Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
506329 | 1x4l RC | 11350 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x4l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.030
_Stereo_assign_list.Total_e_high_states 198.059
_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 CYS QB 11 no 100.0 100.0 3.449 3.449 0.000 24 4 no 0.002 0 0
1 10 GLY QA 38 no 100.0 100.0 2.789 2.789 0.000 10 3 no 0.016 0 0
1 11 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.057 0 0
1 14 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 14 PRO QD 47 no 100.0 99.9 1.220 1.221 0.001 7 2 no 0.138 0 0
1 15 ILE QG 23 no 100.0 100.0 0.502 0.502 0.000 17 4 no 0.003 0 0
1 18 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 22 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 TYR QB 28 no 100.0 100.0 2.868 2.869 0.001 13 0 no 0.122 0 0
1 24 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0
1 25 SER QB 36 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.089 0 0
1 27 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 27 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QB 18 no 100.0 100.0 0.856 0.856 0.000 20 4 no 0.044 0 0
1 29 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.094 0 0
1 29 ARG QG 39 no 100.0 100.0 1.073 1.073 0.000 9 0 no 0.000 0 0
1 30 GLN QB 25 no 100.0 100.0 1.950 1.950 0.000 16 0 no 0.008 0 0
1 30 GLN QG 31 no 100.0 100.0 1.357 1.357 0.000 12 0 no 0.009 0 0
1 31 TRP QB 6 no 100.0 100.0 2.021 2.022 0.001 30 6 no 0.043 0 0
1 32 HIS QB 26 no 100.0 100.0 3.659 3.659 0.000 16 3 no 0.003 0 0
1 33 ASN QB 32 no 100.0 100.0 0.471 0.471 0.000 12 3 no 0.024 0 0
1 33 ASN QD 22 no 100.0 99.8 0.889 0.891 0.002 18 8 no 0.097 0 0
1 34 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 CYS QB 19 no 100.0 100.0 3.340 3.340 0.000 20 8 no 0.043 0 0
1 36 PHE QB 10 no 100.0 100.0 1.560 1.560 0.000 25 9 no 0.032 0 0
1 37 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 37 ASN QD 40 no 100.0 100.0 0.279 0.279 0.000 8 0 no 0.011 0 0
1 38 CYS QB 3 no 100.0 100.0 5.165 5.167 0.002 34 10 no 0.069 0 0
1 39 LYS QB 15 no 100.0 100.0 3.111 3.111 0.000 22 7 no 0.041 0 0
1 39 LYS QG 35 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.141 0 0
1 40 LYS QB 27 no 100.0 99.9 0.423 0.424 0.001 16 7 no 0.042 0 0
1 41 CYS QB 29 no 100.0 100.0 2.523 2.523 0.000 13 3 no 0.029 0 0
1 42 SER QB 67 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.103 0 0
1 43 LEU QB 16 no 100.0 100.0 4.411 4.412 0.000 22 14 no 0.034 0 0
1 43 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0
1 44 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 45 LEU QB 14 no 100.0 100.0 0.885 0.885 0.000 22 5 no 0.011 0 0
1 45 LEU QD 1 no 100.0 100.0 35.666 35.668 0.002 60 22 no 0.181 0 0
1 46 VAL QG 4 no 100.0 100.0 11.341 11.342 0.000 34 13 no 0.033 0 0
1 47 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 ARG QB 52 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.136 0 0
1 48 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 49 GLY QA 43 no 100.0 100.0 1.169 1.169 0.000 8 1 no 0.012 0 0
1 50 PHE QB 9 no 100.0 100.0 5.583 5.583 0.000 26 13 no 0.024 0 0
1 51 LEU QB 24 no 100.0 100.0 2.240 2.241 0.000 17 9 no 0.035 0 0
1 51 LEU QD 5 no 100.0 100.0 16.392 16.392 0.000 33 14 no 0.015 0 0
1 53 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 54 ARG QB 30 no 100.0 99.9 2.359 2.361 0.002 13 7 no 0.200 0 0
1 54 ARG QD 54 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.200 0 0
1 54 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 55 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 56 ASP QB 12 no 100.0 100.0 5.704 5.704 0.000 24 11 no 0.022 0 0
1 57 ILE QG 21 no 100.0 100.0 3.720 3.720 0.000 18 1 no 0.015 0 0
1 58 LEU QB 13 no 100.0 100.0 2.915 2.916 0.000 23 11 no 0.028 0 0
1 58 LEU QD 2 no 100.0 100.0 39.738 39.739 0.002 48 23 no 0.079 0 0
1 59 CYS QB 7 no 100.0 100.0 15.545 15.546 0.000 29 15 no 0.035 0 0
1 60 PRO QB 48 no 100.0 100.0 2.900 2.900 0.000 7 3 no 0.033 0 0
1 60 PRO QD 20 no 100.0 100.0 1.546 1.546 0.000 19 10 no 0.000 0 0
1 60 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 CYS QB 8 no 100.0 100.0 4.925 4.926 0.001 27 12 no 0.062 0 0
1 63 GLY QA 17 no 100.0 99.9 1.484 1.486 0.002 21 15 no 0.079 0 0
1 65 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 67 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLY QA 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
stop_
save_