NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383570 |
1k0x   |
5220 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k0x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 185
_Stereo_assign_list.Swap_count 49
_Stereo_assign_list.Swap_percentage 26.5
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 15.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 116.446
_Stereo_assign_list.Total_e_high_states 711.851
_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 1 MET QB 174 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 1 MET QG 173 no 10.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 2 GLY QA 59 yes 100.0 95.8 0.397 0.415 0.017 23 21 no 0.260 0 0
1 3 PRO QB 30 yes 90.0 4.0 0.646 16.185 15.539 28 22 no 0.410 0 0
1 3 PRO QD 52 no 100.0 73.4 0.911 1.241 0.330 24 24 no 0.410 0 0
1 3 PRO QG 58 no 100.0 98.3 0.503 0.512 0.009 23 20 no 0.168 0 0
1 4 MET QB 108 yes 85.0 83.5 1.118 1.338 0.220 14 11 yes 1.162 2 3
1 4 MET QG 79 no 65.0 9.3 0.209 2.250 2.041 18 10 yes 1.796 14 22
1 5 PRO QB 113 no 55.0 2.6 0.001 0.038 0.037 13 10 no 0.000 0 0
1 5 PRO QD 47 no 100.0 70.1 3.283 4.686 1.403 24 14 yes 1.330 3 4
1 5 PRO QG 119 no 5.0 100.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 6 LYS QB 70 no 70.0 25.6 0.035 0.137 0.102 19 8 no 0.708 0 5
1 6 LYS QD 160 no 45.0 43.3 0.012 0.029 0.016 3 3 no 0.329 0 0
1 6 LYS QE 170 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 LYS QG 66 no 90.0 65.4 0.370 0.565 0.196 20 11 no 0.426 0 0
1 7 LEU QB 63 yes 85.0 46.8 0.355 0.759 0.403 21 14 yes 1.150 2 3
1 7 LEU QD 8 no 75.0 30.8 2.509 8.146 5.637 42 18 yes 3.020 25 38
1 9 ASP QB 133 no 90.0 94.6 0.003 0.003 0.000 7 0 no 0.212 0 0
1 10 ARG QB 54 yes 100.0 95.2 0.395 0.415 0.020 23 12 no 0.190 0 0
1 10 ARG QD 68 no 70.0 28.9 0.114 0.394 0.280 20 13 no 0.482 0 0
1 10 ARG QG 124 no 20.0 11.3 0.000 0.000 0.000 11 7 no 0.026 0 0
1 11 LYS QB 121 no 100.0 100.0 0.015 0.015 0.000 12 11 no 0.544 0 1
1 11 LYS QD 31 yes 95.0 85.2 1.583 1.857 0.274 28 26 no 0.544 0 1
1 11 LYS QE 114 yes 75.0 86.7 0.194 0.224 0.030 13 12 no 0.478 0 0
1 11 LYS QG 100 no 100.0 99.2 0.017 0.018 0.000 14 1 no 0.537 0 1
1 12 LEU QB 36 yes 100.0 92.5 0.123 0.133 0.010 26 11 no 0.176 0 0
1 12 LEU QD 10 no 65.0 64.5 4.710 7.301 2.591 40 25 yes 1.849 9 26
1 13 CYS QB 38 yes 100.0 100.0 0.725 0.725 0.000 25 9 no 0.040 0 0
1 15 ASP QB 117 no 60.0 38.7 0.024 0.062 0.038 12 5 no 0.432 0 0
1 16 GLN QB 159 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 16 GLN QE 127 no 100.0 99.9 0.520 0.520 0.000 10 9 no 0.044 0 0
