diff --git a/modelling/pymod/_closegaps.py b/modelling/pymod/_closegaps.py
index 89dac620637ebf0a4f030d900ee8dc8211d50bd0..903c30f851592e8151cdf2c48327ed53231e8021 100644
--- a/modelling/pymod/_closegaps.py
+++ b/modelling/pymod/_closegaps.py
@@ -427,7 +427,9 @@ def MergeGapsByDistance(mhandle, distance):
# get the distance between the gaps
dist = next_gap.before.GetNumber().GetNum() \
- current_gap.after.GetNumber().GetNum()
- if dist < 0:
+ # NOTE: -1 can currently only happen when fixing ring punches
+ # in _pipeline.BuildSidechains
+ if dist < -1:
ost.LogInfo("Non-sequential gaps found. Ignoring.")
continue
if dist <= distance:
diff --git a/modelling/pymod/_pipeline.py b/modelling/pymod/_pipeline.py
index 6b2108d13157a206a6db9b6d03a45e78f6cc84b8..3cc3ed289cb410075f2f152da0ade3c55fff3fda 100644
--- a/modelling/pymod/_pipeline.py
+++ b/modelling/pymod/_pipeline.py
@@ -58,6 +58,8 @@ def BuildSidechains(mhandle, merge_distance=4, scorer=None, fragment_db=None,
# backup old gaps
old_gaps = [g.Copy() for g in mhandle.gaps]
# new gaps for mhandle
+ # NOTE: we currently do not delete the punched residues here
+ # BUT they could be deleted when merging gaps below...
mhandle.gaps = StructuralGapList()
for res in ring_punches:
mygap = StructuralGap(res.prev, res.next, res.one_letter_code)
diff --git a/modelling/tests/CMakeLists.txt b/modelling/tests/CMakeLists.txt
index 2d394006b849de3f17f2d7548782351ce2b5538d..9118480db8b353105b66b6b03cc8b2e517ae2d1d 100644
--- a/modelling/tests/CMakeLists.txt
+++ b/modelling/tests/CMakeLists.txt
@@ -33,6 +33,7 @@ set(MODELLING_TEST_DATA
data/gly.pdb
data/hetero-punched.pdb
data/ins.fasta
+ data/neighbor-punched.pdb
data/sep.fasta
data/sep.pdb
data/seq.fasta
diff --git a/modelling/tests/data/neighbor-punched.pdb b/modelling/tests/data/neighbor-punched.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..afb2ad67f48fefc2a82c0eb5b43810f2a9b6b8c7
--- /dev/null
+++ b/modelling/tests/data/neighbor-punched.pdb
@@ -0,0 +1,1181 @@
+ATOM 1 N ARG A 39 15.636 66.237 104.959 1.00234.69 N
+ATOM 2 CA ARG A 39 16.572 65.867 106.003 1.00211.04 C
+ATOM 3 C ARG A 39 17.206 64.549 105.640 1.00203.46 C
+ATOM 4 O ARG A 39 18.041 64.025 106.369 1.00200.22 O
+ATOM 5 CB ARG A 39 15.872 65.778 107.360 1.00196.60 C
+ATOM 6 CG ARG A 39 15.387 67.119 107.961 1.00 0.00 C
+ATOM 7 CD ARG A 39 14.662 66.974 109.310 1.00 0.00 C
+ATOM 8 NE ARG A 39 14.260 68.356 109.746 1.00 0.00 N
+ATOM 9 CZ ARG A 39 13.520 68.591 110.838 1.00 0.00 C
+ATOM 10 NH1 ARG A 39 13.222 69.855 111.132 1.00 0.00 N
+ATOM 11 NH2 ARG A 39 13.084 67.610 111.622 1.00 0.00 N
+ATOM 12 N GLU A 40 16.793 64.012 104.500 1.00205.49 N
+ATOM 13 CA GLU A 40 16.339 62.636 104.443 1.00209.50 C
+ATOM 14 C GLU A 40 17.523 61.788 104.835 1.00210.00 C
+ATOM 15 O GLU A 40 17.404 60.820 105.584 1.00209.19 O
+ATOM 16 CB GLU A 40 15.894 62.287 103.024 1.00215.23 C
+ATOM 17 CG GLU A 40 14.591 62.983 102.535 1.00 0.00 C
+ATOM 18 CD GLU A 40 13.314 62.609 103.291 1.00 0.00 C
+ATOM 19 OE1 GLU A 40 13.078 63.304 104.314 1.00 0.00 O
+ATOM 20 OE2 GLU A 40 12.592 61.670 102.880 1.00 0.00 O
+ATOM 21 N GLY A 41 18.680 62.187 104.327 1.00212.13 N
+ATOM 22 CA GLY A 41 19.930 61.546 104.672 1.00212.09 C
+ATOM 23 C GLY A 41 20.286 61.823 106.127 1.00200.24 C
+ATOM 24 O GLY A 41 20.023 62.899 106.656 1.00198.60 O
+ATOM 25 N GLU A 42 20.905 60.839 106.757 1.00189.90 N
+ATOM 26 CA GLU A 42 22.123 61.075 107.497 1.00180.31 C
+ATOM 27 C GLU A 42 23.011 59.844 107.486 1.00168.24 C
+ATOM 28 O GLU A 42 23.116 59.131 108.470 1.00166.63 O
+ATOM 29 CB GLU A 42 21.791 61.514 108.926 1.00184.56 C
+ATOM 30 CG GLU A 42 23.002 61.967 109.791 1.00 0.00 C
+ATOM 31 CD GLU A 42 22.662 62.488 111.190 1.00 0.00 C
+ATOM 32 OE1 GLU A 42 21.434 62.511 111.464 1.00 0.00 O
+ATOM 33 OE2 GLU A 42 23.578 62.851 111.964 1.00 0.00 O
+ATOM 34 N ARG A 43 23.655 59.599 106.359 1.00155.89 N
+ATOM 35 CA ARG A 43 24.496 58.423 106.235 1.00142.80 C
+ATOM 36 C ARG A 43 25.750 58.550 107.106 1.00127.60 C
+ATOM 37 O ARG A 43 26.434 59.595 107.131 1.00119.78 O
+ATOM 38 CB ARG A 43 24.844 58.174 104.763 1.00144.50 C
+ATOM 39 CG ARG A 43 23.657 57.810 103.839 1.00 0.00 C
+ATOM 40 CD ARG A 43 24.060 57.547 102.377 1.00 0.00 C
+ATOM 41 NE ARG A 43 22.802 57.209 101.627 1.00 0.00 N
+ATOM 42 CZ ARG A 43 21.977 58.139 101.126 1.00 0.00 C
+ATOM 43 NH1 ARG A 43 20.889 57.728 100.478 1.00 0.00 N
+ATOM 44 NH2 ARG A 43 22.214 59.440 101.260 1.00 0.00 N
+ATOM 45 N TRP A 44 26.038 57.477 107.834 1.00125.57 N
+ATOM 46 CA TRP A 44 27.168 57.457 108.761 1.00124.18 C
+ATOM 47 C TRP A 44 28.304 56.591 108.229 1.00119.49 C
+ATOM 48 O TRP A 44 28.305 55.362 108.324 1.00115.82 O
+ATOM 49 CB TRP A 44 26.720 56.952 110.140 1.00127.93 C
+ATOM 50 CG TRP A 44 27.536 57.479 111.251 1.00126.65 C
+ATOM 51 CD1 TRP A 44 28.696 56.958 111.721 1.00126.72 C
+ATOM 52 CD2 TRP A 44 27.266 58.643 112.019 1.00121.72 C
+ATOM 53 NE1 TRP A 44 29.163 57.723 112.751 1.00122.28 N
+ATOM 54 CE2 TRP A 44 28.306 58.771 112.955 1.00119.22 C
+ATOM 55 CE3 TRP A 44 26.248 59.588 112.007 1.00119.25 C
+ATOM 56 CZ2 TRP A 44 28.362 59.804 113.882 1.00116.35 C
+ATOM 57 CZ3 TRP A 44 26.306 60.614 112.920 1.00119.77 C
+ATOM 58 CH2 TRP A 44 27.353 60.712 113.852 1.00117.41 C
+ATOM 59 N TRP A 45 29.289 57.242 107.662 1.00116.29 N
+ATOM 60 CA TRP A 45 30.315 56.512 106.989 1.00116.32 C
+ATOM 61 C TRP A 45 31.591 56.649 107.746 1.00123.06 C
+ATOM 62 O TRP A 45 31.899 57.720 108.290 1.00127.11 O
+ATOM 63 CB TRP A 45 30.572 57.105 105.645 1.00107.95 C
+ATOM 64 CG TRP A 45 29.429 56.968 104.648 1.00 0.00 C
+ATOM 65 CD1 TRP A 45 28.235 57.636 104.605 1.00 0.00 C
+ATOM 66 CD2 TRP A 45 29.438 56.057 103.532 1.00 0.00 C
+ATOM 67 CE2 TRP A 45 28.210 56.231 102.857 1.00 0.00 C
+ATOM 68 NE1 TRP A 45 27.494 57.195 103.525 1.00 0.00 N
+ATOM 69 CE3 TRP A 45 30.384 55.129 103.076 1.00 0.00 C
+ATOM 70 CZ3 TRP A 45 30.076 54.380 101.931 1.00 0.00 C
+ATOM 71 CH2 TRP A 45 28.857 54.554 101.261 1.00 0.00 C
+ATOM 72 CZ2 TRP A 45 27.910 55.483 101.719 1.00 0.00 C
+ATOM 73 N LEU A 46 32.348 55.562 107.749 1.00134.07 N
+ATOM 74 CA LEU A 46 33.629 55.547 108.420 1.00148.91 C
+ATOM 75 C LEU A 46 34.767 55.373 107.415 1.00151.60 C
+ATOM 76 O LEU A 46 34.690 54.498 106.561 1.00154.28 O
+ATOM 77 CB LEU A 46 33.667 54.407 109.418 1.00168.20 C
+ATOM 78 CG LEU A 46 32.615 54.416 110.552 1.00 0.00 C
+ATOM 79 CD1 LEU A 46 32.730 53.143 111.403 1.00 0.00 C
+ATOM 80 CD2 LEU A 46 32.778 55.615 111.498 1.00 0.00 C
+ATOM 81 N LEU A 47 35.813 56.202 107.529 1.00143.00 N
+ATOM 82 CA LEU A 47 36.976 56.178 106.614 1.00129.45 C
+ATOM 83 C LEU A 47 38.227 55.669 107.315 1.00128.79 C
+ATOM 84 O LEU A 47 38.564 56.140 108.453 1.00130.15 O
+ATOM 85 CB LEU A 47 37.385 57.604 106.189 1.00111.54 C
+ATOM 86 CG LEU A 47 36.329 58.459 105.449 1.00 0.00 C
+ATOM 87 CD1 LEU A 47 36.872 59.870 105.179 1.00 0.00 C
+ATOM 88 CD2 LEU A 47 35.926 57.856 104.095 1.00 0.00 C
+ATOM 89 N ASP A 48 38.960 54.764 106.661 1.00130.25 N
+ATOM 90 CA ASP A 48 40.239 54.309 107.242 1.00132.06 C
+ATOM 91 C ASP A 48 41.428 55.263 106.946 1.00126.06 C
+ATOM 92 O ASP A 48 41.599 55.754 105.835 1.00130.02 O
+ATOM 93 CB ASP A 48 40.567 52.859 106.828 1.00131.93 C
+ATOM 94 CG ASP A 48 41.653 52.213 107.717 1.00123.03 C
+ATOM 95 OD1 ASP A 48 42.506 52.937 108.267 1.00111.22 O
+ATOM 96 OD2 ASP A 48 41.659 50.971 107.862 1.00124.20 O
+ATOM 97 N ALA A 49 42.257 55.540 107.930 1.00116.10 N
+ATOM 98 CA ALA A 49 43.320 56.485 107.676 1.00112.49 C
+ATOM 99 C ALA A 49 44.687 55.827 107.858 1.00111.71 C
+ATOM 100 O ALA A 49 45.665 56.462 108.281 1.00116.53 O
+ATOM 101 CB ALA A 49 43.162 57.682 108.603 1.00112.17 C
+ATOM 102 N ARG A 50 44.758 54.543 107.546 1.00107.44 N
+ATOM 103 CA ARG A 50 45.981 53.790 107.792 1.00107.15 C
+ATOM 104 C ARG A 50 46.735 53.534 106.506 1.00117.96 C
+ATOM 105 O ARG A 50 46.285 52.752 105.638 1.00121.49 O
+ATOM 106 CB ARG A 50 45.658 52.443 108.445 1.00104.09 C
+ATOM 107 CG ARG A 50 46.875 51.572 108.838 1.00 0.00 C
+ATOM 108 CD ARG A 50 46.504 50.274 109.577 1.00 0.00 C
+ATOM 109 NE ARG A 50 47.783 49.522 109.817 1.00 0.00 N
+ATOM 110 CZ ARG A 50 48.561 49.727 110.889 1.00 0.00 C
+ATOM 111 NH1 ARG A 50 49.673 49.004 111.003 1.00 0.00 N
+ATOM 112 NH2 ARG A 50 48.255 50.621 111.824 1.00 0.00 N
+ATOM 113 N GLY A 51 47.891 54.168 106.375 1.00123.72 N
+ATOM 114 CA GLY A 51 48.669 54.025 105.163 1.00133.40 C
+ATOM 115 C GLY A 51 48.271 55.079 104.150 1.00137.25 C
+ATOM 116 O GLY A 51 49.051 55.460 103.279 1.00141.07 O
+ATOM 117 N GLN A 52 47.040 55.558 104.267 1.00141.12 N
+ATOM 118 CA GLN A 52 46.539 56.611 103.402 1.00144.12 C
+ATOM 119 C GLN A 52 47.211 57.910 103.786 1.00136.76 C
+ATOM 120 O GLN A 52 47.158 58.299 104.937 1.00140.71 O
+ATOM 121 CB GLN A 52 45.026 56.762 103.566 1.00157.29 C
+ATOM 122 CG GLN A 52 44.181 55.527 103.148 1.00 0.00 C
