NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
540073 |
2lf8   |
17742 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lf8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 236
_Stereo_assign_list.Swap_count 88
_Stereo_assign_list.Swap_percentage 37.3
_Stereo_assign_list.Deassign_count 59
_Stereo_assign_list.Deassign_percentage 25.0
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 218.990
_Stereo_assign_list.Total_e_high_states 1379.136
_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 6 LEU QB 161 yes 100.0 99.6 2.280 2.290 0.010 6 3 no 0.212 0 0
1 6 LEU QD 12 no 100.0 99.1 16.594 16.741 0.147 30 11 no 0.444 0 0
1 7 LEU QB 105 yes 100.0 99.9 0.206 0.207 0.000 11 5 no 0.024 0 0
1 7 LEU QD 11 no 100.0 99.1 29.802 30.068 0.266 31 14 no 0.347 0 0
1 8 TRP QB 31 yes 100.0 99.4 1.728 1.738 0.010 19 6 no 0.219 0 0
1 9 ASP QB 231 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 TYR QB 73 no 100.0 99.7 1.424 1.429 0.005 14 4 no 0.080 0 0
1 10 TYR QD 68 no 100.0 100.0 45.270 45.284 0.014 15 11 no 0.160 0 0
1 10 TYR QE 46 no 100.0 99.8 66.073 66.199 0.126 17 10 no 0.602 0 3
1 11 VAL QG 8 no 100.0 96.6 23.878 24.728 0.850 32 16 no 0.163 0 0
1 12 TYR QB 72 yes 100.0 90.9 0.845 0.930 0.085 14 4 no 0.330 0 0
1 12 TYR QD 162 no 89.5 19.4 2.380 12.296 9.916 6 4 yes 2.657 50 57
1 12 TYR QE 160 no 52.6 8.2 1.097 13.393 12.296 6 3 yes 2.915 68 76
1 13 GLN QB 190 no 89.5 37.5 0.124 0.332 0.208 3 0 yes 1.225 2 5
1 13 GLN QE 182 no 100.0 94.3 0.347 0.368 0.021 4 2 no 0.369 0 0
1 13 GLN QG 223 no 42.1 62.7 0.035 0.056 0.021 2 2 no 0.369 0 0
1 14 LEU QB 85 yes 100.0 100.0 0.187 0.187 0.000 13 5 no 0.000 0 0
1 14 LEU QD 4 no 100.0 99.1 24.251 24.473 0.222 38 18 no 0.204 0 0
1 15 LEU QB 25 yes 100.0 100.0 1.381 1.381 0.000 20 6 no 0.000 0 0
1 15 LEU QD 1 no 100.0 93.9 50.325 53.623 3.298 46 20 yes 2.191 19 19
1 16 SER QB 216 no 68.4 55.4 0.177 0.320 0.143 2 0 yes 0.657 0 15
1 17 ASP QB 77 no 89.5 12.1 2.580 21.405 18.825 14 6 yes 2.963 4 6
1 18 SER QB 156 no 94.7 62.6 3.587 5.728 2.141 6 2 yes 1.659 3 4
1 19 ARG QB 26 yes 100.0 93.9 1.194 1.272 0.078 20 8 no 0.518 0 1
1 19 ARG QD 90 yes 78.9 54.1 1.293 2.391 1.099 13 8 yes 1.289 4 14
1 19 ARG QG 159 no 84.2 82.7 2.612 3.156 0.545 6 3 no 0.777 0 1
1 20 TYR QB 97 yes 89.5 90.0 0.311 0.346 0.035 12 6 no 0.012 0 0
