Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
518525 | 2lgo RC | 17818 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 70
_Stereo_assign_list.Deassign_percentage 47.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 393.322
_Stereo_assign_list.Total_e_high_states 855.626
_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 LEU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QG 95 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.388 0 0
1 15 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 19 PRO QG 149 no 100.0 0.0 0.000 1.541 1.541 2 2 no 0.787 0 1
1 23 SER QB 92 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.283 0 0
1 25 GLN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 25 GLN QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 26 LEU QB 91 no 0.0 0.0 0.000 0.555 0.555 4 0 yes 1.178 4 15
1 27 GLU QB 48 no 100.0 74.6 3.764 5.048 1.285 8 0 yes 1.845 9 18
1 27 GLU QG 47 no 85.0 38.6 1.273 3.299 2.026 8 0 yes 1.898 14 32
1 28 LYS QB 68 no 100.0 72.8 2.922 4.011 1.090 6 0 yes 1.723 11 17
1 28 LYS QG 142 no 100.0 0.0 0.000 1.450 1.450 2 0 yes 1.704 13 18
1 30 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QB 108 no 100.0 99.2 0.308 0.310 0.002 3 0 no 0.185 0 0
1 34 GLY QA 25 no 100.0 97.5 7.507 7.697 0.190 12 4 no 0.773 0 2
1 35 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 37 VAL QG 23 no 100.0 96.0 1.738 1.809 0.072 12 0 no 0.538 0 3
1 39 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QB 103 no 5.0 0.0 0.000 1.613 1.613 4 2 no 0.546 0 2
1 40 PRO QD 79 no 100.0 41.5 5.026 12.098 7.071 5 0 yes 3.394 38 53
1 40 PRO QG 136 no 100.0 60.4 4.536 7.509 2.973 2 0 yes 3.358 11 16
1 41 GLN QB 135 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.215 0 0
1 41 GLN QG 77 no 100.0 0.0 0.000 0.505 0.505 6 4 no 0.982 0 3
1 43 GLY QA 134 no 100.0 0.0 0.000 0.155 0.155 2 0 no 0.966 0 4
1 44 LYS QB 61 no 100.0 95.4 3.772 3.956 0.184 7 0 yes 1.253 1 4
1 44 LYS QG 76 no 100.0 0.0 0.000 0.614 0.614 6 4 yes 2.073 2 8
1 45 LYS QB 35 no 100.0 98.7 0.933 0.945 0.012 10 2 no 0.172 0 0
1 45 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QE 102 no 0.0 0.0 0.000 0.232 0.232 4 2 no 0.950 0 9
1 45 LYS QG 132 no 100.0 0.0 0.000 0.089 0.089 2 0 no 0.450 0 0
1 46 VAL QG 3 no 100.0 91.1 18.544 20.349 1.804 25 6 yes 2.119 10 26
1 48 VAL QG 6 no 100.0 86.3 18.398 21.324 2.927 20 4 yes 3.110 17 25
1 49 HIS QB 32 no 70.0 42.9 0.461 1.073 0.612 11 4 yes 1.477 4 13
1 50 TYR QB 41 no 100.0 20.3 2.445 12.070 9.625 9 7 no 0.796 0 4
1 50 TYR QD 57 no 30.0 28.6 2.188 7.662 5.474 8 5 yes 2.538 26 33
1 50 TYR QE 72 no 70.0 55.0 21.393 38.892 17.498 6 3 yes 5.467 37 49
1 51 ASP QB 51 no 0.0 0.0 0.000 0.541 0.541 8 2 no 0.799 0 9
1 52 GLY QA 101 no 100.0 55.9 1.966 3.518 1.553 4 2 no 0.215 0 0
1 53 ARG QB 11 no 100.0 62.2 5.774 9.287 3.513 15 3 yes 2.734 19 55
1 53 ARG QD 56 no 100.0 0.0 0.000 4.664 4.664 8 4 yes 3.023 27 44
1 53 ARG QG 30 no 100.0 47.5 4.058 8.536 4.478 11 1 yes 2.929 31 57
1 54 PHE QB 55 no 100.0 0.0 0.000 0.027 0.027 8 4 no 0.373 0 0
1 54 PHE QD 39 no 60.0 59.3 11.479 19.371 7.892 9 3 yes 4.965 55 90
1 54 PHE QE 131 no 60.0 43.7 0.675 1.544 0.869 2 0 yes 3.332 6 13
1 55 PRO QB 107 no 90.0 70.0 2.758 3.940 1.183 3 0 yes 2.841 6 13
