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 |
|
|
642698 |
6mi9   |
30516 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mi9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 27.3
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 51.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 111.469
_Stereo_assign_list.Total_e_high_states 229.544
_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 PRO QB 32 no 100.0 100.0 0.841 0.841 0.000 2 1 no 0.037 0 0
1 1 PRO QD 30 no 100.0 99.9 2.087 2.089 0.002 3 1 no 0.097 0 0
1 2 MET QB 22 no 0.0 0.0 0.000 0.564 0.564 5 0 yes 0.794 0 9
1 2 MET QG 21 no 70.0 62.2 0.073 0.117 0.044 5 0 no 0.902 0 1
1 4 ARG QB 26 no 60.0 73.8 1.246 1.687 0.442 4 0 yes 1.166 2 4
1 4 ARG QD 10 yes 80.0 69.1 0.889 1.286 0.398 7 2 yes 1.230 1 4
1 4 ARG QG 5 yes 80.0 28.1 2.595 9.220 6.625 9 2 yes 2.295 20 24
1 5 ASN QB 12 no 60.0 89.0 0.246 0.276 0.030 7 4 no 0.362 0 0
1 5 ASN QD 16 no 70.0 35.9 0.279 0.778 0.499 6 4 yes 0.891 0 14
1 6 LYS QB 28 yes 90.0 95.7 0.305 0.319 0.014 3 0 no 0.248 0 0
1 6 LYS QD 20 no 100.0 69.9 2.839 4.061 1.222 5 0 yes 1.436 6 9
1 7 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 LEU QD 23 yes 80.0 50.1 1.372 2.741 1.368 5 2 yes 1.474 4 10
1 9 GLY QA 7 no 100.0 98.4 0.486 0.495 0.008 8 3 no 0.780 0 2
1 10 LYS QB 19 yes 100.0 95.0 0.723 0.761 0.038 5 0 no 0.229 0 0
1 10 LYS QD 31 no 80.0 100.0 0.648 0.648 0.000 2 0 no 0.036 0 0
1 10 LYS QG 27 no 80.0 7.2 1.301 18.152 16.851 3 0 yes 4.267 13 18
1 11 ILE QG 8 yes 100.0 49.4 16.121 32.664 16.544 7 0 yes 3.869 26 31
1 12 LEU QB 3 no 100.0 85.9 7.527 8.760 1.233 12 5 no 0.284 0 0
1 13 ARG QB 4 no 100.0 95.2 2.866 3.010 0.144 9 2 no 0.654 0 2
1 13 ARG QD 2 yes 100.0 48.6 30.723 63.229 32.505 17 4 yes 3.879 53 69
1 13 ARG QG 18 no 100.0 92.9 11.580 12.462 0.882 5 0 yes 1.197 2 10
1 14 LYS QB 25 no 100.0 60.6 5.152 8.506 3.353 4 0 yes 2.001 10 10
1 14 LYS QD 29 yes 80.0 43.2 0.920 2.131 1.211 3 1 yes 1.422 5 12
1 14 LYS QE 6 no 100.0 100.0 1.875 1.875 0.000 9 5 no 0.019 0 0
1 14 LYS QG 14 no 100.0 97.4 1.437 1.475 0.038 6 2 no 0.211 0 0
1 18 PHE QB 1 no 100.0 38.6 3.230 8.371 5.141 18 4 yes 2.355 10 14
1 18 PHE QD 11 no 100.0 100.0 4.022 4.022 0.000 7 3 no 0.291 0 0
1 18 PHE QE 24 no 100.0 100.0 5.859 5.859 0.000 5 3 no 0.044 0 0
1 19 LYS QB 9 no 100.0 100.0 2.093 2.093 0.001 7 2 no 0.071 0 0
1 19 LYS QD 17 no 90.0 17.0 1.857 10.902 9.045 5 0 yes 2.392 32 35
1 19 LYS QE 15 no 80.0 37.2 6.037 16.246 10.209 6 4 yes 3.857 13 18
1 19 LYS QG 13 yes 80.0 21.7 0.847 3.906 3.059 6 2 yes 2.097 9 13
stop_
save_
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