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= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 19 GLN : amide:sc= -1.86 K(o=-1.9,f=-0.31) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -161:sc= -0.0412 (180deg=-0.335) USER MOD Single : A 26 SER OG : rot -120:sc= -0.238 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.502 K(o=-0.5,f=-1.3) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -2.56 X(o=-2.6,f=-3!) USER MOD Single : A 42 THR OG1 : rot -2:sc= -0.24 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -57:sc= -0.0624 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0197 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 -2.328 7.664 13.579 1.00 0.00 N ATOM 219 CA HIS A 17 -3.008 6.415 13.255 1.00 0.00 C ATOM 220 C HIS A 17 -4.376 6.349 13.929 1.00 0.00 C ATOM 221 O HIS A 17 -4.881 5.266 14.222 1.00 0.00 O ATOM 222 CB HIS A 17 -2.156 5.220 13.685 1.00 0.00 C ATOM 223 CG HIS A 17 -1.688 5.299 15.105 1.00 0.00 C ATOM 224 ND1 HIS A 17 -0.405 5.662 15.456 1.00 0.00 N ATOM 225 CD2 HIS A 17 -2.341 5.059 16.266 1.00 0.00 C ATOM 226 CE1 HIS A 17 -0.288 5.641 16.772 1.00 0.00 C ATOM 227 NE2 HIS A 17 -1.449 5.279 17.288 1.00 0.00 N ATOM 0 HA HIS A 17 -3.153 6.379 12.175 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -2.734 4.305 13.552 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.289 5.148 13.029 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.371 4.752 16.370 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.605 5.879 17.331 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.651 5.179 18.283 1.00 0.00 H new ATOM 236 N GLU A 18 -4.966 7.515 14.172 1.00 0.00 N ATOM 237 CA GLU A 18 -6.274 7.589 14.813 1.00 0.00 C ATOM 238 C GLU A 18 -7.370 7.103 13.869 1.00 0.00 C ATOM 239 O GLU A 18 -8.322 6.448 14.292 1.00 0.00 O ATOM 240 CB GLU A 18 -6.568 9.021 15.261 1.00 0.00 C ATOM 241 CG GLU A 18 -7.801 9.144 16.141 1.00 0.00 C ATOM 242 CD GLU A 18 -7.755 10.361 17.043 1.00 0.00 C ATOM 243 OE1 GLU A 18 -7.206 10.252 18.159 1.00 0.00 O ATOM 244 OE2 GLU A 18 -8.267 11.424 16.633 1.00 0.00 O ATOM 0 H GLU A 18 -4.560 8.420 13.935 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.258 6.940 15.688 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.705 9.407 15.804 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.697 9.649 14.379 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.689 9.197 15.511 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.897 8.247 16.752 1.00 0.00 H new ATOM 251 N GLN A 19 -7.230 7.433 12.590 1.00 0.00 N ATOM 252 CA GLN A 19 -8.209 7.033 11.585 1.00 0.00 C ATOM 253 C GLN A 19 -7.641 5.952 10.672 1.00 0.00 C ATOM 254 O GLN A 19 -8.363 5.058 10.227 1.00 0.00 O ATOM 255 CB GLN A 19 -8.643 8.242 10.756 1.00 0.00 C ATOM 256 CG GLN A 19 -9.271 9.353 11.581 1.00 0.00 C ATOM 257 CD GLN A 19 -9.039 10.727 10.984 1.00 0.00 C ATOM 258 OE1 GLN A 19 -8.481 11.612 11.633 1.00 0.00 O ATOM 259 NE2 GLN A 19 -9.468 10.913 9.741 1.00 0.00 N ATOM 0 H GLN A 19 -6.448 7.976 12.224 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.078 6.626 12.102 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.776 8.639 10.227 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.356 7.916 9.999 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.343 9.175 11.667 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.862 9.326 12.591 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.925 10.151 9.240 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.340 11.818 9.287 1.00 0.00 H new ATOM 268 N LEU A 20 -6.345 6.038 10.396 1.00 0.00 N ATOM 269 CA LEU A 20 -5.679 5.067 9.535 1.00 0.00 C ATOM 270 C LEU A 20 -6.054 3.642 9.929 1.00 0.00 C ATOM 271 O LEU A 20 -6.329 2.802 9.073 1.00 0.00 O ATOM 272 CB LEU A 20 -4.161 5.246 9.608 1.00 0.00 C ATOM 273 CG LEU A 20 -3.373 4.799 8.377 1.00 0.00 C ATOM 274 CD1 LEU A 20 -2.110 5.631 8.221 1.00 0.00 C ATOM 275 CD2 LEU A 20 -3.029 3.319 8.473 1.00 0.00 C ATOM 0 H LEU A 20 -5.734 6.771 10.756 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.010 5.240 8.511 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.948 6.300 9.788 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.791 4.694 10.472 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.996 4.951 7.496 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.562 5.299 7.339 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.378 6.681 8.107 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.483 5.510 9.105 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.468 3.018 7.588 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.425 3.143 9.363 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.947 2.735 8.536 1.00 0.00 H new ATOM 287 N SER A 21 -6.065 3.378 11.232 1.00 0.00 N ATOM 288 CA SER A 21 -6.406 2.054 11.740 1.00 0.00 C ATOM 289 C SER A 21 -7.663 1.518 11.063 1.00 0.00 C ATOM 290 O SER A 21 -7.675 0.402 10.546 1.00 0.00 O ATOM 291 CB SER A 21 -6.610 2.104 13.256 1.00 0.00 C ATOM 292 OG SER A 21 -5.386 1.906 13.943 1.00 0.00 O ATOM 0 H SER A 21 -5.842 4.063 11.954 1.00 0.00 H new ATOM 0 HA SER A 21 -5.579 1.381 11.513 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.037 3.067 13.537 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.326 1.339 13.555 1.00 0.00 H new ATOM 0 HG SER A 21 -5.543 1.944 14.910 1.00 0.00 H new ATOM 298 N ALA A 22 -8.720 2.324 11.072 1.00 0.00 N ATOM 299 CA ALA A 22 -9.983 1.933 10.457 1.00 0.00 C ATOM 300 C ALA A 22 -9.775 1.477 9.017 1.00 0.00 C ATOM 301 O ALA A 22 -10.074 0.335 8.667 1.00 0.00 O ATOM 302 CB ALA A 22 -10.975 3.086 10.509 1.00 0.00 C ATOM 0 H ALA A 22 -8.727 3.251 11.498 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.388 1.093 11.022 