Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387105 | 1m82 RC | 5528 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1m82
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 34.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 31
_Stereo_assign_list.Total_e_low_states 1.449
_Stereo_assign_list.Total_e_high_states 32.227
_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 41 yes 100.0 99.8 1.665 1.668 0.003 1 0 no 0.097 0 0
1 1 G Q5' 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 2 G Q2 40 yes 100.0 99.9 1.653 1.655 0.002 1 0 no 0.081 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 11 yes 100.0 100.0 2.618 2.618 0.000 8 2 no 0.020 0 0
1 4 A Q5' 31 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 4 A Q6 16 yes 100.0 100.0 2.105 2.105 0.000 5 0 no 0.032 0 0
1 5 G Q2 2 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.086 0 0
1 5 G Q5' 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 C Q4 4 yes 100.0 100.0 4.074 4.076 0.002 12 4 no 0.086 0 0
1 6 C Q5' 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.020 0 0
1 7 A Q5' 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 G Q2 39 yes 100.0 99.9 1.492 1.493 0.001 1 0 no 0.087 0 0
1 8 G Q5' 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 G Q2 38 yes 100.0 99.9 1.394 1.396 0.002 1 0 no 0.088 0 0
1 9 G Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 C Q4 10 yes 100.0 99.1 2.288 2.308 0.020 8 2 no 0.209 0 0
1 10 C Q5' 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 U Q5' 9 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 12 U Q5' 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 13 C Q4 6 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.112 0 0
1 13 C Q5' 1 no 100.0 0.0 0.000 0.005 0.005 18 6 no 0.183 0 0
1 14 G Q5' 7 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.176 0 0
1 15 G Q2 3 yes 100.0 46.5 1.213 2.610 1.397 14 5 no 0.086 0 0
1 15 G Q5' 15 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 C Q4 12 yes 100.0 99.9 2.774 2.777 0.003 8 3 no 0.084 0 0
1 16 C Q5' 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 C Q4 17 yes 100.0 100.0 2.143 2.143 0.000 5 1 no 0.035 0 0
1 17 C Q5' 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 U Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 U Q5' 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 20 G Q2 36 yes 100.0 99.7 1.280 1.283 0.004 1 0 no 0.153 0 0
1 20 G Q5' 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 U Q5' 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 22 U Q5' 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 U Q5' 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 C Q4 8 yes 100.0 100.0 4.021 4.023 0.002 8 2 no 0.086 0 0
1 24 C Q5' 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 C Q4 25 yes 100.0 100.0 2.057 2.057 0.000 2 0 no 0.002 0 0
1 25 C Q5' 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_