USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 336 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 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc=-0.000615 K(o=-0.00062,f=-0.9) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.0451) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 105:sc= 0.85 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.369 K(o=-0.37,f=-3.5!) USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -25:sc= 0.649 USER MOD Single : A 53 ASN : amide:sc= -2.2! C(o=-2.2!,f=-4.8!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 211 N THR A 16 -23.212 3.582 -0.836 1.00 0.00 N ATOM 212 CA THR A 16 -22.149 2.591 -0.505 1.00 0.00 C ATOM 213 C THR A 16 -21.206 2.418 -1.699 1.00 0.00 C ATOM 214 O THR A 16 -20.042 2.104 -1.541 1.00 0.00 O ATOM 215 CB THR A 16 -22.896 1.288 -0.203 1.00 0.00 C ATOM 216 OG1 THR A 16 -23.445 1.354 1.106 1.00 0.00 O ATOM 217 CG2 THR A 16 -21.929 0.106 -0.291 1.00 0.00 C ATOM 0 HA THR A 16 -21.535 2.904 0.339 1.00 0.00 H new ATOM 0 HB THR A 16 -23.696 1.152 -0.930 1.00 0.00 H new ATOM 0 HG1 THR A 16 -23.925 0.522 1.302 1.00 0.00 H new ATOM 0 HG21 THR A 16 -22.464 -0.819 -0.076 1.00 0.00 H new ATOM 0 HG22 THR A 16 -21.507 0.055 -1.295 1.00 0.00 H new ATOM 0 HG23 THR A 16 -21.126 0.238 0.434 1.00 0.00 H new ATOM 225 N GLU A 17 -21.695 2.623 -2.892 1.00 0.00 N ATOM 226 CA GLU A 17 -20.828 2.474 -4.087 1.00 0.00 C ATOM 227 C GLU A 17 -19.697 3.503 -4.044 1.00 0.00 C ATOM 228 O GLU A 17 -18.544 3.184 -4.259 1.00 0.00 O ATOM 229 CB GLU A 17 -21.747 2.734 -5.282 1.00 0.00 C ATOM 230 CG GLU A 17 -21.768 1.501 -6.188 1.00 0.00 C ATOM 231 CD GLU A 17 -22.047 0.254 -5.348 1.00 0.00 C ATOM 232 OE1 GLU A 17 -23.180 0.089 -4.926 1.00 0.00 O ATOM 233 OE2 GLU A 17 -21.123 -0.516 -5.141 1.00 0.00 O ATOM 0 H GLU A 17 -22.661 2.888 -3.087 1.00 0.00 H new ATOM 0 HA GLU A 17 -20.363 1.490 -4.142 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -22.755 2.961 -4.936 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -21.398 3.603 -5.840 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -22.534 1.614 -6.956 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -20.813 1.399 -6.703 1.00 0.00 H new ATOM 240 N ARG A 18 -20.018 4.736 -3.763 1.00 0.00 N ATOM 241 CA ARG A 18 -18.962 5.786 -3.701 1.00 0.00 C ATOM 242 C ARG A 18 -18.029 5.516 -2.518 1.00 0.00 C ATOM 243 O ARG A 18 -16.830 5.695 -2.606 1.00 0.00 O ATOM 244 CB ARG A 18 -19.720 7.100 -3.501 1.00 0.00 C ATOM 245 CG ARG A 18 -18.726 8.213 -3.137 1.00 0.00 C ATOM 246 CD ARG A 18 -18.425 8.155 -1.637 1.00 0.00 C ATOM 247 NE ARG A 18 -18.673 9.537 -1.142 1.00 0.00 N ATOM 248 CZ ARG A 18 -19.895 9.980 -1.028 1.00 0.00 C ATOM 249 NH1 ARG A 18 -20.801 9.250 -0.436 1.00 0.00 N ATOM 250 NH2 ARG A 18 -20.212 11.152 -1.506 1.00 0.00 N ATOM 0 H ARG A 18 -20.966 5.062 -3.574 1.00 0.00 H new ATOM 0 HA ARG A 18 -18.343 5.809 -4.598 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -20.260 7.363 -4.411 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -20.462 6.988 -2.711 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -17.805 8.095 -3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -19.141 9.186 -3.399 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -19.068 7.434 -1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -17.396 7.848 -1.452 1.00 0.00 H new ATOM 0 HE ARG A 18 -17.887 10.138 -0.892 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -20.554 8.334 -0.063 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -21.756 9.596 -0.347 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -19.504 11.722 -1.969 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -21.167 11.498 -1.417 1.00 0.00 H new ATOM 264 N MET A 19 -18.570 5.081 -1.413 1.00 0.00 N ATOM 265 CA MET A 19 -17.714 4.795 -0.227 1.00 0.00 C ATOM 266 C MET A 19 -16.739 3.667 -0.559 1.00 0.00 C ATOM 267 O MET A 19 -15.545 3.785 -0.367 1.00 0.00 O ATOM 268 CB MET A 19 -18.689 4.353 0.867 1.00 0.00 C ATOM 269 CG MET A 19 -18.087 4.612 2.254 1.00 0.00 C ATOM 270 SD MET A 19 -19.400 4.547 3.498 1.00 0.00 S ATOM 271 CE MET A 19 -19.035 2.891 4.127 1.00 0.00 C ATOM 0 H MET A 19 -19.567 4.911 -1.280 1.00 0.00 H new ATOM 0 HA MET A 19 -17.123 5.657 0.081 1.00 0.00 H new ATOM 0 HB2 MET A 19 -19.630 4.894 0.765 1.00 0.00 H new ATOM 0 HB3 MET A 19 -18.917 3.293 0.754 1.00 0.00 H new ATOM 0 HG2 MET A 19 -17.323 3.867 2.476 1.00 0.00 H new ATOM 0 HG3 MET A 19 -17.598 5.586 2.275 1.00 0.00 H new ATOM 0 HE1 MET A 19 -19.739 2.640 4.920 1.00 0.00 H new ATOM 0 HE2 MET A 19 -19.126 2.166 3.318 1.00 0.00 H new ATOM 0 HE3 MET A 19 -18.020 2.868 4.523 1.00 0.00 H new ATOM 281 N MET A 20 -17.241 2.577 -1.065 1.00 0.00 N ATOM 282 CA MET A 20 -16.342 1.444 -1.420 1.00 0.00 C ATOM 283 C MET A 20 -15.303 1.924 -2.431 1.00 0.00 C ATOM 284 O MET A 20 -14.134 1.606 -2.339 1.00 0.00 O ATOM 285 CB MET A 20 -17.255 0.388 -2.044 1.00 0.00 C ATOM 286 CG MET A 20 -17.500 -0.736 -1.036 1.00 0.00 C ATOM 287 SD MET A 20 -15.958 -1.642 -0.755 1.00 0.00 S ATOM 288 CE MET A 20 -16.683 -3.066 0.094 1.00 0.00 C ATOM 0 H MET A 20 -18.232 2.421 -1.248 1.00 0.00 H new ATOM 0 HA MET A 20 -15.804 1.046 -0.560 1.00 0.00 H new ATOM 0 HB2 MET A 20 -18.202 0.839 -2.338 1.00 0.00 H new ATOM 0 HB3 MET A 20 -16.799 -0.014 -2.949 1.00 0.00 H new ATOM 0 HG2 MET A 20 -17.868 -0.323 -0.097 1.00 0.00 H new ATOM 0 HG3 MET A 20 -18.269 -1.412 -1.409 1.00 0.00 H new ATOM 0 HE1 MET A 20 -15.895 -3.768 0.365 1.00 0.00 H new ATOM 0 HE2 MET A 20 -17.195 -2.730 0.996 1.00 0.00 H new ATOM 0 HE3 MET A 20 -17.397 -3.559 -0.566 1.00 0.00 H new ATOM 298 N ARG A 21 -15.724 2.698 -3.392 1.00 0.00 N ATOM 299 CA ARG A 21 -14.770 3.212 -4.407 1.00 0.00 C ATOM 300 C ARG A 21 -13.609 3.927 -3.714 1.00 0.00 C ATOM 301 O ARG A 21 -12.464 3.788 -4.096 1.00 0.00 O ATOM 302 CB ARG A 21 -15.580 4.196 -5.252 1.00 0.00 C ATOM 303 CG ARG A 21 -14.663 4.865 -6.277 1.00 0.00 C ATOM 304 CD ARG A 21 -15.015 6.351 -6.385 1.00 0.00 C ATOM 305 NE ARG A 21 -14.109 6.884 -7.441 1.00 0.00 N ATOM 306 CZ ARG A 21 -14.262 6.509 -8.681 1.00 0.00 C ATOM 307 NH1 ARG A 21 -15.229 7.009 -9.400 1.00 0.00 N ATOM 308 NH2 ARG A 21 -13.446 5.634 -9.203 1.00 0.00 N ATOM 0 H ARG A 21 -16.691 2.996 -3.516 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.340 2.416 -5.015 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -16.391 3.674 -5.760 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -16.038 4.950 -4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.621 4.748 -5.979 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.773 4.383 -7.248 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -16.062 6.490 -6.655 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -14.860 6.864 -5.436 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.369 7.542 -7.194 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -15.866 7.694 -8.993 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.348 6.715 -10.370 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.689 5.244 -8.641 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.565 5.340 -10.173 1.00 0.00 H new ATOM 322 N ILE A 22 -13.895 4.689 -2.692 1.00 0.00 N ATOM 323 CA ILE A 22 -12.806 5.408 -1.973 1.00 0.00 C ATOM 324 C ILE A 22 -11.877 4.399 -1.291 1.00 0.00 C ATOM 325 O ILE A 22 -10.693 4.358 -1.554 1.00 0.00 O ATOM 326 CB ILE A 22 -13.519 6.276 -0.935 1.00 0.00 C ATOM 327 CG1 ILE A 22 -14.132 7.496 -1.631 1.00 0.00 C ATOM 328 CG2 ILE A 22 -12.514 6.739 0.123 1.00 0.00 C ATOM 329 CD1 ILE A 22 -14.563 8.524 -0.583 1.00 0.00 C ATOM 0 H ILE A 22 -14.834 4.844 -2.325 1.00 0.00 H new ATOM 0 HA ILE A 22 -12.189 6.007 -2.643 1.00 0.00 H new ATOM 0 HB ILE A 22 -14.307 5.697 -0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -13.407 7.940 -2.313 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -14.990 7.192 -2.231 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -13.023 7.358 0.862 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -12.078 5.870 0.615 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.725 7.320 -0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -14.998 9.390 -1.081 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -15.303 8.078 0.082 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -13.695 8.837 -0.002 1.00 0.00 H new ATOM 341 N ASN A 23 -12.405 3.581 -0.421 1.00 0.00 N ATOM 342 CA ASN A 23 -11.545 2.576 0.267 1.00 0.00 C ATOM 343 C ASN A 23 -10.602 1.921 -0.746 1.00 0.00 C ATOM 344 O ASN A 23 -9.473 1.591 -0.438 1.00 0.00 O ATOM 345 CB ASN A 23 -12.519 1.545 0.840 1.00 0.00 C ATOM 346 CG ASN A 23 -12.915 1.952 2.260 1.00 0.00 C ATOM 347 OD1 ASN A 23 -12.856 3.114 2.611 1.00 0.00 O ATOM 348 ND2 ASN A 23 -13.319 1.037 3.099 1.00 0.00 N ATOM 0 H ASN A 23 -13.390 3.565 -0.158 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.924 3.020 1.045 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -13.405 1.477 0.209 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -12.057 0.558 0.849 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -13.585 1.298 4.049 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.369 0.062 2.805 1.00 0.00 H new ATOM 355 N TRP A 24 -11.058 1.737 -1.955 1.00 0.00 N ATOM 356 CA TRP A 24 -10.192 1.111 -2.993 1.00 0.00 C ATOM 357 C TRP A 24 -9.107 2.096 -3.432 1.00 0.00 C ATOM 358 O TRP A 24 -7.966 1.729 -3.632 1.00 0.00 O ATOM 359 CB TRP A 24 -11.133 0.793 -4.155 1.00 0.00 C ATOM 360 CG TRP A 24 -11.259 -0.690 -4.304 1.00 0.00 C ATOM 361 CD1 TRP A 24 -11.483 -1.340 -5.471 1.00 0.00 C ATOM 362 CD2 TRP A 24 -11.172 -1.717 -3.274 1.00 0.00 C ATOM 363 NE1 TRP A 24 -11.539 -2.699 -5.221 1.00 0.00 N ATOM 364 CE2 TRP A 24 -11.353 -2.982 -3.882 1.00 0.00 C ATOM 365 CE3 TRP A 24 -10.956 -1.675 -1.885 1.00 0.00 C ATOM 366 CZ2 TRP A 24 -11.321 -4.162 -3.139 1.00 0.00 C ATOM 367 CZ3 TRP A 24 -10.923 -2.861 -1.134 1.00 0.00 C ATOM 368 CH2 TRP A 24 -11.105 -4.102 -1.760 1.00 0.00 C ATOM 0 H TRP A 24 -11.994 1.994 -2.269 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.684 0.219 -2.628 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -12.113 1.236 -3.975 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.750 1.231 -5.077 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -11.599 -0.873 -6.438 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -11.698 -3.406 -5.938 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.815 -0.724 -1.