NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
371761 | 1cok | 4413 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cok save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 81 _Stereo_assign_list.Swap_count 19 _Stereo_assign_list.Swap_percentage 23.5 _Stereo_assign_list.Deassign_count 12 _Stereo_assign_list.Deassign_percentage 14.8 _Stereo_assign_list.Model_count 18 _Stereo_assign_list.Total_e_low_states 14.555 _Stereo_assign_list.Total_e_high_states 113.147 _Stereo_assign_list.Crit_abs_e_diff 0.100 _Stereo_assign_list.Crit_rel_e_diff 0.000 _Stereo_assign_list.Crit_mdls_favor_pct 75.0 _Stereo_assign_list.Crit_sing_mdl_viol 1.000 _Stereo_assign_list.Crit_multi_mdl_viol 0.500 _Stereo_assign_list.Crit_multi_mdl_pct 50.0 _Stereo_assign_list.Details ; Description of the tags in this list: * 1 * NMR-STAR 3 administrative tag * 2 * NMR-STAR 3 administrative tag * 3 * NMR-STAR 3 administrative tag * 4 * Number of triplets (atom-group pair and pseudo) * 5 * Number of triplets that were swapped * 6 * Percentage of triplets that were swapped * 7 * Number of deassigned triplets * 8 * Percentage of deassigned triplets * 9 * Number of models in ensemble * 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2) * 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2) * 12 * Item 9-8 * 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2) * 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2) * 15 * Criterium for swapping assignment on the percentage of models favoring a swap * 16 * Criterium for deassignment on a single model violation (Ang.) * 17 * Criterium for deassignment on a multiple model violation (Ang.) * 18 * Criterium for deassignment on a percentage of models * 19 * this tag Description of the tags in the table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Name of pseudoatom representing the triplet * 5 * Ordinal number of assignment (1 is assigned first) * 6 * 'yes' if assignment state is swapped with respect to restraint file * 7 * Percentage of models in which the assignment with the lowest overall energy is favoured * 8 * Percentage of difference between lowest and highest overall energy with respect to the highest overall energy * 9 * Difference between lowest and highest overall energy * 10 * Energy of the highest overall energy state (Ang.**2) * 11 * Energy of the lowest overall energy state (Ang.**2) * 12 * Number of restraints involved with the triplet. The highest ranking triplet on this number, is assigned first * 13 * Number of restraints involved with the triplet that are ambiguous besides the ambiguity from this triplet * 14 * 'yes' if restraints included in this triplet are deassigned * 15 * Maximum unaveraged violation before deassignment (Ang.) * 16 * Number of violated restraints above threshold for a single model before deassignment (given by Single_mdl_crit_count) * 17 * Number of violated restraints above threshold for a multiple models