Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
498073 | 2rqz RC | 11006 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 0.061
_Stereo_assign_list.Total_e_high_states 1.866
_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 1 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 4 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 5 CYS QB 21 no 65.0 94.8 0.124 0.130 0.007 7 1 no 0.111 0 0
1 6 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 8 ASN QB 13 no 10.0 0.0 0.000 0.013 0.013 9 4 no 0.081 0 0
1 8 ASN QD 36 no 100.0 0.0 0.000 0.012 0.012 4 4 no 0.081 0 0
1 9 PRO QB 3 no 100.0 62.4 0.001 0.002 0.001 14 8 no 0.078 0 0
1 9 PRO QD 1 no 100.0 100.0 0.239 0.239 0.000 16 8 no 0.004 0 0
1 9 PRO QG 5 no 100.0 100.0 0.001 0.001 0.000 13 8 no 0.078 0 0
1 10 CYS QB 11 no 95.0 100.0 0.004 0.004 0.000 9 0 no 0.000 0 0
1 11 GLN QB 9 no 80.0 99.5 0.129 0.129 0.001 11 2 no 0.062 0 0
1 11 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QB 16 no 90.0 70.0 0.042 0.060 0.018 8 4 no 0.166 0 0
1 12 ASN QD 8 no 100.0 92.0 0.017 0.018 0.001 12 6 no 0.166 0 0
1 13 ASP QB 28 no 90.0 100.0 0.006 0.006 0.000 6 0 no 0.008 0 0
1 16 CYS QB 12 no 40.0 99.7 0.022 0.022 0.000 9 1 no 0.032 0 0
1 17 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASP QB 34 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 19 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.056 0 0
1 20 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 GLU QB 27 no 30.0 99.7 0.005 0.005 0.000 6 0 no 0.012 0 0
1 23 PHE QB 26 no 100.0 99.9 0.029 0.029 0.000 6 0 no 0.017 0 0
1 24 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 26 ILE QG 10 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 27 CYS QB 4 no 15.0 63.1 0.003 0.005 0.002 13 5 no 0.080 0 0
1 28 MET QB 2 no 100.0 100.0 0.922 0.922 0.000 15 8 no 0.004 0 0
1 28 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 29 PRO QB 32 no 100.0 37.2 0.003 0.009 0.006 5 1 no 0.088 0 0
1 29 PRO QD 30 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 29 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 30 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 31 TYR QB 7 no 100.0 26.5 0.000 0.001 0.001 12 4 no 0.041 0 0
1 32 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 33 GLY QA 18 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.005 0 0
1 34 VAL QG 23 no 100.0 100.0 0.257 0.257 0.000 6 0 no 0.000 0 0
1 35 TYR QB 6 no 95.0 62.9 0.000 0.000 0.000 12 3 no 0.029 0 0
1 36 CYS QB 14 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.078 0 0
1 37 GLU QB 17 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.029 0 0
1 37 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
stop_
save_