USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 THR OG1 : rot -11:sc= 0.846 USER MOD Set 1.2: A 38 THR OG1 : rot 95:sc= 0.29 USER MOD Set 2.1: A 18 ASN : amide:sc= -2.96! C(o=-14!,f=-15!) USER MOD Set 2.2: A 35 ASN : amide:sc= -10.8! C(o=-14!,f=-8.8!) USER MOD Set 3.1: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 176:sc= -0.135 USER MOD Single : A 26 ASN : amide:sc= -0.126 K(o=-0.13,f=-1.6!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.66 X(o=-1.7,f=-1.7) USER MOD Single : A 37 LYS NZ :NH3+ 133:sc= -0.525 (180deg=-2.14!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N LEU A 15 0.718 -3.069 -1.474 1.00 0.00 N ATOM 158 CA LEU A 15 1.731 -2.036 -1.289 1.00 0.00 C ATOM 159 C LEU A 15 2.997 -2.619 -0.668 1.00 0.00 C ATOM 160 O LEU A 15 2.965 -3.633 0.030 1.00 0.00 O ATOM 161 CB LEU A 15 1.186 -0.913 -0.404 1.00 0.00 C ATOM 162 CG LEU A 15 0.223 0.065 -1.078 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.770 0.618 -0.068 1.00 0.00 C ATOM 164 CD2 LEU A 15 0.993 1.196 -1.745 1.00 0.00 C ATOM 0 HA LEU A 15 1.983 -1.629 -2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.677 -1.364 0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.030 -0.347 -0.009 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.333 -0.473 -1.846 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.447 1.312 -0.566 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.344 -0.202 0.364 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.232 1.141 0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.292 1.883 -2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.575 1.732 -0.995 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.664 0.784 -2.499 1.00 0.00 H new ATOM 176 N PRO A 16 4.138 -1.963 -0.926 1.00 0.00 N ATOM 177 CA PRO A 16 5.436 -2.397 -0.399 1.00 0.00 C ATOM 178 C PRO A 16 5.546 -2.197 1.108 1.00 0.00 C ATOM 179 O PRO A 16 4.544 -1.985 1.790 1.00 0.00 O ATOM 180 CB PRO A 16 6.434 -1.498 -1.132 1.00 0.00 C ATOM 181 CG PRO A 16 5.655 -0.280 -1.490 1.00 0.00 C ATOM 182 CD PRO A 16 4.250 -0.748 -1.749 1.00 0.00 C ATOM 0 HA PRO A 16 5.605 -3.462 -0.557 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.285 -1.251 -0.497 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.831 -1.989 -2.020 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.680 0.451 -0.682 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.073 0.206 -2.372 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.516 0.004 -1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.086 -0.962 -2.805 1.00 0.00 H new ATOM 190 N GLU A 17 6.770 -2.267 1.622 1.00 0.00 N ATOM 191 CA GLU A 17 7.010 -2.094 3.050 1.00 0.00 C ATOM 192 C GLU A 17 7.506 -0.682 3.351 1.00 0.00 C ATOM 193 O GLU A 17 7.513 -0.248 4.502 1.00 0.00 O ATOM 194 CB GLU A 17 8.029 -3.121 3.547 1.00 0.00 C ATOM 195 CG GLU A 17 9.388 -3.004 2.878 1.00 0.00 C ATOM 196 CD GLU A 17 10.221 -4.263 3.024 1.00 0.00 C ATOM 197 OE1 GLU A 17 10.565 -4.618 4.170 1.00 0.00 O ATOM 198 OE2 GLU A 17 10.528 -4.893 1.990 1.00 0.00 O ATOM 0 H GLU A 17 7.610 -2.442 1.071 1.00 0.00 H new ATOM 0 HA GLU A 17 6.066 -2.248 3.572 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.153 -3.006 4.624 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.635 -4.123 3.377 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.250 -2.785 1.819 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.930 -2.162 3.309 1.00 0.00 H new ATOM 205 N ASN A 18 7.922 0.027 2.307 1.00 0.00 N ATOM 206 CA ASN A 18 8.422 1.389 2.459 1.00 0.00 C ATOM 207 C ASN A 18 7.334 2.407 2.132 1.00 0.00 C