USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 356 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 Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.351 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0757 USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= -0.198 (180deg=-0.923) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 164:sc= -0.101 USER MOD Single : A 44 THR OG1 : rot -170:sc= -0.228 USER MOD Single : A 46 ASN : amide:sc= -1.86! K(o=-1.9!,f=-0.79) USER MOD Single : A 52 THR OG1 : rot -8:sc= 1.26 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.0058) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 22.097 -12.311 -16.539 1.00 1.00 N ATOM 165 CA GLY A 12 21.349 -12.684 -15.346 1.00 1.00 C ATOM 166 C GLY A 12 21.880 -13.986 -14.760 1.00 1.00 C ATOM 167 O GLY A 12 21.165 -14.697 -14.053 1.00 1.00 O ATOM 0 HA2 GLY A 12 21.421 -11.890 -14.603 1.00 1.00 H new ATOM 0 HA3 GLY A 12 20.293 -12.795 -15.593 1.00 1.00 H new ATOM 171 N ALA A 13 23.138 -14.286 -15.061 1.00 1.00 N ATOM 172 CA ALA A 13 23.773 -15.502 -14.566 1.00 1.00 C ATOM 173 C ALA A 13 24.966 -15.158 -13.681 1.00 1.00 C ATOM 174 O ALA A 13 25.287 -15.887 -12.743 1.00 1.00 O ATOM 175 CB ALA A 13 24.240 -16.364 -15.742 1.00 1.00 C ATOM 0 H ALA A 13 23.739 -13.704 -15.645 1.00 1.00 H new ATOM 0 HA ALA A 13 23.044 -16.057 -13.976 1.00 1.00 H new ATOM 0 HB1 ALA A 13 24.713 -17.270 -15.364 1.00 1.00 H new ATOM 0 HB2 ALA A 13 23.383 -16.633 -16.359 1.00 1.00 H new ATOM 0 HB3 ALA A 13 24.957 -15.804 -16.342 1.00 1.00 H new ATOM 181 N ASP A 14 25.618 -14.040 -13.986 1.00 1.00 N ATOM 182 CA ASP A 14 26.774 -13.607 -13.210 1.00 1.00 C ATOM 183 C ASP A 14 26.361 -12.588 -12.155 1.00 1.00 C ATOM 184 O ASP A 14 27.001 -12.468 -11.110 1.00 1.00 O ATOM 185 CB ASP A 14 27.824 -12.988 -14.135 1.00 1.00 C ATOM 186 CG ASP A 14 27.193 -11.881 -14.973 1.00 1.00 C ATOM 187 OD1 ASP A 14 25.976 -11.831 -15.033 1.00 1.00 O ATOM 188 OD2 ASP A 14 27.938 -11.101 -15.542 1.00 1.00 O ATOM 0 H ASP A 14 25.368 -13.422 -14.758 1.00 1.00 H new ATOM 0 HA ASP A 14 27.198 -14.478 -12.711 1.00 1.00 H new ATOM 0 HB2 ASP A 14 28.647 -12.585 -13.546 1.00 1.00 H new ATOM 0 HB3 ASP A 14 28.244 -13.754 -14.787 1.00 1.00 H new ATOM 193 N ASN A 15 25.286 -11.857 -12.432 1.00 1.00 N ATOM 194 CA ASN A 15 24.798 -10.851 -11.494 1.00 1.00 C ATOM 195 C ASN A 15 24.752 -11.419 -10.080 1.00 1.00 C ATOM 196 O ASN A 15 24.767 -10.672 -9.100 1.00 1.00 O ATOM 197 CB ASN A 15 23.400 -10.386 -11.906 1.00 1.00 C ATOM 198 CG ASN A 15 23.503 -9.151 -12.795 1.00 1.00 C ATOM 199 OD1 ASN A 15 23.512 -9.266 -14.020 1.00 1.00 O ATOM 200 ND2 ASN A 15 23.581 -7.970 -12.247 1.00 1.00 N ATOM 0 H ASN A 15 24.740 -11.940 -13.290 1.00 1.00 H new ATOM 0 HA ASN A 15 25.481 -10.002 -11.511 1.00 1.00 H new ATOM 0 HB2 ASN A 15 22.884 -11.185 -12.438 1.00 1.00 H new ATOM 0 HB3 ASN A 15 22.807 -10.158 -11.020 1.00 1.00 H new ATOM 0 HD21 ASN A 15 23.650 -7.139 -12.834 1.00 1.00 H new ATOM 0 HD22 ASN A 15 23.573 -7.878 -11.231 1.00 1.00 H new ATOM 207 N GLN A 16 24.699 -12.743 -9.981 1.00 1.00 N ATOM 208 CA GLN A 16 24.653 -13.401 -8.681 1.00 1.00 C ATOM 209 C GLN A 16 26.063 -13.719 -8.193 1.00 1.00 C ATOM 210 O GLN A 16 26.305 -13.824 -6.991 1.00 1.00 O ATOM 211 CB GLN A 16 23.841 -14.694 -8.779 1.00 1.00 C ATOM 212 CG GLN A 16 24.717 -15.805 -9.362 1.00 1.00 C ATOM 213 CD GLN A 16 23.842 -16.916 -9.931 1.00 1.00 C ATOM 214 OE1 GLN A 16 23.125 -16.703 -10.909 1.00 1.00 O ATOM 215 NE2 GLN A 16 23.859 -18.096 -9.376 1.00 1.00 N ATOM 0 H GLN A 16 24.687 -13.378 -10.779 1.00 1.00 H new ATOM 0 HA GLN A 16 24.177 -12.727 -7.969 1.00 1.00 H new ATOM 0 HB2 GLN A 16 23.477 -14.983 -7.793 1.00 1.00 H new ATOM 0 HB3 GLN A 16 22.965 -14.539 -9.409 1.00 1.00 H new ATOM 0 HG2 GLN A 16 25.359 -15.400 -10.144 1.00 1.00 H new ATOM 0 HG3 GLN A 16 25.372 -16.207 -8.589 1.00 1.00 H new ATOM 0 HE21 GLN A 16 24.454 -18.270 -8.566 1.00 1.00 H new ATOM 0 HE22 GLN A 16 23.277 -18.845 -9.752 1.00 1.00 H new ATOM 224 N SER A 17 26.988 -13.871 -9.135 1.00 1.00 N ATOM 225 CA SER A 17 28.372 -14.178 -8.791 1.00 1.00 C ATOM 226 C SER A 17 29.049 -12.964 -8.163 1.00 1.00 C ATOM 227 O SER A 17 29.772 -13.087 -7.174 1.00 1.00 O ATOM 228 CB SER A 17 29.139 -14.601 -10.044 1.00 1.00 C ATOM 229 OG SER A 17 30.535 -14.524 -9.787 1.00 1.00 O ATOM 0 H SER A 17 26.807 -13.787 -10.135 1.00 1.00 H new ATOM 0 HA SER A 17 28.376 -14.995 -8.070 1.00 1.00 H new ATOM 0 HB2 SER A 17 28.865 -15.617 -10.327 1.00 1.00 H new ATOM 0 HB3 SER A 17 28.875 -13.955 -10.881 1.00 1.00 H new ATOM 0 HG SER A 17 31.030 -14.796 -10.588 1.00 1.00 H new ATOM 235 N GLU A 18 28.811 -11.792 -8.743 1.00 1.00 N ATOM 236 CA GLU A 18 29.404 -10.562 -8.230 1.00 1.00 C ATOM 237 C GLU A 18 29.171 -10.440 -6.727 1.00 1.00 C ATOM 238 O GLU A 18 29.815 -9.636 -6.053 1.00 1.00 O ATOM 239 CB GLU A 18 28.797 -9.352 -8.943 1.00 1.00 C ATOM 240 CG GLU A 18 27.431 -9.032 -8.333 1.00 1.00 C ATOM 241 CD GLU A 18 26.616 -8.175 -9.297 1.00 1.00 C ATOM 242 OE1 GLU A 18 27.207 -7.618 -10.208 1.00 1.00 O ATOM 243 OE2 GLU A 18 25.414 -8.086 -9.108 1.00 1.00 O ATOM 0 H GLU A 18 28.216 -11.668 -9.562 1.00 1.00 H new ATOM 0 HA GLU A 18 30.477 -10.593 -8.418 1.00 1.00 H new ATOM 0 HB2 GLU A 18 29.459 -8.491 -8.849 1.00 1.00 H new ATOM 0 HB3 GLU A 18 28.692 -9.559 -10.008 1.00 1.00 H new ATOM 0 HG2 GLU A 18 26.896 -9.956 -8.114 