USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 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 15 THR OG1 : rot -122:sc= 0.0256 USER MOD Single : A 16 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.13) USER MOD Single : A 18 GLN : amide:sc= -2.46! K(o=-2.5!,f=-3.9) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00673 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -4 F(o=-5.2!,f=-4) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0.197 K(o=0.2,f=-2.5!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.0138 X(o=-0.014,f=-0.00083) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.067 -3.034 -3.842 1.00 0.00 N ATOM 191 CA THR A 15 12.715 -1.974 -4.605 1.00 0.00 C ATOM 192 C THR A 15 11.688 -1.120 -5.340 1.00 0.00 C ATOM 193 O THR A 15 10.623 -1.604 -5.719 1.00 0.00 O ATOM 194 CB THR A 15 13.714 -2.549 -5.627 1.00 0.00 C ATOM 195 OG1 THR A 15 14.231 -1.498 -6.450 1.00 0.00 O ATOM 196 CG2 THR A 15 13.051 -3.605 -6.499 1.00 0.00 C ATOM 0 HA THR A 15 13.255 -1.353 -3.890 1.00 0.00 H new ATOM 0 HB THR A 15 14.532 -3.017 -5.079 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.034 -1.692 -7.390 1.00 0.00 H new ATOM 0 HG21 THR A 15 13.777 -3.996 -7.212 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.685 -4.418 -5.872 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.216 -3.159 -7.039 1.00 0.00 H new ATOM 204 N GLN A 16 12.019 0.152 -5.540 1.00 0.00 N ATOM 205 CA GLN A 16 11.125 1.073 -6.231 1.00 0.00 C ATOM 206 C GLN A 16 10.481 0.403 -7.440 1.00 0.00 C ATOM 207 O GLN A 16 9.294 0.588 -7.704 1.00 0.00 O ATOM 208 CB GLN A 16 11.888 2.323 -6.673 1.00 0.00 C ATOM 209 CG GLN A 16 10.996 3.535 -6.894 1.00 0.00 C ATOM 210 CD GLN A 16 10.440 3.601 -8.302 1.00 0.00 C ATOM 211 OE1 GLN A 16 11.192 3.627 -9.277 1.00 0.00 O ATOM 212 NE2 GLN A 16 9.118 3.628 -8.416 1.00 0.00 N ATOM 0 H GLN A 16 12.899 0.567 -5.234 1.00 0.00 H new ATOM 0 HA GLN A 16 10.337 1.363 -5.536 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.637 2.566 -5.920 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.424 2.104 -7.596 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.171 3.509 -6.182 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.565 4.442 -6.689 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.533 3.605 -7.580 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.687 3.672 -9.339 1.00 0.00 H new ATOM 221 N GLU A 17 11.273 -0.375 -8.172 1.00 0.00 N ATOM 222 CA GLU A 17 10.778 -1.072 -9.354 1.00 0.00 C ATOM 223 C GLU A 17 9.577 -1.946 -9.007 1.00 0.00 C ATOM 224 O GLU A 17 8.620 -2.035 -9.777 1.00 0.00 O ATOM 225 CB GLU A 17 11.887 -1.929 -9.968 1.00 0.00 C ATOM 226 CG GLU A 17 12.864 -1.140 -10.824 1.00 0.00 C ATOM 227 CD GLU A 17 13.581 -0.057 -10.041 1.00 0.00 C ATOM 228 OE1 GLU A 17 14.488 -0.396 -9.253 1.00 0.00 O ATOM 229 OE2 GLU A 17 13.235 1.130 -10.219 1.00 0.00 O ATOM 0 H GLU A 17 12.259 -0.538 -7.968 1.00 0.00 H new ATOM 0 HA GLU A 17 10.462 -0.324 -10.081 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.437 -2.425 -9.168 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.435 -2.712 -10.576 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.599 -1.821 -11.252 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.327 -0.686 -11.657 1.00 0.00 H new ATOM 236 N GLN A 18 9.635 -2.588 -7.845 1.00 0.00 N ATOM 237 CA GLN A 18 8.552 -3.456 -7.398 1.00 0.00 C ATOM 238 C GLN A 18 7.473 -2.654 -6.678 1.00 0.00 C ATOM 239 O GLN A 18 6.286 -2.969 -6.772 1.00 0.00 O ATOM 240 CB GLN A 18 9.094 -4.548 -6.473 1.00 0.00 C ATOM 241 CG GLN A 18 10.193 -5.389 -7.104 1.00 0.00 C ATOM 242 CD GLN A 18 10.887 -6.289 -6.101 1.00 0.00 C ATOM 243 OE1 GLN A 18 11.135 -5.893 -4.962 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.204 -7.508 -6.520 1.00 0.00 N ATOM 0 H GLN A 18 10.420 -2.524 -7.196 1.00 0.00 H new ATOM 0 HA GLN A 18 8.107 -3.922 -8.278 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.479 -4.085 -5.564 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.274 -5.201 -6.176 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.767 -5.999 -7.900 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.929 -4.731 -7.566 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.979 -7.794 -7.473 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.672 -8.158 -5.889 1.00 0.00 H new ATOM 253 N ILE A 19 7.893 -1.618 -5.961 1.00 0.00 N ATOM 254 CA ILE A 19 6.962 -0.770 -5.226 1.00 0.00 C ATOM 255 C ILE A 19 5.978 -0.087 -6.170 1.00 0.00 C ATOM 256 O ILE A 19 4.800 0.067 -5.849 1.00 0.00 O ATOM 257 CB ILE A 19 7.704 0.307 -4.411 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.638 -0.349 -3.391 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.708 1.221 -3.713 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.379 0.645 -2.526 1.00 0.00 C ATOM 0 H ILE A 19 8.872 -1.345 -5.873 1.00 0.00 H new ATOM 0 HA ILE A 19 6.416 -1.420 -4.543 1.00 0.00 H new ATOM 0 HB ILE A 19 8.305 0.909 -5.092 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.056 -1.013 -2.751 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.362 -0.970 -3.919 1.00 0.00 H new ATOM 0 HG21 ILE A 19 7.246 1.977 -3.141 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.079 1.709 -4.457 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.084 0.633 -3.040 1.00 0.00 H new ATOM 0 HD11 ILE A 19 10.022 0.111 -1.827 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.988 1.293 -3.156 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.662 1.249 -1.970 1.00 0.00 H new ATOM 272 N GLU A 20 6.469 0.317 -7.337 1.00 0.00 N ATOM 273 CA GLU A 20 5.631 0.982 -8.329 1.00 0.00 C ATOM 274 C GLU A 20 4.506 0.063 -8.795 1.00 0.00 C ATOM 275 O GLU A 20 3.369 0.498 -8.977 1.00 0.00 O ATOM 276 CB GLU A 20 6.474 1.423 -9.528 1.00 0.00 C ATOM 277 CG GLU A 20 7.290 0.300 -10.145 1.00 0.00 C ATOM 278 CD GLU A 20 7.803 0.644 -11.529 