diff --git a/modelling/pymod/_closegaps.py b/modelling/pymod/_closegaps.py
index 7d97af70148a3985e8a59559a70f652a944802e3..fcfd8d5ff6c2781cb0ca1f39286bb6b1a6053d6f 100644
--- a/modelling/pymod/_closegaps.py
+++ b/modelling/pymod/_closegaps.py
@@ -707,13 +707,18 @@ def FillLoopsByDatabase(mhandle, fragment_db, structure_db,
use_full_extender,
max_gap_length)
# iteratively extend actual_gap until we have enough loops
+ first_iteration = True
while actual_gap.length <= max_gap_length:
# check if we have enough
if found_loops >= max_loops_to_search:
break
+
# extend the gap
- if not actual_extender.Extend():
- break
+ if not first_iteration:
+ if not actual_extender.Extend():
+ break
+ first_iteration = False
+
# ensure both stems are valid
n_stem = actual_gap.before
c_stem = actual_gap.after
@@ -741,6 +746,7 @@ def FillLoopsByDatabase(mhandle, fragment_db, structure_db,
#pylint: disable=broad-except
orig_indices = candidates.ApplyCCD(n_stem, c_stem,
torsion_sampler)
+
except Exception:
# CCD should work even if no residues exist before and/or after
# the stems. If this is not desired, you should skip those gaps.
@@ -945,10 +951,16 @@ def FillLoopsByMonteCarlo(mhandle, torsion_sampler, max_loops_to_search=6,
actual_chain_idx = actual_gap.GetChainIndex()
# iteratively extend actual_gap
ext_step = 0
+
+ first_iteration = True
while found_loops < max_loops_to_search and ext_step < max_extension:
+
# extend the gap
- if not actual_extender.Extend():
- break
+ if not first_iteration:
+ if not actual_extender.Extend():
+ break
+ first_iteration = False
+
# make sure, that the loop seq has at least length 3
if (len(actual_gap.full_seq) < 3):
continue
diff --git a/modelling/tests/data/1crn_rec.pdb b/modelling/tests/data/1crn_rec.pdb
index ff82efa903ff5647b49d6c22bfaa77734d532221..9b053fa237fba2c9dac2a6091a8af7adec4a56ab 100644
--- a/modelling/tests/data/1crn_rec.pdb
+++ b/modelling/tests/data/1crn_rec.pdb
@@ -167,146 +167,147 @@ ATOM 166 CG GLU A 23 10.440 12.093 0.063 1.00 7.48 C
ATOM 167 CD GLU A 23 11.941 12.170 0.391 1.00 9.40 C
ATOM 168 OE1 GLU A 23 12.416 13.225 0.681 1.00 10.40 O
ATOM 169 OE2 GLU A 23 12.539 11.070 0.292 1.00 13.32 O
-ATOM 170 N ALA A 24 7.184 15.340 0.984 1.00 4.56 N
-ATOM 171 CA ALA A 24 6.630 16.325 1.910 1.00 4.49 C
-ATOM 172 C ALA A 24 5.224 15.922 2.335 1.00 4.10 C
-ATOM 173 O ALA A 24 4.841 16.076 3.489 1.00 5.64 O
-ATOM 174 CB ALA A 24 6.590 17.671 1.249 1.00 5.80 C
-ATOM 175 N ILE A 25 4.450 15.401 1.376 1.00 0.00 N
