NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
494046 |
2kzu   |
17019 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 186
_Stereo_assign_list.Swap_count 43
_Stereo_assign_list.Swap_percentage 23.1
_Stereo_assign_list.Deassign_count 52
_Stereo_assign_list.Deassign_percentage 28.0
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 128.400
_Stereo_assign_list.Total_e_high_states 987.688
_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 4 MET QG 184 no 64.0 13.6 0.040 0.296 0.256 1 0 yes 1.587 3 4
1 5 GLY QA 170 no 88.0 90.8 0.082 0.090 0.008 2 0 no 0.529 0 2
1 6 LYS QB 151 no 80.0 67.0 0.054 0.081 0.027 4 2 no 0.533 0 1
1 6 LYS QG 169 no 56.0 31.7 0.242 0.762 0.520 2 0 yes 1.613 8 17
1 7 LYS QB 119 no 52.0 25.4 0.123 0.483 0.361 6 2 yes 1.260 4 13
1 7 LYS QD 136 no 84.0 6.4 0.010 0.153 0.143 5 3 no 0.876 0 3
1 7 LYS QE 113 yes 100.0 87.9 0.151 0.172 0.021 7 5 no 0.372 0 0
1 7 LYS QG 51 no 32.0 16.2 0.038 0.235 0.197 13 8 no 0.851 0 4
1 8 CYS QB 154 no 72.0 63.0 0.527 0.836 0.309 3 0 yes 1.410 4 4
1 9 TYR QB 100 yes 80.0 72.2 0.601 0.832 0.231 8 2 no 0.866 0 5
1 9 TYR QD 92 no 100.0 99.2 15.599 15.721 0.122 9 3 no 0.401 0 0
1 9 TYR QE 131 no 100.0 100.0 20.864 20.868 0.004 5 1 no 0.131 0 0
1 10 LYS QB 63 no 76.0 53.3 0.691 1.297 0.606 11 2 yes 1.420 7 13
1 10 LYS QG 183 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.135 0 0
1 11 LEU QB 35 no 100.0 33.8 0.225 0.665 0.440 15 9 no 0.504 0 1
1 11 LEU QD 74 yes 100.0 96.6 1.195 1.237 0.042 11 8 no 0.462 0 0
1 12 GLU QB 40 no 76.0 60.1 0.453 0.753 0.300 14 5 no 0.723 0 3
1 12 GLU QG 37 yes 76.0 66.5 0.898 1.350 0.452 15 10 yes 1.012 1 13
1 13 ASN QB 58 no 76.0 95.9 0.057 0.059 0.002 12 6 no 0.071 0 0
1 13 ASN QD 44 no 56.0 26.3 0.356 1.352 0.996 13 4 yes 1.501 14 29
1 14 GLU QB 61 no 96.0 37.3 0.302 0.810 0.508 12 8 no 0.853 0 4
1 14 GLU QG 70 yes 100.0 97.3 0.995 1.023 0.028 11 5 no 0.103 0 0
1 15 LYS QB 134 no 96.0 93.2 1.202 1.290 0.088 5 2 no 0.863 0 1
1 15 LYS QG 82 no 88.0 54.5 0.701 1.286 0.585 10 4 yes 1.138 2 26
1 16 LEU QB 32 no 100.0 68.1 0.015 0.022 0.007 15 8 no 0.128 0 0
1 16 LEU QD 7 no 100.0 95.9 34.359 35.828 1.470 39 26 yes 1.072 2 14
1 17 PHE QB 150 no 100.0 93.8 0.842 0.897 0.055 4 2 no 0.196 0 0
1 17 PHE QD 126 yes 88.0 85.0 5.459 6.425 0.966 6 3 yes 1.313 9 15
1 17 PHE QE 177 yes 88.0 85.7 7.387 8.620 1.233 2 2 yes 1.935 4 6
1 18 GLU QB 175 no 76.0 15.1 0.094 0.620 0.526 2 1 yes 0.898 0 20
1 18 GLU QG 107 yes 76.0 56.7 0.226 0.399 0.173 7 2 no 0.794 0 7
1 19 GLU QB 39 no 100.0 94.0 1.270 1.352 0.081 15 12 no 0.000 0 0
