USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 367 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 17 HIS :FLIP no HE2:sc= -0.0328 F(o=-1,f=-0.033) USER MOD Single : A 19 GLN : amide:sc= -1.65 K(o=-1.7,f=-5.4!) USER MOD Single : A 21 SER OG : rot -74:sc= 0.492 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -110:sc= -0.245 USER MOD Single : A 28 CYS SG : rot 84:sc= 0.232 USER MOD Single : A 30 ASN :FLIP amide:sc= -2.62 F(o=-7.3!,f=-2.6) USER MOD Single : A 31 GLN : amide:sc= -0.0777 K(o=-0.078,f=-1.5!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.176 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 42 THR OG1 : rot -14:sc= 0.0865 USER MOD Single : A 43 LYS NZ :NH3+ -144:sc= -0.544 (180deg=-1.96!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0852 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -3.181 8.081 12.985 1.00 0.00 N ATOM 219 CA HIS A 17 -3.330 6.634 13.080 1.00 0.00 C ATOM 220 C HIS A 17 -4.706 6.264 13.625 1.00 0.00 C ATOM 221 O HIS A 17 -5.269 5.231 13.264 1.00 0.00 O ATOM 222 CB HIS A 17 -2.240 6.045 13.975 1.00 0.00 C ATOM 223 CG HIS A 17 -2.140 4.553 13.896 1.00 0.00 C ATOM 224 ND1 HIS A 17 -3.062 3.590 14.131 1.00 0.00 N flip ATOM 225 CD2 HIS A 17 -0.982 3.894 13.540 1.00 0.00 C flip ATOM 226 CE1 HIS A 17 -2.452 2.380 13.913 1.00 0.00 C flip ATOM 227 NE2 HIS A 17 -1.198 2.590 13.557 1.00 0.00 N flip ATOM 0 HA HIS A 17 -3.231 6.217 12.078 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.280 6.480 13.698 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.435 6.333 15.008 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -4.030 3.736 14.417 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.046 4.369 13.287 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.922 1.413 14.016 1.00 0.00 H new ATOM 236 N GLU A 18 -5.241 7.115 14.495 1.00 0.00 N ATOM 237 CA GLU A 18 -6.551 6.876 15.090 1.00 0.00 C ATOM 238 C GLU A 18 -7.545 6.388 14.040 1.00 0.00 C ATOM 239 O GLU A 18 -8.238 5.392 14.243 1.00 0.00 O ATOM 240 CB GLU A 18 -7.076 8.152 15.751 1.00 0.00 C ATOM 241 CG GLU A 18 -6.491 8.408 17.130 1.00 0.00 C ATOM 242 CD GLU A 18 -7.298 9.414 17.928 1.00 0.00 C ATOM 243 OE1 GLU A 18 -7.613 10.491 17.380 1.00 0.00 O ATOM 244 OE2 GLU A 18 -7.614 9.124 19.101 1.00 0.00 O ATOM 0 H GLU A 18 -4.788 7.975 14.803 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.441 6.101 15.849 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.853 9.003 15.107 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.161 8.089 15.832 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.442 7.468 17.680 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.468 8.769 17.025 1.00 0.00 H new ATOM 251 N GLN A 19 -7.607 7.098 12.918 1.00 0.00 N ATOM 252 CA GLN A 19 -8.517 6.737 11.836 1.00 0.00 C ATOM 253 C GLN A 19 -7.925 5.627 10.975 1.00 0.00 C ATOM 254 O GLN A 19 -8.621 4.685 10.595 1.00 0.00 O ATOM 255 CB GLN A 19 -8.824 7.962 10.972 1.00 0.00 C ATOM 256 CG GLN A 19 -7.582 8.680 10.470 1.00 0.00 C ATOM 257 CD GLN A 19 -7.900 9.738 9.432 1.00 0.00 C ATOM 258 OE1 GLN A 19 -7.915 9.462 8.232 1.00 0.00 O ATOM 259 NE2 GLN A 19 -8.153 10.959 9.889 1.00 0.00 N ATOM 0 H GLN A 19 -7.039 7.925 12.734 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.444 6.372 12.279 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.424 7.652 10.117 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.429 8.661 11.549 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.070 9.145 11.313 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.894 7.951 10.042 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.130 11.143 10.892 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.371 11.713 9.237 1.00 0.00 H new ATOM 268 N LEU A 20 -6.638 5.744 10.669 1.00 0.00 N ATOM 269 CA LEU A 20 -5.951 4.750 9.851 1.00 0.00 C ATOM 270 C LEU A 20 -6.430 3.342 10.191 1.00 0.00 C ATOM 271 O LEU A 20 -6.749 2.552 9.303 1.00 0.00 O ATOM 272 CB LEU A 20 -4.440 4.851 10.054 1.00 0.00 C ATOM 273 CG LEU A 20 -3.580 3.971 9.144 1.00 0.00 C ATOM 274 CD1 LEU A 20 -3.834 4.306 7.683 1.00 0.00 C ATOM 275 CD2 LEU A 20 -2.105 4.135 9.481 1.00 0.00 C ATOM 0 H LEU A 20 -6.048 6.518 10.975 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.184 4.950 8.805 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.143 5.889 9.908 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.215 4.597 11.090 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.857 2.930 9.311 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.214 3.670 7.051 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.885 4.137 7.448 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.586 5.352 7.501 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.509 3.502 8.824 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.814 5.176 9.343 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.934 3.845 10.518 1.00 0.00 H new ATOM 287 N SER A 21 -6.478 3.035 11.484 1.00 0.00 N ATOM 288 CA SER A 21 -6.915 1.722 11.941 1.00 0.00 C ATOM 289 C SER A 21 -8.219 1.315 11.259 1.00 0.00 C ATOM 290 O SER A 21 -8.266 0.329 10.526 1.00 0.00 O ATOM 291 CB SER A 21 -7.100 1.723 13.460 1.00 0.00 C ATOM 292 OG SER A 21 -7.952 2.778 13.869 1.00 0.00 O ATOM 0 H SER A 21 -6.220 3.678 12.233 1.00 0.00 H new ATOM 0 HA SER A 21 -6.145 0.998 11.676 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.519 0.769 13.779 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.130 1.825 13.948 1.00 0.00 H new ATOM 0 HG SER A 21 -7.471 3.630 13.808 1.00 0.00 H new ATOM 298 N ALA A 22 -9.274 2.084 11.509 1.00 0.00 N ATOM 299 CA ALA A 22 -10.577 1.806 10.918 1.00 0.00 C ATOM 300 C ALA A 22 -10.441 1.389 9.457 1.00 0.00 C ATOM 301 O ALA A 22 -11.048 0.409 9.022 1.00 0.00 O ATOM 302 CB ALA A 