Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565532 | 2m7g RC | 19185 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 18
_Stereo_assign_list.Total_e_low_states 0.656
_Stereo_assign_list.Total_e_high_states 13.811
_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 4 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 6 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 8 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 18 no 100.0 0.0 0.000 0.147 0.147 4 0 no 0.403 0 0
1 10 VAL QG 10 no 100.0 0.0 0.000 0.165 0.165 6 0 no 0.427 0 0
1 12 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ILE QG 17 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0
1 16 LEU QD 5 no 100.0 98.6 2.640 2.678 0.037 7 0 no 0.262 0 0
1 19 ILE QG 1 no 100.0 99.8 3.384 3.390 0.006 11 0 no 0.097 0 0
1 21 ILE QG 16 no 100.0 94.7 1.005 1.062 0.056 4 0 no 0.313 0 0
1 22 PRO QB 22 no 100.0 94.0 2.033 2.162 0.129 3 0 no 0.400 0 0
1 22 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 PRO QG 26 no 100.0 99.7 2.185 2.191 0.006 2 0 no 0.104 0 0
1 24 PHE QB 8 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 27 TYR QB 3 no 100.0 95.6 1.156 1.209 0.053 10 0 no 0.255 0 0
1 32 TYR QB 4 no 100.0 0.0 0.000 0.021 0.021 8 0 no 0.259 0 0
1 33 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 7 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.098 0 0
1 37 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 40 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QB 2 no 100.0 97.9 0.751 0.767 0.016 10 0 no 0.144 0 0
1 48 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QG 12 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.154 0 0
1 51 PHE QB 6 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.149 0 0
1 53 ASP QB 23 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.234 0 0
1 58 PRO QD 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_