Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
411406 | 2aqa RC | 6846 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aqa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_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 0.022
_Stereo_assign_list.Total_e_high_states 17.188
_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 LEU QB 16 no 10.0 98.3 0.006 0.006 0.000 5 0 no 0.015 0 0
1 2 LEU QD 12 no 10.0 98.2 0.003 0.003 0.000 6 0 no 0.019 0 0
1 3 MET QB 23 no 55.0 83.9 0.007 0.008 0.001 4 0 no 0.054 0 0
1 3 MET QG 33 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 LEU QB 3 no 55.0 91.1 0.006 0.006 0.001 9 2 no 0.048 0 0
1 6 LEU QD 1 no 100.0 100.0 10.539 10.541 0.003 20 3 no 0.106 0 0
1 7 GLY QA 9 no 100.0 99.2 0.281 0.284 0.002 7 3 no 0.106 0 0
1 9 ASP QB 8 no 85.0 100.0 0.103 0.103 0.000 7 0 no 0.018 0 0
1 12 ARG QB 6 no 100.0 99.8 0.569 0.570 0.001 8 0 no 0.070 0 0
1 12 ARG QD 22 no 60.0 100.0 0.249 0.249 0.000 4 0 no 0.000 0 0
1 12 ARG QG 7 no 95.0 99.3 0.365 0.368 0.003 7 0 no 0.150 0 0
1 13 ILE QG 5 no 100.0 100.0 2.187 2.188 0.000 8 0 no 0.052 0 0
1 14 TYR QB 4 no 35.0 86.3 0.002 0.002 0.000 8 0 no 0.027 0 0
1 16 LEU QD 11 no 80.0 100.0 1.636 1.636 0.000 6 0 no 0.013 0 0
1 21 GLU QB 2 no 40.0 99.3 0.006 0.006 0.000 9 0 no 0.023 0 0
1 22 SER QB 32 no 65.0 100.0 0.290 0.290 0.000 1 0 no 0.008 0 0
1 24 GLU QB 25 no 30.0 100.0 0.067 0.067 0.000 3 0 no 0.000 0 0
1 25 ILE QG 21 no 50.0 56.0 0.004 0.008 0.003 4 0 no 0.161 0 0
1 27 LYS QB 20 no 50.0 100.0 0.012 0.012 0.000 4 0 no 0.000 0 0
1 30 HIS QB 29 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 31 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 36 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 37 ASP QB 24 no 95.0 99.8 0.352 0.353 0.001 3 0 no 0.055 0 0
1 40 TYR QB 14 no 65.0 78.6 0.015 0.019 0.004 5 0 no 0.115 0 0
1 41 SER QB 18 no 45.0 100.0 0.264 0.264 0.000 4 0 no 0.003 0 0
1 43 GLN QB 13 no 100.0 0.0 0.000 0.002 0.002 5 0 no 0.083 0 0
1 47 LEU QD 28 no 10.0 100.0 0.028 0.028 0.000 2 0 no 0.007 0 0
1 51 PHE QB 17 no 15.0 97.8 0.000 0.000 0.000 4 0 no 0.012 0 0
1 53 LEU QD 27 no 35.0 100.0 0.005 0.005 0.000 2 0 no 0.004 0 0
1 55 PRO QG 30 no 60.0 100.0 0.126 0.126 0.000 1 0 no 0.000 0 0
1 57 GLN QB 26 no 55.0 100.0 0.043 0.043 0.000 2 0 no 0.000 0 0
stop_
save_