USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 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 20 ASN : amide:sc= -19.4! C(o=-19!,f=-21!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -102:sc= -0.302 (180deg=-1.59) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 31:sc= 1.27 USER MOD Single : A 44 LYS NZ :NH3+ 154:sc= -0.0624 (180deg=-0.914) USER MOD Single : A 45 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.1!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -173:sc= 0.923 (180deg=0.875) USER MOD Single : A 54 GLN : amide:sc=-0.00436 K(o=-0.0044,f=-1.2) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HE2:sc= -0.414 K(o=-0.41,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.122 8.661 -0.838 1.00 0.00 N ATOM 204 CA VAL A 17 2.745 8.148 0.376 1.00 0.00 C ATOM 205 C VAL A 17 4.253 8.003 0.200 1.00 0.00 C ATOM 206 O VAL A 17 5.030 8.420 1.058 1.00 0.00 O ATOM 207 CB VAL A 17 2.152 6.785 0.779 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.697 6.937 1.193 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.289 5.787 -0.361 1.00 0.00 C ATOM 0 HA VAL A 17 2.542 8.871 1.166 1.00 0.00 H new ATOM 0 HB VAL A 17 2.710 6.404 1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.295 5.964 1.474 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.630 7.617 2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.122 7.340 0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.865 4.829 -0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.757 6.160 -1.237 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.343 5.656 -0.605 1.00 0.00 H new ATOM 219 N GLU A 18 4.658 7.408 -0.918 1.00 0.00 N ATOM 220 CA GLU A 18 6.073 7.208 -1.206 1.00 0.00 C ATOM 221 C GLU A 18 6.271 6.684 -2.626 1.00 0.00 C ATOM 222 O GLU A 18 5.345 6.183 -3.264 1.00 0.00 O ATOM 223 CB GLU A 18 6.687 6.232 -0.200 1.00 0.00 C ATOM 224 CG GLU A 18 7.281 6.911 1.022 1.00 0.00 C ATOM 225 CD GLU A 18 8.469 6.157 1.589 1.00 0.00 C ATOM 226 OE1 GLU A 18 8.252 5.205 2.368 1.00 0.00 O ATOM 227 OE2 GLU A 18 9.616 6.519 1.253 1.00 0.00 O ATOM 0 H GLU A 18 4.027 7.057 -1.638 1.00 0.00 H new ATOM 0 HA GLU A 18 6.575 8.172 -1.120 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.921 5.527 0.123 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.465 5.652 -0.697 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.590 7.922 0.757 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.514 7.003 1.791 1.00 0.00 H new ATOM 234 N PRO A 19 7.507 6.803 -3.133 1.00 0.00 N ATOM 235 CA PRO A 19 7.856 6.347 -4.482 1.00 0.00 C ATOM 236 C PRO A 19 7.847 4.827 -4.601 1.00 0.00 C ATOM 237 O PRO A 19 8.212 4.274 -5.638 1.00 0.00 O ATOM 238 CB PRO A 19 9.272 6.891 -4.684 1.00 0.00 C ATOM 239 CG PRO A 19 9.824 7.031 -3.308 1.00 0.00 C ATOM 240 CD PRO A 19 8.659 7.390 -2.428 1.00 0.00 C ATOM 0 HA PRO A 19 7.141 6.694 -5.228 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.875 6.211 -5.285 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.258 7.849 -5.204 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.290 6.102 -2.978 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.592 7.803 -3.273 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.770 6.977 -1.426 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.556 8.470 -2.318 1.00 0.00 H new ATOM 248 N ASN A 20 7.426 4.157 -3.533 1.00 0.00 N ATOM 249 CA ASN A 20 7.370 2.700 -3.519 1.00 0.00 C ATOM 250 C ASN A 20 6.089 2.198 -4.179 1.00 0.00 C ATOM 251 O ASN A 20 5.669 1.062 -3.959 1.00 0.00 O ATOM 252 CB ASN A 20 7.454 2.179 -2.082 1.00 0.00 C ATOM 253 CG ASN A 20 8.886 2.018 -1.609 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.302 0.928 -1.216 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.647 3.105 -1.645 1.00 0.00 N ATOM 0 H ASN A 20 7.119 4.600 -2.667 1.00 0.00 H new ATOM 0 HA ASN A 20 8.222 2.324 -4.086 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.930 2.866 -1.418 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.942 1.219 -2.016 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.619 3.057 -1.339 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.260 3.988 -1.979 1.00 0.00 H new ATOM 262 N ASP A 21 5.473 3.053 -4.988 1.00 0.00 N ATOM 263 CA ASP A 21 4.241 2.697 -5.681 1.00 0.00 C ATOM 264 C ASP A 21 4.316 1.274 -6.227 1.00 0.00 C ATOM 265 O ASP A 21 3.337 0.529 -6.184 1.00 0.00 O ATOM 266 CB ASP A 21 3.970 3.680 -6.822 1.00 0.00 C ATOM 267 CG ASP A 21 5.007 3.587 -7.924 1.00 0.00 C ATOM 268 OD1 ASP A 21 6.118 4.126 -7.740 1.00 0.00 O ATOM 269 OD2 ASP A 21 4.707 2.977 -8.972 1.00 0.00 O ATOM 0 H ASP A 21 5.807 3.997 -5.180 1.00 0.00 H new ATOM 0 HA ASP A 21 3.422 2.749 -4.964 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.982 3.485 -7.239 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.954 4.696 -6.427 1.00 0.00 H new ATOM 274 N THR A 22 5.485 0.903 -6.740 1.00 0.00 N ATOM 275 CA THR A 22 5.687 -0.429 -7.296 1.00 0.00 C ATOM 276 C THR A 22 4.911 -1.477 -6.508 1.00 0.00 C ATOM 277 O THR A 22 4.475 -2.488 -7.061 1.00 0.00 O ATOM 278 CB THR A 22 7.179 -0.812 -7.307 1.00 0.00 C ATOM 279 OG1 THR A 22 7.868 -0.070 -8.320 1.00 0.00 O ATOM 280 CG2 THR A 22 7.353 -2.302 -7.556 1.00 0.00 C ATOM 0 H THR A 22 6.306 1.507 -6.782 1.00 0.00 H new ATOM 0 HA THR A 22 5.318 -0.403 -8.321 1.00 0.00 H new ATOM 0 HB THR A 22 7.601 -0.571 -6.331 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.816 -0.318 -8.319 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.415 -2.549 -7.559 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.852 -2.864 -6.767 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.917 -2.563 -8.520 1.00 0.00 H new ATOM 288 N LEU A 23 4.740 -1.231 -5.214 1.00 0.00 N ATOM 289 CA LEU A 23 4.014 -2.154 -4.349 1.00 0.00 C ATOM 290 C LEU A 23 2.518 -2.119 -4.647 1.00 0.00 C ATOM 291 O LEU A 23 1.892 -3.158 -4.851 1.00 0.00 O ATOM 292 CB LEU A 23 4.260 -1.808 -2.879 1.00 0.00 C ATOM 293 CG LEU A 23 5.590 -2.283 -2.292 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.721 -2.061 -3.283 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.879 -1.568 -0.980 1.00 0.00 C ATOM 0 H LEU A 23 5.094 -0.400 -4.741 1.00 0.00 H new ATOM 0 HA LEU A 23 4.382 -3.161 -4.546 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.202 -0.725 -2.766 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.451 -2.234 -2.286 1.00 0.00 H new ATOM 0 HG LEU A 23 5.516 -3.352 -2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.659 -2.405 -2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.519 -2.620 -4.197 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.797 -0.999 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.829 -1.918 -0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.933 -0.494 -1.155 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.082 -1.779 -0.267 1.00 0.00 H new ATOM 307 N GLU A 24 1.954 -0.915 -4.673 1.00 0.00 N ATOM 308 CA GLU A 24 0.532 -0.746 -4.949 1.00 0.00 C ATOM 309 C GLU A 24 0.047 -1.777 -5.963 1.00 0.00 C ATOM 310 O GLU A 24 -1.039 -2.340 -5.822 1.00 0.00 O ATOM 311 CB GLU A 24 0.256 0.667 -5.469 1.00 0.00 C ATOM 312 CG GLU A 24 -1.095 0.811 -6.151 1.00 0.00 C ATOM 313 CD GLU A 24 -2.238 0.306 -5.292 1.00 0.00 C ATOM 314 OE1 GLU A 24 -2.123 0.378 -4.051 1.00 0.00 O ATOM 315 OE2 GLU A 24 -3.247 -0.161 -5.861 1.00 0.00 O ATOM 0 H GLU A 24 2.459 -0.044 -4.507 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.013 -0.896 -4.017 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.310 1.369 -4.637 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.040 0.946 -6.172 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.265 1.860 -6.395 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.083 0.262 -7.093 1.00 0.00 H new ATOM 322 N LYS A 25 0.860 -2.020 -6.985 1.00 0.00 N ATOM 323 CA LYS A 25 0.516 -2.984 -8.024 1.00 0.00 C ATOM 324 C LYS A 25 0.429 -4.395 -7.450 1.00 0.00 C ATOM 325 O LYS A 25 -0.651 -4.980 -7.376 1.00 0.00 O ATOM 326 CB LYS A 25 1.552 -2.943 -9.149 1.00 0.00 C ATOM 327 CG LYS A 25 1.472 -1.690 -10.005 1.00 0.00 C ATOM 328 CD LYS A 25 2.368 -1.792 -11.228 1.00 0.00 C ATOM 329 CE LYS A 25 3.829 -1.566 -10.868 1.00 0.00 C ATOM 330 NZ LYS A 25 4.747 -2.137 -11.893 1.00 0.00 N ATOM 0 H LYS A 25 1.762 -1.563 -7.116 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.460 -2.714 -8.427 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.550 -3.014 -8.716 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.419 -3.817 -9.786 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.441 -1.529 -10.320 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.763 -0.823 -9.411 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.252 -2.775 -11.684 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.057 -1.057 -11.971 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.017 -0.497 -10.767 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.039 -2.020 -9.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.733 -1.963 -11.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.585 -3.161 -11.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.564 -1.686 -12.812 1.00 0.00 H new ATOM 344 N VAL A 26 1.574 -4.935 -7.043 1.00 0.00 N ATOM 345 CA VAL A 26 1.626 -6.276 -6.473 1.00 0.00 C ATOM 346 C VAL A 26 0.509 -6.485 -5.457 1.00 0.00 C ATOM 347 O VAL A 26 -0.048 -7.578 -5.348 1.00 0.00 O ATOM 348 CB VAL A 26 2.982 -6.543 -5.792 1.00 0.00 C ATOM 349 CG1 VAL A 26 2.910 -6.205 -4.310 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.404 -7.990 -5.997 1.00 0.00 C ATOM 0 H VAL A 26 2.477 -4.464 -7.098 1.00 0.00 H new ATOM 0 HA VAL A 26 1.498 -6.977 -7.298 1.00 0.00 H new ATOM 0 HB VAL A 26 3.733 -5.900 -6.251 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.876 -6.400 -3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.655 -5.152 -4.189 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.147 -6.821 -3.833 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.364 -8.162 -5.510 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.654 -8.652 -5.565 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.497 -8.194 -7.064 1.00 0.00 H new ATOM 360 N PHE A 27 0.186 -5.431 -4.716 1.00 0.00 N ATOM 361 CA PHE A 27 -0.866 -5.499 -3.708 1.00 0.00 C ATOM 362 C PHE A 27 -2.161 -6.037 -4.308 1.00 0.00 C ATOM 363 O PHE A 27 -2.802 -6.921 -3.740 1.00 0.00 O ATOM 364 CB PHE A 27 -1.108 -4.116 -3.099 1.00 0.00 C ATOM 365 CG PHE A 27 -2.450 -3.979 -2.439 1.00 0.00 C ATOM 366 CD1 PHE A 27 -2.613 -4.288 -1.098 1.00 0.00 C ATOM 367 CD2 PHE A 27 -3.550 -3.541 -3.160 1.00 0.00 C ATOM 368 CE1 PHE A 27 -3.847 -4.162 -0.488 1.00 0.00 C ATOM 369 CE2 PHE A 27 -4.786 -3.413 -2.555 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.935 -3.725 -1.218 1.00 0.00 C ATOM 0 H PHE A 27 0.637 -4.520 -4.794 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.539 -6.182 -2.924 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.328 -3.909 -2.366 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.018 -3.362 -3.881 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.766 -4.631 -0.523 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.440 -3.297 -4.206 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.960 -4.405 0.558 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.635 -3.069 -3.127 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.901 -3.627 -0.744 1.00 0.00 H new ATOM 