USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 352 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 41 THR OG1 : rot 180:sc= -0.0724 USER MOD Set 1.2: A 44 GLN : amide:sc= 0 X(o=-0.072,f=0.027) USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 30 GLN : amide:sc= -1.69 K(o=-1.7,f=-0.71) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -7.43! C(o=-7.4!,f=-6.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -136:sc= 0 (180deg=-0.373) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot 71:sc= -0.123 USER MOD Single : A 48 HIS : no HE2:sc= -0.0369 K(o=-0.037,f=-0.93) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N GLU A 15 9.481 -1.574 -3.229 1.00 0.00 N ATOM 199 CA GLU A 15 9.904 -0.574 -2.256 1.00 0.00 C ATOM 200 C GLU A 15 8.698 0.080 -1.588 1.00 0.00 C ATOM 201 O GLU A 15 8.500 -0.049 -0.380 1.00 0.00 O ATOM 202 CB GLU A 15 10.768 0.493 -2.931 1.00 0.00 C ATOM 203 CG GLU A 15 12.241 0.128 -3.002 1.00 0.00 C ATOM 204 CD GLU A 15 13.132 1.336 -3.219 1.00 0.00 C ATOM 205 OE1 GLU A 15 13.125 1.884 -4.341 1.00 0.00 O ATOM 206 OE2 GLU A 15 13.835 1.734 -2.267 1.00 0.00 O ATOM 0 HA GLU A 15 10.493 -1.077 -1.489 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.396 0.664 -3.941 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.661 1.432 -2.388 1.00 0.00 H new ATOM 0 HG2 GLU A 15 12.532 -0.372 -2.078 1.00 0.00 H new ATOM 0 HG3 GLU A 15 12.396 -0.584 -3.813 1.00 0.00 H new ATOM 213 N GLU A 16 7.897 0.782 -2.383 1.00 0.00 N ATOM 214 CA GLU A 16 6.711 1.457 -1.868 1.00 0.00 C ATOM 215 C GLU A 16 5.877 0.511 -1.009 1.00 0.00 C ATOM 216 O GLU A 16 5.265 0.927 -0.025 1.00 0.00 O ATOM 217 CB GLU A 16 5.864 1.998 -3.022 1.00 0.00 C ATOM 218 CG GLU A 16 6.462 3.221 -3.695 1.00 0.00 C ATOM 219 CD GLU A 16 7.515 2.864 -4.725 1.00 0.00 C ATOM 220 OE1 GLU A 16 8.703 2.767 -4.350 1.00 0.00 O ATOM 221 OE2 GLU A 16 7.153 2.682 -5.906 1.00 0.00 O ATOM 0 H GLU A 16 8.047 0.898 -3.385 1.00 0.00 H new ATOM 0 HA GLU A 16 7.039 2.290 -1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.734 1.212 -3.766 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.872 2.249 -2.647 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.667 3.791 -4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.905 3.868 -2.938 1.00 0.00 H new ATOM 228 N GLU A 17 5.856 -0.762 -1.390 1.00 0.00 N ATOM 229 CA GLU A 17 5.096 -1.766 -0.655 1.00 0.00 C ATOM 230 C GLU A 17 5.726 -2.037 0.708 1.00 0.00 C ATOM 231 O GLU A 17 5.120 -1.774 1.746 1.00 0.00 O ATOM 232 CB GLU A 17 5.015 -3.066 -1.459 1.00 0.00 C ATOM 233 CG GLU A 17 4.226 -2.934 -2.751 1.00 0.00 C ATOM 234 CD GLU A 17 4.325 -4.170 -3.624 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.461 -4.603 -3.910 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.269 -4.704 -4.020 1.00 0.00 O ATOM 0 H GLU A 17 6.356 -1.122 -2.203 1.00 0.00 H new ATOM 0 HA GLU A 17 4.089 -1.379 -0.499 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.025 -3.402 -1.693 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.557 -3.838 -0.841 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.179 -2.743 -2.515 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.590 -2.070 -3.308 1.00 0.00 H new ATOM 243 N GLU A 18 6.947 -2.564 0.695 1.00 0.00 N ATOM 244 CA GLU A 18 7.658 -2.872 1.930 1.00 0.00 C ATOM 245 C GLU A 18 7.406 -1.799 2.985 1.00 0.00 C ATOM 246 O GLU A 18 6.928 -2.090 4.081 1.00 0.00 O ATOM 247 CB GLU A 18 9.160 -2.996 1.662 1.00 0.00 C ATOM 248 CG GLU A 18 9.578 -4.371 1.170 1.00 0.00 C ATOM 249 CD GLU A 18 9.856 -5.337 2.306 1.00 0.00 C ATOM 250 OE1 GLU A 18 9.215 -5.202 3.369 1.00 0.00 O ATOM 251 OE2 GLU A 18 10.713 -6.228 2.132 1.00 0.00 O ATOM 0 H GLU A 18 7.463 -2.786 -0.156 1.00 0.00 H new ATOM 0 HA GLU A 18 7.283 -3.823 2.307 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.451 -2.250 0.922 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.704 -2.766 2.578 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.792 -4.780 0.534 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.471 -4.276 0.552 1.00 0.00 H new ATOM 258 N LYS A 19 7.732 -0.556 2.646 1.00 0.00 N ATOM 259 CA LYS A 19 7.541 0.563 3.562 1.00 0.00 C ATOM 260 C LYS A 19 6.077 0.686 3.972 1.00 0.00 C ATOM 261 O LYS A 19 5.769 1.036 5.112 1.00 0.00 O ATOM 262 CB LYS A 19 8.012 1.866 2.912 1.00 0.00 C ATOM 263 CG LYS A 19 6.922 2.590 2.141 1.00 0.00 C ATOM 264 CD LYS A 19 7.502 3.451 1.032 1.00 0.00 C ATOM 265 CE LYS A 19 8.146 4.713 1.586 1.00 0.00 C ATOM 266 NZ LYS A 19 9.255 5.197 0.717 1.00 0.00 N ATOM 0 H LYS A 19 8.130 -0.298 1.743 1.00 0.00 H new ATOM 0 HA LYS A 19 8.135 0.375 4.456 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.399 2.529 3.686 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.839 1.647 2.236 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.232 1.862 1.715 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.345 3.214 2.824 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.243 2.878 0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.714 3.722 0.330 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.392 5.494 1.681 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.529 4.516 2.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.668 6.058 1.