1.00 0.00 C ATOM 279 OE1 GLU A 20 6.979 1.018 -12.391 1.00 0.00 O ATOM 280 OE2 GLU A 20 9.027 0.539 -11.752 1.00 0.00 O ATOM 0 H GLU A 20 7.442 0.196 -7.619 1.00 0.00 H new ATOM 0 HA GLU A 20 5.188 1.862 -7.862 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.816 1.843 -10.289 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.148 2.220 -9.214 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.135 0.070 -9.495 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.678 -0.600 -10.202 1.00 0.00 H new ATOM 287 N ALA A 21 4.832 -1.212 -8.987 1.00 0.00 N ATOM 288 CA ALA A 21 3.850 -2.193 -9.430 1.00 0.00 C ATOM 289 C ALA A 21 2.983 -2.666 -8.269 1.00 0.00 C ATOM 290 O ALA A 21 1.819 -3.022 -8.455 1.00 0.00 O ATOM 291 CB ALA A 21 4.545 -3.377 -10.088 1.00 0.00 C ATOM 0 H ALA A 21 5.769 -1.589 -8.842 1.00 0.00 H new ATOM 0 HA ALA A 21 3.201 -1.714 -10.162 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.799 -4.102 -10.414 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.115 -3.031 -10.950 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.219 -3.847 -9.372 1.00 0.00 H new ATOM 297 N LEU A 22 3.557 -2.666 -7.071 1.00 0.00 N ATOM 298 CA LEU A 22 2.836 -3.097 -5.877 1.00 0.00 C ATOM 299 C LEU A 22 1.837 -2.033 -5.432 1.00 0.00 C ATOM 300 O LEU A 22 0.824 -2.343 -4.807 1.00 0.00 O ATOM 301 CB LEU A 22 3.819 -3.397 -4.744 1.00 0.00 C ATOM 302 CG LEU A 22 4.517 -4.756 -4.803 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.867 -4.693 -4.106 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.642 -5.832 -4.178 1.00 0.00 C ATOM 0 H LEU A 22 4.519 -2.373 -6.900 1.00 0.00 H new ATOM 0 HA LEU A 22 2.286 -4.006 -6.122 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.582 -2.619 -4.737 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.283 -3.327 -3.797 1.00 0.00 H new ATOM 0 HG LEU A 22 4.683 -5.013 -5.849 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.349 -5.669 -4.158 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.496 -3.951 -4.598 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.725 -4.414 -3.062 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.155 -6.793 -4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.445 -5.581 -3.136 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.699 -5.895 -4.721 1.00 0.00 H new ATOM 316 N GLU A 23 2.131 -0.779 -5.760 1.00 0.00 N ATOM 317 CA GLU A 23 1.257 0.330 -5.394 1.00 0.00 C ATOM 318 C GLU A 23 0.102 0.461 -6.382 1.00 0.00 C ATOM 319 O GLU A 23 -1.049 0.647 -5.988 1.00 0.00 O ATOM 320 CB GLU A 23 2.051 1.638 -5.344 1.00 0.00 C ATOM 321 CG GLU A 23 2.689 1.910 -3.992 1.00 0.00 C ATOM 322 CD GLU A 23 2.908 3.388 -3.737 1.00 0.00 C ATOM 323 OE1 GLU A 23 1.919 4.150 -3.775 1.00 0.00 O ATOM 324 OE2 GLU A 23 4.068 3.784 -3.498 1.00 0.00 O ATOM 0 H GLU A 23 2.966 -0.506 -6.278 1.00 0.00 H new ATOM 0 HA GLU A 23 0.845 0.125 -4.406 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.831 1.610 -6.105 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.388 2.466 -5.597 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.055 1.500 -3.206 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.645 1.390 -3.934 1.00 0.00 H new ATOM 331 N LYS A 24 0.418 0.364 -7.669 1.00 0.00 N ATOM 332 CA LYS A 24 -0.591 0.471 -8.716 1.00 0.00 C ATOM 333 C LYS A 24 -1.665 -0.600 -8.547 1.00 0.00 C ATOM 334 O LYS A 24 -2.859 -0.308 -8.604 1.00 0.00 O ATOM 335 CB LYS A 24 0.059 0.344 -10.095 1.00 0.00 C ATOM 336 CG LYS A 24 -0.702 1.063 -11.195 1.00 0.00 C ATOM 337 CD LYS A 24 -0.306 0.555 -12.572 1.00 0.00 C ATOM 338 CE LYS A 24 -1.040 1.303 -13.674 1.00 0.00 C ATOM 339 NZ LYS A 24 -0.322 1.219 -14.976 1.00 0.00 N ATOM 0 H LYS A 24 1.366 0.211 -8.012 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.062 1.450 -8.633 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.073 0.741 -10.047 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.142 -0.712 -10.352 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.773 0.923 -11.049 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.509 2.134 -11.132 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.770 0.669 -12.708 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.526 -0.510 -12.645 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.043 0.892 -13.786 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.154 2.349 -13.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.855 1.741 -15.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.626 1.634 -14.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.236 0.223 -15.261 1.00 0.00 H new ATOM 353 N GLU A 25 -1.231 -1.838 -8.339 1.00 0.00 N ATOM 354 CA GLU A 25 -2.157 -2.951 -8.161 1.00 0.00 C ATOM 355 C GLU A 25 -3.125 -2.676 -7.014 1.00 0.00 C ATOM 356 O GLU A 25 -4.281 -3.098 -7.048 1.00 0.00 O ATOM 357 CB GLU A 25 -1.387 -4.246 -7.894 1.00 0.00 C ATOM 358 CG GLU A 25 -2.282 -5.435 -7.588 1.00 0.00 C ATOM 359 CD GLU A 25 -3.358 -5.640 -8.636 1.00 0.00 C ATOM 360 OE1 GLU A 25 -4.169 -4.712 -8.842 1.00 0.00 O ATOM 361 OE2 GLU A 25 -3.390 -6.726 -9.250 1.00 0.00 O ATOM 0 H GLU A 25 -0.245 -2.096 -8.289 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.733 -3.062 -9.080 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.772 -4.479 -8.764 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.708 -4.089 -7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.672 -6.336 -7.518 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.751 -5.291 -6.615 1.00 0.00 H new ATOM 368 N PHE A 26 -2.644 -1.967 -5.999 1.00 0.00 N ATOM 369 CA PHE A 26 -3.465 -1.635 -4.840 1.00 0.00 C ATOM 370 C PHE A 26 -4.506 -0.578 -5.195 1.00 0.00 C ATOM 371 O PHE A 26 -5.663 -0.669 -4.787 1.00 0.00 O ATOM 372 CB PHE A 26 -2.587 -1.138 -3.691 1.00 0.00 C ATOM 373 CG PHE A 26 -3.324 -0.995 -2.391 1.00 0.00 C ATOM 374 CD1 PHE A 26 -4.299 -0.023 -2.235 1.00 0.00 C ATOM 375 CD2 PHE