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 |
|
|
519707 |
2ldt   |
17682 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ldt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 27.3
_Stereo_assign_list.Model_count 13
_Stereo_assign_list.Total_e_low_states 10.124
_Stereo_assign_list.Total_e_high_states 66.505
_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 13 no 100.0 100.0 2.109 2.109 0.000 3 0 no 0.000 0 0
1 2 G Q2 12 no 100.0 100.0 1.752 1.752 0.000 3 0 no 0.000 0 0
1 3 G Q2 9 no 100.0 42.4 0.521 1.227 0.706 4 1 no 0.389 0 0
1 4 G Q2 11 no 100.0 100.0 1.433 1.433 0.000 3 0 no 0.000 0 0
1 5 A Q6 2 no 100.0 96.6 5.575 5.769 0.194 8 1 no 0.493 0 0
1 6 G Q2 8 no 100.0 96.5 3.046 3.157 0.111 4 0 no 0.535 0 1
1 11 G Q2 5 no 100.0 99.9 0.950 0.951 0.001 5 0 no 0.095 0 0
1 12 C Q4 10 no 100.0 100.0 2.324 2.324 0.000 3 0 no 0.000 0 0
1 13 C Q4 1 no 100.0 77.6 2.261 2.914 0.653 8 1 yes 0.828 0 13
1 14 G Q2 16 no 100.0 65.7 11.216 17.084 5.868 2 0 yes 2.467 13 13
1 15 C Q5' 15 no 100.0 86.7 2.222 2.564 0.341 2 0 yes 0.686 0 13
1 16 A Q6 22 no 100.0 100.0 2.851 2.851 0.000 1 0 no 0.000 0 0
1 17 A Q6 21 no 100.0 100.0 2.672 2.672 0.000 1 0 no 0.000 0 0
1 18 G Q2 7 no 100.0 97.0 1.761 1.814 0.054 4 0 no 0.443 0 0
1 19 G Q2 6 no 100.0 60.0 0.882 1.469 0.587 5 1 no 0.229 0 0
1 22 A Q6 14 yes 100.0 96.8 2.881 2.976 0.094 2 0 no 0.688 0 1
1 25 A Q6 20 no 84.6 79.3 1.456 1.837 0.381 1 0 yes 1.621 2 2
1 26 C Q4 4 no 100.0 89.9 2.254 2.507 0.253 5 0 yes 0.607 0 7
1 28 C Q4 3 no 100.0 73.8 2.480 3.360 0.880 6 2 yes 0.889 0 13
1 29 C Q4 19 no 100.0 100.0 1.650 1.650 0.000 1 0 no 0.000 0 0
1 30 C Q4 18 no 100.0 100.0 1.930 1.930 0.000 1 0 no 0.000 0 0
1 31 C Q4 17 no 100.0 100.0 2.155 2.155 0.000 1 0 no 0.000 0 0
stop_
save_
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