1 19 GLU QG 72 yes 100.0 92.4 1.244 1.347 0.103 11 7 no 0.833 0 1
1 20 PHE QB 148 yes 100.0 100.0 0.199 0.199 0.000 4 1 no 0.000 0 0
1 20 PHE QD 139 no 100.0 98.2 13.253 13.494 0.241 5 4 no 0.223 0 0
1 20 PHE QE 135 no 100.0 100.0 20.772 20.773 0.001 5 3 no 0.028 0 0
1 21 LEU QB 14 no 100.0 62.2 4.242 6.822 2.580 23 14 yes 2.931 17 38
1 21 LEU QD 4 no 100.0 88.0 32.090 36.478 4.388 39 21 no 0.382 0 0
1 22 GLU QB 182 no 100.0 100.0 0.609 0.609 0.000 1 0 no 0.000 0 0
1 22 GLU QG 147 no 80.0 81.1 4.086 5.037 0.951 4 1 yes 1.605 6 15
1 23 LEU QB 146 yes 100.0 100.0 0.161 0.161 0.000 4 1 no 0.000 0 0
1 23 LEU QD 10 no 100.0 98.3 12.166 12.380 0.213 35 19 no 0.757 0 3
1 24 CYS QB 17 no 96.0 99.0 3.064 3.094 0.030 21 14 no 0.373 0 0
1 25 LYS QB 125 no 88.0 91.1 0.828 0.909 0.081 6 3 no 0.722 0 1
1 25 LYS QD 99 no 88.0 58.8 0.843 1.435 0.592 9 7 yes 1.211 5 9
1 25 LYS QE 38 no 84.0 49.5 2.621 5.294 2.673 15 12 yes 2.645 14 31
1 25 LYS QG 71 yes 96.0 52.4 0.235 0.449 0.214 11 7 no 0.508 0 1
1 26 MET QB 57 yes 100.0 98.2 3.957 4.029 0.073 12 6 no 0.764 0 3
1 26 MET QG 54 yes 100.0 75.5 0.275 0.365 0.089 12 4 no 0.153 0 0
1 27 GLN QB 43 yes 100.0 98.2 2.928 2.980 0.052 13 4 no 0.561 0 3
1 27 GLN QE 36 no 100.0 95.7 3.006 3.140 0.134 15 10 no 0.583 0 3
1 27 GLN QG 86 no 88.0 83.8 4.141 4.942 0.801 10 5 yes 1.516 3 20
1 30 ASP QB 168 no 84.0 29.3 0.014 0.047 0.033 2 0 no 0.468 0 0
1 31 HIS QB 69 no 100.0 90.4 0.010 0.011 0.001 11 5 no 0.157 0 0
1 32 PRO QB 73 no 100.0 95.2 1.205 1.265 0.060 11 8 no 0.373 0 0
1 32 PRO QD 30 yes 100.0 97.8 1.057 1.081 0.024 15 6 no 0.152 0 0
1 32 PRO QG 186 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 GLU QB 133 no 100.0 100.0 0.015 0.015 0.000 5 2 no 0.347 0 0
1 33 GLU QG 145 no 80.0 42.8 0.039 0.092 0.053 4 1 no 0.589 0 6
1 34 VAL QG 8 no 100.0 86.2 23.595 27.360 3.765 37 17 yes 2.640 19 19
1 35 VAL QG 6 no 100.0 80.9 51.297 63.425 12.128 39 23 yes 1.922 2 4
1 36 PRO QB 97 no 96.0 3.7 0.133 3.625 3.492 9 4 no 0.564 0 3
1 36 PRO QD 28 yes 100.0 99.7 1.338 1.342 0.004 16 10 no 0.078 0 0
1 36 PRO QG 88 no 100.0 18.7 0.742 3.957 3.215 10 8 no 0.373 0 0
1 37 PHE QB 42 no 32.0 2.5 0.001 0.041 0.040 13 3 no 0.272 0 0
1 37 PHE QD 161 no 92.0 82.9 1.147 1.383 0.236 3 2 yes 1.501 2 3
1 38 LEU QB 18 no 100.0 20.9 0.851 4.077 3.226 20 7 no 0.373 0 0
1 38 LEU QD 45 no 100.0 99.2 30.938 31.181 0.243 13 5 yes 1.663 2 3
1 39 TYR QB 130 yes 100.0 93.1 0.815 0.876 0.061 5 1 yes 0.750 0 25
1 39 TYR QD 138 yes 100.0 94.9 9.419 9.920 0.501 5 4 no 0.000 0 0
