USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 325 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 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.013 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.194 X(o=-0.19,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0467 X(o=-0.047,f=-0.08) USER MOD Single : A 40 SER OG : rot -71:sc= -1.65! USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 43 SER OG : rot 74:sc= -0.817 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0434 USER MOD Single : A 48 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.084) USER MOD Single : A 49 GLN : amide:sc= -0.364 K(o=-0.36,f=-3.2!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -3.051 -4.213 -6.345 1.00 0.00 N ATOM 189 CA PRO A 16 -4.461 -4.236 -5.946 1.00 0.00 C ATOM 190 C PRO A 16 -5.274 -3.140 -6.627 1.00 0.00 C ATOM 191 O PRO A 16 -4.719 -2.159 -7.123 1.00 0.00 O ATOM 192 CB PRO A 16 -4.406 -4.000 -4.435 1.00 0.00 C ATOM 193 CG PRO A 16 -3.130 -3.263 -4.212 1.00 0.00 C ATOM 194 CD PRO A 16 -2.169 -3.778 -5.248 1.00 0.00 C ATOM 0 HA PRO A 16 -4.949 -5.169 -6.228 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.263 -3.420 -4.094 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.420 -4.942 -3.887 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.277 -2.188 -4.316 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.749 -3.437 -3.206 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.475 -3.003 -5.573 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.568 -4.603 -4.864 1.00 0.00 H new ATOM 202 N ASP A 17 -6.591 -3.313 -6.647 1.00 0.00 N ATOM 203 CA ASP A 17 -7.481 -2.337 -7.265 1.00 0.00 C ATOM 204 C ASP A 17 -8.235 -1.541 -6.205 1.00 0.00 C ATOM 205 O ASP A 17 -9.063 -2.087 -5.476 1.00 0.00 O ATOM 206 CB ASP A 17 -8.472 -3.038 -8.195 1.00 0.00 C ATOM 207 CG ASP A 17 -9.210 -2.065 -9.094 1.00 0.00 C ATOM 208 OD1 ASP A 17 -8.785 -0.894 -9.175 1.00 0.00 O ATOM 209 OD2 ASP A 17 -10.213 -2.474 -9.716 1.00 0.00 O ATOM 0 H ASP A 17 -7.066 -4.120 -6.242 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.873 -1.645 -7.848 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.938 -3.763 -8.810 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.194 -3.596 -7.598 1.00 0.00 H new ATOM 214 N ILE A 18 -7.942 -0.247 -6.125 1.00 0.00 N ATOM 215 CA ILE A 18 -8.593 0.625 -5.154 1.00 0.00 C ATOM 216 C ILE A 18 -9.837 1.276 -5.748 1.00 0.00 C ATOM 217 O ILE A 18 -10.640 1.870 -5.029 1.00 0.00 O ATOM 218 CB ILE A 18 -7.637 1.725 -4.658 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.207 1.189 -4.569 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.095 2.255 -3.307 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.072 -0.026 -3.679 1.00 0.00 C ATOM 0 H ILE A 18 -7.258 0.221 -6.720 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.882 -0.001 -4.310 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.652 2.547 -5.374 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.859 0.936 -5.571 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.554 1.978 -4.195 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.409 3.032 -2.969 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.098 2.672 -3.401 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.107 1.441 -2.582 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.032 -0.352 -3.663 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.389 0.227 -2.667 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.698 -0.831 -4.064 1.00 0.00 H new ATOM 233 N GLN A 19 -9.991 1.158 -7.062 1.00 0.00 N ATOM 234 CA GLN A 19 -11.139 1.734 -7.752 1.00 0.00 C ATOM 235 C GLN A 19 -12.445 1.261 -7.123 1.00 0.00 C ATOM 236 O GLN A 19 -13.363 2.044 -6.876 1.00 0.00 O ATOM 237 CB GLN A 19 -11.109 1.363 -9.235 1.00 0.00 C ATOM 238 CG GLN A 19 -10.413 2.396 -10.106 1.00 0.00 C ATOM 239 CD GLN A 19 -10.768 2.255 -11.574 1.00 0.00 C ATOM 240 OE1 GLN A 19 -9.991 1.718 -12.364 1.00 0.00 O ATOM 241 NE2 GLN A 19 -11.948 2.738 -11.946 1.00 0.00 N ATOM 0 H GLN A 19 -9.335 0.669 -7.671 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.082 2.818 -7.656 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.605 0.403 -9.351 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.131 1.231 -9.589 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.684 3.395 -9.765 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.334 2.300 -9.986 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.560 3.175 -11.257 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.242 2.672 -12.920 1.00 0.00 H new ATOM 250 N PRO A 20 -12.534 -0.051 -6.858 1.00 0.00 N ATOM 251 CA PRO A 20 -13.724 -0.659 -6.254 1.00 0.00 C ATOM 252 C PRO A 20 -14.213 0.114 -5.034 1.00 0.00 C ATOM 253 O PRO A 20 -15.409 0.374 -4.889 1.00 0.00 O ATOM 254 CB PRO A 20 -13.242 -2.053 -5.846 1.00 0.00 C ATOM 255 CG PRO A 20 -12.117 -2.351 -6.775 1.00 0.00 C ATOM 256 CD PRO A 20 -11.478 -1.042 -7.126 1.00 0.00 C ATOM 0 HA PRO A 20 -14.570 -0.670 -6.941 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.913 -2.070 -4.807 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -14.039 -2.791 -5.940 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.395 -3.018 -6.304 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.480 -2.855 -7.671 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.591 -0.855 -6.520 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.163 -1.018 -8.169 1.00 0.00 H new ATOM 264 N LEU A 21 -13.283 0.479 -4.158 1.00 0.00 N ATOM 265 CA LEU A 21 -13.620 1.223 -2.949 1.00 0.00 C ATOM 266 C LEU A 21 -13.804 2.706 -3.255 1.00 0.00 C ATOM 267 O LEU A 21 -14.661 3.368 -2.672 1.00 0.00 O ATOM 268 CB LEU A 21 -12.528 1.040 -1.893 1.00 0.00 C ATOM 269 CG LEU A 21 -12.025 -0.390 -1.689 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.577 -0.384 -1.227 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.903 -1.125 -0.687 1.00 0.00 C ATOM 0 H LEU A 21 -12.290 0.272 -4.262 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.561 0.832 -2.562 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.679 1.667 -2.165 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.906 1.410 -0.940 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.079 -0.914 -2.643 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.236 -1.410 -1.087 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.957 0.105 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.498 0.157 -0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.531 -2.141 -0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.880 -0.602 0.269 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.928 -1.160 -1.058 1.00 0.00 H new ATOM 283 N GLU A 22 -12.995 3.219 -4.177 1.00 0.00 N ATOM 284 CA GLU A 22 -13.069 4.624 -4.562 1.00 0.00 C ATOM 285 C GLU A 22 -14.479 4.988 -5.019 1.00 0.00 C ATOM 286 O GLU A 22 -15.059 5.968 -4.553 1.00 0.00 O ATOM 287 CB GLU A 22 -12.066 4.924 -5.677 1.00 0.00 C ATOM 288 CG GLU A 22 -10.627 5.008 -5.195 1.00 0.00 C ATOM 289 CD GLU A 22 -9.783 5.943 -6.041 1.00 0.00 C ATOM 290 OE1 GLU A 22 -10.263 7.051 -6.358 1.00 0.00 O ATOM 291 OE2 GLU A 22 -8.642 5.566 -6.383 1.00 0.00 O ATOM 0 H GLU A 22 -12.281 2.683 -4.671 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.821 5.228 -3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.140 4.148 -6.439 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.336 5.866 -6.154 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.614 5.349 -4.160 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.184 4.012 -5.209 1.00 0.00 H new ATOM 298 N ARG A 23 -15.022 4.192 -5.934 1.00 0.00 N ATOM 299 CA ARG A 23 -16.362 4.430 -6.456 1.00 0.00 C ATOM 300 C ARG A 23 -17.410 4.275 -5.357 1.00 0.00 C ATOM 301 O ARG A 23 -18.214 5.177 -5.121 1.00 0.00 O ATOM 302 CB ARG A 23 -16.665 3.466 -7.603 1.00 0.00 C ATOM 303 CG ARG A 23 -16.089 3.907 -8.939 1.00 0.00 C ATOM 304 CD ARG A 23 -16.973 4.948 -9.609 1.00 0.00 C ATOM 305 NE ARG A 23 -16.215 5.806 -10.517 1.00 0.00 N ATOM 306 CZ ARG A 23 -16.759 6.790 -11.223 1.00 0.00 C ATOM 307 NH1 ARG A 23 -18.057 7.041 -11.127 1.00 0.00 N ATOM 308 NH2 ARG A 23 -16.004 7.527 -12.028 1.00 0.00 N ATOM 0 H ARG A 23 -14.554 3.376 -6.329 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.401 5.453 -6.830 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.268 2.482 -7.353 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.745 3.359 -7.700 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.091 4.318 -8.788 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -15.982 3.042 -9.594 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -17.768 4.447 -10.162 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -17.453 5.561 -8.846 1.00 0.00 H new ATOM 0 HE ARG A 23 -15.213 5.640 -10.614 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -18.641 6.477 -10.509 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -18.472 7.798 -11.671 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -15.005 7.338 -12.105 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.423 8.283 -12.570 1.00 0.00 H new ATOM 322 N TYR A 24 -17.393 3.127 -4.690 1.00 0.00 N ATOM 323 CA TYR A 24 -18.342 2.853 -3.617 1.00 0.00 C ATOM 324 C TYR A 24 -18.422 4.026 -2.646 1.00 0.00 C ATOM 325 O TYR A 24 -19.502 4.384 -2.175 1.00 0.00 O ATOM 326 CB TYR A 24 -17.943 1.581 -2.867 1.00 0.00 C ATOM 327 CG TYR A 24 -19.084 0.942 -2.108 1.00 0.00 C ATOM 328 CD1 TYR A 24 -20.032 0.166 -2.764 1.00 0.00 C ATOM 329 CD2 TYR A 24 -19.213 1.113 -0.736 1.00 0.00 C ATOM 330 CE1 TYR A 24 -21.077 -0.419 -2.074 1.00 0.00 C ATOM 331 CE2 TYR A 24 -20.253 0.530 -0.038 1.00 0.00 C ATOM 332 CZ TYR A 24 -21.183 -0.234 -0.711 1.00 0.00 C ATOM 333 OH TYR A 24 -22.221 -0.817 -0.021 1.00 0.00 O ATOM 0 H TYR A 24 -16.733 2.371 -4.873 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.325 2.709 -4.065 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.543 0.860 -3.579 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.141 1.818 -2.168 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -19.951 0.018 -3.831 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -18.488 1.712 -0.205 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -21.807 -1.018 -2.599 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -20.337 0.672 1.029 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.150 -0.590 0.930 1.00 0.00 H new ATOM 343 N TRP A 25 -17.271 4.621 -2.353 1.00 0.00 N ATOM 344 CA TRP A 25 -17.210 5.756 -1.438 1.00 0.00 C ATOM 345 C TRP A 25 -17.974 6.949 -1.999 1.00 0.00 C ATOM 346 O