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 |
|
|
632952 |
6hn9   |
34313 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6hn9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 8.7
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 13.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.345
_Stereo_assign_list.Total_e_high_states 15.324
_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 GLY QA 9 no 55.0 10.5 0.006 0.061 0.055 4 0 no 0.436 0 0
1 2 PHE QB 8 no 100.0 82.7 0.010 0.012 0.002 4 0 no 0.187 0 0
1 3 TRP QB 15 no 100.0 97.4 0.063 0.064 0.002 3 0 no 0.398 0 0
1 4 SER QB 7 no 95.0 17.2 0.004 0.021 0.018 4 0 no 0.301 0 0
1 5 SER QB 21 no 25.0 2.3 0.001 0.038 0.037 2 0 no 0.405 0 0
1 6 VAL QG 1 no 95.0 90.5 3.348 3.699 0.352 17 0 yes 2.097 2 4
1 7 TRP QB 4 yes 100.0 98.9 2.185 2.209 0.024 5 0 no 0.256 0 0
1 8 ASP QB 20 no 10.0 100.0 0.008 0.008 0.000 2 0 no 0.001 0 0
1 9 GLY QA 23 no 100.0 100.0 0.258 0.258 0.000 1 0 no 0.000 0 0
1 11 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QB 6 no 100.0 97.5 0.050 0.051 0.001 4 0 no 0.047 0 0
1 13 VAL QG 2 yes 100.0 100.0 0.802 0.802 0.000 6 0 no 0.000 0 0
1 17 ILE QG 14 no 65.0 24.6 0.168 0.682 0.514 3 0 yes 1.305 7 7
1 18 ILE QG 13 no 95.0 43.0 0.005 0.011 0.006 3 0 no 0.239 0 0
1 20 ASN QB 3 no 95.0 96.1 0.004 0.004 0.000 6 2 no 0.193 0 0
1 20 ASN QD 10 no 100.0 99.8 2.322 2.327 0.005 4 2 no 0.202 0 0
1 24 CYS QB 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 12 no 55.0 41.8 0.066 0.158 0.092 3 0 no 0.475 0 0
1 29 CYS QB 11 no 45.0 0.6 0.001 0.098 0.097 3 0 no 0.554 0 1
1 31 SER QB 17 no 100.0 86.5 3.673 4.248 0.575 3 1 no 0.220 0 0
1 32 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 LYS QB 16 no 60.0 1.3 0.007 0.573 0.566 3 1 yes 1.661 5 9
stop_
save_
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