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 |
|
|
609115 |
5kj3   |
30119 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kj3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 38.5
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 19.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.048
_Stereo_assign_list.Total_e_high_states 43.526
_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 MET QB 14 yes 100.0 99.7 3.847 3.857 0.010 6 3 no 0.084 0 0
1 2 MET QG 11 yes 90.0 79.5 2.733 3.440 0.707 7 2 yes 1.529 6 6
1 3 ASP QB 6 no 100.0 44.1 0.285 0.646 0.361 10 0 no 0.360 0 0
1 4 TRP QB 5 yes 100.0 48.3 0.259 0.537 0.278 10 0 no 0.491 0 0
1 5 GLY QA 4 no 100.0 75.7 0.351 0.464 0.112 11 3 no 0.337 0 0
1 7 LEU QB 3 yes 100.0 96.1 4.223 4.393 0.170 11 1 no 0.365 0 0
1 7 LEU QD 1 no 100.0 25.1 1.394 5.564 4.170 29 10 yes 1.395 2 2
1 8 GLN QB 13 yes 100.0 98.7 0.439 0.445 0.006 6 2 no 0.091 0 0
1 8 GLN QE 2 yes 100.0 49.1 1.139 2.320 1.181 19 8 yes 0.899 0 20
1 8 GLN QG 8 yes 100.0 94.8 3.647 3.848 0.200 10 5 no 0.436 0 0
1 10 ILE QG 21 yes 100.0 100.0 2.258 2.258 0.000 3 0 no 0.005 0 0
1 11 LEU QB 7 no 100.0 92.7 3.359 3.625 0.266 10 1 no 0.338 0 0
1 11 LEU QD 10 no 100.0 96.8 4.441 4.587 0.146 7 1 no 0.094 0 0
1 12 GLY QA 16 yes 100.0 87.0 0.519 0.596 0.077 5 2 no 0.338 0 0
1 13 GLY QA 25 no 90.0 89.8 0.205 0.228 0.023 1 0 no 0.474 0 0
1 14 VAL QG 9 no 90.0 96.0 0.886 0.922 0.037 7 0 no 0.571 0 1
1 15 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 16 LYS QB 24 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.024 0 0
1 16 LYS QG 23 no 45.0 85.3 0.002 0.002 0.000 1 0 no 0.067 0 0
1 17 HIS QB 19 no 20.0 26.2 0.000 0.001 0.001 4 0 no 0.091 0 0
1 18 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 SER QB 15 no 40.0 10.2 0.100 0.983 0.883 5 1 no 0.757 0 11
1 21 ILE QG 12 no 70.0 24.6 0.587 2.387 1.800 7 3 yes 2.222 8 33
1 22 GLY QA 17 no 65.0 22.1 0.361 1.636 1.275 5 3 yes 1.931 2 8
1 23 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 LYS QD 26 yes 80.0 56.1 0.441 0.786 0.345 1 1 no 0.806 0 2
stop_
save_
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