USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot -61:sc= 1.17 USER MOD Set 1.2: A 60 GLN : amide:sc= -1.39 K(o=-0.22,f=-1.4!) USER MOD Set 2.1: A 30 ASN : amide:sc= -0.739 K(o=-0.71,f=-1.3) USER MOD Set 2.2: A 68 HIS : no HD1:sc= 0.0311 K(o=-0.71,f=-5.3) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -1.13 X(o=-1.1,f=-1.3) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -63:sc= 0.686 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -80:sc= 0.833 USER MOD Single : A 35 CYS SG : rot 180:sc= 0.0469 USER MOD Single : A 36 SER OG : rot 32:sc= 1.21 USER MOD Single : A 37 ASN : amide:sc= -0.944 K(o=-0.94,f=-6.3!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0714) USER MOD Single : A 62 HIS : no HD1:sc= -9.63! C(o=-9.6!,f=-13!) USER MOD Single : A 64 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0133) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -1.075 -8.963 -6.417 1.00 0.00 N ATOM 177 CA CYS A 12 -0.235 -9.261 -7.575 1.00 0.00 C ATOM 178 C CYS A 12 0.777 -10.350 -7.235 1.00 0.00 C ATOM 179 O CYS A 12 0.801 -10.872 -6.120 1.00 0.00 O ATOM 180 CB CYS A 12 0.534 -8.016 -8.017 1.00 0.00 C ATOM 181 SG CYS A 12 -0.626 -6.680 -8.404 1.00 0.00 S ATOM 0 HA CYS A 12 -0.890 -9.598 -8.379 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.216 -7.700 -7.228 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.143 -8.245 -8.891 1.00 0.00 H new ATOM 186 N PHE A 13 1.624 -10.671 -8.209 1.00 0.00 N ATOM 187 CA PHE A 13 2.656 -11.684 -8.008 1.00 0.00 C ATOM 188 C PHE A 13 4.000 -11.001 -7.785 1.00 0.00 C ATOM 189 O PHE A 13 4.773 -11.381 -6.904 1.00 0.00 O ATOM 190 CB PHE A 13 2.758 -12.603 -9.231 1.00 0.00 C ATOM 191 CG PHE A 13 3.015 -14.024 -8.783 1.00 0.00 C ATOM 192 CD1 PHE A 13 1.943 -14.844 -8.411 1.00 0.00 C ATOM 193 CD2 PHE A 13 4.324 -14.518 -8.737 1.00 0.00 C ATOM 194 CE1 PHE A 13 2.180 -16.160 -7.995 1.00 0.00 C ATOM 195 CE2 PHE A 13 4.561 -15.834 -8.321 1.00 0.00 C ATOM 196 CZ PHE A 13 3.489 -16.654 -7.950 1.00 0.00 C ATOM 0 H PHE A 13 1.617 -10.249 -9.137 1.00 0.00 H new ATOM 0 HA PHE A 13 2.389 -12.283 -7.137 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.836 -12.556 -9.811 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.563 -12.267 -9.884 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.933 -14.462 -8.445 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.151 -13.884 -9.022 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.353 -16.793 -7.709 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.571 -16.216 -8.286 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.672 -17.669 -7.629 1.00 0.00 H new ATOM 206 N SER A 14 4.258 -9.979 -8.594 1.00 0.00 N ATOM 207 CA SER A 14 5.502 -9.226 -8.489 1.00 0.00 C ATOM 208 C SER A 14 5.220 -7.842 -7.915 1.00 0.00 C ATOM 209 O SER A 14 4.535 -7.027 -8.533 1.00 0.00 O ATOM 210 CB SER A 14 6.151 -9.071 -9.863 1.00 0.00 C ATOM 211 OG SER A 14 7.565 -9.032 -9.714 1.00 0.00 O ATOM 0 H SER A 14 3.626 -9.654 -9.326 1.00 0.00 H new ATOM 0 HA SER A 14 6.180 -9.770 -7.831 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.865 -9.901 -10.509 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.799 -8.158 -10.343 1.00 0.00 H new ATOM 0 HG SER A 14 7.984 -8.934 -10.594 1.00 0.00 H new ATOM 217 N PHE A 15 5.743 -7.588 -6.721 1.00 0.00 N ATOM 218 CA PHE A 15 5.526 -6.299 -6.069 1.00 0.00 C ATOM 219 C PHE A 15 6.667 -5.343 -6.387 1.00 0.00 C ATOM 220 O PHE A 15 7.629 -5.703 -7.067 1.00 0.00 O ATOM 221 CB PHE A 15 5.427 -6.478 -4.545 1.00 0.00 C ATOM 222 CG PHE A 15 4.064 -7.029 -4.128 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.237 -7.718 -5.038 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.635 -6.852 -2.806 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.000 -8.219 -4.623 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.395 -7.354 -2.394 1.00 0.00 C ATOM 227 CZ PHE A 15 1.577 -8.037 -3.301 1.00 0.00 C ATOM 0 H PHE A 15 6.313 -8.246 -6.190 1.00 0.00 H new ATOM 0 HA PHE A 15 4.591 -5.883 -6.445 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.212 -7.154 -4.206 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.598 -5.520 -4.054 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.560 -7.859 -6.059 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.263 -6.326 -2.102 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.370 -8.747 -5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.069 -7.214 -1.374 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.620 -8.423 -2.981 1.00 0.00 H new ATOM 237 N ALA A 16 6.550 -4.117 -5.889 1.00 0.00 N ATOM 238 CA ALA A 16 7.578 -3.108 -6.123 1.00 0.00 C ATOM 239 C ALA A 16 8.668 -3.206 -5.056 1.00 0.00 C ATOM 240 O ALA A 16 8.971 -2.238 -4.357 1.00 0.00 O ATOM 241 CB ALA A 16 6.964 -1.705 -6.100 1.00 0.00 C ATOM 0 H ALA A 16 5.761 -3.799 -5.326 1.00 0.00 H new ATOM 0 HA ALA A 16 8.018 -3.288 -7.104 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.744 -0.964 -6.276 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.206 -1.627 -6.879 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.505 -1.525 -5.128 1.00 0.00 H new ATOM 247 N GLU A 17 9.260 -4.391 -4.942 1.00 0.00 N ATOM 248 CA GLU A 17 10.318 -4.609 -3.959 1.00 0.00 C ATOM 249 C GLU A 17 11.692 -4.466 -4.611 1.00 0.00 C ATOM 250 O GLU A 17 12.624 -5.212 -4.308 1.00 0.00 O ATOM 251 CB GLU A 17 10.193 -6.004 -3.342 1.00 0.00 C ATOM 252 CG GLU A 17 8.889 -6.094 -2.548 1.00 0.00 C ATOM 253 CD GLU A 17 8.529 -7.558 -2.322 1.00 0.00 C ATOM 254 OE1 GLU A 17 9.426 -8.331 -2.031 1.00 0.00 O ATOM 255 OE2 GLU A 17 7.359 -7.885 -2.443 1.00 0.00 O ATOM 0 H GLU A 17 9.030 -5.206 -5.510 1.00 0.00 H new ATOM 0 HA GLU A 17 10.213 -3.858 -3.176 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.208 -6.762 -4.125 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.043 -6.203 -2.690 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.998 -5.584 -1.591 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.087 -5.591 -3.088 1.00 0.00 H new ATOM 262 N GLN A 18 11.806 -3.492 -5.511 1.00 0.00 N ATOM 263 CA GLN A 18 13.066 -3.247 -6.206 1.00 0.00 C ATOM 264 C GLN A 18 13.432 -1.768 -6.117 1.00 0.00 C ATOM 265 O GLN A 18 12.747 -0.987 -5.459 1.00 0.00 O ATOM 266 CB GLN A 18 12.950 -3.652 -7.678 1.00 0.00 C ATOM 267 CG GLN A 18 13.249 -5.146 -7.821 1.00 0.00 C ATOM 268 CD GLN A 18 12.037 -5.953 -7.368 1.00 0.00 C ATOM 269 OE1 GLN A 18 12.153 -6.840 -6.523 1.00 0.00 O ATOM 270 NE2 GLN A 18 10.867 -5.695 -7.886 1.00 0.00 N ATOM 0 H GLN A 18 11.047 -2.864 -5.774 1.00 0.00 H new ATOM 0 HA GLN A 18 13.844 -3.844 -5.731 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.948 -3.434 -8.049 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.647 -3.071 -8.282 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.490 -5.382 -8.858 1.00 0.00 H new ATOM 0 HG3 GLN A 18 14.121 -5.412 -7.223 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.770 -4.960 -8.586 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.049 -6.228 -7.590 1.00 0.00 H new ATOM 279 N GLU A 19 14.521 -1.392 -6.783 1.00 0.00 N ATOM 280 CA GLU A 19 14.969 0.001 -6.766 1.00 0.00 C ATOM 281 C GLU A 19 14.023 0.883 -7.585 1.00 0.00 C ATOM 282 O GLU A 19 14.400 1.437 -8.618 1.00 0.00 O ATOM 283 CB GLU A 19 16.387 0.108 -7.337 1.00 0.00 C ATOM 284 CG GLU A 19 