USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 302 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.247 K(o=-0.25,f=-4.4!) USER MOD Single : A 28 THR OG1 : rot 165:sc= 0.221 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= -0.929 (180deg=-1.21) USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 247 N GLU A 16 -9.425 17.768 -15.155 1.00 11.31 N ATOM 248 CA GLU A 16 -8.816 18.845 -15.928 1.00 35.24 C ATOM 249 C GLU A 16 -9.100 20.201 -15.288 1.00 40.03 C ATOM 250 O GLU A 16 -8.203 20.838 -14.735 1.00 33.10 O ATOM 251 CB GLU A 16 -9.338 18.828 -17.366 1.00 61.21 C ATOM 252 CG GLU A 16 -8.262 18.542 -18.400 1.00 41.12 C ATOM 253 CD GLU A 16 -7.643 19.807 -18.963 1.00 74.12 C ATOM 254 OE1 GLU A 16 -7.861 20.886 -18.374 1.00 15.31 O ATOM 255 OE2 GLU A 16 -6.942 19.718 -19.992 1.00 60.13 O ATOM 0 HA GLU A 16 -7.738 18.686 -15.939 1.00 35.24 H new ATOM 0 HB2 GLU A 16 -10.121 18.074 -17.451 1.00 61.21 H new ATOM 0 HB3 GLU A 16 -9.797 19.791 -17.588 1.00 61.21 H new ATOM 0 HG2 GLU A 16 -7.482 17.930 -17.947 1.00 41.12 H new ATOM 0 HG3 GLU A 16 -8.692 17.959 -19.214 1.00 41.12 H new ATOM 262 N ARG A 17 -10.353 20.636 -15.369 1.00 40.43 N ATOM 263 CA ARG A 17 -10.755 21.917 -14.801 1.00 10.33 C ATOM 264 C ARG A 17 -12.262 22.119 -14.927 1.00 52.32 C ATOM 265 O ARG A 17 -12.929 21.423 -15.693 1.00 54.00 O ATOM 266 CB ARG A 17 -10.016 23.062 -15.496 1.00 11.42 C ATOM 267 CG ARG A 17 -10.764 23.634 -16.689 1.00 10.41 C ATOM 268 CD ARG A 17 -11.047 22.566 -17.733 1.00 41.15 C ATOM 269 NE ARG A 17 -10.786 23.043 -19.089 1.00 3.11 N ATOM 270 CZ ARG A 17 -11.514 23.975 -19.693 1.00 11.40 C ATOM 271 NH1 ARG A 17 -12.543 24.528 -19.065 1.00 4.11 N ATOM 272 NH2 ARG A 17 -11.214 24.357 -20.928 1.00 23.11 N ATOM 0 H ARG A 17 -11.107 20.120 -15.822 1.00 40.43 H new ATOM 0 HA ARG A 17 -10.494 21.915 -13.743 1.00 10.33 H new ATOM 0 HB2 ARG A 17 -9.837 23.859 -14.774 1.00 11.42 H new ATOM 0 HB3 ARG A 17 -9.040 22.706 -15.826 1.00 11.42 H new ATOM 0 HG2 ARG A 17 -11.703 24.075 -16.354 1.00 10.41 H new ATOM 0 HG3 ARG A 17 -10.177 24.436 -17.137 1.00 10.41 H new ATOM 0 HD2 ARG A 17 -10.430 21.690 -17.532 1.00 41.15 H new ATOM 0 HD3 ARG A 17 -12.087 22.249 -17.654 1.00 41.15 H new ATOM 0 HE ARG A 17 -10.002 22.638 -19.600 1.00 3.11 H new ATOM 0 HH11 ARG A 17 -12.777 24.238 -18.116 1.00 4.11 H new ATOM 0 HH12 ARG A 17 -13.100 25.244 -19.531 1.00 4.11 H new ATOM 0 HH21 ARG A 17 -10.423 23.935 -21.415 1.00 23.11 H new ATOM 0 HH22 ARG A 17 -11.774 25.073 -21.391 1.00 23.11 H new ATOM 286 N ILE A 18 -12.791 23.075 -14.171 1.00 53.32 N ATOM 287 CA ILE A 18 -14.219 23.369 -14.200 1.00 22.44 C ATOM 288 C ILE A 18 -14.654 23.848 -15.580 1.00 73.42 C ATOM 289 O ILE A 18 -13.956 24.628 -16.228 1.00 22.34 O ATOM 290 CB ILE A 18 -14.595 24.437 -13.156 1.00 22.22 C ATOM 291 CG1 ILE A 18 -14.087 24.029 -11.771 1.00 44.53 C ATOM 292 CG2 ILE A 18 -16.101 24.647 -13.132 1.00 54.13 C ATOM 293 CD1 ILE A 18 -14.808 22.833 -11.191 1.00 10.44 C ATOM 0 H ILE A 18 -12.253 23.659 -13.531 1.00 53.32 H new ATOM 0 HA ILE A 18 -14.737 22.440 -13.961 1.00 22.44 H new ATOM 0 HB ILE A 18 -14.121 25.378 -13.434 1.00 22.22 H new ATOM 0 HG12 ILE A 18 -13.022 23.805 -11.835 1.00 44.53 H new ATOM 0 HG13 ILE A 18 -14.195 24.873 -11.090 1.00 44.53 H new ATOM 0 HG21 ILE A 18 -16.351 25.405 -12.389 1.00 54.13 H new ATOM 0 HG22 ILE A 18 -16.438 24.977 -14.115 1.00 54.13 H new ATOM 0 HG23 ILE A 18 -16.595 23.710 -12.875 1.00 54.13 H new ATOM 0 HD11 ILE A 18 -14.396 22.601 -10.209 1.00 10.44 H new ATOM 0 HD12 ILE A 18 -15.870 23.060 -11.095 1.00 10.44 H new ATOM 0 HD13 ILE A 18 -14.679 21.975 -11.851 1.00 10.44 H new ATOM 305 N VAL A 19 -15.815 23.376 -16.025 1.00 41.32 N ATOM 306 CA VAL A 19 -16.346 23.758 -17.328 1.00 51.51 C ATOM 307 C VAL A 19 -17.420 24.832 -17.190 1.00 70.24 C ATOM 308 O VAL A 19 -17.273 25.941 -17.703 1.00 44.24 O ATOM 309 CB VAL A 19 -16.940 22.546 -18.070 1.00 3.12 C ATOM 310 CG1 VAL A 19 -17.321 22.925 -19.493 1.00 32.23 C ATOM 311 CG2 VAL A 19 -15.957 21.385 -18.064 1.00 20.14 C ATOM 0 H VAL A 19 -16.405 22.729 -15.502 1.00 41.32 H new ATOM 0 HA VAL A 19 -15.511 24.155 -17.906 1.00 51.51 H new ATOM 0 HB VAL A 19 -17.844 22.230 -17.549 1.00 3.12 H new ATOM 0 HG11 VAL A 19 -17.739 22.056 -20.001 1.00 32.23 H new ATOM 0 HG12 VAL A 19 -18.062 23.724 -19.471 1.00 32.23 H new ATOM 0 HG13 VAL A 19 -16.435 23.267 -20.028 1.00 32.23 H new ATOM 0 HG21 VAL A 19 -16.392 20.537 -18.592 1.00 20.14 H new ATOM 0 HG22 VAL A 19 -15.035 21.687 -18.560 1.00 20.14 H new ATOM 0 HG23 VAL A 19 -15.739 21.098 -17.035 1.00 20.14 H new ATOM 321 N ARG A 20 -18.500 24.494 -16.494 1.00 14.10 N ATOM 322 CA ARG A 20 -19.600 25.429 -16.289 1.00 73.10 C ATOM 323 C ARG A 20 -20.095 25.379 -14.846 1.00 62.34 C ATOM 324 O ARG A 20 -19.501 24.713 -13.998 1.00 33.32 O ATOM 325 CB ARG A 20 -20.752 25.112 -17.245 1.00 44.44 C ATOM 326 CG ARG A 20 -20.312 24.929 -18.689 1.00 4.14 C ATOM 327 CD ARG A 20 -20.563 23.509 -19.172 1.00 3.24 C ATOM 328 NE ARG A 20 -20.308 23.365 -20.602 1.00 75.34 N ATOM 329 CZ ARG A 20 -21.108 23.853 -21.544 1.00 33.21 C ATOM 330 NH1 ARG A 20 -22.207 24.514 -21.208 1.00 33.14 N ATOM 331 NH2 ARG A 20 -20.809 23.680 -22.825 1.00 52.42 N ATOM 0 H ARG A 20 -18.637 23.580 -16.063 1.00 14.10 H new ATOM 0 HA ARG A 20 -19.232 26.434 -16.494 1.00 73.10 H new ATOM 0 HB2 ARG A 20 -21.253 24.204 -16.909 1.00 44.44 H new ATOM 0 HB3 ARG A 20 -21.485 25.917 -17.197 1.00 44.44 H new ATOM 0 HG2 ARG A 20 -20.849 25.632 -19.326 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -19.251 25.163 -18.780 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -19.925 22.820 -18.619 1.00 3.24 H new ATOM 0 HD3 ARG A 20 -21.595 23.230 -18.958 1.00 3.24 H new ATOM 0 HE ARG A 20 -19.470 22.862 -20.894 1.00 75.34 H new ATOM 0 HH11 ARG A 20 -22.440 24.649 -20.224 1.00 33.14 H new ATOM 0 HH12 ARG A 20 -22.819 24.888 -21.933 1.00 33.14 H new ATOM 0 HH21 ARG A 20 -19.964 23.172 -23.087 1.00 52.42 H new ATOM 0 HH22 ARG A 20 -21.424 24.055 -23.547 1.00 52.42 H new ATOM 345 N LYS A 21 -21.185 26.088 -14.575 1.00 72.22 N ATOM 346 CA LYS A 21 -21.761 26.125 -13.236 1.00 72.42 C ATOM 347 C LYS A 21 -23.182 26.679 -13.270 1.00 4.50 C ATOM 348 O LYS A 21 -23.513 27.516 -14.111 1.00 20.51 O ATOM 349 CB LYS A 21 -20.892 26.976 -12.308 1.00 22.31 C ATOM 350 CG LYS A 21 -21.093 28.471 -12.487 1.00 61.53 C ATOM 351 CD LYS A 21 -20.672 29.243 -11.248 1.00 63.42 C ATOM 352 CE LYS A 21 -21.631 30.384 -10.950 1.00 14.31 C ATOM 353 NZ LYS A 21 -20.955 31.507 -10.243 1.00 41.24 N ATOM 0 H LYS A 21 -21.688 26.645 -15.265 1.00 72.22 H new ATOM 0 HA LYS A 21 -21.797 25.104 -12.855 1.00 72.42 H new ATOM 0 HB2 LYS A 21 -21.111 26.710 -11.274 1.00 22.31 H new ATOM 0 HB3 LYS A 21 -19.844 26.735 -12.484 1.00 22.31 H new ATOM 0 HG2 LYS A 21 -20.516 28.816 -13.345 1.00 61.53 H new ATOM 0 HG3 LYS A 21 -22.141 28.674 -12.705 1.00 61.53 H new ATOM 0 HD2 LYS A 21 -20.632 28.568 -10.393 1.00 63.42 H new ATOM 0 HD3 LYS A 21 -19.666 29.639 -11.389 1.00 63.42 H new ATOM 0 HE2 LYS A 21 -22.062 30.749 -11.882 1.00 14.31 H new ATOM 0 HE3 LYS A 21 -22.456 30.015 -10.340 1.00 14.31 H new ATOM 0 HZ1 LYS A 21 -21.643 32.265 -10.058 1.00 41.24 H new ATOM 0 HZ2 LYS A 21 -20.565 31.165 -9.341 1.00 41.24 H new ATOM 0 HZ3 LYS A 21 -20.184 31.876 -10.835 1.00 41.24 H new ATOM 367 N LYS A 22 -24.017 26.210 -12.350 1.00 12.23 N ATOM 368 CA LYS A 22 -25.402 26.661 -12.272 1.00 23.04 C ATOM 369 C LYS A 22 -26.073 26.139 -11.005 1.00 51.22 C ATOM 370 O LYS A 22 -25.791 25.028 -10.555 1.00 13.30 O ATOM 371 CB LYS A 22 -26.181 26.196 -13.504 1.00 33.14 C ATOM 372 CG LYS A 22 -26.517 24.715 -13.488 1.00 24.42 C ATOM 373 CD LYS A 22 -28.000 24.481 -13.254 1.00 63.01 C ATOM 374 CE LYS A 22 -28.687 23.965 -14.509 1.00 31.42 C ATOM 375 NZ LYS A 22 -30.171 24.008 -14.386 1.00 64.12 N ATOM 0 H LYS A 22 -23.759 25.517 -11.647 1.00 12.23 H new ATOM 0 HA LYS A 22 -25.403 27.751 -12.240 1.00 23.04 H new ATOM 0 HB2 LYS A 22 -27.105 26.769 -13.576 1.00 33.14 H new ATOM 0 HB3 LYS A 22 -25.598 26.418 -14.398 1.00 33.14 H new ATOM 0 HG2 LYS A 22 -26.222 24.264 -14.435 1.00 24.42 H new ATOM 0 HG3 LYS A 22 -25.942 24.219 -12.706 1.00 24.42 H new ATOM 0 HD2 LYS A 22 -28.133 23.764 -12.444 1.00 63.01 H new ATOM 0 HD3 LYS A 22 -28.471 25.411 -12.936 1.00 63.01 H new ATOM 0 HE2 LYS A 22 -28.376 24.563 -15.365 1.00 31.42 H new ATOM 0 HE3 LYS A 22 -28.368 22.941 -14.703 1.00 31.42 H new ATOM 0 HZ1 LYS A 22 -30.602 23.648 -15.261 1.00 64.12 H new ATOM 0 HZ2 LYS A 22 -30.470 23.417 -13.584 1.00 64.12 H new ATOM 0 HZ3 LYS A 22 -30.478 24.989 -14.226 1.00 64.12 H new ATOM 389 N ILE A 23 -26.962 26.947 -10.437 1.00 32.42 N ATOM 390 CA ILE A 23 -27.675 26.564 -9.224 1.00 51.33 C ATOM 391 C ILE A 23 -29.140 26.263 -9.520 1.00 33.51 C ATOM 392 O ILE A 23 -29.728 26.827 -10.443 1.00 2.23 O ATOM 393 CB ILE A 