+ATOM 123 CD GLN A 52 44.258 55.246 101.644 1.00 0.00 C
+ATOM 124 OE1 GLN A 52 44.034 56.125 100.813 1.00 0.00 O
+ATOM 125 NE2 GLN A 52 44.585 53.987 101.274 1.00 0.00 N
+ATOM 126 N GLN A 53 47.870 58.585 102.832 1.00122.83 N
+ATOM 127 CA GLN A 53 48.542 59.867 103.086 1.00113.17 C
+ATOM 128 C GLN A 53 47.511 60.940 103.365 1.00113.35 C
+ATOM 129 O GLN A 53 46.358 60.778 102.917 1.00114.04 O
+ATOM 130 CB GLN A 53 49.231 60.173 101.779 1.00112.27 C
+ATOM 131 CG GLN A 53 50.379 59.204 101.385 1.00 0.00 C
+ATOM 132 CD GLN A 53 51.042 59.589 100.058 1.00 0.00 C
+ATOM 133 OE1 GLN A 53 50.437 60.227 99.199 1.00 0.00 O
+ATOM 134 NE2 GLN A 53 52.324 59.194 99.879 1.00 0.00 N
+ATOM 135 N LEU A 54 47.932 62.000 104.067 1.00111.49 N
+ATOM 136 CA LEU A 54 47.027 63.006 104.630 1.00105.19 C
+ATOM 137 C LEU A 54 46.362 63.843 103.529 1.00109.88 C
+ATOM 138 O LEU A 54 45.203 64.294 103.625 1.00105.47 O
+ATOM 139 CB LEU A 54 47.796 63.907 105.601 1.00 96.59 C
+ATOM 140 CG LEU A 54 47.023 64.988 106.386 1.00 99.58 C
+ATOM 141 CD1 LEU A 54 46.103 64.325 107.409 1.00101.47 C
+ATOM 142 CD2 LEU A 54 47.907 66.080 107.070 1.00 82.71 C
+ATOM 143 N PRO A 55 47.104 64.045 102.463 1.00118.58 N
+ATOM 144 CA PRO A 55 46.491 64.632 101.298 1.00126.52 C
+ATOM 145 C PRO A 55 45.216 63.905 100.920 1.00132.76 C
+ATOM 146 O PRO A 55 44.127 64.370 101.261 1.00137.38 O
+ATOM 147 CB PRO A 55 47.454 64.578 100.149 1.00 0.00 C
+ATOM 148 CG PRO A 55 48.835 64.539 100.811 1.00 0.00 C
+ATOM 149 CD PRO A 55 48.602 63.680 102.058 1.00 0.00 C
+ATOM 150 N HIS A 56 45.348 62.763 100.244 1.00134.78 N
+ATOM 151 CA HIS A 56 44.192 62.055 99.683 1.00142.01 C
+ATOM 152 C HIS A 56 43.073 61.858 100.719 1.00140.34 C
+ATOM 153 O HIS A 56 41.847 62.014 100.426 1.00143.57 O
+ATOM 154 CB HIS A 56 44.617 60.710 99.041 1.00147.90 C
+ATOM 155 CG HIS A 56 43.481 59.937 98.429 1.00 0.00 C
+ATOM 156 ND1 HIS A 56 42.827 60.308 97.274 1.00 0.00 N
+ATOM 157 CD2 HIS A 56 42.891 58.786 98.849 1.00 0.00 C
+ATOM 158 CE1 HIS A 56 41.874 59.374 97.040 1.00 0.00 C
+ATOM 159 NE2 HIS A 56 41.879 58.428 97.978 1.00 0.00 N
+ATOM 160 N VAL A 57 43.494 61.542 101.939 1.00128.32 N
+ATOM 161 CA VAL A 57 42.542 61.267 102.999 1.00115.53 C
+ATOM 162 C VAL A 57 41.719 62.516 103.223 1.00109.10 C
+ATOM 163 O VAL A 57 40.480 62.521 102.992 1.00102.76 O
+ATOM 164 CB VAL A 57 43.305 60.884 104.251 1.00113.58 C
+ATOM 165 CG1 VAL A 57 42.420 60.753 105.510 1.00 0.00 C
+ATOM 166 CG2 VAL A 57 44.101 59.576 104.070 1.00 0.00 C
+ATOM 167 N ALA A 58 42.425 63.578 103.626 1.00112.53 N
+ATOM 168 CA ALA A 58 41.795 64.824 104.029 1.00121.32 C
+ATOM 169 C ALA A 58 40.863 65.328 102.946 1.00135.62 C
+ATOM 170 O ALA A 58 39.745 65.806 103.184 1.00142.77 O
+ATOM 171 CB ALA A 58 42.848 65.851 104.327 1.00114.83 C
+ATOM 172 N LYS A 59 41.330 65.210 101.728 1.00150.06 N
+ATOM 173 CA LYS A 59 40.548 65.706 100.625 1.00163.57 C
+ATOM 174 C LYS A 59 39.214 65.003 100.542 1.00148.52 C
+ATOM 175 O LYS A 59 38.163 65.654 100.486 1.00146.20 O
+ATOM 176 CB LYS A 59 41.289 65.495 99.331 1.00197.21 C
+ATOM 177 CG LYS A 59 40.577 66.004 98.060 1.00 0.00 C
+ATOM 178 CD LYS A 59 41.405 65.803 96.777 1.00 0.00 C
+ATOM 179 CE LYS A 59 40.660 66.278 95.522 1.00 0.00 C
+ATOM 180 NZ LYS A 59 41.480 66.069 94.332 1.00 0.00 N
+ATOM 181 N ILE A 60 39.258 63.674 100.526 1.00126.66 N
+ATOM 182 CA ILE A 60 38.014 62.948 100.391 1.00105.96 C
+ATOM 183 C ILE A 60 37.067 63.295 101.518 1.00101.32 C
+ATOM 184 O ILE A 60 35.845 63.459 101.312 1.00108.71 O
+ATOM 185 CB ILE A 60 38.260 61.455 100.429 1.00 89.62 C
+ATOM 186 CG1 ILE A 60 39.102 60.934 99.237 1.00 0.00 C
+ATOM 187 CG2 ILE A 60 36.982 60.615 100.650 1.00 0.00 C
+ATOM 188 CD1 ILE A 60 38.448 61.155 97.862 1.00 0.00 C
+ATOM 189 N ALA A 61 37.621 63.366 102.722 1.00 88.65 N
+ATOM 190 CA ALA A 61 36.791 63.707 103.861 1.00 82.06 C
+ATOM 191 C ALA A 61 36.073 65.047 103.648 1.00 81.18 C
+ATOM 192 O ALA A 61 34.837 65.099 103.575 1.00 81.78 O
+ATOM 193 CB ALA A 61 37.625 63.788 105.090 1.00 84.56 C
+ATOM 194 N ALA A 62 36.837 66.129 103.525 1.00 86.63 N
+ATOM 195 CA ALA A 62 36.254 67.458 103.306 1.00 94.05 C
+ATOM 196 C ALA A 62 35.190 67.408 102.195 1.00102.01 C
+ATOM 197 O ALA A 62 34.162 68.129 102.216 1.00102.73 O
+ATOM 198 CB ALA A 62 37.378 68.498 102.964 1.00 69.94 C
+ATOM 199 N HIS A 63 35.431 66.515 101.241 1.00106.83 N
+ATOM 200 CA HIS A 63 34.547 66.334 100.107 1.00114.50 C
+ATOM 201 C HIS A 63 33.212 65.750 100.538 1.00114.80 C
+ATOM 202 O HIS A 63 32.143 66.222 100.120 1.00119.81 O
+ATOM 203 CB HIS A 63 35.237 65.487 99.034 1.00122.03 C
+ATOM 204 CG HIS A 63 34.421 65.296 97.785 1.00 0.00 C
+ATOM 205 ND1 HIS A 63 34.156 66.296 96.875 1.00 0.00 N
+ATOM 206 CD2 HIS A 63 33.809 64.178 97.312 1.00 0.00 C
+ATOM 207 CE1 HIS A 63 33.399 65.749 95.893 1.00 0.00 C
+ATOM 208 NE2 HIS A 63 33.165 64.458 96.122 1.00 0.00 N
+ATOM 209 N TYR A 64 33.248 64.750 101.403 1.00110.38 N
+ATOM 210 CA TYR A 64 32.000 64.119 101.802 1.00107.42 C
+ATOM 211 C TYR A 64 31.182 64.972 102.763 1.00 97.96 C
+ATOM 212 O TYR A 64 29.965 65.069 102.649 1.00 94.92 O
+ATOM 213 CB TYR A 64 32.280 62.727 102.318 1.00113.30 C
+ATOM 214 CG TYR A 64 32.683 61.764 101.225 1.00 0.00 C
+ATOM 215 CD1 TYR A 64 32.806 62.208 99.925 1.00 0.00 C
+ATOM 216 CD2 TYR A 64 32.928 60.440 101.529 1.00 0.00 C
+ATOM 217 CE1 TYR A 64 33.179 61.316 98.913 1.00 0.00 C
+ATOM 218 CE2 TYR A 64 33.302 59.548 100.517 1.00 0.00 C
+ATOM 219 CZ TYR A 64 33.428 59.973 99.220 1.00 0.00 C
+ATOM 220 OH TYR A 64 33.802 59.080 98.208 1.00 0.00 O
+ATOM 221 N MET A 65 31.866 65.638 103.671 1.00 92.23 N
+ATOM 222 CA MET A 65 31.214 66.646 104.514 1.00 92.40 C
+ATOM 223 C MET A 65 30.475 67.791 103.747 1.00 90.01 C
+ATOM 224 O MET A 65 29.384 68.225 104.146 1.00 83.46 O
+ATOM 225 CB MET A 65 32.249 67.227 105.527 1.00 84.27 C
+ATOM 226 CG MET A 65 32.717 66.264 106.642 1.00 0.00 C
+ATOM 227 SD MET A 65 31.303 65.760 107.675 1.00 0.00 S
+ATOM 228 CE MET A 65 30.936 67.364 108.454 1.00 0.00 C
+ATOM 229 N THR A 66 31.082 68.296 102.668 1.00 91.78 N
+ATOM 230 CA THR A 66 30.411 69.364 101.906 1.00 84.04 C
+ATOM 231 C THR A 66 29.272 68.776 101.106 1.00 84.71 C
+ATOM 232 O THR A 66 28.230 69.414 100.938 1.00 83.89 O
+ATOM 233 CB THR A 66 31.433 70.108 101.018 1.00 78.93 C
+ATOM 234 OG1 THR A 66 32.074 69.237 100.090 1.00 0.00 O
+ATOM 235 CG2 THR A 66 32.528 70.881 101.761 1.00 0.00 C
+ATOM 236 N GLY A 67 29.463 67.542 100.636 1.00 86.08 N
+ATOM 237 CA GLY A 67 28.548 66.999 99.615 1.00 92.57 C
+ATOM 238 C GLY A 67 29.256 66.249 98.456 1.00120.78 C
+ATOM 239 O GLY A 67 29.553 66.806 97.338 1.00106.70 O
+ATOM 240 N GLN A 68 29.537 64.970 98.734 1.00140.13 N
+ATOM 241 CA GLN A 68 30.201 64.092 97.789 1.00156.70 C
+ATOM 242 C GLN A 68 29.284 63.910 96.622 1.00162.36 C
+ATOM 243 O GLN A 68 29.504 64.443 95.549 1.00158.84 O
+ATOM 244 CB GLN A 68 30.485 62.727 98.422 1.00173.77 C
+ATOM 245 CG GLN A 68 31.251 61.719 97.523 1.00 0.00 C
+ATOM 246 CD GLN A 68 31.524 60.389 98.233 1.00 0.00 C
+ATOM 247 OE1 GLN A 68 31.026 60.131 99.327 1.00 0.00 O
+ATOM 248 NE2 GLN A 68 32.337 59.513 97.599 1.00 0.00 N
+ATOM 249 N HIS A 69 28.199 63.169 96.840 1.00175.17 N
+ATOM 250 CA HIS A 69 26.998 63.249 95.994 1.00190.41 C
+ATOM 251 C HIS A 69 26.217 64.579 96.001 1.00204.34 C
+ATOM 252 O HIS A 69 25.767 65.039 94.954 1.00203.53 O
+ATOM 253 CB HIS A 69 26.046 62.111 96.364 1.00190.66 C
+ATOM 254 CG HIS A 69 26.715 60.776 96.446 1.00193.57 C
+ATOM 255 ND1 HIS A 69 28.020 60.574 96.052 1.00195.03 N
+ATOM 256 CD2 HIS A 69 26.262 59.576 96.878 1.00196.09 C
+ATOM 257 CE1 HIS A 69 28.342 59.307 96.236 1.00197.32 C
+ATOM 258 NE2 HIS A 69 27.293 58.679 96.736 1.00198.05 N
+ATOM 259 N ARG A 70 26.039 65.175 97.178 1.00221.55 N
+ATOM 260 CA ARG A 70 24.871 66.064 97.430 1.00240.74 C
+ATOM 261 C ARG A 70 23.542 65.337 97.228 1.00262.31 C
+ATOM 262 O ARG A 70 23.119 65.126 96.092 1.00264.84 O
+ATOM 263 CB ARG A 70 24.901 67.279 96.502 1.00240.21 C
+ATOM 264 CG ARG A 70 26.182 68.134 96.679 1.00174.23 C
+ATOM 265 CD ARG A 70 25.949 69.640 96.524 1.00174.68 C
+ATOM 266 NE ARG A 70 27.057 70.426 97.103 1.00176.42 N
+ATOM 267 CZ ARG A 70 28.265 70.586 96.549 1.00180.18 C
+ATOM 268 NH1 ARG A 70 28.579 70.012 95.387 1.00182.68 N
+ATOM 269 NH2 ARG A 70 29.185 71.327 97.172 1.00181.46 N
+ATOM 270 N PRO A 71 22.882 64.965 98.324 1.00281.10 N
+ATOM 271 CA PRO A 71 21.603 64.246 98.235 1.00291.87 C
+ATOM 272 C PRO A 71 20.442 65.021 97.603 1.00297.67 C
+ATOM 273 O PRO A 71 19.739 64.462 96.763 1.00303.65 O
+ATOM 274 CB PRO A 71 21.279 63.953 99.704 1.00291.76 C
+ATOM 275 CG PRO A 71 22.637 63.748 100.329 1.00289.00 C
+ATOM 276 CD PRO A 71 23.498 64.821 99.656 1.00285.10 C
+ATOM 277 N ASP A 72 20.243 66.279 97.985 1.00295.71 N
+ATOM 278 CA ASP A 72 19.354 67.152 97.237 1.00292.55 C
+ATOM 279 C ASP A 72 20.157 68.229 96.523 1.00263.97 C
