Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
609464 | 5ij4 RC | 30030 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ij4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_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 15
_Stereo_assign_list.Total_e_low_states 0.245
_Stereo_assign_list.Total_e_high_states 113.104
_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 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 3 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 6 LYS QB 18 no 0.0 0.0 0.000 0.081 0.081 6 0 no 0.213 0 0
1 7 HIS QB 17 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.080 0 0
1 8 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 12 ARG QG 16 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 13 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 13 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 ASP QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 32 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.102 0 0
1 18 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QG 53 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.171 0 0
1 20 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 25 ASN QB 50 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.125 0 0
1 26 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 27 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 28 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 28 PHE QD 2 no 100.0 100.0 46.839 46.839 0.000 10 2 no 0.000 0 0
1 28 PHE QE 1 no 100.0 100.0 66.020 66.021 0.001 12 4 no 0.046 0 0
1 29 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 12 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.069 0 0
1 33 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 34 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 LYS QB 11 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.099 0 0
1 35 LYS QD 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 35 LYS QE 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 35 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 37 ASP QB 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 40 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QB 8 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.143 0 0
1 42 TRP QB 24 no 100.0 0.0 0.000 0.053 0.053 4 0 no 0.234 0 0
1 43 LEU QB 44 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.060 0 0
1 43 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LEU QB 23 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.131 0 0
1 44 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 GLU QB 3 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.141 0 0
1 45 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 47 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 48 GLU QB 21 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 48 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_