Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641151 | 6img RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6img
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_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 0.151
_Stereo_assign_list.Total_e_high_states 50.739
_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 2 GLY QA 20 no 15.0 99.6 0.029 0.029 0.000 4 0 no 0.047 0 0
1 3 CYS QB 7 no 100.0 97.5 0.570 0.585 0.015 18 6 no 0.161 0 0
1 4 PRO QB 19 no 100.0 100.0 0.229 0.229 0.000 7 2 no 0.000 0 0
1 4 PRO QD 5 no 100.0 99.7 4.021 4.031 0.010 20 7 no 0.147 0 0
1 4 PRO QG 15 no 100.0 100.0 0.296 0.296 0.000 14 5 no 0.003 0 0
1 5 CYS QB 11 no 100.0 100.0 5.904 5.906 0.002 16 4 no 0.073 0 0
1 6 ILE QG 12 no 100.0 99.8 2.345 2.350 0.005 15 1 no 0.076 0 0
1 7 TRP QB 2 no 100.0 100.0 1.022 1.022 0.000 28 7 no 0.000 0 0
1 8 PRO QB 13 no 100.0 99.4 6.742 6.781 0.039 15 6 no 0.188 0 0
1 9 GLU QB 18 no 100.0 99.1 0.785 0.792 0.007 10 1 no 0.093 0 0
1 10 LEU QB 8 no 100.0 100.0 2.613 2.613 0.000 18 8 no 0.000 0 0
1 10 LEU QD 1 no 100.0 100.0 12.740 12.742 0.002 29 11 no 0.107 0 0
1 11 CYS QB 16 no 100.0 99.6 1.622 1.628 0.006 12 6 no 0.123 0 0
1 12 PRO QB 10 no 100.0 100.0 1.843 1.843 0.000 17 9 no 0.000 0 0
1 12 PRO QD 3 no 100.0 99.5 4.492 4.515 0.023 24 10 no 0.150 0 0
1 12 PRO QG 9 no 100.0 100.0 0.707 0.707 0.000 17 8 no 0.000 0 0
1 13 TRP QB 17 no 100.0 98.3 0.547 0.556 0.009 11 0 no 0.094 0 0
1 14 ILE QG 6 no 100.0 98.7 1.309 1.327 0.018 19 6 no 0.168 0 0
1 15 ARG QG 14 no 100.0 0.0 0.000 0.006 0.006 14 0 no 0.089 0 0
1 17 CYS QB 4 no 100.0 99.7 2.774 2.783 0.009 22 9 no 0.123 0 0
stop_
save_