diff --git a/modelling/tests/CMakeLists.txt b/modelling/tests/CMakeLists.txt
index d7a9f3ebcb2944083d1fa23294428a87c51d695f..7fb63544c58ef9b7d77ab16a09d1ceb23fe99220 100644
--- a/modelling/tests/CMakeLists.txt
+++ b/modelling/tests/CMakeLists.txt
@@ -15,8 +15,14 @@ set(MODELLING_TEST_DATA
data/1crn_sc.pdb
data/1ITX-A-11_sidechain.pdb
data/1mcg.pdb
+ data/2aoh-1_cut.pdb
+ data/2aoh-1_cut_A.fasta
+ data/2aoh-1_cut_B.fasta
data/2dbs.pdb
data/4R6K-A-13_sidechain.pdb
+ data/5d52-1_cut.pdb
+ data/5d52-1_cut_A.fasta
+ data/5d52-1_cut_B.fasta
data/cbeta.fasta
data/cbeta.pdb
data/compounds.chemlib
diff --git a/modelling/tests/data/2aoh-1.pdb b/modelling/tests/data/2aoh-1.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..00c7b017b95077c5817057022f1e9f0bbe194a81
--- /dev/null
+++ b/modelling/tests/data/2aoh-1.pdb
@@ -0,0 +1,1833 @@
+ATOM 1 N PRO A 1 0.728 40.160 17.472 1.00 28.70 N
+ATOM 2 CA PRO A 1 -0.100 39.079 17.987 1.00 26.28 C
+ATOM 3 C PRO A 1 0.437 38.428 19.267 1.00 22.54 C
+ATOM 4 O PRO A 1 1.613 38.511 19.551 1.00 23.92 O
+ATOM 5 CB PRO A 1 -0.027 38.019 16.887 1.00 30.01 C
+ATOM 6 CG PRO A 1 0.765 38.612 15.776 1.00 33.61 C
+ATOM 7 CD PRO A 1 1.639 39.676 16.406 1.00 31.77 C
+ATOM 8 N GLN A 2 -0.441 37.765 20.022 1.00 20.13 N
+ATOM 9 CA GLN A 2 -0.018 36.863 21.087 1.00 20.70 C
+ATOM 10 C GLN A 2 -0.182 35.440 20.551 1.00 20.82 C
+ATOM 11 O GLN A 2 -1.262 35.032 20.121 1.00 23.83 O
+ATOM 12 CB GLN A 2 -0.829 36.982 22.366 1.00 23.04 C
+ATOM 13 CG GLN A 2 -0.532 35.832 23.345 1.00 22.69 C
+ATOM 14 CD GLN A 2 -1.186 36.139 24.688 1.00 26.38 C
+ATOM 15 OE1 GLN A 2 -2.217 35.566 25.050 1.00 28.80 O
+ATOM 16 NE2 GLN A 2 -0.561 37.075 25.390 1.00 27.20 N
+ATOM 17 N ILE A 3 0.872 34.665 20.529 1.00 19.11 N
+ATOM 18 CA ILE A 3 0.799 33.297 19.981 1.00 18.73 C
+ATOM 19 C ILE A 3 1.001 32.295 21.113 1.00 17.38 C
+ATOM 20 O ILE A 3 2.035 32.362 21.798 1.00 17.54 O
+ATOM 21 CB ILE A 3 1.866 33.141 18.895 1.00 19.47 C
+ATOM 22 CG1 ILE A 3 1.700 34.188 17.752 1.00 19.41 C
+ATOM 23 CG2 ILE A 3 1.913 31.713 18.346 1.00 21.22 C
+ATOM 24 CD1 ILE A 3 2.811 34.138 16.726 1.00 26.90 C
+ATOM 25 N THR A 4 0.029 31.421 21.306 1.00 18.39 N
+ATOM 26 CA THR A 4 0.115 30.347 22.289 1.00 16.90 C
+ATOM 27 C THR A 4 0.921 29.224 21.695 1.00 15.11 C
+ATOM 28 O THR A 4 1.282 29.178 20.504 1.00 18.08 O
+ATOM 29 CB THR A 4 -1.298 29.863 22.671 1.00 17.87 C
+ATOM 30 OG1 THR A 4 -1.978 29.464 21.474 1.00 21.70 O
+ATOM 31 CG2 THR A 4 -2.062 31.017 23.294 1.00 20.32 C
+ATOM 32 N LEU A 5 1.214 28.308 22.605 1.00 14.47 N
+ATOM 33 CA LEU A 5 2.181 27.263 22.248 1.00 13.90 C
+ATOM 34 C LEU A 5 1.585 25.875 22.297 1.00 13.61 C
+ATOM 35 O LEU A 5 2.333 24.865 22.353 1.00 13.85 O
+ATOM 36 CB LEU A 5 3.434 27.444 23.125 1.00 13.58 C
+ATOM 37 CG LEU A 5 4.212 28.740 22.830 1.00 13.56 C
+ATOM 38 CD1 LEU A 5 5.313 28.934 23.882 1.00 15.84 C
+ATOM 39 CD2 LEU A 5 4.815 28.721 21.446 1.00 16.47 C
+ATOM 40 N TRP A 6 0.251 25.794 22.241 1.00 14.48 N
+ATOM 41 CA TRP A 6 -0.420 24.515 22.170 1.00 14.54 C
+ATOM 42 C TRP A 6 -0.030 23.765 20.899 1.00 15.94 C
+ATOM 43 O TRP A 6 -0.002 22.532 20.887 1.00 20.36 O
+ATOM 44 CB TRP A 6 -1.935 24.723 22.207 1.00 15.35 C
+ATOM 45 CG TRP A 6 -2.448 25.513 23.360 1.00 15.88 C
+ATOM 46 CD1 TRP A 6 -3.028 26.750 23.367 1.00 15.49 C
+ATOM 47 CD2 TRP A 6 -2.398 25.062 24.727 1.00 16.56 C
+ATOM 48 NE1 TRP A 6 -3.344 27.087 24.661 1.00 18.25 N
+ATOM 49 CE2 TRP A 6 -2.974 26.079 25.526 1.00 18.92 C
+ATOM 50 CE3 TRP A 6 -1.916 23.883 25.301 1.00 16.25 C
+ATOM 51 CZ2 TRP A 6 -3.087 25.965 26.910 1.00 19.11 C
+ATOM 52 CZ3 TRP A 6 -2.031 23.780 26.680 1.00 16.11 C
+ATOM 53 CH2 TRP A 6 -2.605 24.792 27.468 1.00 18.51 C
+ATOM 54 N LYS A 7 0.269 24.489 19.802 1.00 15.90 N
+ATOM 55 CA LYS A 7 0.746 23.860 18.580 1.00 16.95 C
+ATOM 56 C LYS A 7 2.024 24.584 18.172 1.00 16.33 C
+ATOM 57 O LYS A 7 2.412 25.598 18.724 1.00 15.20 O
+ATOM 58 CB LYS A 7 -0.297 23.898 17.464 0.53 20.78 C
+ATOM 59 CG LYS A 7 -1.471 23.000 17.856 0.53 19.92 C
+ATOM 60 CD LYS A 7 -2.657 23.818 18.296 0.53 24.46 C
+ATOM 61 CE LYS A 7 -3.431 23.249 19.459 0.53 24.80 C
+ATOM 62 NZ LYS A 7 -3.961 21.882 19.252 0.53 31.41 N
+ATOM 63 N ARG A 8 2.752 24.052 17.196 1.00 16.02 N
+ATOM 64 CA ARG A 8 3.963 24.722 16.727 1.00 14.19 C
+ATOM 65 C ARG A 8 3.670 26.121 16.224 1.00 14.00 C
+ATOM 66 O ARG A 8 2.707 26.290 15.461 1.00 16.26 O
+ATOM 67 CB ARG A 8 4.556 23.892 15.558 1.00 14.25 C
+ATOM 68 CG ARG A 8 4.974 22.504 16.024 1.00 15.83 C
+ATOM 69 CD ARG A 8 5.574 21.703 14.866 1.00 17.41 C
+ATOM 70 NE ARG A 8 5.895 20.348 15.289 1.00 17.56 N
+ATOM 71 CZ ARG A 8 5.865 19.249 14.546 1.00 18.86 C
+ATOM 72 NH1 ARG A 8 5.533 19.293 13.261 1.00 22.73 N
+ATOM 73 NH2 ARG A 8 6.196 18.111 15.180 1.00 25.51 N
+ATOM 74 N PRO A 9 4.438 27.125 16.622 1.00 14.08 N
+ATOM 75 CA PRO A 9 4.166 28.520 16.199 1.00 15.70 C
+ATOM 76 C PRO A 9 4.698 28.802 14.807 1.00 16.18 C
+ATOM 77 O PRO A 9 5.766 29.401 14.584 1.00 16.10 O
+ATOM 78 CB PRO A 9 4.881 29.351 17.277 1.00 16.29 C
+ATOM 79 CG PRO A 9 6.044 28.483 17.655 1.00 16.01 C
+ATOM 80 CD PRO A 9 5.533 27.041 17.607 1.00 15.08 C
+ATOM 81 N LEU A 10 3.920 28.402 13.809 1.00 16.39 N
+ATOM 82 CA LEU A 10 4.278 28.614 12.434 1.00 16.58 C
+ATOM 83 C LEU A 10 3.629 29.897 11.922 1.00 17.45 C
+ATOM 84 O LEU A 10 2.473 30.152 12.266 1.00 20.09 O
+ATOM 85 CB LEU A 10 3.821 27.469 11.524 1.00 19.60 C
+ATOM 86 CG LEU A 10 4.524 26.118 11.713 1.00 24.24 C
+ATOM 87 CD1 LEU A 10 3.869 25.088 10.788 1.00 34.02 C
+ATOM 88 CD2 LEU A 10 5.985 26.186 11.383 1.00 25.18 C
+ATOM 89 N VAL A 11 4.405 30.600 11.105 1.00 17.35 N
+ATOM 90 CA VAL A 11 3.960 31.801 10.445 1.00 17.57 C
+ATOM 91 C VAL A 11 4.348 31.801 8.977 1.00 17.56 C
+ATOM 92 O VAL A 11 5.261 31.051 8.612 1.00 18.99 O
+ATOM 93 CB VAL A 11 4.567 33.040 11.136 1.00 20.13 C
+ATOM 94 CG1 VAL A 11 4.084 33.093 12.594 1.00 22.71 C
+ATOM 95 CG2 VAL A 11 6.073 33.116 11.051 1.00 17.70 C
+ATOM 96 N THR A 12 3.646 32.663 8.228 1.00 18.64 N
+ATOM 97 CA THR A 12 4.117 32.933 6.858 1.00 20.78 C
+ATOM 98 C THR A 12 5.187 34.007 6.798 1.00 19.51 C
+ATOM 99 O THR A 12 5.144 35.046 7.465 1.00 20.37 O
+ATOM 100 CB THR A 12 2.888 33.311 6.014 1.00 24.13 C
+ATOM 101 OG1 THR A 12 1.937 32.231 6.111 1.00 28.51 O
+ATOM 102 CG2 THR A 12 3.214 33.417 4.535 1.00 26.97 C
+ATOM 103 N ILE A 13 6.173 33.688 5.960 1.00 17.50 N
+ATOM 104 CA ILE A 13 7.269 34.621 5.689 1.00 17.17 C
+ATOM 105 C ILE A 13 7.375 34.874 4.194 1.00 17.41 C
+ATOM 106 O ILE A 13 6.954 34.048 3.393 1.00 19.08 O
+ATOM 107 CB ILE A 13 8.582 34.077 6.247 1.00 17.84 C
+ATOM 108 CG1 ILE A 13 9.121 32.869 5.478 1.00 17.62 C
+ATOM 109 CG2 ILE A 13 8.347 33.826 7.749 1.00 18.25 C
+ATOM 110 CD1 ILE A 13 10.596 32.589 5.758 1.00 15.45 C
+ATOM 111 N LYS A 14 7.904 36.035 3.852 1.00 17.70 N
+ATOM 112 CA LYS A 14 8.305 36.308 2.478 1.00 17.79 C
+ATOM 113 C LYS A 14 9.818 36.507 2.475 1.00 18.31 C
+ATOM 114 O LYS A 14 10.339 37.359 3.239 1.00 20.11 O
+ATOM 115 CB LYS A 14 7.582 37.513 1.893 0.58 20.19 C
+ATOM 116 CG LYS A 14 7.876 37.827 0.428 0.58 21.89 C
+ATOM 117 CD LYS A 14 7.568 39.309 0.206 0.58 25.46 C
+ATOM 118 CE LYS A 14 7.497 40.005 1.568 0.58 30.10 C
+ATOM 119 NZ LYS A 14 8.172 41.332 1.519 0.58 35.46 N
+ATOM 120 N ILE A 15 10.495 35.732 1.622 1.00 17.62 N
+ATOM 121 CA ILE A 15 11.959 35.818 1.520 1.00 17.92 C
+ATOM 122 C ILE A 15 12.396 35.524 0.098 1.00 20.50 C
+ATOM 123 O ILE A 15 11.860 34.585 -0.517 1.00 19.24 O
+ATOM 124 CB ILE A 15 12.631 34.813 2.462 1.00 20.15 C
+ATOM 125 CG1 ILE A 15 14.166 34.786 2.324 1.00 22.74 C
+ATOM 126 CG2 ILE A 15 12.038 33.423 2.281 1.00 21.38 C
+ATOM 127 CD1 ILE A 15 14.780 34.067 3.491 1.00 25.56 C
+ATOM 128 N GLY A 16 13.322 36.313 -0.468 1.00 21.01 N
+ATOM 129 CA GLY A 16 13.710 36.001 -1.848 1.00 23.49 C
+ATOM 130 C GLY A 16 12.546 35.985 -2.827 1.00 22.94 C
+ATOM 131 O GLY A 16 12.571 35.249 -3.826 1.00 26.05 O
+ATOM 132 N GLY A 17 11.489 36.745 -2.557 1.00 23.91 N
+ATOM 133 CA GLY A 17 10.327 36.827 -3.427 1.00 24.31 C
+ATOM 134 C GLY A 17 9.380 35.635 -3.311 1.00 23.30 C
+ATOM 135 O GLY A 17 8.427 35.598 -4.115 1.00 30.90 O
+ATOM 136 N GLN A 18 9.638 34.716 -2.389 1.00 21.76 N
+ATOM 137 CA GLN A 18 8.912 33.478 -2.186 1.00 21.22 C
+ATOM 138 C GLN A 18 8.110 33.483 -0.908 1.00 20.90 C
+ATOM 139 O GLN A 18 8.576 34.030 0.097 1.00 26.09 O
+ATOM 140 CB GLN A 18 9.919 32.303 -2.109 1.00 22.47 C
+ATOM 141 CG GLN A 18 10.658 32.118 -3.424 1.00 25.84 C
+ATOM 142 CD GLN A 18 11.516 30.857 -3.471 1.00 25.39 C
+ATOM 143 OE1 GLN A 18 11.213 29.811 -2.874 1.00 29.29 O
+ATOM 144 NE2 GLN A 18 12.628 31.013 -4.189 1.00 27.83 N
+ATOM 145 N LEU A 19 6.930 32.887 -0.890 1.00 22.13 N
+ATOM 146 CA LEU A 19 6.260 32.725 0.403 1.00 22.74 C
+ATOM 147 C LEU A 19 6.610 31.381 1.010 1.00 21.24 C
+ATOM 148 O LEU A 19 6.589 30.401 0.251 1.00 24.12 O
+ATOM 149 CB LEU A 19 4.760 32.803 0.179 1.00 28.85 C
+ATOM 150 CG LEU A 19 4.129 34.192 0.046 1.00 34.27 C
+ATOM 151 CD1 LEU A 19 2.716 34.075 -0.520 1.00 40.07 C
+ATOM 152 CD2 LEU A 19 4.065 34.922 1.380 1.00 38.34 C
+ATOM 153 N LYS A 20 6.934 31.304 2.295 1.00 20.56 N
+ATOM 154 CA LYS A 20 7.260 30.042 2.960 1.00 19.99 C
+ATOM 155 C LYS A 20 6.582 30.027 4.341 1.00 17.78 C
+ATOM 156 O LYS A 20 6.255 31.091 4.874 1.00 20.01 O
+ATOM 157 CB LYS A 20 8.768 29.828 3.111 1.00 20.27 C
+ATOM 158 CG LYS A 20 9.469 29.556 1.776 1.00 19.48 C
+ATOM 159 CD LYS A 20 10.954 29.308 1.984 1.00 20.33 C
+ATOM 160 CE LYS A 20 11.662 28.898 0.690 1.00 20.92 C
+ATOM 161 NZ LYS A 20 11.054 27.670 0.099 1.00 24.92 N
+ATOM 162 N GLU A 21 6.411 28.830 4.906 1.00 17.28 N
+ATOM 163 CA GLU A 21 6.044 28.614 6.302 1.00 18.02 C
+ATOM 164 C GLU A 21 7.303 28.457 7.154 1.00 16.29 C
+ATOM 165 O GLU A 21 8.198 27.735 6.729 1.00 17.71 O
+ATOM 166 CB GLU A 21 5.171 27.370 6.460 1.00 24.60 C
+ATOM 167 CG GLU A 21 3.705 27.716 6.092 1.00 31.39 C
+ATOM 168 CD GLU A 21 2.942 27.835 7.414 1.00 36.30 C
+ATOM 169 OE1 GLU A 21 2.355 28.876 7.758 1.00 42.08 O
+ATOM 170 OE2 GLU A 21 3.031 26.771 8.087 1.00 49.67 O
+ATOM 171 N ALA A 22 7.388 29.110 8.308 1.00 14.95 N
+ATOM 172 CA ALA A 22 8.581 28.993 9.163 1.00 13.52 C
+ATOM 173 C ALA A 22 8.141 28.979 10.634 1.00 13.29 C
+ATOM 174 O ALA A 22 7.093 29.562 10.963 1.00 15.37 O
+ATOM 175 CB ALA A 22 9.561 30.122 8.933 1.00 14.35 C
+ATOM 176 N LEU A 23 8.962 28.320 11.421 1.00 11.65 N
+ATOM 177 CA LEU A 23 8.728 28.112 12.854 1.00 11.73 C
+ATOM 178 C LEU A 23 9.373 29.235 13.647 1.00 12.89 C
+ATOM 179 O LEU A 23 10.592 29.439 13.487 1.00 13.52 O
+ATOM 180 CB LEU A 23 9.263 26.709 13.170 1.00 14.82 C
+ATOM 181 CG LEU A 23 9.274 26.207 14.610 1.00 16.06 C
+ATOM 182 CD1 LEU A 23 7.841 25.891 15.005 1.00 18.09 C
+ATOM 183 CD2 LEU A 23 10.097 24.933 14.798 1.00 16.94 C
+ATOM 184 N LEU A 24 8.673 29.974 14.494 1.00 13.77 N
+ATOM 185 CA LEU A 24 9.309 30.962 15.377 1.00 14.79 C
+ATOM 186 C LEU A 24 10.036 30.221 16.486 1.00 12.77 C
+ATOM 187 O LEU A 24 9.372 29.577 17.313 1.00 13.93 O
+ATOM 188 CB LEU A 24 8.281 31.942 15.963 1.00 14.94 C
+ATOM 189 CG LEU A 24 7.470 32.670 14.843 1.00 14.67 C
+ATOM 190 CD1 LEU A 24 6.413 33.449 15.596 1.00 18.18 C
+ATOM 191 CD2 LEU A 24 8.350 33.543 13.978 1.00 20.88 C
+ATOM 192 N ASP A 25 11.382 30.321 16.496 1.00 11.17 N
+ATOM 193 CA ASP A 25 12.163 29.413 17.347 1.00 11.36 C
+ATOM 194 C ASP A 25 13.078 30.142 18.301 1.00 10.81 C
+ATOM 195 O ASP A 25 14.164 30.573 17.895 1.00 11.09 O
+ATOM 196 CB ASP A 25 12.983 28.482 16.438 1.00 12.92 C
+ATOM 197 CG ASP A 25 13.457 27.291 17.220 1.00 14.28 C
+ATOM 198 OD1 ASP A 25 13.690 27.410 18.450 1.00 14.02 O
+ATOM 199 OD2 ASP A 25 13.596 26.238 16.570 1.00 20.09 O
+ATOM 200 N THR A 26 12.647 30.246 19.573 1.00 11.18 N
+ATOM 201 CA THR A 26 13.421 31.037 20.508 1.00 11.34 C
+ATOM 202 C THR A 26 14.702 30.277 20.879 1.00 10.89 C
+ATOM 203 O THR A 26 15.630 30.876 21.404 1.00 12.10 O
+ATOM 204 CB THR A 26 12.611 31.347 21.784 1.00 10.90 C
+ATOM 205 OG1 THR A 26 12.189 30.104 22.361 1.00 11.31 O
+ATOM 206 CG2 THR A 26 11.395 32.209 21.483 1.00 12.81 C
+ATOM 207 N GLY A 27 14.754 28.971 20.614 1.00 10.89 N
+ATOM 208 CA GLY A 27 15.961 28.200 20.893 1.00 10.70 C
+ATOM 209 C GLY A 27 16.906 28.143 19.701 1.00 10.44 C
+ATOM 210 O GLY A 27 17.800 27.269 19.757 1.00 14.05 O
+ATOM 211 N ALA A 28 16.718 29.002 18.715 1.00 10.46 N
+ATOM 212 CA ALA A 28 17.639 29.072 17.569 1.00 10.86 C
+ATOM 213 C ALA A 28 18.342 30.414 17.602 1.00 9.62 C
+ATOM 214 O ALA A 28 17.725 31.473 17.681 1.00 12.15 O
+ATOM 215 CB ALA A 28 16.842 28.875 16.291 1.00 13.93 C
+ATOM 216 N ASP A 29 19.683 30.365 17.542 1.00 10.40 N
+ATOM 217 CA ASP A 29 20.460 31.600 17.395 1.00 11.15 C
+ATOM 218 C ASP A 29 20.192 32.286 16.061 1.00 11.34 C
+ATOM 219 O ASP A 29 20.178 33.520 15.993 1.00 13.63 O
+ATOM 220 CB ASP A 29 21.965 31.270 17.471 1.00 11.17 C
+ATOM 221 CG ASP A 29 22.410 30.722 18.809 1.00 11.83 C
+ATOM 222 OD1 ASP A 29 21.735 30.852 19.850 1.00 14.01 O
+ATOM 223 OD2 ASP A 29 23.540 30.147 18.823 1.00 14.37 O
+ATOM 224 N ASP A 30 20.007 31.499 15.001 1.00 12.30 N
+ATOM 225 CA ASP A 30 20.018 31.944 13.642 1.00 12.17 C
+ATOM 226 C ASP A 30 18.736 31.554 12.901 1.00 10.90 C
+ATOM 227 O ASP A 30 17.987 30.724 13.414 1.00 13.23 O
+ATOM 228 CB ASP A 30 21.204 31.246 12.924 1.00 18.83 C
+ATOM 229 CG ASP A 30 22.493 31.905 13.391 1.00 25.18 C
+ATOM 230 OD1 ASP A 30 22.616 33.122 13.118 1.00 35.98 O
+ATOM 231 OD2 ASP A 30 23.342 31.265 13.988 1.00 35.18 O
+ATOM 232 N THR A 31 18.577 32.112 11.713 1.00 12.23 N
+ATOM 233 CA THR A 31 17.422 31.862 10.847 1.00 12.30 C
+ATOM 234 C THR A 31 17.898 30.881 9.790 1.00 11.77 C
+ATOM 235 O THR A 31 18.911 31.154 9.119 1.00 14.23 O
+ATOM 236 CB THR A 31 16.908 33.216 10.294 1.00 12.05 C
+ATOM 237 OG1 THR A 31 16.300 33.899 11.411 1.00 14.76 O
+ATOM 238 CG2 THR A 31 15.856 33.039 9.210 1.00 15.08 C
+ATOM 239 N VAL A 32 17.250 29.742 9.644 1.00 11.79 N
+ATOM 240 CA VAL A 32 17.714 28.657 8.779 1.00 12.20 C
+ATOM 241 C VAL A 32 16.566 28.217 7.870 1.00 10.98 C
+ATOM 242 O VAL A 32 15.495 27.834 8.352 1.00 12.65 O
+ATOM 243 CB VAL A 32 18.259 27.472 9.599 1.00 12.37 C
+ATOM 244 CG1 VAL A 32 19.047 26.580 8.613 1.00 14.25 C
+ATOM 245 CG2 VAL A 32 19.129 27.906 10.771 1.00 14.19 C
+ATOM 246 N ILE A 33 16.781 28.320 6.550 1.00 12.29 N
+ATOM 247 CA ILE A 33 15.774 27.981 5.560 1.00 13.73 C
+ATOM 248 C ILE A 33 16.241 26.865 4.645 1.00 12.85 C
+ATOM 249 O ILE A 33 17.442 26.753 4.318 1.00 14.02 O
+ATOM 250 CB ILE A 33 15.485 29.222 4.711 1.00 15.68 C
+ATOM 251 CG1 ILE A 33 15.191 30.432 5.621 1.00 18.82 C
+ATOM 252 CG2 ILE A 33 14.368 28.978 3.713 1.00 21.03 C
+ATOM 253 CD1 ILE A 33 13.894 30.283 6.389 1.00 16.70 C
+ATOM 254 N GLU A 34 15.290 26.058 4.191 1.00 13.27 N
+ATOM 255 CA GLU A 34 15.523 25.014 3.228 1.00 13.64 C
+ATOM 256 C GLU A 34 16.083 25.578 1.922 1.00 14.64 C
+ATOM 257 O GLU A 34 15.990 26.807 1.667 1.00 15.70 O
+ATOM 258 CB GLU A 34 14.176 24.303 2.974 1.00 17.57 C
+ATOM 259 CG GLU A 34 13.166 25.171 2.215 1.00 22.04 C
+ATOM 260 CD GLU A 34 11.742 24.658 2.251 1.00 23.77 C
+ATOM 261 OE1 GLU A 34 11.538 23.431 2.446 1.00 33.51 O
+ATOM 262 OE2 GLU A 34 10.796 25.479 2.078 1.00 24.45 O
+ATOM 263 N GLU A 35 16.662 24.712 1.125 1.00 15.13 N
+ATOM 264 CA GLU A 35 17.345 25.173 -0.094 1.00 15.42 C
+ATOM 265 C GLU A 35 16.457 26.062 -0.961 1.00 15.64 C
+ATOM 266 O GLU A 35 15.276 25.730 -1.257 1.00 17.76 O
+ATOM 267 CB GLU A 35 17.804 23.951 -0.894 1.00 18.20 C
+ATOM 268 CG GLU A 35 19.033 23.256 -0.366 1.00 20.38 C
+ATOM 269 CD GLU A 35 20.291 24.099 -0.339 1.00 22.55 C
+ATOM 270 OE1 GLU A 35 20.334 25.158 -1.005 1.00 25.66 O
+ATOM 271 OE2 GLU A 35 21.258 23.673 0.344 1.00 24.18 O
+ATOM 272 N MET A 36 17.079 27.189 -1.302 1.00 16.12 N
+ATOM 273 CA MET A 36 16.477 28.195 -2.151 1.00 16.58 C
+ATOM 274 C MET A 36 17.604 29.113 -2.654 1.00 16.76 C
+ATOM 275 O MET A 36 18.651 29.113 -2.028 1.00 17.40 O
+ATOM 276 CB MET A 36 15.428 29.027 -1.427 1.00 18.64 C
+ATOM 277 CG MET A 36 16.053 29.973 -0.381 1.00 19.50 C
+ATOM 278 SD MET A 36 14.774 30.994 0.361 1.00 21.92 S
+ATOM 279 CE MET A 36 14.382 32.112 -0.988 1.00 25.81 C
+ATOM 280 N SER A 37 17.411 29.874 -3.722 1.00 18.17 N
+ATOM 281 CA SER A 37 18.434 30.844 -4.112 1.00 20.83 C
+ATOM 282 C SER A 37 18.207 32.176 -3.402 1.00 20.84 C
+ATOM 283 O SER A 37 17.065 32.609 -3.201 1.00 22.16 O
+ATOM 284 CB SER A 37 18.511 31.081 -5.622 0.53 24.32 C
+ATOM 285 OG SER A 37 17.356 30.632 -6.277 0.53 26.28 O
+ATOM 286 N LEU A 38 19.316 32.810 -3.033 1.00 19.56 N
+ATOM 287 CA LEU A 38 19.253 34.162 -2.501 1.00 19.68 C
+ATOM 288 C LEU A 38 20.293 34.983 -3.244 1.00 21.23 C
+ATOM 289 O LEU A 38 21.305 34.401 -3.669 1.00 21.29 O
+ATOM 290 CB LEU A 38 19.479 34.199 -0.986 1.00 17.24 C
+ATOM 291 CG LEU A 38 18.298 33.630 -0.154 1.00 17.86 C
+ATOM 292 CD1 LEU A 38 18.670 33.682 1.314 1.00 16.82 C
+ATOM 293 CD2 LEU A 38 16.998 34.358 -0.458 1.00 23.23 C
+ATOM 294 N PRO A 39 20.081 36.289 -3.396 1.00 25.03 N
+ATOM 295 CA PRO A 39 21.054 37.118 -4.127 1.00 26.40 C
+ATOM 296 C PRO A 39 22.236 37.468 -3.217 1.00 26.70 C
+ATOM 297 O PRO A 39 22.067 37.510 -1.986 1.00 27.86 O
+ATOM 298 CB PRO A 39 20.259 38.390 -4.449 1.00 29.59 C
+ATOM 299 CG PRO A 39 19.162 38.468 -3.449 1.00 29.44 C
+ATOM 300 CD PRO A 39 18.974 37.093 -2.858 1.00 27.35 C
+ATOM 301 N GLY A 40 23.387 37.722 -3.855 1.00 28.55 N
+ATOM 302 CA GLY A 40 24.573 38.227 -3.228 1.00 27.10 C
+ATOM 303 C GLY A 40 25.597 37.190 -2.829 1.00 27.73 C
+ATOM 304 O GLY A 40 25.570 36.019 -3.207 1.00 27.77 O
+ATOM 305 N ARG A 41 26.553 37.652 -2.020 1.00 29.02 N
+ATOM 306 CA ARG A 41 27.602 36.683 -1.688 1.00 28.65 C
+ATOM 307 C ARG A 41 27.169 35.835 -0.507 1.00 26.06 C
+ATOM 308 O ARG A 41 26.255 36.182 0.229 1.00 24.56 O
+ATOM 309 CB ARG A 41 28.917 37.374 -1.311 0.53 31.06 C
+ATOM 310 CG ARG A 41 29.147 38.780 -1.814 0.53 32.42 C
+ATOM 311 CD ARG A 41 30.505 39.370 -1.469 0.53 35.88 C
+ATOM 312 NE ARG A 41 30.750 39.613 -0.050 0.53 37.60 N
+ATOM 313 CZ ARG A 41 31.447 40.610 0.472 0.53 37.47 C
+ATOM 314 NH1 ARG A 41 32.026 41.539 -0.295 0.53 40.09 N
+ATOM 315 NH2 ARG A 41 31.586 40.709 1.789 0.53 34.08 N
+ATOM 316 N TRP A 42 27.883 34.717 -0.379 1.00 23.26 N
+ATOM 317 CA TRP A 42 27.669 33.874 0.778 1.00 19.92 C
+ATOM 318 C TRP A 42 28.992 33.210 1.175 1.00 21.53 C
+ATOM 319 O TRP A 42 29.974 33.149 0.402 1.00 23.52 O
+ATOM 320 CB TRP A 42 26.598 32.822 0.471 1.00 19.58 C
+ATOM 321 CG TRP A 42 26.997 31.973 -0.699 1.00 22.15 C
+ATOM 322 CD1 TRP A 42 26.736 32.207 -2.003 1.00 24.36 C
+ATOM 323 CD2 TRP A 42 27.739 30.757 -0.636 1.00 22.06 C
+ATOM 324 NE1 TRP A 42 27.268 31.193 -2.780 1.00 25.63 N
+ATOM 325 CE2 TRP A 42 27.894 30.292 -1.961 1.00 24.42 C
+ATOM 326 CE3 TRP A 42 28.283 30.025 0.418 1.00 22.55 C
+ATOM 327 CZ2 TRP A 42 28.576 29.118 -2.277 1.00 24.81 C
+ATOM 328 CZ3 TRP A 42 28.956 28.861 0.103 1.00 24.21 C
+ATOM 329 CH2 TRP A 42 29.095 28.423 -1.222 1.00 25.03 C
+ATOM 330 N LYS A 43 28.969 32.700 2.408 1.00 19.60 N
+ATOM 331 CA LYS A 43 30.119 31.911 2.846 1.00 19.78 C
+ATOM 332 C LYS A 43 29.676 30.651 3.573 1.00 17.57 C
+ATOM 333 O LYS A 43 28.597 30.611 4.124 1.00 18.74 O
+ATOM 334 CB LYS A 43 30.998 32.764 3.732 1.00 23.10 C
+ATOM 335 CG LYS A 43 30.335 33.386 4.926 1.00 23.32 C
+ATOM 336 CD LYS A 43 31.352 34.295 5.616 1.00 25.51 C
+ATOM 337 CE LYS A 43 30.553 35.270 6.498 1.00 27.58 C
+ATOM 338 NZ LYS A 43 31.502 36.230 7.099 1.00 34.45 N
+ATOM 339 N PRO A 44 30.465 29.589 3.596 1.00 18.09 N
+ATOM 340 CA PRO A 44 30.036 28.387 4.302 1.00 16.33 C
+ATOM 341 C PRO A 44 30.134 28.523 5.811 1.00 15.66 C
+ATOM 342 O PRO A 44 30.918 29.276 6.378 1.00 16.43 O
+ATOM 343 CB PRO A 44 30.996 27.330 3.758 1.00 17.31 C
+ATOM 344 CG PRO A 44 32.236 28.096 3.461 1.00 19.25 C
+ATOM 345 CD PRO A 44 31.753 29.423 2.875 1.00 19.01 C
+ATOM 346 N LYS A 45 29.275 27.729 6.466 1.00 14.58 N
+ATOM 347 CA LYS A 45 29.105 27.709 7.915 1.00 14.38 C
+ATOM 348 C LYS A 45 28.639 26.354 8.407 1.00 14.07 C
+ATOM 349 O LYS A 45 27.852 25.699 7.720 1.00 15.91 O
+ATOM 350 CB LYS A 45 28.101 28.791 8.336 1.00 16.25 C
+ATOM 351 CG LYS A 45 28.034 29.177 9.802 1.00 16.99 C
+ATOM 352 CD LYS A 45 26.986 30.266 9.978 1.00 19.46 C
+ATOM 353 CE LYS A 45 26.870 30.746 11.421 1.00 19.35 C
+ATOM 354 NZ LYS A 45 27.946 31.699 11.765 1.00 27.97 N
+ATOM 355 N MET A 46 29.107 25.969 9.601 1.00 13.35 N
+ATOM 356 CA MET A 46 28.545 24.776 10.247 1.00 14.54 C
+ATOM 357 C MET A 46 27.704 25.212 11.442 1.00 14.45 C
+ATOM 358 O MET A 46 28.227 26.035 12.196 1.00 20.13 O
+ATOM 359 CB MET A 46 29.561 23.745 10.729 0.36 15.28 C
+ATOM 360 CG MET A 46 29.189 22.385 10.129 0.36 17.25 C
+ATOM 361 SD MET A 46 29.594 22.365 8.353 0.36 17.60 S
+ATOM 362 CE MET A 46 31.252 21.701 8.505 0.36 32.65 C
+ATOM 363 N ILE A 47 26.505 24.658 11.515 1.00 14.20 N
+ATOM 364 CA ILE A 47 25.655 24.991 12.675 1.00 12.04 C
+ATOM 365 C ILE A 47 25.232 23.697 13.342 1.00 13.06 C
+ATOM 366 O ILE A 47 25.146 22.665 12.665 1.00 14.11 O
+ATOM 367 CB ILE A 47 24.449 25.851 12.237 1.00 12.47 C
+ATOM 368 CG1 ILE A 47 23.506 25.095 11.295 1.00 14.32 C
+ATOM 369 CG2 ILE A 47 24.916 27.191 11.623 1.00 14.87 C
+ATOM 370 CD1 ILE A 47 22.240 25.848 10.836 1.00 13.73 C
+ATOM 371 N GLY A 48 24.997 23.785 14.646 1.00 12.66 N
+ATOM 372 CA GLY A 48 24.586 22.630 15.394 1.00 13.94 C
+ATOM 373 C GLY A 48 23.140 22.693 15.790 1.00 14.58 C
+ATOM 374 O GLY A 48 22.498 23.736 15.795 1.00 18.98 O
+ATOM 375 N GLY A 49 22.672 21.492 16.100 1.00 16.81 N
+ATOM 376 CA GLY A 49 21.296 21.295 16.537 1.00 18.90 C
+ATOM 377 C GLY A 49 21.191 19.988 17.324 1.00 18.92 C
+ATOM 378 O GLY A 49 22.231 19.400 17.681 1.00 17.68 O
+ATOM 379 N ILE A 50 19.992 19.529 17.630 1.00 18.76 N
+ATOM 380 CA ILE A 50 19.862 18.268 18.386 1.00 18.63 C
+ATOM 381 C ILE A 50 20.635 17.085 17.883 0.48 17.06 C
+ATOM 382 O ILE A 50 21.141 16.374 18.762 0.48 15.84 O
+ATOM 383 CB ILE A 50 18.387 17.911 18.573 1.00 25.72 C
+ATOM 384 CG1 ILE A 50 17.714 18.562 19.770 1.00 31.91 C
+ATOM 385 CG2 ILE A 50 18.212 16.386 18.666 1.00 28.59 C
+ATOM 386 CD1 ILE A 50 17.293 17.692 20.923 1.00 34.81 C
+ATOM 387 N GLY A 51 20.715 16.846 16.582 0.48 14.98 N
+ATOM 388 CA GLY A 51 21.345 15.607 16.106 0.48 16.12 C
+ATOM 389 C GLY A 51 22.743 15.850 15.621 1.00 15.50 C
+ATOM 390 O GLY A 51 23.320 14.983 14.953 1.00 21.10 O
+ATOM 391 N GLY A 52 23.332 16.996 15.900 1.00 15.09 N
+ATOM 392 CA GLY A 52 24.681 17.251 15.366 1.00 15.81 C
+ATOM 393 C GLY A 52 24.694 18.487 14.490 1.00 14.16 C
+ATOM 394 O GLY A 52 23.894 19.411 14.625 1.00 16.96 O
+ATOM 395 N PHE A 53 25.611 18.497 13.538 1.00 14.13 N
+ATOM 396 CA PHE A 53 25.868 19.681 12.711 1.00 13.95 C
+ATOM 397 C PHE A 53 25.464 19.488 11.262 1.00 14.70 C
+ATOM 398 O PHE A 53 25.452 18.348 10.748 1.00 17.73 O
+ATOM 399 CB PHE A 53 27.378 20.022 12.748 1.00 13.15 C
+ATOM 400 CG PHE A 53 27.834 20.616 14.075 1.00 14.58 C
+ATOM 401 CD1 PHE A 53 28.123 19.791 15.160 1.00 17.99 C
+ATOM 402 CD2 PHE A 53 27.966 21.985 14.196 1.00 16.12 C
+ATOM 403 CE1 PHE A 53 28.526 20.387 16.354 1.00 20.95 C
+ATOM 404 CE2 PHE A 53 28.356 22.593 15.388 1.00 19.18 C
+ATOM 405 CZ PHE A 53 28.637 21.767 16.473 1.00 21.00 C
+ATOM 406 N ILE A 54 25.134 20.605 10.647 1.00 13.42 N
+ATOM 407 CA ILE A 54 24.904 20.615 9.207 1.00 13.88 C
+ATOM 408 C ILE A 54 25.691 21.787 8.629 1.00 13.49 C
+ATOM 409 O ILE A 54 26.015 22.766 9.284 1.00 14.65 O
+ATOM 410 CB ILE A 54 23.412 20.744 8.777 1.00 14.05 C
+ATOM 411 CG1 ILE A 54 22.791 22.084 9.180 1.00 15.72 C
+ATOM 412 CG2 ILE A 54 22.583 19.544 9.228 1.00 16.58 C
+ATOM 413 CD1 ILE A 54 21.402 22.343 8.642 1.00 16.56 C
+ATOM 414 N LYS A 55 26.021 21.686 7.354 1.00 13.37 N
+ATOM 415 CA LYS A 55 26.685 22.730 6.625 1.00 14.10 C
+ATOM 416 C LYS A 55 25.664 23.573 5.890 1.00 13.63 C
+ATOM 417 O LYS A 55 24.779 23.047 5.232 1.00 17.39 O
+ATOM 418 CB LYS A 55 27.677 22.083 5.626 1.00 15.75 C
+ATOM 419 CG LYS A 55 28.468 23.184 4.890 1.00 19.61 C
+ATOM 420 CD LYS A 55 29.559 22.510 4.047 1.00 23.25 C
+ATOM 421 CE LYS A 55 30.205 23.569 3.157 1.00 29.03 C
+ATOM 422 NZ LYS A 55 30.925 22.930 2.021 1.00 36.23 N
+ATOM 423 N VAL A 56 25.800 24.881 6.032 1.00 14.72 N
+ATOM 424 CA VAL A 56 24.876 25.814 5.390 1.00 14.13 C
+ATOM 425 C VAL A 56 25.625 26.911 4.638 1.00 14.92 C
+ATOM 426 O VAL A 56 26.843 27.069 4.816 1.00 15.57 O
+ATOM 427 CB VAL A 56 23.947 26.471 6.424 1.00 14.66 C
+ATOM 428 CG1 VAL A 56 23.103 25.423 7.145 1.00 17.07 C
+ATOM 429 CG2 VAL A 56 24.780 27.295 7.406 1.00 16.28 C
+ATOM 430 N ARG A 57 24.869 27.663 3.830 1.00 13.24 N
+ATOM 431 CA ARG A 57 25.399 28.858 3.194 1.00 13.78 C
+ATOM 432 C ARG A 57 24.890 30.084 3.949 1.00 13.40 C
+ATOM 433 O ARG A 57 23.676 30.186 4.161 1.00 14.61 O
+ATOM 434 CB ARG A 57 25.003 28.938 1.727 1.00 14.60 C
+ATOM 435 CG ARG A 57 25.498 27.796 0.857 1.00 17.67 C
+ATOM 436 CD ARG A 57 25.237 28.063 -0.613 1.00 21.50 C
+ATOM 437 NE ARG A 57 23.925 28.489 -1.020 1.00 22.35 N
+ATOM 438 CZ ARG A 57 22.747 27.966 -1.258 1.00 25.09 C
+ATOM 439 NH1 ARG A 57 22.579 26.654 -1.115 1.00 27.83 N
+ATOM 440 NH2 ARG A 57 21.712 28.733 -1.645 1.00 28.15 N
+ATOM 441 N GLN A 58 25.828 30.961 4.346 1.00 13.86 N
+ATOM 442 CA GLN A 58 25.438 32.169 5.066 1.00 13.92 C
+ATOM 443 C GLN A 58 25.343 33.397 4.153 1.00 13.12 C
+ATOM 444 O GLN A 58 26.359 33.776 3.554 1.00 15.90 O
+ATOM 445 CB GLN A 58 26.487 32.450 6.137 1.00 14.27 C
+ATOM 446 CG GLN A 58 26.188 33.707 6.902 1.00 15.10 C
+ATOM 447 CD GLN A 58 27.235 33.961 7.973 1.00 18.51 C
+ATOM 448 OE1 GLN A 58 27.891 33.029 8.461 1.00 21.81 O
+ATOM 449 NE2 GLN A 58 27.369 35.234 8.315 1.00 23.03 N
+ATOM 450 N TYR A 59 24.135 33.958 4.073 1.00 12.88 N
+ATOM 451 CA TYR A 59 23.866 35.180 3.310 1.00 13.71 C
+ATOM 452 C TYR A 59 23.574 36.312 4.281 1.00 14.54 C
+ATOM 453 O TYR A 59 22.740 36.171 5.183 1.00 15.58 O
+ATOM 454 CB TYR A 59 22.672 34.999 2.383 1.00 15.47 C
+ATOM 455 CG TYR A 59 22.799 33.967 1.302 1.00 16.03 C
+ATOM 456 CD1 TYR A 59 22.498 32.621 1.564 1.00 15.74 C
+ATOM 457 CD2 TYR A 59 23.223 34.351 0.048 1.00 16.40 C
+ATOM 458 CE1 TYR A 59 22.637 31.695 0.529 1.00 17.82 C
+ATOM 459 CE2 TYR A 59 23.350 33.426 -0.975 1.00 17.90 C
+ATOM 460 CZ TYR A 59 23.056 32.095 -0.735 1.00 17.92 C
+ATOM 461 OH TYR A 59 23.167 31.162 -1.734 1.00 22.43 O
+ATOM 462 N ASP A 60 24.274 37.420 4.106 1.00 16.54 N
+ATOM 463 CA ASP A 60 24.079 38.554 5.027 1.00 17.60 C
+ATOM 464 C ASP A 60 23.165 39.592 4.365 1.00 19.17 C
+ATOM 465 O ASP A 60 22.955 39.641 3.140 1.00 20.05 O
+ATOM 466 CB ASP A 60 25.435 39.080 5.447 1.00 19.30 C
+ATOM 467 CG ASP A 60 26.304 38.089 6.198 1.00 22.19 C
+ATOM 468 OD1 ASP A 60 25.790 37.308 7.020 1.00 21.72 O
+ATOM 469 OD2 ASP A 60 27.550 38.040 5.993 1.00 27.48 O
+ATOM 470 N GLN A 61 22.563 40.425 5.208 1.00 19.37 N
+ATOM 471 CA GLN A 61 21.722 41.557 4.844 1.00 20.55 C
+ATOM 472 C GLN A 61 20.626 41.135 3.856 1.00 19.43 C
+ATOM 473 O GLN A 61 20.482 41.657 2.746 1.00 24.73 O
+ATOM 474 CB GLN A 61 22.502 42.756 4.276 1.00 27.21 C
+ATOM 475 CG GLN A 61 23.330 43.510 5.321 1.00 35.10 C
+ATOM 476 CD GLN A 61 24.404 44.376 4.700 1.00 40.63 C
+ATOM 477 OE1 GLN A 61 24.194 45.497 4.204 1.00 49.12 O
+ATOM 478 NE2 GLN A 61 25.607 43.813 4.731 1.00 48.88 N
+ATOM 479 N ILE A 62 19.837 40.169 4.345 1.00 17.29 N
+ATOM 480 CA ILE A 62 18.699 39.681 3.579 1.00 16.87 C
+ATOM 481 C ILE A 62 17.428 40.218 4.221 1.00 17.43 C
+ATOM 482 O ILE A 62 17.203 40.146 5.440 1.00 18.08 O
+ATOM 483 CB ILE A 62 18.670 38.147 3.562 1.00 16.30 C
+ATOM 484 CG1 ILE A 62 19.962 37.574 2.955 1.00 16.96 C
+ATOM 485 CG2 ILE A 62 17.454 37.600 2.864 1.00 18.21 C
+ATOM 486 CD1 ILE A 62 20.120 38.000 1.499 1.00 18.51 C
+ATOM 487 N ILE A 63 16.585 40.804 3.396 1.00 19.78 N
+ATOM 488 CA ILE A 63 15.334 41.351 3.879 1.00 20.74 C
+ATOM 489 C ILE A 63 14.292 40.249 3.931 1.00 20.33 C
+ATOM 490 O ILE A 63 14.174 39.431 3.034 1.00 23.52 O
+ATOM 491 CB ILE A 63 14.842 42.517 2.984 1.00 24.87 C
+ATOM 492 CG1 ILE A 63 15.794 43.721 2.999 1.00 27.57 C
+ATOM 493 CG2 ILE A 63 13.444 42.892 3.399 1.00 31.46 C
+ATOM 494 CD1 ILE A 63 15.809 44.523 1.710 1.00 35.96 C
+ATOM 495 N ILE A 64 13.516 40.208 4.989 1.00 21.17 N
+ATOM 496 CA ILE A 64 12.490 39.186 5.128 1.00 21.98 C
+ATOM 497 C ILE A 64 11.244 39.859 5.683 1.00 22.71 C
+ATOM 498 O ILE A 64 11.368 40.886 6.383 1.00 26.97 O
+ATOM 499 CB ILE A 64 12.949 38.073 6.079 0.52 23.95 C
+ATOM 500 CG1 ILE A 64 14.041 37.148 5.511 0.52 23.37 C
+ATOM 501 CG2 ILE A 64 11.803 37.203 6.597 0.52 25.63 C
+ATOM 502 CD1 ILE A 64 14.003 35.789 6.193 0.52 22.99 C
+ATOM 503 N GLU A 65 10.077 39.309 5.378 1.00 21.96 N
+ATOM 504 CA GLU A 65 8.896 39.789 6.097 1.00 23.76 C
+ATOM 505 C GLU A 65 8.290 38.663 6.913 1.00 23.02 C
+ATOM 506 O GLU A 65 7.985 37.612 6.350 1.00 27.90 O
+ATOM 507 CB GLU A 65 7.849 40.324 5.111 1.00 27.91 C
+ATOM 508 CG GLU A 65 6.812 41.098 5.945 1.00 33.85 C
+ATOM 509 CD GLU A 65 5.506 41.005 5.198 1.00 36.89 C
+ATOM 510 OE1 GLU A 65 4.626 40.283 5.715 1.00 49.53 O
+ATOM 511 OE2 GLU A 65 5.466 41.677 4.142 1.00 47.46 O
+ATOM 512 N ILE A 66 8.144 38.887 8.230 1.00 21.11 N
+ATOM 513 CA ILE A 66 7.715 37.776 9.086 1.00 20.23 C
+ATOM 514 C ILE A 66 6.331 38.134 9.588 1.00 21.86 C
+ATOM 515 O ILE A 66 6.286 39.151 10.288 1.00 24.36 O
+ATOM 516 CB ILE A 66 8.710 37.563 10.236 1.00 23.30 C
+ATOM 517 CG1 ILE A 66 10.121 37.263 9.717 1.00 23.24 C
+ATOM 518 CG2 ILE A 66 8.265 36.500 11.218 1.00 24.96 C
+ATOM 519 CD1 ILE A 66 11.250 37.587 10.681 1.00 22.18 C
