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 |
|
|
582209 |
2mtj   |
25163 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mtj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 21
_Stereo_assign_list.Total_e_low_states 0.008
_Stereo_assign_list.Total_e_high_states 12.084
_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 Q5' 26 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.006 0 0
1 4 C Q4 31 no 100.0 99.9 1.069 1.071 0.001 13 4 no 0.052 0 0
1 4 C Q5' 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 5 C Q4 28 no 100.0 100.0 0.412 0.412 0.000 15 4 no 0.016 0 0
1 6 U Q5' 16 no 100.0 0.0 0.000 0.000 0.000 19 5 no 0.000 0 0
1 7 C Q4 45 no 100.0 100.0 0.447 0.447 0.000 6 0 no 0.000 0 0
1 8 C Q4 30 no 100.0 100.0 1.048 1.048 0.000 13 4 no 0.009 0 0
1 9 C Q4 40 no 100.0 100.0 0.597 0.597 0.000 8 4 no 0.023 0 0
1 9 C Q5' 32 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 10 G Q5' 18 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 11 U Q5' 19 no 85.7 100.0 0.013 0.013 0.000 18 5 no 0.000 0 0
1 12 C Q4 38 no 100.0 98.9 0.488 0.494 0.005 9 2 no 0.092 0 0
1 12 C Q5' 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 13 C Q4 39 no 100.0 100.0 0.496 0.496 0.000 8 2 no 0.000 0 0
1 14 U Q5' 1 no 100.0 0.0 0.000 0.000 0.000 26 7 no 0.000 0 0
1 15 U Q5' 17 no 100.0 100.0 0.029 0.029 0.000 19 7 no 0.000 0 0
1 16 G Q5' 5 no 100.0 100.0 0.036 0.036 0.000 23 8 no 0.000 0 0
1 17 G Q5' 14 no 100.0 100.0 0.014 0.014 0.000 21 6 no 0.000 0 0
1 19 C Q4 37 no 100.0 99.9 0.615 0.616 0.001 9 0 no 0.045 0 0
1 19 C Q5' 21 no 100.0 0.0 0.000 0.000 0.000 17 3 no 0.000 0 0
1 20 G Q5' 13 no 85.7 100.0 0.042 0.042 0.000 21 6 no 0.000 0 0
1 21 G Q2 44 no 85.7 100.0 0.143 0.143 0.000 6 0 no 0.000 0 0
1 21 G Q5' 12 no 100.0 0.0 0.000 0.000 0.000 21 6 no 0.000 0 0
1 22 U Q5' 2 no 100.0 100.0 1.073 1.073 0.000 26 8 no 0.008 0 0
1 23 C Q5' 25 no 95.2 100.0 1.451 1.451 0.000 16 5 no 0.008 0 0
1 24 G Q5' 22 no 100.0 0.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 25 A Q5' 27 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 26 G Q5' 8 no 100.0 100.0 0.395 0.395 0.000 22 6 no 0.000 0 0
1 27 C Q4 43 no 100.0 100.0 0.400 0.400 0.000 6 0 no 0.000 0 0
1 27 C Q5' 4 no 100.0 100.0 0.292 0.292 0.000 24 8 no 0.000 0 0
1 28 G Q5' 10 no 100.0 100.0 0.331 0.331 0.000 22 7 no 0.000 0 0
1 29 A Q5' 7 no 100.0 100.0 0.000 0.000 0.000 22 6 no 0.010 0 0
1 30 A Q5' 6 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.000 0 0
1 32 G Q5' 11 no 100.0 100.0 0.554 0.554 0.000 21 6 no 0.000 0 0
1 33 C Q4 42 no 100.0 100.0 0.400 0.400 0.000 6 0 no 0.012 0 0
1 33 C Q5' 33 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 34 U Q5' 34 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 36 G Q5' 9 no 14.3 100.0 0.015 0.015 0.000 22 7 no 0.000 0 0
1 38 G Q5' 3 no 57.1 100.0 0.113 0.113 0.000 25 10 no 0.000 0 0
1 40 U Q5' 23 no 9.5 100.0 0.005 0.005 0.000 16 3 no 0.003 0 0
1 41 U Q5' 29 no 100.0 100.0 0.459 0.459 0.000 13 1 no 0.007 0 0
1 42 G Q5' 20 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 43 G Q5' 15 no 100.0 100.0 0.185 0.185 0.000 19 3 no 0.000 0 0
1 45 C Q4 41 no 100.0 100.0 0.316 0.316 0.000 6 0 no 0.000 0 0
1 47 G Q5' 24 no 100.0 100.0 0.637 0.637 0.000 16 4 no 0.000 0 0
stop_
save_
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