TRP A 25 -18.908 7.449 -1.374 1.00 0.00 O ATOM 347 CB TRP A 25 -15.755 6.144 -1.172 1.00 0.00 C ATOM 348 CG TRP A 25 -15.608 7.260 -0.183 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.150 8.522 -0.432 1.00 0.00 C ATOM 350 CD2 TRP A 25 -15.922 7.213 1.214 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.159 9.263 0.726 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.629 8.483 1.750 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.422 6.223 2.064 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.820 8.785 3.095 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.611 6.525 3.399 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.310 7.796 3.904 1.00 0.00 C ATOM 0 H TRP A 25 -16.369 4.337 -2.735 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.677 5.460 -0.499 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.215 5.271 -0.806 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.287 6.437 -2.112 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.828 8.885 -1.397 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.864 10.236 0.809 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.656 5.240 1.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.590 9.765 3.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -16.998 5.768 4.065 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.468 8.000 4.953 1.00 0.00 H new ATOM 367 N ALA A 26 -17.571 7.402 -3.182 1.00 0.00 N ATOM 368 CA ALA A 26 -18.219 8.536 -3.828 1.00 0.00 C ATOM 369 C ALA A 26 -19.627 8.175 -4.288 1.00 0.00 C ATOM 370 O ALA A 26 -20.402 9.043 -4.687 1.00 0.00 O ATOM 371 CB ALA A 26 -17.385 9.020 -5.005 1.00 0.00 C ATOM 0 H ALA A 26 -16.798 7.000 -3.712 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.299 9.341 -3.098 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.881 9.867 -5.478 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.401 9.327 -4.652 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.275 8.213 -5.729 1.00 0.00 H new ATOM 377 N ALA A 27 -19.951 6.887 -4.229 1.00 0.00 N ATOM 378 CA ALA A 27 -21.267 6.411 -4.638 1.00 0.00 C ATOM 379 C ALA A 27 -22.249 6.442 -3.472 1.00 0.00 C ATOM 380 O ALA A 27 -23.364 6.947 -3.599 1.00 0.00 O ATOM 381 CB ALA A 27 -21.165 5.004 -5.209 1.00 0.00 C ATOM 0 H ALA A 27 -19.320 6.155 -3.902 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.643 7.079 -5.413 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.155 4.661 -5.510 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.504 5.010 -6.075 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.763 4.332 -4.451 1.00 0.00 H new ATOM 387 N HIS A 28 -21.828 5.895 -2.335 1.00 0.00 N ATOM 388 CA HIS A 28 -22.672 5.860 -1.146 1.00 0.00 C ATOM 389 C HIS A 28 -21.970 6.522 0.037 1.00 0.00 C ATOM 390 O HIS A 28 -22.611 7.164 0.868 1.00 0.00 O ATOM 391 CB HIS A 28 -23.035 4.417 -0.795 1.00 0.00 C ATOM 392 CG HIS A 28 -23.656 3.663 -1.930 1.00 0.00 C ATOM 393 ND1 HIS A 28 -25.008 3.683 -2.196 1.00 0.00 N ATOM 394 CD2 HIS A 28 -23.100 2.866 -2.873 1.00 0.00 C ATOM 395 CE1 HIS A 28 -25.259 2.929 -3.252 1.00 0.00 C ATOM 396 NE2 HIS A 28 -24.118 2.421 -3.682 1.00 0.00 N ATOM 0 H HIS A 28 -20.909 5.471 -2.213 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.585 6.414 -1.362 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -22.136 3.893 -0.471 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.724 4.419 0.049 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -22.052 2.625 -2.971 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -26.232 2.757 -3.689 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -24.010 1.800 -4.484 1.00 0.00 H new ATOM 405 N GLN A 29 -20.653 6.360 0.105 1.00 0.00 N ATOM 406 CA GLN A 29 -19.867 6.941 1.186 1.00 0.00 C ATOM 407 C GLN A 29 -20.224 6.301 2.523 1.00 0.00 C ATOM 408 O GLN A 29 -20.357 6.988 3.535 1.00 0.00 O ATOM 409 CB GLN A 29 -20.093 8.452 1.254 1.00 0.00 C ATOM 410 CG GLN A 29 -18.996 9.199 1.995 1.00 0.00 C ATOM 411 CD GLN A 29 -18.987 10.683 1.685 1.00 0.00 C ATOM 412 OE1 GLN A 29 -19.286 11.511 2.545 1.00 0.00 O ATOM 413 NE2 GLN A 29 -18.643 11.028 0.448 1.00 0.00 N ATOM 0 H GLN A 29 -20.108 5.831 -0.576 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.814 6.747 0.981 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -20.168 8.846 0.240 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.048 8.646 1.743 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.126 9.057 3.068 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -18.029 8.771 1.732 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.402 10.309 -0.234 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -18.620 12.012 0.181 1.00 0.00 H new ATOM 422 N GLN A 30 -20.379 4.981 2.519 1.00 0.00 N ATOM 423 CA GLN A 30 -20.721 4.248 3.733 1.00 0.00 C ATOM 424 C GLN A 30 -20.358 2.773 3.599 1.00 0.00 C ATOM 425 O GLN A 30 -20.865 2.075 2.720 1.00 0.00 O ATOM 426 CB GLN A 30 -22.214 4.392 4.036 1.00 0.00 C ATOM 427 CG GLN A 30 -23.113 3.819 2.954 1.00 0.00 C ATOM 428 CD GLN A 30 -24.581 4.104 3.202 1.00 0.00 C ATOM 429 OE1 GLN A 30 -25.175 3.585 4.148 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.175 4.934 2.353 1.00 0.00 N ATOM 0 H GLN A 30 -20.273 4.397 1.689 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.147 