USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.029) USER MOD Single : A 19 GLN : amide:sc= -0.087 X(o=-0.087,f=0) USER MOD Single : A 21 SER OG : rot -68:sc= 0.0639 USER MOD Single : A 24 LYS NZ :NH3+ -139:sc= -0.065 (180deg=-1.39!) USER MOD Single : A 26 SER OG : rot -98:sc= -0.946 USER MOD Single : A 28 CYS SG : rot 180:sc= -2.13 USER MOD Single : A 30 ASN : amide:sc= -0.142 K(o=-0.14,f=-2.2!) USER MOD Single : A 31 GLN : amide:sc= -0.544 X(o=-0.54,f=-0.54) USER MOD Single : A 35 GLN : amide:sc= -0.623 X(o=-0.62,f=-1) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -4.46! C(o=-4.5!,f=-5!) USER MOD Single : A 42 THR OG1 : rot 17:sc= -0.0791 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -57:sc= 0.449 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.016 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -2.794 7.185 13.426 1.00 0.00 N ATOM 219 CA HIS A 17 -3.129 5.765 13.427 1.00 0.00 C ATOM 220 C HIS A 17 -4.604 5.555 13.754 1.00 0.00 C ATOM 221 O HIS A 17 -5.292 4.781 13.089 1.00 0.00 O ATOM 222 CB HIS A 17 -2.260 5.016 14.438 1.00 0.00 C ATOM 223 CG HIS A 17 -2.216 3.536 14.210 1.00 0.00 C ATOM 224 ND1 HIS A 17 -3.187 2.674 14.674 1.00 0.00 N ATOM 225 CD2 HIS A 17 -1.312 2.767 13.560 1.00 0.00 C ATOM 226 CE1 HIS A 17 -2.882 1.439 14.321 1.00 0.00 C ATOM 227 NE2 HIS A 17 -1.748 1.467 13.644 1.00 0.00 N ATOM 0 HA HIS A 17 -2.936 5.371 12.429 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.245 5.412 14.396 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.637 5.210 15.442 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.415 3.111 13.067 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -3.461 0.556 14.547 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.273 0.656 13.248 1.00 0.00 H new ATOM 236 N GLU A 18 -5.083 6.250 14.782 1.00 0.00 N ATOM 237 CA GLU A 18 -6.476 6.138 15.197 1.00 0.00 C ATOM 238 C GLU A 18 -7.390 5.947 13.989 1.00 0.00 C ATOM 239 O GLU A 18 -8.245 5.063 13.980 1.00 0.00 O ATOM 240 CB GLU A 18 -6.900 7.382 15.979 1.00 0.00 C ATOM 241 CG GLU A 18 -6.390 7.405 17.410 1.00 0.00 C ATOM 242 CD GLU A 18 -4.903 7.691 17.495 1.00 0.00 C ATOM 243 OE1 GLU A 18 -4.417 8.537 16.717 1.00 0.00 O ATOM 244 OE2 GLU A 18 -4.227 7.069 18.340 1.00 0.00 O ATOM 0 H GLU A 18 -4.527 6.896 15.342 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.567 5.264 15.842 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.538 8.269 15.459 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.988 7.441 15.989 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.935 8.162 17.974 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.599 6.445 17.882 1.00 0.00 H new ATOM 251 N GLN A 19 -7.201 6.784 12.974 1.00 0.00 N ATOM 252 CA GLN A 19 -8.008 6.708 11.762 1.00 0.00 C ATOM 253 C GLN A 19 -7.477 5.632 10.820 1.00 0.00 C ATOM 254 O GLN A 19 -8.244 4.839 10.272 1.00 0.00 O ATOM 255 CB GLN A 19 -8.026 8.062 11.050 1.00 0.00 C ATOM 256 CG GLN A 19 -8.846 9.118 11.774 1.00 0.00 C ATOM 257 CD GLN A 19 -8.474 10.529 11.363 1.00 0.00 C ATOM 258 OE1 GLN A 19 -7.845 11.265 12.123 1.00 0.00 O ATOM 259 NE2 GLN A 19 -8.862 10.915 10.153 1.00 0.00 N ATOM 0 H GLN A 19 -6.497 7.522 12.967 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.025 6.443 12.050 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.002 8.420 10.941 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.426 7.929 10.045 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.904 8.952 11.572 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.705 9.008 12.849 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.382 10.273 9.555 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.640 11.854 9.822 1.00 0.00 H new ATOM 268 N LEU A 20 -6.162 5.612 10.636 1.00 0.00 N ATOM 269 CA LEU A 20 -5.528 4.634 9.759 1.00 0.00 C ATOM 270 C LEU A 20 -6.072 3.233 10.022 1.00 0.00 C ATOM 271 O LEU A 20 -6.584 2.575 9.116 1.00 0.00 O ATOM 272 CB LEU A 20 -4.011 4.650 9.958 1.00 0.00 C ATOM 273 CG LEU A 20 -3.174 4.149 8.780 1.00 0.00 C ATOM 274 CD1 LEU A 20 -1.781 4.757 8.818 1.00 0.00 C ATOM 275 CD2 LEU A 20 -3.095 2.629 8.789 1.00 0.00 C ATOM 0 H LEU A 20 -5.514 6.261 11.082 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.756 4.905 8.728 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.705 5.671 10.187 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.773 4.043 10.831 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.660 4.462 7.856 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.200 4.389 7.972 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.856 5.843 8.761 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.286 4.476 9.748 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.496 2.291 7.944 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.634 2.294 9.718 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.099 2.212 8.712 1.00 0.00 H new ATOM 287 N SER A 21 -5.958 2.784 11.268 1.00 0.00 N ATOM 288 CA SER A 21 -6.437 1.461 11.650 1.00 0.00 C ATOM 289 C SER A 21 -7.797 1.174 11.022 1.00 0.00 C ATOM 290 O SER A 21 -7.982 0.157 10.353 1.00 0.00 O ATOM 291 CB SER A 21 -6.534 1.351 13.173 1.00 0.00 C ATOM 292 OG SER A 21 -7.317 2.401 13.713 1.00 0.00 O ATOM 0 H SER A 21 -5.538 3.317 12.030 1.00 0.00 H new ATOM 0 HA SER A 21 -5.723 0.723 11.283 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.972 0.390 13.444 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.534 1.379 13.607 1.00 0.00 H new ATOM 0 HG SER A 21 -6.847 3.253 13.597 1.00 0.00 H new ATOM 298 N ALA A 22 -8.747 2.076 11.243 1.00 0.00 N ATOM 299 CA ALA A 22 -10.090 1.922 10.698 1.00 0.00 C ATOM 300 C ALA A 22 -10.043 1.560 9.216 1.00 0.00 C ATOM 301 O ALA A 22 -10.560 0.522 8.803 1.00 0.00 O ATOM 302 CB ALA A 22 -10.895 3.196 