Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615670 | 5lxl RC | 34047 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lxl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 25.6
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 26.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.438
_Stereo_assign_list.Total_e_high_states 122.673
_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 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 ILE QG 59 no 90.0 73.5 1.456 1.981 0.526 7 1 yes 1.219 2 2
1 4 ASP QB 32 no 50.0 33.4 0.049 0.146 0.097 14 8 no 0.929 0 3
1 5 TYR QB 21 yes 100.0 72.5 5.619 7.749 2.130 16 3 yes 1.009 1 2
1 7 GLY QA 39 no 45.0 58.3 0.000 0.000 0.000 11 1 no 0.036 0 0
1 8 LEU QB 9 yes 100.0 99.8 0.520 0.521 0.001 22 13 no 0.061 0 0
1 8 LEU QD 3 yes 95.0 97.2 1.500 1.543 0.043 30 18 no 0.537 0 1
1 9 ARG QB 26 no 10.0 100.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 9 ARG QG 37 yes 75.0 69.8 0.316 0.453 0.137 12 6 yes 1.011 1 3
1 11 ILE QG 49 no 80.0 87.0 2.000 2.299 0.299 9 1 yes 1.064 1 4
1 12 PHE QB 43 no 95.0 83.4 0.099 0.118 0.020 10 1 no 0.272 0 0
1 13 GLY QA 41 no 15.0 0.1 0.000 0.000 0.000 11 5 no 0.051 0 0
1 14 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 15 LYS QB 17 no 100.0 99.8 0.609 0.610 0.001 18 8 no 0.062 0 0
1 15 LYS QE 70 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LEU QB 6 no 85.0 8.5 0.024 0.280 0.256 24 13 no 0.614 0 2
1 16 LEU QD 4 yes 85.0 86.3 3.257 3.774 0.518 27 9 yes 1.710 6 12
1 17 PRO QB 62 no 100.0 100.0 1.714 1.714 0.000 7 3 no 0.186 0 0
1 17 PRO QD 35 no 85.0 83.9 0.155 0.185 0.030 13 9 no 0.272 0 0
1 17 PRO QG 20 yes 100.0 99.9 1.600 1.602 0.002 17 11 no 0.112 0 0
1 18 GLU QB 22 yes 85.0 99.8 2.863 2.868 0.005 16 7 no 0.123 0 0
1 18 GLU QG 38 no 75.0 66.7 2.287 3.428 1.142 12 7 yes 1.731 7 14
1 19 SER QB 58 no 70.0 22.1 0.213 0.964 0.751 7 0 yes 1.662 5 9
1 20 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ILE QG 10 yes 95.0 82.8 1.936 2.339 0.403 21 6 yes 1.067 1 7
1 22 PHE QB 45 yes 100.0 99.8 2.388 2.394 0.005 10 2 no 0.164 0 0
1 23 PHE QB 48 no 100.0 69.1 0.014 0.020 0.006 9 1 no 0.272 0 0
1 26 VAL QG 44 no 85.0 83.4 6.085 7.293 1.208 10 2 yes 1.288 4 6
1 29 HIS QB 40 no 95.0 38.2 0.129 0.338 0.209 11 2 no 0.572 0 2
1 30 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.005 0 0
1 30 LYS QD 14 yes 100.0 61.5 1.970 3.203 1.232 21 15 yes 2.690 6 6
1 30 LYS QE 46 no 30.0 99.3 0.062 0.063 0.000 10 8 no 0.054 0 0
1 30 LYS QG 7 no 100.0 98.7 1.646 1.668 0.022 22 12 no 0.297 0 0
1 31 TYR QB 16 no 95.0 50.5 0.555 1.098 0.543 18 8 yes 1.267 2 2
1 32 VAL QG 1 no 70.0 57.4 8.556 14.896 6.341 39 16 yes 2.808 50 69
1 33 PRO QB 53 no 60.0 11.1 0.458 4.112 3.654 9 5 no 0.553 0 1
1 33 PRO QD 28 yes 100.0 100.0 0.696 0.696 0.000 15 9 no 0.004 0 0
1 33 PRO QG 34 no 100.0 99.7 1.520 1.524 0.004 13 9 no 0.104 0 0
