USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 MET CE :methyl -175:sc= -3.09 (180deg=-3.31) USER MOD Set 1.2: A 53 MET CE :methyl -118:sc= -0.0689 (180deg=0) USER MOD Set 2.1: A 21 MET CE :methyl -137:sc= -2.29 (180deg=-0.0989) USER MOD Set 2.2: A 47 MET CE :methyl 155:sc= -3.78 (180deg=-3.71!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 148:sc= -1.14 (180deg=-2.75!) USER MOD Single : A 27 GLN : amide:sc= -3.32! K(o=-3.3!,f=-1.5) USER MOD Single : A 29 THR OG1 : rot -19:sc= -0.465 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -5.23! C(o=-5.2!,f=-7.8!) USER MOD Single : A 46 ASN : amide:sc= -1.24 K(o=-1.2,f=0.48) USER MOD Single : A 48 ASN : amide:sc= -0.74 K(o=-0.74,f=0.87) USER MOD Single : A 51 GLN : amide:sc= -0.0201 K(o=-0.02,f=-0.76) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.824 3.814 3.233 1.00 0.00 N ATOM 211 CA ALA A 18 15.806 4.637 3.875 1.00 0.00 C ATOM 212 C ALA A 18 15.052 5.476 2.849 1.00 0.00 C ATOM 213 O ALA A 18 13.834 5.361 2.713 1.00 0.00 O ATOM 214 CB ALA A 18 16.440 5.532 4.929 1.00 0.00 C ATOM 0 HA ALA A 18 15.090 3.974 4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.669 6.141 5.401 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.928 4.916 5.684 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.178 6.181 4.459 1.00 0.00 H new ATOM 220 N TRP A 19 15.784 6.321 2.130 1.00 0.00 N ATOM 221 CA TRP A 19 15.182 7.181 1.117 1.00 0.00 C ATOM 222 C TRP A 19 14.515 6.351 0.026 1.00 0.00 C ATOM 223 O TRP A 19 13.517 6.771 -0.562 1.00 0.00 O ATOM 224 CB TRP A 19 16.242 8.097 0.502 1.00 0.00 C ATOM 225 CG TRP A 19 17.075 7.422 -0.545 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.353 6.960 -0.404 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.689 7.135 -1.894 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.784 6.403 -1.584 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.782 6.498 -2.513 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.527 7.353 -2.638 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.744 6.079 -3.840 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.491 6.937 -3.955 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.593 6.305 -4.545 1.00 0.00 C ATOM 0 H TRP A 19 16.793 6.429 2.230 1.00 0.00 H new ATOM 0 HA TRP A 19 14.420 7.792 1.600 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.751 8.965 0.062 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.895 8.467 1.292 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.938 7.023 0.501 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.701 5.986 -1.742 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.672 7.838 -2.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.593 5.593 -4.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.598 7.102 -4.540 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.533 5.990 -5.576 1.00 0.00 H new ATOM 244 N ILE A 20 15.070 5.174 -0.240 1.00 0.00 N ATOM 245 CA ILE A 20 14.526 4.286 -1.260 1.00 0.00 C ATOM 246 C ILE A 20 13.161 3.746 -0.847 1.00 0.00 C ATOM 247 O ILE A 20 12.251 3.637 -1.669 1.00 0.00 O ATOM 248 CB ILE A 20 15.471 3.102 -1.538 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.698 3.573 -2.322 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.739 2.007 -2.298 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.653 2.456 -2.679 1.00 0.00 C ATOM 0 H ILE A 20 15.896 4.813 0.237 1.00 0.00 H new ATOM 0 HA ILE A 20 14.421 4.877 -2.170 1.00 0.00 H new ATOM 0 HB ILE A 20 15.807 2.693 -0.585 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.368 4.064 -3.237 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.230 4.321 -1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.420 1.177 -2.487 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.894 1.655 -1.706 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.377 2.402 -3.247 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.498 2.863 -3.233 1.00 0.00 H new ATOM 0 HD12 ILE A 20 18.013 1.979 -1.767 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.137 1.719 -3.294 1.00 0.00 H new ATOM 263 N MET A 21 13.025 3.411 0.431 1.00 0.00 N ATOM 264 CA MET A 21 11.769 2.886 0.954 1.00 0.00 C ATOM 265 C MET A 21 10.578 3.628 0.355 1.00 0.00 C ATOM 266 O MET A 21 9.556 3.023 0.033 1.00 0.00 O ATOM 267 CB MET A 21 11.740 2.997 2.479 1.00 0.00 C ATOM 268 CG MET A 21 10.466 2.451 3.104 1.00 0.00 C ATOM 269 SD MET A 21 10.590 0.699 3.515 1.00 0.00 S ATOM 270 CE MET A 21 9.474 -0.011 2.307 1.00 0.00 C ATOM 0 H MET A 21 13.769 3.494 1.124 1.00 0.00 H new ATOM 0 HA MET A 21 11.698 1.835 0.673 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.595 2.461 2.890 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.854 4.044 2.761 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.237 3.017 4.007 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.635 2.601 2.415 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.858 -0.773 2.784 1.00 0.00 H new