10.907 1.00 0.00 C ATOM 0 H ALA A 22 -8.611 2.922 11.796 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.579 1.106 11.230 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.896 3.066 10.495 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.967 3.410 11.973 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.400 4.026 10.403 1.00 0.00 H new ATOM 308 N LEU A 23 -9.420 2.424 8.421 1.00 0.00 N ATOM 309 CA LEU A 23 -9.306 2.196 6.985 1.00 0.00 C ATOM 310 C LEU A 23 -8.866 0.765 6.694 1.00 0.00 C ATOM 311 O LEU A 23 -9.514 0.048 5.931 1.00 0.00 O ATOM 312 CB LEU A 23 -8.312 3.183 6.370 1.00 0.00 C ATOM 313 CG LEU A 23 -8.801 4.624 6.222 1.00 0.00 C ATOM 314 CD1 LEU A 23 -7.656 5.536 5.807 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.939 4.701 5.215 1.00 0.00 C ATOM 0 H LEU A 23 -8.987 3.288 8.747 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.288 2.352 6.538 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.410 3.188 6.982 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.027 2.814 5.385 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.175 4.961 7.189 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.023 6.558 5.706 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.873 5.504 6.564 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.251 5.200 4.852 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.274 5.734 5.123 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.592 4.344 4.245 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.768 4.080 5.554 1.00 0.00 H new ATOM 327 N LYS A 24 -7.761 0.356 7.308 1.00 0.00 N ATOM 328 CA LYS A 24 -7.235 -0.992 7.118 1.00 0.00 C ATOM 329 C LYS A 24 -8.325 -2.037 7.332 1.00 0.00 C ATOM 330 O LYS A 24 -8.606 -2.845 6.449 1.00 0.00 O ATOM 331 CB LYS A 24 -6.072 -1.247 8.080 1.00 0.00 C ATOM 332 CG LYS A 24 -4.775 -0.579 7.657 1.00 0.00 C ATOM 333 CD LYS A 24 -3.747 -0.599 8.776 1.00 0.00 C ATOM 334 CE LYS A 24 -3.036 -1.941 8.853 1.00 0.00 C ATOM 335 NZ LYS A 24 -3.812 -2.936 9.644 1.00 0.00 N ATOM 0 H LYS A 24 -7.212 0.938 7.941 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.875 -1.074 6.092 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.348 -0.891 9.072 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.908 -2.321 8.161 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.371 -1.088 6.782 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.974 0.452 7.363 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.016 0.193 8.614 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.238 -0.391 9.727 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.874 -2.325 7.846 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.053 -1.806 9.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.164 -3.482 10.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.505 -2.441 10.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.310 -3.581 8.998 1.00 0.00 H new ATOM 349 N GLY A 25 -8.937 -2.013 8.512 1.00 0.00 N ATOM 350 CA GLY A 25 -9.991 -2.963 8.821 1.00 0.00 C ATOM 351 C GLY A 25 -10.899 -3.226 7.636 1.00 0.00 C ATOM 352 O GLY A 25 -11.499 -4.296 7.531 1.00 0.00 O ATOM 0 H GLY A 25 -8.722 -1.353 9.260 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.545 -3.902 9.149 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.585 -2.585 9.653 1.00 0.00 H new ATOM 356 N SER A 26 -11.001 -2.249 6.741 1.00 0.00 N ATOM 357 CA SER A 26 -11.846 -2.378 5.560 1.00 0.00 C ATOM 358 C SER A 26 -11.110 -3.112 4.443 1.00 0.00 C ATOM 359 O SER A 26 -11.686 -3.951 3.751 1.00 0.00 O ATOM 360 CB SER A 26 -12.292 -0.999 5.072 1.00 0.00 C ATOM 361 OG SER A 26 -12.983 -0.296 6.091 1.00 0.00 O ATOM 0 H SER A 26 -10.508 -1.359 6.811 1.00 0.00 H new ATOM 0 HA SER A 26 -12.726 -2.960 5.835 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.423 -0.424 4.754 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.937 -1.109 4.200 1.00 0.00 H new ATOM 0 HG SER A 26 -13.949 -0.386 5.953 1.00 0.00 H new ATOM 367 N PHE A 27 -9.833 -2.788 4.272 1.00 0.00 N ATOM 368 CA PHE A 27 -9.016 -3.414 3.239 1.00 0.00 C ATOM 369 C PHE A 27 -8.803 -4.896 3.537 1.00 0.00 C ATOM 370 O PHE A 27 -9.221 -5.761 2.767 1.00 0.00 O ATOM 371 CB PHE A 27 -7.665 -2.705 3.127 1.00 0.00 C ATOM 372 CG PHE A 27 -6.954 -2.972 1.831 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.424 -4.223 1.560 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.815 -1.971 0.883 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.769 -4.472 0.368 1.00 0.00 C ATOM 376 CE2 PHE A 27 -6.161 -2.213 -0.310 1.00 0.00 C ATOM 377 CZ PHE A 27 -5.637 -3.465 -0.568 1.00 0.00 C ATOM 0 H PHE A 27 -9.341 -2.095 4.836 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.544 -3.325 2.290 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.817 -1.631 3.234 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.028 -3.021 3.953 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.524 -5.014 2.289 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -7.223 -0.990 1.079 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.361 -5.452 0.169 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -6.060 -1.424 -1.040 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.125 -3.656 -1.500 1.00 0.00 H new ATOM 387 N CYS A 28 -8.150 -5.179 4.659 1.00 0.00 N ATOM 388 CA CYS A 28 -7.879 -6.554 5.059 1.00 0.00 C ATOM 389 C CYS A 28 -9.040 -7.469 4.682 1.00 0.00 C ATOM 390 O CYS A 28 -8.840 -8.537 4.104 1.00 0.00 O ATOM 391 CB CYS A 28 -7.624 -6.629 6.565 1.00 0.00 C ATOM 392 SG CYS A 28 -8.967 -5.957 7.575 1.00 0.00 S ATOM 0 H CYS A 28 -7.799 -4.474 5.307 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.988 -6.891 4.530 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.460 -7.670 6.844 