1 20 TYR QD 67 yes 89.5 61.3 22.370 36.512 14.143 15 10 yes 3.985 14 18
1 20 TYR QE 80 yes 89.5 85.7 34.462 40.193 5.731 14 11 yes 2.468 13 18
1 21 GLU QB 91 yes 100.0 89.3 3.273 3.664 0.390 12 2 yes 1.018 1 3
1 21 GLU QG 199 yes 89.5 85.4 2.076 2.433 0.356 3 2 yes 1.294 2 3
1 22 ASN QB 119 no 42.1 25.1 0.023 0.092 0.069 10 6 no 0.451 0 0
1 22 ASN QD 152 no 100.0 94.2 0.693 0.735 0.043 7 6 no 0.265 0 0
1 23 PHE QB 55 yes 100.0 91.5 0.284 0.310 0.026 16 8 no 0.025 0 0
1 23 PHE QD 57 yes 94.7 59.4 19.774 33.316 13.541 16 10 yes 2.823 5 7
1 23 PHE QE 165 yes 94.7 97.3 27.353 28.103 0.749 6 5 yes 2.495 2 2
1 24 ILE QG 21 yes 100.0 25.1 1.160 4.618 3.458 21 9 no 0.205 0 0
1 25 ARG QB 178 no 100.0 97.6 0.502 0.514 0.012 4 1 no 0.439 0 0
1 25 ARG QD 198 no 26.3 89.9 0.090 0.100 0.010 3 2 no 0.439 0 0
1 25 ARG QG 194 no 78.9 63.3 0.022 0.034 0.013 3 1 no 0.392 0 0
1 26 TRP QB 35 yes 100.0 95.4 2.990 3.133 0.144 18 3 no 0.110 0 0
1 27 GLU QB 52 no 89.5 77.0 0.023 0.030 0.007 16 6 no 0.187 0 0
1 27 GLU QG 100 no 10.5 8.5 0.009 0.107 0.098 12 7 no 0.717 0 4
1 28 ASP QB 63 no 42.1 25.5 0.565 2.218 1.653 15 6 yes 1.315 3 21
1 29 LYS QB 66 yes 100.0 94.9 0.236 0.249 0.013 15 9 no 0.140 0 0
1 29 LYS QD 193 yes 89.5 87.1 0.559 0.642 0.083 3 1 yes 1.107 1 2
1 29 LYS QE 221 no 42.1 2.9 0.016 0.567 0.551 2 1 yes 1.584 2 12
1 29 LYS QG 28 yes 94.7 42.3 0.302 0.714 0.412 20 10 no 0.863 0 11
1 30 GLU QB 215 yes 100.0 95.0 0.137 0.144 0.007 2 0 no 0.261 0 0
1 30 GLU QG 230 no 89.5 85.9 0.236 0.275 0.039 1 0 no 0.643 0 2
1 31 SER QB 30 no 68.4 21.4 0.870 4.066 3.196 19 6 yes 1.265 12 20
1 32 LYS QB 20 yes 100.0 98.2 1.693 1.724 0.031 21 9 no 0.111 0 0
1 32 LYS QD 94 yes 94.7 96.7 0.364 0.377 0.013 12 5 no 0.273 0 0
1 32 LYS QE 229 no 47.4 54.9 0.097 0.177 0.080 1 0 no 0.716 0 7
1 32 LYS QG 29 no 100.0 99.6 4.540 4.560 0.020 19 6 no 0.182 0 0
1 33 ILE QG 33 yes 100.0 73.9 3.598 4.865 1.268 19 8 yes 1.242 9 11
1 34 PHE QB 38 yes 100.0 99.4 0.797 0.802 0.005 18 8 no 0.095 0 0
1 34 PHE QD 64 yes 100.0 94.8 18.848 19.873 1.025 15 8 no 0.091 0 0
1 34 PHE QE 126 yes 100.0 100.0 10.798 10.798 0.001 9 4 no 0.073 0 0
1 35 ARG QB 189 no 63.2 49.3 0.035 0.072 0.036 3 0 no 0.383 0 0
1 35 ARG QD 24 yes 78.9 59.8 0.129 0.215 0.086 21 17 no 0.582 0 1
1 35 ARG QG 27 yes 100.0 99.9 2.004 2.007 0.003 20 9 no 0.077 0 0
