Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
413058 | 2c52 RC | 6874 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2c52
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 170
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 22.4
_Stereo_assign_list.Deassign_count 66
_Stereo_assign_list.Deassign_percentage 38.8
_Stereo_assign_list.Model_count 37
_Stereo_assign_list.Total_e_low_states 165.807
_Stereo_assign_list.Total_e_high_states 458.675
_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 3 ARG QB 143 no 64.9 68.6 0.164 0.239 0.075 4 2 no 0.766 0 4
1 3 ARG QD 146 no 37.8 83.8 0.117 0.140 0.023 4 3 no 0.570 0 2
1 3 ARG QG 145 no 62.2 30.2 0.006 0.020 0.014 4 3 no 0.247 0 0
1 4 SER QB 153 no 43.2 20.8 0.251 1.207 0.956 3 1 no 0.662 0 5
1 5 ILE QG 51 no 100.0 97.0 1.065 1.097 0.033 11 3 no 0.261 0 0
1 6 SER QB 64 no 70.3 17.9 0.171 0.956 0.785 10 2 yes 1.042 2 57
1 7 PRO QB 142 no 100.0 8.7 0.041 0.467 0.427 4 2 no 0.188 0 0
1 7 PRO QD 121 yes 100.0 89.6 0.183 0.204 0.021 5 0 no 0.314 0 0
1 7 PRO QG 117 no 75.7 1.0 0.017 1.769 1.752 6 3 no 0.000 0 0
1 10 LEU QB 37 no 94.6 16.0 0.360 2.248 1.888 13 5 no 0.730 0 15
1 10 LEU QD 22 no 62.2 23.1 0.697 3.017 2.320 18 9 yes 2.318 30 46
1 11 GLN QB 67 no 89.2 72.3 1.248 1.725 0.477 10 3 yes 1.753 2 2
1 11 GLN QG 104 no 89.2 73.4 1.536 2.094 0.558 7 2 no 0.893 0 4
1 12 ASP QB 19 no 94.6 43.4 1.159 2.667 1.508 18 4 no 0.562 0 1
1 13 LEU QD 126 no 48.6 22.7 0.121 0.532 0.411 5 3 no 0.703 0 7
1 14 LEU QB 49 yes 100.0 83.7 2.665 3.186 0.521 11 2 yes 1.056 2 40
1 14 LEU QD 4 no 45.9 30.8 3.212 10.421 7.209 31 15 yes 3.524 84 128
1 15 ARG QB 43 no 100.0 99.8 1.903 1.906 0.003 12 5 no 0.152 0 0
1 15 ARG QD 91 no 67.6 31.9 1.580 4.947 3.368 8 3 no 0.827 0 18
1 15 ARG QG 75 yes 75.7 29.8 1.540 5.165 3.625 9 2 no 0.187 0 0
1 17 LEU QB 86 yes 100.0 100.0 0.307 0.307 0.000 8 0 no 0.003 0 0
1 17 LEU QD 25 no 75.7 61.0 1.964 3.218 1.254 15 4 yes 1.355 10 22
1 18 LYS QB 70 no 56.8 24.5 0.289 1.180 0.890 10 5 no 0.000 0 0
1 18 LYS QD 120 yes 83.8 76.7 0.285 0.371 0.086 5 0 yes 1.105 1 3
1 18 LYS QE 58 no 45.9 47.0 0.193 0.410 0.217 11 7 yes 1.285 3 11
1 18 LYS QG 112 no 54.1 20.7 0.240 1.157 0.918 6 1 yes 1.452 7 13
1 19 SER QB 28 no 56.8 14.9 0.762 5.118 4.355 15 9 yes 2.021 36 79
1 20 PRO QB 111 no 100.0 23.7 0.769 3.241 2.472 6 1 no 0.507 0 1