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.706 -6.089 6.795 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.660 -6.066 8.833 1.00 0.00 H new ATOM 398 N ARG A 29 -10.254 -7.042 5.014 1.00 0.00 N ATOM 399 CA ARG A 29 -11.448 -7.825 4.713 1.00 0.00 C ATOM 400 C ARG A 29 -11.773 -7.767 3.223 1.00 0.00 C ATOM 401 O ARG A 29 -11.738 -8.784 2.532 1.00 0.00 O ATOM 402 CB ARG A 29 -12.638 -7.312 5.527 1.00 0.00 C ATOM 403 CG ARG A 29 -12.600 -7.726 6.989 1.00 0.00 C ATOM 404 CD ARG A 29 -13.544 -6.881 7.831 1.00 0.00 C ATOM 405 NE ARG A 29 -14.902 -7.416 7.834 1.00 0.00 N ATOM 406 CZ ARG A 29 -15.310 -8.381 8.650 1.00 0.00 C ATOM 407 NH1 ARG A 29 -14.468 -8.915 9.524 1.00 0.00 N ATOM 408 NH2 ARG A 29 -16.563 -8.815 8.592 1.00 0.00 N ATOM 0 H ARG A 29 -10.437 -6.159 5.491 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.252 -8.862 4.984 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.666 -6.224 5.467 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.560 -7.680 5.078 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.873 -8.777 7.078 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.584 -7.628 7.370 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.172 -6.832 8.854 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.557 -5.861 7.447 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.575 -7.027 7.173 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.504 -8.585 9.571 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.784 -9.656 10.150 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.213 -8.407 7.920 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.876 -9.556 9.219 1.00 0.00 H new ATOM 422 N ASN A 30 -12.091 -6.572 2.737 1.00 0.00 N ATOM 423 CA ASN A 30 -12.424 -6.382 1.331 1.00 0.00 C ATOM 424 C ASN A 30 -11.275 -5.711 0.586 1.00 0.00 C ATOM 425 O ASN A 30 -10.831 -4.625 0.958 1.00 0.00 O ATOM 426 CB ASN A 30 -13.695 -5.543 1.194 1.00 0.00 C ATOM 427 CG ASN A 30 -14.453 -5.844 -0.084 1.00 0.00 C ATOM 428 OD1 ASN A 30 -14.234 -6.874 -0.721 1.00 0.00 O ATOM 429 ND2 ASN A 30 -15.349 -4.942 -0.467 1.00 0.00 N ATOM 0 H ASN A 30 -12.125 -5.720 3.297 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.596 -7.363 0.889 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.344 -5.729 2.050 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -13.433 -4.485 1.217 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.888 -5.089 -1.320 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -15.498 -4.102 0.092 1.00 0.00 H new ATOM 436 N GLN A 31 -10.799 -6.364 -0.470 1.00 0.00 N ATOM 437 CA GLN A 31 -9.702 -5.829 -1.268 1.00 0.00 C ATOM 438 C GLN A 31 -9.931 -4.356 -1.590 1.00 0.00 C ATOM 439 O GLN A 31 -9.114 -3.500 -1.249 1.00 0.00 O ATOM 440 CB GLN A 31 -9.547 -6.629 -2.562 1.00 0.00 C ATOM 441 CG GLN A 31 -8.774 -7.927 -2.387 1.00 0.00 C ATOM 442 CD GLN A 31 -9.557 -8.972 -1.617 1.00 0.00 C ATOM 443 OE1 GLN A 31 -9.269 -9.247 -0.452 1.00 0.00 O ATOM 444 NE2 GLN A 31 -10.553 -9.563 -2.266 1.00 0.00 N ATOM 0 H GLN A 31 -11.156 -7.264 -0.792 1.00 0.00 H new ATOM 0 HA GLN A 31 -8.785 -5.916 -0.684 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.536 -6.856 -2.960 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.040 -6.011 -3.303 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.511 -8.324 -3.367 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.839 -7.721 -1.866 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.757 -9.304 -3.231 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.114 -10.276 -1.799 1.00 0.00 H new ATOM 453 N PHE A 32 -11.047 -4.067 -2.251 1.00 0.00 N ATOM 454 CA PHE A 32 -11.383 -2.698 -2.623 1.00 0.00 C ATOM 455 C PHE A 32 -12.812 -2.358 -2.210 1.00 0.00 C ATOM 456 O PHE A 32 -13.716 -3.192 -2.264 1.00 0.00 O ATOM 457 CB PHE A 32 -11.214 -2.499 -4.130 1.00 0.00 C ATOM 458 CG PHE A 32 -11.953 -3.514 -4.955 1.00 0.00 C ATOM 459 CD1 PHE A 32 -11.565 -4.844 -4.951 1.00 0.00 C ATOM 460 CD2 PHE A 32 -13.035 -3.139 -5.734 1.00 0.00 C ATOM 461 CE1 PHE A 32 -12.241 -5.780 -5.709 1.00 0.00 C ATOM 462 CE2 PHE A 32 -13.717 -4.070 -6.494 1.00 0.00 C ATOM 463 CZ PHE A 32 -13.320 -5.393 -6.481 1.00 0.00 C ATOM 0 H PHE A 32 -11.734 -4.763 -2.540 1.00 0.00 H new ATOM 0 HA PHE A 32 -10.702 -2.028 -2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.562 -1.502 -4.398 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -10.153 -2.544 -4.378 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.724 -5.153 -4.348 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -13.350 -2.106 -5.748 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -11.927 -6.813 -5.698 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -14.559 -3.764 -7.097 1.00 0.00 H new ATOM 0 HZ PHE A 32 -13.852 -6.123 -7.073 1.00 0.00 H new ATOM 473 N PRO A 33 -13.022 -1.102 -1.787 1.00 0.00 N ATOM 474 CA PRO A 33 -14.339 -0.622 -1.357 1.00 0.00 C ATOM 475 C PRO A 33 -15.319 -0.499 -2.518 1.00 0.00 C ATOM 476 O PRO A 33 -14.931 -0.582 -3.682 1.00 0.00 O ATOM 477 CB PRO A 33 -14.037 0.757 -0.764 1.00 0.00 C ATOM 478 CG PRO A 33 -12.787 1.196 -1.445 1.00 0.00 C ATOM 479 CD PRO A 33 -11.991 -0.055 -1.698 1.00 0.00 C ATOM 0 HA PRO A 33 -14.814 -1.308 -0.656 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.854 1.455 -0.948 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.901 0.703 0.316 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.012 1.711 -2.379 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.228 1.895 -0.822 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.411 0.017 -2.618 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.286 -0.253 -0.891 1.00 0.00 H new ATOM 487 N GLY A 34 -16.593 -0.301 -2.193 1.00 0.00 N ATOM 488 CA GLY A 34 -17.610 -0.170 -3.221 1.00 0.00 C ATOM 