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 |
|
|
482056 |
1jo7   |
4816 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jo7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 53.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 32
_Stereo_assign_list.Total_e_low_states 0.264
_Stereo_assign_list.Total_e_high_states 42.083
_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 A Q5' 10 no 59.4 100.0 0.687 0.687 0.000 6 2 no 0.035 0 0
1 1 A Q6 31 yes 100.0 100.0 1.874 1.874 0.000 1 0 no 0.018 0 0
1 2 G Q2 30 yes 100.0 100.0 2.387 2.387 0.000 1 0 no 0.027 0 0
1 2 G Q5' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 A Q6 29 yes 100.0 100.0 1.154 1.154 0.000 1 0 no 0.035 0 0
1 5 G Q2 14 no 68.8 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 5 G Q5' 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 A Q6 7 yes 100.0 99.8 1.680 1.683 0.003 9 0 no 0.098 0 0
1 7 A Q6 28 yes 100.0 100.0 2.798 2.799 0.001 1 0 no 0.087 0 0
1 9 C Q4 6 yes 100.0 99.7 4.511 4.524 0.014 9 0 no 0.112 0 0
1 11 A Q5' 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 12 G Q2 27 yes 100.0 100.0 1.769 1.769 0.000 1 0 no 0.025 0 0
1 12 G Q5' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 G Q2 26 yes 100.0 100.0 2.314 2.314 0.001 1 0 no 0.065 0 0
1 13 G Q5' 25 no 9.4 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 14 C Q4 4 yes 100.0 99.8 2.169 2.172 0.004 11 1 no 0.112 0 0
1 14 C Q5' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 U Q5' 15 no 100.0 100.0 1.127 1.127 0.000 3 1 no 0.000 0 0
1 17 C Q4 2 yes 100.0 99.3 1.625 1.637 0.011 12 1 no 0.247 0 0
1 17 C Q5' 1 no 100.0 97.1 0.529 0.545 0.016 20 5 no 0.211 0 0
1 18 G Q5' 11 no 100.0 100.0 0.925 0.926 0.000 5 1 no 0.057 0 0
1 19 G Q2 9 yes 100.0 99.0 4.631 4.676 0.045 8 0 no 0.246 0 0
1 19 G Q5' 32 no 75.0 88.1 0.178 0.202 0.024 1 1 no 0.284 0 0
1 20 C Q4 3 yes 100.0 95.1 2.775 2.916 0.142 12 3 no 0.284 0 0
1 21 C Q4 8 yes 100.0 99.9 2.110 2.113 0.003 9 1 no 0.094 0 0
1 23 G Q2 24 yes 100.0 100.0 2.756 2.757 0.001 1 0 no 0.060 0 0
1 24 C Q4 19 yes 81.3 100.0 0.398 0.399 0.000 2 0 no 0.034 0 0
1 29 G Q2 12 yes 100.0 100.0 0.947 0.947 0.000 4 0 no 0.038 0 0
1 29 G Q5' 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 C Q4 5 yes 100.0 100.0 2.469 2.469 0.000 10 0 no 0.036 0 0
1 30 C Q5' 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 U Q5' 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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