23 -27.596 27.668 -8.153 1.00 40.01 C ATOM 394 CG1 ILE A 23 -28.660 28.737 -8.411 1.00 60.22 C ATOM 395 CG2 ILE A 23 -26.207 28.289 -8.134 1.00 53.11 C ATOM 396 CD1 ILE A 23 -29.942 28.512 -7.641 1.00 30.34 C ATOM 0 H ILE A 23 -27.206 27.870 -10.797 1.00 32.42 H new ATOM 0 HA ILE A 23 -27.191 25.664 -8.844 1.00 51.33 H new ATOM 0 HB ILE A 23 -27.786 27.221 -7.177 1.00 40.01 H new ATOM 0 HG12 ILE A 23 -28.254 29.713 -8.147 1.00 60.22 H new ATOM 0 HG13 ILE A 23 -28.886 28.763 -9.477 1.00 60.22 H new ATOM 0 HG21 ILE A 23 -26.167 29.067 -7.372 1.00 53.11 H new ATOM 0 HG22 ILE A 23 -25.468 27.521 -7.907 1.00 53.11 H new ATOM 0 HG23 ILE A 23 -25.990 28.724 -9.109 1.00 53.11 H new ATOM 0 HD11 ILE A 23 -30.650 29.308 -7.873 1.00 30.34 H new ATOM 0 HD12 ILE A 23 -30.372 27.551 -7.922 1.00 30.34 H new ATOM 0 HD13 ILE A 23 -29.730 28.515 -6.572 1.00 30.34 H new ATOM 408 N VAL A 24 -29.726 25.369 -8.729 1.00 11.10 N ATOM 409 CA VAL A 24 -31.124 24.994 -8.904 1.00 32.15 C ATOM 410 C VAL A 24 -31.845 24.921 -7.562 1.00 71.52 C ATOM 411 O VAL A 24 -31.444 24.173 -6.669 1.00 42.24 O ATOM 412 CB VAL A 24 -31.256 23.637 -9.620 1.00 22.55 C ATOM 413 CG1 VAL A 24 -32.468 23.632 -10.538 1.00 15.42 C ATOM 414 CG2 VAL A 24 -29.987 23.319 -10.397 1.00 12.43 C ATOM 0 H VAL A 24 -29.254 24.891 -7.961 1.00 11.10 H new ATOM 0 HA VAL A 24 -31.585 25.767 -9.519 1.00 32.15 H new ATOM 0 HB VAL A 24 -31.398 22.862 -8.867 1.00 22.55 H new ATOM 0 HG11 VAL A 24 -32.544 22.665 -11.035 1.00 15.42 H new ATOM 0 HG12 VAL A 24 -33.369 23.811 -9.952 1.00 15.42 H new ATOM 0 HG13 VAL A 24 -32.361 24.417 -11.287 1.00 15.42 H new ATOM 0 HG21 VAL A 24 -30.098 22.357 -10.897 1.00 12.43 H new ATOM 0 HG22 VAL A 24 -29.812 24.096 -11.141 1.00 12.43 H new ATOM 0 HG23 VAL A 24 -29.141 23.276 -9.711 1.00 12.43 H new ATOM 424 N HIS A 25 -32.913 25.701 -7.427 1.00 5.12 N ATOM 425 CA HIS A 25 -33.691 25.724 -6.194 1.00 14.02 C ATOM 426 C HIS A 25 -32.806 26.065 -4.999 1.00 35.15 C ATOM 427 O HIS A 25 -33.116 25.708 -3.863 1.00 0.24 O ATOM 428 CB HIS A 25 -34.372 24.373 -5.970 1.00 50.34 C ATOM 429 CG HIS A 25 -35.797 24.487 -5.522 1.00 5.30 C ATOM 430 ND1 HIS A 25 -36.854 24.606 -6.399 1.00 12.14 N ATOM 431 CD2 HIS A 25 -36.336 24.498 -4.281 1.00 3.45 C ATOM 432 CE1 HIS A 25 -37.982 24.687 -5.716 1.00 12.12 C ATOM 433 NE2 HIS A 25 -37.695 24.624 -4.428 1.00 72.31 N ATOM 0 H HIS A 25 -33.259 26.325 -8.156 1.00 5.12 H new ATOM 0 HA HIS A 25 -34.455 26.496 -6.290 1.00 14.02 H new ATOM 0 HB2 HIS A 25 -34.336 23.799 -6.896 1.00 50.34 H new ATOM 0 HB3 HIS A 25 -33.809 23.811 -5.225 1.00 50.34 H new ATOM 0 HD2 HIS A 25 -35.797 24.422 -3.348 1.00 3.45 H new ATOM 0 HE1 HIS A 25 -38.971 24.788 -6.139 1.00 12.12 H new ATOM 0 HE2 HIS A 25 -38.373 24.663 -3.667 1.00 72.31 H new ATOM 441 N GLY A 26 -31.703 26.758 -5.264 1.00 22.44 N ATOM 442 CA GLY A 26 -30.790 27.134 -4.200 1.00 61.01 C ATOM 443 C GLY A 26 -29.633 26.165 -4.059 1.00 61.12 C ATOM 444 O GLY A 26 -28.824 26.283 -3.140 1.00 13.03 O ATOM 0 H GLY A 26 -31.425 27.066 -6.196 1.00 22.44 H new ATOM 0 HA2 GLY A 26 -30.401 28.133 -4.395 1.00 61.01 H new ATOM 0 HA3 GLY A 26 -31.336 27.183 -3.258 1.00 61.01 H new ATOM 448 N ASN A 27 -29.555 25.202 -4.972 1.00 44.44 N ATOM 449 CA ASN A 27 -28.489 24.207 -4.944 1.00 50.03 C ATOM 450 C ASN A 27 -27.486 24.452 -6.068 1.00 33.32 C ATOM 451 O ASN A 27 -27.767 24.183 -7.236 1.00 74.22 O ATOM 452 CB ASN A 27 -29.075 22.799 -5.066 1.00 62.21 C ATOM 453 CG ASN A 27 -29.958 22.436 -3.888 1.00 53.21 C ATOM 454 OD1 ASN A 27 -30.630 23.294 -3.314 1.00 64.12 O ATOM 455 ND2 ASN A 27 -29.962 21.160 -3.522 1.00 25.30 N ATOM 0 H ASN A 27 -30.217 25.090 -5.740 1.00 44.44 H new ATOM 0 HA ASN A 27 -27.968 24.295 -3.991 1.00 50.03 H new ATOM 0 HB2 ASN A 27 -29.655 22.728 -5.986 1.00 62.21 H new ATOM 0 HB3 ASN A 27 -28.263 22.076 -5.144 1.00 62.21 H new ATOM 0 HD21 ASN A 27 -30.538 20.857 -2.737 1.00 25.30 H new ATOM 0 HD22 ASN A 27 -29.390 20.483 -4.026 1.00 25.30 H new ATOM 462 N THR A 28 -26.314 24.964 -5.706 1.00 63.51 N ATOM 463 CA THR A 28 -25.269 25.245 -6.682 1.00 40.34 C ATOM 464 C THR A 28 -24.712 23.958 -7.279 1.00 20.43 C ATOM 465 O THR A 28 -24.639 22.931 -6.604 1.00 73.41 O ATOM 466 CB THR A 28 -24.114 26.048 -6.054 1.00 14.02 C ATOM 467 OG1 THR A 28 -24.632 26.999 -5.116 1.00 71.44 O ATOM 468 CG2 THR A 28 -23.311 26.770 -7.125 1.00 53.21 C ATOM 0 H THR A 28 -26.065 25.193 -4.744 1.00 63.51 H new ATOM 0 