USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 340 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 HIS : no HD1:sc= -9.28! C(o=-9.3!,f=-9!) USER MOD Single : A 16 ASN : amide:sc= -0.0693 K(o=-0.069,f=-1.5!) USER MOD Single : A 17 LYS NZ :NH3+ -125:sc= 0.279 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0861 X(o=-0.086,f=-0.013) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0919) USER MOD Single : A 39 MET CE :methyl 162:sc= -0.251 (180deg=-0.901) USER MOD Single : A 40 ASN : amide:sc= -1.33! C(o=-1.3!,f=-3.1!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0222 USER MOD Single : A 48 ASN : amide:sc= -0.235 K(o=-0.23,f=-2.5!) USER MOD Single : A 51 SER OG : rot 80:sc= 0.627 USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 216 N GLU A 13 8.717 4.807 -3.863 1.00 0.00 N ATOM 217 CA GLU A 13 9.361 3.492 -3.595 1.00 0.00 C ATOM 218 C GLU A 13 8.392 2.604 -2.814 1.00 0.00 C ATOM 219 O GLU A 13 8.104 1.489 -3.200 1.00 0.00 O ATOM 220 CB GLU A 13 10.629 3.709 -2.770 1.00 0.00 C ATOM 221 CG GLU A 13 11.514 2.463 -2.851 1.00 0.00 C ATOM 222 CD GLU A 13 11.738 1.903 -1.446 1.00 0.00 C ATOM 223 OE1 GLU A 13 12.443 2.541 -0.680 1.00 0.00 O ATOM 224 OE2 GLU A 13 11.202 0.846 -1.157 1.00 0.00 O ATOM 0 HA GLU A 13 9.618 3.010 -4.538 1.00 0.00 H new ATOM 0 HB2 GLU A 13 11.172 4.578 -3.141 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.369 3.916 -1.732 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.043 1.710 -3.483 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.470 2.713 -3.311 1.00 0.00 H new ATOM 231 N LEU A 14 7.889 3.093 -1.714 1.00 0.00 N ATOM 232 CA LEU A 14 6.940 2.281 -0.900 1.00 0.00 C ATOM 233 C LEU A 14 5.677 1.979 -1.713 1.00 0.00 C ATOM 234 O LEU A 14 4.939 1.064 -1.408 1.00 0.00 O ATOM 235 CB LEU A 14 6.554 3.057 0.359 1.00 0.00 C ATOM 236 CG LEU A 14 7.516 2.695 1.489 1.00 0.00 C ATOM 237 CD1 LEU A 14 7.267 3.614 2.685 1.00 0.00 C ATOM 238 CD2 LEU A 14 7.283 1.242 1.909 1.00 0.00 C ATOM 0 H LEU A 14 8.094 4.021 -1.343 1.00 0.00 H new ATOM 0 HA LEU A 14 7.423 1.344 -0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.590 4.129 0.165 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.530 2.819 0.647 1.00 0.00 H new ATOM 0 HG LEU A 14 8.543 2.816 1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.953 3.356 3.491 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.430 4.650 2.388 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.240 3.492 3.030 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.969 0.982 2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.256 1.123 2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.458 0.585 1.057 1.00 0.00 H new ATOM 250 N HIS A 15 5.418 2.745 -2.735 1.00 0.00 N ATOM 251 CA HIS A 15 4.196 2.506 -3.556 1.00 0.00 C ATOM 252 C HIS A 15 4.435 1.342 -4.520 1.00 0.00 C ATOM 253 O HIS A 15 3.506 0.716 -4.992 1.00 0.00 O ATOM 254 CB HIS A 15 3.868 3.770 -4.351 1.00 0.00 C ATOM 255 CG HIS A 15 2.462 3.683 -4.877 1.00 0.00 C ATOM 256 ND1 HIS A 15 1.957 4.592 -5.793 1.00 0.00 N ATOM 257 CD2 HIS A 15 1.441 2.799 -4.625 1.00 0.00 C ATOM 258 CE1 HIS A 15 0.687 4.240 -6.056 1.00 0.00 C ATOM 259 NE2 HIS A 15 0.322 3.153 -5.371 1.00 0.00 N ATOM 0 H HIS A 15 5.999 3.527 -3.038 1.00 0.00 H new ATOM 0 HA HIS A 15 3.362 2.258 -2.899 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.976 4.650 -3.716 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.570 3.885 -5.177 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.499 1.958 -3.950 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.040 4.771 -6.738 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.583 2.683 -5.391 1.00 0.00 H new ATOM 267 N ASN A 16 5.670 1.050 -4.824 1.00 0.00 N ATOM 268 CA ASN A 16 5.958 -0.071 -5.763 1.00 0.00 C ATOM 269 C ASN A 16 5.804 -1.409 -5.035 1.00 0.00 C ATOM 270 O ASN A 16 5.441 -2.408 -5.625 1.00 0.00 O ATOM 271 CB ASN A 16 7.387 0.063 -6.294 1.00 0.00 C ATOM 272 CG ASN A 16 7.391 0.973 -7.523 1.00 0.00 C ATOM 273 OD1 ASN A 16 6.419 1.649 -7.796 1.00 0.00 O ATOM 274 ND2 ASN A 16 8.452 1.021 -8.281 1.00 0.00 N ATOM 0 H ASN A 16 6.490 1.538 -4.464 1.00 0.00 H new ATOM 0 HA ASN A 16 5.256 -0.033 -6.596 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.036 0.475 -5.521 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.783 -0.919 -6.554 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.465 1.626 -9.102 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.268 0.454 -8.052 1.00 0.00 H new ATOM 281 N LYS A 17 6.079 -1.440 -3.760 1.00 0.00 N ATOM 282 CA LYS A 17 5.947 -2.717 -3.003 1.00 0.00 C ATOM 283 C LYS A 17 4.470 -2.990 -2.717 1.00 0.00 C ATOM 284 O LYS A 17 3.999 -4.103 -2.844 1.00 0.00 O ATOM 285 CB LYS A 17 6.709 -2.607 -1.681 1.00 0.00 C ATOM 286 CG LYS A 17 8.208 -2.486 -1.963 1.00 0.00 C ATOM 287 CD LYS A 17 8.990 -2.691 -0.664 1.00 0.00 C ATOM 288 CE LYS A 17 10.375 -3.257 -0.986 1.00 0.00 C ATOM 289 NZ LYS A 17 11.343 -2.136 -1.152 1.00 0.00 N ATOM 0 H LYS A 17 6.389 -0.638 -3.211 1.00 0.00 H new ATOM 0 HA LYS A 17 6.360 -3.534 -3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.363 -1.739 -1.121 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.514 -3.483 -1.063 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.511 -3.227 -2.703 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.432 -1.506 -2.384 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.087 -1.745 -0.132 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.451 -3.373 -0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.704 -3.920 -0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.333 -3.854 -1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.809 -2.214 -2.