Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
656012 | 7d5f RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7d5f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 10
_Stereo_assign_list.Total_e_low_states 0.011
_Stereo_assign_list.Total_e_high_states 46.495
_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 DG Q2' 9 no 100.0 100.0 0.497 0.497 0.000 12 4 no 0.000 0 0
1 1 DG Q2 40 no 100.0 100.0 0.586 0.586 0.000 1 0 no 0.023 0 0
1 1 DG Q5' 8 no 100.0 100.0 0.231 0.231 0.000 12 4 no 0.000 0 0
1 2 DG Q2' 7 no 100.0 100.0 1.511 1.511 0.000 13 0 no 0.000 0 0
1 2 DG Q2 39 no 100.0 100.0 2.252 2.252 0.000 1 0 no 0.014 0 0
1 3 DT Q2' 24 no 100.0 100.0 0.512 0.512 0.000 8 0 no 0.000 0 0
1 4 DG Q2' 23 no 100.0 99.9 0.523 0.524 0.001 8 0 no 0.071 0 0
1 4 DG Q2 38 no 100.0 100.0 1.644 1.644 0.000 1 0 no 0.015 0 0
1 6 DG Q2' 6 no 100.0 99.9 1.796 1.798 0.001 13 0 no 0.084 0 0
1 6 DG Q2 37 no 100.0 100.0 1.916 1.916 0.000 1 0 no 0.044 0 0
1 7 DT Q2' 22 no 100.0 100.0 0.476 0.476 0.000 8 0 no 0.000 0 0
1 8 DG Q2' 21 no 100.0 100.0 0.565 0.565 0.000 8 0 no 0.045 0 0
1 8 DG Q2 36 no 100.0 100.0 1.724 1.724 0.000 1 0 no 0.000 0 0
1 10 DG Q2' 5 no 100.0 100.0 1.901 1.901 0.000 13 0 no 0.033 0 0
1 10 DG Q2 35 no 100.0 100.0 1.962 1.962 0.000 1 0 no 0.000 0 0
1 11 DT Q2' 20 no 100.0 100.0 0.476 0.476 0.000 8 0 no 0.000 0 0
1 12 DG Q2' 19 no 100.0 100.0 0.797 0.797 0.000 8 0 no 0.023 0 0
1 12 DG Q2 34 no 100.0 100.0 1.402 1.402 0.000 1 0 no 0.006 0 0
1 14 DG Q2' 10 no 100.0 100.0 1.632 1.633 0.000 11 0 no 0.054 0 0
1 14 DG Q2 33 no 100.0 100.0 0.897 0.897 0.000 1 0 no 0.023 0 0
1 16 DG Q2' 4 no 100.0 100.0 1.493 1.493 0.000 13 0 no 0.000 0 0
1 16 DG Q2 32 no 100.0 100.0 1.403 1.403 0.000 1 0 no 0.036 0 0
1 17 DT Q2' 18 no 100.0 100.0 0.587 0.587 0.000 8 0 no 0.000 0 0
1 18 DG Q2' 17 no 100.0 100.0 0.463 0.463 0.000 8 0 no 0.000 0 0
1 18 DG Q2 31 no 100.0 100.0 1.042 1.042 0.000 1 0 no 0.027 0 0
1 19 DG Q2' 3 no 100.0 100.0 1.510 1.510 0.000 13 0 no 0.020 0 0
1 19 DG Q2 30 no 100.0 100.0 1.598 1.598 0.000 1 0 no 0.010 0 0
1 20 DT Q2' 16 no 100.0 100.0 0.527 0.527 0.000 8 0 no 0.000 0 0
1 21 DG Q2' 15 no 100.0 100.0 0.541 0.541 0.000 8 0 no 0.000 0 0
1 21 DG Q2 29 no 100.0 100.0 1.638 1.639 0.000 1 0 no 0.045 0 0
1 22 DG Q2' 2 no 100.0 99.7 1.980 1.987 0.006 13 0 no 0.163 0 0
1 22 DG Q2 28 no 100.0 100.0 1.739 1.739 0.000 1 0 no 0.004 0 0
1 23 DT Q2' 14 no 100.0 100.0 0.553 0.553 0.000 8 0 no 0.000 0 0
1 24 DG Q2' 13 no 100.0 100.0 0.395 0.395 0.000 8 0 no 0.000 0 0
1 24 DG Q2 27 no 100.0 100.0 1.163 1.163 0.000 1 0 no 0.051 0 0
1 25 DG Q2' 1 no 100.0 100.0 1.725 1.725 0.000 13 0 no 0.009 0 0
1 25 DG Q2 26 no 100.0 100.0 1.980 1.980 0.000 1 0 no 0.006 0 0
1 26 DT Q2' 12 no 100.0 100.0 0.541 0.541 0.000 8 0 no 0.000 0 0
1 27 DG Q2' 11 no 100.0 100.0 0.508 0.508 0.000 8 0 no 0.000 0 0
1 27 DG Q2 25 no 100.0 100.0 1.797 1.797 0.000 1 0 no 0.005 0 0
stop_
save_