Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
595316 | 2mvy RC | 25291 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.9
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.969
_Stereo_assign_list.Total_e_high_states 81.032
_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 32 no 100.0 99.4 4.760 4.790 0.030 2 0 no 0.155 0 0
1 1 G Q5' 14 no 100.0 100.0 0.060 0.060 0.000 3 0 no 0.000 0 0
1 2 G Q2 31 no 100.0 99.9 4.370 4.372 0.002 2 0 no 0.049 0 0
1 2 G Q5' 30 no 100.0 100.0 0.060 0.060 0.000 2 0 no 0.000 0 0
1 3 A Q5' 29 no 100.0 100.0 0.062 0.062 0.000 2 0 no 0.000 0 0
1 3 A Q6 28 no 100.0 97.2 3.860 3.969 0.110 2 0 no 0.331 0 0
1 4 C Q4 4 no 100.0 98.1 5.639 5.749 0.110 5 0 no 0.329 0 0
1 4 C Q5' 13 no 100.0 100.0 1.105 1.105 0.000 3 0 no 0.000 0 0
1 5 U Q5' 12 no 100.0 100.0 1.487 1.487 0.000 3 0 no 0.000 0 0
1 6 A Q5' 27 no 100.0 100.0 0.062 0.062 0.000 2 0 no 0.000 0 0
1 6 A Q6 6 no 100.0 86.7 6.024 6.948 0.924 4 0 yes 0.961 0 1
1 7 G Q2 26 no 100.0 97.8 5.746 5.873 0.126 2 0 no 0.354 0 0
1 7 G Q5' 11 no 100.0 100.0 0.586 0.586 0.000 3 0 no 0.000 0 0
1 8 U Q5' 25 no 100.0 100.0 0.063 0.063 0.000 2 0 no 0.000 0 0
1 9 C Q4 3 no 100.0 99.8 2.971 2.978 0.007 5 0 no 0.083 0 0
1 9 C Q5' 24 no 100.0 100.0 0.061 0.061 0.000 2 0 no 0.000 0 0
1 10 C Q4 34 no 100.0 99.9 3.083 3.087 0.004 1 0 no 0.062 0 0
2 1 G Q2 23 no 100.0 99.7 5.180 5.196 0.016 2 0 no 0.115 0 0
2 1 G Q5' 10 no 100.0 100.0 0.062 0.062 0.000 3 0 no 0.000 0 0
2 2 G Q2 22 no 100.0 100.0 4.297 4.297 0.000 2 0 no 0.000 0 0
2 2 G Q5' 21 no 100.0 100.0 0.061 0.061 0.000 2 0 no 0.000 0 0
2 3 A Q5' 20 no 100.0 100.0 0.062 0.062 0.000 2 0 no 0.000 0 0
2 3 A Q6 19 no 100.0 96.4 4.142 4.295 0.153 2 0 no 0.391 0 0
2 4 C Q4 2 no 100.0 96.3 4.573 4.750 0.177 5 0 no 0.420 0 0
2 4 C Q5' 9 no 100.0 100.0 1.571 1.571 0.000 3 0 no 0.000 0 0
2 5 U Q5' 8 no 100.0 94.6 4.575 4.837 0.262 3 0 yes 0.512 0 1
2 6 A Q5' 18 no 100.0 89.7 0.323 0.360 0.037 2 0 no 0.192 0 0
2 6 A Q6 5 no 100.0 100.0 2.130 2.130 0.000 4 0 no 0.000 0 0
2 7 G Q2 17 no 100.0 100.0 4.895 4.895 0.000 2 0 no 0.000 0 0
2 7 G Q5' 7 no 100.0 100.0 0.820 0.820 0.000 3 0 no 0.000 0 0
2 8 U Q5' 16 no 100.0 100.0 0.060 0.060 0.000 2 0 no 0.000 0 0
2 9 C Q4 1 no 100.0 99.7 3.155 3.165 0.010 5 0 no 0.100 0 0
2 9 C Q5' 15 no 100.0 100.0 0.061 0.061 0.000 2 0 no 0.000 0 0
2 10 C Q4 33 no 100.0 99.9 3.094 3.096 0.002 1 0 no 0.045 0 0
stop_
save_