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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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408805 |
1z2t ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1z2t 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 122 _Distance_constraint_stats_list.Viol_count 300 _Distance_constraint_stats_list.Viol_total 1023.617 _Distance_constraint_stats_list.Viol_max 1.011 _Distance_constraint_stats_list.Viol_rms 0.0923 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0146 _Distance_constraint_stats_list.Viol_average_violations_only 0.1422 _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 3 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 5 PHE 0.302 0.302 14 0 "[ . 1 . 2 ]" 1 6 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 7 LEU 0.305 0.302 14 0 "[ . 1 . 2 ]" 1 8 VAL 0.084 0.023 5 0 "[ . 1 . 2 ]" 1 9 LEU 9.822 0.604 12 3 "[ * . 1 + . - 2 ]" 1 10 PHE 0.894 0.051 10 0 "[ . 1 . 2 ]" 1 11 VAL 10.327 0.604 12 3 "[ * . 1 + . - 2 ]" 1 12 LYS 19.627 1.011 16 20 "[****-*** 1* ***+**** ***]" 1 13 ARG 9.119 0.912 12 3 "[ . *- + . 2 ]" 1 14 TYR 22.632 1.011 16 23 "[****-**********+**** ***]" 1 15 VAL 7.987 0.778 12 3 "[ . *- + . 2 ]" 1 16 ARG 1.699 0.276 4 0 "[ . 1 . 2 ]" 1 17 LYS 1.750 0.417 3 0 "[ . 1 . 2 ]" 1 18 MET 0.028 0.016 21 0 "[ . 1 . 2 ]" 1 19 ARG 0.001 0.001 2 0 "[ . 1 . 2 ]" 1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 22 LYS 0.121 0.121 13 0 "[ . 1 . 2 ]" 1 23 LEU 0.121 0.121 13 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 3 LYS H 1 3 LYS QB . . 3.500 2.633 2.008 3.100 . 0 0 "[ . 1 . 2 ]" 1 2 1 3 LYS HA 1 4 GLY H . . 4.500 2.660 2.178 3.640 . 0 0 "[ . 1 . 2 ]" 1 3 1 3 LYS QB 1 4 GLY H . . 4.500 3.179 2.064 4.072 . 0 0 "[ . 1 . 2 ]" 1 4 1 4 GLY H 1 5 PHE H . . 3.500 2.624 1.984 2.998 . 0 0 "[ . 1 . 2 ]" 1 5 1 4 GLY HA2 1 5 PHE H . . 4.500 3.187 2.344 3.645 . 0 0 "[ . 1 . 2 ]" 1 6 1 4 GLY HA3 1 5 PHE H . . 4.500 3.022 2.323 3.644 . 0 0 "[ . 1 . 2 ]" 1 7 1 5 PHE H 1 5 PHE QB . . 3.500 2.467 1.929 2.989 . 0 0 "[ . 1 . 2 ]" 1 8 1 5 PHE H 1 6 ARG H . . 6.000 3.942 1.965 4.662 . 0 0 "[ . 1 . 2 ]" 1 9 1 5 PHE H 1 7 LEU H . . 6.000 4.875 3.373 6.302 0.302 14 0 "[ . 1 . 