489 C GLY A 34 -18.451 1.078 -3.048 1.00 0.00 C ATOM 490 O GLY A 34 -18.113 2.139 -3.574 1.00 0.00 O ATOM 0 H GLY A 34 -16.939 -0.229 -1.236 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -17.132 -0.149 -4.200 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.258 -1.047 -3.201 1.00 0.00 H new ATOM 494 N GLN A 35 -19.551 0.952 -2.313 1.00 0.00 N ATOM 495 CA GLN A 35 -20.444 2.081 -2.076 1.00 0.00 C ATOM 496 C GLN A 35 -20.721 2.251 -0.586 1.00 0.00 C ATOM 497 O GLN A 35 -20.685 3.364 -0.061 1.00 0.00 O ATOM 498 CB GLN A 35 -21.759 1.884 -2.832 1.00 0.00 C ATOM 499 CG GLN A 35 -21.614 1.992 -4.342 1.00 0.00 C ATOM 500 CD GLN A 35 -21.084 0.718 -4.969 1.00 0.00 C ATOM 501 OE1 GLN A 35 -20.030 0.718 -5.606 1.00 0.00 O ATOM 502 NE2 GLN A 35 -21.814 -0.376 -4.794 1.00 0.00 N ATOM 0 H GLN A 35 -19.845 0.081 -1.872 1.00 0.00 H new ATOM 0 HA GLN A 35 -19.954 2.984 -2.441 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.168 0.905 -2.584 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.480 2.627 -2.490 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -22.583 2.232 -4.780 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -20.943 2.817 -4.581 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -22.681 -0.330 -4.259 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -21.508 -1.263 -5.195 1.00 0.00 H new ATOM 511 N SER A 36 -20.998 1.141 0.090 1.00 0.00 N ATOM 512 CA SER A 36 -21.287 1.168 1.519 1.00 0.00 C ATOM 513 C SER A 36 -20.014 1.411 2.325 1.00 0.00 C ATOM 514 O SER A 36 -19.976 2.278 3.198 1.00 0.00 O ATOM 515 CB SER A 36 -21.937 -0.146 1.955 1.00 0.00 C ATOM 516 OG SER A 36 -23.276 -0.227 1.500 1.00 0.00 O ATOM 0 H SER A 36 -21.028 0.211 -0.329 1.00 0.00 H new ATOM 0 HA SER A 36 -21.980 1.988 1.709 1.00 0.00 H new ATOM 0 HB2 SER A 36 -21.365 -0.986 1.563 1.00 0.00 H new ATOM 0 HB3 SER A 36 -21.913 -0.224 3.042 1.00 0.00 H new ATOM 0 HG SER A 36 -23.669 -1.077 1.790 1.00 0.00 H new ATOM 522 N GLU A 37 -18.974 0.638 2.025 1.00 0.00 N ATOM 523 CA GLU A 37 -17.700 0.768 2.723 1.00 0.00 C ATOM 524 C GLU A 37 -17.283 2.232 2.824 1.00 0.00 C ATOM 525 O GLU A 37 -17.070 2.755 3.918 1.00 0.00 O ATOM 526 CB GLU A 37 -16.615 -0.035 2.002 1.00 0.00 C ATOM 527 CG GLU A 37 -16.546 -1.490 2.436 1.00 0.00 C ATOM 528 CD GLU A 37 -16.617 -1.653 3.941 1.00 0.00 C ATOM 529 OE1 GLU A 37 -15.709 -1.153 4.637 1.00 0.00 O ATOM 530 OE2 GLU A 37 -17.581 -2.283 4.424 1.00 0.00 O ATOM 0 H GLU A 37 -18.989 -0.084 1.304 1.00 0.00 H new ATOM 0 HA GLU A 37 -17.824 0.373 3.731 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -16.797 0.007 0.928 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -15.648 0.435 2.180 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -17.365 -2.042 1.975 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -15.619 -1.931 2.070 1.00 0.00 H new ATOM 537 N VAL A 38 -17.166 2.889 1.674 1.00 0.00 N ATOM 538 CA VAL A 38 -16.775 4.293 1.631 1.00 0.00 C ATOM 539 C VAL A 38 -17.669 5.141 2.529 1.00 0.00 C ATOM 540 O VAL A 38 -17.195 5.777 3.469 1.00 0.00 O ATOM 541 CB VAL A 38 -16.832 4.849 0.196 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.385 6.302 0.167 1.00 0.00 C ATOM 543 CG2 VAL A 38 -15.980 4.002 -0.738 1.00 0.00 C ATOM 0 H VAL A 38 -17.337 2.471 0.759 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.748 4.346 1.992 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.865 4.805 -0.150 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.432 6.677 -0.855 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -17.041 6.897 0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.361 6.375 0.533 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -16.032 4.409 -1.748 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -14.945 4.012 -0.396 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.352 2.977 -0.741 1.00 0.00 H new ATOM 553 N GLU A 39 -18.965 5.142 2.232 1.00 0.00 N ATOM 554 CA GLU A 39 -19.925 5.912 3.013 1.00 0.00 C ATOM 555 C GLU A 39 -19.609 5.825 4.504 1.00 0.00 C ATOM 556 O GLU A 39 -19.725 6.811 5.233 1.00 0.00 O ATOM 557 CB GLU A 39 -21.347 5.411 2.752 1.00 0.00 C ATOM 558 CG GLU A 39 -21.995 6.027 1.525 1.00 0.00 C ATOM 559 CD GLU A 39 -22.745 7.307 1.842 1.00 0.00 C ATOM 560 OE1 GLU A 39 -23.862 7.218 2.394 1.00 0.00 O ATOM 561 OE2 GLU A 39 -22.216 8.397 1.537 1.00 0.00 O ATOM 0 H GLU A 39 -19.373 4.619 1.457 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.852 6.955 2.704 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.325 4.327 2.635 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.964 5.625 3.624 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.228 6.235 0.779 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -22.683 5.307 1.082 1.00 0.00 H new ATOM 568 N HIS A 40 -19.208 4.639 4.949 1.00 0.00 N ATOM 569 CA HIS A 40 -18.875 4.422 6.353 1.00 0.00 C ATOM 570 C HIS A 40 -17.558 5.106 6.710 1.00 0.00 C ATOM 571 O HIS A 40 -17.526 6.023 7.534 1.00 0.00 O ATOM 572 CB HIS A 40 -18.782 2.926 6.652 1.00 0.00 C ATOM 573 CG HIS A 40 -18.309 2.621 8.040 1.00 0.00 C ATOM 574 ND1 HIS A 40 -18.960 3.064 9.172 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.243 1.909 8.476 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.314 2.641 10.243 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.269 1.936 9.849 1.00 0.00 N ATOM 0 H HIS A 40 -19.106 3.814 4.359 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.668 4.858 6.961 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -19.762 2.472 6.503 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.104 2.462 5.936 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -16.509 1.412 7.859 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.593 2.838 11.268 