ATOM 0 HE2 MET A 21 8.833 0.771 1.900 1.00 0.00 H new ATOM 0 HE3 MET A 21 10.051 -0.464 1.501 1.00 0.00 H new ATOM 280 N SER A 22 10.717 4.942 0.210 1.00 0.00 N ATOM 281 CA SER A 22 9.651 5.767 -0.346 1.00 0.00 C ATOM 282 C SER A 22 9.354 5.370 -1.789 1.00 0.00 C ATOM 283 O SER A 22 8.195 5.228 -2.179 1.00 0.00 O ATOM 284 CB SER A 22 10.035 7.246 -0.280 1.00 0.00 C ATOM 285 OG SER A 22 10.071 7.705 1.060 1.00 0.00 O ATOM 0 H SER A 22 11.558 5.458 0.470 1.00 0.00 H new ATOM 0 HA SER A 22 8.752 5.606 0.249 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.010 7.393 -0.744 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.318 7.837 -0.851 1.00 0.00 H new ATOM 0 HG SER A 22 10.321 8.653 1.075 1.00 0.00 H new ATOM 291 N ARG A 23 10.409 5.194 -2.577 1.00 0.00 N ATOM 292 CA ARG A 23 10.263 4.815 -3.977 1.00 0.00 C ATOM 293 C ARG A 23 9.097 3.848 -4.159 1.00 0.00 C ATOM 294 O ARG A 23 8.141 4.139 -4.880 1.00 0.00 O ATOM 295 CB ARG A 23 11.554 4.177 -4.493 1.00 0.00 C ATOM 296 CG ARG A 23 12.711 5.155 -4.612 1.00 0.00 C ATOM 297 CD ARG A 23 13.798 4.623 -5.533 1.00 0.00 C ATOM 298 NE ARG A 23 13.858 3.164 -5.523 1.00 0.00 N ATOM 299 CZ ARG A 23 14.677 2.457 -6.294 1.00 0.00 C ATOM 300 NH1 ARG A 23 15.501 3.073 -7.131 1.00 0.00 N ATOM 301 NH2 ARG A 23 14.674 1.132 -6.227 1.00 0.00 N ATOM 0 H ARG A 23 11.375 5.308 -2.270 1.00 0.00 H new ATOM 0 HA ARG A 23 10.058 5.718 -4.552 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.842 3.367 -3.823 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.364 3.731 -5.469 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.345 6.109 -4.992 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.131 5.346 -3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.614 4.971 -6.549 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.763 5.028 -5.227 1.00 0.00 H new ATOM 0 HE ARG A 23 13.237 2.660 -4.890 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.507 4.092 -7.184 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.129 2.528 -7.722 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.043 0.655 -5.583 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.303 0.590 -6.819 1.00 0.00 H new ATOM 315 N LEU A 24 9.182 2.696 -3.503 1.00 0.00 N ATOM 316 CA LEU A 24 8.134 1.685 -3.592 1.00 0.00 C ATOM 317 C LEU A 24 6.786 2.258 -3.167 1.00 0.00 C ATOM 318 O LEU A 24 5.741 1.855 -3.677 1.00 0.00 O ATOM 319 CB LEU A 24 8.486 0.479 -2.720 1.00 0.00 C ATOM 320 CG LEU A 24 9.917 -0.046 -2.846 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.170 -1.153 -1.835 1.00 0.00 C ATOM 322 CD2 LEU A 24 10.181 -0.542 -4.261 1.00 0.00 C ATOM 0 H LEU A 24 9.966 2.439 -2.903 1.00 0.00 H new ATOM 0 HA LEU A 24 8.060 1.365 -4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.308 0.745 -1.678 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.800 -0.332 -2.963 1.00 0.00 H new ATOM 0 HG LEU A 24 10.604 0.774 -2.636 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.193 -1.514 -1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.023 -0.766 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.475 -1.974 -2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 24 11.204 -0.912 -4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.487 -1.348 -4.500 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.042 0.278 -4.966 1.00 0.00 H new ATOM 334 N ILE A 25 6.819 3.202 -2.232 1.00 0.00 N ATOM 335 CA ILE A 25 5.600 3.833 -1.742 1.00 0.00 C ATOM 336 C ILE A 25 4.972 4.720 -2.811 1.00 0.00 C ATOM 337 O ILE A 25 3.771 4.641 -3.073 1.00 0.00 O ATOM 338 CB ILE A 25 5.871 4.678 -0.483 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.702 3.881 0.524 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.560 5.131 0.143 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.867 3.039 1.464 1.00 0.00 C ATOM 0 H ILE A 25 7.676 3.546 -1.799 1.00 0.00 H new ATOM 0 HA ILE A 25 4.908 3.030 -1.488 1.00 0.00 H new ATOM 0 HB ILE A 25 6.438 5.563 -0.772 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.390 3.232 -0.018 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.309 4.572 1.110 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.768 5.727 1.032 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.003 5.732 -0.575 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.969 4.258 0.421 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.522 2.502 2.150 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.197 3.684 2.032 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.280 2.324 0.888 1.00 0.00 H new ATOM 353 N LYS A 26 5.791 5.565 -3.427 1.00 0.00 N ATOM 354 CA LYS A 26 5.318 6.466 -4.471 1.00 0.00 C ATOM 355 C LYS A 26 4.375 5.744 -5.428 1.00 0.00 C ATOM 356 O LYS A 26 3.325 6.271 -5.794 1.00 0.00 O ATOM 357 CB LYS A 26 6.502 7.047 -5.247 1.00 0.00 C ATOM 358 CG LYS A 26 6.137 8.246 -6.105 1.00 0.00 C ATOM 359 CD LYS A 26 7.375 8.993 -6.574 1.00 0.00 C ATOM 360 CE LYS A 26 7.858 9.985 -5.527 1.00 0.00 C ATOM 361 NZ LYS A 26 8.587 9.308 -4.418 1.00 0.00 N ATOM 0 H LYS A 26 6.787 5.645 -3.221 1.00 0.00 H new ATOM 0 HA LYS A 26 4.770 7.278 -3.993 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.280 7.339 -4.542 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.925 6.270 -5.884 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.562 7.915 -6.969 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.497 8.921 -5.536 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.169 8.280 -6.795 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.153 9.521 -7.502 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.512 10.720 -5.997 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.005 10.530 -5.