1 36 ILE QG 214 no 5.3 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 5 no 100.0 97.1 42.833 44.110 1.277 35 13 no 0.582 0 1
1 38 ASP QB 135 yes 100.0 100.0 0.184 0.184 0.000 8 2 no 0.028 0 0
1 39 PRO QB 23 yes 100.0 77.2 3.422 4.435 1.013 21 16 no 0.232 0 0
1 39 PRO QD 13 no 100.0 97.3 2.642 2.714 0.072 27 18 no 0.206 0 0
1 39 PRO QG 41 yes 100.0 26.9 1.584 5.888 4.304 18 14 yes 2.118 19 19
1 40 ASN QB 78 no 100.0 90.3 0.066 0.073 0.007 14 7 no 0.136 0 0
1 40 ASN QD 173 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 41 GLY QA 169 yes 100.0 57.3 0.791 1.380 0.589 5 2 no 0.056 0 0
1 42 LEU QB 36 no 100.0 85.2 0.080 0.093 0.014 18 4 no 0.147 0 0
1 42 LEU QD 16 no 100.0 95.3 27.343 28.692 1.349 26 16 yes 1.076 1 1
1 44 ARG QB 188 yes 94.7 99.5 2.359 2.370 0.011 3 0 no 0.451 0 0
1 44 ARG QD 187 no 63.2 43.0 0.071 0.166 0.095 3 0 no 0.671 0 6
1 44 ARG QG 133 yes 94.7 84.4 0.307 0.364 0.057 8 1 no 0.850 0 1
1 45 LEU QB 213 yes 100.0 100.0 0.249 0.249 0.000 2 0 no 0.000 0 0
1 45 LEU QD 7 no 100.0 40.5 12.363 30.534 18.172 33 21 yes 2.605 8 10
1 46 TRP QB 54 no 52.6 58.0 0.075 0.130 0.054 16 8 no 0.602 0 3
1 47 GLY QA 129 no 94.7 95.5 0.610 0.639 0.029 9 5 no 0.388 0 0
1 48 ASN QB 49 no 100.0 94.1 0.187 0.199 0.012 17 11 no 0.110 0 0
1 48 ASN QD 132 no 100.0 100.0 1.043 1.043 0.000 9 8 yes 1.347 6 17
1 49 HIS QB 76 no 89.5 91.1 2.582 2.836 0.253 14 6 no 0.946 0 1
1 50 LYS QB 96 no 94.7 100.0 0.187 0.187 0.000 12 6 no 0.000 0 0
1 50 LYS QD 89 no 94.7 91.2 0.197 0.216 0.019 13 8 no 0.380 0 0
1 50 LYS QE 131 no 68.4 80.3 0.129 0.160 0.032 9 8 no 0.412 0 0
1 50 LYS QG 48 yes 89.5 85.3 1.525 1.789 0.264 17 11 yes 1.902 2 2
1 51 ASN QB 128 no 52.6 38.7 0.022 0.057 0.035 9 5 no 0.377 0 0
1 51 ASN QD 172 no 78.9 38.8 0.105 0.270 0.165 5 5 no 0.677 0 1
1 52 ARG QB 99 yes 100.0 72.9 0.307 0.422 0.114 12 7 no 0.606 0 1
1 52 ARG QD 101 no 52.6 62.3 0.519 0.834 0.315 12 9 yes 1.550 7 7
1 52 ARG QG 56 no 84.2 75.0 0.843 1.124 0.282 16 10 no 0.606 0 1
1 54 ASN QB 197 no 57.9 30.6 0.087 0.284 0.197 3 2 no 0.695 0 5
1 54 ASN QD 181 no 100.0 73.2 0.544 0.743 0.199 4 2 no 0.515 0 3
1 55 MET QB 87 yes 89.5 70.3 0.436 0.621 0.185 13 6 yes 1.240 2 2
1 55 MET QG 86 yes 89.5 89.8 2.772 3.088 0.316 13 6 yes 1.455 2 2
1 57 TYR QB 44 no 63.2 4.0 0.060 1.525 1.464 17 8 no 0.159 0 0