+ATOM 280 O ASP A 72 19.598 69.095 95.853 1.00263.42 O
+ATOM 281 CB ASP A 72 18.310 67.774 98.168 1.00315.21 C
+ATOM 282 CG ASP A 72 17.452 66.733 98.854 1.00333.97 C
+ATOM 283 OD1 ASP A 72 16.385 66.387 98.301 1.00339.82 O
+ATOM 284 OD2 ASP A 72 17.840 66.251 99.938 1.00340.51 O
+ATOM 285 N PHE A 73 21.475 68.166 96.675 1.00227.99 N
+ATOM 286 CA PHE A 73 22.361 69.052 95.955 1.00188.63 C
+ATOM 287 C PHE A 73 22.102 70.497 96.359 1.00160.45 C
+ATOM 288 O PHE A 73 21.987 71.365 95.513 1.00163.35 O
+ATOM 289 CB PHE A 73 22.100 68.902 94.458 1.00175.33 C
+ATOM 290 CG PHE A 73 22.248 67.488 93.934 1.00161.56 C
+ATOM 291 CD1 PHE A 73 23.482 67.002 93.546 1.00156.80 C
+ATOM 292 CD2 PHE A 73 21.157 66.658 93.797 1.00153.42 C
+ATOM 293 CE1 PHE A 73 23.627 65.711 93.050 1.00150.73 C
+ATOM 294 CE2 PHE A 73 21.306 65.364 93.300 1.00148.36 C
+ATOM 295 CZ PHE A 73 22.539 64.895 92.933 1.00146.19 C
+ATOM 296 N THR A 74 21.991 70.768 97.646 1.00134.27 N
+ATOM 297 CA THR A 74 21.604 72.103 98.060 1.00119.31 C
+ATOM 298 C THR A 74 22.661 72.737 98.974 1.00115.06 C
+ATOM 299 O THR A 74 22.876 72.280 100.101 1.00124.10 O
+ATOM 300 CB THR A 74 20.248 72.084 98.764 1.00118.39 C
+ATOM 301 OG1 THR A 74 19.982 73.372 99.347 1.00121.17 O
+ATOM 302 CG2 THR A 74 20.231 71.009 99.881 1.00243.07 C
+ATOM 303 N PRO A 75 23.321 73.798 98.502 1.00100.18 N
+ATOM 304 CA PRO A 75 24.300 74.598 99.255 1.00 98.34 C
+ATOM 305 C PRO A 75 23.724 75.250 100.525 1.00100.56 C
+ATOM 306 O PRO A 75 24.454 75.602 101.449 1.00 93.25 O
+ATOM 307 CB PRO A 75 24.680 75.712 98.263 1.00 91.01 C
+ATOM 308 CG PRO A 75 24.411 75.132 96.954 1.00 88.49 C
+ATOM 309 CD PRO A 75 23.192 74.269 97.127 1.00 92.15 C
+ATOM 310 N GLY A 76 22.412 75.440 100.527 1.00111.98 N
+ATOM 311 CA GLY A 76 21.749 76.123 101.598 1.00119.17 C
+ATOM 312 C GLY A 76 22.104 75.375 102.826 1.00123.65 C
+ATOM 313 O GLY A 76 22.737 75.921 103.733 1.00128.79 O
+ATOM 314 N MET A 77 21.724 74.108 102.861 1.00123.41 N
+ATOM 315 CA MET A 77 21.907 73.376 104.098 1.00124.55 C
+ATOM 316 C MET A 77 22.913 72.247 103.955 1.00113.82 C
+ATOM 317 O MET A 77 23.134 71.770 102.856 1.00106.74 O
+ATOM 318 CB MET A 77 20.553 72.907 104.673 1.00131.93 C
+ATOM 319 CG MET A 77 19.588 74.059 105.159 1.00302.59 C
+ATOM 320 SD MET A 77 20.137 75.135 106.564 1.00163.70 S
+ATOM 321 CE MET A 77 20.675 73.883 107.723 1.00 56.53 C
+ATOM 322 N MET A 78 23.544 71.880 105.072 1.00113.40 N
+ATOM 323 CA MET A 78 24.542 70.819 105.121 1.00114.42 C
+ATOM 324 C MET A 78 23.890 69.471 104.891 1.00111.55 C
+ATOM 325 O MET A 78 22.996 69.068 105.642 1.00111.64 O
+ATOM 326 CB MET A 78 25.240 70.795 106.487 1.00119.05 C
+ATOM 327 CG MET A 78 26.386 69.769 106.642 1.00 0.00 C
+ATOM 328 SD MET A 78 27.100 69.869 108.315 1.00 0.00 S
+ATOM 329 CE MET A 78 25.724 69.137 109.255 1.00 0.00 C
+ATOM 330 N THR A 79 24.302 68.774 103.841 1.00104.18 N
+ATOM 331 CA THR A 79 23.674 67.493 103.539 1.00 96.78 C
+ATOM 332 C THR A 79 24.719 66.408 103.562 1.00 85.79 C
+ATOM 333 O THR A 79 24.406 65.217 103.454 1.00 74.54 O
+ATOM 334 CB THR A 79 22.904 67.513 102.192 1.00121.24 C
+ATOM 335 OG1 THR A 79 23.759 67.800 101.088 1.00 0.00 O
+ATOM 336 CG2 THR A 79 21.711 68.472 102.117 1.00 0.00 C
+ATOM 337 N GLY A 80 25.966 66.831 103.719 1.00 89.98 N
+ATOM 338 CA GLY A 80 27.089 65.914 103.705 1.00 97.44 C
+ATOM 339 C GLY A 80 26.944 64.768 104.688 1.00101.77 C
+ATOM 340 O GLY A 80 26.473 64.931 105.805 1.00100.61 O
+ATOM 341 N ASP A 81 27.367 63.591 104.271 1.00114.48 N
+ATOM 342 CA ASP A 81 27.272 62.419 105.117 1.00130.70 C
+ATOM 343 C ASP A 81 28.282 62.491 106.243 1.00130.50 C
+ATOM 344 O ASP A 81 29.352 63.064 106.076 1.00133.20 O
+ATOM 345 CB ASP A 81 27.498 61.174 104.266 1.00151.08 C
+ATOM 346 CG ASP A 81 26.634 61.167 103.014 1.00167.72 C
+ATOM 347 OD1 ASP A 81 25.455 60.753 103.106 1.00172.54 O
+ATOM 348 OD2 ASP A 81 27.127 61.584 101.950 1.00174.70 O
+ATOM 349 N HIS A 82 27.941 61.916 107.391 1.00126.53 N
+ATOM 350 CA HIS A 82 28.827 61.967 108.565 1.00121.69 C
+ATOM 351 C HIS A 82 30.032 61.095 108.380 1.00117.99 C
+ATOM 352 O HIS A 82 29.924 59.959 107.931 1.00119.77 O
+ATOM 353 CB HIS A 82 28.125 61.478 109.820 1.00116.72 C
+ATOM 354 CG HIS A 82 28.916 61.681 111.083 1.00 0.00 C
+ATOM 355 ND1 HIS A 82 29.956 60.869 111.482 1.00 0.00 N
+ATOM 356 CD2 HIS A 82 28.790 62.638 112.040 1.00 0.00 C
+ATOM 357 CE1 HIS A 82 30.416 61.363 112.657 1.00 0.00 C
+ATOM 358 NE2 HIS A 82 29.732 62.442 113.032 1.00 0.00 N
+ATOM 359 N VAL A 83 31.187 61.613 108.754 1.00111.75 N
+ATOM 360 CA VAL A 83 32.410 60.913 108.431 1.00111.55 C
+ATOM 361 C VAL A 83 33.149 60.692 109.706 1.00112.91 C
+ATOM 362 O VAL A 83 33.375 61.646 110.495 1.00115.80 O
+ATOM 363 CB VAL A 83 33.320 61.719 107.467 1.00101.88 C
+ATOM 364 CG1 VAL A 83 34.610 60.973 107.223 1.00 97.40 C
+ATOM 365 CG2 VAL A 83 32.608 61.999 106.138 1.00107.22 C
+ATOM 366 N VAL A 84 33.526 59.434 109.920 1.00108.89 N
+ATOM 367 CA VAL A 84 34.313 59.114 111.101 1.00102.90 C
+ATOM 368 C VAL A 84 35.625 58.508 110.750 1.00 87.49 C
+ATOM 369 O VAL A 84 35.674 57.403 110.262 1.00 74.16 O
+ATOM 370 CB VAL A 84 33.642 58.116 112.023 1.00106.64 C
+ATOM 371 CG1 VAL A 84 34.537 57.904 113.205 1.00103.24 C
+ATOM 372 CG2 VAL A 84 32.329 58.676 112.492 1.00111.23 C
+ATOM 373 N ILE A 85 36.684 59.233 111.068 1.00 90.71 N
+ATOM 374 CA ILE A 85 38.016 58.792 110.758 1.00 97.31 C
+ATOM 375 C ILE A 85 38.587 57.925 111.839 1.00 96.81 C
+ATOM 376 O ILE A 85 38.606 58.331 113.034 1.00 96.02 O
+ATOM 377 CB ILE A 85 38.945 59.981 110.602 1.00106.23 C
+ATOM 378 CG1 ILE A 85 38.493 60.983 109.509 1.00 0.00 C
+ATOM 379 CG2 ILE A 85 40.435 59.598 110.459 1.00 0.00 C
+ATOM 380 CD1 ILE A 85 38.389 60.372 108.102 1.00 0.00 C
+ATOM 381 N THR A 86 39.219 56.822 111.456 1.00 95.08 N
+ATOM 382 CA THR A 86 39.757 55.879 112.432 1.00 97.55 C
+ATOM 383 C THR A 86 41.255 55.624 112.260 1.00108.51 C
+ATOM 384 O THR A 86 41.811 55.805 111.180 1.00109.56 O
+ATOM 385 CB THR A 86 39.039 54.533 112.347 1.00 91.77 C
+ATOM 386 OG1 THR A 86 39.219 53.907 111.079 1.00 0.00 O
+ATOM 387 CG2 THR A 86 37.536 54.556 112.644 1.00 0.00 C
+ATOM 388 N ASN A 87 41.895 55.199 113.345 1.00121.08 N
+ATOM 389 CA ASN A 87 43.374 55.209 113.434 1.00128.52 C
+ATOM 390 C ASN A 87 43.918 56.630 113.283 1.00136.53 C
+ATOM 391 O ASN A 87 43.432 57.547 113.941 1.00139.58 O
+ATOM 392 CB ASN A 87 43.952 54.282 112.349 1.00124.48 C
+ATOM 393 CG ASN A 87 43.168 53.003 112.206 1.00125.46 C
+ATOM 394 OD1 ASN A 87 41.979 53.024 111.901 1.00131.92 O
+ATOM 395 ND2 ASN A 87 43.833 51.875 112.424 1.00120.60 N
+ATOM 396 N ILE A 88 44.930 56.814 112.440 1.00139.52 N
+ATOM 397 CA ILE A 88 45.204 58.135 111.856 1.00143.35 C
+ATOM 398 C ILE A 88 46.130 58.880 112.793 1.00147.38 C
+ATOM 399 O ILE A 88 46.523 60.011 112.520 1.00151.33 O
+ATOM 400 CB ILE A 88 43.887 58.921 111.701 1.00141.90 C
+ATOM 401 CG1 ILE A 88 42.885 58.267 110.716 1.00 0.00 C
+ATOM 402 CG2 ILE A 88 44.085 60.426 111.414 1.00 0.00 C
+ATOM 403 CD1 ILE A 88 41.482 58.896 110.737 1.00 0.00 C
+ATOM 404 N LYS A 89 46.477 58.242 113.904 1.00143.19 N
+ATOM 405 CA LYS A 89 47.845 58.249 114.392 1.00140.43 C
+ATOM 406 C LYS A 89 48.820 57.527 113.456 1.00135.22 C
+ATOM 407 O LYS A 89 50.027 57.744 113.523 1.00133.61 O
+ATOM 408 CB LYS A 89 47.898 57.657 115.782 1.00143.06 C
+ATOM 409 CG LYS A 89 47.600 56.146 115.879 1.00 0.00 C
+ATOM 410 CD LYS A 89 47.630 55.611 117.323 1.00 0.00 C
+ATOM 411 CE LYS A 89 47.363 54.101 117.391 1.00 0.00 C
+ATOM 412 NZ LYS A 89 47.373 53.643 118.778 1.00 0.00 N
+ATOM 413 N ASP A 90 48.304 56.669 112.584 1.00134.72 N
+ATOM 414 CA ASP A 90 49.169 55.999 111.610 1.00137.63 C
+ATOM 415 C ASP A 90 49.111 56.672 110.223 1.00140.30 C
+ATOM 416 O ASP A 90 49.311 56.037 109.189 1.00144.73 O
+ATOM 417 CB ASP A 90 48.802 54.534 111.496 1.00140.37 C
+ATOM 418 CG ASP A 90 47.378 54.325 111.001 1.00 0.00 C
+ATOM 419 OD1 ASP A 90 46.865 55.222 110.286 1.00 0.00 O
+ATOM 420 OD2 ASP A 90 46.795 53.266 111.334 1.00 0.00 O
+ATOM 421 N ALA A 91 48.826 57.966 110.216 1.00139.79 N
+ATOM 422 CA ALA A 91 48.786 58.711 108.983 1.00141.85 C
+ATOM 423 C ALA A 91 50.120 58.565 108.286 1.00136.24 C
+ATOM 424 O ALA A 91 51.188 58.532 108.913 1.00136.72 O
+ATOM 425 CB ALA A 91 48.520 60.197 109.218 1.00152.01 C
+ATOM 426 N VAL A 92 50.056 58.464 106.972 1.00124.89 N
+ATOM 427 CA VAL A 92 51.268 58.350 106.189 1.00112.08 C
+ATOM 428 C VAL A 92 51.653 59.752 105.703 1.00100.07 C
+ATOM 429 O VAL A 92 50.772 60.550 105.374 1.00 94.22 O
+ATOM 430 CB VAL A 92 51.032 57.387 105.028 1.00110.33 C
+ATOM 431 CG1 VAL A 92 52.231 57.261 104.064 1.00 0.00 C
+ATOM 432 CG2 VAL A 92 50.639 55.977 105.512 1.00 0.00 C
+ATOM 433 N MET A 93 52.954 60.069 105.719 1.00100.54 N
+ATOM 434 CA MET A 93 53.496 61.256 105.010 1.00106.83 C
+ATOM 435 C MET A 93 54.645 60.886 104.079 1.00124.77 C
