Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
417887 | 2dq5 RC | 7124 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dq5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 16
_Stereo_assign_list.Total_e_low_states 0.015
_Stereo_assign_list.Total_e_high_states 9.974
_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 7 MET QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 MET QG 19 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.032 0 0
1 8 CYS QB 3 no 100.0 100.0 3.458 3.458 0.000 10 3 no 0.027 0 0
1 9 LEU QB 32 no 100.0 100.0 0.435 0.435 0.000 3 0 no 0.000 0 0
1 9 LEU QD 31 no 100.0 100.0 0.165 0.165 0.000 3 0 no 0.000 0 0
1 10 GLU QB 13 no 62.5 100.0 0.041 0.041 0.000 6 0 no 0.000 0 0
1 11 HIS QB 14 no 100.0 100.0 0.049 0.049 0.000 6 2 no 0.000 0 0
1 12 GLU QB 30 no 37.5 91.2 0.032 0.035 0.003 3 0 no 0.051 0 0
1 13 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QB 7 no 43.8 100.0 0.072 0.072 0.000 8 2 no 0.008 0 0
1 14 GLU QG 40 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.262 0 0
1 15 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 VAL QG 2 no 100.0 100.0 0.997 0.997 0.000 10 1 no 0.000 0 0
1 17 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 MET QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 20 CYS QB 1 no 56.3 94.0 0.032 0.034 0.002 13 0 no 0.063 0 0
1 21 VAL QG 12 no 100.0 100.0 0.482 0.482 0.000 6 0 no 0.000 0 0
1 23 ASP QB 26 no 100.0 100.0 0.784 0.784 0.000 4 2 no 0.041 0 0
1 24 ASP QB 18 no 87.5 87.8 0.031 0.035 0.004 5 0 no 0.185 0 0
1 25 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 26 LEU QD 6 no 87.5 100.0 0.104 0.104 0.000 8 0 no 0.000 0 0
1 28 CYS QB 5 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 30 LEU QB 39 no 100.0 100.0 0.272 0.272 0.000 2 0 no 0.003 0 0
1 30 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 31 CYS QB 17 no 100.0 100.0 0.048 0.048 0.000 5 0 no 0.000 0 0
1 32 LYS QB 16 no 100.0 100.0 0.649 0.649 0.000 5 0 no 0.005 0 0
1 33 LEU QB 15 no 81.3 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 33 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 35 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 HIS QB 4 no 100.0 100.0 0.342 0.342 0.000 8 0 no 0.000 0 0
1 39 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 HIS QB 22 no 100.0 100.0 0.169 0.169 0.000 4 0 no 0.000 0 0
1 41 GLN QB 34 no 100.0 100.0 0.811 0.811 0.000 2 0 no 0.016 0 0
1 41 GLN QG 33 no 18.8 100.0 0.038 0.038 0.000 2 0 no 0.007 0 0
1 42 VAL QG 8 no 100.0 100.0 0.879 0.879 0.000 7 0 no 0.000 0 0
1 45 LEU QB 42 no 37.5 100.0 0.068 0.068 0.000 1 0 no 0.000 0 0
1 45 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_