USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=8 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+ -157:sc= 0 (180deg=-0.276) 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=-0.0025) USER MOD Single : A 27 ASN : amide:sc= -0.211 K(o=-0.21,f=-3.8!) USER MOD Single : A 28 THR OG1 : rot 175:sc= 0.147 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+ -162:sc= -0.154 (180deg=-0.635) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.298 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 -10.185 16.326 -18.567 1.00 5.14 N ATOM 248 CA GLU A 16 -9.245 17.424 -18.760 1.00 1.31 C ATOM 249 C GLU A 16 -9.185 18.313 -17.521 1.00 41.52 C ATOM 250 O GLU A 16 -8.163 18.376 -16.838 1.00 45.32 O ATOM 251 CB GLU A 16 -9.643 18.257 -19.980 1.00 55.11 C ATOM 252 CG GLU A 16 -8.563 18.331 -21.046 1.00 72.41 C ATOM 253 CD GLU A 16 -7.575 19.454 -20.799 1.00 21.33 C ATOM 254 OE1 GLU A 16 -7.155 19.630 -19.636 1.00 64.52 O ATOM 255 OE2 GLU A 16 -7.222 20.157 -21.769 1.00 23.33 O ATOM 0 HA GLU A 16 -8.256 16.997 -18.928 1.00 1.31 H new ATOM 0 HB2 GLU A 16 -10.546 17.834 -20.419 1.00 55.11 H new ATOM 0 HB3 GLU A 16 -9.890 19.267 -19.654 1.00 55.11 H new ATOM 0 HG2 GLU A 16 -8.027 17.382 -21.082 1.00 72.41 H new ATOM 0 HG3 GLU A 16 -9.029 18.471 -22.021 1.00 72.41 H new ATOM 262 N ARG A 17 -10.288 18.999 -17.239 1.00 5.54 N ATOM 263 CA ARG A 17 -10.360 19.887 -16.084 1.00 35.41 C ATOM 264 C ARG A 17 -11.778 20.420 -15.897 1.00 2.11 C ATOM 265 O ARG A 17 -12.614 20.318 -16.795 1.00 64.44 O ATOM 266 CB ARG A 17 -9.383 21.052 -16.247 1.00 23.24 C ATOM 267 CG ARG A 17 -9.979 22.252 -16.964 1.00 32.21 C ATOM 268 CD ARG A 17 -10.494 21.876 -18.345 1.00 3.22 C ATOM 269 NE ARG A 17 -10.239 22.926 -19.328 1.00 32.21 N ATOM 270 CZ ARG A 17 -9.071 23.093 -19.938 1.00 54.34 C ATOM 271 NH1 ARG A 17 -8.056 22.284 -19.669 1.00 13.24 N ATOM 272 NH2 ARG A 17 -8.917 24.072 -20.821 1.00 74.24 N ATOM 0 H ARG A 17 -11.143 18.957 -17.794 1.00 5.54 H new ATOM 0 HA ARG A 17 -10.085 19.314 -15.199 1.00 35.41 H new ATOM 0 HB2 ARG A 17 -9.035 21.364 -15.262 1.00 23.24 H new ATOM 0 HB3 ARG A 17 -8.509 20.707 -16.799 1.00 23.24 H new ATOM 0 HG2 ARG A 17 -10.795 22.664 -16.370 1.00 32.21 H new ATOM 0 HG3 ARG A 17 -9.225 23.034 -17.056 1.00 32.21 H new ATOM 0 HD2 ARG A 17 -10.018 20.951 -18.670 1.00 3.22 H new ATOM 0 HD3 ARG A 17 -11.565 21.681 -18.292 1.00 3.22 H new ATOM 0 HE ARG A 17 -10.999 23.566 -19.558 1.00 32.21 H new ATOM 0 HH11 ARG A 17 -8.170 21.530 -18.992 1.00 13.24 H new ATOM 0 HH12 ARG A 17 -7.161 22.415 -20.139 1.00 13.24 H new ATOM 0 HH21 ARG A 17 -9.696 24.696 -21.031 1.00 74.24 H new ATOM 0 HH22 ARG A 17 -8.020 24.200 -21.289 1.00 74.24 H new ATOM 286 N ILE A 18 -12.040 20.989 -14.725 1.00 75.21 N ATOM 287 CA ILE A 18 -13.356 21.538 -14.421 1.00 42.51 C ATOM 288 C ILE A 18 -13.606 22.827 -15.198 1.00 31.32 C ATOM 289 O ILE A 18 -12.986 23.856 -14.931 1.00 23.03 O ATOM 290 CB ILE A 18 -13.514 21.821 -12.915 1.00 45.14 C ATOM 291 CG1 ILE A 18 -13.171 20.572 -12.101 1.00 71.21 C ATOM 292 CG2 ILE A 18 -14.929 22.288 -12.610 1.00 21.24 C ATOM 293 CD1 ILE A 18 -14.313 19.585 -12.000 1.00 21.04 C ATOM 0 H ILE A 18 -11.359 21.082 -13.971 1.00 75.21 H new ATOM 0 HA ILE A 18 -14.088 20.788 -14.720 1.00 42.51 H new ATOM 0 HB ILE A 18 -12.822 22.615 -12.634 1.00 45.14 H new ATOM 0 HG12 ILE A 18 -12.312 20.077 -12.555 1.00 71.21 H new ATOM 0 HG13 ILE A 18 -12.872 20.873 -11.097 1.00 71.21 H new ATOM 0 HG21 ILE A 18 -15.025 22.484 -11.542 1.00 21.24 H new ATOM 0 HG22 ILE A 18 -15.139 23.201 -13.167 1.00 21.24 H new ATOM 0 HG23 ILE A 18 -15.639 21.514 -12.902 1.00 21.24 H new ATOM 0 HD11 ILE A 18 -13.999 18.724 -11.409 1.00 21.04 H new ATOM 0 HD12 ILE A 18 -15.166 20.064 -11.519 1.00 21.04 H new ATOM 0 HD13 ILE A 18 -14.598 19.255 -12.999 1.00 21.04 H new ATOM 305 N VAL A 19 -14.521 22.763 -16.160 1.00 30.10 N ATOM 306 CA VAL A 19 -14.856 23.925 -16.974 1.00 74.02 C ATOM 307 C VAL A 19 -15.380 25.068 -16.112 1.00 32.34 C ATOM 308 O VAL A 19 -14.853 26.180 -16.150 1.00 31.44 O ATOM 309 CB VAL A 19 -15.911 23.577 -18.041 1.00 70.05 C ATOM 310 CG1 VAL A 19 -16.066 24.721 -19.032 1.00 63.43 C ATOM 311 CG2 VAL A 19 -15.539 22.287 -18.757 1.00 43.31 C ATOM 0 H VAL A 19 -15.043 21.919 -16.395 1.00 30.10 H new ATOM 0 HA VAL A 19 -13.937 24.239 -17.470 1.00 74.02 H new ATOM 0 HB VAL A 19 -16.869 23.426 -17.544 1.00 70.05 H new ATOM 0 HG11 VAL A 19 -16.815 24.457 -19.778 1.00 63.43 H