22 -11.482 3.024 11.038 1.00 0.00 C ATOM 0 H ALA A 22 -9.252 2.903 12.116 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.026 0.977 11.465 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.452 2.802 10.592 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.615 3.276 12.090 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.028 3.867 10.517 1.00 0.00 H new ATOM 308 N LEU A 23 -9.641 2.136 8.706 1.00 0.00 N ATOM 309 CA LEU A 23 -9.425 1.844 7.293 1.00 0.00 C ATOM 310 C LEU A 23 -8.758 0.484 7.114 1.00 0.00 C ATOM 311 O LEU A 23 -9.182 -0.324 6.287 1.00 0.00 O ATOM 312 CB LEU A 23 -8.566 2.935 6.651 1.00 0.00 C ATOM 313 CG LEU A 23 -9.306 4.199 6.210 1.00 0.00 C ATOM 314 CD1 LEU A 23 -8.318 5.295 5.842 1.00 0.00 C ATOM 315 CD2 LEU A 23 -10.228 3.894 5.038 1.00 0.00 C ATOM 0 H LEU A 23 -9.131 2.949 9.051 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.397 1.819 6.800 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.789 3.222 7.359 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.064 2.510 5.782 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.914 4.551 7.043 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.863 6.186 5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.698 5.532 6.707 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.684 4.953 5.024 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.747 4.804 4.737 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.640 3.517 4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.958 3.142 5.336 1.00 0.00 H new ATOM 327 N LYS A 24 -7.713 0.237 7.895 1.00 0.00 N ATOM 328 CA LYS A 24 -6.987 -1.026 7.827 1.00 0.00 C ATOM 329 C LYS A 24 -7.935 -2.208 8.001 1.00 0.00 C ATOM 330 O LYS A 24 -7.842 -3.202 7.282 1.00 0.00 O ATOM 331 CB LYS A 24 -5.897 -1.071 8.901 1.00 0.00 C ATOM 332 CG LYS A 24 -4.812 -0.026 8.709 1.00 0.00 C ATOM 333 CD LYS A 24 -3.655 -0.242 9.671 1.00 0.00 C ATOM 334 CE LYS A 24 -2.795 -1.425 9.252 1.00 0.00 C ATOM 335 NZ LYS A 24 -1.995 -1.961 10.388 1.00 0.00 N ATOM 0 H LYS A 24 -7.349 0.895 8.584 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.522 -1.096 6.844 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.356 -0.930 9.879 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.441 -2.061 8.903 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.446 -0.064 7.683 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.232 0.968 8.861 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.042 0.658 9.712 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.042 -0.410 10.676 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.433 -2.214 8.853 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.125 -1.120 8.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.423 -2.766 10.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.368 -1.216 10.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.635 -2.276 11.145 1.00 0.00 H new ATOM 349 N GLY A 25 -8.850 -2.092 8.958 1.00 0.00 N ATOM 350 CA GLY A 25 -9.803 -3.158 9.207 1.00 0.00 C ATOM 351 C GLY A 25 -10.624 -3.499 7.979 1.00 0.00 C ATOM 352 O GLY A 25 -10.811 -4.673 7.655 1.00 0.00 O ATOM 0 H GLY A 25 -8.949 -1.279 9.566 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.269 -4.047 9.542 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.471 -2.863 10.016 1.00 0.00 H new ATOM 356 N SER A 26 -11.119 -2.472 7.295 1.00 0.00 N ATOM 357 CA SER A 26 -11.930 -2.670 6.100 1.00 0.00 C ATOM 358 C SER A 26 -11.077 -3.182 4.944 1.00 0.00 C ATOM 359 O SER A 26 -11.362 -4.230 4.363 1.00 0.00 O ATOM 360 CB SER A 26 -12.616 -1.362 5.701 1.00 0.00 C ATOM 361 OG SER A 26 -13.872 -1.228 6.345 1.00 0.00 O ATOM 0 H SER A 26 -10.972 -1.495 7.548 1.00 0.00 H new ATOM 0 HA SER A 26 -12.691 -3.417 6.327 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.978 -0.518 5.963 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.753 -1.335 4.620 1.00 0.00 H new ATOM 0 HG SER A 26 -14.590 -1.322 5.685 1.00 0.00 H new ATOM 367 N PHE A 27 -10.028 -2.436 4.614 1.00 0.00 N ATOM 368 CA PHE A 27 -9.133 -2.812 3.526 1.00 0.00 C ATOM 369 C PHE A 27 -8.830 -4.308 3.564 1.00 0.00 C ATOM 370 O PHE A 27 -8.894 -4.990 2.541 1.00 0.00 O ATOM 371 CB PHE A 27 -7.830 -2.014 3.611 1.00 0.00 C ATOM 372 CG PHE A 27 -6.900 -2.262 2.457 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.302 -3.499 2.284 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.622 -1.255 1.546 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.446 -3.731 1.224 1.00 0.00 C ATOM 376 CE2 PHE A 27 -5.768 -1.481 0.484 1.00 0.00 C ATOM 377 CZ PHE A 27 -5.178 -2.719 0.323 1.00 0.00 C ATOM 0 H PHE A 27 -9.777 -1.567 5.085 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.630 -2.583 2.583 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -8.066 -0.951 3.655 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.319 -2.266 4.540 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.507 -4.293 2.987 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -7.078 -0.284 1.668 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.988 -4.701 1.101 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.562 -0.689 -0.221 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.508 -2.896 -0.506 1.00 0.00 H new ATOM 387 N CYS A 28 -8.501 -4.808 4.750 1.00 0.00 N ATOM 388 CA CYS A 28 -8.187 -6.222 4.921 1.00 0.00 C ATOM 389 C CYS A 28 -9.335 -7.099 4.429 1.00 0.00 C ATOM 390 O CYS A 28 -9.138 -7.989 3.600 1.00 0.00 O ATOM 391 CB CYS A 28 -7.893 -6.526 6.391 1.00 0.00 C ATOM 392 SG CYS A 28 -6.267 -5.965 6.950 1.00 0.00 S ATOM 0 H CYS A 28 -8.445 -4.256 5.606 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.302 -6.446 4.326 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.659 -6.057 7.008 