Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
412326 | 2b89 RC | 6805 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2b89
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 0.273
_Stereo_assign_list.Total_e_high_states 44.804
_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 LYS QB 22 no 42.5 88.2 0.116 0.132 0.016 6 0 no 0.349 0 0
1 5 PHE QB 21 no 100.0 68.6 0.202 0.295 0.093 6 0 no 0.348 0 0
1 8 GLU QB 17 no 100.0 99.7 1.166 1.169 0.003 8 0 no 0.100 0 0
1 10 VAL QG 8 no 100.0 100.0 2.938 2.938 0.000 15 0 no 0.000 0 0
1 18 ARG QB 16 no 100.0 100.0 0.275 0.275 0.000 8 0 no 0.000 0 0
1 19 LEU QB 11 no 100.0 100.0 1.004 1.004 0.000 12 4 no 0.000 0 0
1 19 LEU QD 1 no 100.0 100.0 1.004 1.004 0.000 35 5 no 0.000 0 0
1 22 LEU QB 18 no 100.0 99.6 3.775 3.789 0.015 8 5 no 0.168 0 0
1 22 LEU QD 3 no 100.0 100.0 7.208 7.208 0.000 32 5 no 0.000 0 0
1 23 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QD 13 no 80.0 100.0 0.259 0.259 0.000 10 0 no 0.000 0 0
1 26 GLN QB 7 no 100.0 95.7 1.982 2.070 0.088 18 4 no 0.312 0 0
1 27 VAL QG 4 no 100.0 100.0 6.970 6.970 0.000 23 4 no 0.000 0 0
1 28 VAL QG 5 no 100.0 100.0 7.716 7.716 0.000 22 0 no 0.000 0 0
1 30 PHE QB 9 no 100.0 100.0 0.917 0.917 0.000 15 2 no 0.000 0 0
1 33 SER QB 20 no 100.0 100.0 0.148 0.148 0.000 7 3 no 0.000 0 0
1 34 LEU QD 6 no 100.0 100.0 0.096 0.096 0.000 18 1 no 0.000 0 0
1 35 ARG QB 15 no 50.0 43.9 0.045 0.103 0.058 8 0 no 0.290 0 0
1 40 GLN QB 12 no 100.0 100.0 1.216 1.216 0.000 11 2 no 0.000 0 0
1 44 LEU QB 10 no 100.0 99.7 0.121 0.121 0.000 12 4 no 0.052 0 0
1 44 LEU QD 2 no 100.0 100.0 4.436 4.436 0.000 33 9 no 0.000 0 0
1 49 LYS QB 14 no 100.0 100.0 2.308 2.308 0.000 9 0 no 0.000 0 0
1 55 GLN QB 19 no 100.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0
1 58 LYS QB 24 no 100.0 100.0 0.624 0.624 0.000 3 0 no 0.000 0 0
stop_
save_