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 Set 1.1: A 26 SER OG : rot -114:sc= 0.247 USER MOD Set 1.2: A 30 ASN : amide:sc= -1.11 K(o=-0.87,f=-1.7!) USER MOD Single : A 17 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.0023) USER MOD Single : A 19 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.555 X(o=-0.56,f=-0.56) USER MOD Single : A 35 GLN : amide:sc= -0.0149 K(o=-0.015,f=-1.9!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -0.492 X(o=-0.49,f=-0.36) USER MOD Single : A 42 THR OG1 : rot 75:sc= 1.19 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 82:sc= 0.00088 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 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 -3.895 6.357 14.338 1.00 0.00 N ATOM 219 CA HIS A 17 -4.222 4.952 14.119 1.00 0.00 C ATOM 220 C HIS A 17 -5.733 4.743 14.091 1.00 0.00 C ATOM 221 O HIS A 17 -6.260 4.084 13.196 1.00 0.00 O ATOM 222 CB HIS A 17 -3.595 4.085 15.212 1.00 0.00 C ATOM 223 CG HIS A 17 -2.104 3.989 15.118 1.00 0.00 C ATOM 224 ND1 HIS A 17 -1.418 2.798 15.229 1.00 0.00 N ATOM 225 CD2 HIS A 17 -1.165 4.944 14.922 1.00 0.00 C ATOM 226 CE1 HIS A 17 -0.122 3.025 15.107 1.00 0.00 C ATOM 227 NE2 HIS A 17 0.057 4.321 14.919 1.00 0.00 N ATOM 0 HA HIS A 17 -3.815 4.656 13.152 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.864 4.493 16.187 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -4.020 3.083 15.157 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.345 6.001 14.792 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.658 2.279 15.153 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.958 4.783 14.792 1.00 0.00 H new ATOM 236 N GLU A 18 -6.422 5.308 15.078 1.00 0.00 N ATOM 237 CA GLU A 18 -7.871 5.181 15.166 1.00 0.00 C ATOM 238 C GLU A 18 -8.501 5.157 13.776 1.00 0.00 C ATOM 239 O GLU A 18 -9.404 4.365 13.507 1.00 0.00 O ATOM 240 CB GLU A 18 -8.458 6.333 15.983 1.00 0.00 C ATOM 241 CG GLU A 18 -8.508 6.058 17.477 1.00 0.00 C ATOM 242 CD GLU A 18 -9.256 7.131 18.244 1.00 0.00 C ATOM 243 OE1 GLU A 18 -10.462 7.315 17.983 1.00 0.00 O ATOM 244 OE2 GLU A 18 -8.633 7.787 19.105 1.00 0.00 O ATOM 0 H GLU A 18 -6.000 5.857 15.827 1.00 0.00 H new ATOM 0 HA GLU A 18 -8.097 4.239 15.665 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.865 7.231 15.807 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -9.467 6.542 15.627 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.986 5.094 17.649 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.491 5.983 17.863 1.00 0.00 H new ATOM 251 N GLN A 19 -8.017 6.029 12.898 1.00 0.00 N ATOM 252 CA GLN A 19 -8.534 6.109 11.537 1.00 0.00 C ATOM 253 C GLN A 19 -7.949 5.001 10.668 1.00 0.00 C ATOM 254 O GLN A 19 -8.672 4.328 9.930 1.00 0.00 O ATOM 255 CB GLN A 19 -8.213 7.474 10.926 1.00 0.00 C ATOM 256 CG GLN A 19 -8.797 8.641 11.706 1.00 0.00 C ATOM 257 CD GLN A 19 -8.172 9.969 11.325 1.00 0.00 C ATOM 258 OE1 GLN A 19 -8.321 10.352 10.062 1.00 0.00 O flip ATOM 259 NE2 GLN A 19 -7.562 10.643 12.155 1.00 0.00 N flip ATOM 0 H GLN A 19 -7.268 6.690 13.104 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.616 5.982 11.578 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.131 7.592 10.868 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.592 7.504 9.905 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.872 8.687 11.533 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.653 8.469 12.773 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.472 10.310 13.115 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.147 11.534 11.883 1.00 0.00 H new ATOM 268 N LEU A 20 -6.638 4.814 10.758 1.00 0.00 N ATOM 269 CA LEU A 20 -5.954 3.787 9.979 1.00 0.00 C ATOM 270 C LEU A 20 -6.627 2.430 10.160 1.00 0.00 C ATOM 271 O LEU A 20 -6.903 1.727 9.187 1.00 0.00 O ATOM 272 CB LEU A 20 -4.484 3.698 10.393 1.00 0.00 C ATOM 273 CG LEU A 20 -3.566 4.788 9.840 1.00 0.00 C ATOM 274 CD1 LEU A 20 -2.209 4.741 10.525 1.00 0.00 C ATOM 275 CD2 LEU A 20 -3.410 4.641 8.333 1.00 0.00 C ATOM 0 H LEU A 20 -6.026 5.361 11.363 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.012 4.065 8.927 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.431 3.724 11.481 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.096 2.729 10.078 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.021 5.757 10.045 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.569 5.524 10.119 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.337 4.896 11.596 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.747 3.769 10.352 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.753 5.425 7.957 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.978 3.666 8.105 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.386 4.726 7.856 1.00 0.00 H new ATOM 287 N SER A 21 -6.892 2.068 11.412 1.00 0.00 N ATOM 288 CA SER A 21 -7.533 0.795 11.720 1.00 0.00 C ATOM 289 C SER A 21 -8.744 0.564 10.821 1.00 0.00 C ATOM 290 O SER A 21 -8.831 -0.449 10.128 1.00 0.00 O ATOM 291 CB SER A 21 -7.958 0.756 13.189 1.00 0.00 C ATOM 292 OG SER A 21 -8.528 -0.497 13.523 1.00 0.00 O ATOM 0 H SER A 21 -6.673 2.638 12.229 1.00 0.00 H new ATOM 0 HA SER A 21 -6.811 -0.001 11.537 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.094 0.947 13.826 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.679 1.550 13.383 1.00 0.00 H new ATOM 0 HG SER A 21 -8.789 -0.496 14.467 1.00 0.00 H new ATOM 298 N ALA A 22 -9.677 1.510 10.841 1.00 0.00 N ATOM 299 CA ALA A 22 -10.882 1.412 10.028 1.00 0.00 C ATOM 300 C ALA A 22 -10.543 1.054 8.585 1.00 0.00 C ATOM 301 O ALA A 22 -10.966 0.014 8.077 1.00 0.00 O ATOM 302 CB ALA A 22 -11.662 2.718 10.080 1.00 0.00 C ATOM 0 H ALA A 22 -9.621 2.353 11.412 