ATOM 208 O ASN A 18 7.625 3.561 1.815 1.00 0.00 O ATOM 209 CB ASN A 18 9.635 1.614 1.554 1.00 0.00 C ATOM 210 CG ASN A 18 9.515 0.878 0.234 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.265 -0.327 0.201 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.694 1.603 -0.865 1.00 0.00 N ATOM 0 H ASN A 18 7.923 -0.318 1.347 1.00 0.00 H new ATOM 0 HA ASN A 18 8.722 1.525 3.498 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.750 2.681 1.363 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.536 1.284 2.070 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.626 1.163 -1.783 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.899 2.599 -0.791 1.00 0.00 H new ATOM 219 N TRP A 19 6.082 1.973 2.211 1.00 0.00 N ATOM 220 CA TRP A 19 4.950 2.847 1.923 1.00 0.00 C ATOM 221 C TRP A 19 3.848 2.669 2.962 1.00 0.00 C ATOM 222 O TRP A 19 3.783 1.645 3.641 1.00 0.00 O ATOM 223 CB TRP A 19 4.401 2.561 0.525 1.00 0.00 C ATOM 224 CG TRP A 19 5.283 3.070 -0.575 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.536 2.629 -0.891 1.00 0.00 C ATOM 226 CD2 TRP A 19 4.978 4.117 -1.502 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.029 3.339 -1.959 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.092 4.258 -2.353 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.872 4.949 -1.698 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.130 5.196 -3.380 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.912 5.880 -2.718 1.00 0.00 C ATOM 232 CH2 TRP A 19 5.034 5.998 -3.549 1.00 0.00 C ATOM 0 H TRP A 19 5.824 1.021 2.472 1.00 0.00 H new ATOM 0 HA TRP A 19 5.299 3.879 1.964 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.269 1.485 0.407 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.415 3.015 0.430 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.062 1.838 -0.377 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.944 3.204 -2.389 1.00 0.00 H new ATOM 0 HE3 TRP A 19 3.002 4.866 -1.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 6.994 5.288 -4.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.063 6.528 -2.878 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.034 6.736 -4.338 1.00 0.00 H new ATOM 243 N GLU A 20 2.984 3.672 3.079 1.00 0.00 N ATOM 244 CA GLU A 20 1.884 3.625 4.036 1.00 0.00 C ATOM 245 C GLU A 20 0.705 4.463 3.551 1.00 0.00 C ATOM 246 O GLU A 20 0.787 5.689 3.482 1.00 0.00 O ATOM 247 CB GLU A 20 2.350 4.125 5.405 1.00 0.00 C ATOM 248 CG GLU A 20 1.567 3.534 6.566 1.00 0.00 C ATOM 249 CD GLU A 20 2.367 3.504 7.854 1.00 0.00 C ATOM 250 OE1 GLU A 20 3.521 3.027 7.825 1.00 0.00 O ATOM 251 OE2 GLU A 20 1.839 3.958 8.891 1.00 0.00 O ATOM 0 H GLU A 20 3.024 4.527 2.524 1.00 0.00 H new ATOM 0 HA GLU A 20 1.558 2.589 4.126 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.406 3.885 5.530 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.264 5.211 5.435 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.659 4.116 6.720 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.257 2.521 6.312 1.00 0.00 H new ATOM 258 N MET A 21 -0.392 3.791 3.216 1.00 0.00 N ATOM 259 CA MET A 21 -1.589 4.473 2.738 1.00 0.00 C ATOM 260 C MET A 21 -2.505 4.843 3.900 1.00 0.00 C ATOM 261 O MET A 21 -3.025 3.971 4.595 1.00 0.00 O ATOM 262 CB MET A 21 -2.342 3.589 1.742 1.00 0.00 C ATOM 263 CG MET A 21 -3.556 4.265 1.125 1.00 0.00 C ATOM 264 SD MET A 21 -5.062 3.994 2.079 1.00 0.00 S ATOM 265 CE MET A 21 -5.542 2.369 1.499 1.00 0.00 C ATOM 0 H MET A 21 -0.477 2.776 3.267 1.00 0.00 H new ATOM 0 HA MET A 21 -1.278 5.390 2.237 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.660 