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.969 -7.602 6.551 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.332 -4.711 7.285 1.00 0.00 H new ATOM 398 N ARG A 29 -10.532 -6.840 4.944 1.00 0.00 N ATOM 399 CA ARG A 29 -11.711 -7.607 4.559 1.00 0.00 C ATOM 400 C ARG A 29 -11.936 -7.537 3.051 1.00 0.00 C ATOM 401 O ARG A 29 -11.926 -8.558 2.364 1.00 0.00 O ATOM 402 CB ARG A 29 -12.948 -7.086 5.295 1.00 0.00 C ATOM 403 CG ARG A 29 -14.173 -7.969 5.126 1.00 0.00 C ATOM 404 CD ARG A 29 -14.021 -9.283 5.877 1.00 0.00 C ATOM 405 NE ARG A 29 -14.069 -9.094 7.324 1.00 0.00 N ATOM 406 CZ ARG A 29 -13.621 -9.990 8.197 1.00 0.00 C ATOM 407 NH1 ARG A 29 -13.095 -11.130 7.771 1.00 0.00 N ATOM 408 NH2 ARG A 29 -13.699 -9.747 9.498 1.00 0.00 N ATOM 0 H ARG A 29 -10.711 -6.105 5.629 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.543 -8.648 4.836 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.718 -6.997 6.357 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.180 -6.084 4.934 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -15.056 -7.442 5.488 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.334 -8.171 4.067 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.813 -9.968 5.574 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.075 -9.750 5.603 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.468 -8.227 7.684 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.033 -11.321 6.771 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.752 -11.816 8.443 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.103 -8.871 9.830 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.355 -10.436 10.167 1.00 0.00 H new ATOM 422 N ASN A 30 -12.140 -6.325 2.544 1.00 0.00 N ATOM 423 CA ASN A 30 -12.368 -6.123 1.118 1.00 0.00 C ATOM 424 C ASN A 30 -11.458 -5.026 0.572 1.00 0.00 C ATOM 425 O ASN A 30 -11.128 -4.073 1.276 1.00 0.00 O ATOM 426 CB ASN A 30 -13.832 -5.760 0.862 1.00 0.00 C ATOM 427 CG ASN A 30 -14.074 -4.264 0.903 1.00 0.00 C ATOM 428 OD1 ASN A 30 -13.945 -3.612 -0.246 1.00 0.00 O flip ATOM 429 ND2 ASN A 30 -14.373 -3.701 1.957 1.00 0.00 N flip ATOM 0 H ASN A 30 -12.152 -5.469 3.099 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.135 -7.054 0.602 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.134 -6.147 -0.111 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -14.460 -6.247 1.608 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -14.461 -4.242 2.817 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.532 -2.694 1.970 1.00 0.00 H new ATOM 436 N GLN A 31 -11.058 -5.170 -0.687 1.00 0.00 N ATOM 437 CA GLN A 31 -10.186 -4.192 -1.327 1.00 0.00 C ATOM 438 C GLN A 31 -10.988 -3.255 -2.225 1.00 0.00 C ATOM 439 O GLN A 31 -10.693 -2.062 -2.316 1.00 0.00 O ATOM 440 CB GLN A 31 -9.104 -4.899 -2.145 1.00 0.00 C ATOM 441 CG GLN A 31 -7.934 -5.390 -1.309 1.00 0.00 C ATOM 442 CD GLN A 31 -7.195 -6.543 -1.959 1.00 0.00 C ATOM 443 OE1 GLN A 31 -7.490 -6.924 -3.092 1.00 0.00 O ATOM 444 NE2 GLN A 31 -6.228 -7.106 -1.244 1.00 0.00 N ATOM 0 H GLN A 31 -11.323 -5.954 -1.284 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.711 -3.600 -0.545 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -9.549 -5.747 -2.665 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.733 -4.216 -2.909 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.240 -4.566 -1.143 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.298 -5.702 -0.330 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.017 -6.758 -0.309 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -5.696 -7.886 -1.630 1.00 0.00 H new ATOM 453 N PHE A 32 -12.001 -3.801 -2.888 1.00 0.00 N ATOM 454 CA PHE A 32 -12.845 -3.013 -3.779 1.00 0.00 C ATOM 455 C PHE A 32 -14.248 -2.854 -3.202 1.00 0.00 C ATOM 456 O PHE A 32 -15.184 -3.561 -3.575 1.00 0.00 O ATOM 457 CB PHE A 32 -12.920 -3.673 -5.159 1.00 0.00 C ATOM 458 CG PHE A 32 -11.587 -3.795 -5.838 1.00 0.00 C ATOM 459 CD1 PHE A 32 -10.641 -4.698 -5.380 1.00 0.00 C ATOM 460 CD2 PHE A 32 -11.279 -3.005 -6.935 1.00 0.00 C ATOM 461 CE1 PHE A 32 -9.413 -4.814 -6.004 1.00 0.00 C ATOM 462 CE2 PHE A 32 -10.052 -3.117 -7.562 1.00 0.00 C ATOM 463 CZ PHE A 32 -9.117 -4.021 -7.096 1.00 0.00 C ATOM 0 H PHE A 32 -12.258 -4.786 -2.826 1.00 0.00 H new ATOM 0 HA PHE A 32 -12.400 -2.023 -3.880 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.358 -4.666 -5.055 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.591 -3.094 -5.794 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.866 -5.319 -4.525 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -12.005 -2.295 -7.303 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -8.686 -5.524 -5.638 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -9.824 -2.497 -8.417 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.157 -4.108 -7.584 1.00 0.00 H new ATOM 473 N PRO A 33 -14.399 -1.903 -2.268 1.00 0.00 N ATOM 474 CA PRO A 33 -15.683 -1.628 -1.619 1.00 0.00 C ATOM 475 C PRO A 33 -16.690 -0.990 -2.571 1.00 0.00 C ATOM 476 O PRO A 33 -16.402 -0.789 -3.749 1.00 0.00 O ATOM 477 CB PRO A 33 -15.313 -0.651 -0.500 1.00 0.00 C ATOM 478 CG PRO A 33 -14.066 0.011 -0.972 1.00 0.00 C ATOM 479 CD PRO A 33 -13.326 -1.023 -1.776 1.00 0.00 C ATOM 0 HA PRO A 33 -16.164 -2.540 -1.266 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -16.107 0.076 -0.331 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -15.152 -1.172 0.443 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -14.295 0.887 -1.579 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -13.464 0.355 -0.131 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -12.769 -0.571 -2.597 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.607 -1.569 -1.165 1.00 0.00 H new ATOM 487 N GLY A 34 -17.872 -0.674 -2.050 1.00 0.00 N ATOM 488 