Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563857 | 2m0x RC | 18831 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_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 10
_Stereo_assign_list.Total_e_low_states 0.002
_Stereo_assign_list.Total_e_high_states 19.051
_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 2 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 4 PHE QB 9 no 100.0 100.0 0.759 0.759 0.000 16 0 no 0.000 0 0
1 5 VAL QG 24 no 100.0 100.0 1.493 1.493 0.000 5 0 no 0.000 0 0
1 7 GLY QA 21 no 60.0 99.8 0.233 0.234 0.001 7 0 no 0.066 0 0
1 10 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 20 3 no 0.000 0 0
1 18 GLU QB 8 no 100.0 100.0 0.799 0.799 0.000 17 0 no 0.015 0 0
1 19 PRO QB 26 no 20.0 100.0 0.067 0.067 0.000 5 1 no 0.000 0 0
1 21 ASP QB 13 no 100.0 99.9 0.091 0.091 0.000 11 7 no 0.025 0 0
1 25 ASN QB 11 no 100.0 100.0 0.500 0.500 0.000 13 3 no 0.025 0 0
1 26 VAL QG 5 no 100.0 100.0 5.674 5.674 0.000 21 6 no 0.027 0 0
1 29 LYS QB 23 no 100.0 100.0 0.234 0.234 0.000 6 1 no 0.000 0 0
1 31 GLN QB 15 no 80.0 100.0 0.767 0.767 0.000 10 0 no 0.008 0 0
1 35 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 18 no 100.0 100.0 0.011 0.011 0.000 9 4 no 0.000 0 0
1 36 LEU QD 10 no 100.0 100.0 0.015 0.015 0.000 14 4 no 0.000 0 0
1 37 PRO QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 43 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 45 PHE QB 2 no 100.0 100.0 0.466 0.466 0.000 24 4 no 0.000 0 0
1 47 GLY QA 19 no 100.0 100.0 0.223 0.223 0.000 8 0 no 0.000 0 0
1 49 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 50 LEU QD 1 no 100.0 100.0 4.320 4.320 0.000 35 9 no 0.000 0 0
1 53 GLY QA 31 no 80.0 100.0 0.071 0.071 0.000 2 0 no 0.000 0 0
1 56 LEU QD 12 no 100.0 100.0 0.785 0.785 0.000 12 3 no 0.000 0 0
1 58 ASP QB 17 no 100.0 100.0 0.234 0.234 0.000 9 0 no 0.000 0 0
1 59 TYR QB 7 no 100.0 100.0 0.297 0.297 0.000 19 4 no 0.000 0 0
1 62 GLN QB 22 no 100.0 100.0 0.408 0.408 0.000 6 0 no 0.022 0 0
1 65 SER QB 4 no 100.0 99.7 0.199 0.199 0.001 21 0 no 0.041 0 0
1 67 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 HIS QB 3 no 100.0 100.0 0.975 0.975 0.000 22 2 no 0.000 0 0
1 70 VAL QG 16 no 100.0 100.0 0.429 0.429 0.000 10 2 no 0.000 0 0
stop_
save_