Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562910 | 2m17 RC | 18844 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m17
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 11.2
_Stereo_assign_list.Deassign_count 63
_Stereo_assign_list.Deassign_percentage 64.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3089.388
_Stereo_assign_list.Total_e_high_states 3875.439
_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 3 LEU QB 10 no 90.0 57.3 24.397 42.588 18.191 22 3 yes 3.941 122 128
1 4 PRO QB 51 no 100.0 83.8 9.858 11.765 1.907 11 1 yes 0.897 0 40
1 4 PRO QG 60 no 100.0 89.1 10.466 11.740 1.275 9 1 yes 0.980 0 38
1 5 ILE QG 27 yes 100.0 15.2 2.155 14.168 12.013 16 3 yes 2.794 59 80
1 6 ILE QG 36 no 100.0 98.6 1.456 1.476 0.020 14 0 no 0.170 0 0
1 8 LYS QB 34 yes 100.0 22.8 5.802 25.502 19.700 15 2 yes 2.975 67 80
1 8 LYS QG 39 no 100.0 48.9 7.240 14.806 7.565 14 3 yes 1.669 60 108
1 9 TRP QB 18 no 100.0 71.2 9.703 13.630 3.928 19 8 yes 1.505 33 70
1 10 GLY QA 97 no 100.0 0.0 0.000 0.462 0.462 2 0 yes 0.708 0 20
1 11 GLY QA 98 no 100.0 78.6 7.005 8.914 1.909 1 1 yes 1.225 20 20
1 12 GLN QB 69 no 100.0 98.0 1.757 1.794 0.036 7 2 no 0.304 0 0
1 13 GLU QG 55 no 95.0 0.0 0.000 2.730 2.730 10 2 yes 1.077 2 40
1 14 TYR QB 43 no 100.0 64.3 5.909 9.194 3.284 13 1 yes 1.789 20 64
1 14 TYR QD 52 no 100.0 93.8 56.181 59.867 3.686 11 2 yes 1.693 40 40
1 14 TYR QE 54 no 100.0 100.0 42.416 42.416 0.000 11 4 no 0.000 0 0
1 16 VAL QG 4 no 100.0 51.2 26.373 51.472 25.099 29 3 yes 3.065 104 175
1 19 LEU QB 44 yes 100.0 93.3 8.839 9.475 0.636 13 4 yes 0.595 0 37
1 19 LEU QD 31 no 100.0 0.0 0.000 0.061 0.061 16 6 no 0.378 0 0
1 20 SER QB 63 no 100.0 0.0 0.000 0.102 0.102 8 0 no 0.347 0 0
1 21 GLU QG 49 no 100.0 0.0 0.000 1.309 1.309 12 6 yes 1.298 16 18
1 22 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 VAL QG 3 no 100.0 51.7 155.352 300.392 145.039 30 7 yes 5.292 200 220
1 26 LEU QB 21 no 100.0 58.4 1.450 2.484 1.034 18 8 yes 1.047 9 20
1 26 LEU QD 59 no 100.0 0.0 0.000 0.974 0.974 10 4 yes 1.248 9 20
1 27 ASP QB 14 no 100.0 99.3 2.063 2.078 0.015 20 2 no 0.254 0 0
1 28 LEU QB 5 yes 100.0 19.5 1.885 9.669 7.783 27 9 yes 1.905 56 80
1 28 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 29 LYS QB 38 no 100.0 73.5 17.010 23.157 6.147 14 3 yes 2.193 40 40
1 29 LYS QD 22 no 100.0 45.2 10.503 23.260 12.757 17 3 yes 3.201 60 60
1 29 LYS QE 50 no 100.0 31.9 9.539 29.944 20.405 11 1 yes 4.581 20 40
1 30 GLN QB 68 no 100.0 94.2 1.213 1.288 0.075 7 0 no 0.288 0 0
1 30 GLN QG 42 no 100.0 99.6 4.544 4.564 0.020 13 0 no 0.148 0 0
1 31 PHE QD 65 no 65.0 37.9 4.605 12.157 7.552 8 3 yes 1.798 66 78
1 32 LEU QB 23 no 100.0 95.9 3.427 3.575 0.148 17 4 no 0.411 0 0
1 32 LEU QD 2 no 100.0 84.8 20.163 23.777 3.614 30 7 yes 1.871 33 34
1 33 LYS QB 26 no 100.0 89.8 8.324 9.267 0.943 16 3 yes 0.796 0 38
1 33 LYS QD 8 yes 100.0 9.5 3.769 39.654 35.885 23 8 yes 2.924 160 180
1 33 LYS QG 15 yes 100.0 79.2 2.552 3.222 0.670 20 4 no 0.491 0 0
1 35 LEU QB 24 no 100.0 98.9 1.157 1.169 0.012 17 6 no 0.121 0 0
1 35 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 GLY QA 64 yes 100.0 37.8 9.725 25.752 16.027 8 2 yes 3.607 60 60
1 38 VAL QG 7 no 100.0 0.0 0.000 5.777 5.777 24 8 yes 2.080 40 40