1 34 SER QB 52 yes 100.0 96.8 2.405 2.484 0.079 9 3 no 0.248 0 0
1 35 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QB 24 yes 85.0 77.0 0.860 1.116 0.257 16 9 no 0.862 0 2
1 38 LEU QD 2 no 65.0 38.0 0.553 1.455 0.902 34 12 no 0.407 0 0
1 39 ARG QB 31 yes 85.0 58.0 0.294 0.507 0.213 14 7 yes 1.243 3 3
1 40 ARG QG 66 no 100.0 11.4 0.000 0.000 0.000 6 1 no 0.027 0 0
1 41 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 42 LEU QB 15 no 40.0 49.8 0.460 0.924 0.464 19 9 yes 1.252 2 12
1 42 LEU QD 13 no 95.0 94.6 3.015 3.185 0.170 21 12 no 0.986 0 3
1 44 LEU QB 25 no 15.0 11.6 0.046 0.397 0.351 16 12 no 0.357 0 0
1 44 LEU QD 8 no 80.0 80.6 4.268 5.294 1.026 22 13 yes 2.167 5 11
1 45 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 51 no 30.0 9.9 0.002 0.021 0.019 9 3 no 0.219 0 0
1 48 HIS QB 73 no 75.0 96.3 1.570 1.629 0.059 5 0 no 0.865 0 2
1 50 ASN QD 67 no 100.0 87.7 3.934 4.487 0.554 6 2 no 0.225 0 0
1 51 ARG QD 60 no 65.0 61.7 0.129 0.209 0.080 7 2 no 0.572 0 2
1 52 LYS QB 27 no 10.0 87.5 0.010 0.011 0.001 15 8 no 0.123 0 0
1 52 LYS QE 69 no 100.0 100.0 0.001 0.001 0.000 6 4 no 0.123 0 0
1 53 VAL QG 12 no 100.0 97.4 10.940 11.235 0.295 21 9 no 0.326 0 0
1 54 TRP QB 19 no 40.0 86.2 0.182 0.211 0.029 17 3 yes 1.116 1 4
1 55 LYS QB 23 no 100.0 98.4 1.639 1.665 0.026 16 8 no 0.177 0 0
1 55 LYS QE 72 no 100.0 100.0 0.001 0.001 0.000 6 5 no 0.118 0 0
1 55 LYS QG 11 yes 90.0 92.3 4.161 4.506 0.345 21 9 yes 1.244 2 2
1 56 LYS QB 18 no 75.0 46.5 0.364 0.783 0.419 18 9 yes 1.072 5 8
1 56 LYS QE 57 yes 85.0 93.0 0.476 0.512 0.036 8 5 no 0.022 0 0
1 58 VAL QG 5 yes 85.0 75.6 2.418 3.200 0.782 25 9 yes 1.258 2 9
1 59 GLU QG 30 no 15.0 14.6 0.000 0.001 0.001 14 6 no 0.001 0 0
1 61 TYR QB 36 no 50.0 99.2 0.283 0.285 0.002 12 2 no 0.056 0 0
1 62 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 63 LYS QB 50 no 70.0 36.5 0.008 0.022 0.014 9 2 no 0.250 0 0
1 63 LYS QE 63 yes 90.0 87.3 2.575 2.952 0.376 7 4 yes 1.674 1 2
1 63 LYS QG 33 no 70.0 97.6 0.063 0.064 0.002 13 8 no 0.578 0 2
1 65 ILE QG 29 no 90.0 94.4 0.032 0.034 0.002 14 3 no 0.288 0 0
1 73 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 73 PRO QD 71 no 100.0 95.8 0.252 0.263 0.011 6 5 no 0.134 0 0
1 73 PRO QG 64 yes 100.0 96.9 0.341 0.352 0.011 7 6 no 0.134 0 0
1 74 LEU QD 61 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.007 0 0
1 76 LEU QB 74 yes 85.0 54.9 1.347 2.455 1.108 5 4 yes 1.193 1 1
1 76 LEU QD 82 no 15.0 88.7 0.000 0.000 0.000 2 2 no 0.007 0 0
1 78 LYS QB 77 no 15.0 1.4 0.000 0.000 0.000 4 1 no 0.051 0 0
1 78 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 79 LEU QD 80 no 25.0 16.1 0.012 0.073 0.061 2 1 no 0.000 0 0
1 80 GLU QB 42 no 55.0 19.7 0.266 1.350 1.084 11 6 yes 1.936 12 14
1 80 GLU QG 75 yes 100.0 93.3 1.034 1.108 0.074 5 5 no 0.021 0 0
stop_
save_