USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 460 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 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -167:sc=-0.00652 (180deg=-0.215) USER MOD Single : A 33 LYS NZ :NH3+ 165:sc= -0.0391 (180deg=-0.487) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 44:sc= 0.00024 USER MOD Single : A 41 LYS NZ :NH3+ 175:sc= 0.434 (180deg=0.406) USER MOD Single : A 43 LYS NZ :NH3+ 165:sc= -0.0452 (180deg=-0.253) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -7.44! C(o=-7.4!,f=-7.9!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -5.38! C(o=-5.4!,f=-1.6!) USER MOD Single : A 60 CYS SG : rot 40:sc= -5.85! USER MOD Single : A 69 GLN : amide:sc= -1.14! K(o=-1.1!,f=0) USER MOD Single : A 70 SER OG : rot 100:sc= 1.22 USER MOD Single : A 71 GLN : amide:sc=-0.000336 X(o=-0.00034,f=-0.44) USER MOD Single : B 5 GLN : amide:sc= -4.98! C(o=-5!,f=-6.4!) USER MOD Single : B 6 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.816 -6.858 2.078 1.00 0.00 N ATOM 180 CA GLU A 19 -10.053 -8.098 2.133 1.00 0.00 C ATOM 181 C GLU A 19 -8.563 -7.813 1.971 1.00 0.00 C ATOM 182 O GLU A 19 -8.181 -6.884 1.263 1.00 0.00 O ATOM 183 CB GLU A 19 -10.522 -9.059 1.041 1.00 0.00 C ATOM 184 CG GLU A 19 -9.789 -10.392 1.044 1.00 0.00 C ATOM 185 CD GLU A 19 -10.283 -11.338 -0.033 1.00 0.00 C ATOM 186 OE1 GLU A 19 -11.205 -10.955 -0.785 1.00 0.00 O ATOM 187 OE2 GLU A 19 -9.748 -12.463 -0.125 1.00 0.00 O ATOM 0 HA GLU A 19 -10.219 -8.562 3.106 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.590 -9.241 1.164 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.389 -8.584 0.069 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.723 -10.215 0.904 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.909 -10.865 2.019 1.00 0.00 H new ATOM 194 N GLU A 20 -7.731 -8.612 2.630 1.00 0.00 N ATOM 195 CA GLU A 20 -6.282 -8.442 2.555 1.00 0.00 C ATOM 196 C GLU A 20 -5.760 -8.783 1.160 1.00 0.00 C ATOM 197 O GLU A 20 -5.186 -9.852 0.949 1.00 0.00 O ATOM 198 CB GLU A 20 -5.580 -9.313 3.601 1.00 0.00 C ATOM 199 CG GLU A 20 -5.949 -8.972 5.037 1.00 0.00 C ATOM 200 CD GLU A 20 -7.404 -9.256 5.357 1.00 0.00 C ATOM 201 OE1 GLU A 20 -7.820 -10.429 5.236 1.00 0.00 O ATOM 202 OE2 GLU A 20 -8.128 -8.309 5.727 1.00 0.00 O ATOM 0 H GLU A 20 -8.034 -9.385 3.223 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.061 -7.395 2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.825 -10.358 3.412 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.502 -9.211 3.480 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.315 -9.544 5.715 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.741 -7.918 5.219 1.00 0.00 H new ATOM 209 N TYR A 21 -5.962 -7.871 0.212 1.00 0.00 N ATOM 210 CA TYR A 21 -5.509 -8.081 -1.160 1.00 0.00 C ATOM 211 C TYR A 21 -3.995 -8.239 -1.222 1.00 0.00 C ATOM 212 O TYR A 21 -3.253 -7.488 -0.590 1.00 0.00 O ATOM 213 CB TYR A 21 -5.950 -6.922 -2.057 1.00 0.00 C ATOM 214 CG TYR A 21 -7.387 -7.019 -2.527 1.00 0.00 C ATOM 215 CD1 TYR A 21 -8.410 -7.358 -1.649 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.720 -6.769 -3.852 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.721 -7.446 -2.079 1.00 0.00 C ATOM 218 CE2 TYR A 21 -9.028 -6.855 -4.290 1.00 0.00 C ATOM 219 CZ TYR A 21 -10.024 -7.194 -3.400 1.00 0.00 C ATOM 220 OH TYR A 21 -11.330 -7.280 -3.831 1.00 0.00 O ATOM 0 H TYR A 21 -6.435 -6.981 0.369 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.966 -9.002 -1.522 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.818 -5.986 -1.515 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.296 -6.881 -2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.177 -7.556 -0.613 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.943 -6.503 -4.553 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.504 -7.711 -1.384 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.268 -6.658 -5.324 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.373 -7.072 -4.788 1.00 0.00 H new ATOM 230 N VAL A 22 -3.549 -9.227 -1.989 1.00 0.00 N ATOM 231 CA VAL A 22 -2.128 -9.503 -2.143 1.00 0.00 C ATOM 232 C VAL A 22 -1.422 -8.377 -2.892 1.00 0.00 C ATOM 233 O VAL A 22 -1.933 -7.865 -3.888 1.00 0.00 O ATOM 234 CB VAL A 22 -1.895 -10.826 -2.895 1.00 0.00 C ATOM 235 CG1 VAL A 22 -0.422 -11.205 -2.874 1.00 0.00 C ATOM 236 CG2 VAL A 22 -2.749 -11.934 -2.300 1.00 0.00 C ATOM 0 H VAL A 22 -4.157 -9.853 -2.517 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.712 -9.582 -1.139 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.192 -10.688 -3.935 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.280 -12.143 -3.411 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.163 -10.420 -3.354 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.092 -11.324 -1.842 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.572 -12.862 -2.844 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.487 -12.072 -1.251 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.802 -11.663 -2.378 1.00 0.00 H new ATOM 246 N VAL A 23 -0.241 -8.006 -2.410 1.00 0.00 N ATOM 247 CA VAL A 23 0.544 -6.950 -3.037 1.00 0.00 C ATOM 248 C VAL A 23 1.973 -7.422 -3.288 1.00 0.00 C ATOM 249 O VAL A 23 2.591 -8.048 -2.429 1.00 0.00 O ATOM 250 CB VAL A 23 0.554 -5.666 -2.183 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.055 -5.946 -0.775 1.00 0.00 C ATOM 252 CG2 VAL A 23 1.393 -4.587 -2.850 1.00 0.00 C ATOM 0 H VAL A 23 0.194 -8.422 -1.586 1.00 0.00 H new ATOM 0 HA VAL A 23 0.073 -6.716 -3.992 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.472 -5.306 -2.105 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.051 -5.022 -0.197 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.404 -6.677 -0.296 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.070 -6.340 -0.822 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.388 -3.689 -2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.417 -4.942 -2.966 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.976 -4.356 -3.830 1.00 0.00 H new ATOM 262 N GLU A 24 2.479 -7.143 -4.485 1.00 0.00 N ATOM 263 CA GLU A 24 3.821 -7.564 -4.867 1.00 0.00 C ATOM 264 C GLU A 24 4.908 -6.849 -4.067 1.00 0.00 C ATOM 265 O GLU A 24 5.600 -7.471 -3.260 1.00 0.00 O ATOM 266 CB GLU A 24 4.040 -7.327 -6.363 1.00 0.00 C ATOM 267 CG GLU A 24 5.414 -7.754 -6.854 1.00 0.00 C ATOM 268 CD GLU A 24 5.599 -7.531 -8.342 1.00 0.00 C ATOM 269 OE1 GLU A 24 5.491 -6.368 -8.787 1.00 0.00 O ATOM 270 OE2 GLU A 24 5.851 -8.520 -9.063 1.00 0.00 O ATOM 0 H GLU A 24 1.978 -6.626 -5.208 1.00 0.00 H new ATOM 0 HA GLU A 24 3.898 -8.628 -4.643 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.279 -7.870 -6.923 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.900 -6.268 -6.579 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.178 -7.199 -6.310 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.564 -8.810 -6.628 1.00 0.00 H new ATOM 277 N LYS A 25 5.073 -5.549 -4.311 1.00 0.00 N ATOM 278 CA LYS A 25 6.106 -4.765 -3.630 1.00 0.00 C ATOM 279 C LYS A 25 5.742 -3.295 -3.551 1.00 0.00 C ATOM 280 O LYS A 25 5.174 -2.728 -4.485 1.00 0.00 O ATOM 281 CB LYS A 25 7.437 -4.890 -4.374 1.00 0.00 C ATOM 282 CG LYS A 25 7.972 -6.309 -4.470 1.00 0.00 C ATOM 283 CD LYS A 25 9.282 -6.357 -5.241 1.00 0.00 C ATOM 284 CE LYS A 25 9.798 -7.780 -5.372 1.00 0.00 C ATOM 285 NZ LYS A 25 10.037 -8.409 -4.045 1.00 0.00 N ATOM 0 H LYS A 25 4.507 -5.017 -4.973 1.00 0.00 H new ATOM 0 HA LYS A 25 6.191 -5.162 -2.618 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.315 -4.492 -5.381 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.179 -4.268 -3.873 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.123 -6.711 -3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.235 -6.945 -4.961 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.138 -5.928 -6.233 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.027 -5.744 -4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.078 -8.377 -5.932 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.725 -7.778 -5.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.588 -9.282 -4.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.565 -7.750 -3.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.125 -8.635 -3.599 1.00 0.00 H new ATOM 299 N VAL A 26 6.110 -2.679 -2.437 1.00 0.00 N ATOM 300 CA VAL A 26 5.866 -1.264 -2.239 1.00 0.00 C ATOM 301 C VAL A 26 6.577 -0.466 -3.327 1.00 0.00 C ATOM 302 O VAL A 26 7.752 -0.702 -3.610 1.00 0.00 O ATOM 303 CB VAL A 26 6.349 -0.803 -0.845 1.00 0.00 C ATOM 304 CG1 VAL A 26 7.121 0.493 -0.943 1.00 0.00 C ATOM 305 CG2 VAL A 26 5.176 -0.625 0.093 1.00 0.00 C ATOM 0 H VAL A 26 6.579 -3.140 -1.658 1.00 0.00 H new ATOM 0 HA VAL A 26 4.792 -1.088 -2.298 1.00 0.00 H new ATOM 0 HB VAL A 26 7.008 -1.576 -0.449 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.450 0.797 0.051 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.990 0.351 -1.585 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.480 1.267 -1.365 1.00 0.00 H new ATOM 0 HG21 VAL A 26 5.537 -0.300 1.069 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.497 0.126 -0.311 1.00 0.00 H new ATOM 0 HG23 VAL A 26 4.647 -1.572 0.198 1.00 0.00 H new ATOM 315 N LEU A 27 5.861 0.462 -3.942 1.00 0.00 N ATOM 316 CA LEU A 27 6.436 1.272 -5.003 1.00 0.00 C ATOM 317 C LEU A 27 7.015 2.578 -4.473 1.00 0.00 C ATOM 318 O LEU A 27 8.106 2.976 -4.880 1.00 0.00 O ATOM 319 CB LEU A 27 5.387 1.556 -6.081 1.00 0.00 C ATOM 320 CG LEU A 27 4.821 0.313 -6.777 1.00 0.00 C ATOM 321 CD1 LEU A 27 3.754 0.705 -7.786 1.00 0.00 C ATOM 322 CD2 LEU A 27 5.933 -0.473 -7.456 1.00 0.00 C ATOM 0 H LEU A 27 4.886 0.672 -3.726 1.00 0.00 H new ATOM 0 HA LEU A 27 7.257 0.704 -5.440 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.563 2.108 -5.629 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.830 2.206 -6.835 1.00 0.00 H new ATOM 0 HG LEU A 27 4.362 -0.324 -6.021 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.364 -0.191 -8.270 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.943 1.224 -7.275 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.189 1.364 -8.538 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.512 -1.352 -7.944 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.422 0.156 -8.200 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.664 -0.788 -6.711 1.00 0.00 H new ATOM 334 N ASP A 28 6.294 3.242 -3.567 1.00 0.00 N ATOM 335 CA ASP A 28 6.767 4.512 -3.005 1.00 0.00 C ATOM 336 C ASP A 28 6.002 4.899 -1.742 1.00 0.00 C ATOM 337 O ASP A 28 5.478 4.042 -1.032 1.00 0.00 O ATOM 338 CB ASP A 28 6.629 5.641 -4.038 1.00 0.00 C ATOM 339 CG ASP A 28 7.625 5.543 -5.176 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.843 5.587 -4.904 1.00 0.00 O ATOM 341 OD2 ASP A 28 7.188 5.423 -6.339 1.00 0.00 O ATOM 0 H ASP A 28 5.392 2.928 -3.210 1.00 0.00 H new ATOM 0 HA ASP A 28 7.816 4.371 -2.743 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.619 5.627 -4.447 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.756 6.600 -3.536 1.00 0.00 H new ATOM 346 N ARG A 29 5.946 6.207 -1.475 1.00 0.00 N ATOM 347 CA ARG A 29 5.252 6.734 -0.304 1.00 0.00 C ATOM 348 C ARG A 29 5.116 8.252 -0.397 1.00 0.00 C ATOM 349 O ARG A 29 6.048 8.943 -0.807 1.00 0.00 O ATOM 350 CB ARG A 29 6.010 6.371 0.972 1.00 0.00 C ATOM 351 CG ARG A 29 7.373 7.037 1.078 1.00 0.00 C ATOM 352 CD ARG A 29 8.052 6.717 2.398 1.00 0.00 C ATOM 353 NE ARG A 29 9.321 7.426 2.540 1.00 0.00 N ATOM 354 CZ ARG A 29 10.087 7.361 3.625 1.00 0.00 C ATOM 355 NH1 ARG A 29 9.715 6.623 4.664 1.00 0.00 N ATOM 356 NH2 ARG A 29 11.227 8.038 3.674 1.00 0.00 N ATOM 0 H ARG A 29 6.377 6.922 -2.061 1.00 0.00 H new ATOM 0 HA ARG A 29 4.258 6.288 -0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.408 6.654 1.836 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.139 5.289 1.014 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.005 6.706 0.254 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.259 8.117 0.979 