4.671 4.557 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.434 3.894 4.980 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.449 5.448 4.170 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.824 4.236 1.989 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -22.961 2.741 2.894 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.645 5.341 1.583 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.162 5.164 2.471 1.00 0.00 H new ATOM 439 N LEU A 31 -19.477 2.304 4.476 1.00 0.00 N ATOM 440 CA LEU A 31 -19.045 0.911 4.456 1.00 0.00 C ATOM 441 C LEU A 31 -20.053 0.019 5.173 1.00 0.00 C ATOM 442 O LEU A 31 -20.627 0.406 6.190 1.00 0.00 O ATOM 443 CB LEU A 31 -17.669 0.774 5.111 1.00 0.00 C ATOM 444 CG LEU A 31 -17.066 -0.631 5.119 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.745 -1.081 3.702 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.818 -0.671 5.989 1.00 0.00 C ATOM 0 H LEU A 31 -19.048 2.868 5.210 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.979 0.591 3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -16.977 1.442 4.598 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.743 1.122 6.141 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.800 -1.319 5.540 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.317 -2.083 3.727 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.659 -1.092 3.108 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -16.029 -0.391 3.255 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.402 -1.679 5.983 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -15.079 0.029 5.598 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.077 -0.392 7.010 1.00 0.00 H new ATOM 458 N ARG A 32 -20.260 -1.180 4.636 1.00 0.00 N ATOM 459 CA ARG A 32 -21.198 -2.129 5.224 1.00 0.00 C ATOM 460 C ARG A 32 -20.520 -3.469 5.490 1.00 0.00 C ATOM 461 O ARG A 32 -19.845 -4.017 4.620 1.00 0.00 O ATOM 462 CB ARG A 32 -22.401 -2.328 4.300 1.00 0.00 C ATOM 463 CG ARG A 32 -22.944 -1.033 3.718 1.00 0.00 C ATOM 464 CD ARG A 32 -23.414 -0.085 4.810 1.00 0.00 C ATOM 465 NE ARG A 32 -24.822 -0.285 5.140 1.00 0.00 N ATOM 466 CZ ARG A 32 -25.250 -1.178 6.025 1.00 0.00 C ATOM 467 NH1 ARG A 32 -24.383 -1.949 6.666 1.00 0.00 N ATOM 468 NH2 ARG A 32 -26.549 -1.300 6.271 1.00 0.00 N ATOM 0 H ARG A 32 -19.791 -1.517 3.795 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.542 -1.721 6.174 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.115 -2.991 3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.195 -2.828 4.854 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.171 -0.548 3.122 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -23.773 -1.254 3.046 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.808 -0.233 5.704 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -23.260 0.945 4.487 1.00 0.00 H new ATOM 0 HE ARG A 32 -25.515 0.293 4.665 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -23.384 -1.857 6.480 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -24.715 -2.634 7.345 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -27.219 -0.708 5.780 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -26.877 -1.986 6.951 1.00 0.00 H new ATOM 482 N GLU A 33 -20.704 -3.990 6.700 1.00 0.00 N ATOM 483 CA GLU A 33 -20.109 -5.265 7.080 1.00 0.00 C ATOM 484 C GLU A 33 -20.345 -6.319 6.003 1.00 0.00 C ATOM 485 O GLU A 33 -19.574 -7.270 5.868 1.00 0.00 O ATOM 486 CB GLU A 33 -20.686 -5.745 8.413 1.00 0.00 C ATOM 487 CG GLU A 33 -20.156 -4.983 9.616 1.00 0.00 C ATOM 488 CD GLU A 33 -20.432 -3.494 9.532 1.00 0.00 C ATOM 489 OE1 GLU A 33 -21.612 -3.103 9.649 1.00 0.00 O ATOM 490 OE2 GLU A 33 -19.469 -2.721 9.348 1.00 0.00 O ATOM 0 H GLU A 33 -21.260 -3.549 7.432 1.00 0.00 H new ATOM 0 HA GLU A 33 -19.035 -5.117 7.189 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.772 -5.652 8.384 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.460 -6.804 8.536 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -20.610 -5.382 10.523 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -19.081 -5.145 9.699 1.00 0.00 H new ATOM 497 N THR A 34 -21.416 -6.143 5.235 1.00 0.00 N ATOM 498 CA THR A 34 -21.756 -7.078 4.170 1.00 0.00 C ATOM 499 C THR A 34 -20.946 -6.795 2.910 1.00 0.00 C ATOM 500 O THR A 34 -20.644 -7.704 2.137 1.00 0.00 O ATOM 501 CB THR A 34 -23.255 -7.018 3.827 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.561 -7.964 2.796 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.652 -5.620 3.375 1.00 0.00 C ATOM 0 H THR A 34 -22.063 -5.361 5.331 1.00 0.00 H new ATOM 0 HA THR A 34 -21.515 -8.076 4.537 1.00 0.00 H new ATOM 0 HB THR A 34 -23.820 -7.266 4.725 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.517 -7.920 2.585 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.716 -5.603 3.138 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.446 -4.907 4.174 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.079 -5.348 2.489 1.00 0.00 H new ATOM 511 N ASP A 35 -20.596 -5.529 2.710 1.00 0.00 N ATOM 512 CA ASP A 35 -19.819 -5.125 1.544 1.00 0.00 C ATOM 513 C ASP A 35 -18.329 -5.099 1.867 1.00 0.00 C ATOM 514 O ASP A 35 -17.493 -4.963 0.973 1.00 0.00 O ATOM 515 CB ASP A 35 -20.272 -3.749 1.055 1.00 0.00 C ATOM 516 CG ASP A 35 -21.596 -3.802 0.319 1.00 0.00 C ATOM 517 