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.987 4.462 0.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.885 5.409 -0.232 1.00 0.00 H new ATOM 280 N LEU A 20 5.179 0.397 3.037 1.00 0.00 N ATOM 281 CA LEU A 20 3.747 0.474 3.301 1.00 0.00 C ATOM 282 C LEU A 20 3.345 -0.494 4.409 1.00 0.00 C ATOM 283 O LEU A 20 2.771 -0.093 5.422 1.00 0.00 O ATOM 284 CB LEU A 20 2.956 0.168 2.028 1.00 0.00 C ATOM 285 CG LEU A 20 1.447 0.406 2.102 1.00 0.00 C ATOM 286 CD1 LEU A 20 1.152 1.836 2.526 1.00 0.00 C ATOM 287 CD2 LEU A 20 0.792 0.098 0.763 1.00 0.00 C ATOM 0 H LEU A 20 5.418 0.107 2.089 1.00 0.00 H new ATOM 0 HA LEU A 20 3.517 1.488 3.629 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.360 0.775 1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.126 -0.875 1.760 1.00 0.00 H new ATOM 0 HG LEU A 20 1.029 -0.266 2.851 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.073 1.986 2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.587 2.022 3.508 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.583 2.527 1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.282 0.273 0.834 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.215 0.744 -0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.973 -0.944 0.501 1.00 0.00 H new ATOM 299 N LEU A 21 3.651 -1.772 4.210 1.00 0.00 N ATOM 300 CA LEU A 21 3.324 -2.799 5.193 1.00 0.00 C ATOM 301 C LEU A 21 3.817 -2.401 6.581 1.00 0.00 C ATOM 302 O LEU A 21 3.153 -2.662 7.585 1.00 0.00 O ATOM 303 CB LEU A 21 3.940 -4.138 4.785 1.00 0.00 C ATOM 304 CG LEU A 21 3.304 -4.830 3.579 1.00 0.00 C ATOM 305 CD1 LEU A 21 2.199 -5.774 4.027 1.00 0.00 C ATOM 306 CD2 LEU A 21 2.763 -3.801 2.598 1.00 0.00 C ATOM 0 H LEU A 21 4.125 -2.121 3.377 1.00 0.00 H new ATOM 0 HA LEU A 21 2.239 -2.901 5.228 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.997 -3.979 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.885 -4.815 5.638 1.00 0.00 H new ATOM 0 HG LEU A 21 4.072 -5.416 3.074 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.758 -6.257 3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.615 -6.532 4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.431 -5.210 4.556 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.314 -4.311 1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.009 -3.188 3.092 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.578 -3.165 2.252 1.00 0.00 H new ATOM 318 N HIS A 22 4.983 -1.766 6.630 1.00 0.00 N ATOM 319 CA HIS A 22 5.564 -1.329 7.895 1.00 0.00 C ATOM 320 C HIS A 22 4.729 -0.216 8.520 1.00 0.00 C ATOM 321 O HIS A 22 4.180 -0.376 9.611 1.00 0.00 O ATOM 322 CB HIS A 22 6.999 -0.848 7.682 1.00 0.00 C ATOM 323 CG HIS A 22 7.730 -0.561 8.957 1.00 0.00 C ATOM 324 ND1 HIS A 22 8.240 -1.550 9.771 1.00 0.00 N ATOM 325 CD2 HIS A 22 8.036 0.613 9.557 1.00 0.00 C ATOM 326 CE1 HIS A 22 8.828 -0.997 10.817 1.00 0.00 C ATOM 327 NE2 HIS A 22 8.718 0.315 10.711 1.00 0.00 N ATOM 0 H HIS A 22 5.545 -1.542 5.809 1.00 0.00 H new ATOM 0 HA HIS A 22 5.572 -2.180 8.576 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.547 -1.605 7.121 1.00 0.00 H new ATOM 0 HB3 HIS A 22 6.984 0.054 7.070 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.790 1.600 9.195 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.316 -1.527 11.622 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.081 0.996 11.378 1.00 0.00 H new ATOM 336 N LEU A 23 4.637 0.911 7.823 1.00 0.00 N ATOM 337 CA LEU A 23 3.869 2.052 8.310 1.00 0.00 C ATOM 338 C LEU A 23 2.440 1.641 8.649 1.00 0.00 C ATOM 339 O LEU A 23 1.988 1.809 9.781 1.00 0.00 O ATOM 340 CB LEU A 23 3.857 3.167 7.264 1.00 0.00 C ATOM 341 CG LEU A 23 5.035 4.141 7.306 1.00 0.00 C ATOM 342 CD1 LEU A 23 5.376 4.628 5.907 1.00 0.00 C ATOM 343 CD2 LEU A 23 4.724 5.316 8.221 1.00 0.00 C ATOM 0 H LEU A 23 5.085 1.059 6.919 1.00 0.00 H new ATOM 0 HA LEU A 23 4.347 2.420 9.218 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.825 2.710 6.275 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.936 3.738 7.381 1.00 0.00 H new ATOM 0 HG LEU A 23 5.902 3.615 7.706 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.217 5.320 5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.644 3.777 5.281 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.513 5.137 5.478 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.574 5.998 8.238 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.844 5.842 7.851 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.531 4.951 9.230 1.00 0.00 H new ATOM 355 N ALA A 24 1.735 1.100 7.661 1.00 0.00 N ATOM 356 CA ALA A 24 0.358 0.662 7.856 1.00 0.00 C ATOM 357 C ALA A 24 0.180 0.005 9.220 1.00 0.00 C ATOM 358 O ALA A 24 -0.784 0.284 9.934 1.00 0.00 O ATOM 359 CB ALA A 24 -0.051 -0.297 6.748 1.00 0.00 C ATOM 0 H ALA A 24 2.094 0.954 6.718 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.287 1.540 7.818 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.081 -0.617 6.905 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.030 0.205 5.784 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.605 -1.168 6.760 1.00 0.00 H new ATOM 365 N LYS A 25 1.114 -0.870 9.577 1.00 0.00 N ATOM 366 CA LYS A 25 1.060 -1.567 10.857 1.00 0.00 C ATOM 367 C LYS A 25 1.350 -0.611 12.010 1.00 0.00 C ATOM 368 O LYS A 25 0.686 -0.652 13.046 1.00 