Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642617 | 2ymj RC | 18782 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ymj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 24.8
_Stereo_assign_list.Deassign_count 45
_Stereo_assign_list.Deassign_percentage 42.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11142.995
_Stereo_assign_list.Total_e_high_states 14689.591
_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 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LYS QD 102 no 65.0 86.8 0.362 0.417 0.055 2 0 yes 1.327 2 8
1 4 GLU QB 88 no 60.0 48.2 0.161 0.334 0.173 6 2 no 0.531 0 4
1 4 GLU QG 87 no 75.0 71.2 0.175 0.245 0.071 6 2 no 0.608 0 2
1 5 LYS QB 101 no 60.0 5.0 0.020 0.404 0.384 2 0 no 0.881 0 14
1 5 LYS QD 92 no 45.0 22.0 0.230 1.046 0.816 4 0 yes 1.579 2 22
1 5 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QG 96 no 40.0 5.4 0.069 1.293 1.224 4 2 no 0.829 0 14
1 6 PRO QB 62 no 65.0 67.4 0.030 0.044 0.014 16 8 no 0.378 0 0
1 6 PRO QD 41 no 85.0 69.7 2.791 4.007 1.216 24 14 yes 1.429 14 22
1 6 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 7 LYS QB 72 yes 95.0 91.6 5.558 6.071 0.513 12 6 no 0.801 0 4
1 7 LYS QD 91 no 95.0 10.3 0.000 0.001 0.001 4 0 no 0.119 0 0
1 7 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QG 90 yes 90.0 54.4 0.156 0.287 0.131 4 0 yes 1.106 2 2
1 8 PRO QB 50 no 75.0 7.2 0.284 3.934 3.650 20 8 yes 1.305 2 10
1 8 PRO QD 47 no 85.0 69.8 1.683 2.410 0.727 22 10 yes 1.040 2 2
1 8 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 PRO QB 57 no 100.0 99.1 2.365 2.386 0.021 16 4 no 0.134 0 0
1 10 PRO QD 44 no 95.0 76.9 0.004 0.006 0.001 22 6 no 0.233 0 0
1 10 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 11 ASP QB 45 yes 85.0 73.9 0.315 0.426 0.111 22 8 no 0.547 0 2
1 12 TYR QB 30 yes 100.0 99.9 0.544 0.544 0.000 32 10 no 0.049 0 0
1 12 TYR QD 9 no 100.0 26.8 179.318 669.042 489.724 56 28 yes 12.145 80 80
1 12 TYR QE 8 no 100.0 36.6 679.546 1854.582 1175.036 62 36 yes 13.004 360 360
1 13 LEU QB 26 yes 100.0 100.0 2.043 2.043 0.000 34 10 no 0.000 0 0
1 13 LEU QD 18 no 100.0 97.2 44.521 45.785 1.264 42 18 yes 0.757 0 36
1 14 MET QB 39 no 100.0 98.8 7.610 7.700 0.090 26 6 no 0.547 0 2
1 14 MET QG 77 no 75.0 12.5 0.020 0.161 0.141 10 4 no 0.397 0 0
1 15 GLN QB 17 yes 100.0 1.7 41.670 2392.666 2350.996 42 16 yes 16.868 240 280
1 15 GLN QE 20 no 50.0 0.9 18.188 1921.499 1903.312 42 20 yes 21.156 160 186
