USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 414 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 50 CYS SG : rot 80:sc= 0.106 USER MOD Set 1.2: A 53 CYS SG : rot -54:sc= -1.3 USER MOD Set 1.3: A 66 HIS : no HD1:sc= -4.32! K(o=-6.8!,f=-5.8) USER MOD Set 1.4: A 70 CYS SG : rot 172:sc= -1.26 USER MOD Set 2.1: A 18 CYS SG : rot 170:sc= 0.128 USER MOD Set 2.2: A 21 CYS SG : rot -43:sc= -0.375 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -1.91 K(o=-6.5,f=-9.1) USER MOD Set 2.4: A 39 HIS : no HE2:sc= -4.35! C(o=-6.5!,f=-5.8!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.627 X(o=-0.63,f=-0.85) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 163:sc= -0.021 (180deg=-0.261) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 MET CE :methyl -147:sc= -0.18 (180deg=-1.6) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.396 X(o=-0.4,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 158:sc= 0.943 (180deg=0.485) USER MOD Single : A 55 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.051) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.01 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -0.444 X(o=-0.44,f=-0.2) USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.02 USER MOD Single : A 63 MET CE :methyl 145:sc= -0.594 (180deg=-1.96!) USER MOD Single : A 69 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -16.401 2.863 3.942 1.00 0.00 N ATOM 194 CA TYR A 16 -15.483 3.619 3.097 1.00 0.00 C ATOM 195 C TYR A 16 -15.985 3.671 1.657 1.00 0.00 C ATOM 196 O TYR A 16 -15.869 2.698 0.912 1.00 0.00 O ATOM 197 CB TYR A 16 -14.087 2.995 3.140 1.00 0.00 C ATOM 198 CG TYR A 16 -13.543 2.825 4.541 1.00 0.00 C ATOM 199 CD1 TYR A 16 -13.948 1.764 5.341 1.00 0.00 C ATOM 200 CD2 TYR A 16 -12.621 3.725 5.063 1.00 0.00 C ATOM 201 CE1 TYR A 16 -13.454 1.606 6.621 1.00 0.00 C ATOM 202 CE2 TYR A 16 -12.121 3.573 6.341 1.00 0.00 C ATOM 203 CZ TYR A 16 -12.540 2.513 7.117 1.00 0.00 C ATOM 204 OH TYR A 16 -12.044 2.358 8.391 1.00 0.00 O ATOM 0 HA TYR A 16 -15.431 4.638 3.481 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -14.118 2.022 2.651 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -13.401 3.619 2.566 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -14.661 1.051 4.955 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.290 4.557 4.459 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.781 0.777 7.231 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.405 4.281 6.731 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.411 3.080 8.586 1.00 0.00 H new ATOM 214 N ALA A 17 -16.543 4.814 1.274 1.00 0.00 N ATOM 215 CA ALA A 17 -17.061 4.996 -0.077 1.00 0.00 C ATOM 216 C ALA A 17 -16.244 6.030 -0.843 1.00 0.00 C ATOM 217 O ALA A 17 -16.080 7.164 -0.393 1.00 0.00 O ATOM 218 CB ALA A 17 -18.525 5.406 -0.030 1.00 0.00 C ATOM 0 H ALA A 17 -16.648 5.628 1.880 1.00 0.00 H new ATOM 0 HA ALA A 17 -16.979 4.045 -0.603 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -18.899 5.538 -1.045 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -19.104 4.631 0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -18.623 6.343 0.518 1.00 0.00 H new ATOM 224 N CYS A 18 -15.733 5.633 -2.004 1.00 0.00 N ATOM 225 CA CYS A 18 -14.932 6.525 -2.833 1.00 0.00 C ATOM 226 C CYS A 18 -15.740 7.749 -3.253 1.00 0.00 C ATOM 227 O CYS A 18 -16.963 7.686 -3.377 1.00 0.00 O ATOM 228 CB CYS A 18 -14.426 5.785 -4.073 1.00 0.00 C ATOM 229 SG CYS A 18 -13.080 6.642 -4.952 1.00 0.00 S ATOM 0 H CYS A 18 -15.860 4.698 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.078 6.859 -2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.079 4.795 -3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.259 5.638 -4.761 1.00 0.00 H new ATOM 0 HG CYS A 18 -12.576 5.850 -5.852 1.00 0.00 H new ATOM 234 N SER A 19 -15.047 8.863 -3.469 1.00 0.00 N ATOM 235 CA SER A 19 -15.700 10.103 -3.871 1.00 0.00 C ATOM 236 C SER A 19 -15.696 10.252 -5.390 1.00 0.00 C ATOM 237 O SER A 19 -16.663 10.733 -5.981 1.00 0.00 O ATOM 238 CB SER A 19 -15.002 11.303 -3.228 1.00 0.00 C ATOM 239 OG SER A 19 -15.325 11.404 -1.852 1.00 0.00 O ATOM 0 H SER A 19 -14.034 8.932 -3.372 1.00 0.00 H new ATOM 0 HA SER A 19 -16.735 10.067 -3.530 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.923 11.206 -3.345 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.297 12.218 -3.742 1.00 0.00 H new ATOM 0 HG SER A 19 -14.865 12.178 -1.464 1.00 0.00 H new ATOM 245 N HIS A 20 -14.599 9.836 -6.016 1.00 0.00 N ATOM 246 CA HIS A 20 -14.468 9.922 -7.466 1.00 0.00 C ATOM 247 C HIS A 20 -15.524 9.066 -8.159 1.00 0.00 C ATOM 248 O HIS A 20 -16.171 9.509 -9.108 1.00 0.00 O ATOM 249 CB HIS A 20 -13.070 9.478 -7.899 1.00 0.00 C ATOM 250 CG HIS A 20 -12.045 10.566 -7.822 1.00 0.00 C ATOM 251 ND1 HIS A 20 -11.838 11.327 -6.691 1.00 0.00 N ATOM 252 CD2 HIS A 20 -11.164 11.020 -8.745 1.00 0.00 C ATOM 253 CE1 HIS A 20 -10.876 12.202 -6.921 1.00 0.00 C ATOM 254 NE2 HIS A 20 -10.450 12.036 -8.160 1.00 0.00 N ATOM 0 H HIS A 20 -13.789 9.436 -5.542 1.00 0.00 H new ATOM 0 HA HIS A 20 -14.619 10.961 -7.759 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -12.752 8.645 -7.272 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -13.117 9.106 -8.923 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -11.045 10.651 -9.753 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -10.501 12.929 -6.216 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -9.710 12.575 -8.609 1.00 0.00 H new ATOM 262 N CYS A 21 -15.693 7.839 -7.678 1.00 0.00 N ATOM 263 CA CYS A 21 -16.670 6.921 -8.251 1.00 0.00 C ATOM 264 C CYS A 21 -17.677 6.470 -7.196 1.00 0.00 C ATOM 265 O CYS A 21 -17.634 6.918 -6.050 1.00 0.00 O ATOM 266 CB CYS A 21 -15.965 5.704 -8.852 1.00 0.00 C ATOM 267 SG CYS A 21 -15.100 4.666 -7.629 1.00 0.00 S ATOM 0 H CYS A 21 -15.166 7.457 -6.893 1.00 0.00 H new ATOM 0 HA CYS A 21 -17.208 7.447 -9.039 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.701 5.093 -9.376 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -15.246 6.045 -9.597 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.461 5.426 -6.790 1.00 0.00 H new ATOM 272 N ASP A 22 -18.581 5.581 -7.592 1.00 0.00 N ATOM 273 CA ASP A 22 -19.598 5.067 -6.681 1.00 0.00 C ATOM 274 C ASP A 22 -19.217 3.683 -6.166 1.00 0.00 C ATOM 275 O ASP A 22 -20.006 2.741 -6.242 1.00 0.00 O ATOM 276 CB ASP A 22 -20.956 5.009 -7.381 1.00 0.00 C ATOM 277 CG ASP A 22 -22.090 4.708 -6.421 1.00 0.00 C ATOM 278 OD1 ASP A 22 -22.286 5.493 -5.469 1.00 0.00 O ATOM 279 OD2 ASP A 22 -22.782 3.688 -6.621 1.00 0.00 O ATOM 0 H ASP A 22 -18.631 5.201 -8.537 1.00 0.00 H new ATOM 0 HA ASP A 22 -19.665 5.745 -5.830 