new ATOM 0 HG12 VAL A 19 -16.382 25.620 -18.503 1.00 63.43 H new ATOM 0 HG13 VAL A 19 -15.112 24.906 -19.526 1.00 63.43 H new ATOM 0 HG21 VAL A 19 -16.295 22.056 -19.507 1.00 43.31 H new ATOM 0 HG22 VAL A 19 -14.571 22.407 -19.243 1.00 43.31 H new ATOM 0 HG23 VAL A 19 -15.484 21.473 -18.035 1.00 43.31 H new ATOM 321 N ARG A 20 -16.420 24.786 -15.334 1.00 15.00 N ATOM 322 CA ARG A 20 -17.017 25.791 -14.462 1.00 25.33 C ATOM 323 C ARG A 20 -17.880 25.135 -13.388 1.00 52.11 C ATOM 324 O ARG A 20 -17.906 23.911 -13.259 1.00 14.04 O ATOM 325 CB ARG A 20 -17.858 26.772 -15.279 1.00 51.24 C ATOM 326 CG ARG A 20 -18.971 26.107 -16.072 1.00 72.41 C ATOM 327 CD ARG A 20 -18.616 25.996 -17.546 1.00 64.25 C ATOM 328 NE ARG A 20 -19.746 26.330 -18.409 1.00 30.42 N ATOM 329 CZ ARG A 20 -19.616 26.734 -19.667 1.00 50.33 C ATOM 330 NH1 ARG A 20 -18.411 26.854 -20.207 1.00 52.24 N ATOM 331 NH2 ARG A 20 -20.693 27.019 -20.388 1.00 42.44 N ATOM 0 H ARG A 20 -16.867 23.870 -15.290 1.00 15.00 H new ATOM 0 HA ARG A 20 -16.210 26.336 -13.972 1.00 25.33 H new ATOM 0 HB2 ARG A 20 -18.294 27.511 -14.607 1.00 51.24 H new ATOM 0 HB3 ARG A 20 -17.206 27.311 -15.966 1.00 51.24 H new ATOM 0 HG2 ARG A 20 -19.164 25.113 -15.667 1.00 72.41 H new ATOM 0 HG3 ARG A 20 -19.891 26.681 -15.961 1.00 72.41 H new ATOM 0 HD2 ARG A 20 -17.781 26.661 -17.769 1.00 64.25 H new ATOM 0 HD3 ARG A 20 -18.282 24.981 -17.763 1.00 64.25 H new ATOM 0 HE ARG A 20 -20.687 26.248 -18.024 1.00 30.42 H new ATOM 0 HH11 ARG A 20 -17.581 26.636 -19.656 1.00 52.24 H new ATOM 0 HH12 ARG A 20 -18.314 27.165 -21.174 1.00 52.24 H new ATOM 0 HH21 ARG A 20 -21.622 26.928 -19.976 1.00 42.44 H new ATOM 0 HH22 ARG A 20 -20.592 27.329 -21.354 1.00 42.44 H new ATOM 345 N LYS A 21 -18.586 25.958 -12.620 1.00 4.14 N ATOM 346 CA LYS A 21 -19.451 25.460 -11.557 1.00 54.03 C ATOM 347 C LYS A 21 -20.590 26.436 -11.281 1.00 54.22 C ATOM 348 O LYS A 21 -20.488 27.626 -11.579 1.00 51.41 O ATOM 349 CB LYS A 21 -18.643 25.228 -10.279 1.00 2.42 C ATOM 350 CG LYS A 21 -18.194 26.512 -9.602 1.00 42.01 C ATOM 351 CD LYS A 21 -17.737 26.260 -8.175 1.00 64.32 C ATOM 352 CE LYS A 21 -18.211 27.358 -7.236 1.00 30.45 C ATOM 353 NZ LYS A 21 -17.866 28.713 -7.747 1.00 22.11 N ATOM 0 H LYS A 21 -18.576 26.974 -12.714 1.00 4.14 H new ATOM 0 HA LYS A 21 -19.879 24.513 -11.885 1.00 54.03 H new ATOM 0 HB2 LYS A 21 -19.245 24.649 -9.579 1.00 2.42 H new ATOM 0 HB3 LYS A 21 -17.766 24.627 -10.518 1.00 2.42 H new ATOM 0 HG2 LYS A 21 -17.380 26.959 -10.172 1.00 42.01 H new ATOM 0 HG3 LYS A 21 -19.014 27.230 -9.601 1.00 42.01 H new ATOM 0 HD2 LYS A 21 -18.119 25.298 -7.834 1.00 64.32 H new ATOM 0 HD3 LYS A 21 -16.649 26.199 -8.146 1.00 64.32 H new ATOM 0 HE2 LYS A 21 -19.291 27.283 -7.106 1.00 30.45 H new ATOM 0 HE3 LYS A 21 -17.761 27.215 -6.254 1.00 30.45 H new ATOM 0 HZ1 LYS A 21 -17.838 29.386 -6.955 1.00 22.11 H new ATOM 0 HZ2 LYS A 21 -16.935 28.683 -8.209 1.00 22.11 H new ATOM 0 HZ3 LYS A 21 -18.584 29.018 -8.435 1.00 22.11 H new ATOM 367 N LYS A 22 -21.675 25.926 -10.709 1.00 34.33 N ATOM 368 CA LYS A 22 -22.833 26.752 -10.389 1.00 53.21 C ATOM 369 C LYS A 22 -23.840 25.976 -9.546 1.00 61.21 C ATOM 370 O LYS A 22 -24.001 24.766 -9.713 1.00 1.43 O ATOM 371 CB LYS A 22 -23.502 27.248 -11.673 1.00 71.54 C ATOM 372 CG LYS A 22 -24.347 26.192 -12.365 1.00 71.13 C ATOM 373 CD LYS A 22 -25.829 26.410 -12.113 1.00 14.54 C ATOM 374 CE LYS A 22 -26.556 26.827 -13.382 1.00 62.14 C ATOM 375 NZ LYS A 22 -27.990 27.136 -13.125 1.00 45.51 N ATOM 0 H LYS A 22 -21.777 24.943 -10.457 1.00 34.33 H new ATOM 0 HA LYS A 22 -22.487 27.609 -9.812 1.00 53.21 H new ATOM 0 HB2 LYS A 22 -24.130 28.107 -11.437 1.00 71.54 H new ATOM 0 HB3 LYS A 22 -22.733 27.595 -12.363 1.00 71.54 H new ATOM 0 HG2 LYS A 22 -24.152 26.214 -13.437 1.00 71.13 H new ATOM 0 HG3 LYS A 22 -24.058 25.203 -12.009 1.00 71.13 H new ATOM 0 HD2 LYS A 22 -26.271 25.493 -11.724 1.00 14.54 H new ATOM 0 HD3 LYS A 22 -25.960 27.176 -11.349 1.00 14.54 H new ATOM 0 HE2 LYS A 22 -26.067 27.702 -13.809 1.00 62.14 H new ATOM 0 HE3 LYS A 22 -26.483 26.029 -14.121 1.00 62.14 H new ATOM 0 HZ1 LYS A 22 -28.450 27.416 -14.015 1.00 45.51 H new ATOM 0 HZ2 LYS A 22 -28.463 26.293 -12.741 1.00 45.51 H new ATOM 0 HZ3 LYS A 22 -28.060 27.915 -12.439 1.00 45.51 H new ATOM 389 N ILE A 23 -24.515 26.679 -8.643 1.00 20.52 N ATOM 390 CA ILE A 23 -25.507 26.055 -7.776 1.00 74.24 C ATOM 391 C ILE A 23 -26.916 26.522 -8.128 1.00 44.50 