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 USER MOD Single : A 28 HIS : no HD1:sc= -0.704 K(o=-0.7,f=-0.084) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 40 SER OG : rot -88:sc= -0.387 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 43 SER OG : rot 180:sc= -0.204 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0447 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.395 K(o=-0.4,f=-1.1) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -3.062 -3.823 -6.371 1.00 0.00 N ATOM 189 CA PRO A 16 -4.485 -3.974 -6.056 1.00 0.00 C ATOM 190 C PRO A 16 -5.352 -2.955 -6.789 1.00 0.00 C ATOM 191 O PRO A 16 -4.849 -2.143 -7.566 1.00 0.00 O ATOM 192 CB PRO A 16 -4.542 -3.736 -4.545 1.00 0.00 C ATOM 193 CG PRO A 16 -3.353 -2.889 -4.251 1.00 0.00 C ATOM 194 CD PRO A 16 -2.290 -3.312 -5.225 1.00 0.00 C ATOM 0 HA PRO A 16 -4.869 -4.947 -6.362 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.466 -3.235 -4.258 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.505 -4.676 -3.994 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.589 -1.831 -4.367 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.018 -3.030 -3.223 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.651 -2.476 -5.511 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.641 -4.079 -4.803 1.00 0.00 H new ATOM 202 N ASP A 17 -6.655 -3.003 -6.536 1.00 0.00 N ATOM 203 CA ASP A 17 -7.591 -2.083 -7.170 1.00 0.00 C ATOM 204 C ASP A 17 -8.315 -1.238 -6.126 1.00 0.00 C ATOM 205 O ASP A 17 -9.036 -1.766 -5.279 1.00 0.00 O ATOM 206 CB ASP A 17 -8.608 -2.855 -8.013 1.00 0.00 C ATOM 207 CG ASP A 17 -7.953 -3.644 -9.130 1.00 0.00 C ATOM 208 OD1 ASP A 17 -6.823 -3.287 -9.524 1.00 0.00 O ATOM 209 OD2 ASP A 17 -8.570 -4.617 -9.610 1.00 0.00 O ATOM 0 H ASP A 17 -7.087 -3.670 -5.896 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.023 -1.418 -7.820 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.167 -3.536 -7.370 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.328 -2.156 -8.439 1.00 0.00 H new ATOM 214 N ILE A 18 -8.117 0.073 -6.193 1.00 0.00 N ATOM 215 CA ILE A 18 -8.751 0.990 -5.253 1.00 0.00 C ATOM 216 C ILE A 18 -10.064 1.528 -5.812 1.00 0.00 C ATOM 217 O ILE A 18 -10.913 2.017 -5.066 1.00 0.00 O ATOM 218 CB ILE A 18 -7.827 2.175 -4.912 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.361 1.748 -4.999 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.147 2.714 -3.526 1.00 0.00 C ATOM 221 CD1 ILE A 18 -5.992 0.651 -4.024 1.00 0.00 C ATOM 0 H ILE A 18 -7.523 0.525 -6.888 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.951 0.423 -4.344 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.997 2.970 -5.638 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.150 1.408 -6.013 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.727 2.615 -4.815 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.486 3.551 -3.299 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.183 3.052 -3.497 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.002 1.926 -2.787 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -4.938 0.399 -4.142 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.171 0.994 -3.005 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.600 -0.231 -4.222 1.00 0.00 H new ATOM 233 N GLN A 19 -10.225 1.432 -7.128 1.00 0.00 N ATOM 234 CA GLN A 19 -11.437 1.909 -7.785 1.00 0.00 C ATOM 235 C GLN A 19 -12.679 1.302 -7.142 1.00 0.00 C ATOM 236 O GLN A 19 -13.665 1.988 -6.872 1.00 0.00 O ATOM 237 CB GLN A 19 -11.400 1.568 -9.275 1.00 0.00 C ATOM 238 CG GLN A 19 -10.814 2.674 -10.139 1.00 0.00 C ATOM 239 CD GLN A 19 -11.305 2.618 -11.572 1.00 0.00 C ATOM 240 OE1 GLN A 19 -12.478 2.870 -11.848 1.00 0.00 O ATOM 241 NE2 GLN A 19 -10.408 2.286 -12.492 1.00 0.00 N ATOM 0 H GLN A 19 -9.533 1.029 -7.760 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.483 2.992 -7.668 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.815 0.659 -9.417 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.413 1.351 -9.615 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -11.072 3.641 -9.708 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.727 2.600 -10.129 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.446 2.085 -12.218 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.680 2.232 -13.473 1.00 0.00 H new ATOM 250 N PRO A 20 -12.633 -0.015 -6.892 1.00 0.00 N ATOM 251 CA PRO A 20 -13.748 -0.742 -6.278 1.00 0.00 C ATOM 252 C PRO A 20 -14.291 -0.037 -5.041 1.00 0.00 C ATOM 253 O PRO A 20 -15.504 0.039 -4.838 1.00 0.00 O ATOM 254 CB PRO A 20 -13.125 -2.088 -5.896 1.00 0.00 C ATOM 255 CG PRO A 20 -11.991 -2.263 -6.845 1.00 0.00 C ATOM 256 CD PRO A 20 -11.490 -0.894 -7.189 1.00 0.00 C ATOM 0 HA PRO A 20 -14.600 -0.826 -6.953 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.779 -2.085 -4.862 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.847 -2.899 -5.988 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.199 -2.861 -6.393 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.317 -2.791 -7.741 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.616 -0.627 -6.595 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.196 -0.827 -8.237 1.00 0.00 H new ATOM 264 N LEU A 21 -13.387 0.482 -4.216 1.00 