+ATOM 436 O MET A 93 55.063 59.721 103.972 1.00129.73 O
+ATOM 437 CB MET A 93 54.002 62.313 105.961 1.00102.29 C
+ATOM 438 CG MET A 93 52.949 62.926 106.912 1.00 0.00 C
+ATOM 439 SD MET A 93 53.716 64.195 107.970 1.00 0.00 S
+ATOM 440 CE MET A 93 53.955 65.498 106.721 1.00 0.00 C
+ATOM 441 N THR A 94 55.070 61.894 103.324 1.00138.90 N
+ATOM 442 CA THR A 94 56.081 61.743 102.291 1.00155.13 C
+ATOM 443 C THR A 94 57.445 61.361 102.849 1.00165.63 C
+ATOM 444 O THR A 94 58.135 60.513 102.286 1.00168.44 O
+ATOM 445 CB THR A 94 56.232 63.039 101.487 1.00162.84 C
+ATOM 446 OG1 THR A 94 54.945 63.642 101.307 1.00161.90 O
+ATOM 447 CG2 THR A 94 56.847 62.754 100.134 1.00171.16 C
+ATOM 448 N GLY A 95 57.835 61.986 103.957 1.00169.14 N
+ATOM 449 CA GLY A 95 59.199 62.466 104.103 1.00170.83 C
+ATOM 450 C GLY A 95 59.410 63.519 105.175 1.00168.46 C
+ATOM 451 O GLY A 95 60.099 63.260 106.161 1.00169.27 O
+ATOM 452 N ASP A 96 58.838 64.704 104.995 1.00166.60 N
+ATOM 453 CA ASP A 96 59.009 65.766 105.990 1.00166.18 C
+ATOM 454 C ASP A 96 57.979 65.653 107.108 1.00155.35 C
+ATOM 455 O ASP A 96 57.102 66.503 107.243 1.00152.95 O
+ATOM 456 CB ASP A 96 58.925 67.158 105.350 1.00177.12 C
+ATOM 457 CG ASP A 96 60.110 67.457 104.444 1.00 0.00 C
+ATOM 458 OD1 ASP A 96 61.260 67.170 104.862 1.00 0.00 O
+ATOM 459 OD2 ASP A 96 59.873 67.975 103.326 1.00 0.00 O
+ATOM 460 N ASN A 97 58.101 64.609 107.917 1.00143.91 N
+ATOM 461 CA ASN A 97 57.494 64.586 109.240 1.00127.72 C
+ATOM 462 C ASN A 97 58.091 65.658 110.138 1.00119.26 C
+ATOM 463 O ASN A 97 57.375 66.345 110.859 1.00113.88 O
+ATOM 464 CB ASN A 97 57.701 63.213 109.873 1.00121.36 C
+ATOM 465 CG ASN A 97 56.835 62.103 109.269 1.00 0.00 C
+ATOM 466 OD1 ASN A 97 55.750 62.328 108.730 1.00 0.00 O
+ATOM 467 ND2 ASN A 97 57.329 60.847 109.357 1.00 0.00 N
+ATOM 468 N TRP A 98 59.408 65.807 110.072 1.00123.07 N
+ATOM 469 CA TRP A 98 60.154 66.460 111.131 1.00130.40 C
+ATOM 470 C TRP A 98 60.585 67.853 110.710 1.00147.61 C
+ATOM 471 O TRP A 98 60.988 68.682 111.516 1.00140.93 O
+ATOM 472 CB TRP A 98 61.358 65.607 111.504 1.00123.66 C
+ATOM 473 CG TRP A 98 62.301 65.280 110.353 1.00 0.00 C
+ATOM 474 CD1 TRP A 98 62.311 64.189 109.528 1.00 0.00 C
+ATOM 475 CD2 TRP A 98 63.390 66.127 109.940 1.00 0.00 C
+ATOM 476 CE2 TRP A 98 64.017 65.479 108.853 1.00 0.00 C
+ATOM 477 NE1 TRP A 98 63.345 64.303 108.618 1.00 0.00 N
+ATOM 478 CE3 TRP A 98 63.862 67.360 110.409 1.00 0.00 C
+ATOM 479 CZ3 TRP A 98 64.971 67.931 109.770 1.00 0.00 C
+ATOM 480 CH2 TRP A 98 65.593 67.286 108.691 1.00 0.00 C
+ATOM 481 CZ2 TRP A 98 65.120 66.052 108.221 1.00 0.00 C
+ATOM 482 N ILE A 99 60.474 68.122 109.428 1.00173.50 N
+ATOM 483 CA ILE A 99 60.995 69.358 108.916 1.00198.13 C
+ATOM 484 C ILE A 99 59.901 69.933 108.045 1.00226.95 C
+ATOM 485 O ILE A 99 58.960 69.221 107.706 1.00234.11 O
+ATOM 486 CB ILE A 99 62.277 69.054 108.140 1.00193.60 C
+ATOM 487 CG1 ILE A 99 63.055 70.322 107.705 1.00 0.00 C
+ATOM 488 CG2 ILE A 99 62.082 68.062 106.971 1.00 0.00 C
+ATOM 489 CD1 ILE A 99 64.490 70.044 107.225 1.00 0.00 C
+ATOM 490 N ARG A 100 60.006 71.219 107.724 1.00252.88 N
+ATOM 491 CA ARG A 100 59.026 71.908 106.878 1.00282.14 C
+ATOM 492 C ARG A 100 57.621 71.927 107.485 1.00253.01 C
+ATOM 493 O ARG A 100 57.127 72.978 107.899 1.00265.37 O
+ATOM 494 CB ARG A 100 59.005 71.315 105.454 1.00333.84 C
+ATOM 495 CG ARG A 100 60.272 71.559 104.600 1.00 0.00 C
+ATOM 496 CD ARG A 100 60.212 70.930 103.197 1.00 0.00 C
+ATOM 497 NE ARG A 100 61.511 71.255 102.512 1.00 0.00 N
+ATOM 498 CZ ARG A 100 61.835 70.784 101.300 1.00 0.00 C
+ATOM 499 NH1 ARG A 100 63.011 71.135 100.786 1.00 0.00 N
+ATOM 500 NH2 ARG A 100 61.023 69.988 100.610 1.00 0.00 N
+ATOM 501 N VAL A 101 56.983 70.762 107.540 1.00220.05 N
+ATOM 502 CA VAL A 101 55.600 70.662 107.995 1.00175.18 C
+ATOM 503 C VAL A 101 55.550 70.957 109.424 1.00154.08 C
+ATOM 504 O VAL A 101 55.906 70.113 110.203 1.00148.42 O
+ATOM 505 CB VAL A 101 55.068 69.250 107.820 1.00142.98 C
+ATOM 506 CG1 VAL A 101 53.628 69.053 108.342 1.00 0.00 C
+ATOM 507 CG2 VAL A 101 55.129 68.783 106.352 1.00 0.00 C
+ATOM 508 N PRO A 102 55.086 72.148 109.764 1.00154.35 N
+ATOM 509 CA PRO A 102 54.993 72.557 111.157 1.00161.75 C
+ATOM 510 C PRO A 102 53.659 73.194 111.455 1.00163.99 C
+ATOM 511 O PRO A 102 53.290 74.186 110.817 1.00169.60 O
+ATOM 512 CB PRO A 102 56.046 73.579 111.482 1.00175.60 C
+ATOM 513 CG PRO A 102 56.334 74.268 110.144 1.00 0.00 C
+ATOM 514 CD PRO A 102 56.169 73.136 109.125 1.00 0.00 C
+ATOM 515 N ILE A 103 52.935 72.661 112.436 1.00150.66 N
+ATOM 516 CA ILE A 103 51.591 73.201 112.590 1.00136.83 C
+ATOM 517 C ILE A 103 51.781 74.523 113.391 1.00106.61 C
+ATOM 518 O ILE A 103 52.433 74.543 114.436 1.00106.32 O
+ATOM 519 CB ILE A 103 50.738 72.146 113.247 1.00130.49 C
+ATOM 520 CG1 ILE A 103 50.680 70.814 112.457 1.00 0.00 C
+ATOM 521 CG2 ILE A 103 49.332 72.641 113.655 1.00 0.00 C
+ATOM 522 CD1 ILE A 103 50.106 70.950 111.037 1.00 0.00 C
+ATOM 523 N THR A 104 51.269 75.643 112.889 1.00112.45 N
+ATOM 524 CA THR A 104 51.369 76.938 113.595 1.00118.68 C
+ATOM 525 C THR A 104 50.201 77.138 114.534 1.00120.87 C
+ATOM 526 O THR A 104 49.038 76.927 114.172 1.00124.88 O
+ATOM 527 CB THR A 104 51.259 78.168 112.671 1.00128.55 C
+ATOM 528 OG1 THR A 104 52.324 78.197 111.724 1.00137.31 O
+ATOM 529 CG2 THR A 104 51.287 79.445 113.486 1.00125.04 C
+ATOM 530 N TRP A 105 50.487 77.607 115.734 1.00117.76 N
+ATOM 531 CA TRP A 105 49.431 77.787 116.721 1.00117.03 C
+ATOM 532 C TRP A 105 49.819 78.897 117.655 1.00111.99 C
+ATOM 533 O TRP A 105 50.642 78.692 118.535 1.00116.91 O
+ATOM 534 CB TRP A 105 49.222 76.474 117.485 1.00123.68 C
+ATOM 535 CG TRP A 105 48.037 76.464 118.443 1.00 0.00 C
+ATOM 536 CD1 TRP A 105 46.893 77.212 118.409 1.00 0.00 C
+ATOM 537 CD2 TRP A 105 47.944 75.609 119.598 1.00 0.00 C
+ATOM 538 CE2 TRP A 105 46.708 75.899 120.218 1.00 0.00 C
+ATOM 539 NE1 TRP A 105 46.085 76.876 119.479 1.00 0.00 N
+ATOM 540 CE3 TRP A 105 48.806 74.642 120.134 1.00 0.00 C
+ATOM 541 CZ3 TRP A 105 48.407 73.973 121.299 1.00 0.00 C
+ATOM 542 CH2 TRP A 105 47.180 74.261 121.912 1.00 0.00 C
+ATOM 543 CZ2 TRP A 105 46.317 75.229 121.376 1.00 0.00 C
+ATOM 544 N GLN A 106 49.256 80.081 117.466 1.00108.87 N
+ATOM 545 CA GLN A 106 49.537 81.162 118.401 1.00125.54 C
+ATOM 546 C GLN A 106 48.308 81.495 119.225 1.00130.47 C
+ATOM 547 O GLN A 106 47.261 80.901 119.031 1.00133.44 O
+ATOM 548 CB GLN A 106 50.078 82.391 117.676 1.00142.89 C
+ATOM 549 CG GLN A 106 49.099 83.061 116.673 1.00 0.00 C
+ATOM 550 CD GLN A 106 49.719 84.274 115.971 1.00 0.00 C
+ATOM 551 OE1 GLN A 106 50.815 84.718 116.304 1.00 0.00 O
+ATOM 552 NE2 GLN A 106 49.001 84.831 114.968 1.00 0.00 N
+ATOM 553 N THR A 107 48.505 82.359 120.218 1.00128.22 N
+ATOM 554 CA THR A 107 47.487 82.768 121.183 1.00116.18 C
+ATOM 555 C THR A 107 46.755 84.050 120.819 1.00137.34 C
+ATOM 556 O THR A 107 46.939 84.602 119.733 1.00150.40 O
+ATOM 557 CB THR A 107 48.101 82.959 122.559 1.00 80.04 C
+ATOM 558 OG1 THR A 107 48.633 84.284 122.656 1.00 70.05 O
+ATOM 559 CG2 THR A 107 49.209 81.960 122.768 1.00 65.41 C
+ATOM 560 N ALA A 108 45.914 84.508 121.745 1.00147.78 N
+ATOM 561 CA ALA A 108 45.163 85.741 121.586 1.00162.77 C
+ATOM 562 C ALA A 108 46.068 86.955 121.478 1.00172.28 C
+ATOM 563 O ALA A 108 45.834 87.833 120.650 1.00192.24 O
+ATOM 564 CB ALA A 108 44.247 85.914 122.761 1.00 0.00 C
+ATOM 565 N TYR A 109 47.115 86.983 122.294 1.00158.69 N
+ATOM 566 CA TYR A 109 48.201 87.924 122.107 1.00148.20 C
+ATOM 567 C TYR A 109 49.457 87.081 122.077 1.00151.49 C
+ATOM 568 O TYR A 109 49.672 86.250 122.959 1.00146.73 O
+ATOM 569 CB TYR A 109 48.359 88.983 123.192 1.00130.29 C
+ATOM 570 CG TYR A 109 49.725 89.628 123.063 1.00116.65 C
+ATOM 571 CD1 TYR A 109 49.986 90.537 122.050 1.00116.02 C
+ATOM 572 CD2 TYR A 109 50.772 89.277 123.904 1.00103.27 C
+ATOM 573 CE1 TYR A 109 51.239 91.107 121.899 1.00106.91 C
+ATOM 574 CE2 TYR A 109 52.030 89.844 123.760 1.00 96.35 C
+ATOM 575 CZ TYR A 109 52.255 90.758 122.755 1.00 92.27 C
+ATOM 576 OH TYR A 109 53.493 91.330 122.599 1.00 71.26 O
+ATOM 577 N PRO A 110 50.331 87.337 121.115 1.00158.20 N
+ATOM 578 CA PRO A 110 51.654 86.732 121.135 1.00156.91 C
+ATOM 579 C PRO A 110 52.711 87.798 121.419 1.00169.52 C
+ATOM 580 O PRO A 110 52.715 88.852 120.785 1.00165.43 O
+ATOM 581 CB PRO A 110 51.931 86.039 119.801 1.00140.73 C
+ATOM 582 CG PRO A 110 51.098 86.825 118.783 1.00 0.00 C
+ATOM 583 CD PRO A 110 49.859 87.233 119.586 1.00 0.00 C
+ATOM 584 N GLY A 111 53.595 87.536 122.379 1.00180.66 N
+ATOM 585 CA GLY A 111 54.746 88.398 122.586 1.00202.11 C
+ATOM 586 C GLY A 111 56.053 87.633 122.683 1.00220.04 C
+ATOM 587 O GLY A 111 56.682 87.579 123.739 1.00222.97 O
+ATOM 588 N GLY A 112 56.470 87.058 121.558 1.00247.51 N
