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 |
|
|
567997 |
2lzx   |
18783 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lzx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 81.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.047
_Stereo_assign_list.Total_e_high_states 129.384
_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 2 GLY QA 21 yes 100.0 100.0 0.304 0.304 0.000 7 0 no 0.000 0 0
1 6 GLU QB 8 yes 100.0 99.8 2.436 2.441 0.005 13 1 no 0.068 0 0
1 7 GLY QA 24 yes 100.0 100.0 2.434 2.434 0.000 6 0 no 0.000 0 0
1 10 CYS QB 11 yes 100.0 91.3 7.922 8.678 0.756 11 1 no 0.016 0 0
1 11 ASN QB 13 yes 100.0 99.3 0.410 0.413 0.003 10 1 no 0.055 0 0
1 11 ASN QD 27 no 100.0 100.0 2.598 2.599 0.001 5 1 no 0.033 0 0
1 12 VAL QG 2 yes 100.0 98.2 29.450 29.997 0.547 23 4 no 0.089 0 0
1 13 GLU QG 22 yes 100.0 99.7 1.814 1.819 0.005 7 1 no 0.053 0 0
1 14 PHE QB 23 yes 100.0 99.8 1.928 1.931 0.004 6 0 no 0.046 0 0
1 15 TYR QB 12 yes 100.0 96.8 2.282 2.358 0.076 11 4 no 0.069 0 0
1 16 PRO QD 18 yes 100.0 99.7 2.071 2.076 0.005 9 1 no 0.069 0 0
1 17 CYS QB 4 yes 100.0 100.0 1.867 1.867 0.000 19 3 no 0.000 0 0
1 18 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 28 yes 100.0 100.0 1.081 1.081 0.000 4 0 no 0.004 0 0
1 20 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 9 yes 100.0 95.8 2.729 2.848 0.119 13 3 no 0.027 0 0
1 22 GLY QA 20 yes 100.0 100.0 3.227 3.227 0.000 8 3 no 0.013 0 0
1 23 LEU QB 5 yes 100.0 99.9 2.904 2.907 0.003 16 5 no 0.056 0 0
1 23 LEU QD 1 no 100.0 99.6 34.494 34.638 0.143 40 8 no 0.071 0 0
1 25 CYS QB 16 yes 100.0 100.0 3.037 3.037 0.000 10 3 no 0.011 0 0
1 26 ILE QG 3 yes 100.0 72.8 2.100 2.884 0.784 20 3 no 0.025 0 0
1 27 PRO QB 17 yes 100.0 99.7 1.594 1.598 0.005 9 0 no 0.049 0 0
1 27 PRO QD 14 yes 100.0 100.0 3.923 3.923 0.000 10 2 no 0.000 0 0
1 27 PRO QG 26 yes 100.0 99.9 0.777 0.777 0.000 5 0 no 0.021 0 0
1 28 GLY QA 7 yes 100.0 93.2 4.040 4.333 0.293 14 5 no 0.034 0 0
1 29 ASN QB 29 yes 100.0 100.0 0.131 0.131 0.000 3 0 no 0.000 0 0
1 31 ASP QB 19 yes 100.0 99.9 1.728 1.729 0.001 9 3 no 0.034 0 0
1 32 GLY QA 6 no 10.0 0.0 0.000 1.298 1.298 16 6 no 0.000 0 0
1 34 CYS QB 10 yes 100.0 100.0 4.143 4.143 0.001 11 1 no 0.025 0 0
1 35 TYR QB 15 yes 100.0 100.0 3.466 3.466 0.000 10 3 no 0.000 0 0
1 36 TYR QB 25 yes 100.0 100.0 0.447 0.447 0.000 5 0 no 0.000 0 0
1 37 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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