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 |
|
|
547712 |
2lwk   |
18633 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 1.320
_Stereo_assign_list.Total_e_high_states 41.866
_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 2 A Q6 32 no 100.0 100.0 1.857 1.857 0.000 1 0 no 0.000 0 0
1 3 G Q2 31 no 100.0 100.0 1.738 1.738 0.000 1 0 no 0.000 0 0
1 3 G Q5' 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 A Q6 12 no 100.0 100.0 2.543 2.543 0.000 3 0 no 0.000 0 0
1 6 G Q2 29 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 6 G Q5' 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 A Q6 11 no 100.0 100.0 1.802 1.802 0.000 3 0 no 0.000 0 0
1 8 A Q5' 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 A Q6 17 no 100.0 100.0 1.682 1.682 0.000 2 0 no 0.000 0 0
1 10 C Q4 10 no 100.0 100.0 0.507 0.507 0.000 3 0 no 0.000 0 0
1 10 C Q5' 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 A Q6 15 no 100.0 84.9 0.349 0.412 0.062 2 0 no 0.392 0 0
1 12 A Q6 14 no 100.0 100.0 1.544 1.545 0.000 2 0 no 0.038 0 0
1 13 G Q2 27 no 100.0 100.0 2.200 2.200 0.000 1 0 no 0.000 0 0
1 13 G Q5' 26 no 18.8 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 14 G Q2 25 no 100.0 100.0 1.652 1.652 0.000 1 0 no 0.000 0 0
1 14 G Q5' 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 C Q4 6 no 100.0 100.0 2.946 2.946 0.000 4 0 no 0.000 0 0
1 15 C Q5' 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 U Q5' 9 no 100.0 98.2 2.748 2.799 0.050 3 0 no 0.261 0 0
1 18 C Q4 8 no 100.0 76.6 1.443 1.883 0.440 3 0 yes 0.758 0 16
1 18 C Q5' 3 no 100.0 65.8 1.371 2.083 0.712 5 1 yes 1.177 4 13
1 19 G Q2 22 no 100.0 100.0 1.714 1.714 0.000 1 0 no 0.000 0 0
1 19 G Q5' 2 no 100.0 99.2 4.395 4.428 0.033 5 1 no 0.439 0 0
1 20 G Q2 7 no 100.0 100.0 2.075 2.075 0.000 3 0 no 0.000 0 0
1 20 G Q5' 21 no 100.0 99.2 0.183 0.185 0.001 1 0 no 0.153 0 0
1 21 C Q4 5 no 100.0 100.0 1.970 1.970 0.000 4 0 no 0.000 0 0
1 22 C Q4 1 no 100.0 100.0 3.400 3.400 0.000 5 0 no 0.000 0 0
1 23 U Q5' 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 C Q5' 19 no 100.0 99.8 0.100 0.100 0.000 1 0 no 0.362 0 0
1 30 G Q2 13 no 100.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 31 C Q4 4 no 100.0 99.1 2.307 2.328 0.021 4 0 no 0.161 0 0
stop_
save_
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