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 |
|
|
450167 |
2qh3   |
7404 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2qh3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.243
_Stereo_assign_list.Total_e_high_states 8.940
_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' 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.021 0 0
1 2 G Q5' 11 yes 100.0 100.0 0.196 0.196 0.000 5 1 no 0.000 0 0
1 3 A Q5' 8 no 25.0 97.7 0.000 0.000 0.000 6 0 no 0.008 0 0
1 4 G Q5' 10 no 100.0 99.9 0.015 0.015 0.000 5 0 no 0.268 0 0
1 5 U Q5' 20 no 45.0 8.6 0.000 0.002 0.002 3 0 no 0.078 0 0
1 6 G Q5' 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 C Q4 19 no 100.0 99.9 2.208 2.210 0.002 3 0 no 0.052 0 0
1 7 C Q5' 7 no 100.0 99.0 0.030 0.030 0.000 6 0 no 0.341 0 0
1 8 C Q4 24 no 100.0 100.0 0.425 0.425 0.000 2 0 no 0.008 0 0
1 8 C Q5' 6 no 95.0 100.0 0.076 0.076 0.000 6 0 no 0.552 0 1
1 9 U Q5' 5 no 70.0 88.0 0.001 0.001 0.000 6 0 no 0.105 0 0
1 10 U Q5' 2 yes 100.0 97.2 2.717 2.796 0.079 9 3 no 0.344 0 0
1 11 A Q5' 3 yes 100.0 90.2 1.228 1.362 0.134 8 0 no 0.447 0 0
1 12 C Q5' 4 no 100.0 39.3 0.000 0.001 0.001 7 2 no 0.086 0 0
1 13 U Q5' 18 no 20.0 96.0 0.006 0.006 0.000 4 0 no 0.054 0 0
1 14 G Q5' 1 yes 85.0 87.6 0.169 0.194 0.024 9 2 no 0.303 0 0
1 15 U Q5' 22 no 100.0 100.0 0.002 0.002 0.000 3 1 no 0.164 0 0
1 17 G Q5' 17 no 100.0 100.0 0.077 0.077 0.000 4 0 no 0.589 0 2
1 18 C Q4 16 no 100.0 100.0 0.443 0.444 0.000 4 0 no 0.026 0 0
1 19 A Q5' 15 no 5.0 50.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 20 C Q4 14 no 100.0 99.7 0.405 0.406 0.001 4 0 no 0.070 0 0
1 20 C Q5' 9 no 85.0 98.6 0.001 0.001 0.000 5 0 no 0.015 0 0
1 22 C Q4 13 no 100.0 100.0 0.421 0.421 0.000 4 0 no 0.040 0 0
1 22 C Q5' 12 yes 100.0 100.0 0.274 0.274 0.000 4 0 no 0.012 0 0
1 23 C Q5' 23 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.082 0 0
stop_
save_
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