NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604254 |
2n8y   |
25870 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 212
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 10.4
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 9.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 237.480
_Stereo_assign_list.Total_e_high_states 1743.132
_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 ILE QG 20 no 100.0 100.0 4.325 4.325 0.001 17 6 no 0.072 0 0
1 6 GLN QB 174 no 100.0 100.0 0.991 0.991 0.000 4 3 no 0.000 0 0
1 6 GLN QE 62 no 100.0 100.0 3.393 3.393 0.000 12 8 no 0.011 0 0
1 6 GLN QG 172 no 100.0 100.0 0.525 0.525 0.000 4 2 no 0.008 0 0
1 7 GLU QB 208 no 100.0 100.0 0.335 0.335 0.000 1 0 no 0.000 0 0
1 7 GLU QG 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 8 GLN QB 15 no 100.0 100.0 3.123 3.125 0.001 18 1 no 0.049 0 0
1 8 GLN QE 58 no 100.0 100.0 5.855 5.857 0.002 12 4 no 0.080 0 0
1 8 GLN QG 76 no 100.0 100.0 2.295 2.296 0.000 10 1 no 0.050 0 0
1 9 MET QB 134 no 100.0 100.0 1.611 1.611 0.000 7 2 no 0.000 0 0
1 9 MET QG 7 no 100.0 100.0 6.033 6.034 0.001 25 4 no 0.051 0 0
1 10 ASN QB 89 no 100.0 100.0 4.214 4.215 0.001 10 4 no 0.047 0 0
1 10 ASN QD 53 no 100.0 100.0 5.430 5.430 0.000 12 3 no 0.040 0 0
1 11 GLU QB 148 no 100.0 100.0 2.354 2.354 0.000 6 3 no 0.028 0 0
1 11 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 12 PHE QB 50 no 100.0 100.0 1.421 1.421 0.000 12 2 no 0.031 0 0
1 12 PHE QD 179 no 100.0 99.9 8.360 8.366 0.005 3 1 no 0.327 0 0
1 12 PHE QE 93 no 100.0 100.0 37.430 37.430 0.000 10 6 no 0.015 0 0
1 13 ARG QB 145 no 100.0 99.5 5.377 5.402 0.025 6 2 no 0.157 0 0
1 13 ARG QD 133 no 95.0 97.0 3.357 3.460 0.103 7 2 yes 1.134 1 3
1 13 ARG QG 153 no 95.0 90.9 2.033 2.235 0.202 5 1 yes 1.746 1 2
1 15 SER QB 26 no 95.0 97.0 1.411 1.454 0.043 16 9 no 0.600 0 2
1 16 PHE QB 72 no 100.0 100.0 3.651 3.652 0.001 11 4 no 0.062 0 0
1 16 PHE QD 165 no 95.0 93.0 27.440 29.490 2.051 4 1 yes 3.753 4 4
1 16 PHE QE 212 no 95.0 91.0 4.831 5.308 0.477 1 1 yes 2.728 1 1
1 17 ASN QB 152 no 100.0 100.0 4.205 4.205 0.000 5 1 no 0.024 0 0
1 17 ASN QD 67 no 100.0 100.0 2.460 2.460 0.000 11 2 no 0.062 0 0
1 18 HIS QB 88 no 100.0 100.0 1.239 1.239 0.000 10 4 no 0.035 0 0
1 19 PHE QB 16 no 100.0 88.9 3.497 3.932 0.435 18 6 no 0.748 0 3
1 19 PHE QD 162 yes 85.0 82.2 15.678 19.070 3.392 4 0 yes 3.201 12 12
1 19 PHE QE 178 yes 85.0 69.5 2.529 3.638 1.109 3 1 yes 2.391 6 9
1 20 ASP QB 171 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 ARG QD 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 21 ARG QG 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 25 GLY QA 147 no 95.0 50.3 0.771 1.532 0.761 6 3 yes 3.089 2 2
1 27 LEU QB 12 no 100.0 99.8 3.999 4.008 0.010 20 6 no 0.047 0 0
1 27 LEU QD 2 no 100.0 85.5 13.722 16.041 2.319 38 11 no 0.257 0 0
1 28 GLY QA 38 no 100.0 100.0 2.196 2.196 0.000 15 9 no 0.032 0 0