1 57 TYR QD 71 yes 100.0 100.0 48.733 48.752 0.020 14 4 no 0.157 0 0
1 57 TYR QE 108 yes 100.0 90.8 23.118 25.463 2.345 11 6 yes 1.041 1 2
1 58 GLU QB 134 no 84.2 78.1 0.348 0.445 0.097 8 2 no 0.591 0 3
1 58 GLU QG 220 no 57.9 65.3 0.130 0.199 0.069 2 1 no 0.591 0 3
1 59 LYS QB 37 yes 100.0 69.7 5.264 7.556 2.292 18 6 yes 1.749 2 2
1 59 LYS QD 219 no 42.1 100.0 0.044 0.044 0.000 2 1 no 0.000 0 0
1 59 LYS QE 202 yes 84.2 68.8 0.316 0.459 0.143 3 3 no 0.578 0 2
1 59 LYS QG 53 no 94.7 51.9 0.498 0.960 0.462 16 7 yes 1.015 2 2
1 60 MET QB 228 no 100.0 100.0 0.036 0.036 0.000 1 0 no 0.000 0 0
1 60 MET QG 180 yes 89.5 96.3 4.457 4.630 0.172 4 2 no 0.744 0 2
1 61 SER QB 84 yes 89.5 4.7 0.267 5.635 5.368 13 5 yes 1.088 1 2
1 62 ARG QB 104 yes 84.2 85.4 1.137 1.331 0.194 11 5 no 0.667 0 7
1 62 ARG QD 196 no 57.9 4.7 0.020 0.427 0.407 3 2 no 0.967 0 16
1 62 ARG QG 118 yes 84.2 82.7 1.190 1.438 0.248 10 6 no 0.975 0 5
1 64 LEU QB 43 yes 100.0 57.4 5.948 10.356 4.407 17 7 yes 1.762 21 21
1 64 LEU QD 6 no 100.0 81.8 41.516 50.776 9.261 34 17 no 0.255 0 0
1 65 ARG QB 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QD 211 no 57.9 89.0 0.833 0.936 0.103 2 0 no 0.614 0 4
1 65 ARG QG 227 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 HIS QB 61 no 84.2 33.6 0.031 0.093 0.061 15 5 no 0.298 0 0
1 67 TYR QB 14 no 100.0 99.2 1.233 1.244 0.011 26 7 no 0.148 0 0
1 67 TYR QD 58 no 100.0 100.0 24.873 24.883 0.010 16 12 no 0.082 0 0
1 67 TYR QE 47 no 100.0 99.9 67.778 67.859 0.080 17 11 no 0.273 0 0
1 68 TYR QB 113 no 100.0 79.3 0.290 0.366 0.076 10 1 no 0.320 0 0
1 68 TYR QD 144 yes 100.0 99.9 27.660 27.700 0.040 7 2 no 0.320 0 0
1 68 TYR QE 148 yes 100.0 96.6 21.851 22.617 0.766 7 3 yes 1.249 2 16
1 69 LYS QB 236 yes 100.0 99.8 1.932 1.936 0.004 1 1 no 0.000 0 0
1 69 LYS QD 177 yes 84.2 66.7 1.316 1.974 0.658 4 1 yes 1.911 3 6
1 69 LYS QE 218 yes 100.0 97.1 0.236 0.243 0.007 2 1 no 0.169 0 0
1 69 LYS QG 69 no 73.7 71.3 0.116 0.162 0.047 14 2 no 0.335 0 0
1 70 LEU QB 62 no 100.0 98.6 0.358 0.363 0.005 15 6 no 0.032 0 0
1 70 LEU QD 10 no 100.0 76.8 10.072 13.117 3.045 32 20 yes 1.417 10 13
1 71 ASN QB 127 no 63.2 24.3 0.076 0.314 0.238 9 5 yes 0.670 0 12
1 71 ASN QD 164 no 100.0 95.6 1.408 1.473 0.065 6 5 no 0.212 0 0
1 72 ILE QG 95 no 100.0 99.7 3.024 3.032 0.008 12 6 no 0.152 0 0
