USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 369 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 47 THR OG1 : rot -140:sc= 0 USER MOD Set 1.2: A 72 GLN : amide:sc=0.000997 X(o=0.001,f=0.21) USER MOD Set 2.1: A 45 CYS SG : rot -151:sc= -0.911 USER MOD Set 2.2: A 48 CYS SG : rot 168:sc= -3.03 USER MOD Set 2.3: A 65 CYS SG : rot -127:sc= 0.117! USER MOD Set 3.1: A 18 CYS SG : rot 151:sc= 1.07 USER MOD Set 3.2: A 21 CYS SG : rot -62:sc= -0.669 USER MOD Set 3.3: A 39 HIS : no HE2:sc= -0.223 K(o=-1.2,f=-1.7) USER MOD Set 3.4: A 42 CYS SG : rot -169:sc= -1.42 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.273 X(o=-0.27,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.0403 X(o=-0.04,f=-0.13) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 24:sc= 0.161 USER MOD Single : A 59 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00263) USER MOD Single : A 64 TYR OH : rot 180:sc= -0.29 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -7.797 -9.084 -4.063 1.00 0.00 N ATOM 219 CA HIS A 17 -6.450 -9.643 -4.086 1.00 0.00 C ATOM 220 C HIS A 17 -5.617 -9.100 -2.929 1.00 0.00 C ATOM 221 O HIS A 17 -5.671 -7.910 -2.617 1.00 0.00 O ATOM 222 CB HIS A 17 -5.766 -9.326 -5.416 1.00 0.00 C ATOM 223 CG HIS A 17 -6.679 -9.426 -6.598 1.00 0.00 C ATOM 224 ND1 HIS A 17 -7.099 -8.328 -7.320 1.00 0.00 N ATOM 225 CD2 HIS A 17 -7.253 -10.502 -7.186 1.00 0.00 C ATOM 226 CE1 HIS A 17 -7.892 -8.724 -8.299 1.00 0.00 C ATOM 227 NE2 HIS A 17 -8.002 -10.039 -8.240 1.00 0.00 N ATOM 0 HA HIS A 17 -6.530 -10.725 -3.977 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.352 -8.319 -5.371 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -4.928 -10.009 -5.556 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -7.142 -11.533 -6.883 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.369 -8.082 -9.024 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -8.554 -10.617 -8.874 1.00 0.00 H new ATOM 236 N CYS A 18 -4.848 -9.979 -2.295 1.00 0.00 N ATOM 237 CA CYS A 18 -4.005 -9.589 -1.172 1.00 0.00 C ATOM 238 C CYS A 18 -3.167 -8.362 -1.522 1.00 0.00 C ATOM 239 O CYS A 18 -2.508 -8.323 -2.560 1.00 0.00 O ATOM 240 CB CYS A 18 -3.090 -10.746 -0.768 1.00 0.00 C ATOM 241 SG CYS A 18 -2.045 -10.397 0.683 1.00 0.00 S ATOM 0 H CYS A 18 -4.792 -10.967 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.654 -9.338 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.702 -11.623 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.448 -10.999 -1.612 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.789 -11.507 1.310 1.00 0.00 H new ATOM 246 N ALA A 19 -3.198 -7.362 -0.647 1.00 0.00 N ATOM 247 CA ALA A 19 -2.440 -6.135 -0.861 1.00 0.00 C ATOM 248 C ALA A 19 -0.988 -6.305 -0.428 1.00 0.00 C ATOM 249 O ALA A 19 -0.297 -5.327 -0.145 1.00 0.00 O ATOM 250 CB ALA A 19 -3.085 -4.979 -0.112 1.00 0.00 C ATOM 0 H ALA A 19 -3.740 -7.378 0.217 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.450 -5.912 -1.928 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.509 -4.069 -0.281 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.104 -4.835 -0.472 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.106 -5.203 0.955 1.00 0.00 H new ATOM 256 N GLY A 20 -0.532 -7.552 -0.378 1.00 0.00 N ATOM 257 CA GLY A 20 0.836 -7.826 0.023 1.00 0.00 C ATOM 258 C GLY A 20 1.544 -8.763 -0.935 1.00 0.00 C ATOM 259 O GLY A 20 2.690 -8.523 -1.318 1.00 0.00 O ATOM 0 H GLY A 20 -1.085 -8.378 -0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.388 -6.888 0.084 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.838 -8.263 1.022 1.00 0.00 H new ATOM 263 N CYS A 21 0.863 -9.836 -1.324 1.00 0.00 N ATOM 264 CA CYS A 21 1.434 -10.814 -2.241 1.00 0.00 C ATOM 265 C CYS A 21 0.694 -10.804 -3.576 1.00 0.00 C ATOM 266 O CYS A 21 1.111 -11.455 -4.535 1.00 0.00 O ATOM 267 CB CYS A 21 1.379 -12.214 -1.626 1.00 0.00 C ATOM 268 SG CYS A 21 -0.309 -12.834 -1.337 1.00 0.00 S ATOM 0 H CYS A 21 -0.086 -10.050 -1.018 1.00 0.00 H new ATOM 0 HA CYS A 21 2.475 -10.543 -2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.902 -12.909 -2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.918 -12.204 -0.679 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.918 -12.057 -0.491 1.00 0.00 H new ATOM 273 N LYS A 22 -0.406 -10.061 -3.631 1.00 0.00 N ATOM 274 CA LYS A 22 -1.204 -9.964 -4.847 1.00 0.00 C ATOM 275 C LYS A 22 -1.764 -11.327 -5.241 1.00 0.00 C ATOM 276 O LYS A 22 -1.654 -11.743 -6.394 1.00 0.00 O ATOM 277 CB LYS A 22 -0.360 -9.397 -5.991 1.00 0.00 C ATOM 278 CG LYS A 22 -0.078 -7.911 -5.861 1.00 0.00 C ATOM 279 CD LYS A 22 -1.334 -7.083 -6.078 1.00 0.00 C ATOM 280 CE LYS A 22 -0.998 -5.643 -6.434 1.00 0.00 C ATOM 281 NZ LYS A 22 -0.717 -4.824 -5.223 1.00 0.00 N ATOM 0 H LYS A 22 -0.765 -9.517 -2.847 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.039 -9.291 -4.651 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.587 -9.935 -6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.874 -9.579 -6.935 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.330 -7.702 -4.872 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.681 -7.619 -6.587 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.930 -7.526 -6.876 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.945 -7.103 -5.175 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.131 -5.625 -7.094 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.828 -5.202 -6.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.492 -3.849 -5.