+ATOM 520 N ALA A 67 5.342 37.329 9.180 1.00 21.32 N
+ATOM 521 CA ALA A 67 3.963 37.607 9.589 1.00 23.98 C
+ATOM 522 C ALA A 67 3.647 39.082 9.463 1.00 25.03 C
+ATOM 523 O ALA A 67 3.106 39.690 10.376 1.00 26.10 O
+ATOM 524 CB ALA A 67 3.733 37.146 11.024 1.00 25.77 C
+ATOM 525 N GLY A 68 4.030 39.724 8.356 1.00 26.87 N
+ATOM 526 CA GLY A 68 3.661 41.136 8.230 1.00 28.28 C
+ATOM 527 C GLY A 68 4.742 42.117 8.586 1.00 28.35 C
+ATOM 528 O GLY A 68 4.659 43.296 8.242 1.00 34.84 O
+ATOM 529 N HIS A 69 5.770 41.675 9.279 1.00 28.13 N
+ATOM 530 CA HIS A 69 6.757 42.552 9.898 1.00 28.46 C
+ATOM 531 C HIS A 69 8.095 42.539 9.189 1.00 28.17 C
+ATOM 532 O HIS A 69 8.747 41.489 9.163 1.00 27.75 O
+ATOM 533 CB HIS A 69 6.967 42.067 11.344 1.00 29.67 C
+ATOM 534 CG HIS A 69 5.821 42.321 12.270 1.00 32.45 C
+ATOM 535 ND1 HIS A 69 4.612 41.667 12.250 1.00 33.76 N
+ATOM 536 CD2 HIS A 69 5.728 43.197 13.299 1.00 32.33 C
+ATOM 537 CE1 HIS A 69 3.806 42.120 13.207 1.00 33.72 C
+ATOM 538 NE2 HIS A 69 4.460 43.062 13.871 1.00 32.75 N
+ATOM 539 N LYS A 70 8.567 43.641 8.623 1.00 28.53 N
+ATOM 540 CA LYS A 70 9.834 43.676 7.898 1.00 28.54 C
+ATOM 541 C LYS A 70 11.046 43.632 8.820 1.00 27.30 C
+ATOM 542 O LYS A 70 11.110 44.208 9.914 1.00 29.59 O
+ATOM 543 CB LYS A 70 9.862 44.951 7.041 0.65 30.52 C
+ATOM 544 CG LYS A 70 11.173 45.702 7.034 0.65 31.68 C
+ATOM 545 CD LYS A 70 10.993 47.206 6.818 0.65 33.35 C
+ATOM 546 CE LYS A 70 12.038 47.910 7.687 0.65 34.79 C
+ATOM 547 NZ LYS A 70 13.023 46.889 8.172 0.65 32.70 N
+ATOM 548 N ALA A 71 12.070 42.917 8.340 1.00 24.38 N
+ATOM 549 CA ALA A 71 13.332 42.983 9.091 1.00 21.62 C
+ATOM 550 C ALA A 71 14.459 42.683 8.105 1.00 20.51 C
+ATOM 551 O ALA A 71 14.147 42.349 6.964 1.00 25.79 O
+ATOM 552 CB ALA A 71 13.330 42.046 10.273 1.00 25.06 C
+ATOM 553 N ILE A 72 15.689 42.845 8.569 1.00 17.40 N
+ATOM 554 CA ILE A 72 16.862 42.534 7.754 1.00 17.51 C
+ATOM 555 C ILE A 72 17.872 41.777 8.617 1.00 16.22 C
+ATOM 556 O ILE A 72 18.051 42.123 9.790 1.00 16.88 O
+ATOM 557 CB ILE A 72 17.528 43.774 7.163 1.00 18.08 C
+ATOM 558 CG1 ILE A 72 18.735 43.468 6.259 1.00 21.32 C
+ATOM 559 CG2 ILE A 72 18.000 44.757 8.234 1.00 22.75 C
+ATOM 560 CD1 ILE A 72 18.948 44.524 5.170 1.00 24.02 C
+ATOM 561 N GLY A 73 18.522 40.753 8.047 1.00 15.35 N
+ATOM 562 CA GLY A 73 19.551 40.111 8.879 1.00 17.24 C
+ATOM 563 C GLY A 73 20.150 38.982 8.063 1.00 16.12 C
+ATOM 564 O GLY A 73 19.913 38.879 6.864 1.00 16.10 O
+ATOM 565 N THR A 74 20.948 38.168 8.733 1.00 14.95 N
+ATOM 566 CA THR A 74 21.601 37.040 8.082 1.00 14.85 C
+ATOM 567 C THR A 74 20.615 35.879 7.961 1.00 14.25 C
+ATOM 568 O THR A 74 19.831 35.647 8.899 1.00 15.18 O
+ATOM 569 CB THR A 74 22.808 36.579 8.920 1.00 14.46 C
+ATOM 570 OG1 THR A 74 23.768 37.652 8.934 1.00 17.51 O
+ATOM 571 CG2 THR A 74 23.464 35.327 8.357 1.00 16.50 C
+ATOM 572 N VAL A 75 20.657 35.174 6.835 1.00 13.86 N
+ATOM 573 CA VAL A 75 19.835 33.993 6.627 1.00 12.61 C
+ATOM 574 C VAL A 75 20.742 32.846 6.200 1.00 11.64 C
+ATOM 575 O VAL A 75 21.596 33.042 5.316 1.00 14.16 O
+ATOM 576 CB VAL A 75 18.736 34.227 5.581 1.00 14.33 C
+ATOM 577 CG1 VAL A 75 17.983 32.943 5.222 1.00 16.22 C
+ATOM 578 CG2 VAL A 75 17.759 35.270 6.151 1.00 17.91 C
+ATOM 579 N LEU A 76 20.558 31.718 6.846 1.00 11.95 N
+ATOM 580 CA LEU A 76 21.356 30.521 6.537 1.00 11.34 C
+ATOM 581 C LEU A 76 20.514 29.601 5.685 1.00 12.93 C
+ATOM 582 O LEU A 76 19.335 29.429 6.034 1.00 15.32 O
+ATOM 583 CB LEU A 76 21.788 29.803 7.830 1.00 11.04 C
+ATOM 584 CG LEU A 76 22.486 30.742 8.840 1.00 10.93 C
+ATOM 585 CD1 LEU A 76 22.896 29.930 10.076 1.00 12.00 C
+ATOM 586 CD2 LEU A 76 23.695 31.442 8.243 1.00 12.56 C
+ATOM 587 N VAL A 77 21.052 29.056 4.609 1.00 13.06 N
+ATOM 588 CA VAL A 77 20.335 28.176 3.711 1.00 12.63 C
+ATOM 589 C VAL A 77 21.014 26.808 3.665 1.00 12.66 C
+ATOM 590 O VAL A 77 22.225 26.733 3.425 1.00 15.45 O
+ATOM 591 CB VAL A 77 20.287 28.757 2.278 1.00 13.07 C
+ATOM 592 CG1 VAL A 77 19.495 27.818 1.376 1.00 13.34 C
+ATOM 593 CG2 VAL A 77 19.681 30.163 2.315 1.00 16.73 C
+ATOM 594 N GLY A 78 20.235 25.739 3.873 1.00 14.47 N
+ATOM 595 CA GLY A 78 20.832 24.398 3.893 1.00 15.47 C
+ATOM 596 C GLY A 78 19.781 23.360 4.295 1.00 16.55 C
+ATOM 597 O GLY A 78 18.563 23.629 4.335 1.00 16.61 O
+ATOM 598 N PRO A 79 20.264 22.146 4.537 1.00 15.89 N
+ATOM 599 CA PRO A 79 19.355 20.985 4.710 1.00 17.38 C
+ATOM 600 C PRO A 79 18.761 20.906 6.099 1.00 17.41 C
+ATOM 601 O PRO A 79 18.930 19.907 6.813 1.00 22.20 O
+ATOM 602 CB PRO A 79 20.294 19.794 4.448 1.00 18.87 C
+ATOM 603 CG PRO A 79 21.651 20.287 4.854 1.00 18.38 C
+ATOM 604 CD PRO A 79 21.678 21.771 4.507 1.00 17.12 C
+ATOM 605 N THR A 80 18.057 21.957 6.501 1.00 17.21 N
+ATOM 606 CA THR A 80 17.293 21.934 7.741 1.00 16.41 C
+ATOM 607 C THR A 80 15.968 21.182 7.570 1.00 15.38 C
+ATOM 608 O THR A 80 15.314 21.332 6.549 1.00 17.33 O
+ATOM 609 CB THR A 80 17.017 23.373 8.210 1.00 15.23 C
+ATOM 610 OG1 THR A 80 16.193 23.313 9.391 1.00 15.47 O
+ATOM 611 CG2 THR A 80 16.284 24.251 7.192 1.00 15.10 C
+ATOM 612 N PRO A 81 15.540 20.380 8.533 1.00 16.69 N
+ATOM 613 CA PRO A 81 14.244 19.740 8.433 1.00 17.49 C
+ATOM 614 C PRO A 81 13.040 20.662 8.627 1.00 17.88 C
+ATOM 615 O PRO A 81 11.901 20.217 8.351 1.00 22.32 O
+ATOM 616 CB PRO A 81 14.237 18.705 9.582 1.00 19.74 C
+ATOM 617 CG PRO A 81 15.170 19.322 10.551 1.00 21.98 C
+ATOM 618 CD PRO A 81 16.268 19.992 9.770 1.00 20.48 C
+ATOM 619 N ALA A 82 13.229 21.874 9.105 1.00 18.75 N
+ATOM 620 CA ALA A 82 12.218 22.876 9.255 1.00 18.74 C
+ATOM 621 C ALA A 82 12.796 24.266 8.977 1.00 15.91 C
+ATOM 622 O ALA A 82 13.862 24.627 9.444 1.00 18.37 O
+ATOM 623 CB ALA A 82 11.656 22.862 10.674 1.00 26.90 C
+ATOM 624 N ASN A 83 12.082 25.104 8.227 1.00 14.65 N
+ATOM 625 CA ASN A 83 12.408 26.530 8.169 1.00 13.52 C
+ATOM 626 C ASN A 83 12.218 27.146 9.545 1.00 12.84 C
+ATOM 627 O ASN A 83 11.129 26.929 10.128 1.00 14.08 O
+ATOM 628 CB ASN A 83 11.462 27.214 7.178 1.00 13.52 C
+ATOM 629 CG ASN A 83 11.582 26.694 5.759 1.00 13.83 C
+ATOM 630 OD1 ASN A 83 12.689 26.263 5.410 1.00 16.38 O
+ATOM 631 ND2 ASN A 83 10.475 26.781 5.028 1.00 14.65 N
+ATOM 632 N ILE A 84 13.230 27.883 10.022 1.00 11.81 N
+ATOM 633 CA ILE A 84 13.091 28.430 11.366 1.00 11.69 C
+ATOM 634 C ILE A 84 13.481 29.911 11.304 1.00 12.15 C
+ATOM 635 O ILE A 84 14.441 30.279 10.617 1.00 14.45 O
+ATOM 636 CB ILE A 84 13.945 27.716 12.418 1.00 14.75 C
+ATOM 637 CG1 ILE A 84 15.418 27.767 12.089 1.00 17.91 C
+ATOM 638 CG2 ILE A 84 13.460 26.270 12.644 1.00 19.10 C
+ATOM 639 CD1 ILE A 84 16.306 26.955 13.011 1.00 19.51 C
+ATOM 640 N ILE A 85 12.746 30.717 12.054 1.00 11.84 N
+ATOM 641 CA ILE A 85 13.098 32.106 12.338 1.00 11.88 C
+ATOM 642 C ILE A 85 13.732 32.145 13.726 1.00 9.91 C
+ATOM 643 O ILE A 85 13.050 31.836 14.726 1.00 12.65 O
+ATOM 644 CB ILE A 85 11.872 33.013 12.294 1.00 12.54 C
+ATOM 645 CG1 ILE A 85 11.141 32.957 10.961 1.00 14.71 C
+ATOM 646 CG2 ILE A 85 12.266 34.449 12.605 1.00 15.27 C
+ATOM 647 CD1 ILE A 85 12.043 33.058 9.748 1.00 17.71 C
+ATOM 648 N GLY A 86 15.025 32.426 13.770 1.00 10.76 N
+ATOM 649 CA GLY A 86 15.729 32.394 15.060 1.00 11.07 C
+ATOM 650 C GLY A 86 15.867 33.785 15.642 1.00 10.34 C
+ATOM 651 O GLY A 86 15.333 34.770 15.130 1.00 11.85 O
+ATOM 652 N ARG A 87 16.644 33.882 16.723 1.00 10.36 N
+ATOM 653 CA ARG A 87 16.626 35.112 17.508 1.00 10.28 C
+ATOM 654 C ARG A 87 17.165 36.300 16.729 1.00 11.41 C
+ATOM 655 O ARG A 87 16.793 37.438 17.020 1.00 12.52 O
+ATOM 656 CB ARG A 87 17.462 34.930 18.789 1.00 10.90 C
+ATOM 657 CG ARG A 87 16.802 33.971 19.771 1.00 11.33 C
+ATOM 658 CD ARG A 87 17.572 33.915 21.097 1.00 11.82 C
+ATOM 659 NE ARG A 87 18.957 33.451 20.867 1.00 11.97 N
+ATOM 660 CZ ARG A 87 20.053 34.184 20.803 1.00 11.90 C
+ATOM 661 NH1 ARG A 87 20.056 35.535 20.976 1.00 13.99 N
+ATOM 662 NH2 ARG A 87 21.204 33.580 20.557 1.00 14.71 N
+ATOM 663 N ASN A 88 18.073 36.073 15.765 1.00 11.94 N
+ATOM 664 CA ASN A 88 18.634 37.229 15.050 1.00 12.67 C
+ATOM 665 C ASN A 88 17.563 38.029 14.329 1.00 12.79 C
+ATOM 666 O ASN A 88 17.735 39.224 14.105 1.00 14.27 O
+ATOM 667 CB ASN A 88 19.700 36.734 14.081 1.00 12.37 C
+ATOM 668 CG ASN A 88 19.118 36.032 12.860 1.00 12.81 C
+ATOM 669 OD1 ASN A 88 18.357 35.079 12.958 1.00 14.74 O
+ATOM 670 ND2 ASN A 88 19.518 36.543 11.708 1.00 15.30 N
+ATOM 671 N LEU A 89 16.436 37.400 13.970 1.00 12.31 N
+ATOM 672 CA LEU A 89 15.351 38.160 13.348 1.00 12.39 C
+ATOM 673 C LEU A 89 14.179 38.329 14.284 1.00 12.59 C
+ATOM 674 O LEU A 89 13.423 39.299 14.179 1.00 13.54 O
+ATOM 675 CB LEU A 89 14.896 37.514 12.034 1.00 13.87 C
+ATOM 676 CG LEU A 89 15.991 37.625 10.944 1.00 16.29 C
+ATOM 677 CD1 LEU A 89 15.607 36.769 9.755 1.00 21.23 C
+ATOM 678 CD2 LEU A 89 16.218 39.072 10.540 1.00 21.88 C
+ATOM 679 N LEU A 90 13.987 37.414 15.239 1.00 12.66 N
+ATOM 680 CA LEU A 90 12.907 37.610 16.210 1.00 12.13 C
+ATOM 681 C LEU A 90 13.107 38.897 16.986 1.00 13.14 C
+ATOM 682 O LEU A 90 12.136 39.589 17.330 1.00 13.75 O
+ATOM 683 CB LEU A 90 12.799 36.462 17.227 1.00 12.72 C
+ATOM 684 CG LEU A 90 12.402 35.103 16.616 1.00 12.92 C
+ATOM 685 CD1 LEU A 90 12.649 33.987 17.613 1.00 15.34 C
+ATOM 686 CD2 LEU A 90 10.939 35.032 16.152 1.00 15.95 C
+ATOM 687 N THR A 91 14.346 39.263 17.300 1.00 13.48 N
+ATOM 688 CA THR A 91 14.491 40.545 18.020 1.00 12.35 C
+ATOM 689 C THR A 91 13.961 41.732 17.226 1.00 12.55 C
+ATOM 690 O THR A 91 13.424 42.697 17.786 1.00 13.82 O
+ATOM 691 CB THR A 91 15.976 40.776 18.344 1.00 12.93 C
+ATOM 692 OG1 THR A 91 16.686 40.796 17.071 1.00 13.73 O
+ATOM 693 CG2 THR A 91 16.545 39.728 19.282 1.00 13.05 C
+ATOM 694 N GLN A 92 14.178 41.673 15.898 1.00 12.86 N
+ATOM 695 CA GLN A 92 13.911 42.822 15.038 1.00 14.04 C
+ATOM 696 C GLN A 92 12.413 43.069 14.881 1.00 14.73 C
+ATOM 697 O GLN A 92 12.027 44.181 14.597 1.00 16.92 O
+ATOM 698 CB GLN A 92 14.508 42.610 13.638 1.00 13.41 C
+ATOM 699 CG GLN A 92 16.036 42.438 13.683 1.00 13.22 C
+ATOM 700 CD GLN A 92 16.749 43.649 14.258 1.00 13.40 C
+ATOM 701 OE1 GLN A 92 16.934 44.656 13.557 1.00 14.72 O
+ATOM 702 NE2 GLN A 92 17.186 43.590 15.528 1.00 14.43 N
+ATOM 703 N ILE A 93 11.628 42.000 15.058 1.00 15.45 N
+ATOM 704 CA ILE A 93 10.177 42.208 15.018 1.00 15.42 C
+ATOM 705 C ILE A 93 9.592 42.410 16.402 1.00 15.65 C
+ATOM 706 O ILE A 93 8.369 42.521 16.563 1.00 19.24 O
+ATOM 707 CB ILE A 93 9.514 41.029 14.280 1.00 17.08 C
+ATOM 708 CG1 ILE A 93 9.490 39.734 15.093 1.00 17.77 C
+ATOM 709 CG2 ILE A 93 10.171 40.858 12.909 1.00 19.61 C
+ATOM 710 CD1 ILE A 93 8.735 38.626 14.389 1.00 19.09 C
+ATOM 711 N GLY A 94 10.457 42.523 17.413 1.00 15.46 N
+ATOM 712 CA GLY A 94 10.023 42.829 18.758 1.00 15.87 C
+ATOM 713 C GLY A 94 9.461 41.633 19.501 1.00 15.34 C
+ATOM 714 O GLY A 94 8.688 41.841 20.449 1.00 20.45 O
+ATOM 715 N ALA A 95 9.798 40.394 19.095 1.00 15.26 N
+ATOM 716 CA ALA A 95 9.204 39.238 19.759 1.00 14.05 C
+ATOM 717 C ALA A 95 9.764 39.002 21.152 1.00 14.77 C
+ATOM 718 O ALA A 95 10.969 39.083 21.326 1.00 15.72 O
+ATOM 719 CB ALA A 95 9.421 37.936 18.962 1.00 15.61 C
+ATOM 720 N THR A 96 8.896 38.662 22.096 1.00 14.04 N
+ATOM 721 CA THR A 96 9.273 38.340 23.456 1.00 15.14 C
+ATOM 722 C THR A 96 8.507 37.092 23.901 1.00 14.51 C
+ATOM 723 O THR A 96 7.431 36.743 23.411 1.00 14.06 O
+ATOM 724 CB THR A 96 8.976 39.436 24.496 1.00 18.10 C
+ATOM 725 OG1 THR A 96 7.584 39.781 24.466 1.00 20.46 O
+ATOM 726 CG2 THR A 96 9.703 40.727 24.158 1.00 19.86 C
+ATOM 727 N LEU A 97 9.129 36.413 24.854 1.00 15.73 N
+ATOM 728 CA LEU A 97 8.485 35.316 25.543 1.00 15.66 C
+ATOM 729 C LEU A 97 7.864 35.850 26.831 1.00 16.03 C
+ATOM 730 O LEU A 97 8.559 36.570 27.565 1.00 21.43 O
+ATOM 731 CB LEU A 97 9.486 34.218 25.903 1.00 19.80 C
+ATOM 732 CG LEU A 97 9.525 32.945 25.112 1.00 25.29 C
+ATOM 733 CD1 LEU A 97 10.451 31.950 25.824 1.00 31.96 C
+ATOM 734 CD2 LEU A 97 8.169 32.308 24.885 1.00 22.91 C
+ATOM 735 N ASN A 98 6.603 35.503 27.072 1.00 14.76 N
+ATOM 736 CA ASN A 98 5.993 36.057 28.290 1.00 16.65 C
+ATOM 737 C ASN A 98 5.305 34.982 29.119 1.00 17.83 C
+ATOM 738 O ASN A 98 4.578 34.143 28.580 1.00 17.37 O
+ATOM 739 CB ASN A 98 4.986 37.160 27.900 1.00 19.25 C
+ATOM 740 CG ASN A 98 5.613 38.344 27.195 1.00 20.37 C
+ATOM 741 OD1 ASN A 98 5.893 39.397 27.768 1.00 30.17 O
+ATOM 742 ND2 ASN A 98 5.921 38.212 25.921 1.00 20.93 N
+ATOM 743 N PHE A 99 5.553 34.993 30.437 1.00 19.07 N
+ATOM 744 CA PHE A 99 4.831 34.092 31.332 1.00 20.66 C
+ATOM 745 C PHE A 99 4.824 34.722 32.715 1.00 24.61 C
+ATOM 746 O PHE A 99 4.237 34.103 33.617 1.00 29.91 O
+ATOM 747 CB PHE A 99 5.414 32.681 31.319 1.00 20.24 C
+ATOM 748 CG PHE A 99 6.872 32.527 31.686 1.00 22.25 C
+ATOM 749 CD1 PHE A 99 7.862 32.616 30.717 1.00 24.67 C
+ATOM 750 CD2 PHE A 99 7.186 32.284 33.013 1.00 23.81 C
+ATOM 751 CE1 PHE A 99 9.196 32.457 31.079 1.00 26.35 C
+ATOM 752 CE2 PHE A 99 8.518 32.152 33.376 1.00 26.08 C
+ATOM 753 CZ PHE A 99 9.511 32.267 32.416 1.00 28.01 C
+ATOM 754 OXT PHE A 99 5.422 35.830 32.822 1.00 28.22 O
+TER 755 PHE A 99
+ATOM 756 N PRO B 1 7.540 36.850 33.674 1.00 33.19 N
+ATOM 757 CA PRO B 1 8.460 37.825 33.117 1.00 31.41 C
+ATOM 758 C PRO B 1 8.214 38.046 31.625 1.00 27.70 C
+ATOM 759 O PRO B 1 7.489 37.283 31.017 1.00 28.51 O
+ATOM 760 CB PRO B 1 9.820 37.140 33.264 1.00 34.99 C
+ATOM 761 CG PRO B 1 9.539 35.672 33.254 1.00 36.02 C
+ATOM 762 CD PRO B 1 8.115 35.481 33.693 1.00 35.76 C
+ATOM 763 N GLN B 2 8.837 39.097 31.124 1.00 25.37 N
+ATOM 764 CA GLN B 2 8.915 39.287 29.688 1.00 24.48 C
+ATOM 765 C GLN B 2 10.361 39.120 29.239 1.00 24.05 C
+ATOM 766 O GLN B 2 11.207 39.880 29.736 1.00 33.89 O
+ATOM 767 CB GLN B 2 8.385 40.678 29.324 1.00 27.58 C
+ATOM 768 CG GLN B 2 8.633 40.942 27.830 1.00 29.46 C
+ATOM 769 CD GLN B 2 7.775 42.090 27.349 1.00 30.54 C
+ATOM 770 OE1 GLN B 2 6.746 41.842 26.726 1.00 36.27 O
+ATOM 771 NE2 GLN B 2 8.160 43.326 27.635 1.00 32.27 N
+ATOM 772 N ILE B 3 10.648 38.162 28.372 1.00 18.28 N
+ATOM 773 CA ILE B 3 12.019 37.845 28.017 1.00 17.41 C
+ATOM 774 C ILE B 3 12.292 38.245 26.577 1.00 15.81 C
+ATOM 775 O ILE B 3 11.639 37.731 25.663 1.00 15.97 O
+ATOM 776 CB ILE B 3 12.248 36.317 28.182 1.00 18.78 C
+ATOM 777 CG1 ILE B 3 11.927 35.848 29.591 1.00 20.74 C
+ATOM 778 CG2 ILE B 3 13.657 35.956 27.719 1.00 22.88 C
+ATOM 779 CD1 ILE B 3 11.890 34.351 29.802 1.00 27.32 C
+ATOM 780 N THR B 4 13.227 39.173 26.403 1.00 16.74 N
+ATOM 781 CA THR B 4 13.645 39.550 25.048 1.00 16.22 C
+ATOM 782 C THR B 4 14.631 38.501 24.531 1.00 14.65 C
+ATOM 783 O THR B 4 15.035 37.621 25.305 1.00 15.97 O
+ATOM 784 CB THR B 4 14.223 40.977 25.042 1.00 16.68 C
+ATOM 785 OG1 THR B 4 15.379 41.043 25.889 1.00 18.59 O
+ATOM 786 CG2 THR B 4 13.242 41.998 25.619 1.00 22.58 C
+ATOM 787 N LEU B 5 14.977 38.647 23.258 1.00 12.73 N
+ATOM 788 CA LEU B 5 15.757 37.578 22.618 1.00 12.75 C
+ATOM 789 C LEU B 5 17.117 37.996 22.089 1.00 11.37 C
+ATOM 790 O LEU B 5 17.657 37.307 21.221 1.00 12.60 O
+ATOM 791 CB LEU B 5 14.848 36.954 21.543 1.00 13.32 C
+ATOM 792 CG LEU B 5 13.577 36.309 22.117 1.00 13.68 C
+ATOM 793 CD1 LEU B 5 12.597 35.983 20.989 1.00 17.29 C
+ATOM 794 CD2 LEU B 5 13.878 35.048 22.927 1.00 14.44 C
+ATOM 795 N TRP B 6 17.653 39.092 22.616 1.00 12.15 N
+ATOM 796 CA TRP B 6 18.981 39.566 22.255 1.00 12.94 C
+ATOM 797 C TRP B 6 20.049 38.586 22.726 1.00 13.09 C
+ATOM 798 O TRP B 6 21.096 38.515 22.085 1.00 16.04 O
+ATOM 799 CB TRP B 6 19.215 40.974 22.829 1.00 13.64 C
+ATOM 800 CG TRP B 6 18.119 41.914 22.398 1.00 14.24 C
+ATOM 801 CD1 TRP B 6 17.017 42.282 23.129 1.00 13.51 C
+ATOM 802 CD2 TRP B 6 17.999 42.596 21.131 1.00 14.71 C
+ATOM 803 NE1 TRP B 6 16.230 43.154 22.415 1.00 14.33 N
+ATOM 804 CE2 TRP B 6 16.811 43.352 21.194 1.00 14.62 C
+ATOM 805 CE3 TRP B 6 18.815 42.606 19.997 1.00 13.53 C
+ATOM 806 CZ2 TRP B 6 16.357 44.151 20.158 1.00 14.01 C
+ATOM 807 CZ3 TRP B 6 18.369 43.406 18.948 1.00 14.10 C
+ATOM 808 CH2 TRP B 6 17.177 44.130 19.070 1.00 14.26 C
+ATOM 809 N LYS B 7 19.768 37.865 23.811 1.00 13.99 N
+ATOM 810 CA LYS B 7 20.590 36.765 24.282 1.00 15.82 C
+ATOM 811 C LYS B 7 19.786 35.459 24.315 1.00 12.78 C
+ATOM 812 O LYS B 7 18.564 35.497 24.187 1.00 13.43 O
+ATOM 813 CB LYS B 7 21.180 37.067 25.657 0.37 19.06 C
+ATOM 814 CG LYS B 7 21.590 38.524 25.808 0.37 20.63 C
+ATOM 815 CD LYS B 7 22.555 38.703 26.963 0.37 23.49 C
+ATOM 816 CE LYS B 7 22.283 37.744 28.109 0.37 24.87 C
+ATOM 817 NZ LYS B 7 23.463 37.684 29.025 0.37 28.54 N
+ATOM 818 N ARG B 8 20.426 34.305 24.462 1.00 13.82 N
+ATOM 819 CA ARG B 8 19.677 33.025 24.570 1.00 12.56 C
+ATOM 820 C ARG B 8 18.774 33.126 25.770 1.00 12.48 C
+ATOM 821 O ARG B 8 19.195 33.619 26.824 1.00 14.72 O
+ATOM 822 CB ARG B 8 20.613 31.835 24.672 1.00 13.33 C
+ATOM 823 CG ARG B 8 21.379 31.544 23.389 1.00 13.57 C
+ATOM 824 CD ARG B 8 22.453 30.486 23.676 1.00 14.85 C
+ATOM 825 NE ARG B 8 23.145 30.239 22.392 1.00 15.49 N
+ATOM 826 CZ ARG B 8 24.312 29.590 22.333 1.00 18.68 C
+ATOM 827 NH1 ARG B 8 24.873 29.174 23.481 1.00 22.94 N
+ATOM 828 NH2 ARG B 8 24.856 29.397 21.141 1.00 19.04 N
+ATOM 829 N PRO B 9 17.515 32.709 25.656 1.00 12.72 N
+ATOM 830 CA PRO B 9 16.611 32.687 26.823 1.00 13.32 C
+ATOM 831 C PRO B 9 16.867 31.517 27.768 1.00 12.45 C
+ATOM 832 O PRO B 9 16.133 30.527 27.801 1.00 13.92 O
+ATOM 833 CB PRO B 9 15.252 32.640 26.118 1.00 13.12 C
+ATOM 834 CG PRO B 9 15.526 31.817 24.880 1.00 12.92 C
+ATOM 835 CD PRO B 9 16.856 32.367 24.392 1.00 13.52 C
+ATOM 836 N LEU B 10 17.943 31.685 28.540 1.00 13.94 N
+ATOM 837 CA LEU B 10 18.365 30.712 29.513 1.00 13.43 C
+ATOM 838 C LEU B 10 17.720 31.012 30.851 1.00 12.79 C
+ATOM 839 O LEU B 10 17.698 32.181 31.254 1.00 17.46 O
+ATOM 840 CB LEU B 10 19.896 30.673 29.724 1.00 15.34 C
+ATOM 841 CG LEU B 10 20.666 30.237 28.461 1.00 18.50 C
+ATOM 842 CD1 LEU B 10 22.129 30.598 28.623 1.00 23.00 C
+ATOM 843 CD2 LEU B 10 20.550 28.748 28.161 1.00 23.59 C
+ATOM 844 N VAL B 11 17.211 29.947 31.485 1.00 12.50 N
+ATOM 845 CA VAL B 11 16.624 30.128 32.814 1.00 13.43 C
+ATOM 846 C VAL B 11 17.122 29.039 33.744 1.00 12.99 C
+ATOM 847 O VAL B 11 17.656 28.011 33.267 1.00 15.53 O
+ATOM 848 CB VAL B 11 15.091 30.046 32.769 1.00 13.93 C
+ATOM 849 CG1 VAL B 11 14.516 31.149 31.888 1.00 18.30 C
+ATOM 850 CG2 VAL B 11 14.640 28.662 32.340 1.00 14.60 C
+ATOM 851 N THR B 12 16.975 29.223 35.040 1.00 13.61 N
+ATOM 852 CA THR B 12 17.269 28.108 35.951 1.00 13.94 C
+ATOM 853 C THR B 12 16.063 27.202 36.097 1.00 12.93 C
+ATOM 854 O THR B 12 14.915 27.659 36.223 1.00 15.80 O
+ATOM 855 CB THR B 12 17.683 28.639 37.350 1.00 17.84 C
+ATOM 856 OG1 THR B 12 18.802 29.490 37.176 1.00 24.61 O
+ATOM 857 CG2 THR B 12 18.145 27.488 38.239 1.00 23.91 C
+ATOM 858 N ILE B 13 16.305 25.885 36.093 1.00 13.03 N
+ATOM 859 CA ILE B 13 15.293 24.869 36.319 1.00 12.54 C
+ATOM 860 C ILE B 13 15.700 24.075 37.550 1.00 11.49 C
+ATOM 861 O ILE B 13 16.885 24.077 37.945 1.00 14.88 O
+ATOM 862 CB ILE B 13 15.080 23.921 35.115 1.00 12.79 C
+ATOM 863 CG1 ILE B 13 16.292 23.067 34.775 1.00 14.94 C
+ATOM 864 CG2 ILE B 13 14.659 24.712 33.881 1.00 13.63 C
+ATOM 865 CD1 ILE B 13 16.007 21.940 33.812 1.00 14.99 C
+ATOM 866 N LYS B 14 14.727 23.443 38.175 1.00 13.44 N
+ATOM 867 CA LYS B 14 15.023 22.548 39.296 1.00 13.32 C
+ATOM 868 C LYS B 14 14.355 21.204 39.012 1.00 13.05 C
+ATOM 869 O LYS B 14 13.152 21.140 38.766 1.00 14.43 O
+ATOM 870 CB LYS B 14 14.562 23.110 40.652 1.00 15.17 C
+ATOM 871 CG LYS B 14 15.077 22.227 41.790 1.00 14.59 C
+ATOM 872 CD LYS B 14 14.985 22.885 43.158 1.00 18.37 C
+ATOM 873 CE LYS B 14 13.600 23.179 43.649 1.00 21.03 C
+ATOM 874 NZ LYS B 14 13.656 23.586 45.121 1.00 22.56 N
+ATOM 875 N ILE B 15 15.198 20.172 39.047 1.00 15.00 N
+ATOM 876 CA ILE B 15 14.691 18.818 38.754 1.00 15.68 C
+ATOM 877 C ILE B 15 15.486 17.887 39.654 1.00 17.92 C
+ATOM 878 O ILE B 15 16.705 18.086 39.809 1.00 19.61 O
+ATOM 879 CB ILE B 15 14.804 18.513 37.245 1.00 18.13 C
+ATOM 880 CG1 ILE B 15 14.233 17.134 36.876 1.00 20.39 C
+ATOM 881 CG2 ILE B 15 16.220 18.685 36.726 1.00 19.30 C
+ATOM 882 CD1 ILE B 15 14.013 16.988 35.376 1.00 23.12 C
+ATOM 883 N GLY B 16 14.873 16.925 40.316 1.00 20.44 N
+ATOM 884 CA GLY B 16 15.575 15.997 41.190 1.00 24.25 C
+ATOM 885 C GLY B 16 16.401 16.737 42.236 1.00 26.13 C
+ATOM 886 O GLY B 16 17.495 16.297 42.617 1.00 28.49 O
+ATOM 887 N GLY B 17 15.892 17.883 42.720 1.00 25.13 N
+ATOM 888 CA GLY B 17 16.536 18.597 43.827 1.00 24.84 C
+ATOM 889 C GLY B 17 17.717 19.449 43.419 1.00 22.22 C
+ATOM 890 O GLY B 17 18.366 20.113 44.251 1.00 22.84 O
+ATOM 891 N GLN B 18 18.024 19.456 42.116 1.00 19.99 N
+ATOM 892 CA GLN B 18 19.227 20.165 41.710 1.00 20.56 C
+ATOM 893 C GLN B 18 18.883 21.262 40.719 1.00 16.69 C
+ATOM 894 O GLN B 18 17.917 21.132 39.961 1.00 18.35 O
+ATOM 895 CB GLN B 18 20.201 19.180 41.058 1.00 26.24 C
+ATOM 896 CG GLN B 18 20.856 18.276 42.097 1.00 30.06 C
+ATOM 897 CD GLN B 18 21.287 19.028 43.357 1.00 35.78 C
+ATOM 898 OE1 GLN B 18 20.739 18.901 44.473 1.00 46.85 O
+ATOM 899 NE2 GLN B 18 22.329 19.862 43.250 1.00 46.22 N
+ATOM 900 N LEU B 19 19.685 22.311 40.756 1.00 17.05 N
+ATOM 901 CA LEU B 19 19.459 23.414 39.831 1.00 16.32 C
+ATOM 902 C LEU B 19 20.252 23.205 38.529 1.00 16.20 C
+ATOM 903 O LEU B 19 21.452 22.859 38.594 1.00 20.10 O
+ATOM 904 CB LEU B 19 19.895 24.741 40.448 1.00 15.67 C
+ATOM 905 CG LEU B 19 19.199 25.165 41.729 1.00 16.01 C
+ATOM 906 CD1 LEU B 19 19.759 26.510 42.153 1.00 20.25 C
+ATOM 907 CD2 LEU B 19 17.688 25.182 41.521 1.00 17.84 C
+ATOM 908 N LYS B 20 19.663 23.453 37.379 1.00 15.45 N
+ATOM 909 CA LYS B 20 20.356 23.332 36.090 1.00 16.89 C
+ATOM 910 C LYS B 20 19.983 24.558 35.270 1.00 16.74 C
+ATOM 911 O LYS B 20 18.981 25.200 35.611 1.00 16.83 O
+ATOM 912 CB LYS B 20 19.937 22.084 35.310 1.00 17.29 C
+ATOM 913 CG LYS B 20 20.241 20.806 36.121 1.00 21.10 C
+ATOM 914 CD LYS B 20 19.543 19.667 35.365 1.00 25.28 C
+ATOM 915 CE LYS B 20 19.668 18.357 36.127 1.00 30.24 C
+ATOM 916 NZ LYS B 20 20.885 17.628 35.672 1.00 39.92 N
+ATOM 917 N GLU B 21 20.750 24.831 34.215 1.00 15.96 N
+ATOM 918 CA GLU B 21 20.390 25.856 33.259 1.00 15.31 C
+ATOM 919 C GLU B 21 19.700 25.249 32.054 1.00 12.44 C
+ATOM 920 O GLU B 21 20.149 24.170 31.636 1.00 14.40 O
+ATOM 921 CB GLU B 21 21.705 26.482 32.805 0.44 18.61 C
+ATOM 922 CG GLU B 21 21.577 27.831 32.133 0.44 20.87 C
+ATOM 923 CD GLU B 21 22.732 28.677 32.686 0.44 23.45 C
+ATOM 924 OE1 GLU B 21 23.344 29.435 31.924 0.44 29.26 O
+ATOM 925 OE2 GLU B 21 22.999 28.523 33.903 0.44 28.86 O
+ATOM 926 N ALA B 22 18.655 25.855 31.511 1.00 11.10 N
+ATOM 927 CA ALA B 22 18.018 25.323 30.300 1.00 10.27 C
+ATOM 928 C ALA B 22 17.514 26.461 29.412 1.00 11.16 C
+ATOM 929 O ALA B 22 17.264 27.595 29.914 1.00 12.51 O
+ATOM 930 CB ALA B 22 16.830 24.433 30.664 1.00 10.92 C
+ATOM 931 N LEU B 23 17.333 26.107 28.157 1.00 10.31 N
+ATOM 932 CA LEU B 23 16.928 27.064 27.123 1.00 11.15 C
+ATOM 933 C LEU B 23 15.435 27.009 26.844 1.00 10.78 C
+ATOM 934 O LEU B 23 14.940 25.916 26.537 1.00 12.41 O
+ATOM 935 CB LEU B 23 17.722 26.719 25.889 1.00 13.11 C
+ATOM 936 CG LEU B 23 17.637 27.552 24.636 1.00 14.39 C
+ATOM 937 CD1 LEU B 23 18.305 28.903 24.895 1.00 16.58 C
+ATOM 938 CD2 LEU B 23 18.290 26.849 23.458 1.00 14.81 C
+ATOM 939 N LEU B 24 14.712 28.140 26.958 1.00 10.58 N
+ATOM 940 CA LEU B 24 13.289 28.108 26.570 1.00 11.47 C
+ATOM 941 C LEU B 24 13.133 28.080 25.065 1.00 11.08 C
+ATOM 942 O LEU B 24 13.577 29.051 24.433 1.00 13.45 O
+ATOM 943 CB LEU B 24 12.645 29.364 27.137 1.00 12.94 C
+ATOM 944 CG LEU B 24 12.731 29.518 28.649 1.00 12.74 C
+ATOM 945 CD1 LEU B 24 11.975 30.765 29.024 1.00 17.67 C
+ATOM 946 CD2 LEU B 24 12.193 28.277 29.334 1.00 18.16 C
+ATOM 947 N ASP B 25 12.547 27.026 24.487 1.00 11.24 N
+ATOM 948 CA ASP B 25 12.582 26.757 23.050 1.00 10.71 C
+ATOM 949 C ASP B 25 11.220 26.548 22.437 1.00 9.80 C
+ATOM 950 O ASP B 25 10.674 25.428 22.523 1.00 10.98 O
+ATOM 951 CB ASP B 25 13.439 25.480 22.785 1.00 11.87 C
+ATOM 952 CG ASP B 25 13.735 25.372 21.301 1.00 14.54 C
+ATOM 953 OD1 ASP B 25 13.220 26.217 20.508 1.00 15.42 O
+ATOM 954 OD2 ASP B 25 14.427 24.438 20.912 1.00 20.84 O
+ATOM 955 N THR B 26 10.690 27.625 21.834 1.00 10.01 N
+ATOM 956 CA THR B 26 9.381 27.501 21.213 1.00 10.49 C
+ATOM 957 C THR B 26 9.398 26.585 20.008 1.00 10.67 C
+ATOM 958 O THR B 26 8.310 26.173 19.593 1.00 12.99 O
+ATOM 959 CB THR B 26 8.816 28.871 20.792 1.00 10.38 C
+ATOM 960 OG1 THR B 26 9.816 29.534 19.976 1.00 12.14 O
+ATOM 961 CG2 THR B 26 8.573 29.762 22.011 1.00 11.68 C
+ATOM 962 N GLY B 27 10.568 26.274 19.450 1.00 11.79 N
+ATOM 963 CA GLY B 27 10.720 25.351 18.332 1.00 10.47 C
+ATOM 964 C GLY B 27 10.856 23.908 18.773 1.00 11.32 C
+ATOM 965 O GLY B 27 11.109 23.051 17.902 1.00 14.35 O
+ATOM 966 N ALA B 28 10.719 23.569 20.050 1.00 9.93 N
+ATOM 967 CA ALA B 28 10.864 22.198 20.542 1.00 10.19 C
+ATOM 968 C ALA B 28 9.480 21.732 20.993 1.00 9.00 C
+ATOM 969 O ALA B 28 8.838 22.387 21.805 1.00 12.07 O
+ATOM 970 CB ALA B 28 11.926 22.059 21.617 1.00 12.06 C
+ATOM 971 N ASP B 29 9.045 20.568 20.482 1.00 9.72 N
+ATOM 972 CA ASP B 29 7.771 20.006 20.924 1.00 10.96 C
+ATOM 973 C ASP B 29 7.874 19.558 22.368 1.00 11.00 C
+ATOM 974 O ASP B 29 6.917 19.656 23.158 1.00 13.61 O
+ATOM 975 CB ASP B 29 7.356 18.794 20.096 1.00 13.68 C
+ATOM 976 CG ASP B 29 7.039 19.089 18.640 1.00 13.86 C
+ATOM 977 OD1 ASP B 29 6.903 20.262 18.218 1.00 15.19 O
+ATOM 978 OD2 ASP B 29 6.974 18.045 17.936 1.00 17.87 O
+ATOM 979 N ASP B 30 9.057 19.051 22.718 1.00 12.01 N
+ATOM 980 CA ASP B 30 9.280 18.354 23.970 1.00 12.36 C
+ATOM 981 C ASP B 30 10.400 18.970 24.806 1.00 10.32 C
+ATOM 982 O ASP B 30 11.085 19.879 24.340 1.00 14.70 O
+ATOM 983 CB ASP B 30 9.716 16.910 23.644 1.00 14.24 C
+ATOM 984 CG ASP B 30 8.725 16.222 22.715 1.00 16.16 C
+ATOM 985 OD1 ASP B 30 7.533 16.087 23.083 1.00 19.90 O
+ATOM 986 OD2 ASP B 30 9.123 15.814 21.598 1.00 20.42 O
+ATOM 987 N THR B 31 10.606 18.467 26.002 1.00 11.86 N
+ATOM 988 CA THR B 31 11.680 18.923 26.892 1.00 10.67 C
+ATOM 989 C THR B 31 12.760 17.869 26.972 1.00 11.99 C
+ATOM 990 O THR B 31 12.436 16.698 27.228 1.00 13.72 O
+ATOM 991 CB THR B 31 11.035 19.192 28.256 1.00 11.20 C
+ATOM 992 OG1 THR B 31 10.184 20.344 28.099 1.00 13.99 O
+ATOM 993 CG2 THR B 31 12.062 19.495 29.328 1.00 13.32 C
+ATOM 994 N VAL B 32 14.001 18.250 26.741 1.00 11.73 N
+ATOM 995 CA VAL B 32 15.094 17.320 26.628 1.00 14.20 C
+ATOM 996 C VAL B 32 16.240 17.796 27.512 1.00 13.52 C
+ATOM 997 O VAL B 32 16.679 18.957 27.404 1.00 13.49 O
+ATOM 998 CB VAL B 32 15.578 17.175 25.145 1.00 19.20 C
+ATOM 999 CG1 VAL B 32 16.497 15.955 25.016 1.00 22.84 C
+ATOM 1000 CG2 VAL B 32 14.375 17.137 24.193 1.00 19.61 C
+ATOM 1001 N ILE B 33 16.733 16.949 28.416 1.00 12.73 N
+ATOM 1002 CA ILE B 33 17.787 17.286 29.360 1.00 13.09 C
+ATOM 1003 C ILE B 33 18.945 16.303 29.221 1.00 13.56 C
+ATOM 1004 O ILE B 33 18.805 15.120 28.851 1.00 15.61 O
+ATOM 1005 CB ILE B 33 17.188 17.216 30.789 0.61 15.73 C
+ATOM 1006 CG1 ILE B 33 15.946 18.109 30.979 0.61 15.83 C
+ATOM 1007 CG2 ILE B 33 18.208 17.499 31.880 0.61 17.52 C
+ATOM 1008 CD1 ILE B 33 16.277 19.574 31.045 0.61 15.24 C
+ATOM 1009 N GLU B 34 20.130 16.823 29.539 1.00 15.07 N
+ATOM 1010 CA GLU B 34 21.353 16.060 29.504 1.00 19.19 C
+ATOM 1011 C GLU B 34 21.275 14.870 30.458 1.00 21.55 C
+ATOM 1012 O GLU B 34 20.457 14.954 31.374 1.00 22.66 O
+ATOM 1013 CB GLU B 34 22.545 16.970 29.867 1.00 20.28 C
+ATOM 1014 CG GLU B 34 22.718 18.088 28.852 1.00 24.05 C
+ATOM 1015 CD GLU B 34 23.533 19.233 29.441 1.00 27.94 C
+ATOM 1016 OE1 GLU B 34 23.863 19.215 30.666 1.00 33.80 O
+ATOM 1017 OE2 GLU B 34 23.857 20.186 28.705 1.00 38.22 O
+ATOM 1018 N GLU B 35 22.089 13.834 30.230 1.00 23.03 N
+ATOM 1019 CA GLU B 35 22.147 12.638 31.068 1.00 24.89 C
+ATOM 1020 C GLU B 35 22.028 12.978 32.559 1.00 24.29 C
+ATOM 1021 O GLU B 35 22.796 13.814 33.055 1.00 27.45 O
+ATOM 1022 CB GLU B 35 23.440 11.858 30.834 0.50 24.71 C
+ATOM 1023 CG GLU B 35 23.596 11.020 29.586 0.50 24.95 C
+ATOM 1024 CD GLU B 35 22.477 10.047 29.278 0.50 25.20 C
+ATOM 1025 OE1 GLU B 35 21.925 10.076 28.152 0.50 27.79 O
+ATOM 1026 OE2 GLU B 35 22.116 9.218 30.141 0.50 25.89 O
+ATOM 1027 N MET B 36 21.099 12.378 33.273 1.00 25.38 N
+ATOM 1028 CA MET B 36 20.885 12.529 34.701 1.00 25.80 C
+ATOM 1029 C MET B 36 20.048 11.330 35.159 1.00 26.12 C
+ATOM 1030 O MET B 36 19.435 10.605 34.363 1.00 26.03 O
+ATOM 1031 CB MET B 36 20.205 13.861 35.075 1.00 26.26 C
+ATOM 1032 CG MET B 36 18.692 13.874 34.856 1.00 27.92 C
+ATOM 1033 SD MET B 36 17.915 15.383 35.502 1.00 32.93 S
+ATOM 1034 CE MET B 36 17.915 15.037 37.253 1.00 31.33 C
+ATOM 1035 N SER B 37 19.989 11.083 36.467 1.00 28.38 N
+ATOM 1036 CA SER B 37 19.137 10.012 36.957 1.00 28.85 C
+ATOM 1037 C SER B 37 17.738 10.539 37.282 1.00 26.44 C
+ATOM 1038 O SER B 37 17.640 11.617 37.890 1.00 29.39 O
+ATOM 1039 CB SER B 37 19.738 9.409 38.228 1.00 31.78 C
+ATOM 1040 OG SER B 37 21.164 9.444 38.253 1.00 45.96 O
+ATOM 1041 N LEU B 38 16.703 9.814 36.896 1.00 23.65 N
+ATOM 1042 CA LEU B 38 15.336 10.177 37.230 1.00 23.03 C
+ATOM 1043 C LEU B 38 14.638 8.900 37.714 1.00 22.13 C
+ATOM 1044 O LEU B 38 15.042 7.809 37.326 1.00 21.38 O
+ATOM 1045 CB LEU B 38 14.582 10.788 36.063 1.00 20.74 C
+ATOM 1046 CG LEU B 38 14.994 12.204 35.658 1.00 19.90 C
+ATOM 1047 CD1 LEU B 38 14.179 12.634 34.443 1.00 17.76 C
+ATOM 1048 CD2 LEU B 38 14.818 13.232 36.776 1.00 21.85 C
+ATOM 1049 N PRO B 39 13.638 9.037 38.568 1.00 22.04 N