1 73 ILE QG 51 yes 100.0 73.6 5.377 7.308 1.932 16 6 no 0.530 0 1
1 74 ARG QB 107 yes 100.0 79.5 1.056 1.328 0.273 11 6 yes 1.228 3 4
1 74 ARG QD 110 no 84.2 43.0 0.253 0.588 0.335 11 9 no 0.910 0 5
1 74 ARG QG 65 no 68.4 53.6 0.311 0.581 0.269 15 9 no 0.847 0 5
1 75 LYS QB 137 yes 100.0 99.8 0.175 0.175 0.000 8 4 no 0.038 0 0
1 75 LYS QD 120 no 68.4 1.2 0.002 0.125 0.124 10 9 no 0.599 0 6
1 75 LYS QE 139 no 15.8 25.3 0.003 0.010 0.008 8 8 no 0.235 0 0
1 75 LYS QG 22 yes 89.5 33.8 3.149 9.314 6.166 21 15 no 0.599 0 6
1 76 GLU QB 163 no 52.6 41.9 0.060 0.142 0.083 6 5 yes 1.231 1 1
1 76 GLU QG 74 no 42.1 38.1 0.354 0.928 0.574 14 5 yes 1.024 1 11
1 77 PRO QB 151 no 100.0 98.3 1.323 1.345 0.023 7 4 no 0.171 0 0
1 77 PRO QD 102 no 100.0 86.9 3.693 4.250 0.556 12 10 no 0.171 0 0
1 77 PRO QG 222 no 100.0 100.0 0.397 0.397 0.000 2 2 no 0.000 0 0
1 78 GLY QA 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QB 70 yes 100.0 99.7 2.038 2.044 0.005 14 4 no 0.656 0 1
1 79 GLN QE 136 no 47.4 35.7 0.110 0.307 0.197 8 4 yes 1.131 1 9
1 79 GLN QG 201 no 73.7 81.8 0.429 0.524 0.095 3 3 no 0.664 0 1
1 80 ARG QB 209 yes 100.0 99.1 0.626 0.632 0.006 2 0 no 0.318 0 0
1 80 ARG QG 123 no 36.8 3.1 0.000 0.012 0.011 9 3 no 0.216 0 0
1 81 LEU QB 32 yes 100.0 63.7 0.220 0.346 0.126 19 8 no 0.152 0 0
1 81 LEU QD 9 no 100.0 98.8 15.785 15.983 0.198 32 17 no 0.232 0 0
1 82 LEU QB 39 no 100.0 98.5 3.383 3.434 0.051 18 9 no 0.171 0 0
1 82 LEU QD 3 no 100.0 97.6 18.522 18.968 0.446 44 22 no 0.717 0 4
1 83 PHE QB 50 yes 100.0 86.6 2.035 2.350 0.315 16 5 no 0.763 0 8
1 83 PHE QD 60 yes 100.0 58.0 15.634 26.957 11.323 15 5 no 0.189 0 0
1 83 PHE QE 98 yes 100.0 99.9 31.271 31.298 0.027 12 7 no 0.189 0 0
1 84 ARG QB 226 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 ARG QD 83 no 52.6 66.9 0.633 0.945 0.313 13 5 no 0.847 0 10
1 84 ARG QG 208 yes 100.0 99.9 1.738 1.740 0.002 2 0 no 0.114 0 0
1 84 ARG QH1 235 no 57.9 98.5 0.207 0.210 0.003 1 1 no 0.813 0 7
1 85 PHE QB 34 no 100.0 84.3 1.816 2.154 0.338 19 10 no 0.152 0 0
1 85 PHE QD 40 no 100.0 100.0 43.630 43.632 0.001 18 10 no 0.031 0 0
1 85 PHE QE 130 no 100.0 99.9 35.422 35.449 0.027 9 6 no 0.123 0 0
1 86 MET QB 207 no 100.0 100.0 0.061 0.061 0.000 2 0 no 0.261 0 0
1 86 MET QG 206 no 52.6 66.3 0.635 0.958 0.322 2 0 yes 1.050 2 8
