Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548115 | 2liy RC | 11452 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2liy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_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 0.183
_Stereo_assign_list.Total_e_high_states 7.367
_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 3 SER QB 40 no 50.0 100.0 0.048 0.048 0.000 4 0 no 0.000 0 0
1 6 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 11 ASN QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 17 no 95.0 98.6 2.723 2.763 0.040 10 0 no 0.198 0 0
1 13 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QB 6 no 80.0 84.6 0.042 0.050 0.008 20 4 no 0.095 0 0
1 14 ARG QG 5 no 100.0 0.0 0.000 0.004 0.004 20 4 no 0.095 0 0
1 15 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 CYS QB 21 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.138 0 0
1 17 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 TYR QB 34 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.060 0 0
1 19 LYS QD 28 no 100.0 100.0 2.409 2.409 0.000 6 0 no 0.016 0 0
1 19 LYS QG 15 no 100.0 100.0 0.307 0.307 0.000 12 0 no 0.000 0 0
1 20 CYS QB 14 no 95.0 96.1 0.095 0.099 0.004 12 0 no 0.196 0 0
1 21 ARG QB 9 no 100.0 98.1 1.318 1.343 0.025 16 8 no 0.188 0 0
1 21 ARG QD 8 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 23 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 24 GLN QG 2 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.041 0 0
1 25 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.000 0 0
1 26 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 PRO QD 1 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.008 0 0
1 26 PRO QG 24 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 27 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 28 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLY QA 31 no 55.0 71.7 0.009 0.013 0.004 4 0 no 0.104 0 0
1 30 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 SER QB 12 no 60.0 95.0 0.196 0.207 0.010 12 0 no 0.098 0 0
1 37 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 38 HIS QB 10 no 90.0 77.7 0.037 0.047 0.010 12 0 no 0.228 0 0
1 41 CYS QB 20 no 100.0 0.0 0.000 0.032 0.032 8 0 no 0.187 0 0
1 43 CYS QB 19 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.126 0 0
1 44 HIS QB 18 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.087 0 0
1 45 ARG QB 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 45 ARG QG 4 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
stop_
save_