1 39 TYR QE 163 yes 100.0 100.0 9.230 9.232 0.002 3 3 no 0.104 0 0
1 40 ASN QB 24 yes 88.0 87.7 0.382 0.435 0.054 17 6 no 0.393 0 0
1 40 ASN QD 55 no 100.0 90.8 1.631 1.797 0.166 12 5 no 0.912 0 6
1 41 ARG QB 174 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 41 ARG QD 68 no 48.0 76.3 0.845 1.108 0.263 11 5 yes 1.571 9 25
1 41 ARG QG 112 no 96.0 90.5 0.039 0.043 0.004 7 5 no 0.415 0 0
1 42 GLN QB 26 yes 100.0 82.4 0.396 0.480 0.085 16 5 no 0.307 0 0
1 42 GLN QG 22 no 88.0 67.2 0.343 0.510 0.167 18 9 no 0.121 0 0
1 43 GLN QB 173 no 100.0 98.6 0.392 0.398 0.005 2 1 no 0.098 0 0
1 43 GLN QE 80 no 100.0 89.3 1.573 1.761 0.188 10 3 no 0.674 0 3
1 43 GLN QG 157 no 96.0 98.7 1.114 1.129 0.015 3 1 no 0.602 0 1
1 44 ARG QB 79 yes 100.0 100.0 0.314 0.314 0.000 10 3 no 0.012 0 0
1 44 ARG QD 172 no 56.0 41.8 0.028 0.067 0.039 2 1 no 0.551 0 2
1 44 ARG QG 149 no 72.0 39.8 0.189 0.476 0.286 4 2 yes 1.114 2 7
1 46 HIS QB 114 no 100.0 99.3 0.786 0.792 0.005 6 0 no 0.201 0 0
1 48 LEU QB 78 no 96.0 94.9 0.667 0.702 0.036 10 3 no 0.752 0 1
1 48 LEU QD 77 no 96.0 98.7 6.928 7.021 0.094 10 3 no 0.846 0 3
1 49 PHE QB 76 no 60.0 100.0 0.044 0.044 0.000 10 3 no 0.000 0 0
1 49 PHE QD 162 yes 100.0 100.0 2.198 2.198 0.000 3 3 no 0.000 0 0
1 49 PHE QE 137 yes 96.0 78.2 8.302 10.623 2.321 5 4 no 0.407 0 0
1 50 LEU QB 47 no 92.0 89.1 0.004 0.005 0.001 13 7 no 0.142 0 0
1 50 LEU QD 9 no 92.0 79.1 20.711 26.188 5.477 37 21 yes 2.393 7 13
1 54 GLU QB 53 no 100.0 94.9 0.284 0.299 0.015 12 4 no 0.344 0 0
1 54 GLU QG 144 no 72.0 51.4 0.317 0.616 0.300 4 1 yes 1.120 2 8
1 55 PHE QB 104 no 100.0 83.1 0.090 0.109 0.018 8 4 no 0.000 0 0
1 55 PHE QD 111 no 100.0 98.9 3.062 3.095 0.033 7 3 no 0.121 0 0
1 55 PHE QE 171 no 100.0 100.0 2.319 2.319 0.000 2 1 no 0.000 0 0
1 56 CYS QB 89 no 96.0 96.7 0.165 0.171 0.006 9 0 no 0.374 0 0
1 57 ASN QB 96 no 100.0 97.2 0.589 0.606 0.017 9 4 no 0.197 0 0
1 57 ASN QD 103 no 100.0 99.6 0.185 0.186 0.001 8 4 no 0.125 0 0
1 58 ILE QG 153 no 100.0 99.9 0.118 0.118 0.000 3 0 no 0.043 0 0
1 59 LEU QB 46 no 100.0 71.0 0.164 0.231 0.067 13 7 no 0.222 0 0
1 59 LEU QD 1 no 100.0 64.5 23.182 35.935 12.754 50 26 yes 2.482 12 28
1 60 SER QB 156 no 60.0 16.4 0.044 0.265 0.222 3 1 no 0.283 0 0
1 61 ARG QB 98 no 100.0 83.7 0.306 0.365 0.059 9 5 no 0.374 0 0
1 61 ARG QD 176 no 24.0 62.0 0.053 0.085 0.032 2 2 no 0.374 0 0
1 61 ARG QG 81 yes 80.0 78.3 1.980 2.528 0.548 10 4 yes 1.694 5 5
1 62 VAL QG 11 no 100.0 99.3 15.050 15.160 0.109 34 16 no 0.252 0 0
1 63 LEU QB 143 yes 100.0 100.0 0.796 0.796 0.000 4 1 no 0.000 0 0
