Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
543116 | 2lsy RC | 18455 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 16.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 85.259
_Stereo_assign_list.Total_e_high_states 447.735
_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 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 113 no 50.0 37.7 0.040 0.105 0.065 1 1 no 0.791 0 1
1 7 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.077 0 0
1 8 GLU QB 65 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.463 0 0
1 8 GLU QG 89 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.467 0 0
1 9 PHE QB 25 no 100.0 74.4 1.856 2.493 0.637 13 3 yes 0.813 0 21
1 9 PHE QD 52 no 80.0 80.8 14.370 17.776 3.406 8 3 yes 2.723 22 35
1 10 ASN QB 54 no 100.0 92.6 2.437 2.633 0.196 7 2 no 0.530 0 3
1 11 ASP QB 64 no 100.0 0.0 0.000 0.205 0.205 6 0 yes 1.015 1 7
1 12 VAL QG 7 no 50.0 6.1 0.105 1.733 1.628 21 6 yes 1.143 1 6
1 13 LYS QB 47 no 95.0 84.2 4.670 5.547 0.877 8 1 no 0.919 0 1
1 13 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 13 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 15 LEU QB 51 no 100.0 92.9 4.785 5.148 0.363 8 2 no 0.534 0 5
1 16 LEU QD 71 no 100.0 0.0 0.000 0.077 0.077 6 4 no 0.560 0 1
1 17 ARG QB 18 no 100.0 30.4 3.176 10.443 7.267 15 10 no 0.232 0 0
1 17 ARG QD 14 no 100.0 92.4 4.124 4.463 0.339 16 9 no 0.280 0 0
1 17 ARG QG 34 no 100.0 91.5 2.613 2.856 0.243 11 3 yes 0.663 0 10
1 18 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 MET QG 63 no 100.0 0.0 0.000 0.137 0.137 6 0 no 0.543 0 1
1 28 GLU QB 39 no 100.0 97.7 0.920 0.941 0.021 9 1 no 0.372 0 0
1 28 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 31 no 95.0 86.0 0.791 0.919 0.128 12 6 no 0.508 0 1
1 32 LEU QD 30 no 100.0 98.9 7.977 8.064 0.087 12 5 no 0.956 0 2
1 33 GLN QE 106 no 100.0 0.0 0.000 0.030 0.030 2 0 no 0.517 0 1
1 33 GLN QG 73 no 90.0 95.8 1.458 1.521 0.063 5 0 no 0.359 0 0
1 34 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0
1 35 VAL QG 2 no 100.0 99.6 24.927 25.025 0.098 32 8 no 0.515 0 1
1 36 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 36 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 37 TYR QD 29 yes 100.0 97.4 39.649 40.722 1.074 12 4 yes 1.128 7 28
1 37 TYR QE 74 yes 100.0 100.0 17.286 17.286 0.000 5 3 no 0.000 0 0
1 38 CYS QB 17 no 70.0 19.0 0.045 0.235 0.190 15 7 no 0.626 0 4
1 40 ASP QB 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 41 LEU QD 50 no 0.0 0.0 0.000 0.119 0.119 8 2 no 0.539 0 3
1 42 ILE QG 9 no 100.0 72.2 11.758 16.283 4.525 18 4 yes 3.513 11 11
1 43 GLU QB 93 no 100.0 100.0 0.675 0.675 0.000 3 0 no 0.000 0 0
1 43 GLU QG 44 no 100.0 93.6 2.186 2.335 0.149 8 0 no 0.617 0 3
1 44 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 85 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.375 0 0
1 45 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 62 no 100.0 0.0 0.000 0.046 0.046 6 0 no 0.356 0 0
1 46 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 35 no 100.0 98.8 0.846 0.856 0.010 11 4 no 0.322 0 0
1 47 LEU QD 5 no 100.0 94.6 27.581 29.164 1.583 26 12 yes 1.551 7 34
1 48 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QG 61 no 100.0 0.0 0.000 0.051 0.051 6 0 no 0.394 0 0
1 49 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 49 LYS QD 112 no 25.0 98.0 0.084 0.086 0.002 1 1 no 0.000 0 0
1 49 LYS QE 55 no 95.0 37.1 0.756 2.036 1.280 7 4 yes 1.059 2 11
1 50 LEU QB 6 no 100.0 92.8 2.480 2.672 0.192 22 12 no 0.539 0 3
1 50 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 LEU QD 4 no 100.0 95.7 18.901 19.751 0.850 26 4 yes 0.985 0 20