3.290 0.946 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.662 2.678 2.247 1.00 0.00 H new ATOM 0 HG2 MET A 21 -3.369 5.336 1.045 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.700 3.890 0.112 1.00 0.00 H new ATOM 0 HE1 MET A 21 -6.460 2.061 1.999 1.00 0.00 H new ATOM 0 HE2 MET A 21 -5.708 2.401 0.422 1.00 0.00 H new ATOM 0 HE3 MET A 21 -4.750 1.654 1.723 1.00 0.00 H new ATOM 275 N ALA A 22 -2.696 6.142 4.106 1.00 0.00 N ATOM 276 CA ALA A 22 -3.550 6.627 5.184 1.00 0.00 C ATOM 277 C ALA A 22 -4.382 7.822 4.730 1.00 0.00 C ATOM 278 O ALA A 22 -4.044 8.490 3.752 1.00 0.00 O ATOM 279 CB ALA A 22 -2.710 6.996 6.397 1.00 0.00 C ATOM 0 H ALA A 22 -2.271 6.877 3.541 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.235 5.825 5.461 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.360 7.356 7.194 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.165 6.118 6.743 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.002 7.779 6.125 1.00 0.00 H new ATOM 285 N TYR A 23 -5.470 8.085 5.444 1.00 0.00 N ATOM 286 CA TYR A 23 -6.352 9.198 5.113 1.00 0.00 C ATOM 287 C TYR A 23 -6.113 10.379 6.047 1.00 0.00 C ATOM 288 O TYR A 23 -5.869 10.203 7.242 1.00 0.00 O ATOM 289 CB TYR A 23 -7.815 8.758 5.192 1.00 0.00 C ATOM 290 CG TYR A 23 -8.125 7.535 4.359 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.565 6.301 4.666 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.978 7.613 3.265 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.846 5.181 3.908 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.265 6.498 2.502 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.696 5.284 2.827 1.00 0.00 C ATOM 296 OH TYR A 23 -8.979 4.171 2.068 1.00 0.00 O ATOM 0 H TYR A 23 -5.763 7.542 6.256 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.129 9.514 4.094 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.068 8.553 6.232 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.451 9.581 4.865 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.899 6.216 5.512 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.424 8.562 3.007 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.402 4.229 4.161 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.931 6.576 1.656 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.595 4.415 1.346 1.00 0.00 H new ATOM 306 N THR A 24 -6.185 11.587 5.495 1.00 0.00 N ATOM 307 CA THR A 24 -5.976 12.799 6.277 1.00 0.00 C ATOM 308 C THR A 24 -7.172 13.084 7.179 1.00 0.00 C ATOM 309 O THR A 24 -8.287 12.640 6.905 1.00 0.00 O ATOM 310 CB THR A 24 -5.730 14.018 5.369 1.00 0.00 C ATOM 311 OG1 THR A 24 -6.853 14.218 4.503 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.470 13.828 4.538 1.00 0.00 C ATOM 0 H THR A 24 -6.387 11.751 4.509 1.00 0.00 H new ATOM 0 HA THR A 24 -5.092 12.630 6.892 1.00 0.00 H new ATOM 0 HB THR A 24 -5.599 14.895 6.003 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.718 15.032 3.975 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.317 14.702 3.904 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.613 13.705 5.200 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.576 12.941 3.913 1.00 0.00 H new ATOM 320 N GLU A 25 -6.932 13.827 8.254 1.00 0.00 N ATOM 321 CA GLU A 25 -7.991 14.171 9.196 1.00 0.00 C ATOM 322 C GLU A 25 -9.292 14.484 8.462 1.00 0.00 C ATOM 323 O GLU A 25 -10.370 14.062 8.879 1.00 0.00 O ATOM 324 CB GLU A 25 -7.575 15.369 10.051 1.00 0.00 C ATOM 325 CG GLU A 25 -8.665 15.854 10.992 1.00 0.00 C ATOM 326 CD GLU A 25 -8.966 14.861 12.097 1.00 0.00 C ATOM 327 OE1 GLU A 25 -8.127 14.719 13.012 1.00 