Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
611015 | 2k38 RC | 17015 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k38
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.306
_Stereo_assign_list.Total_e_high_states 13.525
_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 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 3 GLY QA 19 no 100.0 100.0 0.265 0.265 0.000 8 2 no 0.000 0 0
1 5 LEU QD 9 no 100.0 100.0 0.027 0.027 0.000 16 1 no 0.000 0 0
1 6 PHE QB 10 no 100.0 100.0 0.504 0.504 0.000 15 4 no 0.000 0 0
1 7 LYS QB 13 yes 100.0 100.0 0.160 0.160 0.000 13 5 no 0.001 0 0
1 7 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 LYS QE 42 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 8 PHE QB 7 no 100.0 91.5 1.774 1.938 0.164 18 6 no 0.066 0 0
1 9 LEU QB 2 no 100.0 97.7 5.586 5.717 0.131 23 6 no 0.088 0 0
1 9 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 11 LYS QD 30 no 100.0 100.0 0.004 0.004 0.000 2 1 no 0.066 0 0
1 12 LYS QD 34 yes 100.0 100.0 0.122 0.122 0.000 2 2 no 0.000 0 0
1 12 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 19 8 no 0.000 0 0
1 15 LYS QB 11 no 100.0 94.8 0.190 0.201 0.011 15 5 no 0.103 0 0
1 15 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 3 no 100.0 100.0 0.810 0.810 0.000 22 10 no 0.000 0 0
1 19 LYS QB 1 no 100.0 100.0 2.323 2.323 0.000 24 11 no 0.000 0 0
1 19 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 GLN QB 6 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 20 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 20 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 23 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 23 LYS QD 24 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 23 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 27 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 29 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 30 VAL QG 4 no 100.0 100.0 0.296 0.296 0.000 20 12 no 0.000 0 0
1 31 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 31 ASN QD 23 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 32 LYS QB 12 no 100.0 100.0 1.158 1.158 0.000 13 3 no 0.000 0 0
1 33 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 GLN QE 31 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 35 GLU QB 17 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 35 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
stop_
save_