+ATOM 1050 CA PRO B 39 13.027 7.858 39.184 1.00 24.30 C
+ATOM 1051 C PRO B 39 12.056 7.217 38.209 1.00 23.99 C
+ATOM 1052 O PRO B 39 11.544 7.904 37.331 1.00 24.32 O
+ATOM 1053 CB PRO B 39 12.258 8.457 40.374 1.00 25.05 C
+ATOM 1054 CG PRO B 39 11.880 9.812 39.842 1.00 26.87 C
+ATOM 1055 CD PRO B 39 13.046 10.298 39.030 1.00 24.61 C
+ATOM 1056 N GLY B 40 11.822 5.927 38.425 1.00 23.30 N
+ATOM 1057 CA GLY B 40 10.767 5.232 37.751 1.00 20.34 C
+ATOM 1058 C GLY B 40 11.160 4.581 36.448 1.00 19.18 C
+ATOM 1059 O GLY B 40 12.339 4.490 36.099 1.00 20.80 O
+ATOM 1060 N ARG B 41 10.127 4.087 35.756 1.00 18.44 N
+ATOM 1061 CA ARG B 41 10.366 3.445 34.470 1.00 18.37 C
+ATOM 1062 C ARG B 41 10.438 4.429 33.320 1.00 17.96 C
+ATOM 1063 O ARG B 41 9.813 5.484 33.379 1.00 22.41 O
+ATOM 1064 CB ARG B 41 9.225 2.445 34.210 1.00 21.20 C
+ATOM 1065 CG ARG B 41 9.335 1.339 35.263 1.00 23.26 C
+ATOM 1066 CD ARG B 41 8.763 0.030 34.902 1.00 22.28 C
+ATOM 1067 NE ARG B 41 8.792 -0.430 33.526 1.00 20.01 N
+ATOM 1068 CZ ARG B 41 9.630 -1.426 33.155 1.00 18.29 C
+ATOM 1069 NH1 ARG B 41 10.431 -1.911 34.090 1.00 16.31 N
+ATOM 1070 NH2 ARG B 41 9.643 -1.860 31.905 1.00 16.33 N
+ATOM 1071 N TRP B 42 11.200 4.101 32.283 1.00 15.98 N
+ATOM 1072 CA TRP B 42 11.215 4.962 31.113 1.00 14.52 C
+ATOM 1073 C TRP B 42 10.793 4.167 29.876 1.00 14.24 C
+ATOM 1074 O TRP B 42 10.735 2.928 29.883 1.00 16.26 O
+ATOM 1075 CB TRP B 42 12.597 5.573 30.963 1.00 15.11 C
+ATOM 1076 CG TRP B 42 13.749 4.631 30.838 1.00 15.68 C
+ATOM 1077 CD1 TRP B 42 14.462 4.038 31.832 1.00 16.17 C
+ATOM 1078 CD2 TRP B 42 14.321 4.198 29.591 1.00 15.02 C
+ATOM 1079 NE1 TRP B 42 15.437 3.253 31.292 1.00 16.08 N
+ATOM 1080 CE2 TRP B 42 15.375 3.341 29.911 1.00 15.72 C
+ATOM 1081 CE3 TRP B 42 14.039 4.464 28.235 1.00 15.08 C
+ATOM 1082 CZ2 TRP B 42 16.147 2.744 28.924 1.00 15.92 C
+ATOM 1083 CZ3 TRP B 42 14.816 3.868 27.239 1.00 15.11 C
+ATOM 1084 CH2 TRP B 42 15.869 3.005 27.595 1.00 14.96 C
+ATOM 1085 N LYS B 43 10.531 4.922 28.819 1.00 16.47 N
+ATOM 1086 CA LYS B 43 10.121 4.344 27.544 1.00 17.25 C
+ATOM 1087 C LYS B 43 10.983 4.955 26.450 1.00 15.13 C
+ATOM 1088 O LYS B 43 11.526 6.023 26.661 1.00 16.15 O
+ATOM 1089 CB LYS B 43 8.645 4.600 27.259 0.70 21.23 C
+ATOM 1090 CG LYS B 43 7.735 4.365 28.457 0.70 23.54 C
+ATOM 1091 CD LYS B 43 6.353 4.932 28.271 0.70 26.36 C
+ATOM 1092 CE LYS B 43 6.296 6.382 27.864 0.70 30.95 C
+ATOM 1093 NZ LYS B 43 5.001 7.036 28.228 0.70 38.58 N
+ATOM 1094 N PRO B 44 11.122 4.259 25.329 1.00 15.55 N
+ATOM 1095 CA PRO B 44 11.988 4.725 24.267 1.00 16.41 C
+ATOM 1096 C PRO B 44 11.326 5.801 23.415 1.00 15.59 C
+ATOM 1097 O PRO B 44 10.105 5.801 23.181 1.00 17.38 O
+ATOM 1098 CB PRO B 44 12.144 3.453 23.421 1.00 17.78 C
+ATOM 1099 CG PRO B 44 10.842 2.706 23.632 1.00 17.14 C
+ATOM 1100 CD PRO B 44 10.486 2.954 25.071 1.00 17.18 C
+ATOM 1101 N LYS B 45 12.175 6.736 22.965 1.00 16.06 N
+ATOM 1102 CA LYS B 45 11.674 7.766 22.043 1.00 17.21 C
+ATOM 1103 C LYS B 45 12.862 8.187 21.196 1.00 16.06 C
+ATOM 1104 O LYS B 45 14.013 8.199 21.647 1.00 17.22 O
+ATOM 1105 CB LYS B 45 11.036 8.912 22.831 1.00 20.57 C
+ATOM 1106 CG LYS B 45 10.312 10.011 22.055 1.00 23.83 C
+ATOM 1107 CD LYS B 45 9.288 10.677 22.959 1.00 28.67 C
+ATOM 1108 CE LYS B 45 8.634 11.872 22.355 1.00 33.18 C
+ATOM 1109 NZ LYS B 45 7.217 11.819 21.943 1.00 36.29 N
+ATOM 1110 N MET B 46 12.554 8.552 19.969 1.00 16.15 N
+ATOM 1111 CA MET B 46 13.478 9.165 19.057 1.00 18.90 C
+ATOM 1112 C MET B 46 13.031 10.595 18.783 1.00 17.42 C
+ATOM 1113 O MET B 46 11.836 10.791 18.601 1.00 20.62 O
+ATOM 1114 CB MET B 46 13.568 8.343 17.756 0.40 21.20 C
+ATOM 1115 CG MET B 46 13.875 6.886 18.091 0.40 21.54 C
+ATOM 1116 SD MET B 46 13.801 5.797 16.664 0.40 53.15 S
+ATOM 1117 CE MET B 46 15.272 4.802 16.908 0.40 57.11 C
+ATOM 1118 N ILE B 47 13.984 11.506 18.812 1.00 17.45 N
+ATOM 1119 CA ILE B 47 13.724 12.925 18.551 1.00 15.56 C
+ATOM 1120 C ILE B 47 14.698 13.443 17.509 1.00 15.63 C
+ATOM 1121 O ILE B 47 15.848 13.058 17.444 1.00 22.37 O
+ATOM 1122 CB ILE B 47 13.818 13.792 19.820 1.00 15.86 C
+ATOM 1123 CG1 ILE B 47 15.184 13.802 20.528 1.00 17.98 C
+ATOM 1124 CG2 ILE B 47 12.673 13.347 20.743 1.00 16.41 C
+ATOM 1125 CD1 ILE B 47 15.184 14.674 21.777 1.00 19.84 C
+ATOM 1126 N GLY B 48 14.146 14.310 16.676 1.00 16.44 N
+ATOM 1127 CA GLY B 48 14.851 14.804 15.506 1.00 15.60 C
+ATOM 1128 C GLY B 48 14.955 16.292 15.565 1.00 14.02 C
+ATOM 1129 O GLY B 48 14.104 17.013 16.109 1.00 18.45 O
+ATOM 1130 N GLY B 49 16.026 16.795 14.975 1.00 17.35 N
+ATOM 1131 CA GLY B 49 16.131 18.221 14.715 1.00 19.69 C
+ATOM 1132 C GLY B 49 17.197 18.484 13.673 1.00 16.12 C
+ATOM 1133 O GLY B 49 17.475 17.697 12.813 1.00 17.09 O
+ATOM 1134 N ILE B 50 17.838 19.660 13.741 1.00 17.33 N
+ATOM 1135 CA ILE B 50 18.833 19.994 12.733 1.00 15.47 C
+ATOM 1136 C ILE B 50 19.927 19.010 12.524 0.48 16.59 C
+ATOM 1137 O ILE B 50 20.210 19.024 11.297 0.48 21.55 O
+ATOM 1138 CB ILE B 50 19.374 21.437 12.901 1.00 18.31 C
+ATOM 1139 CG1 ILE B 50 18.442 22.383 12.127 1.00 18.12 C
+ATOM 1140 CG2 ILE B 50 20.821 21.620 12.473 1.00 19.44 C
+ATOM 1141 CD1 ILE B 50 18.571 23.873 12.312 1.00 18.62 C
+ATOM 1142 N GLY B 51 20.578 18.153 13.271 0.48 17.10 N
+ATOM 1143 CA GLY B 51 21.636 17.416 12.525 1.00 17.80 C
+ATOM 1144 C GLY B 51 21.201 15.957 12.352 1.00 18.27 C
+ATOM 1145 O GLY B 51 22.087 15.134 12.070 1.00 24.58 O
+ATOM 1146 N GLY B 52 19.912 15.693 12.554 1.00 17.82 N
+ATOM 1147 CA GLY B 52 19.417 14.312 12.543 1.00 17.64 C
+ATOM 1148 C GLY B 52 18.675 13.982 13.836 1.00 18.17 C
+ATOM 1149 O GLY B 52 18.057 14.821 14.481 1.00 19.00 O
+ATOM 1150 N PHE B 53 18.713 12.733 14.207 1.00 21.35 N
+ATOM 1151 CA PHE B 53 17.945 12.167 15.305 1.00 23.43 C
+ATOM 1152 C PHE B 53 18.861 11.655 16.407 1.00 22.34 C
+ATOM 1153 O PHE B 53 20.029 11.293 16.229 1.00 23.87 O
+ATOM 1154 CB PHE B 53 17.062 11.008 14.777 1.00 29.27 C
+ATOM 1155 CG PHE B 53 16.193 11.482 13.609 1.00 34.87 C
+ATOM 1156 CD1 PHE B 53 16.708 11.554 12.321 1.00 37.68 C
+ATOM 1157 CD2 PHE B 53 14.873 11.877 13.825 1.00 35.73 C
+ATOM 1158 CE1 PHE B 53 15.946 12.029 11.269 1.00 38.00 C
+ATOM 1159 CE2 PHE B 53 14.099 12.340 12.773 1.00 36.34 C
+ATOM 1160 CZ PHE B 53 14.642 12.419 11.501 1.00 37.79 C
+ATOM 1161 N ILE B 54 18.266 11.614 17.595 1.00 22.21 N
+ATOM 1162 CA ILE B 54 18.927 10.948 18.705 1.00 20.94 C
+ATOM 1163 C ILE B 54 17.921 10.083 19.468 1.00 19.46 C
+ATOM 1164 O ILE B 54 16.719 10.380 19.377 1.00 18.96 O
+ATOM 1165 CB ILE B 54 19.587 11.892 19.724 1.00 21.87 C
+ATOM 1166 CG1 ILE B 54 18.605 12.888 20.322 1.00 20.82 C
+ATOM 1167 CG2 ILE B 54 20.810 12.585 19.123 1.00 26.66 C
+ATOM 1168 CD1 ILE B 54 19.167 13.818 21.351 1.00 23.66 C
+ATOM 1169 N LYS B 55 18.445 9.076 20.167 1.00 18.63 N
+ATOM 1170 CA LYS B 55 17.641 8.251 21.070 1.00 18.70 C
+ATOM 1171 C LYS B 55 17.610 8.885 22.455 1.00 15.39 C
+ATOM 1172 O LYS B 55 18.639 9.373 22.884 1.00 21.29 O
+ATOM 1173 CB LYS B 55 18.193 6.832 21.194 0.60 21.15 C
+ATOM 1174 CG LYS B 55 18.288 6.076 19.876 0.60 23.73 C
+ATOM 1175 CD LYS B 55 19.227 4.877 20.021 0.60 25.80 C
+ATOM 1176 CE LYS B 55 19.744 4.436 18.666 0.60 29.08 C
+ATOM 1177 NZ LYS B 55 20.430 3.113 18.691 0.60 36.70 N
+ATOM 1178 N VAL B 56 16.441 8.867 23.113 1.00 15.81 N
+ATOM 1179 CA VAL B 56 16.348 9.433 24.447 1.00 15.29 C
+ATOM 1180 C VAL B 56 15.519 8.498 25.326 1.00 14.90 C
+ATOM 1181 O VAL B 56 14.846 7.598 24.781 1.00 18.13 O
+ATOM 1182 CB VAL B 56 15.726 10.843 24.384 1.00 14.65 C
+ATOM 1183 CG1 VAL B 56 16.599 11.805 23.605 1.00 17.52 C
+ATOM 1184 CG2 VAL B 56 14.303 10.817 23.806 1.00 18.66 C
+ATOM 1185 N ARG B 57 15.549 8.756 26.628 1.00 14.48 N
+ATOM 1186 CA ARG B 57 14.724 8.029 27.584 1.00 13.73 C
+ATOM 1187 C ARG B 57 13.563 8.936 27.968 1.00 13.14 C
+ATOM 1188 O ARG B 57 13.791 10.090 28.384 1.00 14.75 O
+ATOM 1189 CB ARG B 57 15.533 7.647 28.837 1.00 14.49 C
+ATOM 1190 CG ARG B 57 16.748 6.798 28.530 1.00 17.48 C
+ATOM 1191 CD ARG B 57 17.422 6.115 29.695 1.00 20.16 C
+ATOM 1192 NE ARG B 57 17.656 6.994 30.835 1.00 21.28 N
+ATOM 1193 CZ ARG B 57 18.696 7.778 31.056 1.00 22.14 C
+ATOM 1194 NH1 ARG B 57 19.684 7.853 30.175 1.00 28.87 N
+ATOM 1195 NH2 ARG B 57 18.746 8.505 32.157 1.00 28.58 N
+ATOM 1196 N GLN B 58 12.324 8.462 27.827 1.00 12.41 N
+ATOM 1197 CA GLN B 58 11.166 9.246 28.206 1.00 12.63 C
+ATOM 1198 C GLN B 58 10.663 8.904 29.600 1.00 12.86 C
+ATOM 1199 O GLN B 58 10.289 7.752 29.838 1.00 14.83 O
+ATOM 1200 CB GLN B 58 10.047 8.998 27.192 1.00 13.12 C
+ATOM 1201 CG GLN B 58 8.764 9.756 27.580 1.00 14.12 C
+ATOM 1202 CD GLN B 58 7.645 9.456 26.603 1.00 16.44 C
+ATOM 1203 OE1 GLN B 58 7.897 9.161 25.434 1.00 23.96 O
+ATOM 1204 NE2 GLN B 58 6.398 9.580 27.066 1.00 22.90 N
+ATOM 1205 N TYR B 59 10.671 9.884 30.494 1.00 12.89 N
+ATOM 1206 CA TYR B 59 10.143 9.783 31.844 1.00 12.85 C
+ATOM 1207 C TYR B 59 8.877 10.646 31.932 1.00 12.99 C
+ATOM 1208 O TYR B 59 8.861 11.815 31.552 1.00 14.03 O
+ATOM 1209 CB TYR B 59 11.155 10.226 32.888 1.00 13.15 C
+ATOM 1210 CG TYR B 59 12.417 9.406 32.941 1.00 15.27 C
+ATOM 1211 CD1 TYR B 59 13.482 9.656 32.069 1.00 14.90 C
+ATOM 1212 CD2 TYR B 59 12.536 8.388 33.885 1.00 15.78 C
+ATOM 1213 CE1 TYR B 59 14.645 8.897 32.135 1.00 16.71 C
+ATOM 1214 CE2 TYR B 59 13.680 7.639 33.941 1.00 17.03 C
+ATOM 1215 CZ TYR B 59 14.727 7.878 33.076 1.00 16.47 C
+ATOM 1216 OH TYR B 59 15.865 7.104 33.174 1.00 19.89 O
+ATOM 1217 N ASP B 60 7.785 10.089 32.438 1.00 15.49 N
+ATOM 1218 CA ASP B 60 6.530 10.830 32.551 1.00 16.85 C
+ATOM 1219 C ASP B 60 6.277 11.336 33.976 1.00 16.87 C
+ATOM 1220 O ASP B 60 6.795 10.776 34.952 1.00 18.18 O
+ATOM 1221 CB ASP B 60 5.382 9.907 32.122 1.00 19.01 C
+ATOM 1222 CG ASP B 60 5.511 9.617 30.637 1.00 20.07 C
+ATOM 1223 OD1 ASP B 60 5.812 10.515 29.820 1.00 22.29 O
+ATOM 1224 OD2 ASP B 60 5.300 8.439 30.272 1.00 27.87 O
+ATOM 1225 N GLN B 61 5.485 12.386 34.101 1.00 15.28 N
+ATOM 1226 CA GLN B 61 5.018 12.914 35.380 1.00 15.97 C
+ATOM 1227 C GLN B 61 6.175 13.222 36.329 1.00 15.82 C
+ATOM 1228 O GLN B 61 6.129 12.898 37.523 1.00 18.18 O
+ATOM 1229 CB GLN B 61 4.016 11.924 35.959 1.00 18.02 C
+ATOM 1230 CG GLN B 61 2.863 12.480 36.794 1.00 19.80 C
+ATOM 1231 CD GLN B 61 1.785 11.460 37.069 1.00 19.51 C
+ATOM 1232 OE1 GLN B 61 1.612 10.482 36.318 1.00 25.06 O
+ATOM 1233 NE2 GLN B 61 1.023 11.573 38.153 1.00 17.67 N
+ATOM 1234 N ILE B 62 7.187 13.918 35.784 1.00 12.44 N
+ATOM 1235 CA ILE B 62 8.339 14.404 36.541 1.00 12.62 C
+ATOM 1236 C ILE B 62 8.074 15.823 37.021 1.00 12.35 C
+ATOM 1237 O ILE B 62 7.655 16.700 36.273 1.00 14.16 O
+ATOM 1238 CB ILE B 62 9.590 14.353 35.641 1.00 13.47 C
+ATOM 1239 CG1 ILE B 62 9.865 12.925 35.120 1.00 14.11 C
+ATOM 1240 CG2 ILE B 62 10.795 14.969 36.331 1.00 15.57 C
+ATOM 1241 CD1 ILE B 62 10.156 11.955 36.289 1.00 20.76 C
+ATOM 1242 N ILE B 63 8.322 16.057 38.316 1.00 15.40 N
+ATOM 1243 CA ILE B 63 8.213 17.365 38.938 1.00 15.85 C
+ATOM 1244 C ILE B 63 9.396 18.218 38.499 1.00 13.57 C
+ATOM 1245 O ILE B 63 10.544 17.824 38.622 1.00 16.26 O
+ATOM 1246 CB ILE B 63 8.179 17.227 40.466 1.00 20.64 C
+ATOM 1247 CG1 ILE B 63 6.895 16.510 40.929 1.00 24.32 C
+ATOM 1248 CG2 ILE B 63 8.319 18.585 41.124 1.00 24.62 C
+ATOM 1249 CD1 ILE B 63 7.071 15.764 42.232 1.00 30.20 C
+ATOM 1250 N ILE B 64 9.116 19.392 37.942 1.00 13.38 N
+ATOM 1251 CA ILE B 64 10.194 20.245 37.459 1.00 12.67 C
+ATOM 1252 C ILE B 64 9.775 21.686 37.693 1.00 14.43 C
+ATOM 1253 O ILE B 64 8.613 22.023 37.519 1.00 20.39 O
+ATOM 1254 CB ILE B 64 10.568 19.979 35.994 1.00 15.23 C
+ATOM 1255 CG1 ILE B 64 11.587 20.948 35.369 1.00 15.34 C
+ATOM 1256 CG2 ILE B 64 9.370 19.894 35.043 1.00 21.06 C
+ATOM 1257 CD1 ILE B 64 12.075 20.464 33.985 1.00 15.91 C
+ATOM 1258 N GLU B 65 10.716 22.521 38.101 1.00 13.78 N
+ATOM 1259 CA GLU B 65 10.450 23.952 38.270 1.00 15.25 C
+ATOM 1260 C GLU B 65 11.158 24.697 37.144 1.00 14.87 C
+ATOM 1261 O GLU B 65 12.324 24.417 36.855 1.00 16.19 O
+ATOM 1262 CB GLU B 65 10.896 24.406 39.662 1.00 21.06 C
+ATOM 1263 CG GLU B 65 10.603 25.797 40.137 1.00 29.40 C
+ATOM 1264 CD GLU B 65 11.105 25.951 41.586 1.00 33.80 C
+ATOM 1265 OE1 GLU B 65 12.164 26.560 41.846 1.00 37.47 O
+ATOM 1266 OE2 GLU B 65 10.411 25.455 42.515 1.00 41.51 O
+ATOM 1267 N ILE B 66 10.487 25.650 36.500 1.00 14.98 N
+ATOM 1268 CA ILE B 66 11.079 26.402 35.402 1.00 13.22 C
+ATOM 1269 C ILE B 66 11.027 27.886 35.733 1.00 12.59 C
+ATOM 1270 O ILE B 66 9.915 28.403 35.782 1.00 15.25 O
+ATOM 1271 CB ILE B 66 10.349 26.138 34.074 1.00 14.63 C
+ATOM 1272 CG1 ILE B 66 10.384 24.637 33.718 1.00 17.54 C
+ATOM 1273 CG2 ILE B 66 10.970 26.995 32.996 1.00 15.15 C
+ATOM 1274 CD1 ILE B 66 9.251 24.129 32.900 1.00 19.47 C
+ATOM 1275 N ALA B 67 12.186 28.495 35.949 1.00 14.35 N
+ATOM 1276 CA ALA B 67 12.214 29.906 36.370 1.00 15.11 C
+ATOM 1277 C ALA B 67 11.257 30.121 37.533 1.00 16.04 C
+ATOM 1278 O ALA B 67 10.563 31.145 37.572 1.00 21.95 O
+ATOM 1279 CB ALA B 67 11.886 30.844 35.219 1.00 17.52 C
+ATOM 1280 N GLY B 68 11.199 29.151 38.446 1.00 16.94 N
+ATOM 1281 CA GLY B 68 10.306 29.386 39.583 1.00 18.52 C
+ATOM 1282 C GLY B 68 8.871 28.940 39.388 1.00 18.22 C
+ATOM 1283 O GLY B 68 8.081 28.943 40.340 1.00 29.00 O
+ATOM 1284 N HIS B 69 8.461 28.542 38.197 1.00 16.65 N
+ATOM 1285 CA HIS B 69 7.082 28.082 38.027 1.00 16.15 C
+ATOM 1286 C HIS B 69 7.015 26.570 38.049 1.00 16.74 C
+ATOM 1287 O HIS B 69 7.799 25.887 37.372 1.00 15.92 O
+ATOM 1288 CB HIS B 69 6.529 28.508 36.654 1.00 17.55 C
+ATOM 1289 CG HIS B 69 6.316 29.988 36.584 1.00 21.27 C
+ATOM 1290 ND1 HIS B 69 7.291 30.950 36.703 1.00 23.96 N
+ATOM 1291 CD2 HIS B 69 5.152 30.655 36.381 1.00 21.07 C
+ATOM 1292 CE1 HIS B 69 6.754 32.152 36.599 1.00 23.55 C
+ATOM 1293 NE2 HIS B 69 5.445 31.995 36.401 1.00 24.26 N
+ATOM 1294 N LYS B 70 6.089 26.040 38.820 1.00 19.86 N
+ATOM 1295 CA LYS B 70 5.911 24.595 38.969 1.00 21.99 C
+ATOM 1296 C LYS B 70 5.219 23.949 37.777 1.00 20.04 C
+ATOM 1297 O LYS B 70 4.195 24.416 37.256 1.00 25.09 O
+ATOM 1298 CB LYS B 70 5.104 24.391 40.262 1.00 29.50 C
+ATOM 1299 CG LYS B 70 5.588 23.251 41.153 1.00 35.92 C
+ATOM 1300 CD LYS B 70 6.488 22.239 40.431 1.00 38.04 C
+ATOM 1301 CE LYS B 70 5.963 20.824 40.581 1.00 39.78 C
+ATOM 1302 NZ LYS B 70 5.430 20.583 41.957 1.00 47.49 N
+ATOM 1303 N ALA B 71 5.774 22.830 37.315 1.00 16.97 N
+ATOM 1304 CA ALA B 71 5.248 21.960 36.267 1.00 14.64 C
+ATOM 1305 C ALA B 71 5.446 20.477 36.667 1.00 13.32 C
+ATOM 1306 O ALA B 71 6.298 20.174 37.517 1.00 15.45 O
+ATOM 1307 CB ALA B 71 5.900 22.217 34.928 1.00 16.30 C
+ATOM 1308 N ILE B 72 4.616 19.656 36.041 1.00 13.71 N
+ATOM 1309 CA ILE B 72 4.716 18.211 36.214 1.00 14.10 C
+ATOM 1310 C ILE B 72 4.437 17.560 34.880 1.00 13.32 C
+ATOM 1311 O ILE B 72 3.296 17.682 34.427 1.00 15.42 O
+ATOM 1312 CB ILE B 72 3.801 17.598 37.306 1.00 12.55 C
+ATOM 1313 CG1 ILE B 72 3.911 18.299 38.659 1.00 13.46 C
+ATOM 1314 CG2 ILE B 72 4.111 16.127 37.445 1.00 13.71 C
+ATOM 1315 CD1 ILE B 72 2.904 17.758 39.663 1.00 15.29 C
+ATOM 1316 N GLY B 73 5.467 16.951 34.289 1.00 13.02 N
+ATOM 1317 CA GLY B 73 5.196 16.490 32.931 1.00 13.83 C
+ATOM 1318 C GLY B 73 6.320 15.606 32.410 1.00 13.07 C
+ATOM 1319 O GLY B 73 7.163 15.139 33.196 1.00 13.03 O
+ATOM 1320 N THR B 74 6.363 15.363 31.111 1.00 13.22 N
+ATOM 1321 CA THR B 74 7.280 14.445 30.501 1.00 12.54 C
+ATOM 1322 C THR B 74 8.639 15.121 30.264 1.00 12.62 C
+ATOM 1323 O THR B 74 8.690 16.247 29.729 1.00 12.49 O
+ATOM 1324 CB THR B 74 6.701 13.909 29.182 1.00 13.71 C
+ATOM 1325 OG1 THR B 74 5.518 13.157 29.496 1.00 17.60 O
+ATOM 1326 CG2 THR B 74 7.651 12.933 28.497 1.00 14.08 C
+ATOM 1327 N VAL B 75 9.688 14.445 30.677 1.00 11.56 N
+ATOM 1328 CA VAL B 75 11.051 14.897 30.466 1.00 12.03 C
+ATOM 1329 C VAL B 75 11.815 13.841 29.685 1.00 11.91 C
+ATOM 1330 O VAL B 75 11.736 12.666 30.089 1.00 14.97 O
+ATOM 1331 CB VAL B 75 11.769 15.214 31.792 1.00 14.43 C
+ATOM 1332 CG1 VAL B 75 13.244 15.482 31.538 1.00 17.52 C
+ATOM 1333 CG2 VAL B 75 11.116 16.420 32.454 1.00 15.37 C
+ATOM 1334 N LEU B 76 12.473 14.165 28.595 1.00 12.76 N
+ATOM 1335 CA LEU B 76 13.306 13.275 27.827 1.00 12.16 C
+ATOM 1336 C LEU B 76 14.756 13.454 28.266 1.00 13.09 C
+ATOM 1337 O LEU B 76 15.179 14.587 28.505 1.00 17.91 O
+ATOM 1338 CB LEU B 76 13.163 13.563 26.317 1.00 12.89 C
+ATOM 1339 CG LEU B 76 11.714 13.607 25.786 1.00 12.13 C
+ATOM 1340 CD1 LEU B 76 11.675 13.898 24.307 1.00 14.22 C
+ATOM 1341 CD2 LEU B 76 10.958 12.314 26.119 1.00 12.26 C
+ATOM 1342 N VAL B 77 15.504 12.372 28.406 1.00 12.89 N
+ATOM 1343 CA VAL B 77 16.893 12.417 28.833 1.00 12.30 C
+ATOM 1344 C VAL B 77 17.732 11.747 27.763 1.00 13.87 C
+ATOM 1345 O VAL B 77 17.481 10.607 27.351 1.00 16.12 O
+ATOM 1346 CB VAL B 77 17.119 11.680 30.194 1.00 14.80 C
+ATOM 1347 CG1 VAL B 77 18.591 11.722 30.593 1.00 16.36 C
+ATOM 1348 CG2 VAL B 77 16.203 12.301 31.265 1.00 17.35 C
+ATOM 1349 N GLY B 78 18.780 12.466 27.330 1.00 16.26 N
+ATOM 1350 CA GLY B 78 19.708 11.839 26.408 1.00 19.29 C
+ATOM 1351 C GLY B 78 20.790 12.791 25.958 1.00 19.10 C
+ATOM 1352 O GLY B 78 21.018 13.875 26.545 1.00 19.53 O
+ATOM 1353 N PRO B 79 21.504 12.381 24.921 1.00 21.26 N
+ATOM 1354 CA PRO B 79 22.667 13.163 24.492 1.00 20.80 C
+ATOM 1355 C PRO B 79 22.333 14.405 23.698 1.00 19.43 C
+ATOM 1356 O PRO B 79 22.890 14.609 22.623 1.00 23.49 O
+ATOM 1357 CB PRO B 79 23.405 12.163 23.599 1.00 22.39 C
+ATOM 1358 CG PRO B 79 22.341 11.258 23.043 1.00 22.04 C
+ATOM 1359 CD PRO B 79 21.314 11.164 24.110 1.00 21.55 C
+ATOM 1360 N THR B 80 21.497 15.273 24.249 1.00 19.10 N
+ATOM 1361 CA THR B 80 21.259 16.584 23.656 1.00 17.95 C
+ATOM 1362 C THR B 80 22.445 17.517 23.877 1.00 15.74 C
+ATOM 1363 O THR B 80 23.121 17.492 24.910 1.00 15.82 O
+ATOM 1364 CB THR B 80 19.992 17.216 24.287 1.00 15.84 C
+ATOM 1365 OG1 THR B 80 19.838 18.546 23.787 1.00 15.72 O
+ATOM 1366 CG2 THR B 80 20.096 17.377 25.792 1.00 17.11 C
+ATOM 1367 N PRO B 81 22.772 18.383 22.934 1.00 17.93 N
+ATOM 1368 CA PRO B 81 23.836 19.386 23.130 1.00 17.81 C
+ATOM 1369 C PRO B 81 23.480 20.435 24.164 1.00 17.25 C
+ATOM 1370 O PRO B 81 24.334 21.172 24.639 1.00 21.32 O
+ATOM 1371 CB PRO B 81 23.921 20.096 21.755 1.00 21.06 C
+ATOM 1372 CG PRO B 81 23.364 19.061 20.804 1.00 22.81 C
+ATOM 1373 CD PRO B 81 22.204 18.453 21.567 1.00 20.51 C
+ATOM 1374 N ALA B 82 22.195 20.532 24.515 1.00 16.43 N
+ATOM 1375 CA ALA B 82 21.783 21.555 25.474 1.00 15.41 C
+ATOM 1376 C ALA B 82 20.486 21.183 26.192 1.00 14.43 C
+ATOM 1377 O ALA B 82 19.663 20.528 25.552 1.00 16.06 O
+ATOM 1378 CB ALA B 82 21.527 22.876 24.769 1.00 17.95 C
+ATOM 1379 N ASN B 83 20.314 21.617 27.440 1.00 13.33 N
+ATOM 1380 CA ASN B 83 19.018 21.425 28.094 1.00 11.47 C
+ATOM 1381 C ASN B 83 17.946 22.307 27.472 1.00 12.49 C
+ATOM 1382 O ASN B 83 18.205 23.533 27.369 1.00 12.49 O
+ATOM 1383 CB ASN B 83 19.128 21.756 29.581 1.00 13.02 C
+ATOM 1384 CG ASN B 83 20.045 20.800 30.322 1.00 13.58 C
+ATOM 1385 OD1 ASN B 83 20.190 19.634 29.955 1.00 17.17 O
+ATOM 1386 ND2 ASN B 83 20.647 21.329 31.366 1.00 15.50 N
+ATOM 1387 N ILE B 84 16.821 21.745 27.053 1.00 10.42 N
+ATOM 1388 CA ILE B 84 15.808 22.502 26.313 1.00 10.85 C
+ATOM 1389 C ILE B 84 14.462 22.319 26.952 1.00 10.55 C
+ATOM 1390 O ILE B 84 14.078 21.178 27.230 1.00 12.83 O
+ATOM 1391 CB ILE B 84 15.744 22.004 24.833 1.00 16.53 C
+ATOM 1392 CG1 ILE B 84 17.047 22.433 24.089 1.00 18.59 C
+ATOM 1393 CG2 ILE B 84 14.521 22.412 24.074 1.00 21.32 C
+ATOM 1394 CD1 ILE B 84 17.299 21.509 22.909 1.00 22.11 C
+ATOM 1395 N ILE B 85 13.776 23.436 27.203 1.00 10.91 N
+ATOM 1396 CA ILE B 85 12.384 23.357 27.700 1.00 9.74 C
+ATOM 1397 C ILE B 85 11.468 23.610 26.531 1.00 9.97 C
+ATOM 1398 O ILE B 85 11.536 24.724 25.943 1.00 11.70 O
+ATOM 1399 CB ILE B 85 12.194 24.384 28.826 1.00 11.16 C
+ATOM 1400 CG1 ILE B 85 13.217 24.301 29.983 1.00 12.08 C
+ATOM 1401 CG2 ILE B 85 10.751 24.343 29.333 1.00 11.74 C
+ATOM 1402 CD1 ILE B 85 13.325 22.892 30.582 1.00 14.73 C
+ATOM 1403 N GLY B 86 10.686 22.596 26.142 1.00 9.56 N
+ATOM 1404 CA GLY B 86 9.874 22.699 24.948 1.00 10.84 C
+ATOM 1405 C GLY B 86 8.413 22.991 25.256 1.00 9.82 C
+ATOM 1406 O GLY B 86 8.053 23.257 26.422 1.00 11.23 O
+ATOM 1407 N ARG B 87 7.594 22.963 24.206 1.00 9.88 N
+ATOM 1408 CA ARG B 87 6.220 23.438 24.351 1.00 10.25 C
+ATOM 1409 C ARG B 87 5.426 22.620 25.356 1.00 10.46 C
+ATOM 1410 O ARG B 87 4.503 23.228 25.954 1.00 12.69 O
+ATOM 1411 CB ARG B 87 5.461 23.493 23.009 1.00 11.69 C
+ATOM 1412 CG ARG B 87 6.084 24.506 22.027 1.00 11.36 C
+ATOM 1413 CD ARG B 87 5.256 24.644 20.733 1.00 12.14 C
+ATOM 1414 NE ARG B 87 5.365 23.403 19.954 1.00 12.70 N
+ATOM 1415 CZ ARG B 87 4.406 22.479 19.970 1.00 13.02 C
+ATOM 1416 NH1 ARG B 87 3.261 22.674 20.668 1.00 14.76 N
+ATOM 1417 NH2 ARG B 87 4.512 21.333 19.278 1.00 15.84 N
+ATOM 1418 N ASN B 88 5.757 21.345 25.590 1.00 10.70 N
+ATOM 1419 CA ASN B 88 4.950 20.591 26.576 1.00 11.60 C
+ATOM 1420 C ASN B 88 4.976 21.258 27.942 1.00 12.54 C
+ATOM 1421 O ASN B 88 3.975 21.275 28.681 1.00 14.21 O
+ATOM 1422 CB ASN B 88 5.467 19.152 26.592 1.00 13.18 C
+ATOM 1423 CG ASN B 88 6.808 18.963 27.277 1.00 12.37 C
+ATOM 1424 OD1 ASN B 88 7.754 19.654 26.850 1.00 13.30 O
+ATOM 1425 ND2 ASN B 88 6.879 18.063 28.260 1.00 13.28 N
+ATOM 1426 N LEU B 89 6.151 21.809 28.318 1.00 11.38 N
+ATOM 1427 CA LEU B 89 6.224 22.500 29.606 1.00 11.53 C
+ATOM 1428 C LEU B 89 6.045 24.009 29.489 1.00 11.66 C
+ATOM 1429 O LEU B 89 5.565 24.607 30.442 1.00 13.46 O
+ATOM 1430 CB LEU B 89 7.576 22.162 30.286 1.00 13.46 C
+ATOM 1431 CG LEU B 89 7.778 20.683 30.625 1.00 13.75 C
+ATOM 1432 CD1 LEU B 89 9.081 20.511 31.417 1.00 16.43 C
+ATOM 1433 CD2 LEU B 89 6.584 20.044 31.309 1.00 19.66 C
+ATOM 1434 N LEU B 90 6.376 24.644 28.366 1.00 11.50 N
+ATOM 1435 CA LEU B 90 6.092 26.065 28.225 1.00 11.47 C
+ATOM 1436 C LEU B 90 4.595 26.325 28.334 1.00 12.95 C
+ATOM 1437 O LEU B 90 4.197 27.346 28.875 1.00 13.74 O
+ATOM 1438 CB LEU B 90 6.602 26.573 26.876 1.00 11.93 C
+ATOM 1439 CG LEU B 90 8.130 26.560 26.704 1.00 12.22 C
+ATOM 1440 CD1 LEU B 90 8.491 26.908 25.255 1.00 13.84 C
+ATOM 1441 CD2 LEU B 90 8.809 27.484 27.681 1.00 15.19 C
+ATOM 1442 N THR B 91 3.741 25.440 27.798 1.00 12.58 N
+ATOM 1443 CA THR B 91 2.299 25.642 27.943 1.00 13.36 C
+ATOM 1444 C THR B 91 1.899 25.464 29.419 1.00 14.34 C
+ATOM 1445 O THR B 91 1.010 26.175 29.888 1.00 17.85 O
+ATOM 1446 CB THR B 91 1.459 24.664 27.115 1.00 14.17 C
+ATOM 1447 OG1 THR B 91 1.896 23.307 27.394 1.00 16.73 O
+ATOM 1448 CG2 THR B 91 1.568 24.908 25.631 1.00 12.88 C
+ATOM 1449 N GLN B 92 2.480 24.558 30.170 1.00 14.41 N
+ATOM 1450 CA GLN B 92 2.160 24.399 31.610 1.00 16.76 C
+ATOM 1451 C GLN B 92 2.492 25.655 32.419 1.00 17.64 C
+ATOM 1452 O GLN B 92 1.818 25.918 33.411 1.00 25.98 O
+ATOM 1453 CB GLN B 92 2.890 23.215 32.248 1.00 15.58 C
+ATOM 1454 CG GLN B 92 2.207 21.898 31.911 1.00 15.97 C
+ATOM 1455 CD GLN B 92 2.625 20.766 32.808 1.00 15.21 C
+ATOM 1456 OE1 GLN B 92 2.927 20.965 33.997 1.00 16.56 O
+ATOM 1457 NE2 GLN B 92 2.644 19.540 32.278 1.00 15.61 N
+ATOM 1458 N ILE B 93 3.519 26.427 32.038 1.00 16.83 N
+ATOM 1459 CA ILE B 93 3.820 27.640 32.801 1.00 16.77 C
+ATOM 1460 C ILE B 93 3.198 28.893 32.190 1.00 17.85 C
+ATOM 1461 O ILE B 93 3.476 30.014 32.625 1.00 22.21 O
+ATOM 1462 CB ILE B 93 5.333 27.764 32.938 1.00 18.57 C
+ATOM 1463 CG1 ILE B 93 6.022 28.088 31.601 1.00 18.21 C
+ATOM 1464 CG2 ILE B 93 5.984 26.529 33.535 1.00 20.43 C
+ATOM 1465 CD1 ILE B 93 7.508 28.363 31.773 1.00 18.49 C
+ATOM 1466 N GLY B 94 2.320 28.710 31.203 1.00 17.73 N
+ATOM 1467 CA GLY B 94 1.521 29.751 30.587 1.00 17.50 C
+ATOM 1468 C GLY B 94 2.300 30.679 29.677 1.00 14.87 C
+ATOM 1469 O GLY B 94 1.920 31.847 29.538 1.00 20.22 O
+ATOM 1470 N ALA B 95 3.358 30.182 29.041 1.00 15.50 N
+ATOM 1471 CA ALA B 95 4.174 31.041 28.186 1.00 15.09 C
+ATOM 1472 C ALA B 95 3.554 31.270 26.815 1.00 14.01 C
+ATOM 1473 O ALA B 95 3.005 30.342 26.242 1.00 15.73 O
+ATOM 1474 CB ALA B 95 5.566 30.402 27.979 1.00 13.76 C
+ATOM 1475 N THR B 96 3.736 32.495 26.312 1.00 14.84 N
+ATOM 1476 CA THR B 96 3.276 32.877 24.994 1.00 15.69 C
+ATOM 1477 C THR B 96 4.386 33.653 24.302 1.00 14.06 C
+ATOM 1478 O THR B 96 5.246 34.236 24.987 1.00 16.95 O
+ATOM 1479 CB THR B 96 1.991 33.753 24.995 1.00 15.34 C
+ATOM 1480 OG1 THR B 96 2.161 34.914 25.808 1.00 18.05 O
+ATOM 1481 CG2 THR B 96 0.816 32.973 25.547 1.00 19.38 C
+ATOM 1482 N LEU B 97 4.332 33.638 22.985 1.00 14.53 N
+ATOM 1483 CA LEU B 97 5.136 34.547 22.160 1.00 15.23 C
+ATOM 1484 C LEU B 97 4.340 35.787 21.804 1.00 16.87 C
+ATOM 1485 O LEU B 97 3.154 35.686 21.479 1.00 20.01 O
+ATOM 1486 CB LEU B 97 5.547 33.826 20.889 1.00 18.06 C
+ATOM 1487 CG LEU B 97 6.842 33.049 20.840 1.00 21.74 C
+ATOM 1488 CD1 LEU B 97 6.932 32.302 19.513 1.00 25.21 C
+ATOM 1489 CD2 LEU B 97 8.030 33.988 21.072 1.00 21.91 C
+ATOM 1490 N ASN B 98 4.985 36.963 21.888 1.00 16.25 N
+ATOM 1491 CA ASN B 98 4.246 38.195 21.653 1.00 17.28 C
+ATOM 1492 C ASN B 98 5.065 39.157 20.818 1.00 17.36 C
+ATOM 1493 O ASN B 98 6.240 39.384 21.089 1.00 17.43 O
+ATOM 1494 CB ASN B 98 3.930 38.918 22.973 1.00 18.55 C
+ATOM 1495 CG ASN B 98 2.943 38.104 23.793 1.00 20.25 C
+ATOM 1496 OD1 ASN B 98 1.729 38.356 23.839 1.00 24.68 O
+ATOM 1497 ND2 ASN B 98 3.497 37.108 24.449 1.00 18.98 N
+ATOM 1498 N PHE B 99 4.379 39.755 19.828 1.00 20.63 N
+ATOM 1499 CA PHE B 99 5.012 40.810 19.060 1.00 22.57 C
+ATOM 1500 C PHE B 99 3.951 41.715 18.431 1.00 24.05 C
+ATOM 1501 O PHE B 99 4.304 42.683 17.739 1.00 27.48 O
+ATOM 1502 CB PHE B 99 5.977 40.266 17.980 1.00 24.60 C
+ATOM 1503 CG PHE B 99 5.418 39.288 16.964 1.00 26.81 C
+ATOM 1504 CD1 PHE B 99 5.365 37.934 17.241 1.00 27.56 C
+ATOM 1505 CD2 PHE B 99 4.958 39.772 15.742 1.00 29.11 C
+ATOM 1506 CE1 PHE B 99 4.852 37.059 16.289 1.00 30.24 C
+ATOM 1507 CE2 PHE B 99 4.413 38.905 14.798 1.00 31.17 C
+ATOM 1508 CZ PHE B 99 4.345 37.549 15.092 1.00 32.06 C
+ATOM 1509 OXT PHE B 99 2.741 41.475 18.648 1.00 33.55 O
+TER 1510 PHE B 99
+ATOM 1511 N VAL C 1 29.492 27.765 16.154 0.80 33.56 N
+ATOM 1512 CA VAL C 1 28.842 27.750 17.471 0.80 28.70 C
+ATOM 1513 C VAL C 1 27.550 28.520 17.429 0.80 24.72 C
+ATOM 1514 O VAL C 1 26.943 28.951 18.407 0.80 24.90 O
+ATOM 1515 CB VAL C 1 29.899 28.182 18.500 0.80 30.52 C
+ATOM 1516 CG1 VAL C 1 29.545 29.396 19.331 0.80 38.81 C
+ATOM 1517 CG2 VAL C 1 30.150 26.972 19.406 0.80 32.10 C
+ATOM 1518 N SER C 2 27.020 28.642 16.215 0.80 20.83 N
+ATOM 1519 CA SER C 2 25.567 28.820 16.104 0.80 17.81 C
+ATOM 1520 C SER C 2 24.849 27.543 16.472 0.80 15.62 C
+ATOM 1521 O SER C 2 25.054 26.507 15.828 0.80 14.10 O
+ATOM 1522 CB SER C 2 25.223 29.256 14.663 0.80 18.89 C
+ATOM 1523 OG SER C 2 23.861 29.067 14.374 0.80 25.12 O
+ATOM 1524 N PHE C 3 23.996 27.535 17.501 0.80 14.43 N
+ATOM 1525 CA PHE C 3 23.172 26.369 17.821 0.80 15.51 C
+ATOM 1526 C PHE C 3 21.704 26.687 17.613 0.80 13.35 C
+ATOM 1527 O PHE C 3 21.242 27.827 17.851 0.80 12.63 O
+ATOM 1528 CB PHE C 3 23.318 25.904 19.262 0.80 16.22 C
+ATOM 1529 CG PHE C 3 24.510 24.963 19.451 0.80 19.82 C
+ATOM 1530 CD1 PHE C 3 24.438 23.618 19.147 0.80 19.71 C
+ATOM 1531 CD2 PHE C 3 25.715 25.496 19.899 0.80 23.91 C
+ATOM 1532 CE1 PHE C 3 25.526 22.780 19.306 0.80 19.08 C
+ATOM 1533 CE2 PHE C 3 26.789 24.644 20.114 0.80 25.46 C
+ATOM 1534 CZ PHE C 3 26.721 23.299 19.800 0.80 23.76 C
+ATOM 1535 N ASN C 4 20.958 25.728 17.075 0.80 12.48 N
+ATOM 1536 CA ASN C 4 19.614 25.965 16.510 0.80 12.13 C
+ATOM 1537 C ASN C 4 18.758 24.751 16.842 0.80 12.13 C
+ATOM 1538 O ASN C 4 18.964 23.713 16.164 0.80 12.63 O
+ATOM 1539 CB ASN C 4 19.641 26.169 14.986 0.80 11.94 C
+ATOM 1540 CG ASN C 4 20.492 27.417 14.709 0.80 13.06 C
+ATOM 1541 OD1 ASN C 4 20.038 28.529 14.923 0.80 12.71 O
+ATOM 1542 ND2 ASN C 4 21.775 27.178 14.386 0.80 15.18 N
+ATOM 1543 N FRD C 5 17.912 24.857 17.846 0.80 12.49 N
+ATOM 1544 CA FRD C 5 17.096 23.744 18.306 0.80 14.32 C
+ATOM 1545 C FRD C 5 15.638 23.828 17.977 0.80 14.48 C
+ATOM 1546 CB FRD C 5 17.282 23.776 19.848 0.80 14.72 C
+ATOM 1547 CG FRD C 5 18.717 23.556 20.280 0.80 14.67 C
+ATOM 1548 CD1 FRD C 5 19.442 24.524 20.953 0.80 13.78 C
+ATOM 1549 CD2 FRD C 5 19.379 22.366 20.008 0.80 17.00 C
+ATOM 1550 CE1 FRD C 5 20.758 24.322 21.322 0.80 15.03 C
+ATOM 1551 CE2 FRD C 5 20.677 22.149 20.370 0.80 16.98 C
+ATOM 1552 CZ FRD C 5 21.381 23.126 21.046 0.80 17.19 C
+ATOM 1553 N PRO C 6 15.277 23.555 16.627 0.80 16.06 N
+ATOM 1554 CA PRO C 6 14.045 22.808 16.359 0.80 15.58 C
+ATOM 1555 C PRO C 6 14.126 21.367 16.845 0.80 15.76 C
+ATOM 1556 O PRO C 6 15.156 20.680 16.790 0.80 18.05 O
+ATOM 1557 CB PRO C 6 13.873 22.899 14.832 0.80 16.00 C
+ATOM 1558 CG PRO C 6 15.198 23.304 14.294 0.80 15.63 C
+ATOM 1559 CD PRO C 6 15.849 24.093 15.387 0.80 15.47 C
+ATOM 1560 N GLN C 7 12.981 20.920 17.353 0.80 14.32 N
+ATOM 1561 CA GLN C 7 12.926 19.525 17.815 0.80 14.31 C
+ATOM 1562 C GLN C 7 11.520 18.980 17.669 0.80 13.93 C
+ATOM 1563 O GLN C 7 10.542 19.588 18.124 0.80 12.41 O
+ATOM 1564 CB GLN C 7 13.445 19.462 19.262 0.80 14.16 C
+ATOM 1565 CG GLN C 7 13.398 18.108 19.970 0.80 13.82 C
+ATOM 1566 CD GLN C 7 12.049 17.809 20.625 0.80 13.48 C
+ATOM 1567 OE1 GLN C 7 11.396 18.695 21.142 0.80 14.43 O
+ATOM 1568 NE2 GLN C 7 11.582 16.590 20.498 0.80 13.32 N
+ATOM 1569 N ILE C 8 11.412 17.745 17.186 0.80 14.94 N
+ATOM 1570 CA ILE C 8 10.154 16.993 17.120 0.80 16.57 C
+ATOM 1571 C ILE C 8 10.360 15.535 17.494 0.80 18.07 C
+ATOM 1572 O ILE C 8 11.495 15.081 17.507 0.80 17.79 O