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.147 5.961 -7.877 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -20.929 4.245 -8.158 1.00 0.00 H new ATOM 284 N LYS A 23 -18.001 3.566 -5.643 1.00 0.00 N ATOM 285 CA LYS A 23 -17.514 2.297 -5.114 1.00 0.00 C ATOM 286 C LYS A 23 -17.359 2.363 -3.598 1.00 0.00 C ATOM 287 O LYS A 23 -17.080 3.424 -3.037 1.00 0.00 O ATOM 288 CB LYS A 23 -16.175 1.933 -5.760 1.00 0.00 C ATOM 289 CG LYS A 23 -16.303 1.447 -7.193 1.00 0.00 C ATOM 290 CD LYS A 23 -16.491 -0.059 -7.257 1.00 0.00 C ATOM 291 CE LYS A 23 -16.387 -0.574 -8.684 1.00 0.00 C ATOM 292 NZ LYS A 23 -16.325 -2.061 -8.734 1.00 0.00 N ATOM 0 H LYS A 23 -17.334 4.335 -5.574 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.247 1.526 -5.353 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.522 2.805 -5.738 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.692 1.158 -5.164 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.149 1.941 -7.671 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.412 1.727 -7.754 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.739 -0.547 -6.637 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.465 -0.323 -6.844 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.246 -0.227 -9.259 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.497 -0.157 -9.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.255 -2.372 -9.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.492 -2.392 -8.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.185 -2.459 -8.306 1.00 0.00 H new ATOM 306 N THR A 24 -17.538 1.223 -2.939 1.00 0.00 N ATOM 307 CA THR A 24 -17.418 1.151 -1.489 1.00 0.00 C ATOM 308 C THR A 24 -16.485 0.020 -1.070 1.00 0.00 C ATOM 309 O THR A 24 -16.286 -0.941 -1.812 1.00 0.00 O ATOM 310 CB THR A 24 -18.790 0.944 -0.820 1.00 0.00 C ATOM 311 OG1 THR A 24 -19.410 -0.241 -1.332 1.00 0.00 O ATOM 312 CG2 THR A 24 -19.696 2.141 -1.062 1.00 0.00 C ATOM 0 H THR A 24 -17.767 0.336 -3.387 1.00 0.00 H new ATOM 0 HA THR A 24 -17.002 2.103 -1.159 1.00 0.00 H new ATOM 0 HB THR A 24 -18.634 0.838 0.254 1.00 0.00 H new ATOM 0 HG1 THR A 24 -20.281 -0.367 -0.901 1.00 0.00 H new ATOM 0 HG21 THR A 24 -20.659 1.972 -0.580 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.235 3.037 -0.646 1.00 0.00 H new ATOM 0 HG23 THR A 24 -19.845 2.274 -2.134 1.00 0.00 H new ATOM 320 N PHE A 25 -15.916 0.141 0.125 1.00 0.00 N ATOM 321 CA PHE A 25 -15.004 -0.872 0.643 1.00 0.00 C ATOM 322 C PHE A 25 -15.118 -0.982 2.161 1.00 0.00 C ATOM 323 O PHE A 25 -15.556 -0.046 2.830 1.00 0.00 O ATOM 324 CB PHE A 25 -13.563 -0.539 0.251 1.00 0.00 C ATOM 325 CG PHE A 25 -13.419 -0.080 -1.172 1.00 0.00 C ATOM 326 CD1 PHE A 25 -13.782 1.206 -1.540 1.00 0.00 C ATOM 327 CD2 PHE A 25 -12.922 -0.935 -2.142 1.00 0.00 C ATOM 328 CE1 PHE A 25 -13.650 1.631 -2.848 1.00 0.00 C ATOM 329 CE2 PHE A 25 -12.788 -0.516 -3.452 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.154 0.768 -3.806 1.00 0.00 C ATOM 0 H PHE A 25 -16.070 0.930 0.753 1.00 0.00 H new ATOM 0 HA PHE A 25 -15.280 -1.831 0.206 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.185 0.238 0.915 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -12.940 -1.420 0.405 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -14.173 1.884 -0.796 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -12.636 -1.941 -1.871 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -13.934 2.637 -3.121 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.397 -1.192 -4.198 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.053 1.097 -4.830 1.00 0.00 H new ATOM 340 N ARG A 26 -14.720 -2.131 2.696 1.00 0.00 N ATOM 341 CA ARG A 26 -14.779 -2.365 4.134 1.00 0.00 C ATOM 342 C ARG A 26 -13.636 -1.651 4.848 1.00 0.00 C ATOM 343 O ARG A 26 -13.863 -0.828 5.735 1.00 0.00 O ATOM 344 CB ARG A 26 -14.723 -3.865 4.431 1.00 0.00 C ATOM 345 CG ARG A 26 -15.821 -4.663 3.748 1.00 0.00 C ATOM 346 CD ARG A 26 -15.665 -6.154 4.000 1.00 0.00 C ATOM 347 NE ARG A 26 -16.404 -6.954 3.027 1.00 0.00 N ATOM 348 CZ ARG A 26 -16.762 -8.217 3.234 1.00 0.00 C ATOM 349 NH1 ARG A 26 -16.451 -8.819 4.373 1.00 0.00 N ATOM 350 NH2 ARG A 26 -17.433 -8.879 2.300 1.00 0.00 N ATOM 0 H ARG A 26 -14.353 -2.915 2.156 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.722 -1.964 4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.754 -4.253 4.116 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -14.792 -4.016 5.508 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -16.793 -4.331 4.112 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -15.799 -4.470 2.675 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -14.609 -6.420 3.960 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -16.016 -6.390 5.005 1.00 0.00 H new ATOM 0 HE ARG A 26 -16.659 -6.520 2.140 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.936 -8.313 5.093 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -16.727 -9.788 4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -17.674 -8.419 1.422 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -17.707 -9.848 2.460 1.00 0.00 H new ATOM 364 N GLN A 27 -12.407 -1.972 4.456 1.00 0.00 N ATOM 365 CA GLN A 27 -11.229 -1.361 5.060 1.00 0.00 C ATOM 366 C GLN A 27 -10.668 -0.260 4.166 1.00 0.00 C ATOM 367 O GLN A 27 -10.551 -0.430 2.952 1.00 0.00 O ATOM 368 CB GLN A 27 -10.156 -2.420 5.318 1.00 0.00 C ATOM 369 CG GLN A 27 -10.520 -3.398 6.424 1.00 0.00 C ATOM 370 CD GLN A 27 -9.508 -4.517 6.570 1.00 0.00 C ATOM 371 OE1 GLN A 27 -8.564 -4.417 7.354 1.00 0.00 O ATOM 372 NE2 GLN A 27 -9.700 -5.592 5.815 1.00 0.00 N ATOM 0 H GLN A 27 -12.201 -2.651 3.723 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.527 -0.916 6.009 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.977 -2.976 4.397 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.221 -1.923 5.577 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.599 -2.859 7.368 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.501 -3.825 6.217 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.496 -5.633 5.179 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.051 -6.377 5.871 1.00 0.00 H new ATOM 381 N LYS A 28 -10.322 0.870 4.774 1.00 0.00 N ATOM 382 CA LYS A 28 -9.772 2.000 4.035 1.00 0.00 C ATOM 383 C LYS A 28 -8.747 1.530 3.006 1.00 0.00 C ATOM 384 O LYS A 28 -8.806 1.915 1.839 1.00 0.00 O ATOM 385 CB LYS A 28 -9.124 2.998 4.997 1.00 0.00 C ATOM 386 CG LYS A 28 -8.343 4.097 4.298 1.00 0.00 C ATOM 387 CD LYS A 28 -7.351 4.761 5.238 1.00 0.00 C ATOM 388 CE LYS A 28 -6.808 6.056 4.652 1.00 0.00 C ATOM 389 NZ LYS A 28 -7.852 7.117 4.589 1.00 0.00 N ATOM 0 H LYS A 28 -10.413 1.027 5.778 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.590 2.491 3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.900 3.451 5.614 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.456 2.460 5.669 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.812 3.679 3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.034 4.845 3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.835 4.967 6.193 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.526 4.078 5.440 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.971 6.405 5.257 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.421 5.867 3.