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.325 9.942 -4.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.920 9.074 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.026 8.435 -4.773 1.00 0.00 H new ATOM 375 N GLN A 27 4.756 4.535 -5.827 1.00 0.00 N ATOM 376 CA GLN A 27 3.943 3.740 -6.740 1.00 0.00 C ATOM 377 C GLN A 27 2.539 3.535 -6.181 1.00 0.00 C ATOM 378 O GLN A 27 1.556 3.552 -6.923 1.00 0.00 O ATOM 379 CB GLN A 27 4.605 2.385 -6.999 1.00 0.00 C ATOM 380 CG GLN A 27 5.707 2.436 -8.045 1.00 0.00 C ATOM 381 CD GLN A 27 6.994 3.031 -7.509 1.00 0.00 C ATOM 382 OE1 GLN A 27 7.376 4.144 -7.874 1.00 0.00 O ATOM 383 NE2 GLN A 27 7.670 2.292 -6.638 1.00 0.00 N ATOM 0 H GLN A 27 5.622 4.084 -5.533 1.00 0.00 H new ATOM 0 HA GLN A 27 3.863 4.283 -7.682 1.00 0.00 H new ATOM 0 HB2 GLN A 27 5.020 2.008 -6.064 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.844 1.674 -7.320 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.902 1.428 -8.411 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.367 3.024 -8.897 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.316 1.375 -6.364 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.543 2.641 -6.243 1.00 0.00 H new ATOM 392 N LEU A 28 2.453 3.341 -4.870 1.00 0.00 N ATOM 393 CA LEU A 28 1.168 3.132 -4.211 1.00 0.00 C ATOM 394 C LEU A 28 0.452 4.459 -3.980 1.00 0.00 C ATOM 395 O LEU A 28 -0.689 4.644 -4.404 1.00 0.00 O ATOM 396 CB LEU A 28 1.369 2.410 -2.877 1.00 0.00 C ATOM 397 CG LEU A 28 1.327 0.882 -2.929 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.425 0.349 -3.837 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.459 0.297 -1.531 1.00 0.00 C ATOM 0 H LEU A 28 3.257 3.324 -4.242 1.00 0.00 H new ATOM 0 HA LEU A 28 0.549 2.515 -4.863 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.331 2.713 -2.464 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.601 2.751 -2.182 1.00 0.00 H new ATOM 0 HG LEU A 28 0.364 0.578 -3.339 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.380 -0.740 -3.862 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.286 0.741 -4.845 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.397 0.663 -3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.427 -0.791 -1.587 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.407 0.610 -1.094 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.638 0.652 -0.909 1.00 0.00 H new ATOM 411 N THR A 29 1.131 5.383 -3.307 1.00 0.00 N ATOM 412 CA THR A 29 0.561 6.694 -3.021 1.00 0.00 C ATOM 413 C THR A 29 -0.123 7.276 -4.252 1.00 0.00 C ATOM 414 O THR A 29 -1.137 7.966 -4.143 1.00 0.00 O ATOM 415 CB THR A 29 1.638 7.680 -2.531 1.00 0.00 C ATOM 416 OG1 THR A 29 2.652 7.834 -3.531 1.00 0.00 O ATOM 417 CG2 THR A 29 2.267 7.195 -1.234 1.00 0.00 C ATOM 0 H THR A 29 2.077 5.247 -2.950 1.00 0.00 H new ATOM 0 HA THR A 29 -0.177 6.553 -2.232 1.00 0.00 H new ATOM 0 HB THR A 29 1.161 8.642 -2.346 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.615 7.078 -4.154 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.024 7.908 -0.908 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.497 7.107 -0.467 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.731 6.222 -1.396 1.00 0.00 H new ATOM 425 N ASP A 30 0.437 6.994 -5.424 1.00 0.00 N ATOM 426 CA ASP A 30 -0.121 7.488 -6.677 1.00 0.00 C ATOM 427 C ASP A 30 -1.294 6.624 -7.129 1.00 0.00 C ATOM 428 O ASP A 30 -2.186 7.091 -7.836 1.00 0.00 O ATOM 429 CB ASP A 30 0.955 7.517 -7.763 1.00 0.00 C ATOM 430 CG ASP A 30 0.566 8.389 -8.941 1.00 0.00 C ATOM 431 OD1 ASP A 30 -0.528 8.173 -9.502 1.00 0.00 O ATOM 432 OD2 ASP A 30 1.356 9.287 -9.301 1.00 0.00 O ATOM 0 H ASP A 30 1.277 6.426 -5.532 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.484 8.502 -6.509 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.888 7.884 -7.336 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.142 6.502 -8.112 1.00 0.00 H new ATOM 437 N MET A 31 -1.285 5.360 -6.716 1.00 0.00 N ATOM 438 CA MET A 31 -2.348 4.430 -7.078 1.00 0.00 C ATOM 439 C MET A 31 -3.651 4.793 -6.373 1.00 0.00 C ATOM 440 O MET A 31 -4.632 5.168 -7.015 1.00 0.00 O ATOM 441 CB MET A 31 -1.945 2.998 -6.724 1.00 0.00 C ATOM 442 CG MET A 31 -1.173 2.293 -7.827 1.00 0.00 C ATOM 443 SD MET