Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598999 | 2na6 RC | 25929 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2na6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.705
_Stereo_assign_list.Total_e_high_states 68.647
_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 11 VAL QG 3 no 100.0 93.9 2.944 3.136 0.192 5 0 no 0.548 0 5
1 12 LEU QB 18 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.152 0 0
1 12 LEU QD 12 no 100.0 100.0 3.675 3.675 0.000 3 2 no 0.076 0 0
1 13 LEU QD 9 no 100.0 99.9 7.302 7.308 0.006 3 0 no 0.122 0 0
1 15 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.076 0 0
1 16 LEU QD 24 no 100.0 99.3 4.037 4.065 0.028 1 0 no 0.329 0 0
1 17 VAL QG 8 no 100.0 100.0 4.164 4.164 0.000 3 0 no 0.000 0 0
1 18 PHE QB 17 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.208 0 0
2 11 VAL QG 2 no 100.0 87.2 1.695 1.943 0.248 5 0 yes 0.549 0 8
2 12 LEU QB 16 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
2 12 LEU QD 11 no 100.0 100.0 6.208 6.208 0.000 3 2 no 0.042 0 0
2 13 LEU QD 7 no 100.0 99.9 5.122 5.127 0.005 3 0 no 0.194 0 0
2 15 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.042 0 0
2 16 LEU QD 23 no 100.0 99.0 3.096 3.126 0.030 1 0 no 0.266 0 0
2 17 VAL QG 6 no 100.0 100.0 4.041 4.042 0.000 3 0 no 0.058 0 0
2 18 PHE QB 15 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
3 11 VAL QG 1 no 100.0 96.8 4.200 4.337 0.137 5 0 no 0.659 0 2
3 12 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
3 12 LEU QD 10 no 100.0 100.0 5.072 5.073 0.001 3 2 no 0.076 0 0
3 13 LEU QD 5 no 100.0 99.9 8.559 8.572 0.013 3 0 no 0.399 0 0
3 15 PRO QD 19 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.076 0 0
3 16 LEU QD 22 no 100.0 99.2 4.172 4.205 0.033 1 0 no 0.447 0 0
3 17 VAL QG 4 no 100.0 100.0 3.654 3.654 0.000 3 0 no 0.000 0 0
3 18 PHE QB 13 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.163 0 0
stop_
save_