-ATOM 176 CA ILE A 25 3.092 14.965 1.629 1.00 0.00 C
-ATOM 177 C ILE A 25 3.062 13.609 2.333 1.00 0.00 C
-ATOM 178 O ILE A 25 2.371 13.438 3.344 1.00 0.00 O
-ATOM 179 CB ILE A 25 2.352 14.864 0.328 1.00 0.00 C
-ATOM 180 N CYS A 26 3.813 12.637 1.816 1.00 0.00 N
-ATOM 181 CA CYS A 26 3.822 11.305 2.416 1.00 0.00 C
-ATOM 182 C CYS A 26 4.463 11.271 3.789 1.00 0.00 C
-ATOM 183 O CYS A 26 3.868 10.786 4.744 1.00 0.00 O
-ATOM 184 CB CYS A 26 4.568 10.370 1.510 1.00 0.00 C
-ATOM 185 N ALA A 27 5.693 11.780 3.893 1.00 0.00 N
-ATOM 186 CA ALA A 27 6.413 11.794 5.153 1.00 0.00 C
-ATOM 187 C ALA A 27 5.608 12.397 6.310 1.00 0.00 C
-ATOM 188 O ALA A 27 5.543 11.812 7.398 1.00 0.00 O
-ATOM 189 CB ALA A 27 7.677 12.584 4.979 1.00 0.00 C
-ATOM 190 N THR A 28 4.988 13.552 6.073 1.00 0.00 N
-ATOM 191 CA THR A 28 4.196 14.207 7.124 1.00 0.00 C
-ATOM 192 C THR A 28 3.020 13.328 7.533 1.00 0.00 C
-ATOM 193 O THR A 28 2.658 13.279 8.714 1.00 0.00 O
-ATOM 194 CB THR A 28 3.687 15.525 6.622 1.00 0.00 C
-ATOM 195 N TYR A 29 2.415 12.636 6.571 1.00 0.00 N
-ATOM 196 CA TYR A 29 1.299 11.759 6.889 1.00 0.00 C
-ATOM 197 C TYR A 29 1.753 10.591 7.751 1.00 0.00 C
-ATOM 198 O TYR A 29 0.989 10.063 8.559 1.00 0.00 O
-ATOM 199 CB TYR A 29 0.696 11.238 5.618 1.00 0.00 C
-ATOM 200 N THR A 30 3.002 10.172 7.592 1.00 0.00 N
-ATOM 201 CA THR A 30 3.538 9.056 8.363 1.00 0.00 C
-ATOM 202 C THR A 30 4.131 9.513 9.681 1.00 0.00 C
-ATOM 203 O THR A 30 4.622 8.696 10.464 1.00 0.00 O
-ATOM 204 CB THR A 30 4.598 8.364 7.559 1.00 0.00 C
-ATOM 205 N GLY A 31 4.097 10.820 9.941 1.00 0.00 N
-ATOM 206 CA GLY A 31 4.647 11.345 11.171 1.00 0.00 C
-ATOM 207 C GLY A 31 6.147 11.478 11.136 1.00 0.00 C
-ATOM 208 O GLY A 31 6.797 11.474 12.181 1.00 0.00 O
-ATOM 209 N CYS A 32 6.705 11.609 9.935 1.00 4.30 N
-ATOM 210 CA CYS A 32 8.165 11.744 9.774 1.00 4.89 C
-ATOM 211 C CYS A 32 8.488 13.127 9.150 1.00 5.50 C
-ATOM 212 O CYS A 32 7.704 14.003 9.062 1.00 5.82 O
-ATOM 213 CB CYS A 32 8.662 10.640 8.894 1.00 4.66 C
-ATOM 214 N ILE A 33 9.793 13.410 9.173 1.00 6.02 N
-ATOM 215 CA ILE A 33 10.280 14.760 8.823 1.00 5.24 C
-ATOM 216 C ILE A 33 11.346 14.658 7.743 1.00 5.16 C
-ATOM 217 O ILE A 33 11.971 13.583 7.552 1.00 7.19 O
-ATOM 218 CB ILE A 33 10.790 15.535 10.085 1.00 5.49 C
-ATOM 219 CG1 ILE A 33 12.059 14.803 10.671 1.00 6.85 C
-ATOM 220 CG2 ILE A 33 9.684 15.686 11.138 1.00 6.45 C
-ATOM 221 CD1 ILE A 33 12.733 15.676 11.781 1.00 8.94 C
-ATOM 222 N ILE A 34 11.490 15.773 7.038 1.00 5.52 N