C ATOM 392 O ILE A 23 -27.110 27.643 -8.599 1.00 42.05 O ATOM 393 CB ILE A 23 -25.232 26.362 -6.293 1.00 11.24 C ATOM 394 CG1 ILE A 23 -25.796 27.735 -5.920 1.00 40.05 C ATOM 395 CG2 ILE A 23 -23.739 26.302 -6.007 1.00 61.15 C ATOM 396 CD1 ILE A 23 -27.190 27.677 -5.337 1.00 55.51 C ATOM 0 H ILE A 23 -24.393 27.680 -8.493 1.00 20.52 H new ATOM 0 HA ILE A 23 -25.433 24.979 -7.935 1.00 74.24 H new ATOM 0 HB ILE A 23 -25.730 25.608 -5.684 1.00 11.24 H new ATOM 0 HG12 ILE A 23 -25.129 28.209 -5.200 1.00 40.05 H new ATOM 0 HG13 ILE A 23 -25.808 28.367 -6.808 1.00 40.05 H new ATOM 0 HG21 ILE A 23 -23.561 26.521 -4.954 1.00 61.15 H new ATOM 0 HG22 ILE A 23 -23.364 25.305 -6.238 1.00 61.15 H new ATOM 0 HG23 ILE A 23 -23.221 27.037 -6.623 1.00 61.15 H new ATOM 0 HD11 ILE A 23 -27.526 28.686 -5.096 1.00 55.51 H new ATOM 0 HD12 ILE A 23 -27.870 27.232 -6.063 1.00 55.51 H new ATOM 0 HD13 ILE A 23 -27.180 27.072 -4.431 1.00 55.51 H new ATOM 408 N VAL A 24 -27.897 25.657 -7.894 1.00 24.52 N ATOM 409 CA VAL A 24 -29.288 25.981 -8.183 1.00 13.43 C ATOM 410 C VAL A 24 -30.205 25.522 -7.055 1.00 14.43 C ATOM 411 O VAL A 24 -30.220 24.346 -6.691 1.00 64.24 O ATOM 412 CB VAL A 24 -29.753 25.336 -9.502 1.00 41.40 C ATOM 413 CG1 VAL A 24 -30.698 26.266 -10.247 1.00 53.22 C ATOM 414 CG2 VAL A 24 -28.556 24.974 -10.368 1.00 21.01 C ATOM 0 H VAL A 24 -27.754 24.725 -7.505 1.00 24.52 H new ATOM 0 HA VAL A 24 -29.347 27.065 -8.277 1.00 13.43 H new ATOM 0 HB VAL A 24 -30.294 24.419 -9.267 1.00 41.40 H new ATOM 0 HG11 VAL A 24 -31.016 25.793 -11.176 1.00 53.22 H new ATOM 0 HG12 VAL A 24 -31.571 26.471 -9.627 1.00 53.22 H new ATOM 0 HG13 VAL A 24 -30.185 27.201 -10.472 1.00 53.22 H new ATOM 0 HG21 VAL A 24 -28.903 24.519 -11.296 1.00 21.01 H new ATOM 0 HG22 VAL A 24 -27.986 25.875 -10.596 1.00 21.01 H new ATOM 0 HG23 VAL A 24 -27.920 24.268 -9.833 1.00 21.01 H new ATOM 424 N HIS A 25 -30.971 26.459 -6.504 1.00 33.22 N ATOM 425 CA HIS A 25 -31.893 26.150 -5.417 1.00 15.33 C ATOM 426 C HIS A 25 -31.159 25.498 -4.249 1.00 45.44 C ATOM 427 O HIS A 25 -31.754 24.768 -3.458 1.00 42.30 O ATOM 428 CB HIS A 25 -33.008 25.228 -5.912 1.00 13.35 C ATOM 429 CG HIS A 25 -34.333 25.490 -5.264 1.00 33.50 C ATOM 430 ND1 HIS A 25 -34.769 24.816 -4.142 1.00 63.24 N ATOM 431 CD2 HIS A 25 -35.320 26.359 -5.586 1.00 21.52 C ATOM 432 CE1 HIS A 25 -35.967 25.258 -3.803 1.00 65.23 C ATOM 433 NE2 HIS A 25 -36.324 26.195 -4.663 1.00 64.20 N ATOM 0 H HIS A 25 -30.971 27.437 -6.792 1.00 33.22 H new ATOM 0 HA HIS A 25 -32.332 27.085 -5.070 1.00 15.33 H new ATOM 0 HB2 HIS A 25 -33.111 25.343 -6.991 1.00 13.35 H new ATOM 0 HB3 HIS A 25 -32.721 24.193 -5.728 1.00 13.35 H new ATOM 0 HD2 HIS A 25 -35.318 27.052 -6.414 1.00 21.52 H new ATOM 0 HE1 HIS A 25 -36.554 24.912 -2.965 1.00 65.23 H new ATOM 0 HE2 HIS A 25 -37.203 26.713 -4.645 1.00 64.20 H new ATOM 441 N GLY A 26 -29.860 25.767 -4.149 1.00 71.13 N ATOM 442 CA GLY A 26 -29.065 25.198 -3.077 1.00 34.14 C ATOM 443 C GLY A 26 -28.372 23.914 -3.487 1.00 45.32 C ATOM 444 O GLY A 26 -27.838 23.193 -2.646 1.00 21.13 O ATOM 0 H GLY A 26 -29.345 26.369 -4.792 1.00 71.13 H new ATOM 0 HA2 GLY A 26 -28.318 25.925 -2.758 1.00 34.14 H new ATOM 0 HA3 GLY A 26 -29.706 25.002 -2.218 1.00 34.14 H new ATOM 448 N ASN A 27 -28.380 23.628 -4.785 1.00 72.30 N ATOM 449 CA ASN A 27 -27.749 22.421 -5.305 1.00 64.44 C ATOM 450 C ASN A 27 -26.535 22.768 -6.162 1.00 61.22 C ATOM 451 O ASN A 27 -26.672 23.233 -7.294 1.00 41.31 O ATOM 452 CB ASN A 27 -28.752 21.609 -6.128 1.00 22.15 C ATOM 453 CG ASN A 27 -29.986 21.237 -5.329 1.00 74.44 C ATOM 454 OD1 ASN A 27 -30.071 21.509 -4.132 1.00 5.41 O ATOM 455 ND2 ASN A 27 -30.952 20.610 -5.991 1.00 62.44 N ATOM 0 H ASN A 27 -28.816 24.216 -5.495 1.00 72.30 H new ATOM 0 HA ASN A 27 -27.415 21.822 -4.458 1.00 64.44 H new ATOM 0 HB2 ASN A 27 -29.050 22.185 -7.005 1.00 22.15 H new ATOM 0 HB3 ASN A 27 -28.270 20.701 -6.491 1.00 22.15 H new ATOM 0 HD21 ASN A 27 -31.806 20.334 -5.507 1.00 62.44 H new ATOM 0 HD22 ASN A 27 -30.839 20.404 -6.984 1.00 62.44 H new ATOM 462 N THR A 28 -25.345 22.538 -5.615 1.00 34.43 N ATOM 463 CA THR A 28 -24.107 22.826 -6.327 1.00 73.04 C ATOM 464 C THR A 28 -23.911 21.869 -7.498 1.00 2.04 C ATOM 465 O THR A 28 -24.278 20.697 -7.422 1.00 32.34 O ATOM 466 CB THR A 28 -22.886 22.733 -5.393 1.00 14.43 C ATOM 467 OG1 THR A 28 -23.230 23.217 -4.089 1.00 45.03 O ATOM 468 CG2 THR A 28 -21.719 23.537 -5.946 1.00 71.31 C ATOM 0 