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 |
|
|
629588 |
5wlx   |
30318 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5wlx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.7
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 37.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 85.294
_Stereo_assign_list.Total_e_high_states 182.833
_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 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 HIS QB 12 no 100.0 100.0 1.533 1.533 0.000 9 3 no 0.001 0 0
1 5 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 PHE QB 11 no 100.0 50.0 31.190 62.348 31.158 9 3 yes 5.109 60 60
1 7 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 LEU QD 3 no 100.0 77.1 8.823 11.437 2.614 20 3 yes 1.338 15 30
1 8 GLY QA 17 no 100.0 81.1 2.127 2.623 0.495 6 3 no 0.574 0 5
1 10 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QB 9 no 100.0 47.8 3.303 6.910 3.607 12 2 yes 1.420 40 40
1 12 GLY QA 32 no 100.0 0.0 0.000 0.129 0.129 2 0 no 0.433 0 0
1 13 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 15 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 CYS QB 6 no 100.0 56.2 4.931 8.775 3.844 14 7 yes 2.029 20 20
1 18 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 HIS QB 15 no 100.0 0.0 0.000 1.313 1.313 6 0 yes 1.285 18 20
1 21 LEU QB 4 no 100.0 90.0 5.701 6.332 0.631 18 6 yes 0.588 0 38
1 21 LEU QD 1 no 100.0 96.1 21.739 22.629 0.889 51 14 yes 0.866 0 30
1 23 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 HIS QB 8 no 100.0 91.4 4.926 5.392 0.466 12 2 yes 0.742 0 20
1 25 VAL QG 21 no 100.0 0.0 0.000 0.161 0.161 4 0 no 0.412 0 0
1 26 LYS QB 19 yes 100.0 100.0 0.363 0.363 0.000 5 0 no 0.000 0 0
1 26 LYS QG 18 no 65.0 27.5 1.287 4.687 3.400 5 0 yes 2.171 20 25
1 27 HIS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 GLY QA 10 yes 100.0 8.8 3.201 36.196 32.994 11 4 yes 5.966 41 73
1 29 TRP QB 7 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 30 CYS QB 5 no 100.0 40.4 0.852 2.109 1.256 16 4 yes 1.157 14 20
1 31 VAL QG 2 no 100.0 78.4 5.529 7.051 1.522 30 3 yes 1.305 15 15
1 32 TRP QB 14 no 100.0 71.4 2.031 2.845 0.814 7 2 yes 1.236 4 26
1 33 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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