CA GLY A 34 -18.903 -0.062 -2.868 1.00 0.00 C ATOM 489 C GLY A 34 -19.140 1.391 -2.511 1.00 0.00 C ATOM 490 O GLY A 34 -18.242 2.223 -2.637 1.00 0.00 O ATOM 0 H GLY A 34 -18.134 -0.831 -1.077 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -18.619 -0.133 -3.918 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -19.833 -0.618 -2.751 1.00 0.00 H new ATOM 494 N GLN A 35 -20.353 1.699 -2.063 1.00 0.00 N ATOM 495 CA GLN A 35 -20.706 3.062 -1.687 1.00 0.00 C ATOM 496 C GLN A 35 -20.884 3.183 -0.178 1.00 0.00 C ATOM 497 O GLN A 35 -20.297 4.059 0.458 1.00 0.00 O ATOM 498 CB GLN A 35 -21.989 3.494 -2.400 1.00 0.00 C ATOM 499 CG GLN A 35 -21.766 3.945 -3.835 1.00 0.00 C ATOM 500 CD GLN A 35 -22.963 4.677 -4.409 1.00 0.00 C ATOM 501 OE1 GLN A 35 -23.158 5.866 -4.155 1.00 0.00 O ATOM 502 NE2 GLN A 35 -23.771 3.969 -5.190 1.00 0.00 N ATOM 0 H GLN A 35 -21.108 1.022 -1.952 1.00 0.00 H new ATOM 0 HA GLN A 35 -19.890 3.718 -1.991 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.695 2.663 -2.395 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.450 4.308 -1.840 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -20.893 4.596 -3.876 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.545 3.076 -4.455 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -23.571 2.986 -5.373 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -24.592 4.408 -5.606 1.00 0.00 H new ATOM 511 N SER A 36 -21.697 2.299 0.390 1.00 0.00 N ATOM 512 CA SER A 36 -21.955 2.308 1.826 1.00 0.00 C ATOM 513 C SER A 36 -20.653 2.199 2.612 1.00 0.00 C ATOM 514 O SER A 36 -20.394 2.990 3.517 1.00 0.00 O ATOM 515 CB SER A 36 -22.892 1.160 2.204 1.00 0.00 C ATOM 516 OG SER A 36 -22.272 -0.096 1.993 1.00 0.00 O ATOM 0 H SER A 36 -22.189 1.567 -0.122 1.00 0.00 H new ATOM 0 HA SER A 36 -22.433 3.254 2.079 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.183 1.254 3.250 1.00 0.00 H new ATOM 0 HB3 SER A 36 -23.805 1.222 1.612 1.00 0.00 H new ATOM 0 HG SER A 36 -22.891 -0.813 2.244 1.00 0.00 H new ATOM 522 N GLU A 37 -19.837 1.209 2.259 1.00 0.00 N ATOM 523 CA GLU A 37 -18.562 0.994 2.934 1.00 0.00 C ATOM 524 C GLU A 37 -17.782 2.300 3.052 1.00 0.00 C ATOM 525 O GLU A 37 -17.461 2.747 4.154 1.00 0.00 O ATOM 526 CB GLU A 37 -17.729 -0.043 2.177 1.00 0.00 C ATOM 527 CG GLU A 37 -18.137 -1.479 2.465 1.00 0.00 C ATOM 528 CD GLU A 37 -17.830 -2.415 1.312 1.00 0.00 C ATOM 529 OE1 GLU A 37 -16.711 -2.967 1.280 1.00 0.00 O ATOM 530 OE2 GLU A 37 -18.708 -2.593 0.442 1.00 0.00 O ATOM 0 H GLU A 37 -20.036 0.545 1.511 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.769 0.622 3.938 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.817 0.143 1.107 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.679 0.087 2.437 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -17.619 -1.828 3.359 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -19.205 -1.513 2.681 1.00 0.00 H new ATOM 537 N VAL A 38 -17.481 2.908 1.910 1.00 0.00 N ATOM 538 CA VAL A 38 -16.739 4.164 1.884 1.00 0.00 C ATOM 539 C VAL A 38 -17.458 5.243 2.685 1.00 0.00 C ATOM 540 O VAL A 38 -16.887 5.834 3.601 1.00 0.00 O ATOM 541 CB VAL A 38 -16.530 4.663 0.441 1.00 0.00 C ATOM 542 CG1 VAL A 38 -15.829 6.013 0.440 1.00 0.00 C ATOM 543 CG2 VAL A 38 -15.743 3.642 -0.366 1.00 0.00 C ATOM 0 H VAL A 38 -17.739 2.552 0.990 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.767 3.967 2.336 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.506 4.788 -0.028 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -15.690 6.350 -0.587 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -16.436 6.739 0.981 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -14.858 5.919 0.926 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -15.604 4.010 -1.383 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -14.770 3.483 0.098 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.290 2.700 -0.393 1.00 0.00 H new ATOM 553 N GLU A 39 -18.715 5.495 2.334 1.00 0.00 N ATOM 554 CA GLU A 39 -19.512 6.504 3.020 1.00 0.00 C ATOM 555 C GLU A 39 -19.399 6.349 4.534 1.00 0.00 C ATOM 556 O GLU A 39 -19.390 7.335 5.271 1.00 0.00 O ATOM 557 CB GLU A 39 -20.978 6.405 2.594 1.00 0.00 C ATOM 558 CG GLU A 39 -21.197 6.625 1.107 1.00 0.00 C ATOM 559 CD GLU A 39 -21.406 8.086 0.758 1.00 0.00 C ATOM 560 OE1 GLU A 39 -20.442 8.870 0.881 1.00 0.00 O ATOM 561 OE2 GLU A 39 -22.534 8.445 0.362 1.00 0.00 O ATOM 0 H GLU A 39 -19.203 5.014 1.578 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.127 7.485 2.742 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.361 5.422 2.867 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.560 7.140 3.151 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -20.337 6.243 0.557 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -22.064 6.050 0.782 1.00 0.00 H new ATOM 568 N HIS A 40 -19.314 5.104 4.991 1.00 0.00 N ATOM 569 CA HIS A 40 -19.202 4.818 6.417 1.00 0.00 C ATOM 570 C HIS A 40 -17.775 5.053 6.907 1.00 0.00 C ATOM 571 O HIS A 40 -17.559 5.703 7.930 1.00 0.00 O ATOM 572 CB HIS A 40 -19.621 3.377 6.704 1.00 0.00 C ATOM 573 CG HIS A 40 -19.152 2.871 8.034 1.00 0.00 C ATOM 574 ND1 HIS A 40 -19.402 3.527 9.220 1.00 0.00 N ATOM 575 CD2 HIS A 40 -18.447 1.762 8.361 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.870 2.847 10.219 1.00 0.00 C ATOM 577 NE2 HIS A 40 -18.284 1.771 9.725 1.00 0.00 N ATOM 0 H HIS A 40 -19.321 4.277 4.394 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.868 5.495 6.952 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.708 3.308 6.661 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -19.229 2.730 5.919 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -18.081 1.011 7.677 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.908 3.123 11.262 