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -16.592 1.485 10.464 1.00 0.00 H new ATOM 586 N LEU A 41 -16.475 4.657 6.087 1.00 0.00 N ATOM 587 CA LEU A 41 -15.155 5.225 6.340 1.00 0.00 C ATOM 588 C LEU A 41 -15.210 6.749 6.340 1.00 0.00 C ATOM 589 O LEU A 41 -14.741 7.399 7.275 1.00 0.00 O ATOM 590 CB LEU A 41 -14.158 4.739 5.286 1.00 0.00 C ATOM 591 CG LEU A 41 -13.831 3.245 5.311 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.372 2.776 3.940 1.00 0.00 C ATOM 593 CD2 LEU A 41 -12.768 2.950 6.360 1.00 0.00 C ATOM 0 H LEU A 41 -16.484 3.901 5.402 1.00 0.00 H new ATOM 0 HA LEU A 41 -14.825 4.891 7.324 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.551 4.988 4.300 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.229 5.296 5.409 1.00 0.00 H new ATOM 0 HG LEU A 41 -14.737 2.699 5.575 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.144 1.711 3.977 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.163 2.952 3.211 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.479 3.328 3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -12.547 1.883 6.364 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -11.861 3.507 6.125 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.134 3.249 7.342 1.00 0.00 H new ATOM 605 N THR A 42 -15.788 7.315 5.286 1.00 0.00 N ATOM 606 CA THR A 42 -15.906 8.763 5.163 1.00 0.00 C ATOM 607 C THR A 42 -16.364 9.389 6.475 1.00 0.00 C ATOM 608 O THR A 42 -16.034 10.537 6.776 1.00 0.00 O ATOM 609 CB THR A 42 -16.893 9.155 4.048 1.00 0.00 C ATOM 610 OG1 THR A 42 -18.093 8.383 4.162 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.273 8.937 2.676 1.00 0.00 C ATOM 0 H THR A 42 -16.182 6.792 4.504 1.00 0.00 H new ATOM 0 HA THR A 42 -14.916 9.140 4.909 1.00 0.00 H new ATOM 0 HB THR A 42 -17.130 10.213 4.159 1.00 0.00 H new ATOM 0 HG1 THR A 42 -18.143 7.987 5.057 1.00 0.00 H new ATOM 0 HG21 THR A 42 -16.988 9.221 1.904 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.375 9.548 2.581 1.00 0.00 H new ATOM 0 HG23 THR A 42 -16.010 7.886 2.558 1.00 0.00 H new ATOM 619 N LYS A 43 -17.127 8.630 7.254 1.00 0.00 N ATOM 620 CA LYS A 43 -17.630 9.110 8.535 1.00 0.00 C ATOM 621 C LYS A 43 -16.708 8.686 9.674 1.00 0.00 C ATOM 622 O LYS A 43 -16.524 9.422 10.644 1.00 0.00 O ATOM 623 CB LYS A 43 -19.042 8.577 8.784 1.00 0.00 C ATOM 624 CG LYS A 43 -20.081 9.141 7.830 1.00 0.00 C ATOM 625 CD LYS A 43 -21.445 8.509 8.053 1.00 0.00 C ATOM 626 CE LYS A 43 -22.517 9.185 7.212 1.00 0.00 C ATOM 627 NZ LYS A 43 -23.150 10.324 7.930 1.00 0.00 N ATOM 0 H LYS A 43 -17.411 7.679 7.020 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.660 10.199 8.500 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.032 7.491 8.696 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.335 8.812 9.807 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -20.153 10.220 7.965 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.763 8.969 6.802 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.401 7.449 7.804 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.711 8.578 9.108 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -22.076 9.543 6.281 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -23.281 8.456 6.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.875 10.757 7.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.593 9.979 8.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -22.426 11.033 8.164 1.00 0.00 H new ATOM 641 N VAL A 44 -16.130 7.496 9.550 1.00 0.00 N ATOM 642 CA VAL A 44 -15.224 6.974 10.568 1.00 0.00 C ATOM 643 C VAL A 44 -13.907 7.743 10.577 1.00 0.00 C ATOM 644 O VAL A 44 -13.179 7.738 11.570 1.00 0.00 O ATOM 645 CB VAL A 44 -14.932 5.479 10.348 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.332 4.861 11.602 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.199 4.745 9.935 1.00 0.00 C ATOM 0 H VAL A 44 -16.273 6.874 8.754 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.722 7.100 11.529 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.204 5.383 9.542 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -14.132 3.804 11.427 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.400 5.370 11.849 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -15.033 4.966 12.430 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -15.975 3.689 9.783 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.951 4.848 10.718 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.581 5.172 9.007 1.00 0.00 H new ATOM 657 N THR A 45 -13.605 8.403 9.464 1.00 0.00 N ATOM 658 CA THR A 45 -12.376 9.175 9.342 1.00 0.00 C ATOM 659 C THR A 45 -12.674 10.645 9.065 1.00 0.00 C ATOM 660 O THR A 45 -11.897 11.526 9.431 1.00 0.00 O ATOM 661 CB THR A 45 -11.476 8.626 8.218 1.00 0.00 C ATOM 662 OG1 THR A 45 -12.110 8.811 6.948 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.183 7.149 8.433 1.00 0.00 C ATOM 0 H THR A 45 -14.196 8.418 8.633 1.00 0.00 H new ATOM 0 HA THR A 45 -11.852 9.086 10.294 1.00 0.00 H new ATOM 0 HB THR A 45 -10.534 9.174 8.237 1.00 0.00 H new ATOM 0 HG1 THR A 45 -12.989 8.377 6.955 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.546 6.783 7.627 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.674 7.014 9.387 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.118 6.590 8.438 1.00 0.00 H new ATOM 671 N GLY A 46 -13.807 10.903 8.418 1.00 0.00 N ATOM 672 CA GLY A 46 -14.188 12.267 8.105 1.00 0.00 C ATOM 673 C GLY A 46 -13.633 12.734 6.774 1.00 0.00 C ATOM 674 O GLY A 46 -14.229 13.578 6.105 1.00 0.00 O ATOM 0 H GLY A 46 -14.467 10.191 8.105 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.275 12.342 8.088 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.835 12.930 8.895 1.00 0.00 H new ATOM 678 N LEU A 47 -12.486 12.184 6.388 1.00 0.00 N ATOM 679 