Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424597 | 2g0k RC | 6888 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g0k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 28.7
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 36.8
_Stereo_assign_list.Model_count 47
_Stereo_assign_list.Total_e_low_states 135.728
_Stereo_assign_list.Total_e_high_states 279.777
_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 12 PRO QB 26 yes 100.0 95.3 2.743 2.878 0.135 18 7 no 0.365 0 0
1 12 PRO QD 39 no 63.8 1.5 0.131 8.986 8.854 16 13 yes 1.840 80 129
1 12 PRO QG 28 no 100.0 93.9 3.412 3.633 0.221 18 12 no 0.665 0 18
1 16 VAL QG 14 no 53.2 10.3 0.470 4.571 4.101 20 4 yes 2.235 49 68
1 18 PRO QB 17 yes 100.0 69.1 2.553 3.694 1.141 20 10 no 0.318 0 0
1 18 PRO QD 38 no 100.0 77.6 1.709 2.203 0.494 16 10 no 0.222 0 0
1 18 PRO QG 27 yes 100.0 33.3 2.285 6.857 4.572 18 12 no 0.214 0 0
1 19 SER QB 73 no 68.1 30.3 0.751 2.477 1.726 6 0 yes 2.463 19 31
1 21 GLY QA 84 no 100.0 42.4 1.296 3.055 1.759 4 0 yes 2.301 31 45
1 22 LEU QD 3 yes 89.4 33.7 4.051 12.033 7.982 31 6 yes 2.687 87 163
1 23 SER QB 80 no 80.9 5.1 0.005 0.091 0.087 5 1 no 0.000 0 0
1 25 GLY QA 79 yes 100.0 86.9 1.512 1.740 0.228 5 1 no 0.624 0 1
1 27 VAL QG 43 no 85.1 62.5 2.428 3.886 1.458 14 1 yes 1.947 5 15
1 29 LYS QB 25 no 100.0 86.5 0.449 0.519 0.070 18 4 no 0.447 0 0
1 29 LYS QG 34 no 97.9 90.7 1.117 1.231 0.114 16 4 yes 1.484 1 5
1 30 VAL QG 19 no 51.1 9.8 0.584 5.985 5.401 19 1 yes 2.320 102 145
1 32 GLY QA 30 no 100.0 51.8 3.930 7.590 3.660 17 8 no 0.511 0 1
1 34 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QB 11 no 100.0 96.4 3.230 3.350 0.120 21 6 no 0.665 0 8
1 35 LEU QD 5 no 55.3 34.4 4.722 13.708 8.986 27 16 yes 3.061 133 161
1 36 GLN QB 59 no 100.0 100.0 0.194 0.194 0.000 9 0 no 0.000 0 0
1 36 GLN QE 83 no 0.0 0.0 0.000 9.567 9.567 4 0 yes 2.863 94 94
1 38 GLY QA 78 no 100.0 92.2 4.660 5.054 0.395 5 0 yes 0.917 0 35
1 42 ASP QB 51 no 72.3 83.4 1.297 1.555 0.259 12 3 no 0.924 0 14
1 43 VAL QG 1 yes 100.0 46.9 3.651 7.785 4.134 33 7 yes 2.415 34 58
1 44 GLY QA 55 no 100.0 86.9 0.221 0.254 0.033 10 2 no 0.352 0 0
1 45 GLN QB 18 yes 100.0 96.9 7.278 7.513 0.235 20 14 no 0.587 0 6
1 45 GLN QE 4 yes 100.0 56.3 4.046 7.186 3.140 27 16 yes 1.201 2 18
1 45 GLN QG 29 no 42.6 19.5 0.021 0.107 0.086 17 8 no 0.582 0 2
1 46 CYS QB 36 no 78.7 70.1 3.035 4.331 1.295 16 7 yes 1.653 6 13
1 49 VAL QG 6 no 72.3 47.9 5.265 10.980 5.715 25 5 yes 2.688 61 99
1 50 ASP QB 74 no 34.0 96.6 0.729 0.754 0.026 6 2 no 0.025 0 0
1 53 VAL QG 32 yes 80.9 51.3 1.765 3.438 1.673 16 3 yes 1.420 3 18
1 54 LEU QB 45 yes 87.2 70.4 1.259 1.788 0.529 14 7 no 0.809 0 9
1 54 LEU QD 12 yes 76.6 86.6 0.777 0.898 0.120 21 8 no 0.413 0 0
1 56 CYS QB 67 no 100.0 90.1 0.440 0.489 0.049 8 0 no 0.302 0 0
1 57 ASN QB 54 no 100.0 81.4 0.550 0.676 0.125 11 4 no 0.587 0 5
1 57 ASN QD 37 no 72.3 47.8 0.731 1.530 0.799 16 10 yes 1.387 3 15
1 58 PRO QB 70 no 100.0 99.9 0.091 0.091 0.000 7 5 no 0.011 0 0
1 58 PRO QD 13 no 97.9 26.9 0.108 0.403 0.295 21 10 no 0.195 0 0