1.00 1.00 H new ATOM 0 HG3 GLU A 18 27.560 -8.507 -7.387 1.00 1.00 H new ATOM 250 N CYS A 19 28.247 -11.241 -6.210 1.00 1.00 N ATOM 251 CA CYS A 19 27.933 -11.214 -4.785 1.00 1.00 C ATOM 252 C CYS A 19 29.102 -11.756 -3.967 1.00 1.00 C ATOM 253 O CYS A 19 29.282 -11.390 -2.806 1.00 1.00 O ATOM 254 CB CYS A 19 26.687 -12.056 -4.511 1.00 1.00 C ATOM 255 SG CYS A 19 25.297 -11.408 -5.472 1.00 1.00 S ATOM 0 H CYS A 19 27.704 -11.914 -6.752 1.00 1.00 H new ATOM 0 HA CYS A 19 27.747 -10.180 -4.493 1.00 1.00 H new ATOM 0 HB2 CYS A 19 26.873 -13.097 -4.777 1.00 1.00 H new ATOM 0 HB3 CYS A 19 26.448 -12.036 -3.448 1.00 1.00 H new ATOM 0 HG CYS A 19 24.238 -12.125 -5.241 1.00 1.00 H new ATOM 261 N GLU A 20 29.890 -12.630 -4.582 1.00 1.00 N ATOM 262 CA GLU A 20 31.039 -13.219 -3.903 1.00 1.00 C ATOM 263 C GLU A 20 32.286 -12.378 -4.147 1.00 1.00 C ATOM 264 O GLU A 20 33.342 -12.629 -3.567 1.00 1.00 O ATOM 265 CB GLU A 20 31.273 -14.643 -4.412 1.00 1.00 C ATOM 266 CG GLU A 20 30.116 -15.540 -3.971 1.00 1.00 C ATOM 267 CD GLU A 20 30.605 -16.554 -2.942 1.00 1.00 C ATOM 268 OE1 GLU A 20 31.532 -17.283 -3.253 1.00 1.00 O ATOM 269 OE2 GLU A 20 30.047 -16.584 -1.857 1.00 1.00 O ATOM 0 H GLU A 20 29.756 -12.945 -5.543 1.00 1.00 H new ATOM 0 HA GLU A 20 30.834 -13.247 -2.833 1.00 1.00 H new ATOM 0 HB2 GLU A 20 31.353 -14.643 -5.499 1.00 1.00 H new ATOM 0 HB3 GLU A 20 32.215 -15.029 -4.023 1.00 1.00 H new ATOM 0 HG2 GLU A 20 29.317 -14.934 -3.545 1.00 1.00 H new ATOM 0 HG3 GLU A 20 29.697 -16.058 -4.834 1.00 1.00 H new ATOM 276 N TYR A 21 32.154 -11.379 -5.010 1.00 1.00 N ATOM 277 CA TYR A 21 33.273 -10.502 -5.329 1.00 1.00 C ATOM 278 C TYR A 21 33.944 -9.999 -4.054 1.00 1.00 C ATOM 279 O TYR A 21 35.139 -9.707 -4.043 1.00 1.00 O ATOM 280 CB TYR A 21 32.772 -9.313 -6.145 1.00 1.00 C ATOM 281 CG TYR A 21 33.907 -8.344 -6.377 1.00 1.00 C ATOM 282 CD1 TYR A 21 34.229 -7.397 -5.398 1.00 1.00 C ATOM 283 CD2 TYR A 21 34.638 -8.393 -7.570 1.00 1.00 C ATOM 284 CE1 TYR A 21 35.281 -6.498 -5.612 1.00 1.00 C ATOM 285 CE2 TYR A 21 35.690 -7.494 -7.785 1.00 1.00 C ATOM 286 CZ TYR A 21 36.012 -6.547 -6.806 1.00 1.00 C ATOM 287 OH TYR A 21 37.049 -5.661 -7.017 1.00 1.00 O ATOM 0 H TYR A 21 31.287 -11.156 -5.500 1.00 1.00 H new ATOM 0 HA TYR A 21 34.004 -11.066 -5.908 1.00 1.00 H new ATOM 0 HB2 TYR A 21 32.373 -9.656 -7.099 1.00 1.00 H new ATOM 0 HB3 TYR A 21 31.957 -8.815 -5.619 1.00 1.00 H new ATOM 0 HD1 TYR A 21 33.666 -7.360 -4.477 1.00 1.00 H new ATOM 0 HD2 TYR A 21 34.390 -9.125 -8.325 1.00 1.00 H new ATOM 0 HE1 TYR A 21 35.529 -5.767 -4.857 1.00 1.00 H new ATOM 0 HE2 TYR A 21 36.253 -7.531 -8.706 1.00 1.00 H new ATOM 0 HH TYR A 21 37.451 -5.831 -7.894 1.00 1.00 H new ATOM 297 N THR A 22 33.166 -9.896 -2.983 1.00 1.00 N ATOM 298 CA THR A 22 33.697 -9.425 -1.709 1.00 1.00 C ATOM 299 C THR A 22 34.422 -10.550 -0.978 1.00 1.00 C ATOM 300 O THR A 22 35.250 -10.301 -0.102 1.00 1.00 O ATOM 301 CB THR A 22 32.559 -8.894 -0.834 1.00 1.00 C ATOM 302 OG1 THR A 22 31.398 -9.687 -1.039 1.00 1.00 O ATOM 303 CG2 THR A 22 32.260 -7.442 -1.207 1.00 1.00 C ATOM 0 H THR A 22 32.173 -10.130 -2.970 1.00 1.00 H new ATOM 0 HA THR A 22 34.408 -8.623 -1.908 1.00 1.00 H new ATOM 0 HB THR A 22 32.853 -8.943 0.214 1.00 1.00 H new ATOM 0 HG1 THR A 22 30.668 -9.350 -0.478 1.00 1.00 H new ATOM 0 HG21 THR A 22 31.449 -7.066 -0.583 1.00 1.00 H new ATOM 0 HG22 THR A 22 33.151 -6.835 -1.049 1.00 1.00 H new ATOM 0 HG23 THR A 22 31.966 -7.389 -2.255 1.00 1.00 H new ATOM 311 N ASP A 23 34.105 -11.788 -1.344 1.00 1.00 N ATOM 312 CA ASP A 23 34.731 -12.949 -0.717 1.00 1.00 C ATOM 313 C ASP A 23 35.748 -13.586 -1.660 1.00 1.00 C ATOM 314 O ASP A 23 36.925 -13.715 -1.322 1.00 1.00 O ATOM 315 CB ASP A 23 33.662 -13.978 -0.346 1.00 1.00 C ATOM 316 CG ASP A 23 32.785 -13.437 0.777 1.00 1.00 C ATOM 317 OD1 ASP A 23 32.672 -12.226 0.884 1.00 1.00 O ATOM 318 OD2 ASP A 23 32.240 -14.240 1.517 1.00 1.00 O ATOM 0 H ASP A 23 33.422 -12.014 -2.067 1.00 1.00 H new ATOM 0 HA ASP A 23 35.248 -12.618 0.184 1.00 1.00 H new ATOM 0 HB2 ASP A 23 33.050 -14.209 -1.218 1.00 1.00 H new ATOM 0 HB3 ASP A 23 34.135 -14.909 -0.033 1.00 1.00 H new ATOM 323 N TRP A 24 35.282 -13.986 -2.839 1.00 1.00 N ATOM 324 CA TRP A 24 36.149 -14.613 -3.833 1.00 1.00 C ATOM 325 C TRP A 24 37.528 -13.963 -3.848 1.00 1.00 C ATOM 326 O TRP A 24 38.535 -14.626 -4.093 1.00 1.00 O ATOM 327 CB TRP A 24 35.520 -14.492 -5.222 1.00 1.00 C ATOM 328 CG TRP A 24 36.582 -14.153 -6.220 1.00 1.00 C ATOM 329 CD1 TRP A 24 37.174 -15.037 -7.055 1.00 1.00 C ATOM 330 CD2 TRP A 24 37.187 -12.857 -6.499 1.00 1.00 C ATOM 331 NE1 TRP A 24 38.103 -14.367 -7.829 1.00 1.00 N ATOM 332 CE2 TRP A 24 38.149 -13.021 -7.524 1.00 1.00 C ATOM 333 CE3 TRP A 24 36.997 -11.568 -5.969 1.00 1.00 C ATOM 334 CZ2 TRP A 24 38.895 -11.945 -8.006 1.00 1.00 C ATOM 335 CZ3 TRP A 24 37.746 -10.483 -6.451 1.00 1.00 C ATOM 336 CH2 TRP A 24 38.694 -10.672 -7.468 1.00 1.00 C ATOM 0 H TRP A 24 34.309 -13.888 -3.130 1.00 1.00 H new ATOM 0 HA TRP A 24 36.262 -15.664 -3.566 1.00 1.00 H new ATOM 0 HB2 TRP A 24 35.033 -15.428 -5.496 1.00 1.00 H new ATOM 0 HB3 TRP A 24 34.749 -13.721 -5.219 1.00 1.00 H new ATOM 0 HD1 TRP A 24 36.957 -16.094 -7.108 1.00 1.00 H new ATOM 0 HE1 TRP A 24 38.684 -14.813 -8.539 1.00 1.00 H new ATOM 0 HE3 TRP A 24 36.270 -11.412 -5.186 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 39.623 -12.095 -8.790 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 37.592 -9.498 -6.037 1.00 1.00 H new ATOM 0 HH2 TRP A 24 39.268 -9.834 -7.834 1.00 1.00 H new ATOM 347 N LYS A 25 37.568 -12.662 -3.590 1.00 1.00 N ATOM 348 CA LYS A 25 38.833 -11.939 -3.585 1.00 1.00 C ATOM 349 C LYS A 25 39.861 -12.663 -2.722 1.00 1.00 C ATOM 350 O LYS A 25 41.027 -12.776 -3.096 1.00 1.00 O ATOM 351 CB LYS A 25 38.624 -10.521 -3.055 1.00 1.00 C ATOM 352 CG LYS A 25 39.707 -9.604 -3.624 1.00 1.00 C ATOM 353 CD LYS A 25 39.524 -8.191 -3.067 1.00 1.00 C ATOM 354 CE LYS A 25 40.554 -7.253 -3.701 1.00 1.00 C ATOM 355 NZ LYS A 25 41.890 -7.911 -3.702 1.00 1.00 N ATOM 0 H LYS A 25 36.748 -12.091 -3.384 1.00 1.00 H new ATOM 0 HA LYS A 25 39.205 -11.891 -4.608 1.00 1.00 H new ATOM 0 HB2 LYS A 25 37.637 -10.156 -3.339 1.00 1.00 H new ATOM 0 HB3 LYS A 25 38.664 -10.518 -1.966 1.00 1.00 H new ATOM 0 HG2 LYS A 25 40.695 -9.984 -3.363 1.00 1.00 H new ATOM 0 HG3 LYS A 25 39.650 -9.588 -4.712 1.00 1.00 H new ATOM 0 HD2 LYS A 25 38.515 -7.835 -3.276 1.00 1.00 H new ATOM 0 HD3 LYS A 25 39.642 -8.198 -1.983 1.00 1.00 H new ATOM 0 HE2 LYS A 25 40.258 -7.006 -4.720 1.00 1.00 H new ATOM 0 HE3 LYS A 25 40.599 -6.316 -3.146 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 42.632 -7.190 -3.805 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 42.026 -8.422 -2.806 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 41.946 -8.582 -4.495 1.00 1.00 H new ATOM 369 N SER A 26 39.414 -13.148 -1.568 1.00 1.00 N ATOM 370 CA SER A 26 40.300 -13.862 -0.652 1.00 1.00 C ATOM 371 C SER A 26 39.929 -15.339 -0.582 1.00 1.00 C ATOM 372 O SER A 26 40.800 -16.200 -0.451 1.00 1.00 O ATOM 373 CB SER A 26 40.211 -13.245 0.743 1.00 1.00 C ATOM 374 OG SER A 26 40.929 -12.019 0.761 1.00 1.00 O ATOM 0 H SER A 26 38.450 -13.061 -1.245 1.00 1.00 H new ATOM 0 HA SER A 26 41.321 -13.776 -1.025 1.00 1.00 H new ATOM 0 HB2 SER A 26 39.169 -13.073 1.011 1.00 1.00 H new ATOM 0 HB3 SER A 26 40.622 -13.931 1.484 1.00 1.00 H new ATOM 0 HG SER A 26 40.872 -11.620 1.654 1.00 1.00 H new ATOM 380 N SER A 27 38.634 -15.624 -0.670 1.00 1.00 N ATOM 381 CA SER A 27 38.154 -17.002 -0.615 1.00 1.00 C ATOM 382 C SER A 27 37.656 -17.451 -1.983 1.00 1.00 C ATOM 383 O SER A 27 36.562 -18.001 -2.103 1.00 1.00 O ATOM 384 CB SER A 27 37.024 -17.121 0.406 1.00 1.00 C ATOM 385 OG SER A 27 37.460 -16.600 1.654 1.00 1.00 O ATOM 0 H SER A 27 37.900 -14.924 -0.779 1.00 1.00 H new ATOM 0 HA SER A 27 38.983 -17.643 -0.315 1.00 1.00 H new ATOM 0 HB2 SER A 27 36.146 -16.576 0.059 1.00 1.00 H new ATOM 0 HB3 SER A 27 36.728 -18.164 0.518 1.00 1.00 H new ATOM 0 HG SER A 27 36.736 -16.674 2.310 1.00 1.00 H new ATOM 391 N GLY A 28 38.469 -17.215 -3.009 1.00 1.00 N ATOM 392 CA GLY A 28 38.107 -17.602 -4.367 1.00 1.00 C ATOM 393 C GLY A 28 39.232 -18.394 -5.021 1.00 1.00 C ATOM 394 O GLY A 28 39.083 -18.904 -6.132 1.00 1.00 O ATOM 0 H GLY A 28 39.378 -16.760 -2.926 1.00 1.00 H new ATOM 0 HA2 GLY A 28 37.197 -18.201 -4.349 1.00 1.00 H new ATOM 0 HA3 GLY A 28 37.891 -16.712 -4.958 1.00 1.00 H new ATOM 398 N ALA A 29 40.359 -18.496 -4.324 1.00 1.00 N ATOM 399 CA ALA A 29 41.504 -19.232 -4.846 1.00 1.00 C ATOM 400 C ALA A 29 41.368 -20.719 -4.540 1.00 1.00 C ATOM 401 O ALA A 29 42.363 -21.437 -4.443 1.00 1.00 O ATOM 402 CB ALA A 29 42.797 -18.698 -4.225 1.00 1.00 C ATOM 0 H ALA A 29 40.503 -18.082 -3.403 1.00 1.00 H new ATOM 0 HA ALA A 29 41.537 -19.095 -5.927 1.00 1.00 H new ATOM 0 HB1 ALA A 29 43.647 -19.254 -4.621 1.00 1.00 H new ATOM 0 HB2 ALA A 29 42.909 -17.642 -4.469 1.00 1.00 H new ATOM 0 HB3 ALA A 29 42.757 -18.818 -3.142 1.00 1.00 H new ATOM 408 N LEU A 30 40.128 -21.177 -4.388 1.00 1.00 N ATOM 409 CA LEU A 30 39.878 -22.585 -4.091 1.00 1.00 C ATOM 410 C LEU A 30 38.397 -22.932 -4.252 1.00 1.00 C ATOM 411 O LEU A 30 38.052 -24.073 -4.561 1.00 1.00 O ATOM 412 CB LEU A 30 40.318 -22.900 -2.660 1.00 1.00 C ATOM 413 CG LEU A 30 39.502 -22.058 -1.677 1.00 1.00 C ATOM 414 CD1 LEU A 30 38.492 -22.950 -0.955 1.00 1.00 C ATOM 415 CD2 LEU A 30 40.442 -21.419 -0.652 1.00 1.00 C ATOM 0 H LEU A 30 39.289 -20.602 -4.464 1.00 1.00 H new ATOM 0 HA LEU A 30 40.452 -23.184 -4.798 1.00 1.00 H new ATOM 0 HB2 LEU A 30 40.178 -23.960 -2.450 1.00 1.00 H new ATOM 0 HB3 LEU A 30 41.381 -22.689 -2.540 1.00 1.00 H new ATOM 0 HG LEU A 30 38.971 -21.277 -2.222 1.00 1.00 H new ATOM 0 HD11 LEU A 30 37.911 -22.349 -0.255 1.00 1.00 H new ATOM 0 HD12 LEU A 30 37.822 -23.406 -1.684 1.00 1.00 H new ATOM 0 HD13 LEU A 30 39.021 -23.732 -0.410 1.00 1.00 H new ATOM 0 HD21 LEU A 30 39.862 -20.819 0.049 1.00 1.00 H new ATOM 0 HD22 LEU A 30 40.973 -22.201 -0.108 1.00 1.00 H new ATOM 0 HD23 LEU A 30 41.162 -20.782 -1.166 1.00 1.00 H new ATOM 446 N PRO A 32 36.219 -21.797 -6.589 1.00 1.00 N ATOM 447 CA PRO A 32 35.834 -22.032 -8.012 1.00 1.00 C ATOM 448 C PRO A 32 35.753 -23.516 -8.352 1.00 1.00 C ATOM 449 O PRO A 32 35.023 -23.914 -9.259 1.00 1.00 O ATOM 450 CB PRO A 32 36.943 -21.343 -8.804 1.00 1.00 C ATOM 451 CG PRO A 32 37.417 -20.245 -7.916 1.00 1.00 C ATOM 452 CD PRO A 32 37.260 -20.754 -6.482 1.00 1.00 C ATOM 0 HA PRO A 32 34.841 -21.643 -8.238 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.750 -22.037 -9.041 1.00 1.00 H new ATOM 0 HB3 PRO A 32 36.570 -20.953 -9.751 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.456 -19.995 -8.128 1.00 1.00 H new ATOM 0 HG3 PRO A 32 36.833 -19.338 -8.073 1.00 1.00 H new ATOM 0 HD2 PRO A 32 38.195 -21.161 -6.097 1.00 1.00 H new ATOM 0 HD3 PRO A 32 36.957 -19.955 -5.805 1.00 1.00 H new ATOM 460 N ALA A 33 36.501 -24.330 -7.618 1.00 1.00 N ATOM 461 CA ALA A 33 36.497 -25.767 -7.853 1.00 1.00 C ATOM 462 C ALA A 33 35.109 -26.341 -7.596 1.00 1.00 C ATOM 463 O ALA A 33 34.450 -26.833 -8.512 1.00 1.00 O ATOM 464 CB ALA A 33 37.514 -26.452 -6.940 1.00 1.00 C ATOM 0 H ALA A 33 37.113 -24.023 -6.862 1.00 1.00 H new ATOM 0 HA ALA A 33 36.769 -25.949 -8.893 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.503 -27.526 -7.124 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.510 -26.059 -7.145 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.256 -26.260 -5.899 1.00 1.00 H new ATOM 470 N ILE A 34 34.667 -26.271 -6.344 1.00 1.00 N ATOM 471 CA ILE A 34 33.352 -26.784 -5.980 1.00 1.00 C ATOM 472 C ILE A 34 32.260 -25.954 -6.647 1.00 1.00 C ATOM 473 O ILE A 34 31.157 -26.443 -6.892 1.00 1.00 O ATOM 474 CB ILE A 34 33.176 -26.739 -4.462 1.00 1.00 C ATOM 475 CG1 ILE A 34 33.880 -27.945 -3.833 1.00 1.00 C ATOM 476 CG2 ILE A 34 31.686 -26.784 -4.116 1.00 1.00 C ATOM 477 CD1 ILE A 34 35.321 -28.017 -4.343 1.00 1.00 C ATOM 0 H ILE A 34 35.196 -25.867 -5.571 1.00 1.00 H new ATOM 0 HA ILE A 34 33.273 -27.816 -6.321 1.00 1.00 H new ATOM 0 HB ILE A 34 33.610 -25.818 -4.074 1.00 1.00 H new ATOM 0 HG12 ILE A 34 33.871 -27.859 -2.746 1.00 1.00 H new ATOM 0 HG13 ILE A 34 33.348 -28.862 -4.084 1.00 1.00 H new ATOM 0 HG21 ILE A 34 31.563 -26.752 -3.033 1.00 1.00 H new ATOM 0 HG22 ILE A 34 31.182 -25.927 -4.564 1.00 1.00 H new ATOM 0 HG23 ILE A 34 31.250 -27.705 -4.504 1.00 1.00 H new ATOM 0 HD11 ILE A 34 35.823 -28.875 -3.896 1.00 1.00 H new ATOM 0 HD12 ILE A 34 35.318 -28.123 -5.428 1.00 1.00 H new ATOM 0 HD13 ILE A 34 35.850 -27.104 -4.069 1.00 1.00 H new ATOM 489 N TYR A 35 32.578 -24.698 -6.942 1.00 1.00 N ATOM 490 CA TYR A 35 31.618 -23.809 -7.585 1.00 1.00 C ATOM 491 C TYR A 35 31.360 -24.257 -9.019 1.00 1.00 C ATOM 492 O TYR A 35 30.221 -24.516 -9.400 1.00 1.00 O ATOM 493 CB TYR A 35 32.152 -22.375 -7.587 1.00 1.00 C ATOM 494 CG TYR A 35 31.114 -21.447 -6.999 1.00 1.00 C ATOM 495 CD1 TYR A 35 30.702 -21.614 -5.671 1.00 1.00 C ATOM 496 CD2 TYR A 35 30.566 -20.421 -7.778 1.00 1.00 C ATOM 497 CE1 TYR A 35 29.743 -20.755 -5.123 1.00 1.00 C ATOM 498 CE2 TYR A 35 29.607 -19.563 -7.230 1.00 1.00 C ATOM 499 CZ TYR A 35 29.195 -19.729 -5.902 1.00 1.00 C ATOM 500 OH TYR A 35 28.248 -18.882 -5.361 1.00 1.00 O ATOM 0 H TYR A 35 33.486 -24.275 -6.748 1.00 1.00 H new ATOM 0 HA TYR A 35 30.683 -23.846 -7.026 1.00 1.00 H new ATOM 0 HB2 TYR A 35 33.074 -22.319 -7.009 1.00 1.00 H new ATOM 0 HB3 TYR A 35 32.395 -22.068 -8.604 1.00 1.00 H new ATOM 0 HD1 TYR A 35 31.124 -22.406 -5.070 1.00 1.00 H new ATOM 0 HD2 TYR A 35 30.884 -20.292 -8.802 1.00 1.00 H new ATOM 0 HE1 TYR A 35 29.425 -20.884 -4.099 1.00 1.00 H new ATOM 0 HE2 TYR A 35 29.184 -18.772 -7.831 1.00 1.00 H new ATOM 0 HH TYR A 35 27.973 -18.226 -6.035 1.00 1.00 H new ATOM 510 N MET A 36 32.427 -24.344 -9.807 1.00 1.00 N ATOM 511 CA MET A 36 32.304 -24.762 -11.198 1.00 1.00 C ATOM 512 C MET A 36 31.322 -25.923 -11.321 1.00 1.00 C ATOM 513 O MET A 36 30.289 -25.807 -11.979 1.00 1.00 O ATOM 514 CB MET A 36 33.670 -25.184 -11.740 1.00 1.00 C ATOM 515 CG MET A 36 34.280 -24.031 -12.537 1.00 1.00 C ATOM 516 SD MET A 36 34.226 -22.518 -11.546 1.00 1.00 S ATOM 517 CE MET A 36 33.332 -21.494 -12.741 1.00 1.00 C ATOM 0 H MET A 36 33.379 -24.132 -9.509 1.00 1.00 H new ATOM 0 HA MET A 36 31.929 -23.920 -11.780 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.330 -25.461 -10.918 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.565 -26.064 -12.375 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.310 -24.266 -12.806 1.00 1.00 H new ATOM 0 HG3 MET A 36 33.732 -23.888 -13.468 1.00 1.00 H new ATOM 0 HE1 MET A 36 33.186 -20.496 -12.328 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.909 -21.424 -13.663 1.00 1.00 H new ATOM 0 HE3 MET A 36 32.362 -21.945 -12.953 1.00 1.00 H new ATOM 527 N LEU A 37 31.651 -27.038 -10.678 1.00 1.00 N ATOM 528 CA LEU A 37 30.789 -28.213 -10.721 1.00 1.00 C ATOM 529 C LEU A 37 29.359 -27.837 -10.352 1.00 1.00 C ATOM 530 O LEU A 37 28.403 -28.342 -10.939 1.00 1.00 O ATOM 531 CB LEU A 37 31.307 -29.276 -9.750 1.00 1.00 C ATOM 532 CG LEU A 37 30.793 -30.652 -10.177 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.784 -31.288 -11.154 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.648 -31.547 -8.943 1.00 1.00 C ATOM 0 H LEU A 37 32.501 -27.153 -10.125 1.00 1.00 H new ATOM 0 HA LEU A 37 30.799 -28.613 -11.735 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.397 -29.271 -9.737 1.00 1.00 H new ATOM 0 HB3 LEU A 37 30.975 -29.051 -8.737 1.00 1.00 H new ATOM 0 HG LEU A 37 29.824 -30.542 -10.664 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.417 -32.268 -11.458 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.888 -30.651 -12.033 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.754 -31.398 -10.669 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.282 -32.528 -9.246 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.617 -31.656 -8.457 1.00 1.00 H new ATOM 0 HD23 LEU A 37 29.942 -31.095 -8.247 1.00 1.00 H new ATOM 546 N VAL A 38 29.221 -26.944 -9.377 1.00 1.00 N ATOM 547 CA VAL A 38 27.902 -26.502 -8.939 1.00 1.00 