CA LEU A 47 -11.848 12.551 5.128 1.00 0.00 C ATOM 680 C LEU A 47 -12.847 12.495 3.976 1.00 0.00 C ATOM 681 O LEU A 47 -13.795 11.710 4.000 1.00 0.00 O ATOM 682 CB LEU A 47 -10.670 11.619 4.841 1.00 0.00 C ATOM 683 CG LEU A 47 -9.591 11.546 5.922 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.864 10.212 5.863 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.609 12.699 5.773 1.00 0.00 C ATOM 0 H LEU A 47 -11.979 11.483 6.929 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.482 13.574 5.218 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -11.060 10.614 4.677 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -10.201 11.935 3.909 1.00 0.00 H new ATOM 0 HG LEU A 47 -10.073 11.629 6.896 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -8.100 10.179 6.640 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.576 9.402 6.020 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.394 10.097 4.887 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.848 12.632 6.550 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.133 12.647 4.794 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.142 13.645 5.868 1.00 0.00 H new ATOM 697 N SER A 48 -12.627 13.334 2.969 1.00 0.00 N ATOM 698 CA SER A 48 -13.508 13.382 1.808 1.00 0.00 C ATOM 699 C SER A 48 -13.520 12.042 1.078 1.00 0.00 C ATOM 700 O SER A 48 -12.519 11.324 1.056 1.00 0.00 O ATOM 701 CB SER A 48 -13.067 14.492 0.852 1.00 0.00 C ATOM 702 OG SER A 48 -13.047 15.749 1.505 1.00 0.00 O ATOM 0 H SER A 48 -11.846 13.990 2.934 1.00 0.00 H new ATOM 0 HA SER A 48 -14.518 13.594 2.159 1.00 0.00 H new ATOM 0 HB2 SER A 48 -12.075 14.266 0.460 1.00 0.00 H new ATOM 0 HB3 SER A 48 -13.745 14.532 -0.001 1.00 0.00 H new ATOM 0 HG SER A 48 -12.760 16.441 0.873 1.00 0.00 H new ATOM 708 N THR A 49 -14.660 11.711 0.480 1.00 0.00 N ATOM 709 CA THR A 49 -14.803 10.458 -0.250 1.00 0.00 C ATOM 710 C THR A 49 -13.574 10.174 -1.105 1.00 0.00 C ATOM 711 O THR A 49 -13.113 9.036 -1.189 1.00 0.00 O ATOM 712 CB THR A 49 -16.051 10.475 -1.155 1.00 0.00 C ATOM 713 OG1 THR A 49 -17.167 11.016 -0.440 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.385 9.073 -1.642 1.00 0.00 C ATOM 0 H THR A 49 -15.497 12.293 0.487 1.00 0.00 H new ATOM 0 HA THR A 49 -14.913 9.670 0.495 1.00 0.00 H new ATOM 0 HB THR A 49 -15.837 11.102 -2.021 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.955 11.025 -1.022 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.269 9.110 -2.279 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.544 8.676 -2.211 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.581 8.428 -0.786 1.00 0.00 H new ATOM 722 N ARG A 50 -13.045 11.217 -1.736 1.00 0.00 N ATOM 723 CA ARG A 50 -11.867 11.080 -2.586 1.00 0.00 C ATOM 724 C ARG A 50 -10.639 10.721 -1.757 1.00 0.00 C ATOM 725 O ARG A 50 -9.840 9.872 -2.150 1.00 0.00 O ATOM 726 CB ARG A 50 -11.614 12.377 -3.356 1.00 0.00 C ATOM 727 CG ARG A 50 -10.405 12.313 -4.275 1.00 0.00 C ATOM 728 CD ARG A 50 -9.996 13.698 -4.754 1.00 0.00 C ATOM 729 NE ARG A 50 -9.054 14.337 -3.840 1.00 0.00 N ATOM 730 CZ ARG A 50 -8.812 15.643 -3.828 1.00 0.00 C ATOM 731 NH1 ARG A 50 -9.441 16.445 -4.679 1.00 0.00 N ATOM 732 NH2 ARG A 50 -7.940 16.150 -2.967 1.00 0.00 N ATOM 0 H ARG A 50 -13.413 12.166 -1.675 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.054 10.274 -3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.497 12.617 -3.948 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.476 13.191 -2.645 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.571 11.847 -3.749 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.632 11.682 -5.134 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.545 13.621 -5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -10.883 14.323 -4.856 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.554 13.748 -3.174 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.111 16.058 -5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.254 17.448 -4.668 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.454 15.537 -2.313 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.755 17.153 -2.959 1.00 0.00 H new ATOM 746 N GLU A 51 -10.495 11.374 -0.607 1.00 0.00 N ATOM 747 CA GLU A 51 -9.362 11.123 0.276 1.00 0.00 C ATOM 748 C GLU A 51 -9.386 9.689 0.797 1.00 0.00 C ATOM 749 O GLU A 51 -8.358 9.012 0.831 1.00 0.00 O ATOM 750 CB GLU A 51 -9.376 12.104 1.450 1.00 0.00 C ATOM 751 CG GLU A 51 -8.685 13.423 1.147 1.00 0.00 C ATOM 752 CD GLU A 51 -7.178 13.287 1.060 1.00 0.00 C ATOM 753 OE1 GLU A 51 -6.588 12.632 1.943 1.00 0.00 O ATOM 754 OE2 GLU A 51 -6.587 13.836 0.106 1.00 0.00 O ATOM 0 H GLU A 51 -11.148 12.080 -0.266 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.447 11.267 -0.298 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.409 12.302 1.736 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.892 11.638 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.065 13.820 0.205 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.936 14.147 1.922 1.00 0.00 H new ATOM 761 N VAL A 52 -10.566 9.232 1.203 1.00 0.00 N ATOM 762 CA VAL A 52 -10.725 7.879 1.723 1.00 0.00 C ATOM 763 C VAL A 52 -10.308 6.841 0.687 1.00 0.00 C ATOM 764 O VAL A 52 -9.474 5.978 0.960 1.00 0.00 O ATOM 765 CB VAL A 52 -12.181 7.608 2.148 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.331 6.185 2.662 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.623 8.614 3.200 1.00 0.00 C ATOM 0 H VAL A 52 -11.427 9.779 1.182 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.079 7.797 2.597 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.824 7.722 1.276 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.366 6.012 2.957 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.056 5.483 1.875 