1 15 GLN QG 27 yes 100.0 1.1 14.580 1291.362 1276.783 34 12 yes 16.410 120 120
1 16 LEU QB 23 no 100.0 26.1 49.996 191.687 141.690 38 16 yes 8.930 40 128
1 16 LEU QD 1 no 100.0 23.9 236.293 990.746 754.453 134 60 yes 8.255 460 522
1 17 MET QB 31 no 75.0 18.0 0.010 0.053 0.044 30 12 no 0.286 0 0
1 17 MET QG 32 yes 100.0 99.9 1.202 1.203 0.001 30 16 no 0.049 0 0
1 18 ASN QB 46 no 65.0 99.9 0.200 0.200 0.000 22 10 no 0.039 0 0
1 18 ASN QD 36 no 100.0 99.8 0.300 0.300 0.001 28 16 no 0.055 0 0
1 19 ASP QB 29 yes 100.0 33.1 24.546 74.205 49.660 34 16 yes 3.196 148 160
1 20 LYS QB 48 yes 100.0 99.8 1.524 1.527 0.003 20 2 no 0.090 0 0
1 20 LYS QD 64 no 70.0 80.2 3.266 4.072 0.806 14 4 yes 1.741 26 28
1 20 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 78 no 100.0 57.2 19.556 34.177 14.621 10 8 yes 1.413 26 40
1 21 LYS QB 85 no 55.0 1.8 0.017 0.964 0.947 6 0 no 0.855 0 32
1 22 LEU QB 24 no 100.0 19.9 24.381 122.729 98.347 36 18 yes 4.651 220 238
1 22 LEU QD 3 yes 90.0 3.6 36.269 1006.055 969.786 78 28 yes 8.620 662 680
1 23 MET QB 10 yes 90.0 4.2 6.670 158.318 151.647 50 34 yes 5.301 220 374
1 23 MET QG 65 no 65.0 20.8 0.683 3.281 2.598 14 6 yes 1.478 30 52
1 24 SER QB 76 no 85.0 18.9 0.029 0.156 0.126 10 2 no 0.636 0 8
1 25 SER QB 84 yes 80.0 77.7 0.204 0.263 0.059 6 0 no 0.764 0 2
1 26 LEU QB 16 no 75.0 25.2 4.807 19.093 14.286 46 24 yes 3.356 50 54
1 26 LEU QD 12 no 100.0 68.6 128.405 187.234 58.829 48 22 yes 4.887 152 186
1 27 PRO QB 59 no 100.0 100.0 0.004 0.004 0.000 16 6 no 0.062 0 0
1 27 PRO QD 21 no 100.0 99.9 4.448 4.453 0.005 42 24 no 0.166 0 0
1 27 PRO QG 56 no 100.0 99.2 0.032 0.032 0.000 18 10 no 0.531 0 2
1 28 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 28 ASN QD 33 no 50.0 79.5 1.524 1.916 0.393 30 22 yes 1.256 8 14
1 29 PHE QB 19 yes 100.0 91.0 0.521 0.573 0.051 42 20 no 0.279 0 0
1 29 PHE QD 15 no 90.0 92.1 43.453 47.195 3.741 46 22 yes 3.866 8 8
1 29 PHE QE 22 no 90.0 92.8 53.714 57.909 4.195 42 26 yes 3.815 8 8
1 30 SER QB 80 no 85.0 46.8 0.002 0.003 0.002 8 2 no 0.136 0 0
1 31 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 32 ILE QG 49 yes 80.0 20.8 2.292 11.016 8.723 20 4 yes 2.179 22 42
1 33 PHE QB 28 no 50.0 14.1 0.375 2.657 2.282 34 16 yes 1.681 18 34
1 33 PHE QD 7 yes 100.0 80.6 677.506 840.436 162.931 62 28 yes 4.419 356 404
1 33 PHE QE 11 yes 100.0 86.9 878.234 1011.049 132.814 48 20 yes 3.757 424 484
1 35 HIS QB 13 yes 95.0 0.8 3.380 447.330 443.950 46 20 yes 6.495 280 280