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -17.791 1.062 10.268 1.00 0.00 H new ATOM 586 N LEU A 41 -16.807 4.520 6.171 1.00 0.00 N ATOM 587 CA LEU A 41 -15.401 4.670 6.532 1.00 0.00 C ATOM 588 C LEU A 41 -14.996 6.141 6.538 1.00 0.00 C ATOM 589 O LEU A 41 -14.606 6.685 7.572 1.00 0.00 O ATOM 590 CB LEU A 41 -14.517 3.891 5.556 1.00 0.00 C ATOM 591 CG LEU A 41 -14.335 2.404 5.859 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.981 1.640 4.591 1.00 0.00 C ATOM 593 CD2 LEU A 41 -13.263 2.204 6.921 1.00 0.00 C ATOM 0 H LEU A 41 -16.969 3.980 5.321 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.264 4.269 7.536 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.940 3.989 4.556 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.533 4.360 5.534 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.277 2.013 6.243 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.855 0.583 4.826 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.782 1.756 3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -13.052 2.033 4.177 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.147 1.140 7.124 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.317 2.611 6.564 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.557 2.718 7.836 1.00 0.00 H new ATOM 605 N THR A 42 -15.091 6.782 5.377 1.00 0.00 N ATOM 606 CA THR A 42 -14.735 8.189 5.249 1.00 0.00 C ATOM 607 C THR A 42 -15.375 9.021 6.355 1.00 0.00 C ATOM 608 O THR A 42 -14.869 10.083 6.718 1.00 0.00 O ATOM 609 CB THR A 42 -15.166 8.755 3.882 1.00 0.00 C ATOM 610 OG1 THR A 42 -14.693 10.099 3.738 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.681 8.727 3.738 1.00 0.00 C ATOM 0 H THR A 42 -15.412 6.348 4.511 1.00 0.00 H new ATOM 0 HA THR A 42 -13.650 8.250 5.334 1.00 0.00 H new ATOM 0 HB THR A 42 -14.731 8.131 3.101 1.00 0.00 H new ATOM 0 HG1 THR A 42 -14.396 10.436 4.609 1.00 0.00 H new ATOM 0 HG21 THR A 42 -16.962 9.131 2.765 1.00 0.00 H new ATOM 0 HG22 THR A 42 -17.035 7.699 3.820 1.00 0.00 H new ATOM 0 HG23 THR A 42 -17.133 9.330 4.526 1.00 0.00 H new ATOM 619 N LYS A 43 -16.488 8.531 6.889 1.00 0.00 N ATOM 620 CA LYS A 43 -17.196 9.227 7.956 1.00 0.00 C ATOM 621 C LYS A 43 -16.475 9.059 9.289 1.00 0.00 C ATOM 622 O LYS A 43 -16.429 9.980 10.103 1.00 0.00 O ATOM 623 CB LYS A 43 -18.630 8.704 8.071 1.00 0.00 C ATOM 624 CG LYS A 43 -19.625 9.461 7.208 1.00 0.00 C ATOM 625 CD LYS A 43 -21.041 8.946 7.406 1.00 0.00 C ATOM 626 CE LYS A 43 -21.737 9.657 8.556 1.00 0.00 C ATOM 627 NZ LYS A 43 -21.263 9.166 9.880 1.00 0.00 N ATOM 0 H LYS A 43 -16.920 7.653 6.600 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.221 10.288 7.708 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -18.647 7.651 7.791 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -18.947 8.763 9.112 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.586 10.523 7.452 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.345 9.364 6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.613 9.089 6.489 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.015 7.874 7.602 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.558 10.730 8.481 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -22.814 9.507 8.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -22.058 9.154 10.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -20.882 8.204 9.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -20.518 9.797 10.238 1.00 0.00 H new ATOM 641 N VAL A 44 -15.910 7.875 9.505 1.00 0.00 N ATOM 642 CA VAL A 44 -15.187 7.586 10.738 1.00 0.00 C ATOM 643 C VAL A 44 -13.823 8.266 10.747 1.00 0.00 C ATOM 644 O VAL A 44 -13.399 8.819 11.763 1.00 0.00 O ATOM 645 CB VAL A 44 -14.994 6.071 10.934 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.539 5.769 12.353 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.278 5.324 10.608 1.00 0.00 C ATOM 0 H VAL A 44 -15.939 7.100 8.842 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.790 7.977 11.557 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.218 5.730 10.249 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -14.408 4.693 12.472 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.592 6.273 12.547 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -15.290 6.123 13.059 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -16.123 4.255 10.752 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -17.076 5.667 11.267 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.556 5.514 9.571 1.00 0.00 H new ATOM 657 N THR A 45 -13.138 8.224 9.609 1.00 0.00 N ATOM 658 CA THR A 45 -11.822 8.835 9.485 1.00 0.00 C ATOM 659 C THR A 45 -11.931 10.346 9.315 1.00 0.00 C ATOM 660 O THR A 45 -10.979 11.081 9.577 1.00 0.00 O ATOM 661 CB THR A 45 -11.039 8.250 8.294 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.587 8.736 7.062 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.086 6.730 8.310 1.00 0.00 C ATOM 0 H THR A 45 -13.474 7.772 8.759 1.00 0.00 H new ATOM 0 HA THR A 45 -11.284 8.614 10.407 1.00 0.00 H new ATOM 0 HB THR A 45 -10.000 8.567 8.380 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.083 8.361 6.310 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.526 6.340 7.460 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.643 6.362 9.236 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.122 6.397 8.246 1.00 0.00 H new ATOM 671 N GLY A 46 -13.098 10.804 8.872 1.00 0.00 N ATOM 672 CA GLY A 46 -13.309 12.226 8.674 1.00 0.00 C ATOM 673 C GLY A 46 -12.854 12.696 7.307 1.00 0.00 C ATOM 674 O GLY A 46 -13.222 13.783 6.861 1.00 0.00 O ATOM 0 H GLY A 46 -13.900 10.216 8.647 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.368 12.454 8.799 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.771 12.780 9.443 1.00 0.00 