A 26 -3.042 -1.832 -1.324 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.980 0.110 -1.039 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.720 -1.704 -0.127 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.690 -0.731 0.016 1.00 0.00 C ATOM 0 H PHE A 26 -1.689 -1.611 -5.955 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.985 -2.539 -4.524 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.756 -1.830 -3.554 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.157 -0.174 -3.964 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.530 0.638 -3.057 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.283 -2.593 -1.429 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.738 0.871 -0.931 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.492 -2.364 0.697 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.220 -0.629 0.951 1.00 0.00 H new ATOM 388 N GLU A 27 -4.084 0.426 -5.959 1.00 0.00 N ATOM 389 CA GLU A 27 -4.980 1.502 -6.367 1.00 0.00 C ATOM 390 C GLU A 27 -6.238 0.943 -7.024 1.00 0.00 C ATOM 391 O GLU A 27 -7.308 1.547 -6.955 1.00 0.00 O ATOM 392 CB GLU A 27 -4.266 2.451 -7.333 1.00 0.00 C ATOM 393 CG GLU A 27 -3.207 3.313 -6.667 1.00 0.00 C ATOM 394 CD GLU A 27 -2.918 4.585 -7.441 1.00 0.00 C ATOM 395 OE1 GLU A 27 -3.734 5.527 -7.360 1.00 0.00 O ATOM 396 OE2 GLU A 27 -1.877 4.637 -8.127 1.00 0.00 O ATOM 0 H GLU A 27 -3.129 0.516 -6.307 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.272 2.055 -5.474 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.800 1.866 -8.126 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.005 3.098 -7.806 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.535 3.571 -5.660 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.287 2.737 -6.565 1.00 0.00 H new ATOM 403 N ARG A 28 -6.100 -0.215 -7.664 1.00 0.00 N ATOM 404 CA ARG A 28 -7.225 -0.855 -8.336 1.00 0.00 C ATOM 405 C ARG A 28 -7.966 -1.788 -7.384 1.00 0.00 C ATOM 406 O ARG A 28 -9.197 -1.790 -7.332 1.00 0.00 O ATOM 407 CB ARG A 28 -6.739 -1.637 -9.557 1.00 0.00 C ATOM 408 CG ARG A 28 -7.774 -1.740 -10.666 1.00 0.00 C ATOM 409 CD ARG A 28 -7.127 -2.060 -12.005 1.00 0.00 C ATOM 410 NE ARG A 28 -6.230 -0.996 -12.446 1.00 0.00 N ATOM 411 CZ ARG A 28 -5.771 -0.890 -13.689 1.00 0.00 C ATOM 412 NH1 ARG A 28 -6.125 -1.779 -14.607 1.00 0.00 N ATOM 413 NH2 ARG A 28 -4.958 0.106 -14.015 1.00 0.00 N ATOM 0 H ARG A 28 -5.221 -0.728 -7.731 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.913 -0.075 -8.663 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.843 -1.158 -9.951 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.453 -2.641 -9.244 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.500 -2.514 -10.417 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.323 -0.801 -10.741 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.570 -2.994 -11.925 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.903 -2.215 -12.755 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.940 -0.296 -11.763 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.751 -2.546 -14.360 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.772 -1.696 -15.560 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.684 0.792 -13.311 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.607 0.186 -14.969 1.00 0.00 H new ATOM 427 N THR A 29 -7.210 -2.581 -6.631 1.00 0.00 N ATOM 428 CA THR A 29 -7.795 -3.520 -5.682 1.00 0.00 C ATOM 429 C THR A 29 -6.924 -3.659 -4.439 1.00 0.00 C ATOM 430 O THR A 29 -5.745 -4.001 -4.529 1.00 0.00 O ATOM 431 CB THR A 29 -7.991 -4.910 -6.316 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.480 -5.831 -5.335 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.685 -5.428 -6.898 1.00 0.00 C ATOM 0 H THR A 29 -6.190 -2.591 -6.660 1.00 0.00 H new ATOM 0 HA THR A 29 -8.768 -3.118 -5.398 1.00 0.00 H new ATOM 0 HB THR A 29 -8.719 -4.818 -7.122 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.603 -6.712 -5.746 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.848 -6.411 -7.340 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.330 -4.740 -7.665 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.939 -5.505 -6.107 1.00 0.00 H new ATOM 441 N HIS A 30 -7.513 -3.393 -3.277 1.00 0.00 N ATOM 442 CA HIS A 30 -6.790 -3.489 -2.013 1.00 0.00 C ATOM 443 C HIS A 30 -6.557 -4.948 -1.631 1.00 0.00 C ATOM 444 O HIS A 30 -5.768 -5.247 -0.736 1.00 0.00 O ATOM 445 CB HIS A 30 -7.563 -2.777 -0.903 1.00 0.00 C ATOM 446 CG HIS A 30 -7.759 -1.314 -1.154 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.548 -0.569 -2.265 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -8.220 -0.441 -0.192 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.886 0.726 -1.958 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.289 0.776 -0.702 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.488 -3.109 -3.184 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.822 -3.005 -2.139 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.538 -3.251 -0.788 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.032 -2.908 0.040 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.202 -0.907 -3.163 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.484 -0.710 0.820 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.831 1.567 -2.634 1.00 0.00 H new ATOM 459 N TYR A 31 -7.249 -5.852 -2.318 1.00 0.00 N ATOM 460 CA TYR A 31 -7.119 -7.279 -2.048 1.00 0.00 C ATOM 461 C TYR A 31 -6.978 -8.068 -3.346 1.00 0.00 C ATOM 462 O TYR A 31 -7.935 -8.645 -3.859 1.00 0.00 O ATOM 463 CB TYR A 31 -8.330 -7.783 -1.261 1.00 0.00 C ATOM 464 CG TYR A 31 -8.634 -6.964 -0.027 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.706 -6.850 1.001 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.849 -6.305 0.113 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.978 -6.104 2.130 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.131 -5.556 1.238 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.192 -5.459 2.245 1.00 0.00 C ATOM 470 OH TYR A 31 -9.470 -4.713 3.368 1.00 0.00 O ATOM 0 H TYR A 31 -7.905 -5.622 -3.065 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.219 -7.430 -1.452 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.203 -7.780 -1.913 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.156 -8.818 -0.966 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.755 -7.354 0.915 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.586 -6.380 -0.673 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.245 -6.026 2.919 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.080 -5.049 1.330 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.366 -4.325 3.289 1.00 0.00 H new ATOM 480 N PRO A 32 -5.752 -8.093 -3.890 1.00 0.00 N ATOM 481 CA PRO A 32 -5.453 -8.809 -5.134 1.00 0.00 C ATOM 482 C PRO A 32 -5.515 -10.323 -4.963 1.00 0.00 C ATOM 483 O PRO A 32 -4.577 -10.938 -4.458 1.00 0.00 O ATOM 484 CB PRO A 32 -4.025 -8.366 -5.464 1.00 0.00 C ATOM 485 CG PRO A 32 -3.433 -7.989 -4.151 1.00 0.00 C ATOM 486 CD PRO A 32 -4.563 -7.428 -3.333 1.00 0.00 C ATOM 0 HA PRO A 32 -6.176 -8.583 -5.917 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.460 -9.170 -5.937 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.022 -7.524 -6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.988 -8.855 -3.660 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.640 -7.252 -4.278 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.439 -7.649 -2.273 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.628 -6.344 -3.428 1.00 0.00 H new ATOM 494 N ASP A 33 -6.626 -10.916 -5.386 1.00 0.00 N ATOM 495 CA ASP A 33 -6.811 -12.359 -5.279 1.00 0.00 C ATOM 496 C ASP A 33 -5.593 -13.103 -5.819 1.00 0.00 C ATOM 497 O ASP A 33 -4.662 -12.493 -6.344 1.00 0.00 O ATOM 498 CB ASP A 33 -8.066 -12.791 -6.038 1.00 0.00 C ATOM 499 CG ASP A 33 -9.336 -12.249 -5.414 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.595 -12.556 -4.232 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.071 -11.515 -6.107 1.00 0.00 O ATOM 0 H ASP A 33 -7.412 -10.420 -5.806 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.930 -12.609 -4.225 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.998 -12.449 -7.071 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.114 -13.880 -6.065 1.00 0.00 H new ATOM 506 N VAL A 34 -5.606 -14.426 -5.684 1.00 0.00 N ATOM 507 CA VAL A 34 -4.503 -15.253 -6.157 1.00 0.00 C ATOM 508 C VAL A 34 -4.182 -14.958 -7.618 1.00 0.00 C ATOM 509 O VAL A 34 -3.018 -14.941 -8.018 1.00 0.00 O ATOM 510 CB VAL A 34 -4.823 -16.753 -6.007 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.056 -17.121 -6.817 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.628 -17.596 -6.427 1.00 0.00 C ATOM 0 H VAL A 34 -6.368 -14.947 -5.251 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.637 -15.009 -5.541 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.034 -16.958 -4.957 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.266 -18.184 -6.698 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.909 -16.541 -6.465 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.878 -16.902 -7.870 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.871 -18.653 -6.315 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.384 -17.388 -7.469 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.772 -17.352 -5.798 1.00 0.00 H new ATOM 522 N PHE A 35 -5.223 -14.726 -8.412 1.00 0.00 N ATOM 523 CA PHE A 35 -5.052 -14.430 -9.829 1.00 0.00 C ATOM 524 C PHE A 35 -4.285 -13.125 -10.026 1.00 0.00 C ATOM 525 O PHE A 35 -3.687 -12.897 -11.076 1.00 0.00 O ATOM 526 CB PHE A 35 -6.414 -14.343 -10.521 1.00 0.00 C ATOM 527 CG PHE A 35 -6.966 -15.679 -10.928 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.203 -16.561 -11.676 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.250 -16.054 -10.563 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.708 -17.792 -12.051 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.760 -17.283 -10.935 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.988 -18.152 -11.680 1.00 0.00 C ATOM 0 H PHE A 35 -6.193 -14.737 -8.098 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.475 -15.240 -10.276 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.122 -13.855 -9.851 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.324 -13.712 -11.405 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.201 -16.283 -11.970 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.859 -15.378 -9.981 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.102 -18.471 -12.633 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.761 -17.564 -10.643 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.385 -19.113 -11.972 1.00 0.00 H new ATOM 542 N ALA A 36 -4.309 -12.274 -9.006 1.00 0.00 N ATOM 543 CA ALA A 36 -3.616 -10.993 -9.064 1.00 0.00 C ATOM 544 C ALA A 36 -2.189 -11.117 -8.540 1.00 0.00 C ATOM 545 O ALA A 36 -1.237 -10.700 -9.200 1.00 0.00 O ATOM 546 CB ALA A 36 -4.381 -9.942 -8.275 1.00 0.00 C ATOM 0 H ALA A 36 -4.801 -12.448 -8.130 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.566 -10.682 -10.107 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.851 -8.991 -8.327 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.379 -9.825 -8.697 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.461 -10.256 -7.234 1.00 0.00 H new ATOM 552 N ARG A 37 -2.049 -11.691 -7.349 1.00 0.00 N ATOM 553 CA ARG A 37 -0.738 -11.866 -6.735 1.00 0.00 C ATOM 554 C ARG A 37 0.160 -12.733 -7.613 1.00 0.00 C ATOM 555 O ARG A 37 1.370 -12.520 -7.679 1.00 0.00 O ATOM 556 CB ARG A 37 -0.882 -12.500 -5.351 1.00 0.00 C ATOM 557 CG ARG A 37 -1.311 -11.518 -4.273 1.00 0.00 C ATOM 558 CD ARG A 37 -0.790 -11.927 -2.905 1.00 0.00 C ATOM 559 NE ARG A 37 -1.513 -13.074 -2.364 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.773 -13.017 -1.945 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.444 -11.874 -2.006 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.364 -14.104 -1.465 1.00 0.00 N ATOM 0 H ARG A 37 -2.827 -12.042 -6.791 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.277 -10.884 -6.631 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.611 -13.308 -5.405 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.070 -12.948 -5.065 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.944 -10.522 -4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.399 -11.459 -4.246 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.270 -12.169 -2.979 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.878 -11.086 -2.217 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.025 -13.968 -2.304 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.993 -11.037 -2.375 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.411 -11.832 -1.684 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.851 -14.984 -1.417 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.331 -14.059 -1.144 1.00 0.00 H new ATOM 576 N GLU A 38 -0.441 -13.711 -8.285 1.00 0.00 N ATOM 577 CA GLU A 38 0.306 -14.609 -9.156 1.00 0.00 C ATOM 578 C GLU A 38 0.877 -13.856 -10.354 1.00 0.00 C ATOM 579 O GLU A 38 2.082 -13.885 -10.602 1.00 0.00 O ATOM 580 CB GLU A 38 -0.592 -15.751 -9.639 1.00 0.00 C ATOM 581 CG GLU A 38 -0.789 -16.848 -8.605 1.00 0.00 C ATOM 582 CD GLU A 38 -1.432 -18.091 -9.190 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.656 -18.064 -9.438 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.713 -19.090 -9.398 1.00 0.00 O ATOM 0 H GLU A 38 -1.442 -13.901 -8.242 1.00 0.00 H new ATOM 0 HA GLU A 38 1.134 -15.025 -8.582 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.565 -15.345 -9.916 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.160 -16.186 -10.540 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.176 -17.112 -8.172 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.410 -16.470 -7.793 1.00 0.00 H new ATOM 591 N ARG A 39 0.001 -13.184 -11.094 1.00 0.00 N ATOM 592 CA ARG A 39 0.417 -12.424 -12.267 1.00 0.00 C ATOM 593 C ARG A 39 1.465 -11.380 -11.896 1.00 0.00 C ATOM 594 O ARG A 39 2.479 -11.232 -12.578 1.00 0.00 O ATOM 595 CB ARG A 39 -0.790 -11.744 -12.915 1.00 0.00 C ATOM 596 CG ARG A 39 -1.514 -12.620 -13.925 1.00 0.00 C ATOM 597 CD ARG A 39 -2.520 -11.819 -14.737 1.00 0.00 C ATOM 598 NE ARG A 39 -1.871 -10.993 -15.751 1.00 0.00 N ATOM 599 CZ ARG A 39 -2.522 -10.127 -16.520 1.00 0.00 C ATOM 600 NH1 ARG A 39 -3.833 -9.973 -16.389 1.00 0.00 N ATOM 601 NH2 ARG A 39 -1.861 -9.410 -17.421 1.00 0.00 N ATOM 0 H ARG A 39 -1.000 -13.150 -10.902 1.00 0.00 H new ATOM 0 HA ARG A 39 0.860 -13.119 -12.980 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.491 -11.448 -12.135 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.459 -10.831 -13.410 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.788 -13.081 -14.595 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.026 -13.429 -13.405 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.221 -12.500 -15.219 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.101 -11.183 -14.069 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.863 -11.086 -15.876 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.344 -10.520 -15.696 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.330 -9.307 -16.981 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.853 -9.524 -17.523 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.362 -8.745 -18.011 1.00 0.00 H new ATOM 615 N LEU A 40 1.212 -10.656 -10.810 1.00 0.00 N ATOM 616 CA LEU A 40 2.133 -9.624 -10.347 1.00 0.00 C ATOM 617 C LEU A 40 3.460 -10.235 -9.911 1.00 0.00 C ATOM 618 O LEU A 40 4.525 -9.667 -10.153 1.00 0.00 O ATOM 619 CB LEU A 40 1.513 -8.843 -9.187 1.00 0.00 C ATOM 620 CG LEU A 40 2.031 -7.418 -8.985 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.200 -6.429 -9.787 1.00 0.00 C ATOM 622 CD2 LEU A 40 2.021 -7.052 -7.508 1.00 0.00 C ATOM 0 H LEU A 40 0.377 -10.765 -10.234 1.00 0.00 H new ATOM 0 HA LEU A 40 2.323 -8.942 -11.176 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.435 -8.798 -9.341 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.681 -9.403 -8.267 1.00 0.00 H new ATOM 0 HG LEU A 40 3.059 -7.371 -9.344 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.583 -5.421 -9.631 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.259 -6.679 -10.846 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.161 -6.477 -9.460 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.393 -6.035 -7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.003 -7.116 -7.124 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.660 -7.742 -6.958 1.00 0.00 H new ATOM 634 N ALA A 41 3.389 -11.396 -9.269 1.00 0.00 N ATOM 635 CA ALA A 41 4.586 -12.086 -8.803 1.00 0.00 C ATOM 636 C ALA A 41 5.636 -12.170 -9.905 1.00 0.00 C ATOM 637 O ALA A 41 6.834 -12.078 -9.642 1.00 0.00 O ATOM 638 CB ALA A 41 4.231 -13.479 -8.304 1.00 0.00 C ATOM 0 H ALA A 41 2.515 -11.879 -9.060 1.00 0.00 H new ATOM 0 HA ALA A 41 5.008 -11.512 -7.978 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.134 -13.983 -7.959 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.522 -13.401 -7.480 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.783 -14.053 -9.115 1.00 0.00 H new ATOM 644 N ALA A 42 5.178 -12.343 -11.141 1.00 0.00 N ATOM 645 CA ALA A 42 6.078 -12.437 -12.283 1.00 0.00 C ATOM 646 C ALA A 42 6.356 -11.062 -12.877 1.00 0.00 C ATOM 647 O ALA A 42 7.299 -10.886 -13.650 1.00 0.00 O ATOM 648 CB ALA A 42 5.494 -13.363 -13.340 1.00 0.00 C ATOM 0 H ALA A 42 4.189 -12.421 -11.376 1.00 0.00 H new ATOM 0 HA ALA A 42 7.024 -12.851 -11.935 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.177 -13.424 -14.188 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.353 -14.357 -12.915 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.533 -12.972 -13.675 1.00 0.00 H new ATOM 654 N LYS A 43 5.530 -10.086 -12.513 1.00 0.00 N ATOM 655 CA LYS A 43 5.687 -8.724 -13.009 1.00 0.00 C ATOM 656 C LYS A 43 6.768 -7.983 -12.229 1.00 0.00 C ATOM 657 O LYS A 43 7.567 -7.244 -12.807 1.00 0.00 O ATOM 658 CB LYS A 43 4.361 -7.968 -12.910 1.00 0.00 C ATOM 659 CG LYS A 43 4.488 -6.480 -13.187 1.00 0.00 C ATOM 660 CD LYS A 43 4.313 -6.170 -14.664 1.00 0.00 C ATOM 661 CE LYS A 43 4.261 -4.672 -14.918 1.00 0.00 C ATOM 662 NZ LYS A 43 5.619 -4.097 -15.124 1.00 0.00 N ATOM 0 H LYS A 43 4.744 -10.214 -11.875 1.00 0.00 H new ATOM 0 HA LYS A 43 5.990 -8.776 -14.055 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.652 -8.401 -13.615 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.945 -8.109 -11.912 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.740 -5.937 -12.609 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.465 -6.129 -12.854 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.137 -6.607 -15.228 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.396 -6.634 -15.028 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.646 -4.474 -15.796 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.781 -4.177 -14.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.541 -3.074 -15.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.199 -4.264 -14.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.067 -4.551 -15.945 1.00 0.00 H new ATOM 676 N ILE A 44 6.787 -8.184 -10.916 1.00 0.00 N ATOM 677 CA ILE A 44 7.772 -7.536 -10.058 1.00 0.00 C ATOM 678 C ILE A 44 8.811 -8.536 -9.561 1.00 0.00 C ATOM 679 O ILE A 44 9.639 -8.213 -8.709 1.00 0.00 O ATOM 680 CB ILE A 44 7.104 -6.860 -8.847 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.092 -7.807 -8.200 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.431 -5.563 -9.268 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.460 -7.251 -6.943 1.00 0.00 C ATOM 0 H ILE A 44 6.132 -8.790 -10.423 1.00 0.00 H new ATOM 0 HA ILE A 44 8.265 -6.775 -10.662 1.00 0.00 H new ATOM 0 HB ILE A 44 7.873 -6.624 -8.112 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.307 -8.034 -8.921 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.588 -8.748 -7.962 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.963 -5.097 -8.400 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.176 -4.886 -9.686 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.671 -5.775 -10.020 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.754 -7.976 -6.539 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.236 -7.050 -6.204 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.935 -6.325 -7.179 1.00 0.00 H new ATOM 695 N ASP A 45 8.762 -9.748 -10.099 1.00 0.00 N ATOM 696 CA ASP A 45 9.700 -10.796 -9.713 1.00 0.00 C ATOM 697 C ASP A 45 9.686 -11.007 -8.202 1.00 0.00 C ATOM 698 O ASP A 45 10.734 -11.016 -7.556 1.00 0.00 O ATOM 699 CB ASP A 45 11.114 -10.440 -10.177 1.00 0.00 C ATOM 700 CG ASP A 45 11.417 -10.965 -11.566 1.00 0.00 C ATOM 701 OD1 ASP A 45 10.988 -12.096 -11.879 1.00 0.00 O ATOM 702 OD2 ASP A 45 12.083 -10.246 -12.342 1.00 0.00 O ATOM 0 H ASP A 45 8.082 -10.030 -10.805 1.00 0.00 H new ATOM 0 HA ASP A 45 9.390 -11.723 -10.195 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.235 -9.357 -10.167 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.838 -10.848 -9.472 1.00 0.00 H new ATOM 707 N LEU A 46 8.492 -11.176 -7.645 1.00 0.00 N ATOM 708 CA LEU A 46 8.340 -11.386 -6.210 1.00 0.00 C ATOM 709 C LEU A 46 7.426 -12.575 -5.928 1.00 0.00 C ATOM 710 O LEU A 46 6.516 -12.885 -6.696 1.00 0.00 O ATOM 711 CB LEU A 46 7.778 -10.128 -5.547 1.00 0.00 C ATOM 712 CG LEU A 46 8.797 -9.043 -5.192 1.00 0.00 C ATOM 713 CD1 LEU A 46 8.096 -7.722 -4.920 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.630 -9.466 -3.991 1.00 0.00 C ATOM 0 H LEU A 46 7.615 -11.172 -8.166 1.00 0.00 H new ATOM 0 HA LEU A 46 9.324 -11.600 -5.793 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.032 -9.694 -6.212 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.259 -10.423 -4.635 1.00 0.00 H new ATOM 0 HG LEU A 46 9.466 -8.907 -6.042 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.836 -6.962 -4.669 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.545 -7.413 -5.808 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.403 -7.842 -4.087 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.349 -8.682 -3.753 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.976 -9.631 -3.135 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.162 -10.388 -4.224 1.00 0.00 H new ATOM 726 N PRO A 47 7.673 -13.256 -4.799 1.00 0.00 N ATOM 727 CA PRO A 47 6.882 -14.419 -4.388 1.00 0.00 C ATOM 728 C PRO A 47 5.467 -14.038 -3.965 1.00 0.00 C ATOM 729 O PRO A 47 5.261 -13.025 -3.299 1.00 0.00 O ATOM 730 CB PRO A 47 7.664 -14.977 -3.196 1.00 0.00 C ATOM 731 CG PRO A 47 8.410 -13.808 -2.652 1.00 0.00 C ATOM 732 CD PRO A 47 8.742 -12.942 -3.837 1.00 0.00 C ATOM 0 HA PRO A 47 6.753 -15.132 -5.202 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.995 -15.403 -2.448 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.343 -15.771 -3.505 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.806 -13.263 -1.927 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.315 -14.128 -2.136 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.747 -11.884 -3.573 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.727 -13.174 -4.241 1.00 0.00 H new ATOM 740 N GLU A 48 4.496 -14.859 -4.356 1.00 0.00 N ATOM 741 CA GLU A 48 3.101 -14.606 -4.018 1.00 0.00 C ATOM 742 C GLU A 48 2.942 -14.347 -2.522 1.00 0.00 C ATOM 743 O GLU A 48 1.933 -13.797 -2.080 1.00 0.00 O ATOM 744 CB GLU A 48 2.228 -15.791 -4.437 1.00 0.00 C