NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415019 |
2d82   |
6960 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d82
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 242
_Stereo_assign_list.Swap_count 51
_Stereo_assign_list.Swap_percentage 21.1
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 18.2
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 632.525
_Stereo_assign_list.Total_e_high_states 1397.451
_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 2 SER QB 242 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 HIS QB 194 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 4 MET QB 216 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 4 MET QG 215 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 5 ARG QB 212 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 5 ARG QD 223 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 5 ARG QG 224 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 6 LYS QB 222 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 6 LYS QD 238 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 6 LYS QE 237 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 6 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 7 LYS QB 180 no 100.0 99.7 4.281 4.296 0.014 10 6 no 0.120 0 0
1 7 LYS QD 191 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 7 LYS QE 123 yes 100.0 100.0 3.021 3.021 0.000 16 12 no 0.000 0 0
1 7 LYS QG 95 yes 100.0 29.7 1.593 5.357 3.764 18 11 no 0.278 0 0
1 8 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 9 PHE QB 119 yes 100.0 99.7 2.867 2.876 0.010 16 9 no 0.098 0 0
1 9 PHE QD 35 no 100.0 47.6 3.755 7.891 4.135 30 19 yes 1.035 1 2
1 9 PHE QE 41 no 100.0 69.9 18.817 26.906 8.089 28 22 yes 1.902 3 3
1 10 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 17 10 no 0.000 0 0
1 10 LYS QD 227 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 10 LYS QE 217 yes 100.0 75.2 0.135 0.180 0.045 7 7 no 0.211 0 0
1 10 LYS QG 184 no 100.0 0.0 0.000 0.000 0.000 10 9 no 0.000 0 0
1 11 PRO QB 188 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 11 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 26 18 no 0.000 0 0
1 11 PRO QG 214 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 12 GLU QB 219 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 12 GLU QG 231 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 13 GLU QB 67 yes 100.0 86.2 0.129 0.150 0.021 22 11 no 0.000 0 0
1 13 GLU QG 182 yes 100.0 48.2 0.442 0.917 0.475 10 7 no 0.211 0 0
1 14 LEU QB 53 no 100.0 0.0 0.000 2.026 2.026 25 10 no 0.000 0 0
1 14 LEU QD 2 yes 100.0 44.0 2.566 5.835 3.269 88 52 yes 1.033 1 2
1 15 ARG QB 157 yes 100.0 100.0 0.101 0.101 0.000 12 5 no 0.000 0 0
1 15 ARG QD 102 no 100.0 100.0 0.129 0.129 0.000 17 8 no 0.000 0 0
1 15 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 16 GLN QB 201 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 16 GLN QE 187 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 16 GLN QG 199 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 18 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 24 15 no 0.000 0 0
1 18 LEU QD 7 no 100.0 100.0 0.833 0.833 0.000 69 35 no 0.000 0 0
1 19 MET QB 120 no 100.0 0.0 0.000 0.000 0.000 16 11 no 0.000 0 0
1 19 MET QG 86 yes 100.0 2.9 1.177 40.960 39.784 19 10 yes 3.928 3 3
1 20 PRO QB 105 no 100.0 100.0 0.024 0.024 0.000 17 10 no 0.000 0 0
1 20 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 32 21 no 0.000 0 0
1 20 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 13 9 no 0.000 0 0
1 22 LEU QB 85 no 100.0 0.0 0.000 10.594 10.594 19 8 yes 2.509 2 2
1 22 LEU QD 12 yes 100.0 51.9 22.010 42.400 20.390 52 29 yes 0.661 0 1
1 23 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 23 GLU QG 92 no 100.0 9.3 4.087 43.871 39.784 18 8 yes 2.909 3 3
1 25 LEU QB 79 no 100.0 100.0 0.004 0.004 0.000 20 10 no 0.000 0 0
1 25 LEU QD 9 no 100.0 100.0 0.386 0.386 0.000 65 38 no 0.282 0 0
1 26 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
1 26 TYR QD 56 yes 100.0 30.3 7.973 26.285 18.311 25 17 yes 4.158 2 2
1 26 TYR QE 16 yes 100.0 93.1 210.271 225.788 15.518 42 34 yes 2.818 3 6
1 27 ARG QB 168 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 27 ARG QD 172 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 27 ARG QG 134 no 100.0 100.0 0.531 0.531 0.000 14 4 no 0.000 0 0
