Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604349 | 5b81 RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5b81
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.6
_Stereo_assign_list.Deassign_count 75
_Stereo_assign_list.Deassign_percentage 90.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 412.945
_Stereo_assign_list.Total_e_high_states 829.382
_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 1 DG Q2' 42 no 100.0 24.1 2.309 9.564 7.255 2 0 yes 2.855 24 40
1 1 DG Q5' 83 no 100.0 57.2 3.505 6.127 2.621 1 0 yes 2.179 20 20
1 2 DC Q2' 6 no 100.0 26.7 4.788 17.960 13.172 5 1 yes 2.783 54 99
1 2 DC Q4 41 no 100.0 92.9 7.494 8.069 0.575 2 0 yes 1.086 3 14
1 2 DC Q5' 59 no 90.0 18.1 2.048 11.342 9.294 2 1 yes 2.424 40 40
1 3 DG Q2' 14 no 100.0 56.7 11.569 20.390 8.821 4 1 yes 2.783 36 76
1 3 DG Q2 82 no 100.0 99.7 2.650 2.660 0.009 1 0 no 0.247 0 0
1 3 DG Q5' 58 no 100.0 25.4 3.213 12.654 9.441 2 1 yes 2.356 40 40
1 4 DC Q2' 40 no 100.0 78.3 3.575 4.566 0.991 2 0 yes 0.961 0 36
1 4 DC Q4 39 no 100.0 94.9 7.456 7.860 0.404 2 0 yes 0.816 0 14
1 4 DC Q5' 81 no 100.0 27.2 1.984 7.298 5.315 1 0 yes 2.495 20 20
1 5 DA Q2' 5 no 100.0 56.8 13.887 24.460 10.573 5 1 yes 2.458 60 80
1 5 DA Q5' 57 no 70.0 6.6 0.613 9.254 8.641 2 1 yes 2.281 40 40
1 5 DA Q6 38 no 100.0 94.6 6.417 6.785 0.367 2 0 yes 0.896 0 13
1 6 DT Q2' 17 no 100.0 74.1 4.437 5.991 1.554 3 0 yes 1.269 20 20
1 6 DT Q5' 80 no 100.0 78.9 2.944 3.732 0.788 1 0 yes 1.427 7 16
1 7 DG Q2' 4 no 100.0 46.3 9.749 21.057 11.309 5 1 yes 2.697 61 90
1 7 DG Q5' 56 no 100.0 41.9 9.266 22.094 12.829 2 1 yes 2.761 40 40
1 8 DC Q2' 37 no 100.0 62.9 3.440 5.465 2.026 2 0 yes 1.272 14 40
1 8 DC Q4 79 no 100.0 89.5 4.431 4.951 0.520 1 0 yes 1.043 1 19
1 8 DC Q5' 78 no 100.0 39.3 3.497 8.903 5.406 1 0 yes 2.521 20 20
1 9 DG Q2' 16 no 100.0 38.9 3.344 8.595 5.251 3 0 yes 2.107 35 54
1 9 DG Q5' 77 no 100.0 45.9 4.869 10.602 5.733 1 0 yes 2.819 20 20
1 10 DC Q2' 13 no 100.0 60.3 11.433 18.962 7.529 4 1 yes 2.630 40 58
1 10 DC Q4 76 yes 100.0 88.1 4.846 5.501 0.655 1 0 yes 1.489 2 19
1 10 DC Q5' 55 no 90.0 18.3 1.977 10.811 8.834 2 1 yes 2.518 40 40
1 11 DT Q2' 3 no 100.0 50.6 10.861 21.483 10.622 5 1 yes 2.571 55 77
1 11 DT Q5' 54 no 100.0 36.1 3.333 9.238 5.904 2 1 yes 2.279 33 38
1 12 DA Q2' 12 no 100.0 59.9 12.436 20.767 8.332 4 1 yes 2.453 48 78
1 12 DA Q5' 53 no 100.0 41.9 7.336 17.516 10.180 2 1 yes 2.449 40 40
1 12 DA Q6 36 no 100.0 96.1 6.216 6.471 0.254 2 0 no 0.782 0 7
1 13 DC Q2' 2 no 100.0 55.1 12.244 22.225 9.981 5 1 yes 2.374 60 84
1 13 DC Q4 35 no 100.0 97.9 5.640 5.758 0.119 2 0 no 0.559 0 2
1 13 DC Q5' 52 no 95.0 28.6 2.652 9.274 6.622 2 1 yes 2.194 39 40
1 14 DG Q2' 20 no 100.0 59.9 7.603 12.686 5.084 3 1 yes 1.914 41 60
1 14 DG Q2 75 yes 100.0 99.3 0.994 1.001 0.007 1 0 no 0.250 0 0
1 14 DG Q5' 51 no 100.0 30.0 3.400 11.315 7.916 2 1 yes 2.672 40 40
1 15 DC Q2' 11 no 100.0 43.8 8.255 18.842 10.588 4 1 yes 2.555 60 74