16.431 -0.528 -8.731 1.00 0.00 C ATOM 285 CD GLU A 19 17.348 0.287 -9.637 1.00 0.00 C ATOM 286 OE1 GLU A 19 16.864 1.228 -10.245 1.00 0.00 O ATOM 287 OE2 GLU A 19 18.521 -0.042 -9.711 1.00 0.00 O ATOM 0 H GLU A 19 15.104 -2.022 -7.335 1.00 0.00 H new ATOM 0 HA GLU A 19 14.968 0.345 -5.732 1.00 0.00 H new ATOM 0 HB2 GLU A 19 16.689 1.154 -7.394 1.00 0.00 H new ATOM 0 HB3 GLU A 19 17.095 -0.392 -6.676 1.00 0.00 H new ATOM 0 HG2 GLU A 19 16.790 -1.555 -8.662 1.00 0.00 H new ATOM 0 HG3 GLU A 19 15.428 -0.569 -9.155 1.00 0.00 H new ATOM 294 N ILE A 20 12.786 1.007 -7.108 1.00 0.00 N ATOM 295 CA ILE A 20 11.790 1.826 -7.796 1.00 0.00 C ATOM 296 C ILE A 20 11.638 3.191 -7.092 1.00 0.00 C ATOM 297 O ILE A 20 11.058 3.269 -6.009 1.00 0.00 O ATOM 298 CB ILE A 20 10.434 1.097 -7.834 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.413 1.943 -8.608 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.922 0.841 -6.408 1.00 0.00 C ATOM 301 CD1 ILE A 20 8.392 1.024 -9.281 1.00 0.00 C ATOM 0 H ILE A 20 12.452 0.556 -6.257 1.00 0.00 H new ATOM 0 HA ILE A 20 12.127 1.995 -8.819 1.00 0.00 H new ATOM 0 HB ILE A 20 10.566 0.138 -8.335 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.907 2.631 -7.931 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.921 2.550 -9.358 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.963 0.325 -6.453 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.641 0.224 -5.869 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.799 1.792 -5.890 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.668 1.625 -9.830 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.905 0.354 -9.971 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.875 0.437 -8.522 1.00 0.00 H new ATOM 313 N PRO A 21 12.155 4.285 -7.682 1.00 0.00 N ATOM 314 CA PRO A 21 12.050 5.620 -7.068 1.00 0.00 C ATOM 315 C PRO A 21 10.752 6.334 -7.440 1.00 0.00 C ATOM 316 O PRO A 21 9.927 5.804 -8.186 1.00 0.00 O ATOM 317 CB PRO A 21 13.246 6.344 -7.672 1.00 0.00 C ATOM 318 CG PRO A 21 13.579 5.641 -8.987 1.00 0.00 C ATOM 319 CD PRO A 21 12.873 4.281 -8.977 1.00 0.00 C ATOM 0 HA PRO A 21 12.043 5.582 -5.979 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.013 7.395 -7.845 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.098 6.314 -6.993 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.247 6.239 -9.836 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.656 5.512 -9.090 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.187 4.177 -9.818 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.584 3.457 -9.041 1.00 0.00 H new ATOM 327 N LEU A 22 10.585 7.548 -6.921 1.00 0.00 N ATOM 328 CA LEU A 22 9.386 8.331 -7.215 1.00 0.00 C ATOM 329 C LEU A 22 9.309 8.645 -8.704 1.00 0.00 C ATOM 330 O LEU A 22 8.224 8.815 -9.259 1.00 0.00 O ATOM 331 CB LEU A 22 9.382 9.643 -6.425 1.00 0.00 C ATOM 332 CG LEU A 22 8.896 9.539 -4.976 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.430 9.107 -4.961 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.732 8.507 -4.224 1.00 0.00 C ATOM 0 H LEU A 22 11.254 8.007 -6.303 1.00 0.00 H new ATOM 0 HA LEU A 22 8.521 7.736 -6.921 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.394 10.048 -6.422 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.752 10.361 -6.950 1.00 0.00 H new ATOM 0 HG LEU A 22 8.999 10.510 -4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.083 9.033 -3.930 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.828 9.843 -5.494 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.332 8.137 -5.448 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.383 8.437 -3.194 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.633 7.536 -4.708 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.779 8.811 -4.232 1.00 0.00 H new ATOM 346 N ARG A 23 10.470 8.708 -9.354 1.00 0.00 N ATOM 347 CA ARG A 23 10.513 8.987 -10.788 1.00 0.00 C ATOM 348 C ARG A 23 9.708 7.942 -11.568 1.00 0.00 C ATOM 349 O ARG A 23 9.291 8.186 -12.701 1.00 0.00 O ATOM 350 CB ARG A 23 11.958 8.979 -11.291 1.00 0.00 C ATOM 351 CG ARG A 23 12.538 10.392 -11.203 1.00 0.00 C ATOM 352 CD ARG A 23 12.212 11.160 -12.484 1.00 0.00 C ATOM 353 NE ARG A 23 13.031 10.679 -13.601 1.00 0.00 N ATOM 354 CZ ARG A 23 12.846 11.108 -14.858 1.00 0.00 C ATOM 355 NH1 ARG A 23 11.914 11.986 -15.147 1.00 0.00 N ATOM 356 NH2 ARG A 23 13.606 10.644 -15.812 1.00 0.00 N ATOM 0 H ARG A 23 11.382 8.572 -8.918 1.00 0.00 H new ATOM 0 HA ARG A 23 10.076 9.972 -10.949 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.558 8.291 -10.695 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.994 8.623 -12.321 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.124 10.913 -10.339 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.618 10.345 -11.060 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.155 11.043 -12.725 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.388 12.225 -12.330 1.00 0.00 H new ATOM 0 HE ARG A 23 13.765 9.996 -13.416 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.314 12.355 -14.409 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.790 12.299 -16.110 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.333 9.961 -15.598 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.473 10.964 -16.771 1.00 0.00 H new ATOM 370 N ALA A 24 9.491 6.777 -10.953 1.00 0.00 N ATOM 371 CA ALA A 24 8.734 5.713 -11.606 1.00 0.00 C ATOM 372 C ALA A 24 7.368 5.499 -10.938 1.00 0.00 C ATOM 373 O ALA A 24 6.628 4.587 -11.310 1.00 0.00 O ATOM 374 CB ALA A 24 9.518 4.400 -11.559 1.00 0.00 C ATOM 0 H ALA A 24 9.825 6.550 -10.016 1.00 0.00 H new ATOM 0 HA ALA A 24 8.574 6.017 -12.640 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.942 3.615 -12.049 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.471 4.526 -12.073 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.700 4.122 -10.521 1.00 0.00 H new ATOM 380 N ILE A 25 7.032 6.340 -9.955 1.00 0.00 N ATOM 381 CA ILE A 25 5.749 6.209 -9.266 1.00 0.00 C ATOM 382 C ILE A 25 5.093 7.581 -9.115 1.00 0.00 C ATOM 383 O ILE A 25 5.758 8.612 -9.209 1.00 0.00 O ATOM 384 CB ILE A 25 5.935 5.569 -7.886 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.811 4.312 -8.012 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.567 5.175 -7.323 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.083 3.725 -6.623 1.00 0.00 C ATOM 0 H ILE A 25 7.620 7.105 -9.624 1.00 0.00 H new ATOM 0 HA ILE A 25 5.104 5.564 -9.864 1.00 0.00 H new ATOM 0 HB ILE A 25 6.418 6.283 -7.219 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.312 3.572 -8.638 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.752 4.562 -8.502 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.695 4.719 -6.341 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.942 6.063 -7.232 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.089 4.462 -7.994 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.704 2.835 -6.720 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.600 4.464 -6.011 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.138 3.459 -6.149 1.00 0.00 H new ATOM 399 N LEU A 26 3.777 7.589 -8.909 1.00 0.00 N ATOM 400 CA LEU A 26 3.050 8.851 -8.782 1.00 0.00 C ATOM 401 C LEU A 26 2.242 8.930 -7.489 1.00 0.00 C ATOM 402 O LEU A 26 2.133 9.992 -6.877 1.00 0.00 O ATOM 403 CB LEU A 26 2.099 