Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548799 | 2lsw RC | 18449 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_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 0.771
_Stereo_assign_list.Total_e_high_states 8.764
_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 9 GLU QB 17 no 40.0 91.4 0.015 0.017 0.001 6 0 no 0.105 0 0
1 13 GLY QA 16 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.114 0 0
1 14 PRO QB 14 no 100.0 99.8 0.123 0.123 0.000 8 0 no 0.018 0 0
1 15 GLU QB 13 no 100.0 89.3 1.532 1.715 0.183 8 0 no 0.483 0 0
1 16 LYS QB 4 no 100.0 69.0 0.476 0.689 0.214 12 0 no 0.496 0 0
1 19 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 TYR QB 8 no 100.0 0.0 0.000 0.003 0.003 9 0 no 0.072 0 0
1 21 LEU QB 21 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.094 0 0
1 24 ARG QD 9 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 24 ARG QG 5 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 25 PHE QB 1 no 100.0 100.0 0.022 0.022 0.000 14 0 no 0.127 0 0
1 27 GLY QA 18 no 100.0 100.0 0.018 0.018 0.000 6 2 no 0.195 0 0
1 28 ASP QB 7 no 100.0 0.0 0.000 0.041 0.041 10 0 no 0.236 0 0
1 30 VAL QG 2 no 100.0 99.8 2.694 2.699 0.005 14 2 no 0.089 0 0
1 32 TYR QB 3 no 100.0 10.3 0.005 0.045 0.040 12 0 no 0.221 0 0
1 33 LYS QB 6 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.137 0 0
1 35 LYS QB 20 no 100.0 96.4 0.530 0.550 0.020 4 0 no 0.152 0 0
1 37 ILE QG 15 no 100.0 95.2 1.887 1.983 0.096 7 0 no 0.231 0 0
1 38 GLY QA 11 no 100.0 80.2 0.588 0.733 0.145 8 0 no 0.219 0 0
1 39 ILE QG 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ASP QB 19 no 95.0 98.6 0.099 0.100 0.001 4 0 no 0.155 0 0
stop_
save_