1 15 DC Q4 34 no 100.0 91.8 7.781 8.474 0.693 2 0 yes 1.129 4 17
1 15 DC Q5' 50 no 100.0 26.0 3.078 11.829 8.751 2 1 yes 2.329 40 40
1 16 DG Q2' 33 no 100.0 52.2 3.475 6.652 3.177 2 0 yes 1.863 30 40
1 16 DG Q5' 74 no 100.0 38.1 3.167 8.319 5.151 1 0 yes 2.728 20 20
2 1 DC Q2' 32 no 100.0 57.8 2.826 4.892 2.065 2 0 yes 1.324 22 38
2 1 DC Q5' 73 no 95.0 39.0 2.262 5.802 3.540 1 0 yes 2.473 20 20
2 2 DG Q2' 15 no 100.0 38.3 1.848 4.820 2.971 3 0 yes 1.236 41 52
2 2 DG Q2 72 no 100.0 99.4 3.069 3.089 0.020 1 0 no 0.425 0 0
2 2 DG Q5' 71 no 100.0 43.9 2.619 5.965 3.346 1 0 yes 2.248 20 20
2 3 DC Q2' 31 no 100.0 58.4 2.521 4.318 1.797 2 0 yes 1.273 20 34
2 3 DC Q4 30 no 100.0 91.6 7.768 8.481 0.713 2 0 yes 1.076 1 20
2 3 DC Q5' 70 no 100.0 54.9 3.865 7.039 3.174 1 0 yes 2.304 20 20
2 4 DG Q2' 10 no 100.0 48.9 9.243 18.883 9.640 4 1 yes 2.202 60 66
2 4 DG Q2 69 no 100.0 99.4 2.397 2.411 0.014 1 0 no 0.244 0 0
2 4 DG Q5' 49 no 100.0 29.5 2.949 10.007 7.059 2 1 yes 2.043 40 40
2 5 DT Q2' 1 no 100.0 56.4 12.285 21.773 9.488 5 1 yes 2.105 42 79
2 5 DT Q5' 48 yes 100.0 91.0 6.050 6.647 0.597 2 1 yes 1.105 2 14
2 6 DA Q2' 29 no 100.0 48.0 3.588 7.479 3.892 2 0 yes 2.018 20 40
2 6 DA Q5' 68 no 100.0 44.2 2.441 5.522 3.081 1 0 yes 2.162 20 20
2 6 DA Q6 28 no 100.0 94.1 7.509 7.981 0.473 2 0 yes 1.016 1 14
2 7 DC Q2' 27 no 100.0 56.4 2.562 4.544 1.982 2 0 yes 1.310 20 38
2 7 DC Q5' 67 no 100.0 57.9 3.714 6.416 2.701 1 0 yes 2.308 18 20
2 8 DG Q2' 19 no 100.0 53.2 8.597 16.171 7.574 3 1 yes 2.684 40 55
2 8 DG Q5' 47 no 80.0 14.9 1.636 11.016 9.380 2 1 yes 2.457 40 40
2 9 DC Q2' 9 no 100.0 40.1 7.638 19.042 11.404 4 1 yes 2.593 60 70
2 9 DC Q4 66 no 55.0 4.1 0.319 7.782 7.463 1 0 yes 2.962 20 20
2 9 DC Q5' 46 no 85.0 18.6 1.969 10.602 8.632 2 1 yes 2.315 40 40
2 10 DG Q2' 18 no 100.0 55.3 7.721 13.959 6.238 3 1 yes 2.415 40 44
2 10 DG Q5' 45 no 100.0 28.2 4.031 14.296 10.265 2 1 yes 2.736 40 40
2 11 DA Q2' 26 no 100.0 66.5 3.530 5.305 1.775 2 0 yes 1.201 21 39
2 11 DA Q5' 65 no 100.0 68.3 5.055 7.405 2.350 1 0 yes 2.141 19 20
2 11 DA Q6 25 no 100.0 92.2 7.537 8.177 0.640 2 0 yes 1.150 4 18
2 12 DT Q2' 8 no 100.0 46.9 8.738 18.635 9.897 4 1 yes 2.418 59 78
2 12 DT Q5' 44 no 100.0 33.6 3.231 9.630 6.399 2 1 yes 2.232 36 40
2 13 DG Q2' 7 no 100.0 40.8 7.660 18.792 11.132 4 1 yes 2.656 61 69
2 13 DG Q2 64 no 100.0 99.6 2.681 2.691 0.010 1 0 no 0.237 0 0
2 13 DG Q5' 43 no 100.0 34.2 5.583 16.331 10.748 2 1 yes 2.625 40 40
2 14 DC Q2' 24 no 100.0 62.6 3.244 5.178 1.934 2 0 yes 1.411 21 38
2 14 DC Q4 23 no 100.0 95.0 6.966 7.334 0.368 2 0 yes 0.844 0 11
2 14 DC Q5' 63 no 100.0 39.8 2.797 7.027 4.230 1 0 yes 2.451 20 20
2 15 DG Q2' 22 no 100.0 61.1 2.592 4.241 1.649 2 0 yes 1.255 20 31
2 15 DG Q2 62 no 100.0 99.2 2.888 2.912 0.024 1 0 no 0.384 0 0
2 15 DG Q5' 61 no 100.0 44.4 2.898 6.525 3.626 1 0 yes 2.250 20 20
2 16 DC Q2' 21 no 100.0 45.0 2.741 6.090 3.349 2 0 yes 1.867 32 40
2 16 DC Q5' 60 no 100.0 39.9 2.661 6.671 4.010 1 0 yes 2.453 20 20
stop_
save_