1 29 PRO QB 129 no 100.0 98.5 0.726 0.737 0.011 7 1 no 0.010 0 0
1 29 PRO QD 119 no 100.0 99.9 0.931 0.932 0.001 8 5 no 0.119 0 0
1 29 PRO QG 132 no 100.0 99.8 0.692 0.694 0.002 7 2 no 0.061 0 0
1 30 GLU QG 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 31 GLU QB 34 no 100.0 100.0 5.051 5.051 0.000 15 7 no 0.009 0 0
1 31 GLU QG 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 32 PHE QB 33 no 100.0 71.4 13.776 19.293 5.518 15 5 no 0.051 0 0
1 32 PHE QD 173 yes 100.0 99.7 6.302 6.318 0.016 4 3 no 0.397 0 0
1 32 PHE QE 40 yes 95.0 87.4 106.303 121.691 15.387 14 7 yes 3.614 10 12
1 33 LYS QB 61 no 100.0 60.0 9.306 15.520 6.214 12 6 no 0.025 0 0
1 33 LYS QD 95 no 100.0 99.8 0.625 0.626 0.001 9 0 no 0.057 0 0
1 33 LYS QE 74 no 100.0 100.0 2.609 2.610 0.000 11 6 no 0.029 0 0
1 33 LYS QG 78 no 100.0 99.9 0.382 0.383 0.000 10 2 no 0.035 0 0
1 35 CYS QB 23 no 100.0 100.0 1.987 1.987 0.000 16 3 no 0.013 0 0
1 36 LEU QB 35 no 100.0 96.5 4.869 5.046 0.177 15 8 no 0.004 0 0
1 36 LEU QD 1 no 100.0 89.3 41.622 46.622 5.000 49 21 no 0.351 0 0
1 37 ILE QG 107 no 100.0 100.0 2.419 2.419 0.000 8 0 no 0.013 0 0
1 39 LEU QB 103 no 100.0 100.0 3.203 3.203 0.000 9 4 no 0.015 0 0
1 39 LEU QD 13 no 100.0 100.0 11.202 11.208 0.005 19 7 no 0.200 0 0
1 41 TYR QB 9 no 100.0 88.8 4.207 4.736 0.529 24 14 no 0.027 0 0
1 41 TYR QD 87 yes 100.0 100.0 20.496 20.498 0.001 10 4 no 0.054 0 0
1 41 TYR QE 144 yes 100.0 100.0 21.886 21.888 0.001 6 2 no 0.057 0 0
1 43 ILE QG 14 no 100.0 73.3 2.351 3.207 0.856 19 9 no 0.033 0 0
1 44 GLY QA 99 no 95.0 99.9 1.778 1.780 0.002 9 2 no 0.169 0 0
1 46 ASP QB 170 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.044 0 0
1 47 PRO QB 207 no 100.0 100.0 0.458 0.458 0.000 1 0 no 0.000 0 0
1 47 PRO QD 131 no 100.0 100.0 3.120 3.121 0.001 7 2 no 0.091 0 0
1 47 PRO QG 195 no 100.0 100.0 2.318 2.318 0.000 2 0 no 0.004 0 0
1 48 GLN QG 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 60 no 100.0 100.0 5.475 5.475 0.001 12 6 no 0.031 0 0
1 50 GLU QB 140 no 100.0 100.0 1.799 1.799 0.000 6 0 no 0.052 0 0
1 52 GLU QB 82 no 100.0 100.0 1.433 1.433 0.000 10 3 no 0.007 0 0
1 52 GLU QG 71 no 100.0 100.0 2.760 2.761 0.001 11 4 no 0.028 0 0
1 53 PHE QB 43 no 100.0 100.0 4.484 4.484 0.000 13 1 no 0.000 0 0
1 53 PHE QD 201 yes 100.0 100.0 4.533 4.533 0.000 2 1 no 0.038 0 0
1 53 PHE QE 136 yes 100.0 100.0 15.896 15.896 0.000 7 5 no 0.010 0 0
1 55 ARG QB 125 no 90.0 98.0 0.061 0.062 0.001 7 0 no 0.131 0 0
1 55 ARG QD 193 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 55 ARG QG 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 56 ILE QG 70 no 100.0 63.7 9.632 15.116 5.484 11 4 no 0.000 0 0
1 57 MET QB 57 no 100.0 98.1 2.321 2.367 0.046 12 4 no 0.042 0 0
1 57 MET QG 56 no 10.0 0.2 0.013 5.206 5.193 12 4 no 0.000 0 0
1 58 SER QB 113 no 100.0 100.0 1.877 1.877 0.000 8 3 no 0.042 0 0
1 59 ILE QG 66 no 100.0 95.6 0.846 0.885 0.039 11 2 no 0.026 0 0