H THR A 28 -25.213 22.153 -4.680 1.00 34.43 H new ATOM 0 HA THR A 28 -24.189 23.845 -6.704 1.00 73.04 H new ATOM 0 HB THR A 28 -22.586 21.687 -5.325 1.00 14.43 H new ATOM 0 HG1 THR A 28 -22.473 23.084 -3.481 1.00 45.03 H new ATOM 0 HG21 THR A 28 -20.868 23.456 -5.269 1.00 71.31 H new ATOM 0 HG22 THR A 28 -21.441 23.149 -6.926 1.00 71.31 H new ATOM 0 HG23 THR A 28 -22.010 24.583 -6.040 1.00 71.31 H new ATOM 476 N SER A 29 -23.328 22.376 -8.579 1.00 54.24 N ATOM 477 CA SER A 29 -23.086 21.566 -9.768 1.00 2.54 C ATOM 478 C SER A 29 -21.763 21.949 -10.425 1.00 21.34 C ATOM 479 O SER A 29 -21.514 23.121 -10.708 1.00 64.44 O ATOM 480 CB SER A 29 -24.232 21.734 -10.767 1.00 62.53 C ATOM 481 OG SER A 29 -25.483 21.472 -10.156 1.00 55.24 O ATOM 0 H SER A 29 -23.014 23.343 -8.657 1.00 54.24 H new ATOM 0 HA SER A 29 -23.031 20.521 -9.462 1.00 2.54 H new ATOM 0 HB2 SER A 29 -24.224 22.748 -11.167 1.00 62.53 H new ATOM 0 HB3 SER A 29 -24.086 21.058 -11.609 1.00 62.53 H new ATOM 0 HG SER A 29 -26.199 21.588 -10.815 1.00 55.24 H new ATOM 487 N TYR A 30 -20.919 20.951 -10.663 1.00 44.54 N ATOM 488 CA TYR A 30 -19.620 21.182 -11.285 1.00 23.14 C ATOM 489 C TYR A 30 -19.617 20.707 -12.734 1.00 54.25 C ATOM 490 O TYR A 30 -19.815 19.524 -13.013 1.00 75.23 O ATOM 491 CB TYR A 30 -18.521 20.464 -10.499 1.00 62.14 C ATOM 492 CG TYR A 30 -18.023 21.244 -9.303 1.00 73.52 C ATOM 493 CD1 TYR A 30 -18.909 21.730 -8.350 1.00 10.35 C ATOM 494 CD2 TYR A 30 -16.668 21.494 -9.127 1.00 52.30 C ATOM 495 CE1 TYR A 30 -18.459 22.444 -7.255 1.00 73.33 C ATOM 496 CE2 TYR A 30 -16.209 22.205 -8.035 1.00 55.42 C ATOM 497 CZ TYR A 30 -17.109 22.678 -7.102 1.00 43.23 C ATOM 498 OH TYR A 30 -16.656 23.388 -6.014 1.00 42.20 O ATOM 0 H TYR A 30 -21.111 19.975 -10.435 1.00 44.54 H new ATOM 0 HA TYR A 30 -19.426 22.254 -11.273 1.00 23.14 H new ATOM 0 HB2 TYR A 30 -18.899 19.499 -10.161 1.00 62.14 H new ATOM 0 HB3 TYR A 30 -17.682 20.262 -11.165 1.00 62.14 H new ATOM 0 HD1 TYR A 30 -19.967 21.547 -8.466 1.00 10.35 H new ATOM 0 HD2 TYR A 30 -15.961 21.126 -9.856 1.00 52.30 H new ATOM 0 HE1 TYR A 30 -19.161 22.816 -6.524 1.00 73.33 H new ATOM 0 HE2 TYR A 30 -15.152 22.390 -7.912 1.00 55.42 H new ATOM 0 HH TYR A 30 -15.680 23.463 -6.056 1.00 42.20 H new ATOM 508 N LEU A 31 -19.391 21.638 -13.654 1.00 52.45 N ATOM 509 CA LEU A 31 -19.362 21.317 -15.077 1.00 43.12 C ATOM 510 C LEU A 31 -17.941 21.002 -15.535 1.00 33.52 C ATOM 511 O LEU A 31 -17.075 21.876 -15.552 1.00 25.45 O ATOM 512 CB LEU A 31 -19.927 22.480 -15.895 1.00 4.24 C ATOM 513 CG LEU A 31 -20.132 22.215 -17.386 1.00 74.43 C ATOM 514 CD1 LEU A 31 -20.980 20.969 -17.595 1.00 13.52 C ATOM 515 CD2 LEU A 31 -20.775 23.419 -18.059 1.00 35.24 C ATOM 0 H LEU A 31 -19.225 22.621 -13.440 1.00 52.45 H new ATOM 0 HA LEU A 31 -19.981 20.434 -15.237 1.00 43.12 H new ATOM 0 HB2 LEU A 31 -20.885 22.770 -15.463 1.00 4.24 H new ATOM 0 HB3 LEU A 31 -19.257 23.333 -15.787 1.00 4.24 H new ATOM 0 HG LEU A 31 -19.157 22.047 -17.843 1.00 74.43 H new ATOM 0 HD11 LEU A 31 -21.115 20.796 -18.663 1.00 13.52 H new ATOM 0 HD12 LEU A 31 -20.480 20.109 -17.149 1.00 13.52 H new ATOM 0 HD13 LEU A 31 -21.953 21.108 -17.124 1.00 13.52 H new ATOM 0 HD21 LEU A 31 -20.913 23.212 -19.120 1.00 35.24 H new ATOM 0 HD22 LEU A 31 -21.743 23.619 -17.599 1.00 35.24 H new ATOM 0 HD23 LEU A 31 -20.130 24.290 -17.940 1.00 35.24 H new ATOM 527 N VAL A 32 -17.710 19.747 -15.908 1.00 32.22 N ATOM 528 CA VAL A 32 -16.396 19.316 -16.369 1.00 41.13 C ATOM 529 C VAL A 32 -16.469 18.746 -17.781 1.00 61.23 C ATOM 530 O VAL A 32 -17.390 18.000 -18.115 1.00 23.31 O ATOM 531 CB VAL A 32 -15.791 18.256 -15.430 1.00 2.00 C ATOM 532 CG1 VAL A 32 -16.545 16.941 -15.552 1.00 72.13 C ATOM 533 CG2 VAL A 32 -14.312 18.062 -15.729 1.00 60.30 C ATOM 0 H VAL A 32 -18.416 19.011 -15.900 1.00 32.22 H new ATOM 0 HA VAL A 32 -15.756 20.198 -16.369 1.00 41.13 H new ATOM 0 HB VAL A 32 -15.888 18.608 -14.403 1.00 2.00 H new ATOM 0 HG11 VAL A 32 -16.103 16.204 -14.881 1.00 72.13 H new ATOM 0 HG12 VAL A 32 -17.590 17.095 -15.284 1.00 72.13 H new ATOM 0 HG13 VAL A 32 -16.483 16.580 -16.579 1.00 72.13 H new ATOM 0 HG21 VAL A 32 -13.900 17.310 -15.056 1.00 60.30 H new ATOM 0 HG22 VAL A 32 -14.190 17.732 -16.761 1.00 60.30 H new ATOM 0 HG23 VAL A 32 -13.785 19.005 -15.585 1.00 60.30 H new ATOM 543 N LYS A 33 -15.492 19.101 -18.608 1.00 43.43 N ATOM 544 CA LYS A 33 -15.442 18.624 -19.985 1.00 54.42 C ATOM 545 C LYS A 33 -14.896 17.202 -20.049 1.00 25.20 C ATOM 546 O LYS A 33 -14.709 16.552 -19.020 1.00 51.11 O ATOM 547 CB LYS A 33 -14.576 19.554 -20.838 1.00 21.10 C ATOM 548 CG LYS A 33 -13.162 19.722 -20.310 1.00 22.33 C ATOM 549 CD LYS A 33 -12.397 20.779 -21.088 1.00 55.32 C ATOM 550 CE LYS A 33 -12.914 22.177 -20.784 1.00 53.25 C ATOM 551 NZ LYS A 33 -12.237 23.211 -21.615 1.00 12.52 N ATOM 0 H LYS A 33 -14.723 19.718 -18.348 1.00 43.43 H new ATOM 0 HA LYS A 33 -16.458 18.622 -20.379 1.00 54.42 H new ATOM 0 HB2 LYS A 33 -14.531 19.164 -21.855 1.00 21.10 H new ATOM 0 HB3 LYS A 33 -15.053 20.532 -20.893 1.00 21.10 H new ATOM 0 HG2 LYS A 33 -13.197 19.999 -19.256 1.00 22.33 H new ATOM 0 HG3 LYS A 33 -12.634 18.770 -20.372 1.00 22.33 H new ATOM 0 HD2 LYS A 33 -11.337 20.720 -20.839 1.00 55.32 H new ATOM 0 HD3 LYS A 33 -12.485 20.581 -22.156 1.00 55.32 H new ATOM 0 HE2 LYS A 33 -13.989 22.214 -20.963 1.00 53.25 H new ATOM 0 HE3 LYS A 33 -12.759 22.400 -19.728 1.00 53.25 H new ATOM 0 HZ1 LYS A 33 -12.378 24.148 -21.186 1.00 12.52 H new ATOM 0 HZ2 LYS A 33 -11.219 23.003 -21.667 1.00 12.52 H new ATOM 0 HZ3 LYS A 33 -12.641 23.205 -22.573 1.00 12.52 H new ATOM 565 N TRP A 34 -14.640 16.725 -21.262 1.00 4.42 N ATOM 566 CA TRP A 34 -14.112 15.380 -21.459 1.00 33.24 C ATOM 567 C TRP A 34 -12.796 15.418 -22.226 1.00 64.13 C ATOM 568 O TRP A 34 -12.770 15.238 -23.444 1.00 44.10 O ATOM 569 CB TRP A 34 -15.129 14.516 -22.207 1.00 43.13 C ATOM 570 CG TRP A 34 -16.405 14.308 -21.449 1.00 42.52 C ATOM 571 CD1 TRP A 34 -16.574 14.373 -20.096 1.00 3.55 C ATOM 572 CD2 TRP A 34 -17.689 14.000 -22.001 1.00 53.44 C ATOM 573 NE1 TRP A 34 -17.886 14.124 -19.773 1.00 41.30 N ATOM 574 CE2 TRP A 34 -18.591 13.893 -20.924 1.00 40.45 C ATOM 575 CE3 TRP A 34 -18.166 13.807 -23.301 1.00 20.34 C ATOM 576 CZ2 TRP A 34 -19.939 13.600 -21.109 1.00 54.24 C ATOM 577 CZ3 TRP A 34 -19.505 13.515 -23.482 1.00 45.45 C ATOM 578 CH2 TRP A 34 -20.379 13.415 -22.392 1.00 41.21 C ATOM 0 H TRP A 34 -14.790 17.250 -22.124 1.00 4.42 H new ATOM 0 HA TRP A 34 -13.925 14.942 -20.478 1.00 33.24 H new ATOM 0 HB2 TRP A 34 -15.356 14.983 -23.165 1.00 43.13 H new ATOM 0 HB3 TRP A 34 -14.681 13.546 -22.423 1.00 43.13 H new ATOM 0 HD1 TRP A 34 -15.791 14.589 -19.384 1.00 3.55 H new ATOM 0 HE1 TRP A 34 -18.272 14.113 -18.829 1.00 41.30 H new ATOM 0 HE3 TRP A 34 -17.501 13.885 -24.148 1.00 20.34 H new ATOM 0 HZ2 TRP A 34 -20.614 13.521 -20.270 1.00 54.24 H new ATOM 0 HZ3 TRP A 34 -19.884 13.361 -24.482 1.00 45.45 H new ATOM 0 HH2 TRP A 34 -21.420 13.188 -22.567 1.00 41.21 H new ATOM 754 N GLU A 45 -21.844 17.651 -12.926 1.00 42.43 N ATOM 755 CA GLU A 45 -21.802 16.699 -11.823 1.00 34.01 C ATOM 756 C GLU A 45 -21.814 17.422 -10.479 1.00 44.22 C ATOM 757 O GLU A 45 -20.966 18.275 -10.212 1.00 70.23 O ATOM 758 CB GLU A 45 -20.557 15.816 -11.929 1.00 35.32 C ATOM 759 CG GLU A 45 -20.647 14.766 -13.024 1.00 10.31 C ATOM 760 CD GLU A 45 -20.931 13.379 -12.481 1.00 3.21 C ATOM 761 OE1 GLU A 45 -20.022 12.786 -11.863 1.00 13.12 O ATOM 762 OE2 GLU A 45 -22.062 12.887 -12.674 1.00 53.13 O ATOM 0 HA GLU A 45 -22.690 16.071 -11.885 1.00 34.01 H new ATOM 0 HB2 GLU A 45 -19.688 16.448 -12.114 1.00 35.32 H new ATOM 0 HB3 GLU A 45 -20.392 15.319 -10.973 1.00 35.32 H new ATOM 0 HG2 GLU A 45 -21.433 15.045 -13.726 1.00 10.31 H new ATOM 0 HG3 GLU A 45 -19.712 14.749 -13.583 1.00 10.31 H new ATOM 769 N THR A 46 -22.781 17.076 -9.636 1.00 11.15 N ATOM 770 CA THR A 46 -22.905 17.692 -8.321 1.00 10.24 C ATOM 771 C THR A 46 -21.543 17.844 -7.654 1.00 4.01 C ATOM 772 O THR A 46 -20.622 17.072 -7.921 1.00 10.51 O ATOM 773 CB THR A 46 -23.826 16.870 -7.399 1.00 61.14 C ATOM 774 OG1 THR A 46 -23.923 15.524 -7.879 1.00 12.11 O ATOM 775 CG2 THR A 46 -25.213 17.490 -7.328 1.00 72.21 C ATOM 0 H THR A 46 -23.490 16.372 -9.840 1.00 11.15 H new ATOM 0 HA THR A 46 -23.344 18.678 -8.475 1.00 10.24 H new ATOM 0 HB THR A 46 -23.395 16.868 -6.398 1.00 61.14 H new ATOM 0 HG1 THR A 46 -24.509 15.007 -7.287 1.00 12.11 H new ATOM 0 HG21 THR A 46 -25.845 16.892 -6.671 1.00 72.21 H new ATOM 0 HG22 THR A 46 -25.139 18.504 -6.936 1.00 72.21 H new ATOM 0 HG23 THR A 46 -25.650 17.518 -8.326 1.00 72.21 H new ATOM 783 N GLU A 47 -21.422 18.843 -6.785 1.00 70.10 N ATOM 784 CA GLU A 47 -20.170 19.095 -6.080 1.00 74.35 C ATOM 785 C GLU A 47 -19.780 17.896 -5.220 1.00 0.51 C ATOM 786 O GLU A 47 -18.620 17.748 -4.834 1.00 35.43 O ATOM 787 CB GLU A 47 -20.294 20.345 -5.207 1.00 45.12 