9.026 -9.963 1.00 0.00 C ATOM 404 CG LEU A 26 2.770 9.034 -11.336 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.722 9.307 -12.409 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.836 10.132 -11.375 1.00 0.00 C ATOM 0 H LEU A 26 3.200 6.752 -8.828 1.00 0.00 H new ATOM 0 HA LEU A 26 3.796 9.645 -8.766 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.363 8.223 -9.940 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.554 9.961 -9.836 1.00 0.00 H new ATOM 0 HG LEU A 26 3.237 8.066 -11.520 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.198 9.313 -13.389 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.960 8.528 -12.380 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.257 10.276 -12.225 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.316 10.139 -12.354 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.368 11.100 -11.193 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.584 9.940 -10.606 1.00 0.00 H new ATOM 418 N CYS A 27 1.651 7.809 -7.092 1.00 0.00 N ATOM 419 CA CYS A 27 0.828 7.785 -5.882 1.00 0.00 C ATOM 420 C CYS A 27 0.768 6.360 -5.317 1.00 0.00 C ATOM 421 O CYS A 27 0.973 5.386 -6.038 1.00 0.00 O ATOM 422 CB CYS A 27 -0.594 8.288 -6.240 1.00 0.00 C ATOM 423 SG CYS A 27 -1.775 8.014 -4.900 1.00 0.00 S ATOM 0 H CYS A 27 1.722 6.916 -7.580 1.00 0.00 H new ATOM 0 HA CYS A 27 1.263 8.434 -5.122 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.553 9.352 -6.473 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.942 7.778 -7.138 1.00 0.00 H new ATOM 428 N TYR A 28 0.461 6.248 -4.021 1.00 0.00 N ATOM 429 CA TYR A 28 0.351 4.935 -3.394 1.00 0.00 C ATOM 430 C TYR A 28 -0.992 4.791 -2.670 1.00 0.00 C ATOM 431 O TYR A 28 -1.620 5.776 -2.284 1.00 0.00 O ATOM 432 CB TYR A 28 1.552 4.664 -2.455 1.00 0.00 C ATOM 433 CG TYR A 28 1.241 4.917 -0.987 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.662 6.127 -0.585 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.537 3.932 -0.036 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.380 6.351 0.769 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.257 4.155 1.318 1.00 0.00 C ATOM 438 CZ TYR A 28 0.678 5.364 1.720 1.00 0.00 C ATOM 439 OH TYR A 28 0.400 5.587 3.055 1.00 0.00 O ATOM 0 H TYR A 28 0.288 7.037 -3.398 1.00 0.00 H new ATOM 0 HA TYR A 28 0.381 4.176 -4.175 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.873 3.630 -2.578 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.388 5.295 -2.756 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.433 6.887 -1.318 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.982 2.999 -0.348 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.067 7.284 1.080 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.487 3.395 2.050 1.00 0.00 H new ATOM 0 HH TYR A 28 0.667 4.804 3.580 1.00 0.00 H new ATOM 449 N ARG A 29 -1.412 3.545 -2.492 1.00 0.00 N ATOM 450 CA ARG A 29 -2.676 3.265 -1.811 1.00 0.00 C ATOM 451 C ARG A 29 -2.714 1.820 -1.323 1.00 0.00 C ATOM 452 O ARG A 29 -2.295 0.900 -2.026 1.00 0.00 O ATOM 453 CB ARG A 29 -3.868 3.512 -2.745 1.00 0.00 C ATOM 454 CG ARG A 29 -3.618 2.850 -4.106 1.00 0.00 C ATOM 455 CD ARG A 29 -4.903 2.184 -4.604 1.00 0.00 C ATOM 456 NE ARG A 29 -5.640 3.086 -5.493 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.843 2.766 -5.993 1.00 0.00 C ATOM 458 NH1 ARG A 29 -7.418 1.623 -5.705 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.453 3.609 -6.782 1.00 0.00 N ATOM 0 H ARG A 29 -0.904 2.718 -2.805 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.747 3.938 -0.957 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.778 3.112 -2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.022 4.583 -2.876 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.281 3.595 -4.827 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.824 2.109 -4.019 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.660 1.262 -5.132 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.529 1.909 -3.755 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.226 3.985 -5.739 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.950 0.957 -5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.333 1.400 -6.096 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.014 4.501 -7.013 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.368 3.376 -7.168 1.00 0.00 H new ATOM 473 N ASN A 30 -3.224 1.630 -0.108 1.00 0.00 N ATOM 474 CA ASN A 30 -3.318 0.291 0.470 1.00 0.00 C ATOM 475 C ASN A 30 -4.422 -0.506 -0.219 1.00 0.00 C ATOM 476 O ASN A 30 -5.307 0.063 -0.858 1.00 0.00 O ATOM 477 CB ASN A 30 -3.621 0.374 1.968 1.00 0.00 C ATOM 478 CG ASN A 30 -4.872 1.218 2.190 1.00 0.00 C ATOM 479 OD1 ASN A 30 -4.782 2.390 2.552 1.00 0.00 O ATOM 480 ND2 ASN A 30 -6.046 0.684 1.992 1.00 0.00 N ATOM 0 H ASN A 30 -3.575 2.378 0.490 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.361 -0.209 0.323 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.768 -0.626 2.376 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.775 0.813 2.497 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.890 1.239 2.137 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.120 -0.288 1.692 1.00 0.00 H new ATOM 487 N THR A 31 -4.364 -1.830 -0.084 1.00 0.00 N ATOM 488 CA THR A 31 -5.373 -2.684 -0.706 1.00 0.00 C ATOM 489 C THR A 31 -5.861 -3.755 0.273 1.00 0.00 C ATOM 490 O THR A 31 -5.765 -4.956 0.009 1.00 0.00 O ATOM 491 CB THR A 31 -4.802 -3.359 -1.961 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.788 -4.210 -2.527 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.565 -4.183 -1.594 1.00 0.00 C ATOM 0 H THR A 31 -3.644 -2.327 0.440 1.00 0.00 H new ATOM 0 HA THR A 31 -6.217 -2.054 -0.987 1.00 0.00 H new ATOM 0 HB THR A 31 -4.519 -2.594 -2.684 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.012 -4.920 -1.890 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.166 -4.659 -2.490 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.807 -3.529 -1.162 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.840 -4.949 -0.868 1.00 0.00 H new ATOM 501 N SER A 32 -6.405 -3.303 1.404 1.00 0.00 N ATOM 502 CA SER A 32 -6.929 -4.221 2.424 1.00 0.00 C ATOM 503 C SER A 32 -5.909 -5.300 2.784 1.00 0.00 C ATOM 504 O SER A 32 -4.793 -5.322 2.266 1.00 0.00 O ATOM 505 CB SER A 32 -8.198 -4.903 1.913 1.00 0.00 C ATOM 506 OG SER A 32 -9.317 -4.061 2.162 1.00 0.00 O ATOM 0 H SER A 32 -6.495 -2.314 1.639 1.00 0.00 H new ATOM 0 HA SER A 32 -7.147 -3.630 3.313 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.111 -5.106 0.846 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.334 -5.864 2.410 1.00 0.00 H new ATOM 0 HG SER A 32 -10.132 -4.495 1.834 1.00 0.00 H new ATOM 512 N SER A 33 -6.316 -6.207 3.669 1.00 0.00 N ATOM 513 CA SER A 33 -5.441 -7.300 4.083 1.00 0.00 C ATOM 514 C SER A 33 -5.838 -8.605 3.382 1.00 0.00 C ATOM 515 O SER A 33 -5.479 -9.694 3.830 1.00 0.00 O ATOM 516 CB SER A 33 -5.520 -7.506 5.595 1.00 0.00 C ATOM 517 OG SER A 33 -5.100 -6.317 6.252 1.00 0.00 O ATOM 0 H SER A 33 -7.236 -6.207 4.109 1.00 0.00 H new ATOM 0 HA SER A 33 -4.421 -7.034 3.804 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.540 -7.756 5.887 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.889 -8.343 5.893 1.00 0.00 H new ATOM 0 HG SER A 33 -4.121 -6.280 6.268 1.00 0.00 H new ATOM 523 N ILE A 