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.837 -1.229 -1.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.059 -2.181 -0.399 1.00 0.00 H new ATOM 303 N PHE A 18 3.734 -1.985 -2.331 1.00 0.00 N ATOM 304 CA PHE A 18 2.289 -2.188 -2.035 1.00 0.00 C ATOM 305 C PHE A 18 1.518 -2.379 -3.343 1.00 0.00 C ATOM 306 O PHE A 18 0.469 -2.991 -3.372 1.00 0.00 O ATOM 307 CB PHE A 18 1.744 -0.963 -1.299 1.00 0.00 C ATOM 308 CG PHE A 18 0.248 -1.096 -1.137 1.00 0.00 C ATOM 309 CD1 PHE A 18 -0.290 -2.218 -0.495 1.00 0.00 C ATOM 310 CD2 PHE A 18 -0.599 -0.096 -1.630 1.00 0.00 C ATOM 311 CE1 PHE A 18 -1.677 -2.338 -0.345 1.00 0.00 C ATOM 312 CE2 PHE A 18 -1.986 -0.219 -1.480 1.00 0.00 C ATOM 313 CZ PHE A 18 -2.525 -1.339 -0.837 1.00 0.00 C ATOM 0 H PHE A 18 4.072 -1.031 -2.208 1.00 0.00 H new ATOM 0 HA PHE A 18 2.169 -3.074 -1.411 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.219 -0.871 -0.322 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.981 -0.056 -1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.364 -2.990 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.183 0.769 -2.125 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.093 -3.202 0.151 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.640 0.551 -1.861 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.595 -1.432 -0.720 1.00 0.00 H new ATOM 323 N LEU A 19 2.026 -1.859 -4.427 1.00 0.00 N ATOM 324 CA LEU A 19 1.315 -2.013 -5.726 1.00 0.00 C ATOM 325 C LEU A 19 1.640 -3.377 -6.333 1.00 0.00 C ATOM 326 O LEU A 19 0.816 -3.986 -6.985 1.00 0.00 O ATOM 327 CB LEU A 19 1.760 -0.909 -6.688 1.00 0.00 C ATOM 328 CG LEU A 19 0.845 0.306 -6.533 1.00 0.00 C ATOM 329 CD1 LEU A 19 1.436 1.491 -7.298 1.00 0.00 C ATOM 330 CD2 LEU A 19 -0.539 -0.023 -7.095 1.00 0.00 C ATOM 0 H LEU A 19 2.900 -1.336 -4.469 1.00 0.00 H new ATOM 0 HA LEU A 19 0.241 -1.939 -5.558 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.793 -0.628 -6.482 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.727 -1.273 -7.715 1.00 0.00 H new ATOM 0 HG LEU A 19 0.758 0.562 -5.477 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.784 2.357 -7.188 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.423 1.726 -6.899 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.524 1.235 -8.354 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.192 0.843 -6.985 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.451 -0.279 -8.151 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.961 -0.867 -6.551 1.00 0.00 H new ATOM 342 N ALA A 20 2.832 -3.864 -6.129 1.00 0.00 N ATOM 343 CA ALA A 20 3.194 -5.189 -6.703 1.00 0.00 C ATOM 344 C ALA A 20 2.600 -6.296 -5.835 1.00 0.00 C ATOM 345 O ALA A 20 2.386 -7.402 -6.286 1.00 0.00 O ATOM 346 CB ALA A 20 4.717 -5.331 -6.753 1.00 0.00 C ATOM 0 H ALA A 20 3.568 -3.404 -5.592 1.00 0.00 H new ATOM 0 HA ALA A 20 2.796 -5.268 -7.714 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.978 -6.302 -7.174 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.136 -4.541 -7.376 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.123 -5.251 -5.745 1.00 0.00 H new ATOM 352 N ALA A 21 2.321 -6.006 -4.595 1.00 0.00 N ATOM 353 CA ALA A 21 1.728 -7.045 -3.712 1.00 0.00 C ATOM 354 C ALA A 21 0.238 -7.164 -4.030 1.00 0.00 C ATOM 355 O ALA A 21 -0.310 -8.245 -4.100 1.00 0.00 O ATOM 356 CB ALA A 21 1.912 -6.644 -2.247 1.00 0.00 C ATOM 0 H ALA A 21 2.478 -5.098 -4.157 1.00 0.00 H new ATOM 0 HA ALA A 21 2.222 -8.002 -3.881 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.476 -7.408 -1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.975 -6.547 -2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.416 -5.690 -2.066 1.00 0.00 H new ATOM 362 N VAL A 22 -0.416 -6.056 -4.237 1.00 0.00 N ATOM 363 CA VAL A 22 -1.866 -6.097 -4.566 1.00 0.00 C ATOM 364 C VAL A 22 -2.045 -6.770 -5.922 1.00 0.00 C ATOM 365 O VAL A 22 -2.864 -7.651 -6.092 1.00 0.00 O ATOM 366 CB VAL A 22 -2.402 -4.670 -4.644 1.00 0.00 C ATOM 367 CG1 VAL A 22 -3.926 -4.702 -4.724 1.00 0.00 C ATOM 368 CG2 VAL A 22 -1.967 -3.897 -3.400 1.00 0.00 C ATOM 0 H VAL A 22 -0.008 -5.122 -4.192 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.406 -6.652 -3.799 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.006 -4.178 -5.532 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.309 -3.683 -4.780 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.232 -5.254 -5.613 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.327 -5.192 -3.837 