1 60 VAL QG 6 no 90.0 89.9 22.753 25.310 2.557 29 6 yes 2.326 17 31
1 62 PRO QB 146 no 100.0 100.0 2.499 2.499 0.000 6 3 no 0.022 0 0
1 62 PRO QD 124 no 95.0 97.5 0.087 0.089 0.002 7 0 no 0.196 0 0
1 62 PRO QG 180 no 100.0 100.0 0.978 0.978 0.000 3 2 no 0.000 0 0
1 63 ASN QB 31 no 100.0 100.0 3.971 3.971 0.000 15 4 no 0.036 0 0
1 63 ASN QD 41 no 100.0 99.9 1.803 1.806 0.003 14 8 no 0.109 0 0
1 64 ARG QB 177 no 100.0 100.0 0.388 0.388 0.000 3 0 no 0.028 0 0
1 64 ARG QD 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 65 LEU QB 47 no 100.0 100.0 1.750 1.751 0.001 13 7 no 0.049 0 0
1 65 LEU QD 4 no 100.0 99.9 6.208 6.217 0.009 32 13 no 0.132 0 0
1 66 GLY QA 111 no 100.0 99.9 1.258 1.259 0.001 8 2 no 0.101 0 0
1 67 VAL QG 10 no 100.0 99.9 33.719 33.754 0.035 22 10 no 0.438 0 0
1 68 VAL QG 3 no 95.0 94.5 49.250 52.129 2.879 37 7 yes 2.457 17 25
1 70 PHE QB 104 no 95.0 48.4 0.510 1.054 0.544 9 5 no 0.574 0 1
1 70 PHE QD 206 yes 100.0 100.0 8.021 8.021 0.000 2 2 no 0.038 0 0
1 70 PHE QE 156 yes 95.0 99.6 7.918 7.946 0.028 5 3 no 0.574 0 1
1 71 GLN QB 117 no 100.0 100.0 2.869 2.870 0.000 8 4 no 0.047 0 0
1 71 GLN QE 48 no 100.0 24.2 4.215 17.400 13.185 13 8 no 0.085 0 0
1 71 GLN QG 128 no 100.0 100.0 4.477 4.478 0.001 7 1 no 0.042 0 0
1 73 PHE QB 30 no 100.0 25.0 9.474 37.843 28.369 15 4 yes 4.120 2 2
1 73 PHE QD 55 yes 100.0 100.0 73.392 73.393 0.001 12 4 no 0.062 0 0
1 73 PHE QE 45 yes 100.0 96.3 82.990 86.170 3.180 13 5 no 0.397 0 0
1 74 ILE QG 77 no 100.0 100.0 5.684 5.684 0.000 10 2 no 0.055 0 0
1 75 ASP QB 65 no 100.0 94.5 1.278 1.353 0.075 11 2 no 0.150 0 0
1 76 PHE QB 81 no 90.0 57.8 1.571 2.721 1.149 10 3 no 0.048 0 0
1 76 PHE QD 116 yes 100.0 100.0 46.475 46.479 0.005 8 4 no 0.113 0 0
1 76 PHE QE 92 yes 100.0 100.0 45.635 45.636 0.001 10 6 no 0.050 0 0
1 77 MET QB 52 no 100.0 100.0 2.686 2.687 0.001 12 3 no 0.055 0 0
1 77 MET QG 44 no 100.0 100.0 0.315 0.315 0.000 13 2 no 0.024 0 0
1 78 SER QB 22 no 100.0 99.9 4.101 4.106 0.005 16 2 no 0.098 0 0
1 79 ARG QB 98 no 100.0 49.1 1.370 2.789 1.420 9 2 no 0.017 0 0
1 79 ARG QG 139 no 100.0 100.0 1.084 1.084 0.000 6 0 no 0.022 0 0
1 80 GLU QB 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLU QG 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 83 ASP QB 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 88 ASP QB 151 no 100.0 100.0 3.334 3.334 0.000 5 1 no 0.009 0 0
1 89 GLN QB 100 no 100.0 100.0 2.927 2.928 0.001 9 3 no 0.060 0 0
1 89 GLN QE 86 no 100.0 100.0 3.354 3.355 0.001 10 4 no 0.087 0 0
1 89 GLN QG 85 no 100.0 100.0 1.609 1.609 0.000 10 4 no 0.037 0 0
1 90 VAL QG 29 no 100.0 99.8 9.004 9.019 0.015 15 4 no 0.185 0 0
1 91 MET QG 143 no 30.0 98.9 0.263 0.266 0.003 6 2 no 0.175 0 0
1 93 SER QB 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 94 PHE QD 211 no 100.0 100.0 0.022 0.022 0.000 1 1 no 0.358 0 0
1 95 LYS QB 110 no 100.0 100.0 0.403 0.403 0.000 8 2 no 0.007 0 0
