Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
494741 | 2krn RC | 16642 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2krn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 10
_Stereo_assign_list.Total_e_low_states 0.038
_Stereo_assign_list.Total_e_high_states 46.021
_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 2 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLN QB 69 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 7 CYS QB 2 no 100.0 99.9 0.652 0.653 0.001 19 4 no 0.085 0 0
1 8 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 8 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QG 38 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.100 0 0
1 9 VAL QG 5 no 100.0 100.0 9.420 9.420 0.000 14 0 no 0.005 0 0
1 10 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QD 8 no 100.0 100.0 3.919 3.920 0.001 12 0 no 0.061 0 0
1 11 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 TYR QB 7 no 100.0 100.0 1.292 1.292 0.000 13 3 no 0.041 0 0
1 14 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 15 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.055 0 0
1 15 PRO QG 40 no 100.0 99.2 0.266 0.268 0.002 4 1 no 0.099 0 0
1 16 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 18 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 20 GLU QB 11 no 100.0 100.0 1.266 1.266 0.000 11 0 no 0.043 0 0
1 20 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 21 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 GLU QG 9 no 100.0 92.6 0.232 0.250 0.019 12 5 no 0.189 0 0
1 23 LEU QB 13 no 100.0 100.0 1.372 1.372 0.000 10 4 no 0.031 0 0
1 23 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.072 0 0
1 24 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.044 0 0
1 27 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 31 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 34 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 GLU QG 28 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.071 0 0
1 35 VAL QG 6 no 100.0 100.0 1.607 1.607 0.000 14 2 no 0.001 0 0
1 36 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 TRP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 42 GLY QA 12 no 90.0 100.0 0.396 0.396 0.000 10 0 no 0.000 0 0
1 44 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.034 0 0
1 45 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.034 0 0
1 46 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QE 52 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.087 0 0
1 48 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 PRO QB 24 no 100.0 100.0 3.151 3.151 0.000 5 0 no 0.000 0 0
1 52 PRO QD 4 no 100.0 100.0 3.032 3.032 0.000 14 0 no 0.016 0 0
1 52 PRO QG 3 no 100.0 100.0 4.071 4.072 0.001 15 1 no 0.042 0 0
1 53 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 55 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 VAL QG 1 no 100.0 100.0 15.306 15.307 0.001 29 4 no 0.041 0 0
1 57 LYS QB 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 58 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 60 GLU QG 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
stop_
save_