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.349 -2.877 -3.453 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.363 -4.387 -2.510 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.878 -3.875 -3.348 1.00 0.00 H new ATOM 378 N ASP A 23 -1.277 -6.356 -6.887 1.00 0.00 N ATOM 379 CA ASP A 23 -1.382 -6.959 -8.242 1.00 0.00 C ATOM 380 C ASP A 23 -1.034 -8.443 -8.163 1.00 0.00 C ATOM 381 O ASP A 23 -1.702 -9.282 -8.735 1.00 0.00 O ATOM 382 CB ASP A 23 -0.394 -6.258 -9.168 1.00 0.00 C ATOM 383 CG ASP A 23 -0.795 -6.491 -10.626 1.00 0.00 C ATOM 384 OD1 ASP A 23 -1.843 -7.077 -10.846 1.00 0.00 O ATOM 385 OD2 ASP A 23 -0.049 -6.079 -11.499 1.00 0.00 O ATOM 0 H ASP A 23 -0.576 -5.621 -6.795 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.397 -6.844 -8.623 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.375 -5.190 -8.953 1.00 0.00 H new ATOM 0 HB3 ASP A 23 0.613 -6.636 -8.993 1.00 0.00 H new ATOM 390 N HIS A 24 0.013 -8.769 -7.463 1.00 0.00 N ATOM 391 CA HIS A 24 0.419 -10.198 -7.346 1.00 0.00 C ATOM 392 C HIS A 24 -0.699 -11.001 -6.673 1.00 0.00 C ATOM 393 O HIS A 24 -0.788 -12.202 -6.826 1.00 0.00 O ATOM 394 CB HIS A 24 1.695 -10.300 -6.507 1.00 0.00 C ATOM 395 CG HIS A 24 2.152 -11.732 -6.465 1.00 0.00 C ATOM 396 ND1 HIS A 24 2.711 -12.298 -5.330 1.00 0.00 N ATOM 397 CD2 HIS A 24 2.137 -12.728 -7.411 1.00 0.00 C ATOM 398 CE1 HIS A 24 3.007 -13.579 -5.618 1.00 0.00 C ATOM 399 NE2 HIS A 24 2.677 -13.893 -6.874 1.00 0.00 N ATOM 0 H HIS A 24 0.608 -8.107 -6.965 1.00 0.00 H new ATOM 0 HA HIS A 24 0.603 -10.601 -8.342 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.475 -9.670 -6.934 1.00 0.00 H new ATOM 0 HB3 HIS A 24 1.509 -9.936 -5.496 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.763 -12.623 -8.419 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.456 -14.269 -4.919 1.00 0.00 H new ATOM 0 HE2 HIS A 24 2.795 -14.793 -7.339 1.00 0.00 H new ATOM 407 N LEU A 25 -1.548 -10.352 -5.924 1.00 0.00 N ATOM 408 CA LEU A 25 -2.648 -11.089 -5.240 1.00 0.00 C ATOM 409 C LEU A 25 -3.984 -10.763 -5.910 1.00 0.00 C ATOM 410 O LEU A 25 -5.012 -11.303 -5.553 1.00 0.00 O ATOM 411 CB LEU A 25 -2.709 -10.664 -3.772 1.00 0.00 C ATOM 412 CG LEU A 25 -1.296 -10.608 -3.189 1.00 0.00 C ATOM 413 CD1 LEU A 25 -1.247 -9.554 -2.084 1.00 0.00 C ATOM 414 CD2 LEU A 25 -0.933 -11.975 -2.606 1.00 0.00 C ATOM 0 H LEU A 25 -1.528 -9.346 -5.756 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.458 -12.160 -5.308 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.187 -9.688 -3.686 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.318 -11.368 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.586 -10.347 -3.974 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.241 -9.511 -1.666 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.510 -8.580 -2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.955 -9.817 -1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.074 -11.937 -2.190 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.641 -12.235 -1.819 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.972 -12.728 -3.393 1.00 0.00 H new ATOM 426 N GLY A 26 -3.983 -9.880 -6.869 1.00 0.00 N ATOM 427 CA GLY A 26 -5.260 -9.518 -7.543 1.00 0.00 C ATOM 428 C GLY A 26 -5.940 -8.404 -6.749 1.00 0.00 C ATOM 429 O GLY A 26 -6.439 -8.619 -5.664 1.00 0.00 O ATOM 0 H GLY A 26 -3.155 -9.394 -7.214 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.067 -9.189 -8.564 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.913 -10.389 -7.606 1.00 0.00 H new ATOM 433 N VAL A 27 -5.955 -7.213 -7.278 1.00 0.00 N ATOM 434 CA VAL A 27 -6.594 -6.078 -6.552 1.00 0.00 C ATOM 435 C VAL A 27 -8.034 -6.441 -6.192 1.00 0.00 C ATOM 436 O VAL A 27 -8.641 -5.835 -5.333 1.00 0.00 O ATOM 437 CB VAL A 27 -6.590 -4.837 -7.446 1.00 0.00 C ATOM 438 CG1 VAL A 27 -7.508 -5.069 -8.647 1.00 0.00 C ATOM 439 CG2 VAL A 27 -7.092 -3.633 -6.645 1.00 0.00 C ATOM 0 H VAL A 27 -5.552 -6.975 -8.184 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.035 -5.873 -5.639 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.576 -4.645 -7.797 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.505 -4.184 -9.284 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.152 -5.927 -9.217 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.523 -5.261 -8.298 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.090 -2.747 -7.280 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.106 -3.826 -6.295 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.438 -3.467 -5.789 1.00 0.00 H new ATOM 449 N GLU A 28 -8.587 -7.424 -6.845 1.00 0.00 N ATOM 450 CA GLU A 28 -9.992 -7.821 -6.541 1.00 0.00 C ATOM 451 C GLU A 28 -10.075 -8.382 -5.120 1.00 0.00 C ATOM 452 O GLU A 28 -10.952 -8.031 -4.356 1.00 0.00 O ATOM 453 CB GLU A 28 -10.446 -8.894 -7.533 1.00 0.00 C ATOM 454 CG GLU A 28 -9.835 -8.617 -8.908 1.00 0.00 C ATOM 455 CD GLU A 28 -8.806 -9.699 -9.236 1.00 0.00 C ATOM 456 OE1 GLU A 28 -8.135 -10.148 -8.321 1.00 0.00 O ATOM 457 OE2 GLU A 28 -8.707 -10.063 -10.397 1.00 0.00 O ATOM 0 H GLU A 28 -8.129 -7.970 -7.575 1.00 0.00 H new ATOM 0 HA GLU A 28 -10.637 -6.946 -6.625 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -10.142 -9.880 -7.181 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -11.534 -8.902 -7.603 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.616 -8.601 -9.668 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.361 -7.635 -8.916 1.00 0.00 H new ATOM 464 N ARG A 29 -9.176 -9.257 -4.764 1.00 0.00 N ATOM 465 CA ARG A 29 -9.212 -9.848 -3.396 1.00 0.00 C ATOM 466 C ARG A 29 -7.945 -9.461 -2.627 1.00 0.00 C ATOM 467 O ARG A 29 -7.640 -10.027 -1.596 1.00 0.00 O ATOM 468 CB ARG A 29 -9.294 -11.372 -3.503 1.00 0.00 C ATOM 469 CG ARG A 29 -10.754 -11.794 -3.676 1.00 0.00 C ATOM 470 CD ARG A 29 -11.010 -12.164 -5.139 1.00 0.00 C ATOM 471 NE ARG A 29 -12.474 -12.129 -5.411 1.00 0.00 N ATOM 472 CZ ARG A 29 -13.242 -13.091 -4.978 1.00 0.00 C ATOM 473 NH1 ARG A 29 -12.818 -14.325 -5.004 1.00 0.00 N ATOM 474 NH2 ARG A 29 -14.433 -12.819 -4.518 1.00 0.00 N ATOM 0 H ARG A 29 -8.418 -9.589 -5.361 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.085 -9.468 -2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.701 -11.720 -4.349 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.875 -11.833 -2.609 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.977 -12.644 -3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.416 -10.983 -3.374 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.490 -11.468 -5.798 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.614 -13.158 -5.349 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.876 -11.353 -5.936 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.887 -14.537 -5.363 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.418 -15.078 -4.666 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.764 -11.854 -4.497 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.033 -13.571 -4.180 1.00 0.00 H new ATOM 488 N ALA A 30 -7.204 -8.508 -3.118 1.00 0.00 N ATOM 489 CA ALA A 30 -5.957 -8.099 -2.411 1.00 0.00 C ATOM 490 C ALA A 30 -6.312 -7.237 -1.199 1.00 0.00 C ATOM 491 O ALA A 30 -6.526 -6.048 -1.312 1.00 0.00 O ATOM 492 CB ALA A 30 -5.068 -7.297 -3.361 1.00 0.00 C ATOM 0 H ALA A 30 -7.406 -7.995 -3.976 1.00 0.00 H new ATOM 0 HA ALA A 30 -5.424 -8.990 -2.079 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.157 -6.999 -2.842 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.810 -7.911 -4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.602 -6.408 -3.696 1.00 0.00 H new ATOM 498 N VAL A 31 -6.366 -7.827 -0.038 1.00 0.00 N ATOM 499 CA VAL A 31 -6.696 -7.041 1.181 1.00 0.00 C ATOM 500 C VAL A 31 -5.398 -6.515 1.799 1.00 0.00 C ATOM 501 O VAL A 31 -4.334 -7.038 1.532 1.00 0.00 O ATOM 502 CB VAL A 31 -7.414 -7.943 2.188 1.00 0.00 C ATOM 503 CG1 VAL A 31 -8.701 -8.483 1.565 1.00 0.00 C ATOM 504 CG2 VAL A 31 -6.501 -9.113 2.563 1.00 0.00 C ATOM 0 H VAL A 31 -6.196 -8.820 0.119 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.345 -6.205 0.920 1.00 0.00 H new ATOM 0 HB VAL A 31 -7.657 -7.368 3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -9.211 -9.125 2.283 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.352 -7.651 1.296 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -8.459 -9.058 0.671 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -7.010 -9.757 3.280 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.259 -9.687 1.668 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.583 -8.730 3.008 1.00 0.00 H new ATOM 514 N PRO A 32 -5.522 -5.497 2.609 1.00 0.00 N ATOM 515 CA PRO A 32 -4.366 -4.882 3.282 1.00 0.00 C ATOM 516 C PRO A 32 -3.905 -5.768 4.441 1.00 0.00 C ATOM 517 O PRO A 32 -2.772 -5.699 4.876 1.00 0.00 O ATOM 518 CB PRO A 32 -4.911 -3.542 3.783 1.00 0.00 C ATOM 519 CG PRO A 32 -6.447 -3.700 3.866 1.00 0.00 C ATOM 520 CD PRO A 32 -6.819 -4.868 2.932 1.00 0.00 C ATOM 0 HA PRO A 32 -3.499 -4.757 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.493 -3.293 4.758 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.640 -2.734 3.104 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.761 -3.907 4.889 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.948 -2.782 3.558 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -7.492 -5.571 3.422 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -7.326 -4.515 2.034 1.00 0.00 H new ATOM 528 N LYS A 33 -4.773 -6.605 4.936 1.00 0.00 N ATOM 529 CA LYS A 33 -4.390 -7.502 6.055 1.00 0.00 C ATOM 530 C LYS A 33 -3.371 -8.525 5.555 1.00 0.00 C ATOM 531 O LYS A 33 -2.317 -8.700 6.131 1.00 0.00 O ATOM 532 CB LYS A 33 -5.641 -8.222 6.562 1.00 0.00 C ATOM 533 CG LYS A 33 -5.238 -9.406 7.443 1.00 0.00 C ATOM 534 CD LYS A 33 -5.387 -10.704 6.647 1.00 0.00 C ATOM 535 CE LYS A 33 -6.423 -11.603 7.327 1.00 0.00 C ATOM 536 NZ LYS A 33 -7.793 -11.136 6.974 1.00 0.00 N ATOM 0 H LYS A 33 -5.735 -6.705 4.611 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.948 -6.923 6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.264 -7.531 7.129 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.237 -8.571 5.719 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.208 -9.289 7.780 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.863 -9.439 8.335 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.696 -10.483 5.625 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.428 -11.218 6.586 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.287 -12.637 7.010 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.287 -11.580 8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.497 -11.746 7.