Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424196 | 2fo8 RC | 6876 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fo8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 9.0
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 30.3
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 47.920
_Stereo_assign_list.Total_e_high_states 289.881
_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 4 HIS QB 23 no 100.0 71.3 2.986 4.186 1.200 26 13 yes 1.617 6 11
1 5 LYS QB 130 no 80.0 89.9 1.006 1.119 0.113 5 1 no 0.220 0 0
1 5 LYS QD 142 no 73.3 60.0 0.106 0.176 0.070 3 2 yes 0.517 0 10
1 5 LYS QE 145 no 66.7 44.5 0.095 0.212 0.118 2 2 no 0.004 0 0
1 5 LYS QG 140 no 46.7 35.1 0.078 0.223 0.144 4 2 yes 1.091 2 3
1 6 VAL QG 8 no 100.0 95.7 1.842 1.926 0.084 38 10 no 0.316 0 0
1 8 LYS QB 39 no 100.0 84.2 4.534 5.382 0.848 20 10 no 0.042 0 0
1 8 LYS QD 96 no 93.3 82.6 4.763 5.766 1.003 10 6 yes 1.447 2 3
1 8 LYS QG 111 no 100.0 27.6 0.052 0.188 0.136 8 5 no 0.000 0 0
1 10 HIS QB 12 no 93.3 88.6 1.096 1.236 0.141 33 8 yes 1.142 1 2
1 11 ASN QB 55 no 100.0 99.3 4.075 4.106 0.030 16 7 no 0.240 0 0
1 11 ASN QD 135 no 100.0 98.5 1.234 1.253 0.019 5 3 no 0.319 0 0
1 12 GLY QA 113 no 100.0 100.0 0.884 0.884 0.000 7 1 no 0.025 0 0
1 15 LEU QB 89 yes 86.7 88.6 0.234 0.264 0.030 10 1 no 0.549 0 1
1 15 LEU QD 100 no 46.7 35.3 0.179 0.507 0.328 9 1 yes 1.725 1 8
1 17 VAL QG 6 no 100.0 84.5 4.059 4.801 0.742 40 14 yes 1.143 7 8
1 19 VAL QG 26 no 80.0 73.0 8.004 10.971 2.967 25 8 yes 2.227 11 18
1 20 GLY QA 77 no 100.0 97.2 4.855 4.995 0.140 12 6 no 0.655 0 4
1 21 GLU QB 119 no 100.0 99.9 2.178 2.180 0.002 6 1 no 0.114 0 0
1 21 GLU QG 117 no 100.0 99.8 1.316 1.318 0.002 6 0 no 0.100 0 0
1 22 LEU QB 92 no 93.3 58.9 0.199 0.339 0.139 10 4 no 0.655 0 4
1 22 LEU QD 36 no 93.3 94.6 9.962 10.528 0.566 21 8 yes 2.078 2 3
1 23 VAL QG 13 no 100.0 95.4 0.749 0.785 0.036 33 15 no 0.395 0 0
1 24 GLU QB 84 no 60.0 39.7 0.107 0.269 0.162 11 6 no 0.657 0 4
1 24 GLU QG 94 no 40.0 49.9 0.105 0.210 0.105 10 5 no 0.877 0 2
1 25 ILE QG 31 no 100.0 75.7 0.445 0.588 0.143 23 14 no 0.655 0 4
1 26 GLN QB 17 no 100.0 99.0 5.213 5.265 0.051 30 16 no 0.308 0 0
1 26 GLN QE 41 yes 100.0 95.6 1.268 1.327 0.059 20 13 no 0.912 0 1
1 26 GLN QG 30 no 100.0 99.0 4.757 4.803 0.046 23 10 no 0.276 0 0
1 27 LEU QB 16 no 100.0 97.5 2.947 3.021 0.075 31 18 no 0.082 0 0
1 27 LEU QD 1 no 80.0 74.2 15.358 20.692 5.334 64 30 yes 2.536 21 53