HA THR A 28 -25.728 25.840 -7.472 1.00 40.34 H new ATOM 0 HB THR A 28 -23.455 25.350 -5.537 1.00 14.02 H new ATOM 0 HG1 THR A 28 -23.902 27.338 -4.557 1.00 71.44 H new ATOM 0 HG21 THR A 28 -22.501 27.330 -6.657 1.00 53.21 H new ATOM 0 HG22 THR A 28 -22.894 26.041 -7.820 1.00 53.21 H new ATOM 0 HG23 THR A 28 -23.962 27.457 -7.666 1.00 53.21 H new ATOM 476 N SER A 29 -24.319 24.020 -8.547 1.00 30.20 N ATOM 477 CA SER A 29 -23.771 22.857 -9.235 1.00 61.12 C ATOM 478 C SER A 29 -22.642 23.265 -10.177 1.00 11.11 C ATOM 479 O SER A 29 -22.800 24.169 -10.998 1.00 62.10 O ATOM 480 CB SER A 29 -24.870 22.137 -10.020 1.00 3.43 C ATOM 481 OG SER A 29 -25.973 21.828 -9.186 1.00 2.23 O ATOM 0 H SER A 29 -24.370 24.863 -9.119 1.00 30.20 H new ATOM 0 HA SER A 29 -23.367 22.179 -8.484 1.00 61.12 H new ATOM 0 HB2 SER A 29 -25.200 22.764 -10.848 1.00 3.43 H new ATOM 0 HB3 SER A 29 -24.470 21.221 -10.454 1.00 3.43 H new ATOM 0 HG SER A 29 -26.662 21.370 -9.711 1.00 2.23 H new ATOM 487 N TYR A 30 -21.503 22.593 -10.051 1.00 75.44 N ATOM 488 CA TYR A 30 -20.346 22.886 -10.889 1.00 34.12 C ATOM 489 C TYR A 30 -20.166 21.817 -11.962 1.00 63.11 C ATOM 490 O TYR A 30 -20.018 20.633 -11.657 1.00 73.53 O ATOM 491 CB TYR A 30 -19.083 22.984 -10.033 1.00 24.54 C ATOM 492 CG TYR A 30 -18.911 24.325 -9.357 1.00 11.30 C ATOM 493 CD1 TYR A 30 -19.907 24.847 -8.541 1.00 54.24 C ATOM 494 CD2 TYR A 30 -17.752 25.071 -9.534 1.00 23.34 C ATOM 495 CE1 TYR A 30 -19.755 26.073 -7.923 1.00 31.10 C ATOM 496 CE2 TYR A 30 -17.590 26.297 -8.918 1.00 32.22 C ATOM 497 CZ TYR A 30 -18.595 26.794 -8.114 1.00 22.20 C ATOM 498 OH TYR A 30 -18.439 28.015 -7.498 1.00 64.45 O ATOM 0 H TYR A 30 -21.356 21.842 -9.377 1.00 75.44 H new ATOM 0 HA TYR A 30 -20.518 23.843 -11.381 1.00 34.12 H new ATOM 0 HB2 TYR A 30 -19.109 22.204 -9.272 1.00 24.54 H new ATOM 0 HB3 TYR A 30 -18.213 22.789 -10.660 1.00 24.54 H new ATOM 0 HD1 TYR A 30 -20.816 24.284 -8.387 1.00 54.24 H new ATOM 0 HD2 TYR A 30 -16.964 24.686 -10.164 1.00 23.34 H new ATOM 0 HE1 TYR A 30 -20.540 26.465 -7.294 1.00 31.10 H new ATOM 0 HE2 TYR A 30 -16.682 26.863 -9.065 1.00 32.22 H new ATOM 0 HH TYR A 30 -17.566 28.392 -7.735 1.00 64.45 H new ATOM 508 N LEU A 31 -20.177 22.243 -13.220 1.00 55.31 N ATOM 509 CA LEU A 31 -20.014 21.324 -14.341 1.00 52.22 C ATOM 510 C LEU A 31 -18.540 21.150 -14.692 1.00 71.30 C ATOM 511 O LEU A 31 -17.920 22.040 -15.273 1.00 43.21 O ATOM 512 CB LEU A 31 -20.784 21.835 -15.561 1.00 24.41 C ATOM 513 CG LEU A 31 -20.701 20.967 -16.818 1.00 12.35 C ATOM 514 CD1 LEU A 31 -20.463 19.512 -16.447 1.00 34.32 C ATOM 515 CD2 LEU A 31 -21.969 21.108 -17.647 1.00 13.12 C ATOM 0 H LEU A 31 -20.297 23.219 -13.490 1.00 55.31 H new ATOM 0 HA LEU A 31 -20.415 20.354 -14.046 1.00 52.22 H new ATOM 0 HB2 LEU A 31 -21.833 21.941 -15.285 1.00 24.41 H new ATOM 0 HB3 LEU A 31 -20.417 22.831 -15.807 1.00 24.41 H new ATOM 0 HG LEU A 31 -19.858 21.309 -17.418 1.00 12.35 H new ATOM 0 HD11 LEU A 31 -20.407 18.910 -17.354 1.00 34.32 H new ATOM 0 HD12 LEU A 31 -19.527 19.426 -15.895 1.00 34.32 H new ATOM 0 HD13 LEU A 31 -21.285 19.156 -15.825 1.00 34.32 H new ATOM 0 HD21 LEU A 31 -21.893 20.484 -18.537 1.00 13.12 H new ATOM 0 HD22 LEU A 31 -22.828 20.792 -17.055 1.00 13.12 H new ATOM 0 HD23 LEU A 31 -22.096 22.149 -17.944 1.00 13.12 H new ATOM 527 N VAL A 32 -17.985 19.995 -14.337 1.00 12.11 N ATOM 528 CA VAL A 32 -16.585 19.702 -14.617 1.00 62.20 C ATOM 529 C VAL A 32 -16.451 18.524 -15.576 1.00 11.21 C ATOM 530 O VAL A 32 -17.360 17.702 -15.699 1.00 3.45 O ATOM 531 CB VAL A 32 -15.808 19.388 -13.325 1.00 4.23 C ATOM 532 CG1 VAL A 32 -16.170 18.005 -12.806 1.00 0.01 C ATOM 533 CG2 VAL A 32 -14.310 19.501 -13.564 1.00 4.44 C ATOM 0 H VAL A 32 -18.484 19.247 -13.855 1.00 12.11 H new ATOM 0 HA VAL A 32 -16.162 20.594 -15.079 1.00 62.20 H new ATOM 0 HB VAL A 32 -16.089 20.119 -12.567 1.00 4.23 H new ATOM 0 HG11 VAL A 32 -15.611 17.801 -11.893 1.00 0.01 H new ATOM 0 HG12 VAL A 32 -17.238 17.964 -12.594 1.00 0.01 H new ATOM 0 HG13 VAL A 32 -15.920 17.257 -13.559 1.00 0.01 H new ATOM 0 HG21 VAL A 32 -13.776 19.276 -12.641 1.00 4.44 H new ATOM 0 HG22 VAL A 32 -14.011 18.794 -14.338 1.00 4.44 H new ATOM 0 HG23 VAL A 32 -14.068 20.514 -13.885 1.00 4.44 H new ATOM 543 N LYS A 33 -15.311 18.448 -16.255 1.00 34.53 N ATOM 544 CA LYS A 33 -15.056 17.369 -17.203 1.00 2.44 C ATOM 545 C LYS A 33 -14.128 16.321 -16.597 1.00 0.10 C ATOM 546 O LYS