NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
487005 |
1amb   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1amb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 50.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 743.861
_Stereo_assign_list.Total_e_high_states 957.954
_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 GLU QB 12 no 100.0 2.0 0.003 0.152 0.149 8 0 no 0.195 0 0
1 5 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 8 no 100.0 21.3 30.793 144.629 113.836 10 2 yes 7.544 2 2
1 12 VAL QG 2 no 100.0 46.8 58.152 124.264 66.112 20 2 yes 5.359 4 4
1 13 HIS QB 19 no 100.0 100.0 0.587 0.587 0.000 2 0 no 0.000 0 0
1 14 HIS QB 7 yes 100.0 57.5 21.279 37.016 15.737 10 2 yes 2.686 2 4
1 15 GLN QB 11 no 100.0 100.0 2.346 2.346 0.000 8 0 no 0.005 0 0
1 15 GLN QE 16 no 100.0 43.1 13.199 30.655 17.457 6 2 yes 2.874 2 2
1 15 GLN QG 5 yes 100.0 13.0 21.180 162.350 141.171 12 0 yes 8.392 2 2
1 16 LYS QB 10 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.023 0 0
1 20 PHE QB 4 no 100.0 10.0 10.679 106.880 96.201 12 0 yes 5.667 4 4
1 22 GLU QB 3 yes 100.0 41.4 9.962 24.084 14.122 16 6 yes 2.605 2 2
1 22 GLU QG 6 no 100.0 25.6 0.032 0.126 0.094 12 6 no 0.026 0 0
1 23 ASP QB 9 no 100.0 98.5 2.217 2.251 0.034 8 0 no 0.125 0 0
1 24 VAL QG 1 no 100.0 14.2 34.286 241.960 207.674 26 2 yes 7.492 6 6
1 25 GLY QA 14 yes 100.0 14.9 6.919 46.355 39.436 6 0 yes 4.399 2 4
1 27 ASN QD 13 no 100.0 0.1 0.022 31.860 31.838 8 2 yes 3.236 4 4
1 28 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 LYS QG 17 no 100.0 100.0 2.437 2.438 0.001 6 4 no 0.019 0 0
stop_
save_
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