H new ATOM 678 N LEU A 47 -12.049 11.876 6.640 1.00 0.00 N ATOM 679 CA LEU A 47 -11.541 12.213 5.314 1.00 0.00 C ATOM 680 C LEU A 47 -12.683 12.366 4.315 1.00 0.00 C ATOM 681 O LEU A 47 -13.853 12.208 4.665 1.00 0.00 O ATOM 682 CB LEU A 47 -10.566 11.138 4.832 1.00 0.00 C ATOM 683 CG LEU A 47 -9.350 10.884 5.722 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.581 9.664 5.241 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.447 12.109 5.753 1.00 0.00 C ATOM 0 H LEU A 47 -11.734 10.973 6.995 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.016 13.166 5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -11.114 10.202 4.724 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -10.212 11.416 3.839 1.00 0.00 H new ATOM 0 HG LEU A 47 -9.700 10.690 6.736 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.719 9.499 5.887 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.230 8.789 5.272 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.242 9.828 4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.586 11.910 6.391 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.105 12.335 4.743 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.002 12.960 6.147 1.00 0.00 H new ATOM 697 N SER A 48 -12.336 12.674 3.070 1.00 0.00 N ATOM 698 CA SER A 48 -13.333 12.850 2.020 1.00 0.00 C ATOM 699 C SER A 48 -13.391 11.624 1.115 1.00 0.00 C ATOM 700 O SER A 48 -12.363 11.028 0.789 1.00 0.00 O ATOM 701 CB SER A 48 -13.016 14.096 1.191 1.00 0.00 C ATOM 702 OG SER A 48 -12.971 15.255 2.006 1.00 0.00 O ATOM 0 H SER A 48 -11.372 12.807 2.763 1.00 0.00 H new ATOM 0 HA SER A 48 -14.306 12.976 2.494 1.00 0.00 H new ATOM 0 HB2 SER A 48 -12.059 13.966 0.685 1.00 0.00 H new ATOM 0 HB3 SER A 48 -13.772 14.222 0.416 1.00 0.00 H new ATOM 0 HG SER A 48 -12.765 16.037 1.452 1.00 0.00 H new ATOM 708 N THR A 49 -14.601 11.250 0.711 1.00 0.00 N ATOM 709 CA THR A 49 -14.795 10.095 -0.156 1.00 0.00 C ATOM 710 C THR A 49 -13.651 9.958 -1.154 1.00 0.00 C ATOM 711 O THR A 49 -13.290 8.850 -1.552 1.00 0.00 O ATOM 712 CB THR A 49 -16.126 10.188 -0.927 1.00 0.00 C ATOM 713 OG1 THR A 49 -17.214 10.342 -0.008 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.346 8.946 -1.777 1.00 0.00 C ATOM 0 H THR A 49 -15.462 11.731 0.971 1.00 0.00 H new ATOM 0 HA THR A 49 -14.818 9.216 0.489 1.00 0.00 H new ATOM 0 HB THR A 49 -16.080 11.056 -1.585 1.00 0.00 H new ATOM 0 HG1 THR A 49 -18.056 10.402 -0.505 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.292 9.034 -2.312 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.531 8.847 -2.494 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.373 8.066 -1.135 1.00 0.00 H new ATOM 722 N ARG A 50 -13.084 11.091 -1.557 1.00 0.00 N ATOM 723 CA ARG A 50 -11.982 11.097 -2.510 1.00 0.00 C ATOM 724 C ARG A 50 -10.688 10.635 -1.847 1.00 0.00 C ATOM 725 O ARG A 50 -10.078 9.654 -2.270 1.00 0.00 O ATOM 726 CB ARG A 50 -11.795 12.497 -3.098 1.00 0.00 C ATOM 727 CG ARG A 50 -11.007 12.512 -4.397 1.00 0.00 C ATOM 728 CD ARG A 50 -11.109 13.860 -5.095 1.00 0.00 C ATOM 729 NE ARG A 50 -11.004 13.734 -6.546 1.00 0.00 N ATOM 730 CZ ARG A 50 -12.026 13.409 -7.331 1.00 0.00 C ATOM 731 NH1 ARG A 50 -13.222 13.178 -6.807 1.00 0.00 N ATOM 732 NH2 ARG A 50 -11.852 13.315 -8.643 1.00 0.00 N ATOM 0 H ARG A 50 -13.370 12.016 -1.238 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.226 10.403 -3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.774 12.942 -3.272 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.285 13.124 -2.366 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.961 12.286 -4.192 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -11.379 11.729 -5.058 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -12.059 14.329 -4.840 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -10.320 14.518 -4.730 1.00 0.00 H new ATOM 0 HE ARG A 50 -10.097 13.905 -6.981 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -13.360 13.250 -5.799 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -14.004 12.929 -7.412 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.933 13.492 -9.050 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -12.637 13.066 -9.245 1.00 0.00 H new ATOM 746 N GLU A 51 -10.275 11.351 -0.805 1.00 0.00 N ATOM 747 CA GLU A 51 -9.052 11.015 -0.086 1.00 0.00 C ATOM 748 C GLU A 51 -9.107 9.583 0.442 1.00 0.00 C ATOM 749 O GLU A 51 -8.076 8.938 0.626 1.00 0.00 O ATOM 750 CB GLU A 51 -8.832 11.989 1.074 1.00 0.00 C ATOM 751 CG GLU A 51 -8.150 13.282 0.661 1.00 0.00 C ATOM 752 CD GLU A 51 -8.543 14.455 1.538 1.00 0.00 C ATOM 753 OE1 GLU A 51 -9.666 14.437 2.086 1.00 0.00 O ATOM 754 OE2 GLU A 51 -7.729 15.391 1.677 1.00 0.00 O ATOM 0 H GLU A 51 -10.769 12.166 -0.441 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.218 11.096 -0.783 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -9.795 12.225 1.527 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.230 11.499 1.840 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -7.069 13.148 0.703 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.403 13.507 -0.375 1.00 0.00 H new ATOM 761 N VAL A 52 -10.319 9.095 0.684 1.00 0.00 N ATOM 762 CA VAL A 52 -10.511 7.741 1.189 1.00 0.00 C ATOM 763 C VAL A 52 -10.191 6.704 0.118 1.00 0.00 C ATOM 764 O VAL A 52 -9.357 5.822 0.323 1.00 0.00 O ATOM 765 CB VAL A 52 -11.953 7.524 1.683 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.130 6.111 2.215 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.312 8.551 2.746 1.00 0.00 C ATOM 0 H VAL A 52 -11.183 9.617 0.538 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.826 7.617 2.027 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.630 7.655 0.839 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.156 5.978 2.559 