0.00 O ATOM 369 CB LYS A 25 2.063 -2.723 10.874 1.00 0.00 C ATOM 370 CG LYS A 25 2.153 -3.431 12.214 1.00 0.00 C ATOM 371 CD LYS A 25 3.531 -4.031 12.437 1.00 0.00 C ATOM 372 CE LYS A 25 4.480 -3.027 13.073 1.00 0.00 C ATOM 373 NZ LYS A 25 5.904 -3.436 12.920 1.00 0.00 N ATOM 0 H LYS A 25 1.918 -1.113 8.998 1.00 0.00 H new ATOM 0 HA LYS A 25 0.053 -1.965 10.983 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.783 -3.447 10.108 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.049 -2.342 10.607 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.928 -2.726 13.015 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.401 -4.218 12.262 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.447 -4.910 13.077 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.941 -4.368 11.485 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.332 -2.048 12.617 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.243 -2.924 14.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.519 -2.726 13.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.051 -4.358 13.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.137 -3.510 11.909 1.00 0.00 H new ATOM 387 N LEU A 26 2.345 0.249 11.823 1.00 0.00 N ATOM 388 CA LEU A 26 2.722 1.217 12.847 1.00 0.00 C ATOM 389 C LEU A 26 1.547 2.123 13.199 1.00 0.00 C ATOM 390 O LEU A 26 1.148 2.217 14.359 1.00 0.00 O ATOM 391 CB LEU A 26 3.906 2.060 12.369 1.00 0.00 C ATOM 392 CG LEU A 26 5.229 1.316 12.187 1.00 0.00 C ATOM 393 CD1 LEU A 26 6.060 1.966 11.091 1.00 0.00 C ATOM 394 CD2 LEU A 26 6.005 1.279 13.495 1.00 0.00 C ATOM 0 H LEU A 26 2.905 0.296 10.972 1.00 0.00 H new ATOM 0 HA LEU A 26 3.013 0.667 13.742 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.638 2.521 11.418 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.062 2.869 13.083 1.00 0.00 H new ATOM 0 HG LEU A 26 5.009 0.291 11.889 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.998 1.423 10.975 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.508 1.940 10.152 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.271 3.001 11.360 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.944 0.745 13.346 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.214 2.297 13.823 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.414 0.768 14.255 1.00 0.00 H new ATOM 406 N MET A 27 0.995 2.787 12.188 1.00 0.00 N ATOM 407 CA MET A 27 -0.137 3.683 12.391 1.00 0.00 C ATOM 408 C MET A 27 -1.205 3.461 11.324 1.00 0.00 C ATOM 409 O MET A 27 -1.227 4.124 10.287 1.00 0.00 O ATOM 410 CB MET A 27 0.328 5.141 12.368 1.00 0.00 C ATOM 411 CG MET A 27 1.687 5.355 13.013 1.00 0.00 C ATOM 412 SD MET A 27 2.360 6.995 12.685 1.00 0.00 S ATOM 413 CE MET A 27 2.874 6.815 10.979 1.00 0.00 C ATOM 0 H MET A 27 1.313 2.721 11.221 1.00 0.00 H new ATOM 0 HA MET A 27 -0.572 3.463 13.366 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.367 5.485 11.334 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.410 5.757 12.881 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.601 5.211 14.090 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.382 4.601 12.645 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.862 7.257 10.848 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.913 5.757 10.720 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.161 7.322 10.329 1.00 0.00 H new ATOM 423 N PRO A 28 -2.110 2.506 11.582 1.00 0.00 N ATOM 424 CA PRO A 28 -3.197 2.174 10.655 1.00 0.00 C ATOM 425 C PRO A 28 -4.243 3.280 10.569 1.00 0.00 C ATOM 426 O PRO A 28 -4.782 3.559 9.497 1.00 0.00 O ATOM 427 CB PRO A 28 -3.806 0.908 11.261 1.00 0.00 C ATOM 428 CG PRO A 28 -3.477 0.986 12.712 1.00 0.00 C ATOM 429 CD PRO A 28 -2.144 1.676 12.798 1.00 0.00 C ATOM 0 HA PRO A 28 -2.837 2.043 9.635 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.884 0.871 11.101 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.386 0.010 10.808 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.240 1.543 13.256 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.431 -0.009 13.156 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.063 2.282 13.700 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.322 0.961 12.819 1.00 0.00 H new ATOM 437 N THR A 29 -4.527 3.910 11.705 1.00 0.00 N ATOM 438 CA THR A 29 -5.509 4.985 11.758 1.00 0.00 C ATOM 439 C THR A 29 -4.847 6.345 11.567 1.00 0.00 C ATOM 440 O THR A 29 -5.375 7.368 12.001 1.00 0.00 O ATOM 441 CB THR A 29 -6.273 4.983 13.096 1.00 0.00 C ATOM 442 OG1 THR A 29 -5.355 5.128 14.185 1.00 0.00 O ATOM 443 CG2 THR A 29 -7.067 3.696 13.264 1.00 0.00 C ATOM 0 H THR A 29 -4.090 3.694 12.601 1.00 0.00 H new ATOM 0 HA THR A 29 -6.213 4.809 10.945 1.00 0.00 H new ATOM 0 HB THR A 29 -6.968 5.823 13.093 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.849 5.127 15.031 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.598 3.718 14.216 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.786 3.603 12.450 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.387 2.844 13.247 1.00 0.00 H new ATOM 451 N GLN A 30 -3.690 6.347 10.914 1.00 0.00 N ATOM 452 CA GLN A 30 -2.956 7.582 10.665 1.00 0.00 C ATOM 453 C GLN A 30 -2.525 7.675 9.205 1.00 0.00 C ATOM 454 O GLN A 30 -1.420 8.123 8.901 1.00 0.00 O ATOM 455 CB GLN A 30 -1.730 7.665 