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 |
|
|
616954 |
5uf3   |
30224 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5uf3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.0
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 0.959
_Stereo_assign_list.Total_e_high_states 34.316
_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 33 no 100.0 100.0 0.947 0.947 0.000 1 0 no 0.000 0 0
1 1 G Q5' 2 no 100.0 99.9 0.401 0.401 0.000 6 0 no 0.044 0 0
1 2 G Q2 32 no 100.0 100.0 1.066 1.066 0.000 1 0 no 0.000 0 0
1 2 G Q5' 14 no 100.0 99.8 0.526 0.527 0.001 4 0 no 0.044 0 0
1 3 A Q5' 13 no 100.0 99.2 0.488 0.492 0.004 4 0 no 0.119 0 0
1 3 A Q6 31 no 100.0 100.0 1.303 1.303 0.000 1 0 no 0.000 0 0
1 4 C Q4 30 no 100.0 100.0 2.175 2.175 0.000 1 0 no 0.000 0 0
1 4 C Q5' 12 no 100.0 100.0 0.209 0.209 0.000 4 0 no 0.000 0 0
1 5 A Q5' 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 A Q6 29 no 100.0 100.0 2.306 2.306 0.000 1 0 no 0.000 0 0
1 6 U Q5' 11 no 100.0 100.0 0.319 0.319 0.000 4 0 no 0.000 0 0
1 7 A Q5' 10 no 100.0 100.0 0.228 0.228 0.000 4 0 no 0.000 0 0
1 7 A Q6 28 no 100.0 90.8 4.835 5.326 0.492 1 0 yes 0.767 0 8
1 8 A Q5' 9 no 100.0 83.4 0.834 1.000 0.166 4 0 no 0.466 0 0
1 9 G Q2 27 no 100.0 100.0 1.677 1.677 0.000 1 0 no 0.000 0 0
1 10 G Q2 26 no 100.0 99.3 1.862 1.875 0.013 1 0 no 0.130 0 0
1 13 A Q5' 16 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 A Q5' 8 no 100.0 56.0 0.058 0.104 0.046 4 0 no 0.225 0 0
1 15 C Q4 25 no 100.0 100.0 0.828 0.828 0.000 1 0 no 0.000 0 0
1 15 C Q5' 7 no 100.0 100.0 0.110 0.110 0.000 4 0 no 0.018 0 0
1 16 C Q4 24 no 100.0 100.0 2.185 2.185 0.000 1 0 no 0.000 0 0
1 16 C Q5' 6 no 100.0 88.2 0.187 0.213 0.025 4 0 no 0.237 0 0
1 17 U Q5' 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 A Q5' 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 A Q6 23 no 100.0 100.0 2.399 2.400 0.001 1 0 no 0.053 0 0
1 19 U Q5' 3 no 100.0 100.0 0.534 0.534 0.000 5 0 no 0.007 0 0
1 20 G Q2 22 no 100.0 100.0 0.675 0.675 0.000 1 0 no 0.000 0 0
1 20 G Q5' 1 no 100.0 69.2 0.467 0.675 0.208 6 0 no 0.473 0 0
1 21 U Q5' 15 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 C Q4 21 no 100.0 100.0 3.020 3.021 0.001 1 0 no 0.034 0 0
1 22 C Q5' 5 no 100.0 99.7 0.272 0.273 0.001 4 0 no 0.045 0 0
1 23 C Q4 20 no 100.0 99.9 3.143 3.145 0.002 1 0 no 0.090 0 0
1 23 C Q5' 4 no 100.0 100.0 0.303 0.303 0.000 4 0 no 0.000 0 0
stop_
save_
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