Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
558452 | 2m16 RC | 18478 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m16
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 0.061
_Stereo_assign_list.Total_e_high_states 151.489
_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 5 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PHE QB 28 no 100.0 100.0 2.936 2.936 0.000 10 5 no 0.006 0 0
1 13 ASP QB 12 no 100.0 100.0 3.352 3.352 0.000 15 1 no 0.012 0 0
1 14 LEU QB 22 no 100.0 99.8 0.345 0.346 0.001 11 0 no 0.066 0 0
1 14 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ILE QG 35 no 100.0 100.0 0.822 0.822 0.000 8 0 no 0.013 0 0
1 16 PHE QB 27 no 100.0 100.0 2.200 2.200 0.000 10 3 no 0.002 0 0
1 18 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 19 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 MET QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 GLY QA 58 no 100.0 100.0 0.512 0.512 0.000 3 0 no 0.042 0 0
1 23 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 HIS QB 25 no 100.0 100.0 1.496 1.496 0.000 11 2 no 0.038 0 0
1 26 PRO QB 18 no 100.0 99.9 7.459 7.469 0.010 13 2 no 0.139 0 0
1 28 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 29 VAL QG 2 no 100.0 100.0 22.791 22.791 0.000 29 4 no 0.028 0 0
1 30 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 31 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 31 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 33 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PRO QG 78 no 100.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 40 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QB 19 no 100.0 100.0 4.151 4.151 0.000 13 5 no 0.009 0 0
1 44 LEU QB 21 no 100.0 100.0 6.681 6.681 0.000 12 5 no 0.028 0 0
1 44 LEU QD 3 no 100.0 100.0 8.043 8.043 0.000 29 10 no 0.011 0 0
1 45 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QG 26 no 100.0 100.0 6.498 6.498 0.000 11 4 no 0.011 0 0
1 46 ILE QG 51 no 100.0 100.0 1.095 1.095 0.000 4 0 no 0.005 0 0
1 47 PHE QB 11 no 100.0 100.0 3.030 3.031 0.000 15 0 no 0.048 0 0
1 48 PHE QB 20 no 100.0 100.0 4.055 4.055 0.000 12 2 no 0.031 0 0
1 49 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLY QA 74 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.124 0 0
1 53 GLU QB 24 no 100.0 100.0 1.028 1.028 0.000 11 2 no 0.011 0 0
1 53 GLU QG 73 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.133 0 0
1 56 PHE QB 13 no 100.0 100.0 5.112 5.112 0.000 15 5 no 0.009 0 0
1 57 LEU QB 9 no 100.0 100.0 1.333 1.333 0.000 16 8 no 0.000 0 0
1 57 LEU QD 1 no 100.0 100.0 12.940 12.940 0.000 32 9 no 0.017 0 0
1 58 GLY QA 32 no 100.0 100.0 0.948 0.948 0.000 9 2 no 0.009 0 0
1 59 PRO QB 23 no 100.0 99.9 1.865 1.866 0.001 11 2 no 0.055 0 0
1 60 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 62 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 PHE QB 40 no 100.0 100.0 1.570 1.570 0.000 7 1 no 0.000 0 0
1 64 PRO QB 30 no 100.0 99.3 1.112 1.119 0.008 9 0 no 0.095 0 0
1 67 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 67 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QB 37 no 100.0 99.8 1.761 1.764 0.003 8 1 no 0.073 0 0
1 69 LYS QG 84 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.066 0 0
1 70 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QB 10 no 100.0 100.0 0.930 0.930 0.000 15 0 no 0.020 0 0
1 71 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 TYR QB 46 no 100.0 100.0 0.301 0.301 0.000 5 0 no 0.012 0 0
1 73 GLY QA 16 no 100.0 99.9 5.299 5.305 0.006 14 5 no 0.087 0 0
1 75 PRO QB 43 no 100.0 99.8 0.435 0.436 0.001 6 1 no 0.067 0 0
1 75 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 78 ARG QB 66 no 100.0 100.0 0.764 0.764 0.000 2 0 no 0.000 0 0
1 78 ARG QD 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.150 0 0
1 78 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 80 GLY QA 6 no 100.0 99.8 0.568 0.569 0.001 21 7 no 0.092 0 0
1 81 PHE QB 17 no 100.0 99.9 3.280 3.284 0.004 13 2 no 0.105 0 0
1 82 ASN QB 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 82 ASN QD 31 no 100.0 100.0 1.305 1.306 0.000 9 1 no 0.036 0 0
1 83 GLU QB 57 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.092 0 0
1 83 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 85 LEU QB 15 no 100.0 100.0 0.613 0.613 0.000 14 4 no 0.006 0 0
1 85 LEU QD 4 no 100.0 100.0 13.116 13.119 0.003 22 9 no 0.079 0 0
1 86 TRP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QB 36 no 100.0 100.0 1.850 1.850 0.000 8 1 no 0.000 0 0
1 87 GLU QG 14 no 100.0 100.0 3.265 3.266 0.000 14 3 no 0.058 0 0
1 89 ASP QB 38 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.187 0 0
1 90 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 90 ASN QD 7 no 100.0 100.0 2.169 2.169 0.000 18 2 no 0.058 0 0
1 91 ASN QB 8 no 100.0 100.0 3.881 3.883 0.001 18 3 no 0.056 0 0
1 92 PRO QB 48 no 100.0 100.0 0.517 0.517 0.000 4 0 no 0.010 0 0
1 93 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 94 VAL QG 5 no 100.0 100.0 9.976 9.977 0.002 21 5 no 0.051 0 0
1 95 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QG 60 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 96 PHE QB 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.157 0 0
stop_
save_