A 31 -0.010 1.072 -7.190 1.00 0.00 S ATOM 444 CE MET A 31 -1.125 -0.061 -6.366 1.00 0.00 C ATOM 0 H MET A 31 -0.553 4.957 -6.131 1.00 0.00 H new ATOM 0 HA MET A 31 -2.506 4.499 -8.154 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.337 3.014 -5.819 1.00 0.00 H new ATOM 0 HB3 MET A 31 -2.842 2.423 -6.495 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.876 1.803 -8.501 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.631 3.033 -8.416 1.00 0.00 H new ATOM 0 HE1 MET A 31 -0.548 -0.825 -5.845 1.00 0.00 H new ATOM 0 HE2 MET A 31 -1.734 0.487 -5.647 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.773 -0.535 -7.104 1.00 0.00 H new ATOM 454 N GLY A 32 -3.655 4.679 -5.049 1.00 0.00 N ATOM 455 CA GLY A 32 -4.843 4.998 -4.279 1.00 0.00 C ATOM 456 C GLY A 32 -4.764 4.491 -2.853 1.00 0.00 C ATOM 457 O GLY A 32 -5.771 4.077 -2.277 1.00 0.00 O ATOM 0 H GLY A 32 -2.856 4.371 -4.495 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.987 6.078 -4.270 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.716 4.565 -4.767 1.00 0.00 H new ATOM 461 N PHE A 33 -3.565 4.519 -2.282 1.00 0.00 N ATOM 462 CA PHE A 33 -3.358 4.056 -0.915 1.00 0.00 C ATOM 463 C PHE A 33 -2.405 4.982 -0.165 1.00 0.00 C ATOM 464 O PHE A 33 -1.464 5.537 -0.732 1.00 0.00 O ATOM 465 CB PHE A 33 -2.806 2.629 -0.916 1.00 0.00 C ATOM 466 CG PHE A 33 -3.568 1.692 -1.808 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.919 1.463 -1.602 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.934 1.039 -2.853 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.623 0.601 -2.421 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.633 0.176 -3.675 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.979 -0.043 -3.460 1.00 0.00 C ATOM 0 H PHE A 33 -2.721 4.858 -2.745 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.321 4.065 -0.405 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.763 2.652 -1.233 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -2.822 2.241 0.103 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.428 1.964 -0.792 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.881 1.207 -3.027 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.676 0.431 -2.249 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.127 -0.327 -4.485 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.527 -0.716 -4.102 1.00 0.00 H new ATOM 481 N PRO A 34 -2.654 5.154 1.142 1.00 0.00 N ATOM 482 CA PRO A 34 -1.830 6.012 1.998 1.00 0.00 C ATOM 483 C PRO A 34 -0.441 5.429 2.239 1.00 0.00 C ATOM 484 O PRO A 34 -0.237 4.220 2.122 1.00 0.00 O ATOM 485 CB PRO A 34 -2.620 6.070 3.308 1.00 0.00 C ATOM 486 CG PRO A 34 -3.424 4.816 3.321 1.00 0.00 C ATOM 487 CD PRO A 34 -3.759 4.524 1.884 1.00 0.00 C ATOM 0 HA PRO A 34 -1.654 6.988 1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.955 6.123 4.170 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.260 6.951 3.346 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.860 3.995 3.765 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.329 4.939 3.916 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.812 3.452 1.693 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.724 4.946 1.603 1.00 0.00 H new ATOM 495 N ARG A 35 0.509 6.294 2.577 1.00 0.00 N ATOM 496 CA ARG A 35 1.878 5.864 2.834 1.00 0.00 C ATOM 497 C ARG A 35 1.957 5.036 4.113 1.00 0.00 C ATOM 498 O ARG A 35 2.826 4.177 4.255 1.00 0.00 O ATOM 499 CB ARG A 35 2.804 7.076 2.940 1.00 0.00 C ATOM 500 CG ARG A 35 2.409 8.051 4.037 1.00 0.00 C ATOM 501 CD ARG A 35 3.402 9.197 4.149 1.00 0.00 C ATOM 502 NE ARG A 35 3.362 9.829 5.465 1.00 0.00 N ATOM 503 CZ ARG A 35 4.057 10.916 5.780 1.00 0.00 C ATOM 504 NH1 ARG A 35 4.841 11.490 4.877 1.00 0.00 N ATOM 505 NH2 ARG A 35 3.968 11.433 6.999 1.00 0.00 N ATOM 0 H ARG A 35 0.356 7.297 2.679 1.00 0.00 H new ATOM 0 HA ARG A 35 2.200 5.242 1.999 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.821 6.730 3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.812 7.601 1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.415 8.448 3.831 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.351 7.524 4.990 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.408 8.825 3.956 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.185 9.941 3.383 1.00 0.00 H new ATOM 0 HE ARG A 35 2.768 9.413 6.182 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.911 11.097 3.939 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.374 12.325 5.121 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.365 10.995 7.696 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.503 12.268 7.239 1.00 0.00 H new ATOM 519 N GLU A 36 1.043 5.302 5.041 1.00 0.00 N ATOM 520 CA GLU A 36 1.011 4.582 6.309 1.00 0.00 C ATOM 521 C GLU A 36 1.230 3.088 6.092 1.00 0.00 C ATOM 522 O GLU A 36 2.224 2.510 6.533 1.00 0.00 O ATOM 523 CB GLU A 36 -0.324 4.815 7.019 1.00 0.00 C ATOM 524 CG GLU A 36 -0.279 5.931 8.049 1.00 0.00 C ATOM 525 CD GLU