1 36 LEU QB 35 no 100.0 80.4 2.681 3.335 0.654 28 10 no 0.456 0 0
1 36 LEU QD 2 no 90.0 14.7 53.752 365.493 311.741 90 44 yes 4.757 890 946
1 37 GLU QB 86 no 85.0 88.5 0.365 0.412 0.047 6 2 no 0.493 0 0
1 37 GLU QG 63 no 80.0 87.0 0.348 0.399 0.052 14 2 no 0.493 0 0
1 38 ARG QB 51 yes 95.0 95.4 0.604 0.633 0.029 18 0 no 0.517 0 2
1 38 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 38 ARG QG 34 no 100.0 47.8 23.795 49.829 26.034 28 10 yes 3.616 40 40
1 38 ARG QH2 82 no 95.0 4.1 9.976 241.558 231.583 8 4 yes 9.743 80 80
1 39 LEU QB 38 yes 100.0 99.8 4.608 4.619 0.011 26 6 no 0.130 0 0
1 39 LEU QD 5 no 100.0 11.9 20.188 170.047 149.859 70 36 yes 4.026 356 360
1 40 LEU QB 14 no 100.0 33.2 10.643 32.083 21.440 46 22 yes 1.004 2 50
1 40 LEU QD 6 no 100.0 46.9 117.202 249.882 132.680 68 44 yes 3.497 290 352
1 41 ASP QB 25 no 95.0 95.6 1.215 1.271 0.056 34 2 no 0.546 0 2
1 42 GLU QB 61 no 65.0 55.6 0.861 1.549 0.687 16 8 yes 1.126 4 12
1 42 GLU QG 54 no 50.0 42.8 0.083 0.195 0.111 18 8 no 0.899 0 2
1 43 GLU QB 89 no 100.0 99.6 2.166 2.176 0.009 6 6 no 0.005 0 0
1 43 GLU QG 37 yes 95.0 41.7 24.436 58.568 34.132 28 20 yes 3.113 80 82
1 44 ILE QG 52 yes 100.0 100.0 0.481 0.481 0.000 18 4 no 0.000 0 0
1 45 SER QB 81 no 35.0 64.1 0.184 0.287 0.103 8 4 no 0.720 0 4
1 46 ARG QB 75 yes 80.0 71.2 0.622 0.874 0.252 10 2 no 0.660 0 10
1 46 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 ARG QG 43 no 90.0 89.3 6.377 7.144 0.767 22 6 yes 1.343 4 16
1 46 ARG QH2 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 4 no 100.0 94.1 36.217 38.482 2.265 70 28 no 0.556 0 2
1 48 ARG QB 60 no 100.0 95.3 2.126 2.232 0.106 16 8 no 0.491 0 0
1 48 ARG QD 53 no 40.0 6.0 0.007 0.113 0.106 18 8 no 0.491 0 0
1 48 ARG QG 55 yes 100.0 99.9 1.585 1.587 0.002 18 10 no 0.080 0 0
1 49 LYS QB 74 no 65.0 57.2 2.525 4.413 1.888 10 2 yes 1.342 26 52
1 49 LYS QD 73 yes 85.0 42.6 2.394 5.624 3.230 10 2 yes 1.850 32 36
1 49 LYS QE 105 no 65.0 85.6 0.216 0.252 0.036 2 2 no 0.303 0 0
1 49 LYS QG 94 no 15.0 76.2 0.116 0.153 0.036 4 2 no 0.303 0 0
1 50 ASP QB 42 no 40.0 12.2 0.069 0.564 0.496 22 0 yes 1.217 8 8
1 51 MET QB 69 yes 80.0 65.5 0.641 0.978 0.338 12 4 yes 1.110 2 8
1 51 MET QG 58 no 85.0 49.3 0.761 1.545 0.784 16 6 yes 1.783 4 10
1 52 TYR QB 68 no 40.0 54.8 0.014 0.026 0.012 12 4 no 0.320 0 0
1 52 TYR QD 71 no 100.0 100.0 4.821 4.821 0.000 12 6 no 0.000 0 0
1 52 TYR QE 93 no 100.0 100.0 8.433 8.434 0.000 4 2 no 0.061 0 0
stop_
save_