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -11.462 -5.115 -3.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -10.756 -2.817 -0.068 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -11.078 -5.011 -1.177 1.00 0.00 H new ATOM 379 N LYS A 25 -9.452 3.347 -3.582 1.00 0.00 N ATOM 380 CA LYS A 25 -8.434 4.351 -4.005 1.00 0.00 C ATOM 381 C LYS A 25 -7.362 4.495 -2.919 1.00 0.00 C ATOM 382 O LYS A 25 -6.256 4.926 -3.176 1.00 0.00 O ATOM 383 CB LYS A 25 -9.215 5.659 -4.198 1.00 0.00 C ATOM 384 CG LYS A 25 -9.437 6.355 -2.851 1.00 0.00 C ATOM 385 CD LYS A 25 -8.569 7.613 -2.778 1.00 0.00 C ATOM 386 CE LYS A 25 -9.459 8.833 -2.529 1.00 0.00 C ATOM 387 NZ LYS A 25 -8.677 9.695 -1.600 1.00 0.00 N ATOM 0 H LYS A 25 -10.391 3.716 -3.431 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.915 4.064 -4.919 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.668 6.320 -4.870 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.176 5.450 -4.669 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.488 6.618 -2.734 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.185 5.679 -2.034 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.835 7.516 -1.978 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.013 7.739 -3.707 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.682 9.356 -3.459 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.413 8.543 -2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.222 10.553 -1.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.485 9.173 -0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.777 9.961 -2.048 1.00 0.00 H new ATOM 401 N LYS A 26 -7.684 4.128 -1.708 1.00 0.00 N ATOM 402 CA LYS A 26 -6.687 4.234 -0.606 1.00 0.00 C ATOM 403 C LYS A 26 -5.773 3.007 -0.614 1.00 0.00 C ATOM 404 O LYS A 26 -4.586 3.107 -0.854 1.00 0.00 O ATOM 405 CB LYS A 26 -7.517 4.278 0.677 1.00 0.00 C ATOM 406 CG LYS A 26 -6.595 4.525 1.873 1.00 0.00 C ATOM 407 CD LYS A 26 -7.334 5.357 2.924 1.00 0.00 C ATOM 408 CE LYS A 26 -6.317 6.040 3.842 1.00 0.00 C ATOM 409 NZ LYS A 26 -5.810 4.955 4.728 1.00 0.00 N ATOM 0 H LYS A 26 -8.595 3.759 -1.435 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.048 5.112 -0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.265 5.068 0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.055 3.339 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.277 3.575 2.303 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.694 5.046 1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.960 6.105 2.437 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.996 4.719 3.509 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.508 6.492 3.268 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.781 6.838 4.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.955 5.222 5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.325 4.074 4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.795 4.810 4.553 1.00 0.00 H new ATOM 423 N TRP A 27 -6.317 1.849 -0.357 1.00 0.00 N ATOM 424 CA TRP A 27 -5.479 0.620 -0.355 1.00 0.00 C ATOM 425 C TRP A 27 -4.561 0.613 -1.580 1.00 0.00 C ATOM 426 O TRP A 27 -3.414 0.216 -1.507 1.00 0.00 O ATOM 427 CB TRP A 27 -6.474 -0.539 -0.422 1.00 0.00 C ATOM 428 CG TRP A 27 -5.934 -1.704 0.344 1.00 0.00 C ATOM 429 CD1 TRP A 27 -6.329 -2.067 1.586 1.00 0.00 C ATOM 430 CD2 TRP A 27 -4.910 -2.661 -0.056 1.00 0.00 C ATOM 431 NE1 TRP A 27 -5.614 -3.186 1.973 1.00 0.00 N ATOM 432 CE2 TRP A 27 -4.726 -3.590 0.995 1.00 0.00 C ATOM 433 CE3 TRP A 27 -4.131 -2.811 -1.217 1.00 0.00 C ATOM 434 CZ2 TRP A 27 -3.803 -4.631 0.898 1.00 0.00 C ATOM 435 CZ3 TRP A 27 -3.200 -3.858 -1.319 1.00 0.00 C ATOM 436 CH2 TRP A 27 -3.037 -4.766 -0.263 1.00 0.00 C ATOM 0 H TRP A 27 -7.305 1.702 -0.149 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.839 0.554 0.525 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -7.435 -0.232 -0.009 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.649 -0.822 -1.460 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -7.080 -1.565 2.178 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -5.728 -3.656 2.871 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -4.249 -2.117 -2.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -3.681 -5.328 1.