Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598838 | 2myf RC | 25449 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 13.1
_Stereo_assign_list.Deassign_count 69
_Stereo_assign_list.Deassign_percentage 82.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 388.805
_Stereo_assign_list.Total_e_high_states 608.778
_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 HIS QB 68 no 85.0 96.2 0.480 0.499 0.019 4 0 no 0.242 0 0
1 4 MET QB 83 no 80.0 20.5 0.448 2.182 1.734 1 0 yes 2.989 5 8
1 4 MET QG 82 no 45.0 70.1 0.240 0.343 0.102 1 0 no 0.942 0 2
1 5 SER QB 81 no 35.0 3.0 0.036 1.184 1.148 1 0 yes 2.905 10 13
1 6 ASP QB 76 no 80.0 95.7 0.502 0.525 0.022 2 0 no 0.457 0 0
1 7 ASN QD 21 no 60.0 1.1 0.755 66.722 65.967 13 5 yes 7.859 131 155
1 11 ASP QB 18 no 60.0 4.9 0.028 0.563 0.535 14 5 yes 1.561 20 34
1 12 ILE QG 25 no 100.0 80.6 1.807 2.241 0.434 12 2 no 0.516 0 1
1 13 LEU QB 46 no 80.0 27.8 0.689 2.476 1.787 9 3 yes 1.700 40 44
1 13 LEU QD 4 no 100.0 52.5 20.695 39.444 18.749 31 8 yes 3.236 131 194
1 15 VAL QG 8 no 100.0 54.1 10.567 19.533 8.965 23 6 yes 1.934 65 140
1 17 GLY QA 43 yes 100.0 30.3 1.813 5.992 4.179 9 0 yes 2.267 24 61
1 19 ASP QB 15 no 95.0 23.2 0.947 4.088 3.141 14 0 yes 1.831 27 49
1 20 GLU QG 31 no 70.0 4.8 0.094 1.977 1.883 11 0 yes 1.639 19 19
1 23 ASP QB 50 no 100.0 86.9 1.847 2.127 0.280 8 1 yes 1.075 1 8
1 24 GLU QB 38 no 90.0 15.1 0.327 2.171 1.844 10 1 yes 1.323 12 36
1 24 GLU QG 19 no 95.0 32.7 1.118 3.422 2.304 13 0 yes 1.402 24 37
1 26 SER QB 12 no 100.0 51.9 2.304 4.441 2.136 16 2 yes 1.361 24 55
1 27 LEU QB 13 no 100.0 43.2 3.563 8.239 4.676 15 3 yes 1.541 49 82
1 27 LEU QD 9 no 100.0 75.1 16.589 22.086 5.497 21 6 yes 1.614 53 97
1 28 TYR QB 30 no 95.0 15.8 1.099 6.948 5.849 11 0 yes 2.133 39 76
1 29 ASP QB 53 no 100.0 16.9 0.270 1.594 1.324 7 0 yes 1.248 16 24
1 31 PHE QB 26 no 100.0 84.2 3.456 4.104 0.648 12 4 yes 1.263 19 46
1 32 SER QB 62 no 95.0 81.3 2.414 2.970 0.556 6 2 yes 1.467 4 7
1 33 SER QB 64 no 100.0 89.2 1.979 2.218 0.239 5 0 no 0.426 0 0
1 34 PHE QB 55 yes 100.0 32.7 0.861 2.636 1.775 7 1 yes 1.440 8 39
1 35 GLY QA 28 yes 100.0 39.8 2.841 7.137 4.296 12 6 yes 1.678 31 60
1 37 ILE QG 11 no 100.0 52.4 2.750 5.251 2.501 17 3 yes 1.526 21 21
1 38 ARG QB 35 no 100.0 14.3 0.919 6.419 5.499 11 5 yes 1.716 50 72
1 39 ASN QB 27 no 100.0 86.3 4.230 4.901 0.670 12 6 yes 0.832 0 17
1 39 ASN QD 74 no 95.0 61.8 0.188 0.305 0.117 3 2 yes 1.337 20 20
1 41 GLU QB 37 no 70.0 1.3 0.053 4.105 4.052 10 0 yes 1.854 27 48
1 41 GLU QG 34 yes 90.0 13.8 0.647 4.703 4.056 11 4 yes 1.860 50 111
1 43 PRO QB 75 no 80.0 81.0 0.196 0.242 0.046 2 0 no 0.389 0 0
1 43 PRO QD 14 yes 100.0 8.3 0.614 7.391 6.777 15 4 yes 2.097 37 80
1 44 LEU QB 17 no 100.0 65.0 5.464 8.408 2.944 14 5 yes 1.359 55 84
1 44 LEU QD 3 no 100.0 44.0 12.551 28.529 15.978 32 8 yes 2.453 104 168
1 45 ASN QB 29 no 90.0 19.6 0.995 5.078 4.083 11 0 yes 2.044 27 47
1 45 ASN QD 67 no 100.0 84.5 0.126 0.149 0.023 4 0 no 0.262 0 0