-ATOM 223 CA ILE A 34 12.552 15.877 6.036 1.00 6.82 C
-ATOM 224 C ILE A 34 13.590 16.917 6.560 1.00 6.92 C
-ATOM 225 O ILE A 34 13.168 18.006 6.945 1.00 9.22 O
-ATOM 226 CB ILE A 34 11.987 16.360 4.681 1.00 8.11 C
-ATOM 227 CG1 ILE A 34 10.914 15.338 4.163 1.00 9.59 C
-ATOM 228 CG2 ILE A 34 13.131 16.517 3.629 1.00 9.73 C
-ATOM 229 CD1 ILE A 34 10.151 16.024 2.938 1.00 13.41 C
-ATOM 230 N ILE A 35 14.856 16.493 6.536 1.00 7.06 N
-ATOM 231 CA ILE A 35 15.930 17.454 6.941 1.00 7.52 C
-ATOM 232 C ILE A 35 16.913 17.550 5.819 1.00 6.63 C
-ATOM 233 O ILE A 35 17.097 16.660 4.970 1.00 7.90 O
-ATOM 234 CB ILE A 35 16.622 16.995 8.285 1.00 8.07 C
-ATOM 235 CG1 ILE A 35 17.360 15.651 8.067 1.00 9.41 C
-ATOM 236 CG2 ILE A 35 15.592 16.974 9.434 1.00 9.46 C
-ATOM 237 CD1 ILE A 35 18.298 15.206 9.219 1.00 9.85 C
-ATOM 238 N PRO A 36 17.664 18.669 5.806 1.00 8.07 N
-ATOM 239 CA PRO A 36 18.635 18.861 4.738 1.00 8.78 C
-ATOM 240 C PRO A 36 19.925 18.042 4.949 1.00 8.31 C
-ATOM 241 O PRO A 36 20.593 17.742 3.945 1.00 9.09 O
-ATOM 242 CB PRO A 36 18.945 20.364 4.783 1.00 9.67 C
-ATOM 243 CG PRO A 36 18.238 20.937 5.908 1.00 10.15 C
-ATOM 244 CD PRO A 36 17.371 19.900 6.596 1.00 9.53 C
-ATOM 245 N GLY A 37 20.172 17.730 6.217 1.00 8.48 N
-ATOM 246 CA GLY A 37 21.452 16.969 6.513 1.00 9.20 C
-ATOM 247 C GLY A 37 21.143 15.478 6.427 1.00 10.41 C
-ATOM 248 O GLY A 37 20.138 15.023 5.878 1.00 12.06 O
-ATOM 249 N ALA A 38 22.055 14.701 7.032 1.00 9.24 N
-ATOM 250 CA ALA A 38 22.019 13.242 7.020 1.00 9.24 C
-ATOM 251 C ALA A 38 21.944 12.628 8.396 1.00 9.60 C
-ATOM 252 O ALA A 38 21.869 11.387 8.435 1.00 13.65 O
-ATOM 253 CB ALA A 38 23.246 12.697 6.275 1.00 10.43 C
-ATOM 254 N THR A 39 21.894 13.435 9.436 1.00 8.70 N
-ATOM 255 CA THR A 39 21.936 12.911 10.809 1.00 9.46 C
-ATOM 256 C THR A 39 20.615 13.191 11.521 1.00 8.32 C
-ATOM 257 O THR A 39 20.357 14.317 11.948 1.00 9.89 O
-ATOM 258 CB THR A 39 23.131 13.601 11.593 1.00 10.72 C
-ATOM 259 OG1 THR A 39 24.284 13.401 10.709 1.00 11.66 O
-ATOM 260 CG2 THR A 39 23.340 12.935 12.962 1.00 11.81 C
-ATOM 261 N CYS A 40 19.827 12.110 11.642 1.00 7.64 N
-ATOM 262 CA CYS A 40 18.504 12.312 12.298 1.00 8.05 C
-ATOM 263 C CYS A 40 18.684 12.451 13.784 1.00 7.63 C
-ATOM 264 O CYS A 40 19.533 11.718 14.362 1.00 9.64 O
-ATOM 265 CB CYS A 40 17.582 11.117 11.996 1.00 7.80 C
-ATOM 266 SG CYS A 40 17.199 10.929 10.237 1.00 7.30 S
-ATOM 267 N PRO A 41 17.880 13.266 14.426 1.00 8.00 N
-ATOM 268 CA PRO A 41 17.924 13.421 15.877 1.00 8.96 C