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -2.607 -3.964 -2.215 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -2.320 -5.569 -0.347 1.00 0.00 H new ATOM 447 N TRP A 28 -5.057 1.052 -2.704 1.00 0.00 N ATOM 448 CA TRP A 28 -4.215 1.074 -3.934 1.00 0.00 C ATOM 449 C TRP A 28 -3.184 2.202 -3.847 1.00 0.00 C ATOM 450 O TRP A 28 -2.015 2.009 -4.116 1.00 0.00 O ATOM 451 CB TRP A 28 -5.193 1.329 -5.081 1.00 0.00 C ATOM 452 CG TRP A 28 -4.950 0.339 -6.174 1.00 0.00 C ATOM 453 CD1 TRP A 28 -4.485 0.642 -7.407 1.00 0.00 C ATOM 454 CD2 TRP A 28 -5.148 -1.105 -6.155 1.00 0.00 C ATOM 455 NE1 TRP A 28 -4.385 -0.522 -8.147 1.00 0.00 N ATOM 456 CE2 TRP A 28 -4.783 -1.626 -7.419 1.00 0.00 C ATOM 457 CE3 TRP A 28 -5.606 -2.003 -5.174 1.00 0.00 C ATOM 458 CZ2 TRP A 28 -4.869 -2.990 -7.700 1.00 0.00 C ATOM 459 CZ3 TRP A 28 -5.693 -3.377 -5.454 1.00 0.00 C ATOM 460 CH2 TRP A 28 -5.325 -3.869 -6.714 1.00 0.00 C ATOM 0 H TRP A 28 -6.009 1.397 -2.824 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.661 0.146 -4.071 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -6.219 1.246 -4.723 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.068 2.343 -5.460 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.233 1.632 -7.757 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.057 -0.560 -9.112 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.892 -1.634 -4.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.585 -3.364 -8.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.046 -4.058 -4.694 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.394 -4.926 -6.923 1.00 0.00 H new ATOM 471 N GLN A 29 -3.606 3.379 -3.471 1.00 0.00 N ATOM 472 CA GLN A 29 -2.646 4.515 -3.367 1.00 0.00 C ATOM 473 C GLN A 29 -1.413 4.087 -2.567 1.00 0.00 C ATOM 474 O GLN A 29 -0.292 4.212 -3.020 1.00 0.00 O ATOM 475 CB GLN A 29 -3.409 5.616 -2.629 1.00 0.00 C ATOM 476 CG GLN A 29 -3.950 6.628 -3.641 1.00 0.00 C ATOM 477 CD GLN A 29 -3.552 8.041 -3.213 1.00 0.00 C ATOM 478 OE1 GLN A 29 -4.001 8.530 -2.195 1.00 0.00 O ATOM 479 NE2 GLN A 29 -2.721 8.724 -3.952 1.00 0.00 N ATOM 0 H GLN A 29 -4.572 3.603 -3.232 1.00 0.00 H new ATOM 0 HA GLN A 29 -2.294 4.850 -4.343 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.230 5.184 -2.057 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.751 6.114 -1.917 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.555 6.412 -4.634 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.035 6.548 -3.706 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.344 8.315 -4.807 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.449 9.667 -3.675 1.00 0.00 H new ATOM 488 N VAL A 30 -1.612 3.578 -1.381 1.00 0.00 N ATOM 489 CA VAL A 30 -0.452 3.138 -0.555 1.00 0.00 C ATOM 490 C VAL A 30 0.170 1.875 -1.156 1.00 0.00 C ATOM 491 O VAL A 30 1.347 1.615 -1.000 1.00 0.00 O ATOM 492 CB VAL A 30 -1.037 2.844 0.826 1.00 0.00 C ATOM 493 CG1 VAL A 30 0.092 2.494 1.796 1.00 0.00 C ATOM 494 CG2 VAL A 30 -1.782 4.080 1.337 1.00 0.00 C ATOM 0 H VAL A 30 -2.527 3.448 -0.949 1.00 0.00 H new ATOM 0 HA VAL A 30 0.335 3.891 -0.510 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.728 2.004 0.756 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.326 2.285 2.781 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.624 1.615 1.433 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.784 3.333 1.867 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.200 3.872 2.322 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.090 4.919 1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.588 4.330 0.647 1.00 0.00 H new ATOM 504 N PHE A 31 -0.613 1.089 -1.842 1.00 0.00 N ATOM 505 CA PHE A 31 -0.072 -0.157 -2.457 1.00 0.00 C ATOM 506 C PHE A 31 0.946 0.191 -3.547 1.00 0.00 C ATOM 507 O PHE A 31 2.003 -0.402 -3.636 1.00 0.00 O ATOM 508 CB PHE A 31 -1.292 -0.854 -3.072 1.00 0.00 C ATOM 509 CG PHE A 31 -0.839 -2.066 -3.850 1.00 0.00 C ATOM 510 CD1 PHE A 31 0.217 -2.850 -3.372 1.00 0.00 C ATOM 511 CD2 PHE A 31 -1.472 -2.403 -5.053 1.00 0.00 C ATOM 512 CE1 PHE A 31 0.640 -3.972 -4.096 1.00 0.00 C ATOM 513 CE2 PHE A 31 -1.049 -3.524 -5.777 1.00 0.00 C ATOM 514 CZ PHE A 31 0.008 -4.308 -5.298 1.00 0.00 C ATOM 0 H PHE A 31 -1.606 1.256 -2.004 1.00 0.00 H new ATOM 0 HA PHE A 31 0.440 -0.788 -1.731 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.988 -1.151 -2.288 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.825 -0.166 -3.728 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.706 -2.590 -2.445 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.287 -1.798 -5.422 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.454 -4.578 -3.726 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.538 -3.784 -6.704 1.00 0.00 H new ATOM 0 HZ PHE A 31 0.335 -5.172 -5.857 1.00 0.00 H new ATOM 524 N TYR A 32 0.632 1.143 -4.382 1.00 0.00 N ATOM 525 CA TYR A 32 1.578 1.524 -5.470 1.00 0.00 C ATOM 526 C TYR A 32 2.738 2.353 -4.910 1.00 0.00 C ATOM 527 O TYR A 32 3.849 2.287 -5.396 1.00 0.00 O ATOM 528 CB TYR A 32 0.745 2.358 -6.443 1.00 0.00 C ATOM 529 CG TYR A 32 1.278 2.180 -7.844 1.00 0.00 C ATOM 530 CD1 TYR A 32 0.948 1.034 -8.578 1.00 0.00 C ATOM 531 CD2 TYR A 32 2.102 3.160 -8.410 1.00 0.00 C ATOM 532 CE1 TYR A 32 1.442 0.869 -9.878 1.00 0.00 C ATOM 533 CE2 TYR A 32 2.596 2.995 -9.709 1.00 0.00 C ATOM 534 