Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368327 | 1as5 RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1as5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 15.0
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 55.0
_Stereo_assign_list.Model_count 14
_Stereo_assign_list.Total_e_low_states 12.557
_Stereo_assign_list.Total_e_high_states 44.201
_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 HIS QB 10 no 57.1 62.4 0.119 0.191 0.072 7 0 no 0.306 0 0
1 4 CYS QB 7 no 64.3 41.0 1.352 3.298 1.946 9 2 yes 1.629 18 27
1 5 CYS QB 11 no 100.0 93.7 1.188 1.268 0.080 6 0 no 0.383 0 0
1 6 LEU QB 2 yes 78.6 91.0 1.307 1.436 0.129 13 4 no 0.625 0 1
1 6 LEU QD 4 no 71.4 77.0 1.822 2.366 0.544 12 4 yes 2.165 10 10
1 7 TYR QB 5 no 100.0 93.3 1.561 1.673 0.112 10 0 no 0.323 0 0
1 8 GLY QA 15 no 71.4 57.5 0.222 0.385 0.164 4 0 yes 0.679 0 10
1 10 CYS QB 17 no 57.1 35.6 0.928 2.605 1.677 3 1 yes 1.192 2 3
1 11 ARG QB 1 yes 85.7 85.2 2.439 2.864 0.425 14 0 yes 1.005 1 7
1 12 ARG QB 12 no 100.0 97.3 1.609 1.654 0.044 5 0 no 0.298 0 0
1 13 TYR QB 8 no 100.0 85.7 0.677 0.790 0.113 8 0 no 0.375 0 0
1 15 GLY QA 16 no 42.9 51.3 0.191 0.373 0.181 3 0 no 0.512 0 1
1 16 CYS QB 3 no 92.9 80.3 8.010 9.973 1.963 12 2 yes 1.737 9 11
1 17 SER QB 20 no 28.6 28.1 0.072 0.255 0.183 1 0 yes 1.103 3 3
1 18 SER QB 14 no 57.1 51.2 0.349 0.682 0.333 4 0 no 0.951 0 6
1 20 SER QB 9 no 71.4 55.0 2.241 4.075 1.835 8 1 yes 1.606 8 19
1 21 CYS QB 19 yes 85.7 64.4 0.149 0.231 0.082 2 0 no 0.921 0 1
1 22 CYS QB 13 no 57.1 44.0 1.257 2.860 1.602 5 1 yes 1.659 18 26
1 23 GLN QB 6 no 100.0 88.7 5.897 6.651 0.754 9 1 yes 1.571 4 4
1 24 ARG QB 18 no 50.0 44.7 0.256 0.573 0.317 2 0 yes 0.902 0 14
stop_
save_