11.577 1.00 0.00 C ATOM 456 CG GLN A 30 -2.072 7.648 13.058 1.00 0.00 C ATOM 457 CD GLN A 30 -3.040 8.748 13.446 1.00 0.00 C ATOM 458 OE1 GLN A 30 -2.773 9.930 13.230 1.00 0.00 O ATOM 459 NE2 GLN A 30 -4.173 8.363 14.023 1.00 0.00 N ATOM 0 H GLN A 30 -3.241 5.508 10.548 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.620 8.419 10.883 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.066 6.829 11.356 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.180 8.578 11.350 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.504 6.681 13.316 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.156 7.753 13.640 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.353 7.372 14.183 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.863 9.059 14.306 1.00 0.00 H new ATOM 468 N TRP A 31 -3.405 7.250 8.306 1.00 0.00 N ATOM 469 CA TRP A 31 -3.115 7.285 6.877 1.00 0.00 C ATOM 470 C TRP A 31 -2.715 8.688 6.437 1.00 0.00 C ATOM 471 O TRP A 31 -1.828 8.857 5.600 1.00 0.00 O ATOM 472 CB TRP A 31 -4.331 6.813 6.077 1.00 0.00 C ATOM 473 CG TRP A 31 -4.821 5.457 6.486 1.00 0.00 C ATOM 474 CD1 TRP A 31 -5.934 5.176 7.225 1.00 0.00 C ATOM 475 CD2 TRP A 31 -4.213 4.198 6.179 1.00 0.00 C ATOM 476 NE1 TRP A 31 -6.055 3.818 7.397 1.00 0.00 N ATOM 477 CE2 TRP A 31 -5.012 3.196 6.764 1.00 0.00 C ATOM 478 CE3 TRP A 31 -3.073 3.819 5.465 1.00 0.00 C ATOM 479 CZ2 TRP A 31 -4.704 1.842 6.656 1.00 0.00 C ATOM 480 CZ3 TRP A 31 -2.769 2.475 5.360 1.00 0.00 C ATOM 481 CH2 TRP A 31 -3.582 1.500 5.952 1.00 0.00 C ATOM 0 H TRP A 31 -4.325 6.877 8.541 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.279 6.612 6.685 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.139 7.535 6.198 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.075 6.795 5.018 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.619 5.913 7.617 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.800 3.350 7.912 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.441 4.563 5.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.329 1.088 7.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.889 2.171 4.812 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.318 0.458 5.851 1.00 0.00 H new ATOM 492 N ARG A 32 -3.375 9.693 7.005 1.00 0.00 N ATOM 493 CA ARG A 32 -3.087 11.082 6.670 1.00 0.00 C ATOM 494 C ARG A 32 -1.628 11.421 6.962 1.00 0.00 C ATOM 495 O ARG A 32 -1.093 12.404 6.448 1.00 0.00 O ATOM 496 CB ARG A 32 -4.007 12.019 7.456 1.00 0.00 C ATOM 497 CG ARG A 32 -5.403 12.136 6.867 1.00 0.00 C ATOM 498 CD ARG A 32 -6.436 12.442 7.941 1.00 0.00 C ATOM 499 NE ARG A 32 -6.554 13.876 8.194 1.00 0.00 N ATOM 500 CZ ARG A 32 -7.577 14.427 8.838 1.00 0.00 C ATOM 501 NH1 ARG A 32 -8.564 13.668 9.293 1.00 0.00 N ATOM 502 NH2 ARG A 32 -7.613 15.739 9.029 1.00 0.00 N ATOM 0 H ARG A 32 -4.112 9.571 7.699 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.267 11.217 5.603 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.084 11.662 8.483 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.554 13.010 7.496 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.416 12.923 6.113 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.665 11.206 6.362 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.405 12.047 7.635 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.161 11.932 8.864 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.810 14.488 7.858 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.539 12.659 9.149 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.348 14.093 9.787 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.855 16.326 8.681 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.399 16.161 9.524 1.00 0.00 H new ATOM 516 N THR A 33 -0.990 10.601 7.791 1.00 0.00 N ATOM 517 CA THR A 33 0.406 10.815 8.153 1.00 0.00 C ATOM 518 C THR A 33 1.332 9.956 7.300 1.00 0.00 C ATOM 519 O THR A 33 2.435 10.376 6.949 1.00 0.00 O ATOM 520 CB THR A 33 0.655 10.499 9.639 1.00 0.00 C ATOM 521 OG1 THR A 33 -0.237 11.262 10.459 1.00 0.00 O ATOM 522 CG2 THR A 33 2.094 10.809 10.024 1.00 0.00 C ATOM 0 H THR A 33 -1.418 9.783 8.224 1.00 0.00 H new ATOM 0 HA THR A 33 0.622 11.868 7.972 1.00 0.00 H new ATOM 0 HB THR A 33 0.473 9.436 9.796 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.073 11.054 11.402 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.246 10.578 11.078 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.771 10.206 9.419 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.297 11.866 9.851 1.00 0.00 H new ATOM 530 N ILE A 34 0.878 8.752 6.969 1.00 0.00 N ATOM 531 CA ILE A 34 1.666 7.835 6.156 1.00 0.00 C ATOM 532 C ILE A 34 1.677 8.267 4.694 1.00 0.00 C ATOM 533 O ILE A 34 2.561 7.883 3.929 1.00 0.00 O ATOM 534 CB ILE A 34 1.128 6.395 6.249 1.00 0.00 C ATOM 535 CG1 ILE A 34 1.247 5.874 7.683 1.00 0.00 C ATOM 536 CG2 ILE A 34 1.878 5.486 5.286 1.00 0.00 C ATOM 537 CD1 ILE A 34 0.643 4.502 7.880 1.00 0.00 C ATOM 0 H ILE A 34 -0.032 8.389 7.252 1.00 0.00 H new ATOM 0 HA ILE A 34 2.683 7.861 6.548 1.00 0.00 H new ATOM 0 HB ILE A 34 0.074 6.398 5.970 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.300 5.842 7.963 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.759 6.577 8.358 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.486 