+ATOM 589 CA GLY A 112 57.670 86.223 121.518 1.00268.93 C
+ATOM 590 C GLY A 112 57.293 84.831 121.978 1.00277.41 C
+ATOM 591 O GLY A 112 58.114 83.914 122.011 1.00298.81 O
+ATOM 592 N LYS A 113 56.008 84.677 122.277 1.00269.05 N
+ATOM 593 CA LYS A 113 55.439 83.397 122.668 1.00254.21 C
+ATOM 594 C LYS A 113 55.576 82.396 121.529 1.00222.79 C
+ATOM 595 O LYS A 113 55.887 81.226 121.751 1.00221.78 O
+ATOM 596 CB LYS A 113 53.961 83.571 123.030 1.00264.19 C
+ATOM 597 CG LYS A 113 53.677 84.336 124.340 1.00 0.00 C
+ATOM 598 CD LYS A 113 52.175 84.494 124.639 1.00 0.00 C
+ATOM 599 CE LYS A 113 51.917 85.266 125.940 1.00 0.00 C
+ATOM 600 NZ LYS A 113 50.483 85.425 126.164 1.00 0.00 N
+ATOM 601 N TYR A 114 55.355 82.867 120.307 1.00184.48 N
+ATOM 602 CA TYR A 114 54.436 82.220 119.381 1.00141.51 C
+ATOM 603 C TYR A 114 54.939 80.828 119.028 1.00104.31 C
+ATOM 604 O TYR A 114 56.133 80.625 118.822 1.00 91.89 O
+ATOM 605 CB TYR A 114 54.314 83.054 118.108 1.00136.79 C
+ATOM 606 CG TYR A 114 55.614 83.158 117.345 1.00 0.00 C
+ATOM 607 CD1 TYR A 114 55.944 82.198 116.410 1.00 0.00 C
+ATOM 608 CD2 TYR A 114 56.472 84.213 117.584 1.00 0.00 C
+ATOM 609 CE1 TYR A 114 57.149 82.295 115.703 1.00 0.00 C
+ATOM 610 CE2 TYR A 114 57.677 84.309 116.877 1.00 0.00 C
+ATOM 611 CZ TYR A 114 58.019 83.365 115.945 1.00 0.00 C
+ATOM 612 OH TYR A 114 59.224 83.461 115.238 1.00 0.00 O
+ATOM 613 N ARG A 115 54.025 79.868 118.959 1.00 83.38 N
+ATOM 614 CA ARG A 115 54.310 78.525 119.443 1.00 81.82 C
+ATOM 615 C ARG A 115 54.282 77.534 118.290 1.00 80.72 C
+ATOM 616 O ARG A 115 53.275 77.428 117.594 1.00 83.61 O
+ATOM 617 CB ARG A 115 53.259 78.093 120.471 1.00 87.13 C
+ATOM 618 CG ARG A 115 53.460 76.693 121.098 1.00 0.00 C
+ATOM 619 CD ARG A 115 52.414 76.328 122.165 1.00 0.00 C
+ATOM 620 NE ARG A 115 52.742 74.943 122.650 1.00 0.00 N
+ATOM 621 CZ ARG A 115 52.016 74.303 123.577 1.00 0.00 C
+ATOM 622 NH1 ARG A 115 52.396 73.078 123.934 1.00 0.00 N
+ATOM 623 NH2 ARG A 115 50.943 74.851 124.138 1.00 0.00 N
+ATOM 624 N VAL A 116 55.372 76.799 118.081 1.00 88.49 N
+ATOM 625 CA VAL A 116 55.440 75.954 116.892 1.00 94.03 C
+ATOM 626 C VAL A 116 55.888 74.526 117.172 1.00 89.07 C
+ATOM 627 O VAL A 116 56.942 74.275 117.758 1.00 93.92 O
+ATOM 628 CB VAL A 116 56.370 76.586 115.843 1.00112.18 C
+ATOM 629 CG1 VAL A 116 56.528 75.746 114.557 1.00 0.00 C
+ATOM 630 CG2 VAL A 116 55.923 78.008 115.450 1.00 0.00 C
+ATOM 631 N ARG A 117 55.102 73.573 116.721 1.00 82.89 N
+ATOM 632 CA ARG A 117 55.469 72.185 116.965 1.00 86.80 C
+ATOM 633 C ARG A 117 55.508 71.330 115.731 1.00 91.41 C
+ATOM 634 O ARG A 117 54.605 71.417 114.826 1.00 94.15 O
+ATOM 635 CB ARG A 117 54.443 71.529 117.857 1.00 86.82 C
+ATOM 636 CG ARG A 117 54.309 72.118 119.282 1.00 0.00 C
+ATOM 637 CD ARG A 117 53.226 71.440 120.140 1.00 0.00 C
+ATOM 638 NE ARG A 117 53.680 70.029 120.389 1.00 0.00 N
+ATOM 639 CZ ARG A 117 54.505 69.692 121.390 1.00 0.00 C
+ATOM 640 NH1 ARG A 117 54.842 68.411 121.519 1.00 0.00 N
+ATOM 641 NH2 ARG A 117 54.986 70.591 122.242 1.00 0.00 N
+ATOM 642 N LEU A 118 56.540 70.491 115.691 1.00 89.54 N
+ATOM 643 CA LEU A 118 56.714 69.638 114.538 1.00 80.71 C
+ATOM 644 C LEU A 118 55.464 68.782 114.371 1.00 74.91 C
+ATOM 645 O LEU A 118 54.555 68.757 115.213 1.00 70.87 O
+ATOM 646 CB LEU A 118 57.977 68.779 114.631 1.00 74.22 C
+ATOM 647 CG LEU A 118 59.338 69.513 114.663 1.00 0.00 C
+ATOM 648 CD1 LEU A 118 60.484 68.512 114.877 1.00 0.00 C
+ATOM 649 CD2 LEU A 118 59.630 70.272 113.360 1.00 0.00 C
+ATOM 650 N SER A 119 55.432 68.087 113.261 1.00 73.03 N
+ATOM 651 CA SER A 119 54.256 67.408 112.846 1.00 83.42 C
+ATOM 652 C SER A 119 54.238 66.028 113.459 1.00 82.49 C
+ATOM 653 O SER A 119 53.155 65.466 113.698 1.00 78.89 O
+ATOM 654 CB SER A 119 54.289 67.315 111.341 1.00101.60 C
+ATOM 655 OG SER A 119 54.217 68.601 110.711 1.00 0.00 O
+ATOM 656 N GLU A 120 55.429 65.479 113.704 1.00 91.49 N
+ATOM 657 CA GLU A 120 55.544 64.198 114.400 1.00105.10 C
+ATOM 658 C GLU A 120 55.441 64.480 115.878 1.00106.81 C
+ATOM 659 O GLU A 120 55.047 63.621 116.669 1.00104.82 O
+ATOM 660 CB GLU A 120 56.872 63.498 114.088 1.00111.67 C
+ATOM 661 CG GLU A 120 57.115 62.169 114.855 1.00192.61 C
+ATOM 662 CD GLU A 120 58.351 61.378 114.373 1.00193.36 C
+ATOM 663 OE1 GLU A 120 58.977 61.741 113.344 1.00196.09 O
+ATOM 664 OE2 GLU A 120 58.689 60.370 115.027 1.00191.08 O
+ATOM 665 N MET A 121 55.795 65.707 116.245 1.00106.40 N
+ATOM 666 CA MET A 121 55.737 66.113 117.637 1.00103.57 C
+ATOM 667 C MET A 121 54.281 66.207 118.036 1.00108.43 C
+ATOM 668 O MET A 121 53.972 66.462 119.189 1.00113.37 O
+ATOM 669 CB MET A 121 56.491 67.439 117.896 1.00 97.16 C
+ATOM 670 CG MET A 121 58.027 67.387 117.727 1.00 0.00 C
+ATOM 671 SD MET A 121 58.747 66.167 118.872 1.00 0.00 S
+ATOM 672 CE MET A 121 58.400 67.016 120.445 1.00 0.00 C
+ATOM 673 N TYR A 122 53.381 65.978 117.091 1.00112.13 N
+ATOM 674 CA TYR A 122 51.971 65.862 117.416 1.00116.04 C
+ATOM 675 C TYR A 122 51.505 64.431 117.687 1.00117.33 C
+ATOM 676 O TYR A 122 50.424 63.992 117.201 1.00104.10 O
+ATOM 677 CB TYR A 122 51.141 66.394 116.291 1.00115.72 C
+ATOM 678 CG TYR A 122 51.334 67.876 116.066 1.00 0.00 C
+ATOM 679 CD1 TYR A 122 52.220 68.318 115.104 1.00 0.00 C
+ATOM 680 CD2 TYR A 122 50.625 68.787 116.822 1.00 0.00 C
+ATOM 681 CE1 TYR A 122 52.399 69.691 114.896 1.00 0.00 C
+ATOM 682 CE2 TYR A 122 50.804 70.160 116.614 1.00 0.00 C
+ATOM 683 CZ TYR A 122 51.679 70.615 115.663 1.00 0.00 C
+ATOM 684 OH TYR A 122 51.858 71.988 115.455 1.00 0.00 O
+ATOM 685 N GLU A 123 52.353 63.689 118.397 1.00136.12 N
+ATOM 686 CA GLU A 123 52.001 62.395 118.969 1.00148.58 C
+ATOM 687 C GLU A 123 51.126 62.607 120.200 1.00147.48 C
+ATOM 688 O GLU A 123 50.380 61.711 120.623 1.00145.56 O
+ATOM 689 CB GLU A 123 53.273 61.669 119.387 1.00160.87 C
+ATOM 690 CG GLU A 123 54.209 61.225 118.226 1.00 0.00 C
+ATOM 691 CD GLU A 123 55.497 60.513 118.646 1.00 0.00 C
+ATOM 692 OE1 GLU A 123 55.706 60.480 119.887 1.00 0.00 O
+ATOM 693 OE2 GLU A 123 56.252 60.016 117.778 1.00 0.00 O
+ATOM 694 N ARG A 124 51.249 63.800 120.772 1.00136.18 N
+ATOM 695 CA ARG A 124 50.498 64.162 121.939 1.00121.71 C
+ATOM 696 C ARG A 124 49.056 64.023 121.596 1.00105.83 C
+ATOM 697 O ARG A 124 48.314 63.266 122.234 1.00104.13 O
+ATOM 698 CB ARG A 124 50.817 65.600 122.328 1.00117.61 C
+ATOM 699 CG ARG A 124 50.096 66.137 123.588 1.00 0.00 C
+ATOM 700 CD ARG A 124 50.340 67.631 123.860 1.00 0.00 C
+ATOM 701 NE ARG A 124 49.714 68.394 122.726 1.00 0.00 N
+ATOM 702 CZ ARG A 124 50.004 69.675 122.459 1.00 0.00 C
+ATOM 703 NH1 ARG A 124 49.391 70.255 121.430 1.00 0.00 N
+ATOM 704 NH2 ARG A 124 50.875 70.369 123.185 1.00 0.00 N
+ATOM 705 N ASP A 125 48.668 64.745 120.559 1.00 94.52 N
+ATOM 706 CA ASP A 125 47.296 64.673 120.119 1.00 96.58 C
+ATOM 707 C ASP A 125 47.184 64.386 118.599 1.00110.52 C
+ATOM 708 O ASP A 125 47.031 65.305 117.815 1.00109.44 O
+ATOM 709 CB ASP A 125 46.549 65.955 120.579 1.00183.31 C
+ATOM 710 CG ASP A 125 46.396 66.032 122.091 1.00 0.00 C
+ATOM 711 OD1 ASP A 125 45.548 65.283 122.637 1.00 0.00 O
+ATOM 712 OD2 ASP A 125 47.128 66.841 122.711 1.00 0.00 O
+ATOM 713 N PRO A 126 47.280 63.098 118.193 1.00111.18 N
+ATOM 714 CA PRO A 126 47.160 62.660 116.798 1.00106.80 C
+ATOM 715 C PRO A 126 45.842 62.987 116.126 1.00101.77 C
+ATOM 716 O PRO A 126 45.756 63.133 114.922 1.00 99.87 O
+ATOM 717 CB PRO A 126 47.303 61.132 116.902 1.00110.21 C
+ATOM 718 CG PRO A 126 48.181 60.935 118.060 1.00113.24 C
+ATOM 719 CD PRO A 126 47.701 61.976 119.052 1.00114.41 C
+ATOM 720 N CYS A 127 44.789 63.101 116.892 1.00104.14 N
+ATOM 721 CA CYS A 127 43.508 63.463 116.299 1.00109.68 C
+ATOM 722 C CYS A 127 43.621 64.850 115.679 1.00118.11 C
+ATOM 723 O CYS A 127 43.031 65.137 114.643 1.00120.59 O
+ATOM 724 CB CYS A 127 42.395 63.387 117.369 1.00106.29 C
+ATOM 725 SG CYS A 127 42.005 61.678 117.915 1.00 0.00 S
+ATOM 726 N MET A 128 44.448 65.698 116.269 1.00130.51 N
+ATOM 727 CA MET A 128 44.528 67.066 115.781 1.00147.77 C
+ATOM 728 C MET A 128 45.129 67.057 114.392 1.00143.84 C
+ATOM 729 O MET A 128 44.900 67.971 113.599 1.00147.61 O
+ATOM 730 CB MET A 128 45.369 67.957 116.708 1.00173.82 C
+ATOM 731 CG MET A 128 44.758 68.254 118.097 1.00 0.00 C
+ATOM 732 SD MET A 128 45.888 69.298 119.073 1.00 0.00 S
+ATOM 733 CE MET A 128 44.936 69.372 120.623 1.00 0.00 C
+ATOM 734 N VAL A 129 45.895 66.015 114.090 1.00130.94 N
+ATOM 735 CA VAL A 129 46.643 66.050 112.840 1.00115.97 C
+ATOM 736 C VAL A 129 45.667 66.030 111.695 1.00100.08 C
+ATOM 737 O VAL A 129 45.863 66.674 110.675 1.00 97.39 O
+ATOM 738 CB VAL A 129 47.544 64.820 112.707 1.00116.21 C
+ATOM 739 CG1 VAL A 129 48.160 64.801 111.331 1.00118.73 C
+ATOM 740 CG2 VAL A 129 48.612 64.823 113.793 1.00113.18 C
+ATOM 741 N MET A 130 44.593 65.281 111.903 1.00 89.46 N
