NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
371788 |
1cwx   |
4669 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cwx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 4
_Stereo_assign_list.Total_e_low_states 1.784
_Stereo_assign_list.Total_e_high_states 22.987
_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 ASN QB 9 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 4 PRO QD 10 no 25.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 5 LYS QB 33 no 50.0 100.0 0.151 0.151 0.000 1 1 no 0.000 0 0
1 6 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 15 no 75.0 100.0 0.133 0.133 0.000 5 1 no 0.000 0 0
1 7 GLN QB 19 no 100.0 100.0 0.256 0.256 0.000 4 0 no 0.000 0 0
1 9 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QB 28 no 25.0 100.0 0.035 0.035 0.000 2 0 no 0.000 0 0
1 16 ARG QB 23 no 100.0 93.4 0.598 0.640 0.042 3 0 no 0.231 0 0
1 18 PRO QB 18 no 100.0 76.0 0.346 0.455 0.109 4 0 no 0.334 0 0
1 18 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QB 8 no 100.0 26.0 0.112 0.430 0.318 8 0 no 0.379 0 0
1 19 GLN QE 14 no 100.0 100.0 5.675 5.676 0.000 5 1 no 0.022 0 0
1 20 ASP QB 1 no 100.0 16.9 0.036 0.215 0.178 17 0 no 0.391 0 0
1 22 LYS QG 5 no 100.0 98.1 2.843 2.898 0.055 13 1 no 0.246 0 0
1 23 PHE QB 4 no 100.0 66.0 0.484 0.734 0.249 14 4 no 0.349 0 0
1 24 PRO QB 20 no 100.0 92.4 2.614 2.828 0.214 4 1 no 0.345 0 0
1 24 PRO QD 2 no 100.0 84.7 1.220 1.442 0.221 17 5 no 0.349 0 0
1 28 GLN QB 22 no 50.0 57.4 0.097 0.170 0.072 3 0 no 0.400 0 0
1 29 ILE QG 21 no 75.0 99.7 0.221 0.221 0.001 3 0 no 0.048 0 0
1 31 GLY QA 7 no 100.0 81.1 0.707 0.872 0.165 10 4 no 0.396 0 0
1 32 GLY QA 12 no 100.0 0.0 0.000 0.073 0.073 6 0 no 0.284 0 0
1 33 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 TYR QB 3 no 100.0 97.9 1.279 1.307 0.028 14 4 no 0.207 0 0
1 37 PRO QB 31 no 25.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 PRO QD 6 no 25.0 35.8 0.013 0.037 0.024 11 0 no 0.122 0 0
1 38 ARG QB 27 no 100.0 97.5 1.237 1.269 0.032 2 0 no 0.348 0 0
1 39 ARG QB 26 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.078 0 0
1 40 GLY QA 13 no 100.0 100.0 3.146 3.146 0.000 6 4 no 0.029 0 0
1 41 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 PRO QD 11 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.029 0 0
1 43 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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