1 28 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 28 GLN QE 234 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 28 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 29 ASP QB 155 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 30 PRO QB 204 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 30 PRO QD 208 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 30 PRO QG 163 no 100.0 100.0 0.061 0.061 0.000 12 7 no 0.000 0 0
1 31 GLU QB 225 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 31 GLU QG 175 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 32 SER QB 179 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 33 LEU QB 63 no 100.0 100.0 0.066 0.066 0.000 23 11 no 0.256 0 0
1 33 LEU QD 17 no 100.0 99.0 3.319 3.351 0.032 41 20 no 0.179 0 0
1 34 PRO QB 137 no 100.0 0.0 0.000 11.108 11.108 14 8 yes 0.790 0 1
1 34 PRO QD 128 yes 100.0 46.7 5.303 11.360 6.057 15 11 no 0.000 0 0
1 34 PRO QG 140 no 100.0 14.7 1.453 9.859 8.405 14 9 no 0.000 0 0
1 35 PHE QB 73 no 100.0 78.7 1.247 1.585 0.338 21 14 yes 0.581 0 1
1 35 PHE QD 43 yes 100.0 31.9 6.701 21.000 14.299 27 12 yes 2.543 2 2
1 35 PHE QE 32 yes 100.0 20.5 8.307 40.581 32.274 31 16 yes 3.057 4 6
1 36 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 17 10 no 0.000 0 0
1 36 ARG QD 25 no 100.0 0.0 0.000 0.174 0.174 36 28 no 0.179 0 0
1 36 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 22 15 no 0.000 0 0
1 36 ARG QH1 229 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 37 GLN QB 136 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 37 GLN QE 186 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 37 GLN QG 181 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 38 PRO QB 176 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 PRO QD 162 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 38 PRO QG 221 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 39 VAL QG 15 yes 100.0 100.0 13.984 13.986 0.002 50 21 yes 2.854 1 1
1 40 ASP QB 100 no 100.0 100.0 0.096 0.096 0.000 17 7 no 0.309 0 0
1 41 PRO QB 55 no 100.0 100.0 1.296 1.296 0.000 25 16 no 0.000 0 0
1 41 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.000 0 0
1 41 PRO QG 28 yes 100.0 74.9 3.258 4.351 1.093 33 21 yes 1.045 1 1
1 42 GLN QB 210 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 42 GLN QE 236 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 42 GLN QG 190 no 100.0 23.0 0.326 1.418 1.093 9 6 yes 0.632 0 1
1 43 LEU QB 203 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 43 LEU QD 78 yes 100.0 96.8 4.314 4.454 0.141 20 6 no 0.375 0 0
1 44 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 44 LEU QD 24 yes 100.0 84.6 0.859 1.015 0.156 36 8 no 0.309 0 0
1 45 GLY QA 241 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ILE QG 174 no 100.0 0.0 0.000 1.410 1.410 10 0 yes 0.950 0 2
1 47 PRO QB 200 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 47 PRO QD 132 yes 100.0 100.0 0.214 0.214 0.000 14 4 no 0.000 0 0
1 47 PRO QG 211 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 48 ASP QB 173 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 49 TYR QB 125 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 49 TYR QD 160 yes 100.0 92.8 7.530 8.118 0.587 12 6 no 0.468 0 0
1 49 TYR QE 23 yes 100.0 75.2 64.560 85.861 21.300 38 26 yes 3.938 4 6
1 50 PHE QB 171 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 50 PHE QD 72 no 100.0 100.0 26.951 26.963 0.011 21 14 no 0.105 0 0
1 50 PHE QE 209 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 51 ASP QB 153 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 52 ILE QG 45 no 100.0 0.0 0.000 25.706 25.706 26 6 no 0.000 0 0
1 53 VAL QG 8 yes 100.0 81.2 4.817 5.932 1.114 68 33 no 0.257 0 0
1 54 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.000 0 0
1 54 LYS QD 226 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 54 LYS QE 235 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 54 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 17 12 no 0.000 0 0
1 55 ASN QB 97 yes 100.0 100.0 0.154 0.154 0.000 18 12 no 0.000 0 0
1 55 ASN QD 139 no 100.0 0.0 0.000 0.000 0.000 14 9 no 0.000 0 0