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.920 -10.156 7.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.920 -11.180 5.943 1.00 0.00 H new ATOM 550 N LYS A 34 -3.673 -9.200 4.481 1.00 0.00 N ATOM 551 CA LYS A 34 -2.714 -10.203 3.947 1.00 0.00 C ATOM 552 C LYS A 34 -1.498 -9.476 3.388 1.00 0.00 C ATOM 553 O LYS A 34 -0.371 -9.859 3.628 1.00 0.00 O ATOM 554 CB LYS A 34 -3.385 -11.019 2.839 1.00 0.00 C ATOM 555 CG LYS A 34 -4.190 -12.162 3.460 1.00 0.00 C ATOM 556 CD LYS A 34 -3.246 -13.116 4.192 1.00 0.00 C ATOM 557 CE LYS A 34 -3.912 -14.486 4.335 1.00 0.00 C ATOM 558 NZ LYS A 34 -4.764 -14.500 5.558 1.00 0.00 N ATOM 0 H LYS A 34 -4.540 -9.100 3.952 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.403 -10.878 4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.040 -10.379 2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.631 -11.418 2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.930 -11.764 4.154 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.736 -12.699 2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.310 -13.211 3.642 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.999 -12.716 5.175 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.518 -14.701 3.455 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.153 -15.266 4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.066 -15.475 5.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.220 -14.133 6.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.601 -13.903 5.405 1.00 0.00 H new ATOM 572 N ILE A 35 -1.708 -8.419 2.651 1.00 0.00 N ATOM 573 CA ILE A 35 -0.548 -7.678 2.101 1.00 0.00 C ATOM 574 C ILE A 35 0.267 -7.119 3.262 1.00 0.00 C ATOM 575 O ILE A 35 1.449 -6.868 3.137 1.00 0.00 O ATOM 576 CB ILE A 35 -1.029 -6.543 1.203 1.00 0.00 C ATOM 577 CG1 ILE A 35 -1.683 -7.155 -0.049 1.00 0.00 C ATOM 578 CG2 ILE A 35 0.169 -5.667 0.814 1.00 0.00 C ATOM 579 CD1 ILE A 35 -1.507 -6.235 -1.262 1.00 0.00 C ATOM 0 H ILE A 35 -2.625 -8.043 2.410 1.00 0.00 H new ATOM 0 HA ILE A 35 0.070 -8.349 1.504 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.759 -5.922 1.723 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.238 -8.128 -0.258 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.744 -7.322 0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.168 -4.854 0.172 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.625 -5.254 1.714 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.903 -6.271 0.280 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.977 -6.689 -2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.974 -5.271 -1.058 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.445 -6.090 -1.457 1.00 0.00 H new ATOM 591 N LEU A 36 -0.346 -6.939 4.402 1.00 0.00 N ATOM 592 CA LEU A 36 0.417 -6.421 5.567 1.00 0.00 C ATOM 593 C LEU A 36 1.644 -7.307 5.751 1.00 0.00 C ATOM 594 O LEU A 36 2.729 -6.836 6.033 1.00 0.00 O ATOM 595 CB LEU A 36 -0.450 -6.470 6.826 1.00 0.00 C ATOM 596 CG LEU A 36 0.397 -6.101 8.045 1.00 0.00 C ATOM 597 CD1 LEU A 36 0.710 -4.605 8.016 1.00 0.00 C ATOM 598 CD2 LEU A 36 -0.377 -6.435 9.322 1.00 0.00 C ATOM 0 H LEU A 36 -1.334 -7.127 4.573 1.00 0.00 H new ATOM 0 HA LEU A 36 0.713 -5.386 5.395 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.288 -5.780 6.730 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.871 -7.467 6.951 1.00 0.00 H new ATOM 0 HG LEU A 36 1.329 -6.667 8.025 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.314 -4.343 8.885 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.261 -4.366 7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.221 -4.038 8.036 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.225 -6.173 10.192 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.308 -5.869 9.342 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.600 -7.502 9.344 1.00 0.00 H new ATOM 610 N ASP A 37 1.485 -8.590 5.566 1.00 0.00 N ATOM 611 CA ASP A 37 2.651 -9.503 5.701 1.00 0.00 C ATOM 612 C ASP A 37 3.563 -9.292 4.494 1.00 0.00 C ATOM 613 O ASP A 37 4.773 -9.331 4.594 1.00 0.00 O ATOM 614 CB ASP A 37 2.170 -10.956 5.733 1.00 0.00 C ATOM 615 CG ASP A 37 1.979 -11.401 7.184 1.00 0.00 C ATOM 616 OD1 ASP A 37 2.975 -11.535 7.877 1.00 0.00 O ATOM 617 OD2 ASP A 37 0.843 -11.604 7.578 1.00 0.00 O ATOM 0 H ASP A 37 0.602 -9.042 5.328 1.00 0.00 H new ATOM 0 HA ASP A 37 3.189 -9.291 6.625 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.232 -11.051 5.186 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.895 -11.601 5.237 1.00 0.00 H new ATOM 622 N LEU A 38 2.979 -9.054 3.349 1.00 0.00 N ATOM 623 CA