1 55 PRO QD 105 no 100.0 0.0 0.000 0.027 0.027 4 4 no 0.373 0 0
1 55 PRO QG 24 no 65.0 34.4 2.949 8.577 5.628 12 2 yes 2.090 42 74
1 56 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLY QA 104 no 100.0 93.1 7.677 8.250 0.573 4 3 no 0.986 0 3
1 58 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QD 148 no 0.0 0.0 0.000 10.478 10.478 2 2 yes 1.446 2 5
1 58 LYS QG 89 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.214 0 0
1 59 GLN QE 60 no 0.0 0.0 0.000 1.305 1.305 8 8 yes 2.500 8 13
1 59 GLN QG 36 no 0.0 0.0 0.000 0.761 0.761 10 4 yes 1.872 3 17
1 60 PHE QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PHE QD 34 yes 90.0 80.2 15.660 19.526 3.866 10 2 yes 3.755 17 22
1 61 ASP QB 147 no 100.0 0.0 0.000 1.103 1.103 2 2 no 0.807 0 1
1 62 SER QB 75 no 100.0 0.0 0.000 1.301 1.301 6 4 yes 1.035 2 6
1 63 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QB 54 no 100.0 99.9 1.028 1.029 0.001 8 4 no 0.102 0 0
1 64 ARG QD 53 no 100.0 0.0 0.000 0.039 0.039 8 4 no 0.278 0 0
1 64 ARG QG 88 no 100.0 0.0 0.000 0.067 0.067 4 0 no 0.696 0 3
1 65 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QD 125 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.288 0 0
1 66 ARG QG 67 no 0.0 0.0 0.000 0.168 0.168 6 0 no 0.993 0 4
1 67 GLY QA 100 no 0.0 0.0 0.000 3.052 3.052 4 2 yes 3.906 11 16
1 68 LYS QB 50 no 100.0 78.6 0.336 0.427 0.091 8 2 no 0.546 0 1
1 69 PRO QB 46 no 100.0 45.6 9.094 19.923 10.829 8 0 yes 4.254 25 35
1 69 PRO QD 124 no 100.0 0.0 0.000 0.048 0.048 2 0 no 0.377 0 0
1 69 PRO QG 66 yes 75.0 8.7 1.676 19.328 17.652 6 0 yes 4.404 61 70
1 70 PHE QB 71 no 100.0 0.0 0.000 6.585 6.585 6 2 yes 5.154 13 16
1 70 PHE QD 87 no 25.0 69.9 0.061 0.088 0.026 4 0 no 0.441 0 0
1 71 GLN QE 33 no 100.0 74.6 5.239 7.027 1.788 10 0 yes 1.569 16 32
1 71 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PHE QB 99 no 100.0 0.0 0.000 0.050 0.050 4 2 no 0.429 0 0
1 72 PHE QD 98 no 95.0 97.5 7.378 7.570 0.192 4 2 yes 1.755 1 1
1 74 LEU QB 14 no 100.0 61.0 2.778 4.552 1.774 14 3 yes 1.616 13 34
1 74 LEU QD 2 no 100.0 96.1 28.018 29.162 1.144 26 6 yes 1.375 5 26
1 75 GLY QA 80 no 100.0 50.9 3.151 6.184 3.034 5 3 yes 2.059 6 24
1 77 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QB 62 no 100.0 92.8 2.569 2.769 0.199 7 2 no 0.945 0 5
1 78 GLU QG 70 no 100.0 0.0 0.000 0.049 0.049 6 2 no 0.750 0 2
1 79 VAL QG 1 no 100.0 87.5 25.534 29.178 3.644 29 13 yes 2.566 18 41
1 80 ILE QG 19 no 100.0 63.1 3.221 5.101 1.880 13 3 yes 2.825 10 32
1 81 LYS QB 21 no 100.0 55.0 4.086 7.435 3.349 13 6 yes 2.941 12 17
1 81 LYS QD 29 no 90.0 39.6 6.173 15.577 9.405 12 7 yes 3.155 24 36
1 81 LYS QE 59 no 85.0 0.0 0.000 9.713 9.713 8 8 yes 3.002 21 41
1 81 LYS QG 74 no 100.0 27.7 1.417 5.119 3.702 6 4 yes 2.054 13 32
1 82 GLY QA 8 no 100.0 83.6 5.080 6.081 1.000 18 8 yes 1.771 2 27
1 83 TRP QB 37 no 100.0 98.8 1.790 1.812 0.022 10 5 no 0.522 0 1
1 84 ASP QB 7 yes 75.0 37.3 2.609 6.986 4.377 19 9 yes 2.505 41 61
1 85 GLN QB 69 no 0.0 0.0 0.000 0.210 0.210 6 2 no 0.603 0 3
1 85 GLN QE 58 no 5.0 0.0 0.000 7.012 7.012 8 8 yes 2.832 35 52
1 85 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 86 GLY QA 97 no 100.0 0.0 0.000 0.010 0.010 4 2 no 0.000 0 0