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.391 6.986 3.222 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.226 5.643 2.467 1.00 0.00 H new ATOM 0 HE ARG A 29 9.638 8.004 1.762 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.838 6.103 4.632 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.306 6.576 5.494 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.516 8.608 2.879 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.814 7.988 4.506 1.00 0.00 H new ATOM 370 N ARG A 30 3.954 8.767 -0.009 1.00 0.00 N ATOM 371 CA ARG A 30 3.712 10.206 -0.043 1.00 0.00 C ATOM 372 C ARG A 30 2.624 10.603 0.950 1.00 0.00 C ATOM 373 O ARG A 30 1.539 10.024 0.957 1.00 0.00 O ATOM 374 CB ARG A 30 3.319 10.645 -1.458 1.00 0.00 C ATOM 375 CG ARG A 30 2.006 10.051 -1.941 1.00 0.00 C ATOM 376 CD ARG A 30 1.710 10.442 -3.380 1.00 0.00 C ATOM 377 NE ARG A 30 0.403 9.957 -3.818 1.00 0.00 N ATOM 378 CZ ARG A 30 -0.104 10.186 -5.027 1.00 0.00 C ATOM 379 NH1 ARG A 30 0.584 10.887 -5.918 1.00 0.00 N ATOM 380 NH2 ARG A 30 -1.301 9.712 -5.345 1.00 0.00 N ATOM 0 H ARG A 30 3.168 8.213 0.331 1.00 0.00 H new ATOM 0 HA ARG A 30 4.635 10.710 0.243 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.247 11.732 -1.484 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.112 10.361 -2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.046 8.965 -1.859 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.194 10.390 -1.297 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.746 11.527 -3.476 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.484 10.039 -4.033 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.153 9.412 -3.159 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.505 11.253 -5.678 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.192 11.060 -6.844 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.833 9.172 -4.663 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.689 9.888 -6.272 1.00 0.00 H new ATOM 394 N VAL A 31 2.912 11.597 1.780 1.00 0.00 N ATOM 395 CA VAL A 31 1.940 12.067 2.760 1.00 0.00 C ATOM 396 C VAL A 31 1.060 13.164 2.173 1.00 0.00 C ATOM 397 O VAL A 31 1.531 14.030 1.434 1.00 0.00 O ATOM 398 CB VAL A 31 2.617 12.584 4.047 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.626 13.356 4.907 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.200 11.424 4.837 1.00 0.00 C ATOM 0 H VAL A 31 3.804 12.091 1.795 1.00 0.00 H new ATOM 0 HA VAL A 31 1.321 11.209 3.022 1.00 0.00 H new ATOM 0 HB VAL A 31 3.423 13.259 3.761 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.126 13.711 5.809 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.243 14.208 4.345 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.799 12.703 5.184 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.675 11.802 5.742 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.403 10.731 5.107 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.941 10.905 4.229 1.00 0.00 H new ATOM 410 N VAL A 32 -0.221 13.121 2.517 1.00 0.00 N ATOM 411 CA VAL A 32 -1.177 14.107 2.040 1.00 0.00 C ATOM 412 C VAL A 32 -2.331 14.227 3.024 1.00 0.00 C ATOM 413 O VAL A 32 -2.878 13.218 3.471 1.00 0.00 O ATOM 414 CB VAL A 32 -1.721 13.749 0.642 1.00 0.00 C ATOM 415 CG1 VAL A 32 -2.366 12.372 0.649 1.00 0.00 C ATOM 416 CG2 VAL A 32 -2.707 14.804 0.163 1.00 0.00 C ATOM 0 H VAL A 32 -0.621 12.409 3.128 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.656 15.061 1.961 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.882 13.726 -0.053 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.742 12.141 -0.348 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.627 11.625 0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.192 12.361 1.360 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.079 14.533 -0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.542 14.865 0.861 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.207 15.771 0.109 1.00 0.00 H new ATOM 426 N LYS A 33 -2.673 15.465 3.372 1.00 0.00 N ATOM 427 CA LYS A 33 -3.745 15.742 4.326 1.00 0.00 C ATOM 428 C LYS A 33 -3.282 15.456 5.754 1.00 0.00 C ATOM 429 O LYS A 33 -3.643 16.176 6.686 1.00 0.00 O ATOM 430 CB LYS A 33 -4.998 14.918 4.007 1.00 0.00 C ATOM 431 CG LYS A 33 -5.488 15.081 2.577 1.00 0.00 C ATOM 432 CD LYS A 33 -6.754 14.279 2.329 1.00 0.00 C ATOM 433 CE LYS A 33 -7.220 14.405 0.887 1.00 0.00 C ATOM 434 NZ LYS A 33 -6.202 13.893 -0.072 1.00 0.00 N ATOM 0 H LYS A 33 -2.218 16.300 3.003 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.998 16.799 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.786 13.865 4.191 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.796 15.207 4.691 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.678 16.135 2.374 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.710 14.758 1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.573 13.230 2.564 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.542 14.624 2.999 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.151 13.854 0.757 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.435 15.450 0.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.641 13.758 -1.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.424 14.579 -0.