A 33 -13.861 16.335 -15.395 1.00 41.34 O ATOM 547 CB LYS A 33 -14.442 17.928 -18.488 1.00 64.12 C ATOM 548 CG LYS A 33 -13.357 18.963 -18.244 1.00 54.35 C ATOM 549 CD LYS A 33 -12.750 19.452 -19.549 1.00 1.24 C ATOM 550 CE LYS A 33 -13.763 20.222 -20.382 1.00 35.15 C ATOM 551 NZ LYS A 33 -13.443 21.675 -20.442 1.00 64.23 N ATOM 0 H LYS A 33 -14.549 19.120 -16.167 1.00 34.53 H new ATOM 0 HA LYS A 33 -16.008 16.893 -17.439 1.00 2.44 H new ATOM 0 HB2 LYS A 33 -14.024 17.106 -19.069 1.00 64.12 H new ATOM 0 HB3 LYS A 33 -15.231 18.376 -19.092 1.00 64.12 H new ATOM 0 HG2 LYS A 33 -13.775 19.808 -17.697 1.00 54.35 H new ATOM 0 HG3 LYS A 33 -12.576 18.532 -17.617 1.00 54.35 H new ATOM 0 HD2 LYS A 33 -11.893 20.090 -19.336 1.00 1.24 H new ATOM 0 HD3 LYS A 33 -12.380 18.601 -20.120 1.00 1.24 H new ATOM 0 HE2 LYS A 33 -13.788 19.814 -21.392 1.00 35.15 H new ATOM 0 HE3 LYS A 33 -14.759 20.087 -19.959 1.00 35.15 H new ATOM 0 HZ1 LYS A 33 -14.253 22.193 -20.840 1.00 64.23 H new ATOM 0 HZ2 LYS A 33 -13.244 22.027 -19.484 1.00 64.23 H new ATOM 0 HZ3 LYS A 33 -12.608 21.822 -21.045 1.00 64.23 H new ATOM 565 N TRP A 34 -13.639 15.415 -17.436 1.00 53.21 N ATOM 566 CA TRP A 34 -12.740 14.360 -16.983 1.00 4.43 C ATOM 567 C TRP A 34 -11.443 14.368 -17.785 1.00 53.33 C ATOM 568 O TRP A 34 -11.307 13.644 -18.772 1.00 33.25 O ATOM 569 CB TRP A 34 -13.420 12.996 -17.102 1.00 64.41 C ATOM 570 CG TRP A 34 -14.791 12.960 -16.499 1.00 11.45 C ATOM 571 CD1 TRP A 34 -15.208 13.610 -15.372 1.00 44.40 C ATOM 572 CD2 TRP A 34 -15.925 12.236 -16.989 1.00 3.14 C ATOM 573 NE1 TRP A 34 -16.532 13.334 -15.132 1.00 70.32 N ATOM 574 CE2 TRP A 34 -16.995 12.494 -16.110 1.00 32.30 C ATOM 575 CE3 TRP A 34 -16.140 11.397 -18.085 1.00 33.21 C ATOM 576 CZ2 TRP A 34 -18.259 11.940 -16.295 1.00 54.42 C ATOM 577 CZ3 TRP A 34 -17.395 10.848 -18.267 1.00 54.31 C ATOM 578 CH2 TRP A 34 -18.442 11.122 -17.377 1.00 12.32 C ATOM 0 H TRP A 34 -13.850 15.390 -18.434 1.00 53.21 H new ATOM 0 HA TRP A 34 -12.499 14.547 -15.937 1.00 4.43 H new ATOM 0 HB2 TRP A 34 -13.487 12.722 -18.155 1.00 64.41 H new ATOM 0 HB3 TRP A 34 -12.798 12.244 -16.616 1.00 64.41 H new ATOM 0 HD1 TRP A 34 -14.588 14.247 -14.760 1.00 44.40 H new ATOM 0 HE1 TRP A 34 -17.081 13.696 -14.352 1.00 70.32 H new ATOM 0 HE3 TRP A 34 -15.340 11.181 -18.778 1.00 33.21 H new ATOM 0 HZ2 TRP A 34 -19.067 12.148 -15.609 1.00 54.42 H new ATOM 0 HZ3 TRP A 34 -17.572 10.196 -19.110 1.00 54.31 H new ATOM 0 HH2 TRP A 34 -19.412 10.679 -17.548 1.00 12.32 H new ATOM 754 N GLU A 45 -21.415 18.768 -10.299 1.00 62.41 N ATOM 755 CA GLU A 45 -21.082 18.456 -8.914 1.00 62.52 C ATOM 756 C GLU A 45 -21.361 19.649 -8.005 1.00 74.12 C ATOM 757 O GLU A 45 -20.822 20.738 -8.206 1.00 71.31 O ATOM 758 CB GLU A 45 -19.612 18.047 -8.800 1.00 22.54 C ATOM 759 CG GLU A 45 -19.356 16.590 -9.147 1.00 75.44 C ATOM 760 CD GLU A 45 -19.347 15.691 -7.926 1.00 14.21 C ATOM 761 OE1 GLU A 45 -18.388 15.779 -7.131 1.00 54.11 O ATOM 762 OE2 GLU A 45 -20.300 14.900 -7.765 1.00 73.01 O ATOM 0 HA GLU A 45 -21.710 17.624 -8.595 1.00 62.52 H new ATOM 0 HB2 GLU A 45 -19.016 18.679 -9.459 1.00 22.54 H new ATOM 0 HB3 GLU A 45 -19.269 18.235 -7.782 1.00 22.54 H new ATOM 0 HG2 GLU A 45 -20.123 16.246 -9.841 1.00 75.44 H new ATOM 0 HG3 GLU A 45 -18.399 16.506 -9.662 1.00 75.44 H new ATOM 769 N THR A 46 -22.209 19.437 -7.004 1.00 34.45 N ATOM 770 CA THR A 46 -22.563 20.493 -6.064 1.00 40.43 C ATOM 771 C THR A 46 -21.342 21.325 -5.687 1.00 53.15 C ATOM 772 O THR A 46 -20.224 20.815 -5.640 1.00 24.21 O ATOM 773 CB THR A 46 -23.194 19.918 -4.782 1.00 64.23 C ATOM 774 OG1 THR A 46 -22.707 18.591 -4.550 1.00 2.43 O ATOM 775 CG2 THR A 46 -24.711 19.895 -4.889 1.00 1.34 C ATOM 0 H THR A 46 -22.664 18.542 -6.823 1.00 34.45 H new ATOM 0 HA THR A 46 -23.293 21.129 -6.565 1.00 40.43 H new ATOM 0 HB THR A 46 -22.914 20.559 -3.946 1.00 64.23 H new ATOM 0 HG1 THR A 46 -23.111 18.232 -3.732 1.00 2.43 H new ATOM 0 HG21 THR A 46 -25.134 19.485 -3.972 1.00 1.34 H new ATOM 0 HG22 THR A 46 -25.081 20.910 -5.037 1.00 1.34 H new ATOM 0 HG23 THR A 46 -25.007 19.274 -5.734 1.00 1.34 H new ATOM 783 N GLU A 47 -21.566 22.608 -5.420 1.00 25.01 N ATOM 784 CA GLU A 47 -20.482 23.510 -5.047 1.00 61.32 C ATOM 785 C GLU A 47 -19.778 23.022 -3.784 1.00 73.21 C ATOM 786 O GLU A 47 -18.633 23.386 -3.519 1.00 4.12 O ATOM 787 CB GLU A 47 -21.019 24.926 -4.830 1.00 61.03 C ATOM 788 CG GLU A 47 -20.075 25.821 -4.045 