1 16 GLN QG 158 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 17 GLU QB 84 yes 100.0 49.0 0.868 1.772 0.904 17 9 no 0.094 0 0
1 17 GLU QG 185 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 CYS QB 156 no 80.0 88.0 0.030 0.034 0.004 3 2 no 0.144 0 0
1 19 SER QB 96 no 65.0 68.8 0.134 0.194 0.060 15 7 no 0.629 0 8
1 20 HIS QB 115 no 100.0 97.6 0.024 0.025 0.001 12 4 no 0.163 0 0
1 21 PRO QB 7 no 100.0 36.7 2.941 8.016 5.076 44 32 no 0.564 0 1
1 21 PRO QD 65 no 100.0 98.7 3.977 4.030 0.054 21 19 no 0.455 0 0
1 21 PRO QG 41 yes 85.0 22.1 0.362 1.642 1.280 25 19 no 0.209 0 0
1 22 ILE QG 21 no 100.0 100.0 0.000 0.000 0.000 31 9 no 0.015 0 0
1 23 SER QB 184 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 MET QB 72 no 15.0 30.3 0.023 0.075 0.052 19 10 yes 1.182 1 1
1 24 MET QG 51 yes 100.0 96.7 1.672 1.729 0.057 24 17 no 0.468 0 0
1 26 VAL QG 22 yes 100.0 98.0 11.100 11.329 0.229 31 14 no 0.000 0 0
1 28 LEU QB 149 yes 100.0 85.8 0.546 0.637 0.090 4 3 no 0.133 0 0
1 28 LEU QD 17 no 40.0 15.4 0.111 0.717 0.607 32 15 yes 1.283 7 17
1 29 GLN QB 75 no 90.0 97.0 0.012 0.012 0.000 19 13 no 0.234 0 0
1 29 GLN QE 49 no 100.0 98.7 0.197 0.200 0.003 24 15 no 0.094 0 0
1 29 GLN QG 131 no 40.0 90.2 0.000 0.000 0.000 8 7 no 0.018 0 0
1 31 TYR QB 32 yes 100.0 46.6 0.102 0.220 0.117 27 10 no 0.058 0 0
1 31 TYR QD 37 yes 100.0 94.7 11.466 12.112 0.646 26 13 yes 0.955 0 20
1 31 TYR QE 27 yes 100.0 99.6 68.730 69.023 0.293 29 18 no 0.073 0 0
1 32 MET QB 163 yes 90.0 100.0 0.448 0.448 0.000 2 1 no 0.008 0 0
1 32 MET QG 111 no 80.0 68.4 0.053 0.077 0.024 13 0 no 0.209 0 0
1 34 PRO QB 86 yes 100.0 99.8 0.175 0.176 0.000 17 13 no 0.078 0 0
1 34 PRO QD 25 yes 100.0 35.0 8.236 23.502 15.266 30 20 no 0.093 0 0
1 34 PRO QG 35 yes 100.0 68.9 0.822 1.192 0.371 27 17 no 0.388 0 0
1 35 ASP QB 183 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 36 CYS QB 140 no 10.0 100.0 0.006 0.006 0.000 6 2 no 0.000 0 0
1 37 ARG QB 74 no 65.0 12.2 0.996 8.169 7.173 19 13 yes 2.462 3 5
1 37 ARG QD 99 yes 75.0 48.2 0.269 0.559 0.289 15 15 no 0.953 0 5
1 37 ARG QG 19 no 50.0 3.3 0.356 10.867 10.512 32 23 yes 3.078 17 26
1 38 PHE QB 42 yes 75.0 79.1 0.196 0.248 0.052 24 10 no 0.482 0 0
1 38 PHE QD 147 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 38 PHE QE 182 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 LEU QB 28 no 60.0 6.9 0.127 1.825 1.699 28 16 no 0.211 0 0
1 39 LEU QD 4 no 60.0 44.9 0.561 1.251 0.689 54 24 no 0.888 0 17
1 41 ILE QG 13 no 65.0 21.0 0.696 3.309 2.613 37 19 no 0.591 0 1
1 42 HIS QB 110 no 95.0 95.0 0.003 0.004 0.000 13 0 no 0.131 0 0