ATOM 745 CG GLU A 48 0.805 -15.401 -4.799 1.00 0.00 C ATOM 746 CD GLU A 48 -0.130 -16.593 -4.854 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.295 -17.657 -5.352 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.286 -16.463 -4.401 1.00 0.00 O ATOM 0 H GLU A 48 4.651 -15.704 -4.906 1.00 0.00 H new ATOM 0 HA GLU A 48 2.778 -13.717 -4.560 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.689 -16.286 -5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.201 -16.517 -3.624 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.431 -14.684 -4.068 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.805 -14.899 -5.766 1.00 0.00 H new ATOM 755 N ALA A 49 3.946 -14.748 -1.748 1.00 0.00 N ATOM 756 CA ALA A 49 3.919 -14.559 -0.304 1.00 0.00 C ATOM 757 C ALA A 49 4.314 -13.135 0.071 1.00 0.00 C ATOM 758 O ALA A 49 3.747 -12.545 0.991 1.00 0.00 O ATOM 759 CB ALA A 49 4.841 -15.561 0.377 1.00 0.00 C ATOM 0 H ALA A 49 4.788 -15.206 -2.098 1.00 0.00 H new ATOM 0 HA ALA A 49 2.899 -14.728 0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.811 -15.408 1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.512 -16.574 0.145 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.861 -15.419 0.019 1.00 0.00 H new ATOM 765 N ARG A 50 5.291 -12.589 -0.646 1.00 0.00 N ATOM 766 CA ARG A 50 5.763 -11.234 -0.387 1.00 0.00 C ATOM 767 C ARG A 50 4.651 -10.215 -0.627 1.00 0.00 C ATOM 768 O ARG A 50 4.345 -9.400 0.244 1.00 0.00 O ATOM 769 CB ARG A 50 6.965 -10.911 -1.277 1.00 0.00 C ATOM 770 CG ARG A 50 8.301 -11.279 -0.652 1.00 0.00 C ATOM 771 CD ARG A 50 8.864 -10.132 0.174 1.00 0.00 C ATOM 772 NE ARG A 50 9.990 -10.556 1.003 1.00 0.00 N ATOM 773 CZ ARG A 50 10.453 -9.851 2.029 1.00 0.00 C ATOM 774 NH1 ARG A 50 9.890 -8.695 2.350 1.00 0.00 N ATOM 775 NH2 ARG A 50 11.481 -10.303 2.735 1.00 0.00 N ATOM 0 H ARG A 50 5.771 -13.064 -1.410 1.00 0.00 H new ATOM 0 HA ARG A 50 6.067 -11.176 0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.858 -11.440 -2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.961 -9.845 -1.505 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.178 -12.158 -0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.009 -11.546 -1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.185 -9.330 -0.491 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.079 -9.724 0.810 1.00 0.00 H new ATOM 0 HE ARG A 50 10.445 -11.442 0.782 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.099 -8.345 1.809 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.247 -8.155 3.138 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.916 -11.192 2.490 1.00 0.00 H new ATOM 0 HH22 ARG A 50 11.836 -9.761 3.523 1.00 0.00 H new ATOM 789 N ILE A 51 4.053 -10.269 -1.812 1.00 0.00 N ATOM 790 CA ILE A 51 2.976 -9.353 -2.165 1.00 0.00 C ATOM 791 C ILE A 51 1.964 -9.228 -1.030 1.00 0.00 C ATOM 792 O ILE A 51 1.585 -8.124 -0.643 1.00 0.00 O ATOM 793 CB ILE A 51 2.245 -9.808 -3.443 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.207 -9.815 -4.632 1.00 0.00 C ATOM 795 CG2 ILE A 51 1.054 -8.902 -3.722 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.846 -10.828 -5.695 1.00 0.00 C ATOM 0 H ILE A 51 4.296 -10.937 -2.544 1.00 0.00 H new ATOM 0 HA ILE A 51 3.436 -8.381 -2.346 1.00 0.00 H new ATOM 0 HB ILE A 51 1.877 -10.823 -3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.226 -8.821 -5.080 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.215 -10.021 -4.272 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.547 -9.236 -4.628 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.361 -8.944 -2.882 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.400 -7.877 -3.856 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.571 -10.777 -6.507 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.856 -11.828 -5.262 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.851 -10.610 -6.083 1.00 0.00 H new ATOM 808 N GLN A 52 1.534 -10.369 -0.502 1.00 0.00 N ATOM 809 CA GLN A 52 0.568 -10.389 0.590 1.00 0.00 C ATOM 810 C GLN A 52 0.976 -9.421 1.696 1.00 0.00 C ATOM 811 O GLN A 52 0.180 -8.594 2.137 1.00 0.00 O ATOM 812 CB GLN A 52 0.435 -11.803 1.156 1.00 0.00 C ATOM 813 CG GLN A 52 0.614 -12.895 0.115 1.00 0.00 C ATOM 814 CD GLN A 52 -0.177 -14.147 0.439 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.052 -14.136 1.306 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.126 -15.236 -0.258 1.00 0.00 N ATOM 0 H GLN A 52 1.839 -11.291 -0.812 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.397 -10.073 0.194 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.174 -11.940 1.945 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.547 -11.910 1.617 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.305 -12.517 -0.859 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.671 -13.148 0.038 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.858 -15.200 -0.967 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.374 -16.108 -0.084 1.00 0.00 H new ATOM 825 N VAL A 53 2.224 -9.532 2.140 1.00 0.00 N ATOM 826 CA VAL A 53 2.740 -8.666 3.194 1.00 0.00 C ATOM 827 C VAL A 53 2.692 -7.202 2.776 1.00 0.00 C ATOM 828 O VAL A 53 2.002 -6.391 3.394 1.00 0.00 O ATOM 829 CB VAL A 53 4.189 -9.036 3.566 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.657 -8.221 4.762 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.303 -10.526 3.847 1.00 0.00 C ATOM 0 H VAL A 53 2.896 -10.213 1.786 1.00 0.00 H new ATOM 0 HA VAL A 53 2.101 -8.813 4.065 1.00 0.00 H new ATOM 0 HB VAL A 53 4.835 -8.800 2.721 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.682 -8.495 5.011 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.615 -7.160 4.518 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.010 -8.423 5.616 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.333 -10.769 4.108 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.646 -10.791 4.676 1.00 0.00 H new ATOM 0 HG23 VAL A 53 4.012 -11.087 2.959 1.00 0.00 H new ATOM 841 N TRP A 54 3.428 -6.869 1.722 1.00 0.00 N ATOM 842 CA TRP A 54 3.469 -5.500 1.219 1.00 0.00 C ATOM 843 C TRP A 54 2.083 -4.868 1.251 1.00 0.00 C ATOM 844 O TRP A 54 1.928 -3.706 1.628 1.00 0.00 O ATOM 845 CB TRP A 54 4.023 -5.476 -0.206 1.00 0.00 C ATOM 846 CG TRP A 54 4.215 -4.090 -0.744 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.403 -3.444 -0.943 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.188 -3.178 -1.151 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.175 -2.187 -1.448 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.825 -2.000 -1.586 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.793 -3.244 -1.191 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.114 -0.898 -2.053 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.088 -2.150 -1.655 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.748 -0.990 -2.082 1.00 0.00 C ATOM 0 H TRP A 54 4.005 -7.528 1.199 1.00 0.00 H new ATOM 0 HA TRP A 54 4.127 -4.920 1.866 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.978 -6.002 -0.226 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.345 -6.022 -0.861 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.377 -3.860 -0.734 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.895 -1.503 -1.682 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.275 -4.134 -0.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.621 -0.003 -2.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.009 -2.190 -1.689 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.168 -0.152 -2.441 1.00 0.00 H new ATOM 865 N PHE A 55 1.076 -5.638 0.852 1.00 0.00 N ATOM 866 CA PHE A 55 -0.299 -5.151 0.833 1.00 0.00 C ATOM 867 C PHE A 55 -0.859 -5.051 2.250 1.00 0.00 C ATOM 868 O PHE A 55 -1.494 -4.060 2.608 1.00 0.00 O ATOM 869 CB PHE A 55 -1.178 -6.075 -0.011 1.00 0.00 C ATOM 870 CG PHE A 55 -1.195 -5.717 -1.470 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.069 -5.901 -2.255 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.338 -5.198 -2.056 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.081 -5.572 -3.597 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.357 -4.867 -3.399 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.228 -5.056 -4.170 1.00 0.00 C ATOM 0 H PHE A 55 1.186 -6.602 0.537 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.300 -4.156 0.389 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.825 -7.100 0.099 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.197 -6.046 0.374 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.829 -6.306 -1.813 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.225 -5.050 -1.457 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.805 -5.718 -4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.254 -4.461 -3.843 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.241 -4.801 -5.219 1.00 0.00 H new ATOM 885 N SER A 56 -0.620 -6.087 3.049 1.00 0.00 N ATOM 886 CA SER A 56 -1.104 -6.118 4.423 1.00 0.00 C ATOM 887 C SER A 56 -0.732 -4.835 5.160 1.00 0.00 C ATOM 888 O SER A 56 -1.583 -4.188 5.769 1.00 0.00 O ATOM 889 CB SER A 56 -0.527 -7.329 5.161 1.00 0.00 C ATOM 890 OG SER A 56 -0.967 -7.362 6.507 1.00 0.00 O ATOM 0 H SER A 56 -0.094 -6.915 2.768 1.00 0.00 H new ATOM 0 HA SER A 56 -2.191 -6.199 4.398 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.828 -8.246 4.654 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.562 -7.292 5.132 1.00 0.00 H new ATOM 0 HG SER A 56 -0.586 -8.145 6.957 1.00 0.00 H new ATOM 896 N ASN A 57 0.546 -4.475 5.101 1.00 0.00 N ATOM 897 CA ASN A 57 1.032 -3.270 5.762 1.00 0.00 C ATOM 898 C ASN A 57 0.496 -2.017 5.074 1.00 0.00 C ATOM 899 O ASN A 57 0.387 -0.957 5.690 1.00 0.00 O ATOM 900 CB ASN A 57 2.562 -3.247 5.768 1.00 0.00 C ATOM 901 CG ASN A 57 3.149 -4.111 6.866 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.005 -3.810 8.052 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.816 -5.191 6.476 1.00 0.00 N ATOM 0 H ASN A 57 1.264 -5.001 4.602 1.00 0.00 H new ATOM 0 HA ASN A 57 0.672 -3.280 6.791 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.932 -3.591 4.802 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.907 -2.221 5.894 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.234 -5.810 7.170 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.910 -5.401 5.482 1.00 0.00 H new ATOM 910 N ARG A 58 0.162 -2.149 3.794 1.00 0.00 N ATOM 911 CA ARG A 58 -0.362 -1.029 3.023 1.00 0.00 C ATOM 912 C ARG A 58 -1.765 -0.655 3.491 1.00 0.00 C ATOM 913 O ARG A 58 -2.055 0.515 3.741 1.00 0.00 O ATOM 914 CB ARG A 58 -0.386 -1.376 1.533 1.00 0.00 C ATOM 915 CG ARG A 58 -0.231 -0.167 0.624 1.00 0.00 C ATOM 916 CD ARG A 58 1.116 0.511 0.823 1.00 0.00 C ATOM 917 NE ARG A 58 2.221 -0.441 0.766 1.00 0.00 N ATOM 918 CZ ARG A 58 3.483 -0.117 1.027 1.00 0.00 C ATOM 919 NH1 ARG A 58 3.796 1.126 1.363 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.434 -1.040 0.954 1.00 0.00 N ATOM 0 H ARG A 58 0.245 -3.020 3.270 1.00 0.00 H new ATOM 0 HA ARG A 58 0.295 -0.173 3.180 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.414 -2.085 1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.326 -1.877 1.300 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.333 -0.477 -0.416 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.031 0.545 0.825 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.255 1.274 0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.126 1.021 1.786 1.00 0.00 H new ATOM 0 HE ARG A 58 2.013 -1.407 0.512 1.00 0.00 H new ATOM 0 HH11 ARG A 58 3.067 1.837 1.422 1.00 0.00 H new ATOM 0 HH12 ARG A 58 4.766 1.372 1.563 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.196 -1.998 0.698 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.403 -0.791 1.154 1.00 0.00 H new