1 46 MET QG 59 no 100.0 9.3 0.244 2.616 2.372 6 0 yes 1.713 24 30
1 49 LYS QB 71 no 95.0 89.8 0.780 0.869 0.089 4 2 no 0.415 0 0
1 51 ASN QB 24 no 100.0 74.1 2.557 3.453 0.896 12 2 yes 1.975 32 53
1 51 ASN QD 32 no 45.0 2.9 0.142 4.843 4.701 11 1 yes 2.330 49 49
1 52 ARG QB 70 no 100.0 93.7 1.377 1.470 0.093 4 1 no 0.348 0 0
1 52 ARG QD 61 no 100.0 85.6 0.767 0.897 0.129 6 1 no 0.395 0 0
1 52 ARG QG 36 no 100.0 53.9 4.490 8.323 3.834 10 0 yes 2.095 20 20
1 53 GLY QA 79 no 100.0 98.7 0.900 0.911 0.011 2 1 yes 0.746 0 16
1 54 PHE QB 65 no 100.0 31.0 0.615 1.981 1.367 5 1 yes 1.667 13 14
1 56 PHE QB 73 no 70.0 7.3 0.211 2.885 2.674 3 0 yes 2.243 20 20
1 57 VAL QG 1 no 100.0 41.3 10.335 25.025 14.690 44 12 yes 2.559 86 179
1 58 GLU QB 40 no 100.0 45.0 2.575 5.717 3.142 10 6 yes 1.763 22 39
1 58 GLU QG 10 yes 75.0 4.8 0.143 2.992 2.849 18 3 yes 1.617 19 52
1 59 TYR QB 23 no 60.0 7.1 0.693 9.711 9.019 12 0 yes 2.375 72 84
1 60 VAL QG 5 no 100.0 75.3 19.737 26.210 6.473 30 6 yes 1.589 25 129
1 61 GLU QB 49 yes 95.0 25.2 0.747 2.965 2.218 8 1 yes 1.231 11 42
1 61 GLU QG 20 no 100.0 39.7 1.781 4.488 2.707 13 3 yes 2.673 31 45
1 62 VAL QG 7 no 100.0 84.6 13.826 16.347 2.521 24 5 yes 1.271 6 49
1 63 ASP QB 54 no 100.0 4.0 0.094 2.379 2.284 7 1 yes 1.575 20 20
1 64 ASP QB 47 no 75.0 20.7 1.374 6.641 5.267 9 4 yes 2.423 23 50
1 67 HIS QB 42 no 100.0 34.7 0.404 1.162 0.758 9 0 yes 0.994 0 17
1 69 LEU QB 33 yes 100.0 48.6 1.923 3.958 2.035 11 3 yes 1.933 80 82
1 69 LEU QD 6 no 100.0 39.7 7.096 17.852 10.756 28 9 yes 2.821 88 138
1 70 TYR QB 66 no 55.0 7.9 0.073 0.927 0.854 4 0 yes 1.071 13 19
1 71 ASN QB 63 no 100.0 32.7 0.399 1.220 0.820 5 0 yes 1.018 1 19
1 71 ASN QD 72 no 100.0 97.2 0.440 0.453 0.012 3 0 no 0.186 0 0
1 73 ASN QD 80 no 85.0 9.4 0.050 0.529 0.479 1 0 yes 1.669 4 7
1 74 ASN QB 84 no 65.0 94.7 1.105 1.167 0.062 1 1 no 0.427 0 0
1 74 ASN QD 69 no 100.0 88.3 0.554 0.627 0.073 4 1 no 0.427 0 0
1 75 PHE QB 48 no 100.0 44.1 1.218 2.764 1.546 8 1 yes 1.194 15 24
1 76 GLU QB 41 no 100.0 66.9 2.904 4.341 1.437 9 0 yes 1.425 11 17
1 76 GLU QG 16 no 55.0 8.6 1.799 20.949 19.150 14 1 yes 5.739 29 33
1 77 LEU QB 39 no 90.0 37.8 1.752 4.635 2.883 10 2 yes 1.388 27 45
1 77 LEU QD 51 no 50.0 35.7 2.337 6.549 4.211 8 5 yes 1.953 45 66
1 78 ASN QB 44 no 65.0 55.6 0.916 1.649 0.732 9 2 no 0.724 0 2
1 78 ASN QD 45 yes 100.0 59.6 0.480 0.805 0.325 9 3 no 0.625 0 7
1 79 GLY QA 78 yes 75.0 93.0 0.693 0.745 0.052 2 1 yes 1.925 13 13
1 80 LYS QB 58 yes 80.0 65.1 2.155 3.311 1.157 6 0 yes 1.698 5 30
1 81 ARG QB 57 no 80.0 19.5 0.126 0.650 0.523 6 0 yes 1.039 1 14
1 83 HIS QB 52 no 30.0 0.3 0.006 2.091 2.085 7 0 yes 1.364 19 39
1 84 VAL QG 2 no 100.0 73.7 20.290 27.525 7.235 35 6 yes 1.761 51 131
1 85 ASN QB 22 no 70.0 1.7 1.130 65.408 64.278 13 7 yes 6.488 95 121
1 85 ASN QD 77 no 50.0 17.1 1.633 9.541 7.909 2 1 yes 5.869 15 17
1 86 TYR QB 60 no 35.0 9.4 0.454 4.820 4.366 6 1 yes 2.115 46 66
1 88 LYS QB 56 no 90.0 13.8 0.143 1.037 0.894 6 0 yes 1.243 3 16
stop_
save_