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.679 6.038 3.523 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.654 8.409 3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.978 8.533 4.075 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.555 9.622 2.791 1.00 0.00 H new ATOM 777 N ARG A 53 -10.895 6.930 -0.501 1.00 0.00 N ATOM 778 CA ARG A 53 -10.584 5.998 -1.579 1.00 0.00 C ATOM 779 C ARG A 53 -9.107 6.071 -1.952 1.00 0.00 C ATOM 780 O ARG A 53 -8.456 5.047 -2.159 1.00 0.00 O ATOM 781 CB ARG A 53 -11.448 6.297 -2.806 1.00 0.00 C ATOM 782 CG ARG A 53 -12.922 5.986 -2.604 1.00 0.00 C ATOM 783 CD ARG A 53 -13.684 6.019 -3.920 1.00 0.00 C ATOM 784 NE ARG A 53 -13.571 4.759 -4.649 1.00 0.00 N ATOM 785 CZ ARG A 53 -14.343 4.435 -5.680 1.00 0.00 C ATOM 786 NH1 ARG A 53 -15.278 5.275 -6.102 1.00 0.00 N ATOM 787 NH2 ARG A 53 -14.180 3.269 -6.293 1.00 0.00 N ATOM 0 H ARG A 53 -11.589 7.638 -0.742 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.802 4.989 -1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.340 7.350 -3.068 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.076 5.718 -3.651 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.028 5.003 -2.146 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.356 6.708 -1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.735 6.232 -3.725 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.303 6.831 -4.539 1.00 0.00 H new ATOM 0 HE ARG A 53 -12.860 4.091 -4.350 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.406 6.173 -5.635 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -15.870 5.024 -6.894 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -13.461 2.620 -5.972 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.774 3.022 -7.085 1.00 0.00 H new ATOM 801 N LYS A 54 -8.583 7.289 -2.038 1.00 0.00 N ATOM 802 CA LYS A 54 -7.183 7.498 -2.387 1.00 0.00 C ATOM 803 C LYS A 54 -6.273 6.615 -1.537 1.00 0.00 C ATOM 804 O LYS A 54 -5.472 5.844 -2.065 1.00 0.00 O ATOM 805 CB LYS A 54 -6.803 8.969 -2.200 1.00 0.00 C ATOM 806 CG LYS A 54 -5.327 9.248 -2.421 1.00 0.00 C ATOM 807 CD LYS A 54 -5.026 9.529 -3.883 1.00 0.00 C ATOM 808 CE LYS A 54 -4.906 8.243 -4.685 1.00 0.00 C ATOM 809 NZ LYS A 54 -4.121 8.440 -5.936 1.00 0.00 N ATOM 0 H LYS A 54 -9.108 8.147 -1.870 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.051 7.225 -3.434 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.387 9.577 -2.891 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -7.076 9.281 -1.192 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.022 10.101 -1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.740 8.393 -2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.816 10.150 -4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.098 10.096 -3.962 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.429 7.477 -4.074 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.902 7.877 -4.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.062 7.540 -6.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.590 9.152 -6.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.162 8.765 -5.697 1.00 0.00 H new ATOM 823 N TRP A 55 -6.405 6.732 -0.222 1.00 0.00 N ATOM 824 CA TRP A 55 -5.596 5.943 0.700 1.00 0.00 C ATOM 825 C TRP A 55 -5.426 4.516 0.191 1.00 0.00 C ATOM 826 O TRP A 55 -4.306 4.059 -0.042 1.00 0.00 O ATOM 827 CB TRP A 55 -6.236 5.929 2.089 1.00 0.00 C ATOM 828 CG TRP A 55 -5.534 5.024 3.057 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.483 5.347 3.867 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.834 3.648 3.315 1.00 0.00 C ATOM 831 NE1 TRP A 55 -4.110 4.256 4.612 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.924 3.200 4.293 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.782 2.752 2.816 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.937 1.895 4.779 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.793 1.457 3.299 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.876 1.039 4.273 1.00 0.00 C ATOM 0 H TRP A 55 -7.064 7.365 0.231 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.611 6.405 0.766 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.242 6.943 2.489 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.276 5.616 1.999 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.014 6.319 3.914 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.350 4.235 5.292 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.494 3.065 2.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -4.231 1.570 5.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -7.521 0.755 2.919 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.912 0.021 4.631 1.00 0.00 H new ATOM 847 N PHE A 56 -6.542 3.817 0.020 1.00 0.00 N ATOM 848 CA PHE A 56 -6.515 2.440 -0.462 1.00 0.00 C ATOM 849 C PHE A 56 -5.421 2.251 -1.508 1.00 0.00 C ATOM 850 O PHE A 56 -4.683 1.266 -1.478 1.00 0.00 O ATOM 851 CB PHE A 56 -7.874 2.059 -1.054 1.00 0.00 C ATOM 852 CG PHE A 56 -8.924 1.781 -0.016 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.589 2.822 0.610 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.245 0.480 0.332 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.556 2.571 1.566 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.211 0.222 1.286 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.866 1.269 1.905 1.00 0.00 C ATOM 0 H PHE A 56 -7.477 4.180 0.208 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.299 1.789 0.385 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.219 2.866 -1.701 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.753 1.177 -1.682 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.349 3.842 0.348 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -8.735 -0.342 -0.147 