Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581170 | 2mdx RC | 19508 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mdx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 24.2
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 18.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 44.044
_Stereo_assign_list.Total_e_high_states 371.738
_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 3 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 PHE QB 81 no 90.0 91.0 0.013 0.014 0.001 6 0 no 0.072 0 0
1 9 MET QB 61 no 100.0 63.2 0.195 0.308 0.113 10 2 no 0.343 0 0
1 10 GLU QB 23 no 100.0 85.1 3.842 4.517 0.675 15 9 no 0.187 0 0
1 10 GLU QG 38 no 70.0 63.8 0.937 1.468 0.531 12 5 yes 1.607 4 12
1 11 GLY QA 35 yes 100.0 89.8 0.857 0.955 0.097 12 4 no 0.314 0 0
1 12 VAL QG 7 yes 100.0 99.3 41.621 41.933 0.312 20 7 no 0.314 0 0
1 13 LEU QB 51 no 100.0 70.7 0.090 0.127 0.037 11 4 no 0.376 0 0
1 13 LEU QD 1 yes 100.0 98.2 20.819 21.193 0.374 35 10 no 0.427 0 0
1 14 TYR QB 62 no 100.0 77.3 0.155 0.201 0.046 10 5 no 0.345 0 0
1 15 LYS QB 50 no 60.0 39.2 0.352 0.899 0.547 11 4 yes 1.373 5 5
1 15 LYS QD 55 no 40.0 41.7 0.197 0.472 0.275 11 8 no 0.894 0 3
1 15 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 TRP QB 85 yes 100.0 97.0 1.079 1.113 0.033 6 2 no 0.578 0 1
1 18 ASN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 34 no 90.0 0.9 0.006 0.695 0.689 12 2 no 0.744 0 1
1 20 LEU QD 60 yes 90.0 92.1 6.538 7.098 0.560 10 2 yes 1.581 2 3
1 22 GLY QA 112 no 100.0 98.6 0.660 0.669 0.010 3 1 no 0.180 0 0
1 23 TRP QB 121 no 100.0 99.5 1.866 1.876 0.010 2 1 no 0.180 0 0
1 24 GLN QB 105 no 100.0 99.8 0.882 0.883 0.001 4 1 no 0.082 0 0
1 24 GLN QE 102 no 80.0 98.7 0.862 0.873 0.011 4 0 no 0.328 0 0
1 24 GLN QG 97 no 100.0 99.2 0.357 0.360 0.003 5 1 no 0.093 0 0
1 25 PRO QB 28 no 50.0 92.3 0.027 0.029 0.002 14 10 no 0.126 0 0
1 25 PRO QD 43 yes 90.0 74.5 0.161 0.217 0.055 12 8 no 0.339 0 0
1 25 PRO QG 66 yes 100.0 90.9 0.181 0.199 0.018 9 9 no 0.189 0 0
1 26 ARG QB 110 no 10.0 28.1 0.000 0.001 0.001 4 4 no 0.080 0 0
1 26 ARG QD 114 no 40.0 97.3 0.037 0.038 0.001 3 3 no 0.080 0 0
1 26 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 28 PHE QB 49 yes 100.0 96.7 0.167 0.173 0.006 11 4 no 0.122 0 0
1 29 VAL QG 6 no 100.0 98.2 17.675 17.999 0.324 22 7 yes 1.276 1 2
1 30 LEU QB 21 no 100.0 87.9 1.180 1.343 0.163 15 6 no 0.151 0 0
1 30 LEU QD 39 yes 100.0 100.0 23.336 23.346 0.009 12 6 no 0.254 0 0
1 32 ASN QB 48 no 100.0 65.9 0.177 0.268 0.091 11 4 no 0.373 0 0
1 32 ASN QD 109 no 100.0 86.4 0.353 0.409 0.055 4 4 no 0.373 0 0
1 33 GLY QA 82 no 100.0 99.7 0.114 0.115 0.000 6 1 no 0.044 0 0
1 34 ILE QG 46 yes 100.0 74.8 0.472 0.631 0.159 11 2 no 0.408 0 0
1 35 LEU QB 16 yes 100.0 56.4 8.372 14.851 6.479 17 9 no 0.590 0 1