LEU A 38 3.788 -8.823 2.122 1.00 0.00 C ATOM 624 C LEU A 38 4.736 -7.645 2.357 1.00 0.00 C ATOM 625 O LEU A 38 5.807 -7.574 1.788 1.00 0.00 O ATOM 626 CB LEU A 38 2.847 -8.496 0.960 1.00 0.00 C ATOM 627 CG LEU A 38 2.349 -9.795 0.327 1.00 0.00 C ATOM 628 CD1 LEU A 38 0.942 -9.588 -0.236 1.00 0.00 C ATOM 629 CD2 LEU A 38 3.288 -10.194 -0.810 1.00 0.00 C ATOM 0 H LEU A 38 1.969 -9.010 3.213 1.00 0.00 H new ATOM 0 HA LEU A 38 4.369 -9.715 1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.003 -7.906 1.317 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.367 -7.892 0.216 1.00 0.00 H new ATOM 0 HG LEU A 38 2.327 -10.579 1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.590 -10.516 -0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.267 -9.297 0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.965 -8.803 -0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.936 -11.120 -1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.305 -9.405 -1.562 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.294 -10.342 -0.416 1.00 0.00 H new ATOM 641 N MET A 39 4.349 -6.719 3.191 1.00 0.00 N ATOM 642 CA MET A 39 5.225 -5.547 3.462 1.00 0.00 C ATOM 643 C MET A 39 6.261 -5.919 4.526 1.00 0.00 C ATOM 644 O MET A 39 7.443 -5.691 4.362 1.00 0.00 O ATOM 645 CB MET A 39 4.372 -4.380 3.965 1.00 0.00 C ATOM 646 CG MET A 39 3.306 -4.041 2.921 1.00 0.00 C ATOM 647 SD MET A 39 2.612 -2.408 3.273 1.00 0.00 S ATOM 648 CE MET A 39 3.530 -1.493 2.010 1.00 0.00 C ATOM 0 H MET A 39 3.463 -6.725 3.696 1.00 0.00 H new ATOM 0 HA MET A 39 5.736 -5.255 2.545 1.00 0.00 H new ATOM 0 HB2 MET A 39 3.899 -4.643 4.911 1.00 0.00 H new ATOM 0 HB3 MET A 39 5.001 -3.510 4.154 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.743 -4.054 1.922 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.517 -4.793 2.934 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.041 -0.537 1.826 1.00 0.00 H new ATOM 0 HE2 MET A 39 4.549 -1.319 2.356 1.00 0.00 H new ATOM 0 HE3 MET A 39 3.554 -2.072 1.087 1.00 0.00 H new ATOM 658 N ASN A 40 5.827 -6.490 5.617 1.00 0.00 N ATOM 659 CA ASN A 40 6.786 -6.875 6.690 1.00 0.00 C ATOM 660 C ASN A 40 7.621 -5.655 7.080 1.00 0.00 C ATOM 661 O ASN A 40 8.725 -5.773 7.572 1.00 0.00 O ATOM 662 CB ASN A 40 7.708 -7.987 6.182 1.00 0.00 C ATOM 663 CG ASN A 40 8.722 -8.347 7.269 1.00 0.00 C ATOM 664 OD1 ASN A 40 8.468 -8.151 8.442 1.00 0.00 O ATOM 665 ND2 ASN A 40 9.869 -8.867 6.929 1.00 0.00 N ATOM 0 H ASN A 40 4.849 -6.706 5.811 1.00 0.00 H new ATOM 0 HA ASN A 40 6.236 -7.235 7.559 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.121 -8.865 5.912 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.226 -7.660 5.280 1.00 0.00 H new ATOM 0 HD21 ASN A 40 10.552 -9.109 7.647 1.00 0.00 H new ATOM 0 HD22 ASN A 40 10.083 -9.032 5.945 1.00 0.00 H new ATOM 672 N VAL A 41 7.097 -4.481 6.863 1.00 0.00 N ATOM 673 CA VAL A 41 7.850 -3.246 7.217 1.00 0.00 C ATOM 674 C VAL A 41 7.627 -2.920 8.696 1.00 0.00 C ATOM 675 O VAL A 41 6.555 -3.130 9.231 1.00 0.00 O ATOM 676 CB VAL A 41 7.349 -2.081 6.362 1.00 0.00 C ATOM 677 CG1 VAL A 41 8.133 -0.814 6.708 1.00 0.00 C ATOM 678 CG2 VAL A 41 7.545 -2.409 4.880 1.00 0.00 C ATOM 0 H VAL A 41 6.176 -4.323 6.454 1.00 0.00 H new ATOM 0 HA VAL A 41 8.913 -3.404 7.033 1.00 0.00 H new ATOM 0 HB VAL A 41 6.290 -1.919 6.562 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.774 0.014 6.097 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.992 -0.575 7.762 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.193 -0.977 6.511 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.187 -1.577 4.273 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.604 -2.574 4.681 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.984 -3.309 4.629 1.00 0.00 H new ATOM 688 N ASP A 42 8.624 -2.406 9.361 1.00 0.00 N ATOM 689 CA ASP A 42 8.457 -2.065 10.801 1.00 0.00 C ATOM 690 C ASP A 42 7.760 -0.710 10.926 1.00 0.00 C ATOM 691 O ASP A 42 7.925 0.160 10.093 1.00 0.00 O ATOM 692 CB ASP A 42 9.819 -2.002 11.475 1.00 0.00 C ATOM 693 CG ASP A 42 9.875 -3.020 12.615 1.00 0.00 C ATOM 694 OD1 ASP A 42 9.947 -4.203 12.323 1.00 0.00 O ATOM 695 OD2 ASP A 42 9.844 -2.602 13.760 1.00 0.00 O ATOM 0 H ASP A 42 9.545 -2.208 8.971 1.00 0.00 H new ATOM 0 HA ASP A 42 7.852 -2.831 11.286 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.605 -2.210 10.749 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.999 -0.999 11.861 1.00 0.00 H new ATOM 700 N LYS A 43 6.978 -0.526 11.955 1.00 0.00 N ATOM 701 CA LYS A 43 6.265 0.772 12.132 1.00 0.00 C ATOM 702 C LYS A 43 5.051 0.822 11.200 1.00 0.00 C ATOM 703 O LYS A 43 4.285 1.766 11.216 1.00 0.00 O ATOM 704 CB LYS A 43 7.211 1.928 11.799 1.00 0.00 C ATOM 705 CG LYS A 43 6.883 3.128 12.689 1.00 0.00 C ATOM 706 CD LYS A 43 8.161 3.916 12.978 1.00 0.00 C ATOM 707 CE LYS A 43 8.854 4.269 11.660 1.00 0.00 C ATOM 708 NZ LYS A 43 10.029 5.144 11.933 1.00 0.00 N ATOM 0 H LYS A 43 6.802 -1.219 12.682 1.00 0.00 H new ATOM 0 HA LYS A 43 5.933 0.862 13.166 1.00 0.00 H new ATOM 0 HB2 LYS A 43 8.246 1.621 11.951 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.111 2.203 10.749 1.00 0.00 H new ATOM 0 HG2 LYS A 43 6.152 3.769 12.197 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.433 2.789 13.622 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.923 4.825 13.530 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.830 3.327 13.606 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.175 3.360 11.151 1.00 0.00 H new ATOM 0 HE3 LYS A 43 8.156 4.777 10.