+ATOM 742 CA MET A 130 43.708 65.004 110.796 1.00 86.49 C
+ATOM 743 C MET A 130 42.642 66.078 110.869 1.00 96.99 C
+ATOM 744 O MET A 130 42.327 66.734 109.900 1.00 96.28 O
+ATOM 745 CB MET A 130 43.113 63.593 110.935 1.00 75.04 C
+ATOM 746 CG MET A 130 42.248 63.104 109.750 1.00 0.00 C
+ATOM 747 SD MET A 130 43.255 63.001 108.235 1.00 0.00 S
+ATOM 748 CE MET A 130 44.205 61.499 108.628 1.00 0.00 C
+ATOM 749 N TRP A 131 42.139 66.285 112.073 1.00114.68 N
+ATOM 750 CA TRP A 131 41.014 67.177 112.325 1.00130.39 C
+ATOM 751 C TRP A 131 41.273 68.585 111.798 1.00135.14 C
+ATOM 752 O TRP A 131 40.390 69.212 111.222 1.00136.07 O
+ATOM 753 CB TRP A 131 40.730 67.196 113.835 1.00139.92 C
+ATOM 754 CG TRP A 131 41.808 67.853 114.688 1.00 0.00 C
+ATOM 755 CD1 TRP A 131 42.889 67.284 115.304 1.00 0.00 C
+ATOM 756 CD2 TRP A 131 41.847 69.261 114.990 1.00 0.00 C
+ATOM 757 CE2 TRP A 131 42.987 69.470 115.797 1.00 0.00 C
+ATOM 758 NE1 TRP A 131 43.606 68.255 115.976 1.00 0.00 N
+ATOM 759 CE3 TRP A 131 41.012 70.330 114.637 1.00 0.00 C
+ATOM 760 CZ3 TRP A 131 41.340 71.609 115.108 1.00 0.00 C
+ATOM 761 CH2 TRP A 131 42.472 71.814 115.909 1.00 0.00 C
+ATOM 762 CZ2 TRP A 131 43.308 70.744 116.262 1.00 0.00 C
+ATOM 763 N TRP A 132 42.494 69.064 111.998 1.00138.69 N
+ATOM 764 CA TRP A 132 42.839 70.441 111.702 1.00142.18 C
+ATOM 765 C TRP A 132 43.534 70.498 110.377 1.00130.74 C
+ATOM 766 O TRP A 132 44.288 71.432 110.090 1.00127.27 O
+ATOM 767 CB TRP A 132 43.773 71.016 112.784 1.00157.39 C
+ATOM 768 CG TRP A 132 43.152 71.153 114.168 1.00 0.00 C
+ATOM 769 CD1 TRP A 132 41.934 70.722 114.616 1.00 0.00 C
+ATOM 770 CD2 TRP A 132 43.801 71.799 115.281 1.00 0.00 C
+ATOM 771 CE2 TRP A 132 42.909 71.719 116.372 1.00 0.00 C
+ATOM 772 NE1 TRP A 132 41.780 71.061 115.947 1.00 0.00 N
+ATOM 773 CE3 TRP A 132 45.048 72.424 115.417 1.00 0.00 C
+ATOM 774 CZ3 TRP A 132 45.383 72.966 116.666 1.00 0.00 C
+ATOM 775 CH2 TRP A 132 44.496 72.885 117.749 1.00 0.00 C
+ATOM 776 CZ2 TRP A 132 43.248 72.260 117.612 1.00 0.00 C
+ATOM 777 N TYR A 133 43.305 69.460 109.589 1.00124.31 N
+ATOM 778 CA TYR A 133 43.766 69.430 108.193 1.00117.02 C
+ATOM 779 C TYR A 133 42.560 69.313 107.276 1.00111.22 C
+ATOM 780 O TYR A 133 42.688 69.356 106.074 1.00105.63 O
+ATOM 781 CB TYR A 133 44.725 68.276 107.946 1.00113.11 C
+ATOM 782 CG TYR A 133 45.988 68.372 108.771 1.00 0.00 C
+ATOM 783 CD1 TYR A 133 46.089 67.680 109.960 1.00 0.00 C
+ATOM 784 CD2 TYR A 133 47.039 69.153 108.335 1.00 0.00 C
+ATOM 785 CE1 TYR A 133 47.259 67.770 110.725 1.00 0.00 C
+ATOM 786 CE2 TYR A 133 48.209 69.242 109.099 1.00 0.00 C
+ATOM 787 CZ TYR A 133 48.325 68.561 110.282 1.00 0.00 C
+ATOM 788 OH TYR A 133 49.495 68.650 111.046 1.00 0.00 O
+ATOM 789 N LEU A 134 41.382 69.178 107.866 1.00104.60 N
+ATOM 790 CA LEU A 134 40.150 69.050 107.113 1.00104.10 C
+ATOM 791 C LEU A 134 39.382 70.370 107.280 1.00 98.97 C
+ATOM 792 O LEU A 134 38.792 70.862 106.338 1.00101.68 O
+ATOM 793 CB LEU A 134 39.309 67.804 107.580 1.00 39.44 C
+ATOM 794 CG LEU A 134 39.651 66.434 106.947 1.00 0.00 C
+ATOM 795 CD1 LEU A 134 41.101 66.042 107.266 1.00 0.00 C
+ATOM 796 CD2 LEU A 134 38.746 65.305 107.461 1.00 0.00 C
+ATOM 797 N LYS A 135 39.434 70.981 108.459 1.00102.63 N
+ATOM 798 CA LYS A 135 38.635 72.180 108.754 1.00113.92 C
+ATOM 799 C LYS A 135 39.121 73.301 107.829 1.00112.02 C
+ATOM 800 O LYS A 135 40.203 73.213 107.208 1.00108.25 O
+ATOM 801 CB LYS A 135 38.807 72.579 110.190 1.00128.17 C
+ATOM 802 CG LYS A 135 37.950 73.773 110.661 1.00 0.00 C
+ATOM 803 CD LYS A 135 38.114 74.087 112.159 1.00 0.00 C
+ATOM 804 CE LYS A 135 37.251 75.276 112.604 1.00 0.00 C
+ATOM 805 NZ LYS A 135 37.438 75.538 114.029 1.00 0.00 N
+ATOM 806 N ASP A 136 38.335 74.369 107.724 1.00 0.00 N
+ATOM 807 CA ASP A 136 38.695 75.530 106.922 1.00 0.00 C
+ATOM 808 C ASP A 136 38.104 75.603 105.534 1.00 0.00 C
+ATOM 809 O ASP A 136 38.051 76.705 104.949 1.00 0.00 O
+ATOM 810 CB ASP A 136 40.188 75.558 106.791 1.00 0.00 C
+ATOM 811 CG ASP A 136 40.889 75.763 108.127 1.00 0.00 C
+ATOM 812 OD1 ASP A 136 40.442 76.649 108.897 1.00 0.00 O
+ATOM 813 OD2 ASP A 136 41.875 75.033 108.385 1.00 0.00 O
+ATOM 814 N GLU A 137 37.656 74.480 104.984 1.00 0.00 N
+ATOM 815 CA GLU A 137 37.013 74.459 103.671 1.00 0.00 C
+ATOM 816 C GLU A 137 35.526 74.114 103.729 1.00 0.00 C
+ATOM 817 O GLU A 137 34.934 73.770 102.702 1.00 0.00 O
+ATOM 818 CB GLU A 137 37.711 73.451 102.807 1.00 0.00 C
+ATOM 819 CG GLU A 137 39.205 73.750 102.493 1.00 0.00 C
+ATOM 820 CD GLU A 137 39.909 72.737 101.587 1.00 0.00 C
+ATOM 821 OE1 GLU A 137 39.228 71.718 101.298 1.00 0.00 O
+ATOM 822 OE2 GLU A 137 41.078 72.955 101.191 1.00 0.00 O
+ATOM 823 N VAL A 138 34.952 74.203 104.926 1.00 0.00 N
+ATOM 824 CA VAL A 138 33.539 73.951 105.161 1.00 0.00 C
+ATOM 825 C VAL A 138 33.106 74.885 106.271 1.00 0.00 C
+ATOM 826 O VAL A 138 33.904 75.254 107.116 1.00 0.00 O
+ATOM 827 CB VAL A 138 33.320 72.523 105.561 1.00 0.00 C
+ATOM 828 CG1 VAL A 138 33.718 71.499 104.476 1.00 0.00 C
+ATOM 829 CG2 VAL A 138 34.055 72.165 106.868 1.00 0.00 C
+ATOM 830 N ASN A 139 31.811 75.234 106.305 1.00 0.00 N
+ATOM 831 CA ASN A 139 31.338 76.034 107.437 1.00 0.00 C
+ATOM 832 C ASN A 139 31.691 75.401 108.792 1.00 0.00 C
+ATOM 833 O ASN A 139 32.083 74.234 108.852 1.00 0.00 O
+ATOM 834 CB ASN A 139 29.849 76.188 107.341 1.00 0.00 C
+ATOM 835 CG ASN A 139 29.381 77.068 106.179 1.00 0.00 C
+ATOM 836 OD1 ASN A 139 30.065 77.988 105.725 1.00 0.00 O
+ATOM 837 ND2 ASN A 139 28.161 76.783 105.669 1.00 0.00 N
+ATOM 838 N ARG A 140 31.505 76.184 109.852 1.00 91.29 N
+ATOM 839 CA ARG A 140 31.885 75.776 111.188 1.00 92.54 C
+ATOM 840 C ARG A 140 31.027 74.602 111.504 1.00 96.69 C
+ATOM 841 O ARG A 140 31.515 73.593 112.009 1.00101.01 O
+ATOM 842 CB ARG A 140 31.668 76.914 112.149 1.00 91.33 C
+ATOM 843 CG ARG A 140 32.640 78.110 112.011 1.00 0.00 C
+ATOM 844 CD ARG A 140 32.342 79.272 112.975 1.00 0.00 C
+ATOM 845 NE ARG A 140 33.368 80.339 112.711 1.00 0.00 N
+ATOM 846 CZ ARG A 140 33.324 81.552 113.279 1.00 0.00 C
+ATOM 847 NH1 ARG A 140 34.284 82.422 112.974 1.00 0.00 N
+ATOM 848 NH2 ARG A 140 32.361 81.901 114.126 1.00 0.00 N
+ATOM 849 N HIS A 141 29.771 74.655 111.244 1.00 95.46 N
+ATOM 850 CA HIS A 141 28.948 73.543 111.700 1.00 97.49 C
+ATOM 851 C HIS A 141 29.360 72.256 111.014 1.00 98.46 C
+ATOM 852 O HIS A 141 29.172 71.165 111.577 1.00 98.25 O
+ATOM 853 CB HIS A 141 27.506 73.834 111.431 1.00102.35 C
+ATOM 854 CG HIS A 141 26.926 74.916 112.301 1.00 0.00 C
+ATOM 855 ND1 HIS A 141 26.648 74.763 113.642 1.00 0.00 N
+ATOM 856 CD2 HIS A 141 26.575 76.190 111.980 1.00 0.00 C
+ATOM 857 CE1 HIS A 141 26.142 75.942 114.079 1.00 0.00 C
+ATOM 858 NE2 HIS A 141 26.081 76.839 113.096 1.00 0.00 N
+ATOM 859 N PHE A 142 29.890 72.384 109.793 1.00 98.25 N
+ATOM 860 CA PHE A 142 30.260 71.176 109.042 1.00 97.36 C
+ATOM 861 C PHE A 142 31.361 70.469 109.783 1.00 90.50 C
+ATOM 862 O PHE A 142 31.510 69.229 109.720 1.00 88.03 O
+ATOM 863 CB PHE A 142 30.719 71.512 107.629 1.00100.45 C
+ATOM 864 CG PHE A 142 29.578 71.913 106.724 1.00 0.00 C
+ATOM 865 CD1 PHE A 142 28.294 71.992 107.225 1.00 0.00 C
+ATOM 866 CD2 PHE A 142 29.819 72.201 105.396 1.00 0.00 C
+ATOM 867 CE1 PHE A 142 27.237 72.364 106.386 1.00 0.00 C
+ATOM 868 CE2 PHE A 142 28.762 72.573 104.557 1.00 0.00 C
+ATOM 869 CZ PHE A 142 27.482 72.656 105.039 1.00 0.00 C
+ATOM 870 N VAL A 143 32.144 71.274 110.494 1.00 84.30 N
+ATOM 871 CA VAL A 143 33.212 70.616 111.252 1.00 80.28 C
+ATOM 872 C VAL A 143 32.669 69.656 112.357 1.00104.51 C
+ATOM 873 O VAL A 143 33.346 68.700 112.760 1.00 99.72 O
+ATOM 874 CB VAL A 143 34.218 71.668 111.741 1.00 77.24 C
+ATOM 875 CG1 VAL A 143 35.288 71.112 112.705 1.00 0.00 C
+ATOM 876 CG2 VAL A 143 34.929 72.380 110.573 1.00 0.00 C
+ATOM 877 N ARG A 144 31.427 69.900 112.784 1.00111.45 N
+ATOM 878 CA ARG A 144 30.747 69.081 113.800 1.00114.81 C
+ATOM 879 C ARG A 144 30.566 67.639 113.385 1.00113.75 C
+ATOM 880 O ARG A 144 30.509 66.716 114.213 1.00110.54 O
+ATOM 881 CB ARG A 144 29.317 69.590 114.077 1.00117.41 C
+ATOM 882 CG ARG A 144 28.574 68.915 115.255 1.00 0.00 C
+ATOM 883 CD ARG A 144 27.173 69.491 115.524 1.00 0.00 C
+ATOM 884 NE ARG A 144 27.353 70.938 115.890 1.00 0.00 N
+ATOM 885 CZ ARG A 144 27.024 71.946 115.069 1.00 0.00 C
+ATOM 886 NH1 ARG A 144 27.225 73.191 115.495 1.00 0.00 N
+ATOM 887 NH2 ARG A 144 26.510 71.735 113.862 1.00 0.00 N
+ATOM 888 N LYS A 145 30.430 67.454 112.087 1.00118.54 N
+ATOM 889 CA LYS A 145 30.161 66.130 111.574 1.00125.73 C
+ATOM 890 C LYS A 145 31.477 65.409 111.434 1.00123.00 C
+ATOM 891 O LYS A 145 31.533 64.226 111.058 1.00126.45 O
+ATOM 892 CB LYS A 145 29.402 66.195 110.241 1.00131.75 C
+ATOM 893 CG LYS A 145 28.013 66.866 110.292 1.00 0.00 C
+ATOM 894 CD LYS A 145 27.002 66.107 111.171 1.00 0.00 C
+ATOM 895 CE LYS A 145 25.605 66.741 111.134 1.00 0.00 C