1 35 LEU QD 5 yes 100.0 92.1 15.948 17.308 1.360 23 12 no 0.555 0 1
1 36 SER QB 68 no 50.0 97.8 0.033 0.034 0.001 8 0 no 0.056 0 0
1 37 TYR QB 80 no 50.0 60.1 0.292 0.485 0.193 6 0 yes 1.026 1 2
1 38 TYR QB 104 yes 100.0 88.4 0.405 0.458 0.053 4 1 no 0.426 0 0
1 40 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QB 65 no 70.0 56.5 0.840 1.487 0.647 9 5 yes 1.580 7 10
1 41 GLN QE 88 no 80.0 46.0 0.251 0.547 0.295 6 5 no 0.552 0 2
1 41 GLN QG 57 no 70.0 34.9 0.128 0.366 0.238 11 9 no 0.669 0 3
1 42 ASP QB 93 no 50.0 27.8 0.021 0.076 0.055 5 0 no 0.441 0 0
1 43 ASP QB 96 no 100.0 78.8 0.032 0.040 0.009 5 1 no 0.426 0 0
1 44 VAL QG 4 no 100.0 98.6 21.868 22.169 0.301 23 4 no 0.669 0 1
1 46 LYS QD 72 no 70.0 73.7 1.370 1.860 0.489 7 0 yes 1.648 1 3
1 47 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 SER QB 79 no 100.0 66.5 0.018 0.027 0.009 6 0 no 0.174 0 0
1 49 LYS QB 22 no 50.0 51.2 0.133 0.260 0.127 15 9 yes 0.679 0 5
1 49 LYS QD 30 no 60.0 41.0 0.602 1.466 0.864 13 7 yes 1.650 4 4
1 49 LYS QG 42 no 50.0 5.5 0.011 0.205 0.193 12 8 no 0.472 0 0
1 50 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 SER QB 71 yes 90.0 75.2 0.552 0.733 0.182 7 0 yes 1.014 1 2
1 52 ILE QG 19 yes 100.0 72.0 0.522 0.724 0.203 16 5 no 0.294 0 0
1 53 LYS QB 11 no 100.0 93.5 3.381 3.617 0.235 18 10 no 0.487 0 0
1 53 LYS QG 20 yes 100.0 88.7 1.730 1.951 0.220 15 6 no 0.231 0 0
1 54 MET QB 54 no 30.0 1.2 0.011 0.936 0.925 11 8 yes 1.653 3 3
1 54 MET QG 44 no 90.0 79.0 0.374 0.474 0.100 12 10 no 0.590 0 2
1 56 VAL QG 10 no 100.0 99.2 8.523 8.596 0.073 18 6 no 0.321 0 0
1 58 GLU QB 107 no 100.0 100.0 0.097 0.097 0.000 4 2 no 0.316 0 0
1 58 GLU QG 84 no 100.0 60.4 0.226 0.375 0.148 6 2 no 0.316 0 0
1 59 ILE QG 74 no 60.0 31.2 0.171 0.547 0.376 7 1 yes 0.919 0 5
1 60 LYS QB 8 no 90.0 32.1 1.816 5.654 3.838 19 12 yes 1.268 2 6
1 60 LYS QE 53 no 30.0 19.7 0.061 0.311 0.250 11 7 no 0.416 0 0
1 60 LYS QG 32 no 90.0 2.6 0.003 0.121 0.118 13 9 no 0.726 0 1
1 61 VAL QG 45 no 90.0 93.5 13.130 14.046 0.916 11 2 yes 1.072 1 2
1 62 HIS QB 95 no 40.0 66.9 1.049 1.567 0.518 5 1 no 0.679 0 1
1 63 SER QB 124 no 70.0 19.9 0.006 0.028 0.022 1 0 no 0.268 0 0
1 66 ASN QB 92 no 50.0 63.6 0.028 0.044 0.016 5 0 no 0.261 0 0
1 66 ASN QD 116 no 80.0 64.7 0.028 0.043 0.015 2 0 no 0.366 0 0
1 68 ARG QB 86 no 40.0 39.2 0.335 0.856 0.521 6 3 yes 1.437 2 4
1 68 ARG QD 89 no 100.0 91.1 0.004 0.004 0.000 6 6 no 0.000 0 0
1 68 ARG QG 99 no 20.0 40.8 0.011 0.026 0.015 5 4 no 0.391 0 0
1 69 MET QB 122 no 80.0 89.1 0.092 0.104 0.011 2 2 no 0.649 0 2
1 70 GLU QB 106 yes 100.0 99.9 3.085 3.087 0.002 4 2 no 0.043 0 0
1 70 GLU QG 75 yes 100.0 89.9 2.717 3.023 0.306 7 2 no 0.057 0 0
1 71 LEU QB 18 no 100.0 98.8 0.769 0.778 0.009 17 10 no 0.138 0 0
1 71 LEU QD 3 yes 100.0 99.1 11.825 11.931 0.106 26 11 no 0.590 0 1