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.829 12.984 0.270 1.00 0.00 H new ATOM 448 N GLY A 34 -2.481 14.403 5.920 1.00 0.00 N ATOM 449 CA GLY A 34 -1.986 14.048 7.236 1.00 0.00 C ATOM 450 C GLY A 34 -1.647 12.574 7.356 1.00 0.00 C ATOM 451 O GLY A 34 -0.883 12.175 8.235 1.00 0.00 O ATOM 0 H GLY A 34 -2.168 13.792 5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.098 14.640 7.458 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.736 14.306 7.984 1.00 0.00 H new ATOM 455 N LYS A 35 -2.232 11.759 6.482 1.00 0.00 N ATOM 456 CA LYS A 35 -2.010 10.324 6.499 1.00 0.00 C ATOM 457 C LYS A 35 -1.013 9.894 5.430 1.00 0.00 C ATOM 458 O LYS A 35 -1.042 10.384 4.301 1.00 0.00 O ATOM 459 CB LYS A 35 -3.331 9.577 6.302 1.00 0.00 C ATOM 460 CG LYS A 35 -4.028 9.862 4.976 1.00 0.00 C ATOM 461 CD LYS A 35 -4.717 11.218 4.974 1.00 0.00 C ATOM 462 CE LYS A 35 -5.851 11.270 5.987 1.00 0.00 C ATOM 463 NZ LYS A 35 -6.522 12.599 6.006 1.00 0.00 N ATOM 0 H LYS A 35 -2.867 12.076 5.750 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.591 10.072 7.473 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.142 8.506 6.376 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.007 9.839 7.116 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.298 9.825 4.167 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.763 9.082 4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.989 11.997 5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.108 11.427 3.978 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.583 10.498 5.751 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.461 11.047 6.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.288 12.591 6.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.830 13.334 6.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.918 12.802 5.066 1.00 0.00 H new ATOM 477 N VAL A 36 -0.139 8.964 5.797 1.00 0.00 N ATOM 478 CA VAL A 36 0.867 8.443 4.878 1.00 0.00 C ATOM 479 C VAL A 36 0.257 7.385 3.967 1.00 0.00 C ATOM 480 O VAL A 36 -0.556 6.581 4.413 1.00 0.00 O ATOM 481 CB VAL A 36 2.047 7.802 5.633 1.00 0.00 C ATOM 482 CG1 VAL A 36 3.267 7.695 4.733 1.00 0.00 C ATOM 483 CG2 VAL A 36 2.370 8.576 6.902 1.00 0.00 C ATOM 0 H VAL A 36 -0.107 8.553 6.730 1.00 0.00 H new ATOM 0 HA VAL A 36 1.230 9.288 4.293 1.00 0.00 H new ATOM 0 HB VAL A 36 1.753 6.794 5.926 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.088 7.240 5.286 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.027 7.078 3.867 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.562 8.690 4.400 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.207 8.101 7.415 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.636 9.601 6.645 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.499 8.581 7.557 1.00 0.00 H new ATOM 493 N GLU A 37 0.659 7.374 2.700 1.00 0.00 N ATOM 494 CA GLU A 37 0.147 6.388 1.751 1.00 0.00 C ATOM 495 C GLU A 37 1.264 5.873 0.848 1.00 0.00 C ATOM 496 O GLU A 37 1.988 6.650 0.226 1.00 0.00 O ATOM 497 CB GLU A 37 -0.988 6.982 0.913 1.00 0.00 C ATOM 498 CG GLU A 37 -0.588 8.216 0.126 1.00 0.00 C ATOM 499 CD GLU A 37 -1.763 8.857 -0.588 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.732 9.248 0.096 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.714 8.969 -1.831 1.00 0.00 O ATOM 0 H GLU A 37 1.333 8.031 2.307 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.249 5.546 2.319 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.351 6.223 0.220 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.819 7.236 1.572 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.137 8.943 0.801 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.173 7.945 -0.605 1.00 0.00 H new ATOM 508 N TYR A 38 1.397 4.552 0.792 1.00 0.00 N ATOM 509 CA TYR A 38 2.425 3.912 -0.024 1.00 0.00 C ATOM 510 C TYR A 38 1.836 3.288 -1.280 1.00 0.00 C ATOM 511 O TYR A 38 0.881 2.514 -1.212 1.00 0.00 O ATOM 512 CB TYR A 38 3.161 2.833 0.777 1.00 0.00 C ATOM 513 CG TYR A 38 4.111 3.372 1.824 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.663 4.207 2.840 1.00 0.00 C ATOM 515 CD2 TYR A 38 5.461 3.041 1.794 1.00 0.00 C ATOM 516 CE1 TYR A 38 4.533 4.697 3.794 1.00 0.00 C ATOM 517 CE2 TYR A 38 6.337 3.527 2.746 1.00 0.00 C ATOM 518 CZ TYR A 38 5.869 4.355 3.743 1.00 0.00 C ATOM 519 OH TYR A 38 6.736 4.842 4.693 1.00 0.00 O ATOM 0 H TYR A 38 0.803 3.900 1.304 1.00 0.00 H new ATOM 0 HA TYR A 38 3.128 4.691 -0.319 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.425 2.195 1.266 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.721 2.203 0.086 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.618 4.477 2.884 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.831 2.393 1.013 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.169 5.346 4.577 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.383 3.259 2.709 1.00 0.00 H new ATOM 0 HH TYR A 38 6.321 4.778 5.578 1.00 0.00 H new ATOM 529 N LEU A 39 2.434 3.605 -2.425 1.00 0.00 N ATOM 530 CA LEU A 39 1.987 3.046 -3.692 1.00 0.00 C ATOM 531 C LEU A 39 2.222 1.541 -3.675 1.00 0.00 C ATOM 532 O LEU A 39 3.199 1.076 -3.091 1.00 0.00 O ATOM 533 CB LEU A 39 2.733 3.702 -4.857 1.00 0.00 C ATOM 534 CG LEU A 39 2.204 3.359 -6.250 1.00 0.00 C ATOM 535 CD1 LEU A 39 0.728 3.704 -6.363 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.005 4.093 -7.313 1.00 0.00 C ATOM 0 H LEU A 39 3.226 4.244 -2.499 1.00 0.00 H new ATOM 0 HA LEU A 39 0.923 3.243 -3.828 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.694 4.784 -4.728 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.782 3.412 -4.804 1.00 0.00 H new ATOM 0 HG LEU A 39 2.317 2.286 -6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.371 3.452 -7.362 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.164 3.137 -5.622 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.589 4.771 -6.186 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.618 3.840 -8.300 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.920 5.168 -7.155 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.052 3.798 -7.248 1.00 0.00 H new ATOM 548 N LEU A 40 1.320 0.777 -4.278 1.00 0.00 N ATOM 549 CA LEU A 40 1.455 -0.675 -4.271 1.00 0.00 C ATOM 550 C LEU A 40 1.011 -1.301 -5.589 1.00 0.00 C ATOM 551 O LEU A 40 -0.059 -0.991 -6.111 1.00 0.00 O ATOM 552 CB LEU A 40 0.652 -1.248 -3.102 1.00 0.00 C ATOM 553 CG LEU A 40 1.154 -0.811 -1.723 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.161 -1.160 -0.636 1.00 0.00 C ATOM 555 CD2 LEU A 40 2.486 -1.460 -1.418 1.00 0.00 C ATOM 0 H LEU A 40 0.500 1.130 -4.771 1.00 0.00 H new ATOM 0 HA LEU A 40 2.510 -0.920 -4.149 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.390 -0.947 -3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.677 -2.336 -3.157 1.00 0.00 H new ATOM 0 