+ATOM 1573 CB ILE C 8 9.571 17.027 15.693 0.80 17.53 C
+ATOM 1574 CG1 ILE C 8 10.449 16.326 14.668 0.80 18.29 C
+ATOM 1575 CG2 ILE C 8 9.303 18.464 15.289 0.80 20.98 C
+ATOM 1576 CD1 ILE C 8 9.855 16.027 13.322 0.80 20.84 C
+ATOM 1577 N THR C 9 9.303 14.799 17.787 0.80 21.11 N
+ATOM 1578 CA THR C 9 9.412 13.356 17.982 0.80 23.40 C
+ATOM 1579 C THR C 9 9.418 12.716 16.599 0.80 25.19 C
+ATOM 1580 O THR C 9 8.490 13.041 15.863 0.80 28.72 O
+ATOM 1581 CB THR C 9 8.234 12.803 18.799 0.80 25.49 C
+ATOM 1582 OG1 THR C 9 8.389 13.438 20.080 0.80 27.96 O
+ATOM 1583 CG2 THR C 9 8.319 11.290 18.896 0.80 27.37 C
+ATOM 1584 N ALA C 10 10.433 11.904 16.359 0.80 27.07 N
+ATOM 1585 CA ALA C 10 10.691 11.312 15.062 0.80 28.68 C
+ATOM 1586 C ALA C 10 9.495 10.495 14.575 0.80 30.65 C
+ATOM 1587 O ALA C 10 9.343 9.351 15.003 0.80 35.61 O
+ATOM 1588 CB ALA C 10 11.959 10.466 15.122 0.80 29.74 C
+TER 1589 ALA C 10
+HETATM 1590 NA NA _ 1 24.435 39.799 1.299 1.00 30.01 NA
+HETATM 1591 CL CL _ 2 13.710 45.247 22.663 1.00 22.22 CL
+HETATM 1592 CL CL _ 3 4.087 16.783 29.338 0.50 9.05 CL
+HETATM 1593 O HOH - 1 21.658 38.950 11.712 1.00 12.87 O
+HETATM 1594 O HOH - 2 13.370 40.240 21.526 1.00 15.28 O
+HETATM 1595 O HOH - 3 20.779 33.605 10.496 1.00 16.47 O
+HETATM 1596 O HOH - 4 18.500 30.704 21.522 1.00 13.73 O
+HETATM 1597 O HOH - 5 19.412 39.986 17.245 1.00 19.54 O
+HETATM 1598 O HOH - 6 15.627 44.829 11.075 1.00 19.54 O
+HETATM 1599 O HOH - 7 13.011 42.807 20.601 1.00 17.08 O
+HETATM 1600 O HOH - 8 30.924 27.652 11.131 1.00 18.26 O
+HETATM 1601 O HOH - 9 25.355 18.968 6.032 1.00 20.27 O
+HETATM 1602 O HOH - 10 28.047 35.767 4.172 1.00 30.30 O
+HETATM 1603 O HOH - 11 1.401 28.123 18.232 1.00 23.75 O
+HETATM 1604 O HOH - 12 16.754 21.816 1.701 1.00 20.97 O
+HETATM 1605 O HOH - 13 7.159 26.302 3.171 1.00 28.29 O
+HETATM 1606 O HOH - 14 13.036 45.625 11.821 1.00 21.28 O
+HETATM 1607 O HOH - 15 24.008 37.795 0.281 1.00 25.21 O
+HETATM 1608 O HOH - 16 23.226 40.437 7.891 1.00 25.22 O
+HETATM 1609 O HOH - 17 14.770 28.895 -5.355 1.00 28.89 O
+HETATM 1610 O HOH - 18 30.351 30.101 12.779 1.00 23.37 O
+HETATM 1611 O HOH - 19 22.529 41.273 0.732 1.00 29.34 O
+HETATM 1612 O HOH - 20 -1.302 27.424 19.871 1.00 27.77 O
+HETATM 1613 O HOH - 21 1.582 34.480 9.417 1.00 29.32 O
+HETATM 1614 O HOH - 22 -3.566 33.847 21.445 1.00 33.47 O
+HETATM 1615 O HOH - 23 8.942 24.924 10.148 0.50 15.75 O
+HETATM 1616 O HOH - 24 21.434 35.437 17.467 1.00 29.81 O
+HETATM 1617 O HOH - 25 12.197 21.869 5.360 1.00 44.12 O
+HETATM 1618 O HOH - 26 11.003 39.946 1.849 1.00 31.12 O
+HETATM 1619 O HOH - 27 27.551 16.115 13.646 1.00 40.31 O
+HETATM 1620 O HOH - 28 25.616 33.886 11.630 1.00 34.36 O
+HETATM 1621 O HOH - 29 16.316 47.644 5.636 1.00 32.47 O
+HETATM 1622 O HOH - 30 14.428 38.593 0.559 1.00 27.14 O
+HETATM 1623 O HOH - 31 -3.997 34.025 23.699 1.00 30.69 O
+HETATM 1624 O HOH - 32 25.963 40.283 -1.047 1.00 30.45 O
+HETATM 1625 O HOH - 33 1.624 21.535 15.863 1.00 27.10 O
+HETATM 1626 O HOH - 34 1.900 31.121 14.745 1.00 27.08 O
+HETATM 1627 O HOH - 35 31.418 37.841 4.969 1.00 40.26 O
+HETATM 1628 O HOH - 36 10.905 38.940 -0.758 1.00 32.49 O
+HETATM 1629 O HOH - 37 29.169 38.142 8.027 1.00 40.58 O
+HETATM 1630 O HOH - 38 0.266 29.128 15.959 1.00 30.65 O
+HETATM 1631 O HOH - 39 -4.223 32.448 25.753 1.00 28.35 O
+HETATM 1632 O HOH - 40 2.400 32.225 33.756 1.00 28.19 O
+HETATM 1633 O HOH - 41 23.873 14.345 18.144 1.00 38.63 O
+HETATM 1634 O HOH - 42 6.918 41.757 22.679 1.00 28.78 O
+HETATM 1635 O HOH - 43 15.673 20.698 3.856 1.00 22.30 O
+HETATM 1636 O HOH - 44 0.520 28.401 13.218 1.00 31.08 O
+HETATM 1637 O HOH - 45 5.942 32.152 -3.364 1.00 35.53 O
+HETATM 1638 O HOH - 46 22.536 15.505 19.588 0.50 25.35 O
+HETATM 1639 O HOH - 47 7.834 24.857 7.674 1.00 36.37 O
+HETATM 1640 O HOH - 48 17.044 41.166 0.587 1.00 35.58 O
+HETATM 1641 O HOH - 49 33.308 24.615 2.747 1.00 43.32 O
+HETATM 1642 O HOH - 50 26.042 38.184 1.992 1.00 28.45 O
+HETATM 1643 O HOH - 51 25.178 27.622 -4.095 0.50 34.47 O
+HETATM 1644 O HOH - 52 0.904 24.896 13.921 1.00 27.04 O
+HETATM 1645 O HOH - 53 14.536 33.596 -4.534 1.00 46.08 O
+HETATM 1646 O HOH - 54 26.385 41.229 8.362 1.00 37.54 O
+HETATM 1647 O HOH - 55 28.102 25.512 2.205 1.00 34.25 O
+HETATM 1648 O HOH - 56 32.295 26.765 -0.295 0.50 27.96 O
+HETATM 1649 O HOH - 57 29.814 34.271 -2.705 1.00 40.58 O
+HETATM 1650 O HOH - 58 7.920 22.818 11.727 1.00 28.95 O
+HETATM 1651 O HOH - 59 25.205 15.409 11.511 1.00 41.72 O
+HETATM 1652 O HOH - 60 14.838 30.267 -7.595 0.50 27.49 O
+HETATM 1653 O HOH - 61 3.363 21.090 11.949 1.00 45.61 O
+HETATM 1654 O HOH - 62 5.568 21.528 11.340 1.00 39.06 O
+HETATM 1655 O HOH - 63 -3.188 26.404 18.581 0.50 18.99 O
+HETATM 1656 O HOH - 64 9.756 19.041 11.099 0.50 32.06 O
+HETATM 1657 O HOH - 65 21.677 31.520 -4.815 1.00 39.65 O
+HETATM 1658 O HOH - 66 19.278 43.660 1.277 1.00 40.31 O
+HETATM 1659 O HOH - 67 21.761 45.668 7.763 1.00 36.67 O
+HETATM 1660 O HOH - 68 4.632 37.694 5.634 1.00 41.59 O
+HETATM 1661 O HOH - 69 20.507 21.358 1.287 1.00 42.35 O
+HETATM 1662 O HOH - 70 25.860 41.515 2.390 0.50 24.44 O
+HETATM 1663 O HOH - 71 30.965 31.451 14.536 0.50 18.41 O
+HETATM 1664 O HOH - 72 4.981 39.529 30.632 0.50 28.37 O
+HETATM 1665 O HOH - 73 23.162 35.653 21.764 1.00 51.94 O
+HETATM 1666 O HOH - 74 28.915 39.691 4.656 1.00 46.07 O
+HETATM 1667 O HOH - 75 24.160 32.058 -4.182 1.00 42.78 O
+HETATM 1668 O HOH - 76 8.745 20.533 9.279 0.50 30.24 O
+HETATM 1669 O HOH - 77 -4.368 24.093 19.286 0.50 24.65 O
+HETATM 1670 O HOH - 78 16.756 38.359 -0.849 1.00 32.39 O
+HETATM 1671 O HOH - 79 3.028 29.704 2.799 1.00 41.75 O
+HETATM 1672 O HOH - 80 6.547 17.639 10.985 0.50 35.67 O
+HETATM 1673 O HOH - 81 0.094 26.452 11.697 1.00 41.49 O
+HETATM 1674 O HOH - 82 11.289 17.936 7.158 0.50 32.89 O
+HETATM 1675 O HOH - 83 19.379 34.353 -6.710 0.50 29.55 O
+HETATM 1676 O HOH - 84 0.489 33.301 13.987 0.50 29.64 O
+HETATM 1677 O HOH - 85 32.055 20.498 7.401 0.50 35.25 O
+HETATM 1678 O HOH - 86 23.968 34.692 -4.681 0.50 23.19 O
+HETATM 1679 O HOH - 87 10.262 22.621 0.245 0.50 30.61 O
+HETATM 1680 O HOH - 88 24.777 22.540 2.839 0.50 26.41 O
+HETATM 1681 O HOH - 89 -2.478 29.627 16.359 1.00 44.66 O
+HETATM 1682 O HOH - 90 15.550 17.182 6.612 1.00 41.63 O
+HETATM 1683 O HOH - 91 23.015 24.614 -3.197 0.50 24.59 O
+HETATM 1684 O HOH - 92 5.567 45.923 11.626 0.50 35.73 O
+HETATM 1685 O HOH - 93 27.695 33.523 13.541 0.50 34.32 O
+HETATM 1686 O HOH - 94 24.890 20.851 3.525 0.50 27.72 O
+HETATM 1687 O HOH - 95 0.948 36.571 7.607 0.50 31.26 O
+HETATM 1688 O HOH - 96 1.884 36.070 34.836 0.50 37.14 O
+HETATM 1689 O HOH - 97 -2.302 34.633 17.401 0.50 29.85 O
+HETATM 1690 O HOH - 98 4.985 36.567 -2.589 0.50 31.02 O
+HETATM 1691 O HOH - 99 2.885 30.284 5.352 1.00 41.61 O
+HETATM 1692 O HOH - 100 25.951 24.314 -1.046 0.50 32.71 O
+HETATM 1693 O HOH - 101 30.130 25.513 0.172 0.50 32.99 O
+HETATM 1694 O HOH - 102 0.358 35.322 12.075 1.00 45.18 O
+HETATM 1695 O HOH - 103 23.264 23.421 -2.029 0.10 8.73 O
+HETATM 1696 O HOH - 104 23.291 19.732 1.660 0.50 27.52 O
+HETATM 1697 O HOH - 105 1.583 31.212 1.852 0.50 29.07 O
+HETATM 1698 O HOH - 106 5.984 15.620 13.900 0.50 28.79 O
+HETATM 1699 O HOH - 107 25.744 13.878 13.350 0.50 31.99 O
+HETATM 1700 O HOH - 108 34.269 43.903 -2.536 0.50 29.67 O
+HETATM 1701 O HOH - 109 33.084 35.136 8.691 0.50 27.39 O
+HETATM 1702 O HOH - 110 7.048 46.072 8.839 0.50 29.51 O
+HETATM 1703 O HOH - 111 21.312 39.959 -1.399 0.50 27.19 O
+HETATM 1704 O HOH - 112 8.777 29.005 -1.272 0.50 25.12 O
+HETATM 1705 O HOH - 113 12.866 19.774 3.793 0.50 38.79 O
+HETATM 1706 O HOH - 114 1.002 30.625 8.667 0.50 30.69 O
+HETATM 1707 O HOH - 115 22.500 36.530 19.745 0.50 27.35 O
+HETATM 1708 O HOH - 116 26.809 31.994 -5.800 0.50 37.89 O
+HETATM 1709 O HOH - 117 7.408 23.937 18.213 1.00 14.07 O
+HETATM 1710 O HOH - 118 9.239 16.096 26.973 1.00 14.22 O
+HETATM 1711 O HOH - 119 8.813 21.960 16.784 1.00 15.05 O
+HETATM 1712 O HOH - 120 17.790 39.463 25.892 1.00 17.20 O
+HETATM 1713 O HOH - 121 23.510 34.485 24.384 1.00 23.62 O
+HETATM 1714 O HOH - 122 10.018 7.586 18.831 1.00 29.21 O
+HETATM 1715 O HOH - 123 23.146 23.050 33.805 1.00 23.61 O
+HETATM 1716 O HOH - 124 15.495 31.753 36.059 1.00 20.49 O
+HETATM 1717 O HOH - 125 13.057 18.965 42.692 1.00 25.65 O
+HETATM 1718 O HOH - 126 22.574 19.571 32.875 1.00 26.16 O
+HETATM 1719 O HOH - 127 16.879 35.913 26.289 1.00 18.78 O
+HETATM 1720 O HOH - 128 2.288 19.256 29.422 1.00 22.75 O
+HETATM 1721 O HOH - 129 16.079 5.175 34.976 1.00 23.56 O
+HETATM 1722 O HOH - 130 21.962 27.155 22.781 1.00 25.09 O
+HETATM 1723 O HOH - 131 15.948 15.735 11.675 1.00 21.35 O
+HETATM 1724 O HOH - 132 8.504 1.301 30.307 1.00 31.97 O
+HETATM 1725 O HOH - 133 12.807 26.937 44.346 1.00 30.76 O
+HETATM 1726 O HOH - 134 19.700 41.342 26.676 1.00 32.92 O
+HETATM 1727 O HOH - 135 3.040 28.838 36.151 1.00 31.50 O
+HETATM 1728 O HOH - 136 18.497 20.086 47.053 1.00 24.71 O
+HETATM 1729 O HOH - 137 17.413 35.912 28.848 1.00 24.77 O
+HETATM 1730 O HOH - 138 12.274 13.565 39.826 1.00 29.46 O
+HETATM 1731 O HOH - 139 1.628 34.738 28.533 1.00 29.39 O
+HETATM 1732 O HOH - 140 7.719 7.612 33.797 1.00 36.09 O
+HETATM 1733 O HOH - 141 13.177 16.293 12.000 1.00 26.35 O
+HETATM 1734 O HOH - 142 22.681 22.744 28.296 0.50 20.66 O
+HETATM 1735 O HOH - 143 6.955 15.493 25.502 1.00 23.10 O
+HETATM 1736 O HOH - 144 3.943 13.272 31.806 1.00 17.70 O
+HETATM 1737 O HOH - 145 21.242 8.382 19.935 1.00 27.46 O
+HETATM 1738 O HOH - 146 9.517 13.735 39.942 1.00 25.82 O
+HETATM 1739 O HOH - 147 13.319 27.155 38.688 1.00 25.42 O
+HETATM 1740 O HOH - 148 12.137 16.200 40.120 1.00 19.55 O
+HETATM 1741 O HOH - 149 14.559 5.053 37.012 1.00 28.79 O
+HETATM 1742 O HOH - 150 14.268 4.891 20.461 1.00 30.28 O
+HETATM 1743 O HOH - 151 7.410 -0.440 37.941 1.00 26.32 O
+HETATM 1744 O HOH - 152 15.164 5.287 23.179 1.00 24.01 O
+HETATM 1745 O HOH - 153 11.610 20.588 41.111 0.50 13.91 O
+HETATM 1746 O HOH - 154 24.757 13.845 20.850 1.00 35.03 O
+HETATM 1747 O HOH - 155 4.367 27.872 40.202 1.00 36.23 O
+HETATM 1748 O HOH - 156 11.439 4.847 19.591 1.00 29.33 O
+HETATM 1749 O HOH - 157 20.684 25.126 27.436 1.00 24.49 O
+HETATM 1750 O HOH - 158 7.446 4.470 36.815 1.00 36.57 O
+HETATM 1751 O HOH - 159 14.734 2.266 20.724 1.00 27.65 O
+HETATM 1752 O HOH - 160 21.829 22.236 42.657 1.00 32.61 O
+HETATM 1753 O HOH - 161 8.942 21.391 13.877 1.00 28.38 O
+HETATM 1754 O HOH - 162 4.299 19.032 22.821 0.50 16.71 O
+HETATM 1755 O HOH - 163 7.461 6.910 30.348 1.00 32.11 O
+HETATM 1756 O HOH - 164 10.865 24.534 45.280 1.00 35.47 O
+HETATM 1757 O HOH - 165 0.956 28.857 25.372 1.00 22.23 O
+HETATM 1758 O HOH - 166 21.569 34.199 28.044 1.00 30.54 O
+HETATM 1759 O HOH - 167 24.322 15.648 26.556 1.00 32.45 O
+HETATM 1760 O HOH - 168 22.002 26.802 25.532 1.00 31.38 O
+HETATM 1761 O HOH - 169 23.987 28.683 26.069 0.50 23.04 O
+HETATM 1762 O HOH - 170 14.878 39.700 28.854 1.00 28.00 O
+HETATM 1763 O HOH - 171 13.893 12.680 41.682 1.00 34.62 O
+HETATM 1764 O HOH - 172 3.526 41.733 25.427 0.50 29.33 O
+HETATM 1765 O HOH - 173 16.361 43.782 26.456 1.00 34.93 O
+HETATM 1766 O HOH - 174 19.170 34.636 30.141 1.00 36.40 O
+HETATM 1767 O HOH - 175 1.659 43.583 16.391 0.50 37.37 O
+HETATM 1768 O HOH - 176 6.885 12.681 24.704 1.00 28.05 O
+HETATM 1769 O HOH - 177 0.320 33.086 31.540 1.00 41.53 O
+HETATM 1770 O HOH - 178 -0.345 8.525 35.170 1.00 44.18 O
+HETATM 1771 O HOH - 179 21.716 12.540 38.161 1.00 34.81 O
+HETATM 1772 O HOH - 180 6.721 15.703 18.764 1.00 33.50 O
+HETATM 1773 O HOH - 181 15.898 34.132 30.275 1.00 32.41 O
+HETATM 1774 O HOH - 182 5.554 15.449 20.728 1.00 39.98 O
+HETATM 1775 O HOH - 183 2.080 20.229 21.574 1.00 32.70 O
+HETATM 1776 O HOH - 184 19.759 8.627 27.799 1.00 40.12 O
+HETATM 1777 O HOH - 185 5.965 -0.245 32.495 1.00 38.29 O
+HETATM 1778 O HOH - 186 4.608 30.989 39.347 1.00 40.94 O
+HETATM 1779 O HOH - 187 27.939 28.295 22.145 1.00 33.66 O
+HETATM 1780 O HOH - 188 19.316 17.872 9.520 1.00 25.59 O
+HETATM 1781 O HOH - 189 8.022 -0.933 29.285 1.00 21.35 O
+HETATM 1782 O HOH - 190 4.296 15.687 26.409 1.00 25.12 O
+HETATM 1783 O HOH - 191 0.653 20.966 26.500 1.00 32.25 O
+HETATM 1784 O HOH - 192 3.065 17.529 24.593 1.00 37.15 O
+HETATM 1785 O HOH - 193 22.179 12.389 15.006 1.00 39.04 O
+HETATM 1786 O HOH - 194 24.228 24.726 22.816 1.00 45.87 O
+HETATM 1787 O HOH - 195 19.978 11.047 11.860 1.00 43.73 O
+HETATM 1788 O HOH - 196 14.268 20.971 46.713 1.00 34.50 O
+HETATM 1789 O HOH - 197 19.638 37.837 18.756 0.50 13.89 O
+HETATM 1790 O HOH - 198 23.197 26.109 36.954 1.00 53.06 O
+HETATM 1791 O HOH - 199 9.618 7.704 35.733 1.00 43.45 O
+HETATM 1792 O HOH - 200 17.451 15.875 9.360 1.00 36.15 O
+HETATM 1793 O HOH - 201 1.192 41.129 22.519 0.50 28.95 O
+HETATM 1794 O HOH - 202 23.175 7.696 22.448 1.00 46.21 O
+HETATM 1795 O HOH - 203 14.348 33.539 34.659 1.00 40.01 O
+HETATM 1796 O HOH - 204 3.126 26.328 36.440 0.50 25.58 O
+HETATM 1797 O HOH - 205 -1.266 29.661 27.061 0.50 21.56 O
+HETATM 1798 O HOH - 206 3.789 6.690 30.377 0.50 41.53 O
+HETATM 1799 O HOH - 207 25.998 23.198 22.500 0.50 34.20 O
+HETATM 1800 O HOH - 208 7.961 34.554 37.373 1.00 36.53 O
+HETATM 1801 O HOH - 209 23.720 10.007 19.056 1.00 43.34 O
+HETATM 1802 O HOH - 210 11.430 16.494 42.941 0.50 20.31 O
+HETATM 1803 O HOH - 211 21.740 33.837 30.700 0.50 30.68 O
+HETATM 1804 O HOH - 212 23.276 12.137 16.994 0.50 22.59 O
+HETATM 1805 O HOH - 213 24.023 20.257 41.460 0.50 33.58 O
+HETATM 1806 O HOH - 214 16.560 11.990 40.437 1.00 50.95 O
+HETATM 1807 O HOH - 215 19.397 16.958 45.042 0.50 33.52 O
+HETATM 1808 O HOH - 216 4.678 16.998 18.069 0.50 32.85 O
+HETATM 1809 O HOH - 217 21.576 14.616 8.595 0.50 33.30 O
+HETATM 1810 O HOH - 218 18.298 6.279 25.282 0.50 28.76 O
+HETATM 1811 O HOH - 219 17.016 42.607 28.410 0.50 30.77 O
+HETATM 1812 O HOH - 220 23.969 32.699 26.455 0.50 28.43 O
+HETATM 1813 O HOH - 221 -2.234 31.037 30.547 0.50 35.46 O
+HETATM 1814 O HOH - 222 10.866 21.561 45.329 0.50 33.85 O
+HETATM 1815 O HOH - 223 5.888 44.830 25.084 0.50 38.26 O
+HETATM 1816 O HOH - 224 22.706 40.864 25.480 0.50 31.47 O
+HETATM 1817 O HOH - 225 23.947 13.658 28.008 0.50 22.02 O
+HETATM 1818 O HOH - 226 23.058 12.512 12.885 0.50 33.77 O
+HETATM 1819 O HOH - 227 7.850 6.848 24.103 0.50 32.28 O
+HETATM 1820 O HOH - 228 21.488 16.663 39.901 0.50 34.00 O
+HETATM 1821 O HOH - 229 21.127 16.924 33.289 0.50 25.87 O
+HETATM 1822 O HOH - 230 25.275 30.202 26.172 0.50 22.76 O
+HETATM 1823 O HOH - 231 9.170 14.774 44.769 0.50 35.84 O
+HETATM 1824 O HOH - 232 20.141 28.612 20.870 1.00 15.41 O
+HETATM 1825 O HOH - 233 17.880 21.031 16.268 1.00 20.04 O
+HETATM 1826 O HOH - 234 28.444 28.146 13.922 1.00 38.97 O
+HETATM 1827 O HOH - 235 25.488 32.235 18.126 1.00 33.23 O
+HETATM 1828 O HOH - 236 25.023 33.206 15.341 1.00 35.58 O
+HETATM 1829 O HOH - 237 6.745 14.581 15.943 1.00 44.12 O
+HETATM 1830 O HOH - 238 28.093 31.670 18.598 0.50 29.07 O
+HETATM 1831 O HOH - 239 30.902 24.282 19.510 0.50 33.28 O
+HETATM 1832 O HOH - 240 10.512 12.442 11.702 0.50 22.74 O
+END
diff --git a/modelling/tests/data/2aoh-1_cut.pdb b/modelling/tests/data/2aoh-1_cut.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..bfc6249e2311cedcaa96ffc9c4e23a55c8e8be0d
--- /dev/null
+++ b/modelling/tests/data/2aoh-1_cut.pdb
@@ -0,0 +1,1411 @@
+ATOM 1 N PRO A 1 0.728 40.160 17.472 1.00 28.70 N
+ATOM 2 CA PRO A 1 -0.100 39.079 17.987 1.00 26.28 C
+ATOM 3 C PRO A 1 0.437 38.428 19.267 1.00 22.54 C
+ATOM 4 O PRO A 1 1.613 38.511 19.551 1.00 23.92 O
+ATOM 5 CB PRO A 1 -0.027 38.019 16.887 1.00 30.01 C
+ATOM 6 CG PRO A 1 0.765 38.612 15.776 1.00 33.61 C
+ATOM 7 CD PRO A 1 1.639 39.676 16.406 1.00 31.77 C
+ATOM 8 N GLN A 2 -0.441 37.765 20.022 1.00 20.13 N
+ATOM 9 CA GLN A 2 -0.018 36.863 21.087 1.00 20.70 C
+ATOM 10 C GLN A 2 -0.182 35.440 20.551 1.00 20.82 C
+ATOM 11 O GLN A 2 -1.262 35.032 20.121 1.00 23.83 O
+ATOM 12 CB GLN A 2 -0.829 36.982 22.366 1.00 23.04 C
+ATOM 13 CG GLN A 2 -0.532 35.832 23.345 1.00 22.69 C
+ATOM 14 CD GLN A 2 -1.186 36.139 24.688 1.00 26.38 C
+ATOM 15 OE1 GLN A 2 -2.217 35.566 25.050 1.00 28.80 O
+ATOM 16 NE2 GLN A 2 -0.561 37.075 25.390 1.00 27.20 N
+ATOM 17 N ILE A 3 0.872 34.665 20.529 1.00 19.11 N
+ATOM 18 CA ILE A 3 0.799 33.297 19.981 1.00 18.73 C
+ATOM 19 C ILE A 3 1.001 32.295 21.113 1.00 17.38 C
+ATOM 20 O ILE A 3 2.035 32.362 21.798 1.00 17.54 O
+ATOM 21 CB ILE A 3 1.866 33.141 18.895 1.00 19.47 C
+ATOM 22 CG1 ILE A 3 1.700 34.188 17.752 1.00 19.41 C
+ATOM 23 CG2 ILE A 3 1.913 31.713 18.346 1.00 21.22 C
+ATOM 24 CD1 ILE A 3 2.811 34.138 16.726 1.00 26.90 C
+ATOM 25 N THR A 4 0.029 31.421 21.306 1.00 18.39 N
+ATOM 26 CA THR A 4 0.115 30.347 22.289 1.00 16.90 C
+ATOM 27 C THR A 4 0.921 29.224 21.695 1.00 15.11 C
+ATOM 28 O THR A 4 1.282 29.178 20.504 1.00 18.08 O
+ATOM 29 CB THR A 4 -1.298 29.863 22.671 1.00 17.87 C
+ATOM 30 OG1 THR A 4 -1.978 29.464 21.474 1.00 21.70 O
+ATOM 31 CG2 THR A 4 -2.062 31.017 23.294 1.00 20.32 C
+ATOM 32 N LEU A 5 1.214 28.308 22.605 1.00 14.47 N
+ATOM 33 CA LEU A 5 2.181 27.263 22.248 1.00 13.90 C
+ATOM 34 C LEU A 5 1.585 25.875 22.297 1.00 13.61 C
+ATOM 35 O LEU A 5 2.333 24.865 22.353 1.00 13.85 O
+ATOM 36 CB LEU A 5 3.434 27.444 23.125 1.00 13.58 C
+ATOM 37 CG LEU A 5 4.212 28.740 22.830 1.00 13.56 C
+ATOM 38 CD1 LEU A 5 5.313 28.934 23.882 1.00 15.84 C
+ATOM 39 CD2 LEU A 5 4.815 28.721 21.446 1.00 16.47 C
+ATOM 40 N THR A 12 3.646 32.663 8.228 1.00 18.64 N
+ATOM 41 CA THR A 12 4.117 32.933 6.858 1.00 20.78 C
+ATOM 42 C THR A 12 5.187 34.007 6.798 1.00 19.51 C
+ATOM 43 O THR A 12 5.144 35.046 7.465 1.00 20.37 O
+ATOM 44 CB THR A 12 2.888 33.311 6.014 1.00 24.13 C
+ATOM 45 OG1 THR A 12 1.937 32.231 6.111 1.00 28.51 O
+ATOM 46 CG2 THR A 12 3.214 33.417 4.535 1.00 26.97 C
+ATOM 47 N ILE A 13 6.173 33.688 5.960 1.00 17.50 N
+ATOM 48 CA ILE A 13 7.269 34.621 5.689 1.00 17.17 C
+ATOM 49 C ILE A 13 7.375 34.874 4.194 1.00 17.41 C
+ATOM 50 O ILE A 13 6.954 34.048 3.393 1.00 19.08 O
+ATOM 51 CB ILE A 13 8.582 34.077 6.247 1.00 17.84 C
+ATOM 52 CG1 ILE A 13 9.121 32.869 5.478 1.00 17.62 C
+ATOM 53 CG2 ILE A 13 8.347 33.826 7.749 1.00 18.25 C
+ATOM 54 CD1 ILE A 13 10.596 32.589 5.758 1.00 15.45 C
+ATOM 55 N LYS A 14 7.904 36.035 3.852 1.00 17.70 N
+ATOM 56 CA LYS A 14 8.305 36.308 2.478 1.00 17.79 C
+ATOM 57 C LYS A 14 9.818 36.507 2.475 1.00 18.31 C
+ATOM 58 O LYS A 14 10.339 37.359 3.239 1.00 20.11 O
+ATOM 59 CB LYS A 14 7.582 37.513 1.893 0.58 20.19 C
+ATOM 60 CG LYS A 14 7.876 37.827 0.428 0.58 21.89 C
+ATOM 61 CD LYS A 14 7.568 39.309 0.206 0.58 25.46 C
+ATOM 62 CE LYS A 14 7.497 40.005 1.568 0.58 30.10 C
+ATOM 63 NZ LYS A 14 8.172 41.332 1.519 0.58 35.46 N
+ATOM 64 N ILE A 15 10.495 35.732 1.622 1.00 17.62 N
+ATOM 65 CA ILE A 15 11.959 35.818 1.520 1.00 17.92 C
+ATOM 66 C ILE A 15 12.396 35.524 0.098 1.00 20.50 C
+ATOM 67 O ILE A 15 11.860 34.585 -0.517 1.00 19.24 O
+ATOM 68 CB ILE A 15 12.631 34.813 2.462 1.00 20.15 C
+ATOM 69 CG1 ILE A 15 14.166 34.786 2.324 1.00 22.74 C
+ATOM 70 CG2 ILE A 15 12.038 33.423 2.281 1.00 21.38 C
+ATOM 71 CD1 ILE A 15 14.780 34.067 3.491 1.00 25.56 C
+ATOM 72 N GLY A 16 13.322 36.313 -0.468 1.00 21.01 N
+ATOM 73 CA GLY A 16 13.710 36.001 -1.848 1.00 23.49 C
+ATOM 74 C GLY A 16 12.546 35.985 -2.827 1.00 22.94 C
+ATOM 75 O GLY A 16 12.571 35.249 -3.826 1.00 26.05 O
+ATOM 76 N GLY A 17 11.489 36.745 -2.557 1.00 23.91 N
+ATOM 77 CA GLY A 17 10.327 36.827 -3.427 1.00 24.31 C
+ATOM 78 C GLY A 17 9.380 35.635 -3.311 1.00 23.30 C
+ATOM 79 O GLY A 17 8.427 35.598 -4.115 1.00 30.90 O
+ATOM 80 N GLN A 18 9.638 34.716 -2.389 1.00 21.76 N
+ATOM 81 CA GLN A 18 8.912 33.478 -2.186 1.00 21.22 C
+ATOM 82 C GLN A 18 8.110 33.483 -0.908 1.00 20.90 C
+ATOM 83 O GLN A 18 8.576 34.030 0.097 1.00 26.09 O
+ATOM 84 CB GLN A 18 9.919 32.303 -2.109 1.00 22.47 C
+ATOM 85 CG GLN A 18 10.658 32.118 -3.424 1.00 25.84 C
+ATOM 86 CD GLN A 18 11.516 30.857 -3.471 1.00 25.39 C
+ATOM 87 OE1 GLN A 18 11.213 29.811 -2.874 1.00 29.29 O
+ATOM 88 NE2 GLN A 18 12.628 31.013 -4.189 1.00 27.83 N
+ATOM 89 N LEU A 19 6.930 32.887 -0.890 1.00 22.13 N
+ATOM 90 CA LEU A 19 6.260 32.725 0.403 1.00 22.74 C
+ATOM 91 C LEU A 19 6.610 31.381 1.010 1.00 21.24 C
+ATOM 92 O LEU A 19 6.589 30.401 0.251 1.00 24.12 O
+ATOM 93 CB LEU A 19 4.760 32.803 0.179 1.00 28.85 C
+ATOM 94 CG LEU A 19 4.129 34.192 0.046 1.00 34.27 C
+ATOM 95 CD1 LEU A 19 2.716 34.075 -0.520 1.00 40.07 C
+ATOM 96 CD2 LEU A 19 4.065 34.922 1.380 1.00 38.34 C
+ATOM 97 N LYS A 20 6.934 31.304 2.295 1.00 20.56 N
+ATOM 98 CA LYS A 20 7.260 30.042 2.960 1.00 19.99 C
+ATOM 99 C LYS A 20 6.582 30.027 4.341 1.00 17.78 C
+ATOM 100 O LYS A 20 6.255 31.091 4.874 1.00 20.01 O
+ATOM 101 CB LYS A 20 8.768 29.828 3.111 1.00 20.27 C
+ATOM 102 CG LYS A 20 9.469 29.556 1.776 1.00 19.48 C
+ATOM 103 CD LYS A 20 10.954 29.308 1.984 1.00 20.33 C
+ATOM 104 CE LYS A 20 11.662 28.898 0.690 1.00 20.92 C
+ATOM 105 NZ LYS A 20 11.054 27.670 0.099 1.00 24.92 N
+ATOM 106 N GLU A 21 6.411 28.830 4.906 1.00 17.28 N
+ATOM 107 CA GLU A 21 6.044 28.614 6.302 1.00 18.02 C
+ATOM 108 C GLU A 21 7.303 28.457 7.154 1.00 16.29 C
+ATOM 109 O GLU A 21 8.198 27.735 6.729 1.00 17.71 O
+ATOM 110 CB GLU A 21 5.171 27.370 6.460 1.00 24.60 C
+ATOM 111 CG GLU A 21 3.705 27.716 6.092 1.00 31.39 C
+ATOM 112 CD GLU A 21 2.942 27.835 7.414 1.00 36.30 C
+ATOM 113 OE1 GLU A 21 2.355 28.876 7.758 1.00 42.08 O
+ATOM 114 OE2 GLU A 21 3.031 26.771 8.087 1.00 49.67 O
+ATOM 115 N ALA A 22 7.388 29.110 8.308 1.00 14.95 N
+ATOM 116 CA ALA A 22 8.581 28.993 9.163 1.00 13.52 C
+ATOM 117 C ALA A 22 8.141 28.979 10.634 1.00 13.29 C
+ATOM 118 O ALA A 22 7.093 29.562 10.963 1.00 15.37 O
+ATOM 119 CB ALA A 22 9.561 30.122 8.933 1.00 14.35 C
+ATOM 120 N LEU A 23 8.962 28.320 11.421 1.00 11.65 N
+ATOM 121 CA LEU A 23 8.728 28.112 12.854 1.00 11.73 C
+ATOM 122 C LEU A 23 9.373 29.235 13.647 1.00 12.89 C
+ATOM 123 O LEU A 23 10.592 29.439 13.487 1.00 13.52 O
+ATOM 124 CB LEU A 23 9.263 26.709 13.170 1.00 14.82 C
+ATOM 125 CG LEU A 23 9.274 26.207 14.610 1.00 16.06 C
+ATOM 126 CD1 LEU A 23 7.841 25.891 15.005 1.00 18.09 C
+ATOM 127 CD2 LEU A 23 10.097 24.933 14.798 1.00 16.94 C
+ATOM 128 N LEU A 24 8.673 29.974 14.494 1.00 13.77 N
+ATOM 129 CA LEU A 24 9.309 30.962 15.377 1.00 14.79 C
+ATOM 130 C LEU A 24 10.036 30.221 16.486 1.00 12.77 C
+ATOM 131 O LEU A 24 9.372 29.577 17.313 1.00 13.93 O
+ATOM 132 CB LEU A 24 8.281 31.942 15.963 1.00 14.94 C
+ATOM 133 CG LEU A 24 7.470 32.670 14.843 1.00 14.67 C
+ATOM 134 CD1 LEU A 24 6.413 33.449 15.596 1.00 18.18 C
+ATOM 135 CD2 LEU A 24 8.350 33.543 13.978 1.00 20.88 C
+ATOM 136 N ASP A 25 11.382 30.321 16.496 1.00 11.17 N
+ATOM 137 CA ASP A 25 12.163 29.413 17.347 1.00 11.36 C
+ATOM 138 C ASP A 25 13.078 30.142 18.301 1.00 10.81 C
+ATOM 139 O ASP A 25 14.164 30.573 17.895 1.00 11.09 O
+ATOM 140 CB ASP A 25 12.983 28.482 16.438 1.00 12.92 C
+ATOM 141 CG ASP A 25 13.457 27.291 17.220 1.00 14.28 C
+ATOM 142 OD1 ASP A 25 13.690 27.410 18.450 1.00 14.02 O
+ATOM 143 OD2 ASP A 25 13.596 26.238 16.570 1.00 20.09 O
+ATOM 144 N THR A 26 12.647 30.246 19.573 1.00 11.18 N
+ATOM 145 CA THR A 26 13.421 31.037 20.508 1.00 11.34 C
+ATOM 146 C THR A 26 14.702 30.277 20.879 1.00 10.89 C
+ATOM 147 O THR A 26 15.630 30.876 21.404 1.00 12.10 O
+ATOM 148 CB THR A 26 12.611 31.347 21.784 1.00 10.90 C
+ATOM 149 OG1 THR A 26 12.189 30.104 22.361 1.00 11.31 O
+ATOM 150 CG2 THR A 26 11.395 32.209 21.483 1.00 12.81 C
+ATOM 151 N GLY A 27 14.754 28.971 20.614 1.00 10.89 N
+ATOM 152 CA GLY A 27 15.961 28.200 20.893 1.00 10.70 C
+ATOM 153 C GLY A 27 16.906 28.143 19.701 1.00 10.44 C
+ATOM 154 O GLY A 27 17.800 27.269 19.757 1.00 14.05 O
+ATOM 155 N ALA A 28 16.718 29.002 18.715 1.00 10.46 N
+ATOM 156 CA ALA A 28 17.639 29.072 17.569 1.00 10.86 C
+ATOM 157 C ALA A 28 18.342 30.414 17.602 1.00 9.62 C
+ATOM 158 O ALA A 28 17.725 31.473 17.681 1.00 12.15 O
+ATOM 159 CB ALA A 28 16.842 28.875 16.291 1.00 13.93 C
+ATOM 160 N ASP A 29 19.683 30.365 17.542 1.00 10.40 N
+ATOM 161 CA ASP A 29 20.460 31.600 17.395 1.00 11.15 C
+ATOM 162 C ASP A 29 20.192 32.286 16.061 1.00 11.34 C
+ATOM 163 O ASP A 29 20.178 33.520 15.993 1.00 13.63 O
+ATOM 164 CB ASP A 29 21.965 31.270 17.471 1.00 11.17 C
+ATOM 165 CG ASP A 29 22.410 30.722 18.809 1.00 11.83 C
+ATOM 166 OD1 ASP A 29 21.735 30.852 19.850 1.00 14.01 O
+ATOM 167 OD2 ASP A 29 23.540 30.147 18.823 1.00 14.37 O
+ATOM 168 N ASP A 30 20.007 31.499 15.001 1.00 12.30 N
+ATOM 169 CA ASP A 30 20.018 31.944 13.642 1.00 12.17 C
+ATOM 170 C ASP A 30 18.736 31.554 12.901 1.00 10.90 C
+ATOM 171 O ASP A 30 17.987 30.724 13.414 1.00 13.23 O
+ATOM 172 CB ASP A 30 21.204 31.246 12.924 1.00 18.83 C
+ATOM 173 CG ASP A 30 22.493 31.905 13.391 1.00 25.18 C
+ATOM 174 OD1 ASP A 30 22.616 33.122 13.118 1.00 35.98 O
+ATOM 175 OD2 ASP A 30 23.342 31.265 13.988 1.00 35.18 O
+ATOM 176 N THR A 31 18.577 32.112 11.713 1.00 12.23 N
+ATOM 177 CA THR A 31 17.422 31.862 10.847 1.00 12.30 C
+ATOM 178 C THR A 31 17.898 30.881 9.790 1.00 11.77 C
+ATOM 179 O THR A 31 18.911 31.154 9.119 1.00 14.23 O
+ATOM 180 CB THR A 31 16.908 33.216 10.294 1.00 12.05 C
+ATOM 181 OG1 THR A 31 16.300 33.899 11.411 1.00 14.76 O
+ATOM 182 CG2 THR A 31 15.856 33.039 9.210 1.00 15.08 C
+ATOM 183 N VAL A 32 17.250 29.742 9.644 1.00 11.79 N
+ATOM 184 CA VAL A 32 17.714 28.657 8.779 1.00 12.20 C
+ATOM 185 C VAL A 32 16.566 28.217 7.870 1.00 10.98 C
+ATOM 186 O VAL A 32 15.495 27.834 8.352 1.00 12.65 O
+ATOM 187 CB VAL A 32 18.259 27.472 9.599 1.00 12.37 C
+ATOM 188 CG1 VAL A 32 19.047 26.580 8.613 1.00 14.25 C
+ATOM 189 CG2 VAL A 32 19.129 27.906 10.771 1.00 14.19 C
+ATOM 190 N ILE A 33 16.781 28.320 6.550 1.00 12.29 N
+ATOM 191 CA ILE A 33 15.774 27.981 5.560 1.00 13.73 C
+ATOM 192 C ILE A 33 16.241 26.865 4.645 1.00 12.85 C
+ATOM 193 O ILE A 33 17.442 26.753 4.318 1.00 14.02 O
+ATOM 194 CB ILE A 33 15.485 29.222 4.711 1.00 15.68 C
+ATOM 195 CG1 ILE A 33 15.191 30.432 5.621 1.00 18.82 C
+ATOM 196 CG2 ILE A 33 14.368 28.978 3.713 1.00 21.03 C
+ATOM 197 CD1 ILE A 33 13.894 30.283 6.389 1.00 16.70 C
+ATOM 198 N GLU A 34 15.290 26.058 4.191 1.00 13.27 N
+ATOM 199 CA GLU A 34 15.523 25.014 3.228 1.00 13.64 C
+ATOM 200 C GLU A 34 16.083 25.578 1.922 1.00 14.64 C
+ATOM 201 O GLU A 34 15.990 26.807 1.667 1.00 15.70 O
+ATOM 202 CB GLU A 34 14.176 24.303 2.974 1.00 17.57 C
+ATOM 203 CG GLU A 34 13.166 25.171 2.215 1.00 22.04 C
+ATOM 204 CD GLU A 34 11.742 24.658 2.251 1.00 23.77 C
+ATOM 205 OE1 GLU A 34 11.538 23.431 2.446 1.00 33.51 O
+ATOM 206 OE2 GLU A 34 10.796 25.479 2.078 1.00 24.45 O
+ATOM 207 N GLU A 35 16.662 24.712 1.125 1.00 15.13 N
+ATOM 208 CA GLU A 35 17.345 25.173 -0.094 1.00 15.42 C
+ATOM 209 C GLU A 35 16.457 26.062 -0.961 1.00 15.64 C
+ATOM 210 O GLU A 35 15.276 25.730 -1.257 1.00 17.76 O
+ATOM 211 CB GLU A 35 17.804 23.951 -0.894 1.00 18.20 C
+ATOM 212 CG GLU A 35 19.033 23.256 -0.366 1.00 20.38 C
+ATOM 213 CD GLU A 35 20.291 24.099 -0.339 1.00 22.55 C
+ATOM 214 OE1 GLU A 35 20.334 25.158 -1.005 1.00 25.66 O
+ATOM 215 OE2 GLU A 35 21.258 23.673 0.344 1.00 24.18 O
+ATOM 216 N MET A 36 17.079 27.189 -1.302 1.00 16.12 N
+ATOM 217 CA MET A 36 16.477 28.195 -2.151 1.00 16.58 C
+ATOM 218 C MET A 36 17.604 29.113 -2.654 1.00 16.76 C
+ATOM 219 O MET A 36 18.651 29.113 -2.028 1.00 17.40 O
+ATOM 220 CB MET A 36 15.428 29.027 -1.427 1.00 18.64 C
+ATOM 221 CG MET A 36 16.053 29.973 -0.381 1.00 19.50 C
+ATOM 222 SD MET A 36 14.774 30.994 0.361 1.00 21.92 S
+ATOM 223 CE MET A 36 14.382 32.112 -0.988 1.00 25.81 C
+ATOM 224 N SER A 37 17.411 29.874 -3.722 1.00 18.17 N
+ATOM 225 CA SER A 37 18.434 30.844 -4.112 1.00 20.83 C
+ATOM 226 C SER A 37 18.207 32.176 -3.402 1.00 20.84 C
+ATOM 227 O SER A 37 17.065 32.609 -3.201 1.00 22.16 O
+ATOM 228 CB SER A 37 18.511 31.081 -5.622 0.53 24.32 C
+ATOM 229 OG SER A 37 17.356 30.632 -6.277 0.53 26.28 O
+ATOM 230 N LEU A 38 19.316 32.810 -3.033 1.00 19.56 N
+ATOM 231 CA LEU A 38 19.253 34.162 -2.501 1.00 19.68 C
+ATOM 232 C LEU A 38 20.293 34.983 -3.244 1.00 21.23 C
+ATOM 233 O LEU A 38 21.305 34.401 -3.669 1.00 21.29 O
+ATOM 234 CB LEU A 38 19.479 34.199 -0.986 1.00 17.24 C
+ATOM 235 CG LEU A 38 18.298 33.630 -0.154 1.00 17.86 C
+ATOM 236 CD1 LEU A 38 18.670 33.682 1.314 1.00 16.82 C
+ATOM 237 CD2 LEU A 38 16.998 34.358 -0.458 1.00 23.23 C
+ATOM 238 N PRO A 39 20.081 36.289 -3.396 1.00 25.03 N
+ATOM 239 CA PRO A 39 21.054 37.118 -4.127 1.00 26.40 C
+ATOM 240 C PRO A 39 22.236 37.468 -3.217 1.00 26.70 C
+ATOM 241 O PRO A 39 22.067 37.510 -1.986 1.00 27.86 O
+ATOM 242 CB PRO A 39 20.259 38.390 -4.449 1.00 29.59 C
+ATOM 243 CG PRO A 39 19.162 38.468 -3.449 1.00 29.44 C
+ATOM 244 CD PRO A 39 18.974 37.093 -2.858 1.00 27.35 C
+ATOM 245 N GLY A 40 23.387 37.722 -3.855 1.00 28.55 N
+ATOM 246 CA GLY A 40 24.573 38.227 -3.228 1.00 27.10 C
+ATOM 247 C GLY A 40 25.597 37.190 -2.829 1.00 27.73 C
+ATOM 248 O GLY A 40 25.570 36.019 -3.207 1.00 27.77 O
+ATOM 249 N ARG A 41 26.553 37.652 -2.020 1.00 29.02 N
+ATOM 250 CA ARG A 41 27.602 36.683 -1.688 1.00 28.65 C
+ATOM 251 C ARG A 41 27.169 35.835 -0.507 1.00 26.06 C
+ATOM 252 O ARG A 41 26.255 36.182 0.229 1.00 24.56 O
+ATOM 253 CB ARG A 41 28.917 37.374 -1.311 0.53 31.06 C
+ATOM 254 CG ARG A 41 29.147 38.780 -1.814 0.53 32.42 C
+ATOM 255 CD ARG A 41 30.505 39.370 -1.469 0.53 35.88 C
+ATOM 256 NE ARG A 41 30.750 39.613 -0.050 0.53 37.60 N
+ATOM 257 CZ ARG A 41 31.447 40.610 0.472 0.53 37.47 C