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.502 0.614 10.437 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.560 2.630 9.468 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.945 2.932 11.111 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.041 3.528 9.699 1.00 0.00 H new ATOM 308 N LEU A 23 -9.778 1.919 7.929 1.00 0.00 N ATOM 309 CA LEU A 23 -9.383 1.695 6.543 1.00 0.00 C ATOM 310 C LEU A 23 -8.743 0.320 6.376 1.00 0.00 C ATOM 311 O LEU A 23 -9.221 -0.510 5.602 1.00 0.00 O ATOM 312 CB LEU A 23 -8.409 2.782 6.087 1.00 0.00 C ATOM 313 CG LEU A 23 -8.901 4.224 6.223 1.00 0.00 C ATOM 314 CD1 LEU A 23 -7.739 5.197 6.105 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.961 4.526 5.175 1.00 0.00 C ATOM 0 H LEU A 23 -9.418 2.783 8.335 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.279 1.737 5.924 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.487 2.678 6.659 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.158 2.602 5.042 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.349 4.344 7.209 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.108 6.218 6.204 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.014 4.995 6.893 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.261 5.077 5.133 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.300 5.556 5.286 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.538 4.389 4.180 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.806 3.850 5.307 1.00 0.00 H new ATOM 327 N LYS A 24 -7.659 0.085 7.108 1.00 0.00 N ATOM 328 CA LYS A 24 -6.954 -1.190 7.045 1.00 0.00 C ATOM 329 C LYS A 24 -7.934 -2.357 7.117 1.00 0.00 C ATOM 330 O LYS A 24 -7.849 -3.300 6.332 1.00 0.00 O ATOM 331 CB LYS A 24 -5.938 -1.292 8.185 1.00 0.00 C ATOM 332 CG LYS A 24 -4.821 -0.266 8.099 1.00 0.00 C ATOM 333 CD LYS A 24 -3.916 -0.322 9.317 1.00 0.00 C ATOM 334 CE LYS A 24 -2.504 0.134 8.984 1.00 0.00 C ATOM 335 NZ LYS A 24 -1.687 0.351 10.210 1.00 0.00 N ATOM 0 H LYS A 24 -7.249 0.761 7.752 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.427 -1.239 6.092 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.458 -1.172 9.135 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.503 -2.291 8.184 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.232 -0.443 7.199 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.249 0.732 8.009 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.326 0.308 10.106 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.889 -1.340 9.705 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.021 -0.612 8.353 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.547 1.059 8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.732 0.661 9.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.134 1.081 10.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.624 -0.537 10.747 1.00 0.00 H new ATOM 349 N GLY A 25 -8.864 -2.287 8.065 1.00 0.00 N ATOM 350 CA GLY A 25 -9.846 -3.343 8.220 1.00 0.00 C ATOM 351 C GLY A 25 -10.495 -3.729 6.906 1.00 0.00 C ATOM 352 O GLY A 25 -10.444 -4.889 6.497 1.00 0.00 O ATOM 0 H GLY A 25 -8.954 -1.517 8.728 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.367 -4.219 8.656 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.616 -3.019 8.920 1.00 0.00 H new ATOM 356 N SER A 26 -11.111 -2.754 6.243 1.00 0.00 N ATOM 357 CA SER A 26 -11.778 -2.999 4.970 1.00 0.00 C ATOM 358 C SER A 26 -10.765 -3.348 3.883 1.00 0.00 C ATOM 359 O SER A 26 -10.778 -4.451 3.338 1.00 0.00 O ATOM 360 CB SER A 26 -12.589 -1.771 4.551 1.00 0.00 C ATOM 361 OG SER A 26 -13.076 -1.909 3.227 1.00 0.00 O ATOM 0 H SER A 26 -11.162 -1.788 6.567 1.00 0.00 H new ATOM 0 HA SER A 26 -12.453 -3.846 5.099 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.425 -1.632 5.237 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.967 -0.879 4.622 1.00 0.00 H new ATOM 0 HG SER A 26 -12.653 -1.238 2.651 1.00 0.00 H new ATOM 367 N PHE A 27 -9.887 -2.400 3.575 1.00 0.00 N ATOM 368 CA PHE A 27 -8.867 -2.604 2.553 1.00 0.00 C ATOM 369 C PHE A 27 -8.385 -4.052 2.549 1.00 0.00 C ATOM 370 O PHE A 27 -8.183 -4.648 1.490 1.00 0.00 O ATOM 371 CB PHE A 27 -7.684 -1.663 2.787 1.00 0.00 C ATOM 372 CG PHE A 27 -6.434 -2.079 2.067 1.00 0.00 C ATOM 373 CD1 PHE A 27 -5.647 -3.109 2.556 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.046 -1.442 0.899 1.00 0.00 C ATOM 375 CE1 PHE A 27 -4.497 -3.497 1.895 1.00 0.00 C ATOM 376 CE2 PHE A 27 -4.896 -1.824 0.234 1.00 0.00 C ATOM 377 CZ PHE A 27 -4.120 -2.852 0.733 1.00 0.00 C ATOM 0 H PHE A 27 -9.861 -1.482 4.019 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.311 -2.383 1.583 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.961 -0.658 2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.478 -1.611 3.856 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -5.936 -3.615 3.465 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.649 -0.638 0.504 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.894 -4.303 2.286 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.604 -1.319 -0.675 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.220 -3.151 0.216 1.00 0.00 H new ATOM 387 N CYS A 28 -8.203 -4.612 3.740 1.00 0.00 N ATOM 388 CA CYS A 28 -7.744 -5.990 3.875 1.00 0.00 C ATOM 389 C CYS A 28 -8.908 -6.967 3.742 1.00 0.00 C ATOM 390 O CYS A 28 -8.856 -7.904 2.945 1.00 0.00 O ATOM 391 CB CYS A 28 -7.048 -6.188 5.222 1.00 0.00 C ATOM 392 SG CYS A 28 -6.304 -7.822 5.436 1.00 0.00 S ATOM 0 H CYS A 28 -8.366 -4.133 4.626 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.033 -6.190 3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.272 -5.430 5.333 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.771 -6.023 6.020 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.738 -7.892 6.604 1.00 0.00 H new ATOM 398 N ARG A 29 -9.955 -6.742 4.528 1.00 0.00 N ATOM 399 CA ARG A 29 -11.131 -7.604 4.500 1.00 0.00 C ATOM 400 C ARG A 29 -11.475 -8.007 3.070 1.00 0.00 C ATOM 401 O ARG A 29 -11.576 -9.192 2.756 1.00 0.00 O ATOM 402 CB ARG A 29 -12.324 -6.895 5.143 1.00 0.00 C ATOM 403 CG ARG A 29 -13.470 -7.830 5.496 1.00 0.00 C ATOM 404 CD ARG A 29 -13.116 -8.724 6.674 1.00 0.00 C ATOM 405 NE ARG A 29 -13.078 -7.984 7.932 1.00 0.00 N ATOM 406 CZ ARG A 29 -13.149 -8.561 9.127 1.00 0.00 C ATOM 407 NH1 ARG A 29 -13.260 -9.879 9.225 1.00 0.00 N ATOM 408 NH2 ARG A 29 -13.108 -7.819 10.227 1.00 0.00 N ATOM 0 H ARG A 29 -10.013 -5.970 5.192 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.904 -8.506 5.068 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.989 -6.386 6.047 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.690 -6.127 4.462 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.358 -7.245 5.736 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.718 -8.446 4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.846 -9.530 6.750 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.146 -9.189 6.498 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.992 -6.968 7.891 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.291 -10.452 8.382 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.314 -10.319 10.143 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.022 -6.805 10.155 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.163 -8.263 11.144 1.00 0.00 H new ATOM 422 N ASN A 30 -11.654 -7.013 2.206 1.00 0.00 N ATOM 423 CA ASN A 30 -11.988 -7.264 0.810 1.00 0.00 C ATOM 424 C ASN A 30 -11.059 -6.488 -0.120 1.00 0.00 C ATOM 425 O ASN A 30 -10.638 -5.376 0.195 1.00 0.00 O ATOM 426 CB ASN A 30 -13.443 -6.878 0.533 1.00 0.00 C ATOM 427 CG ASN A 30 -13.750 -5.452 0.945 1.00 0.00 C ATOM 428 OD1 ASN A 30 -12.847 -4.630 1.102 1.00 0.00 O ATOM 429 ND2 ASN A 30 -15.031 -5.150 1.123 1.00 0.00 N ATOM 0 H ASN A 30 -11.573 -6.026 2.449 1.00 0.00 H new ATOM 0 HA ASN A 30 -11.859 -8.329 0.618 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -13.652 -7.000 -0.530 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -14.105 -7.559 1.068 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.299 -4.206 1.401 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -15.747 -5.862 0.982 1.00 0.00 H new ATOM 436 N GLN A 31 -10.746 -7.083 -1.267 1.00 0.00 N ATOM 437 CA GLN A 31 -9.868 -6.448 -2.242 1.00 0.00 C ATOM 438 C GLN A 31 -10.198 -4.965 -2.387 1.00 0.00 C ATOM 439 O GLN A 31 -9.310 -4.113 -2.329 1.00 0.00 O ATOM 440 CB GLN A 31 -9.989 -7.144 -3.599 1.00 0.00 C ATOM 441 CG GLN A 31 -9.073 -8.348 -3.747 1.00 0.00 C ATOM 442 CD GLN A 31 -7.660 -8.069 -3.277 1.00 0.00 C ATOM 443 OE1 GLN A 31 -6.928 -7.295 -3.895 1.00 0.00 O ATOM 444 NE2 GLN A 31 -7.267 -8.698 -2.175 1.00 0.00 N ATOM 0 H GLN A 31 -11.088 -8.004 -1.543 1.00 0.00 H new ATOM 0 HA GLN A 31 -8.843 -6.541 -1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -11.021 -7.463 -3.744 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.763 -6.426 -4.388 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.482 -9.183 -3.178 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.050 -8.655 -4.793 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.906 -9.331 -1.694 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.326 -8.548 -1.810 1.00 0.00 H new ATOM 453 N PHE A 32 -11.479 -4.665 -2.576 1.00 0.00 N ATOM 454 CA PHE A 32 -11.925 -3.285 -2.730 1.00 0.00 C ATOM 455 C PHE A 32 -13.193 -3.030 -1.920 1.00 0.00 C ATOM 456 O PHE A 32 -14.062 -3.892 -1.794 1.00 0.00 O ATOM 457 CB PHE A 32 -12.176 -2.971 -4.207 1.00 0.00 C ATOM 458 CG PHE A 32 -12.851 -4.087 -4.951 1.00 0.00 C ATOM 459 CD1 PHE A 32 -12.118 -5.164 -5.425 1.00 0.00 C ATOM 460 CD2 PHE A 32 -14.218 -4.061 -5.176 1.00 0.00 C ATOM 461 CE1 PHE A 32 -12.736 -6.191 -6.111 1.00 0.00 C ATOM 462 CE2 PHE A 32 -14.841 -5.087 -5.861 1.00 0.00 C ATOM 463 CZ PHE A 32 -14.099 -6.154 -6.328 1.00 0.00 C ATOM 0 H PHE A 32 -12.226 -5.358 -2.626 1.00 0.00 H new ATOM 0 HA PHE A 32 -11.139 -2.630 -2.355 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -12.790 -2.073 -4.280 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.225 -2.747 -4.689 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.052 -5.200 -5.256 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.803 -3.230 -4.812 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -12.153 -7.023 -6.478 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -15.907 -5.054 -6.031 1.00 0.00 H new ATOM 0 HZ PHE A 32 -14.584 -6.958 -6.862 1.00 0.00 H new ATOM 473 N PRO A 33 -13.302 -1.817 -1.359 1.00 0.00 N ATOM 474 CA PRO A 33 -14.459 -1.419 -0.553 1.00 0.00 C ATOM 475 C PRO A 33 -15.721 -1.252 -1.392 1.00 0.00 C ATOM 476 O PRO A 33 -15.726 -1.541 -2.588 1.00 0.00 O ATOM 477 CB PRO A 33 -14.032 -0.075 0.043 1.00 0.00 C ATOM 478 CG PRO A 33 -13.022 0.458 -0.913 1.00 0.00 C ATOM 479 CD PRO A 33 -12.303 -0.740 -1.469 1.00 0.00 C ATOM 0 HA PRO A 33 -14.712 -2.171 0.194 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.880 0.602 0.141 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.607 -0.200 1.039 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.501 1.029 -1.708 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.327 1.131 -0.411 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.996 -0.581 -2.503 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.402 -0.968 -0.900 1.00 0.00 H new ATOM 487 N GLY A 34 -16.791 -0.783 -0.758 1.00 0.00 N ATOM 488 CA GLY A 34 -18.044 -0.584 -1.463 1.00 0.00 C ATOM 489 C GLY A 34 -18.585 0.822 -1.298 1.00 0.00 C ATOM 490 