CZ TYR A 32 2.266 1.850 -10.443 1.00 0.00 C ATOM 535 OH TYR A 32 2.753 1.687 -11.724 1.00 0.00 O ATOM 0 H TYR A 32 -0.239 1.674 -4.358 1.00 0.00 H new ATOM 0 HA TYR A 32 2.021 0.652 -5.951 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.300 2.052 -6.399 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.781 3.410 -6.160 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.313 0.278 -8.142 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.357 4.044 -7.844 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.187 -0.015 -10.445 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.232 3.751 -10.145 1.00 0.00 H new ATOM 0 HH TYR A 32 3.307 2.459 -11.964 1.00 0.00 H new ATOM 545 N THR A 33 2.490 3.136 -3.896 1.00 0.00 N ATOM 546 CA THR A 33 3.584 3.969 -3.318 1.00 0.00 C ATOM 547 C THR A 33 4.527 3.106 -2.475 1.00 0.00 C ATOM 548 O THR A 33 5.733 3.204 -2.583 1.00 0.00 O ATOM 549 CB THR A 33 2.877 5.007 -2.444 1.00 0.00 C ATOM 550 OG1 THR A 33 1.691 5.442 -3.096 1.00 0.00 O ATOM 551 CG2 THR A 33 3.804 6.201 -2.216 1.00 0.00 C ATOM 0 H THR A 33 1.581 3.235 -3.444 1.00 0.00 H new ATOM 0 HA THR A 33 4.194 4.436 -4.091 1.00 0.00 H new ATOM 0 HB THR A 33 2.621 4.561 -1.483 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.911 5.038 -2.661 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.299 6.940 -1.593 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.713 5.866 -1.717 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.061 6.650 -3.175 1.00 0.00 H new ATOM 559 N VAL A 34 3.992 2.260 -1.639 1.00 0.00 N ATOM 560 CA VAL A 34 4.866 1.397 -0.797 1.00 0.00 C ATOM 561 C VAL A 34 5.607 0.387 -1.675 1.00 0.00 C ATOM 562 O VAL A 34 6.807 0.222 -1.573 1.00 0.00 O ATOM 563 CB VAL A 34 3.914 0.681 0.161 1.00 0.00 C ATOM 564 CG1 VAL A 34 4.679 -0.397 0.930 1.00 0.00 C ATOM 565 CG2 VAL A 34 3.329 1.693 1.149 1.00 0.00 C ATOM 0 H VAL A 34 2.990 2.129 -1.503 1.00 0.00 H new ATOM 0 HA VAL A 34 5.623 1.970 -0.262 1.00 0.00 H new ATOM 0 HB VAL A 34 3.107 0.218 -0.407 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.000 -0.908 1.613 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.097 -1.118 0.227 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.486 0.065 1.498 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.650 1.183 1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.136 2.155 1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.784 2.462 0.602 1.00 0.00 H new ATOM 575 N VAL A 35 4.902 -0.287 -2.542 1.00 0.00 N ATOM 576 CA VAL A 35 5.569 -1.282 -3.428 1.00 0.00 C ATOM 577 C VAL A 35 6.547 -0.574 -4.367 1.00 0.00 C ATOM 578 O VAL A 35 7.576 -1.113 -4.726 1.00 0.00 O ATOM 579 CB VAL A 35 4.433 -1.936 -4.214 1.00 0.00 C ATOM 580 CG1 VAL A 35 5.002 -2.671 -5.429 1.00 0.00 C ATOM 581 CG2 VAL A 35 3.707 -2.937 -3.314 1.00 0.00 C ATOM 0 H VAL A 35 3.895 -0.192 -2.675 1.00 0.00 H new ATOM 0 HA VAL A 35 6.147 -2.018 -2.869 1.00 0.00 H new ATOM 0 HB VAL A 35 3.737 -1.167 -4.549 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.189 -3.136 -5.987 1.00 0.00 H new ATOM 0 HG12 VAL A 35 5.524 -1.962 -6.072 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.699 -3.440 -5.096 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.896 -3.406 -3.871 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.408 -3.702 -2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.299 -2.417 -2.447 1.00 0.00 H new ATOM 591 N ASP A 36 6.243 0.633 -4.762 1.00 0.00 N ATOM 592 CA ASP A 36 7.172 1.368 -5.669 1.00 0.00 C ATOM 593 C ASP A 36 8.485 1.650 -4.937 1.00 0.00 C ATOM 594 O ASP A 36 9.559 1.497 -5.485 1.00 0.00 O ATOM 595 CB ASP A 36 6.458 2.677 -6.018 1.00 0.00 C ATOM 596 CG ASP A 36 5.598 2.471 -7.266 1.00 0.00 C ATOM 597 OD1 ASP A 36 5.187 1.347 -7.500 1.00 0.00 O ATOM 598 OD2 ASP A 36 5.366 3.442 -7.967 1.00 0.00 O ATOM 0 H ASP A 36 5.398 1.139 -4.498 1.00 0.00 H new ATOM 0 HA ASP A 36 7.413 0.797 -6.566 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.835 2.998 -5.183 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.189 3.467 -6.193 1.00 0.00 H new ATOM 603 N TYR A 37 8.408 2.049 -3.697 1.00 0.00 N ATOM 604 CA TYR A 37 9.652 2.328 -2.928 1.00 0.00 C ATOM 605 C TYR A 37 10.481 1.048 -2.813 1.00 0.00 C ATOM 606 O TYR A 37 11.670 1.040 -3.066 1.00 0.00 O ATOM 607 CB TYR A 37 9.171 2.790 -1.550 1.00 0.00 C ATOM 608 CG TYR A 37 10.305 2.696 -0.556 1.00 0.00 C ATOM 609 CD1 TYR A 37 11.527 3.325 -0.824 1.00 0.00 C ATOM 610 CD2 TYR A 37 10.134 1.978 0.634 1.00 0.00 C ATOM 611 CE1 TYR A 37 12.577 3.237 0.098 1.00 0.00 C ATOM 612 CE2 TYR A 37 11.184 1.890 1.555 1.00 0.00 C ATOM 613 CZ TYR A 37 12.406 2.519 1.287 1.00 0.00 C ATOM 614 OH TYR A 37 13.441 2.432 2.196 1.00 0.00 O ATOM 0 H TYR A 37 7.538 2.194 -3.184 1.00 0.00 H new ATOM 0 HA TYR A 37 10.283 3.078 -3.404 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.808 3.816 -1.606 1.00 0.00 H new ATOM 0 HB3 TYR A 37 8.334 2.174 -1.221 1.00 0.00 H new ATOM 0 HD1 TYR A 37 11.660 3.878 -1.742 1.00 0.00 H new