Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
543404 | 2lu6 RC | 18510 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lu6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 14
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 50.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 1.339
_Stereo_assign_list.Total_e_high_states 10.167
_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 ASN QB 8 yes 100.0 77.0 0.586 0.761 0.175 8 4 no 0.530 0 1
1 2 ASN QD 10 no 100.0 86.2 0.074 0.085 0.012 6 4 no 0.530 0 1
1 3 CYS QB 7 yes 100.0 77.3 2.255 2.919 0.663 8 1 no 0.434 0 0
1 4 SER QB 6 no 63.2 86.4 0.053 0.062 0.008 8 0 no 0.410 0 0
1 5 ARG QB 2 no 57.9 7.5 0.008 0.104 0.096 12 4 no 0.368 0 0
1 5 ARG QD 14 no 100.0 100.0 0.044 0.044 0.000 1 0 no 0.723 0 2
1 5 ARG QG 1 no 63.2 71.9 0.091 0.126 0.035 12 4 no 0.811 0 2
1 6 TRP QB 4 yes 100.0 98.8 2.505 2.536 0.031 10 0 no 0.210 0 0
1 8 ARG QB 3 yes 94.7 83.4 0.333 0.399 0.066 11 0 no 0.392 0 0
1 10 HIS QB 9 yes 94.7 74.7 0.301 0.403 0.102 7 0 no 0.459 0 0
1 11 SER QB 13 no 68.4 68.6 0.004 0.006 0.002 4 0 no 0.138 0 0
1 12 ARG QB 5 no 63.2 52.8 0.124 0.234 0.111 8 0 no 0.542 0 5
1 13 CYS QB 11 yes 100.0 100.0 1.789 1.789 0.000 5 0 no 0.037 0 0
1 14 CYS QB 12 yes 94.7 94.6 0.662 0.699 0.038 5 1 no 0.434 0 0
stop_
save_