1 43 ARG QB 101 yes 95.0 99.4 0.972 0.977 0.005 14 2 no 0.229 0 0
1 43 ARG QG 94 no 90.0 78.9 0.168 0.213 0.045 15 5 no 0.414 0 0
1 44 GLY QA 116 yes 100.0 100.0 0.229 0.229 0.000 12 5 no 0.000 0 0
1 45 GLN QB 18 no 90.0 26.7 0.500 1.876 1.376 32 20 yes 1.901 8 13
1 45 GLN QE 132 no 5.0 0.0 0.000 1.226 1.226 8 8 no 0.162 0 0
1 45 GLN QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 VAL QG 6 no 100.0 97.8 6.368 6.512 0.144 53 31 yes 1.002 1 2
1 47 VAL QG 26 no 100.0 99.7 16.303 16.353 0.050 29 17 no 0.418 0 0
1 48 TYR QB 44 yes 100.0 99.7 1.194 1.197 0.003 24 11 no 0.097 0 0
1 48 TYR QD 157 yes 100.0 100.0 0.256 0.256 0.000 3 3 no 0.000 0 0
1 48 TYR QE 151 yes 100.0 97.5 1.200 1.231 0.031 4 4 no 0.000 0 0
1 49 VAL QG 3 no 100.0 99.1 2.335 2.356 0.021 64 36 no 0.472 0 0
1 50 PHE QB 73 no 100.0 90.4 0.019 0.020 0.002 19 12 no 0.094 0 0
1 50 PHE QD 76 no 100.0 100.0 10.362 10.363 0.000 19 14 no 0.032 0 0
1 50 PHE QE 69 no 100.0 100.0 28.208 28.208 0.000 20 14 no 0.032 0 0
1 51 SER QB 53 yes 100.0 98.6 1.147 1.163 0.016 23 12 no 0.544 0 1
1 52 LYS QB 23 no 75.0 60.5 0.039 0.065 0.026 31 20 no 0.373 0 0
1 52 LYS QD 64 no 95.0 99.9 0.122 0.122 0.000 21 17 no 0.024 0 0
1 52 LYS QE 80 yes 80.0 73.8 0.347 0.470 0.123 18 13 no 0.840 0 4
1 52 LYS QG 29 no 100.0 86.0 2.267 2.637 0.370 28 20 no 0.346 0 0
1 53 LEU QB 45 no 100.0 99.7 0.143 0.144 0.000 24 13 no 0.032 0 0
1 53 LEU QD 2 yes 100.0 83.8 25.275 30.149 4.874 68 44 yes 3.121 14 21
1 54 LYS QB 83 no 60.0 6.6 0.022 0.336 0.314 17 8 yes 1.198 1 8
1 54 LYS QD 136 no 35.0 18.6 0.117 0.630 0.513 7 4 no 0.846 0 1
1 54 LYS QE 181 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 LYS QG 169 no 95.0 52.6 0.029 0.054 0.026 2 2 no 0.000 0 0
1 55 GLY QA 128 no 80.0 56.5 0.021 0.037 0.016 9 1 no 0.333 0 0
1 56 ARG QB 126 no 60.0 2.1 0.009 0.423 0.414 10 7 no 0.863 0 8
1 56 ARG QD 180 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 56 ARG QG 148 no 90.0 28.6 0.001 0.005 0.004 4 3 no 0.282 0 0
1 57 GLY QA 60 no 95.0 95.2 1.515 1.591 0.076 21 9 no 0.634 0 1
1 58 ARG QB 85 no 45.0 10.5 0.003 0.033 0.029 17 13 no 0.416 0 0
1 58 ARG QD 155 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 58 ARG QG 55 no 80.0 75.8 0.105 0.138 0.033 23 13 no 0.448 0 0
1 59 LEU QB 139 no 100.0 100.0 0.001 0.001 0.000 7 7 no 0.000 0 0
1 59 LEU QD 106 no 35.0 82.4 0.162 0.197 0.035 14 6 no 0.834 0 1
1 60 PHE QB 123 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 60 PHE QD 150 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 PHE QE 144 yes 100.0 29.5 0.188 0.637 0.449 5 3 no 0.863 0 12