1 63 LEU QD 60 no 100.0 80.3 2.945 3.667 0.721 12 8 no 0.265 0 0
1 64 SER QB 167 yes 80.0 54.2 0.321 0.593 0.272 2 0 no 0.898 0 10
1 65 ARG QB 95 yes 100.0 96.6 0.277 0.287 0.010 9 4 no 0.319 0 0
1 65 ARG QD 85 yes 92.0 89.0 1.413 1.588 0.175 10 5 no 0.979 0 3
1 65 ARG QG 155 no 96.0 95.1 0.713 0.749 0.036 3 1 no 0.715 0 2
1 67 ARG QB 166 no 64.0 100.0 0.320 0.320 0.000 2 0 no 0.033 0 0
1 67 ARG QD 165 no 88.0 89.9 0.984 1.095 0.110 2 0 yes 1.071 1 4
1 67 ARG QG 181 no 100.0 78.2 0.082 0.104 0.023 1 0 no 0.594 0 7
1 68 SER QB 65 no 96.0 94.3 1.094 1.160 0.066 11 4 no 0.525 0 2
1 69 ARG QB 124 yes 76.0 43.1 0.445 1.032 0.588 6 3 yes 0.564 0 15
1 69 ARG QD 110 no 100.0 2.2 0.022 1.032 1.009 7 3 yes 1.097 3 8
1 69 ARG QG 64 no 100.0 42.4 0.048 0.113 0.065 11 3 no 0.358 0 0
1 70 PRO QB 87 no 100.0 84.4 0.173 0.205 0.032 10 8 no 0.188 0 0
1 70 PRO QD 34 yes 100.0 88.3 0.232 0.263 0.031 15 9 no 0.188 0 0
1 70 PRO QG 50 yes 100.0 99.8 2.850 2.855 0.005 13 8 no 0.121 0 0
1 72 LYS QB 129 yes 100.0 60.2 0.967 1.605 0.638 5 1 yes 0.846 0 25
1 72 LYS QD 180 no 52.0 36.8 0.078 0.211 0.134 1 0 no 0.719 0 7
1 72 LYS QG 116 no 100.0 92.7 0.248 0.268 0.020 6 1 no 0.217 0 0
1 73 LEU QB 31 no 100.0 90.4 0.834 0.923 0.088 15 8 no 0.180 0 0
1 73 LEU QD 5 no 100.0 78.7 36.116 45.902 9.786 39 23 no 0.351 0 0
1 74 TYR QB 41 yes 100.0 84.6 3.357 3.968 0.611 14 8 yes 0.814 0 19
1 74 TYR QD 123 no 100.0 64.4 5.118 7.948 2.830 6 3 yes 1.746 19 30
1 74 TYR QE 160 no 88.0 48.3 4.143 8.572 4.428 3 2 yes 2.340 24 38
1 75 VAL QG 19 no 100.0 93.6 42.749 45.690 2.941 20 9 yes 1.842 25 48
1 76 TYR QB 67 no 100.0 89.9 2.500 2.782 0.282 11 5 no 0.456 0 0
1 76 TYR QD 105 yes 100.0 80.5 22.658 28.156 5.497 8 5 no 0.130 0 0
1 76 TYR QE 118 yes 100.0 100.0 32.563 32.563 0.000 6 2 no 0.000 0 0
1 77 ILE QG 29 no 100.0 100.0 0.066 0.066 0.000 15 5 no 0.000 0 0
1 78 ASN QB 49 yes 100.0 96.4 0.423 0.439 0.016 13 8 no 0.166 0 0
1 78 ASN QD 23 no 96.0 97.9 1.904 1.944 0.040 17 6 no 0.668 0 1
1 79 GLU QB 109 no 96.0 83.4 0.350 0.419 0.070 7 3 yes 1.010 1 3
1 79 GLU QG 122 no 96.0 90.3 0.375 0.415 0.040 6 3 no 0.554 0 1
1 80 LEU QB 84 yes 100.0 99.6 0.144 0.144 0.001 10 5 no 0.055 0 0
1 80 LEU QD 13 no 100.0 97.9 19.514 19.938 0.423 29 21 no 0.289 0 0
1 81 CYS QB 52 no 88.0 40.2 0.025 0.063 0.038 12 4 no 0.272 0 0
1 83 VAL QG 12 no 100.0 93.3 31.744 34.037 2.293 30 6 yes 0.986 0 26
1 84 LEU QB 27 no 100.0 98.5 1.664 1.690 0.025 16 9 no 0.415 0 0
1 84 LEU QD 2 no 100.0 87.4 32.224 36.884 4.659 44 23 no 0.248 0 0
1 85 LYS QB 75 no 100.0 89.1 0.303 0.340 0.037 10 2 no 0.242 0 0