1 87 LYS QB 115 yes 100.0 98.9 0.491 0.496 0.005 10 3 no 0.133 0 0
1 87 LYS QD 59 no 100.0 89.4 1.415 1.582 0.167 16 13 no 0.152 0 0
1 87 LYS QE 111 yes 100.0 99.5 0.191 0.192 0.001 11 10 no 0.075 0 0
1 87 LYS QG 88 no 100.0 75.5 0.530 0.702 0.172 13 7 no 0.167 0 0
1 89 PRO QB 125 no 100.0 99.0 0.071 0.072 0.001 9 4 no 0.033 0 0
1 89 PRO QD 92 no 73.7 30.8 0.036 0.116 0.081 12 4 no 0.330 0 0
1 89 PRO QG 79 yes 89.5 20.2 1.648 8.174 6.526 14 8 yes 3.382 19 19
1 90 ASP QB 175 no 100.0 100.0 0.181 0.181 0.000 4 0 no 0.000 0 0
1 91 GLU QB 42 yes 100.0 95.8 3.272 3.416 0.144 17 7 no 0.088 0 0
1 91 GLU QG 158 yes 100.0 94.2 0.215 0.229 0.013 6 3 no 0.151 0 0
1 92 ILE QG 81 yes 100.0 100.0 0.105 0.105 0.000 13 2 no 0.000 0 0
1 93 MET QB 122 no 100.0 99.3 0.368 0.370 0.002 9 2 no 0.059 0 0
1 93 MET QG 114 yes 100.0 98.3 0.388 0.395 0.007 10 3 no 0.180 0 0
1 94 SER QB 205 no 63.2 56.6 0.125 0.222 0.096 2 0 yes 0.550 0 12
1 95 GLY QA 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QB 103 no 73.7 47.9 0.230 0.481 0.251 11 5 no 0.889 0 5
1 96 ARG QD 184 no 73.7 39.8 0.136 0.342 0.206 4 3 no 0.889 0 6
1 96 ARG QG 106 no 73.7 69.7 1.248 1.789 0.541 11 6 yes 1.351 13 24
1 98 ASP QB 143 no 89.5 25.6 0.008 0.032 0.024 7 1 no 0.389 0 0
1 99 ARG QB 192 yes 100.0 86.4 0.225 0.261 0.035 3 1 no 0.346 0 0
1 99 ARG QD 234 no 78.9 66.5 0.024 0.035 0.012 1 1 no 0.346 0 0
1 99 ARG QG 225 no 73.7 100.0 0.101 0.101 0.000 1 0 no 0.000 0 0
1 100 LEU QB 19 yes 100.0 97.5 3.278 3.361 0.083 21 8 no 0.228 0 0
1 100 LEU QD 2 no 94.7 90.7 23.228 25.599 2.371 45 26 yes 2.297 8 23
1 101 GLU QB 167 yes 100.0 99.4 2.994 3.011 0.017 5 1 no 0.131 0 0
1 101 GLU QG 82 no 68.4 63.7 0.696 1.092 0.397 13 5 yes 0.825 0 23
1 102 HIS QB 174 no 36.8 72.5 0.184 0.254 0.070 4 0 no 0.285 0 0
1 103 LEU QB 75 yes 89.5 82.6 0.412 0.499 0.087 14 6 no 0.656 0 3
1 103 LEU QD 17 no 89.5 82.7 7.561 9.146 1.585 24 12 yes 2.392 4 14
1 104 GLU QB 117 no 100.0 99.5 1.780 1.790 0.010 10 5 no 0.099 0 0
1 104 GLU QG 93 no 89.5 44.8 0.344 0.768 0.424 12 5 no 0.823 0 2
1 105 SER QB 121 no 42.1 19.4 0.149 0.767 0.618 9 1 yes 1.160 8 10
1 106 GLN QB 176 yes 89.5 93.2 1.895 2.033 0.138 4 1 no 0.763 0 4
1 106 GLN QE 200 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 106 GLN QG 116 yes 89.5 79.5 0.729 0.917 0.188 10 5 no 0.995 0 4