1 95 LYS QD 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ILE QG 75 no 100.0 100.0 2.256 2.256 0.000 10 0 no 0.021 0 0
1 97 LEU QB 64 no 100.0 99.8 0.422 0.423 0.001 11 2 no 0.075 0 0
1 97 LEU QD 27 no 100.0 0.0 0.000 0.001 0.001 16 14 no 0.071 0 0
1 101 LYS QB 73 no 100.0 100.0 1.710 1.711 0.000 11 6 no 0.035 0 0
1 101 LYS QD 109 no 90.0 91.3 1.191 1.305 0.114 8 2 no 0.981 0 5
1 101 LYS QE 54 no 95.0 90.9 0.685 0.754 0.068 12 4 yes 1.033 1 2
1 101 LYS QG 106 no 100.0 100.0 0.309 0.309 0.000 8 0 no 0.034 0 0
1 102 ASN QB 169 no 100.0 0.0 0.000 11.331 11.331 4 2 no 0.000 0 0
1 102 ASN QD 168 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.022 0 0
1 103 TYR QB 63 no 100.0 100.0 0.921 0.921 0.000 11 2 no 0.009 0 0
1 103 TYR QD 28 no 70.0 44.3 35.810 80.844 45.034 15 4 yes 4.242 174 208
1 103 TYR QE 123 no 70.0 56.9 24.873 43.699 18.826 7 0 yes 4.230 98 98
1 104 ILE QG 205 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 106 MET QB 127 no 100.0 100.0 0.526 0.526 0.000 7 1 no 0.000 0 0
1 106 MET QG 17 no 100.0 99.9 1.017 1.018 0.001 17 5 no 0.048 0 0
1 107 ASP QB 176 no 100.0 100.0 0.807 0.807 0.000 3 0 no 0.021 0 0
1 108 GLU QB 175 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 108 GLU QG 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LEU QB 39 no 100.0 100.0 1.444 1.444 0.000 14 4 no 0.000 0 0
1 109 LEU QD 120 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 110 ARG QB 105 no 100.0 100.0 3.635 3.635 0.000 8 0 no 0.038 0 0
1 110 ARG QD 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 ARG QG 138 no 100.0 100.0 0.246 0.246 0.000 6 0 no 0.000 0 0
1 111 ARG QB 130 no 100.0 100.0 0.736 0.736 0.000 7 2 no 0.016 0 0
1 111 ARG QD 204 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 ARG QG 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 112 GLU QB 84 no 100.0 99.8 0.889 0.891 0.002 10 4 no 0.094 0 0
1 112 GLU QG 25 no 10.0 0.0 0.000 0.014 0.014 16 8 no 0.158 0 0
1 113 LEU QB 24 no 100.0 100.0 5.196 5.196 0.000 16 8 no 0.036 0 0
1 113 LEU QD 42 no 100.0 0.0 0.000 0.018 0.018 14 10 no 0.165 0 0
1 115 PRO QB 108 no 100.0 100.0 1.775 1.775 0.000 8 1 no 0.036 0 0
1 115 PRO QD 102 no 100.0 100.0 8.046 8.046 0.000 9 4 no 0.028 0 0
1 115 PRO QG 115 no 100.0 100.0 4.091 4.091 0.000 8 4 no 0.007 0 0
1 116 ASP QB 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLN QB 21 no 100.0 99.8 1.454 1.457 0.002 17 10 no 0.094 0 0
1 117 GLN QE 83 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.058 0 0
1 117 GLN QG 200 no 85.0 63.1 0.001 0.002 0.001 2 1 no 0.094 0 0
1 119 GLU QB 122 no 100.0 99.9 1.786 1.789 0.003 7 0 no 0.073 0 0
1 119 GLU QG 49 no 100.0 100.0 2.317 2.318 0.000 12 0 no 0.037 0 0
1 120 TYR QB 121 no 100.0 100.0 2.171 2.171 0.000 7 0 no 0.011 0 0
1 120 TYR QD 46 no 100.0 99.4 62.359 62.747 0.388 13 7 no 0.033 0 0
1 120 TYR QE 164 no 100.0 97.6 27.940 28.615 0.675 4 1 no 0.009 0 0
