Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
418273 | 2e45 RC | 7365 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e45
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 25
_Stereo_assign_list.Total_e_low_states 0.042
_Stereo_assign_list.Total_e_high_states 20.163
_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 6 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 ASN QB 17 no 4.0 86.1 0.003 0.003 0.000 10 5 no 0.077 0 0
1 10 ASN QD 43 no 100.0 99.8 0.147 0.147 0.000 3 3 no 0.077 0 0
1 11 PRO QB 47 no 64.0 100.0 0.319 0.319 0.000 2 0 no 0.006 0 0
1 11 PRO QD 35 no 24.0 99.2 0.011 0.011 0.000 5 2 no 0.033 0 0
1 12 ASN QB 16 no 44.0 90.0 0.004 0.004 0.000 10 4 no 0.074 0 0
1 12 ASN QD 40 no 100.0 100.0 0.062 0.062 0.000 4 4 no 0.004 0 0
1 14 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.076 0 0
1 15 GLU QB 28 no 88.0 99.2 0.267 0.269 0.002 7 0 no 0.183 0 0
1 17 ASP QB 15 no 40.0 99.0 0.239 0.241 0.002 10 3 no 0.226 0 0
1 18 SER QB 31 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.058 0 0
1 20 LEU QB 5 no 100.0 100.0 5.870 5.871 0.001 20 11 no 0.054 0 0
1 20 LEU QD 9 no 100.0 100.0 0.225 0.225 0.000 15 9 no 0.027 0 0
1 21 PRO QB 36 no 100.0 100.0 0.652 0.652 0.000 4 0 no 0.000 0 0
1 21 PRO QD 10 no 100.0 100.0 1.370 1.370 0.000 15 12 no 0.030 0 0
1 21 PRO QG 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 GLY QA 23 no 100.0 100.0 0.002 0.002 0.000 8 0 no 0.071 0 0
1 24 TRP QB 3 no 100.0 99.9 2.101 2.104 0.003 22 9 no 0.096 0 0
1 25 MET QB 4 no 100.0 0.0 0.000 0.015 0.015 20 8 no 0.273 0 0
1 26 ARG QB 8 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.017 0 0
1 26 ARG QD 13 no 4.0 77.6 0.000 0.000 0.000 11 4 no 0.017 0 0
1 27 VAL QG 2 no 100.0 100.0 1.487 1.487 0.000 22 6 no 0.000 0 0
1 28 GLN QB 22 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.105 0 0
1 28 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 20 no 0.0 0.0 0.000 0.005 0.005 9 2 no 0.116 0 0
1 31 SER QB 27 no 100.0 99.9 0.120 0.120 0.000 7 0 no 0.029 0 0
1 32 GLY QA 33 no 100.0 100.0 0.023 0.023 0.000 5 0 no 0.011 0 0
1 34 TYR QB 11 no 24.0 96.9 0.021 0.022 0.001 14 0 no 0.055 0 0
1 35 TYR QB 7 no 100.0 100.0 1.288 1.288 0.000 15 1 no 0.015 0 0
1 36 TRP QB 1 no 100.0 99.6 0.803 0.806 0.004 26 6 no 0.107 0 0
1 37 HIS QB 6 no 100.0 99.9 0.525 0.525 0.001 17 0 no 0.057 0 0
1 38 ILE QG 12 no 92.0 99.4 0.191 0.192 0.001 14 2 no 0.116 0 0
1 39 PRO QB 41 no 76.0 100.0 0.421 0.421 0.000 3 0 no 0.018 0 0
1 39 PRO QG 45 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 41 GLY QA 26 no 100.0 100.0 0.388 0.388 0.000 7 0 no 0.000 0 0
1 44 GLN QB 32 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.004 0 0
1 44 GLN QE 42 no 100.0 100.0 0.738 0.738 0.000 3 3 no 0.012 0 0
1 44 GLN QG 14 no 100.0 100.0 0.328 0.328 0.000 10 3 no 0.035 0 0
1 45 TRP QB 19 no 76.0 99.6 0.244 0.245 0.001 9 0 no 0.086 0 0
1 46 GLU QB 30 no 100.0 100.0 0.687 0.687 0.000 7 4 no 0.023 0 0
1 46 GLU QG 34 no 100.0 100.0 0.125 0.125 0.000 5 1 no 0.006 0 0
1 47 PRO QB 38 no 8.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 47 PRO QD 21 no 100.0 100.0 0.921 0.921 0.000 9 5 no 0.023 0 0
1 48 PRO QB 29 no 100.0 100.0 0.521 0.521 0.000 7 2 no 0.008 0 0
1 48 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.030 0 0
1 48 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.023 0 0
1 52 SER QB 44 no 64.0 99.8 0.017 0.018 0.000 2 0 no 0.032 0 0
1 55 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_