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.553 -4.820 -4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.091 -5.230 -4.709 1.00 0.00 H new ATOM 295 N GLU A 23 -2.367 -12.015 -4.277 1.00 0.00 N ATOM 296 CA GLU A 23 -2.945 -13.331 -4.525 1.00 0.00 C ATOM 297 C GLU A 23 -4.405 -13.375 -4.085 1.00 0.00 C ATOM 298 O GLU A 23 -4.739 -12.986 -2.967 1.00 0.00 O ATOM 299 CB GLU A 23 -2.147 -14.410 -3.790 1.00 0.00 C ATOM 300 CG GLU A 23 -0.743 -14.607 -4.336 1.00 0.00 C ATOM 301 CD GLU A 23 -0.733 -15.315 -5.677 1.00 0.00 C ATOM 302 OE1 GLU A 23 -1.003 -16.534 -5.706 1.00 0.00 O ATOM 303 OE2 GLU A 23 -0.455 -14.651 -6.697 1.00 0.00 O ATOM 0 H GLU A 23 -2.468 -11.684 -3.318 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.900 -13.523 -5.597 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.083 -14.147 -2.734 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.687 -15.355 -3.851 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.257 -13.637 -4.438 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.156 -15.183 -3.621 1.00 0.00 H new ATOM 419 N LEU A 31 -7.835 -10.780 6.305 1.00 0.00 N ATOM 420 CA LEU A 31 -7.589 -9.811 7.367 1.00 0.00 C ATOM 421 C LEU A 31 -7.914 -8.396 6.899 1.00 0.00 C ATOM 422 O LEU A 31 -7.319 -7.894 5.945 1.00 0.00 O ATOM 423 CB LEU A 31 -6.132 -9.886 7.827 1.00 0.00 C ATOM 424 CG LEU A 31 -5.852 -9.405 9.251 1.00 0.00 C ATOM 425 CD1 LEU A 31 -4.441 -9.783 9.674 1.00 0.00 C ATOM 426 CD2 LEU A 31 -6.058 -7.901 9.356 1.00 0.00 C ATOM 0 HA LEU A 31 -8.241 -10.056 8.206 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.798 -10.920 7.742 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.524 -9.297 7.140 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.555 -9.895 9.925 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.260 -9.433 10.690 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.328 -10.867 9.638 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.722 -9.321 8.997 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.854 -7.576 10.376 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.380 -7.392 8.671 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.088 -7.656 9.096 1.00 0.00 H new ATOM 438 N LEU A 32 -8.860 -7.757 7.578 1.00 0.00 N ATOM 439 CA LEU A 32 -9.263 -6.397 7.234 1.00 0.00 C ATOM 440 C LEU A 32 -8.276 -5.378 7.793 1.00 0.00 C ATOM 441 O LEU A 32 -7.965 -5.389 8.984 1.00 0.00 O ATOM 442 CB LEU A 32 -10.667 -6.110 7.769 1.00 0.00 C ATOM 443 CG LEU A 32 -11.829 -6.587 6.896 1.00 0.00 C ATOM 444 CD1 LEU A 32 -11.804 -5.887 5.546 1.00 0.00 C ATOM 445 CD2 LEU A 32 -11.775 -8.097 6.716 1.00 0.00 C ATOM 0 H LEU A 32 -9.363 -8.158 8.370 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.269 -6.310 6.147 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -10.762 -6.574 8.751 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.766 -5.034 7.914 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.763 -6.333 7.397 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -12.638 -6.239 4.938 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.891 -4.810 5.693 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.866 -6.110 5.038 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.609 -8.419 6.092 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -10.836 -8.373 6.237 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.842 -8.582 7.690 1.00 0.00 H new ATOM 457 N ALA A 33 -7.786 -4.498 6.926 1.00 0.00 N ATOM 458 CA ALA A 33 -6.837 -3.470 7.334 1.00 0.00 C ATOM 459 C ALA A 33 -6.668 -2.416 6.245 1.00 0.00 C ATOM 460 O ALA A 33 -6.476 -2.744 5.073 1.00 0.00 O ATOM 461 CB ALA A 33 -5.494 -4.097 7.677 1.00 0.00 C ATOM 0 H ALA A 33 -8.031 -4.477 5.936 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.233 -2.977 8.222 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -4.795 -3.317 7.980 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -5.622 -4.807 8.494 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -5.101 -4.617 6.803 1.00 0.00 H new ATOM 467 N LEU A 34 -6.742 -1.149 6.638 1.00 0.00 N ATOM 468 CA LEU A 34 -6.598 -0.046 5.694 1.00 0.00 C ATOM 469 C LEU A 34 -7.567 -0.198 4.526 1.00 0.00 C ATOM 470 O LEU A 34 -7.204 0.030 3.372 1.00 0.00 O ATOM 471 CB LEU A 34 -5.160 0.022 5.174 1.00 0.00 C ATOM 472 CG LEU A 34 -4.118 0.567 6.151 1.00 0.00 C ATOM 473 CD1 LEU A 34 -3.732 -0.497 7.167 1.00 0.00 C ATOM 474 CD2 LEU A 34 -2.890 1.061 5.400 1.00 0.00 C ATOM 0 H LEU A 34 -6.901 -0.860 7.603 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.833 0.881 6.218 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.856 -0.980 4.872 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.148 0.642 4.278 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.555 1.410 6.686 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.989 -0.091 7.854 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.616 -0.803 7.727 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.314 -1.360 6.649 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.159 1.445 6.111 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.451 0.237 4.838 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.179 1.855 4.712 1.00 0.00 H new ATOM 486 N ASP A 35 -8.800 -0.582 4.834 1.00 0.00 N ATOM 487 CA ASP A 35 -9.823 -0.762 3.810 1.00 0.00 C ATOM 488 C ASP A 35 -9.346 -1.725 2.728 1.00 0.00 C ATOM 489 O ASP A 35 -9.799 -1.666 1.585 1.00 0.00 O ATOM 490 CB ASP A 35 -10.191 0.585 3.185 1.00 0.00 C ATOM 491 CG ASP A 35 -11.592 0.591 2.607 1.00 0.00 C ATOM 492 OD1 ASP A 35 -12.533 0.193 3.325 1.00 0.00 O ATOM 493 OD2 ASP A 35 -11.748 0.995 1.436 1.00 0.00 O ATOM 0 H ASP A 35 -9.116 -0.775 5.784 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.707 -1.187 4.285 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.109 1.367 3.940 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.476 0.825 2.398 1.00 0.00 H new ATOM 498 N LYS A 36 -8.428 -2.613 3.096 1.00 0.00 N ATOM 499 CA LYS A 36 -7.889 -3.590 