0.00 O ATOM 328 OE2 GLU A 25 -10.039 14.225 12.049 1.00 0.00 O ATOM 0 H GLU A 25 -6.015 14.202 8.495 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.157 13.311 9.845 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.696 15.099 10.636 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.282 16.189 9.395 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.362 16.803 11.434 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.574 16.044 10.422 1.00 0.00 H new ATOM 335 N ASN A 26 -9.182 15.227 7.365 1.00 0.00 N ATOM 336 CA ASN A 26 -10.348 15.598 6.572 1.00 0.00 C ATOM 337 C ASN A 26 -11.020 14.362 5.982 1.00 0.00 C ATOM 338 O ASN A 26 -12.246 14.271 5.934 1.00 0.00 O ATOM 339 CB ASN A 26 -9.945 16.558 5.452 1.00 0.00 C ATOM 340 CG ASN A 26 -11.066 17.505 5.071 1.00 0.00 C ATOM 341 OD1 ASN A 26 -11.892 17.875 5.905 1.00 0.00 O ATOM 342 ND2 ASN A 26 -11.100 17.903 3.804 1.00 0.00 N ATOM 0 H ASN A 26 -8.297 15.584 7.005 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.060 16.097 7.230 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.076 17.136 5.768 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.645 15.984 4.576 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.831 18.540 3.489 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.395 17.571 3.146 1.00 0.00 H new ATOM 349 N GLY A 27 -10.206 13.411 5.532 1.00 0.00 N ATOM 350 CA GLY A 27 -10.739 12.192 4.951 1.00 0.00 C ATOM 351 C GLY A 27 -10.187 11.921 3.565 1.00 0.00 C ATOM 352 O GLY A 27 -10.780 11.172 2.790 1.00 0.00 O ATOM 0 H GLY A 27 -9.188 13.463 5.559 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.505 11.350 5.603 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.825 12.263 4.899 1.00 0.00 H new ATOM 356 N GLU A 28 -9.049 12.534 3.253 1.00 0.00 N ATOM 357 CA GLU A 28 -8.419 12.355 1.950 1.00 0.00 C ATOM 358 C GLU A 28 -7.395 11.225 1.992 1.00 0.00 C ATOM 359 O GLU A 28 -6.452 11.255 2.782 1.00 0.00 O ATOM 360 CB GLU A 28 -7.744 13.654 1.504 1.00 0.00 C ATOM 361 CG GLU A 28 -8.684 14.847 1.467 1.00 0.00 C ATOM 362 CD GLU A 28 -9.365 15.013 0.122 1.00 0.00 C ATOM 363 OE1 GLU A 28 -8.668 15.354 -0.856 1.00 0.00 O ATOM 364 OE2 GLU A 28 -10.593 14.801 0.048 1.00 0.00 O ATOM 0 H GLU A 28 -8.545 13.158 3.884 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.195 12.092 1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.917 13.874 2.179 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.315 13.509 0.512 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.442 14.732 2.242 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.125 15.753 1.701 1.00 0.00 H new ATOM 371 N VAL A 29 -7.587 10.228 1.134 1.00 0.00 N ATOM 372 CA VAL A 29 -6.681 9.088 1.071 1.00 0.00 C ATOM 373 C VAL A 29 -5.390 9.451 0.346 1.00 0.00 C ATOM 374 O VAL A 29 -5.412 9.866 -0.813 1.00 0.00 O ATOM 375 CB VAL A 29 -7.336 7.889 0.359 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.423 8.139 -1.138 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.565 6.610 0.651 1.00 0.00 C ATOM 0 H VAL A 29 -8.362 10.187 0.473 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.451 8.810 2.100 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.350 7.771 0.742 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.888 7.281 -1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.022 9.030 -1.324 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.421 8.285 -1.541 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.042 5.773 0.140 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.539 6.715 0.297 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.561 