C ATOM 788 CG GLU A 47 -19.228 20.441 -4.128 1.00 13.10 C ATOM 789 CD GLU A 47 -19.326 21.724 -3.325 1.00 25.42 C ATOM 790 OE1 GLU A 47 -20.433 22.296 -3.252 1.00 2.14 O ATOM 791 OE2 GLU A 47 -18.293 22.154 -2.769 1.00 14.40 O ATOM 0 H GLU A 47 -22.175 19.491 -6.552 1.00 70.10 H new ATOM 0 HA GLU A 47 -19.389 19.256 -6.823 1.00 74.35 H new ATOM 0 HB2 GLU A 47 -20.237 21.229 -5.842 1.00 45.12 H new ATOM 0 HB3 GLU A 47 -21.277 20.354 -4.737 1.00 45.12 H new ATOM 0 HG2 GLU A 47 -19.319 19.588 -3.456 1.00 13.10 H new ATOM 0 HG3 GLU A 47 -18.242 20.380 -4.589 1.00 13.10 H new ATOM 798 N ASP A 48 -20.756 17.046 -4.923 1.00 71.33 N ATOM 799 CA ASP A 48 -20.516 15.860 -4.109 1.00 2.00 C ATOM 800 C ASP A 48 -20.301 14.632 -4.988 1.00 23.23 C ATOM 801 O ASP A 48 -20.057 13.533 -4.488 1.00 2.53 O ATOM 802 CB ASP A 48 -21.689 15.622 -3.157 1.00 52.42 C ATOM 803 CG ASP A 48 -21.357 15.992 -1.725 1.00 21.11 C ATOM 804 OD1 ASP A 48 -20.966 17.154 -1.488 1.00 33.22 O ATOM 805 OD2 ASP A 48 -21.487 15.119 -0.841 1.00 63.32 O ATOM 0 H ASP A 48 -21.721 17.156 -5.234 1.00 71.33 H new ATOM 0 HA ASP A 48 -19.612 16.029 -3.524 1.00 2.00 H new ATOM 0 HB2 ASP A 48 -22.547 16.205 -3.490 1.00 52.42 H new ATOM 0 HB3 ASP A 48 -21.981 14.573 -3.200 1.00 52.42 H new ATOM 810 N ASP A 49 -20.394 14.825 -6.299 1.00 3.13 N ATOM 811 CA ASP A 49 -20.209 13.733 -7.248 1.00 14.24 C ATOM 812 C ASP A 49 -19.090 14.053 -8.233 1.00 64.20 C ATOM 813 O ASP A 49 -18.701 13.209 -9.041 1.00 23.43 O ATOM 814 CB ASP A 49 -21.510 13.462 -8.005 1.00 52.30 C ATOM 815 CG ASP A 49 -21.689 11.995 -8.343 1.00 2.13 C ATOM 816 OD1 ASP A 49 -20.733 11.219 -8.137 1.00 21.24 O ATOM 817 OD2 ASP A 49 -22.784 11.623 -8.814 1.00 12.41 O ATOM 0 H ASP A 49 -20.596 15.728 -6.729 1.00 3.13 H new ATOM 0 HA ASP A 49 -19.931 12.840 -6.688 1.00 14.24 H new ATOM 0 HB2 ASP A 49 -22.354 13.799 -7.403 1.00 52.30 H new ATOM 0 HB3 ASP A 49 -21.521 14.047 -8.924 1.00 52.30 H new ATOM 822 N ILE A 50 -18.577 15.276 -8.161 1.00 43.42 N ATOM 823 CA ILE A 50 -17.502 15.707 -9.047 1.00 30.11 C ATOM 824 C ILE A 50 -16.144 15.583 -8.364 1.00 71.12 C ATOM 825 O ILE A 50 -15.140 15.276 -9.007 1.00 53.35 O ATOM 826 CB ILE A 50 -17.701 17.163 -9.508 1.00 34.13 C ATOM 827 CG1 ILE A 50 -16.647 17.540 -10.550 1.00 64.20 C ATOM 828 CG2 ILE A 50 -17.639 18.108 -8.317 1.00 52.33 C ATOM 829 CD1 ILE A 50 -17.196 17.641 -11.956 1.00 3.32 C ATOM 0 H ILE A 50 -18.888 15.986 -7.498 1.00 43.42 H new ATOM 0 HA ILE A 50 -17.530 15.052 -9.918 1.00 30.11 H new ATOM 0 HB ILE A 50 -18.686 17.252 -9.967 1.00 34.13 H new ATOM 0 HG12 ILE A 50 -16.200 18.495 -10.274 1.00 64.20 H new ATOM 0 HG13 ILE A 50 -15.849 16.798 -10.533 1.00 64.20 H new ATOM 0 HG21 ILE A 50 -17.781 19.133 -8.658 1.00 52.33 H new ATOM 0 HG22 ILE A 50 -18.424 17.850 -7.606 1.00 52.33 H new ATOM 0 HG23 ILE A 50 -16.667 18.019 -7.832 1.00 52.33 H new ATOM 0 HD11 ILE A 50 -16.393 17.912 -12.642 1.00 3.32 H new ATOM 0 HD12 ILE A 50 -17.617 16.680 -12.252 1.00 3.32 H new ATOM 0 HD13 ILE A 50 -17.974 18.404 -11.989 1.00 3.32 H new ATOM 841 N ARG A 51 -16.121 15.822 -7.057 1.00 32.40 N ATOM 842 CA ARG A 51 -14.887 15.736 -6.286 1.00 43.13 C ATOM 843 C ARG A 51 -14.554 14.285 -5.952 1.00 63.12 C ATOM 844 O ARG A 51 -13.420 13.962 -5.595 1.00 11.40 O ATOM 845 CB ARG A 51 -15.007 16.552 -4.998 1.00 40.51 C ATOM 846 CG ARG A 51 -15.360 15.717 -3.778 1.00 43.13 C ATOM 847 CD ARG A 51 -16.802 15.239 -3.829 1.00 33.31 C ATOM 848 NE ARG A 51 -17.429 15.249 -2.510 1.00 22.33 N ATOM 849 CZ ARG A 51 -17.695 16.359 -1.831 1.00 3.12 C ATOM 850 NH1 ARG A 51 -17.390 17.543 -2.344 1.00 75.04 N ATOM 851 NH2 ARG A 51 -18.267 16.287 -0.636 1.00 24.54 N ATOM 0 H ARG A 51 -16.943 16.077 -6.510 1.00 32.40 H new ATOM 0 HA ARG A 51 -14.080 16.145 -6.894 1.00 43.13 H new ATOM 0 HB2 ARG A 51 -14.064 17.067 -4.815 1.00 40.51 H new ATOM 0 HB3 ARG A 51 -15.768 17.320 -5.134 1.00 40.51 H new ATOM 0 HG2 ARG A 51 -14.692 14.857 -3.718 1.00 43.13 H new ATOM 0 HG3 ARG A 51 -15.202 16.306 -2.875 1.00 43.13 H new ATOM 0 HD2 ARG A 51 -17.371 15.876 -4.506 1.00 33.31 H new ATOM 0 HD3 ARG A 51 -16.835 14.229 -4.238 1.00 33.31 H new ATOM 0 HE ARG A 51 -17.676 14.354 -2.087 1.00 22.33 H new ATOM 0 HH11 ARG A 51 -16.950 17.603 -3.262 1.00 75.04 H new ATOM 0 HH12 ARG A 51 -17.595 18.394 -1.820 1.00 75.04 H new ATOM 0 HH21 ARG A 51 -18.503 15.378 -0.238 1.00 24.54 H new ATOM 0 HH22 ARG A 51 -18.471 17.140 -0.116 1.00 24.54 H new ATOM 865 N THR