2.158 1.00 0.00 C ATOM 500 C LYS A 36 -7.962 -4.999 2.738 1.00 0.00 C ATOM 501 O LYS A 36 -8.342 -5.184 3.894 1.00 0.00 O ATOM 502 CB LYS A 36 -6.439 -3.246 1.809 1.00 0.00 C ATOM 503 CG LYS A 36 -6.303 -2.355 0.586 1.00 0.00 C ATOM 504 CD LYS A 36 -4.987 -1.595 0.594 1.00 0.00 C ATOM 505 CE LYS A 36 -5.088 -0.315 1.410 1.00 0.00 C ATOM 506 NZ LYS A 36 -4.148 0.731 0.919 1.00 0.00 N ATOM 0 H LYS A 36 -8.042 -2.676 4.038 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.493 -3.557 1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.976 -2.750 2.663 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.886 -4.170 1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.368 -2.962 -0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.132 -1.648 0.555 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.202 -2.229 1.006 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.699 -1.354 -0.429 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.109 0.064 1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.874 -0.533 2.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.247 1.587 1.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.172 0.379 0.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.368 0.958 -0.072 1.00 0.00 H new ATOM 520 N GLN A 37 -7.596 -5.987 1.928 1.00 0.00 N ATOM 521 CA GLN A 37 -7.620 -7.379 2.363 1.00 0.00 C ATOM 522 C GLN A 37 -6.228 -7.997 2.286 1.00 0.00 C ATOM 523 O GLN A 37 -5.650 -8.117 1.206 1.00 0.00 O ATOM 524 CB GLN A 37 -8.597 -8.186 1.506 1.00 0.00 C ATOM 525 CG GLN A 37 -10.037 -8.104 1.986 1.00 0.00 C ATOM 526 CD GLN A 37 -11.010 -8.759 1.025 1.00 0.00 C ATOM 527 OE1 GLN A 37 -12.077 -8.216 0.737 1.00 0.00 O ATOM 528 NE2 GLN A 37 -10.647 -9.933 0.523 1.00 0.00 N ATOM 0 H GLN A 37 -7.280 -5.850 0.968 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.952 -7.404 3.401 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.545 -7.830 0.477 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.284 -9.230 1.498 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.119 -8.582 2.962 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -10.313 -7.058 2.120 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.754 -10.347 0.789 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.262 -10.421 -0.129 1.00 0.00 H new ATOM 537 N TRP A 38 -5.696 -8.387 3.439 1.00 0.00 N ATOM 538 CA TRP A 38 -4.370 -8.993 3.502 1.00 0.00 C ATOM 539 C TRP A 38 -4.431 -10.368 4.158 1.00 0.00 C ATOM 540 O TRP A 38 -5.339 -10.654 4.940 1.00 0.00 O ATOM 541 CB TRP A 38 -3.409 -8.088 4.274 1.00 0.00 C ATOM 542 CG TRP A 38 -3.616 -6.629 3.998 1.00 0.00 C ATOM 543 CD1 TRP A 38 -4.735 -5.894 4.268 1.00 0.00 C ATOM 544 CD2 TRP A 38 -2.679 -5.730 3.396 1.00 0.00 C ATOM 545 NE1 TRP A 38 -4.550 -4.592 3.870 1.00 0.00 N ATOM 546 CE2 TRP A 38 -3.296 -4.465 3.333 1.00 0.00 C ATOM 547 CE3 TRP A 38 -1.377 -5.869 2.906 1.00 0.00 C ATOM 548 CZ2 TRP A 38 -2.656 -3.350 2.799 1.00 0.00 C ATOM 549 CZ3 TRP A 38 -0.743 -4.762 2.376 1.00 0.00 C ATOM 550 CH2 TRP A 38 -1.382 -3.516 2.326 1.00 0.00 C ATOM 0 H TRP A 38 -6.161 -8.295 4.342 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.004 -9.113 2.482 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -3.530 -8.269 5.342 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.384 -8.357 4.019 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -5.633 -6.280 4.727 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -5.235 -3.842 3.960 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -0.876 -6.825 2.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -3.147 -2.389 2.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 0.262 -4.859 1.994 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -0.859 -2.670 1.906 1.00 0.00 H new ATOM 561 N HIS A 39 -3.460 -11.216 3.836 1.00 0.00 N ATOM 562 CA HIS A 39 -3.403 -12.562 4.396 1.00 0.00 C ATOM 563 C HIS A 39 -2.935 -12.528 5.847 1.00 0.00 C ATOM 564 O HIS A 39 -2.414 -11.516 6.318 1.00 0.00 O ATOM 565 CB HIS A 39 -2.469 -13.444 3.566 1.00 0.00 C ATOM 566 CG HIS A 39 -3.056 -13.873 2.257 1.00 0.00 C ATOM 567 ND1 HIS A 39 -2.308 -14.013 1.107 1.00 0.00 N ATOM 568 CD2 HIS A 39 -4.326 -14.194 1.919 1.00 0.00 C ATOM 569 CE1 HIS A 39 -3.093 -14.401 0.118 1.00 0.00 C ATOM 570 NE2 HIS A 39 -4.323 -14.519 0.585 1.00 0.00 N ATOM 0 H HIS A 39 -2.702 -10.995 3.190 1.00 0.00 H new ATOM 0 HA HIS A 39 -4.408 -12.983 4.367 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.542 -12.902 3.379 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.209 -14.330 4.146 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -1.305 -13.843 1.032 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.183 -14.195 2.576 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.782 -14.590 -0.899 1.00 0.00 H new ATOM 578 N VAL A 40 -3.123 -13.639 6.552 1.00 0.00 N ATOM 579 CA VAL A 40 -2.719 -13.736 7.949 1.00 0.00 C ATOM 580 C VAL A 40 -1.201 -13.725 8.084 1.00 0.00 C ATOM 581 O VAL A 40 -0.665 -13.477 9.165 1.00 0.00 O ATOM 582 CB VAL A 40 -3.273 -15.014 8.606 1.00 0.00 C ATOM 583 CG1 VAL A 40 -2.789 -15.129 10.043 1.00 0.00 C ATOM 584 CG2 VAL A 40 -4.793 -15.030 8.543 1.00 0.00 C ATOM 0 H VAL A 40 -3.553 -14.485 6.178 1.00 0.00 H new ATOM 0 HA VAL A 40 -3.132 -12.866 8.459 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.901 -15.876 8.053 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.191 -16.038 10.491 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.700 -15.168 10.058 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.129 -14.264 10.612 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -5.167 -15.940 9.012 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.188 -14.162 9.070 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.114 -15.000 7.502 1.00 0.00 H new ATOM 594 N SER A 41 -0.512 -13.995 6.980 1.00 0.00 N ATOM 595 CA SER A 41 0.946 -14.020 6.976 1.00 0.00 C ATOM 596 C SER A 41 1.504 -12.991 5.998 1.00 0.00 C ATOM 597 O SER A 41 2.634 -13.114 5.526 1.00 0.00 O ATOM 598 CB SER A 41 1.452 -15.416 6.608 1.00 0.00 C ATOM 599 OG SER A 41 0.976 -16.389 7.522 1.00 0.00 O ATOM 0 H SER A 41 -0.940 -14.199 6.077 1.00 0.00 H new ATOM 0 HA SER A 41 1.292 -13.768 7.979 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.126 -15.670 5.599 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.542 -15.421 6.602 1.00 0.00 H new ATOM 0 HG SER A 41 1.312 -17.273 7.264 1.00 0.00 H new ATOM 605 N CYS A 42 0.702 -11.974 5.698 1.00 0.00 N ATOM 606 CA CYS A 42 1.113 -10.922 4.776 1.00 0.00 C ATOM 607 C CYS A 42 0.986 -9.548 5.427 1.00 0.00 C ATOM 608 O CYS A 42 1.768 -8.640 5.144 1.00 0.00 O ATOM 609 CB CYS A 42 0.269 -10.974 3.501 1.00 0.00 C ATOM 610 SG CYS A 42 0.732 -12.315 2.357 1.00 0.00 S ATOM 0 H CYS A 42 -0.236 -11.857 6.080 1.00 0.00 H new ATOM 0 HA CYS A 42 2.159 -11.087 4.518 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.779 -11.091 3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.357 -10.020 2.981 1.00 0.00 H new ATOM 0 HG CYS A 42 0.131 -12.140 1.217 1.00 0.00 H new ATOM 615 N PHE A 43 -0.004 -9.403 6.302 1.00 0.00 N ATOM 616 CA PHE A 43 -0.235 -8.140 6.993 1.00 0.00 C ATOM 617 C PHE A 43 0.844 -7.890 8.043 1.00 0.00 C ATOM 618 O PHE A 43 0.668 -8.210 9.219 1.00 0.00 O ATOM 619 CB PHE A 43 -1.615 -8.141 7.653 1.00 0.00 C ATOM 620 CG PHE A 43 -1.996 -6.814 8.247 1.00 0.00 C ATOM 621 CD1 PHE A 43 -2.019 -5.671 7.464 1.00 0.00 C ATOM 622 CD2 PHE A 43 -2.331 -6.711 9.587 1.00 0.00 C ATOM 623 CE1 PHE A 43 -2.370 -4.449 8.007 1.00 0.00 C ATOM 624 CE2 PHE A 43 -2.683 -5.492 10.136 1.00 0.00 C ATOM 625 CZ PHE A 43 -2.701 -4.360 9.345 1.00 0.00 C ATOM 0 H PHE A 43 -0.659 -10.145 6.549 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.193 -7.338 6.256 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.363 -8.427 6.913 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.634 -8.899 8.436 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.760 -5.735 6.418 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.317 -7.593 10.210 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -2.385 -3.566 7.386 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.944 -5.425 11.182 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.974 -3.406 9.772 1.00 0.00 H new ATOM 635 N LYS A 44 1.961 -7.316 7.610 1.00 0.00 N ATOM 636 CA LYS A 44 3.069 -7.021 8.510 1.00 0.00 C ATOM 637 C LYS A 44 3.593 -5.607 8.283 1.00 0.00 C ATOM 638 O LYS A 44 3.212 -4.939 7.321 1.00 0.00 O ATOM 639 CB LYS A 44 4.199 -8.034 8.310 1.00 0.00 C ATOM 640 CG LYS A 44 4.538 -8.286 6.851 1.00 0.00 C ATOM 641 CD LYS A 44 5.635 -9.328 6.706 1.00 0.00 C ATOM 642 CE LYS A 44 5.569 -10.020 5.353 1.00 0.00 C ATOM 643 NZ LYS A 44 6.880 -10.615 4.971 1.00 0.00 N ATOM 0 H LYS A 44 2.123 -7.046 6.640 1.00 0.00 H new ATOM 0 HA LYS A 44 2.702 -7.093 9.534 1.00 0.00 H new ATOM 0 HB2 LYS A 44 5.091 -7.677 8.825 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.917 -8.978 8.777 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.646 -8.620 6.321 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.856 -7.354 6.384 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.608 -8.853 6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 44 5.542 -10.069 7.500 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.810 -10.801 5.381 1.00 0.00 H new ATOM 0 HE3 LYS A 44 5.260 -9.303 4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.794 -11.077 4.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.599 -9.866 4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.163 -11.318 5.683 1.00 0.00 H new ATOM 657 N CYS A 45 4.471 -5.156 9.173 1.00 0.00 N ATOM 658 CA CYS A 45 5.049 -3.821 9.070 1.00 0.00 C ATOM 659 C CYS A 45 5.582 -3.567 7.663 1.00 0.00 C ATOM 660 O CYS A 45 5.697 -4.490 6.856 1.00 0.00 O ATOM 661 CB CYS A 45 6.174 -3.650 10.092 1.00 0.00 C ATOM 662 SG CYS A 45 6.717 -1.925 10.317 1.00 0.00 S ATOM 0 H CYS A 45 4.798 -5.696 9.974 1.00 0.00 H new ATOM 0 HA CYS A 45 4.264 -3.094 9.279 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.841 -4.043 11.052 1.00 0.00 H new ATOM 0 HB3 CYS A 45 7.028 -4.251 9.780 1.00 0.00 H new ATOM 0 HG CYS A 45 7.967 -1.907 10.673 1.00 0.00 H new ATOM 667 N GLN A 46 5.906 -2.310 7.377 1.00 0.00 N ATOM 668 CA GLN A 46 6.426 -1.935 6.067 1.00 0.00 C ATOM 669 C GLN A 46 7.913 -1.603 6.147 1.00 0.00 C ATOM 670 O GLN A 46 8.613 -1.590 5.134 1.00 0.00 O ATOM 671 CB GLN A 46 5.653 -0.738 5.512 1.00 0.00 C ATOM 672 CG GLN A 46 6.243 -0.174 4.229 1.00 0.00 C ATOM 673 CD GLN A 46 6.330 -1.208 3.124 1.00 0.00 C ATOM 674 OE1 GLN A 46 7.399 -1.442 2.560 1.00 0.00 O ATOM 675 NE2 GLN A 46 5.202 -1.832 2.807 1.00 0.00 N ATOM 0 H GLN A 46 5.818 -1.535 8.034 1.00 0.00 H new ATOM 0 HA GLN A 46 6.297 -2.784 5.396 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.621 -1.037 5.327 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.627 0.048 6.266 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.633 0.664 3.891 1.00 0.00 H new ATOM 0 HG3 GLN A 46 7.239 0.219 4.433 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.338 -1.607 3.301 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.199 -2.537 2.070 1.00 0.00 H new ATOM 684 N THR A 47 8.390 -1.334 7.358 1.00 0.00 N ATOM 685 CA THR A 47 9.793 -1.001 7.570 1.00 0.00 C ATOM 686 C THR A 47 10.587 -2.223 8.018 1.00 0.00 C ATOM 687 O THR A 47 11.722 -2.430 7.587 1.00 0.00 O ATOM 688 CB THR A 47 9.952 0.114 8.621 1.00 0.00 C ATOM 689 OG1 THR A 47 9.367 1.329 8.140 1.00 