6.425 1.725 1.00 0.00 H new ATOM 387 N TYR A 30 -4.266 9.292 1.037 1.00 0.00 N ATOM 388 CA TYR A 30 -2.964 9.605 0.460 1.00 0.00 C ATOM 389 C TYR A 30 -1.991 8.446 0.648 1.00 0.00 C ATOM 390 O TYR A 30 -2.270 7.500 1.386 1.00 0.00 O ATOM 391 CB TYR A 30 -2.393 10.874 1.096 1.00 0.00 C ATOM 392 CG TYR A 30 -2.201 10.767 2.592 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.256 10.997 3.466 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.964 10.434 3.131 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.085 10.902 4.833 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.784 10.334 4.497 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.847 10.570 5.344 1.00 0.00 C ATOM 398 OH TYR A 30 -1.673 10.472 6.706 1.00 0.00 O ATOM 0 H TYR A 30 -4.231 8.948 1.997 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.099 9.771 -0.609 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.435 11.104 0.631 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.060 11.709 0.882 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.227 11.255 3.069 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.129 10.250 2.471 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.915 11.086 5.498 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.183 10.073 4.900 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.744 10.229 6.900 1.00 0.00 H new ATOM 408 N PHE A 31 -0.848 8.526 -0.023 1.00 0.00 N ATOM 409 CA PHE A 31 0.168 7.484 0.069 1.00 0.00 C ATOM 410 C PHE A 31 1.484 8.052 0.592 1.00 0.00 C ATOM 411 O PHE A 31 2.039 8.990 0.019 1.00 0.00 O ATOM 412 CB PHE A 31 0.388 6.834 -1.299 1.00 0.00 C ATOM 413 CG PHE A 31 -0.791 6.039 -1.781 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.814 6.652 -2.487 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.877 4.680 -1.530 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.901 5.923 -2.932 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.961 3.945 -1.973 1.00 0.00 C ATOM 418 CZ PHE A 31 -2.974 4.568 -2.675 1.00 0.00 C ATOM 0 H PHE A 31 -0.601 9.302 -0.637 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.185 6.728 0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.615 7.611 -2.029 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.259 6.181 -1.246 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.761 7.711 -2.692 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.087 4.188 -0.981 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.692 6.413 -3.480 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.015 2.886 -1.770 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.822 3.997 -3.022 1.00 0.00 H new ATOM 428 N ILE A 32 1.977 7.477 1.684 1.00 0.00 N ATOM 429 CA ILE A 32 3.227 7.925 2.285 1.00 0.00 C ATOM 430 C ILE A 32 4.410 7.121 1.756 1.00 0.00 C ATOM 431 O ILE A 32 4.460 5.900 1.905 1.00 0.00 O ATOM 432 CB ILE A 32 3.188 7.809 3.820 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.457 9.010 4.425 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.598 7.703 4.380 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.366 10.182 4.724 1.00 0.00 C ATOM 0 H ILE A 32 1.530 6.700 2.170 1.00 0.00 H new ATOM 0 HA ILE A 32 3.350 8.973 2.011 1.00 0.00 H new ATOM 0 HB ILE A 32 2.644 6.903 4.087 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.675 9.333 3.738 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.964 8.699 5.346 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.553 7.622 5.466 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.087 6.819 3.970 