Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
433566 | 2jv4 RC | 15466 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jv4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_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 20
_Stereo_assign_list.Total_e_low_states 0.097
_Stereo_assign_list.Total_e_high_states 74.291
_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 5 ASN QB 18 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.073 0 0
1 7 GLY QA 3 no 100.0 99.7 1.396 1.400 0.004 18 8 no 0.165 0 0
1 8 LEU QB 8 no 100.0 100.0 0.907 0.907 0.000 13 9 no 0.048 0 0
1 8 LEU QD 2 no 100.0 100.0 35.388 35.391 0.003 21 15 no 0.114 0 0
1 9 PRO QB 9 no 100.0 99.0 1.754 1.772 0.018 11 4 no 0.213 0 0
1 9 PRO QD 1 no 100.0 99.7 4.889 4.904 0.015 21 14 no 0.160 0 0
1 9 PRO QG 30 no 100.0 100.0 3.150 3.150 0.000 3 1 no 0.019 0 0
1 11 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 12 TRP QB 11 no 100.0 99.7 1.029 1.032 0.003 11 8 no 0.107 0 0
1 13 GLU QB 26 no 95.0 100.0 2.678 2.679 0.001 4 3 no 0.098 0 0
1 14 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 15 ARG QB 14 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.046 0 0
1 15 ARG QD 24 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 15 ARG QG 19 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 20 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 22 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 22 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.063 0 0
1 23 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.063 0 0
1 26 PHE QB 4 no 100.0 100.0 3.564 3.566 0.002 17 7 no 0.098 0 0
1 28 PRO QB 29 no 100.0 99.6 1.393 1.399 0.006 3 0 no 0.140 0 0
1 28 PRO QD 34 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0
1 32 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QG 23 no 95.0 0.0 0.000 0.002 0.002 4 0 no 0.102 0 0
1 34 ARG QD 7 no 100.0 99.9 6.458 6.465 0.007 14 9 no 0.140 0 0
1 34 ARG QG 13 no 100.0 99.9 6.665 6.674 0.010 9 6 no 0.160 0 0
1 38 PRO QB 10 no 100.0 99.6 1.100 1.104 0.004 11 8 no 0.105 0 0
1 38 PRO QD 16 no 100.0 99.9 2.422 2.423 0.001 7 6 no 0.094 0 0
1 38 PRO QG 5 no 100.0 99.8 1.401 1.404 0.003 15 12 no 0.114 0 0
1 42 ASP QB 12 no 100.0 0.0 0.000 0.011 0.011 10 4 no 0.196 0 0
1 46 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 47 LYS QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 48 MET QG 17 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.154 0 0
1 49 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 53 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_