380 N VAL A 28 -2.541 -5.497 -5.462 1.00 0.00 N ATOM 381 CA VAL A 28 -3.759 -5.922 -6.141 1.00 0.00 C ATOM 382 C VAL A 28 -3.438 -6.767 -7.368 1.00 0.00 C ATOM 383 O VAL A 28 -4.326 -7.111 -8.147 1.00 0.00 O ATOM 384 CB VAL A 28 -4.612 -4.714 -6.572 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.789 -3.753 -7.417 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.848 -5.177 -7.328 1.00 0.00 C ATOM 0 H VAL A 28 -2.022 -4.764 -5.946 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.325 -6.522 -5.429 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.939 -4.185 -5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.408 -2.906 -7.712 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.938 -3.396 -6.837 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.430 -4.268 -8.308 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.439 -4.310 -7.625 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.545 -5.731 -8.216 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.447 -5.822 -6.685 1.00 0.00 H new ATOM 396 N SER A 29 -2.161 -7.098 -7.534 1.00 0.00 N ATOM 397 CA SER A 29 -1.721 -7.901 -8.669 1.00 0.00 C ATOM 398 C SER A 29 -1.472 -9.346 -8.248 1.00 0.00 C ATOM 399 O SER A 29 -1.933 -10.283 -8.900 1.00 0.00 O ATOM 400 CB SER A 29 -0.449 -7.308 -9.277 1.00 0.00 C ATOM 401 OG SER A 29 -0.353 -7.614 -10.658 1.00 0.00 O ATOM 0 H SER A 29 -1.413 -6.823 -6.897 1.00 0.00 H new ATOM 0 HA SER A 29 -2.512 -7.891 -9.419 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.447 -6.227 -9.140 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.424 -7.698 -8.753 1.00 0.00 H new ATOM 0 HG SER A 29 0.468 -7.222 -11.024 1.00 0.00 H new ATOM 407 N VAL A 30 -0.739 -9.519 -7.153 1.00 0.00 N ATOM 408 CA VAL A 30 -0.428 -10.849 -6.642 1.00 0.00 C ATOM 409 C VAL A 30 -1.169 -11.124 -5.339 1.00 0.00 C ATOM 410 O VAL A 30 -1.776 -12.182 -5.168 1.00 0.00 O ATOM 411 CB VAL A 30 1.084 -11.021 -6.407 1.00 0.00 C ATOM 412 CG1 VAL A 30 1.876 -10.414 -7.555 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.491 -10.397 -5.080 1.00 0.00 C ATOM 0 H VAL A 30 -0.349 -8.754 -6.602 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.753 -11.563 -7.399 1.00 0.00 H new ATOM 0 HB VAL A 30 1.308 -12.087 -6.366 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.942 -10.545 -7.371 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.605 -10.910 -8.487 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.649 -9.351 -7.631 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.563 -10.528 -4.930 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.253 -9.333 -5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.949 -10.882 -4.268 1.00 0.00 H new ATOM 423 N THR A 31 -1.116 -10.165 -4.420 1.00 0.00 N ATOM 424 CA THR A 31 -1.781 -10.304 -3.131 1.00 0.00 C ATOM 425 C THR A 31 -1.650 -9.029 -2.305 1.00 0.00 C ATOM 426 O THR A 31 -0.666 -8.298 -2.424 1.00 0.00 O ATOM 427 CB THR A 31 -1.206 -11.485 -2.326 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.937 -11.648 -1.106 1.00 0.00 O ATOM 429 CG2 THR A 31 0.266 -11.262 -2.015 1.00 0.00 C ATOM 0 H THR A 31 -0.619 -9.283 -4.545 1.00 0.00 H new ATOM 0 HA THR A 31 -2.834 -10.494 -3.338 1.00 0.00 H new ATOM 0 HB THR A 31 -1.301 -12.388 -2.929 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.567 -12.402 -0.601 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.650 -12.109 -1.446 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.824 -11.167 -2.946 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.380 -10.350 -1.429 1.00 0.00 H new ATOM 437 N LYS A 32 -2.646 -8.768 -1.466 1.00 0.00 N ATOM 438 CA LYS A 32 -2.643 -7.583 -0.617 1.00 0.00 C ATOM 439 C LYS A 32 -1.642 -7.734 0.524 1.00 0.00 C ATOM 440 O LYS A 32 -0.968 -6.775 0.902 1.00 0.00 O ATOM 441 CB LYS A 32 -4.042 -7.330 -0.052 1.00 0.00 C ATOM 442 CG LYS A 32 -5.016 -6.762 -1.070 1.00 0.00 C ATOM 443 CD LYS A 32 -6.168 -6.036 -0.395 1.00 0.00 C ATOM 444 CE LYS A 32 -7.076 -7.003 0.349 1.00 0.00 C ATOM 445 NZ LYS A 32 -6.564 -7.305 1.715 1.00 0.00 N ATOM 0 H LYS A 32 -3.467 -9.363 -1.356 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.346 -6.731 -1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.442 -8.266 0.338 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.966 -6.641 0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.491 -6.075 -1.734 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.407 -7.569 -1.691 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.775 -5.295 0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.747 -5.494 -1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.077 -6.578 0.422 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.164 -7.929 -0.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.104 -8.238 1.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.874 -6.579 1.