+ATOM 896 NZ LYS A 145 24.690 66.013 112.009 1.00 0.00 N
+ATOM 897 N LEU A 146 32.517 66.145 111.717 1.00112.32 N
+ATOM 898 CA LEU A 146 33.841 65.490 111.614 1.00106.00 C
+ATOM 899 C LEU A 146 34.338 64.866 112.912 1.00100.70 C
+ATOM 900 O LEU A 146 35.407 64.282 112.938 1.00 98.66 O
+ATOM 901 CB LEU A 146 34.843 66.509 111.160 1.00103.85 C
+ATOM 902 CG LEU A 146 34.634 67.144 109.765 1.00 0.00 C
+ATOM 903 CD1 LEU A 146 35.689 68.229 109.504 1.00 0.00 C
+ATOM 904 CD2 LEU A 146 34.742 66.117 108.628 1.00 0.00 C
+ATOM 905 N LYS A 147 33.544 64.942 113.963 1.00 0.00 N
+ATOM 906 CA LYS A 147 33.873 64.274 115.206 1.00 0.00 C
+ATOM 907 C LYS A 147 33.882 65.149 116.426 1.00 0.00 C
+ATOM 908 O LYS A 147 33.468 66.303 116.387 1.00 0.00 O
+ATOM 909 CB LYS A 147 35.230 63.653 115.061 1.00 0.00 C
+ATOM 910 CG LYS A 147 35.353 62.554 113.984 1.00 0.00 C
+ATOM 911 CD LYS A 147 34.524 61.296 114.301 1.00 0.00 C
+ATOM 912 CE LYS A 147 35.118 60.482 115.459 1.00 0.00 C
+ATOM 913 NZ LYS A 147 34.355 59.254 115.664 1.00 0.00 N
+ATOM 914 N THR A 148 34.344 64.559 117.512 1.00 0.00 N
+ATOM 915 CA THR A 148 34.432 65.185 118.807 1.00 0.00 C
+ATOM 916 C THR A 148 35.154 66.519 118.696 1.00 0.00 C
+ATOM 917 O THR A 148 36.130 66.651 117.981 1.00 0.00 O
+ATOM 918 CB THR A 148 35.173 64.287 119.752 1.00 0.00 C
+ATOM 919 OG1 THR A 148 34.531 63.024 119.908 1.00 0.00 O
+ATOM 920 CG2 THR A 148 35.429 64.853 121.152 1.00 0.00 C
+ATOM 921 N ARG A 149 34.698 67.497 119.446 1.00 0.00 N
+ATOM 922 CA ARG A 149 35.240 68.824 119.353 1.00 0.00 C
+ATOM 923 C ARG A 149 35.662 69.389 120.683 1.00 0.00 C
+ATOM 924 O ARG A 149 34.917 69.357 121.676 1.00 0.00 O
+ATOM 925 CB ARG A 149 34.208 69.729 118.748 1.00 0.00 C
+ATOM 926 CG ARG A 149 33.787 69.399 117.296 1.00 0.00 C
+ATOM 927 CD ARG A 149 32.693 70.324 116.736 1.00 0.00 C
+ATOM 928 NE ARG A 149 33.296 71.696 116.610 1.00 0.00 N
+ATOM 929 CZ ARG A 149 32.571 72.791 116.346 1.00 0.00 C
+ATOM 930 NH1 ARG A 149 33.209 73.957 116.255 1.00 0.00 N
+ATOM 931 NH2 ARG A 149 31.254 72.744 116.177 1.00 0.00 N
+ATOM 932 N THR A 150 36.856 69.972 120.669 1.00 0.00 N
+ATOM 933 CA THR A 150 37.402 70.637 121.810 1.00 0.00 C
+ATOM 934 C THR A 150 36.608 71.871 122.197 1.00 0.00 C
+ATOM 935 O THR A 150 36.142 72.600 121.316 1.00 0.00 O
+ATOM 936 CB THR A 150 38.816 71.037 121.513 1.00 0.00 C
+ATOM 937 OG1 THR A 150 38.905 71.895 120.378 1.00 0.00 O
+ATOM 938 CG2 THR A 150 39.807 69.887 121.303 1.00 0.00 C
+ATOM 939 N ALA A 151 36.452 72.145 123.492 1.00 0.00 N
+ATOM 940 CA ALA A 151 35.621 73.293 123.903 1.00 0.00 C
+ATOM 941 C ALA A 151 36.288 74.649 123.690 1.00 0.00 C
+ATOM 942 O ALA A 151 35.610 75.646 123.542 1.00 0.00 O
+ATOM 943 CB ALA A 151 35.284 73.146 125.357 1.00 0.00 C
+ATOM 944 N PRO A 152 37.618 74.706 123.653 1.00 0.00 N
+ATOM 945 CA PRO A 152 38.312 75.983 123.487 1.00 0.00 C
+ATOM 946 C PRO A 152 38.161 76.516 122.067 1.00 0.00 C
+ATOM 947 O PRO A 152 37.890 77.702 121.891 1.00 0.00 O
+ATOM 948 CB PRO A 152 39.768 75.802 123.798 1.00 0.00 C
+ATOM 949 CG PRO A 152 39.806 74.618 124.770 1.00 0.00 C
+ATOM 950 CD PRO A 152 38.708 73.692 124.236 1.00 0.00 C
+ATOM 951 N LEU A 153 38.343 75.660 121.064 1.00 0.00 N
+ATOM 952 CA LEU A 153 38.269 76.089 119.655 1.00 0.00 C
+ATOM 953 C LEU A 153 37.189 75.394 118.793 1.00 0.00 C
+ATOM 954 O LEU A 153 37.025 75.706 117.625 1.00 0.00 O
+ATOM 955 CB LEU A 153 39.604 75.841 119.019 1.00 0.00 C
+ATOM 956 CG LEU A 153 40.823 76.596 119.602 1.00 0.00 C
+ATOM 957 CD1 LEU A 153 42.120 76.125 118.928 1.00 0.00 C
+ATOM 958 CD2 LEU A 153 40.727 78.116 119.398 1.00 0.00 C
+ATOM 959 N GLU A 154 36.464 74.442 119.390 1.00 0.00 N
+ATOM 960 CA GLU A 154 35.380 73.742 118.696 1.00 0.00 C
+ATOM 961 C GLU A 154 35.794 72.782 117.578 1.00 0.00 C
+ATOM 962 O GLU A 154 34.926 72.204 116.926 1.00 0.00 O
+ATOM 963 CB GLU A 154 34.464 74.773 118.106 1.00 0.00 C
+ATOM 964 CG GLU A 154 33.790 75.737 119.123 1.00 0.00 C
+ATOM 965 CD GLU A 154 32.801 76.743 118.530 1.00 0.00 C
+ATOM 966 OE1 GLU A 154 32.742 76.753 117.272 1.00 0.00 O
+ATOM 967 OE2 GLU A 154 32.125 77.480 119.286 1.00 0.00 O
+ATOM 968 N LYS A 155 37.088 72.565 117.360 1.00 0.00 N
+ATOM 969 CA LYS A 155 37.513 71.673 116.305 1.00 0.00 C
+ATOM 970 C LYS A 155 37.343 70.218 116.688 1.00 0.00 C
+ATOM 971 O LYS A 155 37.491 69.840 117.856 1.00 0.00 O
+ATOM 972 CB LYS A 155 38.956 71.934 115.989 1.00 0.00 C
+ATOM 973 CG LYS A 155 39.268 73.311 115.366 1.00 0.00 C
+ATOM 974 CD LYS A 155 40.759 73.506 115.036 1.00 0.00 C
+ATOM 975 CE LYS A 155 41.045 74.884 114.422 1.00 0.00 C
+ATOM 976 NZ LYS A 155 42.470 75.031 114.140 1.00 0.00 N
+ATOM 977 N ALA A 156 37.015 69.407 115.689 1.00 0.00 N
+ATOM 978 CA ALA A 156 36.759 67.980 115.841 1.00 0.00 C
+ATOM 979 C ALA A 156 38.002 67.202 115.539 1.00 0.00 C
+ATOM 980 O ALA A 156 38.543 67.366 114.480 1.00 0.00 O
+ATOM 981 CB ALA A 156 35.661 67.560 114.908 1.00 0.00 C
+ATOM 982 N TRP A 157 38.426 66.318 116.443 1.00 0.00 N
+ATOM 983 CA TRP A 157 39.514 65.393 116.125 1.00 0.00 C
+ATOM 984 C TRP A 157 38.905 64.150 115.506 1.00 0.00 C
+ATOM 985 O TRP A 157 37.759 63.849 115.774 1.00 0.00 O
+ATOM 986 CB TRP A 157 40.270 65.034 117.370 1.00 0.00 C
+ATOM 987 CG TRP A 157 41.067 66.173 117.993 1.00 0.00 C
+ATOM 988 CD1 TRP A 157 41.473 67.352 117.432 1.00 0.00 C
+ATOM 989 CD2 TRP A 157 41.541 66.172 119.354 1.00 0.00 C
+ATOM 990 CE2 TRP A 157 42.228 67.391 119.544 1.00 0.00 C
+ATOM 991 NE1 TRP A 157 42.175 68.094 118.364 1.00 0.00 N
+ATOM 992 CE3 TRP A 157 41.429 65.241 120.396 1.00 0.00 C
+ATOM 993 CZ3 TRP A 157 42.018 65.554 121.628 1.00 0.00 C
+ATOM 994 CH2 TRP A 157 42.700 66.765 121.816 1.00 0.00 C
+ATOM 995 CZ2 TRP A 157 42.812 67.697 120.773 1.00 0.00 C
+ATOM 996 N LEU A 158 39.686 63.401 114.758 1.00 0.00 N
+ATOM 997 CA LEU A 158 39.302 62.040 114.461 1.00 0.00 C
+ATOM 998 C LEU A 158 39.697 61.177 115.649 1.00 0.00 C
+ATOM 999 O LEU A 158 40.320 61.656 116.621 1.00 0.00 O
+ATOM 1000 CB LEU A 158 39.995 61.564 113.219 1.00 0.00 C
+ATOM 1001 CG LEU A 158 39.473 62.096 111.862 1.00 0.00 C
+ATOM 1002 CD1 LEU A 158 38.002 61.705 111.662 1.00 0.00 C
+ATOM 1003 CD2 LEU A 158 39.559 63.626 111.757 1.00 0.00 C
+ATOM 1004 N TYR A 159 39.320 59.890 115.597 1.00127.07 N
+ATOM 1005 CA TYR A 159 39.785 58.966 116.630 1.00131.79 C
+ATOM 1006 C TYR A 159 41.241 58.521 116.452 1.00142.06 C
+ATOM 1007 O TYR A 159 41.695 58.259 115.339 1.00149.13 O
+ATOM 1008 CB TYR A 159 38.892 57.764 116.610 1.00123.60 C
+ATOM 1009 CG TYR A 159 37.497 58.056 117.114 1.00 0.00 C
+ATOM 1010 CD1 TYR A 159 36.490 58.358 116.220 1.00 0.00 C
+ATOM 1011 CD2 TYR A 159 37.231 58.022 118.467 1.00 0.00 C
+ATOM 1012 CE1 TYR A 159 35.198 58.629 116.687 1.00 0.00 C
+ATOM 1013 CE2 TYR A 159 35.940 58.294 118.934 1.00 0.00 C
+ATOM 1014 CZ TYR A 159 34.928 58.595 118.060 1.00 0.00 C
+ATOM 1015 OH TYR A 159 33.637 58.866 118.526 1.00 0.00 O
+ATOM 1016 N GLU A 160 42.006 58.426 117.558 1.00145.83 N
+ATOM 1017 CA GLU A 160 43.376 57.909 117.487 1.00148.91 C
+ATOM 1018 C GLU A 160 43.448 56.444 117.865 1.00151.55 C
+ATOM 1019 O GLU A 160 44.095 56.108 118.856 1.00144.86 O
+ATOM 1020 CB GLU A 160 44.277 58.708 118.401 1.00155.54 C
+ATOM 1021 CG GLU A 160 45.785 58.328 118.362 1.00 0.00 C
+ATOM 1022 CD GLU A 160 46.703 59.157 119.265 1.00 0.00 C
+ATOM 1023 OE1 GLU A 160 46.127 60.068 119.915 1.00 0.00 O
+ATOM 1024 OE2 GLU A 160 47.929 58.904 119.315 1.00 0.00 O
+ATOM 1025 N ASP A 161 42.807 55.576 117.086 1.00149.58 N
+ATOM 1026 CA ASP A 161 42.695 54.196 117.506 1.00151.77 C
+ATOM 1027 C ASP A 161 42.143 53.293 116.450 1.00144.14 C
+ATOM 1028 O ASP A 161 41.761 53.762 115.405 1.00141.14 O
+ATOM 1029 CB ASP A 161 41.806 54.129 118.712 1.00 0.00 C
+ATOM 1030 CG ASP A 161 42.068 52.895 119.564 1.00 0.00 C
+ATOM 1031 OD1 ASP A 161 42.419 51.839 118.980 1.00 0.00 O
+ATOM 1032 OD2 ASP A 161 41.919 53.001 120.805 1.00 0.00 O
+ATOM 1033 N SER A 162 42.099 51.996 116.728 1.00158.58 N
+ATOM 1034 CA SER A 162 41.654 50.998 115.758 1.00187.12 C
+ATOM 1035 C SER A 162 40.281 50.419 116.108 1.00219.78 C
+ATOM 1036 O SER A 162 39.274 50.908 115.623 1.00222.59 O
+ATOM 1037 CB SER A 162 42.698 49.892 115.608 1.00194.45 C
+ATOM 1038 OG SER A 162 42.896 49.157 116.824 1.00 0.00 O
+ATOM 1039 N VAL A 163 40.242 49.390 116.957 1.00253.53 N
+ATOM 1040 CA VAL A 163 38.980 48.721 117.340 1.00286.00 C
+ATOM 1041 C VAL A 163 38.201 49.455 118.429 1.00312.01 C
+ATOM 1042 O VAL A 163 37.010 49.204 118.628 1.00316.62 O
+ATOM 1043 CB VAL A 163 39.194 47.231 117.780 1.00220.38 C
+ATOM 1044 CG1 VAL A 163 39.824 46.339 116.689 1.00 0.00 C
+ATOM 1045 CG2 VAL A 163 40.045 47.119 119.060 1.00 0.00 C
+ATOM 1046 N HIS A 164 38.877 50.354 119.135 1.00333.97 N
+ATOM 1047 CA HIS A 164 38.253 51.088 120.230 1.00351.53 C
+ATOM 1048 C HIS A 164 37.257 52.138 119.724 1.00314.21 C