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.398 8.044 4.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.487 6.932 3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.401 7.117 5.472 1.00 0.00 H new ATOM 403 N GLN A 29 -7.811 0.697 3.448 1.00 0.00 N ATOM 404 CA GLN A 29 -6.775 0.175 2.565 1.00 0.00 C ATOM 405 C GLN A 29 -7.344 -0.140 1.185 1.00 0.00 C ATOM 406 O GLN A 29 -6.774 0.248 0.164 1.00 0.00 O ATOM 407 CB GLN A 29 -6.146 -1.081 3.168 1.00 0.00 C ATOM 408 CG GLN A 29 -5.152 -1.768 2.245 1.00 0.00 C ATOM 409 CD GLN A 29 -4.440 -2.928 2.913 1.00 0.00 C ATOM 410 OE1 GLN A 29 -3.502 -2.733 3.686 1.00 0.00 O ATOM 411 NE2 GLN A 29 -4.883 -4.144 2.617 1.00 0.00 N ATOM 0 H GLN A 29 -7.749 0.369 4.412 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.007 0.941 2.456 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.642 -0.814 4.097 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.937 -1.786 3.425 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.674 -2.129 1.359 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.414 -1.041 1.906 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.664 -4.259 1.971 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.443 -4.963 3.036 1.00 0.00 H new ATOM 420 N LEU A 30 -8.470 -0.845 1.161 1.00 0.00 N ATOM 421 CA LEU A 30 -9.116 -1.212 -0.094 1.00 0.00 C ATOM 422 C LEU A 30 -9.432 0.026 -0.926 1.00 0.00 C ATOM 423 O LEU A 30 -9.080 0.102 -2.104 1.00 0.00 O ATOM 424 CB LEU A 30 -10.400 -1.997 0.182 1.00 0.00 C ATOM 425 CG LEU A 30 -10.237 -3.506 0.365 1.00 0.00 C ATOM 426 CD1 LEU A 30 -9.418 -4.097 -0.771 1.00 0.00 C ATOM 427 CD2 LEU A 30 -9.590 -3.814 1.708 1.00 0.00 C ATOM 0 H LEU A 30 -8.954 -1.174 1.996 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.427 -1.840 -0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.865 -1.590 1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.092 -1.824 -0.642 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.226 -3.963 0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.313 -5.172 -0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.922 -3.909 -1.719 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.431 -3.635 -0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.482 -4.893 1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.608 -3.344 1.755 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.217 -3.426 2.511 1.00 0.00 H new ATOM 439 N LEU A 31 -10.097 0.995 -0.307 1.00 0.00 N ATOM 440 CA LEU A 31 -10.459 2.232 -0.990 1.00 0.00 C ATOM 441 C LEU A 31 -9.218 3.054 -1.323 1.00 0.00 C ATOM 442 O LEU A 31 -9.238 3.887 -2.229 1.00 0.00 O ATOM 443 CB LEU A 31 -11.412 3.057 -0.123 1.00 0.00 C ATOM 444 CG LEU A 31 -11.557 4.531 -0.500 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.128 4.670 -1.903 1.00 0.00 C ATOM 446 CD2 LEU A 31 -12.436 5.256 0.510 1.00 0.00 C ATOM 0 H LEU A 31 -10.397 0.948 0.667 1.00 0.00 H new ATOM 0 HA LEU A 31 -10.960 1.969 -1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.398 2.594 -0.161 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.072 2.999 0.911 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.568 4.989 -0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.224 5.726 -2.154 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.461 4.187 -2.617 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.109 4.197 -1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.528 6.304 0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.424 4.797 0.528 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -11.986 5.187 1.500 1.00 0.00 H new ATOM 458 N ASP A 32 -8.139 2.811 -0.587 1.00 0.00 N ATOM 459 CA ASP A 32 -6.887 3.526 -0.807 1.00 0.00 C ATOM 460 C ASP A 32 -6.156 2.979 -2.029 1.00 0.00 C ATOM 461 O ASP A 32 -5.649 3.739 -2.852 1.00 0.00 O ATOM 462 CB ASP A 32 -5.991 3.420 0.429 1.00 0.00 C ATOM 463 CG ASP A 32 -4.914 4.486 0.455 1.00 0.00 C ATOM 464 OD1 ASP A 32 -5.214 5.641 0.088 1.00 0.00 O ATOM 465 OD2 ASP A 32 -3.771 4.166 0.843 1.00 0.00 O ATOM 0 H ASP A 32 -8.106 2.125 0.167 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.123 4.575 -0.987 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.603 3.504 1.327 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.524 2.435 0.453 1.00 0.00 H new ATOM 470 N MET A 33 -6.106 1.655 -2.138 1.00 0.00 N ATOM 471 CA MET A 33 -5.437 1.006 -3.260 1.00 0.00 C ATOM 472 C MET A 33 -6.303 1.061 -4.515 1.00 0.00 C ATOM 473 O MET A 33 -5.790 1.115 -5.633 1.00 0.00 O ATOM 474 CB MET A 33 -5.110 -0.448 -2.915 1.00 0.00 C ATOM 475 CG MET A 33 -6.338 -1.291 -2.612 1.00 0.00 C ATOM 476 SD MET A 33 -5.942 -2.788 -1.688 1.00 0.00 S ATOM 477 CE MET A 33 -6.518 -4.049 -2.821 1.00 0.00 C ATOM 0 H MET A 33 -6.520 1.011 -1.464 1.00 0.00 H new ATOM 0 HA MET A 33 -4.509 1.542 -3.457 1.00 0.00 H new ATOM 0 HB2 MET A 33 -4.567 -0.897 -3.747 1.00 0.00 H new ATOM 0 HB3 MET A 33 -4.444 -0.467 -2.052 1.00 0.00 H new ATOM 0 HG2 MET A 33 -7.051 -0.695 -2.043 1.00 0.00 H new ATOM 0 HG3 MET A 33 -6.826 -1.564 -3.547 1.00 0.00 H new ATOM 0 HE1 MET A 33 -6.894 -4.902 -2.256 1.00 0.00 H new ATOM 0 HE2 MET A 33 -7.318 -3.643 -3.441 1.00 0.00 H new ATOM 0 HE3 MET A 33 -5.693 -4.371 -3.457 1.00 0.00 H new ATOM 487 N HIS A 34 -7.618 1.046 -4.322 1.00 0.00 N ATOM 488 CA HIS A 34 -8.555 1.094 -5.439 1.00 0.00 C ATOM 489 C HIS A 34 -8.349 2.359 -6.267 1.00 0.00 C ATOM 490 O HIS A 34 -8.298 2.307 -7.496 1.00 0.00 O ATOM 491 CB HIS A 34 -9.995 1.035 -4.928 1.00 0.00 C ATOM 492 CG HIS A 34 -10.971 1.759 -5.802 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.700 1.136 -6.793 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.339 3.061 -5.829 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.472 2.023 -7.393 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.273 3.200 -6.827 1.00 0.00 N ATOM 0 H HIS A 34 -8.059 1.001 -3.403 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.367 0.229 -6.075 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.299 -0.008 -4.844 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.033 1.460 -3.925 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.968 3.845 -5.186 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -13.151 1.821 -8.208 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -12.737 4.070 -7.088 1.00 0.00 H new ATOM 504 N PHE A 35 -8.231 3.494 -5.586 1.00 0.00 N ATOM 505 CA PHE A 35 -8.032 4.772 -6.259 1.00 0.00 C ATOM 506 C PHE A 35 -6.729 4.772 -7.053 1.00 0.00 C ATOM 507 O PHE A 35 -6.722 5.033 -8.256 1.00 0.00 O ATOM 508 CB PHE A 35 -8.020 5.913 -5.239 1.00 0.00 C ATOM 509 CG PHE A 35 -7.987 7.278 -5.866 1.00 0.00 C ATOM 510 CD1 PHE A 35 -6.884 7.693 -6.595 1.00 0.00 C ATOM 511 CD2 PHE A 35 -9.059 8.145 -5.727 1.00 0.00 C ATOM 512 CE1 PHE A 35 -6.851 8.948 -7.172 1.00 0.00 C ATOM 513 CE2 PHE A 35 -9.031 9.401 -6.302 1.00 0.00 C ATOM 514 CZ PHE A 35 -7.926 9.803 -7.027 1.00 0.00 C ATOM 0 H PHE A 35 -8.270 3.555 -4.569 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.860 4.922 -6.952 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.904 5.834 -4.607 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.152 5.799 -4.589 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.041 7.028 -6.713 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -9.926 7.835 -5.163 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.985 9.260 -7.736 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.872 10.068 -6.185 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.903 10.783 -7.479 1.00 0.00 H new ATOM 524 N LYS A 36 -5.628 4.478 -6.371 1.00 0.00 N ATOM 525 CA LYS A 36 -4.318 4.442 -7.011 1.00 0.00 C ATOM 526 C LYS A 36 -4.246 3.319 -8.040 1.00 0.00 C ATOM 527 O LYS A 36 -3.262 3.195 -8.770 1.00 0.00 O ATOM 528 CB LYS A 36 -3.220 4.257 -5.961 1.00 0.00 C ATOM 529 CG LYS A 36 -2.750 5.560 -5.336 1.00 0.00 C ATOM 530 CD LYS A 36 -1.466 5.369 -4.548 1.00 0.00 C ATOM 531 CE LYS A 36 -0.239 5.595 -5.418 1.00 0.00 C ATOM 532 NZ LYS A 36 0.992 5.787 -4.602 1.00 0.00 N ATOM 0 H LYS A 36 -5.616 4.261 -5.374 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.166 5.391 -7.524 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.588 3.599 -5.174 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.368 3.757 -6.422 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.591 6.303 -6.118 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.527 5.950 -4.678 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.448 6.061 -3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.439 4.361 -4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.104 4.743 -6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.397 6.470 -6.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.806 5.938 -5.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.874 6.615 -3.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.157 4.942 -4.019 1.00 0.00 H new ATOM 546 N ARG A 37 -5.293 2.503 -8.094 1.00 0.00 N ATOM 547 CA ARG A 37 -5.348 1.390 -9.034 1.00 0.00 C ATOM 548 C ARG A 37 -6.137 1.773 -10.283 1.00 0.00 C ATOM 549 O ARG A 37 -5.598 1.785 -11.391 1.00 0.00 O ATOM 550 CB ARG A 37 -5.983 0.166 -8.373 1.00 0.00 C ATOM 551 CG ARG A 37 -5.967 -1.077 -9.248 1.00 0.00 C ATOM 552 CD ARG A 37 -6.951 -2.123 -8.749 1.00 0.00 C ATOM 553 NE ARG A 37 -6.454 -2.822 -7.567 1.00 0.00 N ATOM 554 CZ ARG A 37 -6.976 -3.954 -7.109 1.00 0.00 C ATOM 555 NH1 ARG A 37 -8.006 -4.512 -7.730 1.00 0.00 N ATOM 556 NH2 ARG A 37 -6.468 -4.530 -6.027 1.00 0.00 N ATOM 0 H ARG A 37 -6.116 2.592 -7.497 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.327 1.146 -9.329 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.456 -0.048 -7.443 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.014 0.401 -8.109 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.214 -0.804 -10.274 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.962 -1.499 -9.263 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.901 -1.644 -8.514 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.146 -2.845 -9.542 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.663 -2.419 -7.066 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.399 -4.072 -8.562 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.405 -5.381 -7.376 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.676 -4.103 -5.546 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.870 -5.399 -5.676 1.00 0.00 H new ATOM 570 N TYR A 38 -7.415 2.083 -10.098 1.00 0.00 N ATOM 571 CA TYR A 38 -8.278 2.463 -11.209 1.00 0.00 C ATOM 572 C TYR A 38 -7.996 3.894 -11.655 1.00 0.00 C ATOM 573 O TYR A 38 -7.527 4.129 -12.769 1.00 0.00 O ATOM 574 CB TYR A 38 -9.749 2.322 -10.812 1.00 0.00 C ATOM 575 CG TYR A 38 -10.243 0.893 -10.819 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.685 -0.060 -9.975 1.00 0.00 C ATOM 577 CD2 TYR A 38 -11.268 0.495 -11.669 1.00 0.00 C ATOM 578 CE1 TYR A 38 -10.133 -1.367 -9.979 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.723 -0.809 -11.678 1.00 0.00 C ATOM 580 CZ TYR A 38 -11.153 -1.736 -10.831 1.00 0.00 C ATOM 581 OH TYR A 38 -11.602 -3.037 -10.838 1.00 0.00 O ATOM 0 H TYR A 38 -7.876 2.079 -9.188 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.067 1.794 -12.043 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.890 2.741 -9.816 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.359 2.912 -11.496 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.888 0.226 -9.305 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.717 1.218 -12.334 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.687 -2.096 -9.319 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.521 -1.101 -12.345 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.324 -3.130 -11.494 1.00 0.00 H new ATOM 591 N HIS A 39 -8.283 4.849 -10.775 1.00 0.00 N ATOM 592 CA HIS A 39 -8.059 6.258 -11.076 1.00 0.00 C ATOM 593 C HIS A 39 -6.605 6.506 -11.465 1.00 0.00 C ATOM 594 O HIS A 39 -6.264 7.570 -11.982 1.00 0.00 O ATOM 595 CB HIS A 39 -8.432 7.123 -9.871 1.00 0.00 C ATOM 596 CG HIS A 39 -9.878 7.032 -9.493 1.00 0.00 C ATOM 597 ND1 HIS A 39 -10.905 7.247 -10.387 1.00 0.00 N ATOM 598 CD2 HIS A 39 -10.467 6.747 -8.308 1.00 0.00 C ATOM 599 CE1 HIS A 39 -12.063 7.098 -9.769 1.00 0.00 C ATOM 600 NE2 HIS A 39 -11.825 6.794 -8.506 1.00 0.00 N ATOM 0 H HIS A 39 -8.671 4.672 -9.848 1.00 0.00 H new ATOM 0 HA HIS A 39 -8.693 6.530 -11.920 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.823 6.825 -9.018 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.187 8.162 -10.090 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.789 7.484 -11.372 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.963 6.524 -7.379 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -13.038 7.206 -10.220 