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 |
|
|
369276 |
1ba6   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ba6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_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 10
_Stereo_assign_list.Total_e_low_states 0.554
_Stereo_assign_list.Total_e_high_states 5.177
_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 1 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 16 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.263 0 0
1 4 PHE QB 4 no 80.0 92.7 0.243 0.262 0.019 8 0 no 0.187 0 0
1 5 ARG QB 21 no 100.0 0.0 0.000 0.003 0.003 3 0 no 0.103 0 0
1 6 HIS QB 15 no 60.0 89.1 0.564 0.633 0.069 4 0 no 0.314 0 0
1 7 ASP QB 7 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.118 0 0
1 9 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 14 no 100.0 99.3 1.906 1.920 0.014 4 0 no 0.147 0 0
1 14 HIS QB 6 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.292 0 0
1 16 LYS QB 13 no 100.0 98.8 0.743 0.752 0.009 4 0 no 0.204 0 0
1 16 LYS QD 12 no 60.0 99.9 0.394 0.395 0.000 4 0 no 0.050 0 0
1 17 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 22 GLU QB 9 no 100.0 41.4 0.059 0.141 0.083 6 2 no 0.295 0 0
1 22 GLU QG 8 no 100.0 70.5 0.058 0.083 0.024 6 2 no 0.266 0 0
1 23 ASP QB 3 no 100.0 0.0 0.000 0.069 0.069 8 0 no 0.297 0 0
1 24 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 25 GLY QA 19 no 100.0 14.3 0.003 0.024 0.020 3 0 no 0.171 0 0
1 27 ASN QB 1 no 100.0 0.0 0.000 0.092 0.092 13 4 no 0.310 0 0
1 27 ASN QD 10 no 100.0 32.8 0.029 0.089 0.060 6 4 no 0.310 0 0
1 29 GLY QA 18 no 90.0 0.1 0.000 0.026 0.026 3 0 no 0.264 0 0
1 31 ILE QG 11 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.131 0 0
1 32 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLY QA 17 no 100.0 96.1 0.624 0.649 0.025 3 0 no 0.165 0 0
stop_
save_
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