1 58 PRO QG 52 yes 100.0 52.7 0.595 1.129 0.534 12 7 no 0.697 0 11
1 60 ASP QB 35 no 48.9 4.9 0.135 2.733 2.598 16 6 yes 2.029 33 70
1 62 SER QB 48 no 87.2 59.8 0.714 1.195 0.481 12 2 no 0.691 0 13
1 64 VAL QG 23 yes 100.0 95.2 2.466 2.591 0.125 18 0 no 0.507 0 1
1 67 ASP QB 58 no 100.0 100.0 0.016 0.016 0.000 9 0 no 0.000 0 0
1 69 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 70 GLY QA 53 no 100.0 68.2 0.637 0.934 0.297 11 0 no 0.881 0 21
1 73 SER QB 77 no 48.9 65.0 0.766 1.178 0.412 5 0 yes 1.159 1 36
1 76 LEU QB 46 yes 89.4 75.3 3.237 4.296 1.059 14 8 no 0.513 0 1
1 76 LEU QD 7 no 63.8 19.1 1.114 5.837 4.723 24 9 yes 1.593 55 112
1 78 VAL QG 9 no 44.7 7.0 0.583 8.294 7.711 23 7 yes 2.466 68 119
1 79 ARG QB 22 no 97.9 81.1 0.002 0.002 0.000 19 11 no 0.064 0 0
1 79 ARG QD 16 yes 97.9 77.0 5.850 7.595 1.745 20 9 yes 1.884 1 14
1 79 ARG QG 40 no 83.0 93.7 0.038 0.041 0.003 15 9 no 0.246 0 0
1 83 GLU QB 47 no 91.5 55.5 0.441 0.794 0.353 13 1 no 0.483 0 0
1 83 GLU QG 87 no 100.0 100.0 0.096 0.096 0.000 1 0 no 0.588 0 1
1 84 GLY QA 72 no 34.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 PHE QB 50 yes 97.9 98.9 0.781 0.789 0.009 12 3 yes 0.852 0 31
1 86 LEU QB 21 yes 100.0 100.0 2.496 2.496 0.000 19 4 no 0.031 0 0
1 86 LEU QD 20 yes 100.0 100.0 4.966 4.966 0.000 19 4 no 0.031 0 0
1 87 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASP QB 69 no 100.0 99.9 0.087 0.088 0.000 7 0 no 0.913 0 4
1 89 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 TRP QB 81 no 14.9 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 93 GLY QA 76 no 100.0 100.0 0.031 0.031 0.000 5 0 no 0.285 0 0
1 95 VAL QG 10 no 51.1 37.1 1.346 3.633 2.287 21 2 yes 1.541 70 137
1 96 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 97 CYS QB 64 no 10.6 68.9 0.006 0.009 0.003 8 0 no 0.273 0 0
1 102 CYS QB 44 no 87.2 98.3 0.090 0.091 0.002 14 5 no 0.084 0 0
1 103 GLN QB 24 yes 97.9 88.2 0.549 0.622 0.073 18 4 no 0.901 0 1
1 103 GLN QG 33 no 97.9 89.3 0.418 0.468 0.050 16 4 yes 1.103 1 3
1 104 VAL QG 8 yes 100.0 93.1 9.048 9.718 0.670 24 10 no 0.729 0 11
1 105 GLY QA 60 yes 87.2 41.0 0.406 0.989 0.583 9 3 no 0.306 0 0
1 106 LEU QB 15 no 87.2 9.4 0.306 3.253 2.947 20 8 no 0.860 0 6
1 106 LEU QD 2 yes 87.2 61.6 22.370 36.298 13.928 32 16 yes 3.106 236 356
1 107 SER QB 63 yes 80.9 71.2 0.941 1.322 0.381 8 0 yes 1.308 12 17
1 108 ASP QB 62 no 100.0 100.0 0.213 0.213 0.000 8 0 no 0.000 0 0
1 111 GLY QA 75 no 91.5 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 112 ASN QB 56 no 100.0 100.0 0.061 0.061 0.000 10 3 no 0.310 0 0
1 112 ASN QD 49 no 40.4 55.8 0.589 1.054 0.466 12 3 yes 1.777 19 35
1 113 GLY QA 57 no 70.2 20.9 1.531 7.333 5.802 10 6 yes 1.813 10 86
1 115 GLU QB 61 no 31.9 4.5 0.000 0.009 0.008 8 0 no 0.191 0 0
1 116 GLY QA 68 no 100.0 96.5 0.282 0.292 0.010 7 0 no 0.334 0 0
1 117 VAL QG 42 no 100.0 99.6 1.725 1.731 0.006 14 1 no 0.177 0 0
1 119 ILE QG 31 yes 97.9 77.9 3.838 4.927 1.089 16 2 yes 1.485 22 41
1 121 PHE QB 41 yes 87.2 14.6 1.283 8.800 7.517 14 0 yes 3.228 84 90
1 122 ASN QD 71 no 100.0 64.9 0.499 0.769 0.269 6 0 yes 2.699 2 2
stop_
save_