1 107 VAL QG 18 no 100.0 93.7 31.573 33.679 2.106 21 6 yes 5.248 1 4
1 108 LEU QB 168 yes 100.0 100.0 1.830 1.831 0.001 5 2 no 0.075 0 0
1 108 LEU QD 15 no 100.0 98.2 19.522 19.870 0.348 26 14 yes 1.044 1 8
1 109 ASP QB 142 yes 100.0 98.4 0.833 0.846 0.014 7 0 no 0.452 0 0
1 110 GLU QB 224 yes 100.0 100.0 0.453 0.453 0.000 1 0 no 0.000 0 0
1 110 GLU QG 147 no 78.9 72.9 0.195 0.267 0.072 7 3 no 0.269 0 0
1 111 GLN QB 141 no 84.2 77.5 0.225 0.291 0.066 7 0 no 0.513 0 1
1 111 GLN QE 183 no 89.5 23.6 0.456 1.938 1.482 4 3 yes 4.494 1 1
1 111 GLN QG 179 yes 78.9 63.2 0.277 0.439 0.162 4 2 yes 1.035 1 3
1 113 TYR QB 155 no 36.8 17.1 0.140 0.818 0.678 6 2 no 0.307 0 0
1 113 TYR QD 150 no 100.0 65.2 6.049 9.272 3.222 7 4 yes 2.425 18 67
1 113 TYR QE 149 no 57.9 18.9 2.081 11.001 8.920 7 4 yes 4.204 22 36
1 114 GLN QB 138 no 89.5 86.0 0.447 0.519 0.073 8 6 no 0.654 0 1
1 114 GLN QE 171 yes 94.7 51.5 1.846 3.583 1.737 5 3 yes 5.464 1 2
1 114 GLN QG 195 yes 89.5 71.6 0.115 0.160 0.046 3 2 no 0.931 0 1
1 115 GLU QB 45 yes 100.0 96.0 1.702 1.774 0.072 17 10 no 0.654 0 1
1 115 GLU QG 191 no 68.4 36.6 0.303 0.826 0.523 3 1 yes 1.174 1 6
1 116 ASP QB 153 no 89.5 37.0 0.014 0.038 0.024 6 0 no 0.507 0 1
1 117 GLU QB 109 no 68.4 47.7 0.050 0.104 0.054 11 7 no 0.491 0 0
1 117 GLU QG 186 yes 84.2 61.2 0.607 0.993 0.386 3 0 yes 1.617 3 3
1 118 PRO QB 146 no 100.0 98.0 0.153 0.156 0.003 7 3 no 0.160 0 0
1 118 PRO QD 124 no 100.0 94.2 2.031 2.157 0.126 9 4 no 0.232 0 0
1 118 PRO QG 233 yes 100.0 100.0 0.106 0.106 0.000 1 1 no 0.003 0 0
1 120 ILE QG 112 no 89.5 99.4 0.250 0.251 0.001 10 0 no 0.102 0 0
1 122 SER QB 185 no 47.4 41.1 0.065 0.159 0.094 3 0 yes 1.065 1 3
1 123 PRO QB 170 no 100.0 100.0 0.034 0.034 0.000 5 3 no 0.225 0 0
1 123 PRO QD 154 no 100.0 94.2 0.004 0.004 0.000 6 2 no 0.167 0 0
1 123 PRO QG 232 no 100.0 100.0 0.034 0.034 0.000 1 1 no 0.225 0 0
1 124 VAL QG 166 no 73.7 69.2 0.350 0.505 0.156 5 0 no 0.811 0 5
1 125 GLY QA 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 TRP QB 140 no 47.4 10.2 0.099 0.971 0.872 7 0 yes 1.509 8 10
1 127 PRO QB 145 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.028 0 0
1 127 PRO QD 157 no 15.8 100.0 0.001 0.001 0.000 6 3 no 0.000 0 0
1 127 PRO QG 217 no 78.9 71.3 0.149 0.210 0.060 2 1 no 0.553 0 4
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