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.356 -7.310 2.389 1.00 0.00 H new ATOM 459 N TYR A 33 -1.549 -8.942 1.068 1.00 0.00 N ATOM 460 CA TYR A 33 -0.631 -9.218 2.166 1.00 0.00 C ATOM 461 C TYR A 33 0.471 -10.177 1.727 1.00 0.00 C ATOM 462 O TYR A 33 0.346 -11.398 1.832 1.00 0.00 O ATOM 463 CB TYR A 33 -1.390 -9.806 3.357 1.00 0.00 C ATOM 464 CG TYR A 33 -1.957 -8.760 4.290 1.00 0.00 C ATOM 465 CD1 TYR A 33 -3.184 -8.161 4.031 1.00 0.00 C ATOM 466 CD2 TYR A 33 -1.266 -8.370 5.431 1.00 0.00 C ATOM 467 CE1 TYR A 33 -3.705 -7.204 4.880 1.00 0.00 C ATOM 468 CE2 TYR A 33 -1.781 -7.415 6.287 1.00 0.00 C ATOM 469 CZ TYR A 33 -3.000 -6.835 6.007 1.00 0.00 C ATOM 470 OH TYR A 33 -3.517 -5.883 6.855 1.00 0.00 O ATOM 0 H TYR A 33 -2.099 -9.746 0.766 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.170 -8.277 2.466 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.204 -10.430 2.987 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.720 -10.457 3.919 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.740 -8.449 3.151 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.310 -8.821 5.653 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.659 -6.747 4.663 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.232 -7.125 7.170 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.898 -5.738 7.601 1.00 0.00 H new ATOM 480 N PRO A 34 1.579 -9.613 1.224 1.00 0.00 N ATOM 481 CA PRO A 34 2.726 -10.399 0.760 1.00 0.00 C ATOM 482 C PRO A 34 3.472 -11.070 1.908 1.00 0.00 C ATOM 483 O PRO A 34 3.244 -10.757 3.077 1.00 0.00 O ATOM 484 CB PRO A 34 3.618 -9.356 0.080 1.00 0.00 C ATOM 485 CG PRO A 34 3.260 -8.067 0.735 1.00 0.00 C ATOM 486 CD PRO A 34 1.797 -8.165 1.070 1.00 0.00 C ATOM 0 HA PRO A 34 2.423 -11.215 0.104 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.674 -9.589 0.216 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.435 -9.319 -0.994 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.856 -7.907 1.633 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.453 -7.225 0.070 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.557 -7.623 1.985 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.175 -7.747 0.279 1.00 0.00 H new ATOM 494 N ASP A 35 4.363 -11.994 1.568 1.00 0.00 N ATOM 495 CA ASP A 35 5.144 -12.709 2.571 1.00 0.00 C ATOM 496 C ASP A 35 6.636 -12.450 2.386 1.00 0.00 C ATOM 497 O ASP A 35 7.068 -11.993 1.328 1.00 0.00 O ATOM 498 CB ASP A 35 4.861 -14.211 2.493 1.00 0.00 C ATOM 499 CG ASP A 35 5.008 -14.898 3.837 1.00 0.00 C ATOM 500 OD1 ASP A 35 4.146 -14.677 4.714 1.00 0.00 O ATOM 501 OD2 ASP A 35 5.984 -15.657 4.011 1.00 0.00 O ATOM 0 H ASP A 35 4.563 -12.266 0.605 1.00 0.00 H new ATOM 0 HA ASP A 35 4.850 -12.342 3.554 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.850 -14.368 2.116 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.543 -14.670 1.777 1.00 0.00 H new ATOM 506 N GLU A 36 7.416 -12.743 3.421 1.00 0.00 N ATOM 507 CA GLU A 36 8.859 -12.539 3.372 1.00 0.00 C ATOM 508 C GLU A 36 9.425 -12.980 2.025 1.00 0.00 C ATOM 509 O GLU A 36 10.275 -12.305 1.445 1.00 0.00 O ATOM 510 CB GLU A 36 9.544 -13.309 4.503 1.00 0.00 C ATOM 511 CG GLU A 36 11.006 -12.941 4.691 1.00 0.00 C ATOM 512 CD GLU A 36 11.788 -14.015 5.423 1.00 0.00 C ATOM 513 OE1 GLU A 36 11.799 -13.993 6.671 1.00 0.00 O ATOM 514 OE2 GLU A 36 12.390 -14.876 4.747 1.00 0.00 O ATOM 0 H GLU A 36 7.073 -13.122 4.304 1.00 0.00 H new ATOM 0 HA GLU A 36 9.054 -11.474 3.497 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.009 -13.123 5.434 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.470 -14.377 4.301 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.461 -12.766 3.716 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.073 -12.006 5.247 1.00 0.00 H new ATOM 521 N LYS A 37 8.947 -14.118 1.533 1.00 0.00 N ATOM 522 CA LYS A 37 9.403 -14.651 0.255 1.00 0.00 C ATOM 523 C LYS A 37 9.384 -13.572 -0.822 1.00 0.00 C ATOM 524 O LYS A 37 10.341 -13.424 -1.583 1.00 0.00 O ATOM 525 CB LYS A 37 8.525 -15.829 -0.172 1.00 0.00 C ATOM 526 CG LYS A 37 9.000 -17.168 0.364 1.00 0.00 C ATOM 527 CD LYS A 37 10.174 -17.705 -0.438 1.00 0.00 C ATOM 528 CE LYS A 37 9.730 -18.228 -1.795 1.00 0.00 C ATOM 529 NZ LYS A 37 10.879 -18.723 -2.602 1.00 0.00 N ATOM 0 H LYS A 37 8.243 -14.689 2.001 1.00 0.00 H new ATOM 0 HA LYS A 37 10.429 -14.997 0.379 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.505 -15.653 0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.495 -15.873 -1.261 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.291 -17.060 1.409 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.179 -17.885 0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.913 -16.916 -0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.661 -18.505 0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.010 -19.034 -1.655 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.218 -17.435 -2.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.535 -19.071 -3.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.554 -17.947 -2.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.352 -19.497 -2.094 1.00 0.00 H new ATOM 543 N ARG A 38 8.290 -12.820 -0.881 1.00 0.00 N ATOM 544 CA ARG A 38 8.147 -11.754 -1.865 1.00 0.00 C ATOM 545 C ARG A 38 8.899 -10.502 -1.423 1.00 0.00 C ATOM 546 O ARG A 38 9.590 -9.866 -2.220 1.00 0.00 O ATOM 547 CB ARG A 38 6.669 -11.425 -2.081 1.00 0.00 C ATOM 548 CG ARG A 38 6.422 -10.447 -3.218 1.00 0.00 C ATOM 549 CD ARG A 38 4.936 -10.261 -3.481 1.00 0.00 C ATOM 550 NE ARG A 38 4.301 -11.497 -3.930 1.00 0.00 N ATOM 551 CZ ARG A 38 3.821 -12.420 -3.104 1.00 0.00 C ATOM 552 NH1 ARG A 38 3.902 -12.246 -1.792 1.00 0.00 N ATOM 553 NH2 ARG A 38 3.257 -13.518 -3.589 1.00 0.00 N ATOM 0 H ARG A 38 7.489 -12.929 -0.259 1.00 0.00 H new ATOM 0 HA ARG A 38 8.576 -12.101 -2.805 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.126 -12.348 -2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.260 -11.009 -1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.873 -9.485 -2.976 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.910 -10.809 -4.123 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.448 -9.912 -2.571 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.795 -9.487 -4.235 1.00 0.00 H new ATOM 0 HE ARG A 38 4.222 -11.661 -4.934 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.334 -11.402 -1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.533 -12.956 -1.160 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.191 -13.655 -4.598 