HG LEU A 40 1.273 0.272 -1.745 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.549 -0.836 0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.786 -0.658 -0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.003 -2.238 -0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.830 -1.140 -0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.373 -2.544 -1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.216 -1.164 -2.172 1.00 0.00 H new ATOM 567 N LYS A 41 1.856 -2.185 -6.119 1.00 0.00 N ATOM 568 CA LYS A 41 1.579 -2.867 -7.379 1.00 0.00 C ATOM 569 C LYS A 41 0.678 -4.082 -7.165 1.00 0.00 C ATOM 570 O LYS A 41 1.131 -5.225 -7.250 1.00 0.00 O ATOM 571 CB LYS A 41 2.893 -3.295 -8.042 1.00 0.00 C ATOM 572 CG LYS A 41 2.718 -3.909 -9.423 1.00 0.00 C ATOM 573 CD LYS A 41 2.100 -2.923 -10.401 1.00 0.00 C ATOM 574 CE LYS A 41 1.966 -3.526 -11.790 1.00 0.00 C ATOM 575 NZ LYS A 41 1.116 -4.748 -11.787 1.00 0.00 N ATOM 0 H LYS A 41 2.744 -2.446 -5.690 1.00 0.00 H new ATOM 0 HA LYS A 41 1.055 -2.171 -8.034 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.547 -2.427 -8.122 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.396 -4.015 -7.397 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.686 -4.238 -9.801 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.086 -4.794 -9.351 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.118 -2.617 -10.040 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.715 -2.025 -10.451 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.536 -2.787 -12.466 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.955 -3.773 -12.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.981 -5.079 -12.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.581 -5.493 -11.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.191 -4.527 -11.365 1.00 0.00 H new ATOM 589 N TRP A 42 -0.599 -3.834 -6.879 1.00 0.00 N ATOM 590 CA TRP A 42 -1.554 -4.916 -6.651 1.00 0.00 C ATOM 591 C TRP A 42 -1.631 -5.836 -7.865 1.00 0.00 C ATOM 592 O TRP A 42 -1.638 -5.374 -9.006 1.00 0.00 O ATOM 593 CB TRP A 42 -2.940 -4.354 -6.330 1.00 0.00 C ATOM 594 CG TRP A 42 -2.914 -3.306 -5.263 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.938 -1.954 -5.444 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.832 -3.524 -3.849 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.885 -1.316 -4.228 1.00 0.00 N ATOM 598 CE2 TRP A 42 -2.816 -2.257 -3.234 1.00 0.00 C ATOM 599 CE3 TRP A 42 -2.773 -4.663 -3.041 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -2.743 -2.103 -1.853 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -2.699 -4.507 -1.670 1.00 0.00 C ATOM 602 CH2 TRP A 42 -2.683 -3.233 -1.088 1.00 0.00 C ATOM 0 H TRP A 42 -0.995 -2.897 -6.800 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.205 -5.497 -5.797 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.373 -3.931 -7.236 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.592 -5.169 -6.015 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.991 -1.458 -6.402 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.895 -0.306 -4.088 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -2.785 -5.649 -3.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -2.734 -1.122 -1.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.653 -5.381 -1.037 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.622 -3.142 -0.014 1.00 0.00 H new ATOM 613 N LYS A 43 -1.680 -7.141 -7.610 1.00 0.00 N ATOM 614 CA LYS A 43 -1.748 -8.133 -8.679 1.00 0.00 C ATOM 615 C LYS A 43 -2.974 -7.921 -9.553 1.00 0.00 C ATOM 616 O LYS A 43 -4.037 -7.530 -9.072 1.00 0.00 O ATOM 617 CB LYS A 43 -1.753 -9.546 -8.092 1.00 0.00 C ATOM 618 CG LYS A 43 -2.915 -9.806 -7.147 1.00 0.00 C ATOM 619 CD LYS A 43 -2.864 -11.214 -6.576 1.00 0.00 C ATOM 620 CE LYS A 43 -4.032 -11.476 -5.639 1.00 0.00 C ATOM 621 NZ LYS A 43 -5.342 -11.333 -6.331 1.00 0.00 N ATOM 0 H LYS A 43 -1.674 -7.537 -6.670 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.864 -8.012 -9.306 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.789 -10.269 -8.907 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.817 -9.713 -7.559 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.893 -9.081 -6.333 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.856 -9.661 -7.677 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.879 -11.939 -7.390 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.926 -11.357 -6.039 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.948 -12.481 -5.226 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.987 -10.782 -4.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.091 -11.758 -5.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.549 -10.324 -6.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.303 -11.816 -7.251 1.00 0.00 H new ATOM 635 N GLY A 44 -2.808 -8.172 -10.850 1.00 0.00 N ATOM 636 CA GLY A 44 -3.897 -7.988 -11.787 1.00 0.00 C ATOM 637 C GLY A 44 -4.079 -6.530 -12.149 1.00 0.00 C ATOM 638 O GLY A 44 -4.337 -6.195 -13.306 1.00 0.00 O ATOM 0 H GLY A 44 -1.936 -8.500 -11.266 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.702 -8.566 -12.690 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.820 -8.374 -11.354 1.00 0.00 H new ATOM 642 N PHE A 45 -3.939 -5.661 -11.153 1.00 0.00 N ATOM 643 CA PHE A 45 -4.082 -4.229 -11.359 1.00 0.00 C ATOM 644 C PHE A 45 -2.818 -3.633 -11.978 1.00 0.00 C ATOM 645 O PHE A 45 -1.708 -3.885 -11.511 1.00 0.00 O ATOM 646 CB PHE A 45 -4.410 -3.529 -10.035 1.00 0.00 C ATOM 647 CG PHE A 45 -5.801 -3.803 -9.526 1.00 0.00 C ATOM 648 CD1 PHE A 45 -6.299 -5.098 -9.469 1.00 0.00 C ATOM 649 CD2 PHE A 45 -6.613 -2.761 -9.104 1.00 0.00 C ATOM 650 CE1 PHE A 45 -7.577 -5.346 -9.004 1.00 0.00 C ATOM 651 CE2 PHE A 45 -7.891 -3.004 -8.638 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.374 -4.297 -8.588 1.00 0.00 C ATOM 0 H PHE A 45 -3.726 -5.928 -10.192 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.906 -4.069 -12.054 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.689 -3.845 -9.281 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -4.286 -2.454 -10.164 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.680 -5.922 -9.792 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.242 -1.747 -9.140 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.952 -6.358 -8.966 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -8.512 -2.183 -8.313 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.373 -4.488 -8.224 1.00 0.00 H new ATOM 662 N SER A 46 -3.002 -2.846 -13.035 1.00 0.00 N ATOM 663 CA SER A 46 -1.882 -2.214 -13.728 1.00 0.00 C ATOM 664 C SER A 46 -1.246 -1.118 -12.877 1.00 0.00 C ATOM 665 O SER A 46 -1.503 -1.022 -11.677 1.00 0.00 O ATOM 666 CB SER A 46 -2.349 -1.629 -15.063 1.00 0.00 C ATOM 667 OG SER A 46 -2.872 -2.640 -15.907 1.00 0.00 O ATOM 0 H SER A 46 -3.917 -2.630 -13.431 1.00 0.00 H new ATOM 0 HA SER A 46 -1.129 -2.981 -13.911 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.110 -0.870 -14.885 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.514 -1.133 -15.558 1.00 0.00 H new ATOM 0 HG SER A 46 -3.165 -2.241 -16.753 1.00 0.00 H new ATOM 673 N ASP A 47 -0.411 -0.296 -13.510 1.00 0.00 N ATOM 674 CA ASP A 47 0.267 0.794 -12.815 1.00 0.00 C ATOM 675 C ASP A 47 -0.727 1.862 -12.368 1.00 0.00 C ATOM 676 O ASP A 47 -0.732 2.272 -11.206 1.00 0.00 O ATOM 677 CB ASP A 47 1.336 1.418 -13.717 1.00 0.00 C ATOM 678 CG ASP A 47 2.124 2.511 -13.020 1.00 0.00 C ATOM 679 OD1 ASP A 47 1.515 3.530 -12.633 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.352 2.347 -12.860 1.00 0.00 O ATOM 0 H ASP A 47 -0.188 -0.365 -14.503 1.00 0.00 H new ATOM 0 HA ASP A 47 0.747 0.380 -11.928 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.021 0.640 -14.054 1.00 0.00 H new ATOM 0 HB3 ASP A 47 0.860 1.830 -14.607 1.00 0.00 H new ATOM 685 N GLU A 48 -1.568 2.310 -13.297 1.00 0.00 N ATOM 686 CA GLU A 48 -2.566 3.328 -13.002 1.00 0.00 C ATOM 687 C GLU A 48 -3.543 2.840 -11.939 1.00 0.00 C ATOM 688 O GLU A 48 -3.938 3.594 -11.050 1.00 0.00 O ATOM 689 CB GLU A 48 -3.323 3.702 -14.277 1.00 0.00 C ATOM 690 CG GLU A 48 -2.440 4.282 -15.370 1.00 0.00 C ATOM 691 CD GLU A 48 -1.795 5.598 -14.973 1.00 0.00 C ATOM 692 OE1 GLU A 48 -0.998 5.605 -14.010 1.00 0.00 O ATOM 693 OE2 GLU A 48 -2.089 6.622 -15.624 1.00 0.00 O ATOM 0 H GLU A 48 -1.576 1.981 -14.263 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.054 4.209 -12.617 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.826 2.815 -14.662 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.099 4.426 -14.028 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.661 3.562 -15.620 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.036 4.432 -16.270 1.00 0.00 H new ATOM 700 N ASP A 49 -3.928 1.572 -12.042 1.00 0.00 N ATOM 701 CA ASP A 49 -4.857 0.968 -11.099 1.00 0.00 C ATOM 702 C ASP A 49 -4.348 1.081 -9.667 1.00 0.00 C ATOM 703 O ASP A 49 -5.131 1.272 -8.737 1.00 0.00 O ATOM 704 CB ASP A 49 -5.084 -0.498 -11.456 1.00 0.00 C ATOM 705 CG ASP A 49 -5.840 -0.665 -12.761 1.00 0.00 C ATOM 706 OD1 ASP A 49 -6.991 -0.190 -12.844 1.00 0.00 O ATOM 707 OD2 ASP A 49 -5.280 -1.271 -13.699 1.00 0.00 O ATOM 0 H ASP A 49 -3.607 0.940 -12.776 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.801 1.509 -11.165 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.122 -1.005 -11.529 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.639 -0.983 -10.653 1.00 0.00 H new ATOM 712 N ASN A 50 -3.034 0.952 -9.495 1.00 0.00 N ATOM 713 CA ASN A 50 -2.430 1.033 -8.170 1.00 0.00 C ATOM 714 C ASN A 50 -2.869 2.299 -7.446 1.00 0.00 C ATOM 715 O ASN A 50 -2.893 3.384 -8.027 1.00 0.00 O ATOM 716 CB ASN A 50 -0.904 1.006 -8.265 1.00 0.00 C ATOM 717 CG ASN A 50 -0.381 -0.222 -8.979 1.00 0.00 C ATOM 718 OD1 ASN A 50 -0.764 -1.348 -8.664 1.00 0.00 O ATOM 719 ND2 ASN A 50 0.513 -0.010 -9.935 1.00 0.00 N ATOM 0 H ASN A 50 -2.371 0.792 -10.254 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.768 0.166 -7.603 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.562 1.898 -8.789 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.482 1.044 -7.261 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.913 -0.799 -10.443 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.801 0.942 -10.162 1.00 0.00 H new ATOM 726 N THR A 51 -3.205 2.152 -6.171 1.00 0.00 N ATOM 727 CA THR A 51 -3.633 3.280 -5.358 1.00 0.00 C ATOM 728 C THR A 51 -2.830 3.339 -4.065 1.00 0.00 C ATOM 729 O THR A 51 -2.669 2.331 -3.377 1.00 0.00 O ATOM 730 CB THR A 51 -5.135 3.203 -5.023 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.503 4.291 -4.168 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.475 1.882 -4.348 1.00 0.00 C ATOM 0 H THR A 51 -3.189 1.259 -5.677 1.00 0.00 H new ATOM 0 HA THR A 51 -3.457 4.184 -5.941 1.00 0.00 H new ATOM 0 HB THR A 51 -5.695 3.269 -5.956 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.459 4.236 -3.961 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.541 1.853 -4.122 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.223 1.057 -5.015 1.00 0.00 H new ATOM 0 HG23 THR A 51 -4.905 1.789 -3.423 1.00 0.00 H new ATOM 740 N TRP A 52 -2.321 4.521 -3.744 1.00 0.00 N ATOM 741 CA TRP A 52 -1.530 4.703 -2.538 1.00 0.00 C ATOM 742 C TRP A 52 -2.405 4.507 -1.309 1.00 0.00 C ATOM 743 O TRP A 52 -3.177 5.390 -0.935 1.00 0.00 O ATOM 744 CB TRP A 52 -0.898 6.093 -2.525 1.00 0.00 C ATOM 745 CG TRP A 52 -0.155 6.425 -3.787 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.658 6.479 -5.056 1.00 0.00 C ATOM 747 CD2 TRP A 52 1.233 6.740 -3.896 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.337 6.805 -5.945 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.507 6.977 -5.256 1.00 0.00 C ATOM 750 CE3 TRP A 52 2.269 6.848 -2.973 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.779 7.313 -5.711 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.528 7.183 -3.423 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.775 7.414 -4.781 1.00 0.00 C ATOM 0 H TRP A 52 -2.442 5.366 -4.302 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.732 3.961 -2.523 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.679 6.837 -2.366 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.213 6.164 -1.680 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.688 6.293 -5.322 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.223 6.903 -6.954 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.090 6.672 -1.