+ATOM 258 NH1 ARG A 41 32.026 41.539 -0.295 0.53 40.09 N
+ATOM 259 NH2 ARG A 41 31.586 40.709 1.789 0.53 34.08 N
+ATOM 260 N TRP A 42 27.883 34.717 -0.379 1.00 23.26 N
+ATOM 261 CA TRP A 42 27.669 33.874 0.778 1.00 19.92 C
+ATOM 262 C TRP A 42 28.992 33.210 1.175 1.00 21.53 C
+ATOM 263 O TRP A 42 29.974 33.149 0.402 1.00 23.52 O
+ATOM 264 CB TRP A 42 26.598 32.822 0.471 1.00 19.58 C
+ATOM 265 CG TRP A 42 26.997 31.973 -0.699 1.00 22.15 C
+ATOM 266 CD1 TRP A 42 26.736 32.207 -2.003 1.00 24.36 C
+ATOM 267 CD2 TRP A 42 27.739 30.757 -0.636 1.00 22.06 C
+ATOM 268 NE1 TRP A 42 27.268 31.193 -2.780 1.00 25.63 N
+ATOM 269 CE2 TRP A 42 27.894 30.292 -1.961 1.00 24.42 C
+ATOM 270 CE3 TRP A 42 28.283 30.025 0.418 1.00 22.55 C
+ATOM 271 CZ2 TRP A 42 28.576 29.118 -2.277 1.00 24.81 C
+ATOM 272 CZ3 TRP A 42 28.956 28.861 0.103 1.00 24.21 C
+ATOM 273 CH2 TRP A 42 29.095 28.423 -1.222 1.00 25.03 C
+ATOM 274 N LYS A 43 28.969 32.700 2.408 1.00 19.60 N
+ATOM 275 CA LYS A 43 30.119 31.911 2.846 1.00 19.78 C
+ATOM 276 C LYS A 43 29.676 30.651 3.573 1.00 17.57 C
+ATOM 277 O LYS A 43 28.597 30.611 4.124 1.00 18.74 O
+ATOM 278 CB LYS A 43 30.998 32.764 3.732 1.00 23.10 C
+ATOM 279 CG LYS A 43 30.335 33.386 4.926 1.00 23.32 C
+ATOM 280 CD LYS A 43 31.352 34.295 5.616 1.00 25.51 C
+ATOM 281 CE LYS A 43 30.553 35.270 6.498 1.00 27.58 C
+ATOM 282 NZ LYS A 43 31.502 36.230 7.099 1.00 34.45 N
+ATOM 283 N PRO A 44 30.465 29.589 3.596 1.00 18.09 N
+ATOM 284 CA PRO A 44 30.036 28.387 4.302 1.00 16.33 C
+ATOM 285 C PRO A 44 30.134 28.523 5.811 1.00 15.66 C
+ATOM 286 O PRO A 44 30.918 29.276 6.378 1.00 16.43 O
+ATOM 287 CB PRO A 44 30.996 27.330 3.758 1.00 17.31 C
+ATOM 288 CG PRO A 44 32.236 28.096 3.461 1.00 19.25 C
+ATOM 289 CD PRO A 44 31.753 29.423 2.875 1.00 19.01 C
+ATOM 290 N LYS A 45 29.275 27.729 6.466 1.00 14.58 N
+ATOM 291 CA LYS A 45 29.105 27.709 7.915 1.00 14.38 C
+ATOM 292 C LYS A 45 28.639 26.354 8.407 1.00 14.07 C
+ATOM 293 O LYS A 45 27.852 25.699 7.720 1.00 15.91 O
+ATOM 294 CB LYS A 45 28.101 28.791 8.336 1.00 16.25 C
+ATOM 295 CG LYS A 45 28.034 29.177 9.802 1.00 16.99 C
+ATOM 296 CD LYS A 45 26.986 30.266 9.978 1.00 19.46 C
+ATOM 297 CE LYS A 45 26.870 30.746 11.421 1.00 19.35 C
+ATOM 298 NZ LYS A 45 27.946 31.699 11.765 1.00 27.97 N
+ATOM 299 N MET A 46 29.107 25.969 9.601 1.00 13.35 N
+ATOM 300 CA MET A 46 28.545 24.776 10.247 1.00 14.54 C
+ATOM 301 C MET A 46 27.704 25.212 11.442 1.00 14.45 C
+ATOM 302 O MET A 46 28.227 26.035 12.196 1.00 20.13 O
+ATOM 303 CB MET A 46 29.561 23.745 10.729 0.36 15.28 C
+ATOM 304 CG MET A 46 29.189 22.385 10.129 0.36 17.25 C
+ATOM 305 SD MET A 46 29.594 22.365 8.353 0.36 17.60 S
+ATOM 306 CE MET A 46 31.252 21.701 8.505 0.36 32.65 C
+ATOM 307 N ILE A 47 26.505 24.658 11.515 1.00 14.20 N
+ATOM 308 CA ILE A 47 25.655 24.991 12.675 1.00 12.04 C
+ATOM 309 C ILE A 47 25.232 23.697 13.342 1.00 13.06 C
+ATOM 310 O ILE A 47 25.146 22.665 12.665 1.00 14.11 O
+ATOM 311 CB ILE A 47 24.449 25.851 12.237 1.00 12.47 C
+ATOM 312 CG1 ILE A 47 23.506 25.095 11.295 1.00 14.32 C
+ATOM 313 CG2 ILE A 47 24.916 27.191 11.623 1.00 14.87 C
+ATOM 314 CD1 ILE A 47 22.240 25.848 10.836 1.00 13.73 C
+ATOM 315 N GLY A 48 24.997 23.785 14.646 1.00 12.66 N
+ATOM 316 CA GLY A 48 24.586 22.630 15.394 1.00 13.94 C
+ATOM 317 C GLY A 48 23.140 22.693 15.790 1.00 14.58 C
+ATOM 318 O GLY A 48 22.498 23.736 15.795 1.00 18.98 O
+ATOM 319 N GLY A 49 22.672 21.492 16.100 1.00 16.81 N
+ATOM 320 CA GLY A 49 21.296 21.295 16.537 1.00 18.90 C
+ATOM 321 C GLY A 49 21.191 19.988 17.324 1.00 18.92 C
+ATOM 322 O GLY A 49 22.231 19.400 17.681 1.00 17.68 O
+ATOM 323 N ILE A 50 19.992 19.529 17.630 1.00 18.76 N
+ATOM 324 CA ILE A 50 19.862 18.268 18.386 1.00 18.63 C
+ATOM 325 C ILE A 50 20.635 17.085 17.883 0.48 17.06 C
+ATOM 326 O ILE A 50 21.141 16.374 18.762 0.48 15.84 O
+ATOM 327 CB ILE A 50 18.387 17.911 18.573 1.00 25.72 C
+ATOM 328 CG1 ILE A 50 17.714 18.562 19.770 1.00 31.91 C
+ATOM 329 CG2 ILE A 50 18.212 16.386 18.666 1.00 28.59 C
+ATOM 330 CD1 ILE A 50 17.293 17.692 20.923 1.00 34.81 C
+ATOM 331 N GLY A 51 20.715 16.846 16.582 0.48 14.98 N
+ATOM 332 CA GLY A 51 21.345 15.607 16.106 0.48 16.12 C
+ATOM 333 C GLY A 51 22.743 15.850 15.621 1.00 15.50 C
+ATOM 334 O GLY A 51 23.320 14.983 14.953 1.00 21.10 O
+ATOM 335 N GLY A 52 23.332 16.996 15.900 1.00 15.09 N
+ATOM 336 CA GLY A 52 24.681 17.251 15.366 1.00 15.81 C
+ATOM 337 C GLY A 52 24.694 18.487 14.490 1.00 14.16 C
+ATOM 338 O GLY A 52 23.894 19.411 14.625 1.00 16.96 O
+ATOM 339 N PHE A 53 25.611 18.497 13.538 1.00 14.13 N
+ATOM 340 CA PHE A 53 25.868 19.681 12.711 1.00 13.95 C
+ATOM 341 C PHE A 53 25.464 19.488 11.262 1.00 14.70 C
+ATOM 342 O PHE A 53 25.452 18.348 10.748 1.00 17.73 O
+ATOM 343 CB PHE A 53 27.378 20.022 12.748 1.00 13.15 C
+ATOM 344 CG PHE A 53 27.834 20.616 14.075 1.00 14.58 C
+ATOM 345 CD1 PHE A 53 28.123 19.791 15.160 1.00 17.99 C
+ATOM 346 CD2 PHE A 53 27.966 21.985 14.196 1.00 16.12 C
+ATOM 347 CE1 PHE A 53 28.526 20.387 16.354 1.00 20.95 C
+ATOM 348 CE2 PHE A 53 28.356 22.593 15.388 1.00 19.18 C
+ATOM 349 CZ PHE A 53 28.637 21.767 16.473 1.00 21.00 C
+ATOM 350 N ILE A 54 25.134 20.605 10.647 1.00 13.42 N
+ATOM 351 CA ILE A 54 24.904 20.615 9.207 1.00 13.88 C
+ATOM 352 C ILE A 54 25.691 21.787 8.629 1.00 13.49 C
+ATOM 353 O ILE A 54 26.015 22.766 9.284 1.00 14.65 O
+ATOM 354 CB ILE A 54 23.412 20.744 8.777 1.00 14.05 C
+ATOM 355 CG1 ILE A 54 22.791 22.084 9.180 1.00 15.72 C
+ATOM 356 CG2 ILE A 54 22.583 19.544 9.228 1.00 16.58 C
+ATOM 357 CD1 ILE A 54 21.402 22.343 8.642 1.00 16.56 C
+ATOM 358 N LYS A 55 26.021 21.686 7.354 1.00 13.37 N
+ATOM 359 CA LYS A 55 26.685 22.730 6.625 1.00 14.10 C
+ATOM 360 C LYS A 55 25.664 23.573 5.890 1.00 13.63 C
+ATOM 361 O LYS A 55 24.779 23.047 5.232 1.00 17.39 O
+ATOM 362 CB LYS A 55 27.677 22.083 5.626 1.00 15.75 C
+ATOM 363 CG LYS A 55 28.468 23.184 4.890 1.00 19.61 C
+ATOM 364 CD LYS A 55 29.559 22.510 4.047 1.00 23.25 C
+ATOM 365 CE LYS A 55 30.205 23.569 3.157 1.00 29.03 C
+ATOM 366 NZ LYS A 55 30.925 22.930 2.021 1.00 36.23 N
+ATOM 367 N VAL A 56 25.800 24.881 6.032 1.00 14.72 N
+ATOM 368 CA VAL A 56 24.876 25.814 5.390 1.00 14.13 C
+ATOM 369 C VAL A 56 25.625 26.911 4.638 1.00 14.92 C
+ATOM 370 O VAL A 56 26.843 27.069 4.816 1.00 15.57 O
+ATOM 371 CB VAL A 56 23.947 26.471 6.424 1.00 14.66 C
+ATOM 372 CG1 VAL A 56 23.103 25.423 7.145 1.00 17.07 C
+ATOM 373 CG2 VAL A 56 24.780 27.295 7.406 1.00 16.28 C
+ATOM 374 N ARG A 57 24.869 27.663 3.830 1.00 13.24 N
+ATOM 375 CA ARG A 57 25.399 28.858 3.194 1.00 13.78 C
+ATOM 376 C ARG A 57 24.890 30.084 3.949 1.00 13.40 C
+ATOM 377 O ARG A 57 23.676 30.186 4.161 1.00 14.61 O
+ATOM 378 CB ARG A 57 25.003 28.938 1.727 1.00 14.60 C
+ATOM 379 CG ARG A 57 25.498 27.796 0.857 1.00 17.67 C
+ATOM 380 CD ARG A 57 25.237 28.063 -0.613 1.00 21.50 C
+ATOM 381 NE ARG A 57 23.925 28.489 -1.020 1.00 22.35 N
+ATOM 382 CZ ARG A 57 22.747 27.966 -1.258 1.00 25.09 C
+ATOM 383 NH1 ARG A 57 22.579 26.654 -1.115 1.00 27.83 N
+ATOM 384 NH2 ARG A 57 21.712 28.733 -1.645 1.00 28.15 N
+ATOM 385 N GLN A 58 25.828 30.961 4.346 1.00 13.86 N
+ATOM 386 CA GLN A 58 25.438 32.169 5.066 1.00 13.92 C
+ATOM 387 C GLN A 58 25.343 33.397 4.153 1.00 13.12 C
+ATOM 388 O GLN A 58 26.359 33.776 3.554 1.00 15.90 O
+ATOM 389 CB GLN A 58 26.487 32.450 6.137 1.00 14.27 C
+ATOM 390 CG GLN A 58 26.188 33.707 6.902 1.00 15.10 C
+ATOM 391 CD GLN A 58 27.235 33.961 7.973 1.00 18.51 C
+ATOM 392 OE1 GLN A 58 27.891 33.029 8.461 1.00 21.81 O
+ATOM 393 NE2 GLN A 58 27.369 35.234 8.315 1.00 23.03 N
+ATOM 394 N TYR A 59 24.135 33.958 4.073 1.00 12.88 N
+ATOM 395 CA TYR A 59 23.866 35.180 3.310 1.00 13.71 C
+ATOM 396 C TYR A 59 23.574 36.312 4.281 1.00 14.54 C
+ATOM 397 O TYR A 59 22.740 36.171 5.183 1.00 15.58 O
+ATOM 398 CB TYR A 59 22.672 34.999 2.383 1.00 15.47 C
+ATOM 399 CG TYR A 59 22.799 33.967 1.302 1.00 16.03 C
+ATOM 400 CD1 TYR A 59 22.498 32.621 1.564 1.00 15.74 C
+ATOM 401 CD2 TYR A 59 23.223 34.351 0.048 1.00 16.40 C
+ATOM 402 CE1 TYR A 59 22.637 31.695 0.529 1.00 17.82 C
+ATOM 403 CE2 TYR A 59 23.350 33.426 -0.975 1.00 17.90 C
+ATOM 404 CZ TYR A 59 23.056 32.095 -0.735 1.00 17.92 C
+ATOM 405 OH TYR A 59 23.167 31.162 -1.734 1.00 22.43 O
+ATOM 406 N ASP A 60 24.274 37.420 4.106 1.00 16.54 N
+ATOM 407 CA ASP A 60 24.079 38.554 5.027 1.00 17.60 C
+ATOM 408 C ASP A 60 23.165 39.592 4.365 1.00 19.17 C
+ATOM 409 O ASP A 60 22.955 39.641 3.140 1.00 20.05 O
+ATOM 410 CB ASP A 60 25.435 39.080 5.447 1.00 19.30 C
+ATOM 411 CG ASP A 60 26.304 38.089 6.198 1.00 22.19 C
+ATOM 412 OD1 ASP A 60 25.790 37.308 7.020 1.00 21.72 O
+ATOM 413 OD2 ASP A 60 27.550 38.040 5.993 1.00 27.48 O
+ATOM 414 N GLN A 61 22.563 40.425 5.208 1.00 19.37 N
+ATOM 415 CA GLN A 61 21.722 41.557 4.844 1.00 20.55 C
+ATOM 416 C GLN A 61 20.626 41.135 3.856 1.00 19.43 C
+ATOM 417 O GLN A 61 20.482 41.657 2.746 1.00 24.73 O
+ATOM 418 CB GLN A 61 22.502 42.756 4.276 1.00 27.21 C
+ATOM 419 CG GLN A 61 23.330 43.510 5.321 1.00 35.10 C
+ATOM 420 CD GLN A 61 24.404 44.376 4.700 1.00 40.63 C
+ATOM 421 OE1 GLN A 61 24.194 45.497 4.204 1.00 49.12 O
+ATOM 422 NE2 GLN A 61 25.607 43.813 4.731 1.00 48.88 N
+ATOM 423 N ILE A 62 19.837 40.169 4.345 1.00 17.29 N
+ATOM 424 CA ILE A 62 18.699 39.681 3.579 1.00 16.87 C
+ATOM 425 C ILE A 62 17.428 40.218 4.221 1.00 17.43 C
+ATOM 426 O ILE A 62 17.203 40.146 5.440 1.00 18.08 O
+ATOM 427 CB ILE A 62 18.670 38.147 3.562 1.00 16.30 C
+ATOM 428 CG1 ILE A 62 19.962 37.574 2.955 1.00 16.96 C
+ATOM 429 CG2 ILE A 62 17.454 37.600 2.864 1.00 18.21 C
+ATOM 430 CD1 ILE A 62 20.120 38.000 1.499 1.00 18.51 C
+ATOM 431 N ILE A 63 16.585 40.804 3.396 1.00 19.78 N
+ATOM 432 CA ILE A 63 15.334 41.351 3.879 1.00 20.74 C
+ATOM 433 C ILE A 63 14.292 40.249 3.931 1.00 20.33 C
+ATOM 434 O ILE A 63 14.174 39.431 3.034 1.00 23.52 O
+ATOM 435 CB ILE A 63 14.842 42.517 2.984 1.00 24.87 C
+ATOM 436 CG1 ILE A 63 15.794 43.721 2.999 1.00 27.57 C
+ATOM 437 CG2 ILE A 63 13.444 42.892 3.399 1.00 31.46 C
+ATOM 438 CD1 ILE A 63 15.809 44.523 1.710 1.00 35.96 C
+ATOM 439 N ILE A 64 13.516 40.208 4.989 1.00 21.17 N
+ATOM 440 CA ILE A 64 12.490 39.186 5.128 1.00 21.98 C
+ATOM 441 C ILE A 64 11.244 39.859 5.683 1.00 22.71 C
+ATOM 442 O ILE A 64 11.368 40.886 6.383 1.00 26.97 O
+ATOM 443 CB ILE A 64 12.949 38.073 6.079 0.52 23.95 C
+ATOM 444 CG1 ILE A 64 14.041 37.148 5.511 0.52 23.37 C
+ATOM 445 CG2 ILE A 64 11.803 37.203 6.597 0.52 25.63 C
+ATOM 446 CD1 ILE A 64 14.003 35.789 6.193 0.52 22.99 C
+ATOM 447 N GLU A 65 10.077 39.309 5.378 1.00 21.96 N
+ATOM 448 CA GLU A 65 8.896 39.789 6.097 1.00 23.76 C
+ATOM 449 C GLU A 65 8.290 38.663 6.913 1.00 23.02 C
+ATOM 450 O GLU A 65 7.985 37.612 6.350 1.00 27.90 O
+ATOM 451 CB GLU A 65 7.849 40.324 5.111 1.00 27.91 C
+ATOM 452 CG GLU A 65 6.812 41.098 5.945 1.00 33.85 C
+ATOM 453 CD GLU A 65 5.506 41.005 5.198 1.00 36.89 C
+ATOM 454 OE1 GLU A 65 4.626 40.283 5.715 1.00 49.53 O
+ATOM 455 OE2 GLU A 65 5.466 41.677 4.142 1.00 47.46 O
+ATOM 456 N ILE A 66 8.144 38.887 8.230 1.00 21.11 N
+ATOM 457 CA ILE A 66 7.715 37.776 9.086 1.00 20.23 C
+ATOM 458 C ILE A 66 6.331 38.134 9.588 1.00 21.86 C
+ATOM 459 O ILE A 66 6.286 39.151 10.288 1.00 24.36 O
+ATOM 460 CB ILE A 66 8.710 37.563 10.236 1.00 23.30 C
+ATOM 461 CG1 ILE A 66 10.121 37.263 9.717 1.00 23.24 C
+ATOM 462 CG2 ILE A 66 8.265 36.500 11.218 1.00 24.96 C
+ATOM 463 CD1 ILE A 66 11.250 37.587 10.681 1.00 22.18 C
+ATOM 464 N ALA A 67 5.342 37.329 9.180 1.00 21.32 N
+ATOM 465 CA ALA A 67 3.963 37.607 9.589 1.00 23.98 C
+ATOM 466 C ALA A 67 3.647 39.082 9.463 1.00 25.03 C
+ATOM 467 O ALA A 67 3.106 39.690 10.376 1.00 26.10 O
+ATOM 468 CB ALA A 67 3.733 37.146 11.024 1.00 25.77 C
+ATOM 469 N GLY A 68 4.030 39.724 8.356 1.00 26.87 N
+ATOM 470 CA GLY A 68 3.661 41.136 8.230 1.00 28.28 C
+ATOM 471 C GLY A 68 4.742 42.117 8.586 1.00 28.35 C
+ATOM 472 O GLY A 68 4.659 43.296 8.242 1.00 34.84 O
+ATOM 473 N HIS A 69 5.770 41.675 9.279 1.00 28.13 N
+ATOM 474 CA HIS A 69 6.757 42.552 9.898 1.00 28.46 C
+ATOM 475 C HIS A 69 8.095 42.539 9.189 1.00 28.17 C
+ATOM 476 O HIS A 69 8.747 41.489 9.163 1.00 27.75 O
+ATOM 477 CB HIS A 69 6.967 42.067 11.344 1.00 29.67 C
+ATOM 478 CG HIS A 69 5.821 42.321 12.270 1.00 32.45 C
+ATOM 479 ND1 HIS A 69 4.612 41.667 12.250 1.00 33.76 N
+ATOM 480 CD2 HIS A 69 5.728 43.197 13.299 1.00 32.33 C
+ATOM 481 CE1 HIS A 69 3.806 42.120 13.207 1.00 33.72 C
+ATOM 482 NE2 HIS A 69 4.460 43.062 13.871 1.00 32.75 N
+ATOM 483 N LYS A 70 8.567 43.641 8.623 1.00 28.53 N
+ATOM 484 CA LYS A 70 9.834 43.676 7.898 1.00 28.54 C
+ATOM 485 C LYS A 70 11.046 43.632 8.820 1.00 27.30 C
+ATOM 486 O LYS A 70 11.110 44.208 9.914 1.00 29.59 O
+ATOM 487 CB LYS A 70 9.862 44.951 7.041 0.65 30.52 C
+ATOM 488 CG LYS A 70 11.173 45.702 7.034 0.65 31.68 C
+ATOM 489 CD LYS A 70 10.993 47.206 6.818 0.65 33.35 C
+ATOM 490 CE LYS A 70 12.038 47.910 7.687 0.65 34.79 C
+ATOM 491 NZ LYS A 70 13.023 46.889 8.172 0.65 32.70 N
+ATOM 492 N ALA A 71 12.070 42.917 8.340 1.00 24.38 N
+ATOM 493 CA ALA A 71 13.332 42.983 9.091 1.00 21.62 C
+ATOM 494 C ALA A 71 14.459 42.683 8.105 1.00 20.51 C
+ATOM 495 O ALA A 71 14.147 42.349 6.964 1.00 25.79 O
+ATOM 496 CB ALA A 71 13.330 42.046 10.273 1.00 25.06 C
+ATOM 497 N ILE A 72 15.689 42.845 8.569 1.00 17.40 N
+ATOM 498 CA ILE A 72 16.862 42.534 7.754 1.00 17.51 C
+ATOM 499 C ILE A 72 17.872 41.777 8.617 1.00 16.22 C
+ATOM 500 O ILE A 72 18.051 42.123 9.790 1.00 16.88 O
+ATOM 501 CB ILE A 72 17.528 43.774 7.163 1.00 18.08 C
+ATOM 502 CG1 ILE A 72 18.735 43.468 6.259 1.00 21.32 C
+ATOM 503 CG2 ILE A 72 18.000 44.757 8.234 1.00 22.75 C
+ATOM 504 CD1 ILE A 72 18.948 44.524 5.170 1.00 24.02 C
+ATOM 505 N GLY A 73 18.522 40.753 8.047 1.00 15.35 N
+ATOM 506 CA GLY A 73 19.551 40.111 8.879 1.00 17.24 C
+ATOM 507 C GLY A 73 20.150 38.982 8.063 1.00 16.12 C
+ATOM 508 O GLY A 73 19.913 38.879 6.864 1.00 16.10 O
+ATOM 509 N THR A 74 20.948 38.168 8.733 1.00 14.95 N
+ATOM 510 CA THR A 74 21.601 37.040 8.082 1.00 14.85 C
+ATOM 511 C THR A 74 20.615 35.879 7.961 1.00 14.25 C
+ATOM 512 O THR A 74 19.831 35.647 8.899 1.00 15.18 O
+ATOM 513 CB THR A 74 22.808 36.579 8.920 1.00 14.46 C
+ATOM 514 OG1 THR A 74 23.768 37.652 8.934 1.00 17.51 O
+ATOM 515 CG2 THR A 74 23.464 35.327 8.357 1.00 16.50 C
+ATOM 516 N VAL A 75 20.657 35.174 6.835 1.00 13.86 N
+ATOM 517 CA VAL A 75 19.835 33.993 6.627 1.00 12.61 C
+ATOM 518 C VAL A 75 20.742 32.846 6.200 1.00 11.64 C
+ATOM 519 O VAL A 75 21.596 33.042 5.316 1.00 14.16 O
+ATOM 520 CB VAL A 75 18.736 34.227 5.581 1.00 14.33 C
+ATOM 521 CG1 VAL A 75 17.983 32.943 5.222 1.00 16.22 C
+ATOM 522 CG2 VAL A 75 17.759 35.270 6.151 1.00 17.91 C
+ATOM 523 N LEU A 76 20.558 31.718 6.846 1.00 11.95 N
+ATOM 524 CA LEU A 76 21.356 30.521 6.537 1.00 11.34 C
+ATOM 525 C LEU A 76 20.514 29.601 5.685 1.00 12.93 C
+ATOM 526 O LEU A 76 19.335 29.429 6.034 1.00 15.32 O
+ATOM 527 CB LEU A 76 21.788 29.803 7.830 1.00 11.04 C
+ATOM 528 CG LEU A 76 22.486 30.742 8.840 1.00 10.93 C
+ATOM 529 CD1 LEU A 76 22.896 29.930 10.076 1.00 12.00 C
+ATOM 530 CD2 LEU A 76 23.695 31.442 8.243 1.00 12.56 C
+ATOM 531 N VAL A 77 21.052 29.056 4.609 1.00 13.06 N
+ATOM 532 CA VAL A 77 20.335 28.176 3.711 1.00 12.63 C
+ATOM 533 C VAL A 77 21.014 26.808 3.665 1.00 12.66 C
+ATOM 534 O VAL A 77 22.225 26.733 3.425 1.00 15.45 O
+ATOM 535 CB VAL A 77 20.287 28.757 2.278 1.00 13.07 C
+ATOM 536 CG1 VAL A 77 19.495 27.818 1.376 1.00 13.34 C
+ATOM 537 CG2 VAL A 77 19.681 30.163 2.315 1.00 16.73 C
+ATOM 538 N GLY A 78 20.235 25.739 3.873 1.00 14.47 N
+ATOM 539 CA GLY A 78 20.832 24.398 3.893 1.00 15.47 C
+ATOM 540 C GLY A 78 19.781 23.360 4.295 1.00 16.55 C
+ATOM 541 O GLY A 78 18.563 23.629 4.335 1.00 16.61 O
+ATOM 542 N PRO A 79 20.264 22.146 4.537 1.00 15.89 N
+ATOM 543 CA PRO A 79 19.355 20.985 4.710 1.00 17.38 C
+ATOM 544 C PRO A 79 18.761 20.906 6.099 1.00 17.41 C
+ATOM 545 O PRO A 79 18.930 19.907 6.813 1.00 22.20 O
+ATOM 546 CB PRO A 79 20.294 19.794 4.448 1.00 18.87 C
+ATOM 547 CG PRO A 79 21.651 20.287 4.854 1.00 18.38 C
+ATOM 548 CD PRO A 79 21.678 21.771 4.507 1.00 17.12 C
+ATOM 549 N THR A 80 18.057 21.957 6.501 1.00 17.21 N
+ATOM 550 CA THR A 80 17.293 21.934 7.741 1.00 16.41 C
+ATOM 551 C THR A 80 15.968 21.182 7.570 1.00 15.38 C
+ATOM 552 O THR A 80 15.314 21.332 6.549 1.00 17.33 O
+ATOM 553 CB THR A 80 17.017 23.373 8.210 1.00 15.23 C
+ATOM 554 OG1 THR A 80 16.193 23.313 9.391 1.00 15.47 O
+ATOM 555 CG2 THR A 80 16.284 24.251 7.192 1.00 15.10 C
+ATOM 556 N PRO A 81 15.540 20.380 8.533 1.00 16.69 N
+ATOM 557 CA PRO A 81 14.244 19.740 8.433 1.00 17.49 C
+ATOM 558 C PRO A 81 13.040 20.662 8.627 1.00 17.88 C
+ATOM 559 O PRO A 81 11.901 20.217 8.351 1.00 22.32 O
+ATOM 560 CB PRO A 81 14.237 18.705 9.582 1.00 19.74 C
+ATOM 561 CG PRO A 81 15.170 19.322 10.551 1.00 21.98 C
+ATOM 562 CD PRO A 81 16.268 19.992 9.770 1.00 20.48 C
+ATOM 563 N ALA A 82 13.229 21.874 9.105 1.00 18.75 N
+ATOM 564 CA ALA A 82 12.218 22.876 9.255 1.00 18.74 C
+ATOM 565 C ALA A 82 12.796 24.266 8.977 1.00 15.91 C
+ATOM 566 O ALA A 82 13.862 24.627 9.444 1.00 18.37 O
+ATOM 567 CB ALA A 82 11.656 22.862 10.674 1.00 26.90 C
+ATOM 568 N ASN A 83 12.082 25.104 8.227 1.00 14.65 N
+ATOM 569 CA ASN A 83 12.408 26.530 8.169 1.00 13.52 C
+ATOM 570 C ASN A 83 12.218 27.146 9.545 1.00 12.84 C
+ATOM 571 O ASN A 83 11.129 26.929 10.128 1.00 14.08 O
+ATOM 572 CB ASN A 83 11.462 27.214 7.178 1.00 13.52 C
+ATOM 573 CG ASN A 83 11.582 26.694 5.759 1.00 13.83 C
+ATOM 574 OD1 ASN A 83 12.689 26.263 5.410 1.00 16.38 O
+ATOM 575 ND2 ASN A 83 10.475 26.781 5.028 1.00 14.65 N
+ATOM 576 N ILE A 84 13.230 27.883 10.022 1.00 11.81 N
+ATOM 577 CA ILE A 84 13.091 28.430 11.366 1.00 11.69 C
+ATOM 578 C ILE A 84 13.481 29.911 11.304 1.00 12.15 C
+ATOM 579 O ILE A 84 14.441 30.279 10.617 1.00 14.45 O
+ATOM 580 CB ILE A 84 13.945 27.716 12.418 1.00 14.75 C
+ATOM 581 CG1 ILE A 84 15.418 27.767 12.089 1.00 17.91 C
+ATOM 582 CG2 ILE A 84 13.460 26.270 12.644 1.00 19.10 C
+ATOM 583 CD1 ILE A 84 16.306 26.955 13.011 1.00 19.51 C
+ATOM 584 N ILE A 85 12.746 30.717 12.054 1.00 11.84 N
+ATOM 585 CA ILE A 85 13.098 32.106 12.338 1.00 11.88 C
+ATOM 586 C ILE A 85 13.732 32.145 13.726 1.00 9.91 C
+ATOM 587 O ILE A 85 13.050 31.836 14.726 1.00 12.65 O
+ATOM 588 CB ILE A 85 11.872 33.013 12.294 1.00 12.54 C
+ATOM 589 CG1 ILE A 85 11.141 32.957 10.961 1.00 14.71 C
+ATOM 590 CG2 ILE A 85 12.266 34.449 12.605 1.00 15.27 C
+ATOM 591 CD1 ILE A 85 12.043 33.058 9.748 1.00 17.71 C
+ATOM 592 N GLY A 86 15.025 32.426 13.770 1.00 10.76 N
+ATOM 593 CA GLY A 86 15.729 32.394 15.060 1.00 11.07 C
+ATOM 594 C GLY A 86 15.867 33.785 15.642 1.00 10.34 C
+ATOM 595 O GLY A 86 15.333 34.770 15.130 1.00 11.85 O
+ATOM 596 N ARG A 87 16.644 33.882 16.723 1.00 10.36 N
+ATOM 597 CA ARG A 87 16.626 35.112 17.508 1.00 10.28 C
+ATOM 598 C ARG A 87 17.165 36.300 16.729 1.00 11.41 C
+ATOM 599 O ARG A 87 16.793 37.438 17.020 1.00 12.52 O
+ATOM 600 CB ARG A 87 17.462 34.930 18.789 1.00 10.90 C
+ATOM 601 CG ARG A 87 16.802 33.971 19.771 1.00 11.33 C
+ATOM 602 CD ARG A 87 17.572 33.915 21.097 1.00 11.82 C
+ATOM 603 NE ARG A 87 18.957 33.451 20.867 1.00 11.97 N
+ATOM 604 CZ ARG A 87 20.053 34.184 20.803 1.00 11.90 C
+ATOM 605 NH1 ARG A 87 20.056 35.535 20.976 1.00 13.99 N
+ATOM 606 NH2 ARG A 87 21.204 33.580 20.557 1.00 14.71 N
+ATOM 607 N ASN A 88 18.073 36.073 15.765 1.00 11.94 N
+ATOM 608 CA ASN A 88 18.634 37.229 15.050 1.00 12.67 C
+ATOM 609 C ASN A 88 17.563 38.029 14.329 1.00 12.79 C
+ATOM 610 O ASN A 88 17.735 39.224 14.105 1.00 14.27 O
+ATOM 611 CB ASN A 88 19.700 36.734 14.081 1.00 12.37 C
+ATOM 612 CG ASN A 88 19.118 36.032 12.860 1.00 12.81 C
+ATOM 613 OD1 ASN A 88 18.357 35.079 12.958 1.00 14.74 O
+ATOM 614 ND2 ASN A 88 19.518 36.543 11.708 1.00 15.30 N
+ATOM 615 N LEU A 89 16.436 37.400 13.970 1.00 12.31 N
+ATOM 616 CA LEU A 89 15.351 38.160 13.348 1.00 12.39 C
+ATOM 617 C LEU A 89 14.179 38.329 14.284 1.00 12.59 C
+ATOM 618 O LEU A 89 13.423 39.299 14.179 1.00 13.54 O
+ATOM 619 CB LEU A 89 14.896 37.514 12.034 1.00 13.87 C
+ATOM 620 CG LEU A 89 15.991 37.625 10.944 1.00 16.29 C
+ATOM 621 CD1 LEU A 89 15.607 36.769 9.755 1.00 21.23 C
+ATOM 622 CD2 LEU A 89 16.218 39.072 10.540 1.00 21.88 C
+ATOM 623 N LEU A 90 13.987 37.414 15.239 1.00 12.66 N
+ATOM 624 CA LEU A 90 12.907 37.610 16.210 1.00 12.13 C
+ATOM 625 C LEU A 90 13.107 38.897 16.986 1.00 13.14 C
+ATOM 626 O LEU A 90 12.136 39.589 17.330 1.00 13.75 O
+ATOM 627 CB LEU A 90 12.799 36.462 17.227 1.00 12.72 C
+ATOM 628 CG LEU A 90 12.402 35.103 16.616 1.00 12.92 C
+ATOM 629 CD1 LEU A 90 12.649 33.987 17.613 1.00 15.34 C
+ATOM 630 CD2 LEU A 90 10.939 35.032 16.152 1.00 15.95 C
+ATOM 631 N THR A 91 14.346 39.263 17.300 1.00 13.48 N
+ATOM 632 CA THR A 91 14.491 40.545 18.020 1.00 12.35 C
+ATOM 633 C THR A 91 13.961 41.732 17.226 1.00 12.55 C
+ATOM 634 O THR A 91 13.424 42.697 17.786 1.00 13.82 O
+ATOM 635 CB THR A 91 15.976 40.776 18.344 1.00 12.93 C
+ATOM 636 OG1 THR A 91 16.686 40.796 17.071 1.00 13.73 O
+ATOM 637 CG2 THR A 91 16.545 39.728 19.282 1.00 13.05 C
+ATOM 638 N GLN A 92 14.178 41.673 15.898 1.00 12.86 N
+ATOM 639 CA GLN A 92 13.911 42.822 15.038 1.00 14.04 C
+ATOM 640 C GLN A 92 12.413 43.069 14.881 1.00 14.73 C
+ATOM 641 O GLN A 92 12.027 44.181 14.597 1.00 16.92 O
+ATOM 642 CB GLN A 92 14.508 42.610 13.638 1.00 13.41 C
+ATOM 643 CG GLN A 92 16.036 42.438 13.683 1.00 13.22 C
+ATOM 644 CD GLN A 92 16.749 43.649 14.258 1.00 13.40 C
+ATOM 645 OE1 GLN A 92 16.934 44.656 13.557 1.00 14.72 O
+ATOM 646 NE2 GLN A 92 17.186 43.590 15.528 1.00 14.43 N
+ATOM 647 N ILE A 93 11.628 42.000 15.058 1.00 15.45 N
+ATOM 648 CA ILE A 93 10.177 42.208 15.018 1.00 15.42 C
+ATOM 649 C ILE A 93 9.592 42.410 16.402 1.00 15.65 C
+ATOM 650 O ILE A 93 8.369 42.521 16.563 1.00 19.24 O
+ATOM 651 CB ILE A 93 9.514 41.029 14.280 1.00 17.08 C
+ATOM 652 CG1 ILE A 93 9.490 39.734 15.093 1.00 17.77 C
+ATOM 653 CG2 ILE A 93 10.171 40.858 12.909 1.00 19.61 C
+ATOM 654 CD1 ILE A 93 8.735 38.626 14.389 1.00 19.09 C
+ATOM 655 N GLY A 94 10.457 42.523 17.413 1.00 15.46 N
+ATOM 656 CA GLY A 94 10.023 42.829 18.758 1.00 15.87 C
+ATOM 657 C GLY A 94 9.461 41.633 19.501 1.00 15.34 C
+ATOM 658 O GLY A 94 8.688 41.841 20.449 1.00 20.45 O
+ATOM 659 N ALA A 95 9.798 40.394 19.095 1.00 15.26 N
+ATOM 660 CA ALA A 95 9.204 39.238 19.759 1.00 14.05 C
+ATOM 661 C ALA A 95 9.764 39.002 21.152 1.00 14.77 C
+ATOM 662 O ALA A 95 10.969 39.083 21.326 1.00 15.72 O
+ATOM 663 CB ALA A 95 9.421 37.936 18.962 1.00 15.61 C
+ATOM 664 N THR A 96 8.896 38.662 22.096 1.00 14.04 N
+ATOM 665 CA THR A 96 9.273 38.340 23.456 1.00 15.14 C
+ATOM 666 C THR A 96 8.507 37.092 23.901 1.00 14.51 C
+ATOM 667 O THR A 96 7.431 36.743 23.411 1.00 14.06 O
+ATOM 668 CB THR A 96 8.976 39.436 24.496 1.00 18.10 C
+ATOM 669 OG1 THR A 96 7.584 39.781 24.466 1.00 20.46 O
+ATOM 670 CG2 THR A 96 9.703 40.727 24.158 1.00 19.86 C
+ATOM 671 N LEU A 97 9.129 36.413 24.854 1.00 15.73 N
+ATOM 672 CA LEU A 97 8.485 35.316 25.543 1.00 15.66 C
+ATOM 673 C LEU A 97 7.864 35.850 26.831 1.00 16.03 C
+ATOM 674 O LEU A 97 8.559 36.570 27.565 1.00 21.43 O
+ATOM 675 CB LEU A 97 9.486 34.218 25.903 1.00 19.80 C
+ATOM 676 CG LEU A 97 9.525 32.945 25.112 1.00 25.29 C
+ATOM 677 CD1 LEU A 97 10.451 31.950 25.824 1.00 31.96 C
+ATOM 678 CD2 LEU A 97 8.169 32.308 24.885 1.00 22.91 C
+ATOM 679 N ASN A 98 6.603 35.503 27.072 1.00 14.76 N
+ATOM 680 CA ASN A 98 5.993 36.057 28.290 1.00 16.65 C
+ATOM 681 C ASN A 98 5.305 34.982 29.119 1.00 17.83 C
+ATOM 682 O ASN A 98 4.578 34.143 28.580 1.00 17.37 O
+ATOM 683 CB ASN A 98 4.986 37.160 27.900 1.00 19.25 C
+ATOM 684 CG ASN A 98 5.613 38.344 27.195 1.00 20.37 C
+ATOM 685 OD1 ASN A 98 5.893 39.397 27.768 1.00 30.17 O
+ATOM 686 ND2 ASN A 98 5.921 38.212 25.921 1.00 20.93 N
+ATOM 687 N PHE A 99 5.553 34.993 30.437 1.00 19.07 N
+ATOM 688 CA PHE A 99 4.831 34.092 31.332 1.00 20.66 C
+ATOM 689 C PHE A 99 4.824 34.722 32.715 1.00 24.61 C
+ATOM 690 O PHE A 99 4.237 34.103 33.617 1.00 29.91 O
+ATOM 691 CB PHE A 99 5.414 32.681 31.319 1.00 20.24 C
+ATOM 692 CG PHE A 99 6.872 32.527 31.686 1.00 22.25 C
+ATOM 693 CD1 PHE A 99 7.862 32.616 30.717 1.00 24.67 C
+ATOM 694 CD2 PHE A 99 7.186 32.284 33.013 1.00 23.81 C
+ATOM 695 CE1 PHE A 99 9.196 32.457 31.079 1.00 26.35 C
+ATOM 696 CE2 PHE A 99 8.518 32.152 33.376 1.00 26.08 C
+ATOM 697 CZ PHE A 99 9.511 32.267 32.416 1.00 28.01 C
+ATOM 698 OXT PHE A 99 5.422 35.830 32.822 1.00 28.22 O
+TER 699 PHE A 99
+ATOM 700 N PRO B 1 7.540 36.850 33.674 1.00 33.19 N
+ATOM 701 CA PRO B 1 8.460 37.825 33.117 1.00 31.41 C
+ATOM 702 C PRO B 1 8.214 38.046 31.625 1.00 27.70 C
+ATOM 703 O PRO B 1 7.489 37.283 31.017 1.00 28.51 O
+ATOM 704 CB PRO B 1 9.820 37.140 33.264 1.00 34.99 C
+ATOM 705 CG PRO B 1 9.539 35.672 33.254 1.00 36.02 C
+ATOM 706 CD PRO B 1 8.115 35.481 33.693 1.00 35.76 C
+ATOM 707 N GLN B 2 8.837 39.097 31.124 1.00 25.37 N
+ATOM 708 CA GLN B 2 8.915 39.287 29.688 1.00 24.48 C
+ATOM 709 C GLN B 2 10.361 39.120 29.239 1.00 24.05 C
+ATOM 710 O GLN B 2 11.207 39.880 29.736 1.00 33.89 O
+ATOM 711 CB GLN B 2 8.385 40.678 29.324 1.00 27.58 C
+ATOM 712 CG GLN B 2 8.633 40.942 27.830 1.00 29.46 C
+ATOM 713 CD GLN B 2 7.775 42.090 27.349 1.00 30.54 C
+ATOM 714 OE1 GLN B 2 6.746 41.842 26.726 1.00 36.27 O
+ATOM 715 NE2 GLN B 2 8.160 43.326 27.635 1.00 32.27 N
+ATOM 716 N ILE B 3 10.648 38.162 28.372 1.00 18.28 N
+ATOM 717 CA ILE B 3 12.019 37.845 28.017 1.00 17.41 C
+ATOM 718 C ILE B 3 12.292 38.245 26.577 1.00 15.81 C
+ATOM 719 O ILE B 3 11.639 37.731 25.663 1.00 15.97 O
+ATOM 720 CB ILE B 3 12.248 36.317 28.182 1.00 18.78 C
+ATOM 721 CG1 ILE B 3 11.927 35.848 29.591 1.00 20.74 C
+ATOM 722 CG2 ILE B 3 13.657 35.956 27.719 1.00 22.88 C
+ATOM 723 CD1 ILE B 3 11.890 34.351 29.802 1.00 27.32 C
+ATOM 724 N THR B 4 13.227 39.173 26.403 1.00 16.74 N
+ATOM 725 CA THR B 4 13.645 39.550 25.048 1.00 16.22 C
+ATOM 726 C THR B 4 14.631 38.501 24.531 1.00 14.65 C
+ATOM 727 O THR B 4 15.035 37.621 25.305 1.00 15.97 O
+ATOM 728 CB THR B 4 14.223 40.977 25.042 1.00 16.68 C
+ATOM 729 OG1 THR B 4 15.379 41.043 25.889 1.00 18.59 O
+ATOM 730 CG2 THR B 4 13.242 41.998 25.619 1.00 22.58 C
+ATOM 731 N LEU B 5 14.977 38.647 23.258 1.00 12.73 N
+ATOM 732 CA LEU B 5 15.757 37.578 22.618 1.00 12.75 C
+ATOM 733 C LEU B 5 17.117 37.996 22.089 1.00 11.37 C
+ATOM 734 O LEU B 5 17.657 37.307 21.221 1.00 12.60 O
+ATOM 735 CB LEU B 5 14.848 36.954 21.543 1.00 13.32 C
+ATOM 736 CG LEU B 5 13.577 36.309 22.117 1.00 13.68 C
+ATOM 737 CD1 LEU B 5 12.597 35.983 20.989 1.00 17.29 C
+ATOM 738 CD2 LEU B 5 13.878 35.048 22.927 1.00 14.44 C
+ATOM 739 N TRP B 6 17.653 39.092 22.616 1.00 12.15 N
+ATOM 740 CA TRP B 6 18.981 39.566 22.255 1.00 12.94 C
+ATOM 741 C TRP B 6 20.049 38.586 22.726 1.00 13.09 C
+ATOM 742 O TRP B 6 21.096 38.515 22.085 1.00 16.04 O
+ATOM 743 CB TRP B 6 19.215 40.974 22.829 1.00 13.64 C
+ATOM 744 CG TRP B 6 18.119 41.914 22.398 1.00 14.24 C
+ATOM 745 CD1 TRP B 6 17.017 42.282 23.129 1.00 13.51 C
+ATOM 746 CD2 TRP B 6 17.999 42.596 21.131 1.00 14.71 C
+ATOM 747 NE1 TRP B 6 16.230 43.154 22.415 1.00 14.33 N
+ATOM 748 CE2 TRP B 6 16.811 43.352 21.194 1.00 14.62 C
+ATOM 749 CE3 TRP B 6 18.815 42.606 19.997 1.00 13.53 C
+ATOM 750 CZ2 TRP B 6 16.357 44.151 20.158 1.00 14.01 C
+ATOM 751 CZ3 TRP B 6 18.369 43.406 18.948 1.00 14.10 C
+ATOM 752 CH2 TRP B 6 17.177 44.130 19.070 1.00 14.26 C
+ATOM 753 N LYS B 7 19.768 37.865 23.811 1.00 13.99 N
+ATOM 754 CA LYS B 7 20.590 36.765 24.282 1.00 15.82 C
+ATOM 755 C LYS B 7 19.786 35.459 24.315 1.00 12.78 C
+ATOM 756 O LYS B 7 18.564 35.497 24.187 1.00 13.43 O
+ATOM 757 CB LYS B 7 21.180 37.067 25.657 0.37 19.06 C
+ATOM 758 CG LYS B 7 21.590 38.524 25.808 0.37 20.63 C
+ATOM 759 CD LYS B 7 22.555 38.703 26.963 0.37 23.49 C
+ATOM 760 CE LYS B 7 22.283 37.744 28.109 0.37 24.87 C
+ATOM 761 NZ LYS B 7 23.463 37.684 29.025 0.37 28.54 N
+ATOM 762 N ARG B 8 20.426 34.305 24.462 1.00 13.82 N
+ATOM 763 CA ARG B 8 19.677 33.025 24.570 1.00 12.56 C
+ATOM 764 C ARG B 8 18.774 33.126 25.770 1.00 12.48 C
+ATOM 765 O ARG B 8 19.195 33.619 26.824 1.00 14.72 O
+ATOM 766 CB ARG B 8 20.613 31.835 24.672 1.00 13.33 C
+ATOM 767 CG ARG B 8 21.379 31.544 23.389 1.00 13.57 C
+ATOM 768 CD ARG B 8 22.453 30.486 23.676 1.00 14.85 C
+ATOM 769 NE ARG B 8 23.145 30.239 22.392 1.00 15.49 N
+ATOM 770 CZ ARG B 8 24.312 29.590 22.333 1.00 18.68 C
+ATOM 771 NH1 ARG B 8 24.873 29.174 23.481 1.00 22.94 N
+ATOM 772 NH2 ARG B 8 24.856 29.397 21.141 1.00 19.04 N
+ATOM 773 N PRO B 9 17.515 32.709 25.656 1.00 12.72 N
+ATOM 774 CA PRO B 9 16.611 32.687 26.823 1.00 13.32 C
+ATOM 775 C PRO B 9 16.867 31.517 27.768 1.00 12.45 C
+ATOM 776 O PRO B 9 16.133 30.527 27.801 1.00 13.92 O
+ATOM 777 CB PRO B 9 15.252 32.640 26.118 1.00 13.12 C
+ATOM 778 CG PRO B 9 15.526 31.817 24.880 1.00 12.92 C
+ATOM 779 CD PRO B 9 16.856 32.367 24.392 1.00 13.52 C
+ATOM 780 N LEU B 10 17.943 31.685 28.540 1.00 13.94 N
+ATOM 781 CA LEU B 10 18.365 30.712 29.513 1.00 13.43 C
+ATOM 782 C LEU B 10 17.720 31.012 30.851 1.00 12.79 C
+ATOM 783 O LEU B 10 17.698 32.181 31.254 1.00 17.46 O
+ATOM 784 CB LEU B 10 19.896 30.673 29.724 1.00 15.34 C
+ATOM 785 CG LEU B 10 20.666 30.237 28.461 1.00 18.50 C
+ATOM 786 CD1 LEU B 10 22.129 30.598 28.623 1.00 23.00 C
+ATOM 787 CD2 LEU B 10 20.550 28.748 28.161 1.00 23.59 C
+ATOM 788 N VAL B 11 17.211 29.947 31.485 1.00 12.50 N
+ATOM 789 CA VAL B 11 16.624 30.128 32.814 1.00 13.43 C
+ATOM 790 C VAL B 11 17.122 29.039 33.744 1.00 12.99 C