1.00 0.00 H new ATOM 608 N ASP A 40 -5.754 5.518 -11.213 1.00 0.00 N ATOM 609 CA ASP A 40 -4.336 5.629 -11.537 1.00 0.00 C ATOM 610 C ASP A 40 -3.761 4.272 -11.928 1.00 0.00 C ATOM 611 O ASP A 40 -3.762 3.321 -11.146 1.00 0.00 O ATOM 612 CB ASP A 40 -3.562 6.202 -10.349 1.00 0.00 C ATOM 613 CG ASP A 40 -3.868 7.668 -10.112 1.00 0.00 C ATOM 614 OD1 ASP A 40 -3.226 8.520 -10.761 1.00 0.00 O ATOM 615 OD2 ASP A 40 -4.748 7.963 -9.276 1.00 0.00 O ATOM 0 H ASP A 40 -6.021 4.631 -10.785 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.234 6.305 -12.386 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.806 5.633 -9.452 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.493 6.080 -10.523 1.00 0.00 H new ATOM 620 N PRO A 41 -3.256 4.177 -13.167 1.00 0.00 N ATOM 621 CA PRO A 41 -2.668 2.940 -13.691 1.00 0.00 C ATOM 622 C PRO A 41 -1.342 2.600 -13.020 1.00 0.00 C ATOM 623 O PRO A 41 -0.704 1.604 -13.356 1.00 0.00 O ATOM 624 CB PRO A 41 -2.453 3.250 -15.174 1.00 0.00 C ATOM 625 CG PRO A 41 -2.328 4.733 -15.238 1.00 0.00 C ATOM 626 CD PRO A 41 -3.221 5.271 -14.153 1.00 0.00 C ATOM 0 HA PRO A 41 -3.308 2.076 -13.511 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.556 2.761 -15.555 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.289 2.897 -15.777 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.295 5.045 -15.084 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.631 5.108 -16.215 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.821 6.189 -13.721 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.217 5.504 -14.530 1.00 0.00 H new ATOM 634 N ASN A 42 -0.934 3.434 -12.068 1.00 0.00 N ATOM 635 CA ASN A 42 0.317 3.220 -11.350 1.00 0.00 C ATOM 636 C ASN A 42 0.248 1.954 -10.502 1.00 0.00 C ATOM 637 O ASN A 42 1.033 1.024 -10.691 1.00 0.00 O ATOM 638 CB ASN A 42 0.631 4.425 -10.461 1.00 0.00 C ATOM 639 CG ASN A 42 1.086 5.631 -11.261 1.00 0.00 C ATOM 640 OD1 ASN A 42 2.283 5.847 -11.452 1.00 0.00 O ATOM 641 ND2 ASN A 42 0.130 6.422 -11.734 1.00 0.00 N ATOM 0 H ASN A 42 -1.451 4.263 -11.777 1.00 0.00 H new ATOM 0 HA ASN A 42 1.113 3.101 -12.085 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.256 4.688 -9.884 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.407 4.153 -9.746 1.00 0.00 H new ATOM 0 HD21 ASN A 42 0.375 7.248 -12.280 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -0.849 6.204 -11.551 1.00 0.00 H new ATOM 708 N ALA A 47 -1.429 -10.466 -9.598 1.00 0.00 N ATOM 709 CA ALA A 47 -2.330 -11.581 -9.858 1.00 0.00 C ATOM 710 C ALA A 47 -1.566 -12.797 -10.372 1.00 0.00 C ATOM 711 O ALA A 47 -1.104 -12.815 -11.513 1.00 0.00 O ATOM 712 CB ALA A 47 -3.404 -11.170 -10.854 1.00 0.00 C ATOM 0 HA ALA A 47 -2.808 -11.856 -8.918 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.070 -12.013 -11.039 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.977 -10.337 -10.448 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.935 -10.866 -11.790 1.00 0.00 H new ATOM 718 N PHE A 48 -1.436 -13.810 -9.523 1.00 0.00 N ATOM 719 CA PHE A 48 -0.726 -15.030 -9.891 1.00 0.00 C ATOM 720 C PHE A 48 -1.579 -16.263 -9.606 1.00 0.00 C ATOM 721 O PHE A 48 -2.274 -16.330 -8.592 1.00 0.00 O ATOM 722 CB PHE A 48 0.598 -15.124 -9.130 1.00 0.00 C ATOM 723 CG PHE A 48 1.578 -14.047 -9.497 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.444 -12.766 -8.986 1.00 0.00 C ATOM 725 CD2 PHE A 48 2.634 -14.316 -10.353 1.00 0.00 C ATOM 726 CE1 PHE A 48 2.345 -11.773 -9.323 1.00 0.00 C ATOM 727 CE2 PHE A 48 3.538 -13.327 -10.693 1.00 0.00 C ATOM 728 CZ PHE A 48 3.394 -12.054 -10.176 1.00 0.00 C ATOM 0 H PHE A 48 -1.813 -13.811 -8.575 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.520 -14.992 -10.961 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.397 -15.072 -8.060 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.050 -16.097 -9.323 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.627 -12.541 -8.317 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.752 -15.310 -10.759 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.228 -10.778 -8.919 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.356 -13.549 -11.362 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.100 -11.280 -10.438 1.00 0.00 H new ATOM 738 N VAL A 49 -1.519 -17.237 -10.508 1.00 0.00 N ATOM 739 CA VAL A 49 -2.285 -18.469 -10.354 1.00 0.00 C ATOM 740 C VAL A 49 -1.364 -19.679 -10.251 1.00 0.00 C ATOM 741 O VAL A 49 -0.302 -19.721 -10.874 1.00 0.00 O ATOM 742 CB VAL A 49 -3.257 -18.676 -11.531 1.00 0.00 C ATOM 743 CG1 VAL A 49 -3.644 -20.142 -11.652 1.00 0.00 C ATOM 744 CG2 VAL A 49 -4.491 -17.802 -11.362 1.00 0.00 C ATOM 0 H VAL A 49 -0.949 -17.198 -11.353 1.00 0.00 H new ATOM 0 HA VAL A 49 -2.858 -18.373 -9.432 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.754 -18.381 -12.452 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.331 -20.269 -12.489 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.750 -20.742 -11.822 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.129 -20.467 -10.732 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.167 -17.961 -12.202 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.998 -18.064 -10.434 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.193 -16.754 -11.329 1.00 0.00 H new ATOM 754 N CYS A 50 -1.776 -20.664 -9.460 1.00 0.00 N ATOM 755 CA CYS A 50 -0.989 -21.877 -9.274 1.00 0.00 C ATOM 756 C CYS A 50 -1.088 -22.783 -10.498 1.00 0.00 C ATOM 757 O CYS A 50 -2.138 -22.870 -11.135 1.00 0.00 O ATOM 758 CB CYS A 50 -1.461 -22.631 -8.029 1.00 0.00 C ATOM 759 SG CYS A 50 -0.273 -23.867 -7.414 1.00 0.00 S ATOM 0 H CYS A 50 -2.652 -20.646 -8.937 1.00 0.00 H new ATOM 0 HA CYS A 50 0.053 -21.587 -9.142 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.663 -21.911 -7.236 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.404 -23.130 -8.255 1.00 0.00 H new ATOM 0 HG CYS A 50 0.655 -23.272 -6.725 1.00 0.00 H new ATOM 764 N SER A 51 0.013 -23.455 -10.821 1.00 0.00 N ATOM 765 CA SER A 51 0.051 -24.351 -11.970 1.00 0.00 C ATOM 766 C SER A 51 -0.118 -25.803 -11.533 1.00 0.00 C ATOM 767 O SER A 51 -0.162 -26.713 -12.362 1.00 0.00 O ATOM 768 CB SER A 51 1.370 -24.186 -12.729 1.00 0.00 C ATOM 769 OG SER A 51 1.278 -23.151 -13.692 1.00 0.00 O ATOM 0 H SER A 51 0.890 -23.396 -10.303 1.00 0.00 H new ATOM 0 HA SER A 51 -0.776 -24.090 -12.630 1.00 0.00 H new ATOM 0 HB2 SER A 51 2.172 -23.962 -12.026 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.630 -25.123 -13.221 1.00 0.00 H new ATOM 0 HG SER A 51 2.134 -23.064 -14.162 1.00 0.00 H new ATOM 775 N LYS A 52 -0.213 -26.013 -10.224 1.00 0.00 N ATOM 776 CA LYS A 52 -0.379 -27.353 -9.674 1.00 0.00 C ATOM 777 C