1.00 51.21 C ATOM 789 CD GLU A 47 -20.598 27.238 -3.903 1.00 23.51 C ATOM 790 OE1 GLU A 47 -21.824 27.433 -4.028 1.00 55.34 O ATOM 791 OE2 GLU A 47 -19.779 28.150 -3.666 1.00 2.33 O ATOM 0 H GLU A 47 -22.487 23.046 -5.455 1.00 25.01 H new ATOM 0 HA GLU A 47 -19.759 23.524 -5.863 1.00 61.32 H new ATOM 0 HB2 GLU A 47 -21.217 25.383 -5.800 1.00 61.03 H new ATOM 0 HB3 GLU A 47 -21.972 24.868 -4.304 1.00 61.03 H new ATOM 0 HG2 GLU A 47 -19.916 25.395 -3.054 1.00 51.21 H new ATOM 0 HG3 GLU A 47 -19.105 25.844 -4.541 1.00 51.21 H new ATOM 798 N ASP A 48 -20.473 22.196 -3.009 1.00 4.33 N ATOM 799 CA ASP A 48 -19.915 21.657 -1.774 1.00 14.45 C ATOM 800 C ASP A 48 -19.318 20.273 -2.005 1.00 43.25 C ATOM 801 O ASP A 48 -18.735 19.678 -1.099 1.00 20.10 O ATOM 802 CB ASP A 48 -20.994 21.586 -0.691 1.00 43.11 C ATOM 803 CG ASP A 48 -20.415 21.658 0.708 1.00 21.03 C ATOM 804 OD1 ASP A 48 -19.750 20.687 1.126 1.00 32.45 O ATOM 805 OD2 ASP A 48 -20.626 22.686 1.385 1.00 63.11 O ATOM 0 H ASP A 48 -21.423 21.885 -3.214 1.00 4.33 H new ATOM 0 HA ASP A 48 -19.120 22.325 -1.442 1.00 14.45 H new ATOM 0 HB2 ASP A 48 -21.700 22.404 -0.831 1.00 43.11 H new ATOM 0 HB3 ASP A 48 -21.555 20.658 -0.802 1.00 43.11 H new ATOM 810 N ASP A 49 -19.467 19.767 -3.224 1.00 72.34 N ATOM 811 CA ASP A 49 -18.942 18.452 -3.576 1.00 12.31 C ATOM 812 C ASP A 49 -17.896 18.563 -4.680 1.00 63.33 C ATOM 813 O ASP A 49 -17.184 17.601 -4.973 1.00 11.23 O ATOM 814 CB ASP A 49 -20.077 17.529 -4.022 1.00 20.11 C ATOM 815 CG ASP A 49 -19.699 16.063 -3.935 1.00 43.35 C ATOM 816 OD1 ASP A 49 -18.769 15.734 -3.169 1.00 10.41 O ATOM 817 OD2 ASP A 49 -20.333 15.245 -4.634 1.00 1.23 O ATOM 0 H ASP A 49 -19.947 20.247 -3.985 1.00 72.34 H new ATOM 0 HA ASP A 49 -18.467 18.029 -2.691 1.00 12.31 H new ATOM 0 HB2 ASP A 49 -20.955 17.712 -3.403 1.00 20.11 H new ATOM 0 HB3 ASP A 49 -20.355 17.769 -5.048 1.00 20.11 H new ATOM 822 N ILE A 50 -17.809 19.740 -5.290 1.00 63.13 N ATOM 823 CA ILE A 50 -16.849 19.975 -6.362 1.00 54.22 C ATOM 824 C ILE A 50 -15.598 20.671 -5.837 1.00 52.12 C ATOM 825 O ILE A 50 -14.487 20.401 -6.294 1.00 54.33 O ATOM 826 CB ILE A 50 -17.462 20.827 -7.489 1.00 53.13 C ATOM 827 CG1 ILE A 50 -16.467 20.979 -8.642 1.00 14.53 C ATOM 828 CG2 ILE A 50 -17.877 22.191 -6.957 1.00 33.52 C ATOM 829 CD1 ILE A 50 -16.815 20.144 -9.854 1.00 42.42 C ATOM 0 H ILE A 50 -18.391 20.546 -5.061 1.00 63.13 H new ATOM 0 HA ILE A 50 -16.577 18.998 -6.762 1.00 54.22 H new ATOM 0 HB ILE A 50 -18.351 20.320 -7.865 1.00 53.13 H new ATOM 0 HG12 ILE A 50 -16.420 22.028 -8.935 1.00 14.53 H new ATOM 0 HG13 ILE A 50 -15.473 20.701 -8.292 1.00 14.53 H new ATOM 0 HG21 ILE A 50 -18.308 22.781 -7.766 1.00 33.52 H new ATOM 0 HG22 ILE A 50 -18.616 22.064 -6.166 1.00 33.52 H new ATOM 0 HG23 ILE A 50 -17.004 22.707 -6.557 1.00 33.52 H new ATOM 0 HD11 ILE A 50 -16.067 20.301 -10.631 1.00 42.42 H new ATOM 0 HD12 ILE A 50 -16.834 19.090 -9.577 1.00 42.42 H new ATOM 0 HD13 ILE A 50 -17.795 20.438 -10.229 1.00 42.42 H new ATOM 841 N ARG A 51 -15.786 21.567 -4.873 1.00 73.44 N ATOM 842 CA ARG A 51 -14.673 22.301 -4.285 1.00 42.21 C ATOM 843 C ARG A 51 -13.954 21.453 -3.240 1.00 10.44 C ATOM 844 O ARG A 51 -12.819 21.744 -2.861 1.00 42.52 O ATOM 845 CB ARG A 51 -15.170 23.601 -3.649 1.00 73.42 C ATOM 846 CG ARG A 51 -15.173 23.573 -2.130 1.00 30.15 C ATOM 847 CD ARG A 51 -16.260 22.656 -1.591 1.00 61.30 C ATOM 848 NE ARG A 51 -17.070 23.310 -0.567 1.00 75.23 N ATOM 849 CZ ARG A 51 -16.712 23.397 0.709 1.00 75.21 C ATOM 850 NH1 ARG A 51 -15.564 22.874 1.116 1.00 42.52 N ATOM 851 NH2 ARG A 51 -17.504 24.008 1.581 1.00 30.11 N ATOM 0 H ARG A 51 -16.699 21.802 -4.483 1.00 73.44 H new ATOM 0 HA ARG A 51 -13.968 22.541 -5.081 1.00 42.21 H new ATOM 0 HB2 ARG A 51 -14.542 24.425 -3.988 1.00 73.42 H new ATOM 0 HB3 ARG A 51 -16.181 23.805 -4.002 1.00 73.42 H new ATOM 0 HG2 ARG A 51 -14.201 23.237 -1.769 1.00 30.15 H new ATOM 0 HG3 ARG A 51 -15.324 24.582 -1.747 1.00 30.15 H new ATOM 0 HD2 ARG A 51 -16.902 22.335 -2.411 1.00 61.30 H new ATOM 0 HD3 ARG A 51 -15.803 21.759 -1.173 1.00 61.30 H new ATOM 0 HE ARG A 51 -17.960 23.723 -0.847 1.00 75.23 H new ATOM 0 HH11 ARG A 51 -14.953 22.403 0.449 1.00 42.52 H new ATOM 0 HH12 ARG A 51 -15.292 22.942 2.097 1.00 42.52 H new ATOM 0 HH21 ARG A 51 -18.388 24.411 1.271 1.00 30.11 H new ATOM 0 HH22 ARG A 51 -17.228 24.074 2.561 1.00 30.11 H new ATOM 865 N THR A 52 -14.623 20.403 -2.775 