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -11.068 3.392 2.047 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.454 -0.797 1.547 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.619 1.069 2.653 1.00 0.00 H new ATOM 867 N SER A 57 -5.323 3.201 -2.432 1.00 0.00 N ATOM 868 CA SER A 57 -4.323 3.138 -3.491 1.00 0.00 C ATOM 869 C SER A 57 -2.916 3.058 -2.905 1.00 0.00 C ATOM 870 O SER A 57 -2.089 2.265 -3.354 1.00 0.00 O ATOM 871 CB SER A 57 -4.438 4.359 -4.405 1.00 0.00 C ATOM 872 OG SER A 57 -5.753 4.492 -4.916 1.00 0.00 O ATOM 0 H SER A 57 -5.924 4.024 -2.469 1.00 0.00 H new ATOM 0 HA SER A 57 -4.507 2.237 -4.076 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.167 5.258 -3.852 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.732 4.267 -5.230 1.00 0.00 H new ATOM 0 HG SER A 57 -5.800 5.281 -5.496 1.00 0.00 H new ATOM 878 N ASP A 58 -2.653 3.886 -1.900 1.00 0.00 N ATOM 879 CA ASP A 58 -1.348 3.910 -1.250 1.00 0.00 C ATOM 880 C ASP A 58 -0.962 2.519 -0.754 1.00 0.00 C ATOM 881 O ASP A 58 -0.031 1.902 -1.270 1.00 0.00 O ATOM 882 CB ASP A 58 -1.353 4.898 -0.083 1.00 0.00 C ATOM 883 CG ASP A 58 -1.272 6.340 -0.544 1.00 0.00 C ATOM 884 OD1 ASP A 58 -0.546 6.609 -1.522 1.00 0.00 O ATOM 885 OD2 ASP A 58 -1.935 7.199 0.076 1.00 0.00 O ATOM 0 H ASP A 58 -3.327 4.550 -1.518 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.610 4.232 -1.985 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -2.261 4.758 0.504 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -0.511 4.682 0.575 1.00 0.00 H new ATOM 890 N ARG A 59 -1.683 2.034 0.250 1.00 0.00 N ATOM 891 CA ARG A 59 -1.416 0.718 0.817 1.00 0.00 C ATOM 892 C ARG A 59 -1.012 -0.272 -0.273 1.00 0.00 C ATOM 893 O ARG A 59 0.021 -0.932 -0.173 1.00 0.00 O ATOM 894 CB ARG A 59 -2.647 0.199 1.561 1.00 0.00 C ATOM 895 CG ARG A 59 -2.681 0.590 3.030 1.00 0.00 C ATOM 896 CD ARG A 59 -1.678 -0.212 3.844 1.00 0.00 C ATOM 897 NE ARG A 59 -1.621 0.231 5.233 1.00 0.00 N ATOM 898 CZ ARG A 59 -0.973 -0.427 6.189 1.00 0.00 C ATOM 899 NH1 ARG A 59 -0.329 -1.549 5.905 1.00 0.00 N ATOM 900 NH2 ARG A 59 -0.968 0.041 7.431 1.00 0.00 N ATOM 0 H ARG A 59 -2.457 2.533 0.688 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.589 0.815 1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.544 0.579 1.072 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.677 -0.888 1.482 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.464 1.654 3.129 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.684 0.431 3.427 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.946 -1.268 3.811 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.690 -0.120 3.394 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.105 1.093 5.484 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.330 -1.910 4.951 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.168 -2.052 6.640 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -1.462 0.906 7.652 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.471 -0.464 8.164 1.00 0.00 H new ATOM 914 N ARG A 60 -1.837 -0.368 -1.311 1.00 0.00 N ATOM 915 CA ARG A 60 -1.567 -1.278 -2.418 1.00 0.00 C ATOM 916 C ARG A 60 -0.181 -1.025 -3.004 1.00 0.00 C ATOM 917 O ARG A 60 0.650 -1.932 -3.072 1.00 0.00 O ATOM 918 CB ARG A 60 -2.629 -1.119 -3.506 1.00 0.00 C ATOM 919 CG ARG A 60 -3.882 -1.944 -3.260 1.00 0.00 C ATOM 920 CD ARG A 60 -4.966 -1.629 -4.281 1.00 0.00 C ATOM 921 NE ARG A 60 -6.101 -2.542 -4.172 1.00 0.00 N ATOM 922 CZ ARG A 60 -6.946 -2.786 -5.167 1.00 0.00 C ATOM 923 NH1 ARG A 60 -6.782 -2.191 -6.341 1.00 0.00 N ATOM 924 NH2 ARG A 60 -7.955 -3.629 -4.991 1.00 0.00 N ATOM 0 H ARG A 60 -2.697 0.172 -1.408 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.599 -2.298 -2.034 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.906 -0.067 -3.581 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -2.199 -1.405 -4.466 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.635 -3.005 -3.305 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.258 -1.747 -2.256 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.310 -0.604 -4.140 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.547 -1.690 -5.285 1.00 0.00 H new ATOM 0 HE ARG A 60 -6.253 -3.018 -3.283 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -6.006 -1.544 -6.481 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -7.432 -2.380 -7.104 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -8.083 -4.091 -4.091 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -8.603 -3.815 -5.756 1.00 0.00 H new ATOM 938 N TYR A 61 0.061 0.210 -3.426 1.00 0.00 N ATOM 939 CA TYR A 61 1.345 0.582 -4.009 1.00 0.00 C ATOM 940 C TYR A 61 2.499 0.109 -3.130 1.00 0.00 C ATOM 941 O TYR A 61 3.390 -0.607 -3.588 1.00 0.00 O ATOM 942 CB TYR A 61 1.422 2.097 -4.201 1.00 0.00 C ATOM 943 CG TYR A 61 0.909 2.564 -5.544 1.00 0.00 C ATOM 944 CD1 TYR A 61 1.275 1.911 -6.715 1.00 0.00 C ATOM 945 CD2 TYR A 61 0.060 3.659 -5.643 1.00 0.00 C ATOM 946 CE1 TYR A 61 0.810 2.335 -7.945 1.00 0.00 C ATOM 947 CE2 TYR A 61 -0.412 4.089 -6.868 1.00 0.00 C ATOM 948 CZ TYR A 61 -0.035 3.424 -8.015 1.00 0.00 C ATOM 949 OH TYR A 61 -0.501 3.850 -9.238 1.00 0.00 O ATOM 0 H TYR A 61 -0.615 0.972 -3.376 1.00 0.00 H new ATOM 0 HA TYR A 61 1.429 0.095 -4.981 1.00 0.00 H new ATOM 0 HB2 TYR A 61 0.848 2.584 -3.413 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.458 2.417 -4.086 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.934 1.057 -6.663 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -0.236 4.183 -4.747 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.106 1.818 -8.846 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -1.073 4.941 -6.927 1.00 0.00 H new ATOM 0 HH TYR A 61 -1.085 4.627 -9.113 1.00 0.00 H new