A 36 0.691 7.034 7.672 1.00 0.00 C ATOM 526 OE1 GLU A 36 0.621 7.517 6.523 1.00 0.00 O ATOM 527 OE2 GLU A 36 1.519 7.414 8.526 1.00 0.00 O ATOM 0 H GLU A 36 0.316 6.010 4.939 1.00 0.00 H new ATOM 0 HA GLU A 36 1.819 4.963 6.934 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.085 5.049 6.275 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.631 3.891 7.510 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.277 6.354 8.165 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.006 5.517 9.016 1.00 0.00 H new ATOM 534 N PRO A 37 0.280 2.446 5.396 1.00 0.00 N ATOM 535 CA PRO A 37 0.346 1.011 5.104 1.00 0.00 C ATOM 536 C PRO A 37 1.446 0.673 4.103 1.00 0.00 C ATOM 537 O PRO A 37 2.266 -0.212 4.343 1.00 0.00 O ATOM 538 CB PRO A 37 -1.031 0.706 4.509 1.00 0.00 C ATOM 539 CG PRO A 37 -1.495 2.004 3.943 1.00 0.00 C ATOM 540 CD PRO A 37 -0.931 3.072 4.840 1.00 0.00 C ATOM 0 HA PRO A 37 0.581 0.425 5.992 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.968 -0.062 3.738 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.719 0.338 5.270 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.145 2.130 2.918 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.584 2.051 3.916 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.695 3.980 4.285 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.635 3.351 5.624 1.00 0.00 H new ATOM 548 N ALA A 38 1.456 1.383 2.980 1.00 0.00 N ATOM 549 CA ALA A 38 2.456 1.160 1.943 1.00 0.00 C ATOM 550 C ALA A 38 3.831 0.910 2.553 1.00 0.00 C ATOM 551 O ALA A 38 4.660 0.210 1.971 1.00 0.00 O ATOM 552 CB ALA A 38 2.505 2.347 0.993 1.00 0.00 C ATOM 0 H ALA A 38 0.782 2.118 2.765 1.00 0.00 H new ATOM 0 HA ALA A 38 2.170 0.271 1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.256 2.167 0.224 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.530 2.478 0.524 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.764 3.248 1.549 1.00 0.00 H new ATOM 558 N GLU A 39 4.067 1.487 3.727 1.00 0.00 N ATOM 559 CA GLU A 39 5.344 1.328 4.413 1.00 0.00 C ATOM 560 C GLU A 39 5.361 0.044 5.238 1.00 0.00 C ATOM 561 O GLU A 39 6.300 -0.748 5.152 1.00 0.00 O ATOM 562 CB GLU A 39 5.616 2.531 5.318 1.00 0.00 C ATOM 563 CG GLU A 39 6.873 2.388 6.160 1.00 0.00 C ATOM 564 CD GLU A 39 6.617 1.674 7.473 1.00 0.00 C ATOM 565 OE1 GLU A 39 5.887 2.231 8.318 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.148 0.558 7.655 1.00 0.00 O ATOM 0 H GLU A 39 3.391 2.068 4.223 1.00 0.00 H new ATOM 0 HA GLU A 39 6.128 1.266 3.658 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.701 3.426 4.702 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.761 2.679 5.978 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.625 1.840 5.593 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.285 3.377 6.363 1.00 0.00 H new ATOM 573 N GLU A 40 4.316 -0.155 6.035 1.00 0.00 N ATOM 574 CA GLU A 40 4.213 -1.342 6.876 1.00 0.00 C ATOM 575 C GLU A 40 4.192 -2.610 6.027 1.00 0.00 C ATOM 576 O GLU A 40 4.960 -3.542 6.266 1.00 0.00 O ATOM 577 CB GLU A 40 2.952 -1.273 7.740 1.00 0.00 C ATOM 578 CG GLU A 40 2.953 -0.118 8.727 1.00 0.00 C ATOM 579 CD GLU A 40 3.868 -0.362 9.911 1.00 0.00 C ATOM 580 OE1 GLU A 40 5.081 -0.563 9.693 1.00 0.00 O ATOM 581 OE2 GLU A 40 3.370 -0.353 11.057 1.00 0.00 O ATOM 0 H GLU A 40 3.530 0.489 6.116 1.00 0.00 H new ATOM 0 HA GLU A 40 5.088 -1.374 7.525 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.081 -1.184 7.091 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.846 -2.209 8.289 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.264 0.792 8.214 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.937 0.049 9.086 1.00 0.00 H new ATOM 588 N ALA A 41 3.308 -2.637 5.036 1.00 0.00 N ATOM 589 CA ALA A 41 3.188 -3.788 4.150 1.00 0.00 C ATOM 590 C ALA A 41 4.545 -4.186 3.579 1.00 0.00 C ATOM 591 O ALA A 41 5.090 -5.236 3.920 1.00 0.00 O ATOM 592 CB ALA A 41 2.207 -3.490 3.026 1.00 0.00 C ATOM 0 H ALA A 41 2.664 -1.874 4.826 1.00 0.00 H new ATOM 0 HA ALA A 41 2.809 -4.626 4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.128 -4.359 2.372 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.228 -3.263 3.448 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.561 -2.634 2.451 1.00 0.00 H new ATOM 598 N LEU A 42 5.085 -3.341 2.708 1.00 0.00 N ATOM 599 CA LEU A 42 6.379 -3.604 2.088 1.00 0.00 C ATOM 600 C LEU A 42 7.326 -4.283 3.072 1.00 0.00 C ATOM 601 O LEU A 42 7.746 -5.421 2.862 1.00 0.00 O ATOM 602 CB LEU A 42 6.999 -2.300 1.583 1.00 0.00 C ATOM 603 CG LEU A 42 6.331 -1.668 0.362 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.910 -0.287 0.092 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.490 -2.563 -0.857 1.00 0.00 C ATOM 0 H LEU A 42 4.647 -2.468 2.415 1.00 0.00 H new ATOM 0 HA LEU A 42 6.220 -4.275 1.243 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.984 -1.575 2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.046 -2.488 1.343 1.00 0.00 H new ATOM 0 HG LEU A 