0.00 N ATOM 265 CA LEU A 21 -13.775 1.183 -2.998 1.00 0.00 C ATOM 266 C LEU A 21 -14.070 2.652 -3.286 1.00 0.00 C ATOM 267 O LEU A 21 -15.130 3.163 -2.931 1.00 0.00 O ATOM 268 CB LEU A 21 -12.670 1.069 -1.946 1.00 0.00 C ATOM 269 CG LEU A 21 -12.061 -0.321 -1.760 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.608 -0.213 -1.326 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.865 -1.123 -0.747 1.00 0.00 C ATOM 0 H LEU A 21 -12.380 0.430 -4.369 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.683 0.718 -2.614 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.871 1.761 -2.211 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.073 1.398 -0.988 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.095 -0.843 -2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.191 -1.212 -1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.040 0.323 -2.086 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.550 0.328 -0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.418 -2.110 -0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.863 -0.604 0.212 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.891 -1.230 -1.099 1.00 0.00 H new ATOM 283 N GLU A 22 -13.122 3.324 -3.934 1.00 0.00 N ATOM 284 CA GLU A 22 -13.282 4.734 -4.270 1.00 0.00 C ATOM 285 C GLU A 22 -14.634 4.986 -4.931 1.00 0.00 C ATOM 286 O GLU A 22 -15.301 5.980 -4.644 1.00 0.00 O ATOM 287 CB GLU A 22 -12.155 5.189 -5.200 1.00 0.00 C ATOM 288 CG GLU A 22 -10.786 5.196 -4.541 1.00 0.00 C ATOM 289 CD GLU A 22 -10.354 6.582 -4.107 1.00 0.00 C ATOM 290 OE1 GLU A 22 -11.230 7.381 -3.715 1.00 0.00 O ATOM 291 OE2 GLU A 22 -9.140 6.869 -4.158 1.00 0.00 O ATOM 0 H GLU A 22 -12.238 2.915 -4.236 1.00 0.00 H new ATOM 0 HA GLU A 22 -13.236 5.309 -3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.126 4.533 -6.070 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.379 6.192 -5.564 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.801 4.536 -3.674 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.050 4.791 -5.236 1.00 0.00 H new ATOM 298 N ARG A 23 -15.032 4.079 -5.816 1.00 0.00 N ATOM 299 CA ARG A 23 -16.303 4.203 -6.518 1.00 0.00 C ATOM 300 C ARG A 23 -17.475 4.025 -5.557 1.00 0.00 C ATOM 301 O ARG A 23 -18.426 4.807 -5.570 1.00 0.00 O ATOM 302 CB ARG A 23 -16.392 3.170 -7.645 1.00 0.00 C ATOM 303 CG ARG A 23 -15.525 3.506 -8.847 1.00 0.00 C ATOM 304 CD ARG A 23 -16.170 4.574 -9.717 1.00 0.00 C ATOM 305 NE ARG A 23 -17.153 4.011 -10.638 1.00 0.00 N ATOM 306 CZ ARG A 23 -17.748 4.712 -11.597 1.00 0.00 C ATOM 307 NH1 ARG A 23 -17.461 5.995 -11.761 1.00 0.00 N ATOM 308 NH2 ARG A 23 -18.633 4.127 -12.395 1.00 0.00 N ATOM 0 H ARG A 23 -14.492 3.250 -6.064 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.356 5.204 -6.947 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.098 2.195 -7.257 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.430 3.085 -7.968 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -14.549 3.852 -8.508 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -15.356 2.606 -9.438 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -16.653 5.316 -9.081 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -15.398 5.094 -10.284 1.00 0.00 H new ATOM 0 HE ARG A 23 -17.396 3.025 -10.540 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.781 6.448 -11.150 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -17.920 6.530 -12.498 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.856 3.139 -12.272 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -19.090 4.665 -13.131 1.00 0.00 H new ATOM 322 N TYR A 24 -17.400 2.991 -4.727 1.00 0.00 N ATOM 323 CA TYR A 24 -18.456 2.708 -3.761 1.00 0.00 C ATOM 324 C TYR A 24 -18.619 3.864 -2.779 1.00 0.00 C ATOM 325 O TYR A 24 -19.733 4.191 -2.367 1.00 0.00 O ATOM 326 CB TYR A 24 -18.148 1.417 -3.001 1.00 0.00 C ATOM 327 CG TYR A 24 -19.281 0.951 -2.116 1.00 0.00 C ATOM 328 CD1 TYR A 24 -20.465 0.472 -2.664 1.00 0.00 C ATOM 329 CD2 TYR A 24 -19.168 0.988 -0.732 1.00 0.00 C ATOM 330 CE1 TYR A 24 -21.503 0.045 -1.859 1.00 0.00 C ATOM 331 CE2 TYR A 24 -20.201 0.563 0.082 1.00 0.00 C ATOM 332 CZ TYR A 24 -21.367 0.092 -0.486 1.00 0.00 C ATOM 333 OH TYR A 24 -22.398 -0.333 0.319 1.00 0.00 O ATOM 0 H TYR A 24 -16.620 2.335 -4.703 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.391 2.585 -4.308 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.911 0.631 -3.718 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.259 1.569 -2.389 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.575 0.433 -3.738 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -18.257 1.355 -0.284 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -22.417 -0.324 -2.302 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -20.096 0.599 1.156 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.140 -0.235 1.259 1.00 0.00 H new ATOM 343 N TRP A 25 -17.501 4.477 -2.407 1.00 0.00 N ATOM 344 CA TRP A 25 -17.519 5.598 -1.474 1.00 0.00 C ATOM 345 C TRP A 25 -18.184 6.818 -2.099 1.00 0.00 C ATOM 346 O TRP A 25 -19.054 7.443 -1.492 1.00 0.00 O ATOM 347 CB TRP A 25 -16.095 5.946 -1.035 1.00 0.00 C ATOM 348 CG TRP A 25 -16.036 7.075 -0.051 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.661 8.363 -0.305 1.00 0.00 C ATOM 350 CD2 TRP A 25 -16.360 7.015 1.343 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.731 9.108 0.848 1.00 0.00 N ATOM 352 CE2 TRP A 25 -16.158 8.305 1.871 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.802 6.000 2.193 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -16.384 8.602 3.213 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -17.024 6.296 3.525 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.816 7.587 4.024 1.00 0.00 C ATOM 0 H TRP A 25 -16.571 4.217 -2.737 1.00 0.00 H new ATOM 0 HA TRP A 25 -18.099 5.301 -0.600 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.633 5.063 -0.593 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.505 6.208 -1.914 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -15.355 8.741 -1.269 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -15.502 10.099 0.928 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.968 5.001 1.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -16.224 9.598 3.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.364 5.518 4.192 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -17.000 7.786 5.069 1.00 0.00 H new ATOM 367 N ALA A 26 -17.769 7.153 -3.317 1.00 0.00 N ATOM 368 CA ALA A 26 -18.328 8.299 -4.025 1.00 0.00 C ATOM 369 C ALA A 26 -19.792 8.065 -4.380 1.00 0.00 C ATOM 370 O ALA A 26 -20.524 9.004 -4.687 1.00 0.00 O ATOM 371 CB ALA A 26 -17.519 8.588 -5.280 1.00 0.00 C ATOM 0 H ALA A 26 -17.049 6.648 -3.833 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.276 9.164 -3.364 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.947 9.446 -5.799 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.487 8.808 -5.005 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.542 7.718 -5.936 1.00 0.00 H new ATOM 377 N ALA A 27 -20.213 6.805 -4.335 1.00 0.00 N ATOM 378 CA ALA A 27 -21.591 6.448 -4.650 1.00 0.00 C ATOM 379 C ALA A 27 -22.462 6.464 -3.399 1.00 0.00 C ATOM 380 O ALA A 27 -23.470 7.170 -3.342 1.00 0.00 O ATOM 381 CB ALA A 27 -21.642 5.080 -5.314 1.00 0.00 C ATOM 0 H ALA A 27 -19.619 6.015 -4.083 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.984 7.192 -5.343 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.677 4.826 -5.544 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -21.060 5.101 -6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -21.226 4.332 -4.639 1.00 0.00 H new ATOM 387 N HIS A 28 -22.068 5.683 -2.399 1.00 0.00 N ATOM 388 CA HIS A 28 -22.815 5.608 -1.148 1.00 0.00 C ATOM 389 C HIS A 28 -22.134 6.432 -0.059 1.00 0.00 C ATOM 390 O HIS A 28 -22.796 7.121 0.715 1.00 0.00 O ATOM 391 CB HIS A 28 -22.947 4.153 -0.695 1.00 0.00 C ATOM 392 CG HIS A 28 -23.622 3.272 -1.701 1.00 0.00 C ATOM 393 ND1 HIS A 28 -24.960 2.945 -1.637 1.00 0.00 N ATOM 394 CD2 HIS A 28 -23.136 2.648 -2.800 1.00 0.00 C ATOM 395 CE1 HIS A 28 -25.268 2.159 -2.653 1.00 0.00 C ATOM 396 NE2 HIS A 28 -24.179 1.964 -3.374 1.00 0.00 N ATOM 0 H HIS A 28 -21.236 5.093 -2.430 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.810 6.018 -1.322 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.954 3.755 -0.484 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.509 4.121 0.239 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -22.118 2.682 -3.158 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -26.244 1.746 -2.859 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -24.122 1.397 -4.220 1.00 0.00 H new ATOM 405 N GLN A 29 -20.808 6.353 -0.007 1.00 0.00 N ATOM 406 CA GLN A 29 -20.039 7.091 0.989 1.00 0.00 C ATOM 407 C GLN A 29 -20.219 6.484 2.376 1.00 0.00 C ATOM 408 O GLN A 29 -20.374 7.203 3.363 1.00 0.00 O ATOM 409 CB GLN A 29 -20.462 8.561 1.004 1.00 0.00 C ATOM 410 CG GLN A 29 -19.452 9.478 1.674 1.00 0.00 C ATOM 411 CD GLN A 29 -19.545 10.909 1.181 1.00 0.00 C ATOM 412 OE1 GLN A 29 -20.027 11.791 1.891 1.00 0.00 O ATOM 413 NE2 GLN A 29 -19.083 11.146 -0.041 1.00 0.00 N ATOM 0 H GLN A 29 -20.245 5.787 -0.641 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.985 7.026 0.718 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -20.620 8.895 -0.021 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.419 8.650 1.519 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.609 9.458 2.752 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -18.446 9.100 1.491 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.692 10.384 -0.595 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -19.120 12.090 -0.426 1.00 0.00 H new ATOM 422 N GLN A 30 -20.198 5.157 2.443 1.00 0.00 N ATOM 423 CA GLN A 30 -20.360 4.453 3.710 1.00 0.00 C ATOM 424 C GLN A 30 -20.051 2.968 3.551 1.00 0.00 C ATOM 425 O GLN A 30 -20.491 2.330 2.592 1.00 0.00 O ATOM 426 CB GLN A 30 -21.782 4.636 4.241 1.00 0.00 C ATOM 427 CG GLN A 30 -22.854 4.493 3.172 1.00 0.00 C ATOM 428 CD GLN A 30 -24.257 4.620 3.732 1.00 0.00 C ATOM 429 OE1 GLN A 30 -24.656 5.685 4.203 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.016 3.532 3.682 1.00 0.00 N ATOM 0 H GLN A 30 -20.070 4.548 1.635 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.655 4.877 4.425 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -21.964 3.903 5.027 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -21.866 5.622 4.698 