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.913 2.780 10.046 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.156 3.364 11.547 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.567 3.941 9.971 1.00 0.00 H new ATOM 308 N LEU A 23 -9.261 2.376 8.185 1.00 0.00 N ATOM 309 CA LEU A 23 -9.013 2.067 6.781 1.00 0.00 C ATOM 310 C LEU A 23 -8.365 0.694 6.632 1.00 0.00 C ATOM 311 O LEU A 23 -8.814 -0.134 5.840 1.00 0.00 O ATOM 312 CB LEU A 23 -8.118 3.137 6.153 1.00 0.00 C ATOM 313 CG LEU A 23 -8.717 4.541 6.058 1.00 0.00 C ATOM 314 CD1 LEU A 23 -7.641 5.557 5.707 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.839 4.574 5.030 1.00 0.00 C ATOM 0 H LEU A 23 -9.008 3.325 8.458 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.972 2.054 6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.195 3.195 6.731 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.846 2.811 5.149 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.134 4.804 7.030 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.085 6.550 5.644 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.871 5.553 6.478 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.195 5.297 4.747 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.253 5.581 4.976 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.446 4.290 4.054 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.622 3.875 5.323 1.00 0.00 H new ATOM 327 N LYS A 24 -7.306 0.460 7.401 1.00 0.00 N ATOM 328 CA LYS A 24 -6.597 -0.814 7.359 1.00 0.00 C ATOM 329 C LYS A 24 -7.573 -1.984 7.450 1.00 0.00 C ATOM 330 O LYS A 24 -7.525 -2.909 6.641 1.00 0.00 O ATOM 331 CB LYS A 24 -5.581 -0.893 8.501 1.00 0.00 C ATOM 332 CG LYS A 24 -4.232 -0.286 8.157 1.00 0.00 C ATOM 333 CD LYS A 24 -3.105 -0.966 8.916 1.00 0.00 C ATOM 334 CE LYS A 24 -1.747 -0.620 8.325 1.00 0.00 C ATOM 335 NZ LYS A 24 -1.573 -1.190 6.961 1.00 0.00 N ATOM 0 H LYS A 24 -6.920 1.136 8.060 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.070 -0.877 6.407 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.988 -0.383 9.374 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.440 -1.937 8.779 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.055 -0.374 7.085 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.240 0.778 8.392 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.135 -0.663 9.963 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.249 -2.046 8.892 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.635 0.463 8.283 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.960 -0.996 8.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.561 -1.219 6.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.962 -2.154 6.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.074 -0.596 6.270 1.00 0.00 H new ATOM 349 N GLY A 25 -8.458 -1.934 8.442 1.00 0.00 N ATOM 350 CA GLY A 25 -9.432 -2.995 8.618 1.00 0.00 C ATOM 351 C GLY A 25 -10.235 -3.260 7.360 1.00 0.00 C ATOM 352 O GLY A 25 -10.377 -4.408 6.937 1.00 0.00 O ATOM 0 H GLY A 25 -8.517 -1.179 9.125 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.919 -3.909 8.917 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.110 -2.730 9.429 1.00 0.00 H new ATOM 356 N SER A 26 -10.762 -2.198 6.761 1.00 0.00 N ATOM 357 CA SER A 26 -11.561 -2.322 5.547 1.00 0.00 C ATOM 358 C SER A 26 -10.802 -3.099 4.475 1.00 0.00 C ATOM 359 O SER A 26 -11.213 -4.188 4.074 1.00 0.00 O ATOM 360 CB SER A 26 -11.940 -0.938 5.017 1.00 0.00 C ATOM 361 OG SER A 26 -12.547 -0.153 6.029 1.00 0.00 O ATOM 0 H SER A 26 -10.650 -1.241 7.096 1.00 0.00 H new ATOM 0 HA SER A 26 -12.470 -2.870 5.794 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.050 -0.431 4.644 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.623 -1.042 4.174 1.00 0.00 H new ATOM 0 HG SER A 26 -13.451 0.100 5.749 1.00 0.00 H new ATOM 367 N PHE A 27 -9.690 -2.532 4.017 1.00 0.00 N ATOM 368 CA PHE A 27 -8.873 -3.170 2.991 1.00 0.00 C ATOM 369 C PHE A 27 -8.855 -4.685 3.175 1.00 0.00 C ATOM 370 O PHE A 27 -9.193 -5.436 2.260 1.00 0.00 O ATOM 371 CB PHE A 27 -7.446 -2.622 3.033 1.00 0.00 C ATOM 372 CG PHE A 27 -6.624 -2.996 1.833 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.360 -4.326 1.545 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.115 -2.019 0.993 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.605 -4.674 0.441 1.00 0.00 C ATOM 376 CE2 PHE A 27 -5.360 -2.362 -0.114 1.00 0.00 C ATOM 377 CZ PHE A 27 -5.104 -3.690 -0.389 1.00 0.00 C ATOM 0 H PHE A 27 -9.334 -1.632 4.340 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.312 -2.945 2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.485 -1.536 3.112 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -6.951 -2.990 3.932 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.749 -5.099 2.191 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.310 -0.978 1.205 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.407 -5.714 0.227 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.971 -1.591 -0.763 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.513 -3.959 -1.252 1.00 0.00 H new ATOM 387 N CYS A 28 -8.456 -5.125 4.363 1.00 0.00 N ATOM 388 CA CYS A 28 -8.391 -6.549 4.668 1.00 0.00 C ATOM 389 C CYS A 28 -9.752 -7.210 4.476 1.00 0.00 C ATOM 390 O CYS A 28 -9.891 -8.156 3.700 1.00 0.00 O ATOM 391 CB CYS A 28 -7.905 -6.764 6.103 1.00 0.00 C ATOM 392 SG CYS A 28 -7.127 -8.372 6.386 1.00 0.00 S ATOM 0 H CYS A 28 -8.173 -4.516 5.131 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.683 -7.010 3.979 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.193 -5.978 6.356 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.751 -6.657 6.782 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.748 -8.458 7.626 