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.889 -14.226 -2.953 1.00 0.00 H new ATOM 567 N LEU A 39 8.759 -10.152 -0.149 1.00 0.00 N ATOM 568 CA LEU A 39 9.424 -8.976 0.399 1.00 0.00 C ATOM 569 C LEU A 39 10.920 -9.009 0.103 1.00 0.00 C ATOM 570 O LEU A 39 11.540 -7.972 -0.135 1.00 0.00 O ATOM 571 CB LEU A 39 9.193 -8.892 1.909 1.00 0.00 C ATOM 572 CG LEU A 39 7.919 -8.172 2.354 1.00 0.00 C ATOM 573 CD1 LEU A 39 7.933 -6.725 1.888 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.687 -8.893 1.826 1.00 0.00 C ATOM 0 H LEU A 39 8.191 -10.666 0.524 1.00 0.00 H new ATOM 0 HA LEU A 39 8.997 -8.093 -0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.173 -9.905 2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.048 -8.388 2.360 1.00 0.00 H new ATOM 0 HG LEU A 39 7.881 -8.180 3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.019 -6.229 2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.795 -6.213 2.315 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.995 -6.694 0.800 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.790 -8.367 2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.718 -8.916 0.737 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.670 -9.913 2.210 1.00 0.00 H new ATOM 586 N LYS A 40 11.494 -10.207 0.118 1.00 0.00 N ATOM 587 CA LYS A 40 12.917 -10.377 -0.152 1.00 0.00 C ATOM 588 C LYS A 40 13.303 -9.715 -1.471 1.00 0.00 C ATOM 589 O LYS A 40 14.415 -9.211 -1.621 1.00 0.00 O ATOM 590 CB LYS A 40 13.275 -11.864 -0.191 1.00 0.00 C ATOM 591 CG LYS A 40 13.242 -12.533 1.172 1.00 0.00 C ATOM 592 CD LYS A 40 14.583 -12.428 1.879 1.00 0.00 C ATOM 593 CE LYS A 40 14.560 -13.130 3.227 1.00 0.00 C ATOM 594 NZ LYS A 40 15.711 -12.727 4.083 1.00 0.00 N ATOM 0 H LYS A 40 10.996 -11.075 0.314 1.00 0.00 H new ATOM 0 HA LYS A 40 13.474 -9.896 0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.582 -12.379 -0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.271 -11.978 -0.619 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.469 -12.071 1.786 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.972 -13.583 1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 40 15.360 -12.866 1.253 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.840 -11.378 2.019 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.627 -12.899 3.741 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.581 -14.209 3.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 15.659 -13.228 4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.602 -12.971 3.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 15.677 -11.701 4.250 1.00 0.00 H new ATOM 608 N GLY A 41 12.377 -9.721 -2.424 1.00 0.00 N ATOM 609 CA GLY A 41 12.640 -9.117 -3.718 1.00 0.00 C ATOM 610 C GLY A 41 12.617 -7.602 -3.666 1.00 0.00 C ATOM 611 O GLY A 41 13.619 -6.949 -3.962 1.00 0.00 O ATOM 0 H GLY A 41 11.449 -10.133 -2.324 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.613 -9.450 -4.080 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.897 -9.464 -4.435 1.00 0.00 H new ATOM 615 N LEU A 42 11.473 -7.042 -3.291 1.00 0.00 N ATOM 616 CA LEU A 42 11.323 -5.593 -3.203 1.00 0.00 C ATOM 617 C LEU A 42 12.435 -4.981 -2.356 1.00 0.00 C ATOM 618 O LEU A 42 12.975 -3.927 -2.690 1.00 0.00 O ATOM 619 CB LEU A 42 9.959 -5.237 -2.609 1.00 0.00 C ATOM 620 CG LEU A 42 8.757 -5.408 -3.539 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.464 -5.430 -2.740 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.725 -4.297 -4.579 1.00 0.00 C ATOM 0 H LEU A 42 10.635 -7.568 -3.043 1.00 0.00 H new ATOM 0 HA LEU A 42 11.392 -5.183 -4.211 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.799 -5.852 -1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.990 -4.200 -2.275 1.00 0.00 H new ATOM 0 HG LEU A 42 8.856 -6.361 -4.058 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.619 -5.552 -3.418 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.486 -6.261 -2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.358 -4.493 -2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.863 -4.435 -5.232 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.650 -3.332 -4.078 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.639 -4.328 -5.173 1.00 0.00 H new ATOM 634 N SER A 43 12.772 -5.651 -1.258 1.00 0.00 N ATOM 635 CA SER A 43 13.818 -5.173 -0.362 1.00 0.00 C ATOM 636 C SER A 43 14.997 -4.612 -1.153 1.00 0.00 C ATOM 637 O SER A 43 15.531 -3.552 -0.826 1.00 0.00 O ATOM 638 CB SER A 43 14.295 -6.304 0.550 1.00 0.00 C ATOM 639 OG SER A 43 15.404 -5.897 1.332 1.00 0.00 O ATOM 0 H SER A 43 12.336 -6.526 -0.968 1.00 0.00 H new ATOM 0 HA SER A 43 13.399 -4.374 0.250 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.480 -6.616 1.204 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.570 -7.170 -0.053 1.00 0.00 H new ATOM 0 HG SER A 43 15.344 -4.935 1.510 1.00 0.00 H new ATOM 645 N LYS A 44 15.397 -5.331 -2.196 1.00 0.00 N ATOM 646 CA LYS A 44 16.511 -4.908 -3.036 1.00 0.00 C ATOM 647 C LYS A 44 16.041 -3.933 -4.112 1.00 0.00 C ATOM 648 O LYS A 44 16.705 -2.936 -4.390 1.00 0.00 O ATOM 649 CB LYS A 44 17.175 -6.122 -3.688 1.00 0.00 C ATOM 650 CG LYS A 44 18.386 -5.771 -4.535 1.00 0.00 C ATOM 651 CD LYS A 44 19.213 -7.003 -4.864 1.00 0.00 C ATOM 652 CE LYS A 44 20.283 -7.252 -3.813 1.00 0.00 C ATOM 653 NZ LYS A 44 19.777 -8.095 -2.695 1.00 0.00 N ATOM 0 H LYS A 44 14.966 -6.211 -2.480 1.00 0.00 H new ATOM 0 HA LYS A 44 17.239 -4.400 -2.403 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.477 -6.822 -2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.443 -6.635 -4.311 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.059 -5.294 -5.459 1.00 0.00 H new ATOM 0 HG3 LYS A 44 19.005 -5.047 -4.004 1.00 0.00 H new ATOM 0 HD2 LYS A 44 18.560 -7.873 -4.933 1.00 0.00 H new ATOM 0 HD3 LYS A 44 19.682 -6.878 -5.840 1.00 0.00 H new ATOM 0 HE2 LYS A 44 21.140 -7.740 -4.276 1.00 0.00 H new ATOM 0 HE3 LYS A 44 20.634 -6.298 -3.