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 |
|
|
411445 |
2aqy   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aqy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_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 0.179
_Stereo_assign_list.Total_e_high_states 8.493
_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 DG Q2' 20 no 100.0 0.0 0.000 0.012 0.012 7 0 no 0.150 0 0
1 3 DG Q2' 21 no 100.0 100.0 0.314 0.314 0.000 6 0 no 0.000 0 0
1 4 DT Q2' 12 no 100.0 98.9 0.493 0.499 0.005 9 0 no 0.115 0 0
1 5 DT Q2' 11 no 100.0 100.0 0.452 0.452 0.000 9 0 no 0.000 0 0
1 6 DA Q2' 18 no 100.0 97.1 0.391 0.402 0.012 8 0 no 0.165 0 0
1 7 DG Q2' 17 no 100.0 99.0 0.291 0.294 0.003 8 0 no 0.078 0 0
1 8 DG Q2' 9 no 70.0 56.8 0.017 0.030 0.013 10 0 no 0.250 0 0
1 9 DG Q2' 8 no 100.0 97.6 0.637 0.653 0.016 10 0 no 0.172 0 0
1 10 DT Q2' 7 no 100.0 93.4 0.680 0.728 0.048 10 0 no 0.252 0 0
1 11 DT Q2' 6 no 100.0 98.7 1.099 1.113 0.014 10 0 no 0.153 0 0
1 12 DA Q2' 16 no 100.0 100.0 0.176 0.176 0.000 8 0 no 0.000 0 0
1 13 DG Q2' 5 no 90.0 77.8 0.092 0.118 0.026 10 0 no 0.199 0 0
1 14 DG Q2' 15 no 100.0 99.7 0.243 0.244 0.001 8 0 no 0.045 0 0
1 15 DG Q2' 2 no 100.0 96.8 0.152 0.157 0.005 11 0 no 0.143 0 0
1 16 DT Q2' 14 no 100.0 100.0 0.446 0.446 0.000 8 0 no 0.000 0 0
2 1 DT Q2' 4 no 100.0 96.7 0.369 0.382 0.012 10 0 no 0.150 0 0
2 2 DA Q2' 3 no 100.0 100.0 0.306 0.306 0.000 10 0 no 0.033 0 0
2 3 DG Q2' 1 no 100.0 99.6 0.734 0.737 0.003 11 0 no 0.094 0 0
2 4 DG Q2' 10 no 100.0 99.4 0.685 0.689 0.004 9 0 no 0.146 0 0
2 5 DG Q2' 19 no 100.0 99.1 0.382 0.385 0.003 7 0 no 0.168 0 0
2 6 DU Q2' 13 no 100.0 99.8 0.355 0.356 0.001 8 0 no 0.056 0 0
stop_
save_
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