NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
457172 |
2km0   |
16408 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2km0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 20.9
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 27.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.388
_Stereo_assign_list.Total_e_high_states 127.433
_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 VAL QG 86 no 100.0 100.0 0.095 0.095 0.000 1 0 yes 1.381 1 1
1 2 ASP QB 63 no 80.0 62.7 0.670 1.069 0.399 5 0 yes 1.603 3 4
1 3 MET QB 53 yes 100.0 99.0 0.372 0.375 0.004 7 0 no 0.187 0 0
1 3 MET QG 34 yes 100.0 88.6 0.136 0.153 0.018 10 0 no 0.199 0 0
1 5 ASN QB 30 no 90.0 99.8 0.682 0.683 0.001 11 1 no 0.078 0 0
1 5 ASN QD 64 no 25.0 70.3 0.008 0.011 0.003 5 1 no 0.178 0 0
1 6 VAL QG 3 no 75.0 40.0 0.949 2.373 1.424 30 4 yes 1.961 10 19
1 7 VAL QG 8 no 75.0 65.9 2.560 3.887 1.327 21 5 yes 1.859 12 14
1 8 LYS QB 20 no 85.0 94.7 1.729 1.825 0.097 13 4 no 0.895 0 3
1 8 LYS QE 58 no 25.0 97.5 0.123 0.126 0.003 6 0 no 0.239 0 0
1 8 LYS QG 70 no 85.0 43.9 0.092 0.209 0.117 4 0 yes 1.031 1 3
1 10 TYR QB 27 yes 100.0 93.4 1.399 1.498 0.099 12 4 no 0.003 0 0
1 11 ASP QB 23 no 70.0 36.1 0.259 0.716 0.458 12 3 no 0.808 0 12
1 12 LEU QB 10 no 100.0 92.7 7.918 8.546 0.628 19 8 no 0.202 0 0
1 12 LEU QD 1 no 90.0 78.7 8.985 11.411 2.426 54 17 yes 2.435 14 35
1 13 GLN QB 54 yes 75.0 43.5 0.209 0.480 0.271 7 2 no 0.507 0 1
1 13 GLN QE 59 no 40.0 53.3 0.028 0.052 0.024 6 2 no 0.602 0 1
1 13 GLN QG 46 no 45.0 75.9 0.121 0.159 0.038 8 0 yes 1.199 1 3
1 14 ASP QB 41 no 30.0 62.4 0.263 0.422 0.159 9 2 yes 1.766 5 11
1 15 GLY QA 77 yes 100.0 99.7 0.803 0.805 0.002 3 0 no 0.073 0 0
1 16 SER QB 7 no 95.0 95.5 1.115 1.166 0.052 22 6 no 0.429 0 0
1 17 LYS QG 35 yes 100.0 99.9 0.771 0.772 0.001 10 1 no 0.120 0 0
1 18 VAL QG 2 no 100.0 99.7 21.244 21.297 0.054 47 11 no 0.509 0 1
1 19 HIS QB 26 no 100.0 100.0 0.306 0.306 0.000 12 4 no 0.000 0 0
1 20 VAL QG 5 no 95.0 94.4 6.538 6.927 0.389 26 6 yes 1.961 1 3
1 21 PHE QB 29 no 70.0 87.2 0.342 0.392 0.050 11 0 no 0.419 0 0
1 22 LYS QG 56 no 45.0 100.0 0.007 0.007 0.000 7 3 no 0.000 0 0
1 23 ASP QB 45 no 70.0 98.0 1.859 1.897 0.038 8 0 no 0.629 0 1
1 24 GLY QA 69 yes 100.0 100.0 0.110 0.110 0.000 4 0 no 0.000 0 0
1 25 LYS QB 40 no 80.0 73.5 1.552 2.113 0.561 9 2 yes 1.568 3 11
1 25 LYS QG 62 no 75.0 50.6 0.039 0.077 0.038 5 0 no 0.538 0 3
1 26 MET QG 9 yes 100.0 93.4 2.115 2.265 0.150 20 6 no 0.972 0 4
1 27 GLY QA 37 no 100.0 96.2 0.585 0.609 0.023 10 2 no 0.268 0 0
1 28 MET QB 76 no 45.0 98.1 0.459 0.468 0.009 3 0 no 0.266 0 0
1 28 MET QG 17 no 75.0 64.1 1.450 2.261 0.811 14 5 yes 1.348 4 11
1 29 GLU QB 21 no 95.0 97.2 2.783 2.864 0.081 12 1 no 0.628 0 2
1 29 GLU QG 19 no 45.0 32.3 0.094 0.292 0.198 13 2 no 0.627 0 1
1 30 ASN QB 14 no 100.0 99.4 5.492 5.525 0.033 16 4 no 0.305 0 0
1 30 ASN QD 11 no 100.0 99.8 1.430 1.433 0.002 18 8 no 0.124 0 0
1 31 LYS QB 44 no 100.0 100.0 0.105 0.105 0.000 8 0 no 0.000 0 0