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 20.572 -8.600 -2.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 19.315 -7.490 -1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.090 -8.784 -3.063 1.00 0.00 H new ATOM 667 N GLN A 45 14.892 -4.229 -4.710 1.00 0.00 N ATOM 668 CA GLN A 45 14.334 -3.378 -5.755 1.00 0.00 C ATOM 669 C GLN A 45 14.344 -1.914 -5.327 1.00 0.00 C ATOM 670 O GLN A 45 14.983 -1.075 -5.963 1.00 0.00 O ATOM 671 CB GLN A 45 12.906 -3.814 -6.089 1.00 0.00 C ATOM 672 CG GLN A 45 12.297 -3.057 -7.258 1.00 0.00 C ATOM 673 CD GLN A 45 11.076 -3.751 -7.829 1.00 0.00 C ATOM 674 OE1 GLN A 45 10.745 -4.871 -7.440 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.398 -3.087 -8.758 1.00 0.00 N ATOM 0 H GLN A 45 14.329 -5.051 -4.489 1.00 0.00 H new ATOM 0 HA GLN A 45 14.956 -3.482 -6.644 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.904 -4.880 -6.317 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.277 -3.675 -5.210 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.021 -2.054 -6.933 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.046 -2.943 -8.042 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.708 -2.160 -9.051 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.567 -3.504 -9.179 1.00 0.00 H new ATOM 684 N LEU A 46 13.632 -1.614 -4.246 1.00 0.00 N ATOM 685 CA LEU A 46 13.558 -0.250 -3.733 1.00 0.00 C ATOM 686 C LEU A 46 14.539 -0.048 -2.582 1.00 0.00 C ATOM 687 O LEU A 46 14.306 0.770 -1.691 1.00 0.00 O ATOM 688 CB LEU A 46 12.136 0.064 -3.267 1.00 0.00 C ATOM 689 CG LEU A 46 11.042 -0.047 -4.329 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.718 -0.442 -3.693 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.900 1.264 -5.089 1.00 0.00 C ATOM 0 H LEU A 46 13.098 -2.296 -3.708 1.00 0.00 H new ATOM 0 HA LEU A 46 13.828 0.431 -4.540 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.887 -0.609 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.122 1.077 -2.864 1.00 0.00 H new ATOM 0 HG LEU A 46 11.328 -0.825 -5.037 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.952 -0.516 -4.464 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.826 -1.406 -3.196 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.426 0.312 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.117 1.166 -5.841 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.638 2.061 -4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.844 1.505 -5.578 1.00 0.00 H new ATOM 703 N ASP A 47 15.636 -0.797 -2.608 1.00 0.00 N ATOM 704 CA ASP A 47 16.654 -0.698 -1.568 1.00 0.00 C ATOM 705 C ASP A 47 16.014 -0.486 -0.199 1.00 0.00 C ATOM 706 O ASP A 47 16.513 0.289 0.617 1.00 0.00 O ATOM 707 CB ASP A 47 17.618 0.448 -1.877 1.00 0.00 C ATOM 708 CG ASP A 47 18.723 0.569 -0.846 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.134 -0.473 -0.291 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.178 1.704 -0.594 1.00 0.00 O ATOM 0 H ASP A 47 15.843 -1.479 -3.337 1.00 0.00 H new ATOM 0 HA ASP A 47 17.210 -1.635 -1.547 1.00 0.00 H new ATOM 0 HB2 ASP A 47 18.059 0.292 -2.862 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.062 1.385 -1.921 1.00 0.00 H new ATOM 715 N TRP A 48 14.908 -1.179 0.044 1.00 0.00 N ATOM 716 CA TRP A 48 14.199 -1.066 1.314 1.00 0.00 C ATOM 717 C TRP A 48 14.420 -2.305 2.173 1.00 0.00 C ATOM 718 O TRP A 48 15.195 -3.191 1.813 1.00 0.00 O ATOM 719 CB TRP A 48 12.703 -0.859 1.070 1.00 0.00 C ATOM 720 CG TRP A 48 12.314 0.583 0.952 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.147 1.642 0.730 1.00 0.00 C ATOM 722 CD2 TRP A 48 10.992 1.125 1.052 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.424 2.809 0.686 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.099 2.519 0.880 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.729 0.568 1.269 1.00 0.00 C ATOM 726 CZ2 TRP A 48 9.991 3.361 0.919 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.630 1.405 1.307 1.00 0.00 C ATOM 728 CH2 TRP A 48 8.766 2.789 1.133 1.00 0.00 C ATOM 0 H TRP A 48 14.482 -1.825 -0.621 1.00 0.00 H new ATOM 0 HA TRP A 48 14.596 -0.202 1.847 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.415 -1.381 0.157 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.143 -1.313 1.887 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.218 1.572 0.607 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.811 3.740 0.534 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.614 -0.497 1.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.094 4.428 0.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.649 0.985 1.474 1.00 0.00 H new ATOM 0 HH2 TRP A 48 7.887 3.416 1.168 1.00 0.00 H new ATOM 739 N SER A 49 13.735 -2.362 3.311 1.00 0.00 N ATOM 740 CA SER A 49 13.861 -3.492 4.223 1.00 0.00 C ATOM 741 C SER A 49 12.546 -4.261 4.319 1.00 0.00 C ATOM 742 O SER A 49 11.465 -3.680 4.220 1.00 0.00 O ATOM 743 CB SER A 49 14.285 -3.010 5.611 1.00 0.00 C ATOM 744 OG SER A 49 14.748 -4.087 6.407 1.00 0.00 O ATOM 0 H SER A 49 13.087 -1.639 3.623 1.00 0.00 H new ATOM 0 HA SER A 49 14.626 -4.161 3.830 1.00 0.00 H new ATOM 0 HB2 SER A 49 15.071 -2.261 5.515 1.00 0.00 H new ATOM 0 HB3 SER A 49 13.442 -2.526 6.104 1.00 0.00 H new ATOM 0 HG SER A 49 15.014 -3.751 7.288 1.00 0.00 H new ATOM 750 N VAL A 50 12.648 -5.572 4.514 1.00 0.00 N ATOM 751 CA VAL A 50 11.468 -6.422 4.625 1.00 0.00 C ATOM 752 C VAL A 50 10.418 -5.789 5.531 1.00 0.00 C ATOM 753 O VAL A 50 9.222 -5.848 5.247 