34 -6.584 -8.486 2.278 1.00 0.00 N ATOM 524 CA ILE A 34 -7.025 -9.664 1.526 1.00 0.00 C ATOM 525 C ILE A 34 -5.831 -10.521 1.107 1.00 0.00 C ATOM 526 O ILE A 34 -5.838 -11.741 1.266 1.00 0.00 O ATOM 527 CB ILE A 34 -7.830 -9.245 0.273 1.00 0.00 C ATOM 528 CG1 ILE A 34 -8.108 -10.472 -0.620 1.00 0.00 C ATOM 529 CG2 ILE A 34 -7.051 -8.203 -0.542 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.557 -10.455 -1.089 1.00 0.00 C ATOM 0 H ILE A 34 -6.892 -7.595 1.889 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.669 -10.253 2.180 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.774 -8.814 0.607 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.438 -10.466 -1.480 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.907 -11.389 -0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.632 -7.919 -1.420 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.869 -7.322 0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.098 -8.627 -0.859 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.746 -11.324 -1.719 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.220 -10.483 -0.224 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.744 -9.546 -1.660 1.00 0.00 H new ATOM 542 N CYS A 35 -4.822 -9.872 0.543 1.00 0.00 N ATOM 543 CA CYS A 35 -3.636 -10.587 0.072 1.00 0.00 C ATOM 544 C CYS A 35 -3.053 -11.477 1.169 1.00 0.00 C ATOM 545 O CYS A 35 -2.802 -12.665 0.960 1.00 0.00 O ATOM 546 CB CYS A 35 -2.557 -9.606 -0.392 1.00 0.00 C ATOM 547 SG CYS A 35 -3.236 -8.475 -1.635 1.00 0.00 S ATOM 0 H CYS A 35 -4.796 -8.862 0.400 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.950 -11.210 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.180 -9.039 0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.712 -10.154 -0.810 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.311 -7.646 -2.019 1.00 0.00 H new ATOM 552 N SER A 36 -2.844 -10.887 2.337 1.00 0.00 N ATOM 553 CA SER A 36 -2.292 -11.627 3.469 1.00 0.00 C ATOM 554 C SER A 36 -2.456 -10.830 4.758 1.00 0.00 C ATOM 555 O SER A 36 -3.226 -11.202 5.644 1.00 0.00 O ATOM 556 CB SER A 36 -0.807 -11.914 3.247 1.00 0.00 C ATOM 557 OG SER A 36 -0.667 -13.124 2.513 1.00 0.00 O ATOM 0 H SER A 36 -3.046 -9.906 2.528 1.00 0.00 H new ATOM 0 HA SER A 36 -2.835 -12.568 3.552 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.343 -11.090 2.705 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.293 -11.995 4.205 1.00 0.00 H new ATOM 0 HG SER A 36 -1.425 -13.224 1.900 1.00 0.00 H new ATOM 563 N ASN A 37 -1.723 -9.726 4.850 1.00 0.00 N ATOM 564 CA ASN A 37 -1.789 -8.872 6.036 1.00 0.00 C ATOM 565 C ASN A 37 -1.535 -7.411 5.666 1.00 0.00 C ATOM 566 O ASN A 37 -2.239 -6.512 6.125 1.00 0.00 O ATOM 567 CB ASN A 37 -0.766 -9.315 7.094 1.00 0.00 C ATOM 568 CG ASN A 37 0.587 -9.601 6.448 1.00 0.00 C ATOM 569 OD1 ASN A 37 1.240 -8.701 5.922 1.00 0.00 O ATOM 570 ND2 ASN A 37 1.052 -10.816 6.470 1.00 0.00 N ATOM 0 H ASN A 37 -1.081 -9.401 4.127 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.792 -8.968 6.453 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.657 -8.537 7.850 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.127 -10.208 7.605 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.959 -11.023 6.051 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.510 -11.562 6.906 1.00 0.00 H new ATOM 577 N GLU A 38 -0.525 -7.184 4.830 1.00 0.00 N ATOM 578 CA GLU A 38 -0.192 -5.829 4.406 1.00 0.00 C ATOM 579 C GLU A 38 -0.205 -5.730 2.883 1.00 0.00 C ATOM 580 O GLU A 38 0.808 -5.959 2.223 1.00 0.00 O ATOM 581 CB GLU A 38 1.195 -5.433 4.919 1.00 0.00 C ATOM 582 CG GLU A 38 1.072 -4.856 6.331 1.00 0.00 C ATOM 583 CD GLU A 38 2.292 -5.255 7.154 1.00 0.00 C ATOM 584 OE1 GLU A 38 3.313 -4.599 7.020 1.00 0.00 O ATOM 585 OE2 GLU A 38 2.188 -6.210 7.906 1.00 0.00 O ATOM 0 H GLU A 38 0.071 -7.913 4.437 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.939 -5.153 4.821 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.853 -6.302 4.926 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.645 -4.697 4.252 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.991 -3.770 6.285 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.163 -5.224 6.807 1.00 0.00 H new ATOM 592 N GLY A 39 -1.367 -5.386 2.334 1.00 0.00 N ATOM 593 CA GLY A 39 -1.507 -5.257 0.886 1.00 0.00 C ATOM 594 C GLY A 39 -1.430 -3.793 0.469 1.00 0.00 C ATOM 595 O GLY A 39 -2.248 -2.972 0.884 1.00 0.00 O ATOM 0 H GLY A 39 -2.217 -5.193 2.863 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.722 -5.825 0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.459 -5.682 0.568 1.00 0.00 H new ATOM 599 N LEU A 40 -0.431 -3.473 -0.349 1.00 0.00 N ATOM 600 CA LEU A 40 -0.248 -2.099 -0.806 1.00 0.00 C ATOM 601 C LEU A 40 -0.216 -2.028 -2.330 1.00 0.00 C ATOM 602 O LEU A 40 0.096 -3.008 -3.007 1.00 0.00 O ATOM 603 CB LEU A 40 1.055 -1.532 -0.247 1.00 0.00 C ATOM 604 CG LEU A 40 1.409 -0.119 -0.705 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.353 0.856 -0.196 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.768 0.270 -0.127 1.00 0.00 C ATOM 0 H LEU A 40 0.256 -4.137 -0.705 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.091 -1.509 -0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.996 -1.538 0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.870 -2.200 -0.525 1.00 0.00 H new ATOM 0 HG LEU A 40 1.446 -0.085 -1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.603 1.866 -0.521 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.622 0.577 -0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.322 0.823 0.893 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.026 1.278 -0.451 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.723 0.239 0.962 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.527 -0.429 -0.479 1.00 0.00 H new ATOM 618 N ILE A 41 -0.541 -0.850 -2.854 1.00 0.00 N ATOM 619 CA ILE A 41 -0.549 -0.638 -4.297 1.00 0.00 C ATOM 620 C ILE A 41 -0.054 0.775 -4.614 1.00 0.00 C ATOM 621 O ILE A 41 -0.059 1.656 -3.756 1.00 0.00 O ATOM 622 CB ILE A 41 -1.967 -0.835 -4.855 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.410 -2.281 -4.599 1.00 0.00 C ATOM 624 CG2 ILE A 41 -1.991 -0.556 -6.365 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.854 -2.473 -5.069 1.00 0.00 C ATOM 0 H ILE A 41 -0.801 -0.031 -2.304 1.00 0.00 H new ATOM 0 HA ILE A 41 0.115 -1.364 -4.766 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.645 -0.141 -4.358 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.752 -2.971 -5.126 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.330 -2.513 -3.537 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.002 -0.700 -6.746 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.676 0.471 -6.550 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.312 -1.241 -6.872 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.163 -3.502 -4.885 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.508 -1.794 -4.522 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.921 -2.260 -6.136 1.00 0.00 H new ATOM 637 N PHE A 42 0.375 0.979 -5.858 1.00 0.00 N ATOM 638 CA PHE A 42 0.871 2.287 -6.276 1.00 0.00 C ATOM 639 C PHE A 42 0.301 2.681 -7.634 1.00 0.00 C ATOM 640 O PHE A 42 -0.464 1.938 -8.251 1.00 0.00 O ATOM 641 CB PHE A 42 2.393 2.280 -6.389 1.00 0.00 C ATOM 