before deassignment (given by Multi_mdl_crit_count) * 18 * NMR-STAR 3.0 administrative tag * 19 * NMR-STAR 3.0 administrative tag ; loop_ _Stereo_assign.Entity_assembly_ID _Stereo_assign.Comp_index_ID _Stereo_assign.Comp_ID _Stereo_assign.Pseudo_Atom_ID _Stereo_assign.Num _Stereo_assign.Swapped _Stereo_assign.Models_favoring_pct _Stereo_assign.Energy_difference_pct _Stereo_assign.Energy_difference _Stereo_assign.Energy_high_state _Stereo_assign.Energy_low_state _Stereo_assign.Constraint_count _Stereo_assign.Constraint_ambi_count _Stereo_assign.Deassigned _Stereo_assign.Violation_max _Stereo_assign.Single_mdl_crit_count _Stereo_assign.Multi_mdl_crit_count 1 1 TYR QB 77 no 5.6 95.7 0.001 0.001 0.000 1 0 no 0.034 0 0 1 2 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0 1 5 PRO QD 71 no 61.1 65.8 0.252 0.383 0.131 2 0 yes 1.386 1 1 1 6 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 7 LEU QB 70 yes 100.0 100.0 0.602 0.602 0.000 2 0 no 0.000 0 0 1 7 LEU QD 17 no 88.9 99.1 4.032 4.070 0.038 10 5 no 0.609 0 2 1 8 VAL QG 74 no 55.6 74.9 0.127 0.170 0.043 2 1 no 0.485 0 0 1 10 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 LEU QB 21 no 94.4 76.9 0.396 0.516 0.119 9 2 yes 1.448 1 1 1 11 LEU QD 9 no 72.2 51.9 1.450 2.795 1.346 13 4 yes 2.186 6 9 1 13 GLY QA 60 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0 1 14 LEU QB 8 no 100.0 99.2 0.871 0.878 0.007 13 1 no 0.148 0 0 1 14 LEU QD 14 yes 94.4 99.7 3.150 3.159 0.010 10 0 no 0.417 0 0 1 15 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 PRO QB 81 no 5.6 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 17 PRO QD 42 no 100.0 100.0 1.444 1.445 0.000 6 0 no 0.039 0 0 1 17 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 18 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 CYS QB 68 no 88.9 67.6 0.054 0.080 0.026 2 0 no 0.485 0 0 1 21 GLU QB 47 no 61.1 13.5 0.029 0.217 0.188 6 2 no 0.591 0 7 1 21 GLU QG 46 no 5.6 83.8 0.005 0.006 0.001 6 2 no 0.130 0 0 1 22 TYR QB 41 no 100.0 100.0 0.094 0.094 0.000 6 0 no 0.320 0 0 1 23 PHE QB 35 yes 100.0 100.0 1.349 1.349 0.000 7 0 no 0.000 0 0 1 25 SER QB 79 no 88.9 96.8 0.012 0.012 0.000 1 1 no 0.463 0 0 1 26 GLN QE 6 yes 100.0 97.2 0.720 0.741 0.021 15 6 no 0.463 0 0 1 26 GLN QG 10 no 100.0 99.5 1.470 1.478 0.008 12 4 no 0.294 0 0 1 27 GLY QA 45 no 100.0 100.0 0.016 0.016 0.000 6 1 no 0.209 0 0 1 28 LEU QB 44 no 94.4 78.7 0.067 0.086 0.018 6 1 no 0.759 0 1 1 28 LEU QD 11 yes 100.0 99.2 8.343 8.408 0.065 12 5 no 0.485 0 0 1 29 GLN QE 51 no 100.0 100.0 0.070 0.070 0.000 6 4 no 0.496 0 0 1 29 GLN QG 28 no 55.6 0.1 0.000 0.083 0.083 9 4 no 0.497 0 0 1 30 SER QB 34 no 94.4 88.4 0.300 0.339 0.039 7 0 no 0.618 0 1 1 32 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0 1 33 HIS QB 73 no 27.8 100.0 0.006 0.006 0.000 2 1 no 0.000 0 0 1 34 LEU QB 24 no 55.6 11.5 0.002 0.014 0.012 9 3 no 0.225 0 0 1 34 LEU QD 1 no 100.0 87.9 4.377 4.981 0.604 34 10 no 0.609 0 2 1 35 