+ATOM 791 O VAL B 11 17.656 28.011 33.267 1.00 15.53 O
+ATOM 792 CB VAL B 11 15.091 30.046 32.769 1.00 13.93 C
+ATOM 793 CG1 VAL B 11 14.516 31.149 31.888 1.00 18.30 C
+ATOM 794 CG2 VAL B 11 14.640 28.662 32.340 1.00 14.60 C
+ATOM 795 N THR B 12 16.975 29.223 35.040 1.00 13.61 N
+ATOM 796 CA THR B 12 17.269 28.108 35.951 1.00 13.94 C
+ATOM 797 C THR B 12 16.063 27.202 36.097 1.00 12.93 C
+ATOM 798 O THR B 12 14.915 27.659 36.223 1.00 15.80 O
+ATOM 799 CB THR B 12 17.683 28.639 37.350 1.00 17.84 C
+ATOM 800 OG1 THR B 12 18.802 29.490 37.176 1.00 24.61 O
+ATOM 801 CG2 THR B 12 18.145 27.488 38.239 1.00 23.91 C
+ATOM 802 N ILE B 13 16.305 25.885 36.093 1.00 13.03 N
+ATOM 803 CA ILE B 13 15.293 24.869 36.319 1.00 12.54 C
+ATOM 804 C ILE B 13 15.700 24.075 37.550 1.00 11.49 C
+ATOM 805 O ILE B 13 16.885 24.077 37.945 1.00 14.88 O
+ATOM 806 CB ILE B 13 15.080 23.921 35.115 1.00 12.79 C
+ATOM 807 CG1 ILE B 13 16.292 23.067 34.775 1.00 14.94 C
+ATOM 808 CG2 ILE B 13 14.659 24.712 33.881 1.00 13.63 C
+ATOM 809 CD1 ILE B 13 16.007 21.940 33.812 1.00 14.99 C
+ATOM 810 N LYS B 14 14.727 23.443 38.175 1.00 13.44 N
+ATOM 811 CA LYS B 14 15.023 22.548 39.296 1.00 13.32 C
+ATOM 812 C LYS B 14 14.355 21.204 39.012 1.00 13.05 C
+ATOM 813 O LYS B 14 13.152 21.140 38.766 1.00 14.43 O
+ATOM 814 CB LYS B 14 14.562 23.110 40.652 1.00 15.17 C
+ATOM 815 CG LYS B 14 15.077 22.227 41.790 1.00 14.59 C
+ATOM 816 CD LYS B 14 14.985 22.885 43.158 1.00 18.37 C
+ATOM 817 CE LYS B 14 13.600 23.179 43.649 1.00 21.03 C
+ATOM 818 NZ LYS B 14 13.656 23.586 45.121 1.00 22.56 N
+ATOM 819 N ILE B 15 15.198 20.172 39.047 1.00 15.00 N
+ATOM 820 CA ILE B 15 14.691 18.818 38.754 1.00 15.68 C
+ATOM 821 C ILE B 15 15.486 17.887 39.654 1.00 17.92 C
+ATOM 822 O ILE B 15 16.705 18.086 39.809 1.00 19.61 O
+ATOM 823 CB ILE B 15 14.804 18.513 37.245 1.00 18.13 C
+ATOM 824 CG1 ILE B 15 14.233 17.134 36.876 1.00 20.39 C
+ATOM 825 CG2 ILE B 15 16.220 18.685 36.726 1.00 19.30 C
+ATOM 826 CD1 ILE B 15 14.013 16.988 35.376 1.00 23.12 C
+ATOM 827 N GLY B 16 14.873 16.925 40.316 1.00 20.44 N
+ATOM 828 CA GLY B 16 15.575 15.997 41.190 1.00 24.25 C
+ATOM 829 C GLY B 16 16.401 16.737 42.236 1.00 26.13 C
+ATOM 830 O GLY B 16 17.495 16.297 42.617 1.00 28.49 O
+ATOM 831 N LEU B 23 17.333 26.107 28.157 1.00 10.31 N
+ATOM 832 CA LEU B 23 16.928 27.064 27.123 1.00 11.15 C
+ATOM 833 C LEU B 23 15.435 27.009 26.844 1.00 10.78 C
+ATOM 834 O LEU B 23 14.940 25.916 26.537 1.00 12.41 O
+ATOM 835 CB LEU B 23 17.722 26.719 25.889 1.00 13.11 C
+ATOM 836 CG LEU B 23 17.637 27.552 24.636 1.00 14.39 C
+ATOM 837 CD1 LEU B 23 18.305 28.903 24.895 1.00 16.58 C
+ATOM 838 CD2 LEU B 23 18.290 26.849 23.458 1.00 14.81 C
+ATOM 839 N LEU B 24 14.712 28.140 26.958 1.00 10.58 N
+ATOM 840 CA LEU B 24 13.289 28.108 26.570 1.00 11.47 C
+ATOM 841 C LEU B 24 13.133 28.080 25.065 1.00 11.08 C
+ATOM 842 O LEU B 24 13.577 29.051 24.433 1.00 13.45 O
+ATOM 843 CB LEU B 24 12.645 29.364 27.137 1.00 12.94 C
+ATOM 844 CG LEU B 24 12.731 29.518 28.649 1.00 12.74 C
+ATOM 845 CD1 LEU B 24 11.975 30.765 29.024 1.00 17.67 C
+ATOM 846 CD2 LEU B 24 12.193 28.277 29.334 1.00 18.16 C
+ATOM 847 N ASP B 25 12.547 27.026 24.487 1.00 11.24 N
+ATOM 848 CA ASP B 25 12.582 26.757 23.050 1.00 10.71 C
+ATOM 849 C ASP B 25 11.220 26.548 22.437 1.00 9.80 C
+ATOM 850 O ASP B 25 10.674 25.428 22.523 1.00 10.98 O
+ATOM 851 CB ASP B 25 13.439 25.480 22.785 1.00 11.87 C
+ATOM 852 CG ASP B 25 13.735 25.372 21.301 1.00 14.54 C
+ATOM 853 OD1 ASP B 25 13.220 26.217 20.508 1.00 15.42 O
+ATOM 854 OD2 ASP B 25 14.427 24.438 20.912 1.00 20.84 O
+ATOM 855 N THR B 26 10.690 27.625 21.834 1.00 10.01 N
+ATOM 856 CA THR B 26 9.381 27.501 21.213 1.00 10.49 C
+ATOM 857 C THR B 26 9.398 26.585 20.008 1.00 10.67 C
+ATOM 858 O THR B 26 8.310 26.173 19.593 1.00 12.99 O
+ATOM 859 CB THR B 26 8.816 28.871 20.792 1.00 10.38 C
+ATOM 860 OG1 THR B 26 9.816 29.534 19.976 1.00 12.14 O
+ATOM 861 CG2 THR B 26 8.573 29.762 22.011 1.00 11.68 C
+ATOM 862 N GLY B 27 10.568 26.274 19.450 1.00 11.79 N
+ATOM 863 CA GLY B 27 10.720 25.351 18.332 1.00 10.47 C
+ATOM 864 C GLY B 27 10.856 23.908 18.773 1.00 11.32 C
+ATOM 865 O GLY B 27 11.109 23.051 17.902 1.00 14.35 O
+ATOM 866 N ALA B 28 10.719 23.569 20.050 1.00 9.93 N
+ATOM 867 CA ALA B 28 10.864 22.198 20.542 1.00 10.19 C
+ATOM 868 C ALA B 28 9.480 21.732 20.993 1.00 9.00 C
+ATOM 869 O ALA B 28 8.838 22.387 21.805 1.00 12.07 O
+ATOM 870 CB ALA B 28 11.926 22.059 21.617 1.00 12.06 C
+ATOM 871 N ASP B 29 9.045 20.568 20.482 1.00 9.72 N
+ATOM 872 CA ASP B 29 7.771 20.006 20.924 1.00 10.96 C
+ATOM 873 C ASP B 29 7.874 19.558 22.368 1.00 11.00 C
+ATOM 874 O ASP B 29 6.917 19.656 23.158 1.00 13.61 O
+ATOM 875 CB ASP B 29 7.356 18.794 20.096 1.00 13.68 C
+ATOM 876 CG ASP B 29 7.039 19.089 18.640 1.00 13.86 C
+ATOM 877 OD1 ASP B 29 6.903 20.262 18.218 1.00 15.19 O
+ATOM 878 OD2 ASP B 29 6.974 18.045 17.936 1.00 17.87 O
+ATOM 879 N ASP B 30 9.057 19.051 22.718 1.00 12.01 N
+ATOM 880 CA ASP B 30 9.280 18.354 23.970 1.00 12.36 C
+ATOM 881 C ASP B 30 10.400 18.970 24.806 1.00 10.32 C
+ATOM 882 O ASP B 30 11.085 19.879 24.340 1.00 14.70 O
+ATOM 883 CB ASP B 30 9.716 16.910 23.644 1.00 14.24 C
+ATOM 884 CG ASP B 30 8.725 16.222 22.715 1.00 16.16 C
+ATOM 885 OD1 ASP B 30 7.533 16.087 23.083 1.00 19.90 O
+ATOM 886 OD2 ASP B 30 9.123 15.814 21.598 1.00 20.42 O
+ATOM 887 N THR B 31 10.606 18.467 26.002 1.00 11.86 N
+ATOM 888 CA THR B 31 11.680 18.923 26.892 1.00 10.67 C
+ATOM 889 C THR B 31 12.760 17.869 26.972 1.00 11.99 C
+ATOM 890 O THR B 31 12.436 16.698 27.228 1.00 13.72 O
+ATOM 891 CB THR B 31 11.035 19.192 28.256 1.00 11.20 C
+ATOM 892 OG1 THR B 31 10.184 20.344 28.099 1.00 13.99 O
+ATOM 893 CG2 THR B 31 12.062 19.495 29.328 1.00 13.32 C
+ATOM 894 N VAL B 32 14.001 18.250 26.741 1.00 11.73 N
+ATOM 895 CA VAL B 32 15.094 17.320 26.628 1.00 14.20 C
+ATOM 896 C VAL B 32 16.240 17.796 27.512 1.00 13.52 C
+ATOM 897 O VAL B 32 16.679 18.957 27.404 1.00 13.49 O
+ATOM 898 CB VAL B 32 15.578 17.175 25.145 1.00 19.20 C
+ATOM 899 CG1 VAL B 32 16.497 15.955 25.016 1.00 22.84 C
+ATOM 900 CG2 VAL B 32 14.375 17.137 24.193 1.00 19.61 C
+ATOM 901 N ILE B 33 16.733 16.949 28.416 1.00 12.73 N
+ATOM 902 CA ILE B 33 17.787 17.286 29.360 1.00 13.09 C
+ATOM 903 C ILE B 33 18.945 16.303 29.221 1.00 13.56 C
+ATOM 904 O ILE B 33 18.805 15.120 28.851 1.00 15.61 O
+ATOM 905 CB ILE B 33 17.188 17.216 30.789 0.61 15.73 C
+ATOM 906 CG1 ILE B 33 15.946 18.109 30.979 0.61 15.83 C
+ATOM 907 CG2 ILE B 33 18.208 17.499 31.880 0.61 17.52 C
+ATOM 908 CD1 ILE B 33 16.277 19.574 31.045 0.61 15.24 C
+ATOM 909 N GLU B 34 20.130 16.823 29.539 1.00 15.07 N
+ATOM 910 CA GLU B 34 21.353 16.060 29.504 1.00 19.19 C
+ATOM 911 C GLU B 34 21.275 14.870 30.458 1.00 21.55 C
+ATOM 912 O GLU B 34 20.457 14.954 31.374 1.00 22.66 O
+ATOM 913 CB GLU B 34 22.545 16.970 29.867 1.00 20.28 C
+ATOM 914 CG GLU B 34 22.718 18.088 28.852 1.00 24.05 C
+ATOM 915 CD GLU B 34 23.533 19.233 29.441 1.00 27.94 C
+ATOM 916 OE1 GLU B 34 23.863 19.215 30.666 1.00 33.80 O
+ATOM 917 OE2 GLU B 34 23.857 20.186 28.705 1.00 38.22 O
+ATOM 918 N GLU B 35 22.089 13.834 30.230 1.00 23.03 N
+ATOM 919 CA GLU B 35 22.147 12.638 31.068 1.00 24.89 C
+ATOM 920 C GLU B 35 22.028 12.978 32.559 1.00 24.29 C
+ATOM 921 O GLU B 35 22.796 13.814 33.055 1.00 27.45 O
+ATOM 922 CB GLU B 35 23.440 11.858 30.834 0.50 24.71 C
+ATOM 923 CG GLU B 35 23.596 11.020 29.586 0.50 24.95 C
+ATOM 924 CD GLU B 35 22.477 10.047 29.278 0.50 25.20 C
+ATOM 925 OE1 GLU B 35 21.925 10.076 28.152 0.50 27.79 O
+ATOM 926 OE2 GLU B 35 22.116 9.218 30.141 0.50 25.89 O
+ATOM 927 N MET B 36 21.099 12.378 33.273 1.00 25.38 N
+ATOM 928 CA MET B 36 20.885 12.529 34.701 1.00 25.80 C
+ATOM 929 C MET B 36 20.048 11.330 35.159 1.00 26.12 C
+ATOM 930 O MET B 36 19.435 10.605 34.363 1.00 26.03 O
+ATOM 931 CB MET B 36 20.205 13.861 35.075 1.00 26.26 C
+ATOM 932 CG MET B 36 18.692 13.874 34.856 1.00 27.92 C
+ATOM 933 SD MET B 36 17.915 15.383 35.502 1.00 32.93 S
+ATOM 934 CE MET B 36 17.915 15.037 37.253 1.00 31.33 C
+ATOM 935 N SER B 37 19.989 11.083 36.467 1.00 28.38 N
+ATOM 936 CA SER B 37 19.137 10.012 36.957 1.00 28.85 C
+ATOM 937 C SER B 37 17.738 10.539 37.282 1.00 26.44 C
+ATOM 938 O SER B 37 17.640 11.617 37.890 1.00 29.39 O
+ATOM 939 CB SER B 37 19.738 9.409 38.228 1.00 31.78 C
+ATOM 940 OG SER B 37 21.164 9.444 38.253 1.00 45.96 O
+ATOM 941 N LEU B 38 16.703 9.814 36.896 1.00 23.65 N
+ATOM 942 CA LEU B 38 15.336 10.177 37.230 1.00 23.03 C
+ATOM 943 C LEU B 38 14.638 8.900 37.714 1.00 22.13 C
+ATOM 944 O LEU B 38 15.042 7.809 37.326 1.00 21.38 O
+ATOM 945 CB LEU B 38 14.582 10.788 36.063 1.00 20.74 C
+ATOM 946 CG LEU B 38 14.994 12.204 35.658 1.00 19.90 C
+ATOM 947 CD1 LEU B 38 14.179 12.634 34.443 1.00 17.76 C
+ATOM 948 CD2 LEU B 38 14.818 13.232 36.776 1.00 21.85 C
+ATOM 949 N PRO B 39 13.638 9.037 38.568 1.00 22.04 N
+ATOM 950 CA PRO B 39 13.027 7.858 39.184 1.00 24.30 C
+ATOM 951 C PRO B 39 12.056 7.217 38.209 1.00 23.99 C
+ATOM 952 O PRO B 39 11.544 7.904 37.331 1.00 24.32 O
+ATOM 953 CB PRO B 39 12.258 8.457 40.374 1.00 25.05 C
+ATOM 954 CG PRO B 39 11.880 9.812 39.842 1.00 26.87 C
+ATOM 955 CD PRO B 39 13.046 10.298 39.030 1.00 24.61 C
+ATOM 956 N GLY B 40 11.822 5.927 38.425 1.00 23.30 N
+ATOM 957 CA GLY B 40 10.767 5.232 37.751 1.00 20.34 C
+ATOM 958 C GLY B 40 11.160 4.581 36.448 1.00 19.18 C
+ATOM 959 O GLY B 40 12.339 4.490 36.099 1.00 20.80 O
+ATOM 960 N ARG B 41 10.127 4.087 35.756 1.00 18.44 N
+ATOM 961 CA ARG B 41 10.366 3.445 34.470 1.00 18.37 C
+ATOM 962 C ARG B 41 10.438 4.429 33.320 1.00 17.96 C
+ATOM 963 O ARG B 41 9.813 5.484 33.379 1.00 22.41 O
+ATOM 964 CB ARG B 41 9.225 2.445 34.210 1.00 21.20 C
+ATOM 965 CG ARG B 41 9.335 1.339 35.263 1.00 23.26 C
+ATOM 966 CD ARG B 41 8.763 0.030 34.902 1.00 22.28 C
+ATOM 967 NE ARG B 41 8.792 -0.430 33.526 1.00 20.01 N
+ATOM 968 CZ ARG B 41 9.630 -1.426 33.155 1.00 18.29 C
+ATOM 969 NH1 ARG B 41 10.431 -1.911 34.090 1.00 16.31 N
+ATOM 970 NH2 ARG B 41 9.643 -1.860 31.905 1.00 16.33 N
+ATOM 971 N TRP B 42 11.200 4.101 32.283 1.00 15.98 N
+ATOM 972 CA TRP B 42 11.215 4.962 31.113 1.00 14.52 C
+ATOM 973 C TRP B 42 10.793 4.167 29.876 1.00 14.24 C
+ATOM 974 O TRP B 42 10.735 2.928 29.883 1.00 16.26 O
+ATOM 975 CB TRP B 42 12.597 5.573 30.963 1.00 15.11 C
+ATOM 976 CG TRP B 42 13.749 4.631 30.838 1.00 15.68 C
+ATOM 977 CD1 TRP B 42 14.462 4.038 31.832 1.00 16.17 C
+ATOM 978 CD2 TRP B 42 14.321 4.198 29.591 1.00 15.02 C
+ATOM 979 NE1 TRP B 42 15.437 3.253 31.292 1.00 16.08 N
+ATOM 980 CE2 TRP B 42 15.375 3.341 29.911 1.00 15.72 C
+ATOM 981 CE3 TRP B 42 14.039 4.464 28.235 1.00 15.08 C
+ATOM 982 CZ2 TRP B 42 16.147 2.744 28.924 1.00 15.92 C
+ATOM 983 CZ3 TRP B 42 14.816 3.868 27.239 1.00 15.11 C
+ATOM 984 CH2 TRP B 42 15.869 3.005 27.595 1.00 14.96 C
+ATOM 985 N LYS B 43 10.531 4.922 28.819 1.00 16.47 N
+ATOM 986 CA LYS B 43 10.121 4.344 27.544 1.00 17.25 C
+ATOM 987 C LYS B 43 10.983 4.955 26.450 1.00 15.13 C
+ATOM 988 O LYS B 43 11.526 6.023 26.661 1.00 16.15 O
+ATOM 989 CB LYS B 43 8.645 4.600 27.259 0.70 21.23 C
+ATOM 990 CG LYS B 43 7.735 4.365 28.457 0.70 23.54 C
+ATOM 991 CD LYS B 43 6.353 4.932 28.271 0.70 26.36 C
+ATOM 992 CE LYS B 43 6.296 6.382 27.864 0.70 30.95 C
+ATOM 993 NZ LYS B 43 5.001 7.036 28.228 0.70 38.58 N
+ATOM 994 N PRO B 44 11.122 4.259 25.329 1.00 15.55 N
+ATOM 995 CA PRO B 44 11.988 4.725 24.267 1.00 16.41 C
+ATOM 996 C PRO B 44 11.326 5.801 23.415 1.00 15.59 C
+ATOM 997 O PRO B 44 10.105 5.801 23.181 1.00 17.38 O
+ATOM 998 CB PRO B 44 12.144 3.453 23.421 1.00 17.78 C
+ATOM 999 CG PRO B 44 10.842 2.706 23.632 1.00 17.14 C
+ATOM 1000 CD PRO B 44 10.486 2.954 25.071 1.00 17.18 C
+ATOM 1001 N LYS B 45 12.175 6.736 22.965 1.00 16.06 N
+ATOM 1002 CA LYS B 45 11.674 7.766 22.043 1.00 17.21 C
+ATOM 1003 C LYS B 45 12.862 8.187 21.196 1.00 16.06 C
+ATOM 1004 O LYS B 45 14.013 8.199 21.647 1.00 17.22 O
+ATOM 1005 CB LYS B 45 11.036 8.912 22.831 1.00 20.57 C
+ATOM 1006 CG LYS B 45 10.312 10.011 22.055 1.00 23.83 C
+ATOM 1007 CD LYS B 45 9.288 10.677 22.959 1.00 28.67 C
+ATOM 1008 CE LYS B 45 8.634 11.872 22.355 1.00 33.18 C
+ATOM 1009 NZ LYS B 45 7.217 11.819 21.943 1.00 36.29 N
+ATOM 1010 N MET B 46 12.554 8.552 19.969 1.00 16.15 N
+ATOM 1011 CA MET B 46 13.478 9.165 19.057 1.00 18.90 C
+ATOM 1012 C MET B 46 13.031 10.595 18.783 1.00 17.42 C
+ATOM 1013 O MET B 46 11.836 10.791 18.601 1.00 20.62 O
+ATOM 1014 CB MET B 46 13.568 8.343 17.756 0.40 21.20 C
+ATOM 1015 CG MET B 46 13.875 6.886 18.091 0.40 21.54 C
+ATOM 1016 SD MET B 46 13.801 5.797 16.664 0.40 53.15 S
+ATOM 1017 CE MET B 46 15.272 4.802 16.908 0.40 57.11 C
+ATOM 1018 N ILE B 47 13.984 11.506 18.812 1.00 17.45 N
+ATOM 1019 CA ILE B 47 13.724 12.925 18.551 1.00 15.56 C
+ATOM 1020 C ILE B 47 14.698 13.443 17.509 1.00 15.63 C
+ATOM 1021 O ILE B 47 15.848 13.058 17.444 1.00 22.37 O
+ATOM 1022 CB ILE B 47 13.818 13.792 19.820 1.00 15.86 C
+ATOM 1023 CG1 ILE B 47 15.184 13.802 20.528 1.00 17.98 C
+ATOM 1024 CG2 ILE B 47 12.673 13.347 20.743 1.00 16.41 C
+ATOM 1025 CD1 ILE B 47 15.184 14.674 21.777 1.00 19.84 C
+ATOM 1026 N GLY B 48 14.146 14.310 16.676 1.00 16.44 N
+ATOM 1027 CA GLY B 48 14.851 14.804 15.506 1.00 15.60 C
+ATOM 1028 C GLY B 48 14.955 16.292 15.565 1.00 14.02 C
+ATOM 1029 O GLY B 48 14.104 17.013 16.109 1.00 18.45 O
+ATOM 1030 N GLY B 49 16.026 16.795 14.975 1.00 17.35 N
+ATOM 1031 CA GLY B 49 16.131 18.221 14.715 1.00 19.69 C
+ATOM 1032 C GLY B 49 17.197 18.484 13.673 1.00 16.12 C
+ATOM 1033 O GLY B 49 17.475 17.697 12.813 1.00 17.09 O
+ATOM 1034 N ILE B 50 17.838 19.660 13.741 1.00 17.33 N
+ATOM 1035 CA ILE B 50 18.833 19.994 12.733 1.00 15.47 C
+ATOM 1036 C ILE B 50 19.927 19.010 12.524 0.48 16.59 C
+ATOM 1037 O ILE B 50 20.210 19.024 11.297 0.48 21.55 O
+ATOM 1038 CB ILE B 50 19.374 21.437 12.901 1.00 18.31 C
+ATOM 1039 CG1 ILE B 50 18.442 22.383 12.127 1.00 18.12 C
+ATOM 1040 CG2 ILE B 50 20.821 21.620 12.473 1.00 19.44 C
+ATOM 1041 CD1 ILE B 50 18.571 23.873 12.312 1.00 18.62 C
+ATOM 1042 N GLY B 51 20.578 18.153 13.271 0.48 17.10 N
+ATOM 1043 CA GLY B 51 21.636 17.416 12.525 1.00 17.80 C
+ATOM 1044 C GLY B 51 21.201 15.957 12.352 1.00 18.27 C
+ATOM 1045 O GLY B 51 22.087 15.134 12.070 1.00 24.58 O
+ATOM 1046 N GLY B 52 19.912 15.693 12.554 1.00 17.82 N
+ATOM 1047 CA GLY B 52 19.417 14.312 12.543 1.00 17.64 C
+ATOM 1048 C GLY B 52 18.675 13.982 13.836 1.00 18.17 C
+ATOM 1049 O GLY B 52 18.057 14.821 14.481 1.00 19.00 O
+ATOM 1050 N PHE B 53 18.713 12.733 14.207 1.00 21.35 N
+ATOM 1051 CA PHE B 53 17.945 12.167 15.305 1.00 23.43 C
+ATOM 1052 C PHE B 53 18.861 11.655 16.407 1.00 22.34 C
+ATOM 1053 O PHE B 53 20.029 11.293 16.229 1.00 23.87 O
+ATOM 1054 CB PHE B 53 17.062 11.008 14.777 1.00 29.27 C
+ATOM 1055 CG PHE B 53 16.193 11.482 13.609 1.00 34.87 C
+ATOM 1056 CD1 PHE B 53 16.708 11.554 12.321 1.00 37.68 C
+ATOM 1057 CD2 PHE B 53 14.873 11.877 13.825 1.00 35.73 C
+ATOM 1058 CE1 PHE B 53 15.946 12.029 11.269 1.00 38.00 C
+ATOM 1059 CE2 PHE B 53 14.099 12.340 12.773 1.00 36.34 C
+ATOM 1060 CZ PHE B 53 14.642 12.419 11.501 1.00 37.79 C
+ATOM 1061 N ILE B 54 18.266 11.614 17.595 1.00 22.21 N
+ATOM 1062 CA ILE B 54 18.927 10.948 18.705 1.00 20.94 C
+ATOM 1063 C ILE B 54 17.921 10.083 19.468 1.00 19.46 C
+ATOM 1064 O ILE B 54 16.719 10.380 19.377 1.00 18.96 O
+ATOM 1065 CB ILE B 54 19.587 11.892 19.724 1.00 21.87 C
+ATOM 1066 CG1 ILE B 54 18.605 12.888 20.322 1.00 20.82 C
+ATOM 1067 CG2 ILE B 54 20.810 12.585 19.123 1.00 26.66 C
+ATOM 1068 CD1 ILE B 54 19.167 13.818 21.351 1.00 23.66 C
+ATOM 1069 N LYS B 55 18.445 9.076 20.167 1.00 18.63 N
+ATOM 1070 CA LYS B 55 17.641 8.251 21.070 1.00 18.70 C
+ATOM 1071 C LYS B 55 17.610 8.885 22.455 1.00 15.39 C
+ATOM 1072 O LYS B 55 18.639 9.373 22.884 1.00 21.29 O
+ATOM 1073 CB LYS B 55 18.193 6.832 21.194 0.60 21.15 C
+ATOM 1074 CG LYS B 55 18.288 6.076 19.876 0.60 23.73 C
+ATOM 1075 CD LYS B 55 19.227 4.877 20.021 0.60 25.80 C
+ATOM 1076 CE LYS B 55 19.744 4.436 18.666 0.60 29.08 C
+ATOM 1077 NZ LYS B 55 20.430 3.113 18.691 0.60 36.70 N
+ATOM 1078 N VAL B 56 16.441 8.867 23.113 1.00 15.81 N
+ATOM 1079 CA VAL B 56 16.348 9.433 24.447 1.00 15.29 C
+ATOM 1080 C VAL B 56 15.519 8.498 25.326 1.00 14.90 C
+ATOM 1081 O VAL B 56 14.846 7.598 24.781 1.00 18.13 O
+ATOM 1082 CB VAL B 56 15.726 10.843 24.384 1.00 14.65 C
+ATOM 1083 CG1 VAL B 56 16.599 11.805 23.605 1.00 17.52 C
+ATOM 1084 CG2 VAL B 56 14.303 10.817 23.806 1.00 18.66 C
+ATOM 1085 N ARG B 57 15.549 8.756 26.628 1.00 14.48 N
+ATOM 1086 CA ARG B 57 14.724 8.029 27.584 1.00 13.73 C
+ATOM 1087 C ARG B 57 13.563 8.936 27.968 1.00 13.14 C
+ATOM 1088 O ARG B 57 13.791 10.090 28.384 1.00 14.75 O
+ATOM 1089 CB ARG B 57 15.533 7.647 28.837 1.00 14.49 C
+ATOM 1090 CG ARG B 57 16.748 6.798 28.530 1.00 17.48 C
+ATOM 1091 CD ARG B 57 17.422 6.115 29.695 1.00 20.16 C
+ATOM 1092 NE ARG B 57 17.656 6.994 30.835 1.00 21.28 N
+ATOM 1093 CZ ARG B 57 18.696 7.778 31.056 1.00 22.14 C
+ATOM 1094 NH1 ARG B 57 19.684 7.853 30.175 1.00 28.87 N
+ATOM 1095 NH2 ARG B 57 18.746 8.505 32.157 1.00 28.58 N
+ATOM 1096 N GLN B 58 12.324 8.462 27.827 1.00 12.41 N
+ATOM 1097 CA GLN B 58 11.166 9.246 28.206 1.00 12.63 C
+ATOM 1098 C GLN B 58 10.663 8.904 29.600 1.00 12.86 C
+ATOM 1099 O GLN B 58 10.289 7.752 29.838 1.00 14.83 O
+ATOM 1100 CB GLN B 58 10.047 8.998 27.192 1.00 13.12 C
+ATOM 1101 CG GLN B 58 8.764 9.756 27.580 1.00 14.12 C
+ATOM 1102 CD GLN B 58 7.645 9.456 26.603 1.00 16.44 C
+ATOM 1103 OE1 GLN B 58 7.897 9.161 25.434 1.00 23.96 O
+ATOM 1104 NE2 GLN B 58 6.398 9.580 27.066 1.00 22.90 N
+ATOM 1105 N TYR B 59 10.671 9.884 30.494 1.00 12.89 N
+ATOM 1106 CA TYR B 59 10.143 9.783 31.844 1.00 12.85 C
+ATOM 1107 C TYR B 59 8.877 10.646 31.932 1.00 12.99 C
+ATOM 1108 O TYR B 59 8.861 11.815 31.552 1.00 14.03 O
+ATOM 1109 CB TYR B 59 11.155 10.226 32.888 1.00 13.15 C
+ATOM 1110 CG TYR B 59 12.417 9.406 32.941 1.00 15.27 C
+ATOM 1111 CD1 TYR B 59 13.482 9.656 32.069 1.00 14.90 C
+ATOM 1112 CD2 TYR B 59 12.536 8.388 33.885 1.00 15.78 C
+ATOM 1113 CE1 TYR B 59 14.645 8.897 32.135 1.00 16.71 C
+ATOM 1114 CE2 TYR B 59 13.680 7.639 33.941 1.00 17.03 C
+ATOM 1115 CZ TYR B 59 14.727 7.878 33.076 1.00 16.47 C
+ATOM 1116 OH TYR B 59 15.865 7.104 33.174 1.00 19.89 O
+ATOM 1117 N ASP B 60 7.785 10.089 32.438 1.00 15.49 N
+ATOM 1118 CA ASP B 60 6.530 10.830 32.551 1.00 16.85 C
+ATOM 1119 C ASP B 60 6.277 11.336 33.976 1.00 16.87 C
+ATOM 1120 O ASP B 60 6.795 10.776 34.952 1.00 18.18 O
+ATOM 1121 CB ASP B 60 5.382 9.907 32.122 1.00 19.01 C
+ATOM 1122 CG ASP B 60 5.511 9.617 30.637 1.00 20.07 C
+ATOM 1123 OD1 ASP B 60 5.812 10.515 29.820 1.00 22.29 O
+ATOM 1124 OD2 ASP B 60 5.300 8.439 30.272 1.00 27.87 O
+ATOM 1125 N GLN B 61 5.485 12.386 34.101 1.00 15.28 N
+ATOM 1126 CA GLN B 61 5.018 12.914 35.380 1.00 15.97 C
+ATOM 1127 C GLN B 61 6.175 13.222 36.329 1.00 15.82 C
+ATOM 1128 O GLN B 61 6.129 12.898 37.523 1.00 18.18 O
+ATOM 1129 CB GLN B 61 4.016 11.924 35.959 1.00 18.02 C
+ATOM 1130 CG GLN B 61 2.863 12.480 36.794 1.00 19.80 C
+ATOM 1131 CD GLN B 61 1.785 11.460 37.069 1.00 19.51 C
+ATOM 1132 OE1 GLN B 61 1.612 10.482 36.318 1.00 25.06 O
+ATOM 1133 NE2 GLN B 61 1.023 11.573 38.153 1.00 17.67 N
+ATOM 1134 N ILE B 62 7.187 13.918 35.784 1.00 12.44 N
+ATOM 1135 CA ILE B 62 8.339 14.404 36.541 1.00 12.62 C
+ATOM 1136 C ILE B 62 8.074 15.823 37.021 1.00 12.35 C
+ATOM 1137 O ILE B 62 7.655 16.700 36.273 1.00 14.16 O
+ATOM 1138 CB ILE B 62 9.590 14.353 35.641 1.00 13.47 C
+ATOM 1139 CG1 ILE B 62 9.865 12.925 35.120 1.00 14.11 C
+ATOM 1140 CG2 ILE B 62 10.795 14.969 36.331 1.00 15.57 C
+ATOM 1141 CD1 ILE B 62 10.156 11.955 36.289 1.00 20.76 C
+ATOM 1142 N ILE B 63 8.322 16.057 38.316 1.00 15.40 N
+ATOM 1143 CA ILE B 63 8.213 17.365 38.938 1.00 15.85 C
+ATOM 1144 C ILE B 63 9.396 18.218 38.499 1.00 13.57 C
+ATOM 1145 O ILE B 63 10.544 17.824 38.622 1.00 16.26 O
+ATOM 1146 CB ILE B 63 8.179 17.227 40.466 1.00 20.64 C
+ATOM 1147 CG1 ILE B 63 6.895 16.510 40.929 1.00 24.32 C
+ATOM 1148 CG2 ILE B 63 8.319 18.585 41.124 1.00 24.62 C
+ATOM 1149 CD1 ILE B 63 7.071 15.764 42.232 1.00 30.20 C
+ATOM 1150 N ILE B 64 9.116 19.392 37.942 1.00 13.38 N
+ATOM 1151 CA ILE B 64 10.194 20.245 37.459 1.00 12.67 C
+ATOM 1152 C ILE B 64 9.775 21.686 37.693 1.00 14.43 C
+ATOM 1153 O ILE B 64 8.613 22.023 37.519 1.00 20.39 O
+ATOM 1154 CB ILE B 64 10.568 19.979 35.994 1.00 15.23 C
+ATOM 1155 CG1 ILE B 64 11.587 20.948 35.369 1.00 15.34 C
+ATOM 1156 CG2 ILE B 64 9.370 19.894 35.043 1.00 21.06 C
+ATOM 1157 CD1 ILE B 64 12.075 20.464 33.985 1.00 15.91 C
+ATOM 1158 N GLU B 65 10.716 22.521 38.101 1.00 13.78 N
+ATOM 1159 CA GLU B 65 10.450 23.952 38.270 1.00 15.25 C
+ATOM 1160 C GLU B 65 11.158 24.697 37.144 1.00 14.87 C
+ATOM 1161 O GLU B 65 12.324 24.417 36.855 1.00 16.19 O
+ATOM 1162 CB GLU B 65 10.896 24.406 39.662 1.00 21.06 C
+ATOM 1163 CG GLU B 65 10.603 25.797 40.137 1.00 29.40 C
+ATOM 1164 CD GLU B 65 11.105 25.951 41.586 1.00 33.80 C
+ATOM 1165 OE1 GLU B 65 12.164 26.560 41.846 1.00 37.47 O
+ATOM 1166 OE2 GLU B 65 10.411 25.455 42.515 1.00 41.51 O
+ATOM 1167 N ILE B 66 10.487 25.650 36.500 1.00 14.98 N
+ATOM 1168 CA ILE B 66 11.079 26.402 35.402 1.00 13.22 C
+ATOM 1169 C ILE B 66 11.027 27.886 35.733 1.00 12.59 C
+ATOM 1170 O ILE B 66 9.915 28.403 35.782 1.00 15.25 O
+ATOM 1171 CB ILE B 66 10.349 26.138 34.074 1.00 14.63 C
+ATOM 1172 CG1 ILE B 66 10.384 24.637 33.718 1.00 17.54 C
+ATOM 1173 CG2 ILE B 66 10.970 26.995 32.996 1.00 15.15 C
+ATOM 1174 CD1 ILE B 66 9.251 24.129 32.900 1.00 19.47 C
+ATOM 1175 N ALA B 67 12.186 28.495 35.949 1.00 14.35 N
+ATOM 1176 CA ALA B 67 12.214 29.906 36.370 1.00 15.11 C
+ATOM 1177 C ALA B 67 11.257 30.121 37.533 1.00 16.04 C
+ATOM 1178 O ALA B 67 10.563 31.145 37.572 1.00 21.95 O
+ATOM 1179 CB ALA B 67 11.886 30.844 35.219 1.00 17.52 C
+ATOM 1180 N GLY B 68 11.199 29.151 38.446 1.00 16.94 N
+ATOM 1181 CA GLY B 68 10.306 29.386 39.583 1.00 18.52 C
+ATOM 1182 C GLY B 68 8.871 28.940 39.388 1.00 18.22 C
+ATOM 1183 O GLY B 68 8.081 28.943 40.340 1.00 29.00 O
+ATOM 1184 N HIS B 69 8.461 28.542 38.197 1.00 16.65 N
+ATOM 1185 CA HIS B 69 7.082 28.082 38.027 1.00 16.15 C
+ATOM 1186 C HIS B 69 7.015 26.570 38.049 1.00 16.74 C
+ATOM 1187 O HIS B 69 7.799 25.887 37.372 1.00 15.92 O
+ATOM 1188 CB HIS B 69 6.529 28.508 36.654 1.00 17.55 C
+ATOM 1189 CG HIS B 69 6.316 29.988 36.584 1.00 21.27 C
+ATOM 1190 ND1 HIS B 69 7.291 30.950 36.703 1.00 23.96 N
+ATOM 1191 CD2 HIS B 69 5.152 30.655 36.381 1.00 21.07 C
+ATOM 1192 CE1 HIS B 69 6.754 32.152 36.599 1.00 23.55 C
+ATOM 1193 NE2 HIS B 69 5.445 31.995 36.401 1.00 24.26 N
+ATOM 1194 N LYS B 70 6.089 26.040 38.820 1.00 19.86 N
+ATOM 1195 CA LYS B 70 5.911 24.595 38.969 1.00 21.99 C
+ATOM 1196 C LYS B 70 5.219 23.949 37.777 1.00 20.04 C
+ATOM 1197 O LYS B 70 4.195 24.416 37.256 1.00 25.09 O
+ATOM 1198 CB LYS B 70 5.104 24.391 40.262 1.00 29.50 C
+ATOM 1199 CG LYS B 70 5.588 23.251 41.153 1.00 35.92 C
+ATOM 1200 CD LYS B 70 6.488 22.239 40.431 1.00 38.04 C
+ATOM 1201 CE LYS B 70 5.963 20.824 40.581 1.00 39.78 C
+ATOM 1202 NZ LYS B 70 5.430 20.583 41.957 1.00 47.49 N
+ATOM 1203 N ALA B 71 5.774 22.830 37.315 1.00 16.97 N
+ATOM 1204 CA ALA B 71 5.248 21.960 36.267 1.00 14.64 C
+ATOM 1205 C ALA B 71 5.446 20.477 36.667 1.00 13.32 C
+ATOM 1206 O ALA B 71 6.298 20.174 37.517 1.00 15.45 O
+ATOM 1207 CB ALA B 71 5.900 22.217 34.928 1.00 16.30 C
+ATOM 1208 N ILE B 72 4.616 19.656 36.041 1.00 13.71 N
+ATOM 1209 CA ILE B 72 4.716 18.211 36.214 1.00 14.10 C
+ATOM 1210 C ILE B 72 4.437 17.560 34.880 1.00 13.32 C
+ATOM 1211 O ILE B 72 3.296 17.682 34.427 1.00 15.42 O
+ATOM 1212 CB ILE B 72 3.801 17.598 37.306 1.00 12.55 C
+ATOM 1213 CG1 ILE B 72 3.911 18.299 38.659 1.00 13.46 C
+ATOM 1214 CG2 ILE B 72 4.111 16.127 37.445 1.00 13.71 C
+ATOM 1215 CD1 ILE B 72 2.904 17.758 39.663 1.00 15.29 C
+ATOM 1216 N GLY B 73 5.467 16.951 34.289 1.00 13.02 N
+ATOM 1217 CA GLY B 73 5.196 16.490 32.931 1.00 13.83 C
+ATOM 1218 C GLY B 73 6.320 15.606 32.410 1.00 13.07 C
+ATOM 1219 O GLY B 73 7.163 15.139 33.196 1.00 13.03 O
+ATOM 1220 N THR B 74 6.363 15.363 31.111 1.00 13.22 N
+ATOM 1221 CA THR B 74 7.280 14.445 30.501 1.00 12.54 C
+ATOM 1222 C THR B 74 8.639 15.121 30.264 1.00 12.62 C
+ATOM 1223 O THR B 74 8.690 16.247 29.729 1.00 12.49 O
+ATOM 1224 CB THR B 74 6.701 13.909 29.182 1.00 13.71 C
+ATOM 1225 OG1 THR B 74 5.518 13.157 29.496 1.00 17.60 O
+ATOM 1226 CG2 THR B 74 7.651 12.933 28.497 1.00 14.08 C
+ATOM 1227 N VAL B 75 9.688 14.445 30.677 1.00 11.56 N
+ATOM 1228 CA VAL B 75 11.051 14.897 30.466 1.00 12.03 C
+ATOM 1229 C VAL B 75 11.815 13.841 29.685 1.00 11.91 C
+ATOM 1230 O VAL B 75 11.736 12.666 30.089 1.00 14.97 O
+ATOM 1231 CB VAL B 75 11.769 15.214 31.792 1.00 14.43 C
+ATOM 1232 CG1 VAL B 75 13.244 15.482 31.538 1.00 17.52 C
+ATOM 1233 CG2 VAL B 75 11.116 16.420 32.454 1.00 15.37 C
+ATOM 1234 N LEU B 76 12.473 14.165 28.595 1.00 12.76 N
+ATOM 1235 CA LEU B 76 13.306 13.275 27.827 1.00 12.16 C
+ATOM 1236 C LEU B 76 14.756 13.454 28.266 1.00 13.09 C
+ATOM 1237 O LEU B 76 15.179 14.587 28.505 1.00 17.91 O
+ATOM 1238 CB LEU B 76 13.163 13.563 26.317 1.00 12.89 C
+ATOM 1239 CG LEU B 76 11.714 13.607 25.786 1.00 12.13 C
+ATOM 1240 CD1 LEU B 76 11.675 13.898 24.307 1.00 14.22 C
+ATOM 1241 CD2 LEU B 76 10.958 12.314 26.119 1.00 12.26 C
+ATOM 1242 N VAL B 77 15.504 12.372 28.406 1.00 12.89 N
+ATOM 1243 CA VAL B 77 16.893 12.417 28.833 1.00 12.30 C
+ATOM 1244 C VAL B 77 17.732 11.747 27.763 1.00 13.87 C
+ATOM 1245 O VAL B 77 17.481 10.607 27.351 1.00 16.12 O
+ATOM 1246 CB VAL B 77 17.119 11.680 30.194 1.00 14.80 C
+ATOM 1247 CG1 VAL B 77 18.591 11.722 30.593 1.00 16.36 C
+ATOM 1248 CG2 VAL B 77 16.203 12.301 31.265 1.00 17.35 C
+ATOM 1249 N GLY B 78 18.780 12.466 27.330 1.00 16.26 N
+ATOM 1250 CA GLY B 78 19.708 11.839 26.408 1.00 19.29 C
+ATOM 1251 C GLY B 78 20.790 12.791 25.958 1.00 19.10 C
+ATOM 1252 O GLY B 78 21.018 13.875 26.545 1.00 19.53 O
+ATOM 1253 N PRO B 79 21.504 12.381 24.921 1.00 21.26 N
+ATOM 1254 CA PRO B 79 22.667 13.163 24.492 1.00 20.80 C
+ATOM 1255 C PRO B 79 22.333 14.405 23.698 1.00 19.43 C
+ATOM 1256 O PRO B 79 22.890 14.609 22.623 1.00 23.49 O
+ATOM 1257 CB PRO B 79 23.405 12.163 23.599 1.00 22.39 C
+ATOM 1258 CG PRO B 79 22.341 11.258 23.043 1.00 22.04 C
+ATOM 1259 CD PRO B 79 21.314 11.164 24.110 1.00 21.55 C
+ATOM 1260 N THR B 80 21.497 15.273 24.249 1.00 19.10 N
+ATOM 1261 CA THR B 80 21.259 16.584 23.656 1.00 17.95 C
+ATOM 1262 C THR B 80 22.445 17.517 23.877 1.00 15.74 C
+ATOM 1263 O THR B 80 23.121 17.492 24.910 1.00 15.82 O
+ATOM 1264 CB THR B 80 19.992 17.216 24.287 1.00 15.84 C
+ATOM 1265 OG1 THR B 80 19.838 18.546 23.787 1.00 15.72 O
+ATOM 1266 CG2 THR B 80 20.096 17.377 25.792 1.00 17.11 C
+ATOM 1267 N PRO B 81 22.772 18.383 22.934 1.00 17.93 N
+ATOM 1268 CA PRO B 81 23.836 19.386 23.130 1.00 17.81 C
+ATOM 1269 C PRO B 81 23.480 20.435 24.164 1.00 17.25 C
+ATOM 1270 O PRO B 81 24.334 21.172 24.639 1.00 21.32 O
+ATOM 1271 CB PRO B 81 23.921 20.096 21.755 1.00 21.06 C
+ATOM 1272 CG PRO B 81 23.364 19.061 20.804 1.00 22.81 C
+ATOM 1273 CD PRO B 81 22.204 18.453 21.567 1.00 20.51 C
+ATOM 1274 N ALA B 82 22.195 20.532 24.515 1.00 16.43 N
+ATOM 1275 CA ALA B 82 21.783 21.555 25.474 1.00 15.41 C
+ATOM 1276 C ALA B 82 20.486 21.183 26.192 1.00 14.43 C
+ATOM 1277 O ALA B 82 19.663 20.528 25.552 1.00 16.06 O
+ATOM 1278 CB ALA B 82 21.527 22.876 24.769 1.00 17.95 C
+ATOM 1279 N ASN B 83 20.314 21.617 27.440 1.00 13.33 N
+ATOM 1280 CA ASN B 83 19.018 21.425 28.094 1.00 11.47 C
+ATOM 1281 C ASN B 83 17.946 22.307 27.472 1.00 12.49 C
+ATOM 1282 O ASN B 83 18.205 23.533 27.369 1.00 12.49 O
+ATOM 1283 CB ASN B 83 19.128 21.756 29.581 1.00 13.02 C
+ATOM 1284 CG ASN B 83 20.045 20.800 30.322 1.00 13.58 C
+ATOM 1285 OD1 ASN B 83 20.190 19.634 29.955 1.00 17.17 O
+ATOM 1286 ND2 ASN B 83 20.647 21.329 31.366 1.00 15.50 N
+ATOM 1287 N ILE B 84 16.821 21.745 27.053 1.00 10.42 N
+ATOM 1288 CA ILE B 84 15.808 22.502 26.313 1.00 10.85 C
+ATOM 1289 C ILE B 84 14.462 22.319 26.952 1.00 10.55 C
+ATOM 1290 O ILE B 84 14.078 21.178 27.230 1.00 12.83 O
+ATOM 1291 CB ILE B 84 15.744 22.004 24.833 1.00 16.53 C
+ATOM 1292 CG1 ILE B 84 17.047 22.433 24.089 1.00 18.59 C
+ATOM 1293 CG2 ILE B 84 14.521 22.412 24.074 1.00 21.32 C
+ATOM 1294 CD1 ILE B 84 17.299 21.509 22.909 1.00 22.11 C
+ATOM 1295 N ILE B 85 13.776 23.436 27.203 1.00 10.91 N
+ATOM 1296 CA ILE B 85 12.384 23.357 27.700 1.00 9.74 C
+ATOM 1297 C ILE B 85 11.468 23.610 26.531 1.00 9.97 C
+ATOM 1298 O ILE B 85 11.536 24.724 25.943 1.00 11.70 O
+ATOM 1299 CB ILE B 85 12.194 24.384 28.826 1.00 11.16 C
+ATOM 1300 CG1 ILE B 85 13.217 24.301 29.983 1.00 12.08 C
+ATOM 1301 CG2 ILE B 85 10.751 24.343 29.333 1.00 11.74 C
+ATOM 1302 CD1 ILE B 85 13.325 22.892 30.582 1.00 14.73 C
+ATOM 1303 N GLY B 86 10.686 22.596 26.142 1.00 9.56 N
+ATOM 1304 CA GLY B 86 9.874 22.699 24.948 1.00 10.84 C
+ATOM 1305 C GLY B 86 8.413 22.991 25.256 1.00 9.82 C
+ATOM 1306 O GLY B 86 8.053 23.257 26.422 1.00 11.23 O
+ATOM 1307 N ARG B 87 7.594 22.963 24.206 1.00 9.88 N
+ATOM 1308 CA ARG B 87 6.220 23.438 24.351 1.00 10.25 C
+ATOM 1309 C ARG B 87 5.426 22.620 25.356 1.00 10.46 C
+ATOM 1310 O ARG B 87 4.503 23.228 25.954 1.00 12.69 O
+ATOM 1311 CB ARG B 87 5.461 23.493 23.009 1.00 11.69 C
+ATOM 1312 CG ARG B 87 6.084 24.506 22.027 1.00 11.36 C
+ATOM 1313 CD ARG B 87 5.256 24.644 20.733 1.00 12.14 C
