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 |
|
|
559773 |
2m4q   |
19018 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.697
_Stereo_assign_list.Total_e_high_states 67.808
_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 G Q2 30 no 100.0 100.0 4.904 4.904 0.000 2 0 no 0.019 0 0
1 1 G Q5' 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 G Q2 29 no 100.0 100.0 4.625 4.626 0.000 2 0 no 0.018 0 0
1 3 C Q4 7 no 100.0 100.0 2.902 2.903 0.001 9 2 no 0.050 0 0
1 4 G Q2 28 no 100.0 100.0 4.439 4.439 0.000 2 0 no 0.026 0 0
1 4 G Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 5 U Q5' 35 no 20.0 100.0 0.067 0.067 0.000 1 0 no 0.000 0 0
1 6 C Q4 34 no 100.0 99.9 2.271 2.274 0.003 1 0 no 0.099 0 0
1 7 A Q5' 17 no 90.0 100.0 0.077 0.077 0.000 4 0 no 0.000 0 0
1 7 A Q6 38 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 C Q4 12 no 100.0 99.9 2.896 2.899 0.003 8 4 no 0.090 0 0
1 9 A Q5' 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 A Q6 11 no 100.0 100.0 2.203 2.203 0.000 9 8 no 0.038 0 0
1 10 C Q4 4 no 100.0 100.0 2.880 2.880 0.000 14 9 no 0.035 0 0
1 10 C Q5' 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 C Q4 2 no 100.0 99.9 1.926 1.928 0.002 16 6 no 0.089 0 0
1 11 C Q5' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 U Q5' 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 13 U Q5' 3 yes 90.0 75.5 1.313 1.739 0.426 14 1 no 0.716 0 7
1 14 C Q4 13 no 70.0 58.5 0.485 0.829 0.344 5 1 yes 1.197 1 4
1 14 C Q5' 1 no 100.0 34.8 0.982 2.824 1.841 31 4 yes 1.576 6 20
1 15 G Q2 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 G Q5' 5 no 100.0 99.8 1.737 1.742 0.004 12 4 no 0.691 0 4
1 16 G Q2 8 no 100.0 99.9 4.861 4.864 0.003 9 3 no 0.082 0 0
1 16 G Q5' 18 no 100.0 0.0 0.000 0.065 0.065 3 0 no 0.320 0 0
1 17 G Q2 23 no 100.0 100.0 4.527 4.528 0.001 2 0 no 0.049 0 0
1 17 G Q5' 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 G Q2 22 no 100.0 100.0 4.726 4.726 0.000 2 0 no 0.033 0 0
1 20 A Q5' 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 A Q5' 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 A Q6 37 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 G Q2 21 no 100.0 100.0 4.324 4.324 0.000 2 0 no 0.027 0 0
1 24 C Q4 6 no 100.0 100.0 2.407 2.407 0.000 9 2 no 0.013 0 0
1 24 C Q5' 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 G Q2 20 no 100.0 100.0 4.369 4.369 0.000 2 0 no 0.029 0 0
1 26 C Q4 10 no 100.0 100.0 2.957 2.958 0.001 9 4 no 0.069 0 0
1 26 C Q5' 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 C Q4 9 no 100.0 100.0 3.232 3.233 0.000 9 4 no 0.025 0 0
stop_
save_
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