1.00 0.00 H new ATOM 398 N ARG A 29 -10.755 -6.706 5.188 1.00 0.00 N ATOM 399 CA ARG A 29 -12.105 -7.249 5.097 1.00 0.00 C ATOM 400 C ARG A 29 -12.533 -7.401 3.640 1.00 0.00 C ATOM 401 O ARG A 29 -12.802 -8.508 3.176 1.00 0.00 O ATOM 402 CB ARG A 29 -13.092 -6.343 5.838 1.00 0.00 C ATOM 403 CG ARG A 29 -13.038 -6.492 7.349 1.00 0.00 C ATOM 404 CD ARG A 29 -13.788 -5.367 8.046 1.00 0.00 C ATOM 405 NE ARG A 29 -15.234 -5.568 8.012 1.00 0.00 N ATOM 406 CZ ARG A 29 -16.115 -4.597 8.219 1.00 0.00 C ATOM 407 NH1 ARG A 29 -15.701 -3.363 8.472 1.00 0.00 N ATOM 408 NH2 ARG A 29 -17.416 -4.858 8.171 1.00 0.00 N ATOM 0 H ARG A 29 -10.658 -5.923 5.834 1.00 0.00 H new ATOM 0 HA ARG A 29 -12.106 -8.235 5.562 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.887 -5.305 5.576 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -14.103 -6.564 5.495 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.469 -7.451 7.637 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.999 -6.497 7.678 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.456 -5.298 9.082 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.543 -4.418 7.569 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.586 -6.506 7.819 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.703 -3.157 8.508 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -16.381 -2.619 8.631 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.739 -5.805 7.975 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -18.092 -4.111 8.330 1.00 0.00 H new ATOM 422 N ASN A 30 -12.594 -6.282 2.926 1.00 0.00 N ATOM 423 CA ASN A 30 -12.991 -6.291 1.523 1.00 0.00 C ATOM 424 C ASN A 30 -11.876 -5.740 0.639 1.00 0.00 C ATOM 425 O ASN A 30 -11.386 -4.633 0.862 1.00 0.00 O ATOM 426 CB ASN A 30 -14.267 -5.471 1.327 1.00 0.00 C ATOM 427 CG ASN A 30 -14.899 -5.703 -0.032 1.00 0.00 C ATOM 428 OD1 ASN A 30 -14.733 -6.764 -0.633 1.00 0.00 O ATOM 429 ND2 ASN A 30 -15.631 -4.708 -0.522 1.00 0.00 N ATOM 0 H ASN A 30 -12.374 -5.357 3.296 1.00 0.00 H new ATOM 0 HA ASN A 30 -13.184 -7.324 1.232 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.984 -5.727 2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -14.036 -4.412 1.442 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -16.082 -4.807 -1.431 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -15.741 -3.846 0.011 1.00 0.00 H new ATOM 436 N GLN A 31 -11.483 -6.519 -0.363 1.00 0.00 N ATOM 437 CA GLN A 31 -10.426 -6.107 -1.280 1.00 0.00 C ATOM 438 C GLN A 31 -10.509 -4.612 -1.570 1.00 0.00 C ATOM 439 O GLN A 31 -9.592 -3.856 -1.252 1.00 0.00 O ATOM 440 CB GLN A 31 -10.519 -6.898 -2.586 1.00 0.00 C ATOM 441 CG GLN A 31 -10.052 -8.340 -2.458 1.00 0.00 C ATOM 442 CD GLN A 31 -10.650 -9.242 -3.519 1.00 0.00 C ATOM 443 OE1 GLN A 31 -10.606 -8.934 -4.710 1.00 0.00 O ATOM 444 NE2 GLN A 31 -11.212 -10.367 -3.091 1.00 0.00 N ATOM 0 H GLN A 31 -11.880 -7.438 -0.561 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.467 -6.313 -0.806 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -11.552 -6.889 -2.934 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.921 -6.397 -3.348 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.965 -8.374 -2.528 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.319 -8.719 -1.471 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.226 -10.583 -2.094 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.629 -11.015 -3.759 1.00 0.00 H new ATOM 453 N PHE A 32 -11.615 -4.193 -2.178 1.00 0.00 N ATOM 454 CA PHE A 32 -11.817 -2.788 -2.513 1.00 0.00 C ATOM 455 C PHE A 32 -13.206 -2.323 -2.090 1.00 0.00 C ATOM 456 O PHE A 32 -14.186 -3.065 -2.163 1.00 0.00 O ATOM 457 CB PHE A 32 -11.627 -2.567 -4.015 1.00 0.00 C ATOM 458 CG PHE A 32 -12.381 -3.551 -4.865 1.00 0.00 C ATOM 459 CD1 PHE A 32 -11.865 -4.812 -5.113 1.00 0.00 C ATOM 460 CD2 PHE A 32 -13.608 -3.213 -5.415 1.00 0.00 C ATOM 461 CE1 PHE A 32 -12.557 -5.718 -5.895 1.00 0.00 C ATOM 462 CE2 PHE A 32 -14.304 -4.115 -6.197 1.00 0.00 C ATOM 463 CZ PHE A 32 -13.778 -5.369 -6.437 1.00 0.00 C ATOM 0 H PHE A 32 -12.384 -4.806 -2.448 1.00 0.00 H new ATOM 0 HA PHE A 32 -11.076 -2.201 -1.971 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.949 -1.557 -4.269 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -10.565 -2.632 -4.253 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.911 -5.091 -4.691 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.024 -2.234 -5.230 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -12.143 -6.698 -6.082 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -15.259 -3.839 -6.620 1.00 0.00 H new ATOM 0 HZ PHE A 32 -14.321 -6.075 -7.048 1.00 0.00 H new ATOM 473 N PRO A 33 -13.296 -1.064 -1.638 1.00 0.00 N ATOM 474 CA PRO A 33 -14.561 -0.470 -1.194 1.00 0.00 C ATOM 475 C PRO A 33 -15.525 -0.227 -2.350 1.00 0.00 C ATOM 476 O PRO A 33 -15.136 0.291 -3.397 1.00 0.00 O ATOM 477 CB PRO A 33 -14.130 0.858 -0.568 1.00 0.00 C ATOM 478 CG PRO A 33 -12.842 1.193 -1.240 1.00 0.00 C ATOM 479 CD PRO A 33 -12.170 -0.122 -1.524 1.00 0.00 C ATOM 0 HA PRO A 33 -15.100 -1.124 -0.508 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.877 1.635 -0.734 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.001 0.764 0.510 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.015 1.750 -2.161 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.220 1.820 -0.601 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.584 -0.084 -2.442 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.488 -0.406 -0.722 1.00 0.00 H new ATOM 487 N GLY A 34 -16.785 -0.604 -2.155 1.00 0.00 N ATOM 488 CA GLY A 34 -17.784 -0.418 -3.191 1.00 0.00 C ATOM 489 C GLY A 34 -18.568 0.867 -3.015 1.00 0.00 C ATOM 490 O GLY A 34 -18.122 1.936 -3.433 