1 28 PRO QB 73 yes 100.0 51.3 2.280 4.443 2.162 13 7 yes 4.048 2 3
1 28 PRO QD 9 no 100.0 91.2 2.769 3.036 0.267 37 25 no 0.061 0 0
1 28 PRO QG 19 no 100.0 95.8 5.358 5.592 0.234 29 16 no 0.452 0 0
1 29 SER QB 10 no 93.3 90.3 4.286 4.748 0.462 35 20 yes 1.464 2 4
1 30 ASN QB 47 no 100.0 77.6 0.455 0.586 0.132 19 12 no 0.317 0 0
1 30 ASN QD 52 no 100.0 98.0 1.747 1.783 0.036 18 11 no 0.240 0 0
1 31 PRO QB 97 no 100.0 100.0 0.006 0.006 0.000 10 7 no 0.025 0 0
1 31 PRO QD 40 yes 86.7 95.2 0.429 0.450 0.021 20 12 no 0.448 0 0
1 31 PRO QG 57 no 100.0 82.0 1.932 2.355 0.424 16 11 yes 1.496 3 4
1 34 GLY QA 38 no 60.0 26.8 0.112 0.418 0.306 20 9 yes 1.121 2 9
1 35 PHE QB 27 no 100.0 81.1 1.579 1.947 0.367 24 7 yes 1.174 2 3
1 37 TRP QB 37 no 100.0 98.0 2.900 2.958 0.058 21 9 no 0.263 0 0
1 38 TYR QB 42 no 40.0 81.0 0.164 0.203 0.039 19 7 no 0.519 0 1
1 39 PHE QB 21 no 100.0 98.1 4.311 4.396 0.085 28 10 no 0.316 0 0
1 40 GLU QG 118 yes 80.0 59.9 0.330 0.551 0.221 6 1 yes 1.346 2 2
1 41 GLY QA 60 no 80.0 99.8 0.355 0.356 0.001 15 6 no 0.068 0 0
1 42 GLY QA 54 no 100.0 26.3 0.009 0.034 0.025 16 5 no 0.519 0 1
1 44 LYS QB 59 no 66.7 39.8 0.653 1.643 0.990 15 5 yes 1.639 5 9
1 44 LYS QD 132 yes 100.0 100.0 0.259 0.259 0.000 5 2 no 0.000 0 0
1 44 LYS QG 143 no 66.7 34.0 0.009 0.027 0.018 2 0 no 0.388 0 0
1 45 GLU QB 121 no 100.0 100.0 0.092 0.092 0.000 6 2 no 0.409 0 0
1 45 GLU QG 105 no 40.0 2.0 0.008 0.372 0.364 9 4 no 0.855 0 6
1 46 SER QB 134 no 66.7 85.5 0.343 0.401 0.058 5 3 no 0.471 0 0
1 47 PRO QB 108 no 86.7 99.9 0.071 0.071 0.000 9 6 no 0.638 0 2
1 47 PRO QD 20 no 93.3 71.4 0.999 1.399 0.401 29 21 yes 1.441 1 7
1 47 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 11 9 no 0.000 0 0
1 48 ASN QB 76 no 66.7 82.8 0.231 0.279 0.048 13 10 no 0.275 0 0
1 48 ASN QD 125 no 80.0 97.8 1.313 1.343 0.030 6 5 no 0.451 0 0
1 49 GLU QB 62 no 93.3 89.8 5.597 6.231 0.635 15 7 yes 1.273 2 9
1 49 GLU QG 110 no 13.3 94.3 0.012 0.012 0.001 8 5 no 0.103 0 0
1 50 SER QB 133 no 60.0 97.0 0.018 0.018 0.001 5 3 no 0.382 0 0
1 51 MET QB 114 no 100.0 88.8 0.387 0.436 0.049 7 3 no 0.298 0 0
1 51 MET QG 45 no 40.0 0.1 0.002 1.593 1.592 19 9 yes 1.796 6 17
1 52 PHE QB 15 no 100.0 88.9 1.199 1.349 0.149 31 14 no 0.244 0 0
1 54 VAL QG 35 no 73.3 70.6 1.771 2.508 0.737 21 8 yes 1.572 4 10
1 55 GLU QB 86 no 66.7 60.2 0.098 0.163 0.065 11 8 no 0.606 0 5
1 55 GLU QG 123 no 46.7 49.7 0.120 0.242 0.122 6 4 no 0.958 0 3
1 56 ASN QB 63 no 93.3 82.1 1.033 1.258 0.225 15 8 no 0.726 0 2