0.00 O ATOM 690 CG2 THR A 47 11.420 0.346 8.945 1.00 0.00 C ATOM 0 H THR A 47 7.825 -1.340 8.207 1.00 0.00 H new ATOM 0 HA THR A 47 10.182 -0.649 6.615 1.00 0.00 H new ATOM 0 HB THR A 47 9.440 -0.199 9.531 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.935 2.087 8.390 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.508 1.138 9.689 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.855 -0.572 9.339 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.951 0.639 8.039 1.00 0.00 H new ATOM 698 N CYS A 48 9.983 -3.030 8.883 1.00 0.00 N ATOM 699 CA CYS A 48 10.634 -4.233 9.389 1.00 0.00 C ATOM 700 C CYS A 48 9.990 -5.487 8.803 1.00 0.00 C ATOM 701 O CYS A 48 10.602 -6.555 8.774 1.00 0.00 O ATOM 702 CB CYS A 48 10.560 -4.274 10.916 1.00 0.00 C ATOM 703 SG CYS A 48 8.874 -4.488 11.573 1.00 0.00 S ATOM 0 H CYS A 48 9.044 -2.873 9.249 1.00 0.00 H new ATOM 0 HA CYS A 48 11.680 -4.206 9.084 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.186 -5.090 11.278 1.00 0.00 H new ATOM 0 HB3 CYS A 48 10.979 -3.350 11.314 1.00 0.00 H new ATOM 0 HG CYS A 48 8.935 -4.766 12.842 1.00 0.00 H new ATOM 708 N SER A 49 8.753 -5.348 8.338 1.00 0.00 N ATOM 709 CA SER A 49 8.025 -6.470 7.756 1.00 0.00 C ATOM 710 C SER A 49 7.764 -7.549 8.802 1.00 0.00 C ATOM 711 O SER A 49 8.112 -8.714 8.609 1.00 0.00 O ATOM 712 CB SER A 49 8.808 -7.060 6.582 1.00 0.00 C ATOM 713 OG SER A 49 8.441 -6.440 5.362 1.00 0.00 O ATOM 0 H SER A 49 8.234 -4.470 8.353 1.00 0.00 H new ATOM 0 HA SER A 49 7.066 -6.100 7.394 1.00 0.00 H new ATOM 0 HB2 SER A 49 9.877 -6.931 6.752 1.00 0.00 H new ATOM 0 HB3 SER A 49 8.622 -8.132 6.519 1.00 0.00 H new ATOM 0 HG SER A 49 8.957 -6.833 4.627 1.00 0.00 H new ATOM 719 N VAL A 50 7.150 -7.153 9.913 1.00 0.00 N ATOM 720 CA VAL A 50 6.842 -8.085 10.990 1.00 0.00 C ATOM 721 C VAL A 50 5.345 -8.370 11.059 1.00 0.00 C ATOM 722 O VAL A 50 4.525 -7.456 10.970 1.00 0.00 O ATOM 723 CB VAL A 50 7.313 -7.544 12.353 1.00 0.00 C ATOM 724 CG1 VAL A 50 6.465 -6.355 12.778 1.00 0.00 C ATOM 725 CG2 VAL A 50 7.271 -8.642 13.405 1.00 0.00 C ATOM 0 H VAL A 50 6.856 -6.192 10.090 1.00 0.00 H new ATOM 0 HA VAL A 50 7.376 -9.010 10.770 1.00 0.00 H new ATOM 0 HB VAL A 50 8.345 -7.207 12.253 1.00 0.00 H new ATOM 0 HG11 VAL A 50 6.813 -5.987 13.743 1.00 0.00 H new ATOM 0 HG12 VAL A 50 6.551 -5.562 12.035 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.423 -6.663 12.861 1.00 0.00 H new ATOM 0 HG21 VAL A 50 7.607 -8.242 14.362 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.250 -9.012 13.504 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.925 -9.460 13.104 1.00 0.00 H new ATOM 735 N ILE A 51 4.998 -9.642 11.218 1.00 0.00 N ATOM 736 CA ILE A 51 3.600 -10.047 11.300 1.00 0.00 C ATOM 737 C ILE A 51 2.867 -9.274 12.391 1.00 0.00 C ATOM 738 O ILE A 51 3.249 -9.316 13.561 1.00 0.00 O ATOM 739 CB ILE A 51 3.466 -11.556 11.577 1.00 0.00 C ATOM 740 CG1 ILE A 51 4.092 -12.364 10.438 1.00 0.00 C ATOM 741 CG2 ILE A 51 2.004 -11.933 11.760 1.00 0.00 C ATOM 742 CD1 ILE A 51 3.352 -12.230 9.126 1.00 0.00 C ATOM 0 H ILE A 51 5.665 -10.410 11.293 1.00 0.00 H new ATOM 0 HA ILE A 51 3.149 -9.822 10.333 1.00 0.00 H new ATOM 0 HB ILE A 51 3.999 -11.790 12.498 1.00 0.00 H new ATOM 0 HG12 ILE A 51 5.124 -12.041 10.299 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.122 -13.416 10.723 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.926 -13.003 11.955 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.588 -11.379 12.602 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.449 -11.688 10.855 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.851 -12.829 8.364 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.327 -12.580 9.249 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.344 -11.184 8.818 1.00 0.00 H new ATOM 754 N LEU A 52 1.810 -8.569 12.001 1.00 0.00 N ATOM 755 CA LEU A 52 1.021 -7.787 12.946 1.00 0.00 C ATOM 756 C LEU A 52 -0.340 -8.434 13.185 1.00 0.00 C ATOM 757 O LEU A 52 -1.207 -8.424 12.310 1.00 0.00 O ATOM 758 CB LEU A 52 0.836 -6.360 12.428 1.00 0.00 C ATOM 759 CG LEU A 52 2.119 -5.583 12.131 1.00 0.00 C ATOM 760 CD1 LEU A 52 1.850 -4.474 11.125 1.00 0.00 C ATOM 761 CD2 LEU A 52 2.707 -5.012 13.413 1.00 0.00 C ATOM 0 H LEU A 52 1.480 -8.523 11.037 1.00 0.00 H new ATOM 0 HA LEU A 52 1.560 -7.756 13.893 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.240 -6.400 11.516 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.258 -5.800 13.163 1.00 0.00 H new ATOM 0 HG LEU A 52 2.845 -6.271 11.698 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.774 -3.932 10.926 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.476 -4.907 10.197 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.107 -3.788 11.530 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.619 -4.462 13.182 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.985 -4.339 13.876 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.938 -5.825 14.101 1.00 0.00 H new ATOM 773 N THR A 53 -0.522 -8.994 14.377 1.00 0.00 N ATOM 774 CA THR A 53 -1.777 -9.644 14.732 1.00 0.00 C ATOM 775 C THR A 53 -2.455 -8.932 15.897 1.00 0.00 C ATOM 776 O THR A 53 -3.651 -8.645 15.851 1.00 0.00 O ATOM 777 CB THR A 53 -1.558 -11.122 15.106 1.00 0.00 C ATOM 778 OG1 THR A 53 -0.514 -11.232 16.080 1.00 0.00 O ATOM 779 CG2 THR A 53 -1.200 -11.944 13.877 1.00 0.00 C ATOM 0 H THR A 53 0.184 -9.010 15.113 1.00 0.00 H new ATOM 0 HA THR A 53 -2.420 -9.591 13.853 1.00 0.00 H new ATOM 0 HB THR A 53 -2.487 -11.509 15.525 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.382 -12.175 16.313 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.050 -12.984 14.166 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.010 -11.883 13.150 