Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
502737 | 2l9z RC | 17494 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 21.6
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 16.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.541
_Stereo_assign_list.Total_e_high_states 32.854
_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 4 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 6 MET QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 9 LEU QD 29 no 70.0 43.8 0.106 0.241 0.135 7 5 yes 0.719 0 5
1 10 PHE QB 10 yes 80.0 96.7 0.163 0.168 0.005 18 8 no 0.152 0 0
1 12 ILE QG 9 no 70.0 1.8 0.015 0.827 0.812 18 3 yes 1.849 3 7
1 14 CYS QB 2 yes 100.0 100.0 2.512 2.512 0.000 28 16 no 0.000 0 0
1 16 LEU QB 14 yes 100.0 97.9 0.329 0.336 0.007 12 3 no 0.148 0 0
1 16 LEU QD 15 no 90.0 83.9 2.139 2.549 0.411 12 4 yes 1.173 2 3
1 17 CYS QB 1 no 100.0 78.1 7.286 9.324 2.038 29 18 no 0.000 0 0
1 18 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 19 ARG QB 4 no 100.0 100.0 0.041 0.041 0.000 25 12 no 0.207 0 0
1 19 ARG QD 18 no 100.0 0.0 0.000 0.000 0.000 11 10 no 0.000 0 0
1 19 ARG QG 3 no 90.0 86.7 0.269 0.311 0.041 26 14 no 0.207 0 0
1 21 TYR QB 7 yes 100.0 100.0 0.828 0.828 0.000 20 9 no 0.000 0 0
1 22 PRO QB 24 yes 100.0 90.0 1.518 1.686 0.168 9 4 no 0.696 0 4
1 22 PRO QD 5 no 100.0 78.6 2.821 3.591 0.770 22 8 no 0.132 0 0
1 23 SER QB 28 no 100.0 100.0 0.002 0.002 0.000 7 1 no 0.098 0 0
1 24 ASP QB 12 yes 100.0 96.7 5.458 5.645 0.187 14 7 no 0.656 0 5
1 25 CYS QB 6 yes 100.0 100.0 1.152 1.152 0.000 21 7 no 0.000 0 0
1 26 PRO QB 27 no 100.0 81.4 0.017 0.021 0.004 7 0 no 0.340 0 0
1 27 GLU QB 20 no 30.0 11.4 0.002 0.013 0.012 10 2 no 0.228 0 0
1 27 GLU QG 19 no 30.0 69.7 0.003 0.004 0.001 10 2 no 0.106 0 0
1 28 HIS QB 11 yes 100.0 66.3 0.291 0.439 0.148 16 7 yes 1.109 1 1
1 29 GLY QA 16 no 80.0 46.6 0.391 0.840 0.449 11 6 no 0.656 0 7
1 30 PRO QB 17 no 90.0 82.4 0.054 0.066 0.012 11 7 no 0.388 0 0
1 30 PRO QD 8 no 70.0 25.4 0.373 1.470 1.097 19 9 yes 1.386 1 2
1 31 VAL QG 13 no 60.0 68.5 0.487 0.711 0.224 12 2 yes 2.167 2 2
1 33 PHE QB 26 no 10.0 99.7 0.000 0.000 0.000 8 7 no 0.007 0 0
1 34 VAL QG 23 no 50.0 60.0 0.022 0.036 0.014 9 3 no 0.273 0 0
1 35 PRO QB 25 no 100.0 100.0 0.033 0.033 0.000 8 3 no 0.578 0 1
1 36 ASP QB 30 no 100.0 9.6 0.001 0.006 0.005 5 0 no 0.245 0 0
1 38 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 38 PRO QD 33 no 100.0 96.9 0.001 0.001 0.000 3 1 no 0.074 0 0
1 38 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_