Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520252 | 2ldf RC | 17662 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ldf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.617
_Stereo_assign_list.Total_e_high_states 16.327
_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 CYS QB 19 no 70.0 19.6 0.010 0.053 0.042 4 0 no 0.429 0 0
1 3 CYS QB 5 no 100.0 96.0 0.792 0.825 0.033 14 3 no 0.317 0 0
1 4 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 5 ASP QB 20 no 70.0 64.4 0.059 0.091 0.032 4 1 no 0.317 0 0
1 6 ILE QG 4 no 50.0 99.9 0.436 0.437 0.001 14 3 yes 1.499 2 3
1 7 ASN QB 15 no 70.0 86.9 0.139 0.160 0.021 8 6 no 0.317 0 0
1 7 ASN QD 7 no 100.0 79.2 1.740 2.198 0.458 13 7 no 0.201 0 0
1 8 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 9 LYS QG 12 no 10.0 97.6 0.000 0.000 0.000 8 0 no 0.003 0 0
1 10 GLU QG 26 no 90.0 95.4 1.707 1.790 0.083 2 1 no 0.891 0 1
1 11 CYS QB 3 no 100.0 99.1 1.819 1.836 0.016 17 7 no 0.201 0 0
1 12 MET QB 10 no 100.0 100.0 0.159 0.159 0.000 10 1 no 0.000 0 0
1 12 MET QG 24 no 100.0 99.9 1.342 1.343 0.002 2 0 no 0.097 0 0
1 14 PHE QB 6 no 100.0 99.4 0.904 0.910 0.006 13 2 no 0.116 0 0
1 15 CYS QB 9 no 80.0 30.0 0.003 0.009 0.006 10 1 no 0.229 0 0
1 16 HIS QB 14 no 100.0 92.7 0.772 0.832 0.061 8 2 no 0.317 0 0
1 17 GLN QB 2 no 100.0 99.9 3.594 3.598 0.004 17 3 no 0.131 0 0
1 17 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 17 GLN QG 25 no 90.0 58.4 0.005 0.008 0.003 2 1 no 0.361 0 0
1 18 ASP QB 13 no 80.0 39.4 0.162 0.412 0.249 8 2 no 0.186 0 0
1 19 VAL QG 1 no 70.0 52.6 0.651 1.238 0.587 21 3 yes 1.375 3 4
1 20 ILE QG 8 no 60.0 99.2 0.061 0.062 0.000 12 0 no 0.046 0 0
1 21 TRP QB 11 no 80.0 98.3 0.348 0.354 0.006 9 1 no 0.125 0 0
1 22 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QB 16 no 10.0 100.0 0.006 0.006 0.000 5 0 no 0.000 0 0
1 24 PRO QB 22 no 70.0 11.1 0.001 0.006 0.006 3 0 no 0.123 0 0
stop_
save_