1 20 PRO QD 107 no 100.0 100.0 0.082 0.082 0.000 7 3 no 0.000 0 0
1 20 PRO QG 148 no 100.0 99.7 2.782 2.790 0.009 3 0 no 0.226 0 0
1 21 SER QB 161 no 62.2 74.7 0.028 0.038 0.010 2 0 no 0.265 0 0
1 22 SER QB 94 no 94.6 57.4 0.559 0.975 0.416 8 5 no 0.881 0 2
1 23 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 PRO QG 103 yes 100.0 100.0 2.461 2.461 0.000 7 2 no 0.046 0 0
1 24 GLN QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLN QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QB 132 yes 100.0 99.4 0.612 0.615 0.004 4 0 no 0.097 0 0
1 26 GLN QB 48 yes 100.0 99.2 5.449 5.493 0.044 11 2 no 0.390 0 0
1 26 GLN QG 81 no 97.3 90.3 2.940 3.255 0.316 9 4 yes 0.929 0 32
1 27 GLN QB 144 no 45.9 100.0 0.001 0.001 0.000 4 3 no 0.000 0 0
1 27 GLN QG 72 no 89.2 81.7 1.549 1.895 0.346 10 6 yes 1.142 4 13
1 28 GLN QB 16 no 70.3 22.5 0.419 1.862 1.443 20 8 yes 1.432 21 60
1 28 GLN QG 15 no 59.5 48.4 1.578 3.264 1.686 20 6 yes 1.526 48 100
1 29 VAL QG 3 no 100.0 99.3 20.717 20.855 0.138 38 17 yes 1.547 2 2
1 30 LEU QB 46 no 16.2 7.0 0.041 0.592 0.551 12 8 no 0.505 0 1
1 30 LEU QD 10 yes 100.0 92.4 28.256 30.569 2.313 23 12 yes 2.393 17 39
1 31 ASN QB 23 no 100.0 77.6 2.681 3.454 0.773 17 4 yes 1.810 9 9
1 31 ASN QD 53 no 100.0 95.4 1.560 1.635 0.075 11 4 no 0.856 0 4
1 32 ILE QG 131 no 75.7 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
1 33 LEU QB 62 no 100.0 99.5 6.923 6.955 0.032 10 1 no 0.224 0 0
1 33 LEU QD 1 no 67.6 46.8 7.375 15.742 8.367 46 17 yes 2.806 80 143
1 34 LYS QB 118 no 75.7 26.0 0.296 1.140 0.844 6 4 no 0.829 0 16
1 34 LYS QD 163 no 73.0 100.0 0.295 0.295 0.000 2 1 no 0.033 0 0
1 34 LYS QE 57 no 70.3 38.7 0.848 2.192 1.344 11 7 yes 1.050 2 16
1 34 LYS QG 73 yes 97.3 85.8 0.141 0.164 0.023 9 1 no 0.218 0 0
1 35 SER QB 115 no 56.8 99.6 0.055 0.055 0.000 6 2 no 0.061 0 0
1 36 ASN QB 9 no 86.5 63.0 1.103 1.750 0.647 23 11 yes 1.032 2 28
1 36 ASN QD 14 yes 83.8 80.6 0.749 0.929 0.181 20 4 no 0.616 0 7
1 37 PRO QB 130 yes 100.0 97.8 0.863 0.883 0.020 4 0 no 0.281 0 0
1 37 PRO QD 69 yes 100.0 96.9 0.350 0.362 0.011 10 5 no 0.449 0 0
1 37 PRO QG 129 no 100.0 98.2 0.533 0.542 0.010 4 0 no 0.219 0 0
1 38 GLN QB 34 no 100.0 89.9 0.034 0.038 0.004 13 2 no 0.662 0 2
1 38 GLN QG 40 no 43.2 19.3 0.198 1.026 0.828 12 3 yes 2.544 10 20