1 85 LYS QD 179 no 28.0 45.6 0.017 0.036 0.020 1 0 no 0.546 0 1
1 85 LYS QG 164 no 100.0 100.0 1.025 1.025 0.000 2 0 no 0.030 0 0
1 87 HIS QB 91 no 96.0 86.0 0.195 0.226 0.032 9 2 no 0.169 0 0
1 88 SER QB 20 no 32.0 17.0 0.277 1.626 1.349 18 4 yes 1.760 13 27
1 91 LYS QB 142 no 80.0 46.9 0.384 0.818 0.434 4 1 yes 1.519 4 9
1 92 LYS QB 141 no 72.0 43.1 0.039 0.090 0.051 4 1 no 0.574 0 2
1 92 LYS QD 178 no 68.0 28.5 0.114 0.399 0.286 1 0 yes 1.180 6 9
1 93 LEU QB 132 no 60.0 26.8 0.263 0.980 0.717 5 2 yes 1.742 5 12
1 93 LEU QD 159 no 44.0 28.2 0.270 0.957 0.687 3 2 yes 1.265 9 9
1 94 ASN QB 128 no 100.0 94.5 0.073 0.077 0.004 5 1 no 0.146 0 0
1 94 ASN QD 185 no 60.0 28.0 0.221 0.787 0.566 1 1 no 0.537 0 1
2 3 GLN QB 127 no 72.0 72.5 0.214 0.295 0.081 5 1 no 0.362 0 0
2 3 GLN QE 158 yes 80.0 77.3 2.247 2.906 0.659 3 2 yes 1.712 7 10
2 3 GLN QG 121 no 72.0 65.8 1.689 2.566 0.877 6 3 yes 2.688 6 16
2 4 GLU QB 83 no 72.0 43.4 0.034 0.079 0.045 10 5 no 0.292 0 0
2 5 ASP QB 21 no 40.0 15.5 0.079 0.508 0.429 18 6 no 0.942 0 13
2 6 SER QB 48 no 52.0 36.4 0.074 0.202 0.129 13 8 no 0.615 0 6
2 7 ASP QB 59 no 76.0 43.2 0.422 0.978 0.555 12 8 no 0.942 0 20
2 8 SER QB 33 no 52.0 6.9 0.020 0.293 0.273 15 9 no 0.600 0 11
2 9 GLU QB 25 yes 92.0 82.0 1.012 1.233 0.222 17 7 no 0.723 0 6
2 9 GLU QG 140 no 56.0 4.0 0.018 0.451 0.433 4 0 yes 1.011 1 15
2 10 LEU QB 15 no 100.0 67.3 2.811 4.175 1.364 22 9 yes 1.048 1 10
2 10 LEU QD 3 no 100.0 98.2 25.790 26.255 0.465 40 16 no 0.548 0 2
2 11 GLU QB 152 no 100.0 97.2 1.136 1.169 0.033 3 0 no 0.196 0 0
2 11 GLU QG 117 no 100.0 59.2 3.573 6.038 2.466 6 2 yes 1.613 25 25
2 12 GLN QB 108 no 100.0 97.8 0.997 1.020 0.023 7 3 no 0.138 0 0
2 12 GLN QE 102 no 100.0 97.0 1.104 1.138 0.034 8 4 no 0.440 0 0
2 12 GLN QG 94 no 100.0 99.2 3.757 3.789 0.032 9 4 no 0.160 0 0
2 13 TYR QB 106 no 100.0 87.9 0.058 0.067 0.008 7 2 no 0.368 0 0
2 13 TYR QD 56 no 100.0 100.0 35.949 35.959 0.010 12 6 no 0.111 0 0
2 13 TYR QE 93 no 100.0 99.9 32.911 32.949 0.038 9 4 no 0.347 0 0
2 14 PHE QB 16 no 100.0 38.9 1.302 3.347 2.045 22 10 yes 1.684 25 25
2 14 PHE QD 66 no 100.0 99.9 16.770 16.786 0.016 11 5 no 0.226 0 0
2 14 PHE QE 120 no 100.0 99.1 34.460 34.762 0.302 6 3 no 0.548 0 2
2 17 ARG QB 62 yes 88.0 53.6 0.339 0.633 0.294 11 2 yes 1.029 3 7
2 17 ARG QD 101 no 32.0 22.3 0.157 0.705 0.548 8 3 yes 1.452 5 15
2 17 ARG QG 115 no 88.0 89.4 3.286 3.678 0.391 6 1 yes 0.772 0 20
2 18 TRP QB 90 yes 100.0 99.9 1.002 1.003 0.001 9 1 no 0.000 0 0
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