Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
645264 | 6so0 RC | 27277 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6so0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.193
_Stereo_assign_list.Total_e_high_states 47.488
_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 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PHE QD 9 no 100.0 100.0 8.751 8.751 0.000 6 2 no 0.039 0 0
1 5 PHE QE 56 no 90.0 100.0 0.046 0.046 0.000 2 2 no 0.000 0 0
1 7 GLN QB 2 no 100.0 98.4 0.565 0.574 0.009 7 0 no 0.190 0 0
1 7 GLN QG 1 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 9 LYS QB 53 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.195 0 0
1 9 LYS QD 25 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.122 0 0
1 9 LYS QG 24 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.170 0 0
1 11 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 14 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.054 0 0
1 14 TYR QD 28 no 100.0 100.0 1.965 1.965 0.000 4 2 no 0.075 0 0
1 15 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASN QB 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 17 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QG 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.055 0 0
1 18 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 19 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 19 GLU QG 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 20 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QD 19 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.152 0 0
1 20 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 21 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 22 SER QB 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 23 PHE QB 8 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.149 0 0
1 23 PHE QD 27 no 80.0 99.8 1.850 1.853 0.004 4 2 no 0.149 0 0
1 23 PHE QE 58 no 80.0 84.7 6.412 7.568 1.157 1 0 yes 2.484 4 4
1 24 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TYR QD 26 no 100.0 100.0 11.824 11.827 0.003 4 2 no 0.201 0 0
1 24 TYR QE 11 no 100.0 100.0 6.323 6.324 0.001 5 2 no 0.086 0 0
1 25 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QD 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 31 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 PHE QD 10 no 100.0 100.0 7.351 7.351 0.000 5 2 no 0.019 0 0
1 33 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 34 GLN QG 4 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 SER QB 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PHE QD 57 no 100.0 100.0 0.260 0.260 0.000 1 0 no 0.000 0 0
1 43 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QD 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TRP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PRO QD 12 no 100.0 100.0 0.949 0.949 0.000 4 0 no 0.030 0 0
1 56 PRO QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_