Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
461167 | 2dl4 RC | 11217 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dl4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 0.001
_Stereo_assign_list.Total_e_high_states 145.223
_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 8 ASN QB 36 no 100.0 100.0 1.201 1.201 0.000 9 1 no 0.000 0 0
1 10 TYR QB 11 no 100.0 100.0 3.123 3.123 0.000 20 5 no 0.000 0 0
1 11 VAL QG 8 no 100.0 100.0 25.433 25.433 0.000 21 5 no 0.005 0 0
1 13 LEU QB 17 no 100.0 100.0 1.862 1.862 0.000 16 3 no 0.000 0 0
1 13 LEU QD 6 no 100.0 100.0 3.164 3.164 0.000 22 9 no 0.000 0 0
1 14 TYR QB 40 no 100.0 100.0 1.830 1.830 0.000 8 1 no 0.002 0 0
1 15 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 15 LYS QG 20 no 100.0 100.0 0.624 0.624 0.000 14 6 no 0.002 0 0
1 16 PHE QB 9 no 100.0 100.0 1.831 1.831 0.000 21 9 no 0.009 0 0
1 17 VAL QG 18 no 100.0 100.0 13.535 13.535 0.000 16 9 no 0.030 0 0
1 18 PRO QB 29 no 100.0 100.0 0.586 0.586 0.000 10 0 no 0.008 0 0
1 18 PRO QD 14 no 100.0 100.0 1.370 1.371 0.000 18 10 no 0.030 0 0
1 18 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0
1 19 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 20 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 22 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 22 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 23 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 24 LEU QB 10 no 100.0 100.0 2.376 2.376 0.000 21 11 no 0.000 0 0
1 24 LEU QD 2 no 100.0 100.0 14.106 14.106 0.000 38 14 no 0.007 0 0
1 25 GLU QB 34 no 100.0 100.0 1.633 1.633 0.000 10 5 no 0.005 0 0
1 25 GLU QG 22 no 100.0 100.0 2.229 2.229 0.000 13 6 no 0.020 0 0
1 26 MET QB 16 no 100.0 100.0 1.442 1.442 0.000 16 3 no 0.003 0 0
1 26 MET QG 4 no 100.0 100.0 0.780 0.780 0.000 28 7 no 0.009 0 0
1 27 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 28 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QD 24 no 100.0 100.0 1.114 1.114 0.000 12 0 no 0.000 0 0
1 28 PRO QG 70 no 100.0 100.0 1.840 1.840 0.000 2 0 no 0.004 0 0
1 29 GLY QA 62 no 100.0 100.0 2.415 2.415 0.000 3 3 no 0.005 0 0
1 30 ASP QB 15 no 100.0 100.0 0.903 0.903 0.000 17 0 no 0.019 0 0
1 31 ILE QG 49 no 100.0 100.0 0.622 0.622 0.000 5 0 no 0.047 0 0
1 32 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 34 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 34 LEU QD 3 no 100.0 100.0 14.497 14.497 0.000 36 10 no 0.002 0 0
1 35 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 LEU QD 13 no 100.0 100.0 3.012 3.012 0.000 19 7 no 0.004 0 0
1 36 GLU QB 25 no 100.0 100.0 0.496 0.496 0.000 12 4 no 0.003 0 0
1 36 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 40 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 41 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0
1 42 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TRP QB 21 no 100.0 100.0 1.475 1.475 0.000 13 2 no 0.000 0 0
1 44 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 44 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 GLY QA 5 no 100.0 100.0 3.364 3.364 0.000 23 7 no 0.000 0 0
1 46 LYS QB 27 no 100.0 100.0 1.631 1.631 0.000 11 3 no 0.008 0 0
1 46 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 48 GLN QB 42 no 100.0 100.0 0.957 0.957 0.000 7 0 no 0.000 0 0
1 50 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 50 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 51 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLY QA 19 no 100.0 100.0 0.826 0.826 0.000 15 5 no 0.007 0 0
1 53 PHE QB 38 no 100.0 100.0 0.919 0.919 0.000 8 0 no 0.000 0 0
1 54 PHE QB 23 no 100.0 100.0 2.987 2.987 0.000 13 10 no 0.013 0 0
1 55 PRO QB 30 no 100.0 100.0 1.898 1.898 0.000 10 2 no 0.009 0 0
1 55 PRO QD 12 no 100.0 100.0 2.094 2.094 0.000 20 8 no 0.013 0 0
1 55 PRO QG 26 no 100.0 100.0 1.915 1.915 0.000 11 3 no 0.003 0 0
1 58 PHE QB 7 no 100.0 100.0 1.770 1.770 0.000 22 11 no 0.002 0 0
1 59 VAL QG 1 no 100.0 100.0 23.363 23.363 0.000 39 9 no 0.006 0 0
1 60 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.002 0 0
1 60 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 61 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_