1 39 LEU QB 35 no 100.0 98.1 3.687 3.760 0.073 15 8 no 0.297 0 0
1 39 LEU QD 1 no 100.0 91.5 25.853 28.246 2.393 32 10 yes 1.382 20 72
1 40 PRO QG 91 no 15.0 0.0 0.000 37.170 37.170 4 4 yes 4.693 40 40
1 42 ARG QB 37 no 100.0 38.2 0.636 1.665 1.029 14 1 yes 0.932 0 23
1 42 ARG QG 61 yes 75.0 22.7 0.987 4.343 3.357 9 2 yes 1.896 20 44
1 43 GLN QG 40 no 80.0 0.0 0.000 3.240 3.240 14 4 yes 1.306 39 59
1 44 LYS QG 75 no 100.0 0.0 0.000 0.266 0.266 6 0 yes 0.663 0 14
1 45 LEU QB 9 no 100.0 15.0 102.242 679.606 577.364 23 9 yes 14.998 200 234
1 45 LEU QD 58 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.152 0 0
1 46 LEU QB 16 no 90.0 3.3 0.255 7.730 7.475 20 9 yes 2.384 40 40
1 46 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 LEU QD 77 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.054 0 0
1 49 LYS QB 29 no 95.0 32.7 1.459 4.459 3.000 16 4 yes 2.054 22 24
1 49 LYS QG 74 no 100.0 0.0 0.000 0.497 0.497 6 0 yes 0.937 0 20
1 51 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 52 GLY QA 90 no 5.0 0.0 0.000 2.400 2.400 4 4 no 0.652 0 2
1 53 LYS QB 87 no 100.0 0.0 0.000 6.418 6.418 4 0 yes 2.322 40 40
1 53 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 PRO QB 72 no 100.0 0.8 1.374 176.835 175.461 6 0 yes 11.311 60 80
1 54 PRO QD 41 no 100.0 29.6 5.475 18.518 13.043 13 0 yes 3.048 58 60
1 54 PRO QG 71 no 100.0 0.0 0.019 209.513 209.494 6 0 yes 12.180 40 40
1 56 GLU QB 48 no 100.0 29.1 8.996 30.891 21.895 12 0 yes 4.185 40 53
1 56 GLU QG 86 no 100.0 0.0 0.000 0.432 0.432 4 0 yes 0.872 0 16
1 57 ASN QB 76 no 100.0 0.0 0.000 0.044 0.044 6 4 no 0.202 0 0
1 58 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 47 no 100.0 0.0 0.000 0.203 0.203 12 0 yes 0.595 0 10
1 60 LYS QB 33 no 100.0 93.8 7.787 8.299 0.512 15 1 yes 0.747 0 20
1 60 LYS QG 46 no 100.0 56.3 4.269 7.585 3.316 12 0 yes 1.764 20 54
1 61 LEU QB 6 no 100.0 53.3 18.807 35.267 16.460 27 10 yes 4.126 20 20
1 61 LEU QD 32 no 100.0 0.0 0.000 3.944 3.944 16 8 yes 2.085 20 20
1 62 GLY QA 13 no 100.0 17.8 8.435 47.458 39.023 21 6 yes 5.199 101 139
1 64 LEU QB 57 no 100.0 83.6 2.281 2.729 0.448 10 4 yes 0.930 0 14
1 64 LEU QD 11 no 85.0 0.0 0.000 32.603 32.603 22 4 yes 4.486 80 117
1 65 LYS QB 45 no 65.0 2.2 0.796 36.258 35.461 13 7 yes 3.242 80 128
1 65 LYS QD 20 no 100.0 5.8 72.107 1251.052 1178.945 18 7 yes 15.726 198 200
1 65 LYS QG 53 yes 90.0 5.4 13.360 248.049 234.689 11 3 yes 11.282 108 122
1 66 LEU QB 56 yes 100.0 76.5 2.957 3.865 0.908 10 4 yes 0.884 0 20
1 66 LEU QD 19 no 90.0 21.8 4.095 18.806 14.711 18 6 yes 2.404 99 137
1 67 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QB 62 no 100.0 15.2 8.033 52.901 44.868 8 0 yes 5.631 40 44
1 68 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QD 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 71 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ILE QG 17 yes 100.0 14.8 5.698 38.483 32.785 19 4 yes 5.135 64 100
1 73 MET QG 28 no 100.0 36.4 2.870 7.891 5.022 16 4 yes 1.497 39 86
1 74 MET QB 30 no 75.0 1.6 0.168 10.472 10.303 16 6 yes 2.948 20 20
1 74 MET QG 12 no 100.0 86.3 4.001 4.634 0.634 21 1 yes 0.668 0 18
1 75 MET QB 80 no 100.0 100.0 0.510 0.510 0.000 5 0 no 0.000 0 0
1 75 MET QG 25 no 100.0 74.5 2.059 2.762 0.704 16 2 yes 0.776 0 20
1 78 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_