642 CG PHE A 42 3.029 2.359 -5.023 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.098 1.219 -4.217 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.588 3.565 -4.578 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.725 1.283 -2.972 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.211 3.631 -3.328 1.00 0.00 C ATOM 647 CZ PHE A 42 4.281 2.490 -2.527 1.00 0.00 C ATOM 0 H PHE A 42 0.389 0.264 -6.586 1.00 0.00 H new ATOM 0 HA PHE A 42 0.554 3.004 -5.518 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.721 1.373 -6.896 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.721 3.122 -6.998 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.666 0.289 -4.558 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.537 4.445 -5.202 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.782 0.401 -2.351 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.637 4.562 -2.983 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.765 2.537 -1.562 1.00 0.00 H new ATOM 657 N LYS A 43 0.701 3.864 -8.089 1.00 0.00 N ATOM 658 CA LYS A 43 0.253 4.380 -9.380 1.00 0.00 C ATOM 659 C LYS A 43 1.444 4.919 -10.163 1.00 0.00 C ATOM 660 O LYS A 43 2.301 5.604 -9.609 1.00 0.00 O ATOM 661 CB LYS A 43 -0.752 5.515 -9.185 1.00 0.00 C ATOM 662 CG LYS A 43 -1.684 5.580 -10.397 1.00 0.00 C ATOM 663 CD LYS A 43 -2.691 4.430 -10.332 1.00 0.00 C ATOM 664 CE LYS A 43 -4.009 4.866 -10.975 1.00 0.00 C ATOM 665 NZ LYS A 43 -4.939 5.354 -9.919 1.00 0.00 N ATOM 0 H LYS A 43 1.334 4.484 -7.584 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.220 3.564 -9.926 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.330 5.352 -8.276 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.228 6.463 -9.064 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.208 6.535 -10.414 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.104 5.518 -11.318 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.294 3.556 -10.848 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.859 4.139 -9.295 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.826 5.654 -11.706 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.458 4.030 -11.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.835 5.651 -10.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.122 4.590 -9.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.510 6.163 -9.425 1.00 0.00 H new ATOM 679 N LEU A 44 1.492 4.614 -11.457 1.00 0.00 N ATOM 680 CA LEU A 44 2.593 5.094 -12.292 1.00 0.00 C ATOM 681 C LEU A 44 2.061 5.985 -13.409 1.00 0.00 C ATOM 682 O LEU A 44 0.854 6.076 -13.628 1.00 0.00 O ATOM 683 CB LEU A 44 3.375 3.928 -12.913 1.00 0.00 C ATOM 684 CG LEU A 44 3.448 2.637 -12.084 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.813 2.957 -10.629 1.00 0.00 C ATOM 686 CD2 LEU A 44 2.095 1.923 -12.130 1.00 0.00 C ATOM 0 H LEU A 44 0.797 4.048 -11.944 1.00 0.00 H new ATOM 0 HA LEU A 44 3.264 5.664 -11.650 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.926 3.690 -13.877 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.392 4.265 -13.110 1.00 0.00 H new ATOM 0 HG LEU A 44 4.218 1.990 -12.505 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.861 2.032 -10.054 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.783 3.454 -10.598 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.055 3.612 -10.199 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.147 1.007 -11.542 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.325 2.576 -11.718 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.848 1.677 -13.163 1.00 0.00 H new ATOM 698 N LYS A 45 2.979 6.643 -14.112 1.00 0.00 N ATOM 699 CA LYS A 45 2.594 7.530 -15.208 1.00 0.00 C ATOM 700 C LYS A 45 2.307 6.748 -16.496 1.00 0.00 C ATOM 701 O LYS A 45 1.969 7.339 -17.523 1.00 0.00 O ATOM 702 CB LYS A 45 3.705 8.545 -15.483 1.00 0.00 C ATOM 703 CG LYS A 45 3.094 9.843 -16.014 1.00 0.00 C ATOM 704 CD LYS A 45 4.046 10.481 -17.027 1.00 0.00 C ATOM 705 CE LYS A 45 4.978 11.459 -16.307 1.00 0.00 C ATOM 706 NZ LYS A 45 5.563 12.406 -17.298 1.00 0.00 N ATOM 0 H LYS A 45 3.983 6.581 -13.946 1.00 0.00 H new ATOM 0 HA LYS A 45 1.683 8.044 -14.902 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.266 8.742 -14.569 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.410 8.140 -16.209 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.131 9.639 -16.483 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.907 10.533 -15.191 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.629 9.710 -17.530 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.478 11.003 -17.797 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.427 12.009 -15.544 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.772 10.913 -15.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.197 13.071 -16.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.102 11.874 -18.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.799 12.935 -17.766 1.00 0.00 H new ATOM 720 N ARG A 46 2.435 5.418 -16.444 1.00 0.00 N ATOM 721 CA ARG A 46 2.175 4.594 -17.624 1.00 0.00 C ATOM 722 C ARG A 46 0.714 4.135 -17.676 1.00 0.00 C ATOM 723 O ARG A 46 0.392 3.144 -18.331 1.00 0.00 O ATOM 724 CB ARG A 46 3.081 3.360 -17.622 1.00 0.00 C ATOM 725 CG ARG A 46 4.396 3.692 -18.332 1.00 0.00 C ATOM 726 CD ARG A 46 5.497 2.754 -17.833 1.00 0.00 C ATOM 727 NE ARG A 46 5.698 2.916 -16.391 1.00 0.00 N ATOM 728 CZ ARG A 46 6.287 4.004 -15.871 1.00 0.00 C ATOM 729 NH1 ARG A 46 6.714 4.978 -16.638 1.00 0.00 N ATOM 730 NH2 ARG A 46 6.437 4.094 -14.578 1.00 0.00 N ATOM 0 H ARG A 46 2.712 4.898 -15.611 1.00 0.00 H new ATOM 0 HA ARG A 46 2.383 5.208 -18.500 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.278 3.042 -16.598 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.584 2.530 -18.124 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.276 3.587 -19.410 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.673 4.729 -18.141 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.230 1.721 -18.055 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.427 2.963 -18.361 1.00 0.00 H new ATOM 0 HE ARG A 46 5.380 2.178 -15.762 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.601 4.917 -17.650 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.159 5.796 -16.223 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.108 3.342 -13.973 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.883 4.917 -14.172 1.00 0.00 H new ATOM 744 N GLY A 47 -0.169 4.855 -16.981 1.00 0.00 N ATOM 745 CA GLY A 47 -1.583 4.491 -16.967 1.00 0.00 C ATOM 746 C GLY A 47 -1.776 3.106 -16.364 1.00 0.00 C ATOM 747 O GLY A 47 -2.552 2.295 -16.870 1.00 0.00 O ATOM 0 H GLY A 47 0.067 5.680 -16.430 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.147 5.225 -16.392 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.979 4.509 -17.983 1.00 0.00 H new ATOM 751 N LYS A 48 -1.058 2.841 -15.275 1.00 0.00 N ATOM 752 CA LYS A 48 -1.158 1.544 -14.611 1.00 0.00 C ATOM 753 C LYS A 48 -0.837 1.670 -13.125 1.00 0.00 C ATOM 754 O LYS A 48 -0.573 2.761 -12.621 1.00 0.00 O ATOM 755 CB LYS A 48 -0.193 0.542 -15.248 1.00 0.00 C ATOM 756 CG LYS A 48 -0.860 -0.107 -16.462 1.00 0.00 C ATOM 757 CD LYS A 48 -0.210 -1.464 -16.738 1.00 0.00 C ATOM 758 CE LYS A 48 1.079 -1.261 -17.538 1.00 0.00 C ATOM 759 NZ LYS A 48 0.743 -1.034 -18.972 1.00 0.00 N ATOM 0 H LYS A 48 -0.410 3.497 -14.839 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.182 1.189 -14.727 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.725 1.046 -15.550 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.087 -0.221 -14.522 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.927 -0.234 -16.279 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.760 0.540 -17.334 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.009 -1.972 -15.799 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.898 -2.102 -17.293 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.634 -0.409 -17.144 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.723 -2.135 -17.