O GLY A 34 -18.042 1.616 -0.532 1.00 0.00 O ATOM 0 H GLY A 34 -16.813 -0.537 0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -17.898 -0.792 -2.523 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.781 -1.299 -1.097 1.00 0.00 H new ATOM 494 N GLN A 35 -19.657 1.129 -2.022 1.00 0.00 N ATOM 495 CA GLN A 35 -20.270 2.450 -1.954 1.00 0.00 C ATOM 496 C GLN A 35 -20.739 2.763 -0.536 1.00 0.00 C ATOM 497 O GLN A 35 -20.506 3.856 -0.021 1.00 0.00 O ATOM 498 CB GLN A 35 -21.450 2.539 -2.924 1.00 0.00 C ATOM 499 CG GLN A 35 -21.041 2.466 -4.387 1.00 0.00 C ATOM 500 CD GLN A 35 -20.619 3.813 -4.942 1.00 0.00 C ATOM 501 OE1 GLN A 35 -19.713 4.459 -4.414 1.00 0.00 O ATOM 502 NE2 GLN A 35 -21.273 4.243 -6.015 1.00 0.00 N ATOM 0 H GLN A 35 -20.118 0.482 -2.661 1.00 0.00 H new ATOM 0 HA GLN A 35 -19.517 3.185 -2.238 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.148 1.730 -2.709 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -21.983 3.474 -2.750 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -20.219 1.759 -4.496 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.874 2.080 -4.975 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -22.017 3.675 -6.420 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -21.031 5.141 -6.434 1.00 0.00 H new ATOM 511 N SER A 36 -21.399 1.793 0.089 1.00 0.00 N ATOM 512 CA SER A 36 -21.904 1.966 1.447 1.00 0.00 C ATOM 513 C SER A 36 -20.755 2.114 2.439 1.00 0.00 C ATOM 514 O SER A 36 -20.715 3.063 3.221 1.00 0.00 O ATOM 515 CB SER A 36 -22.784 0.777 1.841 1.00 0.00 C ATOM 516 OG SER A 36 -23.375 0.980 3.113 1.00 0.00 O ATOM 0 H SER A 36 -21.596 0.881 -0.322 1.00 0.00 H new ATOM 0 HA SER A 36 -22.502 2.877 1.473 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.564 0.634 1.093 1.00 0.00 H new ATOM 0 HB3 SER A 36 -22.185 -0.134 1.856 1.00 0.00 H new ATOM 0 HG SER A 36 -23.933 0.208 3.341 1.00 0.00 H new ATOM 522 N GLU A 37 -19.822 1.167 2.400 1.00 0.00 N ATOM 523 CA GLU A 37 -18.673 1.191 3.297 1.00 0.00 C ATOM 524 C GLU A 37 -17.946 2.531 3.214 1.00 0.00 C ATOM 525 O GLU A 37 -17.827 3.247 4.208 1.00 0.00 O ATOM 526 CB GLU A 37 -17.707 0.054 2.955 1.00 0.00 C ATOM 527 CG GLU A 37 -16.853 -0.392 4.131 1.00 0.00 C ATOM 528 CD GLU A 37 -17.659 -0.571 5.403 1.00 0.00 C ATOM 529 OE1 GLU A 37 -18.384 -1.582 5.508 1.00 0.00 O ATOM 530 OE2 GLU A 37 -17.564 0.300 6.292 1.00 0.00 O ATOM 0 H GLU A 37 -19.840 0.375 1.758 1.00 0.00 H new ATOM 0 HA GLU A 37 -19.037 1.056 4.316 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -18.278 -0.799 2.587 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -17.054 0.375 2.143 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -16.361 -1.332 3.882 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -16.067 0.343 4.304 1.00 0.00 H new ATOM 537 N VAL A 38 -17.464 2.863 2.021 1.00 0.00 N ATOM 538 CA VAL A 38 -16.750 4.116 1.806 1.00 0.00 C ATOM 539 C VAL A 38 -17.548 5.301 2.340 1.00 0.00 C ATOM 540 O VAL A 38 -17.031 6.114 3.107 1.00 0.00 O ATOM 541 CB VAL A 38 -16.450 4.344 0.313 1.00 0.00 C ATOM 542 CG1 VAL A 38 -15.766 5.686 0.104 1.00 0.00 C ATOM 543 CG2 VAL A 38 -15.599 3.210 -0.237 1.00 0.00 C ATOM 0 H VAL A 38 -17.555 2.281 1.188 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.808 4.040 2.349 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.394 4.357 -0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -15.562 5.829 -0.957 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -16.416 6.485 0.459 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -14.829 5.707 0.660 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -15.396 3.387 -1.293 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -14.658 3.163 0.310 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.133 2.266 -0.123 1.00 0.00 H new ATOM 553 N GLU A 39 -18.809 5.392 1.929 1.00 0.00 N ATOM 554 CA GLU A 39 -19.677 6.479 2.365 1.00 0.00 C ATOM 555 C GLU A 39 -19.660 6.611 3.885 1.00 0.00 C ATOM 556 O GLU A 39 -19.809 7.708 4.426 1.00 0.00 O ATOM 557 CB GLU A 39 -21.109 6.243 1.879 1.00 0.00 C ATOM 558 CG GLU A 39 -21.383 6.811 0.496 1.00 0.00 C ATOM 559 CD GLU A 39 -22.810 6.574 0.041 1.00 0.00 C ATOM 560 OE1 GLU A 39 -23.160 5.406 -0.227 1.00 0.00 O ATOM 561 OE2 GLU A 39 -23.575 7.556 -0.048 1.00 0.00 O ATOM 0 H GLU A 39 -19.252 4.727 1.295 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.302 7.406 1.932 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.308 5.171 1.869 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.804 6.690 2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.180 7.882 0.500 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -20.697 6.359 -0.221 1.00 0.00 H new ATOM 568 N HIS A 40 -19.479 5.487 4.570 1.00 0.00 N ATOM 569 CA HIS A 40 -19.442 5.476 6.029 1.00 0.00 C ATOM 570 C HIS A 40 -18.060 5.871 6.539 1.00 0.00 C ATOM 571 O HIS A 40 -17.931 6.747 7.396 1.00 0.00 O ATOM 572 CB HIS A 40 -19.819 4.093 6.559 1.00 0.00 C ATOM 573 CG HIS A 40 -19.613 3.941 8.034 1.00 0.00 C ATOM 574 ND1 HIS A 40 -20.103 4.838 8.959 1.00 0.00 N ATOM 575 CD2 HIS A 40 -18.965 2.987 8.745 1.00 0.00 C ATOM 576 CE1 HIS A 40 -19.765 4.444 10.174 1.00 0.00 C ATOM 577 NE2 HIS A 40 -19.074 3.323 10.072 1.00 0.00 N ATOM 0 H HIS A 40 -19.356 4.571 4.139 1.00 0.00 H new ATOM 0 HA HIS A 40 -20.166 6.205 6.393 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.865 3.896 6.324 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -19.228 3.340 6.038 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -18.457 2.123 8.343 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -20.012 4.952 11.094 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -18.685 2.793 10.852 1.00 0.00 H new ATOM 586 N LEU A 41 -17.030 5.221 6.010 1.00 0.00 N ATOM 587 CA LEU A 41 -15.657 5.503 6.414 1.00 0.00 C ATOM 588 C LEU A 41 -15.400 7.006 6.453 1.00 0.00 C ATOM 589 O LEU A 41 -14.971 7.548 7.474 1.00 0.00 O ATOM 590 CB LEU A 41 -14.674 4.832 5.454 1.00 0.00 C ATOM 591 CG LEU A 41 -14.438 3.337 5.672 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.863 2.699 4.417 1.00 0.00 C ATOM 593 CD2 LEU A 41 -13.514 3.110 6.859 1.00 0.00 C ATOM 0 H LEU A 41 -17.119 4.494 5.300 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.509 5.100 7.416 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -15.035 4.978 4.436 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.716 5.346 5.529 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.397 2.865 5.888 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.702 1.635 4.591 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.561 2.830 3.590 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.914 3.174 4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.358 2.040 6.999 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.556 3.596 6.673 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.965 3.531 7.757 1.00 0.00 H new ATOM 605 N THR A 42 -15.665 7.678 5.336 1.00 0.00 N ATOM 606 CA THR A 42 -15.464 9.118 5.244 1.00 0.00 C ATOM 607 C THR A 42 -16.030 9.831 6.467 1.00 0.00 C ATOM 608 O THR A 42 -15.554 10.901 6.850 1.00 0.00 O ATOM 609 CB THR A 42 -16.122 9.696 3.976 1.00 0.00 C ATOM 610 OG1 THR A 42 -16.207 11.122 4.077 1.00 0.00 O ATOM 611 CG2 THR A 42 -17.511 9.112 3.772 1.00 0.00 C ATOM 0 H THR A 42 -16.020 7.247 4.482 1.00 0.00 H new ATOM 0 HA THR A 42 -14.388 9.285 5.195 1.00 0.00 H new ATOM 0 HB THR A 42 -15.505 9.429 3.118 1.00 0.00 H new ATOM 0 HG1 THR A 42 -15.319 11.513 3.937 1.00 0.00 H new ATOM 0 HG21 THR A 42 -17.955 9.535 2.871 1.00 0.00 H new ATOM 0 HG22 THR A 42 -17.439 8.029 3.667 1.00 0.00 H new ATOM 0 HG23 THR A 42 -18.136 9.352 4.632 1.00 0.00 H new ATOM 619 N LYS A 43 -17.047 9.234 7.077 1.00 0.00 N ATOM 620 CA LYS A 43 -17.677 9.812 8.258 1.00 0.00 C ATOM 621 C LYS A 43 -16.892 9.463 9.519 1.00 0.00 C ATOM 622 O LYS A 43 -16.702 10.304 10.397 1.00 0.00 O ATOM 623 CB LYS A 43 -19.118 9.313 8.388 1.00 0.00 C ATOM 624 CG LYS A 43 -19.944 9.503 7.127 1.00 0.00 C ATOM 625 CD LYS A 43 -20.145 10.975 6.809 1.00 0.00 C ATOM 626 CE LYS A 43 -21.212 11.597 7.696 1.00 0.00 C ATOM 627 NZ LYS A 43 -20.992 13.057 7.890 1.00 0.00 N ATOM 0 H LYS A 43 -17.453 8.349 6.773 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.683 10.896 8.143 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.105 8.254 8.648 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.602 9.837 9.212 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.448 9.013 6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.914 9.021 7.250 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -19.204 11.509 6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -20.430 11.087 5.763 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -22.194 11.434 7.251 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.214 11.098 8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -21.741 13.443 8.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -20.066 13.212 8.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -21.015 13.537 6.968 1.00 0.00 H new ATOM 641 N VAL A 44 -16.437 8.217 9.602 1.00 0.00 N ATOM 642 CA VAL A 44 -15.669 7.757 10.754 1.00 0.00 C ATOM 643 C VAL A 44 -14.321 8.464 10.833 1.00 0.00 C ATOM 644 O VAL A 44 -13.911 8.927 11.898 1.00 0.00 O ATOM 645 CB VAL A 44 -15.437 6.236 10.702 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.996 5.717 12.063 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.694 5.520 10.231 1.00 0.00 C ATOM 0 H VAL A 44 -16.587 7.507 8.885 1.00 0.00 H new ATOM 0 HA VAL A 44 -16.254 7.997 11.642 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.641 6.032 9.986 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -14.837 4.640 12.008 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -14.067 6.207 12.356 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -15.768 5.932 12.802 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -16.511 4.446 10.200 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -17.512 5.729 10.920 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.961 5.871 9.234 1.00 0.00 H new ATOM 657 N THR A 45 -13.634 8.546 9.698 1.00 0.00 N ATOM 658 CA THR A 45 -12.331 9.196 9.638 1.00 0.00 C ATOM 659 C THR A 45 -12.466 10.663 9.245 1.00 0.00 C ATOM 660 O THR A 45 -11.525 11.442 9.387 1.00 0.00 O ATOM 661 CB THR A 45 -11.398 8.492 8.635 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.836 8.746 7.296 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.365 6.992 8.888 1.00 0.00 C ATOM 0 H THR A 45 -13.959 8.170 8.807 1.00 0.00 H new ATOM 0 HA THR A 45 -11.898 9.128 10.636 1.00 0.00 H new ATOM 0 HB THR A 45 -10.392 8.889 8.768 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.236 8.296 6.665 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.700 6.516 8.168 1.00 0.00 H new ATOM 0 HG22 THR A 45 -11.002 6.801 9.898 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.369 6.583 8.780 1.00 0.00 H new ATOM 671 N GLY A 46 -13.643 11.033 8.750 1.00 0.00 N ATOM 672 CA GLY A 46 -13.879 12.406 8.345 1.00 0.00 C ATOM 673 C GLY A 46 -13.366 12.695 6.949 1.00 0.00 C ATOM 674 O GLY A 46 -13.891 13.566 6.254 1.00 0.00 O ATOM 0 H GLY A 46 -14.437 10.406 8.622 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.948 12.615 8.386 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.395 13.079 9.053 1.00 0.00 H new ATOM 678 N LEU A 47 -12.337 11.965 6.536 1.00 0.00 N ATOM 679 CA LEU A 47 -11.750 12.148 5.212 