2 ]" 1 10 1 6 ARG H 1 6 ARG QB . . 3.500 2.613 2.001 3.127 . 0 0 "[ . 1 . 2 ]" 1 11 1 6 ARG H 1 6 ARG QG . . 4.500 3.187 1.929 4.015 . 0 0 "[ . 1 . 2 ]" 1 12 1 6 ARG H 1 7 LEU H . . 3.500 2.401 1.895 2.985 . 0 0 "[ . 1 . 2 ]" 1 13 1 6 ARG HA 1 9 LEU QB . . 3.500 2.509 2.088 2.831 . 0 0 "[ . 1 . 2 ]" 1 14 1 6 ARG HA 1 10 PHE H . . 6.000 4.530 4.239 4.771 . 0 0 "[ . 1 . 2 ]" 1 15 1 7 LEU H 1 7 LEU QB . . 3.500 2.095 1.961 2.326 . 0 0 "[ . 1 . 2 ]" 1 16 1 7 LEU H 1 8 VAL H . . 4.500 2.706 2.205 2.986 . 0 0 "[ . 1 . 2 ]" 1 17 1 7 LEU H 1 9 LEU H . . 6.000 3.883 3.151 4.649 . 0 0 "[ . 1 . 2 ]" 1 18 1 7 LEU HA 1 8 VAL H . . 6.000 3.614 3.439 3.638 . 0 0 "[ . 1 . 2 ]" 1 19 1 7 LEU HA 1 10 PHE H . . 4.500 3.113 2.972 3.375 . 0 0 "[ . 1 . 2 ]" 1 20 1 7 LEU HA 1 11 VAL H . . 4.500 4.465 4.162 4.501 0.001 10 0 "[ . 1 . 2 ]" 1 21 1 8 VAL H 1 9 LEU H . . 3.500 2.686 2.242 2.937 . 0 0 "[ . 1 . 2 ]" 1 22 1 8 VAL H 1 10 PHE H . . 4.500 3.908 3.680 4.080 . 0 0 "[ . 1 . 2 ]" 1 23 1 8 VAL HA 1 9 LEU H . . 4.500 3.558 3.460 3.641 . 0 0 "[ . 1 . 2 ]" 1 24 1 8 VAL HA 1 9 LEU QB . . 6.000 5.279 5.255 5.290 . 0 0 "[ . 1 . 2 ]" 1 25 1 8 VAL HA 1 11 VAL H . . 4.500 3.228 3.041 3.440 . 0 0 "[ . 1 . 2 ]" 1 26 1 8 VAL HA 1 11 VAL HB . . 3.500 2.820 2.498 3.258 . 0 0 "[ . 1 . 2 ]" 1 27 1 8 VAL HA 1 12 LYS H . . 4.500 4.502 4.497 4.510 0.010 12 0 "[ . 1 . 2 ]" 1 28 1 8 VAL HB 1 9 LEU H . . 3.500 2.917 2.271 3.523 0.023 5 0 "[ . 1 . 2 ]" 1 29 1 9 LEU H 1 9 LEU QB . . 3.500 2.058 1.996 2.180 . 0 0 "[ . 1 . 2 ]" 1 30 1 9 LEU H 1 9 LEU HG . . 4.500 3.270 3.163 3.396 . 0 0 "[ . 1 . 2 ]" 1 31 1 9 LEU H 1 10 PHE H . . 3.500 2.432 2.182 2.735 . 0 0 "[ . 1 . 2 ]" 1 32 1 9 LEU H 1 11 VAL H . . 3.500 3.893 3.682 4.104 0.604 12 3 "[ * . 1 + . - 2 ]" 1 33 1 9 LEU HA 1 10 PHE H . . 3.500 3.513 3.472 3.551 0.051 10 0 "[ . 1 . 2 ]" 1 34 1 9 LEU HA 1 12 LYS H . . 3.500 3.438 3.366 3.505 0.005 12 0 "[ . 1 . 2 ]" 1 35 1 9 LEU HA 1 12 LYS QB . . 3.500 3.129 2.830 3.217 . 0 0 "[ . 1 . 2 ]" 1 36 1 10 PHE H 1 11 VAL H . . 3.500 2.380 2.217 2.456 . 0 0 "[ . 1 . 2 ]" 1 37 1 10 PHE HA 1 11 VAL H . . 3.500 3.507 3.492 3.522 0.022 8 0 "[ . 1 . 2 ]" 1 38 1 10 PHE HA 1 12 LYS H . . 4.500 4.279 3.666 4.507 0.007 8 0 "[ . 