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.702 5.254 2.407 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -22.748 3.524 2.684 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.645 2.670 3.283 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -25.970 3.559 4.043 1.00 0.00 H new ATOM 439 N LEU A 31 -19.293 2.422 4.496 1.00 0.00 N ATOM 440 CA LEU A 31 -18.925 1.011 4.461 1.00 0.00 C ATOM 441 C LEU A 31 -19.938 0.165 5.226 1.00 0.00 C ATOM 442 O LEU A 31 -20.627 0.660 6.117 1.00 0.00 O ATOM 443 CB LEU A 31 -17.527 0.814 5.052 1.00 0.00 C ATOM 444 CG LEU A 31 -17.047 -0.633 5.170 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.883 -1.256 3.792 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.740 -0.700 5.947 1.00 0.00 C ATOM 0 H LEU A 31 -18.921 2.935 5.296 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.922 0.687 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -16.814 1.364 4.438 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.507 1.265 6.044 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.800 -1.202 5.715 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.541 -2.286 3.897 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.840 -1.243 3.271 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -16.150 -0.687 3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.414 -1.737 6.021 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.979 -0.116 5.430 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -15.890 -0.295 6.948 1.00 0.00 H new ATOM 458 N ARG A 32 -20.020 -1.113 4.872 1.00 0.00 N ATOM 459 CA ARG A 32 -20.947 -2.028 5.526 1.00 0.00 C ATOM 460 C ARG A 32 -20.329 -3.416 5.673 1.00 0.00 C ATOM 461 O ARG A 32 -19.707 -3.931 4.745 1.00 0.00 O ATOM 462 CB ARG A 32 -22.251 -2.122 4.731 1.00 0.00 C ATOM 463 CG ARG A 32 -22.854 -0.769 4.390 1.00 0.00 C ATOM 464 CD ARG A 32 -24.306 -0.899 3.960 1.00 0.00 C ATOM 465 NE ARG A 32 -25.171 -1.300 5.066 1.00 0.00 N ATOM 466 CZ ARG A 32 -26.492 -1.405 4.966 1.00 0.00 C ATOM 467 NH1 ARG A 32 -27.096 -1.140 3.817 1.00 0.00 N ATOM 468 NH2 ARG A 32 -27.210 -1.776 6.018 1.00 0.00 N ATOM 0 H ARG A 32 -19.456 -1.538 4.136 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.162 -1.637 6.520 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.065 -2.671 3.808 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.976 -2.699 5.305 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.788 -0.111 5.256 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.277 -0.303 3.591 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.651 0.053 3.557 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.382 -1.632 3.157 1.00 0.00 H new ATOM 0 HE ARG A 32 -24.737 -1.511 5.965 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -26.547 -0.855 3.006 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -28.110 -1.221 3.743 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -26.748 -1.981 6.904 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -28.224 -1.856 5.941 1.00 0.00 H new ATOM 482 N GLU A 33 -20.504 -4.014 6.848 1.00 0.00 N ATOM 483 CA GLU A 33 -19.962 -5.341 7.117 1.00 0.00 C ATOM 484 C GLU A 33 -20.267 -6.297 5.967 1.00 0.00 C ATOM 485 O GLU A 33 -19.520 -7.243 5.716 1.00 0.00 O ATOM 486 CB GLU A 33 -20.536 -5.897 8.422 1.00 0.00 C ATOM 487 CG GLU A 33 -19.952 -5.251 9.667 1.00 0.00 C ATOM 488 CD GLU A 33 -20.489 -5.861 10.947 1.00 0.00 C ATOM 489 OE1 GLU A 33 -20.026 -6.960 11.319 1.00 0.00 O ATOM 490 OE2 GLU A 33 -21.372 -5.241 11.577 1.00 0.00 O ATOM 0 H GLU A 33 -21.016 -3.601 7.627 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.880 -5.250 7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.617 -5.756 8.423 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.354 -6.971 8.461 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -18.867 -5.351 9.649 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -20.174 -4.184 9.656 1.00 0.00 H new ATOM 497 N THR A 34 -21.371 -6.042 5.271 1.00 0.00 N ATOM 498 CA THR A 34 -21.776 -6.879 4.148 1.00 0.00 C ATOM 499 C THR A 34 -20.956 -6.565 2.903 1.00 0.00 C ATOM 500 O THR A 34 -20.628 -7.459 2.122 1.00 0.00 O ATOM 501 CB THR A 34 -23.270 -6.698 3.824 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.678 -7.655 2.839 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.547 -5.291 3.315 1.00 0.00 C ATOM 0 H THR A 34 -22.000 -5.263 5.465 1.00 0.00 H new ATOM 0 HA THR A 34 -21.598 -7.913 4.444 1.00 0.00 H new ATOM 0 HB THR A 34 -23.839 -6.855 4.740 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.630 -7.534 2.640 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.609 -5.187 3.093 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.263 -4.566 4.078 1.00 0.00 H new ATOM 0 HG23 THR A 34 -22.968 -5.111 2.410 1.00 0.00 H new ATOM 511 N ASP A 35 -20.625 -5.292 2.724 1.00 0.00 N ATOM 512 CA ASP A 35 -19.839 -4.859 1.574 1.00 0.00 C ATOM 513 C ASP A 35 -18.346 -4.933 1.876 1.00 0.00 C ATOM 514 O ASP A 35 -17.514 -4.792 0.979 1.00 0.00 O ATOM 515 CB ASP A 35 -20.221 -3.433 1.175 1.00 0.00 C ATOM 516 CG ASP A 35 -21.412 -3.393 0.237 1.00 0.00 C ATOM 517 OD1 ASP A 35 -22.525 -3.750 0.676 1.00 0.00 O ATOM 518 OD2 ASP A 35 -21.230 -3.007 -0.937 1.00 0.00 O ATOM 0 H ASP A 35 -20.889 -4.540 3.361 1.00 0.00 H new ATOM 0 HA ASP A 35 -20.057 -5.531 0.744 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.449 -2.857 2.072 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.368 -2.952 0.695 1.00 0.00 H new ATOM 523 N ILE A 36 -18.014 -5.156 3.143 1.00 0.00 N ATOM 524 CA ILE A 36 -16.622 -5.248 3.563 1.00 0.00 C ATOM 525 C ILE A 36 -15.899 -6.372 2.827 1.00 0.00 C ATOM 526 O ILE A 36 -14.898 -6.156 2.142 1.00 0.00 O ATOM 527 CB ILE A 36 -16.505 -5.486 5.080 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.422 -4.152 5.823 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.291 -6.348 5.390 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.245 -4.301 7.318 1.00 0.00 C ATOM 0 H ILE A 36 -18.691 -5.276 3.897 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.155 -4.295 3.316 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.396 -6.014 5.419 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.589 -3.574 5.423 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.329 -3.580 5.628 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.223 -6.507 6.466 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.390 -7.310 4.887 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.389 -5.846 5.039 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.194 -3.314 7.778 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.090 -4.851 7.731 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.323 -4.845 7.523 1.00 0.00 H new ATOM 542 N PRO A 37 -16.418 -7.600 2.967 1.00 0.00 N ATOM 543 CA PRO A 37 -15.839 -8.782 2.322 1.00 0.00 C ATOM 544 C PRO A 37 -16.031 -8.769 0.808 1.00 0.00 C ATOM 545 O PRO A 37 -15.203 -9.291 0.065 1.00 0.00 O ATOM 546 CB PRO A 37 -16.615 -9.944 2.948 1.00 0.00 C ATOM 547 CG PRO A 37 -17.913 -9.348 3.370 1.00 0.00 C ATOM 548 CD PRO A 37 -17.608 -7.931 3.768 1.00 0.00 C ATOM 0 HA PRO A 37 -14.761 -8.841 2.472 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.764 -10.752 2.232 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -16.078 -10.366 3.798 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.639 -9.377 2.557 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.345 -9.903 4.203 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.440 -7.263 3.546 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.409 -7.848 4.836 1.00 0.00 H new ATOM 556 N GLN A 38 -17.128 -8.166 0.362 1.00 0.00 N ATOM 557 CA GLN A 38 -17.427 -8.084 -1.063 1.00 0.00 C ATOM 558 C GLN A 38 -16.448 -7.156 -1.773 1.00 0.00 C ATOM 559 O GLN A 38 -16.039 -7.416 -2.905 1.00 0.00 O ATOM 560 CB GLN A 38 -18.860 -7.594 -1.277 1.00 0.00 C ATOM 561 CG GLN A 38 -19.253 -7.483 -2.742 1.00 0.00 C ATOM 562 CD GLN A 38 -20.520 -6.676 -2.947 1.00 0.00 C ATOM 563 OE1 GLN A 38 -21.440 -6.723 -2.129 1.00 0.00 O ATOM 564 NE2 GLN A 38 -20.576 -5.930 -4.044 1.00 0.00 N ATOM 0 H GLN A 38 -17.824 -7.728 0.966 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.324 -9.083 -1.488 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.547 -8.276 -0.776 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -18.976 -6.619 -0.803 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -18.438 -7.020 -3.299 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -19.393 -8.483 -3.153 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -19.791 -5.921 -4.695 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -21.404 -5.366 -4.236 1.00 0.00 H new ATOM 573 N LEU A 39 -16.075 -6.073 -1.101 1.00 0.00 N ATOM 574 CA LEU A 39 -15.143 -5.103 -1.668 1.00 0.00 C ATOM 575 C LEU A 39 -13.705 -5.600 -1.554 1.00 0.00 C ATOM 576 O LEU A 39 -12.938 -5.534 -2.513 1.00 0.00 O ATOM 577 CB LEU A 39 -15.286 -3.754 -0.961 1.00 0.00 C ATOM 578 CG LEU A 39 -16.649 -3.073 -1.086 1.00 0.00 C ATOM 579 CD1 LEU A 39 -16.835 -2.046 0.020 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.795 -2.419 -2.453 1.00 0.00 C ATOM 0 H LEU A 39 -16.403 -5.844 -0.163 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.383 -4.979 -2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.069 -3.896 0.098 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.527 -3.078 -1.354 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.424 -3.832 -0.984 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.811 -1.571 -0.085 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -16.774 -2.540 0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.054 -1.289 -0.051 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.771 -1.939 -2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -16.013 -1.671 -2.584 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.706 -3.178 -3.231 1.00 0.00 H new ATOM 592 N SER A 40 -13.349 -6.100 -0.375 1.00 0.00 N ATOM 593 CA SER A 40 -12.004 -6.608 -0.135 1.00 0.00 C ATOM 594 C SER A 40 -11.608 -7.625 -1.202 1.00 0.00 C ATOM 595 O SER A 40 -10.423 -7.852 -1.448 1.00 0.00 O ATOM 596 CB SER A 40 -11.916 -7.247 1.253 1.00 0.00 C ATOM 597 OG SER A 40 -10.609 -7.129 1.787 1.00 0.00 O ATOM 0 H SER A 40 -13.974 -6.164 0.429 1.00 0.00 H new ATOM 0 HA SER A 40 -11.312 -5.768 -0.184 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.630 -6.769 1.923 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.193 -8.299 1.190 1.00 0.00 H new ATOM 0 HG