1 56 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 26 19 no 0.000 0 0
1 56 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 32 22 no 0.000 0 0
1 56 PRO QG 36 no 100.0 95.8 0.038 0.039 0.002 30 21 no 0.000 0 0
1 57 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 57 MET QG 185 no 100.0 100.0 0.004 0.004 0.000 9 4 no 0.000 0 0
1 58 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 59 LEU QB 38 yes 100.0 8.7 0.714 8.173 7.459 29 15 yes 0.714 0 1
1 59 LEU QD 1 no 100.0 82.5 12.053 14.602 2.549 88 48 no 0.408 0 0
1 60 SER QB 198 no 100.0 0.0 0.000 0.592 0.592 8 2 yes 0.703 0 1
1 62 ILE QG 70 yes 100.0 25.4 3.743 14.741 10.998 21 3 yes 3.156 1 2
1 63 LYS QB 178 no 100.0 81.0 1.498 1.850 0.351 10 6 no 0.278 0 0
1 63 LYS QD 207 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 63 LYS QE 161 yes 100.0 39.7 0.665 1.675 1.010 12 7 yes 0.729 0 1
1 63 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 64 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0
1 64 ARG QD 202 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 18 5 no 0.000 0 0
1 65 LYS QB 145 no 100.0 100.0 0.000 0.000 0.000 13 5 no 0.022 0 0
1 65 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 18 7 no 0.000 0 0
1 65 LYS QE 149 no 100.0 0.0 0.000 0.000 0.000 13 9 no 0.000 0 0
1 65 LYS QG 159 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 66 LEU QB 46 no 100.0 0.0 0.000 47.767 47.767 26 11 yes 1.947 2 4
1 66 LEU QD 6 no 100.0 29.6 7.076 23.891 16.815 75 48 yes 1.005 1 4
1 67 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 69 GLY QA 197 no 100.0 0.0 0.000 0.334 0.334 8 2 no 0.474 0 0
1 70 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 19 7 no 0.000 0 0
1 70 GLN QE 156 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 70 GLN QG 91 no 100.0 99.8 0.202 0.202 0.000 18 8 no 0.022 0 0
1 71 TYR QB 154 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.045 0 0
1 71 TYR QD 126 yes 100.0 92.2 112.903 122.451 9.548 15 8 yes 1.157 1 2
1 71 TYR QE 239 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 72 GLN QB 170 yes 100.0 84.3 1.012 1.201 0.189 11 4 no 0.435 0 0
1 72 GLN QE 228 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 72 GLN QG 165 yes 100.0 64.7 1.761 2.724 0.963 12 8 no 0.474 0 0
1 73 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 73 GLU QG 82 no 100.0 0.0 0.000 7.924 7.924 19 6 yes 2.001 2 2
1 74 PRO QB 164 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 74 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 22 15 no 0.000 0 0
1 74 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.000 0 0
1 75 TRP QB 64 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.000 0 0
1 76 GLN QB 218 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 GLN QG 193 yes 100.0 100.0 1.235 1.235 0.000 8 0 no 0.000 0 0
1 77 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 27 18 no 0.000 0 0
1 77 TYR QD 20 no 100.0 26.7 12.392 46.396 34.004 39 23 yes 1.931 1 1
1 77 TYR QE 18 no 100.0 47.6 10.201 21.440 11.239 41 21 yes 2.609 3 3
1 78 VAL QG 5 no 100.0 71.8 1.782 2.482 0.700 78 32 no 0.000 0 0
1 79 ASP QB 152 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 80 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 81 VAL QG 4 yes 100.0 95.4 7.090 7.430 0.340 82 38 yes 0.517 0 1
1 82 TRP QB 39 no 100.0 0.0 0.000 0.000 0.000 28 3 no 0.000 0 0
1 83 LEU QB 42 no 100.0 100.0 0.133 0.133 0.000 27 10 no 0.000 0 0
1 83 LEU QD 13 yes 100.0 100.0 0.822 0.822 0.000 51 24 no 0.000 0 0
1 84 MET QB 192 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 MET QG 166 no 100.0 100.0 1.367 1.367 0.000 11 1 no 0.000 0 0
1 85 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 19 5 no 0.000 0 0
1 85 PHE QD 22 yes 100.0 2.0 0.652 33.436 32.783 38 14 yes 1.896 3 4
1 85 PHE QE 29 yes 100.0 69.3 18.796 27.121 8.325 32 20 yes 1.797 3 5
1 86 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 86 ASN QD 177 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 87 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 89 TRP QB 143 yes 100.0 90.9 2.167 2.384 0.216 13 2 no 0.465 0 0
1 90 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 90 LEU QD 57 no 100.0 100.0 0.691 0.692 0.000 24 7 no 0.018 0 0