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.499 5.383 11.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.711 6.017 12.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.698 4.644 12.552 1.00 0.00 H new ATOM 722 N LEU A 44 4.867 -0.184 10.391 1.00 0.00 N ATOM 723 CA LEU A 44 3.700 -0.190 9.463 1.00 0.00 C ATOM 724 C LEU A 44 2.586 -1.057 10.054 1.00 0.00 C ATOM 725 O LEU A 44 2.695 -2.264 10.118 1.00 0.00 O ATOM 726 CB LEU A 44 4.125 -0.759 8.107 1.00 0.00 C ATOM 727 CG LEU A 44 4.643 0.370 7.212 1.00 0.00 C ATOM 728 CD1 LEU A 44 4.934 -0.179 5.813 1.00 0.00 C ATOM 729 CD2 LEU A 44 3.585 1.471 7.113 1.00 0.00 C ATOM 0 H LEU A 44 5.473 -1.002 10.332 1.00 0.00 H new ATOM 0 HA LEU A 44 3.337 0.829 9.329 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.901 -1.512 8.245 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.280 -1.256 7.630 1.00 0.00 H new ATOM 0 HG LEU A 44 5.557 0.780 7.641 1.00 0.00 H new ATOM 0 HD11 LEU A 44 5.303 0.625 5.176 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.688 -0.964 5.880 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.019 -0.590 5.386 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.954 2.274 6.476 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.671 1.060 6.685 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.375 1.864 8.108 1.00 0.00 H new ATOM 741 N THR A 45 1.517 -0.448 10.487 1.00 0.00 N ATOM 742 CA THR A 45 0.397 -1.237 11.073 1.00 0.00 C ATOM 743 C THR A 45 -0.573 -1.642 9.962 1.00 0.00 C ATOM 744 O THR A 45 -0.480 -1.177 8.843 1.00 0.00 O ATOM 745 CB THR A 45 -0.341 -0.386 12.109 1.00 0.00 C ATOM 746 OG1 THR A 45 -0.995 0.693 11.455 1.00 0.00 O ATOM 747 CG2 THR A 45 0.659 0.162 13.127 1.00 0.00 C ATOM 0 H THR A 45 1.370 0.561 10.461 1.00 0.00 H new ATOM 0 HA THR A 45 0.794 -2.130 11.555 1.00 0.00 H new ATOM 0 HB THR A 45 -1.080 -1.000 12.624 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.469 1.238 12.117 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.132 0.768 13.864 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.159 -0.667 13.628 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.400 0.776 12.615 1.00 0.00 H new ATOM 755 N ARG A 46 -1.504 -2.506 10.259 1.00 0.00 N ATOM 756 CA ARG A 46 -2.478 -2.938 9.217 1.00 0.00 C ATOM 757 C ARG A 46 -3.514 -1.835 8.997 1.00 0.00 C ATOM 758 O ARG A 46 -4.134 -1.751 7.955 1.00 0.00 O ATOM 759 CB ARG A 46 -3.183 -4.216 9.676 1.00 0.00 C ATOM 760 CG ARG A 46 -4.098 -4.719 8.559 1.00 0.00 C ATOM 761 CD ARG A 46 -5.558 -4.568 8.989 1.00 0.00 C ATOM 762 NE ARG A 46 -6.340 -5.742 8.511 1.00 0.00 N ATOM 763 CZ ARG A 46 -6.582 -6.739 9.318 1.00 0.00 C ATOM 764 NH1 ARG A 46 -5.638 -7.596 9.596 1.00 0.00 N ATOM 765 NH2 ARG A 46 -7.766 -6.875 9.849 1.00 0.00 N ATOM 0 H ARG A 46 -1.633 -2.931 11.177 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.949 -3.130 8.284 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -2.447 -4.979 9.930 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.764 -4.021 10.577 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.917 -4.155 7.644 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.879 -5.764 8.338 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.623 -4.492 10.074 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.976 -3.648 8.580 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.687 -5.767 7.552 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.712 -7.486 9.183 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.826 -8.375 10.227 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -8.502 -6.202 9.633 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.956 -7.654 10.480 1.00 0.00 H new ATOM 779 N GLU A 47 -3.710 -0.988 9.972 1.00 0.00 N ATOM 780 CA GLU A 47 -4.709 0.108 9.816 1.00 0.00 C ATOM 781 C GLU A 47 -4.145 1.182 8.884 1.00 0.00 C ATOM 782 O GLU A 47 -4.872 1.829 8.157 1.00 0.00 O ATOM 783 CB GLU A 47 -5.007 0.725 11.184 1.00 0.00 C ATOM 784 CG GLU A 47 -6.437 0.378 11.599 1.00 0.00 C ATOM 785 CD GLU A 47 -7.405 1.405 11.005 1.00 0.00 C ATOM 786 OE1 GLU A 47 -7.235 1.749 9.847 1.00 0.00 O ATOM 787 OE2 GLU A 47 -8.299 1.829 11.718 1.00 0.00 O ATOM 0 H GLU A 47 -3.223 -1.008 10.868 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.628 -0.295 9.392 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.301 0.351 11.925 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.882 1.807 11.142 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.695 -0.623 11.253 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.520 0.371 12.686 1.00 0.00 H new ATOM 794 N ASN A 48 -2.855 1.377 8.896 1.00 0.00 N ATOM 