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.166 8.592 4.106 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.781 10.997 5.150 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.133 9.875 5.435 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.840 10.519 3.802 1.00 0.00 H new ATOM 447 N ASP A 33 5.361 7.814 1.140 1.00 0.00 N ATOM 448 CA ASP A 33 6.546 7.165 0.591 1.00 0.00 C ATOM 449 C ASP A 33 7.768 7.437 1.464 1.00 0.00 C ATOM 450 O ASP A 33 8.370 8.509 1.392 1.00 0.00 O ATOM 451 CB ASP A 33 6.805 7.652 -0.836 1.00 0.00 C ATOM 452 CG ASP A 33 8.108 7.120 -1.401 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.142 7.225 -0.708 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.093 6.599 -2.536 1.00 0.00 O ATOM 0 H ASP A 33 5.335 8.825 1.008 1.00 0.00 H new ATOM 0 HA ASP A 33 6.366 6.090 0.573 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.980 7.342 -1.478 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.825 8.742 -0.847 1.00 0.00 H new ATOM 459 N HIS A 34 8.128 6.459 2.289 1.00 0.00 N ATOM 460 CA HIS A 34 9.277 6.592 3.177 1.00 0.00 C ATOM 461 C HIS A 34 10.582 6.537 2.388 1.00 0.00 C ATOM 462 O HIS A 34 11.456 7.387 2.555 1.00 0.00 O ATOM 463 CB HIS A 34 9.261 5.490 4.236 1.00 0.00 C ATOM 464 CG HIS A 34 8.055 5.531 5.124 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.109 5.907 6.449 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.758 5.240 4.869 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.897 5.845 6.972 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.059 5.444 6.033 1.00 0.00 N ATOM 0 H HIS A 34 7.641 5.566 2.361 1.00 0.00 H new ATOM 0 HA HIS A 34 9.212 7.561 3.672 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.304 4.520 3.740 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.158 5.574 4.850 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.349 4.909 3.926 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.636 6.082 7.993 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.055 5.308 6.153 1.00 0.00 H new ATOM 476 N ASN A 35 10.707 5.530 1.529 1.00 0.00 N ATOM 477 CA ASN A 35 11.906 5.363 0.716 1.00 0.00 C ATOM 478 C ASN A 35 12.471 6.716 0.297 1.00 0.00 C ATOM 479 O ASN A 35 13.682 6.873 0.136 1.00 0.00 O ATOM 480 CB ASN A 35 11.593 4.522 -0.523 1.00 0.00 C ATOM 481 CG ASN A 35 10.341 4.990 -1.239 1.00 0.00 C ATOM 482 OD1 ASN A 35 10.414 5.713 -2.233 1.00 0.00 O ATOM 483 ND2 ASN A 35 9.183 4.580 -0.735 1.00 0.00 N ATOM 0 H ASN A 35 9.993 4.818 1.378 1.00 0.00 H new ATOM 0 HA ASN A 35 12.655 4.847 1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.438 4.564 -1.210 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.472 3.479 -0.230 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.307 4.864 -1.174 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.170 3.981 0.091 1.00 0.00 H new ATOM 490 N THR A 36 11.587 7.693 0.122 1.00 0.00 N ATOM 491 CA THR A 36 11.997 9.033 -0.279 1.00 0.00 C ATOM 492 C THR A 36 11.424 10.087 0.661 1.00 0.00 C ATOM 493 O THR A 36 11.750 11.270 0.556 1.00 0.00 O ATOM 494 CB THR A 36 11.551 9.349 -1.720 1.00 0.00 C ATOM 495 OG1 THR A 36 10.132 9.199 -1.838 1.00 0.00 O ATOM 496 CG2 THR A 36 12.248 8.434 -2.715 1.00 0.00 C ATOM 0 H THR A 36 10.581 7.581 0.252 1.00 0.00 H new ATOM 0 HA THR A 36 13.086 9.059 -0.229 1.00 0.00 H new ATOM 0 HB THR A 36 11.826 10.380 -1.944 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.782 8.759 -1.035 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.917 8.676 -3.725 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.327 8.573 -2.643 