Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642575 | 6r95 RC | 34387 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6r95
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 13.6
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 50.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 17.363
_Stereo_assign_list.Total_e_high_states 50.052
_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 3 PRO QB 5 no 40.0 0.3 0.010 3.907 3.897 7 3 yes 2.119 22 43
1 3 PRO QD 2 yes 100.0 62.8 2.898 4.614 1.717 10 2 yes 1.124 21 33
1 4 ILE QG 8 no 40.0 40.5 0.290 0.715 0.425 6 1 yes 1.490 2 2
1 5 LEU QB 15 no 90.0 58.1 1.711 2.947 1.236 4 1 yes 2.146 3 17
1 5 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 SER QB 7 no 65.0 92.7 0.043 0.046 0.003 6 0 no 0.259 0 0
1 8 LEU QB 3 no 100.0 76.5 3.588 4.689 1.101 9 1 yes 2.393 6 16
1 8 LEU QD 21 no 100.0 90.9 3.713 4.086 0.373 1 0 yes 0.801 0 18
1 11 LYS QB 14 no 100.0 72.9 5.738 7.870 2.132 4 0 yes 2.758 11 17
1 11 LYS QG 20 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.164 0 0
1 12 PHE QB 6 no 65.0 64.1 0.001 0.002 0.001 6 0 no 0.099 0 0
1 13 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QB 4 no 100.0 38.8 0.882 2.273 1.391 8 4 yes 0.789 0 20
1 14 PRO QD 1 no 100.0 67.9 2.948 4.340 1.391 11 4 yes 1.110 20 20
1 15 LYS QB 13 yes 95.0 86.8 0.386 0.445 0.059 4 0 no 0.685 0 1
1 15 LYS QG 16 no 45.0 4.3 0.010 0.237 0.226 2 0 no 0.556 0 9
1 16 LEU QB 10 yes 100.0 56.6 2.521 4.455 1.934 5 0 yes 1.211 20 40
1 19 LEU QB 12 no 100.0 95.4 4.315 4.526 0.210 4 0 no 0.856 0 6
1 20 VAL QG 9 no 55.0 74.5 3.370 4.525 1.155 5 0 yes 2.697 22 22
1 22 LYS QB 11 no 80.0 75.1 0.259 0.345 0.086 4 0 no 0.644 0 4
1 23 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 LYS QE 18 no 50.0 14.2 0.004 0.030 0.025 1 0 no 0.375 0 0
stop_
save_