1 39 LEU QB 90 no 56.8 1.4 0.014 0.982 0.968 8 3 yes 1.797 12 29
1 39 LEU QD 33 no 51.4 5.1 0.302 5.930 5.628 14 6 yes 2.597 56 91
1 43 PHE QB 26 no 67.6 13.3 0.064 0.481 0.417 15 6 yes 0.742 0 37
1 44 ILE QG 158 no 100.0 100.0 0.573 0.573 0.000 2 0 no 0.000 0 0
1 45 LYS QB 102 no 100.0 89.4 1.265 1.415 0.151 7 2 no 0.848 0 4
1 45 LYS QD 63 no 97.3 43.7 1.317 3.015 1.698 10 2 yes 1.792 38 52
1 45 LYS QE 123 no 81.1 56.6 0.398 0.704 0.306 5 2 yes 1.746 3 7
1 45 LYS QG 88 no 62.2 5.1 0.033 0.652 0.619 8 2 yes 1.436 13 14
1 46 GLN QB 110 no 18.9 42.1 0.024 0.058 0.033 6 1 no 0.900 0 1
1 46 GLN QG 83 no 81.1 84.8 0.051 0.060 0.009 9 5 no 0.280 0 0
1 47 ARG QB 31 no 62.2 49.1 0.554 1.129 0.575 14 5 yes 1.505 14 15
1 47 ARG QD 136 no 18.9 37.6 0.006 0.017 0.011 4 1 no 0.470 0 0
1 47 ARG QG 39 no 59.5 20.4 0.088 0.434 0.346 12 2 no 0.959 0 16
1 50 LYS QB 52 no 97.3 92.5 1.141 1.234 0.093 11 4 no 0.796 0 5
1 50 LYS QD 77 yes 78.4 60.6 0.625 1.031 0.407 9 3 yes 1.017 1 12
1 50 LYS QE 125 no 54.1 21.9 0.057 0.262 0.205 5 3 no 0.796 0 6
1 50 LYS QG 54 yes 78.4 78.3 2.145 2.739 0.594 11 5 yes 1.586 8 10
1 51 TYR QB 30 no 100.0 94.0 2.707 2.880 0.174 14 3 no 0.316 0 0
1 52 VAL QG 12 yes 94.6 46.7 0.478 1.024 0.546 21 2 no 0.844 0 20
1 54 ASN QB 106 no 27.0 78.3 0.025 0.033 0.007 7 3 no 0.511 0 1
1 54 ASN QD 29 no 81.1 73.3 5.979 8.161 2.182 15 13 yes 1.747 12 31
1 55 GLN QB 98 yes 83.8 57.7 1.533 2.656 1.123 8 7 no 0.580 0 2
1 55 GLN QG 45 no 97.3 95.4 2.063 2.162 0.099 12 8 no 0.707 0 6
1 56 PRO QD 56 yes 100.0 98.2 1.096 1.116 0.020 11 6 no 0.553 0 1
1 56 PRO QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLY QA 156 no 86.5 91.6 0.005 0.006 0.000 2 0 no 0.234 0 0
1 58 MET QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 PRO QG 168 no 70.3 100.0 0.196 0.196 0.000 1 0 no 0.020 0 0
2 4 VAL QG 24 no 62.2 57.2 2.290 4.002 1.713 16 10 yes 2.235 23 50
2 5 GLU QB 76 yes 78.4 79.4 0.640 0.806 0.166 9 3 yes 1.747 1 1
2 5 GLU QG 109 no 70.3 51.2 0.208 0.407 0.199 7 4 yes 1.261 1 3
2 6 GLY QA 71 no 67.6 28.6 0.662 2.317 1.655 10 6 yes 1.495 25 35
2 7 ARG QB 27 no 56.8 31.0 0.659 2.130 1.471 15 8 yes 1.299 18 91
2 7 ARG QD 82 no 51.4 2.8 0.080 2.877 2.797 9 5 yes 1.654 15 32
2 7 ARG QG 135 no 67.6 1.7 0.006 0.355 0.349 4 1 no 0.999 0 18
2 8 ASN QB 60 no 54.1 2.8 0.085 3.013 2.928 11 8 yes 1.858 21 50