42 5.267 -1.559 0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.423 0.148 -0.781 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.742 0.353 0.958 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.981 -0.371 -0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.008 -2.097 -1.716 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.550 -2.705 -1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.026 -3.530 -0.662 1.00 0.00 H new ATOM 617 N LYS A 43 7.656 -3.579 4.150 1.00 0.00 N ATOM 618 CA LYS A 43 8.551 -4.114 5.169 1.00 0.00 C ATOM 619 C LYS A 43 8.298 -5.602 5.388 1.00 0.00 C ATOM 620 O LYS A 43 9.236 -6.386 5.530 1.00 0.00 O ATOM 621 CB LYS A 43 8.368 -3.355 6.486 1.00 0.00 C ATOM 622 CG LYS A 43 8.993 -1.971 6.483 1.00 0.00 C ATOM 623 CD LYS A 43 10.484 -2.033 6.770 1.00 0.00 C ATOM 624 CE LYS A 43 11.041 -0.662 7.121 1.00 0.00 C ATOM 625 NZ LYS A 43 10.855 -0.340 8.563 1.00 0.00 N ATOM 0 H LYS A 43 7.317 -2.636 4.340 1.00 0.00 H new ATOM 0 HA LYS A 43 9.576 -3.985 4.821 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.303 -3.263 6.697 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.804 -3.940 7.296 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.827 -1.498 5.515 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.503 -1.348 7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.669 -2.724 7.593 1.00 0.00 H new ATOM 0 HD3 LYS A 43 11.007 -2.427 5.899 1.00 0.00 H new ATOM 0 HE2 LYS A 43 12.102 -0.627 6.875 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.548 0.097 6.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.248 0.602 8.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.841 -0.348 8.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.347 -1.049 9.143 1.00 0.00 H new ATOM 639 N SER A 44 7.025 -5.984 5.413 1.00 0.00 N ATOM 640 CA SER A 44 6.650 -7.378 5.617 1.00 0.00 C ATOM 641 C SER A 44 6.723 -8.158 4.307 1.00 0.00 C ATOM 642 O SER A 44 7.044 -9.345 4.296 1.00 0.00 O ATOM 643 CB SER A 44 5.237 -7.468 6.198 1.00 0.00 C ATOM 644 OG SER A 44 4.926 -8.798 6.579 1.00 0.00 O ATOM 0 H SER A 44 6.237 -5.348 5.295 1.00 0.00 H new ATOM 0 HA SER A 44 7.355 -7.818 6.322 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.153 -6.810 7.063 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.514 -7.119 5.461 1.00 0.00 H new ATOM 0 HG SER A 44 4.019 -8.829 6.948 1.00 0.00 H new ATOM 650 N ASN A 45 6.422 -7.479 3.205 1.00 0.00 N ATOM 651 CA ASN A 45 6.453 -8.107 1.889 1.00 0.00 C ATOM 652 C ASN A 45 7.861 -8.070 1.301 1.00 0.00 C ATOM 653 O ASN A 45 8.036 -7.942 0.090 1.00 0.00 O ATOM 654 CB ASN A 45 5.475 -7.407 0.943 1.00 0.00 C ATOM 655 CG ASN A 45 4.028 -7.676 1.306 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.429 -8.645 0.839 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.458 -6.816 2.143 1.00 0.00 N ATOM 0 H ASN A 45 6.154 -6.495 3.197 1.00 0.00 H new ATOM 0 HA ASN A 45 6.154 -9.149 2.005 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.659 -6.333 0.965 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.659 -7.741 -0.078 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.486 -6.945 2.423 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.993 -6.027 2.506 1.00 0.00 H new ATOM 664 N ASN A 46 8.862 -8.183 2.168 1.00 0.00 N ATOM 665 CA ASN A 46 10.254 -8.162 1.736 1.00 0.00 C ATOM 666 C ASN A 46 10.475 -7.098 0.665 1.00 0.00 C ATOM 667 O ASN A 46 11.226 -7.308 -0.287 1.00 0.00 O ATOM 668 CB ASN A 46 10.663 -9.535 1.198 1.00 0.00 C ATOM 669 CG ASN A 46 12.169 -9.710 1.144 1.00 0.00 C ATOM 670 OD1 ASN A 46 12.876 -8.907 0.536 1.00 0.00 O ATOM 671 ND2 ASN A 46 12.665 -10.763 1.782 1.00 0.00 N ATOM 0 H ASN A 46 8.735 -8.290 3.174 1.00 0.00 H new ATOM 0 HA ASN A 46 10.873 -7.918 2.599 1.00 0.00 H new ATOM 0 HB2 ASN A 46 10.232 -10.312 1.829 1.00 0.00 H new ATOM 0 HB3 ASN A 46 10.248 -9.669 0.199 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.671 -10.933 1.781 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.040 -11.403 2.273 1.00 0.00 H new ATOM 678 N MET A 47 9.817 -5.955 0.830 1.00 0.00 N ATOM 679 CA MET A 47 9.943 -4.857 -0.122 1.00 0.00 C ATOM 680 C MET A 47 9.407 -5.260 -1.492 1.00 0.00 C ATOM 681 O MET A 47 10.096 -5.129 -2.501 1.00 0.00 O ATOM 682 CB MET A 47 11.405 -4.423 -0.241 1.00 0.00 C ATOM 683 CG MET A 47 12.075 -4.170 1.100 1.00 0.00 C ATOM 684 SD MET A 47 11.866 -2.473 1.672 1.00 0.00 S ATOM 685 CE MET A 47 10.917 -2.735 3.169 1.00 0.00 C ATOM 0 H MET A 47 9.192 -5.765 1.613 1.00 0.00 H new ATOM 0 HA MET A 47 9.351 -4.019 0.247 1.00 0.00 H new ATOM 0 HB2 MET A 47 11.961 -5.192 -0.776 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.458 -3.515 -0.842 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.662 -4.853 1.843 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.139 -4.393 1.018 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.077 -1.901 3.852 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.858 -2.802 