SER A 40 -10.066 -7.890 1.494 1.00 0.00 H new ATOM 603 N GLN A 41 -12.608 -8.233 -1.830 1.00 0.00 N ATOM 604 CA GLN A 41 -12.366 -9.226 -2.870 1.00 0.00 C ATOM 605 C GLN A 41 -11.900 -8.561 -4.160 1.00 0.00 C ATOM 606 O GLN A 41 -10.932 -8.999 -4.782 1.00 0.00 O ATOM 607 CB GLN A 41 -13.633 -10.043 -3.131 1.00 0.00 C ATOM 608 CG GLN A 41 -14.424 -9.568 -4.339 1.00 0.00 C ATOM 609 CD GLN A 41 -15.701 -10.358 -4.548 1.00 0.00 C ATOM 610 OE1 GLN A 41 -16.140 -11.094 -3.665 1.00 0.00 O ATOM 611 NE2 GLN A 41 -16.305 -10.208 -5.720 1.00 0.00 N ATOM 0 H GLN A 41 -13.594 -8.056 -1.637 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.578 -9.894 -2.522 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -13.358 -11.088 -3.275 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.272 -10.000 -2.249 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -14.670 -8.513 -4.216 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.802 -9.648 -5.230 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -15.906 -9.587 -6.424 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -17.169 -10.714 -5.917 1.00 0.00 H new ATOM 620 N ALA A 42 -12.596 -7.502 -4.558 1.00 0.00 N ATOM 621 CA ALA A 42 -12.253 -6.775 -5.774 1.00 0.00 C ATOM 622 C ALA A 42 -10.979 -5.957 -5.584 1.00 0.00 C ATOM 623 O ALA A 42 -10.155 -5.853 -6.493 1.00 0.00 O ATOM 624 CB ALA A 42 -13.404 -5.872 -6.192 1.00 0.00 C ATOM 0 H ALA A 42 -13.401 -7.128 -4.056 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.072 -7.504 -6.564 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.134 -5.335 -7.101 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.292 -6.477 -6.378 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.612 -5.156 -5.397 1.00 0.00 H new ATOM 630 N SER A 43 -10.825 -5.377 -4.398 1.00 0.00 N ATOM 631 CA SER A 43 -9.654 -4.565 -4.091 1.00 0.00 C ATOM 632 C SER A 43 -8.415 -5.439 -3.926 1.00 0.00 C ATOM 633 O SER A 43 -7.287 -4.944 -3.932 1.00 0.00 O ATOM 634 CB SER A 43 -9.892 -3.752 -2.817 1.00 0.00 C ATOM 635 OG SER A 43 -9.814 -4.573 -1.665 1.00 0.00 O ATOM 0 H SER A 43 -11.497 -5.454 -3.634 1.00 0.00 H new ATOM 0 HA SER A 43 -9.487 -3.882 -4.924 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.153 -2.953 -2.749 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.872 -3.277 -2.863 1.00 0.00 H new ATOM 0 HG SER A 43 -9.968 -4.029 -0.865 1.00 0.00 H new ATOM 641 N ARG A 44 -8.633 -6.742 -3.778 1.00 0.00 N ATOM 642 CA ARG A 44 -7.534 -7.685 -3.610 1.00 0.00 C ATOM 643 C ARG A 44 -6.810 -7.446 -2.288 1.00 0.00 C ATOM 644 O ARG A 44 -5.607 -7.684 -2.176 1.00 0.00 O ATOM 645 CB ARG A 44 -6.547 -7.565 -4.773 1.00 0.00 C ATOM 646 CG ARG A 44 -7.218 -7.350 -6.120 1.00 0.00 C ATOM 647 CD ARG A 44 -7.792 -8.646 -6.671 1.00 0.00 C ATOM 648 NE ARG A 44 -6.781 -9.441 -7.363 1.00 0.00 N ATOM 649 CZ ARG A 44 -6.971 -10.700 -7.744 1.00 0.00 C ATOM 650 NH1 ARG A 44 -8.127 -11.302 -7.502 1.00 0.00 N ATOM 651 NH2 ARG A 44 -6.003 -11.357 -8.368 1.00 0.00 N ATOM 0 H ARG A 44 -9.560 -7.168 -3.771 1.00 0.00 H new ATOM 0 HA ARG A 44 -7.951 -8.692 -3.600 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.868 -6.735 -4.578 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.940 -8.469 -4.819 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -8.014 -6.613 -6.017 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.495 -6.942 -6.826 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.217 -9.230 -5.855 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.607 -8.418 -7.358 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.880 -9.007 -7.565 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -8.873 -10.799 -7.022 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -8.270 -12.268 -7.796 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.113 -10.896 -8.556 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.149 -12.323 -8.660 1.00 0.00 H new ATOM 665 N LEU A 45 -7.550 -6.976 -1.290 1.00 0.00 N ATOM 666 CA LEU A 45 -6.979 -6.705 0.024 1.00 0.00 C ATOM 667 C LEU A 45 -7.675 -7.531 1.101 1.00 0.00 C ATOM 668 O LEU A 45 -8.646 -8.236 0.826 1.00 0.00 O ATOM 669 CB LEU A 45 -7.093 -5.215 0.355 1.00 0.00 C ATOM 670 CG LEU A 45 -6.622 -4.249 -0.734 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.126 -2.842 -0.453 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.104 -4.263 -0.840 1.00 0.00 C ATOM 0 H LEU A 45 -8.547 -6.775 -1.366 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.926 -6.986 -0.000 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.135 -4.993 0.584 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.518 -5.019 1.260 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.035 -4.577 -1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.781 -2.169 -1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.216 -2.844 -0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.743 -2.504 0.510 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.787 -3.570 -1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.670 -3.960 0.113 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.766 -5.269 -1.089 1.00 0.00 H new ATOM 684 N SER A 46 -7.174 -7.436 2.329 1.00 0.00 N ATOM 685 CA SER A 46 -7.747 -8.175 3.448 1.00 0.00 C ATOM 686 C SER