C ATOM 548 C VAL A 38 27.439 -25.305 -9.763 1.00 1.00 C ATOM 549 O VAL A 38 26.369 -24.747 -9.521 1.00 1.00 O ATOM 550 CB VAL A 38 27.946 -26.117 -7.458 1.00 1.00 C ATOM 551 CG1 VAL A 38 26.572 -25.607 -7.020 1.00 1.00 C ATOM 552 CG2 VAL A 38 28.325 -27.343 -6.625 1.00 1.00 C ATOM 0 H VAL A 38 30.000 -26.515 -8.878 1.00 1.00 H new ATOM 0 HA VAL A 38 27.198 -27.322 -9.081 1.00 1.00 H new ATOM 0 HB VAL A 38 28.687 -25.332 -7.309 1.00 1.00 H new ATOM 0 HG11 VAL A 38 26.605 -25.333 -5.965 1.00 1.00 H new ATOM 0 HG12 VAL A 38 26.302 -24.733 -7.613 1.00 1.00 H new ATOM 0 HG13 VAL A 38 25.829 -26.390 -7.169 1.00 1.00 H new ATOM 0 HG21 VAL A 38 28.357 -27.070 -5.570 1.00 1.00 H new ATOM 0 HG22 VAL A 38 27.584 -28.128 -6.775 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.305 -27.705 -6.936 1.00 1.00 H new ATOM 562 N PHE A 39 28.256 -24.917 -10.737 1.00 1.00 N ATOM 563 CA PHE A 39 27.926 -23.784 -11.593 1.00 1.00 C ATOM 564 C PHE A 39 27.301 -24.263 -12.898 1.00 1.00 C ATOM 565 O PHE A 39 26.196 -23.853 -13.255 1.00 1.00 O ATOM 566 CB PHE A 39 29.188 -22.973 -11.898 1.00 1.00 C ATOM 567 CG PHE A 39 28.797 -21.631 -12.467 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.510 -20.563 -11.609 1.00 1.00 C ATOM 569 CD2 PHE A 39 28.721 -21.455 -13.854 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.146 -19.318 -12.138 1.00 1.00 C ATOM 571 CE2 PHE A 39 28.357 -20.210 -14.383 1.00 1.00 C ATOM 572 CZ PHE A 39 28.069 -19.142 -13.524 1.00 1.00 C ATOM 0 H PHE A 39 29.146 -25.367 -10.952 1.00 1.00 H new ATOM 0 HA PHE A 39 27.208 -23.154 -11.068 1.00 1.00 H new ATOM 0 HB2 PHE A 39 29.775 -22.838 -10.990 1.00 1.00 H new ATOM 0 HB3 PHE A 39 29.817 -23.511 -12.607 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.569 -20.699 -10.539 1.00 1.00 H new ATOM 0 HD2 PHE A 39 28.943 -22.279 -14.516 1.00 1.00 H new ATOM 0 HE1 PHE A 39 27.925 -18.494 -11.476 1.00 1.00 H new ATOM 0 HE2 PHE A 39 28.298 -20.074 -15.453 1.00 1.00 H new ATOM 0 HZ PHE A 39 27.787 -18.182 -13.931 1.00 1.00 H new ATOM 582 N LEU A 40 28.012 -25.133 -13.608 1.00 1.00 N ATOM 583 CA LEU A 40 27.509 -25.658 -14.873 1.00 1.00 C ATOM 584 C LEU A 40 26.376 -26.649 -14.629 1.00 1.00 C ATOM 585 O LEU A 40 25.743 -27.123 -15.573 1.00 1.00 O ATOM 586 CB LEU A 40 28.635 -26.343 -15.655 1.00 1.00 C ATOM 587 CG LEU A 40 29.483 -27.203 -14.714 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.685 -28.586 -15.335 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.846 -26.538 -14.506 1.00 1.00 C ATOM 0 H LEU A 40 28.928 -25.487 -13.333 1.00 1.00 H new ATOM 0 HA LEU A 40 27.127 -24.822 -15.459 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.213 -26.963 -16.446 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.261 -25.593 -16.138 1.00 1.00 H new ATOM 0 HG LEU A 40 28.975 -27.303 -13.755 1.00 1.00 H new ATOM 0 HD11 LEU A 40 30.289 -29.200 -14.667 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.716 -29.061 -15.488 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.195 -28.484 -16.293 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.451 -27.149 -13.836 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.354 -26.441 -15.466 1.00 1.00 H new ATOM 0 HD23 LEU A 40 30.706 -25.550 -14.068 1.00 1.00 H new ATOM 601 N LEU A 41 26.125 -26.953 -13.357 1.00 1.00 N ATOM 602 CA LEU A 41 25.062 -27.887 -12.991 1.00 1.00 C ATOM 603 C LEU A 41 24.076 -27.227 -12.032 1.00 1.00 C ATOM 604 O LEU A 41 22.996 -27.760 -11.778 1.00 1.00 O ATOM 605 CB LEU A 41 25.659 -29.130 -12.326 1.00 1.00 C ATOM 606 CG LEU A 41 26.677 -29.784 -13.265 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.311 -30.987 -12.567 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.975 -30.252 -14.545 1.00 1.00 C ATOM 0 H LEU A 41 26.641 -26.568 -12.566 1.00 1.00 H new ATOM 0 HA LEU A 41 24.535 -28.178 -13.900 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.141 -28.855 -11.387 1.00 1.00 H new ATOM 0 HB3 LEU A 41 24.868 -29.839 -12.083 1.00 1.00 H new ATOM 0 HG LEU A 41 27.449 -29.058 -13.521 1.00 1.00 H new ATOM 0 HD11 LEU A 41 28.036 -31.454 -13.234 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.814 -30.657 -11.658 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.536 -31.709 -12.311 1.00 1.00 H new ATOM 0 HD21 LEU A 41 26.703 -30.717 -15.210 1.00 1.00 H new ATOM 0 HD22 LEU A 41 25.201 -30.976 -14.291 1.00 1.00 H new ATOM 0 HD23 LEU A 41 25.521 -29.396 -15.045 1.00 1.00 H new ATOM 620 N GLY A 42 24.459 -26.068 -11.503 1.00 1.00 N ATOM 621 CA GLY A 42 23.605 -25.340 -10.567 1.00 1.00 C ATOM 622 C GLY A 42 23.374 -23.908 -11.036 1.00 1.00 C ATOM 623 O GLY A 42 22.588 -23.171 -10.440 1.00 1.00 O ATOM 0 H GLY A 42 25.350 -25.614 -11.705 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.648 -25.853 -10.468 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.066 -25.333 -9.579 1.00 1.00 H new ATOM 627 N THR A 43 24.062 -23.519 -12.106 1.00 1.00 N ATOM 628 CA THR A 43 23.919 -22.170 -12.642 1.00 1.00 C ATOM 629 C THR A 43 23.827 -22.203 -14.165 1.00 1.00 C ATOM 630 O THR A 43 24.271 -21.276 -14.843 1.00 1.00 O ATOM 631 CB THR A 43 25.111 -21.308 -12.218 1.00 1.00 C ATOM 632 OG1 THR A 43 25.452 -21.603 -10.872 1.00 1.00 O ATOM 633 CG2 THR A 43 24.741 -19.829 -12.342 1.00 1.00 C ATOM 0 H THR A 43 24.718 -24.112 -12.614 1.00 1.00 H new ATOM 0 HA THR A 43 23.000 -21.739 -12.244 1.00 1.00 H new ATOM 0 HB THR A 43 25.963 -21.522 -12.863 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.350 -21.262 -10.680 1.00 1.00 H new ATOM 0 HG21 THR A 43 25.590 -19.215 -12.040 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.481 -19.605 -13.376 1.00 1.00 H new ATOM 0 HG23 THR A 43 23.889 -19.612 -11.698 1.00 1.00 H new ATOM 641 N THR A 44 23.245 -23.275 -14.691 1.00 1.00 N ATOM 642 CA THR A 44 23.089 -23.426 -16.134 1.00 1.00 C ATOM 643 C THR A 44 21.641 -23.764 -16.471 1.00 1.00 C ATOM 644 O THR A 44 21.043 -23.164 -17.364 1.00 1.00 O ATOM 645 CB THR A 44 24.009 -24.537 -16.647 1.00 1.00 C ATOM 646 OG1 THR A 44 25.317 -24.014 -16.836 1.00 1.00 O ATOM 647 CG2 THR A 44 23.475 -25.073 -17.975 1.00 1.00 C ATOM 0 H THR A 44 22.874 -24.051 -14.142 1.00 1.00 H new ATOM 0 HA THR A 44 23.358 -22.486 -16.616 1.00 1.00 H new ATOM 0 HB THR A 44 24.042 -25.348 -15.919 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.867 -24.672 -17.310 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.131 -25.864 -18.339 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.472 -25.473 -17.829 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.441 -24.265 -18.706 1.00 1.00 H new ATOM 655 N GLY A 45 21.086 -24.723 -15.738 1.00 1.00 N ATOM 656 CA GLY A 45 19.704 -25.139 -15.947 1.00 1.00 C ATOM 657 C GLY A 45 18.940 -25.120 -14.629 1.00 1.00 C ATOM 658 O GLY A 45 17.859 -25.698 -14.516 1.00 1.00 O ATOM 0 H GLY A 45 21.571 -25.226 -14.995 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.222 -24.475 -16.664 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.680 -26.141 -16.375 1.00 1.00 H new ATOM 662 N ASN A 46 19.520 -24.453 -13.634 1.00 1.00 N ATOM 663 CA ASN A 46 18.902 -24.357 -12.316 1.00 1.00 C ATOM 664 C ASN A 46 18.724 -22.897 -11.912 1.00 1.00 C ATOM 665 O ASN A 46 17.607 -22.441 -11.666 1.00 1.00 O ATOM 666 CB ASN A 46 19.775 -25.070 -11.282 1.00 1.00 C ATOM 667 CG ASN A 46 19.735 -26.576 -11.517 1.00 1.00 C ATOM 668 OD1 ASN A 46 18.876 -27.268 -10.970 1.00 1.00 O ATOM 669 ND2 ASN A 46 20.617 -27.128 -12.304 1.00 1.00 N ATOM 0 H ASN A 46 20.416 -23.972 -13.716 1.00 1.00 H new ATOM 0 HA ASN A 46 17.922 -24.832 -12.358 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.802 -24.710 -11.350 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.423 -24.841 -10.276 1.00 1.00 H new ATOM 0 HD21 ASN A 46 20.596 -28.135 -12.467 1.00 1.00 H new ATOM 0 HD22 ASN A 46 21.328 -26.553 -12.756 1.00 1.00 H new ATOM 676 N GLY A 47 19.834 -22.169 -11.845 1.00 1.00 N ATOM 677 CA GLY A 47 19.790 -20.761 -11.468 1.00 1.00 C ATOM 678 C GLY A 47 18.993 -19.948 -12.481 1.00 1.00 C ATOM 679 O GLY A 47 18.103 -19.181 -12.115 1.00 1.00 O ATOM 0 H GLY A 47 20.768 -22.527 -12.045 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.340 -20.659 -10.480 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.804 -20.368 -11.398 1.00 1.00 H new ATOM 683 N LEU A 48 19.319 -20.119 -13.759 1.00 1.00 N ATOM 684 CA LEU A 48 18.627 -19.395 -14.818 1.00 1.00 C ATOM 685 C LEU A 48 17.118 -19.581 -14.687 1.00 1.00 C ATOM 686 O LEU A 48 16.359 -18.613 -14.705 1.00 1.00 O ATOM 687 CB LEU A 48 19.104 -19.896 -16.188 1.00 1.00 C ATOM 688 CG LEU A 48 18.263 -19.274 -17.311 1.00 1.00 C ATOM 689 CD1 LEU A 48 18.237 -17.752 -17.164 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.882 -19.639 -18.663 1.00 1.00 C ATOM 0 H LEU A 48 20.053 -20.748 -14.084 1.00 1.00 H new ATOM 0 HA LEU A 48 18.855 -18.333 -14.728 1.00 1.00 H new ATOM 0 HB2 LEU A 48 20.155 -19.642 -16.329 1.00 1.00 H new ATOM 0 HB3 LEU A 48 19.031 -20.983 -16.230 1.00 1.00 H new ATOM 0 HG LEU A 48 17.244 -19.657 -17.251 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.638 -17.319 -17.965 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.801 -17.487 -16.201 1.00 1.00 H new ATOM 0 HD13 LEU A 48 19.254 -17.364 -17.221 1.00 1.00 H new ATOM 0 HD21 LEU A 48 18.289 -19.200 -19.465 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.901 -19.254 -18.713 1.00 1.00 H new ATOM 0 HD23 LEU A 48 18.898 -20.723 -18.775 1.00 1.00 H new ATOM 702 N VAL A 49 16.691 -20.832 -14.557 1.00 1.00 N ATOM 703 CA VAL A 49 15.271 -21.134 -14.424 1.00 1.00 C ATOM 704 C VAL A 49 14.699 -20.472 -13.175 1.00 1.00 C ATOM 705 O VAL A 49 13.923 -19.520 -13.266 1.00 1.00 O ATOM 706 CB VAL A 49 15.064 -22.648 -14.343 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.690 -22.945 -13.740 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.143 -23.247 -15.749 1.00 1.00 C ATOM 0 H VAL A 49 17.303 -21.648 -14.541 1.00 1.00 H new ATOM 0 HA VAL A 49 14.751 -20.744 -15.299 1.00 1.00 H new ATOM 0 HB VAL A 49 15.838 -23.088 -13.714 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.543 -24.024 -13.683 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.632 -22.517 -12.739 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.915 -22.506 -14.368 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.996 -24.326 -15.694 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.368 -22.807 -16.376 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.122 -23.036 -16.180 1.00 1.00 H new ATOM 718 N LEU A 50 15.089 -20.979 -12.010 1.00 1.00 N ATOM 719 CA LEU A 50 14.609 -20.425 -10.749 1.00 1.00 C ATOM 720 C LEU A 50 14.648 -18.901 -10.787 1.00 1.00 C ATOM 721 O LEU A 50 13.874 -18.233 -10.101 1.00 1.00 O ATOM 722 CB LEU A 50 15.476 -20.931 -9.593 1.00 1.00 C ATOM 723 CG LEU A 50 15.372 -22.458 -9.493 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.330 -22.962 -8.412 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.940 -22.866 -9.131 1.00 1.00 C ATOM 0 H LEU A 50 15.731 -21.766 -11.913 1.00 1.00 H new ATOM 0 HA LEU A 50 13.579 -20.748 -10.599 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.514 -20.638 -9.750 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.154 -20.474 -8.658 1.00 1.00 H new ATOM 0 HG LEU A 50 15.636 -22.896 -10.455 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.258 -24.047 -8.339 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.351 -22.683 -8.672 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.065 -22.516 -7.454 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.877 -23.952 -9.063 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.668 -22.426 -8.172 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.255 -22.511 -9.901 1.00 1.00 H new ATOM 737 N TRP A 51 15.556 -18.358 -11.591 1.00 1.00 N ATOM 738 CA TRP A 51 15.687 -16.910 -11.711 1.00 1.00 C ATOM 739 C TRP A 51 14.628 -16.353 -12.656 1.00 1.00 C ATOM 740 O TRP A 51 13.950 -15.377 -12.336 1.00 1.00 O ATOM 741 CB TRP A 51 17.081 -16.554 -12.233 1.00 1.00 C ATOM 742 CG TRP A 51 17.141 -15.091 -12.525 1.00 1.00 C ATOM 743 CD1 TRP A 51 17.531 -14.139 -11.646 1.00 1.00 C ATOM 744 CD2 TRP A 51 16.805 -14.394 -13.759 1.00 1.00 C ATOM 745 NE1 TRP A 51 17.457 -12.903 -12.262 1.00 1.00 N ATOM 746 CE2 TRP A 51 17.014 -13.008 -13.567 1.00 1.00 C ATOM 747 CE3 TRP A 51 16.344 -14.826 -15.017 1.00 1.00 C ATOM 748 CZ2 TRP A 51 16.774 -12.083 -14.584 1.00 1.00 C ATOM 749 CZ3 TRP A 51 16.102 -13.898 -16.043 1.00 1.00 C ATOM 750 CH2 TRP A 51 16.317 -12.530 -15.826 1.00 1.00 C ATOM 0 H TRP A 51 16.207 -18.893 -12.165 1.00 1.00 H new ATOM 0 HA TRP A 51 15.545 -16.467 -10.725 1.00 1.00 H new ATOM 0 HB2 TRP A 51 17.837 -16.820 -11.494 1.00 1.00 H new ATOM 0 HB3 TRP A 51 17.301 -17.126 -13.135 1.00 1.00 H new ATOM 0 HD1 TRP A 51 17.848 -14.316 -10.629 1.00 1.00 H new ATOM 0 HE1 TRP A 51 17.700 -12.022 -11.809 1.00 1.00 H new ATOM 0 HE3 TRP A 51 16.175 -15.878 -15.194 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 16.940 -11.030 -14.412 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 15.748 -14.240 -17.004 1.00 1.00 H new ATOM 0 HH2 TRP A 51 16.129 -11.821 -16.619 1.00 1.00 H new ATOM 761 N THR A 52 14.492 -16.978 -13.820 1.00 1.00 N ATOM 762 CA THR A 52 13.513 -16.536 -14.804 1.00 1.00 C ATOM 763 C THR A 52 12.095 -16.742 -14.279 1.00 1.00 C ATOM 764 O THR A 52 11.235 -15.875 -14.433 1.00 1.00 O ATOM 765 CB THR A 52 13.695 -17.317 -16.108 1.00 1.00 C ATOM 766 OG1 THR A 52 14.747 -16.734 -16.865 1.00 1.00 O ATOM 767 CG2 THR A 52 12.399 -17.278 -16.918 1.00 1.00 C ATOM 0 H THR A 52 15.044 -17.787 -14.104 1.00 1.00 H new ATOM 0 HA THR A 52 13.668 -15.474 -14.992 1.00 1.00 H new ATOM 0 HB THR A 52 13.943 -18.353 -15.877 1.00 1.00 H new ATOM 0 HG1 THR A 52 15.024 -15.893 -16.446 1.00 1.00 H new ATOM 0 HG21 THR A 52 12.533 -17.835 -17.845 1.00 1.00 H new ATOM 0 HG22 THR A 52 11.593 -17.728 -16.338 1.00 1.00 H new ATOM 0 HG23 THR A 52 12.146 -16.243 -17.149 1.00 1.00 H new ATOM 775 N VAL A 53 11.861 -17.895 -13.660 1.00 1.00 N ATOM 776 CA VAL A 53 10.544 -18.204 -13.118 1.00 1.00 C ATOM 777 C VAL A 53 10.137 -17.172 -12.070 1.00 1.00 C ATOM 778 O VAL A 53 9.014 -16.668 -12.086 1.00 1.00 O ATOM 779 CB VAL A 53 10.552 -19.597 -12.488 1.00 1.00 C ATOM 780 CG1 VAL A 53 9.237 -19.829 -11.741 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.705 -20.650 -13.587 1.00 1.00 C ATOM 0 H VAL A 53 12.560 -18.625 -13.522 1.00 1.00 H new ATOM 0 HA VAL A 53 9.822 -18.178 -13.935 1.00 1.00 H new ATOM 0 HB VAL A 53 11.385 -19.674 -11.789 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.244 -20.822 -11.292 1.00 1.00 H new ATOM 0 HG12 VAL A 53 9.126 -19.078 -10.959 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.403 -19.752 -12.439 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.711 -21.644 -13.140 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.872 -20.571 -14.285 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.642 -20.486 -14.120 1.00 1.00 H new ATOM 791 N PHE A 54 11.057 -16.862 -11.164 1.00 1.00 N ATOM 792 CA PHE A 54 10.783 -15.889 -10.114 1.00 1.00 C ATOM 793 C PHE A 54 10.364 -14.553 -10.719 1.00 1.00 C ATOM 794 O PHE A 54 9.818 -13.692 -10.028 1.00 1.00 O ATOM 795 CB PHE A 54 12.028 -15.693 -9.247 1.00 1.00 C ATOM 796 CG PHE A 54 11.893 -16.507 -7.982 1.00 1.00 C ATOM 797 CD1 PHE A 54 11.591 -17.871 -8.058 1.00 1.00 C ATOM 798 CD2 PHE A 54 12.070 -15.898 -6.734 1.00 1.00 C ATOM 799 CE1 PHE A 54 11.465 -18.627 -6.887 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.944 -16.653 -5.561 1.00 1.00 C ATOM 801 CZ PHE A 54 11.641 -18.019 -5.638 1.00 1.00 C ATOM 0 H PHE A 54 11.993 -17.267 -11.135 1.00 1.00 H new ATOM 0 HA PHE A 54 9.968 -16.266 -9.497 1.00 1.00 H new ATOM 0 HB2 PHE A 54 12.919 -15.999 -9.796 1.00 1.00 H new ATOM 0 HB3 PHE A 54 12.151 -14.638 -9.002 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.455 -18.341 -9.021 1.00 1.00 H new ATOM 0 HD2 PHE A 54 12.304 -14.845 -6.676 1.00 1.00 H new ATOM 0 HE1 PHE A 54 11.232 -19.680 -6.947 1.00 1.00 H new ATOM 0 HE2 PHE A 54 12.080 -16.183 -4.598 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.543 -18.603 -4.734 1.00 1.00 H new ATOM 811 N ARG A 55 10.631 -14.387 -12.011 