ATOM 0 HD2 TYR A 37 9.192 1.492 0.841 1.00 0.00 H new ATOM 0 HE1 TYR A 37 13.519 3.723 -0.108 1.00 0.00 H new ATOM 0 HE2 TYR A 37 11.052 1.337 2.473 1.00 0.00 H new ATOM 0 HH TYR A 37 13.155 1.899 2.967 1.00 0.00 H new ATOM 624 N VAL A 38 9.860 -0.038 -2.439 1.00 0.00 N ATOM 625 CA VAL A 38 10.611 -1.319 -2.316 1.00 0.00 C ATOM 626 C VAL A 38 11.242 -1.683 -3.662 1.00 0.00 C ATOM 627 O VAL A 38 12.361 -2.151 -3.728 1.00 0.00 O ATOM 628 CB VAL A 38 9.564 -2.358 -1.915 1.00 0.00 C ATOM 629 CG1 VAL A 38 10.190 -3.753 -1.944 1.00 0.00 C ATOM 630 CG2 VAL A 38 9.063 -2.054 -0.501 1.00 0.00 C ATOM 0 H VAL A 38 8.867 -0.093 -2.214 1.00 0.00 H new ATOM 0 HA VAL A 38 11.420 -1.259 -1.588 1.00 0.00 H new ATOM 0 HB VAL A 38 8.729 -2.321 -2.615 1.00 0.00 H new ATOM 0 HG11 VAL A 38 9.443 -4.493 -1.658 1.00 0.00 H new ATOM 0 HG12 VAL A 38 10.549 -3.970 -2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 38 11.025 -3.792 -1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 38 8.316 -2.794 -0.213 1.00 0.00 H new ATOM 0 HG22 VAL A 38 9.899 -2.092 0.197 1.00 0.00 H new ATOM 0 HG23 VAL A 38 8.616 -1.060 -0.479 1.00 0.00 H new ATOM 640 N ASN A 39 10.534 -1.466 -4.738 1.00 0.00 N ATOM 641 CA ASN A 39 11.098 -1.794 -6.077 1.00 0.00 C ATOM 642 C ASN A 39 12.375 -0.987 -6.313 1.00 0.00 C ATOM 643 O ASN A 39 13.345 -1.480 -6.853 1.00 0.00 O ATOM 644 CB ASN A 39 10.013 -1.390 -7.076 1.00 0.00 C ATOM 645 CG ASN A 39 10.169 -2.209 -8.359 1.00 0.00 C ATOM 646 OD1 ASN A 39 9.766 -3.354 -8.414 1.00 0.00 O ATOM 647 ND2 ASN A 39 10.740 -1.667 -9.399 1.00 0.00 N ATOM 0 H ASN A 39 9.591 -1.076 -4.747 1.00 0.00 H new ATOM 0 HA ASN A 39 11.361 -2.847 -6.172 1.00 0.00 H new ATOM 0 HB2 ASN A 39 9.026 -1.556 -6.644 1.00 0.00 H new ATOM 0 HB3 ASN A 39 10.088 -0.326 -7.300 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.848 -2.204 -10.259 1.00 0.00 H new ATOM 0 HD22 ASN A 39 11.078 -0.706 -9.352 1.00 0.00 H new ATOM 654 N GLN A 40 12.380 0.250 -5.904 1.00 0.00 N ATOM 655 CA GLN A 40 13.592 1.095 -6.094 1.00 0.00 C ATOM 656 C GLN A 40 14.752 0.534 -5.269 1.00 0.00 C ATOM 657 O GLN A 40 15.885 0.501 -5.711 1.00 0.00 O ATOM 658 CB GLN A 40 13.193 2.481 -5.588 1.00 0.00 C ATOM 659 CG GLN A 40 14.408 3.410 -5.629 1.00 0.00 C ATOM 660 CD GLN A 40 14.350 4.379 -4.447 1.00 0.00 C ATOM 661 OE1 GLN A 40 15.322 4.551 -3.739 1.00 0.00 O ATOM 662 NE2 GLN A 40 13.242 5.024 -4.201 1.00 0.00 N ATOM 0 H GLN A 40 11.596 0.714 -5.445 1.00 0.00 H new ATOM 0 HA GLN A 40 13.921 1.123 -7.133 1.00 0.00 H new ATOM 0 HB2 GLN A 40 12.391 2.887 -6.204 1.00 0.00 H new ATOM 0 HB3 GLN A 40 12.810 2.411 -4.570 1.00 0.00 H new ATOM 0 HG2 GLN A 40 15.327 2.826 -5.589 1.00 0.00 H new ATOM 0 HG3 GLN A 40 14.423 3.965 -6.567 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.425 4.880 -4.795 1.00 0.00 H new ATOM 0 HE22 GLN A 40 13.193 5.672 -3.415 1.00 0.00 H new ATOM 671 N ILE A 41 14.478 0.081 -4.075 1.00 0.00 N ATOM 672 CA ILE A 41 15.567 -0.485 -3.232 1.00 0.00 C ATOM 673 C ILE A 41 16.214 -1.655 -3.966 1.00 0.00 C ATOM 674 O ILE A 41 17.399 -1.657 -4.227 1.00 0.00 O ATOM 675 CB ILE A 41 14.880 -0.964 -1.952 1.00 0.00 C ATOM 676 CG1 ILE A 41 14.160 0.210 -1.281 1.00 0.00 C ATOM 677 CG2 ILE A 41 15.928 -1.531 -0.993 1.00 0.00 C ATOM 678 CD1 ILE A 41 15.088 1.425 -1.235 1.00 0.00 C ATOM 0 H ILE A 41 13.551 0.079 -3.650 1.00 0.00 H new ATOM 0 HA ILE A 41 16.351 0.240 -3.014 1.00 0.00 H new ATOM 0 HB ILE A 41 14.154 -1.738 -2.201 1.00 0.00 H new ATOM 0 HG12 ILE A 41 13.252 0.455 -1.831 1.00 0.00 H new ATOM 0 HG13 ILE A 41 13.856 -0.066 -0.271 1.00 0.00 H new ATOM 0 HG21 ILE A 41 15.439 -1.873 -0.081 1.00 0.00 H new ATOM 0 HG22 ILE A 41 16.439 -2.369 -1.467 1.00 0.00 H new ATOM 0 HG23 ILE A 41 16.654 -0.756 -0.747 1.00 0.00 H new ATOM 0 HD11 ILE A 41 14.573 2.258 -0.757 1.00 0.00 H new ATOM 0 HD12 ILE A 41 15.984 1.177 -0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 41 15.370 1.706 -2.250 1.00 0.00 H new ATOM 690 N ILE A 42 15.438 -2.643 -4.316 1.00 0.00 N ATOM 691 CA ILE A 42 16.007 -3.808 -5.053 1.00 0.00 C ATOM 692 C ILE A 42 16.894 -3.300 -6.185 1.00 0.00 C ATOM 693 O ILE A 42 18.075 -3.577 -6.239 1.00 0.00 O ATOM 694 CB ILE A 42 14.795 -4.552 -5.621 1.00 0.00 C ATOM 695 CG1 ILE A 42 14.113 -5.346 -4.503 1.00 0.00 C ATOM 696 CG2 ILE A 42 15.256 -5.511 -6.722 1.00 0.00 C ATOM 697 CD1 ILE A 42 13.142 -6.367 -5.105 1.00 0.00 C ATOM 0 H ILE A 42 14.437 -2.695 -4.125 1.00 0.00 H new ATOM 0 HA ILE A 42 16.614 -4.453 -4.418 1.00 0.00 H new ATOM 0 HB ILE A 42 14.089 -3.833 -6.037 1.00 0.00 H new ATOM 0 HG12 ILE A 42 14.863 -5.857 -3.899 1.00 0.00 H new ATOM 0 HG13 ILE A 42 13.576 -4.668 -3.839 1.00 0.00 H new ATOM 0 HG21 ILE A 42 14.394 -6.041 -7.127 1.00 0.00 H new ATOM 0 HG22 ILE A 42 15.741 -4.945 -7.518 1.00 0.00 H new ATOM 0 HG23 ILE A 42 15.962 -6.230 -6.306 1.00 0.00 H new ATOM 0 HD11 ILE A 42 12.661 -6.928 -4.304 1.00 0.00 H new ATOM 0 HD12 ILE A 42 12.384 -5.847 -5.690 1.00 0.00 H new ATOM 0 HD13 ILE A 42 13.690 -7.054 -5.750 1.00 0.00 H new ATOM 709 N GLN A 43 16.326 -2.549 -7.086 1.00 0.00 N ATOM 710 CA GLN A 43 17.128 -2.003 -8.219 1.00 0.00 C ATOM 711 C GLN A 43 18.494 -1.540 -7.708 1.00 0.00 C ATOM 712 O GLN A 43 19.509 -1.746 -8.342 1.00 0.00 O ATOM 713 CB GLN A 43 16.318 -0.817 -8.743 1.00 0.00 C ATOM 714 CG GLN A 43 16.641 -0.591 -10.222 1.00 0.00 C ATOM 715 CD GLN A 43 15.377 -0.147 -10.959 1.00 0.00 C ATOM 716 OE1 GLN A 43 14.294 -0.184 -10.409 1.00 0.00 O ATOM 717 NE2 GLN A 43 15.468 0.276 -12.190 1.00 0.00 N ATOM 0 H GLN A 43 15.340 -2.289 -7.088 1.00 0.00 H new ATOM 0 HA GLN A 43 17.310 -2.743 -8.999 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.252 -1.007 -8.618 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.552 0.079 -8.168 1.00 0.00 H new ATOM 0 HG2 GLN A 43 17.419 0.166 -10.324 1.00 0.00 H new ATOM 0 HG3 GLN A 43 17.029 -1.508 -10.665 1.00 0.00 H new ATOM 0 HE21 GLN A 43 16.377 0.307 -12.653 1.00 0.00 H new ATOM 0 HE22 GLN A 43 14.631 0.575 -12.690 1.00 0.00 H new ATOM 726 N LEU A 44 18.526 -0.925 -6.556 1.00 0.00 N ATOM 727 CA LEU A 44 19.826 -0.461 -5.994 1.00 0.00 C ATOM 728 C LEU A 44 20.607 -1.656 -5.438 1.00 0.00 C ATOM 729 O LEU A 44 21.819 -1.711 -5.513 1.00 0.00 O ATOM 730 CB LEU A 44 19.449 0.501 -4.867 1.00 0.00 C ATOM 731 CG LEU A 44 19.656 1.943 -5.331 1.00 0.00 C ATOM 732 CD1 LEU A 44 19.436 2.895 -4.155 1.00 0.00 C ATOM 733 CD2 LEU A 44 21.083 2.109 -5.859 1.00 0.00 C ATOM 0 H LEU A 44 17.708 -0.724 -5.981 1.00 0.00 H new ATOM 0 HA LEU A 44 20.457 0.018 -6.743 1.00 0.00 H new ATOM 0 HB2 LEU A 44 18.410 0.348 -4.577 1.00 0.00 H new ATOM 0 HB3 LEU A 44 20.059 0.301 -3.986 1.00 0.00 H new ATOM 0 HG LEU A 44 18.945 2.174 -6.124 1.00 0.00 H new ATOM 0 HD11 LEU A 44 19.584 3.923 -4.486 1.00 0.00 H new ATOM 0 HD12 LEU A 44 18.420 2.778 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 44 20.147 2.664 -3.362 1.00 0.00 H new ATOM 0 HD21 LEU A 44 21.231 3.137 -6.190 1.00 0.00 H new ATOM 0 HD22 LEU A 44 21.794 1.877 -5.066 1.00 0.00 H new ATOM 0 HD23 LEU A 44 21.242 1.431 -6.698 1.00 0.00 H new ATOM 745 N MET A 45 19.916 -2.612 -4.881 1.00 0.00 N ATOM 746 CA MET A 45 20.603 -3.810 -4.316 1.00 0.00 C ATOM 747 C MET A 45 21.621 -4.358 -5.320 1.00 0.00 C ATOM 748 O MET A 45 22.748 -4.652 -4.976 1.00 0.00 O ATOM 749 CB MET A 45 19.484 -4.826 -4.077 1.00 0.00 C ATOM 750 CG MET A 45 18.521 -4.288 -3.016 1.00 0.00 C ATOM 751 SD MET A 45 17.499 -5.643 -2.387 1.00 0.00 S ATOM 752 CE MET A 45 18.367 -5.870 -0.815 1.00 0.00 C ATOM 0 H MET A 45 18.900 -2.616 -4.792 1.00 0.00 H new ATOM 0 HA MET A 45 21.151 -3.582 -3.402 1.00 0.00 H new ATOM 0 HB2 MET A 45 18.948 -5.017 -5.006 1.00 0.00 H new ATOM 0 HB3 MET A 45 19.906 -5.777 -3.751 1.00 0.00 H new ATOM 0 HG2 MET A 45 19.081 -3.831 -2.200 1.00 0.00 H new ATOM 0 HG3 MET A 45 17.889 -3.510 -3.444 1.00 0.00 H new ATOM 0 HE1 MET A 45 17.895 -6.675 -0.251 1.00 0.00 H new ATOM 0 HE2 MET A 45 19.409 -6.125 -1.008 1.00 0.00 H new ATOM 0 HE3 MET A 45 18.321 -4.947 -0.237 1.00 0.00 H new ATOM 762 N SER A 46 21.231 -4.498 -6.557 1.00 0.00 N ATOM 763 CA SER A 46 22.176 -5.028 -7.582 1.00 0.00 C ATOM 764 C SER A 46 23.560 -4.396 -7.403 1.00 0.00 C ATOM 765 O SER A 46 24.572 -5.008 -7.682 1.00 0.00 O ATOM 766 CB SER A 46 21.571 -4.628 -8.928 1.00 0.00 C ATOM 767 OG SER A 46 22.594 -4.107 -9.768 1.00 0.00 O ATOM 0 H SER A 46 20.299 -4.269 -6.903 1.00 0.00 H new ATOM 0 HA SER A 46 22.308 -6.107 -7.502 1.00 0.00 H new ATOM 0 HB2 SER A 46 21.102 -5.492 -9.400 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.790 -3.882 -8.781 1.00 0.00 H new ATOM 0 HG SER A 46 22.209 -3.851 -10.632 1.00 0.00 H new ATOM 854 N SER A 51 28.731 -0.956 0.447 1.00 0.00 N ATOM 855 CA SER A 51 27.613 -1.192 1.406 1.00 0.00 C ATOM 856 C SER A 51 28.016 -2.247 2.440 1.00 0.00 C ATOM 857 O SER A 51 28.088 -1.975 3.622 1.00 0.00 O ATOM 858 CB SER A 51 26.456 -1.699 0.546 1.00 0.00 C ATOM 859 OG SER A 51 26.938 -2.688 -0.354 1.00 0.00 O ATOM 0 HA SER A 51 27.346 -0.292 1.960 1.00 0.00 H new ATOM 0 HB2 SER A 51 25.673 -2.117 1.179 1.00 0.00 H new ATOM 0 HB3 SER A 51 26.010 -0.873 -0.008 1.00 0.00 H new ATOM 0 HG SER A 51 27.896 -2.550 -0.510 1.00 0.00 H new ATOM 865 N LEU A 52 28.280 -3.448 2.004 1.00 0.00 N ATOM 866 CA LEU A 52 28.679 -4.517 2.964 1.00 0.00 C ATOM 867 C LEU A 52 29.821 -4.026 3.857 1.00 0.00 C ATOM 868 O LEU A 52 29.910 -4.377 5.017 1.00 0.00 O ATOM 869 CB LEU A 52 29.143 -5.683 2.090 1.00 0.00 C ATOM 870 CG LEU A 52 27.967 -6.199 1.260 1.00 0.00 C ATOM 871 CD1 LEU A 52 28.459 -7.273 0.288 1.00 0.00 C ATOM 872 CD2 LEU A 52 26.912 -6.800 2.191 1.00 0.00 C ATOM 0 H LEU A 52 28.237 -3.736 1.026 1.00 0.00 H new ATOM 0 HA LEU A 52 27.861 -4.805 3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 52 29.951 -5.360 1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 52 29.540 -6.483 2.714 1.00 0.00 H new ATOM 0 HG LEU A 52 27.530 -5.374 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 52 27.620 -7.640 -0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 52 29.211 -6.846 -0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 52 28.897 -8.099 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 52 26.073 -7.168 1.601 1.00 0.00 H new ATOM 0 HD22 LEU A 52 27.350 -7.625 2.753 1.00 0.00 H new ATOM 0 HD23 LEU A 52 26.560 -6.036 2.884 1.00 0.00 H new ATOM 884 N ASN A 53 30.692 -3.211 3.327 1.00 0.00 N ATOM 885 CA ASN A 53 31.824 -2.697 4.155 1.00 0.00 C ATOM 886 C ASN A 53 31.297 -1.690 5.179 1.00 0.00 C ATOM 887 O ASN A 53 31.883 -1.489 6.224 1.00 0.00 O ATOM 888 CB ASN A 53 32.784 -2.011 3.171 1.00 0.00 C ATOM 889 CG ASN A 53 34.040 -1.561 3.920 1.00 0.00 C ATOM 890 OD1 ASN A 53 33.991 -1.290 5.104 1.00 0.00 O ATOM 891 ND2 ASN A 53 35.171 -1.469 3.276 1.00 0.00 N ATOM 0 H ASN A 53 30.671 -2.880 2.363 1.00 0.00 H new ATOM 0 HA ASN A 53 32.324 -3.494 4.705 1.00 0.00 H new ATOM 0 HB2 ASN A 53 33.052 -2.698 2.368 1.00 0.00 H new ATOM 0 HB3 ASN A 53 32.296 -1.153 2.707 1.00 0.00 H new ATOM 0 HD21 ASN A 53 36.014 -1.170 3.766 1.00 0.00 H new ATOM 0 HD22 ASN A 53 35.212 -1.696 2.283 1.00 0.00 H new ATOM 898 N SER A 54 30.190 -1.063 4.891 1.00 0.00 N ATOM 899 CA SER A 54 29.622 -0.079 5.854 1.00 0.00 C ATOM 900 C SER A 54 28.980 -0.819 7.029 1.00 0.00 C ATOM 901 O SER A 54 29.148 -0.453 8.175 1.00 0.00 O ATOM 902 CB SER A 54 28.567 0.691 5.061 1.00 0.00 C ATOM 903 OG SER A 54 28.610 2.063 5.431 1.00 0.00 O ATOM 0 H SER A 54 29.655 -1.189 4.032 1.00 0.00 H new ATOM 0 HA SER A 54 30.380 0.587 6.267 1.00 0.00 H new ATOM 0 HB2 SER A 54 28.750 0.585 3.992 1.00 0.00 H new ATOM 0 HB3 SER A 54 27.577 0.280 5.257 1.00 0.00 H new ATOM 0 HG SER A 54 27.936 2.560 4.923 1.00 0.00 H new ATOM 909 N ALA A 55 28.251 -1.865 6.751 1.00 0.00 N ATOM 910 CA ALA A 55 27.603 -2.635 7.850 1.00 0.00 C ATOM 911 C ALA A 55 28.669 -3.326 8.703 1.00 0.00 C ATOM 912 O ALA A 55 28.539 -3.438 9.905 1.00 0.00 O ATOM 913 CB ALA A 55 26.724 -3.669 7.146 1.00 0.00 C ATOM 0 H ALA A 55 28.076 -2.220 5.811 1.00 0.00 H new ATOM 0 HA ALA A 55 27.023 -1.998 8.518 1.00 0.00 H new ATOM 0 HB1 ALA A 55 26.211 -4.278 7.891 1.00 0.00 H new ATOM 0 HB2 ALA A 55 25.988 -3.158 6.525 1.00 0.00 H new ATOM 0 HB3 ALA A 55 27.346 -4.309 6.520 1.00 0.00 H new ATOM 919 N ALA A 56 29.725 -3.789 8.089 1.00 0.00 N ATOM 920 CA ALA A 56 30.799 -4.471 8.868 1.00 0.00 C ATOM 921 C ALA A 56 31.749 -3.435 9.473 1.00 0.00 C ATOM 922 O ALA A 56 32.432 -3.697 10.443 1.00 0.00 O ATOM 923 CB ALA A 56 31.533 -5.344 7.850 1.00 0.00 C ATOM 0 H ALA A 56 29.890 -3.725 7.085 1.00 0.00 H new ATOM 0 HA ALA A 56 30.401 -5.059 9.695 1.00 0.00 H new ATOM 0 HB1 ALA A 56 32.341 -5.881 8.347 1.00 0.00 H new ATOM 0 HB2 ALA A 56 30.836 -6.060 7.415 1.00 0.00 H new ATOM 0 HB3 ALA A 56 31.946 -4.715 7.062 1.00 0.00 H new ATOM 929 N PHE A 57 31.801 -2.260 8.909 1.00 0.00 N ATOM 930 CA PHE A 57 32.709 -1.212 9.456 1.00 0.00 C ATOM 931 C PHE A 57 31.940 -0.270 10.388 1.00 0.00 C ATOM 932 O PHE A 57 32.509 0.618 10.992 1.00 0.00 O ATOM 933 CB PHE A 57 33.219 -0.454 8.230 1.00 0.00 C ATOM 934 CG PHE A 57 34.367 0.440 8.633 1.00 0.00 C ATOM 935 CD1 PHE A 57 35.658 -0.088 8.751 1.00 0.00 C ATOM 936 CD2 PHE A 57 34.141 1.798 8.888 1.00 0.00 C ATOM 937 CE1 PHE A 57 36.723 0.741 9.125 1.00 0.00 C ATOM 938 CE2 PHE A 57 35.205 2.627 9.262 1.00 0.00 C ATOM 939 CZ PHE A 57 36.496 2.099 9.380 1.00 0.00 C ATOM 0 H PHE A 57 31.255 -1.980 8.094 1.00 0.00 H new ATOM 0 HA PHE A 57 33.523 -1.639 10.043 1.00 0.00 H new ATOM 0 HB2 PHE A 57 33.544 -1.157 7.463 1.00 0.00 H new ATOM 0 HB3 PHE A 57 32.415 0.141 7.797 1.00 0.00 H new ATOM 0 HD1 PHE A 57 35.833 -1.135 8.554 1.00 0.00 H new ATOM 0 HD2 PHE A 57 33.145 2.206 8.796 1.00 0.00 H new ATOM 0 HE1 PHE A 57 37.719 0.333 9.217 1.00 0.00 H new ATOM 0 HE2 PHE A 57 35.030 3.674 9.460 1.00 0.00 H new ATOM 0 HZ PHE A 57 37.317 2.739 9.668 1.00 0.00 H new ATOM 949 N TYR A 58 30.652 -0.449 10.508 1.00 0.00 N ATOM 950 CA TYR A 58 29.857 0.446 11.398 1.00 0.00 C ATOM 951 C TYR A 58 29.241 -0.350 12.554 1.00 0.00 C ATOM 952 O TYR A 58 29.013 0.176 13.626 1.00 0.00 O ATOM 953 CB TYR A 58 28.761 1.021 10.501 1.00 0.00 C ATOM 954 CG TYR A 58 28.173 2.251 11.150 1.00 0.00 C ATOM 955 CD1 TYR A 58 27.277 2.119 12.218 1.00 0.00 C ATOM 956 CD2 TYR A 58 28.524 3.524 10.684 1.00 0.00 C ATOM 957 CE1 TYR A 58 26.732 3.260 12.819 1.00 0.00 C ATOM 958 CE2 TYR A 58 27.978 4.664 11.285 1.00 0.00 C ATOM 959 CZ TYR A 58 27.082 4.532 12.353 1.00 0.00 C ATOM 960 OH TYR A 58 26.545 5.657 12.946 1.00 0.00 O ATOM 0 H TYR A 58 30.117 -1.174 10.030 1.00 0.00 H new ATOM 0 HA TYR A 58 30.472 1.225 11.848 1.00 0.00 H new ATOM 0 HB2 TYR A 58 29.172 1.274 9.523 1.00 0.00 H new ATOM 0 HB3 TYR A 58 27.982 0.276 10.337 1.00 0.00 H new ATOM 0 HD1 TYR A 58 27.006 1.137 12.578 1.00 0.00 H new ATOM 0 HD2 TYR A 58 29.216 3.626 9.861 1.00 0.00 H new ATOM 0 HE1 TYR A 58 26.041 3.158 13.643 1.00 0.00 H new ATOM 0 HE2 TYR A 58 28.248 5.646 10.925 1.00 0.00 H new ATOM 0 HH TYR A 58 26.893 6.458 12.502 1.00 0.00 H new