1.00 0.00 C ATOM 680 C LEU A 47 -12.814 12.032 4.125 1.00 0.00 C ATOM 681 O LEU A 47 -13.692 11.172 4.190 1.00 0.00 O ATOM 682 CB LEU A 47 -10.648 11.115 4.974 1.00 0.00 C ATOM 683 CG LEU A 47 -9.587 11.001 6.070 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.671 9.816 5.805 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.783 12.288 6.170 1.00 0.00 C ATOM 0 H LEU A 47 -11.891 11.240 7.098 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.318 13.148 5.168 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -11.115 10.138 4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -10.148 11.356 4.036 1.00 0.00 H new ATOM 0 HG LEU A 47 -10.092 10.837 7.022 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.923 9.751 6.595 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.259 8.899 5.786 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.174 9.948 4.844 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -8.033 12.188 6.955 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.289 12.483 5.218 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.450 13.116 6.409 1.00 0.00 H new ATOM 697 N SER A 48 -12.727 12.904 3.125 1.00 0.00 N ATOM 698 CA SER A 48 -13.683 12.902 2.024 1.00 0.00 C ATOM 699 C SER A 48 -13.705 11.545 1.327 1.00 0.00 C ATOM 700 O SER A 48 -12.701 10.832 1.295 1.00 0.00 O ATOM 701 CB SER A 48 -13.335 14.000 1.017 1.00 0.00 C ATOM 702 OG SER A 48 -13.334 15.275 1.632 1.00 0.00 O ATOM 0 H SER A 48 -12.004 13.620 3.055 1.00 0.00 H new ATOM 0 HA SER A 48 -14.674 13.096 2.435 1.00 0.00 H new ATOM 0 HB2 SER A 48 -12.355 13.802 0.583 1.00 0.00 H new ATOM 0 HB3 SER A 48 -14.055 13.988 0.199 1.00 0.00 H new ATOM 0 HG SER A 48 -12.476 15.421 2.082 1.00 0.00 H new ATOM 708 N THR A 49 -14.858 11.192 0.768 1.00 0.00 N ATOM 709 CA THR A 49 -15.014 9.921 0.073 1.00 0.00 C ATOM 710 C THR A 49 -13.799 9.618 -0.796 1.00 0.00 C ATOM 711 O THR A 49 -13.226 8.530 -0.722 1.00 0.00 O ATOM 712 CB THR A 49 -16.277 9.913 -0.809 1.00 0.00 C ATOM 713 OG1 THR A 49 -17.445 10.067 0.006 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.374 8.620 -1.604 1.00 0.00 C ATOM 0 H THR A 49 -15.699 11.770 0.783 1.00 0.00 H new ATOM 0 HA THR A 49 -15.111 9.152 0.839 1.00 0.00 H new ATOM 0 HB THR A 49 -16.210 10.746 -1.508 1.00 0.00 H new ATOM 0 HG1 THR A 49 -18.243 10.063 -0.562 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.274 8.638 -2.219 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.498 8.520 -2.245 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.420 7.774 -0.918 1.00 0.00 H new ATOM 722 N ARG A 50 -13.410 10.586 -1.620 1.00 0.00 N ATOM 723 CA ARG A 50 -12.263 10.421 -2.504 1.00 0.00 C ATOM 724 C ARG A 50 -11.003 10.100 -1.706 1.00 0.00 C ATOM 725 O ARG A 50 -10.215 9.236 -2.093 1.00 0.00 O ATOM 726 CB ARG A 50 -12.045 11.689 -3.333 1.00 0.00 C ATOM 727 CG ARG A 50 -10.970 11.544 -4.397 1.00 0.00 C ATOM 728 CD ARG A 50 -10.464 12.899 -4.866 1.00 0.00 C ATOM 729 NE ARG A 50 -9.570 13.518 -3.890 1.00 0.00 N ATOM 730 CZ ARG A 50 -9.059 14.736 -4.031 1.00 0.00 C ATOM 731 NH1 ARG A 50 -9.353 15.462 -5.100 1.00 0.00 N ATOM 732 NH2 ARG A 50 -8.253 15.229 -3.100 1.00 0.00 N ATOM 0 H ARG A 50 -13.872 11.492 -1.693 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.470 9.587 -3.175 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.984 11.965 -3.813 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.775 12.507 -2.665 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -10.139 10.962 -3.999 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -11.370 10.990 -5.246 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.940 12.782 -5.814 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -11.312 13.559 -5.050 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.325 12.986 -3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.973 15.086 -5.817 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -8.959 16.397 -5.206 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.026 14.673 -2.276 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.861 16.164 -3.208 1.00 0.00 H new ATOM 746 N GLU A 51 -10.820 10.801 -0.592 1.00 0.00 N ATOM 747 CA GLU A 51 -9.655 10.590 0.260 1.00 0.00 C ATOM 748 C GLU A 51 -9.673 9.192 0.870 1.00 0.00 C ATOM 749 O GLU A 51 -8.624 8.580 1.082 1.00 0.00 O ATOM 750 CB GLU A 51 -9.609 11.642 1.370 1.00 0.00 C ATOM 751 CG GLU A 51 -8.942 12.941 0.949 1.00 0.00 C ATOM 752 CD GLU A 51 -9.200 14.072 1.928 1.00 0.00 C ATOM 753 OE1 GLU A 51 -10.377 14.304 2.269 1.00 0.00 O ATOM 754 OE2 GLU A 51 -8.221 14.723 2.350 1.00 0.00 O ATOM 0 H GLU A 51 -11.463 11.519 -0.258 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.763 10.686 -0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.626 11.855 1.699 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.076 11.231 2.227 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -7.868 12.781 0.859 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.305 13.229 -0.037 1.00 0.00 H new ATOM 761 N VAL A 52 -10.871 8.691 1.152 1.00 0.00 N ATOM 762 CA VAL A 52 -11.027 7.364 1.738 1.00 0.00 C ATOM 763 C VAL A 52 -10.668 6.275 0.734 1.00 0.00 C ATOM 764 O VAL A 52 -10.046 5.273 1.086 1.00 0.00 O ATOM 765 CB VAL A 52 -12.467 7.136 2.234 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.629 5.722 2.771 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.833 8.163 3.296 1.00 0.00 C ATOM 0 H VAL A 52 -11.748 9.184 0.984 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.346 7.310 2.587 1.00 0.00 H new ATOM 0 HB VAL A 52 -13.147 7.259 1.391 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.653 5.579 3.117 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.410 5.005 1.980 