1 91 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 91 TYR QD 40 yes 100.0 32.6 9.961 30.530 20.569 28 12 yes 2.563 5 6
1 91 TYR QE 27 yes 100.0 23.5 11.354 48.232 36.878 33 15 yes 2.473 8 15
1 92 ASN QB 195 no 100.0 50.3 0.088 0.174 0.087 8 1 no 0.000 0 0
1 93 ARG QB 196 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 93 ARG QD 213 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 93 ARG QG 233 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 94 LYS QB 138 no 100.0 0.0 0.000 0.000 0.000 14 9 no 0.000 0 0
1 94 LYS QD 206 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 94 LYS QE 148 yes 100.0 11.0 2.343 21.323 18.980 13 9 yes 3.072 2 2
1 94 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 96 SER QB 230 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 19 12 no 0.000 0 0
1 97 ARG QD 98 yes 100.0 39.2 0.285 0.727 0.442 18 13 no 0.000 0 0
1 97 ARG QG 74 no 100.0 100.0 0.387 0.387 0.000 21 15 no 0.000 0 0
1 98 VAL QG 99 no 100.0 69.2 3.742 5.410 1.667 17 4 yes 0.573 0 1
1 99 TYR QB 110 yes 100.0 100.0 0.318 0.318 0.000 16 4 no 0.000 0 0
1 99 TYR QD 115 no 100.0 33.6 5.257 15.629 10.372 16 7 yes 3.028 1 1
1 99 TYR QE 232 yes 100.0 3.8 0.370 9.809 9.439 4 2 yes 2.436 1 1
1 100 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 17 9 no 0.000 0 0
1 100 LYS QD 189 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 100 LYS QE 205 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 100 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 22 11 no 0.000 0 0
1 101 PHE QB 71 no 100.0 0.0 0.000 0.096 0.096 21 7 no 0.310 0 0
1 101 PHE QD 21 no 100.0 59.8 39.913 66.706 26.792 39 25 yes 2.899 3 7
1 101 PHE QE 94 no 100.0 81.3 0.233 0.287 0.054 18 11 no 0.188 0 0
1 102 CYS QB 50 no 100.0 100.0 0.034 0.034 0.000 25 2 no 0.000 0 0
1 103 SER QB 130 no 100.0 100.0 0.076 0.076 0.000 14 0 no 0.275 0 0
1 104 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 16 9 no 0.000 0 0
1 104 LYS QD 121 no 100.0 0.0 0.000 0.667 0.667 16 12 yes 0.742 0 1
1 104 LYS QE 183 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 104 LYS QG 75 yes 100.0 100.0 0.643 0.643 0.000 21 16 no 0.000 0 0
1 105 LEU QB 47 no 100.0 0.0 0.000 0.582 0.582 26 13 no 0.000 0 0
1 105 LEU QD 3 no 100.0 86.0 19.027 22.134 3.108 83 47 yes 1.517 2 3
1 107 GLU QB 158 no 100.0 100.0 0.390 0.390 0.000 12 6 no 0.000 0 0
1 107 GLU QG 169 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 108 VAL QG 14 yes 100.0 100.0 5.224 5.224 0.000 51 29 no 0.000 0 0
1 109 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 29 15 no 0.000 0 0
1 109 PHE QD 19 yes 100.0 57.5 10.891 18.931 8.040 39 19 yes 1.526 3 5
1 109 PHE QE 26 yes 100.0 49.4 5.254 10.632 5.378 34 17 yes 0.970 0 1
1 110 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 25 7 no 0.000 0 0
1 110 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 30 7 no 0.000 0 0
1 111 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 19 8 no 0.000 0 0
1 111 GLN QG 112 yes 100.0 100.0 0.457 0.457 0.000 16 6 no 0.000 0 0
1 112 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 25 5 no 0.000 0 0
1 112 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 18 7 no 0.000 0 0
1 113 ILE QG 124 no 100.0 100.0 0.439 0.439 0.000 15 5 no 0.000 0 0
1 114 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 25 12 no 0.000 0 0
1 115 PRO QB 80 no 100.0 100.0 0.038 0.038 0.000 20 13 no 0.000 0 0
1 115 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 31 19 no 0.000 0 0
1 115 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 15 13 no 0.000 0 0
1 116 VAL QG 11 yes 100.0 100.0 3.314 3.314 0.000 52 14 no 0.000 0 0
1 117 MET QB 142 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 117 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 24 9 no 0.000 0 0
1 118 GLN QB 167 no 100.0 100.0 0.106 0.106 0.000 11 2 no 0.000 0 0
1 118 GLN QE 220 yes 100.0 37.1 0.617 1.666 1.049 6 3 yes 1.024 1 1
1 118 GLN QG 111 yes 100.0 56.1 3.348 5.967 2.619 16 5 yes 1.199 2 2
1 119 SER QB 114 no 100.0 99.8 0.070 0.070 0.000 16 7 no 0.264 0 0
1 120 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 24 11 no 0.000 0 0
1 120 LEU QD 10 yes 100.0 96.3 1.797 1.867 0.070 62 30 no 0.264 0 0
1 121 GLY QA 240 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
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