0 "[ . 1]" 1 131 2 8 GLY HA3 2 10 HIS H . . 4.300 4.058 3.524 4.319 0.019 9 0 "[ . 1]" 1 132 2 9 SER H 2 10 HIS H . . 4.300 2.103 1.837 2.836 . 0 0 "[ . 1]" 1 133 2 9 SER HA 2 10 HIS H . . 3.400 3.348 2.909 3.492 0.092 10 0 "[ . 1]" 1 134 2 9 SER HA 2 12 VAL H . . 4.300 3.719 3.237 4.080 . 0 0 "[ . 1]" 1 135 2 9 SER HA 2 12 VAL HB . . 4.400 3.171 2.360 4.325 . 0 0 "[ . 1]" 1 136 2 9 SER HB2 2 12 VAL HB . . 6.100 4.711 2.982 5.383 . 0 0 "[ . 1]" 1 137 2 9 SER HB3 2 10 HIS H . . 4.300 3.822 3.021 4.342 0.042 6 0 "[ . 1]" 1 138 2 9 SER HB3 2 12 VAL HB . . 6.100 5.014 3.972 6.114 0.014 9 0 "[ . 1]" 1 139 2 10 HIS H 2 11 LEU H . . 3.400 2.983 2.112 3.482 0.082 6 0 "[ . 1]" 1 140 2 10 HIS HA 2 13 GLU HB2 . . 4.400 3.284 2.658 3.870 . 0 0 "[ . 1]" 1 141 2 10 HIS HA 2 13 GLU HB3 . . 4.400 3.355 2.469 4.500 0.100 6 0 "[ . 1]" 1 142 2 10 HIS HA 2 13 GLU HG2 . . 5.100 4.676 4.078 5.169 0.069 7 0 "[ . 1]" 1 143 2 10 HIS HA 2 13 GLU HG3 . . 5.100 4.333 3.743 5.164 0.064 3 0 "[ . 1]" 1 144 2 10 HIS HB2 2 11 LEU H . . 3.400 2.622 2.118 3.480 0.080 8 0 "[ . 1]" 1 145 2 11 LEU HA 2 14 ALA H . . 3.400 3.237 3.026 3.438 0.038 4 0 "[ . 1]" 1 146 2 11 LEU HA 2 14 ALA MB . . 3.700 2.509 2.176 2.887 . 0 0 "[ . 1]" 1 147 2 11 LEU HB2 2 12 VAL H . . 3.400 2.565 2.152 2.891 . 0 0 "[ . 1]" 1 148 2 12 VAL H 2 13 GLU H . . 4.300 2.824 2.642 2.996 . 0 0 "[ . 1]" 1 149 2 12 VAL HA 2 13 GLU H . . 3.400 3.438 3.404 3.469 0.069 10 0 "[ . 1]" 1 150 2 12 VAL HA 2 15 LEU H . . 4.300 3.856 3.594 4.253 . 0 0 "[ . 1]" 1 151 2 12 VAL HA 2 15 LEU HB2 . . 5.100 2.840 2.146 3.597 . 0 0 "[ . 1]" 1 152 2 12 VAL HA 2 15 LEU HB3 . . 5.100 4.074 2.475 5.115 0.015 7 0 "[ . 1]" 1 153 2 12 VAL HA 2 15 LEU MD1 . . 5.400 2.374 1.908 3.649 . 0 0 "[ . 1]" 1 154 2 12 VAL HA 2 15 LEU MD2 . . 5.400 4.408 2.299 5.097 . 0 0 "[ . 1]" 1 155 2 12 VAL HA 2 15 LEU HG . . 4.300 4.210 3.639 4.438 0.138 10 0 "[ . 1]" 1 156 2 12 VAL HB 2 13 GLU H . . 3.400 2.569 2.213 3.436 0.036 9 0 "[ . 1]" 1 157 2 12 VAL MG1 2 13 GLU HA . . 7.000 3.677 3.117 4.177 . 0 0 "[ . 1]" 1 158 2 12 VAL MG2 2 13 GLU HA . . 7.000 5.298 4.098 5.524 . 0 0 "[ . 1]" 1 159 2 13 GLU H 2 14 ALA MB . . 5.300 4.398 4.150 4.702 . 0 0 "[ . 1]" 1 160 2 13 GLU HA 2 14 ALA H . . 4.300 3.562 3.493 3.613 . 0 0 "[ . 1]" 1 161 2 13 GLU HA 2 16 TYR H . . 3.400 3.455 3.373 3.523 0.123 6 0 "[ . 1]" 1 162 2 13 GLU HA 2 16 TYR HB2 . . 4.400 3.591 2.996 4.083 . 0 0 "[ . 1]" 1 163 2 13 GLU HA 2 16 TYR HB3 . . 4.400 2.707 2.261 3.201 . 0 0 "[ . 1]" 1 164 2 13 GLU HB3 2 14 ALA H . . 3.400 2.688 2.252 3.326 . 0 0 "[ . 1]" 1 165 2 14 ALA H 2 15 LEU H . . 3.400 2.776 2.643 2.928 . 