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.000 7.397 -2.491 1.00 0.00 H new ATOM 504 N LYS A 37 10.569 9.652 1.580 1.00 0.00 N ATOM 505 CA LYS A 37 9.951 10.558 2.541 1.00 0.00 C ATOM 506 C LYS A 37 9.091 11.600 1.832 1.00 0.00 C ATOM 507 O LYS A 37 9.161 12.791 2.138 1.00 0.00 O ATOM 508 CB LYS A 37 11.025 11.254 3.380 1.00 0.00 C ATOM 509 CG LYS A 37 11.858 10.298 4.217 1.00 0.00 C ATOM 510 CD LYS A 37 11.081 9.789 5.420 1.00 0.00 C ATOM 511 CE LYS A 37 11.118 10.785 6.569 1.00 0.00 C ATOM 512 NZ LYS A 37 10.029 11.795 6.464 1.00 0.00 N ATOM 0 H LYS A 37 10.288 8.677 1.680 1.00 0.00 H new ATOM 0 HA LYS A 37 9.310 9.969 3.197 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.685 11.814 2.718 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.546 11.978 4.039 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.173 9.455 3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.764 10.802 4.554 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.046 9.601 5.133 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.499 8.837 5.748 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.028 10.251 7.515 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.083 11.292 6.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.558 11.894 7.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.431 12.711 6.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.336 11.486 5.752 1.00 0.00 H new ATOM 526 N THR A 38 8.278 11.144 0.884 1.00 0.00 N ATOM 527 CA THR A 38 7.405 12.035 0.132 1.00 0.00 C ATOM 528 C THR A 38 5.942 11.637 0.294 1.00 0.00 C ATOM 529 O THR A 38 5.634 10.535 0.748 1.00 0.00 O ATOM 530 CB THR A 38 7.761 12.040 -1.366 1.00 0.00 C ATOM 531 OG1 THR A 38 9.182 12.115 -1.531 1.00 0.00 O ATOM 532 CG2 THR A 38 7.101 13.212 -2.076 1.00 0.00 C ATOM 0 H THR A 38 8.207 10.162 0.619 1.00 0.00 H new ATOM 0 HA THR A 38 7.553 13.037 0.536 1.00 0.00 H new ATOM 0 HB THR A 38 7.392 11.114 -1.807 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.548 11.211 -1.633 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.367 13.194 -3.133 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.018 13.137 -1.973 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.443 14.146 -1.631 1.00 0.00 H new ATOM 540 N THR A 39 5.042 12.541 -0.082 1.00 0.00 N ATOM 541 CA THR A 39 3.612 12.283 0.021 1.00 0.00 C ATOM 542 C THR A 39 2.911 12.529 -1.310 1.00 0.00 C ATOM 543 O THR A 39 3.074 13.584 -1.923 1.00 0.00 O ATOM 544 CB THR A 39 2.959 13.166 1.102 1.00 0.00 C ATOM 545 OG1 THR A 39 3.550 14.470 1.092 1.00 0.00 O ATOM 546 CG2 THR A 39 3.119 12.541 2.480 1.00 0.00 C ATOM 0 H THR A 39 5.279 13.458 -0.460 1.00 0.00 H new ATOM 0 HA THR A 39 3.499 11.235 0.300 1.00 0.00 H new ATOM 0 HB THR A 39 1.895 13.248 0.879 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.128 15.026 1.781 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.650 13.182 3.227 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.642 11.561 2.493 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.179 12.432 2.709 1.00 0.00 H new ATOM 554 N SER A 40 2.131 11.548 -1.753 1.00 0.00 N ATOM 555 CA SER A 40 1.407 11.657 -3.014 1.00 0.00 C ATOM 556 C SER A 40 -0.082 11.397 -2.811 1.00 0.00 C ATOM 557 O SER A 40 -0.491 10.827 -1.799 1.00 0.00 O ATOM 558 CB SER A 40 1.973 10.670 -4.038 1.00 0.00 C ATOM 559 OG SER A 40 1.747 11.123 -5.362 1.00 0.00 O ATOM 0 H SER A 40 1.984 10.669 -1.257 1.00 0.00 H new ATOM 0 HA SER A 40 1.533 12.673 -3.389 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.043 10.542 -3.872 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.510 