1 56 ASN QD 102 no 93.3 30.0 0.003 0.010 0.007 9 3 no 0.257 0 0
1 57 LYS QB 107 no 60.0 46.8 0.393 0.840 0.447 9 6 no 0.039 0 0
1 57 LYS QD 49 no 86.7 76.2 3.022 3.964 0.942 18 8 yes 1.648 6 9
1 57 LYS QE 124 no 60.0 67.4 0.125 0.186 0.061 6 5 no 0.254 0 0
1 57 LYS QG 120 no 46.7 25.5 0.215 0.843 0.628 6 2 no 0.493 0 0
1 58 TYR QB 43 no 73.3 71.5 1.736 2.430 0.694 19 8 yes 1.789 14 25
1 59 PHE QB 75 no 80.0 90.5 2.542 2.807 0.265 13 8 yes 1.031 1 5
1 60 PRO QB 112 no 40.0 99.9 0.048 0.048 0.000 8 6 no 0.225 0 0
1 60 PRO QD 79 yes 100.0 99.2 0.354 0.357 0.003 12 8 no 0.060 0 0
1 60 PRO QG 115 no 100.0 95.8 2.888 3.014 0.126 7 4 no 0.171 0 0
1 61 PRO QB 56 no 80.0 90.2 0.663 0.735 0.072 16 9 no 0.747 0 4
1 61 PRO QD 65 no 60.0 81.9 0.741 0.905 0.164 15 11 no 0.655 0 5
1 61 PRO QG 69 no 66.7 80.7 0.606 0.751 0.145 14 8 yes 1.294 6 12
1 62 ASP QB 74 no 80.0 69.2 3.254 4.704 1.451 13 8 yes 1.787 7 13
1 63 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 64 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 64 LYS QD 104 no 53.3 21.2 0.612 2.886 2.275 9 4 yes 1.870 11 18
1 64 LYS QE 144 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 LYS QG 139 no 6.7 100.0 0.018 0.018 0.000 4 2 no 0.000 0 0
1 65 LEU QB 109 no 73.3 69.8 1.723 2.469 0.746 8 4 yes 1.003 1 11
1 65 LEU QD 83 no 40.0 57.2 0.143 0.251 0.107 11 6 no 0.484 0 0
1 66 LEU QB 122 no 33.3 62.8 0.071 0.112 0.042 6 3 no 0.747 0 1
1 66 LEU QD 85 no 80.0 52.3 2.678 5.118 2.439 11 7 yes 3.501 3 6
1 67 GLY QA 46 no 86.7 67.9 0.873 1.285 0.412 19 11 yes 1.514 3 3
1 69 GLY QA 129 no 80.0 35.5 0.099 0.279 0.180 5 1 yes 1.390 1 5
1 70 GLY QA 66 no 20.0 12.4 0.085 0.683 0.599 15 12 no 0.972 0 7
1 72 GLU QB 28 no 100.0 97.7 0.622 0.636 0.015 24 15 no 0.023 0 0
1 72 GLU QG 48 no 100.0 93.8 0.743 0.792 0.049 18 7 no 0.481 0 0
1 73 HIS QB 33 no 100.0 71.0 4.283 6.032 1.749 22 10 yes 1.576 12 14
1 74 PHE QB 44 no 100.0 98.5 2.386 2.422 0.036 19 9 no 0.208 0 0
1 75 HIS QB 68 no 100.0 98.6 0.100 0.101 0.001 14 6 no 0.155 0 0
1 76 VAL QG 7 no 93.3 92.2 14.418 15.646 1.228 39 13 yes 1.739 6 8
1 78 VAL QG 11 no 100.0 98.6 1.867 1.893 0.026 34 20 no 0.292 0 0
1 79 LYS QB 61 no 60.0 74.2 0.337 0.454 0.117 15 7 yes 0.855 0 9
1 79 LYS QD 70 no 86.7 81.6 2.249 2.758 0.508 14 9 yes 1.392 2 7
1 79 LYS QE 136 no 53.3 13.7 0.009 0.063 0.055 5 5 no 0.182 0 0
1 79 LYS QG 98 no 60.0 44.1 0.187 0.423 0.237 10 8 no 0.285 0 0
1 82 GLY QA 93 no 100.0 98.0 1.105 1.127 0.022 10 5 no 0.451 0 0