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.917 5.394 1.422 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.444 5.947 3.046 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.335 8.383 3.084 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.630 8.454 3.591 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.229 9.553 2.326 1.00 0.00 H new ATOM 777 N ARG A 53 -10.859 6.817 -1.025 1.00 0.00 N ATOM 778 CA ARG A 53 -10.647 5.889 -2.129 1.00 0.00 C ATOM 779 C ARG A 53 -9.198 5.930 -2.603 1.00 0.00 C ATOM 780 O ARG A 53 -8.618 4.903 -2.956 1.00 0.00 O ATOM 781 CB ARG A 53 -11.585 6.222 -3.291 1.00 0.00 C ATOM 782 CG ARG A 53 -12.979 5.637 -3.134 1.00 0.00 C ATOM 783 CD ARG A 53 -13.861 5.972 -4.328 1.00 0.00 C ATOM 784 NE ARG A 53 -15.181 5.356 -4.223 1.00 0.00 N ATOM 785 CZ ARG A 53 -16.215 5.702 -4.982 1.00 0.00 C ATOM 786 NH1 ARG A 53 -16.082 6.651 -5.897 1.00 0.00 N ATOM 787 NH2 ARG A 53 -17.385 5.095 -4.827 1.00 0.00 N ATOM 0 H ARG A 53 -11.552 7.542 -1.211 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.866 4.883 -1.772 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.663 7.305 -3.385 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.147 5.852 -4.218 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.910 4.555 -3.023 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.436 6.023 -2.223 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.971 7.054 -4.405 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.375 5.635 -5.244 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.316 4.620 -3.529 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.184 7.118 -6.020 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.878 6.914 -6.478 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -17.491 4.363 -4.125 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -18.179 5.361 -5.410 1.00 0.00 H new ATOM 801 N LYS A 54 -8.617 7.126 -2.610 1.00 0.00 N ATOM 802 CA LYS A 54 -7.235 7.304 -3.040 1.00 0.00 C ATOM 803 C LYS A 54 -6.277 6.560 -2.114 1.00 0.00 C ATOM 804 O LYS A 54 -5.397 5.831 -2.573 1.00 0.00 O ATOM 805 CB LYS A 54 -6.877 8.791 -3.074 1.00 0.00 C ATOM 806 CG LYS A 54 -5.522 9.077 -3.699 1.00 0.00 C ATOM 807 CD LYS A 54 -4.389 8.786 -2.730 1.00 0.00 C ATOM 808 CE LYS A 54 -3.101 9.472 -3.158 1.00 0.00 C ATOM 809 NZ LYS A 54 -1.899 8.799 -2.590 1.00 0.00 N ATOM 0 H LYS A 54 -9.083 7.987 -2.322 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.137 6.890 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.645 9.328 -3.630 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.888 9.182 -2.057 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.399 8.471 -4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.477 10.121 -4.010 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.667 9.122 -1.731 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.227 7.710 -2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.035 9.475 -4.246 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.120 10.513 -2.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.042 9.296 -2.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.949 8.818 -1.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -1.867 7.812 -2.917 1.00 0.00 H new ATOM 823 N TRP A 55 -6.455 6.749 -0.812 1.00 0.00 N ATOM 824 CA TRP A 55 -5.607 6.095 0.178 1.00 0.00 C ATOM 825 C TRP A 55 -5.467 4.607 -0.124 1.00 0.00 C ATOM 826 O TRP A 55 -4.360 4.066 -0.129 1.00 0.00 O ATOM 827 CB TRP A 55 -6.182 6.291 1.582 1.00 0.00 C ATOM 828 CG TRP A 55 -5.443 5.527 2.638 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.394 5.972 3.391 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.697 4.181 3.056 1.00 0.00 C ATOM 831 NE1 TRP A 55 -3.981 4.984 4.253 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.765 3.876 4.067 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.622 3.204 2.677 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.733 2.636 4.701 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.588 1.975 3.306 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.649 1.700 4.309 1.00 0.00 C ATOM 0 H TRP A 55 -7.179 7.350 -0.417 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.618 6.551 0.131 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.162 7.352 1.830 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.227 5.983 1.585 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -3.954 6.956 3.320 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.215 5.063 4.922 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.350 3.407 1.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -4.010 2.422 5.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -7.297 1.213 3.020 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.649 0.729 4.782 1.00 0.00 H new ATOM 847 N PHE A 56 -6.594 3.950 -0.376 1.00 0.00 N ATOM 848 CA PHE A 56 -6.596 2.523 -0.678 1.00 0.00 C ATOM 849 C PHE A 56 -5.431 2.160 -1.593 1.00 0.00 C ATOM 850 O PHE A 56 -4.703 1.200 -1.340 1.00 0.00 O ATOM 851 CB PHE A 56 -7.919 2.121 -1.332 1.00 0.00 C ATOM 852 CG PHE A 56 -9.000 1.789 -0.344 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.080 0.523 0.216 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.934 2.742 0.027 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.075 0.214 1.125 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.931 2.439 0.937 1.00 0.00 C ATOM 857 CZ PHE A 56 -11.000 1.174 1.487 1.00 0.00 C ATOM 0 H PHE A 56 -7.518 4.383 -0.377 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.482 1.978 0.259 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.260 2.934 -1.972 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.749 1.258 -1.976 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -8.357 -0.230 -0.061 