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.605 -1.115 -19.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.051 -1.745 -19.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.338 -0.083 -19.087 1.00 0.00 H new ATOM 773 N GLU A 49 -0.866 0.535 -12.432 1.00 0.00 N ATOM 774 CA GLU A 49 -0.580 0.515 -11.000 1.00 0.00 C ATOM 775 C GLU A 49 0.487 -0.530 -10.684 1.00 0.00 C ATOM 776 O GLU A 49 0.918 -1.284 -11.557 1.00 0.00 O ATOM 777 CB GLU A 49 -1.845 0.185 -10.205 1.00 0.00 C ATOM 778 CG GLU A 49 -2.948 1.186 -10.557 1.00 0.00 C ATOM 779 CD GLU A 49 -4.302 0.485 -10.529 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.837 0.315 -9.446 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.784 0.128 -11.592 1.00 0.00 O ATOM 0 H GLU A 49 -1.083 -0.377 -12.835 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.219 1.504 -10.717 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.175 -0.829 -10.431 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.635 0.221 -9.136 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.941 2.014 -9.848 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.767 1.610 -11.545 1.00 0.00 H new ATOM 788 N ALA A 50 0.904 -0.562 -9.423 1.00 0.00 N ATOM 789 CA ALA A 50 1.919 -1.517 -8.985 1.00 0.00 C ATOM 790 C ALA A 50 1.559 -2.056 -7.604 1.00 0.00 C ATOM 791 O ALA A 50 1.011 -1.338 -6.774 1.00 0.00 O ATOM 792 CB ALA A 50 3.291 -0.845 -8.923 1.00 0.00 C ATOM 0 H ALA A 50 0.559 0.057 -8.690 1.00 0.00 H new ATOM 0 HA ALA A 50 1.956 -2.338 -9.701 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.036 -1.569 -8.595 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.558 -0.472 -9.912 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.258 -0.014 -8.218 1.00 0.00 H new ATOM 798 N CYS A 51 1.858 -3.329 -7.368 1.00 0.00 N ATOM 799 CA CYS A 51 1.540 -3.944 -6.079 1.00 0.00 C ATOM 800 C CYS A 51 2.725 -3.879 -5.120 1.00 0.00 C ATOM 801 O CYS A 51 3.886 -3.844 -5.530 1.00 0.00 O ATOM 802 CB CYS A 51 1.132 -5.407 -6.270 1.00 0.00 C ATOM 803 SG CYS A 51 -0.608 -5.489 -6.770 1.00 0.00 S ATOM 0 H CYS A 51 2.313 -3.949 -8.038 1.00 0.00 H new ATOM 0 HA CYS A 51 0.711 -3.382 -5.649 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.761 -5.875 -7.027 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.282 -5.961 -5.343 1.00 0.00 H new ATOM 808 N ALA A 52 2.401 -3.866 -3.828 1.00 0.00 N ATOM 809 CA ALA A 52 3.415 -3.808 -2.778 1.00 0.00 C ATOM 810 C ALA A 52 2.815 -4.300 -1.462 1.00 0.00 C ATOM 811 O ALA A 52 1.645 -4.680 -1.407 1.00 0.00 O ATOM 812 CB ALA A 52 3.919 -2.374 -2.597 1.00 0.00 C ATOM 0 H ALA A 52 1.441 -3.895 -3.483 1.00 0.00 H new ATOM 0 HA ALA A 52 4.252 -4.444 -3.066 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.674 -2.350 -1.811 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.357 -2.022 -3.531 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.086 -1.728 -2.320 1.00 0.00 H new ATOM 818 N LEU A 53 3.620 -4.295 -0.403 1.00 0.00 N ATOM 819 CA LEU A 53 3.137 -4.752 0.899 1.00 0.00 C ATOM 820 C LEU A 53 2.417 -3.621 1.638 1.00 0.00 C ATOM 821 O LEU A 53 1.190 -3.566 1.653 1.00 0.00 O ATOM 822 CB LEU A 53 4.298 -5.276 1.752 1.00 0.00 C ATOM 823 CG LEU A 53 4.543 -6.782 1.649 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.263 -7.534 2.019 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.941 -7.135 0.213 1.00 0.00 C ATOM 0 H LEU A 53 4.592 -3.986 -0.417 1.00 0.00 H new ATOM 0 HA LEU A 53 2.430 -5.564 0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.209 -4.753 1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.106 -5.024 2.795 1.00 0.00 H new ATOM 0 HG LEU A 53 5.343 -7.067 2.332 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.438 -8.607 1.946 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.975 -7.282 3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.463 -7.249 1.336 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.116 -8.208 0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.139 -6.849 -0.468 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.852 -6.599 -0.054 1.00 0.00 H new ATOM 837 N ASP A 54 3.197 -2.723 2.242 1.00 0.00 N ATOM 838 CA ASP A 54 2.637 -1.585 2.983 1.00 0.00 C ATOM 839 C ASP A 54 3.759 -0.789 3.651 1.00 0.00 C ATOM 840 O ASP A 54 4.006 0.366 3.310 1.00 0.00 O ATOM 841 CB ASP A 54 1.639 -2.050 4.055 1.00 0.00 C ATOM 842 CG ASP A 54 1.025 -0.841 4.760 1.00 0.00 C ATOM 843 OD1 ASP A 54 1.741 -0.182 5.495 1.00 0.00 O ATOM 844 OD2 ASP A 54 -0.152 -0.595 4.554 1.00 0.00 O ATOM 0 H ASP A 54 4.216 -2.759 2.234 1.00 0.00 H new ATOM 0 HA ASP A 54 2.109 -0.953 2.268 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.854 -2.651 3.596 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.144 -2.687 4.781 1.00 0.00 H new ATOM 849 N THR A 55 4.429 -1.417 4.612 1.00 0.00 N ATOM 850 CA THR A 55 5.516 -0.747 5.322 1.00 0.00 C ATOM 851 C THR A 55 6.860 -1.402 4.992 1.00 0.00 C ATOM 852 O THR A 55 7.663 -1.699 5.878 1.00 0.00 O ATOM 853 CB THR A 55 5.280 -0.806 6.836 1.00 0.00 C ATOM 854 OG1 THR A 55 6.417 -0.290 7.512 1.00 0.00 O ATOM 855 CG2 THR A 55 5.047 -2.257 7.262 1.00 0.00 C ATOM 0 H THR A 55 4.244 -2.373 4.915 1.00 0.00 H new ATOM 0 HA THR A 55 5.539 0.294 5.000 1.00 0.00 H new ATOM 0 HB THR A 55 4.404 -0.209 7.090 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.202 -0.835 7.295 1.00 0.00 H new ATOM 0 HG21 THR A 55 4.879 -2.298 8.338 1.00 0.00 H new ATOM 0 HG22 THR A 55 4.174 -2.653 6.743 1.00 0.00 H new ATOM 0 HG23 THR A 55 5.922 -2.856 7.008 1.00 0.00 H new ATOM 863 N VAL A 56 7.092 -1.623 3.701 1.00 0.00 N ATOM 864 CA VAL A 56 8.336 -2.244 3.248 1.00 0.00 C ATOM 865 C VAL A 56 9.547 -1.412 3.671 1.00 0.00 C ATOM 866 O VAL A 56 10.581 -1.946 4.072 1.00 0.00 O ATOM 867 CB VAL A 56 8.341 -2.372 1.720 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.195 -3.281 1.275 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.163 -0.988 1.084 1.00 0.00 C ATOM 0 H VAL A 56 6.441 -1.384 2.953 1.00 0.00 H new ATOM 0 HA VAL A 56 8.398 -3.231 3.705 1.00 0.00 H new ATOM 0 HB VAL A 56 9.292 -2.800 1.402 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.202 -3.370 0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.320 -4.268 1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.246 -2.854 1.598 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.167 -1.083 -0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.215 -0.558 1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.981 -0.337 1.394 1.00 0.00 H new ATOM 879 N GLY A 57 9.402 -0.099 3.553 1.00 0.00 N ATOM 880 CA GLY A 57 10.478 0.824 3.894 