Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570482 | 2m23 RC | 18893 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m23
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.025
_Stereo_assign_list.Total_e_high_states 42.940
_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 Q2 50 no 100.0 99.8 1.588 1.591 0.003 1 0 no 0.092 0 0
1 1 G Q5' 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 2 G Q2 49 no 100.0 100.0 2.113 2.113 0.000 1 0 no 0.000 0 0
1 2 G Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 A Q5' 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 A Q6 17 no 100.0 100.0 1.816 1.816 0.000 3 0 no 0.018 0 0
1 4 G Q2 31 no 100.0 99.9 1.152 1.152 0.001 2 0 no 0.040 0 0
1 4 G Q5' 16 no 100.0 97.9 0.003 0.003 0.000 3 0 no 0.084 0 0
1 6 A Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 A Q6 15 no 100.0 100.0 2.498 2.498 0.000 3 0 no 0.006 0 0
1 7 U Q5' 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 G Q2 29 no 100.0 100.0 1.649 1.649 0.000 2 0 no 0.003 0 0
1 8 G Q5' 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 A Q5' 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 A Q6 27 no 100.0 100.0 1.507 1.507 0.000 2 0 no 0.022 0 0
1 11 U Q5' 26 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.054 0 0
1 13 G Q2 46 no 100.0 99.7 0.328 0.329 0.001 1 0 no 0.034 0 0
1 14 G Q2 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 C Q4 2 no 100.0 99.8 0.924 0.926 0.002 7 0 no 0.041 0 0
1 15 C Q5' 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 A Q5' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 A Q6 45 no 100.0 100.0 1.628 1.628 0.000 1 0 no 0.024 0 0
1 17 C Q4 14 no 100.0 100.0 1.146 1.146 0.000 3 0 no 0.011 0 0
1 19 G Q2 44 no 100.0 99.9 0.779 0.779 0.000 1 0 no 0.045 0 0
1 19 G Q5' 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 20 A Q5' 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 G Q2 13 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 G Q5' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 C Q4 1 no 100.0 100.0 1.541 1.541 0.000 7 0 no 0.009 0 0
1 23 A Q5' 42 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0
1 23 A Q6 12 no 100.0 99.9 3.774 3.778 0.004 3 0 no 0.062 0 0
1 25 A Q6 11 no 100.0 100.0 2.351 2.351 0.000 3 0 no 0.022 0 0
1 26 C Q4 4 no 100.0 100.0 2.635 2.635 0.000 5 0 no 0.004 0 0
1 26 C Q5' 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 U Q5' 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 C Q4 10 no 100.0 99.8 3.893 3.901 0.007 3 0 no 0.082 0 0
1 28 C Q5' 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 C Q4 9 no 100.0 100.0 4.011 4.013 0.002 3 0 no 0.048 0 0
2 1 C Q4 8 no 100.0 100.0 1.287 1.287 0.000 3 0 no 0.000 0 0
2 1 C Q5' 3 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 2 A Q5' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 A Q6 7 no 100.0 100.0 2.198 2.198 0.000 3 0 no 0.011 0 0
2 3 G Q2 38 no 100.0 99.9 0.712 0.713 0.001 1 0 no 0.032 0 0
2 3 G Q5' 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 U Q5' 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 G Q2 35 no 100.0 100.0 0.990 0.990 0.000 1 0 no 0.000 0 0
2 5 G Q5' 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 U Q5' 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 C Q4 5 no 100.0 100.0 2.387 2.388 0.001 4 0 no 0.025 0 0
2 7 C Q5' 6 no 100.0 100.0 0.006 0.006 0.000 3 0 no 0.085 0 0
stop_
save_