A 46 -8.929 -7.420 4.050 1.00 0.00 C ATOM 687 O SER A 46 -9.214 -6.285 3.668 1.00 0.00 O ATOM 688 CB SER A 46 -6.685 -8.422 4.521 1.00 0.00 C ATOM 689 OG SER A 46 -6.944 -9.623 5.227 1.00 0.00 O ATOM 0 H SER A 46 -6.373 -6.855 2.574 1.00 0.00 H new ATOM 0 HA SER A 46 -8.104 -9.134 3.073 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.700 -8.474 4.057 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.665 -7.584 5.218 1.00 0.00 H new ATOM 0 HG SER A 46 -6.251 -9.759 5.906 1.00 0.00 H new ATOM 695 N THR A 47 -9.612 -8.059 4.994 1.00 0.00 N ATOM 696 CA THR A 47 -10.762 -7.450 5.649 1.00 0.00 C ATOM 697 C THR A 47 -10.360 -6.191 6.409 1.00 0.00 C ATOM 698 O THR A 47 -11.103 -5.211 6.440 1.00 0.00 O ATOM 699 CB THR A 47 -11.438 -8.432 6.626 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.270 -9.777 6.163 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.919 -8.120 6.768 1.00 0.00 C ATOM 0 H THR A 47 -9.388 -8.999 5.322 1.00 0.00 H new ATOM 0 HA THR A 47 -11.469 -7.186 4.863 1.00 0.00 H new ATOM 0 HB THR A 47 -10.965 -8.323 7.602 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.701 -10.395 6.790 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.375 -8.826 7.462 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.042 -7.106 7.148 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.403 -8.204 5.795 1.00 0.00 H new ATOM 709 N GLN A 48 -9.180 -6.226 7.021 1.00 0.00 N ATOM 710 CA GLN A 48 -8.680 -5.087 7.781 1.00 0.00 C ATOM 711 C GLN A 48 -8.230 -3.967 6.850 1.00 0.00 C ATOM 712 O GLN A 48 -8.409 -2.788 7.151 1.00 0.00 O ATOM 713 CB GLN A 48 -7.520 -5.517 8.680 1.00 0.00 C ATOM 714 CG GLN A 48 -7.016 -4.411 9.593 1.00 0.00 C ATOM 715 CD GLN A 48 -7.794 -4.324 10.890 1.00 0.00 C ATOM 716 OE1 GLN A 48 -7.703 -5.207 11.744 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.569 -3.256 11.046 1.00 0.00 N ATOM 0 H GLN A 48 -8.553 -7.031 7.005 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.493 -4.712 8.403 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.838 -6.363 9.289 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.697 -5.865 8.056 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.963 -4.582 9.816 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.080 -3.457 9.071 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.615 -2.548 10.313 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.118 -3.144 11.899 1.00 0.00 H new ATOM 726 N GLN A 49 -7.644 -4.345 5.718 1.00 0.00 N ATOM 727 CA GLN A 49 -7.167 -3.371 4.743 1.00 0.00 C ATOM 728 C GLN A 49 -8.285 -2.419 4.333 1.00 0.00 C ATOM 729 O GLN A 49 -8.115 -1.200 4.350 1.00 0.00 O ATOM 730 CB GLN A 49 -6.609 -4.083 3.509 1.00 0.00 C ATOM 731 CG GLN A 49 -5.270 -4.762 3.752 1.00 0.00 C ATOM 732 CD GLN A 49 -4.170 -3.776 4.093 1.00 0.00 C ATOM 733 OE1 GLN A 49 -4.051 -3.332 5.235 1.00 0.00 O ATOM 734 NE2 GLN A 49 -3.358 -3.430 3.102 1.00 0.00 N ATOM 0 H GLN A 49 -7.488 -5.318 5.454 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.371 -2.789 5.208 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.330 -4.829 3.173 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.499 -3.360 2.701 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.373 -5.481 4.565 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.986 -5.325 2.863 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.494 -3.823 2.171 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.598 -2.771 3.272 1.00 0.00 H new ATOM 743 N VAL A 50 -9.430 -2.983 3.962 1.00 0.00 N ATOM 744 CA VAL A 50 -10.578 -2.184 3.548 1.00 0.00 C ATOM 745 C VAL A 50 -11.075 -1.305 4.689 1.00 0.00 C ATOM 746 O VAL A 50 -11.354 -0.120 4.499 1.00 0.00 O ATOM 747 CB VAL A 50 -11.735 -3.076 3.059 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.006 -2.258 2.893 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.361 -3.765 1.755 1.00 0.00 C ATOM 0 H VAL A 50 -9.588 -3.990 3.940 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.244 -1.552 2.725 1.00 0.00 H new ATOM 0 HB VAL A 50 -11.921 -3.844 3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.812 -2.905 2.547 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.281 -1.815 3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.837 -1.467 2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.189 -4.391 1.424 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.147 -3.014 0.995 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.478 -4.385 1.911 1.00 0.00 H new ATOM 759 N LEU A 51 -11.187 -1.891 5.875 1.00 0.00 N ATOM 760 CA LEU A 51 -11.652 -1.161 7.050 1.00 0.00 C ATOM 761 C LEU A 51 -10.764 0.048 7.325 1.00 0.00 C ATOM 762 O LEU A 51 -11.227 1.067 7.839 1.00 0.00 O ATOM 763 CB LEU A 51 -11.673 -2.082 8.272 1.00 0.00 C ATOM 764 CG LEU A 51 -12.927 -2.941 8.442 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.685 -4.040 9.464 1.00 0.00 C ATOM 766 CD2 LEU A 51 -14.112 -2.080 8.851 1.00 0.00 C ATOM 0 H LEU A 51 -10.962 -2.870 6.049 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.664 -0.808 6.852 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.808 -2.743 8.219 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.552 -1.470 9.166 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.158 -3.408 7.484 