1.00 0.00 C ATOM 881 C GLY A 57 10.535 1.937 2.857 1.00 0.00 C ATOM 882 O GLY A 57 10.416 3.119 3.181 1.00 0.00 O ATOM 0 H GLY A 57 8.549 0.352 3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.311 1.244 4.886 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.430 0.294 3.928 1.00 0.00 H new ATOM 886 N TRP A 58 10.689 1.538 1.597 1.00 0.00 N ATOM 887 CA TRP A 58 10.728 2.501 0.502 1.00 0.00 C ATOM 888 C TRP A 58 9.334 3.098 0.254 1.00 0.00 C ATOM 889 O TRP A 58 9.190 4.079 -0.472 1.00 0.00 O ATOM 890 CB TRP A 58 11.259 1.837 -0.778 1.00 0.00 C ATOM 891 CG TRP A 58 10.324 0.760 -1.240 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.482 -0.566 -1.020 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.100 0.903 -2.008 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.421 -1.243 -1.601 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.546 -0.377 -2.225 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.425 2.015 -2.530 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.360 -0.546 -2.940 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.234 1.852 -3.252 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.702 0.573 -3.457 1.00 0.00 C ATOM 0 H TRP A 58 10.788 0.564 1.311 1.00 0.00 H new ATOM 0 HA TRP A 58 11.404 3.309 0.782 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.375 2.586 -1.561 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.246 1.414 -0.592 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.300 -1.021 -0.481 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.302 -2.256 -1.571 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.826 3.006 -2.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.953 -1.535 -3.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.725 2.717 -3.652 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.785 0.452 -4.014 1.00 0.00 H new ATOM 910 N VAL A 59 8.310 2.510 0.877 1.00 0.00 N ATOM 911 CA VAL A 59 6.954 3.017 0.728 1.00 0.00 C ATOM 912 C VAL A 59 6.791 4.256 1.607 1.00 0.00 C ATOM 913 O VAL A 59 6.124 5.216 1.234 1.00 0.00 O ATOM 914 CB VAL A 59 5.939 1.932 1.142 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.519 2.513 1.228 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.959 0.798 0.108 1.00 0.00 C ATOM 0 H VAL A 59 8.397 1.693 1.481 1.00 0.00 H new ATOM 0 HA VAL A 59 6.770 3.282 -0.313 1.00 0.00 H new ATOM 0 HB VAL A 59 6.219 1.552 2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.822 1.728 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.497 3.313 1.968 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.229 2.911 0.255 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.243 0.029 0.397 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.691 1.194 -0.871 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.958 0.365 0.063 1.00 0.00 H new ATOM 926 N GLN A 60 7.407 4.206 2.783 1.00 0.00 N ATOM 927 CA GLN A 60 7.332 5.315 3.731 1.00 0.00 C ATOM 928 C GLN A 60 7.811 6.619 3.097 1.00 0.00 C ATOM 929 O GLN A 60 7.163 7.656 3.229 1.00 0.00 O ATOM 930 CB GLN A 60 8.181 5.012 4.971 1.00 0.00 C ATOM 931 CG GLN A 60 7.300 4.393 6.061 1.00 0.00 C ATOM 932 CD GLN A 60 6.741 3.059 5.576 1.00 0.00 C ATOM 933 OE1 GLN A 60 7.306 2.000 5.853 1.00 0.00 O ATOM 934 NE2 GLN A 60 5.649 3.047 4.860 1.00 0.00 N ATOM 0 H GLN A 60 7.962 3.413 3.103 1.00 0.00 H new ATOM 0 HA GLN A 60 6.288 5.432 4.021 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.990 4.329 4.712 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.643 5.928 5.340 1.00 0.00 H new ATOM 0 HG2 GLN A 60 7.881 4.245 6.971 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.484 5.071 6.311 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.180 3.923 4.630 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.265 2.161 4.531 1.00 0.00 H new ATOM 943 N ARG A 61 8.948 6.567 2.405 1.00 0.00 N ATOM 944 CA ARG A 61 9.472 7.772 1.766 1.00 0.00 C ATOM 945 C ARG A 61 8.589 8.170 0.578 1.00 0.00 C ATOM 946 O ARG A 61 8.512 9.345 0.219 1.00 0.00 O ATOM 947 CB ARG A 61 10.929 7.578 1.318 1.00 0.00 C ATOM 948 CG ARG A 61 11.021 6.480 0.265 1.00 0.00 C ATOM 949 CD ARG A 61 12.393 5.808 0.341 1.00 0.00 C ATOM 950 NE ARG A 61 12.573 5.141 1.632 1.00 0.00 N ATOM 951 CZ ARG A 61 13.777 4.747 2.069 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.860 4.948 1.357 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.875 4.151 3.227 1.00 0.00 N ATOM 0 H ARG A 61 9.511 5.727 2.274 1.00 0.00 H new ATOM 0 HA ARG A 61 9.456 8.578 2.500 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.319 8.512 0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.549 7.320 2.177 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.235 5.742 0.425 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.866 6.901 -0.728 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.493 5.082 -0.466 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.176 6.552 0.199 1.00 0.00 H new ATOM 0 HE ARG A 61 11.755 4.971 2.218 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.796 5.413 0.451 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.766 4.640 1.709 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.040 3.989 3.790 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.787 3.847 3.569 1.00 0.00 H new ATOM 967 N HIS A 62 7.900 7.188 -0.011 1.00 0.00 N ATOM 968 CA HIS A 62 7.004 7.466 -1.133 1.00 0.00 C ATOM 969 C HIS A 62 5.698 8.060 -0.617 1.00 0.00 C ATOM 970 O HIS A 62 5.169 9.023 -1.172 1.00 0.00 O ATOM 971 CB HIS A 62 6.680 6.181 -1.901 1.00 0.00 C ATOM 972 CG HIS A 62 7.794 5.853 -2.854 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.111 5.760 -2.445 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.801 5.600 -4.203 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.852 5.467 -3.527 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.103 5.354 -4.626 1.00 0.00 N ATOM 0 H HIS A 62 7.945 6.208 0.267 1.00 0.00 H new ATOM 0 HA HIS A 62 7.505 8.170 -1.798 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.535 5.357 -1.202 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.746 6.302 -2.449 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.928 5.593 -4.839 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.924 5.338 -3.509 1.00 0.00 H new ATOM 0 HE2 HIS A 62 9.417 5.135 -5.571 1.00 0.00 H new ATOM 984 N ARG A 63 5.190 7.465 0.456 1.00 0.00 N ATOM 985 CA ARG A 63 3.942 7.922 1.059 1.00 0.00 C ATOM 986 C ARG A 63 4.174 9.165 1.918 1.00 0.00 C ATOM 987 O ARG A 63 3.246 9.928 2.178 1.00 0.00 O ATOM 988 CB ARG A 63 3.296 6.816 1.905 1.00 0.00 C ATOM 989 CG ARG A 63 4.264 6.325 2.981 1.00 0.00 C ATOM 990 CD ARG A 63 3.869 6.908 4.340 1.00 0.00 C ATOM 991 NE ARG A 63 2.962 6.002 5.048 1.00 0.00 N ATOM 992 CZ ARG A 63 2.464 6.293 6.258 1.00 0.00 C ATOM 993 NH1 ARG A 63 2.766 7.415 6.867 1.00 0.00 N ATOM 994 NH2 ARG A 63 1.663 5.444 6.841 1.00 0.00 N ATOM 0 H ARG A 63 5.620 6.668 0.925 1.00 0.00 H new ATOM 0 HA ARG A 63 3.262 8.178 0.247 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.386 7.193 2.372 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.004 5.984 1.264 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.251 5.236 3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.282 6.622 2.730 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.762 7.080 