-ATOM 269 C PRO A 41 17.392 12.206 16.594 1.00 9.06 C
-ATOM 270 O PRO A 41 16.652 11.368 16.033 1.00 8.82 O
-ATOM 271 CB PRO A 41 17.076 14.658 16.145 1.00 10.39 C
-ATOM 272 CG PRO A 41 16.098 14.689 14.997 1.00 10.99 C
-ATOM 273 CD PRO A 41 16.859 14.150 13.779 1.00 10.49 C
-ATOM 274 N GLY A 42 17.728 12.124 17.884 1.00 7.55 N
-ATOM 275 CA GLY A 42 17.334 10.956 18.691 1.00 8.00 C
-ATOM 276 C GLY A 42 15.875 10.688 18.871 1.00 7.22 C
-ATOM 277 O GLY A 42 15.434 9.550 19.166 1.00 8.41 O
-ATOM 278 N ASP A 43 15.036 11.747 18.715 1.00 5.54 N
-ATOM 279 CA ASP A 43 13.564 11.573 18.836 1.00 5.85 C
-ATOM 280 C ASP A 43 12.936 11.227 17.470 1.00 5.87 C
-ATOM 281 O ASP A 43 11.720 11.040 17.428 1.00 7.29 O
-ATOM 282 CB ASP A 43 12.933 12.737 19.580 1.00 6.72 C
-ATOM 283 CG ASP A 43 13.140 14.094 18.958 1.00 8.59 C
-ATOM 284 OD1 ASP A 43 14.109 14.303 18.212 1.00 9.59 O
-ATOM 285 OD2 ASP A 43 12.267 14.963 19.265 1.00 11.45 O
-ATOM 286 N TYR A 44 13.725 11.174 16.425 1.00 5.22 N
-ATOM 287 CA TYR A 44 13.257 10.745 15.081 1.00 5.56 C
-ATOM 288 C TYR A 44 14.275 9.687 14.612 1.00 4.61 C
-ATOM 289 O TYR A 44 14.930 9.862 13.568 1.00 6.04 O
-ATOM 290 CB TYR A 44 13.200 11.914 14.071 1.00 5.41 C
-ATOM 291 CG TYR A 44 12.000 12.819 14.399 1.00 5.34 C
-ATOM 292 CD1 TYR A 44 12.119 13.853 15.332 1.00 6.59 C
-ATOM 293 CD2 TYR A 44 10.775 12.617 13.762 1.00 5.94 C
-ATOM 294 CE1 TYR A 44 11.045 14.675 15.610 1.00 5.97 C
-ATOM 295 CE2 TYR A 44 9.676 13.433 14.048 1.00 5.17 C
-ATOM 296 CZ TYR A 44 9.802 14.456 14.996 1.00 5.96 C
-ATOM 297 OH TYR A 44 8.740 15.265 15.269 1.00 8.60 O
-ATOM 298 N ALA A 45 14.342 8.640 15.422 1.00 4.76 N
-ATOM 299 CA ALA A 45 15.445 7.667 15.246 1.00 5.89 C
-ATOM 300 C ALA A 45 15.171 6.533 14.280 1.00 6.67 C
-ATOM 301 O ALA A 45 16.093 5.705 14.039 1.00 7.56 O
-ATOM 302 CB ALA A 45 15.680 7.099 16.682 1.00 6.82 C
-ATOM 303 N ASN A 46 13.966 6.502 13.739 1.00 5.80 N
-ATOM 304 CA ASN A 46 13.512 5.395 12.878 1.00 6.15 C
-ATOM 305 C ASN A 46 13.311 5.853 11.455 1.00 6.61 C
-ATOM 306 O ASN A 46 13.733 6.929 11.026 1.00 7.18 O
-ATOM 307 CB ASN A 46 12.266 4.769 13.501 1.00 7.27 C
-ATOM 308 CG ASN A 46 12.538 4.304 14.922 1.00 7.98 C
-ATOM 309 OD1 ASN A 46 11.982 4.849 15.886 1.00 11.00 O
-ATOM 310 ND2 ASN A 46 13.407 3.298 15.015 1.00 10.32 N
-TER 311 ASN A 46
+ATOM 170 N ALA A 24 7.200 15.339 0.975 1.00 4.56 N
+ATOM 171 CA ALA A 24 6.631 16.319 1.906 1.00 4.49 C
+ATOM 172 C ALA A 24 5.207 15.929 2.348 1.00 4.10 C
+ATOM 173 O ALA A 24 4.851 16.077 3.514 1.00 5.64 O