LYS A 52 -1.854 -27.666 -9.441 1.00 0.00 C ATOM 778 O LYS A 52 -2.335 -28.740 -9.804 1.00 0.00 O ATOM 779 CB LYS A 52 0.395 -27.486 -8.361 1.00 0.00 C ATOM 780 CG LYS A 52 1.886 -27.700 -8.553 1.00 0.00 C ATOM 781 CD LYS A 52 2.504 -28.422 -7.367 1.00 0.00 C ATOM 782 CE LYS A 52 4.014 -28.244 -7.331 1.00 0.00 C ATOM 783 NZ LYS A 52 4.635 -29.007 -6.213 1.00 0.00 N ATOM 0 H LYS A 52 -0.178 -25.272 -9.524 1.00 0.00 H new ATOM 0 HA LYS A 52 0.016 -28.067 -10.396 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.239 -26.587 -7.765 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.013 -28.321 -7.791 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.057 -28.278 -9.461 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.378 -26.737 -8.690 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.070 -28.042 -6.442 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.263 -29.484 -7.420 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.441 -28.574 -8.278 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.253 -27.186 -7.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.640 -29.175 -6.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.552 -28.461 -5.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.148 -29.919 -6.102 1.00 0.00 H new ATOM 797 N CYS A 53 -2.566 -26.722 -8.835 1.00 0.00 N ATOM 798 CA CYS A 53 -3.986 -26.897 -8.555 1.00 0.00 C ATOM 799 C CYS A 53 -4.827 -25.931 -9.385 1.00 0.00 C ATOM 800 O CYS A 53 -5.866 -26.305 -9.928 1.00 0.00 O ATOM 801 CB CYS A 53 -4.264 -26.683 -7.066 1.00 0.00 C ATOM 802 SG CYS A 53 -3.877 -25.004 -6.472 1.00 0.00 S ATOM 0 H CYS A 53 -2.183 -25.828 -8.528 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.261 -27.916 -8.826 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.315 -26.893 -6.870 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.682 -27.404 -6.491 1.00 0.00 H new ATOM 0 HG CYS A 53 -2.650 -24.707 -6.781 1.00 0.00 H new ATOM 807 N GLY A 54 -4.369 -24.686 -9.478 1.00 0.00 N ATOM 808 CA GLY A 54 -5.091 -23.686 -10.243 1.00 0.00 C ATOM 809 C GLY A 54 -5.768 -22.657 -9.359 1.00 0.00 C ATOM 810 O GLY A 54 -6.826 -22.131 -9.704 1.00 0.00 O ATOM 0 H GLY A 54 -3.512 -24.352 -9.038 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.400 -23.182 -10.919 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.841 -24.178 -10.862 1.00 0.00 H new ATOM 814 N LYS A 55 -5.158 -22.370 -8.214 1.00 0.00 N ATOM 815 CA LYS A 55 -5.707 -21.398 -7.277 1.00 0.00 C ATOM 816 C LYS A 55 -5.159 -20.002 -7.557 1.00 0.00 C ATOM 817 O LYS A 55 -4.151 -19.846 -8.247 1.00 0.00 O ATOM 818 CB LYS A 55 -5.381 -21.806 -5.838 1.00 0.00 C ATOM 819 CG LYS A 55 -6.448 -22.677 -5.197 1.00 0.00 C ATOM 820 CD LYS A 55 -5.920 -23.385 -3.961 1.00 0.00 C ATOM 821 CE LYS A 55 -7.033 -24.098 -3.208 1.00 0.00 C ATOM 822 NZ LYS A 55 -7.917 -23.140 -2.488 1.00 0.00 N ATOM 0 H LYS A 55 -4.282 -22.797 -7.913 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.789 -21.377 -7.407 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.432 -22.342 -5.827 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.247 -20.907 -5.236 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.307 -22.063 -4.927 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.799 -23.415 -5.918 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.156 -24.106 -4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.440 -22.661 -3.303 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.627 -24.685 -3.908 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.598 -24.798 -2.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.566 -23.665 -1.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.336 -22.495 -1.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -8.467 -22.590 -3.178 1.00 0.00 H new ATOM 836 N THR A 56 -5.829 -18.989 -7.017 1.00 0.00 N ATOM 837 CA THR A 56 -5.409 -17.607 -7.209 1.00 0.00 C ATOM 838 C THR A 56 -4.653 -17.088 -5.991 1.00 0.00 C ATOM 839 O THR A 56 -5.017 -17.378 -4.851 1.00 0.00 O ATOM 840 CB THR A 56 -6.614 -16.686 -7.480 1.00 0.00 C ATOM 841 OG1 THR A 56 -7.713 -17.056 -6.640 1.00 0.00 O ATOM 842 CG2 THR A 56 -7.037 -16.765 -8.940 1.00 0.00 C ATOM 0 H THR A 56 -6.665 -19.100 -6.443 1.00 0.00 H new ATOM 0 HA THR A 56 -4.749 -17.595 -8.076 1.00 0.00 H new ATOM 0 HB THR A 56 -6.317 -15.661 -7.258 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.474 -16.465 -6.817 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.889 -16.107 -9.108 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.208 -16.455 -9.576 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.317 -17.790 -9.183 1.00 0.00 H new ATOM 850 N PHE A 57 -3.598 -16.318 -6.239 1.00 0.00 N ATOM 851 CA PHE A 57 -2.790 -15.759 -5.163 1.00 0.00 C ATOM 852 C PHE A 57 -2.448 -14.298 -5.441 1.00 0.00 C ATOM 853 O PHE A 57 -1.956 -13.957 -6.518 1.00 0.00 O ATOM 854 CB PHE A 57 -1.504 -16.570 -4.987 1.00 0.00 C ATOM 855 CG PHE A 57 -1.737 -17.951 -4.442 1.00 0.00 C ATOM 856 CD1 PHE A 57 -2.215 -18.961 -5.261 1.00 0.00 C ATOM 857 CD2 PHE A 57 -1.477 -18.237 -3.112 1.00 0.00 C ATOM 858 CE1 PHE A 57 -2.429 -20.233 -4.763 1.00 0.00 C ATOM 859 CE2 PHE A 57 -1.690 -19.507 -2.608 1.00 0.00 C ATOM 860 CZ PHE A 57 -2.167 -20.506 -3.435 1.00 0.00 C ATOM 0 H PHE A 57 -3.283 -16.067 -7.176 1.00 0.00 H new ATOM 0 HA PHE A 57 -3.372 -15.809 -4.243 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.998 -16.648 -5.949 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -0.833 -16.032 -4.317 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -2.423 -18.752 -6.300 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -1.104 -17.460 -2.462 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.801 -21.012 -5.412 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -1.484 -19.718 -1.569 1.00 0.00 H new ATOM 0 HZ PHE A 57 -2.335 -21.498 -3.043 1.00 0.00 H new ATOM 870 N THR A 58 -2.713 -13.437 -4.464 1.00 0.00 N ATOM 871 CA THR A 58 -2.436 -12.013 -4.603 1.00 0.00 C ATOM 872 C THR A 58 -1.003 -11.690 -4.198 1.00 0.00 C ATOM 873 O THR A 58 -0.705 -10.575 -3.769 1.00 0.00 O ATOM 874 CB THR A 58 -3.401 -11.167 -3.751 1.00 0.00 C ATOM 875 OG1 THR A 58 -4.703 -11.764 -3.748 1.00 0.00 O ATOM 876 CG2 THR A 58 -3.490 -9.746 -4.285 1.00 0.00 C ATOM 0 H THR A 58 -3.120 -13.701 -3.567 1.00 0.00 H new ATOM 0 HA THR A 58 -2.579 -11.765 -5.655 1.00 0.00 H new ATOM 0 HB THR A 58 -3.016 -11.131 -2.732 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.310 -11.221 -3.203 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.177 -9.168 -3.667 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.503 -9.285 -4.259 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.854 -9.765 -5.312 1.00 0.00 H new ATOM 884 N ARG A 59 -0.117 -12.671 -4.338 1.00 0.00 N ATOM 885 CA ARG A 59 1.286 -12.490 -3.986 1.00 0.00 C ATOM 886 C ARG A 59 2.159 -13.532 -4.680 1.00 0.00 C ATOM 887 O ARG A 59 2.115 -14.715 -4.344 1.00 0.00 O ATOM 888 CB ARG A 59 1.470 -12.582 -2.470 1.00 0.00 C ATOM 889 CG ARG A 59 1.331 -11.247 -1.758 1.00 0.00 C ATOM 890 CD ARG A 59 1.680 -11.364 -0.282 1.00 0.00 C ATOM 891 NE ARG A 59 1.827 -10.056 0.351 1.00 0.00 N ATOM 892 CZ ARG A 59 1.596 -9.834 1.640 1.00 0.00 C ATOM 893 NH1 ARG A 59 1.210 -10.827 2.429 1.00 0.00 N ATOM 894 NH2 ARG A 59 1.752 -8.616 2.143 1.00 0.00 N ATOM 0 H ARG A 59 -0.346 -13.599 -4.693 1.00 0.00 H new ATOM 0 HA ARG A 59 1.594 -11.500 -4.323 1.00 0.00 H new ATOM 0 HB2 ARG A 59 0.736 -13.278 -2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.455 -12.997 -2.257 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.983 -10.512 -2.230 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.310 -10.882 -1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.902 -11.929 0.231 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.607 -11.926 -0.172 1.00 0.00 H new ATOM 0 HE ARG A 59 2.123 -9.270 -0.228 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.090 -11.765 2.047 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.033 -10.653 3.418 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.050 -7.849 1.540 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.574 -8.446 3.133 1.00 0.00 H new ATOM 908 N ARG A 60 2.951 -13.083 -5.648 1.00 0.00 N ATOM 909 CA ARG A 60 3.833 -13.976 -6.389 1.00 0.00 C ATOM 910 C ARG A 60 4.671 -14.825 -5.438 1.00 0.00 C ATOM 911 O ARG A 60 4.759 -16.043 -5.590 1.00 0.00 O ATOM 912 CB ARG A 60 4.749 -13.172 -7.314 1.00 0.00 C ATOM 913 CG ARG A 60 5.438 -14.016 -8.373 1.00 0.00 C ATOM 914 CD ARG A 60 6.783 -14.533 -7.885 1.00 0.00 C ATOM 915 NE ARG A 60 7.390 -15.462 -8.835 1.00 0.00 N ATOM 916 CZ ARG A 60 8.696 -15.694 -8.903 1.00 0.00 C ATOM 917 NH1 ARG A 60 9.528 -15.068 -8.082 1.00 0.00 N ATOM 918 NH2 ARG A 60 9.172 -16.554 -9.795 1.00 0.00 N ATOM 0 H ARG A 60 3.000 -12.106 -5.937 1.00 0.00 H new ATOM 0 HA ARG A 60 3.213 -14.640 -6.991 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.163 -12.395 -7.805 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.507 -12.669 -6.713 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.799 -14.857 -8.642 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.581 -13.423 -9.276 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.456 -13.692 -7.720 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.653 -15.031 -6.924 1.00 0.00 H new ATOM 0 HE ARG A 60 6.778 -15.960 -9.481 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.166 -14.406 -7.396 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.530 -15.248 -8.137 1.00 0.00 H new ATOM 0 HH21 ARG A 60 8.535 -17.037 -10.428 1.00 0.00 H new ATOM 0 HH22 ARG A 60 10.175 -16.732 -9.847 1.00 0.00 H new ATOM 932 N ASN A 61 5.287 -14.173 -4.457 1.00 0.00 N ATOM 933 CA ASN A 61 6.119 -14.868 -3.482 1.00 0.00 C ATOM 934 C ASN A 61 5.328 -15.962 -2.772 1.00 0.00 C ATOM 935 O ASN A 61 5.797 -17.092 -2.631 1.00 0.00 O ATOM 936 CB ASN A 61 6.674 -13.877 -2.456 1.00 0.00 C ATOM 937 CG ASN A 61 7.574 -14.546 -1.435 1.00 0.00 C ATOM 938 OD1 ASN A 61 8.659 -15.024 -1.765 1.00 0.00 O ATOM 939 ND2 ASN A 61 7.125 -14.582 -0.185 1.00 0.00 N ATOM 0 H ASN A 61 5.226 -13.165 -4.316 1.00 0.00 H new ATOM 0 HA ASN A 61 6.948 -15.332 -4.015 1.00 0.00 H new ATOM 0 HB2 ASN A 61 7.233 -13.097 -2.973 1.00 0.00 H new ATOM 0 HB3 ASN A 61 5.846 -13.388 -1.942 1.00 0.00 H new ATOM 0 HD21 ASN A 61 7.686 -15.019 0.546 1.00 0.00 H new ATOM 0 HD22 ASN A 61 6.219 -14.173 0.043 1.00 0.00 H new ATOM 946 N THR A 62 4.123 -15.619 -2.326 1.00 0.00 N ATOM 947 CA THR A 62 3.266 -16.570 -1.630 1.00 0.00 C ATOM 948 C THR A 62 2.922 -17.756 -2.524 1.00 0.00 C ATOM 949 O THR A 62 2.989 -18.908 -2.096 1.00 0.00 O ATOM 950 CB THR A 62 1.960 -15.906 -1.154 1.00 0.00 C ATOM 951 OG1 THR A 62 2.258 -14.720 -0.408 1.00 0.00 O ATOM 952 CG2 THR A 62 1.150 -16.863 -0.292 1.00 0.00 C ATOM 0 H THR A 62 3.719 -14.689 -2.435 1.00 0.00 H new ATOM 0 HA THR A 62 3.824 -16.921 -0.762 1.00 0.00 H new ATOM 0 HB THR A 62 1.370 -15.644 -2.032 1.00 0.00 H new ATOM 0 HG1 THR A 62 1.423 -14.302 -0.110 1.00 0.00 H new ATOM 0 HG21 THR A 62 0.232 -16.372 0.033 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.901 -17.752 -0.871 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.736 -17.151 0.581 1.00 0.00 H new ATOM 960 N MET A 63 2.556 -17.467 -3.768 1.00 0.00 N ATOM 961 CA MET A 63 2.203 -18.511 -4.723 1.00 0.00 C ATOM 962 C MET A 63 3.389 -19.436 -4.979 1.00 0.00 C ATOM 963 O MET A 63 3.265 -20.657 -4.894 1.00 0.00 O ATOM 964 CB MET A 63 1.732 -17.890 -6.040 1.00 0.00 C ATOM 965 CG MET A 63 0.713 -18.740 -6.782 1.00 0.00 C ATOM 966 SD MET A 63 0.823 -18.551 -8.572 1.00 0.00 S ATOM 967 CE MET A 63 2.536 -18.990 -8.854 1.00 0.00 C ATOM 0 H MET A 63 2.496 -16.519 -4.139 1.00 0.00 H new ATOM 0 HA MET A 63 1.391 -19.099 -4.297 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.297 -16.912 -5.836 1.00 0.00 H new ATOM 0 HB3 MET A 63 2.596 -17.727 -6.685 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.861 -19.788 -6.521 1.00 0.00 H new ATOM 0 HG3 MET A 63 -0.290 -18.468 -6.453 1.00 0.00 H new ATOM 0 HE1 MET A 63 2.625 -19.514 -9.806 1.00 0.00 H new ATOM 0 HE2 MET A 63 3.144 -18.086 -8.879 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.883 -19.638 -8.049 1.00 0.00 H new ATOM 977 N ALA A 64 4.537 -18.845 -5.294 1.00 0.00 N ATOM 978 CA ALA A 64 5.745 -19.617 -5.560 1.00 0.00 C ATOM 979 C ALA A 64 5.962 -20.684 -4.492 1.00 0.00 C ATOM 980 O ALA A 64 6.148 -21.860 -4.806 1.00 0.00 O ATOM 981 CB ALA A 64 6.953 -18.695 -5.641 1.00 0.00 C ATOM 0 H ALA A 64 4.656 -17.835 -5.371 1.00 0.00 H new ATOM 0 HA ALA A 64 5.621 -20.121 -6.519 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.848 -19.285 -5.840 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.807 -17.974 -6.445 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.070 -18.165 -4.696 1.00 0.00 H new ATOM 987 N ARG A 65 5.938 -20.266 -3.231 1.00 0.00 N ATOM 988 CA ARG A 65 6.133 -21.186 -2.117 1.00 0.00 C ATOM 989 C ARG A 65 4.975 -22.174 -2.019 1.00 0.00 C ATOM 990 O ARG A 65 5.183 -23.377 -1.854 1.00 0.00 O ATOM 991 CB ARG A 65 6.270 -20.411 -0.806 1.00 0.00 C ATOM 992 CG ARG A 65 7.409 -19.405 -0.808 1.00 0.00 C ATOM 993 CD ARG A 65 7.763 -18.959 0.602 1.00 0.00 C ATOM 994 NE ARG A 65 8.358 -17.626 0.622 1.00 0.00 N ATOM 995 CZ ARG A 65 9.144 -17.187 1.598 1.00 0.00 C ATOM 996 NH1 ARG A 65 