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.883 3.733 -0.399 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.129 -0.777 1.552 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -11.654 3.191 1.217 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.776 0.936 2.199 1.00 0.00 H new ATOM 867 N SER A 57 -5.261 2.934 -2.661 1.00 0.00 N ATOM 868 CA SER A 57 -4.189 2.691 -3.618 1.00 0.00 C ATOM 869 C SER A 57 -2.825 2.777 -2.939 1.00 0.00 C ATOM 870 O SER A 57 -1.993 1.881 -3.077 1.00 0.00 O ATOM 871 CB SER A 57 -4.263 3.699 -4.766 1.00 0.00 C ATOM 872 OG SER A 57 -5.298 3.363 -5.674 1.00 0.00 O ATOM 0 H SER A 57 -5.852 3.734 -2.885 1.00 0.00 H new ATOM 0 HA SER A 57 -4.314 1.685 -4.018 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.436 4.698 -4.366 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.309 3.727 -5.292 1.00 0.00 H new ATOM 0 HG SER A 57 -5.326 4.023 -6.397 1.00 0.00 H new ATOM 878 N ASP A 58 -2.604 3.863 -2.205 1.00 0.00 N ATOM 879 CA ASP A 58 -1.342 4.067 -1.503 1.00 0.00 C ATOM 880 C ASP A 58 -0.907 2.794 -0.785 1.00 0.00 C ATOM 881 O ASP A 58 0.133 2.215 -1.102 1.00 0.00 O ATOM 882 CB ASP A 58 -1.473 5.214 -0.499 1.00 0.00 C ATOM 883 CG ASP A 58 -0.134 5.643 0.066 1.00 0.00 C ATOM 884 OD1 ASP A 58 0.766 5.982 -0.731 1.00 0.00 O ATOM 885 OD2 ASP A 58 0.015 5.641 1.306 1.00 0.00 O ATOM 0 H ASP A 58 -3.282 4.615 -2.081 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.582 4.324 -2.241 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.949 6.066 -0.985 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.127 4.906 0.317 1.00 0.00 H new ATOM 890 N ARG A 59 -1.709 2.362 0.182 1.00 0.00 N ATOM 891 CA ARG A 59 -1.407 1.158 0.946 1.00 0.00 C ATOM 892 C ARG A 59 -0.818 0.076 0.045 1.00 0.00 C ATOM 893 O ARG A 59 0.249 -0.469 0.328 1.00 0.00 O ATOM 894 CB ARG A 59 -2.668 0.633 1.634 1.00 0.00 C ATOM 895 CG ARG A 59 -2.417 -0.567 2.532 1.00 0.00 C ATOM 896 CD ARG A 59 -3.628 -0.877 3.399 1.00 0.00 C ATOM 897 NE ARG A 59 -3.704 -2.293 3.747 1.00 0.00 N ATOM 898 CZ ARG A 59 -2.928 -2.868 4.660 1.00 0.00 C ATOM 899 NH1 ARG A 59 -2.023 -2.152 5.312 1.00 0.00 N ATOM 900 NH2 ARG A 59 -3.057 -4.162 4.922 1.00 0.00 N ATOM 0 H ARG A 59 -2.574 2.828 0.455 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.669 1.416 1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.108 1.434 2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.400 0.360 0.874 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.174 -1.436 1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.553 -0.373 3.168 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -3.583 -0.282 4.311 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -4.536 -0.584 2.872 1.00 0.00 H new ATOM 0 HE ARG A 59 -4.390 -2.872 3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.921 -1.157 5.114 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.429 -2.596 6.012 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -3.752 -4.717 4.423 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.461 -4.602 5.623 1.00 0.00 H new ATOM 914 N ARG A 60 -1.522 -0.231 -1.040 1.00 0.00 N ATOM 915 CA ARG A 60 -1.071 -1.249 -1.981 1.00 0.00 C ATOM 916 C ARG A 60 0.403 -1.054 -2.327 1.00 0.00 C ATOM 917 O ARG A 60 1.243 -1.890 -1.998 1.00 0.00 O ATOM 918 CB ARG A 60 -1.915 -1.205 -3.256 1.00 0.00 C ATOM 919 CG ARG A 60 -3.402 -1.400 -3.009 1.00 0.00 C ATOM 920 CD ARG A 60 -3.775 -2.874 -2.996 1.00 0.00 C ATOM 921 NE ARG A 60 -3.350 -3.556 -4.216 1.00 0.00 N ATOM 922 CZ ARG A 60 -3.427 -4.872 -4.386 1.00 0.00 C ATOM 923 NH1 ARG A 60 -3.910 -5.642 -3.421 1.00 0.00 N ATOM 924 NH2 ARG A 60 -3.020 -5.419 -5.524 1.00 0.00 N ATOM 0 H ARG A 60 -2.407 0.211 -1.289 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.190 -2.224 -1.508 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.760 -0.246 -3.751 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -1.565 -1.978 -3.940 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.677 -0.945 -2.057 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -3.971 -0.886 -3.784 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.317 -3.356 -2.132 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.854 -2.974 -2.882 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.974 -2.992 -4.978 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.224 -5.225 -2.545 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.968 -6.652 -3.555 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.648 -4.830 -6.269 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.079 -6.429 -5.654 1.00 0.00 H new ATOM 938 N TYR A 61 0.708 0.055 -2.992 1.00 0.00 N ATOM 939 CA TYR A 61 2.078 0.358 -3.385 1.00 0.00 C ATOM 940 C TYR A 61 3.069 -0.142 -2.338 1.00 0.00 C ATOM 941 O TYR A 61 3.970 -0.923 -2.642 1.00 0.00 O ATOM 942 CB TYR A 61 2.251 1.865 -3.589 1.00 0.00 C ATOM 943 CG TYR A 61 3.428 2.226 -4.467 1.00 0.00 C ATOM 944 CD1 TYR A 61 3.609 1.617 -5.703 1.00 0.00 C ATOM 945 CD2 TYR A 61 4.358 3.174 -4.061 1.00 0.00 C ATOM 946 CE1 TYR A 61 4.683 1.944 -6.509 1.00 0.00 C ATOM 947 CE2 TYR A 61 5.434 3.508 -4.861 1.00 0.00 C ATOM 948 CZ TYR A 61 5.593 2.889 -6.083 1.00 0.00 C ATOM 949 OH TYR A 61 6.663 3.219 -6.883 1.00 0.00 O ATOM 0 H TYR A 61 0.024 0.759 -3.270 1.00 0.00 H new ATOM 0 HA TYR A 61 2.281 -0.155 -4.325 1.00 0.00 H new ATOM 0 HB2 TYR A 61 1.341 2.270 -4.031 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.373 2.343 -2.617 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.899 0.876 -6.039 1.00 0.00 H new ATOM 0 HD2 TYR A 61 4.238 3.659 -3.103 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.809 1.462 -7.467 1.00 0.00 H new ATOM 0 HE2 TYR A 61 6.146 4.250 -4.531 1.00 0.00 H new ATOM 0 HH TYR A 61 7.207 3.901 -6.437 1.00 0.00 H new