1 72 ILE QG 58 no 100.0 90.9 0.402 0.442 0.040 10 0 no 0.230 0 0
1 73 ILE QG 64 no 100.0 98.6 1.548 1.570 0.022 9 1 no 0.153 0 0
1 74 PRO QB 77 no 80.0 76.0 0.354 0.466 0.112 7 5 no 0.494 0 0
1 74 PRO QD 56 yes 90.0 65.2 0.320 0.491 0.171 11 9 no 0.494 0 0
1 74 PRO QG 31 no 100.0 95.4 0.959 1.006 0.047 13 9 no 0.396 0 0
1 75 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 GLU QG 94 no 80.0 18.5 0.001 0.005 0.004 5 1 no 0.191 0 0
1 77 GLN QB 91 yes 100.0 100.0 0.583 0.584 0.000 5 0 no 0.029 0 0
1 77 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PHE QB 17 no 100.0 87.1 1.099 1.261 0.162 17 10 no 0.230 0 0
1 80 TYR QB 69 no 60.0 4.6 0.055 1.178 1.123 8 2 no 0.578 0 1
1 81 MET QB 27 no 100.0 92.2 0.055 0.060 0.005 14 6 no 0.130 0 0
1 81 MET QG 52 no 80.0 11.1 0.011 0.103 0.092 11 7 no 0.492 0 0
1 82 LYS QB 33 yes 90.0 90.8 0.507 0.558 0.051 13 10 no 0.416 0 0
1 82 LYS QD 63 no 100.0 96.2 0.003 0.003 0.000 10 8 no 0.112 0 0
1 82 LYS QE 70 no 50.0 42.9 0.014 0.033 0.019 8 6 no 0.416 0 0
1 84 VAL QG 37 no 100.0 92.2 14.585 15.824 1.238 12 5 yes 1.665 4 4
1 85 ASN QB 103 no 10.0 83.4 0.033 0.040 0.007 4 1 no 0.257 0 0
1 85 ASN QD 120 no 60.0 99.3 0.537 0.541 0.004 2 1 no 0.097 0 0
1 88 GLU QB 12 yes 100.0 56.3 0.195 0.347 0.152 17 2 no 0.356 0 0
1 88 GLU QG 76 no 20.0 6.2 0.106 1.706 1.600 7 3 yes 1.285 6 8
1 89 ARG QB 73 yes 100.0 99.5 0.412 0.414 0.002 7 1 no 0.142 0 0
1 90 GLN QB 25 yes 100.0 95.0 1.139 1.199 0.060 14 2 no 0.237 0 0
1 90 GLN QE 108 no 100.0 97.4 0.043 0.044 0.001 4 4 no 0.074 0 0
1 90 GLN QG 29 no 60.0 10.3 0.210 2.040 1.830 13 5 yes 1.483 6 21
1 91 ARG QB 13 no 100.0 92.4 1.791 1.938 0.147 17 4 no 0.318 0 0
1 91 ARG QG 47 yes 100.0 88.3 1.203 1.363 0.160 11 4 no 0.344 0 0
1 92 TRP QB 9 no 100.0 95.1 3.578 3.764 0.186 18 5 no 0.186 0 0
1 93 LEU QB 59 yes 100.0 92.2 2.838 3.078 0.241 10 2 no 0.475 0 0
1 93 LEU QD 14 yes 100.0 94.5 9.110 9.642 0.532 17 5 no 0.301 0 0
1 94 VAL QG 26 no 100.0 96.6 14.638 15.154 0.515 14 4 yes 0.600 0 5
1 96 LEU QB 15 yes 100.0 69.5 0.237 0.341 0.104 17 6 no 0.649 0 2
1 96 LEU QD 2 no 100.0 94.3 32.232 34.178 1.946 31 14 no 0.555 0 1
1 97 GLY QA 67 no 40.0 24.0 0.155 0.644 0.489 8 0 no 0.983 0 8
1 98 SER QB 90 no 100.0 99.3 1.171 1.178 0.008 5 0 no 0.093 0 0
1 99 SER QB 100 no 100.0 100.0 0.080 0.080 0.000 4 0 no 0.301 0 0
1 100 LYS QB 40 no 60.0 41.7 0.597 1.433 0.836 12 7 yes 1.398 3 16
1 100 LYS QD 98 yes 100.0 97.1 0.113 0.116 0.003 5 2 no 0.100 0 0
1 100 LYS QE 78 no 40.0 4.4 0.092 2.091 2.000 7 7 yes 1.096 3 4
1 100 LYS QG 24 no 90.0 10.5 0.135 1.286 1.150 15 13 yes 1.354 7 8
1 103 LEU QB 41 no 40.0 7.1 0.224 3.160 2.937 12 8 yes 2.341 4 18
1 103 LEU QD 36 no 100.0 96.6 10.170 10.531 0.362 12 5 no 0.840 0 4
1 107 ARG QB 83 no 90.0 68.8 0.078 0.113 0.035 6 2 no 0.543 0 2
stop_
save_