+ATOM 174 CB ALA A 24 6.592 17.665 1.245 1.00 5.80 C
+ATOM 175 N ILE A 25 4.418 15.417 1.418 1.00 0.00 N
+ATOM 176 CA ILE A 25 3.039 15.045 1.681 1.00 0.00 C
+ATOM 177 C ILE A 25 2.946 13.863 2.670 1.00 0.00 C
+ATOM 178 O ILE A 25 2.113 13.873 3.581 1.00 0.00 O
+ATOM 179 CB ILE A 25 2.375 14.664 0.391 1.00 0.00 C
+ATOM 180 N CYS A 26 3.791 12.840 2.491 1.00 0.00 N
+ATOM 181 CA CYS A 26 3.827 11.699 3.393 1.00 0.00 C
+ATOM 182 C CYS A 26 4.265 12.115 4.793 1.00 0.00 C
+ATOM 183 O CYS A 26 3.796 11.574 5.805 1.00 0.00 O
+ATOM 184 CB CYS A 26 4.780 10.672 2.858 1.00 0.00 C
+ATOM 185 N ALA A 27 5.169 13.085 4.863 1.00 0.00 N
+ATOM 186 CA ALA A 27 5.605 13.528 6.160 1.00 0.00 C
+ATOM 187 C ALA A 27 4.411 14.118 6.909 1.00 0.00 C
+ATOM 188 O ALA A 27 4.233 13.823 8.098 1.00 0.00 O
+ATOM 189 CB ALA A 27 6.680 14.564 6.013 1.00 0.00 C
+ATOM 190 N THR A 28 3.590 14.912 6.236 1.00 0.00 N
+ATOM 191 CA THR A 28 2.504 15.565 6.950 1.00 0.00 C
+ATOM 192 C THR A 28 1.388 14.604 7.343 1.00 0.00 C
+ATOM 193 O THR A 28 0.505 14.957 8.112 1.00 0.00 O
+ATOM 194 CB THR A 28 1.932 16.646 6.083 1.00 0.00 C
+ATOM 195 N TYR A 29 1.455 13.376 6.834 1.00 0.00 N
+ATOM 196 CA TYR A 29 0.491 12.349 7.215 1.00 0.00 C
+ATOM 197 C TYR A 29 1.056 11.370 8.244 1.00 0.00 C
+ATOM 198 O TYR A 29 0.346 10.939 9.138 1.00 0.00 O
+ATOM 199 CB TYR A 29 0.076 11.588 5.991 1.00 0.00 C
+ATOM 200 N THR A 30 2.340 11.011 8.094 1.00 0.00 N
+ATOM 201 CA THR A 30 2.958 9.974 8.920 1.00 0.00 C
+ATOM 202 C THR A 30 3.840 10.470 10.040 1.00 0.00 C
+ATOM 203 O THR A 30 4.378 9.665 10.808 1.00 0.00 O
+ATOM 204 CB THR A 30 3.781 9.092 8.029 1.00 0.00 C
+ATOM 205 N GLY A 31 4.016 11.781 10.132 1.00 4.99 N
+ATOM 206 CA GLY A 31 4.721 12.399 11.280 1.00 5.50 C
+ATOM 207 C GLY A 31 6.221 12.269 11.150 1.00 4.19 C
+ATOM 208 O GLY A 31 6.980 12.700 12.016 1.00 6.12 O
+ATOM 209 N CYS A 32 6.710 11.631 9.992 1.00 4.30 N
+ATOM 210 CA CYS A 32 8.140 11.694 9.635 1.00 4.89 C
+ATOM 211 C CYS A 32 8.500 13.141 9.206 1.00 5.50 C
+ATOM 212 O CYS A 32 7.581 13.949 8.944 1.00 5.82 O
+ATOM 213 CB CYS A 32 8.504 10.686 8.530 1.00 4.66 C
+ATOM 214 SG CYS A 32 8.048 8.987 8.881 1.00 5.33 S
+ATOM 215 N ILE A 33 9.793 13.410 9.173 1.00 6.02 N
+ATOM 216 CA ILE A 33 10.280 14.760 8.823 1.00 5.24 C
+ATOM 217 C ILE A 33 11.346 14.658 7.743 1.00 5.16 C
+ATOM 218 O ILE A 33 11.971 13.583 7.552 1.00 7.19 O
+ATOM 219 CB ILE A 33 10.790 15.535 10.085 1.00 5.49 C
+ATOM 220 CG1 ILE A 33 12.059 14.803 10.671 1.00 6.85 C