1.00 71.53 N ATOM 866 CA THR A 52 -14.050 19.514 -1.773 1.00 21.52 C ATOM 867 C THR A 52 -13.246 18.394 -2.425 1.00 54.43 C ATOM 868 O THR A 52 -12.251 17.927 -1.872 1.00 63.14 O ATOM 869 CB THR A 52 -15.142 18.893 -0.881 1.00 54.35 C ATOM 870 OG1 THR A 52 -14.543 18.091 0.142 1.00 2.42 O ATOM 871 CG2 THR A 52 -16.095 18.042 -1.707 1.00 33.22 C ATOM 0 H THR A 52 -15.563 20.147 -3.077 1.00 71.53 H new ATOM 0 HA THR A 52 -13.388 20.121 -1.155 1.00 21.52 H new ATOM 0 HB THR A 52 -15.708 19.703 -0.421 1.00 54.35 H new ATOM 0 HG1 THR A 52 -15.244 17.702 0.705 1.00 2.42 H new ATOM 0 HG21 THR A 52 -16.857 17.614 -1.056 1.00 33.22 H new ATOM 0 HG22 THR A 52 -16.572 18.662 -2.466 1.00 33.22 H new ATOM 0 HG23 THR A 52 -15.539 17.239 -2.192 1.00 33.22 H new ATOM 879 N LYS A 53 -13.684 17.968 -3.605 1.00 53.52 N ATOM 880 CA LYS A 53 -13.005 16.905 -4.336 1.00 30.15 C ATOM 881 C LYS A 53 -12.154 17.478 -5.465 1.00 32.34 C ATOM 882 O LYS A 53 -11.119 16.915 -5.821 1.00 43.22 O ATOM 883 CB LYS A 53 -14.025 15.916 -4.903 1.00 34.40 C ATOM 884 CG LYS A 53 -15.108 15.523 -3.913 1.00 10.24 C ATOM 885 CD LYS A 53 -14.515 14.965 -2.630 1.00 63.31 C ATOM 886 CE LYS A 53 -13.773 13.660 -2.881 1.00 14.43 C ATOM 887 NZ LYS A 53 -14.432 12.509 -2.204 1.00 0.15 N ATOM 0 H LYS A 53 -14.507 18.343 -4.076 1.00 53.52 H new ATOM 0 HA LYS A 53 -12.349 16.382 -3.640 1.00 30.15 H new ATOM 0 HB2 LYS A 53 -14.492 16.355 -5.785 1.00 34.40 H new ATOM 0 HB3 LYS A 53 -13.503 15.018 -5.233 1.00 34.40 H new ATOM 0 HG2 LYS A 53 -15.724 16.392 -3.682 1.00 10.24 H new ATOM 0 HG3 LYS A 53 -15.763 14.779 -4.366 1.00 10.24 H new ATOM 0 HD2 LYS A 53 -13.832 15.695 -2.196 1.00 63.31 H new ATOM 0 HD3 LYS A 53 -15.310 14.799 -1.903 1.00 63.31 H new ATOM 0 HE2 LYS A 53 -13.723 13.471 -3.953 1.00 14.43 H new ATOM 0 HE3 LYS A 53 -12.747 13.751 -2.526 1.00 14.43 H new ATOM 0 HZ1 LYS A 53 -13.897 11.639 -2.399 1.00 0.15 H new ATOM 0 HZ2 LYS A 53 -14.457 12.678 -1.178 1.00 0.15 H new ATOM 0 HZ3 LYS A 53 -15.403 12.406 -2.562 1.00 0.15 H new ATOM 901 N TYR A 54 -12.597 18.599 -6.022 1.00 3.20 N ATOM 902 CA TYR A 54 -11.876 19.247 -7.111 1.00 51.42 C ATOM 903 C TYR A 54 -11.596 20.711 -6.784 1.00 55.25 C ATOM 904 O TYR A 54 -11.530 21.556 -7.676 1.00 3.41 O ATOM 905 CB TYR A 54 -12.676 19.147 -8.411 1.00 14.31 C ATOM 906 CG TYR A 54 -13.392 17.826 -8.581 1.00 13.40 C ATOM 907 CD1 TYR A 54 -12.682 16.653 -8.805 1.00 55.13 C ATOM 908 CD2 TYR A 54 -14.778 17.752 -8.518 1.00 72.44 C ATOM 909 CE1 TYR A 54 -13.332 15.444 -8.962 1.00 52.00 C ATOM 910 CE2 TYR A 54 -15.436 16.547 -8.672 1.00 72.24 C ATOM 911 CZ TYR A 54 -14.709 15.396 -8.894 1.00 60.02 C ATOM 912 OH TYR A 54 -15.361 14.194 -9.050 1.00 2.14 O ATOM 0 H TYR A 54 -13.452 19.078 -5.738 1.00 3.20 H new ATOM 0 HA TYR A 54 -10.923 18.733 -7.238 1.00 51.42 H new ATOM 0 HB2 TYR A 54 -13.408 19.954 -8.440 1.00 14.31 H new ATOM 0 HB3 TYR A 54 -12.002 19.297 -9.255 1.00 14.31 H new ATOM 0 HD1 TYR A 54 -11.604 16.687 -8.857 1.00 55.13 H new ATOM 0 HD2 TYR A 54 -15.351 18.651 -8.346 1.00 72.44 H new ATOM 0 HE1 TYR A 54 -12.765 14.541 -9.137 1.00 52.00 H new ATOM 0 HE2 TYR A 54 -16.514 16.506 -8.619 1.00 72.24 H new ATOM 0 HH TYR A 54 -16.328 14.334 -8.973 1.00 2.14 H new ATOM 922 N GLY A 55 -11.433 21.003 -5.497 1.00 71.25 N ATOM 923 CA GLY A 55 -11.162 22.364 -5.074 1.00 0.10 C ATOM 924 C GLY A 55 -10.002 22.986 -5.827 1.00 34.51 C ATOM 925 O GLY A 55 -9.887 24.209 -5.902 1.00 63.14 O ATOM 0 H GLY A 55 -11.484 20.321 -4.740 1.00 71.25 H new ATOM 0 HA2 GLY A 55 -12.055 22.972 -5.222 1.00 0.10 H new ATOM 0 HA3 GLY A 55 -10.944 22.373 -4.006 1.00 0.10 H new ATOM 929 N ASP A 56 -9.141 22.142 -6.384 1.00 61.31 N ATOM 930 CA ASP A 56 -7.984 22.615 -7.135 1.00 4.14 C ATOM 931 C ASP A 56 -8.414 23.527 -8.280 1.00 32.45 C ATOM 932 O ASP A 56 -7.932 24.653 -8.405 1.00 52.14 O ATOM 933 CB ASP A 56 -7.185 21.431 -7.681 1.00 45.25 C ATOM 934 CG ASP A 56 -5.734 21.458 -7.240 1.00 54.23 C ATOM 935 OD1 ASP A 56 -4.988 22.345 -7.706 1.00 74.04 O ATOM 936 OD2 ASP A 56 -5.346 20.593 -6.428 1.00 44.12 O ATOM 0 H ASP A 56 -9.222 21.127 -6.330 1.00 61.31 H new ATOM 0 HA ASP A 56 -7.352 23.188 -6.457 1.00 4.14 H new ATOM 0 HB2 ASP A 56 -7.646 20.501 -7.348 1.00 45.25 H new ATOM 0 HB3 ASP A 56 -7.231 21.437 -8.770 1.00 45.25 H new ATOM 941 N LEU A 57 -9.323 23.032 -9.113 1.00 10.04 N ATOM 942 CA LEU A 57 -9.818 23.801 -10.249 1.00 14.42 C ATOM 943 C LEU A 57 -10.943 