+ATOM 1049 O HIS A 164 36.175 52.285 120.293 1.00335.20 O
+ATOM 1050 CB HIS A 164 39.317 51.721 121.155 1.00415.93 C
+ATOM 1051 CG HIS A 164 40.137 50.723 121.913 1.00469.87 C
+ATOM 1052 ND1 HIS A 164 41.347 50.179 121.645 1.00493.33 N
+ATOM 1053 CD2 HIS A 164 39.726 50.170 123.106 1.00492.52 C
+ATOM 1054 CE1 HIS A 164 41.640 49.315 122.672 1.00504.28 C
+ATOM 1055 NE2 HIS A 164 40.646 49.327 123.540 1.00503.79 N
+ATOM 1056 N PRO A 165 37.621 52.868 118.652 1.00251.45 N
+ATOM 1057 CA PRO A 165 36.725 53.923 118.168 1.00219.08 C
+ATOM 1058 C PRO A 165 35.356 53.402 117.801 1.00191.76 C
+ATOM 1059 O PRO A 165 34.391 54.141 117.937 1.00186.36 O
+ATOM 1060 CB PRO A 165 37.445 54.439 116.934 1.00209.67 C
+ATOM 1061 CG PRO A 165 38.882 54.253 117.275 1.00211.23 C
+ATOM 1062 CD PRO A 165 38.936 52.932 117.989 1.00232.02 C
+ATOM 1063 N HIS A 166 35.302 52.155 117.348 1.00184.36 N
+ATOM 1064 CA HIS A 166 34.052 51.492 117.002 1.00187.73 C
+ATOM 1065 C HIS A 166 33.062 51.444 118.152 1.00189.92 C
+ATOM 1066 O HIS A 166 31.856 51.273 117.942 1.00197.55 O
+ATOM 1067 CB HIS A 166 34.338 50.075 116.534 1.00195.78 C
+ATOM 1068 CG HIS A 166 35.135 50.023 115.276 1.00202.38 C
+ATOM 1069 ND1 HIS A 166 36.467 49.915 115.067 1.00205.03 N
+ATOM 1070 CD2 HIS A 166 34.555 50.122 114.032 1.00204.07 C
+ATOM 1071 CE1 HIS A 166 36.664 49.936 113.707 1.00205.47 C
+ATOM 1072 NE2 HIS A 166 35.495 50.062 113.105 1.00204.94 N
+ATOM 1073 N ALA A 167 33.573 51.567 119.373 1.00187.32 N
+ATOM 1074 CA ALA A 167 32.705 51.566 120.545 1.00183.11 C
+ATOM 1075 C ALA A 167 31.811 52.809 120.450 1.00175.33 C
+ATOM 1076 O ALA A 167 30.692 52.822 120.964 1.00174.07 O
+ATOM 1077 CB ALA A 167 33.517 51.548 121.852 1.00188.29 C
+ATOM 1078 N GLU A 168 32.324 53.826 119.756 1.00157.93 N
+ATOM 1079 CA GLU A 168 31.684 55.133 119.570 1.00140.84 C
+ATOM 1080 C GLU A 168 30.834 55.232 118.275 1.00102.92 C
+ATOM 1081 O GLU A 168 30.462 56.344 117.803 1.00 99.69 O
+ATOM 1082 CB GLU A 168 32.749 56.215 119.569 1.00119.64 C
+ATOM 1083 CG GLU A 168 33.557 56.367 120.890 1.00 0.00 C
+ATOM 1084 CD GLU A 168 32.748 56.788 122.119 1.00 0.00 C
+ATOM 1085 OE1 GLU A 168 32.202 57.919 122.035 1.00 0.00 O
+ATOM 1086 OE2 GLU A 168 32.669 56.024 123.110 1.00 0.00 O
+ATOM 1087 N LYS A 169 30.524 54.058 117.736 1.00107.50 N
+ATOM 1088 CA LYS A 169 29.868 53.942 116.451 1.00108.10 C
+ATOM 1089 C LYS A 169 28.682 52.995 116.595 1.00105.03 C
+ATOM 1090 O LYS A 169 28.695 51.887 116.065 1.00102.60 O
+ATOM 1091 CB LYS A 169 30.850 53.378 115.414 1.00120.27 C
+ATOM 1092 CG LYS A 169 32.069 54.268 115.090 1.00 0.00 C
+ATOM 1093 CD LYS A 169 33.013 53.650 114.043 1.00 0.00 C
+ATOM 1094 CE LYS A 169 34.176 54.585 113.683 1.00 0.00 C
+ATOM 1095 NZ LYS A 169 35.051 54.778 114.835 1.00 0.00 N
+ATOM 1096 N ASN A 170 27.662 53.434 117.323 1.00110.19 N
+ATOM 1097 CA ASN A 170 26.415 52.684 117.427 1.00115.56 C
+ATOM 1098 C ASN A 170 25.699 52.564 116.080 1.00113.68 C
+ATOM 1099 O ASN A 170 25.182 51.503 115.740 1.00111.61 O
+ATOM 1100 CB ASN A 170 25.486 53.325 118.467 1.00120.54 C
+ATOM 1101 CG ASN A 170 25.922 53.109 119.920 1.00 0.00 C
+ATOM 1102 OD1 ASN A 170 26.594 52.139 120.273 1.00 0.00 O
+ATOM 1103 ND2 ASN A 170 25.526 54.050 120.807 1.00 0.00 N
+ATOM 1104 N PRO A 171 25.683 53.648 115.313 1.00115.30 N
+ATOM 1105 CA PRO A 171 24.789 53.765 114.160 1.00128.75 C
+ATOM 1106 C PRO A 171 25.458 53.244 112.896 1.00136.57 C
+ATOM 1107 O PRO A 171 26.386 52.442 112.979 1.00138.70 O
+ATOM 1108 CB PRO A 171 24.564 55.269 114.063 1.00129.17 C
+ATOM 1109 CG PRO A 171 25.933 55.822 114.383 1.00125.96 C
+ATOM 1110 CD PRO A 171 26.434 54.899 115.523 1.00107.92 C
+ATOM 1111 N ARG A 172 24.986 53.691 111.740 1.00145.35 N
+ATOM 1112 CA ARG A 172 25.489 53.175 110.476 1.00158.64 C
+ATOM 1113 C ARG A 172 27.019 53.208 110.489 1.00162.68 C
+ATOM 1114 O ARG A 172 27.639 54.099 111.063 1.00162.12 O
+ATOM 1115 CB ARG A 172 24.901 53.934 109.260 1.00164.75 C
+ATOM 1116 CG ARG A 172 23.390 53.728 108.999 1.00 0.00 C
+ATOM 1117 CD ARG A 172 22.854 54.497 107.780 1.00 0.00 C
+ATOM 1118 NE ARG A 172 21.383 54.203 107.682 1.00 0.00 N
+ATOM 1119 CZ ARG A 172 20.593 54.730 106.737 1.00 0.00 C
+ATOM 1120 NH1 ARG A 172 19.303 54.401 106.744 1.00 0.00 N
+ATOM 1121 NH2 ARG A 172 21.058 55.560 105.809 1.00 0.00 N
+ATOM 1122 N PRO A 173 27.624 52.209 109.870 1.00166.41 N
+ATOM 1123 CA PRO A 173 29.068 52.144 109.785 1.00165.46 C
+ATOM 1124 C PRO A 173 29.446 51.687 108.387 1.00165.44 C
+ATOM 1125 O PRO A 173 30.071 50.644 108.206 1.00167.79 O
+ATOM 1126 CB PRO A 173 29.613 51.161 110.805 1.00165.46 C
+ATOM 1127 CG PRO A 173 28.467 50.168 111.026 1.00 0.00 C
+ATOM 1128 CD PRO A 173 27.216 51.041 110.893 1.00 0.00 C
+ATOM 1129 N LEU A 174 29.048 52.452 107.384 1.00157.87 N
+ATOM 1130 CA LEU A 174 29.404 52.055 106.047 1.00151.31 C
+ATOM 1131 C LEU A 174 30.850 52.475 105.829 1.00144.14 C
+ATOM 1132 O LEU A 174 31.139 53.646 105.585 1.00140.04 O
+ATOM 1133 CB LEU A 174 28.452 52.660 105.010 1.00149.95 C
+ATOM 1134 CG LEU A 174 26.986 52.186 104.981 1.00146.44 C
+ATOM 1135 CD1 LEU A 174 26.162 52.986 103.964 1.00144.84 C
+ATOM 1136 CD2 LEU A 174 26.888 50.693 104.697 1.00145.62 C
+ATOM 1137 N VAL A 175 31.759 51.511 105.952 1.00140.32 N
+ATOM 1138 CA VAL A 175 33.183 51.805 105.817 1.00137.34 C
+ATOM 1139 C VAL A 175 33.607 51.779 104.388 1.00129.91 C
+ATOM 1140 O VAL A 175 33.622 50.726 103.794 1.00124.85 O
+ATOM 1141 CB VAL A 175 34.053 50.810 106.586 1.00143.43 C
+ATOM 1142 CG1 VAL A 175 35.570 51.053 106.431 1.00 0.00 C
+ATOM 1143 CG2 VAL A 175 33.710 50.777 108.088 1.00 0.00 C
+ATOM 1144 N TRP A 176 33.994 52.945 103.876 1.00139.78 N
+ATOM 1145 CA TRP A 176 34.400 53.107 102.479 1.00159.33 C
+ATOM 1146 C TRP A 176 35.803 53.694 102.310 1.00168.49 C
+ATOM 1147 O TRP A 176 35.987 54.903 102.484 1.00170.87 O
+ATOM 1148 CB TRP A 176 33.421 54.035 101.723 1.00168.22 C
+ATOM 1149 CG TRP A 176 33.710 54.208 100.237 1.00 0.00 C
+ATOM 1150 CD1 TRP A 176 34.418 55.191 99.603 1.00 0.00 C
+ATOM 1151 CD2 TRP A 176 33.248 53.301 99.217 1.00 0.00 C
+ATOM 1152 CE2 TRP A 176 33.719 53.804 97.985 1.00 0.00 C
+ATOM 1153 NE1 TRP A 176 34.428 54.953 98.242 1.00 0.00 N
+ATOM 1154 CE3 TRP A 176 32.485 52.126 99.268 1.00 0.00 C
+ATOM 1155 CZ3 TRP A 176 32.205 51.467 98.064 1.00 0.00 C
+ATOM 1156 CH2 TRP A 176 32.673 51.968 96.841 1.00 0.00 C
+ATOM 1157 CZ2 TRP A 176 33.437 53.144 96.790 1.00 0.00 C
+ATOM 1158 N THR A 177 36.764 52.846 101.959 1.00173.14 N
+ATOM 1159 CA THR A 177 38.131 53.283 101.713 1.00173.49 C
+ATOM 1160 C THR A 177 38.164 54.345 100.618 1.00156.13 C
+ATOM 1161 O THR A 177 37.183 54.519 99.900 1.00152.95 O
+ATOM 1162 CB THR A 177 38.984 52.091 101.292 1.00192.47 C
+ATOM 1163 OG1 THR A 177 38.517 51.496 100.084 1.00 0.00 O
+ATOM 1164 CG2 THR A 177 39.134 50.975 102.331 1.00 0.00 C
+ATOM 1165 N ASP A 178 39.283 55.055 100.483 1.00138.26 N
+ATOM 1166 CA ASP A 178 39.355 56.123 99.480 1.00136.09 C
+ATOM 1167 C ASP A 178 39.208 55.572 98.071 1.00143.12 C
+ATOM 1168 O ASP A 178 38.517 56.161 97.242 1.00145.81 O
+ATOM 1169 CB ASP A 178 40.776 56.694 99.668 1.00123.92 C
+ATOM 1170 CG ASP A 178 40.922 57.487 100.959 1.00 0.00 C
+ATOM 1171 OD1 ASP A 178 39.874 57.865 101.540 1.00 0.00 O
+ATOM 1172 OD2 ASP A 178 42.082 57.720 101.372 1.00 0.00 O
+ATOM 1173 N THR A 179 39.851 54.437 97.817 1.00144.17 N
+ATOM 1174 CA THR A 179 40.493 54.179 96.534 1.00137.24 C
+ATOM 1175 C THR A 179 41.225 52.845 96.578 1.00137.61 C
+ATOM 1176 O THR A 179 42.196 52.687 97.316 1.00137.41 O
+ATOM 1177 CB THR A 179 41.481 55.293 96.187 1.00128.32 C
+ATOM 1178 OG1 THR A 179 42.012 55.151 94.872 1.00 0.00 O
+ATOM 1179 CG2 THR A 179 42.662 55.463 97.148 1.00 0.00 C
+TER 1180 THR A 179
+END
diff --git a/modelling/tests/test_pipeline.py b/modelling/tests/test_pipeline.py
index 0f572ea22375ac2b60acd58e9ed152d955b021a1..13d9053835f33fbeb8c727796463d485090edf2b 100644
--- a/modelling/tests/test_pipeline.py
+++ b/modelling/tests/test_pipeline.py
@@ -249,6 +249,17 @@ class PipelineTests(unittest.TestCase):
torsion_sampler=self.torsion_sampler)
rings = modelling.GetRings(mhandle.model)
self.assertFalse(modelling.HasRingPunches(rings, mhandle.model))
+ # ring punches in neighboring entries
+ mhandle = self.getMockModel(io.LoadPDB('data/neighbor-punched.pdb'))
+ rings = modelling.GetRings(mhandle.model)
+ ring_punches = modelling.GetRingPunches(rings, mhandle.model)
+ self.assertEqual(len(ring_punches), 2)
+ self.assertTrue(ring_punches[0].next == ring_punches[1])
+ modelling.BuildSidechains(mhandle, fragment_db=self.frag_db,
+ structure_db=self.structure_db,
+ torsion_sampler=self.torsion_sampler)
+ rings = modelling.GetRings(mhandle.model)
+ self.assertFalse(modelling.HasRingPunches(rings, mhandle.model))
def testMinimizeModelEnergy(self):
'''Check energy minimization.'''