Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646397 | 6k5w RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k5w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 15
_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 0.764
_Stereo_assign_list.Total_e_high_states 13.658
_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 11 PHE QB 8 no 100.0 99.0 0.938 0.948 0.010 14 0 no 0.232 0 0
1 24 LEU QB 14 no 100.0 100.0 0.798 0.798 0.000 10 0 no 0.000 0 0
1 24 LEU QD 2 no 100.0 90.3 1.481 1.641 0.160 34 3 no 0.520 0 1
1 26 TYR QB 7 no 100.0 99.7 0.251 0.252 0.001 15 0 no 0.090 0 0
1 62 GLN QB 12 no 100.0 100.0 0.640 0.640 0.000 11 0 no 0.000 0 0
1 64 LEU QB 5 no 100.0 99.4 3.441 3.461 0.020 17 0 no 0.219 0 0
1 64 LEU QD 1 no 55.0 28.0 0.019 0.066 0.048 47 2 no 0.337 0 0
1 68 GLU QB 13 no 100.0 97.4 3.713 3.811 0.098 11 2 no 0.336 0 0
1 78 LYS QB 11 no 90.0 54.3 0.026 0.048 0.022 11 0 no 0.272 0 0
1 92 ASP QB 9 no 100.0 100.0 0.558 0.558 0.000 13 0 no 0.039 0 0
1 103 TYR QB 4 no 100.0 46.2 0.081 0.176 0.094 25 0 no 0.497 0 0
1 104 ASN QB 6 no 100.0 99.6 0.186 0.186 0.001 15 0 no 0.086 0 0
1 113 ARG QB 15 no 55.0 95.9 0.030 0.031 0.001 5 2 no 0.096 0 0
1 114 LEU QB 10 no 100.0 67.2 0.636 0.945 0.310 12 1 no 0.520 0 1
1 114 LEU QD 3 no 75.0 100.0 0.096 0.096 0.000 32 4 no 0.000 0 0
stop_
save_