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.283 -11.555 13.433 1.00 0.00 H new ATOM 787 N GLY A 54 -1.683 -8.648 16.941 1.00 0.00 N ATOM 788 CA GLY A 54 -2.226 -7.971 18.104 1.00 0.00 C ATOM 789 C GLY A 54 -2.529 -6.510 17.835 1.00 0.00 C ATOM 790 O GLY A 54 -3.614 -6.171 17.366 1.00 0.00 O ATOM 0 H GLY A 54 -0.690 -8.875 17.002 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.138 -8.476 18.421 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.517 -8.046 18.928 1.00 0.00 H new ATOM 794 N GLU A 55 -1.566 -5.643 18.135 1.00 0.00 N ATOM 795 CA GLU A 55 -1.737 -4.210 17.925 1.00 0.00 C ATOM 796 C GLU A 55 -0.788 -3.702 16.843 1.00 0.00 C ATOM 797 O GLU A 55 0.288 -4.264 16.632 1.00 0.00 O ATOM 798 CB GLU A 55 -1.495 -3.449 19.230 1.00 0.00 C ATOM 799 CG GLU A 55 -0.091 -3.623 19.785 1.00 0.00 C ATOM 800 CD GLU A 55 -0.049 -3.543 21.299 1.00 0.00 C ATOM 801 OE1 GLU A 55 -0.299 -4.576 21.955 1.00 0.00 O ATOM 802 OE2 GLU A 55 0.235 -2.448 21.827 1.00 0.00 O ATOM 0 H GLU A 55 -0.661 -5.908 18.524 1.00 0.00 H new ATOM 0 HA GLU A 55 -2.762 -4.036 17.596 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -1.681 -2.388 19.062 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -2.216 -3.785 19.976 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.306 -4.586 19.464 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.559 -2.855 19.366 1.00 0.00 H new ATOM 809 N TYR A 56 -1.194 -2.637 16.161 1.00 0.00 N ATOM 810 CA TYR A 56 -0.382 -2.055 15.099 1.00 0.00 C ATOM 811 C TYR A 56 -0.807 -0.618 14.814 1.00 0.00 C ATOM 812 O TYR A 56 -1.895 -0.192 15.204 1.00 0.00 O ATOM 813 CB TYR A 56 -0.494 -2.893 13.825 1.00 0.00 C ATOM 814 CG TYR A 56 -1.675 -2.522 12.957 1.00 0.00 C ATOM 815 CD1 TYR A 56 -2.914 -3.123 13.143 1.00 0.00 C ATOM 816 CD2 TYR A 56 -1.552 -1.572 11.951 1.00 0.00 C ATOM 817 CE1 TYR A 56 -3.996 -2.787 12.352 1.00 0.00 C ATOM 818 CE2 TYR A 56 -2.629 -1.229 11.157 1.00 0.00 C ATOM 819 CZ TYR A 56 -3.849 -1.840 11.361 1.00 0.00 C ATOM 820 OH TYR A 56 -4.924 -1.502 10.571 1.00 0.00 O ATOM 0 H TYR A 56 -2.080 -2.159 16.325 1.00 0.00 H new ATOM 0 HA TYR A 56 0.656 -2.049 15.432 1.00 0.00 H new ATOM 0 HB2 TYR A 56 0.422 -2.781 13.245 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -0.571 -3.945 14.098 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -3.033 -3.865 13.919 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -0.598 -1.093 11.787 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -4.952 -3.264 12.509 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -2.517 -0.487 10.381 1.00 0.00 H new ATOM 0 HH TYR A 56 -4.652 -0.819 9.923 1.00 0.00 H new ATOM 830 N ILE A 57 0.058 0.124 14.132 1.00 0.00 N ATOM 831 CA ILE A 57 -0.227 1.513 13.793 1.00 0.00 C ATOM 832 C ILE A 57 -0.213 1.724 12.283 1.00 0.00 C ATOM 833 O ILE A 57 0.663 1.217 11.583 1.00 0.00 O ATOM 834 CB ILE A 57 0.787 2.472 14.444 1.00 0.00 C ATOM 835 CG1 ILE A 57 1.022 2.085 15.906 1.00 0.00 C ATOM 836 CG2 ILE A 57 0.298 3.909 14.343 1.00 0.00 C ATOM 837 CD1 ILE A 57 2.321 2.615 16.470 1.00 0.00 C ATOM 0 H ILE A 57 0.963 -0.213 13.803 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.222 1.734 14.179 1.00 0.00 H new ATOM 0 HB ILE A 57 1.734 2.393 13.910 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.194 2.458 16.510 1.00 0.00 H new ATOM 0 HG13 ILE A 57 1.015 0.998 15.991 1.00 0.00 H new ATOM 0 HG21 ILE A 57 1.026 4.574 14.808 1.00 0.00 H new ATOM 0 HG22 ILE A 57 0.177 4.179 13.294 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -0.660 4.004 14.855 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.421 2.302 17.509 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.156 2.222 15.891 1.00 0.00 H new ATOM 0 HD13 ILE A 57 2.323 3.704 16.417 1.00 0.00 H new ATOM 849 N SER A 58 -1.188 2.479 11.787 1.00 0.00 N ATOM 850 CA SER A 58 -1.289 2.757 10.359 1.00 0.00 C ATOM 851 C SER A 58 -0.893 4.199 10.057 1.00 0.00 C ATOM 852 O SER A 58 -1.421 5.138 10.653 1.00 0.00 O ATOM 853 CB SER A 58 -2.713 2.493 9.866 1.00 0.00 C ATOM 854 OG SER A 58 -3.641 3.353 10.504 1.00 0.00 O ATOM 0 H SER A 58 -1.919 2.909 12.353 1.00 0.00 H new ATOM 0 HA SER A 58 -0.602 2.093 9.835 1.00 0.00 H new ATOM 0 HB2 SER A 58 -2.760 2.638 8.787 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.982 1.455 10.060 1.00 0.00 H new ATOM 0 HG SER A 58 -3.179 4.159 10.817 1.00 0.00 H new ATOM 860 N LYS A 59 0.040 4.367 9.126 1.00 0.00 N ATOM 861 CA LYS A 59 0.508 5.693 8.742 1.00 0.00 C ATOM 862 C LYS A 59 0.387 5.897 7.235 1.00 0.00 C ATOM 863 O LYS A 59 0.766 5.028 6.450 1.00 0.00 O ATOM 864 CB LYS A 59 1.961 5.891 9.180 1.00 0.00 C ATOM 865 CG LYS A 59 2.304 7.332 9.514 1.00 0.00 C ATOM 866 CD LYS A 59 2.562 8.150 8.259 1.00 0.00 C ATOM 867 CE LYS A 59 2.441 9.641 8.531 1.00 0.00 C ATOM 868 NZ LYS A 59 2.912 10.455 7.377 1.00 0.00 N ATOM 0 H LYS A 59 0.487 3.600 8.623 1.00 0.00 H new ATOM 0 HA LYS A 59 -0.119 6.431 9.242 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.157 5.268 10.053 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.622 5.544 8.386 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.487 7.780 10.079 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.186 7.358 10.154 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.559 7.928 7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.852 7.862 7.483 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.402 9.887 8.749 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.022 9.897 9.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.829 11.466 7.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.906 10.227 7.