4.472 5.363 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.747 5.849 4.267 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.939 5.486 5.537 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.764 4.197 8.919 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.418 4.532 7.632 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.147 3.786 7.231 1.00 0.00 H new ATOM 549 N ALA A 35 0.690 9.072 4.313 1.00 0.00 N ATOM 550 CA ALA A 35 0.588 9.560 2.943 1.00 0.00 C ATOM 551 C ALA A 35 1.788 10.427 2.579 1.00 0.00 C ATOM 552 O ALA A 35 2.525 10.143 1.634 1.00 0.00 O ATOM 553 CB ALA A 35 -0.705 10.341 2.757 1.00 0.00 C ATOM 0 H ALA A 35 -0.050 9.400 4.934 1.00 0.00 H new ATOM 0 HA ALA A 35 0.579 8.698 2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.769 10.700 1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.555 9.693 2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.718 11.191 3.440 1.00 0.00 H new ATOM 559 N PRO A 36 1.992 11.510 3.344 1.00 0.00 N ATOM 560 CA PRO A 36 3.103 12.440 3.120 1.00 0.00 C ATOM 561 C PRO A 36 4.454 11.822 3.463 1.00 0.00 C ATOM 562 O PRO A 36 5.502 12.377 3.132 1.00 0.00 O ATOM 563 CB PRO A 36 2.789 13.601 4.067 1.00 0.00 C ATOM 564 CG PRO A 36 1.957 12.997 5.145 1.00 0.00 C ATOM 565 CD PRO A 36 1.154 11.909 4.487 1.00 0.00 C ATOM 0 HA PRO A 36 3.184 12.735 2.074 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.701 14.040 4.470 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.252 14.398 3.552 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.583 12.593 5.941 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.305 13.743 5.599 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.976 11.075 5.165 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.178 12.270 4.163 1.00 0.00 H new ATOM 573 N ILE A 37 4.422 10.672 4.127 1.00 0.00 N ATOM 574 CA ILE A 37 5.645 9.979 4.514 1.00 0.00 C ATOM 575 C ILE A 37 6.083 8.995 3.435 1.00 0.00 C ATOM 576 O ILE A 37 7.248 8.599 3.377 1.00 0.00 O ATOM 577 CB ILE A 37 5.467 9.221 5.842 1.00 0.00 C ATOM 578 CG1 ILE A 37 5.269 10.208 6.995 1.00 0.00 C ATOM 579 CG2 ILE A 37 6.668 8.325 6.106 1.00 0.00 C ATOM 580 CD1 ILE A 37 4.780 9.557 8.270 1.00 0.00 C ATOM 0 H ILE A 37 3.563 10.200 4.408 1.00 0.00 H new ATOM 0 HA ILE A 37 6.413 10.742 4.641 1.00 0.00 H new ATOM 0 HB ILE A 37 4.579 8.593 5.769 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.213 10.715 7.194 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.555 10.972 6.690 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.527 7.796 7.048 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.768 7.603 5.296 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.570 8.934 6.163 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.662 10.316 9.044 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.821 9.073 8.087 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.505 8.812 8.599 1.00 0.00 H new ATOM 592 N ILE A 38 5.144 8.605 2.580 1.00 0.00 N ATOM 593 CA ILE A 38 5.434 7.669 1.501 1.00 0.00 C ATOM 594 C ILE A 38 5.460 8.378 0.151 1.00 0.00 C ATOM 595 O ILE A 38 6.264 8.048 -0.720 1.00 0.00 O ATOM 596 CB ILE A 38 4.398 6.530 1.449 1.00 0.00 C ATOM 597 CG1 ILE A 38 4.519 5.646 2.692 1.00 0.00 C ATOM 598 CG2 ILE A 38 4.581 5.705 0.185 1.00 0.00 C ATOM 599 CD1 ILE A 38 3.709 4.371 2.607 1.00 0.00 C ATOM 0 H ILE A 38 4.175 8.923 2.614 1.00 0.00 H new ATOM 0 HA ILE A 38 6.417 7.246 1.707 1.00 0.00 H new ATOM 0 HB ILE A 38 3.399 6.966 1.432 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.568 5.391 2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.197 6.214 3.565 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.842 4.904 0.163 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.450 6.344 -0.689 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.582 5.275 0.173 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.842 3.794 3.522 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.654 4.617 2.484 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.046 3.782 1.754 1.00 0.00 H new ATOM 611 N GLY A 39 4.576 9.357 -0.015 1.00 0.00 N ATOM 612 CA GLY A 39 4.516 10.099 -1.261 1.00 0.00 C ATOM 613 C GLY A 39 3.147 10.034 -1.909 1.00 0.00 C ATOM 614 O GLY A 39 2.771 10.925 -2.671 1.00 0.00 O ATOM 0 H GLY A 39 3.900 9.650 0.691 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.777 11.141 -1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.261 9.704 -1.952 1.00 0.00 H new ATOM 618 N ARG A 40 2.401 8.976 -1.608 1.00 0.00 N ATOM 619 CA ARG A 40 1.068 8.797 -2.169 1.00 0.00 C ATOM 620 C ARG A 40 0.008 9.413 -1.260 1.00 0.00 C ATOM 621 O ARG A 40 0.317 9.918 -0.180 1.00 0.00 O ATOM 622 CB ARG A 40 0.775 7.310 -2.378 1.00 0.00 C ATOM 623 CG ARG A 40 1.199 6.791 -3.742 1.00 0.00 C ATOM 624 CD ARG A 40 2.660 6.372 -3.749 1.00 0.00 C ATOM 625 NE ARG A 40 3.248 6.458 -5.083 1.00 0.00 N ATOM 626 CZ ARG A 40 4.550 6.600 -5.305 1.00 0.00 C ATOM 627 NH1 ARG A 40 5.395 6.672 -4.287 1.00 0.00 N ATOM 628 NH2 ARG A 40 5.008 6.670 -6.549 1.00 0.00 N ATOM 0 H ARG A 40 2.697 8.230 -0.979 1.00 0.00 H new ATOM 0 HA ARG A 40 1.035 9.306 -3.133 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.286 6.736 -1.605 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.294 7.137 -2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.575 5.942 -4.020 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.038 7.564 -4.493 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.222 7.006 -3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.746 5.350 -3.380 1.00 0.00 H new ATOM 0 HE ARG A 40 2.625 6.406 -5.889 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.046 6.618 -3.330 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.394 6.781 -4.460 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.360 6.615 -7.335 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.008 6.779 -6.719 1.00 0.00 H new ATOM 642 N THR A 41 -1.244 9.368 -1.705 1.00 0.00 N ATOM 643 CA THR A 41 -2.349 9.922 -0.934 1.00 0.00 C ATOM 644 C THR A 41 -2.922 8.888 0.029 1.00 0.00 C ATOM 645 O THR A 41 -2.944 7.694 -0.270 1.00 0.00 O ATOM 646 CB THR A 41 -3.476 10.431 -1.852 1.00 0.00 C ATOM 647 OG1 THR A 41 -4.002 9.349 -2.628 1.00 0.00 O ATOM 648 CG2 THR A 41 -2.967 11.526 -2.778 1.00 0.00 C ATOM 0 H THR A 41 -1.518 8.953 -2.596 1.00 0.00 H new ATOM 0 HA THR A 41 -1.947 10.760 -0.365 1.00 0.00 H new ATOM 0 HB THR A 41 -4.266 10.845 -1.225 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.719 9.681 -3.208 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.781 11.870 -3.417 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.594 12.361 -2.184 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.161 11.133 -3.397 1.00 0.00 H new ATOM 656 N ALA A 42 -3.385 9.354 1.184 1.00 0.00 N ATOM 657 CA ALA A 42 -3.961 8.468 2.189 1.00 0.00 C ATOM 658 C ALA A 42 -4.787 7.364 1.539 1.00 0.00 C ATOM 659 O ALA A 42 -4.592 6.182 1.819 1.00 0.00 O ATOM 660 CB ALA A 42 -4.813 9.263 3.166 1.00 0.00 C ATOM 0 H ALA A 42 -3.373 10.339 1.447 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.143 7.999 2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.237 8.589 3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.195 10.011 3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.619 9.760 2.626 1.00 0.00 H new ATOM 666 N ALA A 43 -5.713 7.758 0.669 1.00 0.00 N ATOM 667 CA ALA A 43 -6.568 6.801 -0.021 1.00 0.00 C ATOM 668 C ALA A 43 -5.739 5.790 -0.806 1.00 0.00 C ATOM 669 O ALA A 43 -6.010 4.590 -0.767 1.00 0.00 O ATOM 670 CB ALA A 43 -7.532 7.528 -0.947 1.00 0.00 C ATOM 0 H ALA A 43 -5.889 8.733 0.426 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.142 6.257 0.729 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.165 6.801 -1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.155 8.206 -0.364 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.968 8.098 -1.685 1.00 0.00 H new ATOM 676 N GLN A 44 -4.730 6.283 -1.516 1.00 0.00 N ATOM 677 CA GLN A 44 -3.863 5.420 -2.311 1.00 0.00 C ATOM 678 C GLN A 44 -3.115 4.432 -1.422 1.00 0.00 C ATOM 679 O GLN A 44 -3.052 3.239 -1.720 1.00 0.00 O ATOM 680 CB GLN A 44 -2.866 6.261 -3.110 1.00 0.00 C ATOM 681 CG GLN A 44 -3.423 6.775 -4.428 1.00 0.00 C ATOM 682 CD GLN A 44 -2.373 7.468 -5.275 1.00 0.00 C ATOM 683 OE1 GLN A 44 -1.462 6.828 -5.801 1.00 0.00 O ATOM 684 NE2 GLN A 44 -2.496 8.783 -5.411 1.00 0.00 N ATOM 0 H GLN A 44 -4.492 7.274 -1.558 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.489 4.856 -3.003 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.550 7.109 -2.503 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.977 5.663 -3.309 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.845 5.941 -4.989 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.239 7.470 -4.227 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.267 9.273 -4.957 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.819 9.303 -5.969 1.00 0.00 H new ATOM 693 N CYS A 45 -2.550 4.937 -0.330 1.00 0.00 N ATOM 694 CA CYS A 45 -1.805 4.099 0.602 1.00 0.00 C ATOM 695 C CYS A 45 -2.699 3.012 1.191 1.00 0.00 C ATOM 696 O CYS A 45 -2.367 1.827 1.146 1.00 0.00 O ATOM 697 CB CYS A 45 -1.212 4.951 1.724 1.00 0.00 C ATOM 698 SG CYS A 45 0.059 6.114 1.175 1.00 0.00 S ATOM 0 H CYS A 45 -2.594 5.922 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.995 3.619 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.015 5.508 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.784 4.292 2.479 1.00 0.00 H new ATOM 0 HG CYS A 45 -0.494 7.068 0.486 1.00 0.00 H new ATOM 704 N LEU A 46 -3.835 3.424 1.743 1.00 0.00 N ATOM 705 CA LEU A 46 -4.778 2.486 2.343 1.00 0.00 C ATOM 706 C LEU A 46 -5.310 1.508 1.301 1.00 0.00 C ATOM 707 O LEU A 46 -5.321 0.297 1.522 1.00 0.00 O ATOM 708 CB LEU A 46 -5.940 3.243 2.989 1.00 0.00 C ATOM 709 CG LEU A 46 -7.175 2.410 3.334 1.00 0.00 C ATOM 710 CD1 LEU A 46 -6.827 1.335 4.352 1.00 0.00 C ATOM 711 CD2 LEU A 46 -8.291 3.302 3.857 1.00 0.00 C ATOM 0 H LEU A 46 -4.126 4.401 1.788 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.250 1.919 3.110 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -5.577 3.714 3.903 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.244 4.045 2.316 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.525 1.920 2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.718 0.752 4.585 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.061 0.678 3.940 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.451 1.803 5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.162 