2 9 ASP QB 114 no 51.4 2.0 0.030 1.533 1.503 6 2 no 0.556 0 1
2 10 GLU QB 97 yes 81.1 23.1 1.831 7.915 6.085 8 6 yes 1.054 2 7
2 10 GLU QG 101 yes 81.1 64.0 1.347 2.105 0.757 7 2 yes 1.538 2 8
2 11 LYS QB 85 yes 100.0 75.9 6.157 8.111 1.954 9 6 yes 1.368 5 5
2 11 LYS QD 84 no 100.0 88.5 7.712 8.717 1.005 9 6 yes 1.123 2 31
2 11 LYS QE 47 no 100.0 91.7 4.158 4.533 0.375 12 10 yes 1.087 1 14
2 11 LYS QG 119 no 29.7 99.9 0.016 0.016 0.000 6 6 no 0.000 0 0
2 13 LEU QB 140 yes 100.0 99.4 3.366 3.387 0.021 4 2 no 0.327 0 0
2 13 LEU QD 18 no 73.0 66.0 5.522 8.369 2.847 19 7 yes 2.640 99 154
2 14 LEU QB 38 yes 100.0 78.1 6.301 8.072 1.771 13 7 yes 1.100 4 46
2 14 LEU QD 8 no 73.0 42.3 4.114 9.725 5.610 23 11 yes 2.590 86 114
2 15 GLU QB 66 yes 100.0 98.9 1.006 1.018 0.011 10 3 no 0.286 0 0
2 15 GLU QG 7 no 91.9 57.6 0.899 1.559 0.660 27 19 yes 1.747 2 23
2 16 GLN QB 162 no 83.8 89.6 0.334 0.373 0.039 2 1 no 0.842 0 2
2 17 LEU QB 35 no 100.0 98.9 7.749 7.833 0.084 13 4 no 0.842 0 2
2 17 LEU QD 20 no 54.1 44.0 3.451 7.851 4.400 18 5 yes 2.186 40 80
2 18 VAL QG 5 no 51.4 19.7 1.772 9.014 7.242 30 13 yes 2.527 65 144
2 19 SER QB 152 yes 100.0 99.6 0.163 0.163 0.001 3 1 no 0.000 0 0
2 20 PHE QB 32 no 83.8 60.5 0.628 1.038 0.409 14 6 no 0.180 0 0
2 21 LEU QB 113 no 75.7 100.0 0.414 0.414 0.000 6 2 no 0.000 0 0
2 21 LEU QD 2 yes 100.0 99.0 24.397 24.635 0.237 38 17 no 0.876 0 4
2 22 SER QB 100 yes 100.0 99.7 0.172 0.172 0.000 7 2 no 0.065 0 0
2 24 LYS QB 108 yes 97.3 13.7 0.399 2.919 2.520 7 4 no 0.000 0 0
2 24 LYS QD 50 yes 97.3 95.1 0.207 0.218 0.011 11 3 no 0.225 0 0
2 24 LYS QE 65 no 75.7 75.4 0.333 0.442 0.109 10 3 no 0.482 0 0
2 24 LYS QG 21 no 100.0 79.4 16.314 20.545 4.231 18 7 yes 2.062 49 73
2 25 ASP QB 55 no 51.4 82.5 0.505 0.612 0.107 11 6 no 0.920 0 5
2 26 GLU QB 80 no 67.6 13.6 0.249 1.832 1.583 9 4 yes 1.339 25 40
2 26 GLU QG 87 no 54.1 51.7 0.203 0.392 0.190 8 2 no 0.785 0 10
2 28 GLU QB 170 no 73.0 86.5 0.651 0.752 0.101 1 1 no 0.920 0 5
2 28 GLU QG 79 yes 94.6 99.5 0.175 0.176 0.001 9 4 no 0.168 0 0
2 31 GLU QB 151 no 100.0 100.0 1.189 1.189 0.000 3 1 no 0.016 0 0
2 31 GLU QG 61 no 100.0 99.9 0.755 0.755 0.001 10 0 no 0.055 0 0
2 32 LEU QB 134 no 2.7 55.9 0.000 0.000 0.000 4 1 no 0.087 0 0
2 32 LEU QD 99 no 70.3 36.7 0.638 1.741 1.102 7 2 yes 2.479 7 26