1.00 0.00 O ATOM 754 CB VAL A 50 11.830 -7.815 5.172 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.489 -7.698 6.538 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.592 -8.698 5.242 1.00 0.00 C ATOM 0 H VAL A 50 13.535 -6.068 4.598 1.00 0.00 H new ATOM 0 HA VAL A 50 11.059 -6.529 3.620 1.00 0.00 H new ATOM 0 HB VAL A 50 12.542 -8.280 4.490 1.00 0.00 H new ATOM 0 HG11 VAL A 50 12.738 -8.693 6.908 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.399 -7.104 6.453 1.00 0.00 H new ATOM 0 HG13 VAL A 50 11.803 -7.213 7.233 1.00 0.00 H new ATOM 0 HG21 VAL A 50 10.866 -9.679 5.631 1.00 0.00 H new ATOM 0 HG22 VAL A 50 9.855 -8.239 5.901 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.167 -8.809 4.244 1.00 0.00 H new ATOM 766 N ARG A 51 10.874 -5.183 6.623 1.00 0.00 N ATOM 767 CA ARG A 51 9.974 -4.539 7.572 1.00 0.00 C ATOM 768 C ARG A 51 9.475 -3.204 7.028 1.00 0.00 C ATOM 769 O ARG A 51 8.272 -2.943 6.999 1.00 0.00 O ATOM 770 CB ARG A 51 10.680 -4.324 8.912 1.00 0.00 C ATOM 771 CG ARG A 51 11.914 -3.443 8.815 1.00 0.00 C ATOM 772 CD ARG A 51 12.754 -3.520 10.081 1.00 0.00 C ATOM 773 NE ARG A 51 13.579 -4.725 10.118 1.00 0.00 N ATOM 774 CZ ARG A 51 14.034 -5.270 11.241 1.00 0.00 C ATOM 775 NH1 ARG A 51 13.745 -4.720 12.412 1.00 0.00 N ATOM 776 NH2 ARG A 51 14.778 -6.367 11.193 1.00 0.00 N ATOM 0 H ARG A 51 11.861 -5.125 6.872 1.00 0.00 H new ATOM 0 HA ARG A 51 9.116 -5.194 7.722 1.00 0.00 H new ATOM 0 HB2 ARG A 51 9.978 -3.876 9.615 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.967 -5.293 9.322 1.00 0.00 H new ATOM 0 HG2 ARG A 51 12.515 -3.750 7.959 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.612 -2.410 8.639 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.394 -2.640 10.145 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.099 -3.502 10.952 1.00 0.00 H new ATOM 0 HE ARG A 51 13.819 -5.172 9.233 1.00 0.00 H new ATOM 0 HH11 ARG A 51 13.172 -3.877 12.452 1.00 0.00 H new ATOM 0 HH12 ARG A 51 14.095 -5.140 13.273 1.00 0.00 H new ATOM 0 HH21 ARG A 51 15.001 -6.793 10.293 1.00 0.00 H new ATOM 0 HH22 ARG A 51 15.127 -6.785 12.056 1.00 0.00 H new ATOM 790 N LYS A 52 10.407 -2.361 6.597 1.00 0.00 N ATOM 791 CA LYS A 52 10.064 -1.053 6.052 1.00 0.00 C ATOM 792 C LYS A 52 8.967 -1.172 4.999 1.00 0.00 C ATOM 793 O LYS A 52 7.965 -0.458 5.049 1.00 0.00 O ATOM 794 CB LYS A 52 11.302 -0.390 5.443 1.00 0.00 C ATOM 795 CG LYS A 52 11.135 1.099 5.195 1.00 0.00 C ATOM 796 CD LYS A 52 12.439 1.740 4.753 1.00 0.00 C ATOM 797 CE LYS A 52 12.272 3.232 4.506 1.00 0.00 C ATOM 798 NZ LYS A 52 13.253 3.743 3.509 1.00 0.00 N ATOM 0 H LYS A 52 11.407 -2.561 6.615 1.00 0.00 H new ATOM 0 HA LYS A 52 9.693 -0.434 6.868 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.151 -0.546 6.108 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.541 -0.882 4.500 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.373 1.258 4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.781 1.583 6.105 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.201 1.580 5.516 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.793 1.257 3.842 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.260 3.431 4.154 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.394 3.771 5.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.186 4.780 3.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.215 3.472 3.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.044 3.335 2.576 1.00 0.00 H new ATOM 812 N ILE A 53 9.163 -2.079 4.048 1.00 0.00 N ATOM 813 CA ILE A 53 8.189 -2.293 2.985 1.00 0.00 C ATOM 814 C ILE A 53 6.813 -2.615 3.557 1.00 0.00 C ATOM 815 O ILE A 53 5.839 -1.910 3.291 1.00 0.00 O ATOM 816 CB ILE A 53 8.622 -3.434 2.046 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.010 -3.150 1.469 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.605 -3.616 0.929 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.633 -4.343 0.778 1.00 0.00 C ATOM 0 H ILE A 53 9.987 -2.677 3.992 1.00 0.00 H new ATOM 0 HA ILE A 53 8.135 -1.365 2.415 1.00 0.00 H new ATOM 0 HB ILE A 53 8.670 -4.359 2.621 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.938 -2.326 0.759 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.669 -2.821 2.273 1.00 0.00 H new ATOM 0 HG21 ILE A 53 7.925 -4.426 0.274 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.633 -3.859 1.358 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.527 -2.693 0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.615 -4.069 0.394 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.738 -5.162 1.490 1.00 0.00 H new ATOM 0 HD13 ILE A 53 9.996 -4.659 -0.048 1.00 0.00 H new ATOM 831 N GLN A 54 6.741 -3.683 4.345 1.00 0.00 N ATOM 832 CA GLN A 54 5.483 -4.097 4.956 1.00 0.00 C ATOM 833 C GLN A 54 4.691 -2.889 5.445 1.00 0.00 C ATOM 834 O GLN A 54 3.485 -2.791 5.213 1.00 0.00 O ATOM 835 CB GLN A 54 5.748 -5.053 6.121 1.00 0.00 C ATOM 836 CG GLN A 54 6.154 -6.450 5.681 1.00 0.00 C ATOM 837 CD GLN A 54 6.603 -7.320 6.839 1.00 0.00 C ATOM 838 OE1 GLN A 54 7.073 -6.818 7.861 1.00 0.00 O ATOM 839 NE2 GLN A 54 6.460 -8.631 6.685 1.00 0.00 N ATOM 0 H GLN A 54 7.538 -4.277 4.575 1.00 0.00 H new ATOM 0 HA GLN A 54 4.893 -4.613 4.198 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.534 -4.636 6.750 1.00 0.00 H new ATOM 0 HB3 GLN A 54 4.850 -5.121 6.736 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.313 -6.927 5.178 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.961 -6.377 4.952 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.066 -9.003 5.821 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.744 -9.266 7.431 1.00 0.00 H new ATOM 848 N CYS A 55 5.376 -1.974 6.121 1.00 0.00 N ATOM 849 