2.692 4.097 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -7.952 3.820 4.754 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.560 4.033 3.095 1.00 0.00 H new ATOM 723 N GLU A 47 -5.749 2.041 0.165 1.00 0.00 N ATOM 724 CA GLU A 47 -6.281 1.214 -0.911 1.00 0.00 C ATOM 725 C GLU A 47 -5.259 0.168 -1.350 1.00 0.00 C ATOM 726 O GLU A 47 -5.550 -1.028 -1.373 1.00 0.00 O ATOM 727 CB GLU A 47 -6.679 2.085 -2.104 1.00 0.00 C ATOM 728 CG GLU A 47 -7.631 1.398 -3.069 1.00 0.00 C ATOM 729 CD GLU A 47 -8.872 0.862 -2.381 1.00 0.00 C ATOM 730 OE1 GLU A 47 -9.623 1.671 -1.796 1.00 0.00 O ATOM 731 OE2 GLU A 47 -9.092 -0.366 -2.429 1.00 0.00 O ATOM 0 H GLU A 47 -5.747 3.041 -0.034 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.165 0.698 -0.535 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.145 2.999 -1.736 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.779 2.381 -2.643 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.927 2.103 -3.846 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.111 0.578 -3.564 1.00 0.00 H new ATOM 738 N HIS A 48 -4.062 0.629 -1.697 1.00 0.00 N ATOM 739 CA HIS A 48 -2.996 -0.266 -2.135 1.00 0.00 C ATOM 740 C HIS A 48 -2.647 -1.271 -1.042 1.00 0.00 C ATOM 741 O HIS A 48 -2.584 -2.475 -1.289 1.00 0.00 O ATOM 742 CB HIS A 48 -1.754 0.537 -2.522 1.00 0.00 C ATOM 743 CG HIS A 48 -0.695 -0.283 -3.191 1.00 0.00 C ATOM 744 ND1 HIS A 48 -0.881 -0.905 -4.408 1.00 0.00 N ATOM 745 CD2 HIS A 48 0.569 -0.581 -2.808 1.00 0.00 C ATOM 746 CE1 HIS A 48 0.221 -1.551 -4.743 1.00 0.00 C ATOM 747 NE2 HIS A 48 1.116 -1.370 -3.789 1.00 0.00 N ATOM 0 H HIS A 48 -3.805 1.616 -1.684 1.00 0.00 H new ATOM 0 HA HIS A 48 -3.351 -0.814 -3.008 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -2.049 1.348 -3.188 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -1.335 0.996 -1.627 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -1.736 -0.871 -4.963 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.056 -0.258 -1.900 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.366 -2.129 -5.644 1.00 0.00 H new ATOM 756 N TYR A 49 -2.420 -0.768 0.166 1.00 0.00 N ATOM 757 CA TYR A 49 -2.074 -1.621 1.297 1.00 0.00 C ATOM 758 C TYR A 49 -3.031 -2.804 1.400 1.00 0.00 C ATOM 759 O TYR A 49 -2.656 -3.946 1.134 1.00 0.00 O ATOM 760 CB TYR A 49 -2.098 -0.816 2.597 1.00 0.00 C ATOM 761 CG TYR A 49 -2.031 -1.673 3.841 1.00 0.00 C ATOM 762 CD1 TYR A 49 -0.914 -2.454 4.110 1.00 0.00 C ATOM 763 CD2 TYR A 49 -3.084 -1.702 4.747 1.00 0.00 C ATOM 764 CE1 TYR A 49 -0.848 -3.239 5.245 1.00 0.00 C ATOM 765 CE2 TYR A 49 -3.026 -2.482 5.885 1.00 0.00 C ATOM 766 CZ TYR A 49 -1.906 -3.249 6.130 1.00 0.00 C ATOM 767 OH TYR A 49 -1.845 -4.029 7.262 1.00 0.00 O ATOM 0 H TYR A 49 -2.469 0.226 0.388 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.067 -2.005 1.135 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.259 -0.121 2.599 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -3.008 -0.217 2.627 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.083 -2.447 3.420 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.963 -1.104 4.558 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.027 -3.842 5.438 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.853 -2.491 6.579 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.671 -3.921 7.779 1.00 0.00 H new ATOM 777 N GLU A 50 -4.271 -2.522 1.787 1.00 0.00 N ATOM 778 CA GLU A 50 -5.284 -3.562 1.925 1.00 0.00 C ATOM 779 C GLU A 50 -5.212 -4.549 0.763 1.00 0.00 C ATOM 780 O GLU A 50 -5.272 -5.763 0.960 1.00 0.00 O ATOM 781 CB GLU A 50 -6.680 -2.940 1.995 1.00 0.00 C ATOM 782 CG GLU A 50 -6.978 -2.262 3.322 1.00 0.00 C ATOM 783 CD GLU A 50 -7.518 -3.225 4.361 1.00 0.00 C ATOM 784 OE1 GLU A 50 -6.821 -4.212 4.675 1.00 0.00 O ATOM 785 OE2 GLU A 50 -8.639 -2.991 4.860 1.00 0.00 O ATOM 0 H GLU A 50 -4.598 -1.582 2.011 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.089 -4.103 2.851 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.784 -2.210 1.192 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.424 -3.717 1.818 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.068 -1.798 3.701 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.701 -1.462 3.163 1.00 0.00 H new ATOM 792 N PHE A 51 -5.085 -4.018 -0.448 1.00 0.00 N ATOM 793 CA PHE A 51 -5.007 -4.851 -1.643 1.00 0.00 C ATOM 794 C PHE A 51 -3.847 -5.837 -1.544 1.00 0.00 C ATOM 795 O PHE A 51 -3.967 -6.997 -1.940 1.00 0.00 O ATOM 796 CB PHE A 51 -4.844 -3.978 -2.889 1.00 0.00 C ATOM 797 CG PHE A 51 -4.419 -4.747 -4.108 1.00 0.00 C ATOM 798 CD1 PHE A 51 -5.326 -5.535 -4.797 1.00 0.00 C ATOM 799 CD2 PHE A 51 -3.112 -4.682 -4.563 1.00 0.00 C ATOM 800 CE1 PHE A 51 -4.938 -6.243 -5.919 1.00 0.00 C ATOM 801 CE2 PHE A 51 -2.719 -5.387 -5.685 1.00 0.00 C ATOM 802 CZ PHE A 51 -3.633 -6.170 -6.363 1.00 0.00 C ATOM 0 H PHE A 51 -5.034 -3.015 -0.628 1.00 0.00 H new ATOM 0 HA PHE A 51 -5.935 -5.416 -1.723 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -5.789 -3.476 -3.097 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.108 -3.201 -2.685 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.348 -5.597 -4.454 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.392 -4.074 -4.035 