0 0 "[ . 1]" 1 166 2 14 ALA HA 2 15 LEU H . . 3.400 3.381 2.996 3.473 0.073 3 0 "[ . 1]" 1 167 2 14 ALA HA 2 17 LEU H . . 3.400 3.422 3.128 3.482 0.082 3 0 "[ . 1]" 1 168 2 14 ALA HA 2 17 LEU QB . . 4.400 2.619 2.149 3.305 . 0 0 "[ . 1]" 1 169 2 14 ALA MB 2 15 LEU H . . 4.400 2.609 2.295 3.532 . 0 0 "[ . 1]" 1 170 2 15 LEU HA 2 16 TYR H . . 4.300 3.582 3.551 3.644 . 0 0 "[ . 1]" 1 171 2 15 LEU HA 2 18 VAL H . . 3.400 3.441 3.379 3.543 0.143 5 0 "[ . 1]" 1 172 2 15 LEU HA 2 18 VAL HB . . 3.400 3.216 2.935 3.472 0.072 8 0 "[ . 1]" 1 173 2 15 LEU HA 2 18 VAL MG1 . . 5.400 4.600 4.317 4.962 . 0 0 "[ . 1]" 1 174 2 15 LEU HA 2 18 VAL MG2 . . 5.400 4.061 3.347 4.439 . 0 0 "[ . 1]" 1 175 2 15 LEU HA 2 19 CYS H . . 4.300 3.111 2.190 3.903 . 0 0 "[ . 1]" 1 176 2 15 LEU HB2 2 16 TYR H . . 5.100 2.549 2.138 3.431 . 0 0 "[ . 1]" 1 177 2 15 LEU HB2 2 18 VAL MG1 . . 8.700 7.074 6.810 7.500 . 0 0 "[ . 1]" 1 178 2 15 LEU HB2 2 18 VAL MG2 . . 8.700 6.299 5.600 6.745 . 0 0 "[ . 1]" 1 179 2 15 LEU HB2 2 19 CYS HB2 . . 7.700 6.181 4.182 7.185 . 0 0 "[ . 1]" 1 180 2 15 LEU HB3 2 16 TYR H . . 5.100 2.964 2.388 3.590 . 0 0 "[ . 1]" 1 181 2 15 LEU HB3 2 18 VAL MG1 . . 8.700 6.501 6.095 6.941 . 0 0 "[ . 1]" 1 182 2 15 LEU HB3 2 18 VAL MG2 . . 8.700 6.265 5.824 6.638 . 0 0 "[ . 1]" 1 183 2 15 LEU HB3 2 19 CYS HB2 . . 7.700 4.816 2.817 6.349 . 0 0 "[ . 1]" 1 184 2 15 LEU HB3 2 19 CYS HB3 . . 7.700 5.939 3.426 7.615 . 0 0 "[ . 1]" 1 185 2 15 LEU MD1 2 19 CYS H . . 7.000 5.839 5.296 6.355 . 0 0 "[ . 1]" 1 186 2 16 TYR H 2 17 LEU H . . 4.300 2.923 2.718 3.101 . 0 0 "[ . 1]" 1 187 2 16 TYR HA 2 17 LEU H . . 4.300 3.504 3.442 3.572 . 0 0 "[ . 1]" 1 188 2 16 TYR HB3 2 17 LEU H . . 3.400 2.593 2.248 2.943 . 0 0 "[ . 1]" 1 189 2 16 TYR QD 2 17 LEU QB . . 4.300 3.053 2.767 3.541 . 0 0 "[ . 1]" 1 190 2 16 TYR QD 2 17 LEU MD1 . . 5.400 3.895 3.472 4.505 . 0 0 "[ . 1]" 1 191 2 16 TYR QD 2 17 LEU MD2 . . 5.400 4.709 4.485 5.067 . 0 0 "[ . 1]" 1 192 2 17 LEU H 2 18 VAL H . . 4.300 2.784 2.474 3.069 . 0 0 "[ . 1]" 1 193 2 17 LEU HA 2 18 VAL H . . 4.300 3.556 3.513 3.610 . 0 0 "[ . 1]" 1 194 2 17 LEU QB 2 18 VAL H . . 3.400 2.722 2.495 3.052 . 0 0 "[ . 1]" 1 195 2 17 LEU HG 2 18 VAL H . . 4.300 4.041 3.725 4.355 0.055 5 0 "[ . 1]" 1 196 2 18 VAL H 2 19 CYS H . . 3.400 2.637 2.381 2.948 . 0 0 "[ . 1]" 1 197 2 18 VAL HA 2 19 CYS H . . 4.300 3.568 3.483 3.615 . 0 0 "[ . 1]" 1 198 2 18 VAL HB 2 19 CYS H . . 3.400 2.194 1.967 2.500 . 0 0 "[ . 1]" 1 199 2 18 VAL MG1 2 19 CYS H . . 3.400 2.999 2.698 3.289 . 0 0 "[ . 1]" 1 200 2 18 VAL MG1 2 19 CYS HA . . 7.000 3.812 3.217 4.075 . 0 0 "[ . 