24.739 -9.822 1.00 52.35 C ATOM 944 O LEU A 57 -11.069 25.850 -10.338 1.00 44.13 O ATOM 945 CB LEU A 57 -10.313 22.861 -11.350 1.00 4.42 C ATOM 946 CG LEU A 57 -10.848 21.507 -10.885 1.00 72.44 C ATOM 947 CD1 LEU A 57 -11.958 21.027 -11.808 1.00 33.05 C ATOM 948 CD2 LEU A 57 -9.725 20.482 -10.822 1.00 42.13 C ATOM 0 H LEU A 57 -9.732 22.102 -9.023 1.00 10.04 H new ATOM 0 HA LEU A 57 -8.995 24.402 -10.636 1.00 14.42 H new ATOM 0 HB2 LEU A 57 -11.101 23.369 -11.907 1.00 4.42 H new ATOM 0 HB3 LEU A 57 -9.493 22.686 -12.046 1.00 4.42 H new ATOM 0 HG LEU A 57 -11.261 21.626 -9.883 1.00 72.44 H new ATOM 0 HD11 LEU A 57 -12.327 20.062 -11.462 1.00 33.05 H new ATOM 0 HD12 LEU A 57 -12.774 21.750 -11.803 1.00 33.05 H new ATOM 0 HD13 LEU A 57 -11.570 20.925 -12.821 1.00 33.05 H new ATOM 0 HD21 LEU A 57 -10.125 19.524 -10.489 1.00 42.13 H new ATOM 0 HD22 LEU A 57 -9.282 20.366 -11.811 1.00 42.13 H new ATOM 0 HD23 LEU A 57 -8.962 20.820 -10.121 1.00 42.13 H new ATOM 960 N VAL A 58 -11.758 24.285 -8.876 1.00 15.43 N ATOM 961 CA VAL A 58 -12.871 25.085 -8.377 1.00 50.01 C ATOM 962 C VAL A 58 -12.391 26.443 -7.878 1.00 53.41 C ATOM 963 O VAL A 58 -13.062 27.458 -8.068 1.00 12.13 O ATOM 964 CB VAL A 58 -13.613 24.364 -7.236 1.00 52.11 C ATOM 965 CG1 VAL A 58 -14.758 25.222 -6.718 1.00 23.43 C ATOM 966 CG2 VAL A 58 -14.121 23.009 -7.704 1.00 73.22 C ATOM 0 H VAL A 58 -11.669 23.368 -8.439 1.00 15.43 H new ATOM 0 HA VAL A 58 -13.557 25.230 -9.212 1.00 50.01 H new ATOM 0 HB VAL A 58 -12.913 24.201 -6.416 1.00 52.11 H new ATOM 0 HG11 VAL A 58 -15.271 24.697 -5.912 1.00 23.43 H new ATOM 0 HG12 VAL A 58 -14.364 26.166 -6.342 1.00 23.43 H new ATOM 0 HG13 VAL A 58 -15.461 25.419 -7.528 1.00 23.43 H new ATOM 0 HG21 VAL A 58 -14.643 22.513 -6.885 1.00 73.22 H new ATOM 0 HG22 VAL A 58 -14.806 23.146 -8.541 1.00 73.22 H new ATOM 0 HG23 VAL A 58 -13.279 22.395 -8.022 1.00 73.22 H new ATOM 976 N ASP A 59 -11.226 26.455 -7.240 1.00 52.20 N ATOM 977 CA ASP A 59 -10.655 27.690 -6.715 1.00 22.35 C ATOM 978 C ASP A 59 -9.977 28.489 -7.823 1.00 3.44 C ATOM 979 O ASP A 59 -9.375 29.533 -7.569 1.00 64.02 O ATOM 980 CB ASP A 59 -9.650 27.379 -5.604 1.00 43.42 C ATOM 981 CG ASP A 59 -10.323 27.113 -4.272 1.00 64.31 C ATOM 982 OD1 ASP A 59 -11.546 27.343 -4.168 1.00 62.23 O ATOM 983 OD2 ASP A 59 -9.626 26.673 -3.334 1.00 11.24 O ATOM 0 H ASP A 59 -10.659 25.624 -7.074 1.00 52.20 H new ATOM 0 HA ASP A 59 -11.466 28.291 -6.303 1.00 22.35 H new ATOM 0 HB2 ASP A 59 -9.057 26.510 -5.888 1.00 43.42 H new ATOM 0 HB3 ASP A 59 -8.959 28.216 -5.498 1.00 43.42 H new ATOM 988 N ASP A 60 -10.078 27.993 -9.050 1.00 62.54 N ATOM 989 CA ASP A 60 -9.474 28.661 -10.198 1.00 33.53 C ATOM 990 C ASP A 60 -10.541 29.085 -11.202 1.00 40.13 C ATOM 991 O ASP A 60 -10.287 29.908 -12.083 1.00 32.44 O ATOM 992 CB ASP A 60 -8.457 27.740 -10.874 1.00 1.13 C ATOM 993 CG ASP A 60 -7.235 28.490 -11.366 1.00 1.30 C ATOM 994 OD1 ASP A 60 -6.740 29.366 -10.627 1.00 4.40 O ATOM 995 OD2 ASP A 60 -6.774 28.202 -12.491 1.00 34.04 O ATOM 0 H ASP A 60 -10.573 27.130 -9.277 1.00 62.54 H new ATOM 0 HA ASP A 60 -8.962 29.554 -9.840 1.00 33.53 H new ATOM 0 HB2 ASP A 60 -8.147 26.967 -10.170 1.00 1.13 H new ATOM 0 HB3 ASP A 60 -8.932 27.234 -11.714 1.00 1.13 H new ATOM 1000 N PHE A 61 -11.735 28.518 -11.065 1.00 61.00 N ATOM 1001 CA PHE A 61 -12.840 28.836 -11.962 1.00 0.02 C ATOM 1002 C PHE A 61 -13.703 29.955 -11.386 1.00 20.00 C ATOM 1003 O PHE A 61 -13.989 30.942 -12.062 1.00 44.43 O ATOM 1004 CB PHE A 61 -13.696 27.593 -12.211 1.00 35.10 C ATOM 1005 CG PHE A 61 -14.896 27.855 -13.077 1.00 24.33 C ATOM 1006 CD1 PHE A 61 -16.098 28.255 -12.516 1.00 24.13 C ATOM 1007 CD2 PHE A 61 -14.821 27.700 -14.452 1.00 1.14 C ATOM 1008 CE1 PHE A 61 -17.203 28.497 -13.309 1.00 41.15 C ATOM 1009 CE2 PHE A 61 -15.923 27.941 -15.250 1.00 44.25 C ATOM 1010 CZ PHE A 61 -17.115 28.339 -14.679 1.00 34.03 C ATOM 0 H PHE A 61 -11.962 27.836 -10.341 1.00 61.00 H new ATOM 0 HA PHE A 61 -12.421 29.175 -12.909 1.00 0.02 H new ATOM 0 HB2 PHE A 61 -13.080 26.825 -12.680 1.00 35.10 H new ATOM 0 HB3 PHE A 61 -14.029 27.193 -11.253 1.00 35.10 H new ATOM 0 HD1 PHE A 61 -16.172 28.379 -11.446 1.00 24.13 H new ATOM 0 HD2 PHE A 61 -13.892 27.388 -14.905 1.00 1.14 H new ATOM 0 HE1 PHE A 61 -18.134 28.809 -12.859 1.00 41.15 H new ATOM 0 HE2 PHE A 61 -15.852 27.818 -16.321 1.00 44.25 H new ATOM 0 HZ PHE A 61 -17.977 28.527 -15.302 1.00 34.03 H new