1 . 2 ]" 1 39 1 10 PHE HA 1 13 ARG H . . 4.500 3.381 3.221 3.500 . 0 0 "[ . 1 . 2 ]" 1 40 1 10 PHE HA 1 13 ARG QB . . 3.500 2.275 2.029 2.834 . 0 0 "[ . 1 . 2 ]" 1 41 1 10 PHE HA 1 14 TYR H . . 4.500 4.513 4.503 4.524 0.024 13 0 "[ . 1 . 2 ]" 1 42 1 10 PHE QB 1 11 VAL H . . 3.500 2.929 2.844 2.990 . 0 0 "[ . 1 . 2 ]" 1 43 1 11 VAL H 1 11 VAL HB . . 3.500 2.270 2.134 2.458 . 0 0 "[ . 1 . 2 ]" 1 44 1 11 VAL H 1 12 LYS H . . 3.500 2.438 2.260 2.533 . 0 0 "[ . 1 . 2 ]" 1 45 1 11 VAL H 1 13 ARG H . . 4.500 3.661 3.516 3.897 . 0 0 "[ . 1 . 2 ]" 1 46 1 11 VAL HA 1 14 TYR H . . 3.500 3.343 3.097 3.532 0.032 2 0 "[ . 1 . 2 ]" 1 47 1 11 VAL HA 1 14 TYR QB . . 4.500 2.953 1.974 3.689 . 0 0 "[ . 1 . 2 ]" 1 48 1 11 VAL HA 1 14 TYR QD . . 4.500 2.020 1.980 2.252 . 0 0 "[ . 1 . 2 ]" 1 49 1 11 VAL HA 1 15 VAL H . . 4.500 4.526 4.506 4.540 0.040 11 0 "[ . 1 . 2 ]" 1 50 1 12 LYS H 1 12 LYS QB . . 3.500 2.136 2.026 2.408 . 0 0 "[ . 1 . 2 ]" 1 51 1 12 LYS H 1 13 ARG H . . 3.500 2.510 1.958 2.584 . 0 0 "[ . 1 . 2 ]" 1 52 1 12 LYS H 1 14 TYR H . . 3.500 4.255 3.467 4.511 1.011 16 20 "[****-*** 1* ***+**** ***]" 1 53 1 12 LYS HA 1 12 LYS QD . . 4.500 2.564 1.993 2.985 . 0 0 "[ . 1 . 2 ]" 1 54 1 12 LYS HA 1 12 LYS QG . . 3.500 2.259 1.987 2.669 . 0 0 "[ . 1 . 2 ]" 1 55 1 12 LYS HA 1 13 ARG H . . 4.500 3.380 3.281 3.585 . 0 0 "[ . 1 . 2 ]" 1 56 1 12 LYS HA 1 15 VAL H . . 3.500 3.463 3.131 3.532 0.032 17 0 "[ . 1 . 2 ]" 1 57 1 12 LYS HA 1 16 ARG H . . 4.500 4.287 3.710 4.776 0.276 4 0 "[ . 1 . 2 ]" 1 58 1 12 LYS QB 1 13 ARG H . . 4.500 3.362 2.811 3.558 . 0 0 "[ . 1 . 2 ]" 1 59 1 13 ARG H 1 13 ARG QB . . 3.500 2.155 2.033 2.386 . 0 0 "[ . 1 . 2 ]" 1 60 1 13 ARG H 1 13 ARG QD . . 4.500 3.087 2.733 3.219 . 0 0 "[ . 1 . 2 ]" 1 61 1 13 ARG H 1 13 ARG QG . . 4.500 3.684 2.434 3.989 . 0 0 "[ . 1 . 2 ]" 1 62 1 13 ARG H 1 14 TYR H . . 3.500 2.291 2.099 2.512 . 0 0 "[ . 1 . 2 ]" 1 63 1 13 ARG H 1 14 TYR QD . . 4.500 4.335 3.774 5.412 0.912 12 3 "[ . -* + . 2 ]" 1 64 1 13 ARG H 1 15 VAL H . . 3.500 3.692 3.411 4.278 0.778 12 3 "[ . *- + . 2 ]" 1 65 1 13 ARG HA 1 13 ARG QG . . 3.500 2.281 1.981 3.059 . 0 0 "[ . 1 . 2 ]" 1 66 1 13 ARG HA 1 14 TYR H . . 4.500 3.557 3.351 3.631 . 0 0 "[ . 1 . 