1 84 HIS QB 14 no 100.0 95.0 5.314 5.595 0.281 33 17 no 0.513 0 1
1 86 VAL QG 5 no 93.3 77.6 9.144 11.780 2.636 42 17 yes 2.611 2 7
1 87 ASN QB 101 no 6.7 31.9 0.029 0.092 0.063 9 2 yes 1.173 1 1
1 87 ASN QD 80 yes 100.0 98.7 2.017 2.044 0.027 11 4 no 0.212 0 0
1 88 LEU QB 4 yes 100.0 99.7 0.969 0.972 0.003 44 21 no 0.100 0 0
1 88 LEU QD 2 no 100.0 98.4 20.219 20.539 0.321 54 17 yes 1.515 1 1
1 90 TYR QB 34 no 100.0 95.9 0.933 0.973 0.040 21 6 no 0.558 0 1
1 91 MET QB 29 no 80.0 80.1 0.689 0.861 0.172 23 9 no 0.862 0 4
1 91 MET QG 71 yes 93.3 92.4 1.336 1.446 0.110 13 4 yes 1.251 1 1
1 92 ARG QB 24 no 100.0 94.5 3.268 3.456 0.189 26 16 no 0.862 0 3
1 92 ARG QD 51 no 46.7 56.1 0.213 0.380 0.167 18 11 no 0.292 0 0
1 92 ARG QG 22 no 40.0 96.7 0.060 0.062 0.002 27 13 no 0.734 0 1
1 93 PRO QB 67 no 100.0 100.0 2.126 2.126 0.000 14 3 no 0.019 0 0
1 93 PRO QD 95 no 80.0 68.7 0.010 0.015 0.005 10 6 no 0.260 0 0
1 93 PRO QG 106 no 100.0 94.4 1.579 1.672 0.093 9 5 no 0.734 0 1
1 94 TRP QB 99 no 100.0 100.0 1.040 1.040 0.000 9 1 no 0.000 0 0
1 96 GLY QA 64 no 100.0 97.3 3.584 3.684 0.100 15 9 no 0.724 0 1
1 97 PRO QB 82 no 26.7 28.4 0.193 0.680 0.487 11 6 yes 0.711 0 14
1 97 PRO QD 88 no 100.0 100.0 0.233 0.233 0.000 11 10 no 0.000 0 0
1 97 PRO QG 116 no 100.0 97.6 0.088 0.090 0.002 7 6 no 0.724 0 1
1 98 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 99 HIS QB 126 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 100 ASP QB 78 yes 100.0 97.7 2.562 2.622 0.060 12 7 no 0.451 0 0
1 101 SER QB 91 no 60.0 72.4 0.084 0.116 0.032 10 4 no 0.474 0 0
1 102 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 102 GLU QG 137 no 40.0 12.7 0.032 0.248 0.217 4 1 yes 1.035 2 5
1 103 ARG QB 81 no 66.7 100.0 0.001 0.001 0.000 11 5 no 0.000 0 0
1 103 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 103 ARG QG 90 no 86.7 85.9 0.048 0.056 0.008 10 4 no 0.261 0 0
1 104 PHE QB 18 no 100.0 96.2 0.698 0.726 0.028 29 11 no 0.533 0 1
1 106 VAL QG 3 no 100.0 99.2 3.768 3.797 0.029 48 13 no 0.299 0 0
1 107 TYR QB 25 no 73.3 5.2 0.030 0.572 0.542 25 3 no 0.294 0 0
1 108 LEU QB 50 yes 80.0 81.9 1.454 1.775 0.321 18 9 yes 1.284 3 3
1 109 LYS QB 32 yes 86.7 76.2 0.172 0.226 0.054 22 9 no 0.358 0 0
1 109 LYS QD 128 no 46.7 53.6 0.045 0.084 0.039 5 1 no 0.588 0 1
1 109 LYS QG 58 no 46.7 49.1 0.658 1.340 0.682 16 12 yes 0.710 0 9
1 111 ASN QB 72 no 26.7 17.1 0.011 0.062 0.051 13 5 no 0.438 0 0
1 111 ASN QD 53 no 66.7 60.8 0.242 0.398 0.156 18 13 yes 1.159 1 1
stop_
save_