OD1 ASP A 35 -22.636 -3.989 0.983 1.00 0.00 O ATOM 518 OD2 ASP A 35 -21.592 -3.659 -0.922 1.00 0.00 O ATOM 0 H ASP A 35 -20.838 -4.765 3.341 1.00 0.00 H new ATOM 0 HA ASP A 35 -19.988 -5.856 0.754 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.360 -3.075 1.907 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.510 -3.332 0.396 1.00 0.00 H new ATOM 523 N ILE A 36 -18.003 -5.230 3.149 1.00 0.00 N ATOM 524 CA ILE A 36 -16.614 -5.222 3.588 1.00 0.00 C ATOM 525 C ILE A 36 -15.824 -6.352 2.938 1.00 0.00 C ATOM 526 O ILE A 36 -14.831 -6.130 2.245 1.00 0.00 O ATOM 527 CB ILE A 36 -16.507 -5.351 5.120 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.494 -3.966 5.771 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.258 -6.132 5.500 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.534 -4.009 7.283 1.00 0.00 C ATOM 0 H ILE A 36 -18.683 -5.343 3.901 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.192 -4.265 3.281 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.378 -5.895 5.485 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.598 -3.433 5.454 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.349 -3.395 5.409 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.197 -6.215 6.585 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.305 -7.129 5.062 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.376 -5.613 5.125 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.522 -2.993 7.676 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.444 -4.514 7.609 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.665 -4.552 7.655 1.00 0.00 H new ATOM 542 N PRO A 37 -16.276 -7.595 3.162 1.00 0.00 N ATOM 543 CA PRO A 37 -15.628 -8.785 2.605 1.00 0.00 C ATOM 544 C PRO A 37 -15.806 -8.888 1.094 1.00 0.00 C ATOM 545 O PRO A 37 -14.972 -9.469 0.400 1.00 0.00 O ATOM 546 CB PRO A 37 -16.343 -9.941 3.308 1.00 0.00 C ATOM 547 CG PRO A 37 -17.676 -9.391 3.681 1.00 0.00 C ATOM 548 CD PRO A 37 -17.454 -7.933 3.978 1.00 0.00 C ATOM 0 HA PRO A 37 -14.550 -8.774 2.764 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.441 -10.805 2.650 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.791 -10.272 4.188 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.392 -9.519 2.869 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.083 -9.909 4.550 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.320 -7.330 3.703 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.271 -7.762 5.039 1.00 0.00 H new ATOM 556 N GLN A 38 -16.898 -8.322 0.591 1.00 0.00 N ATOM 557 CA GLN A 38 -17.186 -8.351 -0.838 1.00 0.00 C ATOM 558 C GLN A 38 -16.264 -7.402 -1.597 1.00 0.00 C ATOM 559 O GLN A 38 -15.729 -7.750 -2.650 1.00 0.00 O ATOM 560 CB GLN A 38 -18.646 -7.977 -1.093 1.00 0.00 C ATOM 561 CG GLN A 38 -18.993 -7.857 -2.569 1.00 0.00 C ATOM 562 CD GLN A 38 -18.566 -9.071 -3.370 1.00 0.00 C ATOM 563 OE1 GLN A 38 -18.804 -10.209 -2.969 1.00 0.00 O ATOM 564 NE2 GLN A 38 -17.929 -8.833 -4.511 1.00 0.00 N ATOM 0 H GLN A 38 -17.598 -7.837 1.152 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.011 -9.365 -1.199 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.290 -8.728 -0.636 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -18.862 -7.030 -0.599 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -20.069 -7.717 -2.675 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.514 -6.968 -2.980 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -17.752 -7.873 -4.806 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -17.616 -9.611 -5.092 1.00 0.00 H new ATOM 573 N LEU A 39 -16.085 -6.202 -1.058 1.00 0.00 N ATOM 574 CA LEU A 39 -15.229 -5.201 -1.684 1.00 0.00 C ATOM 575 C LEU A 39 -13.757 -5.561 -1.515 1.00 0.00 C ATOM 576 O LEU A 39 -12.949 -5.358 -2.422 1.00 0.00 O ATOM 577 CB LEU A 39 -15.500 -3.820 -1.084 1.00 0.00 C ATOM 578 CG LEU A 39 -16.834 -3.174 -1.463 1.00 0.00 C ATOM 579 CD1 LEU A 39 -17.203 -2.088 -0.466 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.771 -2.608 -2.874 1.00 0.00 C ATOM 0 H LEU A 39 -16.522 -5.898 -0.188 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.459 -5.178 -2.749 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.454 -3.902 0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.695 -3.150 -1.387 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.608 -3.941 -1.436 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -18.155 -1.640 -0.752 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -17.291 -2.523 0.530 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.428 -1.321 -0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.729 -2.153 -3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.985 -1.855 -2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.554 -3.411 -3.579 1.00 0.00 H new ATOM 592 N SER A 40 -13.415 -6.098 -0.348 1.00 0.00 N ATOM 593 CA SER A 40 -12.039 -6.485 -0.058 1.00 0.00 C ATOM 594 C SER A 40 -11.540 -7.515 -1.068 1.00 0.00 C ATOM 595 O SER A 40 -10.381 -7.485 -1.479 1.00 0.00 O ATOM 596 CB SER A 40 -11.933 -7.051 1.360 1.00 0.00 C ATOM 597 OG SER A 40 -10.580 -7.161 1.764 1.00 0.00 O ATOM 0 H SER A 40 -14.072 -6.275 0.412 1.00 0.00 H new ATOM 0 HA SER A 40 -11.414 -5.595 -0.133 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.472 -6.406 2.054 