GLN QB 37 yes 100.0 82.4 5.940 7.206 1.266 7 4 no 0.077 0 0 1 35 GLN QE 12 yes 88.9 75.8 0.296 0.390 0.094 12 6 no 0.885 0 2 1 36 ASN QB 16 no 61.1 36.8 2.285 6.209 3.923 10 5 yes 1.541 11 14 1 36 ASN QD 15 yes 100.0 58.0 0.321 0.553 0.232 10 5 yes 0.614 0 11 1 37 LEU QB 5 no 100.0 66.9 1.628 2.434 0.806 16 5 no 0.121 0 0 1 37 LEU QD 53 no 72.2 84.7 3.964 4.680 0.716 5 0 yes 2.360 25 26 1 39 ILE QG 20 yes 100.0 99.8 0.318 0.319 0.001 9 2 no 0.014 0 0 1 40 GLU QB 58 no 27.8 30.4 0.026 0.084 0.058 4 0 no 0.289 0 0 1 40 GLU QG 19 no 66.7 85.8 0.044 0.051 0.007 9 1 no 0.460 0 0 1 41 ASP QB 18 no 100.0 100.0 1.719 1.719 0.000 9 0 no 0.013 0 0 1 42 LEU QB 78 no 66.7 100.0 0.044 0.044 0.000 1 1 no 0.014 0 0 1 42 LEU QD 2 yes 100.0 100.0 9.090 9.091 0.001 21 2 yes 1.076 1 1 1 43 GLY QA 33 yes 100.0 100.0 0.760 0.760 0.000 7 0 no 0.000 0 0 1 45 LEU QB 23 no 100.0 98.5 2.292 2.326 0.035 9 3 no 0.426 0 0 1 45 LEU QD 4 yes 94.4 89.5 8.667 9.682 1.015 19 6 yes 2.047 3 9 1 46 LYS QB 62 no 27.8 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 46 LYS QD 63 no 61.1 24.5 0.001 0.003 0.002 3 0 no 0.105 0 0 1 46 LYS QG 66 no 50.0 13.2 0.004 0.029 0.025 3 3 no 0.426 0 0 1 48 PRO QB 50 no 22.2 98.3 0.012 0.012 0.000 6 4 no 0.060 0 0 1 48 PRO QD 75 no 50.0 100.0 0.193 0.193 0.000 1 0 no 0.004 0 0 1 48 PRO QG 57 no 38.9 99.4 0.016 0.016 0.000 4 0 no 0.028 0 0 1 49 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 50 GLN QB 55 no 100.0 100.0 0.003 0.003 0.000 5 3 no 0.157 0 0 1 50 GLN QE 32 yes 100.0 88.7 0.392 0.443 0.050 8 8 no 0.425 0 0 1 50 GLN QG 38 no 72.2 81.0 0.215 0.265 0.051 7 5 no 0.425 0 0 1 51 TYR QB 48 yes 100.0 99.8 0.102 0.102 0.000 6 3 no 0.047 0 0 1 52 ARG QB 22 no 100.0 99.9 1.536 1.537 0.001 9 3 no 0.049 0 0 1 56 TRP QB 29 yes 100.0 100.0 1.331 1.331 0.000 8 4 no 0.021 0 0 1 57 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0 1 57 ARG QG 27 no 77.8 42.6 0.061 0.143 0.082 9 4 no 0.570 0 1 1 58 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 LEU QB 54 yes 94.4 68.8 0.451 0.656 0.205 5 3 no 0.370 0 0 1 59 LEU QD 13 yes 100.0 100.0 11.295 11.295 0.000 11 3 no 0.041 0 0 1 60 GLN QB 49 no 50.0 24.9 0.040 0.161 0.121 6 4 no 0.390 0 0 1 60 GLN QE 7 no 100.0 99.1 3.781 3.815 0.034 14 6 no 0.282 0 0 1 60 GLN QG 31 no 50.0 75.6 0.519 0.686 0.168 8 6 yes 1.305 7 9 1 62 LEU QB 26 yes 94.4 94.4 1.727 1.830 0.103 9 4 no 0.995 0 2 1 62 LEU QD 3 yes 83.3 96.5 7.986 8.275 0.289 20 4 yes 1.812 2 6 1 63 LYS QB 25 no 22.2 6.6 0.002 0.029 0.027 9 4 no 0.390 0 0 1 63 LYS QG 30 no 16.7 76.7 0.000 0.000 0.000 8 6 no 0.032 0 0 1 64 GLN QB 39 no 77.8 81.0 0.099 0.122 0.023 6 0 no 0.294 0 0 1 64 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 HIS QB 52 no 94.4 95.4 0.010 0.010 0.000 5 0 no 0.263 0 0 1 67 ASP QB 36 no 77.8 46.2 0.986 2.137 1.151 7 1 yes 2.607 6 6 1 68 TYR QB 43 no 55.6 47.6 1.188 2.497 1.309 6 1 yes 1.394 2 7 stop_ save_
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