1.00 0.00 O ATOM 0 H GLY A 34 -17.132 -1.035 -1.298 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -17.296 -0.412 -4.166 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.472 -1.264 -3.184 1.00 0.00 H new ATOM 494 N GLN A 35 -19.740 0.764 -2.398 1.00 0.00 N ATOM 495 CA GLN A 35 -20.589 1.928 -2.171 1.00 0.00 C ATOM 496 C GLN A 35 -20.817 2.153 -0.680 1.00 0.00 C ATOM 497 O GLN A 35 -20.663 3.267 -0.179 1.00 0.00 O ATOM 498 CB GLN A 35 -21.931 1.753 -2.883 1.00 0.00 C ATOM 499 CG GLN A 35 -22.693 0.510 -2.450 1.00 0.00 C ATOM 500 CD GLN A 35 -24.005 0.344 -3.190 1.00 0.00 C ATOM 501 OE1 GLN A 35 -24.090 -0.395 -4.171 1.00 0.00 O ATOM 502 NE2 GLN A 35 -25.041 1.032 -2.721 1.00 0.00 N ATOM 0 H GLN A 35 -20.124 -0.113 -2.046 1.00 0.00 H new ATOM 0 HA GLN A 35 -20.081 2.802 -2.578 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.549 2.631 -2.696 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -21.759 1.707 -3.958 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -22.072 -0.370 -2.618 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -22.888 0.563 -1.379 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -24.927 1.633 -1.905 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -25.950 0.959 -3.177 1.00 0.00 H new ATOM 511 N SER A 36 -21.186 1.088 0.025 1.00 0.00 N ATOM 512 CA SER A 36 -21.440 1.170 1.458 1.00 0.00 C ATOM 513 C SER A 36 -20.143 1.402 2.228 1.00 0.00 C ATOM 514 O SER A 36 -20.065 2.282 3.083 1.00 0.00 O ATOM 515 CB SER A 36 -22.117 -0.109 1.952 1.00 0.00 C ATOM 516 OG SER A 36 -22.716 0.087 3.221 1.00 0.00 O ATOM 0 H SER A 36 -21.316 0.158 -0.374 1.00 0.00 H new ATOM 0 HA SER A 36 -22.104 2.016 1.636 1.00 0.00 H new ATOM 0 HB2 SER A 36 -22.874 -0.424 1.234 1.00 0.00 H new ATOM 0 HB3 SER A 36 -21.383 -0.912 2.013 1.00 0.00 H new ATOM 0 HG SER A 36 -23.143 -0.745 3.513 1.00 0.00 H new ATOM 522 N GLU A 37 -19.127 0.604 1.915 1.00 0.00 N ATOM 523 CA GLU A 37 -17.832 0.721 2.576 1.00 0.00 C ATOM 524 C GLU A 37 -17.391 2.179 2.654 1.00 0.00 C ATOM 525 O GLU A 37 -17.124 2.702 3.737 1.00 0.00 O ATOM 526 CB GLU A 37 -16.778 -0.103 1.835 1.00 0.00 C ATOM 527 CG GLU A 37 -15.645 -0.586 2.724 1.00 0.00 C ATOM 528 CD GLU A 37 -16.142 -1.241 3.998 1.00 0.00 C ATOM 529 OE1 GLU A 37 -16.755 -2.326 3.906 1.00 0.00 O ATOM 530 OE2 GLU A 37 -15.919 -0.671 5.086 1.00 0.00 O ATOM 0 H GLU A 37 -19.175 -0.130 1.208 1.00 0.00 H new ATOM 0 HA GLU A 37 -17.936 0.336 3.590 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.261 -0.966 1.376 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.362 0.498 1.026 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -15.031 -1.296 2.170 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -15.004 0.258 2.980 1.00 0.00 H new ATOM 537 N VAL A 38 -17.317 2.832 1.499 1.00 0.00 N ATOM 538 CA VAL A 38 -16.909 4.229 1.434 1.00 0.00 C ATOM 539 C VAL A 38 -17.778 5.098 2.337 1.00 0.00 C ATOM 540 O VAL A 38 -17.294 5.685 3.304 1.00 0.00 O ATOM 541 CB VAL A 38 -16.983 4.771 -0.006 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.568 6.233 -0.048 1.00 0.00 C ATOM 543 CG2 VAL A 38 -16.115 3.935 -0.934 1.00 0.00 C ATOM 0 H VAL A 38 -17.535 2.414 0.594 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.875 4.272 1.777 1.00 0.00 H new ATOM 0 HB VAL A 38 -18.015 4.701 -0.350 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.627 6.599 -1.073 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -17.235 6.819 0.585 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.545 6.331 0.314 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -16.179 4.332 -1.947 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -15.080 3.971 -0.595 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.464 2.902 -0.926 1.00 0.00 H new ATOM 553 N GLU A 39 -19.066 5.174 2.014 1.00 0.00 N ATOM 554 CA GLU A 39 -20.003 5.971 2.796 1.00 0.00 C ATOM 555 C GLU A 39 -19.755 5.791 4.291 1.00 0.00 C ATOM 556 O GLU A 39 -19.829 6.747 5.065 1.00 0.00 O ATOM 557 CB GLU A 39 -21.444 5.585 2.456 1.00 0.00 C ATOM 558 CG GLU A 39 -21.899 6.070 1.090 1.00 0.00 C ATOM 559 CD GLU A 39 -23.264 5.536 0.707 1.00 0.00 C ATOM 560 OE1 GLU A 39 -24.257 5.922 1.358 1.00 0.00 O ATOM 561 OE2 GLU A 39 -23.340 4.731 -0.246 1.00 0.00 O ATOM 0 H GLU A 39 -19.483 4.694 1.217 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.847 7.020 2.543 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.540 4.500 2.497 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -22.109 5.993 3.217 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.925 7.160 1.086 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -21.170 5.765 0.339 1.00 0.00 H new ATOM 568 N HIS A 40 -19.461 4.558 4.692 1.00 0.00 N ATOM 569 CA HIS A 40 -19.201 4.251 6.094 1.00 0.00 C ATOM 570 C HIS A 40 -17.873 4.850 6.545 1.00 0.00 C ATOM 571 O HIS A 40 -17.827 5.654 7.477 1.00 0.00 O ATOM 572 CB HIS A 40 -19.193 2.738 6.314 1.00 0.00 C ATOM 573 CG HIS A 40 -18.735 2.334 7.681 1.00 0.00 C ATOM 574 ND1 HIS A 40 -19.351 2.762 8.838 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.716 1.534 8.074 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.730 2.244 9.883 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.734 1.495 9.446 1.00 0.00 N ATOM 0 H HIS A 40 -19.397 3.755 4.066 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.999 4.693 6.691 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.198 2.350 6.147 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.544 2.274 5.571 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.018 1.022 7.428 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.992 2.406 10.918 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -17.084 0.972 10.033 1.00 0.00 H new ATOM 586 