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -5.655 -6.853 -6.448 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.698 -5.326 -6.031 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.327 -6.724 -7.238 1.00 0.00 H new ATOM 812 N LEU A 52 -2.723 -5.368 -1.013 1.00 0.00 N ATOM 813 CA LEU A 52 -1.540 -6.208 -0.861 1.00 0.00 C ATOM 814 C LEU A 52 -1.842 -7.421 0.012 1.00 0.00 C ATOM 815 O LEU A 52 -1.454 -8.545 -0.312 1.00 0.00 O ATOM 816 CB LEU A 52 -0.392 -5.400 -0.252 1.00 0.00 C ATOM 817 CG LEU A 52 0.144 -4.248 -1.104 1.00 0.00 C ATOM 818 CD1 LEU A 52 1.269 -3.527 -0.378 1.00 0.00 C ATOM 819 CD2 LEU A 52 0.620 -4.761 -2.455 1.00 0.00 C ATOM 0 H LEU A 52 -2.606 -4.411 -0.681 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.245 -6.560 -1.850 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.726 -4.994 0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.432 -6.081 -0.038 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.666 -3.538 -1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.638 -2.711 -0.999 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.896 -3.126 0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.081 -4.227 -0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.998 -3.928 -3.048 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.415 -5.492 -2.307 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.212 -5.231 -2.979 1.00 0.00 H new ATOM 831 N LEU A 53 -2.538 -7.189 1.119 1.00 0.00 N ATOM 832 CA LEU A 53 -2.894 -8.264 2.039 1.00 0.00 C ATOM 833 C LEU A 53 -3.590 -9.403 1.301 1.00 0.00 C ATOM 834 O LEU A 53 -3.192 -10.563 1.411 1.00 0.00 O ATOM 835 CB LEU A 53 -3.801 -7.731 3.150 1.00 0.00 C ATOM 836 CG LEU A 53 -3.121 -6.870 4.215 1.00 0.00 C ATOM 837 CD1 LEU A 53 -2.094 -7.685 4.986 1.00 0.00 C ATOM 838 CD2 LEU A 53 -2.470 -5.651 3.579 1.00 0.00 C ATOM 0 H LEU A 53 -2.867 -6.266 1.402 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.976 -8.650 2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.598 -7.145 2.692 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.274 -8.580 3.645 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.881 -6.526 4.917 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.621 -7.055 5.739 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.588 -8.525 5.474 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.336 -8.060 4.298 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.991 -5.050 4.352 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.722 -5.974 2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -3.230 -5.055 3.074 1.00 0.00 H new ATOM 850 N ASP A 54 -4.631 -9.064 0.548 1.00 0.00 N ATOM 851 CA ASP A 54 -5.381 -10.058 -0.212 1.00 0.00 C ATOM 852 C ASP A 54 -4.526 -10.646 -1.330 1.00 0.00 C ATOM 853 O ASP A 54 -4.500 -11.860 -1.534 1.00 0.00 O ATOM 854 CB ASP A 54 -6.649 -9.434 -0.796 1.00 0.00 C ATOM 855 CG ASP A 54 -7.743 -10.457 -1.030 1.00 0.00 C ATOM 856 OD1 ASP A 54 -7.805 -11.444 -0.268 1.00 0.00 O ATOM 857 OD2 ASP A 54 -8.536 -10.272 -1.978 1.00 0.00 O ATOM 0 H ASP A 54 -4.975 -8.109 0.448 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.662 -10.863 0.467 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.016 -8.663 -0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.408 -8.942 -1.738 1.00 0.00 H new ATOM 862 N LYS A 55 -3.829 -9.777 -2.054 1.00 0.00 N ATOM 863 CA LYS A 55 -2.972 -10.208 -3.152 1.00 0.00 C ATOM 864 C LYS A 55 -2.017 -11.307 -2.698 1.00 0.00 C ATOM 865 O LYS A 55 -1.732 -12.242 -3.446 1.00 0.00 O ATOM 866 CB LYS A 55 -2.177 -9.022 -3.702 1.00 0.00 C ATOM 867 CG LYS A 55 -1.157 -9.410 -4.758 1.00 0.00 C ATOM 868 CD LYS A 55 -0.019 -8.406 -4.831 1.00 0.00 C ATOM 869 CE LYS A 55 0.711 -8.486 -6.163 1.00 0.00 C ATOM 870 NZ LYS A 55 1.572 -7.294 -6.396 1.00 0.00 N ATOM 0 H LYS A 55 -3.841 -8.769 -1.900 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.609 -10.608 -3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.870 -8.297 -4.128 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.664 -8.526 -2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.757 -10.399 -4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.646 -9.478 -5.730 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.411 -7.399 -4.690 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.683 -8.591 -4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.324 -9.387 -6.188 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.016 -8.573 -6.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.052 -7.387 -7.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.984 -6.436 -6.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.282 -7.225 -5.639 1.00 0.00 H new ATOM 884 N ALA A 56 -1.528 -11.189 -1.469 1.00 0.00 N ATOM 885 CA ALA A 56 -0.608 -12.175 -0.914 1.00 0.00 C ATOM 886 C ALA A 56 -1.258 -13.552 -0.841 1.00 0.00 C ATOM 887 O ALA A 56 -0.591 -14.573 -1.003 1.00 0.00 O ATOM 888 CB ALA A 56 -0.134 -11.738 0.464 1.00 0.00 C ATOM 0 H ALA A 56 -1.753 -10.420 -0.838 1.00 0.00 H new ATOM 0 HA ALA A 56 0.255 -12.245 -1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.552 -12.483 0.866 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.378 -10.779 0.385 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.992 -11.638 1.129 1.00 0.00 H new