+ATOM 1314 NE ARG B 87 5.365 23.403 19.954 1.00 12.70 N
+ATOM 1315 CZ ARG B 87 4.406 22.479 19.970 1.00 13.02 C
+ATOM 1316 NH1 ARG B 87 3.261 22.674 20.668 1.00 14.76 N
+ATOM 1317 NH2 ARG B 87 4.512 21.333 19.278 1.00 15.84 N
+ATOM 1318 N ASN B 88 5.757 21.345 25.590 1.00 10.70 N
+ATOM 1319 CA ASN B 88 4.950 20.591 26.576 1.00 11.60 C
+ATOM 1320 C ASN B 88 4.976 21.258 27.942 1.00 12.54 C
+ATOM 1321 O ASN B 88 3.975 21.275 28.681 1.00 14.21 O
+ATOM 1322 CB ASN B 88 5.467 19.152 26.592 1.00 13.18 C
+ATOM 1323 CG ASN B 88 6.808 18.963 27.277 1.00 12.37 C
+ATOM 1324 OD1 ASN B 88 7.754 19.654 26.850 1.00 13.30 O
+ATOM 1325 ND2 ASN B 88 6.879 18.063 28.260 1.00 13.28 N
+ATOM 1326 N LEU B 89 6.151 21.809 28.318 1.00 11.38 N
+ATOM 1327 CA LEU B 89 6.224 22.500 29.606 1.00 11.53 C
+ATOM 1328 C LEU B 89 6.045 24.009 29.489 1.00 11.66 C
+ATOM 1329 O LEU B 89 5.565 24.607 30.442 1.00 13.46 O
+ATOM 1330 CB LEU B 89 7.576 22.162 30.286 1.00 13.46 C
+ATOM 1331 CG LEU B 89 7.778 20.683 30.625 1.00 13.75 C
+ATOM 1332 CD1 LEU B 89 9.081 20.511 31.417 1.00 16.43 C
+ATOM 1333 CD2 LEU B 89 6.584 20.044 31.309 1.00 19.66 C
+ATOM 1334 N LEU B 90 6.376 24.644 28.366 1.00 11.50 N
+ATOM 1335 CA LEU B 90 6.092 26.065 28.225 1.00 11.47 C
+ATOM 1336 C LEU B 90 4.595 26.325 28.334 1.00 12.95 C
+ATOM 1337 O LEU B 90 4.197 27.346 28.875 1.00 13.74 O
+ATOM 1338 CB LEU B 90 6.602 26.573 26.876 1.00 11.93 C
+ATOM 1339 CG LEU B 90 8.130 26.560 26.704 1.00 12.22 C
+ATOM 1340 CD1 LEU B 90 8.491 26.908 25.255 1.00 13.84 C
+ATOM 1341 CD2 LEU B 90 8.809 27.484 27.681 1.00 15.19 C
+ATOM 1342 N THR B 91 3.741 25.440 27.798 1.00 12.58 N
+ATOM 1343 CA THR B 91 2.299 25.642 27.943 1.00 13.36 C
+ATOM 1344 C THR B 91 1.899 25.464 29.419 1.00 14.34 C
+ATOM 1345 O THR B 91 1.010 26.175 29.888 1.00 17.85 O
+ATOM 1346 CB THR B 91 1.459 24.664 27.115 1.00 14.17 C
+ATOM 1347 OG1 THR B 91 1.896 23.307 27.394 1.00 16.73 O
+ATOM 1348 CG2 THR B 91 1.568 24.908 25.631 1.00 12.88 C
+ATOM 1349 N GLN B 92 2.480 24.558 30.170 1.00 14.41 N
+ATOM 1350 CA GLN B 92 2.160 24.399 31.610 1.00 16.76 C
+ATOM 1351 C GLN B 92 2.492 25.655 32.419 1.00 17.64 C
+ATOM 1352 O GLN B 92 1.818 25.918 33.411 1.00 25.98 O
+ATOM 1353 CB GLN B 92 2.890 23.215 32.248 1.00 15.58 C
+ATOM 1354 CG GLN B 92 2.207 21.898 31.911 1.00 15.97 C
+ATOM 1355 CD GLN B 92 2.625 20.766 32.808 1.00 15.21 C
+ATOM 1356 OE1 GLN B 92 2.927 20.965 33.997 1.00 16.56 O
+ATOM 1357 NE2 GLN B 92 2.644 19.540 32.278 1.00 15.61 N
+ATOM 1358 N ILE B 93 3.519 26.427 32.038 1.00 16.83 N
+ATOM 1359 CA ILE B 93 3.820 27.640 32.801 1.00 16.77 C
+ATOM 1360 C ILE B 93 3.198 28.893 32.190 1.00 17.85 C
+ATOM 1361 O ILE B 93 3.476 30.014 32.625 1.00 22.21 O
+ATOM 1362 CB ILE B 93 5.333 27.764 32.938 1.00 18.57 C
+ATOM 1363 CG1 ILE B 93 6.022 28.088 31.601 1.00 18.21 C
+ATOM 1364 CG2 ILE B 93 5.984 26.529 33.535 1.00 20.43 C
+ATOM 1365 CD1 ILE B 93 7.508 28.363 31.773 1.00 18.49 C
+ATOM 1366 N GLY B 94 2.320 28.710 31.203 1.00 17.73 N
+ATOM 1367 CA GLY B 94 1.521 29.751 30.587 1.00 17.50 C
+ATOM 1368 C GLY B 94 2.300 30.679 29.677 1.00 14.87 C
+ATOM 1369 O GLY B 94 1.920 31.847 29.538 1.00 20.22 O
+ATOM 1370 N ALA B 95 3.358 30.182 29.041 1.00 15.50 N
+ATOM 1371 CA ALA B 95 4.174 31.041 28.186 1.00 15.09 C
+ATOM 1372 C ALA B 95 3.554 31.270 26.815 1.00 14.01 C
+ATOM 1373 O ALA B 95 3.005 30.342 26.242 1.00 15.73 O
+ATOM 1374 CB ALA B 95 5.566 30.402 27.979 1.00 13.76 C
+ATOM 1375 N THR B 96 3.736 32.495 26.312 1.00 14.84 N
+ATOM 1376 CA THR B 96 3.276 32.877 24.994 1.00 15.69 C
+ATOM 1377 C THR B 96 4.386 33.653 24.302 1.00 14.06 C
+ATOM 1378 O THR B 96 5.246 34.236 24.987 1.00 16.95 O
+ATOM 1379 CB THR B 96 1.991 33.753 24.995 1.00 15.34 C
+ATOM 1380 OG1 THR B 96 2.161 34.914 25.808 1.00 18.05 O
+ATOM 1381 CG2 THR B 96 0.816 32.973 25.547 1.00 19.38 C
+ATOM 1382 N LEU B 97 4.332 33.638 22.985 1.00 14.53 N
+ATOM 1383 CA LEU B 97 5.136 34.547 22.160 1.00 15.23 C
+ATOM 1384 C LEU B 97 4.340 35.787 21.804 1.00 16.87 C
+ATOM 1385 O LEU B 97 3.154 35.686 21.479 1.00 20.01 O
+ATOM 1386 CB LEU B 97 5.547 33.826 20.889 1.00 18.06 C
+ATOM 1387 CG LEU B 97 6.842 33.049 20.840 1.00 21.74 C
+ATOM 1388 CD1 LEU B 97 6.932 32.302 19.513 1.00 25.21 C
+ATOM 1389 CD2 LEU B 97 8.030 33.988 21.072 1.00 21.91 C
+ATOM 1390 N ASN B 98 4.985 36.963 21.888 1.00 16.25 N
+ATOM 1391 CA ASN B 98 4.246 38.195 21.653 1.00 17.28 C
+ATOM 1392 C ASN B 98 5.065 39.157 20.818 1.00 17.36 C
+ATOM 1393 O ASN B 98 6.240 39.384 21.089 1.00 17.43 O
+ATOM 1394 CB ASN B 98 3.930 38.918 22.973 1.00 18.55 C
+ATOM 1395 CG ASN B 98 2.943 38.104 23.793 1.00 20.25 C
+ATOM 1396 OD1 ASN B 98 1.729 38.356 23.839 1.00 24.68 O
+ATOM 1397 ND2 ASN B 98 3.497 37.108 24.449 1.00 18.98 N
+ATOM 1398 N PHE B 99 4.379 39.755 19.828 1.00 20.63 N
+ATOM 1399 CA PHE B 99 5.012 40.810 19.060 1.00 22.57 C
+ATOM 1400 C PHE B 99 3.951 41.715 18.431 1.00 24.05 C
+ATOM 1401 O PHE B 99 4.304 42.683 17.739 1.00 27.48 O
+ATOM 1402 CB PHE B 99 5.977 40.266 17.980 1.00 24.60 C
+ATOM 1403 CG PHE B 99 5.418 39.288 16.964 1.00 26.81 C
+ATOM 1404 CD1 PHE B 99 5.365 37.934 17.241 1.00 27.56 C
+ATOM 1405 CD2 PHE B 99 4.958 39.772 15.742 1.00 29.11 C
+ATOM 1406 CE1 PHE B 99 4.852 37.059 16.289 1.00 30.24 C
+ATOM 1407 CE2 PHE B 99 4.413 38.905 14.798 1.00 31.17 C
+ATOM 1408 CZ PHE B 99 4.345 37.549 15.092 1.00 32.06 C
+ATOM 1409 OXT PHE B 99 2.741 41.475 18.648 1.00 33.55 O
+TER 1410 PHE B 99
+END
diff --git a/modelling/tests/data/2aoh-1_cut_A.fasta b/modelling/tests/data/2aoh-1_cut_A.fasta
new file mode 100644
index 0000000000000000000000000000000000000000..1260c72085352cf344ed2d7fd6ed99dba2dfcc6d
--- /dev/null
+++ b/modelling/tests/data/2aoh-1_cut_A.fasta
@@ -0,0 +1,4 @@
+>trg
+PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPANIIGRNLLTQIGATLNF
+>A
+PQITL------TIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPANIIGRNLLTQIGATLNF
diff --git a/modelling/tests/data/2aoh-1_cut_B.fasta b/modelling/tests/data/2aoh-1_cut_B.fasta
new file mode 100644
index 0000000000000000000000000000000000000000..5083859cb889ed75e0d2bf539940d92cd62f08f4
--- /dev/null
+++ b/modelling/tests/data/2aoh-1_cut_B.fasta
@@ -0,0 +1,4 @@
+>trg
+PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPANIIGRNLLTQIGATLNF
+>B
+PQITLWKRPLVTIKIG------LLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPANIIGRNLLTQIGATLNF
diff --git a/modelling/tests/data/5d52-1.pdb b/modelling/tests/data/5d52-1.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..8723395a33c333b9b9fbf8888c6fbf320ffff12d
--- /dev/null
+++ b/modelling/tests/data/5d52-1.pdb
@@ -0,0 +1,456 @@
+ATOM 1 N GLY A 1 -7.246 -25.805 8.018 0.96 37.54 N
+ATOM 2 CA GLY A 1 -8.247 -25.692 6.968 0.96 35.24 C
+ATOM 3 C GLY A 1 -8.086 -24.380 6.215 0.96 34.35 C
+ATOM 4 O GLY A 1 -6.997 -23.786 6.239 0.96 26.21 O
+ATOM 5 N ILE A 2 -9.153 -23.913 5.562 1.00 24.74 N
+ATOM 6 CA ILE A 2 -9.013 -22.752 4.695 1.00 25.20 C
+ATOM 7 C ILE A 2 -8.723 -21.489 5.517 1.00 21.50 C
+ATOM 8 O ILE A 2 -8.013 -20.586 5.061 1.00 22.80 O
+ATOM 9 CB ILE A 2 -10.262 -22.547 3.797 1.00 28.55 C
+ATOM 10 CG1 ILE A 2 -9.993 -21.463 2.751 1.00 20.96 C
+ATOM 11 CG2 ILE A 2 -11.525 -22.259 4.637 1.00 27.38 C
+ATOM 12 CD1 ILE A 2 -11.131 -21.307 1.741 1.00 28.43 C
+ATOM 13 N VAL A 3 -9.237 -21.432 6.741 1.00 22.64 N
+ATOM 14 CA VAL A 3 -8.984 -20.258 7.569 1.00 24.79 C
+ATOM 15 C VAL A 3 -7.485 -20.141 7.917 1.00 27.72 C
+ATOM 16 O VAL A 3 -6.905 -19.050 7.880 1.00 26.67 O
+ATOM 17 CB VAL A 3 -9.823 -20.298 8.860 1.00 32.00 C
+ATOM 18 CG1 VAL A 3 -9.343 -19.217 9.821 1.00 25.15 C
+ATOM 19 CG2 VAL A 3 -11.312 -20.148 8.506 1.00 29.09 C
+ATOM 20 N GLU A 4 -6.865 -21.277 8.243 0.86 26.07 N
+ATOM 21 CA GLU A 4 -5.448 -21.291 8.593 1.00 30.76 C
+ATOM 22 C GLU A 4 -4.582 -20.890 7.400 1.00 28.51 C
+ATOM 23 O GLU A 4 -3.628 -20.126 7.569 1.00 28.45 O
+ATOM 24 CB GLU A 4 -5.028 -22.671 9.103 1.00 31.29 C
+ATOM 25 CG GLU A 4 -5.543 -22.997 10.506 1.00 44.14 C
+ATOM 26 CD GLU A 4 -7.026 -23.399 10.550 1.00 58.81 C
+ATOM 27 OE1 GLU A 4 -7.598 -23.809 9.507 1.00 38.93 O
+ATOM 28 OE2 GLU A 4 -7.621 -23.309 11.649 1.00 67.91 O
+ATOM 29 N GLN A 5 -4.928 -21.395 6.212 0.96 22.52 N
+ATOM 30 CA GLN A 5 -4.136 -21.143 4.991 0.96 21.52 C
+ATOM 31 C GLN A 5 -4.350 -19.754 4.349 0.96 27.08 C
+ATOM 32 O GLN A 5 -3.428 -19.224 3.712 0.96 22.00 O
+ATOM 33 CB GLN A 5 -4.422 -22.218 3.930 0.96 23.76 C
+ATOM 34 CG GLN A 5 -4.170 -23.658 4.386 0.96 34.88 C
+ATOM 35 CD GLN A 5 -2.779 -23.854 5.026 0.96 44.17 C
+ATOM 36 OE1 GLN A 5 -1.772 -23.334 4.535 0.96 33.43 O
+ATOM 37 NE2 GLN A 5 -2.729 -24.607 6.127 0.96 37.57 N
+ATOM 38 N CYS A 6 -5.545 -19.168 4.499 1.00 20.27 N
+ATOM 39 CA CYS A 6 -5.880 -17.943 3.760 1.00 17.44 C
+ATOM 40 C CYS A 6 -6.191 -16.722 4.637 1.00 20.99 C
+ATOM 41 O CYS A 6 -6.101 -15.583 4.164 1.00 18.89 O
+ATOM 42 CB CYS A 6 -7.068 -18.228 2.819 1.00 16.96 C
+ATOM 43 SG CYS A 6 -6.553 -19.131 1.299 1.00 20.38 S
+ATOM 44 N CYS A 7 -6.533 -16.953 5.905 1.00 19.70 N
+ATOM 45 CA CYS A 7 -6.858 -15.855 6.825 1.00 20.84 C
+ATOM 46 C CYS A 7 -5.674 -15.560 7.759 1.00 22.04 C
+ATOM 47 O CYS A 7 -5.130 -14.456 7.738 1.00 23.33 O
+ATOM 48 CB CYS A 7 -8.129 -16.177 7.641 1.00 19.42 C
+ATOM 49 SG CYS A 7 -8.552 -14.876 8.889 1.00 24.22 S
+ATOM 50 N THR A 8 -5.253 -16.547 8.555 1.00 24.44 N
+ATOM 51 CA THR A 8 -4.107 -16.403 9.457 0.46 26.28 C
+ATOM 52 C THR A 8 -2.791 -16.273 8.687 1.00 25.99 C
+ATOM 53 O THR A 8 -1.855 -15.617 9.127 0.81 30.52 O
+ATOM 54 CB THR A 8 -4.005 -17.607 10.422 0.46 28.67 C
+ATOM 55 OG1 THR A 8 -5.298 -17.904 10.960 0.46 25.15 O
+ATOM 56 CG2 THR A 8 -3.036 -17.308 11.557 0.46 29.64 C
+ATOM 57 N SER A 9 -2.707 -16.932 7.530 1.00 23.68 N
+ATOM 58 CA SER A 9 -1.562 -16.788 6.626 0.36 24.87 C
+ATOM 59 C SER A 9 -2.018 -16.244 5.269 0.72 25.08 C
+ATOM 60 O SER A 9 -3.220 -16.115 5.020 0.93 22.22 O
+ATOM 61 CB SER A 9 -0.841 -18.128 6.442 0.36 29.93 C
+ATOM 62 OG SER A 9 -0.548 -18.726 7.692 0.36 30.44 O
+ATOM 63 N ILE A 10 -1.074 -15.947 4.376 1.00 21.11 N
+ATOM 64 CA ILE A 10 -1.440 -15.317 3.104 1.00 21.12 C
+ATOM 65 C ILE A 10 -2.008 -16.342 2.130 1.00 22.73 C
+ATOM 66 O ILE A 10 -1.445 -17.413 1.971 1.00 21.82 O
+ATOM 67 CB ILE A 10 -0.241 -14.599 2.465 1.00 25.34 C
+ATOM 68 CG1 ILE A 10 0.225 -13.471 3.387 1.00 24.34 C
+ATOM 69 CG2 ILE A 10 -0.596 -14.042 1.084 1.00 21.17 C
+ATOM 70 CD1 ILE A 10 1.573 -12.896 2.971 1.00 31.56 C
+ATOM 71 N CYS A 11 -3.140 -16.007 1.513 0.97 19.94 N
+ATOM 72 CA CYS A 11 -3.841 -16.920 0.610 0.97 17.48 C
+ATOM 73 C CYS A 11 -3.111 -17.052 -0.743 0.97 20.82 C
+ATOM 74 O CYS A 11 -2.166 -16.321 -1.014 0.97 19.87 O
+ATOM 75 CB CYS A 11 -5.278 -16.421 0.389 0.97 17.86 C
+ATOM 76 SG CYS A 11 -6.469 -17.697 -0.092 0.97 21.54 S
+ATOM 77 N SER A 12 -3.568 -17.972 -1.595 1.00 20.07 N
+ATOM 78 CA SER A 12 -3.051 -18.076 -2.968 1.00 17.86 C
+ATOM 79 C SER A 12 -4.117 -18.666 -3.883 1.00 19.04 C
+ATOM 80 O SER A 12 -5.026 -19.324 -3.406 1.00 16.35 O
+ATOM 81 CB SER A 12 -1.808 -18.954 -3.004 1.00 23.72 C
+ATOM 82 OG SER A 12 -2.125 -20.327 -2.793 1.00 21.65 O
+ATOM 83 N LEU A 13 -3.977 -18.474 -5.191 1.00 17.89 N
+ATOM 84 CA LEU A 13 -4.988 -18.979 -6.140 1.00 16.11 C
+ATOM 85 C LEU A 13 -5.053 -20.506 -6.123 1.00 19.21 C
+ATOM 86 O LEU A 13 -6.133 -21.104 -6.193 1.00 17.40 O
+ATOM 87 CB LEU A 13 -4.680 -18.477 -7.555 1.00 16.01 C
+ATOM 88 CG LEU A 13 -5.641 -18.927 -8.656 1.00 18.23 C
+ATOM 89 CD1 LEU A 13 -7.055 -18.503 -8.331 1.00 19.39 C
+ATOM 90 CD2 LEU A 13 -5.198 -18.324 -9.978 1.00 17.70 C
+ATOM 91 N TYR A 14 -3.883 -21.128 -6.020 0.94 19.87 N
+ATOM 92 CA TYR A 14 -3.771 -22.577 -5.929 0.94 19.85 C
+ATOM 93 C TYR A 14 -4.663 -23.125 -4.824 0.94 24.26 C
+ATOM 94 O TYR A 14 -5.420 -24.078 -5.029 0.94 23.88 O
+ATOM 95 CB TYR A 14 -2.313 -22.960 -5.660 0.94 27.85 C
+ATOM 96 CG TYR A 14 -2.060 -24.448 -5.686 0.94 33.53 C
+ATOM 97 CD1 TYR A 14 -1.423 -25.049 -6.778 0.94 34.32 C
+ATOM 98 CD2 TYR A 14 -2.438 -25.252 -4.614 0.94 30.29 C
+ATOM 99 CE1 TYR A 14 -1.197 -26.423 -6.798 0.94 32.43 C
+ATOM 100 CE2 TYR A 14 -2.228 -26.611 -4.626 0.94 34.32 C
+ATOM 101 CZ TYR A 14 -1.602 -27.195 -5.708 0.94 36.66 C
+ATOM 102 OH TYR A 14 -1.400 -28.555 -5.695 0.94 51.30 O
+ATOM 103 N GLN A 15 -4.550 -22.523 -3.636 0.97 18.73 N
+ATOM 104 CA GLN A 15 -5.325 -22.967 -2.472 0.97 25.24 C
+ATOM 105 C GLN A 15 -6.827 -22.693 -2.586 0.97 20.08 C
+ATOM 106 O GLN A 15 -7.648 -23.550 -2.232 0.97 19.68 O
+ATOM 107 CB GLN A 15 -4.779 -22.305 -1.202 0.97 22.47 C
+ATOM 108 CG GLN A 15 -3.415 -22.821 -0.827 0.97 25.71 C
+ATOM 109 CD GLN A 15 -3.491 -24.235 -0.323 0.97 44.45 C
+ATOM 110 OE1 GLN A 15 -4.384 -24.566 0.461 0.97 44.27 O
+ATOM 111 NE2 GLN A 15 -2.569 -25.091 -0.781 0.97 37.81 N
+ATOM 112 N LEU A 16 -7.197 -21.516 -3.084 1.00 16.17 N
+ATOM 113 CA LEU A 16 -8.624 -21.223 -3.244 1.00 16.25 C
+ATOM 114 C LEU A 16 -9.322 -22.222 -4.179 1.00 19.04 C
+ATOM 115 O LEU A 16 -10.435 -22.677 -3.903 1.00 18.54 O
+ATOM 116 CB LEU A 16 -8.830 -19.804 -3.791 1.00 20.87 C
+ATOM 117 CG LEU A 16 -8.671 -18.672 -2.792 1.00 21.02 C
+ATOM 118 CD1 LEU A 16 -8.591 -17.359 -3.564 1.00 21.88 C
+ATOM 119 CD2 LEU A 16 -9.830 -18.660 -1.808 1.00 21.62 C
+ATOM 120 N GLU A 17 -8.671 -22.566 -5.294 1.00 18.89 N
+ATOM 121 CA GLU A 17 -9.323 -23.426 -6.278 1.00 17.92 C
+ATOM 122 C GLU A 17 -9.545 -24.839 -5.719 1.00 19.49 C
+ATOM 123 O GLU A 17 -10.379 -25.569 -6.236 1.00 21.45 O
+ATOM 124 CB GLU A 17 -8.527 -23.472 -7.589 1.00 15.48 C
+ATOM 125 CG GLU A 17 -8.766 -22.246 -8.472 1.00 15.89 C
+ATOM 126 CD GLU A 17 -8.300 -22.442 -9.924 1.00 25.52 C
+ATOM 127 OE1 GLU A 17 -7.327 -23.202 -10.174 1.00 20.98 O
+ATOM 128 OE2 GLU A 17 -8.904 -21.829 -10.822 1.00 21.91 O
+ATOM 129 N ASN A 18 -8.809 -25.217 -4.675 1.00 15.93 N
+ATOM 130 CA ASN A 18 -9.064 -26.513 -4.030 1.00 21.51 C
+ATOM 131 C ASN A 18 -10.461 -26.595 -3.419 1.00 26.23 C
+ATOM 132 O ASN A 18 -10.945 -27.694 -3.124 1.00 25.14 O
+ATOM 133 CB ASN A 18 -8.031 -26.787 -2.948 1.00 20.06 C
+ATOM 134 CG ASN A 18 -6.669 -27.196 -3.526 1.00 26.37 C
+ATOM 135 OD1 ASN A 18 -6.573 -27.671 -4.666 1.00 28.17 O
+ATOM 136 ND2 ASN A 18 -5.618 -27.007 -2.740 1.00 31.83 N
+ATOM 137 N TYR A 19 -11.096 -25.443 -3.195 1.00 20.00 N
+ATOM 138 CA TYR A 19 -12.421 -25.438 -2.554 1.00 23.06 C
+ATOM 139 C TYR A 19 -13.574 -25.163 -3.536 1.00 27.23 C
+ATOM 140 O TYR A 19 -14.733 -25.035 -3.120 1.00 23.44 O
+ATOM 141 CB TYR A 19 -12.440 -24.427 -1.398 1.00 22.03 C
+ATOM 142 CG TYR A 19 -11.516 -24.826 -0.270 1.00 23.81 C
+ATOM 143 CD1 TYR A 19 -10.174 -24.461 -0.284 1.00 26.32 C
+ATOM 144 CD2 TYR A 19 -11.973 -25.617 0.789 1.00 33.38 C
+ATOM 145 CE1 TYR A 19 -9.323 -24.838 0.729 1.00 26.07 C
+ATOM 146 CE2 TYR A 19 -11.130 -26.000 1.809 1.00 28.72 C
+ATOM 147 CZ TYR A 19 -9.805 -25.616 1.768 1.00 32.20 C
+ATOM 148 OH TYR A 19 -8.948 -25.980 2.775 1.00 39.65 O
+ATOM 149 N CYS A 20 -13.274 -25.068 -4.835 0.96 19.60 N
+ATOM 150 CA CYS A 20 -14.343 -25.004 -5.844 0.96 19.26 C
+ATOM 151 C CYS A 20 -14.985 -26.380 -5.998 0.96 27.17 C
+ATOM 152 O CYS A 20 -14.325 -27.392 -5.747 0.96 29.22 O
+ATOM 153 CB CYS A 20 -13.818 -24.533 -7.204 0.96 23.22 C
+ATOM 154 SG CYS A 20 -13.010 -22.932 -7.224 0.96 19.45 S
+ATOM 155 N ASN A 21 -16.248 -26.433 -6.415 0.91 23.02 N
+ATOM 156 CA ASN A 21 -16.884 -27.735 -6.696 0.91 30.01 C
+ATOM 157 C ASN A 21 -16.483 -28.275 -8.055 0.91 35.48 C
+ATOM 158 O ASN A 21 -15.883 -27.596 -8.894 0.91 36.19 O
+ATOM 159 CB ASN A 21 -18.414 -27.662 -6.658 0.91 27.31 C
+ATOM 160 CG ASN A 21 -18.951 -27.265 -5.310 0.91 32.14 C
+ATOM 161 OD1 ASN A 21 -18.528 -27.784 -4.282 0.91 37.42 O
+ATOM 162 ND2 ASN A 21 -19.891 -26.324 -5.305 0.91 34.73 N
+ATOM 163 OXT ASN A 21 -16.796 -29.422 -8.345 0.91 45.73 O
+TER 164 ASN A 21
+ATOM 165 N PHE B 1 -6.420 -9.634 -6.004 0.93 36.49 N
+ATOM 166 CA PHE B 1 -7.262 -9.832 -4.837 0.93 36.09 C
+ATOM 167 C PHE B 1 -7.081 -11.183 -4.101 0.93 33.51 C
+ATOM 168 O PHE B 1 -7.674 -11.370 -3.032 0.93 34.32 O
+ATOM 169 CB PHE B 1 -8.745 -9.665 -5.234 0.93 39.69 C
+ATOM 170 CG PHE B 1 -9.245 -10.680 -6.233 0.93 31.23 C
+ATOM 171 CD1 PHE B 1 -10.269 -11.541 -5.905 0.93 36.81 C
+ATOM 172 CD2 PHE B 1 -8.697 -10.772 -7.490 0.93 35.99 C
+ATOM 173 CE1 PHE B 1 -10.733 -12.467 -6.821 0.93 33.18 C
+ATOM 174 CE2 PHE B 1 -9.154 -11.707 -8.402 0.93 34.35 C
+ATOM 175 CZ PHE B 1 -10.176 -12.544 -8.066 0.93 27.69 C
+ATOM 176 N VAL B 2 -6.287 -12.114 -4.638 1.00 23.59 N
+ATOM 177 CA VAL B 2 -6.165 -13.419 -3.985 1.00 22.21 C
+ATOM 178 C VAL B 2 -4.923 -13.548 -3.088 1.00 23.32 C
+ATOM 179 O VAL B 2 -4.920 -14.333 -2.141 1.00 24.29 O
+ATOM 180 CB VAL B 2 -6.151 -14.570 -4.999 1.00 28.74 C
+ATOM 181 CG1 VAL B 2 -7.514 -14.665 -5.719 1.00 28.20 C
+ATOM 182 CG2 VAL B 2 -5.023 -14.390 -6.014 1.00 31.47 C
+ATOM 183 N ASN B 3 -3.876 -12.782 -3.374 0.97 21.56 N
+ATOM 184 CA ASN B 3 -2.614 -12.961 -2.644 0.97 20.38 C
+ATOM 185 C ASN B 3 -2.500 -12.038 -1.417 0.97 25.47 C
+ATOM 186 O ASN B 3 -1.593 -11.211 -1.325 0.97 23.49 O
+ATOM 187 CB ASN B 3 -1.440 -12.741 -3.601 0.97 22.47 C
+ATOM 188 CG ASN B 3 -1.429 -13.768 -4.723 0.97 26.59 C
+ATOM 189 OD1 ASN B 3 -1.716 -13.442 -5.885 0.97 31.36 O
+ATOM 190 ND2 ASN B 3 -1.157 -15.006 -4.374 0.97 21.03 N
+ATOM 191 N GLN B 4 -3.426 -12.198 -0.473 0.93 21.56 N
+ATOM 192 CA GLN B 4 -3.441 -11.400 0.764 0.93 19.85 C
+ATOM 193 C GLN B 4 -4.135 -12.198 1.888 0.93 21.71 C
+ATOM 194 O GLN B 4 -4.559 -13.350 1.672 0.93 18.59 O
+ATOM 195 CB GLN B 4 -4.156 -10.071 0.522 0.93 22.50 C
+ATOM 196 CG GLN B 4 -5.586 -10.273 0.077 0.93 20.79 C
+ATOM 197 CD GLN B 4 -6.286 -8.965 -0.209 0.93 34.77 C
+ATOM 198 OE1 GLN B 4 -6.597 -8.213 0.710 0.93 44.38 O
+ATOM 199 NE2 GLN B 4 -6.534 -8.685 -1.480 0.93 33.92 N
+ATOM 200 N HIS B 5 -4.208 -11.622 3.089 0.97 18.56 N
+ATOM 201 CA HIS B 5 -4.977 -12.246 4.165 0.97 17.98 C
+ATOM 202 C HIS B 5 -6.464 -12.017 3.864 0.97 21.81 C
+ATOM 203 O HIS B 5 -6.893 -10.857 3.696 0.97 20.05 O
+ATOM 204 CB HIS B 5 -4.639 -11.648 5.544 0.97 18.65 C
+ATOM 205 CG HIS B 5 -3.219 -11.837 5.971 0.97 23.46 C
+ATOM 206 ND1 HIS B 5 -2.791 -12.939 6.687 0.97 23.34 N
+ATOM 207 CD2 HIS B 5 -2.133 -11.040 5.830 0.97 24.37 C
+ATOM 208 CE1 HIS B 5 -1.499 -12.831 6.933 0.97 25.19 C
+ATOM 209 NE2 HIS B 5 -1.073 -11.692 6.420 0.97 26.12 N
+ATOM 210 N LEU B 6 -7.231 -13.103 3.778 1.00 19.52 N
+ATOM 211 CA LEU B 6 -8.671 -13.043 3.457 1.00 18.17 C
+ATOM 212 C LEU B 6 -9.449 -13.694 4.587 1.00 19.14 C
+ATOM 213 O LEU B 6 -9.310 -14.903 4.795 1.00 17.60 O
+ATOM 214 CB LEU B 6 -8.965 -13.775 2.127 1.00 17.61 C
+ATOM 215 CG LEU B 6 -8.286 -13.183 0.886 1.00 18.49 C
+ATOM 216 CD1 LEU B 6 -8.446 -14.113 -0.327 1.00 24.84 C
+ATOM 217 CD2 LEU B 6 -8.838 -11.786 0.602 1.00 24.63 C
+ATOM 218 N CYS B 7 -10.273 -12.918 5.303 0.95 15.25 N
+ATOM 219 CA CYS B 7 -11.034 -13.479 6.436 0.95 17.79 C
+ATOM 220 C CYS B 7 -12.523 -13.124 6.340 0.95 18.72 C
+ATOM 221 O CYS B 7 -12.867 -12.058 5.797 0.95 16.06 O
+ATOM 222 CB CYS B 7 -10.499 -12.950 7.773 0.95 18.51 C
+ATOM 223 SG CYS B 7 -8.694 -13.076 7.988 0.95 23.37 S
+ATOM 224 N GLY B 8 -13.383 -13.990 6.877 1.00 18.08 N
+ATOM 225 CA GLY B 8 -14.805 -13.670 6.974 1.00 20.80 C
+ATOM 226 C GLY B 8 -15.440 -13.401 5.625 1.00 21.43 C
+ATOM 227 O GLY B 8 -15.207 -14.150 4.659 1.00 17.90 O
+ATOM 228 N SER B 9 -16.255 -12.347 5.523 1.00 14.91 N
+ATOM 229 CA SER B 9 -16.961 -12.123 4.260 1.00 15.26 C
+ATOM 230 C SER B 9 -15.999 -11.878 3.092 1.00 16.00 C
+ATOM 231 O SER B 9 -16.358 -12.117 1.935 1.00 15.58 O
+ATOM 232 CB SER B 9 -17.933 -10.936 4.383 1.00 15.39 C
+ATOM 233 OG SER B 9 -17.229 -9.738 4.657 1.00 19.01 O
+ATOM 234 N HIS B 10 -14.798 -11.373 3.393 0.97 13.09 N
+ATOM 235 CA HIS B 10 -13.770 -11.103 2.372 0.97 16.40 C
+ATOM 236 C HIS B 10 -13.272 -12.409 1.708 0.97 15.13 C
+ATOM 237 O HIS B 10 -12.933 -12.441 0.521 0.97 18.10 O
+ATOM 238 CB HIS B 10 -12.570 -10.355 2.997 0.97 19.68 C
+ATOM 239 CG HIS B 10 -12.914 -9.046 3.666 0.97 30.89 C
+ATOM 240 ND1 HIS B 10 -11.966 -8.072 3.926 0.97 35.73 N
+ATOM 241 CD2 HIS B 10 -14.089 -8.551 4.141 0.97 34.99 C
+ATOM 242 CE1 HIS B 10 -12.544 -7.029 4.503 0.97 35.88 C
+ATOM 243 NE2 HIS B 10 -13.832 -7.293 4.648 0.97 34.62 N
+ATOM 244 N LEU B 11 -13.245 -13.489 2.484 1.00 14.69 N
+ATOM 245 CA LEU B 11 -12.812 -14.812 1.994 1.00 13.20 C
+ATOM 246 C LEU B 11 -13.891 -15.427 1.113 1.00 16.15 C
+ATOM 247 O LEU B 11 -13.615 -15.967 0.038 1.00 15.54 O
+ATOM 248 CB LEU B 11 -12.499 -15.741 3.182 1.00 16.61 C
+ATOM 249 CG LEU B 11 -12.031 -17.172 2.868 1.00 18.99 C
+ATOM 250 CD1 LEU B 11 -10.870 -17.140 1.893 1.00 19.21 C
+ATOM 251 CD2 LEU B 11 -11.615 -17.854 4.148 1.00 19.28 C
+ATOM 252 N VAL B 12 -15.142 -15.351 1.574 1.00 14.20 N
+ATOM 253 CA VAL B 12 -16.287 -15.852 0.847 0.53 14.73 C
+ATOM 254 C VAL B 12 -16.409 -15.147 -0.521 1.00 16.13 C
+ATOM 255 O VAL B 12 -16.741 -15.742 -1.555 1.00 15.47 O
+ATOM 256 CB VAL B 12 -17.546 -15.640 1.723 0.53 16.94 C
+ATOM 257 CG1 VAL B 12 -18.729 -16.040 1.019 0.53 16.44 C
+ATOM 258 CG2 VAL B 12 -17.431 -16.432 3.023 0.53 20.51 C
+ATOM 259 N GLU B 13 -16.172 -13.846 -0.509 0.97 15.04 N
+ATOM 260 CA GLU B 13 -16.266 -13.048 -1.723 0.97 15.18 C
+ATOM 261 C GLU B 13 -15.196 -13.523 -2.748 0.97 15.86 C
+ATOM 262 O GLU B 13 -15.471 -13.653 -3.943 0.97 13.25 O
+ATOM 263 CB GLU B 13 -16.095 -11.574 -1.358 0.97 18.68 C
+ATOM 264 CG GLU B 13 -15.659 -10.703 -2.464 0.97 24.81 C
+ATOM 265 CD GLU B 13 -15.722 -9.229 -2.044 0.97 28.82 C
+ATOM 266 OE1 GLU B 13 -16.839 -8.770 -1.672 0.97 22.95 O
+ATOM 267 OE2 GLU B 13 -14.649 -8.567 -2.054 0.97 31.65 O
+ATOM 268 N ALA B 14 -13.981 -13.788 -2.275 1.00 14.38 N
+ATOM 269 CA ALA B 14 -12.920 -14.317 -3.158 1.00 17.39 C
+ATOM 270 C ALA B 14 -13.268 -15.671 -3.752 1.00 15.60 C
+ATOM 271 O ALA B 14 -13.043 -15.882 -4.959 1.00 17.26 O
+ATOM 272 CB ALA B 14 -11.587 -14.402 -2.386 1.00 16.85 C
+ATOM 273 N LEU B 15 -13.774 -16.603 -2.932 1.00 13.12 N
+ATOM 274 CA LEU B 15 -14.236 -17.911 -3.427 1.00 12.70 C
+ATOM 275 C LEU B 15 -15.313 -17.748 -4.490 1.00 17.17 C
+ATOM 276 O LEU B 15 -15.288 -18.408 -5.534 1.00 15.13 O
+ATOM 277 CB LEU B 15 -14.764 -18.787 -2.289 1.00 12.40 C
+ATOM 278 CG LEU B 15 -13.675 -19.392 -1.399 1.00 17.26 C
+ATOM 279 CD1 LEU B 15 -14.261 -19.969 -0.107 1.00 21.09 C
+ATOM 280 CD2 LEU B 15 -12.921 -20.469 -2.136 1.00 18.43 C
+ATOM 281 N TYR B 16 -16.247 -16.839 -4.243 1.00 16.24 N
+ATOM 282 CA TYR B 16 -17.305 -16.534 -5.224 1.00 17.04 C
+ATOM 283 C TYR B 16 -16.754 -16.112 -6.591 1.00 18.67 C
+ATOM 284 O TYR B 16 -17.195 -16.634 -7.618 1.00 16.38 O
+ATOM 285 CB TYR B 16 -18.213 -15.427 -4.684 1.00 14.83 C
+ATOM 286 CG TYR B 16 -19.250 -14.920 -5.670 1.00 15.58 C
+ATOM 287 CD1 TYR B 16 -20.319 -15.715 -6.062 1.00 18.48 C
+ATOM 288 CD2 TYR B 16 -19.175 -13.616 -6.186 1.00 14.61 C
+ATOM 289 CE1 TYR B 16 -21.298 -15.232 -6.984 1.00 17.23 C
+ATOM 290 CE2 TYR B 16 -20.126 -13.123 -7.076 1.00 17.34 C
+ATOM 291 CZ TYR B 16 -21.194 -13.937 -7.483 1.00 19.35 C
+ATOM 292 OH TYR B 16 -22.148 -13.406 -8.365 1.00 18.43 O
+ATOM 293 N LEU B 17 -15.826 -15.149 -6.601 1.00 16.02 N
+ATOM 294 CA LEU B 17 -15.200 -14.645 -7.836 1.00 19.57 C
+ATOM 295 C LEU B 17 -14.354 -15.710 -8.562 1.00 19.74 C
+ATOM 296 O LEU B 17 -14.445 -15.873 -9.790 1.00 21.23 O
+ATOM 297 CB LEU B 17 -14.337 -13.411 -7.508 1.00 19.51 C
+ATOM 298 CG LEU B 17 -15.163 -12.155 -7.165 1.00 21.33 C
+ATOM 299 CD1 LEU B 17 -14.297 -10.976 -6.617 1.00 25.94 C
+ATOM 300 CD2 LEU B 17 -15.988 -11.698 -8.350 1.00 26.36 C
+ATOM 301 N VAL B 18 -13.515 -16.418 -7.817 1.00 15.84 N
+ATOM 302 CA VAL B 18 -12.626 -17.421 -8.409 1.00 17.23 C
+ATOM 303 C VAL B 18 -13.372 -18.642 -8.968 1.00 19.99 C
+ATOM 304 O VAL B 18 -13.064 -19.084 -10.094 1.00 17.76 O
+ATOM 305 CB VAL B 18 -11.574 -17.869 -7.381 1.00 18.75 C
+ATOM 306 CG1 VAL B 18 -10.831 -19.065 -7.871 1.00 22.44 C
+ATOM 307 CG2 VAL B 18 -10.599 -16.689 -7.081 1.00 16.55 C
+ATOM 308 N CYS B 19 -14.330 -19.196 -8.210 0.99 14.89 N
+ATOM 309 CA CYS B 19 -14.948 -20.467 -8.585 0.99 15.89 C
+ATOM 310 C CYS B 19 -16.074 -20.315 -9.612 0.99 20.22 C
+ATOM 311 O CYS B 19 -16.419 -21.274 -10.299 0.99 23.38 O
+ATOM 312 CB CYS B 19 -15.478 -21.198 -7.350 0.99 17.38 C
+ATOM 313 SG CYS B 19 -14.203 -21.653 -6.181 0.99 17.48 S
+ATOM 314 N GLY B 20 -16.655 -19.130 -9.683 0.95 19.47 N
+ATOM 315 CA GLY B 20 -17.634 -18.826 -10.712 0.95 27.43 C
+ATOM 316 C GLY B 20 -18.787 -19.813 -10.726 0.95 26.94 C
+ATOM 317 O GLY B 20 -19.331 -20.154 -9.672 0.95 24.55 O
+ATOM 318 N GLU B 21 -19.145 -20.320 -11.905 1.00 28.20 N
+ATOM 319 CA GLU B 21 -20.389 -21.085 -11.982 1.00 37.10 C
+ATOM 320 C GLU B 21 -20.294 -22.510 -11.417 1.00 28.47 C
+ATOM 321 O GLU B 21 -21.322 -23.168 -11.251 1.00 33.13 O
+ATOM 322 CB GLU B 21 -20.916 -21.112 -13.420 1.00 47.89 C
+ATOM 323 CG GLU B 21 -19.904 -21.495 -14.474 1.00 62.48 C
+ATOM 324 CD GLU B 21 -20.548 -21.644 -15.838 1.00 89.92 C
+ATOM 325 OE1 GLU B 21 -19.821 -21.913 -16.819 1.00 99.96 O
+ATOM 326 OE2 GLU B 21 -21.788 -21.490 -15.923 1.00 87.73 O
+ATOM 327 N ARG B 22 -19.105 -22.990 -11.055 0.99 28.55 N
+ATOM 328 CA ARG B 22 -19.086 -24.312 -10.436 0.99 28.69 C
+ATOM 329 C ARG B 22 -19.336 -24.252 -8.925 0.99 29.34 C
+ATOM 330 O ARG B 22 -19.550 -25.284 -8.284 0.99 28.02 O
+ATOM 331 CB ARG B 22 -17.792 -25.071 -10.737 0.99 37.27 C
+ATOM 332 CG ARG B 22 -16.512 -24.337 -10.586 0.99 42.08 C
+ATOM 333 CD ARG B 22 -15.353 -25.198 -11.131 0.99 56.67 C
+ATOM 334 NE ARG B 22 -14.046 -24.541 -11.005 0.99 89.25 N
+ATOM 335 CZ ARG B 22 -12.869 -25.170 -11.039 0.99 87.04 C
+ATOM 336 NH1 ARG B 22 -12.807 -26.490 -11.186 0.99 89.12 N
+ATOM 337 NH2 ARG B 22 -11.746 -24.475 -10.920 0.99 62.64 N
+ATOM 338 N GLY B 23 -19.350 -23.047 -8.360 0.96 25.10 N
+ATOM 339 CA GLY B 23 -19.599 -22.883 -6.933 0.96 21.70 C
+ATOM 340 C GLY B 23 -18.475 -23.391 -6.041 0.96 21.12 C
+ATOM 341 O GLY B 23 -17.380 -23.748 -6.517 0.96 22.38 O
+ATOM 342 N PHE B 24 -18.736 -23.440 -4.741 1.00 16.93 N
+ATOM 343 CA PHE B 24 -17.685 -23.759 -3.782 1.00 17.02 C
+ATOM 344 C PHE B 24 -18.274 -24.253 -2.472 1.00 19.40 C
+ATOM 345 O PHE B 24 -19.501 -24.172 -2.254 1.00 21.96 O
+ATOM 346 CB PHE B 24 -16.802 -22.521 -3.538 1.00 18.37 C
+ATOM 347 CG PHE B 24 -17.555 -21.338 -2.938 1.00 19.09 C
+ATOM 348 CD1 PHE B 24 -18.154 -20.395 -3.761 1.00 21.52 C
+ATOM 349 CD2 PHE B 24 -17.683 -21.201 -1.551 1.00 23.22 C
+ATOM 350 CE1 PHE B 24 -18.866 -19.304 -3.234 1.00 21.38 C
+ATOM 351 CE2 PHE B 24 -18.389 -20.111 -1.003 1.00 17.68 C
+ATOM 352 CZ PHE B 24 -18.983 -19.165 -1.851 1.00 17.86 C
+ATOM 353 N PHE B 25 -17.421 -24.750 -1.594 0.92 19.74 N
+ATOM 354 CA PHE B 25 -17.856 -24.971 -0.229 0.92 21.37 C
+ATOM 355 C PHE B 25 -16.958 -24.242 0.756 0.92 27.41 C
+ATOM 356 O PHE B 25 -15.746 -24.120 0.565 0.92 25.94 O
+ATOM 357 CB PHE B 25 -17.918 -26.455 0.093 0.92 28.15 C
+ATOM 358 CG PHE B 25 -16.636 -27.171 -0.093 0.92 32.79 C
+ATOM 359 CD1 PHE B 25 -16.282 -27.673 -1.345 0.92 36.37 C
+ATOM 360 CD2 PHE B 25 -15.779 -27.366 0.983 0.92 43.52 C
+ATOM 361 CE1 PHE B 25 -15.075 -28.357 -1.525 0.92 49.26 C
+ATOM 362 CE2 PHE B 25 -14.569 -28.052 0.818 0.92 42.38 C
+ATOM 363 CZ PHE B 25 -14.217 -28.550 -0.438 0.92 44.18 C
+ATOM 364 N TYR B 26 -17.577 -23.741 1.812 0.99 23.33 N
+ATOM 365 CA TYR B 26 -16.893 -22.946 2.813 0.99 21.74 C
+ATOM 366 C TYR B 26 -17.044 -23.605 4.179 0.99 28.01 C
+ATOM 367 O TYR B 26 -18.157 -23.706 4.704 0.99 22.87 O
+ATOM 368 CB TYR B 26 -17.457 -21.532 2.828 0.99 21.52 C
+ATOM 369 CG TYR B 26 -16.951 -20.674 3.967 0.99 24.62 C
+ATOM 370 CD1 TYR B 26 -17.806 -20.260 4.996 0.99 26.27 C
+ATOM 371 CD2 TYR B 26 -15.627 -20.246 4.003 0.99 25.04 C
+ATOM 372 CE1 TYR B 26 -17.348 -19.464 6.020 0.99 25.34 C
+ATOM 373 CE2 TYR B 26 -15.163 -19.454 5.024 0.99 29.38 C
+ATOM 374 CZ TYR B 26 -16.031 -19.066 6.037 0.99 31.74 C
+ATOM 375 OH TYR B 26 -15.577 -18.273 7.064 0.99 30.88 O
+ATOM 376 N THR B 27 -15.928 -24.069 4.732 0.99 26.36 N
+ATOM 377 CA THR B 27 -15.931 -24.817 5.982 1.00 36.20 C
+ATOM 378 C THR B 27 -14.879 -24.223 6.913 1.00 35.29 C
+ATOM 379 O THR B 27 -13.713 -24.606 6.856 1.00 40.53 O
+ATOM 380 CB THR B 27 -15.643 -26.334 5.743 1.00 48.39 C
+ATOM 381 OG1 THR B 27 -14.389 -26.490 5.059 1.00 55.78 O
+ATOM 382 CG2 THR B 27 -16.737 -26.966 4.898 1.00 35.59 C
+ATOM 383 N PRO B 28 -15.280 -23.263 7.754 1.00 31.73 N
+ATOM 384 CA PRO B 28 -14.305 -22.569 8.606 1.00 40.27 C
+ATOM 385 C PRO B 28 -13.773 -23.406 9.774 1.00 48.15 C
+ATOM 386 O PRO B 28 -12.723 -23.062 10.319 1.00 44.45 O
+ATOM 387 CB PRO B 28 -15.092 -21.363 9.127 1.00 37.28 C
+ATOM 388 CG PRO B 28 -16.523 -21.768 9.046 1.00 31.62 C
+ATOM 389 CD PRO B 28 -16.621 -22.653 7.834 1.00 36.69 C
+ATOM 390 N LYS B 29 -14.483 -24.467 10.151 0.94 49.56 N
+ATOM 391 CA LYS B 29 -14.056 -25.316 11.264 0.94 56.37 C
+ATOM 392 C LYS B 29 -13.652 -26.699 10.783 0.94 61.59 C
+ATOM 393 O LYS B 29 -13.873 -27.684 11.474 0.94 69.77 O
+ATOM 394 CB LYS B 29 -15.158 -25.450 12.322 0.94 56.92 C
+ATOM 395 CG LYS B 29 -15.598 -24.141 12.967 0.94 61.36 C
+ATOM 396 CD LYS B 29 -14.479 -23.463 13.744 0.94 71.95 C
+ATOM 397 CE LYS B 29 -14.941 -22.112 14.279 0.94 73.59 C
+ATOM 398 NZ LYS B 29 -13.873 -21.408 15.042 0.94 79.17 N
+ATOM 399 N ALA B 30 -13.071 -26.772 9.592 1.00 62.85 N
+ATOM 400 CA ALA B 30 -12.506 -28.024 9.094 1.00 75.73 C
+ATOM 401 C ALA B 30 -11.070 -27.801 8.633 1.00 87.30 C
+ATOM 402 O ALA B 30 -10.212 -28.681 8.728 1.00 89.48 O
+ATOM 403 CB ALA B 30 -13.349 -28.588 7.962 1.00 65.65 C
+ATOM 404 OXT ALA B 30 -10.736 -26.715 8.159 1.00 85.55 O