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.409 -8.031 1.401 1.00 0.00 H new ATOM 0 HG SER A 40 -10.148 -7.886 1.266 1.00 0.00 H new ATOM 603 N GLN A 41 -12.426 -8.425 -1.461 1.00 0.00 N ATOM 604 CA GLN A 41 -12.076 -9.465 -2.421 1.00 0.00 C ATOM 605 C GLN A 41 -11.901 -8.879 -3.819 1.00 0.00 C ATOM 606 O GLN A 41 -11.114 -9.384 -4.619 1.00 0.00 O ATOM 607 CB GLN A 41 -13.153 -10.551 -2.443 1.00 0.00 C ATOM 608 CG GLN A 41 -12.927 -11.653 -1.419 1.00 0.00 C ATOM 609 CD GLN A 41 -11.924 -12.688 -1.888 1.00 0.00 C ATOM 610 OE1 GLN A 41 -11.080 -12.411 -2.742 1.00 0.00 O ATOM 611 NE2 GLN A 41 -12.010 -13.891 -1.331 1.00 0.00 N ATOM 0 H GLN A 41 -13.390 -8.463 -1.130 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.129 -9.907 -2.110 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.125 -10.091 -2.261 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.191 -10.994 -3.438 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -12.578 -11.211 -0.486 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.876 -12.144 -1.203 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -12.724 -14.077 -0.627 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -11.362 -14.628 -1.607 1.00 0.00 H new ATOM 620 N ALA A 42 -12.638 -7.811 -4.104 1.00 0.00 N ATOM 621 CA ALA A 42 -12.563 -7.156 -5.404 1.00 0.00 C ATOM 622 C ALA A 42 -11.316 -6.282 -5.507 1.00 0.00 C ATOM 623 O ALA A 42 -10.642 -6.264 -6.536 1.00 0.00 O ATOM 624 CB ALA A 42 -13.813 -6.325 -5.650 1.00 0.00 C ATOM 0 H ALA A 42 -13.294 -7.381 -3.452 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.498 -7.929 -6.169 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.743 -5.842 -6.625 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.690 -6.972 -5.628 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.903 -5.565 -4.874 1.00 0.00 H new ATOM 630 N SER A 43 -11.016 -5.559 -4.433 1.00 0.00 N ATOM 631 CA SER A 43 -9.853 -4.680 -4.403 1.00 0.00 C ATOM 632 C SER A 43 -8.572 -5.480 -4.189 1.00 0.00 C ATOM 633 O SER A 43 -7.475 -4.922 -4.160 1.00 0.00 O ATOM 634 CB SER A 43 -10.004 -3.634 -3.298 1.00 0.00 C ATOM 635 OG SER A 43 -11.237 -2.944 -3.414 1.00 0.00 O ATOM 0 H SER A 43 -11.562 -5.565 -3.572 1.00 0.00 H new ATOM 0 HA SER A 43 -9.788 -4.173 -5.366 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.945 -4.119 -2.324 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.179 -2.923 -3.351 1.00 0.00 H new ATOM 0 HG SER A 43 -11.968 -3.530 -3.127 1.00 0.00 H new ATOM 641 N ARG A 44 -8.719 -6.793 -4.040 1.00 0.00 N ATOM 642 CA ARG A 44 -7.576 -7.671 -3.826 1.00 0.00 C ATOM 643 C ARG A 44 -6.877 -7.345 -2.510 1.00 0.00 C ATOM 644 O ARG A 44 -5.651 -7.415 -2.411 1.00 0.00 O ATOM 645 CB ARG A 44 -6.586 -7.546 -4.986 1.00 0.00 C ATOM 646 CG ARG A 44 -7.184 -7.899 -6.338 1.00 0.00 C ATOM 647 CD ARG A 44 -7.026 -9.381 -6.647 1.00 0.00 C ATOM 648 NE ARG A 44 -5.758 -9.669 -7.312 1.00 0.00 N ATOM 649 CZ ARG A 44 -5.168 -10.858 -7.285 1.00 0.00 C ATOM 650 NH1 ARG A 44 -5.727 -11.865 -6.630 1.00 0.00 N ATOM 651 NH2 ARG A 44 -4.015 -11.042 -7.916 1.00 0.00 N ATOM 0 H ARG A 44 -9.619 -7.272 -4.064 1.00 0.00 H new ATOM 0 HA ARG A 44 -7.942 -8.696 -3.778 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.208 -6.524 -5.021 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.732 -8.196 -4.795 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -8.241 -7.634 -6.350 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.699 -7.310 -7.117 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.088 -9.953 -5.721 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.850 -9.709 -7.280 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.301 -8.915 -7.825 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.613 -11.728 -6.144 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.271 -12.777 -6.611 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.582 -10.270 -8.422 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.562 -11.956 -7.895 1.00 0.00 H new ATOM 665 N LEU A 45 -7.663 -6.987 -1.501 1.00 0.00 N ATOM 666 CA LEU A 45 -7.121 -6.649 -0.190 1.00 0.00 C ATOM 667 C LEU A 45 -7.781 -7.482 0.904 1.00 0.00 C ATOM 668 O LEU A 45 -8.686 -8.271 0.636 1.00 0.00 O ATOM 669 CB LEU A 45 -7.321 -5.159 0.097 1.00 0.00 C ATOM 670 CG LEU A 45 -6.881 -4.197 -1.008 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.566 -2.850 -0.847 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.369 -4.033 -1.001 1.00 0.00 C ATOM 0 H LEU A 45 -8.679 -6.923 -1.566 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.054 -6.872 -0.197 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.378 -4.987 0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.776 -4.909 1.007 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.176 -4.618 -1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.241 -2.179 -1.642 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.646 -2.982 -0.903 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.303 -2.421 0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.074 -3.345 -1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.051 -3.634 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.897 -5.002 -1.167 1.00 0.00 H new ATOM 684 N SER A 46 -7.323 -7.298 2.138 1.00 0.00 N ATOM 685 CA SER A 46 -7.867 -8.033 3.273 1.00 0.00 C ATOM 686 C SER A 46 -9.007 -7.258 3.926 1.00 0.00 C ATOM 687 O SER A 46 -9.279 -6.112 3.569 1.00 0.00 O ATOM 688 CB SER A 46 -6.769 -8.313 4.301 1.00 0.00 C ATOM 689 OG SER A 46 -7.025 -9.515 5.007 1.00 0.00 O ATOM 0 H SER A 46 -6.576 -6.646 2.377 1.00 0.00 H new ATOM 0 HA SER A 46 -8.260 -8.981 2.906 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.805 -8.382 3.798 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.704 -7.482 5.003 1.00 0.00 H new ATOM 0 HG SER A 46 -6.308 -9.672 5.656 1.00 0.00 H new ATOM 695 N THR A 47 -9.670 -7.892 4.888 1.00 0.00 N ATOM 696 CA THR A 47 -10.780 -7.264 5.593 1.00 0.00 C ATOM 697 C THR A 47 -10.327 -6.007 6.325 1.00 0.00 C ATOM 698 O THR A 47 -11.062 -5.023 6.401 1.00 0.00 O ATOM 699 CB THR A 47 -11.422 -8.231 6.606 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.329 -9.577 6.126 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.881 -7.873 6.848 1.00 0.00 C ATOM 0 H THR A 47 -9.457 -8.841 5.197 1.00 0.00 H new ATOM 0 HA THR A 47 -11.520 -6.995 4.839 1.00 0.00 H new ATOM 0 HB THR A 47 -10.882 -8.144 7.549 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.738 -10.185 6.777 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.312 -8.570 7.567 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.946 -6.859 7.242 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.431 -7.933 5.909 1.00 0.00 H new ATOM 709 N GLN A 48 -9.112 -6.046 6.863 1.00 0.00 N ATOM 710 CA GLN A 48 -8.561 -4.908 7.588 1.00 0.00 C ATOM 711 C GLN A 48 -8.180 -3.784 6.631 1.00 0.00 C ATOM 712 O GLN A 48 -8.361 -2.606 6.939 1.00 0.00 O ATOM 713 CB GLN A 48 -7.339 -5.338 8.402 1.00 0.00 C ATOM 714 CG GLN A 48 -6.679 -4.197 9.158 1.00 0.00 C ATOM 715 CD GLN A 48 -7.541 -3.670 10.289 1.00 0.00 C ATOM 716 OE1 GLN A 48 -7.298 -3.965 11.459 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.557 -2.888 9.943 1.00 0.00 N ATOM 0 H GLN A 48 -8.491 -6.853 6.810 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.329 -4.536 8.267 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.639 -6.108 9.113 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.607 -5.790 7.732 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.725 -4.537 9.561 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.460 -3.385 8.464 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.721 -2.670 8.960 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.173 -2.506 10.660 1.00 0.00 H new ATOM 726 N GLN A 49 -7.650 -4.157 5.470 1.00 0.00 N ATOM 727 CA GLN A 49 -7.242 -3.179 4.469 1.00 0.00 C ATOM 728 C GLN A 49 -8.406 -2.272 4.087 1.00 0.00 C ATOM 729 O GLN A 49 -8.271 -1.048 4.055 1.00 0.00 O ATOM 730 CB GLN A 49 -6.703 -3.887 3.224 1.00 0.00 C ATOM 731 CG GLN A 49 -5.404 -4.638 3.467 1.00 0.00 C ATOM 732 CD GLN A 49 -4.205 -3.715 3.567 1.00 0.00 C ATOM 733 OE1 GLN A 49 -4.350 -2.515 3.805 1.00 0.00 O ATOM 734 NE2 GLN A 49 -3.013 -4.271 3.384 1.00 0.00 N ATOM 0 H GLN A 49 -7.493 -5.128 5.200 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.452 -2.564 4.900 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.455 -4.587 2.860 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.545 -3.150 2.437 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.490 -5.216 4.387 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.243 -5.349 2.657 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.941 -5.270 3.189 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.170 -3.699 3.438 1.00 0.00 H new ATOM 743 N VAL A 50 -9.554 -2.879 3.798 1.00 0.00 N ATOM 744 CA VAL A 50 -10.744 -2.126 3.420 1.00 0.00 C ATOM 745 C VAL A 50 -11.246 -1.273 4.579 1.00 0.00 C ATOM 746 O VAL A 50 -11.672 -0.134 4.386 1.00 0.00 O ATOM 747 CB VAL A 50 -11.876 -3.062 2.956 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.157 -2.276 2.723 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.466 -3.812 1.698 1.00 0.00 C ATOM 0 H VAL A 50 -9.684 -3.890 3.819 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.458 -1.476 2.593 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.064 -3.793 3.742 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.945 -2.954 2.396 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.459 -1.789 3.650 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.986 -1.521 1.956 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.278 -4.468 1.385 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.249 -3.098 0.903 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.577 -4.408 1.903 1.00 0.00 H new ATOM 759 N LEU A 51 -11.194 -1.832 5.782 1.00 0.00 N ATOM 760 CA LEU A 51 -11.643 -1.122 6.975 1.00 0.00 C ATOM 761 C LEU A 51 -10.819 0.141 7.201 1.00 0.00 C ATOM 762 O LEU A 51 -11.364 1.209 7.480 1.00 0.00 O ATOM 763 CB LEU A 51 -11.549 -2.033 8.201 1.00 0.00 C ATOM 764 CG LEU A 51 -12.785 -2.879 8.505 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.426 -4.037 9.423 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.877 -2.021 9.128 1.00 0.00 C ATOM 0 H LEU A 51 -10.846 -2.774 5.958 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.683 -0.832 6.824 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.699 -2.702 8.067 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.333 -1.415 9.072 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.162 -3.289 7.568 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.318 -4.628 9.629 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.677 -4.665 8.940 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.025 -3.648 10.359 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.750 -2.639 9.338 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.510 -1.583 10.056 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.154 -1.225 8.436 1.00 0.00 H new ATOM 778 N ASP A 52 -9.503 0.011 7.076 1.00 0.00 N ATOM 779 CA ASP A 52 -8.602 1.143 7.262 1.00 0.00 C ATOM 780 C ASP A 52 -8.732 2.138 6.112 1.00 0.00 C ATOM 781 O ASP A 52 -8.615 3.346 6.309 1.00 0.00 O ATOM 782 CB ASP A 52 -7.155 0.659 7.373 1.00 0.00 C ATOM 783 CG ASP A 52 -6.294 1.591 8.202 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.293 1.450 9.443 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.623 2.462 7.610 1.00 0.00 O ATOM 0 H ASP A 52 -9.036 -0.866 6.847 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.880 1.647 8.187 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.141 -0.336 7.818 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.728 0.567 6.374 1.00 0.00 H new ATOM 790 N TRP A 53 -8.975 1.618 4.915 1.00 0.00 N ATOM 791 CA TRP A 53 -9.120 2.461 3.732 1.00 0.00 C ATOM 792 C TRP A 53 -10.233 3.484 3.926 1.00 0.00 C ATOM 793 O TRP A 53 -9.998 4.691 3.862 1.00 0.00 O ATOM 794 CB TRP A 53 -9.409 1.601 2.500 1.00 0.00 C ATOM 795 CG TRP A 53 -9.036 2.267 1.211 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.853 2.145 0.539 1.00 0.00 C ATOM 797 CD2 TRP A 53 -9.848 3.158 0.440 1.00 0.00 C ATOM 798 NE1 TRP A 53 -7.882 2.908 -0.604 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.095 3.538 -0.689 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.139 3.671 0.591 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.591 4.408 -1.657 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.631 4.533 -0.371 1.00 0.00 C ATOM 803 CH2 TRP A 53 -10.858 4.894 -1.483 1.00 0.00 C ATOM 0 H TRP A 53 -9.076 0.619 4.737 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.183 2.996 3.581 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.864 0.661 2.586 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.470 1.354 2.479 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.018 1.539 0.859 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.123 2.991 -1.280 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.742 3.399 1.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -8.997 4.689 -2.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.628 4.935 -0.264 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.271 5.570 -2.217 1.00 0.00 H new ATOM 814 N PHE A 54 -11.446 2.995 4.165 1.00 0.00 N ATOM 815 CA PHE A 54 -12.596 3.868 4.367 1.00 0.00 C ATOM 816 C PHE A 54 -12.363 4.810 5.545 1.00 0.00 C ATOM 817 O PHE A 54 -12.519 6.025 5.422 1.00 0.00 O ATOM 818 CB PHE A 54 -13.858 3.037 4.607 1.00 0.00 C ATOM 819 CG PHE A 54 -14.506 2.553 3.341 1.00 0.00 C ATOM 820 CD1 PHE A 54 -14.009 1.448 2.671 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.614 3.203 2.822 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.602 1.000 1.506 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.213 2.760 1.659 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.706 1.658 0.999 1.00 0.00 C ATOM 0 H PHE A 54 -11.657 1.999 4.223 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.729 4.467 3.466 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.605 2.178 5.228 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.576 3.635 5.168 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -13.147 0.930 3.064 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.014 4.066 3.333 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -14.203 0.137 0.993 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -17.077 3.275 1.266 1.00 0.00 H new ATOM 0 HZ PHE A 54 -16.172 1.311 0.088 1.00 0.00 H new ATOM 834 N ASP A 55 -11.989 4.240 6.685 1.00 0.00 N ATOM 835 CA ASP A 55 -11.734 5.028 7.885 1.00 0.00 C ATOM 836 C ASP A 55 -10.750 6.158 7.595 1.00 0.00 C ATOM 837 O ASP A 55 -10.882 7.260 8.125 1.00 0.00 O ATOM 838 CB ASP A 55 -11.190 4.135 9.001 1.00 0.00 C ATOM 839 CG ASP A 55 -11.479 4.692 10.381 1.00 0.00 C ATOM 840 OD1 ASP A 55 -12.519 5.364 10.544 1.00 0.00 O ATOM 841 OD2 ASP A 55 -10.665 4.456 11.299 1.00 0.00 O ATOM 0 H ASP A 55 -11.856 3.236 6.803 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.678 5.467 8.209 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.630 3.141 8.914 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.113 4.019 8.877 1.00 0.00 H new ATOM 846 N SER A 56 -9.763 5.873 6.750 1.00 0.00 N ATOM 847 CA SER A 56 -8.754 6.864 6.394 1.00 0.00 C ATOM 848 C SER A 56 -9.356 7.965 5.526 1.00 0.00 C ATOM 849 O SER A 56 -8.982 9.132 5.636 1.00 0.00 O ATOM 850 CB SER A 56 -7.592 6.195 5.657 1.00 0.00 C ATOM 851 OG SER A 56 -6.769 7.159 5.023 1.00 0.00 O ATOM 0 H SER A 56 -9.641 4.966 6.300 1.00 0.00 H new ATOM 0 HA SER A 56 -8.381 7.315 7.314 1.00 0.00 H new ATOM 0 HB2 SER A 56 -6.998 5.611 6.361 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.981 5.499 4.914 1.00 0.00 H new ATOM 0 HG SER A 56 -6.033 6.707 4.560 1.00 0.00 H new