2.921 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.238 -3.661 3.646 1.00 0.00 H new ATOM 695 N ASN A 48 8.172 -5.752 -1.518 1.00 0.00 N ATOM 696 CA ASN A 48 7.544 -6.175 -2.764 1.00 0.00 C ATOM 697 C ASN A 48 6.297 -5.346 -3.053 1.00 0.00 C ATOM 698 O ASN A 48 5.563 -4.967 -2.139 1.00 0.00 O ATOM 699 CB ASN A 48 7.179 -7.660 -2.697 1.00 0.00 C ATOM 700 CG ASN A 48 8.378 -8.561 -2.926 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.033 -8.993 -1.978 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.669 -8.848 -4.189 1.00 0.00 N ATOM 0 H ASN A 48 7.587 -5.867 -0.690 1.00 0.00 H new ATOM 0 HA ASN A 48 8.258 -6.019 -3.573 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.743 -7.881 -1.723 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.416 -7.878 -3.444 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.464 -9.449 -4.405 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.098 -8.467 -4.943 1.00 0.00 H new ATOM 709 N LEU A 49 6.062 -5.068 -4.331 1.00 0.00 N ATOM 710 CA LEU A 49 4.902 -4.284 -4.742 1.00 0.00 C ATOM 711 C LEU A 49 3.681 -5.177 -4.935 1.00 0.00 C ATOM 712 O LEU A 49 2.638 -4.961 -4.318 1.00 0.00 O ATOM 713 CB LEU A 49 5.206 -3.529 -6.038 1.00 0.00 C ATOM 714 CG LEU A 49 4.464 -2.207 -6.234 1.00 0.00 C ATOM 715 CD1 LEU A 49 4.835 -1.219 -5.139 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.768 -1.623 -7.606 1.00 0.00 C ATOM 0 H LEU A 49 6.659 -5.373 -5.100 1.00 0.00 H new ATOM 0 HA LEU A 49 4.682 -3.565 -3.952 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.277 -3.331 -6.077 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.972 -4.182 -6.879 1.00 0.00 H new ATOM 0 HG LEU A 49 3.393 -2.401 -6.173 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.297 -0.284 -5.295 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.566 -1.634 -4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.908 -1.030 -5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.231 -0.682 -7.728 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.839 -1.444 -7.696 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.451 -2.324 -8.378 1.00 0.00 H new ATOM 728 N ASP A 50 3.819 -6.182 -5.792 1.00 0.00 N ATOM 729 CA ASP A 50 2.728 -7.111 -6.064 1.00 0.00 C ATOM 730 C ASP A 50 2.294 -7.827 -4.788 1.00 0.00 C ATOM 731 O ASP A 50 1.102 -7.994 -4.535 1.00 0.00 O ATOM 732 CB ASP A 50 3.152 -8.135 -7.118 1.00 0.00 C ATOM 733 CG ASP A 50 4.554 -8.661 -6.884 1.00 0.00 C ATOM 734 OD1 ASP A 50 4.741 -9.450 -5.934 1.00 0.00 O ATOM 735 OD2 ASP A 50 5.465 -8.285 -7.651 1.00 0.00 O ATOM 0 H ASP A 50 4.676 -6.375 -6.311 1.00 0.00 H new ATOM 0 HA ASP A 50 1.882 -6.538 -6.445 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.449 -8.968 -7.114 1.00 0.00 H new ATOM 0 HB3 ASP A 50 3.099 -7.678 -8.106 1.00 0.00 H new ATOM 740 N GLN A 51 3.270 -8.248 -3.990 1.00 0.00 N ATOM 741 CA GLN A 51 2.988 -8.947 -2.742 1.00 0.00 C ATOM 742 C GLN A 51 2.350 -8.008 -1.724 1.00 0.00 C ATOM 743 O GLN A 51 1.414 -8.384 -1.020 1.00 0.00 O ATOM 744 CB GLN A 51 4.273 -9.545 -2.167 1.00 0.00 C ATOM 745 CG GLN A 51 4.762 -10.773 -2.917 1.00 0.00 C ATOM 746 CD GLN A 51 5.592 -11.697 -2.048 1.00 0.00 C ATOM 747 OE1 GLN A 51 6.082 -11.299 -0.991 1.00 0.00 O ATOM 748 NE2 GLN A 51 5.753 -12.939 -2.489 1.00 0.00 N ATOM 0 H GLN A 51 4.263 -8.117 -4.185 1.00 0.00 H new ATOM 0 HA GLN A 51 2.285 -9.752 -2.956 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.055 -8.786 -2.181 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.105 -9.810 -1.123 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.904 -11.321 -3.307 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.356 -10.457 -3.775 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.329 -13.226 -3.371 1.00 0.00 H new ATOM 0 HE22 GLN A 51 6.301 -13.606 -1.946 1.00 0.00 H new ATOM 757 N ALA A 52 2.863 -6.784 -1.652 1.00 0.00 N ATOM 758 CA ALA A 52 2.342 -5.790 -0.722 1.00 0.00 C ATOM 759 C ALA A 52 0.905 -5.415 -1.067 1.00 0.00 C ATOM 760 O ALA A 52 -0.001 -5.569 -0.249 1.00 0.00 O ATOM 761 CB ALA A 52 3.227 -4.553 -0.720 1.00 0.00 C ATOM 0 H ALA A 52 3.639 -6.457 -2.227 1.00 0.00 H new ATOM 0 HA ALA A 52 2.346 -6.227 0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.825 -3.819 -0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.237 -4.829 -0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.254 -4.123 -1.721 1.00 0.00 H new ATOM 767 N MET A 53 0.704 -4.921 -2.285 1.00 0.00 N ATOM 768 CA MET A 53 -0.624 -4.524 -2.738 1.00 0.00 C ATOM 769 C MET A 53 -1.684 -5.498 -2.234 1.00 0.00 C ATOM 770 O MET A 53 -2.580 -5.119 -1.479 1.00 0.00 O ATOM 771 CB MET A 53 -0.665 -4.453 -4.266 1.00 0.00 C ATOM 772 CG MET A 53 -0.192 -3.121 -4.825 1.00 0.00 C ATOM 773 SD MET A 53 0.401 -3.251 -6.523 1.00 0.00 S ATOM 774 CE MET A 53 -1.148 -3.278 -7.421 1.00 0.00 C ATOM 0 H MET A 53 1.443 -4.786 -2.975 1.00 0.00 H new ATOM 0 HA MET A 53 -0.840 -3.537 -2.330 1.00 0.00 H new ATOM 0 HB2 MET A 53 -0.045 -5.250 -4.675 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.685 -4.638 -4.603 1.00 0.00 H new ATOM 0 HG2 MET A 53 -1.011 -2.403 -4.784 1.00 0.00 H new ATOM 0 HG3 MET A 53 0.606 -2.730 -4.194 1.00 0.00 H new ATOM 0 HE1 MET A 53 -1.241 -4.222 -7.957 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.977 -3.175 -6.720 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.170 -2.453 -8.133 1.00 0.00 H new ATOM 784 N SER A 54 -1.577 -6.753 -2.657 1.00 0.00 N ATOM 785 CA SER A 54 -2.529 -7.780 -2.252 1.00 0.00 C ATOM 786 C SER A 54 -2.785 -7.721 -0.749 1.00 0.00 C ATOM 787 O SER A 54 -3.898 -7.971 -0.287 1.00 0.00 O ATOM 788 CB SER A 54 -2.012 -9.167 -2.638 1.00 0.00 C ATOM 789 OG SER A 54 -2.937 -10.177 -2.274 1.00 0.00 O ATOM 0 H SER A 54 -0.840 -7.083 -3.280 1.00 0.00 H new ATOM 0 HA SER A 54 -3.469 -7.593 -2.771 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.832 -9.205 -3.712 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.056 -9.351 -2.148 1.00 0.00 H new ATOM 0 HG SER A 54 -2.583 -11.053 -2.533 1.00 0.00 H new ATOM 795 N ALA A 55 -1.745 -7.389 0.009 1.00 0.00 N ATOM 796 CA ALA A 55 -1.856 -7.295 1.460 1.00 0.00 C ATOM 797 C ALA A 55 -2.800 -6.169 1.866 1.00 0.00 C ATOM 798 O ALA A 55 -3.500 -6.265 2.875 1.00 0.00 O ATOM 799 CB ALA A 55 -0.483 -7.086 2.082 1.00 0.00 C ATOM 0 H ALA A 55 -0.816 -7.181 -0.357 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.271 -8.233 1.830 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.581 -7.018 3.165 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.163 -7.926 1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.046 -6.164 1.698 1.00 0.00 H new ATOM 805 N LEU A 56 -2.814 -5.101 1.076 1.00 0.00 N ATOM 806 CA LEU A 56 -3.672 -3.955 1.354 1.00 0.00 C ATOM 807 C LEU A 56 -5.077 -4.180 0.804 1.00 0.00 C ATOM 808 O LEU A 56 -6.070 -3.839 1.448 1.00 0.00 O ATOM 809 CB LEU A 56 -3.073 -2.685 0.748 1.00 0.00 C ATOM 810 CG LEU A 56 -1.595 -2.431 1.049 1.00 0.00 C ATOM 811 CD1 LEU A 56 -1.050 -1.328 0.155 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.402 -2.075 2.516 1.00 0.00 C ATOM 0 H LEU A 56 -2.241 -5.005 0.238 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.739 -3.838 2.436 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.201 -2.727 -0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.648 -1.830 1.104 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.040 -3.346 0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.003 -1.161 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.152 -1.622 -0.890 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.609 -0.409 0.329 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.344 -1.898 2.711 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.970 -1.175 2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.753 -2.897 3.139 1.00 0.00 H new ATOM 824 N LEU A 57 -5.153 -4.757 -0.390 1.00 0.00 N ATOM 825 CA LEU A 57 -6.437 -5.031 -1.027 1.00 0.00 C ATOM 826 C LEU A 57 -7.211 -6.096 -0.257 1.00 0.00 C ATOM 827 O LEU A 57 -8.352 -5.875 0.149 1.00 0.00 O ATOM 828 CB LEU A 57 -6.225 -5.484 -2.473 1.00 0.00 C ATOM 829 CG LEU A 57 -6.107 -4.371 -3.514 1.00 0.00 C ATOM 830 CD1 LEU A 57 -5.343 -4.861 -4.735 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.485 -3.865 -3.913 1.00 0.00 C ATOM 0 H LEU A 57 -4.341 -5.044 -0.937 1.00 0.00 H new ATOM 0 HA LEU A 57 -7.020 -4.110 -1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.320 -6.090 -2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.055 -6.132 -2.755 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.552 -3.544 -3.071 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.269 -4.055 -5.465 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.342 -5.174 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.870 -5.706 -5.179 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.381 -3.073 -4.655 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -8.065 -4.685 -4.336 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.998 -3.474 -3.034 1.00 0.00 H new ATOM 843 N GLU A 58 -6.582 -7.250 -0.058 1.00 0.00 N ATOM 844 CA GLU A 58 -7.212 -8.348 0.666 1.00 0.00 C ATOM 845 C GLU A 58 -8.097 -7.821 1.791 1.00 0.00 C ATOM 846 O GLU A 58 -9.255 -8.219 1.925 1.00 0.00 O ATOM 847 CB GLU A 58 -6.149 -9.289 1.236 1.00 0.00 C ATOM 848 CG GLU A 58 -5.383 -8.702 2.410 1.00 0.00 C ATOM 849 CD GLU A 58 -4.269 -9.610 2.892 1.00 0.00 C ATOM 850 OE1 GLU A 58 -3.583 -10.213 2.040 1.00 0.00 O ATOM 851 OE2 GLU A 58 -4.082 -9.717 4.122 1.00 0.00 O ATOM 0 H GLU A 58 -5.637 -7.449 -0.388 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.837 -8.901 -0.036 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.628 -10.216 1.552 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.444 -9.548 0.446 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.962 -7.739 2.120 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -6.074 -8.513 3.232 1.00 0.00 H new