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.940 5.567 3.602 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.854 7.987 3.635 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -12.149 8.073 4.140 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.758 9.165 2.874 1.00 0.00 H new ATOM 777 N ARG A 53 -11.066 6.478 -0.518 1.00 0.00 N ATOM 778 CA ARG A 53 -10.787 5.511 -1.574 1.00 0.00 C ATOM 779 C ARG A 53 -9.317 5.562 -1.983 1.00 0.00 C ATOM 780 O ARG A 53 -8.694 4.529 -2.230 1.00 0.00 O ATOM 781 CB ARG A 53 -11.675 5.782 -2.790 1.00 0.00 C ATOM 782 CG ARG A 53 -13.039 5.116 -2.707 1.00 0.00 C ATOM 783 CD ARG A 53 -13.727 5.086 -4.063 1.00 0.00 C ATOM 784 NE ARG A 53 -14.920 4.245 -4.053 1.00 0.00 N ATOM 785 CZ ARG A 53 -15.715 4.084 -5.105 1.00 0.00 C ATOM 786 NH1 ARG A 53 -15.445 4.704 -6.245 1.00 0.00 N ATOM 787 NH2 ARG A 53 -16.783 3.301 -5.017 1.00 0.00 N ATOM 0 H ARG A 53 -11.582 7.302 -0.826 1.00 0.00 H new ATOM 0 HA ARG A 53 -11.005 4.515 -1.188 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.811 6.858 -2.898 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.164 5.434 -3.688 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.926 4.099 -2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.664 5.652 -1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.001 6.100 -4.353 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.030 4.717 -4.815 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.156 3.754 -3.191 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -14.625 5.307 -6.316 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.057 4.579 -7.051 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -16.994 2.822 -4.141 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -17.393 3.178 -5.825 1.00 0.00 H new ATOM 801 N LYS A 54 -8.770 6.770 -2.052 1.00 0.00 N ATOM 802 CA LYS A 54 -7.374 6.957 -2.430 1.00 0.00 C ATOM 803 C LYS A 54 -6.445 6.233 -1.461 1.00 0.00 C ATOM 804 O LYS A 54 -5.555 5.492 -1.878 1.00 0.00 O ATOM 805 CB LYS A 54 -7.029 8.448 -2.467 1.00 0.00 C ATOM 806 CG LYS A 54 -5.889 8.787 -3.412 1.00 0.00 C ATOM 807 CD LYS A 54 -6.380 8.945 -4.842 1.00 0.00 C ATOM 808 CE LYS A 54 -5.236 9.258 -5.793 1.00 0.00 C ATOM 809 NZ LYS A 54 -5.720 9.863 -7.064 1.00 0.00 N ATOM 0 H LYS A 54 -9.272 7.635 -1.851 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.234 6.533 -3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.915 9.010 -2.764 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.766 8.776 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.408 9.710 -3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.134 8.002 -3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.878 8.029 -5.160 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -7.121 9.743 -4.887 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.538 9.941 -5.309 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.686 8.343 -6.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.910 10.061 -7.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.366 9.201 -7.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.223 10.750 -6.857 1.00 0.00 H new ATOM 823 N TRP A 55 -6.661 6.450 -0.169 1.00 0.00 N ATOM 824 CA TRP A 55 -5.844 5.816 0.860 1.00 0.00 C ATOM 825 C TRP A 55 -5.668 4.329 0.574 1.00 0.00 C ATOM 826 O TRP A 55 -4.547 3.822 0.537 1.00 0.00 O ATOM 827 CB TRP A 55 -6.479 6.013 2.237 1.00 0.00 C ATOM 828 CG TRP A 55 -5.680 5.406 3.351 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.782 6.046 4.157 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.705 4.040 3.779 1.00 0.00 C ATOM 831 NE1 TRP A 55 -4.249 5.159 5.061 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.798 3.923 4.851 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.407 2.905 3.363 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.577 2.716 5.509 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.185 1.709 4.018 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.277 1.622 5.081 1.00 0.00 C ATOM 0 H TRP A 55 -7.395 7.060 0.191 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.861 6.287 0.851 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.599 7.080 2.425 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.477 5.575 2.235 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.528 7.094 4.093 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.556 5.385 5.774 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.110 2.962 2.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.877 2.646 6.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.721 0.825 3.705 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.127 0.672 5.572 1.00 0.00 H new ATOM 847 N PHE A 56 -6.783 3.633 0.374 1.00 0.00 N ATOM 848 CA PHE A 56 -6.751 2.202 0.093 1.00 0.00 C ATOM 849 C PHE A 56 -5.589 1.856 -0.834 1.00 0.00 C ATOM 850 O PHE A 56 -4.870 0.883 -0.608 1.00 0.00 O ATOM 851 CB PHE A 56 -8.072 1.756 -0.539 1.00 0.00 C ATOM 852 CG PHE A 56 -9.129 1.405 0.468 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.467 2.294 1.475 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.784 0.185 0.409 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.441 1.975 2.403 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.757 -0.139 1.335 1.00 0.00 C ATOM 857 CZ PHE A 56 -11.086 0.757 2.334 1.00 0.00 C ATOM 0 H PHE A 56 -7.719 4.037 0.401 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.610 1.674 1.036 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.445 2.553 -1.183 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.887 0.891 -1.176 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -8.964 3.248 1.536 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.531 -0.520 -0.369 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.697 2.679 3.181 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -11.260 -1.093 1.278 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.846 0.505 3.059 1.00 0.00 H new ATOM 867 N SER A 57 -5.412 2.659 -1.878 1.00 0.00 N ATOM 868 CA SER A 57 -4.341 2.436 -2.842 1.00 0.00 C ATOM 869 C SER A 57 -2.975 2.619 -2.188 1.00 0.00 C ATOM 870 O SER A 57 -2.017 1.921 -2.520 1.00 0.00 O ATOM 871 CB SER A 57 -4.484 3.393 -4.027 1.00 0.00 C ATOM 872 OG SER A 57 -5.466 2.934 -4.938 1.00 0.00 O ATOM 0 H SER A 57 -5.997 3.470 -2.078 1.00 0.00 H new ATOM 0 HA SER A 57 -4.418 1.410 -3.202 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.754 4.385 -3.666 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.526 3.489 -4.538 1.00 0.00 H new ATOM 0 HG SER A 57 -5.539 3.564 -5.685 1.00 0.00 H new ATOM 878 N ASP A 58 -2.894 3.562 -1.256 1.00 0.00 N ATOM 879 CA ASP A 58 -1.647 3.838 -0.552 1.00 0.00 C ATOM 880 C ASP A 58 -1.092 2.568 0.087 1.00 0.00 C ATOM 881 O ASP A 58 0.035 2.161 -0.196 1.00 0.00 O ATOM 882 CB ASP A 58 -1.865 4.909 0.516 1.00 0.00 C ATOM 883 CG ASP A 58 -2.373 6.213 -0.066 1.00 0.00 C ATOM 884 OD1 ASP A 58 -3.339 6.173 -0.857 1.00 0.00 O ATOM 885 OD2 ASP A 58 -1.807 7.273 0.271 1.00 0.00 O ATOM 0 H ASP A 58 -3.678 4.149 -0.970 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.922 4.205 -1.278 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -2.578 4.542 1.254 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -0.927 5.090 1.041 1.00 0.00 H new ATOM 890 N ARG A 59 -1.890 1.950 0.951 1.00 0.00 N ATOM 891 CA ARG A 59 -1.477 0.729 1.633 1.00 0.00 C ATOM 892 C ARG A 59 -0.944 -0.296 0.637 1.00 0.00 C ATOM 893 O ARG A 59 0.228 -0.670 0.682 1.00 0.00 O ATOM 894 CB ARG A 59 -2.651 0.134 2.414 1.00 0.00 C ATOM 895 CG ARG A 59 -2.228 -0.637 3.654 1.00 0.00 C ATOM 896 CD ARG A 59 -1.815 -2.059 3.312 1.00 0.00 C ATOM 897 NE ARG A 59 -0.446 -2.125 2.808 1.00 0.00 N ATOM 898 CZ ARG A 59 0.241 -3.256 2.691 1.00 0.00 C ATOM 899 NH1 ARG A 59 -0.312 -4.410 3.038 1.00 0.00 N ATOM 900 NH2 ARG A 59 1.482 -3.234 2.224 1.00 0.00 N ATOM 0 H ARG A 59 -2.826 2.274 1.195 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.678 0.984 2.329 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.325 0.938 2.709 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.214 -0.530 1.758 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.398 -0.122 4.138 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.051 -0.658 4.369 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.905 -2.686 4.199 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.497 -2.465 2.564 1.00 0.00 H new ATOM 0 HE ARG A 59 0.008 -1.255 2.530 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.267 -4.431 3.396 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.218 -5.277 2.947 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.910 -2.348 1.954 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.009 -4.103 2.135 1.00 0.00 H new ATOM 914 N ARG A 60 -1.813 -0.748 -0.262 1.00 0.00 N ATOM 915 CA ARG A 60 -1.430 -1.731 -1.268 1.00 0.00 C ATOM 916 C ARG A 60 -0.214 -1.256 -2.057 1.00 0.00 C ATOM 917 O ARG A 60 0.572 -2.063 -2.554 1.00 0.00 O ATOM 918 CB ARG A 60 -2.597 -1.998 -2.220 1.00 0.00 C ATOM 919 CG ARG A 60 -3.228 -0.734 -2.781 1.00 0.00 C ATOM 920 CD ARG A 60 -2.545 -0.292 -4.065 1.00 0.00 C ATOM 921 NE ARG A 60 -2.991 -1.070 -5.218 1.00 0.00 N ATOM 922 CZ ARG A 60 -2.660 -0.779 -6.471 1.00 0.00 C ATOM 923 NH1 ARG A 60 -1.885 0.264 -6.732 1.00 0.00 N ATOM 924 NH2 ARG A 60 -3.106 -1.534 -7.468 1.00 0.00 N ATOM 0 H ARG A 60 -2.787 -0.449 -0.314 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.169 -2.657 -0.755 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.246 -2.616 -3.046 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -3.360 -2.572 -1.694 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -4.287 -0.909 -2.973 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -3.166 0.064 -2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -2.750 0.764 -4.239 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.465 -0.394 -3.955 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.588 -1.880 -5.052 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.540 0.847 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.633 0.484 -7.696 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.703 -2.338 -7.272 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -2.852 -1.310 -8.430 1.00 0.00 H new ATOM 938 N TYR A 61 -0.066 0.060 -2.171 1.00 0.00 N ATOM 939 CA TYR A 61 1.052 0.643 -2.903 1.00 0.00 C ATOM 940 C TYR A 61 2.342 0.546 -2.094 1.00 0.00 C ATOM 941 O TYR A 61 3.417 0.300 -2.643 1.00 0.00 O ATOM 942 CB TYR A 61 0.759 2.105 -3.244 1.00 0.00 C ATOM 943 CG TYR A 61 1.846 2.765 -4.061 1.00 0.00 C ATOM 944 CD1 TYR A 61 1.940 2.552 -5.431 1.00 0.00 C ATOM 945 CD2 TYR A 61 2.778 3.606 -3.464 1.00 0.00 C ATOM 946 CE1 TYR A 61 2.931 3.153 -6.182 1.00 0.00 C ATOM 947 CE2 TYR A 61 3.772 4.212 -4.207 1.00 0.00 C ATOM 948 CZ TYR A 61 3.845 3.983 -5.565 1.00 0.00 C ATOM 949 OH TYR A 61 4.834 4.585 -6.310 1.00 0.00 O ATOM 0 H TYR A 61 -0.706 0.743 -1.766 1.00 0.00 H new ATOM 0 HA TYR A 61 1.181 0.080 -3.828 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -0.181 2.160 -3.793 1.00 0.00 H new ATOM 0 HB3 TYR A 61 0.621 2.665 -2.319 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.225 1.905 -5.917 1.00 0.00 H new ATOM 0 HD2 TYR A 61 2.724 3.789 -2.401 1.00 0.00 H new ATOM 0 HE1 TYR A 61 2.990 2.975 -7.246 1.00 0.00 H new ATOM 0 HE2 TYR A 61 4.489 4.862 -3.727 1.00 0.00 H new ATOM 0 HH TYR A 61 5.393 5.138 -5.725 1.00 0.00 H new