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.330 10.242 6.542 1.00 0.00 H new ATOM 882 N ASP A 60 -0.140 7.050 6.839 1.00 0.00 N ATOM 883 CA ASP A 60 -0.308 7.368 5.426 1.00 0.00 C ATOM 884 C ASP A 60 -0.789 6.148 4.647 1.00 0.00 C ATOM 885 O ASP A 60 -0.453 5.974 3.476 1.00 0.00 O ATOM 886 CB ASP A 60 1.008 7.878 4.836 1.00 0.00 C ATOM 887 CG ASP A 60 0.801 8.684 3.569 1.00 0.00 C ATOM 888 OD1 ASP A 60 0.785 8.078 2.477 1.00 0.00 O ATOM 889 OD2 ASP A 60 0.655 9.920 3.669 1.00 0.00 O ATOM 0 H ASP A 60 -0.458 7.780 7.476 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.062 8.150 5.343 1.00 0.00 H new ATOM 0 HB2 ASP A 60 1.520 8.494 5.575 1.00 0.00 H new ATOM 0 HB3 ASP A 60 1.659 7.031 4.622 1.00 0.00 H new ATOM 894 N GLY A 61 -1.578 5.305 5.306 1.00 0.00 N ATOM 895 CA GLY A 61 -2.092 4.111 4.660 1.00 0.00 C ATOM 896 C GLY A 61 -1.067 2.996 4.603 1.00 0.00 C ATOM 897 O GLY A 61 -1.003 2.250 3.626 1.00 0.00 O ATOM 0 H GLY A 61 -1.870 5.427 6.275 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.974 3.762 5.197 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -2.412 4.358 3.648 1.00 0.00 H new ATOM 901 N VAL A 62 -0.260 2.882 5.654 1.00 0.00 N ATOM 902 CA VAL A 62 0.768 1.850 5.720 1.00 0.00 C ATOM 903 C VAL A 62 0.888 1.283 7.130 1.00 0.00 C ATOM 904 O VAL A 62 1.026 2.015 8.110 1.00 0.00 O ATOM 905 CB VAL A 62 2.139 2.395 5.279 1.00 0.00 C ATOM 906 CG1 VAL A 62 3.170 1.277 5.238 1.00 0.00 C ATOM 907 CG2 VAL A 62 2.029 3.080 3.925 1.00 0.00 C ATOM 0 H VAL A 62 -0.299 3.492 6.471 1.00 0.00 H new ATOM 0 HA VAL A 62 0.464 1.056 5.037 1.00 0.00 H new ATOM 0 HB VAL A 62 2.469 3.134 6.009 1.00 0.00 H new ATOM 0 HG11 VAL A 62 4.133 1.681 4.924 1.00 0.00 H new ATOM 0 HG12 VAL A 62 3.268 0.836 6.230 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.850 0.512 4.530 1.00 0.00 H new ATOM 0 HG21 VAL A 62 3.007 3.459 3.629 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.677 2.364 3.182 1.00 0.00 H new ATOM 0 HG23 VAL A 62 1.324 3.908 3.993 1.00 0.00 H new ATOM 917 N PRO A 63 0.834 -0.053 7.237 1.00 0.00 N ATOM 918 CA PRO A 63 0.936 -0.748 8.524 1.00 0.00 C ATOM 919 C PRO A 63 2.336 -0.658 9.122 1.00 0.00 C ATOM 920 O PRO A 63 3.331 -0.886 8.434 1.00 0.00 O ATOM 921 CB PRO A 63 0.598 -2.199 8.170 1.00 0.00 C ATOM 922 CG PRO A 63 0.950 -2.329 6.729 1.00 0.00 C ATOM 923 CD PRO A 63 0.671 -0.987 6.111 1.00 0.00 C ATOM 0 HA PRO A 63 0.278 -0.313 9.276 1.00 0.00 H new ATOM 0 HB2 PRO A 63 1.168 -2.899 8.781 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -0.457 -2.413 8.341 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.997 -2.605 6.607 1.00 0.00 H new ATOM 0 HG3 PRO A 63 0.357 -3.109 6.251 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.366 -0.765 5.301 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.334 -0.939 5.691 1.00 0.00 H new ATOM 931 N TYR A 64 2.405 -0.325 10.406 1.00 0.00 N ATOM 932 CA TYR A 64 3.683 -0.203 11.096 1.00 0.00 C ATOM 933 C TYR A 64 3.583 -0.727 12.526 1.00 0.00 C ATOM 934 O TYR A 64 2.520 -0.676 13.145 1.00 0.00 O ATOM 935 CB TYR A 64 4.143 1.256 11.108 1.00 0.00 C ATOM 936 CG TYR A 64 4.541 1.775 9.745 1.00 0.00 C ATOM 937 CD1 TYR A 64 5.657 1.274 9.086 1.00 0.00 C ATOM 938 CD2 TYR A 64 3.800 2.768 9.115 1.00 0.00 C ATOM 939 CE1 TYR A 64 6.024 1.747 7.841 1.00 0.00 C ATOM 940 CE2 TYR A 64 4.159 3.246 7.869 1.00 0.00 C ATOM 941 CZ TYR A 64 5.272 2.732 7.237 1.00 0.00 C ATOM 942 OH TYR A 64 5.634 3.205 5.996 1.00 0.00 O ATOM 0 H TYR A 64 1.591 -0.135 10.990 1.00 0.00 H new ATOM 0 HA TYR A 64 4.416 -0.804 10.558 1.00 0.00 H new ATOM 0 HB2 TYR A 64 3.341 1.878 11.505 1.00 0.00 H new ATOM 0 HB3 TYR A 64 4.990 1.356 11.787 1.00 0.00 H new ATOM 0 HD1 TYR A 64 6.248 0.501 9.555 1.00 0.00 H new ATOM 0 HD2 TYR A 64 2.929 3.173 9.608 1.00 0.00 H new ATOM 0 HE1 TYR A 64 6.895 1.347 7.344 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.572 4.017 7.393 1.00 0.00 H new ATOM 0 HH TYR A 64 4.999 3.895 5.711 1.00 0.00 H new ATOM 952 N CYS A 65 4.698 -1.231 13.044 1.00 0.00 N ATOM 953 CA CYS A 65 4.738 -1.765 14.400 1.00 0.00 C ATOM 954 C CYS A 65 5.072 -0.668 15.407 1.00 0.00 C ATOM 955 O CYS A 65 5.529 0.411 15.034 1.00 0.00 O ATOM 956 CB CYS A 65 5.769 -2.892 14.496 1.00 0.00 C ATOM 957 SG CYS A 65 7.467 -2.384 14.074 1.00 0.00 S ATOM 0 H CYS A 65 5.586 -1.281 12.545 1.00 0.00 H new ATOM 0 HA CYS A 65 3.751 -2.163 14.637 1.00 0.00 H new ATOM 0 HB2 CYS A 65 5.762 -3.291 15.510 1.00 0.00 H new ATOM 0 HB3 CYS A 65 5.468 -3.703 13.832 1.00 0.00 H new ATOM 0 HG CYS A 65 7.943 -3.177 13.161 1.00 0.00 H new ATOM 962 N GLU A 66 4.840 -0.955 16.684 1.00 0.00 N ATOM 963 CA GLU A 66 5.115 0.008 17.744 1.00 0.00 C ATOM 964 C GLU A 66 6.610 0.304 17.835 1.00 0.00 C ATOM 965 O GLU A 66 7.036 1.173 18.596 1.00 0.00 O ATOM 966 CB GLU A 66 4.606 -0.519 19.087 1.00 0.00 C ATOM 967 CG GLU A 66 3.138 -0.910 19.070 1.00 0.00 C ATOM 968 CD GLU A 66 2.469 -0.728 20.419 1.00 0.00 C ATOM 969 OE1 GLU A 66 2.607 -1.626 21.276 1.00 0.00 O ATOM 970 OE2 GLU A 66 1.809 0.314 20.617 1.00 0.00 O ATOM 0 H GLU A 66 4.463 -1.845 17.009 1.00 0.00 H new ATOM 0 HA GLU A 66 4.592 0.934 17.504 1.00 0.00 H new ATOM 0 HB2 GLU A 66 5.201 -1.385 19.377 1.00 0.00 H new ATOM 0 HB3 GLU A 66 4.761 0.244 19.850 1.00 0.00 H new ATOM 0 HG2 GLU A 66 2.615 -0.310 18.326 1.00 0.00 H new ATOM 0 HG3 GLU A 66 3.047 -1.951 18.761 1.00 0.00 H new ATOM 977 N SER A 67 7.400 -0.426 17.055 1.00 0.00 N ATOM 978 CA SER A 67 8.847 -0.246 17.050 1.00 0.00 C ATOM 979 C SER A 67 9.262 0.788 16.009 1.00 0.00 C ATOM 980 O SER A 67 9.660 1.903 16.348 1.00 0.00 O ATOM 981 CB SER A 67 9.547 -1.577 16.771 1.00 0.00 C ATOM 982 OG SER A 67 10.951 -1.456 16.920 1.00 0.00 O ATOM 0 H SER A 67 7.063 -1.148 16.418 1.00 0.00 H new ATOM 0 HA SER A 67 9.147 0.114 18.034 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.170 -2.340 17.453 1.00 0.00 H new ATOM 0 HB3 SER A 67 9.313 -1.910 15.760 1.00 0.00 H new ATOM 0 HG SER A 67 11.375 -2.321 16.738 1.00 0.00 H new ATOM 988 N ASP A 68 9.167 0.411 14.739 1.00 0.00 N ATOM 989 CA ASP A 68 9.531 1.304 13.645 1.00 0.00 C ATOM 990 C ASP A 68 8.747 2.611 13.727 1.00 0.00 C ATOM 991 O ASP A 68 9.330 3.693 13.791 1.00 0.00 O ATOM 992 CB ASP A 68 9.278 0.627 12.298 1.00 0.00 C ATOM 993 CG ASP A 68 10.152 -0.594 12.091 1.00 0.00 C ATOM 994 OD1 ASP A 68 11.202 -0.692 12.760 1.00 0.00 O ATOM 995 OD2 ASP A 68 9.788 -1.451 11.258 1.00 0.00 O ATOM 0 H ASP A 68 8.841 -0.508 14.441 1.00 0.00 H new ATOM 0 HA ASP A 68 10.593 1.532 13.733 1.00 0.00 H new ATOM 0 HB2 ASP A 68 8.230 0.335 12.232 1.00 0.00 H new ATOM 0 HB3 ASP A 68 9.461 1.342 11.495 1.00 0.00 H new ATOM 1000 N TYR A 69 7.424 2.501 13.725 1.00 0.00 N ATOM 1001 CA TYR A 69 6.560 3.673 13.795 1.00 0.00 C ATOM 1002 C TYR A 69 7.061 4.657 14.848 1.00 0.00 C ATOM 1003 O TYR A 69 7.335 5.819 14.549 1.00 0.00 O ATOM 1004 CB TYR A 69 5.123 3.256 14.114 1.00 0.00 C ATOM 1005 CG TYR A 69 4.131 4.394 14.039 1.00 0.00 C ATOM 1006 CD1 TYR A 69 4.102 5.383 15.014 1.00 0.00 C ATOM 1007 CD2 TYR A 69 3.222 4.482 12.991 1.00 0.00 C ATOM 1008 CE1 TYR A 69 3.197 6.424 14.950 1.00 0.00 C ATOM 1009 CE2 TYR A 69 2.314 5.520 12.918 1.00 0.00 C ATOM 1010 CZ TYR A 69 2.305 6.488 13.900 1.00 0.00 C ATOM 1011 OH TYR A 69 1.402 7.525 13.831 1.00 0.00 O ATOM 0 H TYR A 69 6.926 1.612 13.676 1.00 0.00 H new ATOM 0 HA TYR A 69 6.581 4.166 12.823 1.00 0.00 H new ATOM 0 HB2 TYR A 69 4.818 2.473 13.419 1.00 0.00 H new ATOM 0 HB3 TYR A 69 5.093 2.824 15.114 1.00 0.00 H new ATOM 0 HD1 TYR A 69 4.800 5.337 15.837 1.00 0.00 H new ATOM 0 HD2 TYR A 69 3.226 3.725 12.220 1.00 0.00 H new ATOM 0 HE1 TYR A 69 3.188 7.184 15.718 1.00 0.00 H new ATOM 0 HE2 TYR A 69 1.615 5.573 12.096 1.00 0.00 H new ATOM 0 HH TYR A 69 0.847 7.423 13.030 1.00 0.00 H new ATOM 1021 N HIS A 70 7.178 4.181 16.084 1.00 0.00 N ATOM 1022 CA HIS A 70 7.647 5.017 17.184 1.00 0.00 C ATOM 1023 C HIS A 70 9.069 5.506 16.926 1.00 0.00 C ATOM 1024 O HIS A 70 9.532 6.457 17.554 1.00 0.00 O ATOM 1025 CB HIS A 70 7.593 4.243 18.501 1.00 0.00 C ATOM 1026 CG HIS A 70 6.264 4.322 19.188 1.00 0.00 C ATOM 1027 ND1 HIS A 70 6.124 4.651 20.520 1.00 0.00 N ATOM 1028 CD2 HIS A 70 5.011 4.115 18.719 1.00 0.00 C ATOM 1029 CE1 HIS A 70 4.843 4.641 20.841 1.00 0.00 C ATOM 1030 NE2 HIS A 70 4.146 4.319 19.766 1.00 0.00 N ATOM 0 H HIS A 70 6.955 3.222 16.349 1.00 0.00 H new ATOM 0 HA HIS A 70 6.990 5.884 17.254 1.00 0.00 H new ATOM 0 HB2 HIS A 70 7.832 3.197 18.308 1.00 0.00 H new ATOM 0 HB3 HIS A 70 8.362 4.627 19.171 1.00 0.00 H new ATOM 0 HD2 HIS A 70 4.742 3.841 17.710 1.00 0.00 H new ATOM 0 HE1 HIS A 70 4.435 4.859 21.817 1.00 0.00 H new ATOM 0 HE2 HIS A 70 3.130 4.235 19.721 1.00 0.00 H new ATOM 1039 N ALA A 71 9.757 4.849 15.998 1.00 0.00 N ATOM 1040 CA ALA A 71 11.125 5.217 15.656 1.00 0.00 C ATOM 1041 C ALA A 71 11.156 6.175 14.470 1.00 0.00 C ATOM 1042 O ALA A 71 12.102 6.945 14.308 1.00 0.00 O ATOM 1043 CB ALA A 71 11.947 3.973 15.354 1.00 0.00 C ATOM 0 H ALA A 71 9.389 4.058 15.469 1.00 0.00 H new ATOM 0 HA ALA A 71 11.562 5.728 16.514 1.00 0.00 H new ATOM 0 HB1 ALA A 71 12.966 4.263 15.100 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.962 3.325 16.230 1.00 0.00 H new ATOM 0 HB3 ALA A 71 11.502 3.438 14.515 1.00 0.00 H new ATOM 1049 N GLN A 72 10.116 6.121 13.645 1.00 0.00 N ATOM 1050 CA GLN A 72 10.026 6.984 12.473 1.00 0.00 C ATOM 1051 C GLN A 72 9.390 8.323 12.830 1.00 0.00 C ATOM 1052 O GLN A 72 10.030 9.371 12.734 1.00 0.00 O ATOM 1053 CB GLN A 72 9.216 6.299 11.370 1.00 0.00 C ATOM 1054 CG GLN A 72 10.069 5.520 10.382 1.00 0.00 C ATOM 1055 CD GLN A 72 9.262 4.962 9.227 1.00 0.00 C ATOM 1056 OE1 GLN A 72 9.355 5.447 8.099 1.00 0.00 O ATOM 1057 NE2 GLN A 72 8.464 3.938 9.503 1.00 0.00 N ATOM 0 H GLN A 72 9.324 5.489 13.766 1.00 0.00 H new ATOM 0 HA GLN A 72 11.037 7.168 12.111 1.00 0.00 H new ATOM 0 HB2 GLN A 72 8.495 5.622 11.828 1.00 0.00 H new ATOM 0 HB3 GLN A 72 8.645 7.053 10.828 1.00 0.00 H new ATOM 0 HG2 GLN A 72 10.852 6.170 9.992 1.00 0.00 H new ATOM 0 HG3 GLN A 72 10.565 4.701 10.903 1.00 0.00 H new ATOM 0 HE21 GLN A 72 8.419 3.568 10.453 1.00 0.00 H new ATOM 0 HE22 GLN A 72 7.896 3.521 8.766 1.00 0.00 H new ATOM 1066 N PHE A 73 8.127 8.282 13.242 1.00 0.00 N ATOM 1067 CA PHE A 73 7.404 9.493 13.612 1.00 0.00 C ATOM 1068 C PHE A 73 7.424 9.697 15.124 1.00 0.00 C ATOM 1069 O PHE A 73 7.242 10.811 15.614 1.00 0.00 O ATOM 1070 CB PHE A 73 5.959 9.422 13.115 1.00 0.00 C ATOM 1071 CG PHE A 73 5.842 9.063 11.661 1.00 0.00 C ATOM 1072 CD1 PHE A 73 5.984 7.749 11.244 1.00 0.00 C ATOM 1073 CD2 PHE A 73 5.591 10.040 10.711 1.00 0.00 C ATOM 1074 CE1 PHE A 73 5.878 7.417 9.907 1.00 0.00 C ATOM 1075 CE2 PHE A 73 5.484 9.713 9.372 1.00 0.00 C ATOM 1076 CZ PHE A 73 5.626 8.400 8.970 1.00 0.00 C ATOM 0 H PHE A 73 7.583 7.423 13.328 1.00 0.00 H new ATOM 0 HA PHE A 73 7.901 10.341 13.141 1.00 0.00 H new ATOM 0 HB2 PHE A 73 5.415 8.686 13.708 1.00 0.00 H new ATOM 0 HB3 PHE A 73 5.478 10.385 13.283 1.00 0.00 H new ATOM 0 HD1 PHE A 73 6.180 6.976 11.972 1.00 0.00 H new ATOM 0 HD2 PHE A 73 5.478 11.069 11.020 1.00 0.00 H new ATOM 0 HE1 PHE A 73 5.992 6.389 9.595 1.00 0.00 H new ATOM 0 HE2 PHE A 73 5.290 10.484 8.641 1.00 0.00 H new ATOM 0 HZ PHE A 73 5.540 8.142 7.925 1.00 0.00 H new ATOM 1086 N GLY A 74 7.645 8.611 15.859 1.00 0.00 N ATOM 1087 CA GLY A 74 7.684 8.691 17.308 1.00 0.00 C ATOM 1088 C GLY A 74 8.893 9.452 17.814 1.00 0.00 C ATOM 1089 O GLY A 74 8.769 10.333 18.665 1.00 0.00 O ATOM 0 H GLY A 74 7.798 7.678 15.477 1.00 0.00 H new ATOM 0 HA2 GLY A 74 6.777 9.177 17.667 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.692 7.684 17.724 1.00 0.00 H new