1]" 1 201 2 18 VAL MG1 2 19 CYS HB2 . . 6.100 3.752 3.252 4.676 . 0 0 "[ . 1]" 1 202 2 18 VAL MG2 2 19 CYS H . . 7.000 3.734 3.576 3.928 . 0 0 "[ . 1]" 1 203 2 18 VAL MG2 2 19 CYS HB2 . . 6.100 5.424 5.068 5.596 . 0 0 "[ . 1]" 1 204 2 19 CYS H 2 20 GLY H . . 3.400 2.661 1.921 3.371 . 0 0 "[ . 1]" 1 205 2 19 CYS HB2 2 20 GLY H . . 6.000 2.891 1.779 4.377 . 0 0 "[ . 1]" 1 206 2 19 CYS HB3 2 20 GLY H . . 6.000 3.569 2.633 4.368 . 0 0 "[ . 1]" 1 207 2 20 GLY HA2 2 21 GLU H . . 4.300 2.949 2.147 3.524 . 0 0 "[ . 1]" 1 208 2 20 GLY HA2 2 22 ARG H . . 5.100 4.365 3.583 5.079 . 0 0 "[ . 1]" 1 209 2 20 GLY HA3 2 21 GLU H . . 4.300 2.628 2.112 3.404 . 0 0 "[ . 1]" 1 210 2 20 GLY HA3 2 22 ARG H . . 5.100 4.189 3.374 5.130 0.030 10 0 "[ . 1]" 1 211 2 21 GLU H 2 22 ARG H . . 3.400 2.802 1.976 3.418 0.018 10 0 "[ . 1]" 1 212 2 21 GLU HA 2 22 ARG H . . 3.400 2.807 2.215 3.442 0.042 7 0 "[ . 1]" 1 213 2 21 GLU HA 2 23 GLY H . . 4.300 3.723 3.127 4.383 0.083 4 0 "[ . 1]" 1 214 2 21 GLU HB2 2 22 ARG H . . 5.100 4.166 2.484 4.527 . 0 0 "[ . 1]" 1 215 2 21 GLU HB3 2 22 ARG H . . 5.100 4.127 2.279 4.644 . 0 0 "[ . 1]" 1 216 2 22 ARG H 2 23 GLY H . . 3.400 2.869 2.187 3.338 . 0 0 "[ . 1]" 1 217 2 22 ARG HA 2 23 GLY H . . 2.700 2.586 2.403 2.779 0.079 3 0 "[ . 1]" 1 218 2 22 ARG HB3 2 23 GLY H . . 4.300 4.334 4.252 4.414 0.114 1 0 "[ . 1]" 1 219 2 23 GLY HA2 2 24 SER H . . 3.400 3.002 2.214 3.448 0.048 8 0 "[ . 1]" 1 220 2 23 GLY HA3 2 24 SER H . . 3.400 2.653 2.152 3.476 0.076 9 0 "[ . 1]" 1 221 2 24 SER HA 2 25 PHE H . . 3.400 2.605 2.068 3.504 0.104 6 0 "[ . 1]" 1 222 2 24 SER HB3 2 25 PHE H . . 4.300 3.592 2.084 4.361 0.061 9 0 "[ . 1]" 1 223 2 25 PHE H 2 26 TYR H . . 4.300 3.071 1.721 3.747 . 0 0 "[ . 1]" 1 224 2 25 PHE HA 2 26 TYR H . . 3.400 2.786 2.179 3.458 0.058 4 0 "[ . 1]" 1 225 2 25 PHE HB2 2 26 TYR H . . 5.100 3.790 1.794 4.630 . 0 0 "[ . 1]" 1 226 2 25 PHE HB3 2 26 TYR H . . 5.100 3.827 2.156 4.739 . 0 0 "[ . 1]" 1 227 2 26 TYR HA 2 27 THR H . . 2.700 2.293 2.048 2.650 . 0 0 "[ . 1]" 1 228 2 27 THR HB 2 28 PRO HD2 . . 5.100 4.351 3.440 4.996 . 0 0 "[ . 1]" 1 229 2 27 THR HB 2 28 PRO HD3 . . 5.100 4.326 2.232 5.115 0.015 7 0 "[ . 1]" 1 230 2 27 THR MG 2 28 PRO HD2 . . 6.100 4.409 2.000 5.007 . 0 0 "[ . 1]" 1 231 2 27 THR MG 2 28 PRO HD3 . . 6.100 4.281 2.723 4.900 . 0 0 "[ . 1]" 1 232 2 28 PRO HD2 2 29 LYS H . . 6.000 4.370 2.217 5.735 . 0 0 "[ . 1]" 1 233 2 28 PRO HD3 2 29 LYS H . . 6.000 4.920 3.776 5.631 . 0 0 "[ . 1]" 1 234 2 29 LYS HA 2 30 THR H . . 2.700 2.463 2.183 2.726 0.026 6 0 "[ . 1]" 1 stop_ save_
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