1 121 CYS QB 19 no 100.0 100.0 4.982 4.983 0.000 17 6 no 0.033 0 0
1 122 ILE QG 94 no 100.0 100.0 3.328 3.328 0.000 9 0 no 0.013 0 0
1 124 ARG QB 37 yes 100.0 17.2 4.729 27.550 22.821 15 9 yes 0.890 0 60
1 124 ARG QD 18 no 100.0 13.2 2.151 16.274 14.122 17 6 yes 3.559 10 10
1 124 ARG QG 90 no 100.0 66.0 8.171 12.377 4.206 10 5 yes 2.135 5 5
1 125 MET QB 80 no 100.0 100.0 2.517 2.517 0.000 10 3 no 0.036 0 0
1 125 MET QG 11 no 100.0 100.0 1.352 1.352 0.000 21 4 no 0.030 0 0
1 127 PRO QB 112 no 100.0 99.9 1.770 1.771 0.001 8 3 no 0.050 0 0
1 127 PRO QD 97 no 100.0 99.6 0.492 0.494 0.002 9 2 no 0.062 0 0
1 127 PRO QG 155 no 100.0 100.0 0.864 0.865 0.000 5 2 no 0.039 0 0
1 128 TYR QB 51 no 100.0 100.0 2.103 2.103 0.000 12 3 no 0.011 0 0
1 128 TYR QD 91 no 100.0 99.6 72.069 72.344 0.275 10 6 no 0.062 0 0
1 128 TYR QE 137 no 100.0 100.0 20.751 20.751 0.000 7 6 no 0.022 0 0
1 130 GLY QA 149 no 100.0 100.0 0.298 0.298 0.000 6 4 no 0.015 0 0
1 131 PRO QB 210 no 100.0 100.0 0.452 0.452 0.000 1 1 no 0.000 0 0
1 131 PRO QD 203 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 131 PRO QG 150 no 100.0 100.0 3.408 3.409 0.001 5 1 no 0.041 0 0
1 132 ASP QB 183 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 133 SER QB 126 no 100.0 100.0 0.497 0.497 0.000 7 1 no 0.025 0 0
1 134 VAL QG 8 no 100.0 100.0 14.026 14.031 0.005 24 7 no 0.108 0 0
1 135 PRO QB 182 no 100.0 99.3 0.393 0.396 0.003 2 0 no 0.083 0 0
1 135 PRO QD 114 no 100.0 99.8 0.685 0.686 0.002 8 4 no 0.095 0 0
1 135 PRO QG 167 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 136 GLY QA 101 no 100.0 99.9 0.931 0.932 0.001 9 4 no 0.057 0 0
1 138 LEU QB 59 no 100.0 100.0 1.696 1.696 0.000 12 6 no 0.022 0 0
1 138 LEU QD 5 no 100.0 100.0 34.063 34.066 0.002 31 12 no 0.057 0 0
1 139 ASP QB 68 no 100.0 100.0 3.064 3.064 0.000 11 3 no 0.025 0 0
1 140 TYR QB 96 no 100.0 98.0 1.094 1.117 0.023 9 1 no 0.358 0 0
1 140 TYR QD 79 yes 100.0 98.2 38.736 39.434 0.698 10 3 no 0.000 0 0
1 140 TYR QE 32 yes 100.0 100.0 73.486 73.521 0.035 15 5 no 0.612 0 2
1 141 MET QB 163 no 100.0 100.0 1.374 1.374 0.000 4 1 no 0.045 0 0
1 141 MET QG 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 142 SER QB 142 no 100.0 100.0 0.775 0.775 0.000 6 1 no 0.017 0 0
1 143 PHE QB 69 no 100.0 100.0 1.050 1.050 0.000 11 4 no 0.000 0 0
1 143 PHE QD 202 yes 100.0 100.0 16.553 16.553 0.000 2 2 no 0.000 0 0
1 143 PHE QE 209 yes 100.0 100.0 4.454 4.454 0.000 1 1 no 0.000 0 0
1 144 SER QB 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 LEU QB 135 no 100.0 100.0 1.487 1.488 0.000 7 3 no 0.042 0 0
1 147 LEU QD 36 no 100.0 88.6 8.228 9.285 1.057 15 9 yes 1.847 3 6
1 148 TYR QB 154 yes 75.0 52.8 0.392 0.743 0.351 5 2 yes 0.941 0 15
1 148 TYR QD 166 yes 75.0 69.2 4.923 7.111 2.188 4 2 yes 1.873 10 10
1 148 TYR QE 118 yes 75.0 74.3 18.209 24.508 6.299 8 5 yes 3.887 14 16
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