1 53 VAL QG 3 no 100.0 52.3 25.109 47.970 22.861 28 9 no 0.660 0 4
1 54 ILE QG 20 no 100.0 98.1 0.853 0.869 0.016 14 3 no 0.324 0 0
1 55 LYS QB 38 no 100.0 97.1 0.798 0.822 0.024 9 0 no 0.422 0 0
1 55 LYS QG 37 no 95.0 76.3 0.887 1.163 0.276 10 0 no 0.997 0 7
1 56 TYR QB 60 no 100.0 0.0 0.000 0.162 0.162 6 0 no 0.862 0 4
1 56 TYR QD 67 yes 100.0 89.5 4.725 5.281 0.556 6 1 yes 0.944 0 20
1 56 TYR QE 53 yes 100.0 99.9 28.337 28.356 0.019 8 5 no 0.285 0 0
1 57 MET QB 11 no 95.0 58.6 2.143 3.654 1.511 17 1 yes 1.499 10 22
1 58 LYS QE 100 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.555 0 1
1 59 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QB 10 no 100.0 92.9 4.993 5.376 0.383 18 6 yes 0.659 0 19
1 60 LEU QD 1 no 100.0 79.3 16.504 20.804 4.301 43 19 no 0.628 0 8
1 61 MET QB 16 no 100.0 97.0 1.972 2.032 0.060 15 3 no 0.681 0 1
1 61 MET QG 28 no 100.0 0.0 0.000 0.146 0.146 12 2 no 0.590 0 6
1 62 GLN QB 99 no 100.0 100.0 1.201 1.201 0.000 2 0 no 0.000 0 0
1 62 GLN QE 46 no 100.0 100.0 0.890 0.890 0.000 8 1 no 0.000 0 0
1 63 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 59 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.146 0 0
1 66 GLU QB 80 no 100.0 0.0 0.000 0.051 0.051 4 0 no 0.355 0 0
1 66 GLU QG 97 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.473 0 0
1 68 VAL QG 8 no 100.0 0.0 0.000 0.006 0.006 18 4 no 0.291 0 0
1 71 MET QG 36 no 100.0 0.0 0.000 0.163 0.163 10 0 no 0.524 0 4
1 73 PHE QB 49 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.141 0 0
1 73 PHE QD 40 no 100.0 99.8 18.752 18.785 0.034 9 2 no 0.365 0 0
1 74 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 58 no 100.0 0.0 0.000 0.095 0.095 6 0 no 0.485 0 0
1 75 PHE QD 72 yes 100.0 99.9 20.286 20.304 0.018 5 0 no 0.427 0 0
1 76 ILE QG 27 no 100.0 100.0 1.093 1.093 0.000 12 2 no 0.000 0 0
1 77 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QD 57 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.097 0 0
1 78 ASP QB 43 no 100.0 97.4 1.497 1.537 0.041 8 0 no 0.291 0 0
1 79 ASN QB 26 no 100.0 99.4 0.877 0.882 0.005 13 4 no 0.217 0 0
1 79 ASN QD 78 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.240 0 0
1 80 VAL QG 21 no 100.0 0.0 0.000 0.016 0.016 14 4 no 0.257 0 0
1 81 GLN QB 15 no 100.0 97.8 5.722 5.849 0.127 15 0 no 0.492 0 0
1 81 GLN QE 77 no 0.0 0.0 0.000 0.418 0.418 4 0 yes 1.073 2 12
1 81 GLN QG 56 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.153 0 0
1 82 VAL QG 69 no 100.0 0.0 0.000 0.374 0.374 6 2 no 0.414 0 0
1 83 VAL QG 19 no 0.0 0.0 0.000 0.008 0.008 14 2 no 0.239 0 0
1 84 LEU QB 12 no 100.0 97.2 2.597 2.673 0.076 16 3 no 0.658 0 1
1 84 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 85 GLN QB 22 no 100.0 92.2 3.915 4.247 0.331 14 5 yes 0.831 0 13
1 85 GLN QE 68 no 100.0 0.0 0.000 0.262 0.262 6 2 no 0.584 0 10
1 85 GLN QG 24 no 100.0 92.3 7.889 8.551 0.662 13 3 yes 0.776 0 25
1 86 GLN QB 32 no 100.0 100.0 0.354 0.354 0.000 11 2 no 0.051 0 0
1 86 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 86 GLN QG 23 no 100.0 96.5 3.291 3.409 0.118 13 3 no 0.425 0 0
1 88 TYR QB 41 no 55.0 17.5 0.031 0.177 0.146 9 3 no 0.000 0 0
1 88 TYR QD 33 no 55.0 19.9 3.050 15.309 12.259 11 3 yes 3.311 57 78
1 88 TYR QE 13 no 55.0 35.5 7.379 20.809 13.430 16 5 yes 3.180 95 124
1 89 GLY QA 111 no 100.0 96.3 0.695 0.721 0.027 1 0 no 0.566 0 1
1 90 SER QB 95 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.224 0 0
1 92 LEU QD 76 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.181 0 0
1 93 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 42 no 85.0 42.6 0.143 0.336 0.193 8 0 yes 1.093 2 2
stop_
save_