9.429 -17.971 2.628 1.00 0.00 N ATOM 997 NH2 ARG A 65 9.648 -15.960 1.544 1.00 0.00 N ATOM 0 H ARG A 65 5.785 -19.296 -2.955 1.00 0.00 H new ATOM 0 HA ARG A 65 7.051 -21.746 -2.297 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.335 -19.888 -0.604 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.423 -21.118 0.010 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.285 -19.848 -1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.128 -18.537 -1.405 1.00 0.00 H new ATOM 0 HD2 ARG A 65 6.865 -18.964 1.220 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.458 -19.673 1.044 1.00 0.00 H new ATOM 0 HE ARG A 65 8.159 -16.998 -0.156 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.044 -18.915 2.673 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.033 -17.631 3.376 1.00 0.00 H new ATOM 0 HH21 ARG A 65 9.431 -15.354 0.753 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.252 -15.623 2.294 1.00 0.00 H new ATOM 1011 N HIS A 66 3.754 -21.659 -2.119 1.00 0.00 N ATOM 1012 CA HIS A 66 2.562 -22.496 -2.041 1.00 0.00 C ATOM 1013 C HIS A 66 2.680 -23.698 -2.973 1.00 0.00 C ATOM 1014 O HIS A 66 2.358 -24.824 -2.593 1.00 0.00 O ATOM 1015 CB HIS A 66 1.317 -21.682 -2.397 1.00 0.00 C ATOM 1016 CG HIS A 66 0.164 -22.520 -2.856 1.00 0.00 C ATOM 1017 ND1 HIS A 66 -0.583 -23.305 -2.002 1.00 0.00 N ATOM 1018 CD2 HIS A 66 -0.370 -22.693 -4.087 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -1.525 -23.925 -2.689 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -1.419 -23.570 -3.957 1.00 0.00 N ATOM 0 H HIS A 66 3.564 -20.666 -2.254 1.00 0.00 H new ATOM 0 HA HIS A 66 2.470 -22.859 -1.017 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.010 -21.103 -1.526 1.00 0.00 H new ATOM 0 HB3 HIS A 66 1.571 -20.968 -3.181 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -0.034 -22.228 -5.002 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -2.258 -24.607 -2.283 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -2.018 -23.894 -4.716 1.00 0.00 H new ATOM 1028 N ALA A 67 3.145 -23.452 -4.193 1.00 0.00 N ATOM 1029 CA ALA A 67 3.307 -24.514 -5.178 1.00 0.00 C ATOM 1030 C ALA A 67 4.145 -25.659 -4.618 1.00 0.00 C ATOM 1031 O ALA A 67 3.837 -26.831 -4.835 1.00 0.00 O ATOM 1032 CB ALA A 67 3.941 -23.965 -6.447 1.00 0.00 C ATOM 0 H ALA A 67 3.416 -22.526 -4.523 1.00 0.00 H new ATOM 0 HA ALA A 67 2.319 -24.906 -5.419 1.00 0.00 H new ATOM 0 HB1 ALA A 67 4.056 -24.769 -7.174 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.303 -23.187 -6.865 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.919 -23.545 -6.213 1.00 0.00 H new ATOM 1038 N ASP A 68 5.205 -25.311 -3.897 1.00 0.00 N ATOM 1039 CA ASP A 68 6.088 -26.310 -3.305 1.00 0.00 C ATOM 1040 C ASP A 68 5.308 -27.255 -2.397 1.00 0.00 C ATOM 1041 O ASP A 68 5.388 -28.474 -2.538 1.00 0.00 O ATOM 1042 CB ASP A 68 7.206 -25.629 -2.515 1.00 0.00 C ATOM 1043 CG ASP A 68 8.028 -26.614 -1.707 1.00 0.00 C ATOM 1044 OD1 ASP A 68 8.547 -27.582 -2.303 1.00 0.00 O ATOM 1045 OD2 ASP A 68 8.152 -26.418 -0.481 1.00 0.00 O ATOM 0 H ASP A 68 5.474 -24.345 -3.708 1.00 0.00 H new ATOM 0 HA ASP A 68 6.529 -26.894 -4.113 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.860 -25.094 -3.204 1.00 0.00 H new ATOM 0 HB3 ASP A 68 6.773 -24.886 -1.845 1.00 0.00 H new ATOM 1050 N ASN A 69 4.555 -26.682 -1.463 1.00 0.00 N ATOM 1051 CA ASN A 69 3.761 -27.473 -0.530 1.00 0.00 C ATOM 1052 C ASN A 69 2.418 -27.854 -1.145 1.00 0.00 C ATOM 1053 O ASN A 69 1.586 -28.494 -0.500 1.00 0.00 O ATOM 1054 CB ASN A 69 3.538 -26.696 0.769 1.00 0.00 C ATOM 1055 CG ASN A 69 4.734 -26.769 1.699 1.00 0.00 C ATOM 1056 OD1 ASN A 69 5.013 -27.813 2.287 1.00 0.00 O ATOM 1057 ND2 ASN A 69 5.445 -25.656 1.836 1.00 0.00 N ATOM 0 H ASN A 69 4.478 -25.673 -1.332 1.00 0.00 H new ATOM 0 HA ASN A 69 4.311 -28.387 -0.308 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.327 -25.653 0.534 1.00 0.00 H new ATOM 0 HB3 ASN A 69 2.660 -27.091 1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 69 6.260 -25.644 2.449 1.00 0.00 H new ATOM 0 HD22 ASN A 69 5.176 -24.813 1.328 1.00 0.00 H new ATOM 1064 N CYS A 70 2.212 -27.457 -2.396 1.00 0.00 N ATOM 1065 CA CYS A 70 0.971 -27.756 -3.100 1.00 0.00 C ATOM 1066 C CYS A 70 0.979 -29.185 -3.633 1.00 0.00 C ATOM 1067 O CYS A 70 2.038 -29.767 -3.863 1.00 0.00 O ATOM 1068 CB CYS A 70 0.763 -26.771 -4.252 1.00 0.00 C ATOM 1069 SG CYS A 70 -0.730 -27.092 -5.245 1.00 0.00 S ATOM 0 H CYS A 70 2.890 -26.927 -2.944 1.00 0.00 H new ATOM 0 HA CYS A 70 0.148 -27.655 -2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.706 -25.761 -3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.635 -26.803 -4.905 1.00 0.00 H new ATOM 0 HG CYS A 70 -0.917 -26.110 -6.077 1.00 0.00 H new ATOM 1074 N ALA A 71 -0.211 -29.745 -3.828 1.00 0.00 N ATOM 1075 CA ALA A 71 -0.342 -31.105 -4.336 1.00 0.00 C ATOM 1076 C ALA A 71 -1.167 -31.134 -5.618 1.00 0.00 C ATOM 1077 O ALA A 71 -0.840 -31.853 -6.562 1.00 0.00 O ATOM 1078 CB ALA A 71 -0.969 -32.004 -3.282 1.00 0.00 C ATOM 0 H ALA A 71 -1.098 -29.277 -3.642 1.00 0.00 H new ATOM 0 HA ALA A 71 0.656 -31.478 -4.568 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -1.061 -33.016 -3.675 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.339 -32.016 -2.392 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.957 -31.625 -3.022 1.00 0.00 H new ATOM 1084 N GLY A 72 -2.240 -30.349 -5.645 1.00 0.00 N ATOM 1085 CA GLY A 72 -3.096 -30.301 -6.816 1.00 0.00 C ATOM 1086 C GLY A 72 -4.468 -29.735 -6.508 1.00 0.00 C ATOM 1087 O GLY A 72 -4.676 -29.075 -5.490 1.00 0.00 O ATOM 0 H GLY A 72 -2.532 -29.745 -4.876 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -2.620 -29.693 -7.586 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -3.204 -31.306 -7.225 1.00 0.00 H new ATOM 1091 N PRO A 73 -5.432 -29.992 -7.404 1.00 0.00 N ATOM 1092 CA PRO A 73 -6.808 -29.511 -7.246 1.00 0.00 C ATOM 1093 C PRO A 73 -7.541 -30.214 -6.108 1.00 0.00 C ATOM 1094 O PRO A 73 -7.710 -31.433 -6.127 1.00 0.00 O ATOM 1095 CB PRO A 73 -7.458 -29.847 -8.590 1.00 0.00 C ATOM 1096 CG PRO A 73 -6.663 -30.990 -9.120 1.00 0.00 C ATOM 1097 CD PRO A 73 -5.255 -30.772 -8.640 1.00 0.00 C ATOM 0 HA PRO A 73 -6.843 -28.451 -6.994 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -8.507 -30.118 -8.466 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.427 -28.995 -9.269 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -7.056 -31.940 -8.758 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.704 -31.022 -10.209 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.745 -31.716 -8.450 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -4.659 -30.230 -9.375 1.00 0.00 H new