Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644127 | 6por RC | 30625 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6por
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 9
_Stereo_assign_list.Deassign_percentage 45.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.500
_Stereo_assign_list.Total_e_high_states 70.352
_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 5 no 100.0 66.1 19.100 28.881 9.781 14 2 yes 3.436 54 100
1 3 ASP QB 16 no 100.0 0.0 0.000 0.020 0.020 4 2 no 0.000 0 0
1 4 GLY QA 4 no 95.0 51.6 1.767 3.424 1.657 14 2 yes 1.536 4 34
1 5 SER QB 15 no 0.0 0.0 0.000 0.599 0.599 4 2 no 0.456 0 0
1 6 ILE QG 2 no 100.0 80.7 11.266 13.955 2.689 19 6 yes 2.154 17 48
1 8 GLU QB 3 no 75.0 68.7 3.680 5.354 1.674 15 0 yes 1.861 9 37
1 8 GLU QG 1 no 90.0 32.3 3.738 11.557 7.819 21 0 yes 2.804 56 97
1 10 PHE QB 10 no 100.0 0.0 0.000 0.347 0.347 6 0 yes 1.270 3 6
1 11 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QB 11 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.163 0 0
1 13 PRO QD 7 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.163 0 0
1 15 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ILE QG 19 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.264 0 0
1 18 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QB 6 no 95.0 81.6 1.302 1.594 0.293 8 0 yes 1.757 2 3
1 20 GLN QG 9 no 100.0 0.0 0.000 0.356 0.356 6 0 yes 2.085 1 5
1 22 MET QB 8 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.234 0 0
1 23 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLY QA 17 no 100.0 0.0 0.000 4.228 4.228 2 0 yes 3.019 20 27
1 28 GLY QA 14 no 100.0 0.0 0.000 0.014 0.014 4 2 no 0.104 0 0
stop_
save_