2 34 ARG QB 139 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 34 ARG QD 147 no 81.1 74.1 0.028 0.037 0.010 3 0 no 0.450 0 0
2 34 ARG QG 138 no 70.3 37.1 0.413 1.113 0.700 4 2 no 0.673 0 4
2 36 LEU QB 74 no 100.0 91.6 2.524 2.754 0.231 9 2 no 0.214 0 0
2 36 LEU QD 68 no 67.6 63.8 0.417 0.654 0.237 10 4 yes 1.148 2 17
2 37 GLY QA 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 38 ILE QG 92 no 100.0 46.1 4.599 9.987 5.387 8 4 yes 1.799 36 37
2 39 ASP QB 133 yes 91.9 89.6 0.593 0.663 0.069 4 1 no 0.343 0 0
2 40 LYS QB 154 no 51.4 59.7 0.058 0.097 0.039 3 2 no 0.264 0 0
2 40 LYS QD 36 no 89.2 68.1 6.348 9.316 2.968 13 5 yes 1.805 21 29
2 40 LYS QE 93 no 83.8 75.2 2.664 3.544 0.881 8 5 yes 1.251 3 12
2 40 LYS QG 122 no 59.5 70.8 0.845 1.193 0.348 5 1 yes 1.080 5 20
2 41 LEU QB 42 no 32.4 14.2 0.025 0.174 0.149 12 4 no 0.389 0 0
2 41 LEU QD 17 no 45.9 12.5 1.204 9.635 8.432 20 9 yes 2.787 119 161
2 42 VAL QG 11 no 67.6 50.8 7.685 15.121 7.435 22 8 yes 2.393 69 128
2 43 GLN QB 105 no 78.4 39.7 0.974 2.454 1.480 7 3 yes 1.537 17 21
2 43 GLN QG 150 no 10.8 29.9 0.085 0.285 0.200 3 1 no 0.649 0 2
2 44 GLY QA 96 yes 97.3 85.1 5.739 6.742 1.003 8 6 no 0.864 0 6
2 47 LEU QB 166 no 64.9 80.7 0.162 0.201 0.039 1 0 no 0.917 0 2
2 47 LEU QD 165 no 8.1 96.1 0.003 0.003 0.000 1 0 no 0.062 0 0
2 48 ASP QB 169 no 37.8 52.9 0.094 0.177 0.083 1 1 no 0.864 0 6
2 49 VAL QG 89 no 51.4 3.2 0.052 1.614 1.562 8 3 yes 2.566 20 29
2 50 LEU QB 127 yes 100.0 99.4 1.406 1.415 0.009 5 4 no 0.285 0 0
2 50 LEU QD 6 no 73.0 29.2 0.737 2.524 1.787 28 15 yes 2.031 29 72
2 51 SER QB 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 54 VAL QG 41 yes 91.9 93.7 3.030 3.236 0.205 12 4 yes 1.558 2 6
2 55 PRO QB 128 yes 91.9 95.8 0.322 0.336 0.014 4 0 no 0.198 0 0
2 55 PRO QD 44 no 83.8 48.4 0.049 0.101 0.052 12 7 no 0.668 0 1
2 55 PRO QG 78 no 100.0 99.7 2.292 2.299 0.006 9 4 no 0.251 0 0
2 56 ARG QB 59 yes 100.0 94.8 1.645 1.736 0.091 11 8 no 0.539 0 4
2 56 ARG QD 95 no 56.8 27.7 0.651 2.353 1.702 8 6 yes 1.013 1 43
2 56 ARG QG 124 no 27.0 24.4 0.254 1.044 0.790 5 3 yes 1.328 9 25
2 57 GLY QA 137 yes 97.3 97.2 0.239 0.246 0.007 4 2 no 0.195 0 0
2 58 SER QB 149 no 78.4 68.8 0.200 0.291 0.091 3 1 no 0.609 0 5
2 59 LEU QB 116 no 100.0 90.0 0.760 0.845 0.085 6 3 no 0.129 0 0
2 59 LEU QD 13 no 86.5 74.4 1.909 2.566 0.657 21 12 yes 1.479 2 25
stop_
save_