A 52 -15.550 13.412 -6.070 1.00 43.22 N ATOM 866 CA THR A 52 -15.364 11.996 -5.779 1.00 42.35 C ATOM 867 C THR A 52 -14.886 11.240 -7.014 1.00 34.43 C ATOM 868 O THR A 52 -14.157 10.253 -6.907 1.00 14.22 O ATOM 869 CB THR A 52 -16.666 11.352 -5.268 1.00 51.01 C ATOM 870 OG1 THR A 52 -16.432 9.983 -4.920 1.00 63.12 O ATOM 871 CG2 THR A 52 -17.760 11.432 -6.322 1.00 41.54 C ATOM 0 H THR A 52 -16.494 13.661 -6.365 1.00 43.22 H new ATOM 0 HA THR A 52 -14.605 11.930 -4.999 1.00 42.35 H new ATOM 0 HB THR A 52 -16.993 11.900 -4.385 1.00 51.01 H new ATOM 0 HG1 THR A 52 -17.265 9.581 -4.595 1.00 63.12 H new ATOM 0 HG21 THR A 52 -18.670 10.971 -5.938 1.00 41.54 H new ATOM 0 HG22 THR A 52 -17.957 12.477 -6.563 1.00 41.54 H new ATOM 0 HG23 THR A 52 -17.438 10.906 -7.221 1.00 41.54 H new ATOM 879 N LYS A 53 -15.301 11.708 -8.186 1.00 71.30 N ATOM 880 CA LYS A 53 -14.915 11.077 -9.442 1.00 65.24 C ATOM 881 C LYS A 53 -13.814 11.874 -10.136 1.00 13.04 C ATOM 882 O LYS A 53 -12.947 11.306 -10.800 1.00 74.21 O ATOM 883 CB LYS A 53 -16.127 10.950 -10.367 1.00 71.24 C ATOM 884 CG LYS A 53 -17.371 10.427 -9.671 1.00 14.13 C ATOM 885 CD LYS A 53 -17.106 9.103 -8.975 1.00 31.34 C ATOM 886 CE LYS A 53 -18.386 8.501 -8.415 1.00 20.01 C ATOM 887 NZ LYS A 53 -18.879 7.371 -9.250 1.00 71.11 N ATOM 0 H LYS A 53 -15.905 12.523 -8.292 1.00 71.30 H new ATOM 0 HA LYS A 53 -14.532 10.082 -9.216 1.00 65.24 H new ATOM 0 HB2 LYS A 53 -16.346 11.926 -10.800 1.00 71.24 H new ATOM 0 HB3 LYS A 53 -15.875 10.284 -11.192 1.00 71.24 H new ATOM 0 HG2 LYS A 53 -17.716 11.160 -8.942 1.00 14.13 H new ATOM 0 HG3 LYS A 53 -18.171 10.302 -10.400 1.00 14.13 H new ATOM 0 HD2 LYS A 53 -16.652 8.405 -9.679 1.00 31.34 H new ATOM 0 HD3 LYS A 53 -16.389 9.252 -8.167 1.00 31.34 H new ATOM 0 HE2 LYS A 53 -18.208 8.151 -7.398 1.00 20.01 H new ATOM 0 HE3 LYS A 53 -19.155 9.272 -8.357 1.00 20.01 H new ATOM 0 HZ1 LYS A 53 -19.752 6.988 -8.835 1.00 71.11 H new ATOM 0 HZ2 LYS A 53 -19.073 7.710 -10.214 1.00 71.11 H new ATOM 0 HZ3 LYS A 53 -18.156 6.624 -9.285 1.00 71.11 H new ATOM 901 N TYR A 54 -13.855 13.192 -9.975 1.00 63.03 N ATOM 902 CA TYR A 54 -12.861 14.067 -10.587 1.00 15.13 C ATOM 903 C TYR A 54 -12.196 14.953 -9.538 1.00 32.23 C ATOM 904 O TYR A 54 -11.793 16.079 -9.825 1.00 21.02 O ATOM 905 CB TYR A 54 -13.511 14.935 -11.666 1.00 11.24 C ATOM 906 CG TYR A 54 -14.517 14.193 -12.516 1.00 20.30 C ATOM 907 CD1 TYR A 54 -14.112 13.195 -13.394 1.00 52.11 C ATOM 908 CD2 TYR A 54 -15.873 14.488 -12.440 1.00 44.33 C ATOM 909 CE1 TYR A 54 -15.028 12.515 -14.173 1.00 63.14 C ATOM 910 CE2 TYR A 54 -16.795 13.812 -13.215 1.00 14.13 C ATOM 911 CZ TYR A 54 -16.368 12.827 -14.080 1.00 70.30 C ATOM 912 OH TYR A 54 -17.283 12.150 -14.854 1.00 13.44 O ATOM 0 H TYR A 54 -14.565 13.678 -9.427 1.00 63.03 H new ATOM 0 HA TYR A 54 -12.096 13.441 -11.046 1.00 15.13 H new ATOM 0 HB2 TYR A 54 -14.005 15.782 -11.190 1.00 11.24 H new ATOM 0 HB3 TYR A 54 -12.732 15.341 -12.311 1.00 11.24 H new ATOM 0 HD1 TYR A 54 -13.064 12.947 -13.469 1.00 52.11 H new ATOM 0 HD2 TYR A 54 -16.212 15.259 -11.764 1.00 44.33 H new ATOM 0 HE1 TYR A 54 -14.696 11.743 -14.851 1.00 63.14 H new ATOM 0 HE2 TYR A 54 -17.845 14.054 -13.144 1.00 14.13 H new ATOM 0 HH TYR A 54 -18.183 12.489 -14.668 1.00 13.44 H new ATOM 922 N GLY A 55 -12.085 14.434 -8.319 1.00 22.44 N ATOM 923 CA GLY A 55 -11.468 15.189 -7.244 1.00 43.01 C ATOM 924 C GLY A 55 -10.098 15.718 -7.620 1.00 23.23 C ATOM 925 O GLY A 55 -9.605 16.670 -7.015 1.00 13.40 O ATOM 0 H GLY A 55 -12.411 13.504 -8.057 1.00 22.44 H new ATOM 0 HA2 GLY A 55 -12.114 16.024 -6.973 1.00 43.01 H new ATOM 0 HA3 GLY A 55 -11.380 14.554 -6.362 1.00 43.01 H new ATOM 929 N ASP A 56 -9.480 15.098 -8.619 1.00 42.01 N ATOM 930 CA ASP A 56 -8.157 15.512 -9.074 1.00 75.53 C ATOM 931 C ASP A 56 -8.184 16.947 -9.589 1.00 13.41 C ATOM 932 O ASP A 56 -7.402 17.791 -9.149 1.00 23.31 O ATOM 933 CB ASP A 56 -7.656 14.572 -10.172 1.00 41.44 C ATOM 934 CG ASP A 56 -6.201 14.189 -9.987 1.00 1.35 C ATOM 935 OD1 ASP A 56 -5.478 14.928 -9.285 1.00 73.33 O ATOM 936 OD2 ASP A 56 -5.784 13.152 -10.543 1.00 74.50 O ATOM 0 H ASP A 56 -9.873 14.307 -9.129 1.00 42.01 H new ATOM 0 HA ASP A 56 -7.475 15.463 -8.225 1.00 75.53 H new ATOM 0 HB2 ASP A 56 -8.268 13.670 -10.181 1.00 41.44 H new ATOM 0 HB3 ASP A 56 -7.782 15.052 -11.142 1.00 41.44 H new ATOM 941 N LEU A 57 -9.089 17.219 -10.524 1.00 25.55 N ATOM 942 CA LEU A 57 -9.217 18.553 -11.100 