1 87 VAL QG 86 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.269 0 0
1 90 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 MET QG 45 no 100.0 0.0 0.000 0.384 0.384 8 0 yes 1.334 1 14
1 92 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 22 no 100.0 0.0 0.000 1.325 1.325 12 0 yes 1.751 11 22
1 93 GLY QA 106 no 90.0 100.0 0.177 0.177 0.000 3 0 no 0.000 0 0
1 94 GLU QB 20 no 95.0 94.0 0.429 0.457 0.027 13 4 no 0.316 0 0
1 94 GLU QG 16 no 100.0 91.8 3.358 3.660 0.302 13 0 yes 1.259 1 9
1 95 LYS QB 5 no 100.0 93.9 6.540 6.963 0.423 21 5 yes 1.413 3 8
1 95 LYS QE 73 no 100.0 0.0 0.000 0.211 0.211 6 4 yes 1.073 1 5
1 95 LYS QG 119 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.469 0 0
1 97 LEU QB 64 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.590 0 2
1 97 LEU QD 85 no 0.0 0.0 0.000 0.852 0.852 4 0 yes 1.507 5 18
1 98 PHE QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PHE QD 10 no 40.0 18.1 2.717 15.015 12.298 16 4 yes 3.400 48 73
1 102 TYR QB 18 no 100.0 91.0 2.139 2.351 0.212 13 3 no 0.786 0 4
1 102 TYR QE 27 no 80.0 71.3 30.269 42.482 12.213 12 6 yes 5.381 39 65
1 103 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 103 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 28 no 100.0 92.3 7.620 8.259 0.639 12 7 yes 1.125 2 11
1 104 LEU QD 4 no 100.0 50.7 24.257 47.848 23.591 23 14 yes 4.471 102 171
1 106 TYR QB 15 no 100.0 64.3 9.616 14.948 5.332 14 7 yes 3.470 27 77
1 106 TYR QD 63 yes 90.0 75.3 13.642 18.109 4.467 7 4 yes 4.586 4 4
1 106 TYR QE 49 yes 90.0 65.7 34.264 52.149 17.885 8 2 yes 7.599 41 58
1 108 GLU QB 146 no 95.0 65.4 3.700 5.657 1.957 2 2 no 0.829 0 5
1 108 GLU QG 78 no 0.0 0.0 0.000 9.755 9.755 6 6 yes 2.546 14 22
1 109 ARG QB 117 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.280 0 0
1 109 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 109 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLY QA 52 no 100.0 76.5 6.671 8.716 2.045 8 3 yes 1.121 2 18
1 111 TYR QB 40 no 100.0 19.1 12.542 65.589 53.047 9 4 yes 6.674 64 94
1 111 TYR QD 109 no 90.0 88.9 17.893 20.132 2.238 3 2 yes 2.778 8 12
1 114 VAL QG 82 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.120 0 0
1 117 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QG 9 no 100.0 45.1 2.757 6.109 3.352 17 7 yes 2.543 16 48
1 121 LEU QB 113 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.221 0 0
1 121 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 44 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.423 0 0
1 123 PHE QB 17 no 100.0 55.7 1.246 2.237 0.991 13 1 yes 1.743 5 12
1 123 PHE QD 12 no 60.0 9.7 2.624 27.175 24.551 15 4 yes 3.988 131 164
1 124 GLU QB 13 no 90.0 30.1 1.374 4.569 3.196 14 2 yes 2.273 17 32
1 124 GLU QG 38 no 100.0 47.4 1.292 2.726 1.435 9 0 yes 2.177 9 16
1 125 VAL QG 26 no 100.0 94.8 13.206 13.927 0.721 12 6 yes 1.113 4 18
1 126 GLU QB 96 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.214 0 0
1 126 GLU QG 31 no 100.0 96.8 2.812 2.904 0.092 11 3 yes 1.046 1 2
1 127 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LEU QD 43 no 90.0 84.9 1.718 2.025 0.307 8 0 yes 1.235 2 6
1 128 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 VAL QG 42 no 10.0 0.0 0.000 8.885 8.885 8 0 yes 4.056 33 47
stop_
save_