2 ]" 1 67 1 13 ARG HA 1 16 ARG H . . 4.500 3.436 3.192 3.559 . 0 0 "[ . 1 . 2 ]" 1 68 1 13 ARG HA 1 16 ARG QB . . 4.500 2.822 2.374 3.143 . 0 0 "[ . 1 . 2 ]" 1 69 1 13 ARG HA 1 17 LYS H . . 4.500 4.418 3.803 4.917 0.417 3 0 "[ . 1 . 2 ]" 1 70 1 13 ARG QB 1 14 TYR H . . 4.500 2.848 2.587 3.370 . 0 0 "[ . 1 . 2 ]" 1 71 1 14 TYR H 1 14 TYR QB . . 3.500 1.924 1.880 2.054 . 0 0 "[ . 1 . 2 ]" 1 72 1 14 TYR H 1 14 TYR QD . . 4.500 3.083 2.486 3.629 . 0 0 "[ . 1 . 2 ]" 1 73 1 14 TYR H 1 14 TYR QE . . 6.000 5.155 4.823 5.651 . 0 0 "[ . 1 . 2 ]" 1 74 1 14 TYR H 1 15 VAL H . . 3.500 2.493 2.232 2.656 . 0 0 "[ . 1 . 2 ]" 1 75 1 14 TYR HA 1 14 TYR QD . . 3.500 3.326 2.865 3.623 0.123 21 0 "[ . 1 . 2 ]" 1 76 1 14 TYR HA 1 14 TYR QE . . 6.000 5.468 5.144 5.571 . 0 0 "[ . 1 . 2 ]" 1 77 1 14 TYR HA 1 15 VAL H . . 3.500 3.552 3.483 3.573 0.073 16 0 "[ . 1 . 2 ]" 1 78 1 14 TYR HA 1 17 LYS H . . 3.500 3.328 3.056 3.508 0.008 9 0 "[ . 1 . 2 ]" 1 79 1 14 TYR HA 1 17 LYS QB . . 4.500 2.579 2.152 3.149 . 0 0 "[ . 1 . 2 ]" 1 80 1 14 TYR HA 1 18 MET H . . 4.500 4.394 4.167 4.505 0.005 21 0 "[ . 1 . 2 ]" 1 81 1 14 TYR QB 1 14 TYR QE . . 4.500 4.013 4.007 4.022 . 0 0 "[ . 1 . 2 ]" 1 82 1 14 TYR QB 1 15 VAL H . . 4.500 3.308 3.019 3.487 . 0 0 "[ . 1 . 2 ]" 1 83 1 14 TYR QD 1 15 VAL HA . . 4.500 3.355 3.155 3.933 . 0 0 "[ . 1 . 2 ]" 1 84 1 14 TYR QD 1 15 VAL QG . . 6.000 2.645 2.396 2.868 . 0 0 "[ . 1 . 2 ]" 1 85 1 15 VAL H 1 15 VAL HB . . 3.500 3.050 2.493 3.543 0.043 20 0 "[ . 1 . 2 ]" 1 86 1 15 VAL H 1 16 ARG H . . 3.500 2.468 2.146 2.691 . 0 0 "[ . 1 . 2 ]" 1 87 1 15 VAL H 1 17 LYS H . . 4.500 3.712 3.555 3.940 . 0 0 "[ . 1 . 2 ]" 1 88 1 15 VAL HA 1 16 ARG H . . 4.500 3.561 3.490 3.635 . 0 0 "[ . 1 . 2 ]" 1 89 1 15 VAL HA 1 17 LYS H . . 4.500 3.936 3.811 4.097 . 0 0 "[ . 1 . 2 ]" 1 90 1 15 VAL HA 1 18 MET H . . 4.500 3.237 3.063 3.498 . 0 0 "[ . 1 . 2 ]" 1 91 1 15 VAL HA 1 18 MET QB . . 4.500 2.510 2.229 2.741 . 0 0 "[ . 1 . 2 ]" 1 92 1 15 VAL HA 1 19 ARG H . . 4.500 4.338 3.658 4.501 0.001 2 0 "[ . 1 . 2 ]" 1 93 1 15 VAL HB 1 16 ARG H . . 3.500 3.344 3.100 3.588 0.088 21 0 "[ . 1 . 2 ]" 1 94 1 15 VAL QG 1 16 ARG H . . 4.500 2.705 1.781 3.509 . 0 0 "[ . 1 . 2 ]" 1 95 1 16 ARG H 1 16 ARG QB . . 