Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574839 | 2mgw RC | 19606 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mgw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_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 0.031
_Stereo_assign_list.Total_e_high_states 155.575
_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 7 GLU QB 35 no 100.0 100.0 1.175 1.175 0.000 6 0 no 0.000 0 0
1 9 GLN QB 51 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 9 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 13 LEU QB 9 no 100.0 100.0 0.987 0.987 0.000 16 5 no 0.000 0 0
1 13 LEU QD 1 no 100.0 100.0 30.153 30.153 0.000 38 7 no 0.021 0 0
1 14 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 14 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.040 0 0
1 17 LEU QB 22 no 100.0 100.0 1.831 1.831 0.000 10 3 no 0.023 0 0
1 17 LEU QD 3 no 100.0 100.0 15.765 15.765 0.001 30 7 no 0.037 0 0
1 18 PHE QB 18 no 100.0 100.0 2.527 2.527 0.000 11 1 no 0.004 0 0
1 19 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 22 PHE QB 11 no 100.0 100.0 2.119 2.119 0.000 14 2 no 0.033 0 0
1 24 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.065 0 0
1 25 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QG 34 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.109 0 0
1 27 LEU QB 7 no 100.0 100.0 1.190 1.190 0.000 18 7 no 0.058 0 0
1 27 LEU QD 37 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.073 0 0
1 28 ASN QB 19 no 100.0 100.0 2.723 2.723 0.000 11 3 no 0.000 0 0
1 28 ASN QD 26 no 100.0 99.6 1.147 1.151 0.004 9 0 no 0.143 0 0
1 29 LEU QD 14 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.238 0 0
1 30 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 31 LEU QD 2 no 100.0 100.0 50.096 50.099 0.003 37 6 no 0.078 0 0
1 32 LEU QB 8 no 100.0 100.0 3.309 3.309 0.000 17 2 no 0.005 0 0
1 32 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 33 LYS QG 17 no 100.0 100.0 1.232 1.232 0.000 11 0 no 0.020 0 0
1 34 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LYS QD 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.037 0 0
1 34 LYS QE 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.057 0 0
1 34 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 HIS QB 6 no 100.0 100.0 1.728 1.728 0.000 18 6 no 0.013 0 0
1 36 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 TYR QB 36 no 100.0 100.0 1.630 1.630 0.000 6 2 no 0.016 0 0
1 38 ASN QB 10 no 100.0 100.0 3.853 3.854 0.000 15 3 no 0.046 0 0
1 40 LEU QB 24 no 100.0 100.0 1.683 1.683 0.000 10 4 no 0.000 0 0
1 40 LEU QD 27 no 100.0 100.0 0.480 0.480 0.000 9 4 no 0.000 0 0
1 41 GLN QB 20 no 100.0 100.0 1.634 1.634 0.000 11 4 no 0.000 0 0
1 42 VAL QG 4 no 100.0 100.0 25.490 25.490 0.000 27 6 no 0.022 0 0
1 43 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 45 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 13 no 100.0 100.0 4.791 4.792 0.001 13 4 no 0.054 0 0
1 46 LEU QD 5 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.058 0 0
1 47 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 47 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 48 GLN QG 32 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.172 0 0
1 49 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 50 ASN QB 45 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.221 0 0
1 51 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_