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.588 -4.641 9.572 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.864 -4.674 9.129 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.429 -3.593 10.425 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.995 -2.708 8.967 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.892 -1.584 9.796 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.299 -1.330 8.083 1.00 0.00 H new ATOM 778 N ASP A 52 -9.486 -0.071 6.980 1.00 0.00 N ATOM 779 CA ASP A 52 -8.533 1.013 7.187 1.00 0.00 C ATOM 780 C ASP A 52 -8.638 2.048 6.071 1.00 0.00 C ATOM 781 O ASP A 52 -8.448 3.243 6.300 1.00 0.00 O ATOM 782 CB ASP A 52 -7.109 0.462 7.257 1.00 0.00 C ATOM 783 CG ASP A 52 -6.169 1.382 8.011 1.00 0.00 C ATOM 784 OD1 ASP A 52 -5.824 2.453 7.467 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.777 1.033 9.144 1.00 0.00 O ATOM 0 H ASP A 52 -9.086 -0.908 6.556 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.772 1.499 8.133 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.124 -0.514 7.742 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.731 0.310 6.246 1.00 0.00 H new ATOM 790 N TRP A 53 -8.937 1.581 4.865 1.00 0.00 N ATOM 791 CA TRP A 53 -9.065 2.467 3.713 1.00 0.00 C ATOM 792 C TRP A 53 -10.173 3.491 3.934 1.00 0.00 C ATOM 793 O TRP A 53 -9.933 4.699 3.892 1.00 0.00 O ATOM 794 CB TRP A 53 -9.349 1.655 2.448 1.00 0.00 C ATOM 795 CG TRP A 53 -9.069 2.408 1.183 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.915 2.383 0.453 1.00 0.00 C ATOM 797 CD2 TRP A 53 -9.958 3.299 0.501 1.00 0.00 C ATOM 798 NE1 TRP A 53 -8.034 3.204 -0.642 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.279 3.778 -0.635 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.263 3.738 0.740 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.861 4.673 -1.529 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.840 4.627 -0.148 1.00 0.00 C ATOM 803 CH2 TRP A 53 -11.139 5.087 -1.271 1.00 0.00 C ATOM 0 H TRP A 53 -9.095 0.595 4.659 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.122 3.000 3.590 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.745 0.748 2.464 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.393 1.342 2.453 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.038 1.803 0.700 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.313 3.361 -1.346 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.811 3.389 1.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.322 5.028 -2.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.848 4.973 0.027 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.617 5.782 -1.946 1.00 0.00 H new ATOM 814 N PHE A 54 -11.386 3.002 4.169 1.00 0.00 N ATOM 815 CA PHE A 54 -12.531 3.877 4.396 1.00 0.00 C ATOM 816 C PHE A 54 -12.284 4.800 5.585 1.00 0.00 C ATOM 817 O PHE A 54 -12.589 5.992 5.533 1.00 0.00 O ATOM 818 CB PHE A 54 -13.794 3.046 4.634 1.00 0.00 C ATOM 819 CG PHE A 54 -14.443 2.563 3.369 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.795 1.655 2.546 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.698 3.017 3.001 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.389 1.208 1.381 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.298 2.574 1.837 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.642 1.670 1.025 1.00 0.00 C ATOM 0 H PHE A 54 -11.602 2.006 4.207 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.670 4.491 3.506 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.541 2.186 5.254 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.512 3.644 5.195 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.815 1.293 2.818 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.215 3.726 3.631 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.875 0.499 0.750 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -17.279 2.934 1.563 1.00 0.00 H new ATOM 0 HZ PHE A 54 -16.107 1.325 0.114 1.00 0.00 H new ATOM 834 N ASP A 55 -11.731 4.240 6.655 1.00 0.00 N ATOM 835 CA ASP A 55 -11.441 5.012 7.859 1.00 0.00 C ATOM 836 C ASP A 55 -10.752 6.327 7.507 1.00 0.00 C ATOM 837 O ASP A 55 -11.048 7.370 8.091 1.00 0.00 O ATOM 838 CB ASP A 55 -10.563 4.202 8.812 1.00 0.00 C ATOM 839 CG ASP A 55 -10.271 4.942 10.102 1.00 0.00 C ATOM 840 OD1 ASP A 55 -9.307 5.736 10.127 1.00 0.00 O ATOM 841 OD2 ASP A 55 -11.008 4.728 11.088 1.00 0.00 O ATOM 0 H ASP A 55 -11.474 3.255 6.714 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.386 5.237 8.353 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.057 3.258 9.042 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.623 3.958 8.316 1.00 0.00 H new ATOM 846 N SER A 56 -9.830 6.270 6.551 1.00 0.00 N ATOM 847 CA SER A 56 -9.095 7.455 6.126 1.00 0.00 C ATOM 848 C SER A 56 -10.010 8.424 5.383 1.00 0.00 C ATOM 849 O SER A 56 -9.801 9.638 5.411 1.00 0.00 O ATOM 850 CB SER A 56 -7.920 7.058 5.229 1.00 0.00 C ATOM 851 OG SER A 56 -6.762 6.783 6.000 1.00 0.00 O ATOM 0 H SER A 56 -9.574 5.415 6.056 1.00 0.00 H new ATOM 0 HA SER A 56 -8.712 7.953 7.017 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.187 6.180 4.641 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.709 7.861 4.523 1.00 0.00 H new ATOM 0 HG SER A 56 -6.025 6.530 5.405 1.00 0.00 H new