1.00 1.00 N ATOM 812 CA ARG A 55 10.284 -13.150 -12.705 1.00 1.00 C ATOM 813 C ARG A 55 9.108 -13.374 -13.652 1.00 1.00 C ATOM 814 O ARG A 55 8.718 -12.469 -14.392 1.00 1.00 O ATOM 815 CB ARG A 55 11.492 -12.646 -13.499 1.00 1.00 C ATOM 816 CG ARG A 55 12.353 -11.737 -12.613 1.00 1.00 C ATOM 817 CD ARG A 55 13.822 -11.851 -13.027 1.00 1.00 C ATOM 818 NE ARG A 55 14.464 -12.934 -12.290 1.00 1.00 N ATOM 819 CZ ARG A 55 14.663 -12.845 -10.979 1.00 1.00 C ATOM 820 NH1 ARG A 55 14.298 -11.769 -10.335 1.00 1.00 N ATOM 821 NH2 ARG A 55 15.223 -13.832 -10.335 1.00 1.00 N ATOM 0 H ARG A 55 11.084 -15.089 -12.596 1.00 1.00 H new ATOM 0 HA ARG A 55 9.997 -12.406 -11.962 1.00 1.00 H new ATOM 0 HB2 ARG A 55 12.084 -13.490 -13.854 1.00 1.00 H new ATOM 0 HB3 ARG A 55 11.157 -12.099 -14.380 1.00 1.00 H new ATOM 0 HG2 ARG A 55 12.019 -10.703 -12.704 1.00 1.00 H new ATOM 0 HG3 ARG A 55 12.238 -12.019 -11.566 1.00 1.00 H new ATOM 0 HD2 ARG A 55 13.893 -12.037 -14.099 1.00 1.00 H new ATOM 0 HD3 ARG A 55 14.338 -10.911 -12.831 1.00 1.00 H new ATOM 0 HE ARG A 55 14.765 -13.772 -12.788 1.00 1.00 H new ATOM 0 HH11 ARG A 55 13.860 -10.997 -10.838 1.00 1.00 H new ATOM 0 HH12 ARG A 55 14.451 -11.700 -9.329 1.00 1.00 H new ATOM 0 HH21 ARG A 55 15.508 -14.672 -10.838 1.00 1.00 H new ATOM 0 HH22 ARG A 55 15.376 -13.763 -9.329 1.00 1.00 H new ATOM 835 N LYS A 56 8.545 -14.581 -13.621 1.00 1.00 N ATOM 836 CA LYS A 56 7.411 -14.915 -14.479 1.00 1.00 C ATOM 837 C LYS A 56 6.216 -15.352 -13.634 1.00 1.00 C ATOM 838 O LYS A 56 5.068 -15.233 -14.060 1.00 1.00 O ATOM 839 CB LYS A 56 7.814 -16.023 -15.466 1.00 1.00 C ATOM 840 CG LYS A 56 7.311 -17.397 -14.983 1.00 1.00 C ATOM 841 CD LYS A 56 7.946 -18.517 -15.820 1.00 1.00 C ATOM 842 CE LYS A 56 7.122 -18.739 -17.091 1.00 1.00 C ATOM 843 NZ LYS A 56 6.092 -19.786 -16.838 1.00 1.00 N ATOM 0 H LYS A 56 8.854 -15.340 -13.014 1.00 1.00 H new ATOM 0 HA LYS A 56 7.120 -14.031 -15.046 1.00 1.00 H new ATOM 0 HB2 LYS A 56 7.402 -15.806 -16.451 1.00 1.00 H new ATOM 0 HB3 LYS A 56 8.899 -16.045 -15.572 1.00 1.00 H new ATOM 0 HG2 LYS A 56 7.559 -17.534 -13.930 1.00 1.00 H new ATOM 0 HG3 LYS A 56 6.225 -17.444 -15.063 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.971 -18.253 -16.081 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.992 -19.438 -15.239 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.643 -17.808 -17.394 1.00 1.00 H new ATOM 0 HE3 LYS A 56 7.773 -19.044 -17.911 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.532 -19.937 -17.701 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 6.560 -20.675 -16.568 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 5.465 -19.477 -16.068 1.00 1.00 H new ATOM 857 N LYS A 57 6.498 -15.859 -12.438 1.00 1.00 N ATOM 858 CA LYS A 57 5.441 -16.313 -11.541 1.00 1.00 C ATOM 859 C LYS A 57 5.207 -15.293 -10.431 1.00 1.00 C ATOM 860 O LYS A 57 4.126 -15.234 -9.846 1.00 1.00 O ATOM 861 CB LYS A 57 5.821 -17.662 -10.927 1.00 1.00 C ATOM 862 CG LYS A 57 4.595 -18.285 -10.255 1.00 1.00 C ATOM 863 CD LYS A 57 4.974 -18.778 -8.857 1.00 1.00 C ATOM 864 CE LYS A 57 6.120 -19.785 -8.964 1.00 1.00 C ATOM 865 NZ LYS A 57 5.851 -20.942 -8.064 1.00 1.00 N ATOM 0 H LYS A 57 7.443 -15.965 -12.069 1.00 1.00 H new ATOM 0 HA LYS A 57 4.522 -16.423 -12.117 1.00 1.00 H new ATOM 0 HB2 LYS A 57 6.203 -18.330 -11.699 1.00 1.00 H new ATOM 0 HB3 LYS A 57 6.620 -17.529 -10.197 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.792 -17.551 -10.188 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.220 -19.114 -10.855 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.272 -17.937 -8.232 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.112 -19.242 -8.377 1.00 1.00 H new ATOM 0 HE2 LYS A 57 6.222 -20.128 -9.994 1.00 1.00 H new ATOM 0 HE3 LYS A 57 7.062 -19.310 -8.691 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 6.630 -21.627 -8.137 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 5.774 -20.608 -7.082 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.960 -21.400 -8.344 1.00 1.00 H new ATOM 879 N GLY A 58 6.227 -14.489 -10.147 1.00 1.00 N ATOM 880 CA GLY A 58 6.119 -13.475 -9.105 1.00 1.00 C ATOM 881 C GLY A 58 5.369 -12.252 -9.617 1.00 1.00 C ATOM 882 O GLY A 58 4.705 -11.553 -8.852 1.00 1.00 O ATOM 0 H GLY A 58 7.130 -14.519 -10.620 1.00 1.00 H new ATOM 0 HA2 GLY A 58 5.601 -13.889 -8.240 1.00 1.00 H new ATOM 0 HA3 GLY A 58 7.115 -13.183 -8.770 1.00 1.00 H new ATOM 886 N HIS A 59 5.480 -11.999 -10.917 1.00 1.00 N ATOM 887 CA HIS A 59 4.809 -10.856 -11.522 1.00 1.00 C ATOM 888 C HIS A 59 3.295 -10.997 -11.398 1.00 1.00 C ATOM 889 O HIS A 59 2.551 -10.052 -11.661 1.00 1.00 O ATOM 890 CB HIS A 59 5.195 -10.747 -12.999 1.00 1.00 C ATOM 891 CG HIS A 59 6.462 -9.948 -13.128 1.00 1.00 C ATOM 892 ND1 HIS A 59 6.621 -8.964 -14.092 1.00 1.00 N ATOM 893 CD2 HIS A 59 7.641 -9.977 -12.425 1.00 1.00 C ATOM 894 CE1 HIS A 59 7.854 -8.446 -13.943 1.00 1.00 C ATOM 895 NE2 HIS A 59 8.517 -9.027 -12.941 1.00 1.00 N ATOM 0 H HIS A 59 6.024 -12.566 -11.567 1.00 1.00 H new ATOM 0 HA HIS A 59 5.122 -9.953 -10.997 1.00 1.00 H new ATOM 0 HB2 HIS A 59 5.334 -11.741 -13.424 1.00 1.00 H new ATOM 0 HB3 HIS A 59 4.393 -10.270 -13.561 1.00 1.00 H new ATOM 0 HD2 HIS A 59 7.856 -10.637 -11.597 1.00 1.00 H new ATOM 0 HE1 HIS A 59 8.258 -7.656 -14.559 1.00 1.00 H new ATOM 0 HE2 HIS A 59 9.463 -8.819 -12.622 1.00 1.00 H new