9.693 -3.901 1.00 0.00 H new ATOM 0 HG SER A 40 2.119 10.476 -5.997 1.00 0.00 H new ATOM 565 N TRP A 41 -0.887 11.820 -3.778 1.00 0.00 N ATOM 566 CA TRP A 41 -2.332 11.634 -3.706 1.00 0.00 C ATOM 567 C TRP A 41 -2.759 10.383 -4.466 1.00 0.00 C ATOM 568 O TRP A 41 -3.785 9.776 -4.157 1.00 0.00 O ATOM 569 CB TRP A 41 -3.054 12.859 -4.270 1.00 0.00 C ATOM 570 CG TRP A 41 -2.963 14.062 -3.381 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.433 15.280 -3.701 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.414 14.163 -2.026 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.528 16.131 -2.627 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.126 15.470 -1.587 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.035 13.277 -1.141 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.437 15.909 -0.303 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.342 13.714 0.133 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.044 15.021 0.542 1.00 0.00 C ATOM 0 H TRP A 41 -0.564 12.294 -4.621 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.605 11.511 -2.658 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.633 13.104 -5.245 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.104 12.612 -4.429 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -2.003 15.536 -4.658 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.205 17.098 -2.607 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.271 12.269 -1.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.207 16.915 0.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -4.820 13.037 0.826 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.299 15.333 1.544 1.00 0.00 H new ATOM 589 N LEU A 42 -1.966 10.002 -5.462 1.00 0.00 N ATOM 590 CA LEU A 42 -2.261 8.822 -6.267 1.00 0.00 C ATOM 591 C LEU A 42 -1.487 7.609 -5.760 1.00 0.00 C ATOM 592 O LEU A 42 -0.593 7.736 -4.923 1.00 0.00 O ATOM 593 CB LEU A 42 -1.919 9.082 -7.735 1.00 0.00 C ATOM 594 CG LEU A 42 -2.821 10.076 -8.468 1.00 0.00 C ATOM 595 CD1 LEU A 42 -2.160 10.548 -9.754 1.00 0.00 C ATOM 596 CD2 LEU A 42 -4.176 9.450 -8.762 1.00 0.00 C ATOM 0 H LEU A 42 -1.114 10.493 -5.731 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.327 8.612 -6.181 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.893 9.445 -7.790 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.950 8.132 -8.268 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.975 10.941 -7.823 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.816 11.255 -10.262 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.214 11.036 -9.519 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.976 9.692 -10.404 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.805 10.172 -9.284 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.041 8.567 -9.387 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.655 9.162 -7.826 1.00 0.00 H new ATOM 608 N ASP A 43 -1.836 6.434 -6.273 1.00 0.00 N ATOM 609 CA ASP A 43 -1.172 5.198 -5.875 1.00 0.00 C ATOM 610 C ASP A 43 0.083 4.963 -6.710 1.00 0.00 C ATOM 611 O ASP A 43 0.129 5.260 -7.904 1.00 0.00 O ATOM 612 CB ASP A 43 -2.126 4.012 -6.020 1.00 0.00 C ATOM 613 CG ASP A 43 -1.400 2.721 -6.342 1.00 0.00 C ATOM 614 OD1 ASP A 43 -1.184 2.444 -7.541 1.00 0.00 O ATOM 615 OD2 ASP A 43 -1.047 1.987 -5.395 1.00 0.00 O ATOM 0 H ASP A 43 -2.575 6.312 -6.965 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.879 5.292 -4.829 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.689 3.888 -5.095 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.849 4.225 -6.808 1.00 0.00 H new