Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396568 | 1sjq RC | 6178 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sjq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_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 0.024
_Stereo_assign_list.Total_e_high_states 46.809
_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 20 HIS QB 12 no 37.5 100.0 0.095 0.095 0.000 2 0 no 0.010 0 0
1 33 VAL QG 3 no 100.0 100.0 6.201 6.202 0.001 14 0 no 0.053 0 0
1 36 LEU QB 9 no 56.3 99.8 0.140 0.140 0.000 4 0 no 0.030 0 0
1 37 GLY QA 13 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 PHE QB 5 no 100.0 95.0 0.043 0.045 0.002 6 0 no 0.075 0 0
1 43 VAL QG 2 no 100.0 100.0 18.255 18.256 0.000 22 3 no 0.032 0 0
1 46 LEU QB 10 no 81.3 100.0 0.404 0.404 0.000 4 1 no 0.007 0 0
1 47 LEU QB 6 no 100.0 100.0 1.756 1.756 0.000 5 0 no 0.012 0 0
1 54 GLN QB 8 no 93.8 100.0 0.688 0.688 0.000 4 0 no 0.000 0 0
1 59 MET QB 7 no 100.0 100.0 0.271 0.271 0.000 4 0 no 0.017 0 0
1 60 ASN QB 4 no 100.0 97.6 0.837 0.858 0.021 7 0 no 0.191 0 0
1 68 MET QB 16 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 69 VAL QG 1 no 100.0 100.0 17.495 17.495 0.000 24 0 no 0.014 0 0
1 83 PRO QG 14 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.010 0 0
1 88 PHE QB 11 no 100.0 100.0 0.600 0.600 0.000 2 0 no 0.028 0 0
stop_
save_