N LEU A 41 -16.794 4.453 5.879 1.00 0.00 N ATOM 587 CA LEU A 41 -15.463 4.950 6.211 1.00 0.00 C ATOM 588 C LEU A 41 -15.453 6.474 6.281 1.00 0.00 C ATOM 589 O LEU A 41 -15.041 7.058 7.284 1.00 0.00 O ATOM 590 CB LEU A 41 -14.444 4.468 5.177 1.00 0.00 C ATOM 591 CG LEU A 41 -13.781 3.122 5.466 1.00 0.00 C ATOM 592 CD1 LEU A 41 -12.973 2.656 4.265 1.00 0.00 C ATOM 593 CD2 LEU A 41 -12.898 3.215 6.701 1.00 0.00 C ATOM 0 H LEU A 41 -16.815 3.788 5.106 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.189 4.558 7.191 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.941 4.405 4.209 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.663 5.223 5.086 1.00 0.00 H new ATOM 0 HG LEU A 41 -14.564 2.388 5.659 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -12.508 1.696 4.490 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -13.632 2.548 3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.199 3.390 4.040 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -12.435 2.247 6.891 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.122 3.963 6.538 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.504 3.502 7.561 1.00 0.00 H new ATOM 605 N THR A 42 -15.911 7.113 5.209 1.00 0.00 N ATOM 606 CA THR A 42 -15.955 8.569 5.149 1.00 0.00 C ATOM 607 C THR A 42 -16.359 9.163 6.493 1.00 0.00 C ATOM 608 O THR A 42 -15.954 10.272 6.841 1.00 0.00 O ATOM 609 CB THR A 42 -16.940 9.056 4.068 1.00 0.00 C ATOM 610 OG1 THR A 42 -18.206 8.408 4.231 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.396 8.776 2.675 1.00 0.00 C ATOM 0 H THR A 42 -16.257 6.645 4.371 1.00 0.00 H new ATOM 0 HA THR A 42 -14.950 8.906 4.894 1.00 0.00 H new ATOM 0 HB THR A 42 -17.067 10.133 4.181 1.00 0.00 H new ATOM 0 HG1 THR A 42 -18.153 7.768 4.971 1.00 0.00 H new ATOM 0 HG21 THR A 42 -17.108 9.128 1.929 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.447 9.295 2.544 1.00 0.00 H new ATOM 0 HG23 THR A 42 -16.243 7.704 2.553 1.00 0.00 H new ATOM 619 N LYS A 43 -17.161 8.418 7.247 1.00 0.00 N ATOM 620 CA LYS A 43 -17.619 8.870 8.555 1.00 0.00 C ATOM 621 C LYS A 43 -16.703 8.355 9.660 1.00 0.00 C ATOM 622 O LYS A 43 -16.378 9.081 10.600 1.00 0.00 O ATOM 623 CB LYS A 43 -19.054 8.399 8.807 1.00 0.00 C ATOM 624 CG LYS A 43 -20.079 9.064 7.905 1.00 0.00 C ATOM 625 CD LYS A 43 -21.484 8.563 8.196 1.00 0.00 C ATOM 626 CE LYS A 43 -22.527 9.346 7.414 1.00 0.00 C ATOM 627 NZ LYS A 43 -22.845 10.648 8.061 1.00 0.00 N ATOM 0 H LYS A 43 -17.507 7.498 6.974 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.594 9.960 8.564 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.103 7.319 8.665 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.315 8.596 9.847 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -20.041 10.144 8.043 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.830 8.867 6.862 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.555 7.506 7.941 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.688 8.648 9.263 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -22.164 9.523 6.402 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -23.437 8.752 7.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.560 11.151 7.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.215 10.479 9.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -21.982 11.226 8.121 1.00 0.00 H new ATOM 641 N VAL A 44 -16.287 7.098 9.540 1.00 0.00 N ATOM 642 CA VAL A 44 -15.405 6.488 10.528 1.00 0.00 C ATOM 643 C VAL A 44 -14.083 7.240 10.625 1.00 0.00 C ATOM 644 O VAL A 44 -13.446 7.268 11.678 1.00 0.00 O ATOM 645 CB VAL A 44 -15.119 5.012 10.188 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.402 4.328 11.343 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.410 4.285 9.846 1.00 0.00 C ATOM 0 H VAL A 44 -16.546 6.483 8.769 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.920 6.541 11.487 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.467 4.977 9.315 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -14.208 3.287 11.085 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.457 4.836 11.537 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -15.026 4.371 12.235 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -16.190 3.244 9.609 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -17.088 4.327 10.698 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.879 4.762 8.985 1.00 0.00 H new ATOM 657 N THR A 45 -13.675 7.854 9.517 1.00 0.00 N ATOM 658 CA THR A 45 -12.429 8.608 9.477 1.00 0.00 C ATOM 659 C THR A 45 -12.692 10.096 9.283 1.00 0.00 C ATOM 660 O THR A 45 -12.082 10.936 9.943 1.00 0.00 O ATOM 661 CB THR A 45 -11.507 8.109 8.348 1.00 0.00 C ATOM 662 OG1 THR A 45 -12.046 8.484 7.075 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.344 6.598 8.410 1.00 0.00 C ATOM 0 H THR A 45 -14.190 7.843 8.637 1.00 0.00 H new ATOM 0 HA THR A 45 -11.935 8.452 10.436 1.00 0.00 H new ATOM 0 HB THR A 45 -10.528 8.569 8.478 1.00 0.00 H new ATOM 0 HG1 THR A 45 -12.953 8.124 6.985 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.689 6.269 7.603 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.907 6.318 9.369 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.319 6.122 8.303 1.00 0.00 H new ATOM 671 N GLY A 46 -13.607 10.416 8.372 1.00 0.00 N ATOM 672 CA GLY A 46 -13.936 11.804 8.107 1.00 0.00 C ATOM 673 C GLY A 46 -13.278 12.326 6.844 1.00 0.00 C ATOM 674 O GLY A 46 -13.682 13.357 6.305 1.00 0.00 O ATOM 0 H GLY A 46 -14.126 9.738 7.813 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.018 11.907 8.019 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.626 12.416 8.954 1.00 0.00 H new ATOM 678 N LEU A 47 -12.262 11.613 6.371 1.00 0.00 N ATOM 679 CA LEU A 47 -11.546 12.009 5.163 