Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587324 | 2muj RC | 25215 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2muj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 29.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 13
_Stereo_assign_list.Total_e_low_states 0.245
_Stereo_assign_list.Total_e_high_states 5.547
_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 TYR QB 17 no 100.0 97.2 0.078 0.080 0.002 1 0 no 0.172 0 0
1 2 ASP QB 9 no 100.0 96.2 0.143 0.149 0.006 4 0 no 0.188 0 0
1 3 ASN QD 16 yes 100.0 100.0 0.281 0.281 0.000 1 0 no 0.000 0 0
1 6 VAL QG 2 yes 84.6 82.7 0.371 0.449 0.078 5 0 no 0.699 0 2
1 7 LYS QG 8 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.069 0 0
1 8 MET QB 1 no 100.0 97.8 1.657 1.695 0.037 6 0 no 0.195 0 0
1 8 MET QG 7 no 100.0 98.3 0.877 0.892 0.015 4 0 no 0.107 0 0
1 10 LYS QB 6 no 100.0 96.0 0.715 0.745 0.030 4 0 no 0.178 0 0
1 10 LYS QG 12 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.209 0 0
1 12 ASN QD 15 yes 100.0 100.0 0.285 0.285 0.000 1 0 no 0.000 0 0
1 13 GLU QB 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QD 14 yes 100.0 100.0 0.298 0.298 0.000 1 0 no 0.000 0 0
1 15 ASN QD 13 yes 100.0 100.0 0.270 0.270 0.000 1 0 no 0.000 0 0
1 17 LYS QB 5 no 100.0 89.4 0.129 0.144 0.015 4 0 no 0.230 0 0
1 18 SER QB 4 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.137 0 0
1 19 GLU QB 3 no 100.0 98.4 0.171 0.173 0.003 4 0 no 0.097 0 0
1 20 LEU QB 10 no 30.8 57.1 0.027 0.047 0.020 3 0 no 0.164 0 0
stop_
save_