1 61 TRP QB 39 no 70.0 68.0 0.080 0.118 0.038 25 11 no 0.677 0 3
1 62 GLY QA 105 no 85.0 74.8 0.974 1.303 0.329 14 6 no 0.206 0 0
1 63 GLY QA 43 no 15.0 13.0 0.003 0.022 0.019 24 11 no 0.473 0 0
1 64 SER QB 179 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 65 VAL QG 24 no 55.0 21.6 1.088 5.041 3.953 30 16 yes 2.319 17 31
1 66 GLN QB 82 no 60.0 47.2 0.159 0.337 0.178 17 8 yes 1.006 1 6
1 66 GLN QE 98 no 100.0 91.6 0.313 0.342 0.029 15 12 no 0.444 0 0
1 66 GLN QG 178 no 85.0 97.1 0.035 0.036 0.001 1 1 no 0.414 0 0
1 67 GLY QA 154 no 95.0 61.1 0.000 0.001 0.000 3 2 no 0.064 0 0
1 68 ASP QB 177 no 100.0 70.9 0.075 0.105 0.031 1 1 no 0.362 0 0
1 69 TYR QB 168 no 100.0 34.6 0.009 0.025 0.016 2 2 no 0.299 0 0
1 69 TYR QE 172 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.076 0 0
1 70 TYR QB 104 no 60.0 37.6 0.018 0.048 0.030 14 4 no 0.299 0 0
1 70 TYR QE 153 no 85.0 56.4 0.061 0.108 0.047 3 1 no 0.362 0 0
1 71 GLY QA 135 no 80.0 76.7 0.010 0.012 0.003 7 3 no 0.376 0 0
1 72 ASP QB 122 no 55.0 52.5 0.045 0.086 0.041 11 2 no 0.171 0 0
1 73 LEU QB 167 no 70.0 13.7 0.000 0.000 0.000 2 2 no 0.090 0 0
1 73 LEU QD 88 no 50.0 51.6 0.786 1.524 0.738 16 10 yes 2.214 9 14
1 76 ARG QB 176 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 76 ARG QG 175 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 77 LEU QB 166 no 65.0 54.3 0.065 0.119 0.054 2 2 no 0.000 0 0
1 77 LEU QD 9 no 85.0 81.5 2.467 3.025 0.558 41 17 yes 1.594 6 6
1 78 GLY QA 107 no 95.0 89.8 0.375 0.418 0.043 14 7 no 0.519 0 1
1 79 TYR QB 62 yes 85.0 16.7 0.430 2.579 2.149 21 10 no 0.571 0 4
1 79 TYR QD 91 yes 85.0 70.3 1.718 2.444 0.726 16 13 no 0.169 0 0
1 79 TYR QE 109 yes 85.0 77.8 12.573 16.155 3.582 14 12 yes 2.617 12 13
1 80 PHE QB 67 yes 100.0 100.0 0.142 0.142 0.000 20 12 no 0.000 0 0
1 80 PHE QD 20 no 100.0 99.6 42.790 42.946 0.156 32 28 no 0.628 0 3
1 80 PHE QE 40 no 100.0 99.3 35.508 35.749 0.241 25 19 no 0.677 0 6
1 81 PRO QB 71 yes 100.0 97.8 1.161 1.186 0.026 19 10 no 0.070 0 0
1 81 PRO QD 56 yes 100.0 95.7 3.075 3.212 0.137 23 14 no 0.033 0 0
1 81 PRO QG 125 yes 100.0 100.0 4.748 4.748 0.000 10 7 no 0.019 0 0
1 82 SER QB 103 no 100.0 100.0 0.005 0.005 0.000 14 4 no 0.000 0 0
1 83 SER QB 134 no 80.0 54.1 0.008 0.015 0.007 7 1 no 0.182 0 0
1 84 ILE QG 12 no 100.0 16.3 0.658 4.036 3.379 37 18 no 0.532 0 1
1 85 VAL QG 1 no 100.0 99.9 11.009 11.019 0.011 70 35 no 0.152 0 0
1 86 ARG QB 46 no 55.0 23.3 0.152 0.653 0.501 24 14 yes 1.188 2 5
1 86 ARG QD 143 no 90.0 44.4 0.284 0.639 0.355 5 2 no 0.801 0 7