1.00 0.00 C ATOM 680 C LEU A 47 -12.490 12.070 3.966 1.00 0.00 C ATOM 681 O LEU A 47 -13.430 11.283 3.863 1.00 0.00 O ATOM 682 CB LEU A 47 -10.405 11.032 4.879 1.00 0.00 C ATOM 683 CG LEU A 47 -9.421 10.797 6.026 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.735 9.448 5.873 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.392 11.917 6.085 1.00 0.00 C ATOM 0 H LEU A 47 -11.915 10.758 6.805 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.131 13.004 5.326 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -10.837 10.072 4.595 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.847 11.397 4.017 1.00 0.00 H new ATOM 0 HG LEU A 47 -9.979 10.794 6.962 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -8.039 9.298 6.698 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.484 8.656 5.882 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.190 9.422 4.929 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.700 11.733 6.907 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -7.839 11.953 5.146 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -8.899 12.869 6.244 1.00 0.00 H new ATOM 697 N SER A 48 -12.229 13.008 3.060 1.00 0.00 N ATOM 698 CA SER A 48 -13.055 13.172 1.870 1.00 0.00 C ATOM 699 C SER A 48 -13.285 11.830 1.180 1.00 0.00 C ATOM 700 O SER A 48 -12.423 10.952 1.200 1.00 0.00 O ATOM 701 CB SER A 48 -12.397 14.152 0.897 1.00 0.00 C ATOM 702 OG SER A 48 -12.303 15.447 1.466 1.00 0.00 O ATOM 0 H SER A 48 -11.452 13.665 3.128 1.00 0.00 H new ATOM 0 HA SER A 48 -14.020 13.572 2.180 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.402 13.794 0.632 1.00 0.00 H new ATOM 0 HB3 SER A 48 -12.975 14.197 -0.026 1.00 0.00 H new ATOM 0 HG SER A 48 -11.878 16.055 0.826 1.00 0.00 H new ATOM 708 N THR A 49 -14.456 11.680 0.567 1.00 0.00 N ATOM 709 CA THR A 49 -14.802 10.447 -0.128 1.00 0.00 C ATOM 710 C THR A 49 -13.663 9.988 -1.032 1.00 0.00 C ATOM 711 O THR A 49 -13.305 8.809 -1.045 1.00 0.00 O ATOM 712 CB THR A 49 -16.076 10.619 -0.975 1.00 0.00 C ATOM 713 OG1 THR A 49 -17.071 11.327 -0.227 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.626 9.267 -1.406 1.00 0.00 C ATOM 0 H THR A 49 -15.180 12.398 0.538 1.00 0.00 H new ATOM 0 HA THR A 49 -14.982 9.692 0.637 1.00 0.00 H new ATOM 0 HB THR A 49 -15.818 11.190 -1.867 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.877 11.433 -0.774 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.526 9.414 -2.003 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.878 8.743 -2.000 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.869 8.675 -0.524 1.00 0.00 H new ATOM 722 N ARG A 50 -13.097 10.924 -1.785 1.00 0.00 N ATOM 723 CA ARG A 50 -11.998 10.616 -2.692 1.00 0.00 C ATOM 724 C ARG A 50 -10.741 10.236 -1.915 1.00 0.00 C ATOM 725 O ARG A 50 -9.952 9.404 -2.360 1.00 0.00 O ATOM 726 CB ARG A 50 -11.707 11.811 -3.601 1.00 0.00 C ATOM 727 CG ARG A 50 -11.206 13.037 -2.854 1.00 0.00 C ATOM 728 CD ARG A 50 -10.375 13.937 -3.754 1.00 0.00 C ATOM 729 NE ARG A 50 -11.209 14.825 -4.560 1.00 0.00 N ATOM 730 CZ ARG A 50 -10.721 15.740 -5.390 1.00 0.00 C ATOM 731 NH1 ARG A 50 -9.409 15.886 -5.522 1.00 0.00 N ATOM 732 NH2 ARG A 50 -11.543 16.510 -6.090 1.00 0.00 N ATOM 0 H ARG A 50 -13.381 11.904 -1.785 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.296 9.766 -3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -10.964 11.520 -4.343 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -12.615 12.073 -4.144 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -12.055 13.597 -2.461 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.608 12.724 -1.999 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.696 14.532 -3.144 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.759 13.323 -4.411 1.00 0.00 H new ATOM 0 HE ARG A 50 -12.222 14.738 -4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.774 15.295 -4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.036 16.589 -6.160 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -12.552 16.400 -5.992 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.166 17.212 -6.727 1.00 0.00 H new ATOM 746 N GLU A 51 -10.563 10.853 -0.750 1.00 0.00 N ATOM 747 CA GLU A 51 -9.401 10.580 0.088 1.00 0.00 C ATOM 748 C GLU A 51 -9.440 9.150 0.622 1.00 0.00 C ATOM 749 O GLU A 51 -8.415 8.471 0.680 1.00 0.00 O ATOM 750 CB GLU A 51 -9.342 11.570 1.252 1.00 0.00 C ATOM 751 CG GLU A 51 -8.680 12.891 0.895 1.00 0.00 C ATOM 752 CD GLU A 51 -8.197 13.650 2.116 1.00 0.00 C ATOM 753 OE1 GLU A 51 -7.284 13.149 2.803 1.00 0.00 O ATOM 754 OE2 GLU A 51 -8.733 14.746 2.383 1.00 0.00 O ATOM 0 H GLU A 51 -11.208 11.544 -0.366 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.507 10.696 -0.524 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.355 11.764 1.604 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.799 11.113 2.079 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -7.836 12.703 0.232 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.387 13.510 0.343 1.00 0.00 H new ATOM 761 N VAL A 52 -10.629 8.703 1.012 1.00 0.00 N ATOM 762 CA VAL A 52 -10.803 7.355 1.542 1.00 0.00 C ATOM 763 C VAL A 52 -10.430 6.305 0.503 1.00 0.00 C ATOM 764 O VAL A 52 -9.779 5.308 0.817 1.00 0.00 O ATOM 765 CB VAL A 52 -12.252 7.115 2.003 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.433 5.680 2.472 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.632 8.096 3.101 1.00 0.00 C ATOM 0 H VAL A 52 -11.486 9.254 0.971 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.138 7.264 2.401 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.916 7.281 1.155 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.463 5.530 2.794 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.206 