1.00 31.44 C ATOM 943 C LEU A 57 -10.069 19.451 -10.209 1.00 34.44 C ATOM 944 O LEU A 57 -9.868 20.664 -10.158 1.00 53.15 O ATOM 945 CB LEU A 57 -9.833 18.469 -12.497 1.00 72.12 C ATOM 946 CG LEU A 57 -10.798 17.307 -12.737 1.00 14.43 C ATOM 947 CD1 LEU A 57 -11.909 17.724 -13.688 1.00 15.21 C ATOM 948 CD2 LEU A 57 -10.053 16.098 -13.282 1.00 2.11 C ATOM 0 H LEU A 57 -9.745 16.533 -10.899 1.00 25.55 H new ATOM 0 HA LEU A 57 -8.220 18.987 -11.175 1.00 31.44 H new ATOM 0 HB2 LEU A 57 -10.362 19.401 -12.696 1.00 72.12 H new ATOM 0 HB3 LEU A 57 -9.025 18.400 -13.225 1.00 72.12 H new ATOM 0 HG LEU A 57 -11.248 17.031 -11.783 1.00 14.43 H new ATOM 0 HD11 LEU A 57 -12.586 16.885 -13.847 1.00 15.21 H new ATOM 0 HD12 LEU A 57 -12.462 18.559 -13.258 1.00 15.21 H new ATOM 0 HD13 LEU A 57 -11.477 18.027 -14.642 1.00 15.21 H new ATOM 0 HD21 LEU A 57 -10.756 15.281 -13.447 1.00 2.11 H new ATOM 0 HD22 LEU A 57 -9.574 16.360 -14.225 1.00 2.11 H new ATOM 0 HD23 LEU A 57 -9.294 15.785 -12.565 1.00 2.11 H new ATOM 960 N VAL A 58 -11.021 18.846 -9.505 1.00 30.43 N ATOM 961 CA VAL A 58 -11.902 19.590 -8.613 1.00 31.34 C ATOM 962 C VAL A 58 -11.101 20.423 -7.618 1.00 71.32 C ATOM 963 O VAL A 58 -11.434 21.577 -7.350 1.00 0.22 O ATOM 964 CB VAL A 58 -12.841 18.647 -7.837 1.00 12.12 C ATOM 965 CG1 VAL A 58 -13.654 19.426 -6.814 1.00 51.20 C ATOM 966 CG2 VAL A 58 -13.753 17.897 -8.796 1.00 34.05 C ATOM 0 H VAL A 58 -11.202 17.843 -9.535 1.00 30.43 H new ATOM 0 HA VAL A 58 -12.500 20.253 -9.239 1.00 31.34 H new ATOM 0 HB VAL A 58 -12.234 17.916 -7.302 1.00 12.12 H new ATOM 0 HG11 VAL A 58 -14.311 18.743 -6.276 1.00 51.20 H new ATOM 0 HG12 VAL A 58 -12.981 19.913 -6.109 1.00 51.20 H new ATOM 0 HG13 VAL A 58 -14.253 20.180 -7.324 1.00 51.20 H new ATOM 0 HG21 VAL A 58 -14.410 17.235 -8.231 1.00 34.05 H new ATOM 0 HG22 VAL A 58 -14.354 18.611 -9.359 1.00 34.05 H new ATOM 0 HG23 VAL A 58 -13.149 17.307 -9.486 1.00 34.05 H new ATOM 976 N ASP A 59 -10.044 19.830 -7.075 1.00 64.10 N ATOM 977 CA ASP A 59 -9.193 20.518 -6.111 1.00 21.33 C ATOM 978 C ASP A 59 -8.215 21.451 -6.817 1.00 40.15 C ATOM 979 O ASP A 59 -7.376 22.086 -6.179 1.00 0.54 O ATOM 980 CB ASP A 59 -8.426 19.504 -5.261 1.00 23.41 C ATOM 981 CG ASP A 59 -9.303 18.842 -4.216 1.00 70.15 C ATOM 982 OD1 ASP A 59 -9.965 17.837 -4.549 1.00 21.33 O ATOM 983 OD2 ASP A 59 -9.329 19.330 -3.067 1.00 25.11 O ATOM 0 H ASP A 59 -9.756 18.875 -7.286 1.00 64.10 H new ATOM 0 HA ASP A 59 -9.832 21.116 -5.461 1.00 21.33 H new ATOM 0 HB2 ASP A 59 -7.999 18.739 -5.910 1.00 23.41 H new ATOM 0 HB3 ASP A 59 -7.593 20.004 -4.768 1.00 23.41 H new ATOM 988 N ASP A 60 -8.328 21.528 -8.139 1.00 34.12 N ATOM 989 CA ASP A 60 -7.454 22.384 -8.933 1.00 33.42 C ATOM 990 C ASP A 60 -8.224 23.575 -9.494 1.00 71.14 C ATOM 991 O ASP A 60 -7.631 24.573 -9.905 1.00 31.13 O ATOM 992 CB ASP A 60 -6.823 21.585 -10.074 1.00 63.20 C ATOM 993 CG ASP A 60 -5.554 22.228 -10.598 1.00 41.20 C ATOM 994 OD1 ASP A 60 -4.606 22.403 -9.804 1.00 14.31 O ATOM 995 OD2 ASP A 60 -5.509 22.557 -11.802 1.00 43.31 O ATOM 0 H ASP A 60 -9.016 21.008 -8.683 1.00 34.12 H new ATOM 0 HA ASP A 60 -6.664 22.759 -8.282 1.00 33.42 H new ATOM 0 HB2 ASP A 60 -6.599 20.576 -9.727 1.00 63.20 H new ATOM 0 HB3 ASP A 60 -7.542 21.490 -10.888 1.00 63.20 H new ATOM 1000 N PHE A 61 -9.548 23.463 -9.511 1.00 31.15 N ATOM 1001 CA PHE A 61 -10.399 24.530 -10.024 1.00 34.12 C ATOM 1002 C PHE A 61 -11.027 25.322 -8.881 1.00 10.32 C ATOM 1003 O PHE A 61 -10.747 26.508 -8.707 1.00 63.30 O ATOM 1004 CB PHE A 61 -11.496 23.950 -10.920 1.00 1.03 C ATOM 1005 CG PHE A 61 -12.524 24.961 -11.340 1.00 1.31 C ATOM 1006 CD1 PHE A 61 -12.290 25.799 -12.419 1.00 35.14 C ATOM 1007 CD2 PHE A 61 -13.723 25.075 -10.656 1.00 34.43 C ATOM 1008 CE1 PHE A 61 -13.234 26.730 -12.808 1.00 55.42 C ATOM 1009 CE2 PHE A 61 -14.671 26.004 -11.041 1.00 33.21 C ATOM 1010 CZ PHE A 61 -14.426 26.834 -12.118 1.00 30.54 C ATOM 0 H PHE A 61 -10.055 22.644 -9.175 1.00 31.15 H new ATOM 0 HA PHE A 61 -9.778 25.205 -10.612 1.00 34.12 H new ATOM 0 HB2 PHE A 61 -11.037 23.519 -11.810 1.00 1.03 H new ATOM 0 HB3 PHE A 61 -11.993 23.136 -10.392 1.00 1.03 H new ATOM 0 HD1 PHE A 61 -11.359 25.723 -12.962 1.00 35.14 H new ATOM 0 HD2 PHE A 61 -13.919 24.430 -9.812 1.00 34.43 H new ATOM 0 HE1 PHE A 61 -13.040 27.376 -13.651 1.00 55.42 H new ATOM 0 HE2 PHE A 61 -15.603 26.081 -10.500 1.00 33.21 H new ATOM 0 HZ PHE A 61 -15.164 27.562 -12.420 1.00 30.54 H new