1 86 ARG QG 102 no 30.0 100.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 87 GLU QB 129 no 85.0 86.1 0.970 1.127 0.157 9 7 yes 1.224 1 2
1 87 GLU QG 14 no 60.0 20.9 0.098 0.469 0.371 34 16 no 0.982 0 6
1 88 ASP QB 145 no 45.0 2.5 0.001 0.023 0.022 4 0 no 0.228 0 0
1 89 GLN QB 165 no 45.0 63.0 0.090 0.143 0.053 2 2 no 0.444 0 0
1 89 GLN QE 118 no 100.0 94.2 0.746 0.792 0.046 12 7 no 0.444 0 0
1 89 GLN QG 162 no 20.0 70.0 0.019 0.028 0.008 2 1 no 0.220 0 0
1 91 LEU QB 137 no 100.0 99.0 0.195 0.197 0.002 7 6 no 0.072 0 0
1 91 LEU QD 5 yes 100.0 89.6 11.442 12.766 1.324 54 27 no 0.704 0 1
1 92 LYS QB 34 yes 95.0 81.0 0.291 0.359 0.068 27 14 no 0.455 0 0
1 92 LYS QD 97 no 65.0 24.5 0.023 0.093 0.070 15 10 no 0.341 0 0
1 92 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 93 PRO QB 50 yes 100.0 57.9 2.278 3.935 1.657 24 16 no 0.544 0 2
1 93 PRO QD 16 no 60.0 18.5 0.026 0.144 0.117 34 26 no 0.499 0 0
1 93 PRO QG 130 no 100.0 0.0 0.000 0.000 0.000 9 8 no 0.000 0 0
1 94 GLY QA 33 no 100.0 95.2 0.140 0.147 0.007 27 12 no 0.110 0 0
1 95 LYS QB 81 no 100.0 99.8 0.004 0.004 0.000 17 5 no 0.011 0 0
1 95 LYS QE 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 95 LYS QG 138 yes 100.0 99.6 1.521 1.527 0.007 7 7 no 0.237 0 0
1 96 VAL QG 48 no 100.0 99.8 14.471 14.501 0.029 24 15 no 0.251 0 0
1 97 ASP QB 112 yes 100.0 88.4 2.000 2.263 0.263 13 7 no 0.094 0 0
1 98 VAL QG 11 no 100.0 100.0 8.647 8.650 0.002 39 18 no 0.103 0 0
1 99 LYS QB 93 no 65.0 10.9 0.017 0.159 0.142 15 5 no 0.801 0 4
1 101 ASP QB 95 no 80.0 73.6 0.020 0.028 0.007 15 7 no 0.225 0 0
1 102 LYS QB 77 no 70.0 81.5 1.203 1.475 0.273 18 5 yes 1.409 14 25
1 102 LYS QG 61 no 60.0 30.7 0.206 0.672 0.465 21 10 yes 1.564 4 4
1 103 TRP QB 92 yes 100.0 96.9 0.269 0.278 0.009 15 3 no 0.163 0 0
1 104 ASP QB 87 no 65.0 26.4 0.001 0.004 0.003 16 5 no 0.129 0 0
1 105 PHE QB 89 yes 85.0 83.8 1.165 1.391 0.226 16 11 yes 1.176 2 5
1 105 PHE QD 146 no 50.0 24.9 0.386 1.550 1.164 4 2 yes 1.497 3 5
1 105 PHE QE 141 no 55.0 56.9 4.034 7.086 3.052 6 6 yes 2.238 8 13
1 106 TYR QB 142 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 106 TYR QD 57 yes 100.0 99.9 54.205 54.252 0.047 23 15 no 0.175 0 0
1 106 TYR QE 15 yes 100.0 98.9 136.038 137.523 1.485 34 26 yes 1.685 4 7
1 107 CYS QB 78 no 80.0 65.9 0.056 0.085 0.029 18 8 no 0.378 0 0
1 108 GLN QB 90 no 30.0 76.4 0.184 0.241 0.057 16 13 no 0.233 0 0
1 108 GLN QE 120 no 100.0 94.5 0.002 0.002 0.000 12 11 no 0.162 0 0
1 108 GLN QG 171 yes 85.0 36.3 0.188 0.519 0.331 1 0 yes 1.321 3 7
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