1 31 LYS QG 12 no 55.0 14.6 0.079 0.540 0.461 16 1 yes 1.205 5 11
1 32 PHE QB 31 no 65.0 70.8 0.536 0.757 0.221 11 5 no 0.931 0 5
1 34 LYS QB 18 yes 100.0 95.0 0.443 0.466 0.023 14 6 no 0.348 0 0
1 34 LYS QG 55 no 65.0 97.2 0.202 0.208 0.006 7 3 no 0.246 0 0
1 36 MET QG 49 yes 80.0 83.3 0.100 0.120 0.020 8 2 no 0.305 0 0
1 37 ASN QD 75 no 100.0 85.4 0.084 0.098 0.014 3 0 no 0.214 0 0
1 38 MET QB 43 no 90.0 72.4 0.180 0.248 0.069 9 4 no 0.578 0 1
1 38 MET QG 25 no 90.0 79.8 0.180 0.226 0.046 12 4 no 0.920 0 1
1 39 PRO QB 61 no 35.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 39 PRO QD 15 yes 75.0 91.6 0.647 0.707 0.060 15 6 no 0.920 0 1
1 40 GLU QB 74 yes 95.0 99.5 0.124 0.125 0.001 3 0 no 0.114 0 0
1 40 GLU QG 65 no 35.0 46.2 0.100 0.218 0.117 5 2 no 0.645 0 6
1 41 GLY QA 48 yes 100.0 92.2 1.087 1.179 0.092 8 2 no 0.645 0 4
1 42 LYS QB 68 yes 95.0 76.8 0.207 0.269 0.062 4 0 yes 1.010 1 1
1 43 VAL QG 4 no 100.0 99.6 19.735 19.813 0.079 30 11 no 0.811 0 2
1 44 MET QB 24 no 100.0 100.0 0.655 0.655 0.000 12 4 no 0.000 0 0
1 45 GLU QB 39 no 75.0 2.9 0.011 0.378 0.367 9 1 yes 1.407 2 5
1 45 GLU QG 16 no 95.0 52.1 0.271 0.521 0.250 15 7 yes 1.431 1 2
1 47 ARG QB 42 yes 100.0 76.0 0.314 0.414 0.099 9 3 no 0.808 0 3
1 47 ARG QG 83 no 55.0 82.7 0.028 0.034 0.006 2 0 no 0.352 0 0
1 48 ASP QB 36 no 75.0 36.7 0.131 0.357 0.226 10 2 no 0.853 0 5
1 49 GLY QA 38 yes 100.0 71.2 0.562 0.789 0.227 10 6 no 0.853 0 5
1 51 LYS QB 13 no 100.0 97.8 1.804 1.845 0.041 16 4 no 0.198 0 0
1 51 LYS QG 28 no 95.0 21.8 0.061 0.277 0.217 12 6 yes 1.181 1 2
1 52 ILE QG 52 yes 95.0 94.3 0.500 0.530 0.030 7 0 no 0.742 0 1
1 53 ILE QG 22 no 85.0 92.3 0.165 0.178 0.014 12 2 no 0.363 0 0
1 54 MET QB 33 no 55.0 19.7 0.071 0.359 0.288 10 0 yes 1.297 1 5
1 54 MET QG 57 no 85.0 78.3 1.100 1.406 0.305 6 0 yes 1.746 2 2
1 57 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QD 67 no 85.0 92.5 1.088 1.176 0.088 4 0 yes 1.266 1 1
1 58 GLU QB 47 no 65.0 64.3 0.129 0.201 0.072 8 1 yes 1.095 1 5
1 58 GLU QG 51 no 60.0 13.4 0.099 0.733 0.635 7 0 yes 1.377 6 15
1 59 ILE QG 73 no 80.0 6.7 0.001 0.012 0.012 3 0 no 0.300 0 0
1 60 PHE QB 60 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.109 0 0
1 61 ARG QG 78 no 60.0 73.5 0.924 1.257 0.333 3 1 no 0.402 0 0
1 62 LEU QB 71 no 80.0 55.9 0.006 0.011 0.005 4 1 no 0.163 0 0
1 62 LEU QD 6 no 85.0 85.2 2.299 2.698 0.399 22 6 yes 1.345 2 9
1 63 ASP QB 81 no 60.0 60.9 0.024 0.040 0.016 2 0 no 0.314 0 0
1 64 GLU QB 66 no 85.0 17.9 0.002 0.012 0.010 4 0 no 0.202 0 0
1 64 GLU QG 72 no 75.0 74.5 0.006 0.008 0.002 3 0 no 0.391 0 0
1 66 LEU QB 32 yes 90.0 78.5 0.138 0.176 0.038 10 0 no 0.545 0 1
1 66 LEU QD 50 no 55.0 86.8 2.067 2.381 0.315 7 0 yes 1.941 2 4
1 67 ARG QB 80 no 80.0 92.0 0.031 0.034 0.003 2 0 no 0.423 0 0
1 67 ARG QG 79 no 25.0 27.4 0.050 0.183 0.133 2 0 yes 1.207 1 2
1 72 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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