4.941 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.388 7.876 4.200 1.00 0.00 H new ATOM 0 HE ARG A 63 2.701 5.121 4.606 1.00 0.00 H new ATOM 0 HH11 ARG A 63 3.391 8.086 6.420 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.376 7.617 7.788 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.421 4.569 6.376 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.278 5.655 7.762 1.00 0.00 H new ATOM 1008 N LYS A 64 5.422 9.389 2.330 1.00 0.00 N ATOM 1009 CA LYS A 64 5.735 10.577 3.117 1.00 0.00 C ATOM 1010 C LYS A 64 5.562 11.815 2.236 1.00 0.00 C ATOM 1011 O LYS A 64 5.208 12.893 2.712 1.00 0.00 O ATOM 1012 CB LYS A 64 7.173 10.526 3.647 1.00 0.00 C ATOM 1013 CG LYS A 64 7.442 11.742 4.538 1.00 0.00 C ATOM 1014 CD LYS A 64 8.451 11.365 5.627 1.00 0.00 C ATOM 1015 CE LYS A 64 8.111 12.110 6.920 1.00 0.00 C ATOM 1016 NZ LYS A 64 8.411 13.560 6.751 1.00 0.00 N ATOM 0 H LYS A 64 6.215 8.778 2.137 1.00 0.00 H new ATOM 0 HA LYS A 64 5.058 10.619 3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.329 9.608 4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.877 10.511 2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.829 12.567 3.939 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.513 12.086 4.992 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.431 10.289 5.799 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.461 11.617 5.304 1.00 0.00 H new ATOM 0 HE2 LYS A 64 7.058 11.972 7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 64 8.688 11.702 7.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.277 14.050 7.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 9.395 13.676 6.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.770 13.967 6.040 1.00 0.00 H new ATOM 1030 N MET A 65 5.808 11.635 0.934 1.00 0.00 N ATOM 1031 CA MET A 65 5.672 12.728 -0.022 1.00 0.00 C ATOM 1032 C MET A 65 4.303 12.665 -0.696 1.00 0.00 C ATOM 1033 O MET A 65 3.586 13.661 -0.778 1.00 0.00 O ATOM 1034 CB MET A 65 6.761 12.635 -1.094 1.00 0.00 C ATOM 1035 CG MET A 65 8.115 12.990 -0.475 1.00 0.00 C ATOM 1036 SD MET A 65 9.185 13.717 -1.741 1.00 0.00 S ATOM 1037 CE MET A 65 9.397 15.334 -0.959 1.00 0.00 C ATOM 0 H MET A 65 6.100 10.748 0.525 1.00 0.00 H new ATOM 0 HA MET A 65 5.774 13.670 0.516 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.792 11.628 -1.510 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.536 13.313 -1.917 1.00 0.00 H new ATOM 0 HG2 MET A 65 7.978 13.692 0.348 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.582 12.097 -0.058 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.037 15.959 -1.583 1.00 0.00 H new ATOM 0 HE2 MET A 65 8.424 15.812 -0.843 1.00 0.00 H new ATOM 0 HE3 MET A 65 9.858 15.207 0.021 1.00 0.00 H new ATOM 1047 N LEU A 66 3.952 11.472 -1.171 1.00 0.00 N ATOM 1048 CA LEU A 66 2.666 11.266 -1.835 1.00 0.00 C ATOM 1049 C LEU A 66 1.593 10.925 -0.804 1.00 0.00 C ATOM 1050 O LEU A 66 1.860 10.877 0.393 1.00 0.00 O ATOM 1051 CB LEU A 66 2.762 10.125 -2.849 1.00 0.00 C ATOM 1052 CG LEU A 66 3.528 10.457 -4.131 1.00 0.00 C ATOM 1053 CD1 LEU A 66 2.870 11.651 -4.824 1.00 0.00 C ATOM 1054 CD2 LEU A 66 4.976 10.808 -3.782 1.00 0.00 C ATOM 0 H LEU A 66 4.536 10.638 -1.109 1.00 0.00 H new ATOM 0 HA LEU A 66 2.400 12.187 -2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.242 9.272 -2.368 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.753 9.813 -3.118 1.00 0.00 H new ATOM 0 HG LEU A 66 3.511 9.595 -4.797 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.416 11.888 -5.737 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.838 11.404 -5.072 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.887 12.513 -4.157 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.523 11.045 -4.695 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.991 11.671 -3.116 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.447 9.959 -3.287 1.00 0.00 H new ATOM 1066 N ARG A 67 0.375 10.690 -1.280 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.723 10.353 -0.378 1.00 0.00 C ATOM 1068 C ARG A 67 -1.657 9.340 -1.029 1.00 0.00 C ATOM 1069 O ARG A 67 -1.438 8.911 -2.158 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.522 11.604 -0.010 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.948 12.335 -1.285 1.00 0.00 C ATOM 1072 CD ARG A 67 -2.508 13.711 -0.922 1.00 0.00 C ATOM 1073 NE ARG A 67 -2.272 14.667 -2.007 1.00 0.00 N ATOM 1074 CZ ARG A 67 -2.476 15.983 -1.856 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -2.902 16.479 -0.718 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -2.248 16.787 -2.858 1.00 0.00 N ATOM 0 H ARG A 67 0.124 10.725 -2.268 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.292 9.922 0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.400 11.328 0.574 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.918 12.263 0.614 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -1.096 12.443 -1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.701 11.753 -1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.577 13.634 -0.724 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.040 14.070 -0.006 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.941 14.319 -2.907 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.084 15.860 0.072 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.051 17.484 -0.623 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.917 16.413 -3.747 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.401 17.790 -2.752 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.701 8.961 -0.297 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.666 7.992 -0.810 1.00 0.00 C ATOM 1092 C HIS A 68 -4.354 8.532 -2.059 1.00 0.00 C ATOM 1093 O HIS A 68 -4.990 9.585 -2.032 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.727 7.681 0.248 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.200 6.641 1.199 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -3.698 6.968 2.449 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -4.090 5.277 1.096 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -3.312 5.824 3.042 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -3.528 4.762 2.261 1.00 0.00 N ATOM 0 H HIS A 68 -2.900 9.305 0.642 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.124 7.080 -1.060 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.989 8.588 0.793 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.638 7.323 -0.230 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.393 4.692 0.241 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -2.880 5.771 4.030 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -3.325 3.785 2.472 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.210 7.797 -3.162 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.813 8.203 -4.440 1.00 0.00 C ATOM 1109 C CYS A 69 -6.310 8.502 -4.274 1.00 0.00 C ATOM 1110 O CYS A 69 -6.944 8.008 -3.342 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.654 7.103 -5.501 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.936 6.502 -5.581 1.00 0.00 S ATOM 0 H CYS A 69 -3.686 6.923 -3.201 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.292 9.104 -4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.321 6.273 -5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.952 7.489 -6.476 1.00 0.00 H new