+ATOM 221 CG2 ILE A 33 9.684 15.686 11.138 1.00 6.45 C
+ATOM 222 CD1 ILE A 33 12.733 15.676 11.781 1.00 8.94 C
+ATOM 223 N ILE A 34 11.490 15.773 7.038 1.00 5.52 N
+ATOM 224 CA ILE A 34 12.552 15.877 6.036 1.00 6.82 C
+ATOM 225 C ILE A 34 13.590 16.917 6.560 1.00 6.92 C
+ATOM 226 O ILE A 34 13.168 18.006 6.945 1.00 9.22 O
+ATOM 227 CB ILE A 34 11.987 16.360 4.681 1.00 8.11 C
+ATOM 228 CG1 ILE A 34 10.914 15.338 4.163 1.00 9.59 C
+ATOM 229 CG2 ILE A 34 13.131 16.517 3.629 1.00 9.73 C
+ATOM 230 CD1 ILE A 34 10.151 16.024 2.938 1.00 13.41 C
+ATOM 231 N ILE A 35 14.856 16.493 6.536 1.00 7.06 N
+ATOM 232 CA ILE A 35 15.930 17.454 6.941 1.00 7.52 C
+ATOM 233 C ILE A 35 16.913 17.550 5.819 1.00 6.63 C
+ATOM 234 O ILE A 35 17.097 16.660 4.970 1.00 7.90 O
+ATOM 235 CB ILE A 35 16.622 16.995 8.285 1.00 8.07 C
+ATOM 236 CG1 ILE A 35 17.360 15.651 8.067 1.00 9.41 C
+ATOM 237 CG2 ILE A 35 15.592 16.974 9.434 1.00 9.46 C
+ATOM 238 CD1 ILE A 35 18.298 15.206 9.219 1.00 9.85 C
+ATOM 239 N PRO A 36 17.664 18.669 5.806 1.00 8.07 N
+ATOM 240 CA PRO A 36 18.635 18.861 4.738 1.00 8.78 C
+ATOM 241 C PRO A 36 19.925 18.042 4.949 1.00 8.31 C
+ATOM 242 O PRO A 36 20.593 17.742 3.945 1.00 9.09 O
+ATOM 243 CB PRO A 36 18.945 20.364 4.783 1.00 9.67 C
+ATOM 244 CG PRO A 36 18.238 20.937 5.908 1.00 10.15 C
+ATOM 245 CD PRO A 36 17.371 19.900 6.596 1.00 9.53 C
+ATOM 246 N GLY A 37 20.172 17.730 6.217 1.00 8.48 N
+ATOM 247 CA GLY A 37 21.452 16.969 6.513 1.00 9.20 C
+ATOM 248 C GLY A 37 21.143 15.478 6.427 1.00 10.41 C
+ATOM 249 O GLY A 37 20.138 15.023 5.878 1.00 12.06 O
+ATOM 250 N ALA A 38 22.055 14.701 7.032 1.00 9.24 N
+ATOM 251 CA ALA A 38 22.019 13.242 7.020 1.00 9.24 C
+ATOM 252 C ALA A 38 21.944 12.628 8.396 1.00 9.60 C
+ATOM 253 O ALA A 38 21.869 11.387 8.435 1.00 13.65 O
+ATOM 254 CB ALA A 38 23.246 12.697 6.275 1.00 10.43 C
+ATOM 255 N THR A 39 21.894 13.435 9.436 1.00 8.70 N
+ATOM 256 CA THR A 39 21.936 12.911 10.809 1.00 9.46 C
+ATOM 257 C THR A 39 20.615 13.191 11.521 1.00 8.32 C
+ATOM 258 O THR A 39 20.357 14.317 11.948 1.00 9.89 O
+ATOM 259 CB THR A 39 23.131 13.601 11.593 1.00 10.72 C
+ATOM 260 OG1 THR A 39 24.284 13.401 10.709 1.00 11.66 O
+ATOM 261 CG2 THR A 39 23.340 12.935 12.962 1.00 11.81 C
+ATOM 262 N CYS A 40 19.827 12.110 11.642 1.00 7.64 N
+ATOM 263 CA CYS A 40 18.504 12.312 12.298 1.00 8.05 C
+ATOM 264 C CYS A 40 18.684 12.451 13.784 1.00 7.63 C
+ATOM 265 O CYS A 40 19.533 11.718 14.362 1.00 9.64 O
+ATOM 266 CB CYS A 40 17.582 11.117 11.996 1.00 7.80 C