4.998 1.653 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.760 5.482 3.306 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.660 7.911 3.414 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.964 7.966 3.952 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.545 9.115 2.724 1.00 0.00 H new ATOM 777 N ARG A 53 -10.847 6.534 -0.738 1.00 0.00 N ATOM 778 CA ARG A 53 -10.558 5.606 -1.826 1.00 0.00 C ATOM 779 C ARG A 53 -9.110 5.740 -2.284 1.00 0.00 C ATOM 780 O ARG A 53 -8.445 4.747 -2.579 1.00 0.00 O ATOM 781 CB ARG A 53 -11.502 5.856 -3.003 1.00 0.00 C ATOM 782 CG ARG A 53 -12.895 5.283 -2.800 1.00 0.00 C ATOM 783 CD ARG A 53 -13.832 5.679 -3.931 1.00 0.00 C ATOM 784 NE ARG A 53 -13.674 4.817 -5.099 1.00 0.00 N ATOM 785 CZ ARG A 53 -12.754 5.012 -6.037 1.00 0.00 C ATOM 786 NH1 ARG A 53 -11.913 6.032 -5.945 1.00 0.00 N ATOM 787 NH2 ARG A 53 -12.673 4.183 -7.070 1.00 0.00 N ATOM 0 H ARG A 53 -11.386 7.354 -1.016 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.712 4.592 -1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.581 6.930 -3.172 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.068 5.423 -3.904 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.837 4.196 -2.738 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.299 5.635 -1.851 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.863 5.630 -3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.640 6.714 -4.215 1.00 0.00 H new ATOM 0 HE ARG A 53 -14.305 4.022 -5.200 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.971 6.671 -5.152 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -11.208 6.178 -6.667 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -13.317 3.396 -7.144 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -11.966 4.333 -7.790 1.00 0.00 H new ATOM 801 N LYS A 54 -8.625 6.976 -2.343 1.00 0.00 N ATOM 802 CA LYS A 54 -7.254 7.243 -2.764 1.00 0.00 C ATOM 803 C LYS A 54 -6.256 6.589 -1.813 1.00 0.00 C ATOM 804 O LYS A 54 -5.283 5.973 -2.247 1.00 0.00 O ATOM 805 CB LYS A 54 -7.003 8.750 -2.829 1.00 0.00 C ATOM 806 CG LYS A 54 -5.592 9.114 -3.259 1.00 0.00 C ATOM 807 CD LYS A 54 -4.658 9.232 -2.066 1.00 0.00 C ATOM 808 CE LYS A 54 -4.710 10.625 -1.455 1.00 0.00 C ATOM 809 NZ LYS A 54 -4.255 10.626 -0.037 1.00 0.00 N ATOM 0 H LYS A 54 -9.162 7.810 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.115 6.816 -3.757 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.713 9.198 -3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -7.199 9.185 -1.849 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.213 8.357 -3.945 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.609 10.058 -3.804 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.932 8.493 -1.313 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.638 9.008 -2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.084 11.301 -2.038 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.729 11.008 -1.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.305 11.593 0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.868 10.001 0.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.274 10.285 0.013 1.00 0.00 H new ATOM 823 N TRP A 55 -6.505 6.727 -0.516 1.00 0.00 N ATOM 824 CA TRP A 55 -5.628 6.149 0.496 1.00 0.00 C ATOM 825 C TRP A 55 -5.371 4.673 0.215 1.00 0.00 C ATOM 826 O TRP A 55 -4.223 4.233 0.155 1.00 0.00 O ATOM 827 CB TRP A 55 -6.241 6.317 1.887 1.00 0.00 C ATOM 828 CG TRP A 55 -5.423 5.690 2.976 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.481 6.305 3.751 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.473 4.326 3.407 1.00 0.00 C ATOM 831 NE1 TRP A 55 -3.943 5.405 4.639 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.535 4.184 4.449 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.220 3.211 3.018 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.326 2.972 5.102 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.011 2.010 3.666 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.071 1.897 4.699 1.00 0.00 C ATOM 0 H TRP A 55 -7.306 7.234 -0.140 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.675 6.677 0.460 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.360 7.380 2.098 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.238 5.877 1.892 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.200 7.345 3.677 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.220 5.612 5.328 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.948 3.287 2.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.602 2.883 5.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.582 1.142 3.371 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.932 0.943 5.186 1.00 0.00 H new ATOM 847 N PHE A 56 -6.447 3.912 0.041 1.00 0.00 N ATOM 848 CA PHE A 56 -6.337 2.484 -0.233 1.00 0.00 C ATOM 849 C PHE A 56 -5.180 2.200 -1.187 1.00 0.00 C ATOM 850 O PHE A 56 -4.314 1.374 -0.900 1.00 0.00 O ATOM 851 CB PHE A 56 -7.644 1.956 -0.829 1.00 0.00 C ATOM 852 CG PHE A 56 -8.654 1.550 0.207 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.069 2.448 1.177 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.188 0.272 0.210 1.00 0.00 C ATOM 855 CE1 PHE A 56 -9.998 2.078 2.132 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.117 -0.104 1.161 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.522 0.800 2.124 1.00 0.00 C ATOM 0 H PHE A 56 -7.405 4.261 0.085 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.142 1.973 0.710 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.079 2.724 -1.468 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.424 1.099 -1.466 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -8.662 3.448 1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -8.874 -0.439 -0.540 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.313 2.787 2.883 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.526 -1.103 1.152 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.247 0.508 2.869 1.00 0.00 H new ATOM 867 N SER A 57 -5.172 2.893 -2.321 1.00 0.00 N ATOM 868 CA SER A 57 -4.125 2.713 -3.319 1.00 0.00 C ATOM 869 C SER A 57 -2.744 2.879 -2.693 1.00 0.00 C ATOM 870 O SER A 57 -1.808 2.152 -3.026 1.00 0.00 O ATOM 871 CB SER A 57 -4.303 3.715 -4.462 1.00 0.00 C ATOM 872 OG SER A 57 -5.450 3.410 -5.236 1.00 0.00 O ATOM 0 H SER A 57 -5.879 3.584 -2.571 1.00 0.00 H new ATOM 0 HA SER A 57 -4.206 1.701 -3.716 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.393 4.722 -4.056 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.418 3.706 -5.099 1.00 0.00 H new ATOM 0 HG SER A 57 -5.541 4.066 -5.958 1.00 0.00 H new ATOM 878 N ASP A 58 -2.624 3.840 -1.784 1.00 0.00 N ATOM 879 CA ASP A 58 -1.359 4.101 -1.108 1.00 0.00 C ATOM 880 C ASP A 58 -0.905 2.882 -0.313 1.00 0.00 C ATOM 881 O ASP A 58 0.209 2.389 -0.493 1.00 0.00 O ATOM 882 CB ASP A 58 -1.492 5.310 -0.181 1.00 0.00 C ATOM 883 CG ASP A 58 -0.186 6.064 -0.022 1.00 0.00 C ATOM 884 OD1 ASP A 58 0.646 5.642 0.807 1.00 0.00 O ATOM 885 OD2 ASP A 58 0.003 7.077 -0.728 1.00 0.00 O ATOM 0 H ASP A 58 -3.388 4.452 -1.498 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.607 4.316 -1.868 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -2.252 5.985 -0.575 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -1.838 4.977 0.798 1.00 0.00 H new ATOM 890 N ARG A 59 -1.775 2.398 0.568 1.00 0.00 N ATOM 891 CA ARG A 59 -1.463 1.238 1.393 1.00 0.00 C ATOM 892 C ARG A 59 -0.898 0.104 0.544 1.00 0.00 C ATOM 893 O ARG A 59 0.221 -0.359 0.772 1.00 0.00 O ATOM 894 CB ARG A 59 -2.714 0.760 2.133 1.00 0.00 C ATOM 895 CG ARG A 59 -2.416 0.102 3.472 1.00 0.00 C ATOM 896 CD ARG A 59 -1.890 -1.313 3.292 1.00 0.00 C ATOM 897 NE ARG A 59 -2.971 -2.291 3.207 1.00 0.00 N ATOM 898 CZ ARG A 59 -2.807 -3.590 3.436 1.00 0.00 C ATOM 899 NH1 ARG A 59 -1.612 -4.062 3.762 1.00 0.00 N ATOM 900 NH2 ARG A 59 -3.840 -4.417 3.340 1.00 0.00 N ATOM 0 H ARG A 59 -2.702 2.792 0.728 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.709 1.534 2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.377 1.610 2.295 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.251 0.052 1.502 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.683 0.697 4.016 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.322 0.080 4.078 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.284 -1.362 2.387 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.237 -1.566 4.127 1.00 0.00 H new ATOM 0 HE ARG A 59 -3.903 -1.959 2.958 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.816 -3.428 3.837 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.488 -5.059 3.937 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -4.761 -4.056 3.090 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -3.713 -5.414 3.516 1.00 0.00 H new ATOM 914 N ARG A 60 -1.678 -0.341 -0.436 1.00 0.00 N ATOM 915 CA ARG A 60 -1.256 -1.422 -1.319 1.00 0.00 C ATOM 916 C ARG A 60 0.001 -1.034 -2.092 1.00 0.00 C ATOM 917 O ARG A 60 0.930 -1.830 -2.226 1.00 0.00 O ATOM 918 CB ARG A 60 -2.378 -1.779 -2.294 1.00 0.00 C ATOM 919 CG ARG A 60 -2.768 -0.638 -3.220 1.00 0.00 C ATOM 920 CD ARG A 60 -3.900 -1.038 -4.153 1.00 0.00 C ATOM 921 NE ARG A 60 -3.478 -2.041 -5.126 1.00 0.00 N ATOM 922 CZ ARG A 60 -3.469 -3.347 -4.881 1.00 0.00 C ATOM 923 NH1 ARG A 60 -3.858 -3.804 -3.699 1.00 0.00 N ATOM 924 NH2 ARG A 60 -3.072 -4.197 -5.818 1.00 0.00 N ATOM 0 H ARG A 60 -2.606 0.031 -0.639 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.028 -2.292 -0.704 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.067 -2.633 -2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -3.255 -2.091 -1.727 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.072 0.225 -2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.902 -0.333 -3.807 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.732 -1.429 -3.567 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.266 -0.156 -4.678 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.173 -1.721 -6.045 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.165 -3.153 -2.976 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.851 -4.807 -3.512 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.773 -3.849 -6.729 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.066 -5.199 -5.628 1.00 0.00 H new ATOM 938 N TYR A 61 0.021 0.194 -2.599 1.00 0.00 N ATOM 939 CA TYR A 61 1.162 0.687 -3.361 1.00 0.00 C ATOM 940 C TYR A 61 2.436 0.648 -2.523 1.00 0.00 C ATOM 941 O TYR A 61 3.526 0.400 -3.038 1.00 0.00 O ATOM 942 CB TYR A 61 0.900 2.114 -3.845 1.00 0.00 C ATOM 943 CG TYR A 61 1.953 2.633 -4.799 1.00 0.00 C ATOM 944 CD1 TYR A 61 2.018 2.175 -6.109 1.00 0.00 C ATOM 945 CD2 TYR A 61 2.882 3.581 -4.389 1.00 0.00 C ATOM 946 CE1 TYR A 61 2.978 2.646 -6.983 1.00 0.00 C ATOM 947 CE2 TYR A 61 3.845 4.058 -5.257 1.00 0.00 C ATOM 948 CZ TYR A 61 3.889 3.587 -6.552 1.00 0.00 C ATOM 949 OH TYR A 61 4.848 4.060 -7.420 1.00 0.00 O ATOM 0 H TYR A 61 -0.740 0.866 -2.496 1.00 0.00 H new ATOM 0 HA TYR A 61 1.298 0.036 -4.225 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -0.072 2.149 -4.336 1.00 0.00 H new ATOM 0 HB3 TYR A 61 0.845 2.777 -2.982 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.306 1.438 -6.450 1.00 0.00 H new ATOM 0 HD2 TYR A 61 2.851 3.951 -3.375 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.015 2.279 -7.998 1.00 0.00 H new ATOM 0 HE2 TYR A 61 4.559 4.796 -4.923 1.00 0.00 H new ATOM 0 HH TYR A 61 5.410 4.718 -6.960 1.00 0.00 H new