+TER 405 ALA B 30
+HETATM 406 P PO4 _ 1 -9.879 -6.197 -3.136 0.86 35.54 P
+HETATM 407 O1 PO4 _ 1 -10.532 -7.260 -3.984 0.86 49.45 O
+HETATM 408 O2 PO4 _ 1 -10.357 -6.364 -1.726 0.86 39.85 O
+HETATM 409 O3 PO4 _ 1 -8.385 -6.375 -3.163 0.86 39.98 O
+HETATM 410 O4 PO4 _ 1 -10.276 -4.861 -3.726 0.86 34.23 O
+HETATM 411 P PO4 _ 2 -5.884 -5.886 -5.990 0.30 43.16 P
+HETATM 412 O1 PO4 _ 2 -6.811 -6.735 -6.820 0.30 41.51 O
+HETATM 413 O2 PO4 _ 2 -6.119 -4.430 -6.297 0.30 44.81 O
+HETATM 414 O3 PO4 _ 2 -4.454 -6.242 -6.311 0.30 45.10 O
+HETATM 415 O4 PO4 _ 2 -6.153 -6.127 -4.526 0.30 44.92 O
+HETATM 416 O HOH - 1A -1.120 -19.357 3.522 0.74 26.25 O
+HETATM 417 O HOH - 1B -3.044 -29.623 -4.316 1.00 51.67 O
+HETATM 418 O HOH - 1C -1.230 -21.442 2.934 0.89 29.34 O
+HETATM 419 O HOH - 1D -4.624 -26.210 7.043 0.96 48.37 O
+HETATM 420 O HOH - 1E -1.360 -20.273 9.687 0.81 40.99 O
+HETATM 421 O HOH - 1F -10.500 -19.564 -11.265 0.50 25.57 O
+HETATM 422 O HOH - 1G -11.378 -25.668 5.354 1.00 34.77 O
+HETATM 423 O HOH - 1H -10.513 -23.543 8.182 1.00 35.25 O
+HETATM 424 O HOH - 1I 0.599 -14.497 8.055 0.87 48.35 O
+HETATM 425 O HOH - 1J -1.109 -20.006 -6.385 0.92 27.35 O
+HETATM 426 O HOH - 1K -11.607 -28.437 -6.784 0.81 40.70 O
+HETATM 427 O HOH - 1L -12.722 -9.017 -3.666 0.85 32.50 O
+HETATM 428 O HOH - 1M -11.926 -8.030 -6.006 0.59 35.27 O
+HETATM 429 O HOH - 1N -19.344 -9.518 -1.429 0.75 27.65 O
+HETATM 430 O HOH - 1O -18.861 -18.983 -7.321 0.74 21.94 O
+HETATM 431 O HOH - 1P -10.071 -8.953 2.247 0.86 36.00 O
+HETATM 432 O HOH - 1Q -13.128 -28.142 -9.090 0.97 69.04 O
+HETATM 433 O HOH - 1R -17.282 -6.091 -1.503 1.00 24.36 O
+HETATM 434 O HOH - 1S -13.776 -24.268 3.062 0.83 32.61 O
+HETATM 435 O HOH - 1T -16.809 -25.556 9.113 0.93 46.03 O
+HETATM 436 O HOH - 1U -13.709 -9.716 7.029 0.73 26.75 O
+HETATM 437 O HOH - 1V 0.392 -16.074 -2.331 0.81 26.04 O
+HETATM 438 O HOH - 1W -10.606 -8.301 0.297 1.00 33.97 O
+HETATM 439 O HOH - 1X -12.921 -16.678 7.878 0.80 28.95 O
+HETATM 440 O HOH - 1Y -2.977 -9.025 3.576 0.96 34.65 O
+HETATM 441 O HOH - 1Z -12.200 -9.876 -0.708 0.75 30.65 O
+HETATM 442 O HOH - 2A -9.703 -9.937 5.001 0.98 26.43 O
+HETATM 443 O HOH - 2B -10.762 -10.568 -2.656 0.83 34.06 O
+HETATM 444 O HOH - 2C -24.273 -14.391 -10.690 0.94 57.88 O
+HETATM 445 O HOH - 2D -10.855 -27.864 5.063 0.83 48.21 O
+CONECT 406 407 408 409 410
+CONECT 407 406
+CONECT 408 406
+CONECT 409 406
+CONECT 410 406
+CONECT 411 412 413 414 415
+CONECT 412 411
+CONECT 413 411
+CONECT 414 411
+CONECT 415 411
+END
diff --git a/modelling/tests/data/5d52-1_cut.pdb b/modelling/tests/data/5d52-1_cut.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..a73fd14b1fe52052d36c418079daadab17f85e66
--- /dev/null
+++ b/modelling/tests/data/5d52-1_cut.pdb
@@ -0,0 +1,322 @@
+ATOM 1 N GLY A 1 -7.246 -25.805 8.018 0.96 37.54 N
+ATOM 2 CA GLY A 1 -8.247 -25.692 6.968 0.96 35.24 C
+ATOM 3 C GLY A 1 -8.086 -24.380 6.215 0.96 34.35 C
+ATOM 4 O GLY A 1 -6.997 -23.786 6.239 0.96 26.21 O
+ATOM 5 N ILE A 2 -9.153 -23.913 5.562 1.00 24.74 N
+ATOM 6 CA ILE A 2 -9.013 -22.752 4.695 1.00 25.20 C
+ATOM 7 C ILE A 2 -8.723 -21.489 5.517 1.00 21.50 C
+ATOM 8 O ILE A 2 -8.013 -20.586 5.061 1.00 22.80 O
+ATOM 9 CB ILE A 2 -10.262 -22.547 3.797 1.00 28.55 C
+ATOM 10 CG1 ILE A 2 -9.993 -21.463 2.751 1.00 20.96 C
+ATOM 11 CG2 ILE A 2 -11.525 -22.259 4.637 1.00 27.38 C
+ATOM 12 CD1 ILE A 2 -11.131 -21.307 1.741 1.00 28.43 C
+ATOM 13 N VAL A 3 -9.237 -21.432 6.741 1.00 22.64 N
+ATOM 14 CA VAL A 3 -8.984 -20.258 7.569 1.00 24.79 C
+ATOM 15 C VAL A 3 -7.485 -20.141 7.917 1.00 27.72 C
+ATOM 16 O VAL A 3 -6.905 -19.050 7.880 1.00 26.67 O
+ATOM 17 CB VAL A 3 -9.823 -20.298 8.860 1.00 32.00 C
+ATOM 18 CG1 VAL A 3 -9.343 -19.217 9.821 1.00 25.15 C
+ATOM 19 CG2 VAL A 3 -11.312 -20.148 8.506 1.00 29.09 C
+ATOM 20 N GLU A 4 -6.865 -21.277 8.243 0.86 26.07 N
+ATOM 21 CA GLU A 4 -5.448 -21.291 8.593 1.00 30.76 C
+ATOM 22 C GLU A 4 -4.582 -20.890 7.400 1.00 28.51 C
+ATOM 23 O GLU A 4 -3.628 -20.126 7.569 1.00 28.45 O
+ATOM 24 CB GLU A 4 -5.028 -22.671 9.103 1.00 31.29 C
+ATOM 25 CG GLU A 4 -5.543 -22.997 10.506 1.00 44.14 C
+ATOM 26 CD GLU A 4 -7.026 -23.399 10.550 1.00 58.81 C
+ATOM 27 OE1 GLU A 4 -7.598 -23.809 9.507 1.00 38.93 O
+ATOM 28 OE2 GLU A 4 -7.621 -23.309 11.649 1.00 67.91 O
+ATOM 29 N GLN A 5 -4.928 -21.395 6.212 0.96 22.52 N
+ATOM 30 CA GLN A 5 -4.136 -21.143 4.991 0.96 21.52 C
+ATOM 31 C GLN A 5 -4.350 -19.754 4.349 0.96 27.08 C
+ATOM 32 O GLN A 5 -3.428 -19.224 3.712 0.96 22.00 O
+ATOM 33 CB GLN A 5 -4.422 -22.218 3.930 0.96 23.76 C
+ATOM 34 CG GLN A 5 -4.170 -23.658 4.386 0.96 34.88 C
+ATOM 35 CD GLN A 5 -2.779 -23.854 5.026 0.96 44.17 C
+ATOM 36 OE1 GLN A 5 -1.772 -23.334 4.535 0.96 33.43 O
+ATOM 37 NE2 GLN A 5 -2.729 -24.607 6.127 0.96 37.57 N
+ATOM 38 N SER A 12 -3.568 -17.972 -1.595 1.00 20.07 N
+ATOM 39 CA SER A 12 -3.051 -18.076 -2.968 1.00 17.86 C
+ATOM 40 C SER A 12 -4.117 -18.666 -3.883 1.00 19.04 C
+ATOM 41 O SER A 12 -5.026 -19.324 -3.406 1.00 16.35 O
+ATOM 42 CB SER A 12 -1.808 -18.954 -3.004 1.00 23.72 C
+ATOM 43 OG SER A 12 -2.125 -20.327 -2.793 1.00 21.65 O
+ATOM 44 N LEU A 13 -3.977 -18.474 -5.191 1.00 17.89 N
+ATOM 45 CA LEU A 13 -4.988 -18.979 -6.140 1.00 16.11 C
+ATOM 46 C LEU A 13 -5.053 -20.506 -6.123 1.00 19.21 C
+ATOM 47 O LEU A 13 -6.133 -21.104 -6.193 1.00 17.40 O
+ATOM 48 CB LEU A 13 -4.680 -18.477 -7.555 1.00 16.01 C
+ATOM 49 CG LEU A 13 -5.641 -18.927 -8.656 1.00 18.23 C
+ATOM 50 CD1 LEU A 13 -7.055 -18.503 -8.331 1.00 19.39 C
+ATOM 51 CD2 LEU A 13 -5.198 -18.324 -9.978 1.00 17.70 C
+ATOM 52 N TYR A 14 -3.883 -21.128 -6.020 0.94 19.87 N
+ATOM 53 CA TYR A 14 -3.771 -22.577 -5.929 0.94 19.85 C
+ATOM 54 C TYR A 14 -4.663 -23.125 -4.824 0.94 24.26 C
+ATOM 55 O TYR A 14 -5.420 -24.078 -5.029 0.94 23.88 O
+ATOM 56 CB TYR A 14 -2.313 -22.960 -5.660 0.94 27.85 C
+ATOM 57 CG TYR A 14 -2.060 -24.448 -5.686 0.94 33.53 C
+ATOM 58 CD1 TYR A 14 -1.423 -25.049 -6.778 0.94 34.32 C
+ATOM 59 CD2 TYR A 14 -2.438 -25.252 -4.614 0.94 30.29 C
+ATOM 60 CE1 TYR A 14 -1.197 -26.423 -6.798 0.94 32.43 C
+ATOM 61 CE2 TYR A 14 -2.228 -26.611 -4.626 0.94 34.32 C
+ATOM 62 CZ TYR A 14 -1.602 -27.195 -5.708 0.94 36.66 C
+ATOM 63 OH TYR A 14 -1.400 -28.555 -5.695 0.94 51.30 O
+ATOM 64 N GLN A 15 -4.550 -22.523 -3.636 0.97 18.73 N
+ATOM 65 CA GLN A 15 -5.325 -22.967 -2.472 0.97 25.24 C
+ATOM 66 C GLN A 15 -6.827 -22.693 -2.586 0.97 20.08 C
+ATOM 67 O GLN A 15 -7.648 -23.550 -2.232 0.97 19.68 O
+ATOM 68 CB GLN A 15 -4.779 -22.305 -1.202 0.97 22.47 C
+ATOM 69 CG GLN A 15 -3.415 -22.821 -0.827 0.97 25.71 C
+ATOM 70 CD GLN A 15 -3.491 -24.235 -0.323 0.97 44.45 C
+ATOM 71 OE1 GLN A 15 -4.384 -24.566 0.461 0.97 44.27 O
+ATOM 72 NE2 GLN A 15 -2.569 -25.091 -0.781 0.97 37.81 N
+ATOM 73 N LEU A 16 -7.197 -21.516 -3.084 1.00 16.17 N
+ATOM 74 CA LEU A 16 -8.624 -21.223 -3.244 1.00 16.25 C
+ATOM 75 C LEU A 16 -9.322 -22.222 -4.179 1.00 19.04 C
+ATOM 76 O LEU A 16 -10.435 -22.677 -3.903 1.00 18.54 O
+ATOM 77 CB LEU A 16 -8.830 -19.804 -3.791 1.00 20.87 C
+ATOM 78 CG LEU A 16 -8.671 -18.672 -2.792 1.00 21.02 C
+ATOM 79 CD1 LEU A 16 -8.591 -17.359 -3.564 1.00 21.88 C
+ATOM 80 CD2 LEU A 16 -9.830 -18.660 -1.808 1.00 21.62 C
+ATOM 81 N GLU A 17 -8.671 -22.566 -5.294 1.00 18.89 N
+ATOM 82 CA GLU A 17 -9.323 -23.426 -6.278 1.00 17.92 C
+ATOM 83 C GLU A 17 -9.545 -24.839 -5.719 1.00 19.49 C
+ATOM 84 O GLU A 17 -10.379 -25.569 -6.236 1.00 21.45 O
+ATOM 85 CB GLU A 17 -8.527 -23.472 -7.589 1.00 15.48 C
+ATOM 86 CG GLU A 17 -8.766 -22.246 -8.472 1.00 15.89 C
+ATOM 87 CD GLU A 17 -8.300 -22.442 -9.924 1.00 25.52 C
+ATOM 88 OE1 GLU A 17 -7.327 -23.202 -10.174 1.00 20.98 O
+ATOM 89 OE2 GLU A 17 -8.904 -21.829 -10.822 1.00 21.91 O
+ATOM 90 N ASN A 18 -8.809 -25.217 -4.675 1.00 15.93 N
+ATOM 91 CA ASN A 18 -9.064 -26.513 -4.030 1.00 21.51 C
+ATOM 92 C ASN A 18 -10.461 -26.595 -3.419 1.00 26.23 C
+ATOM 93 O ASN A 18 -10.945 -27.694 -3.124 1.00 25.14 O
+ATOM 94 CB ASN A 18 -8.031 -26.787 -2.948 1.00 20.06 C
+ATOM 95 CG ASN A 18 -6.669 -27.196 -3.526 1.00 26.37 C
+ATOM 96 OD1 ASN A 18 -6.573 -27.671 -4.666 1.00 28.17 O
+ATOM 97 ND2 ASN A 18 -5.618 -27.007 -2.740 1.00 31.83 N
+ATOM 98 N TYR A 19 -11.096 -25.443 -3.195 1.00 20.00 N
+ATOM 99 CA TYR A 19 -12.421 -25.438 -2.554 1.00 23.06 C
+ATOM 100 C TYR A 19 -13.574 -25.163 -3.536 1.00 27.23 C
+ATOM 101 O TYR A 19 -14.733 -25.035 -3.120 1.00 23.44 O
+ATOM 102 CB TYR A 19 -12.440 -24.427 -1.398 1.00 22.03 C
+ATOM 103 CG TYR A 19 -11.516 -24.826 -0.270 1.00 23.81 C
+ATOM 104 CD1 TYR A 19 -10.174 -24.461 -0.284 1.00 26.32 C
+ATOM 105 CD2 TYR A 19 -11.973 -25.617 0.789 1.00 33.38 C
+ATOM 106 CE1 TYR A 19 -9.323 -24.838 0.729 1.00 26.07 C
+ATOM 107 CE2 TYR A 19 -11.130 -26.000 1.809 1.00 28.72 C
+ATOM 108 CZ TYR A 19 -9.805 -25.616 1.768 1.00 32.20 C
+ATOM 109 OH TYR A 19 -8.948 -25.980 2.775 1.00 39.65 O
+ATOM 110 N CYS A 20 -13.274 -25.068 -4.835 0.96 19.60 N
+ATOM 111 CA CYS A 20 -14.343 -25.004 -5.844 0.96 19.26 C
+ATOM 112 C CYS A 20 -14.985 -26.380 -5.998 0.96 27.17 C
+ATOM 113 O CYS A 20 -14.325 -27.392 -5.747 0.96 29.22 O
+ATOM 114 CB CYS A 20 -13.818 -24.533 -7.204 0.96 23.22 C
+ATOM 115 SG CYS A 20 -13.010 -22.932 -7.224 0.96 19.45 S
+ATOM 116 N ASN A 21 -16.248 -26.433 -6.415 0.91 23.02 N
+ATOM 117 CA ASN A 21 -16.884 -27.735 -6.696 0.91 30.01 C
+ATOM 118 C ASN A 21 -16.483 -28.275 -8.055 0.91 35.48 C
+ATOM 119 O ASN A 21 -15.883 -27.596 -8.894 0.91 36.19 O
+ATOM 120 CB ASN A 21 -18.414 -27.662 -6.658 0.91 27.31 C
+ATOM 121 CG ASN A 21 -18.951 -27.265 -5.310 0.91 32.14 C
+ATOM 122 OD1 ASN A 21 -18.528 -27.784 -4.282 0.91 37.42 O
+ATOM 123 ND2 ASN A 21 -19.891 -26.324 -5.305 0.91 34.73 N
+ATOM 124 OXT ASN A 21 -16.796 -29.422 -8.345 0.91 45.73 O
+TER 125 ASN A 21
+ATOM 126 N PHE B 1 -6.420 -9.634 -6.004 0.93 36.49 N
+ATOM 127 CA PHE B 1 -7.262 -9.832 -4.837 0.93 36.09 C
+ATOM 128 C PHE B 1 -7.081 -11.183 -4.101 0.93 33.51 C
+ATOM 129 O PHE B 1 -7.674 -11.370 -3.032 0.93 34.32 O
+ATOM 130 CB PHE B 1 -8.745 -9.665 -5.234 0.93 39.69 C
+ATOM 131 CG PHE B 1 -9.245 -10.680 -6.233 0.93 31.23 C
+ATOM 132 CD1 PHE B 1 -10.269 -11.541 -5.905 0.93 36.81 C
+ATOM 133 CD2 PHE B 1 -8.697 -10.772 -7.490 0.93 35.99 C
+ATOM 134 CE1 PHE B 1 -10.733 -12.467 -6.821 0.93 33.18 C
+ATOM 135 CE2 PHE B 1 -9.154 -11.707 -8.402 0.93 34.35 C
+ATOM 136 CZ PHE B 1 -10.176 -12.544 -8.066 0.93 27.69 C
+ATOM 137 N VAL B 2 -6.287 -12.114 -4.638 1.00 23.59 N
+ATOM 138 CA VAL B 2 -6.165 -13.419 -3.985 1.00 22.21 C
+ATOM 139 C VAL B 2 -4.923 -13.548 -3.088 1.00 23.32 C
+ATOM 140 O VAL B 2 -4.920 -14.333 -2.141 1.00 24.29 O
+ATOM 141 CB VAL B 2 -6.151 -14.570 -4.999 1.00 28.74 C
+ATOM 142 CG1 VAL B 2 -7.514 -14.665 -5.719 1.00 28.20 C
+ATOM 143 CG2 VAL B 2 -5.023 -14.390 -6.014 1.00 31.47 C
+ATOM 144 N ASN B 3 -3.876 -12.782 -3.374 0.97 21.56 N
+ATOM 145 CA ASN B 3 -2.614 -12.961 -2.644 0.97 20.38 C
+ATOM 146 C ASN B 3 -2.500 -12.038 -1.417 0.97 25.47 C
+ATOM 147 O ASN B 3 -1.593 -11.211 -1.325 0.97 23.49 O
+ATOM 148 CB ASN B 3 -1.440 -12.741 -3.601 0.97 22.47 C
+ATOM 149 CG ASN B 3 -1.429 -13.768 -4.723 0.97 26.59 C
+ATOM 150 OD1 ASN B 3 -1.716 -13.442 -5.885 0.97 31.36 O
+ATOM 151 ND2 ASN B 3 -1.157 -15.006 -4.374 0.97 21.03 N
+ATOM 152 N GLN B 4 -3.426 -12.198 -0.473 0.93 21.56 N
+ATOM 153 CA GLN B 4 -3.441 -11.400 0.764 0.93 19.85 C
+ATOM 154 C GLN B 4 -4.135 -12.198 1.888 0.93 21.71 C
+ATOM 155 O GLN B 4 -4.559 -13.350 1.672 0.93 18.59 O
+ATOM 156 CB GLN B 4 -4.156 -10.071 0.522 0.93 22.50 C
+ATOM 157 CG GLN B 4 -5.586 -10.273 0.077 0.93 20.79 C
+ATOM 158 CD GLN B 4 -6.286 -8.965 -0.209 0.93 34.77 C
+ATOM 159 OE1 GLN B 4 -6.597 -8.213 0.710 0.93 44.38 O
+ATOM 160 NE2 GLN B 4 -6.534 -8.685 -1.480 0.93 33.92 N
+ATOM 161 N HIS B 5 -4.208 -11.622 3.089 0.97 18.56 N
+ATOM 162 CA HIS B 5 -4.977 -12.246 4.165 0.97 17.98 C
+ATOM 163 C HIS B 5 -6.464 -12.017 3.864 0.97 21.81 C
+ATOM 164 O HIS B 5 -6.893 -10.857 3.696 0.97 20.05 O
+ATOM 165 CB HIS B 5 -4.639 -11.648 5.544 0.97 18.65 C
+ATOM 166 CG HIS B 5 -3.219 -11.837 5.971 0.97 23.46 C
+ATOM 167 ND1 HIS B 5 -2.791 -12.939 6.687 0.97 23.34 N
+ATOM 168 CD2 HIS B 5 -2.133 -11.040 5.830 0.97 24.37 C
+ATOM 169 CE1 HIS B 5 -1.499 -12.831 6.933 0.97 25.19 C
+ATOM 170 NE2 HIS B 5 -1.073 -11.692 6.420 0.97 26.12 N
+ATOM 171 N LEU B 6 -7.231 -13.103 3.778 1.00 19.52 N
+ATOM 172 CA LEU B 6 -8.671 -13.043 3.457 1.00 18.17 C
+ATOM 173 C LEU B 6 -9.449 -13.694 4.587 1.00 19.14 C
+ATOM 174 O LEU B 6 -9.310 -14.903 4.795 1.00 17.60 O
+ATOM 175 CB LEU B 6 -8.965 -13.775 2.127 1.00 17.61 C
+ATOM 176 CG LEU B 6 -8.286 -13.183 0.886 1.00 18.49 C
+ATOM 177 CD1 LEU B 6 -8.446 -14.113 -0.327 1.00 24.84 C
+ATOM 178 CD2 LEU B 6 -8.838 -11.786 0.602 1.00 24.63 C
+ATOM 179 N CYS B 7 -10.273 -12.918 5.303 0.95 15.25 N
+ATOM 180 CA CYS B 7 -11.034 -13.479 6.436 0.95 17.79 C
+ATOM 181 C CYS B 7 -12.523 -13.124 6.340 0.95 18.72 C
+ATOM 182 O CYS B 7 -12.867 -12.058 5.797 0.95 16.06 O
+ATOM 183 CB CYS B 7 -10.499 -12.950 7.773 0.95 18.51 C
+ATOM 184 SG CYS B 7 -8.694 -13.076 7.988 0.95 23.37 S
+ATOM 185 N GLY B 8 -13.383 -13.990 6.877 1.00 18.08 N
+ATOM 186 CA GLY B 8 -14.805 -13.670 6.974 1.00 20.80 C
+ATOM 187 C GLY B 8 -15.440 -13.401 5.625 1.00 21.43 C
+ATOM 188 O GLY B 8 -15.207 -14.150 4.659 1.00 17.90 O
+ATOM 189 N SER B 9 -16.255 -12.347 5.523 1.00 14.91 N
+ATOM 190 CA SER B 9 -16.961 -12.123 4.260 1.00 15.26 C
+ATOM 191 C SER B 9 -15.999 -11.878 3.092 1.00 16.00 C
+ATOM 192 O SER B 9 -16.358 -12.117 1.935 1.00 15.58 O
+ATOM 193 CB SER B 9 -17.933 -10.936 4.383 1.00 15.39 C
+ATOM 194 OG SER B 9 -17.229 -9.738 4.657 1.00 19.01 O
+ATOM 195 N HIS B 10 -14.798 -11.373 3.393 0.97 13.09 N
+ATOM 196 CA HIS B 10 -13.770 -11.103 2.372 0.97 16.40 C
+ATOM 197 C HIS B 10 -13.272 -12.409 1.708 0.97 15.13 C
+ATOM 198 O HIS B 10 -12.933 -12.441 0.521 0.97 18.10 O
+ATOM 199 CB HIS B 10 -12.570 -10.355 2.997 0.97 19.68 C
+ATOM 200 CG HIS B 10 -12.914 -9.046 3.666 0.97 30.89 C
+ATOM 201 ND1 HIS B 10 -11.966 -8.072 3.926 0.97 35.73 N
+ATOM 202 CD2 HIS B 10 -14.089 -8.551 4.141 0.97 34.99 C
+ATOM 203 CE1 HIS B 10 -12.544 -7.029 4.503 0.97 35.88 C
+ATOM 204 NE2 HIS B 10 -13.832 -7.293 4.648 0.97 34.62 N
+ATOM 205 N LEU B 11 -13.245 -13.489 2.484 1.00 14.69 N
+ATOM 206 CA LEU B 11 -12.812 -14.812 1.994 1.00 13.20 C
+ATOM 207 C LEU B 11 -13.891 -15.427 1.113 1.00 16.15 C
+ATOM 208 O LEU B 11 -13.615 -15.967 0.038 1.00 15.54 O
+ATOM 209 CB LEU B 11 -12.499 -15.741 3.182 1.00 16.61 C
+ATOM 210 CG LEU B 11 -12.031 -17.172 2.868 1.00 18.99 C
+ATOM 211 CD1 LEU B 11 -10.870 -17.140 1.893 1.00 19.21 C
+ATOM 212 CD2 LEU B 11 -11.615 -17.854 4.148 1.00 19.28 C
+ATOM 213 N VAL B 12 -15.142 -15.351 1.574 1.00 14.20 N
+ATOM 214 CA VAL B 12 -16.287 -15.852 0.847 0.53 14.73 C
+ATOM 215 C VAL B 12 -16.409 -15.147 -0.521 1.00 16.13 C
+ATOM 216 O VAL B 12 -16.741 -15.742 -1.555 1.00 15.47 O
+ATOM 217 CB VAL B 12 -17.546 -15.640 1.723 0.53 16.94 C
+ATOM 218 CG1 VAL B 12 -18.729 -16.040 1.019 0.53 16.44 C
+ATOM 219 CG2 VAL B 12 -17.431 -16.432 3.023 0.53 20.51 C
+ATOM 220 N GLU B 13 -16.172 -13.846 -0.509 0.97 15.04 N
+ATOM 221 CA GLU B 13 -16.266 -13.048 -1.723 0.97 15.18 C
+ATOM 222 C GLU B 13 -15.196 -13.523 -2.748 0.97 15.86 C
+ATOM 223 O GLU B 13 -15.471 -13.653 -3.943 0.97 13.25 O
+ATOM 224 CB GLU B 13 -16.095 -11.574 -1.358 0.97 18.68 C
+ATOM 225 CG GLU B 13 -15.659 -10.703 -2.464 0.97 24.81 C
+ATOM 226 CD GLU B 13 -15.722 -9.229 -2.044 0.97 28.82 C
+ATOM 227 OE1 GLU B 13 -16.839 -8.770 -1.672 0.97 22.95 O
+ATOM 228 OE2 GLU B 13 -14.649 -8.567 -2.054 0.97 31.65 O
+ATOM 229 N ALA B 14 -13.981 -13.788 -2.275 1.00 14.38 N
+ATOM 230 CA ALA B 14 -12.920 -14.317 -3.158 1.00 17.39 C
+ATOM 231 C ALA B 14 -13.268 -15.671 -3.752 1.00 15.60 C
+ATOM 232 O ALA B 14 -13.043 -15.882 -4.959 1.00 17.26 O
+ATOM 233 CB ALA B 14 -11.587 -14.402 -2.386 1.00 16.85 C
+ATOM 234 N LEU B 15 -13.774 -16.603 -2.932 1.00 13.12 N
+ATOM 235 CA LEU B 15 -14.236 -17.911 -3.427 1.00 12.70 C
+ATOM 236 C LEU B 15 -15.313 -17.748 -4.490 1.00 17.17 C
+ATOM 237 O LEU B 15 -15.288 -18.408 -5.534 1.00 15.13 O
+ATOM 238 CB LEU B 15 -14.764 -18.787 -2.289 1.00 12.40 C
+ATOM 239 CG LEU B 15 -13.675 -19.392 -1.399 1.00 17.26 C
+ATOM 240 CD1 LEU B 15 -14.261 -19.969 -0.107 1.00 21.09 C
+ATOM 241 CD2 LEU B 15 -12.921 -20.469 -2.136 1.00 18.43 C
+ATOM 242 N TYR B 16 -16.247 -16.839 -4.243 1.00 16.24 N
+ATOM 243 CA TYR B 16 -17.305 -16.534 -5.224 1.00 17.04 C
+ATOM 244 C TYR B 16 -16.754 -16.112 -6.591 1.00 18.67 C
+ATOM 245 O TYR B 16 -17.195 -16.634 -7.618 1.00 16.38 O
+ATOM 246 CB TYR B 16 -18.213 -15.427 -4.684 1.00 14.83 C
+ATOM 247 CG TYR B 16 -19.250 -14.920 -5.670 1.00 15.58 C
+ATOM 248 CD1 TYR B 16 -20.319 -15.715 -6.062 1.00 18.48 C
+ATOM 249 CD2 TYR B 16 -19.175 -13.616 -6.186 1.00 14.61 C
+ATOM 250 CE1 TYR B 16 -21.298 -15.232 -6.984 1.00 17.23 C
+ATOM 251 CE2 TYR B 16 -20.126 -13.123 -7.076 1.00 17.34 C
+ATOM 252 CZ TYR B 16 -21.194 -13.937 -7.483 1.00 19.35 C
+ATOM 253 OH TYR B 16 -22.148 -13.406 -8.365 1.00 18.43 O
+ATOM 254 N GLY B 23 -19.350 -23.047 -8.360 0.96 25.10 N
+ATOM 255 CA GLY B 23 -19.599 -22.883 -6.933 0.96 21.70 C
+ATOM 256 C GLY B 23 -18.475 -23.391 -6.041 0.96 21.12 C
+ATOM 257 O GLY B 23 -17.380 -23.748 -6.517 0.96 22.38 O
+ATOM 258 N PHE B 24 -18.736 -23.440 -4.741 1.00 16.93 N
+ATOM 259 CA PHE B 24 -17.685 -23.759 -3.782 1.00 17.02 C
+ATOM 260 C PHE B 24 -18.274 -24.253 -2.472 1.00 19.40 C
+ATOM 261 O PHE B 24 -19.501 -24.172 -2.254 1.00 21.96 O
+ATOM 262 CB PHE B 24 -16.802 -22.521 -3.538 1.00 18.37 C
+ATOM 263 CG PHE B 24 -17.555 -21.338 -2.938 1.00 19.09 C
+ATOM 264 CD1 PHE B 24 -18.154 -20.395 -3.761 1.00 21.52 C
+ATOM 265 CD2 PHE B 24 -17.683 -21.201 -1.551 1.00 23.22 C
+ATOM 266 CE1 PHE B 24 -18.866 -19.304 -3.234 1.00 21.38 C
+ATOM 267 CE2 PHE B 24 -18.389 -20.111 -1.003 1.00 17.68 C
+ATOM 268 CZ PHE B 24 -18.983 -19.165 -1.851 1.00 17.86 C
+ATOM 269 N PHE B 25 -17.421 -24.750 -1.594 0.92 19.74 N
+ATOM 270 CA PHE B 25 -17.856 -24.971 -0.229 0.92 21.37 C
+ATOM 271 C PHE B 25 -16.958 -24.242 0.756 0.92 27.41 C
+ATOM 272 O PHE B 25 -15.746 -24.120 0.565 0.92 25.94 O
+ATOM 273 CB PHE B 25 -17.918 -26.455 0.093 0.92 28.15 C
+ATOM 274 CG PHE B 25 -16.636 -27.171 -0.093 0.92 32.79 C
+ATOM 275 CD1 PHE B 25 -16.282 -27.673 -1.345 0.92 36.37 C
+ATOM 276 CD2 PHE B 25 -15.779 -27.366 0.983 0.92 43.52 C
+ATOM 277 CE1 PHE B 25 -15.075 -28.357 -1.525 0.92 49.26 C
+ATOM 278 CE2 PHE B 25 -14.569 -28.052 0.818 0.92 42.38 C
+ATOM 279 CZ PHE B 25 -14.217 -28.550 -0.438 0.92 44.18 C
+ATOM 280 N TYR B 26 -17.577 -23.741 1.812 0.99 23.33 N
+ATOM 281 CA TYR B 26 -16.893 -22.946 2.813 0.99 21.74 C
+ATOM 282 C TYR B 26 -17.044 -23.605 4.179 0.99 28.01 C
+ATOM 283 O TYR B 26 -18.157 -23.706 4.704 0.99 22.87 O
+ATOM 284 CB TYR B 26 -17.457 -21.532 2.828 0.99 21.52 C
+ATOM 285 CG TYR B 26 -16.951 -20.674 3.967 0.99 24.62 C
+ATOM 286 CD1 TYR B 26 -17.806 -20.260 4.996 0.99 26.27 C
+ATOM 287 CD2 TYR B 26 -15.627 -20.246 4.003 0.99 25.04 C
+ATOM 288 CE1 TYR B 26 -17.348 -19.464 6.020 0.99 25.34 C
+ATOM 289 CE2 TYR B 26 -15.163 -19.454 5.024 0.99 29.38 C
+ATOM 290 CZ TYR B 26 -16.031 -19.066 6.037 0.99 31.74 C
+ATOM 291 OH TYR B 26 -15.577 -18.273 7.064 0.99 30.88 O
+ATOM 292 N THR B 27 -15.928 -24.069 4.732 0.99 26.36 N
+ATOM 293 CA THR B 27 -15.931 -24.817 5.982 1.00 36.20 C
+ATOM 294 C THR B 27 -14.879 -24.223 6.913 1.00 35.29 C
+ATOM 295 O THR B 27 -13.713 -24.606 6.856 1.00 40.53 O
+ATOM 296 CB THR B 27 -15.643 -26.334 5.743 1.00 48.39 C
+ATOM 297 OG1 THR B 27 -14.389 -26.490 5.059 1.00 55.78 O
+ATOM 298 CG2 THR B 27 -16.737 -26.966 4.898 1.00 35.59 C
+ATOM 299 N PRO B 28 -15.280 -23.263 7.754 1.00 31.73 N
+ATOM 300 CA PRO B 28 -14.305 -22.569 8.606 1.00 40.27 C
+ATOM 301 C PRO B 28 -13.773 -23.406 9.774 1.00 48.15 C
+ATOM 302 O PRO B 28 -12.723 -23.062 10.319 1.00 44.45 O
+ATOM 303 CB PRO B 28 -15.092 -21.363 9.127 1.00 37.28 C
+ATOM 304 CG PRO B 28 -16.523 -21.768 9.046 1.00 31.62 C
+ATOM 305 CD PRO B 28 -16.621 -22.653 7.834 1.00 36.69 C
+ATOM 306 N LYS B 29 -14.483 -24.467 10.151 0.94 49.56 N
+ATOM 307 CA LYS B 29 -14.056 -25.316 11.264 0.94 56.37 C
+ATOM 308 C LYS B 29 -13.652 -26.699 10.783 0.94 61.59 C
+ATOM 309 O LYS B 29 -13.873 -27.684 11.474 0.94 69.77 O
+ATOM 310 CB LYS B 29 -15.158 -25.450 12.322 0.94 56.92 C
+ATOM 311 CG LYS B 29 -15.598 -24.141 12.967 0.94 61.36 C
+ATOM 312 CD LYS B 29 -14.479 -23.463 13.744 0.94 71.95 C
+ATOM 313 CE LYS B 29 -14.941 -22.112 14.279 0.94 73.59 C
+ATOM 314 NZ LYS B 29 -13.873 -21.408 15.042 0.94 79.17 N
+ATOM 315 N ALA B 30 -13.071 -26.772 9.592 1.00 62.85 N
+ATOM 316 CA ALA B 30 -12.506 -28.024 9.094 1.00 75.73 C
+ATOM 317 C ALA B 30 -11.070 -27.801 8.633 1.00 87.30 C
+ATOM 318 O ALA B 30 -10.212 -28.681 8.728 1.00 89.48 O
+ATOM 319 CB ALA B 30 -13.349 -28.588 7.962 1.00 65.65 C
+ATOM 320 OXT ALA B 30 -10.736 -26.715 8.159 1.00 85.55 O
+TER 321 ALA B 30
+END
diff --git a/modelling/tests/data/5d52-1_cut_A.fasta b/modelling/tests/data/5d52-1_cut_A.fasta
new file mode 100644
index 0000000000000000000000000000000000000000..5d54de2439a323709dce0c4b887a55849e069280
--- /dev/null
+++ b/modelling/tests/data/5d52-1_cut_A.fasta
@@ -0,0 +1,4 @@
+>trg
+GIVEQCCTSICSLYQLENYCN
+>A
+GIVEQ------SLYQLENYCN
diff --git a/modelling/tests/data/5d52-1_cut_B.fasta b/modelling/tests/data/5d52-1_cut_B.fasta
new file mode 100644
index 0000000000000000000000000000000000000000..b0afff15d917007dca9fa1e351ed1df38067c953
--- /dev/null
+++ b/modelling/tests/data/5d52-1_cut_B.fasta
@@ -0,0 +1,4 @@
+>trg
+FVNQHLCGSHLVEALYLVCGERGFFYTPKA
+>B
+FVNQHLCGSHLVEALY------GFFYTPKA
diff --git a/modelling/tests/test_close_gaps.py b/modelling/tests/test_close_gaps.py
index 4f46695a3bbf1c7ee2bb212e32a5d3764529c895..4586a01322ca0a692f248b7fbf9ecf41183f1afa 100644
--- a/modelling/tests/test_close_gaps.py
+++ b/modelling/tests/test_close_gaps.py
@@ -4,8 +4,7 @@ Unit tests for modelling components to close gaps.
import unittest
import ost
from ost import io, seq, geom
-from promod3 import modelling
-from promod3 import loop
+from promod3 import loop, modelling
# setting up an OST LogSink to capture messages
class _FetchLog(ost.LogSink):
diff --git a/modelling/tests/test_pipeline.py b/modelling/tests/test_pipeline.py
index 314b9b440860a6fd2fbf94fe61c11dbd14c8596c..2768ac0e8371cdf7c8e471998721cac1c6979903 100644
--- a/modelling/tests/test_pipeline.py
+++ b/modelling/tests/test_pipeline.py
@@ -4,8 +4,9 @@ We go from a fake cut in crambin to reconstruct that same protein.
"""
import unittest
import math
-from promod3 import loop, modelling
+import ost
from ost import io, mol, seq
+from promod3 import loop, modelling
################################################################
# Code to generate 1crn_cut and 1crn.fasta:
@@ -60,8 +61,65 @@ from ost import io, mol, seq
# modelling.MinimizeModelEnergy(mhandle)
# io.SavePDB(mhandle.model, 'data/1crn_final.pdb')
################################################################
+# Code to generate oligomers
+# REQ: 2aoh-1.pdb and 5d52-1.pdb from SMTL (or here in data)
+################################################################
+# import os
+# from ost import io,mol,seq
+# # choose protein
+# out_path = "oligos"
+# tpl_id = '5d52-1' # hetero
+# #tpl_id = '2aoh-1' # homo (with useless chain C)
+# # load protein
+# prot = io.LoadPDB(os.path.join(out_path, tpl_id + ".pdb"))
+# # get only amino acids
+# prot = mol.CreateEntityFromView(prot.Select("peptide=true"), True)
+# # get chain names and seqres
+# nameA = prot.chains[0].name
+# nameB = prot.chains[1].name
+# seqresA = ''.join([r.one_letter_code for r in prot.chains[0].residues])
+# seqresB = ''.join([r.one_letter_code for r in prot.chains[1].residues])
+# # choose what to cut (rnum=X1..X2 removed)
+# rnumA1 = 6
+# rnumA2 = 11
+# rnumB1 = 17
+# rnumB2 = 22
+# # cut out stuff for fake pdb file
+# myquery = "(cname=%s and (rnum < %d or rnum > %d))" \
+# " or (cname= %s and (rnum < %d or rnum > %d))" \
+# % (nameA, rnumA1, rnumA2, nameB, rnumB1, rnumB2)
+# prot_cut = mol.CreateEntityFromView(prot.Select(myquery), True)
+# io.SavePDB(prot_cut, os.path.join(out_path, tpl_id + "_cut.pdb"))
+# # create alignments
+# seqresA_cut = seqresA[:rnumA1-1] + '-'*(rnumA2-rnumA1+1) + seqresA[rnumA2:]
+# seqresB_cut = seqresB[:rnumB1-1] + '-'*(rnumB2-rnumB1+1) + seqresB[rnumB2:]
+# alnA = seq.CreateAlignment(seq.CreateSequence('trg', seqresA),
+# seq.CreateSequence(nameA, seqresA_cut))
+# alnB = seq.CreateAlignment(seq.CreateSequence('trg', seqresB),
+# seq.CreateSequence(nameB, seqresB_cut))
+# # dump and report
+# print 'ALIGNMENT-A\n' + str(alnA)
+# print 'ALIGNMENT-B\n' + str(alnB)
+# io.SaveAlignment(alnA, os.path.join(out_path, tpl_id + "_cut_A.fasta"))
+# io.SaveAlignment(alnB, os.path.join(out_path, tpl_id + "_cut_B.fasta"))
+################################################################
+
+# setting up an OST LogSink to capture messages
+class _FetchLog(ost.LogSink):
+ def __init__(self):
+ ost.LogSink.__init__(self)
+ self.messages = dict()
+
+ def LogMessage(self, message, severity):
+ levels = ['ERROR', 'WARNING', 'SCRIPT', 'INFO', 'VERBOSE', 'DEBUG',
+ 'TRACE']
+ level = levels[severity]
+ if not level in self.messages.keys():
+ self.messages[level] = list()
+ self.messages[level].append(message.strip())
class PipelineTests(unittest.TestCase):
+
@classmethod
def setUpClass(cls):
# load dbs etc here for all tests
@@ -69,6 +127,9 @@ class PipelineTests(unittest.TestCase):
cls.structure_db = loop.LoadStructureDB()
cls.torsion_sampler = loop.LoadTorsionSamplerCoil()
+ #######################################################################
+ # HELPERs
+ #######################################################################
def compare(self, model, filename, delta=0.01):
'''Compare model with whatever is stored in filename.'''
model_ref = io.LoadPDB(filename)
@@ -98,6 +159,17 @@ class PipelineTests(unittest.TestCase):
self.raw_model = mhandle.model.Copy()
return mhandle
+ def getRawModelOligo(self, file_prefix):
+ '''Get raw model for tests with oligomers.'''
+ tpl = io.LoadPDB(file_prefix + '.pdb')
+ alns = seq.AlignmentList()
+ alns.append(io.LoadAlignment(file_prefix + "_A.fasta"))
+ alns.append(io.LoadAlignment(file_prefix + "_B.fasta"))
+ alns[0].AttachView(1, tpl.Select("cname=A").CreateFullView())
+ alns[1].AttachView(1, tpl.Select("cname=B").CreateFullView())
+ mhandle = modelling.BuildRawModel(alns)
+ return mhandle
+
def getMockModel(self, model):
'''Get ModellingHandle for given model (assume no gaps).'''
mhandle = modelling.ModellingHandle()
@@ -109,6 +181,35 @@ class PipelineTests(unittest.TestCase):
mhandle.seqres.AddSequence(seq.CreateSequence(ch.name, myseq))
return mhandle
+ def checkFinalModel(self, mhandle, exp_gaps=0, num_chains=0):
+ '''Check if model has exp_gaps and that CheckFinalModel reports it.'''
+ # setup
+ self.assertEqual(len(mhandle.gaps), exp_gaps)
+ log = _FetchLog()
+ ost.PushLogSink(log)
+ ost.PushVerbosityLevel(1)
+ # check
+ log.messages['WARNING'] = list()
+ modelling.CheckFinalModel(mhandle)
+ if exp_gaps == 0:
+ self.assertEqual(len(log.messages['WARNING']), 0)
+ else:
+ self.assertEqual(len(log.messages['WARNING']), 1)
+ self.assertEqual(log.messages['WARNING'][-1],
+ "Failed to close %d gap(s). " \
+ "Returning incomplete model!" % exp_gaps)
+ # fake remove gaps to get sequence mismatch warnings
+ mhandle.gaps = modelling.StructuralGapList()
+ log.messages['WARNING'] = list()
+ modelling.CheckFinalModel(mhandle)
+ # 1 warning per chain expected
+ exps = "Sequence mismatch in chain"
+ self.assertGreaterEqual(len(log.messages['WARNING']), num_chains)
+ for i in range(num_chains):
+ self.assertTrue(log.messages['WARNING'][i].startswith(exps))
+
+ #######################################################################
+
def testLoopReconstruction(self):
'''Check loop reconstruction.'''
mhandle = self.getRawModel()
@@ -157,6 +258,43 @@ class PipelineTests(unittest.TestCase):
# check
self.assertEqual(mhandle.model, final_model)
self.checkFullModel(mhandle)
+ self.checkFinalModel(mhandle)
+
+ def testHomoOligomer(self):
+ '''Check that BuildFromRawModel works for a homo oligomer.'''
+ # get raw model
+ mhandle = self.getRawModelOligo("data/2aoh-1_cut")
+ # build final model
+ final_model = modelling.BuildFromRawModel(mhandle)
+ # check
+ self.assertEqual(mhandle.model, final_model)
+ self.assertEqual(mhandle.model.residue_count, 198)
+ self.assertEqual(mhandle.model.atom_count, 1508)
+ self.checkFinalModel(mhandle)
+
+ def testHeteroOligomer(self):
+ '''Check that BuildFromRawModel works for a homo oligomer.'''
+ # get raw model
+ mhandle = self.getRawModelOligo("data/5d52-1_cut")
+ # build final model
+ final_model = modelling.BuildFromRawModel(mhandle)
+ # check
+ self.assertEqual(mhandle.model, final_model)
+ self.assertEqual(mhandle.model.residue_count, 51)
+ self.assertEqual(mhandle.model.atom_count, 403)
+ self.checkFinalModel(mhandle)
+
+ def testCheckFinalModel(self):
+ '''Check that we report unclosed models.'''
+ # single chain
+ mhandle = self.getRawModel()
+ self.checkFinalModel(mhandle, exp_gaps=1, num_chains=1)
+ # homo-dimer
+ mhandle = self.getRawModelOligo("data/2aoh-1_cut")
+ self.checkFinalModel(mhandle, exp_gaps=2, num_chains=2)
+ # hetero-dimer
+ mhandle = self.getRawModelOligo("data/5d52-1_cut")
+ self.checkFinalModel(mhandle, exp_gaps=2, num_chains=2)
if __name__ == "__main__":
from ost import testutils