+ATOM 267 SG CYS A 40 17.199 10.929 10.237 1.00 7.30 S
+ATOM 268 N PRO A 41 17.880 13.266 14.426 1.00 8.00 N
+ATOM 269 CA PRO A 41 17.924 13.421 15.877 1.00 8.96 C
+ATOM 270 C PRO A 41 17.392 12.206 16.594 1.00 9.06 C
+ATOM 271 O PRO A 41 16.652 11.368 16.033 1.00 8.82 O
+ATOM 272 CB PRO A 41 17.076 14.658 16.145 1.00 10.39 C
+ATOM 273 CG PRO A 41 16.098 14.689 14.997 1.00 10.99 C
+ATOM 274 CD PRO A 41 16.859 14.150 13.779 1.00 10.49 C
+ATOM 275 N GLY A 42 17.728 12.124 17.884 1.00 7.55 N
+ATOM 276 CA GLY A 42 17.334 10.956 18.691 1.00 8.00 C
+ATOM 277 C GLY A 42 15.875 10.688 18.871 1.00 7.22 C
+ATOM 278 O GLY A 42 15.434 9.550 19.166 1.00 8.41 O
+ATOM 279 N ASP A 43 15.036 11.747 18.715 1.00 5.54 N
+ATOM 280 CA ASP A 43 13.564 11.573 18.836 1.00 5.85 C
+ATOM 281 C ASP A 43 12.936 11.227 17.470 1.00 5.87 C
+ATOM 282 O ASP A 43 11.720 11.040 17.428 1.00 7.29 O
+ATOM 283 CB ASP A 43 12.933 12.737 19.580 1.00 6.72 C
+ATOM 284 CG ASP A 43 13.140 14.094 18.958 1.00 8.59 C
+ATOM 285 OD1 ASP A 43 14.109 14.303 18.212 1.00 9.59 O
+ATOM 286 OD2 ASP A 43 12.267 14.963 19.265 1.00 11.45 O
+ATOM 287 N TYR A 44 13.725 11.174 16.425 1.00 5.22 N
+ATOM 288 CA TYR A 44 13.257 10.745 15.081 1.00 5.56 C
+ATOM 289 C TYR A 44 14.275 9.687 14.612 1.00 4.61 C
+ATOM 290 O TYR A 44 14.930 9.862 13.568 1.00 6.04 O
+ATOM 291 CB TYR A 44 13.200 11.914 14.071 1.00 5.41 C
+ATOM 292 CG TYR A 44 12.000 12.819 14.399 1.00 5.34 C
+ATOM 293 CD1 TYR A 44 12.119 13.853 15.332 1.00 6.59 C
+ATOM 294 CD2 TYR A 44 10.775 12.617 13.762 1.00 5.94 C
+ATOM 295 CE1 TYR A 44 11.045 14.675 15.610 1.00 5.97 C
+ATOM 296 CE2 TYR A 44 9.676 13.433 14.048 1.00 5.17 C
+ATOM 297 CZ TYR A 44 9.802 14.456 14.996 1.00 5.96 C
+ATOM 298 OH TYR A 44 8.740 15.265 15.269 1.00 8.60 O
+ATOM 299 N ALA A 45 14.342 8.640 15.422 1.00 4.76 N
+ATOM 300 CA ALA A 45 15.445 7.667 15.246 1.00 5.89 C
+ATOM 301 C ALA A 45 15.171 6.533 14.280 1.00 6.67 C
+ATOM 302 O ALA A 45 16.093 5.705 14.039 1.00 7.56 O
+ATOM 303 CB ALA A 45 15.680 7.099 16.682 1.00 6.82 C
+ATOM 304 N ASN A 46 13.966 6.502 13.739 1.00 5.80 N
+ATOM 305 CA ASN A 46 13.512 5.395 12.878 1.00 6.15 C
+ATOM 306 C ASN A 46 13.311 5.853 11.455 1.00 6.61 C
+ATOM 307 O ASN A 46 13.733 6.929 11.026 1.00 7.18 O
+ATOM 308 CB ASN A 46 12.266 4.769 13.501 1.00 7.27 C
+ATOM 309 CG ASN A 46 12.538 4.304 14.922 1.00 7.98 C
+ATOM 310 OD1 ASN A 46 11.982 4.849 15.886 1.00 11.00 O
+ATOM 311 ND2 ASN A 46 13.407 3.298 15.015 1.00 10.32 N
+TER 312 ASN A 46
END