795 CA ASN A 48 -2.249 2.410 8.010 1.00 0.00 C ATOM 796 C ASN A 48 -2.383 1.972 6.551 1.00 0.00 C ATOM 797 O ASN A 48 -2.584 2.778 5.665 1.00 0.00 O ATOM 798 CB ASN A 48 -0.768 2.578 8.355 1.00 0.00 C ATOM 799 CG ASN A 48 -0.612 3.655 9.429 1.00 0.00 C ATOM 800 OD1 ASN A 48 -1.445 4.531 9.553 1.00 0.00 O ATOM 801 ND2 ASN A 48 0.428 3.628 10.216 1.00 0.00 N ATOM 0 H ASN A 48 -2.195 0.865 9.481 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.765 3.359 8.156 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -0.357 1.633 8.711 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -0.205 2.855 7.463 1.00 0.00 H new ATOM 0 HD21 ASN A 48 0.542 4.342 10.935 1.00 0.00 H new ATOM 0 HD22 ASN A 48 1.127 2.893 10.112 1.00 0.00 H new ATOM 808 N VAL A 49 -2.276 0.696 6.293 1.00 0.00 N ATOM 809 CA VAL A 49 -2.401 0.207 4.892 1.00 0.00 C ATOM 810 C VAL A 49 -3.881 0.047 4.548 1.00 0.00 C ATOM 811 O VAL A 49 -4.275 0.120 3.401 1.00 0.00 O ATOM 812 CB VAL A 49 -1.690 -1.141 4.759 1.00 0.00 C ATOM 813 CG1 VAL A 49 -1.883 -1.688 3.344 1.00 0.00 C ATOM 814 CG2 VAL A 49 -0.195 -0.955 5.031 1.00 0.00 C ATOM 0 H VAL A 49 -2.108 -0.027 6.992 1.00 0.00 H new ATOM 0 HA VAL A 49 -1.944 0.922 4.208 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.110 -1.844 5.479 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.375 -2.648 3.253 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.947 -1.820 3.147 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -1.465 -0.986 2.622 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.314 -1.914 4.937 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.221 -0.251 4.310 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.054 -0.567 6.040 1.00 0.00 H new ATOM 824 N ALA A 50 -4.703 -0.166 5.537 1.00 0.00 N ATOM 825 CA ALA A 50 -6.158 -0.327 5.271 1.00 0.00 C ATOM 826 C ALA A 50 -6.783 1.049 5.036 1.00 0.00 C ATOM 827 O ALA A 50 -7.807 1.177 4.393 1.00 0.00 O ATOM 828 CB ALA A 50 -6.828 -0.995 6.473 1.00 0.00 C ATOM 0 H ALA A 50 -4.430 -0.235 6.517 1.00 0.00 H new ATOM 0 HA ALA A 50 -6.301 -0.949 4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -7.894 -1.112 6.277 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -6.380 -1.974 6.641 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -6.688 -0.375 7.359 1.00 0.00 H new ATOM 834 N SER A 51 -6.173 2.082 5.551 1.00 0.00 N ATOM 835 CA SER A 51 -6.729 3.451 5.357 1.00 0.00 C ATOM 836 C SER A 51 -6.421 3.926 3.936 1.00 0.00 C ATOM 837 O SER A 51 -7.267 4.476 3.259 1.00 0.00 O ATOM 838 CB SER A 51 -6.090 4.408 6.364 1.00 0.00 C ATOM 839 OG SER A 51 -6.588 4.124 7.664 1.00 0.00 O ATOM 0 H SER A 51 -5.313 2.037 6.098 1.00 0.00 H new ATOM 0 HA SER A 51 -7.808 3.432 5.510 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.005 4.301 6.346 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.313 5.440 6.094 1.00 0.00 H new ATOM 0 HG SER A 51 -6.121 3.344 8.030 1.00 0.00 H new ATOM 845 N HIS A 52 -5.217 3.716 3.477 1.00 0.00 N ATOM 846 CA HIS A 52 -4.861 4.153 2.099 1.00 0.00 C ATOM 847 C HIS A 52 -5.726 3.396 1.093 1.00 0.00 C ATOM 848 O HIS A 52 -6.046 3.894 0.031 1.00 0.00 O ATOM 849 CB HIS A 52 -3.385 3.851 1.832 1.00 0.00 C ATOM 850 CG HIS A 52 -3.004 4.376 0.475 1.00 0.00 C ATOM 851 ND1 HIS A 52 -3.012 5.729 0.176 1.00 0.00 N ATOM 852 CD2 HIS A 52 -2.605 3.740 -0.675 1.00 0.00 C ATOM 853 CE1 HIS A 52 -2.629 5.864 -1.106 1.00 0.00 C ATOM 854 NE2 HIS A 52 -2.367 4.682 -1.672 1.00 0.00 N ATOM 0 H HIS A 52 -4.466 3.261 3.997 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.034 5.224 1.999 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.764 4.312 2.600 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.208 2.777 1.881 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.493 2.672 -0.789 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.544 6.812 -1.616 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.059 4.508 -2.629 1.00 0.00 H new ATOM 862 N LEU A 53 -6.109 2.193 1.419 1.00 0.00 N ATOM 863 CA LEU A 53 -6.955 1.399 0.486 1.00 0.00 C ATOM 864 C LEU A 53 -8.388 1.936 0.522 1.00 0.00 C ATOM 865 O LEU A 53 -9.147 1.772 -0.412 1.00 0.00 O ATOM 866 CB LEU A 53 -6.946 -0.069 0.920 1.00 0.00 C ATOM 867 CG LEU A 53 -7.887 -0.877 0.024 1.00 0.00 C ATOM 868 CD1 LEU A 53 -7.161 -1.261 -1.267 1.00 0.00 C ATOM 869 CD2 LEU A 53 -8.320 -2.148 0.760 1.00 0.00 C ATOM 0 H LEU A 53 -5.872 1.725 2.294 1.00 0.00 H new ATOM 0 HA LEU A 53 -6.562 1.480 -0.527 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -5.935 -0.471 0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -7.258 -0.153 1.961 1.00 0.00 H new ATOM 0 HG LEU A 53 -8.764 -0.276 -0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -7.832 -1.837 -1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -6.848 -0.358 -1.791 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -6.284 -1.863 -1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -8.991 -2.726 0.124 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -7.441 -2.747 1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -8.837 -1.877 1.681 1.00 0.00 H new