3.500 2.136 2.002 2.282 . 0 0 "[ . 1 . 2 ]" 1 96 1 16 ARG H 1 17 LYS H . . 3.500 2.454 2.182 2.690 . 0 0 "[ . 1 . 2 ]" 1 97 1 16 ARG HA 1 17 LYS H . . 3.500 3.495 3.472 3.507 0.007 9 0 "[ . 1 . 2 ]" 1 98 1 16 ARG HA 1 18 MET H . . 6.000 3.958 3.828 4.094 . 0 0 "[ . 1 . 2 ]" 1 99 1 16 ARG HA 1 19 ARG H . . 4.500 3.557 3.368 3.794 . 0 0 "[ . 1 . 2 ]" 1 100 1 16 ARG HA 1 19 ARG QB . . 6.000 3.283 2.746 4.055 . 0 0 "[ . 1 . 2 ]" 1 101 1 16 ARG QB 1 17 LYS H . . 6.000 3.062 2.995 3.116 . 0 0 "[ . 1 . 2 ]" 1 102 1 17 LYS H 1 17 LYS QD . . 6.000 3.736 2.891 4.082 . 0 0 "[ . 1 . 2 ]" 1 103 1 17 LYS H 1 18 MET H . . 3.500 2.256 2.148 2.380 . 0 0 "[ . 1 . 2 ]" 1 104 1 17 LYS H 1 19 ARG H . . 4.500 4.170 3.844 4.402 . 0 0 "[ . 1 . 2 ]" 1 105 1 17 LYS HA 1 18 MET H . . 3.500 3.493 3.473 3.516 0.016 21 0 "[ . 1 . 2 ]" 1 106 1 17 LYS HA 1 20 LYS H . . 6.000 3.980 3.319 5.589 . 0 0 "[ . 1 . 2 ]" 1 107 1 17 LYS HA 1 21 LEU H . . 6.000 5.278 3.586 5.999 . 0 0 "[ . 1 . 2 ]" 1 108 1 18 MET H 1 18 MET QB . . 3.500 2.081 1.966 2.207 . 0 0 "[ . 1 . 2 ]" 1 109 1 18 MET H 1 18 MET QG . . 4.500 3.694 2.878 4.020 . 0 0 "[ . 1 . 2 ]" 1 110 1 19 ARG H 1 19 ARG QB . . 3.500 2.183 2.019 2.521 . 0 0 "[ . 1 . 2 ]" 1 111 1 19 ARG H 1 19 ARG QD . . 3.500 2.825 2.247 3.207 . 0 0 "[ . 1 . 2 ]" 1 112 1 19 ARG H 1 19 ARG QG . . 4.500 3.224 1.939 3.962 . 0 0 "[ . 1 . 2 ]" 1 113 1 19 ARG QG 1 20 LYS H . . 6.000 4.215 1.920 4.614 . 0 0 "[ . 1 . 2 ]" 1 114 1 20 LYS H 1 20 LYS QB . . 3.500 2.554 2.012 3.037 . 0 0 "[ . 1 . 2 ]" 1 115 1 20 LYS H 1 20 LYS QD . . 6.000 4.565 3.065 5.276 . 0 0 "[ . 1 . 2 ]" 1 116 1 20 LYS H 1 20 LYS QE . . 6.000 4.735 2.032 5.374 . 0 0 "[ . 1 . 2 ]" 1 117 1 20 LYS HA 1 21 LEU H . . 4.500 2.695 2.192 3.640 . 0 0 "[ . 1 . 2 ]" 1 118 1 21 LEU H 1 21 LEU QB . . 3.500 2.607 2.024 3.194 . 0 0 "[ . 1 . 2 ]" 1 119 1 21 LEU H 1 22 LYS H . . 4.500 3.975 2.332 4.500 . 0 0 "[ . 1 . 2 ]" 1 120 1 21 LEU HA 1 21 LEU HG . . 4.500 3.069 2.097 4.251 . 0 0 "[ . 1 . 2 ]" 1 121 1 21 LEU QB 1 22 LYS H . . 6.000 3.286 2.068 4.116 . 0 0 "[ . 1 . 2 ]" 1 122 1 22 LYS HA 1 23 LEU H . . 3.500 2.630 2.179 3.621 0.121 13 0 "[ . 1 . 2 ]" 1 stop_ save_
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