CA CYS A 55 4.735 -0.772 6.643 1.00 0.00 C ATOM 850 C CYS A 55 3.980 -0.036 5.542 1.00 0.00 C ATOM 851 O CYS A 55 2.838 0.384 5.732 1.00 0.00 O ATOM 852 CB CYS A 55 5.777 0.155 7.271 1.00 0.00 C ATOM 853 SG CYS A 55 5.075 1.589 8.119 1.00 0.00 S ATOM 0 H CYS A 55 6.374 -2.041 6.321 1.00 0.00 H new ATOM 0 HA CYS A 55 4.020 -1.075 7.408 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.375 -0.416 7.981 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.454 0.503 6.491 1.00 0.00 H new ATOM 0 HG CYS A 55 6.034 2.311 8.618 1.00 0.00 H new ATOM 859 N TRP A 56 4.624 0.119 4.391 1.00 0.00 N ATOM 860 CA TRP A 56 4.014 0.806 3.259 1.00 0.00 C ATOM 861 C TRP A 56 2.712 0.127 2.847 1.00 0.00 C ATOM 862 O TRP A 56 1.718 0.792 2.556 1.00 0.00 O ATOM 863 CB TRP A 56 4.982 0.843 2.075 1.00 0.00 C ATOM 864 CG TRP A 56 4.427 1.551 0.876 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.740 2.811 0.452 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.463 1.041 -0.051 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.027 3.115 -0.683 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.238 2.045 -1.013 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.770 -0.167 -0.163 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.348 1.876 -2.070 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.887 -0.333 -1.213 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.683 0.684 -2.156 1.00 0.00 C ATOM 0 H TRP A 56 5.569 -0.222 4.217 1.00 0.00 H new ATOM 0 HA TRP A 56 3.788 1.827 3.565 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.904 1.335 2.384 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.243 -0.178 1.797 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.444 3.471 0.937 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.077 3.995 -1.196 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.922 -0.957 0.558 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.188 2.659 -2.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.345 -1.262 -1.309 1.00 0.00 H new ATOM 0 HH2 TRP A 56 0.987 0.523 -2.966 1.00 0.00 H new ATOM 883 N PHE A 57 2.725 -1.202 2.824 1.00 0.00 N ATOM 884 CA PHE A 57 1.546 -1.971 2.447 1.00 0.00 C ATOM 885 C PHE A 57 0.371 -1.652 3.366 1.00 0.00 C ATOM 886 O PHE A 57 -0.691 -1.227 2.910 1.00 0.00 O ATOM 887 CB PHE A 57 1.852 -3.470 2.493 1.00 0.00 C ATOM 888 CG PHE A 57 2.437 -4.002 1.216 1.00 0.00 C ATOM 889 CD1 PHE A 57 3.806 -3.980 1.004 1.00 0.00 C ATOM 890 CD2 PHE A 57 1.618 -4.524 0.228 1.00 0.00 C ATOM 891 CE1 PHE A 57 4.348 -4.469 -0.170 1.00 0.00 C ATOM 892 CE2 PHE A 57 2.154 -5.016 -0.947 1.00 0.00 C ATOM 893 CZ PHE A 57 3.520 -4.987 -1.147 1.00 0.00 C ATOM 0 H PHE A 57 3.539 -1.768 3.062 1.00 0.00 H new ATOM 0 HA PHE A 57 1.273 -1.694 1.429 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.546 -3.666 3.310 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.934 -4.013 2.717 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.457 -3.576 1.765 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.549 -4.547 0.378 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.417 -4.446 -0.323 1.00 0.00 H new ATOM 0 HE2 PHE A 57 1.505 -5.423 -1.708 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.940 -5.369 -2.066 1.00 0.00 H new ATOM 903 N ARG A 58 0.569 -1.861 4.664 1.00 0.00 N ATOM 904 CA ARG A 58 -0.474 -1.597 5.648 1.00 0.00 C ATOM 905 C ARG A 58 -1.103 -0.226 5.420 1.00 0.00 C ATOM 906 O ARG A 58 -2.321 -0.105 5.283 1.00 0.00 O ATOM 907 CB ARG A 58 0.100 -1.677 7.064 1.00 0.00 C ATOM 908 CG ARG A 58 0.450 -3.091 7.500 1.00 0.00 C ATOM 909 CD ARG A 58 1.498 -3.090 8.602 1.00 0.00 C ATOM 910 NE ARG A 58 1.879 -4.444 8.995 1.00 0.00 N ATOM 911 CZ ARG A 58 1.122 -5.231 9.752 1.00 0.00 C ATOM 912 NH1 ARG A 58 -0.052 -4.801 10.194 1.00 0.00 N ATOM 913 NH2 ARG A 58 1.538 -6.451 10.067 1.00 0.00 N ATOM 0 H ARG A 58 1.442 -2.212 5.058 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.248 -2.356 5.533 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.994 -1.057 7.120 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.623 -1.258 7.764 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.449 -3.598 7.851 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.820 -3.656 6.644 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.381 -2.549 8.262 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.111 -2.556 9.470 1.00 0.00 H new ATOM 0 HE ARG A 58 2.776 -4.806 8.670 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.376 -3.864 9.953 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.631 -5.407 10.775 1.00 0.00 H new ATOM 0 HH21 ARG A 58 2.440 -6.786 9.728 1.00 0.00 H new ATOM 0 HH22 ARG A 58 0.956 -7.054 10.648 1.00 0.00 H new ATOM 927 N HIS A 59 -0.265 0.805 5.380 1.00 0.00 N ATOM 928 CA HIS A 59 -0.739 2.168 5.169 1.00 0.00 C ATOM 929 C HIS A 59 -1.652 2.242 3.949 1.00 0.00 C ATOM 930 O HIS A 59 -2.568 3.063 3.897 1.00 0.00 O ATOM 931 CB HIS A 59 0.445 3.121 4.993 1.00 0.00 C ATOM 932 CG HIS A 59 0.063 4.568 5.056 1.00 0.00 C ATOM 933 ND1 HIS A 59 -0.732 5.178 4.110 1.00 0.00 N ATOM 934 CD2 HIS A 59 0.372 5.526 5.961 1.00 0.00 C ATOM 935 CE1 HIS A 59 -0.895 6.450 4.429 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.236 6.686 5.549 1.00 0.00 N ATOM 0 H HIS A 59 0.746 0.722 5.491 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.310 2.468 6.048 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.185 2.915 5.766 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.922 2.921 4.034 1.00 0.00 H new ATOM 0 HD1 HIS A 59 -1.132 4.719 3.291 1.00 0.00 H new ATOM 0 HD2 HIS A 59 0.983 5.401 6.843 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -1.469 7.173 3.869 1.00 0.00 H new