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.971 7.487 -6.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.339 7.269 -2.715 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.773 7.677 -5.100 1.00 0.00 H new ATOM 764 N GLU A 53 -2.287 3.338 -0.695 1.00 0.00 N ATOM 765 CA GLU A 53 -3.075 3.011 0.485 1.00 0.00 C ATOM 766 C GLU A 53 -2.374 3.468 1.760 1.00 0.00 C ATOM 767 O GLU A 53 -1.163 3.295 1.905 1.00 0.00 O ATOM 768 CB GLU A 53 -3.333 1.506 0.540 1.00 0.00 C ATOM 769 CG GLU A 53 -4.198 1.081 1.713 1.00 0.00 C ATOM 770 CD GLU A 53 -4.520 -0.396 1.699 1.00 0.00 C ATOM 771 OE1 GLU A 53 -4.085 -1.090 0.756 1.00 0.00 O ATOM 772 OE2 GLU A 53 -5.212 -0.859 2.630 1.00 0.00 O ATOM 0 H GLU A 53 -1.652 2.599 -0.995 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.027 3.538 0.414 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.814 1.194 -0.387 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.378 0.984 0.595 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.687 1.328 2.644 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.127 1.651 1.699 1.00 0.00 H new ATOM 779 N PRO A 54 -3.127 4.051 2.710 1.00 0.00 N ATOM 780 CA PRO A 54 -2.566 4.522 3.976 1.00 0.00 C ATOM 781 C PRO A 54 -1.779 3.427 4.688 1.00 0.00 C ATOM 782 O PRO A 54 -2.233 2.287 4.792 1.00 0.00 O ATOM 783 CB PRO A 54 -3.792 4.936 4.802 1.00 0.00 C ATOM 784 CG PRO A 54 -4.972 4.378 4.077 1.00 0.00 C ATOM 785 CD PRO A 54 -4.573 4.296 2.633 1.00 0.00 C ATOM 0 HA PRO A 54 -1.860 5.339 3.828 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.733 4.541 5.816 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -3.860 6.021 4.885 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.238 3.394 4.464 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -5.846 5.017 4.204 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.093 3.490 2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -4.799 5.218 2.098 1.00 0.00 H new ATOM 793 N GLU A 55 -0.592 3.784 5.162 1.00 0.00 N ATOM 794 CA GLU A 55 0.284 2.845 5.854 1.00 0.00 C ATOM 795 C GLU A 55 -0.440 2.142 7.001 1.00 0.00 C ATOM 796 O GLU A 55 -0.126 0.999 7.337 1.00 0.00 O ATOM 797 CB GLU A 55 1.526 3.579 6.376 1.00 0.00 C ATOM 798 CG GLU A 55 2.488 2.687 7.145 1.00 0.00 C ATOM 799 CD GLU A 55 3.696 3.444 7.664 1.00 0.00 C ATOM 800 OE1 GLU A 55 4.440 4.012 6.839 1.00 0.00 O ATOM 801 OE2 GLU A 55 3.895 3.467 8.897 1.00 0.00 O ATOM 0 H GLU A 55 -0.210 4.726 5.079 1.00 0.00 H new ATOM 0 HA GLU A 55 0.590 2.080 5.141 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.054 4.025 5.533 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.208 4.397 7.022 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.963 2.230 7.983 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.822 1.876 6.498 1.00 0.00 H new ATOM 808 N GLU A 56 -1.405 2.831 7.603 1.00 0.00 N ATOM 809 CA GLU A 56 -2.167 2.275 8.718 1.00 0.00 C ATOM 810 C GLU A 56 -2.854 0.961 8.339 1.00 0.00 C ATOM 811 O GLU A 56 -2.716 -0.043 9.038 1.00 0.00 O ATOM 812 CB GLU A 56 -3.214 3.285 9.193 1.00 0.00 C ATOM 813 CG GLU A 56 -2.621 4.600 9.671 1.00 0.00 C ATOM 814 CD GLU A 56 -3.681 5.585 10.122 1.00 0.00 C ATOM 815 OE1 GLU A 56 -4.540 5.954 9.294 1.00 0.00 O ATOM 816 OE2 GLU A 56 -3.654 5.987 11.304 1.00 0.00 O ATOM 0 H GLU A 56 -1.679 3.777 7.337 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.464 2.066 9.524 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.909 3.485 8.378 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.792 2.841 10.003 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -1.935 4.407 10.496 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.035 5.045 8.866 1.00 0.00 H new ATOM 823 N ASN A 57 -3.603 0.976 7.238 1.00 0.00 N ATOM 824 CA ASN A 57 -4.320 -0.217 6.784 1.00 0.00 C ATOM 825 C ASN A 57 -3.369 -1.283 6.246 1.00 0.00 C ATOM 826 O ASN A 57 -3.654 -2.476 6.339 1.00 0.00 O ATOM 827 CB ASN A 57 -5.350 0.144 5.711 1.00 0.00 C ATOM 828 CG ASN A 57 -6.435 1.064 6.235 1.00 0.00 C ATOM 829 OD1 ASN A 57 -7.111 0.752 7.214 1.00 0.00 O ATOM 830 ND2 ASN A 57 -6.616 2.203 5.576 1.00 0.00 N ATOM 0 H ASN A 57 -3.730 1.796 6.645 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.834 -0.629 7.653 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.844 0.624 4.873 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.806 -0.769 5.328 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.338 2.857 5.877 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.033 2.423 4.769 1.00 0.00 H new ATOM 837 N LEU A 58 -2.254 -0.849 5.666 1.00 0.00 N ATOM 838 CA LEU A 58 -1.280 -1.778 5.096 1.00 0.00 C ATOM 839 C LEU A 58 -0.914 -2.878 6.085 1.00 0.00 C ATOM 840 O LEU A 58 -0.765 -2.632 7.282 1.00 0.00 O ATOM 841 CB LEU A 58 -0.016 -1.038 4.651 1.00 0.00 C ATOM 842 CG LEU A 58 -0.242 0.140 3.697 1.00 0.00 C ATOM 843 CD1 LEU A 58 1.070 0.584 3.077 1.00 0.00 C ATOM 844 CD2 LEU A 58 -1.240 -0.223 2.611 1.00 0.00 C ATOM 0 H LEU A 58 -2.002 0.135 5.578 1.00 0.00 H new ATOM 0 HA LEU A 58 -1.745 -2.240 4.225 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.500 -0.671 5.538 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.651 -1.752 4.167 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.653 0.967 4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.889 1.421 2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.758 0.894 3.864 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.507 -0.244 2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.382 0.630 1.948 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.862 -1.069 2.038 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.193 -0.491 3.067 1.00 0.00 H new ATOM 856 N ASP A 59 -0.774 -4.095 5.567 1.00 0.00 N ATOM 857 CA ASP A 59 -0.428 -5.250 6.386 1.00 0.00 C ATOM 858 C ASP A 59 0.770 -5.977 5.790 1.00 0.00 C ATOM 859 O ASP A 59 0.805 -7.207 5.741 1.00 0.00 O ATOM 860 CB ASP A 59 -1.619 -6.202 6.467 1.00 0.00 C ATOM 861 CG ASP A 59 -2.890 -5.499 6.899 1.00 0.00 C ATOM 862 OD1 ASP A 59 -2.925 -4.974 8.032 1.00 0.00 O ATOM 863 OD2 ASP A 59 -3.848 -5.468 6.098 1.00 0.00 O ATOM 0 H ASP A 59 -0.896 -4.306 4.577 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.171 -4.907 7.388 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -1.777 -6.667 5.494 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.393 -7.004 7.170 1.00 0.00 H new ATOM 868 N CYS A 60 1.742 -5.204 5.322 1.00 0.00 N ATOM 869 CA CYS A 60 2.936 -5.764 4.705 1.00 0.00 C ATOM 870 C CYS A 60 4.174 -4.934 5.042 1.00 0.00 C ATOM 871 O CYS A 60 4.845 -4.417 4.153 1.00 0.00 O ATOM 872 CB CYS A 60 2.745 -5.841 3.190 1.00 0.00 C ATOM 873 SG CYS A 60 2.195 -4.292 2.439 1.00 0.00 S ATOM 0 H CYS A 60 1.726 -4.185 5.359 1.00 0.00 H new ATOM 0 HA CYS A 60 3.090 -6.768 5.101 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.686 -6.142 2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.017 -6.621 2.965 1.00 0.00 H new ATOM 0 HG CYS A 60 2.813 -3.295 2.999 1.00 0.00 H new ATOM 879 N PRO A 61 4.502 -4.799 6.339 1.00 0.00 N ATOM 880 CA PRO A 61 5.672 -4.031 6.777 1.00 0.00 C ATOM 881 C PRO A 61 6.973 -4.604 6.224 1.00 0.00 C ATOM 882 O PRO A 61 8.034 -3.998 6.358 1.00 0.00 O ATOM 883 CB PRO A 61 5.642 -4.154 8.307 1.00 0.00 C ATOM 884 CG PRO A 61 4.784 -5.341 8.584 1.00 0.00 C ATOM 885 CD PRO A 61 3.773 -5.387 7.477 1.00 0.00 C ATOM 0 HA PRO A 61 5.635 -3.000 6.424 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.645 -4.290 8.711 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.232 -3.255 8.767 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.378 -6.255 8.608 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.296 -5.252 9.555 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.451 -6.407 7.267 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.879 -4.814 7.723 1.00 0.00 H new ATOM 893 N ASP A 62 6.882 -5.781 5.612 1.00 0.00 N ATOM 894 CA ASP A 62 8.051 -6.448 5.048 1.00 0.00 C ATOM 895 C ASP A 62 8.634 -5.663 3.882 1.00 0.00 C ATOM 896 O ASP A 62 9.757 -5.166 3.958 1.00 0.00 O ATOM 897 CB ASP A 62 7.674 -7.847 4.577 1.00 0.00 C ATOM 898 CG ASP A 62 8.887 -8.680 4.210 1.00 0.00 C ATOM 899 OD1 ASP A 62 9.745 -8.898 5.093 1.00 0.00 O ATOM 900 OD2 ASP A 62 8.982 -9.111 3.043 1.00 0.00 O ATOM 0 H ASP A 62 6.008 -6.294 5.494 1.00 0.00 H new ATOM 0 HA ASP A 62 8.807 -6.510 5.831 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.113 -8.353 5.363 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.014 -7.771 3.713 1.00 0.00 H new ATOM 905 N LEU A 63 7.865 -5.548 2.803 1.00 0.00 N ATOM 906 CA LEU A 63 8.315 -4.815 1.631 1.00 0.00 C ATOM 907 C LEU A 63 8.404 -3.329 1.944 1.00 0.00 C ATOM 908 O LEU A 63 9.283 -2.632 1.437 1.00 0.00 O ATOM 909 CB LEU A 63 7.406 -5.088 0.432 1.00 0.00 C ATOM 910 CG LEU A 63 5.943 -5.371 0.767 1.00 0.00 C ATOM 911 CD1 LEU A 63 5.272 -4.135 1.330 1.00 0.00 C ATOM 912 CD2 LEU A 63 5.209 -5.868 -0.462 1.00 0.00 C ATOM 0 H LEU A 63 6.932 -5.952 2.719 1.00 0.00 H new ATOM 0 HA LEU A 63 9.313 -5.162 1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.448 -4.228 -0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.806 -5.940 -0.118 1.00 0.00 H new ATOM 0 HG LEU A 63 5.908 -6.150 1.529 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.231 -4.360 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.787 -3.824 2.239 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.315 -3.331 0.595 1.00 0.00 H new ATOM 0 HD21 LEU A 63 4.167 -6.066 -0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.255 -5.110 -1.244 1.00 0.00 H new ATOM 0 HD23 LEU A 63 5.676 -6.786 -0.818 1.00 0.00 H new ATOM 924 N ILE A 64 7.515 -2.857 2.814 1.00 0.00 N ATOM 925 CA ILE A 64 7.534 -1.464 3.224 1.00 0.00 C ATOM 926 C ILE A 64 8.888 -1.166 3.845 1.00 0.00 C ATOM 927 O ILE A 64 9.501 -0.136 3.578 1.00 0.00 O ATOM 928 CB ILE A 64 6.419 -1.147 4.241 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.045 -1.410 3.617 1.00 0.00 C ATOM 930 CG2 ILE A 64 6.527 0.296 4.719 1.00 0.00 C ATOM 931 CD1 ILE A 64 3.890 -1.197 4.573 1.00 0.00 C ATOM 0 H ILE A 64 6.779 -3.417 3.244 1.00 0.00 H new ATOM 0 HA ILE A 64 7.361 -0.841 2.346 1.00 0.00 H new ATOM 0 HB ILE A 64 6.537 -1.801 5.105 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.916 -0.756 2.755 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.014 -2.435 3.247 1.00 0.00 H new ATOM 0 HG21 ILE A 64 5.732 0.502 5.436 1.00 0.00 H new ATOM 0 HG22 ILE A 64 7.495 0.450 5.196 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.431 0.970 3.867 1.00 0.00 H new ATOM 0 HD11 ILE A 64 2.950 -1.402 4.060 1.00 0.00 H new ATOM 0 HD12 ILE A 64 3.993 -1.870 5.424 1.00 0.00 H new ATOM 0 HD13 ILE A 64 3.894 -0.165 4.924 1.00 0.00 H new ATOM 943 N ALA A 65 9.359 -2.114 4.652 1.00 0.00 N ATOM 944 CA ALA A 65 10.658 -1.998 5.291 1.00 0.00 C ATOM 945 C ALA A 65 11.749 -2.049 4.232 1.00 0.00 C ATOM 946 O ALA A 65 12.724 -1.310 4.295 1.00 0.00 O ATOM 947 CB ALA A 65 10.850 -3.111 6.312 1.00 0.00 C ATOM 0 H ALA A 65 8.855 -2.972 4.876 1.00 0.00 H new ATOM 0 HA ALA A 65 10.716 -1.045 5.816 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.828 -3.009 6.781 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.073 -3.044 7.074 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.786 -4.078 5.813 1.00 0.00 H new ATOM 953 N GLU A 66 11.558 -2.924 3.250 1.00 0.00 N ATOM 954 CA GLU A 66 12.507 -3.075 2.154 1.00 0.00 C ATOM 955 C GLU A 66 12.717 -1.745 1.436 1.00 0.00 C ATOM 956 O GLU A 66 13.795 -1.470 0.908 1.00 0.00 O ATOM 957 CB GLU A 66 12.002 -4.130 1.162 1.00 0.00 C ATOM 958 CG GLU A 66 11.991 -5.543 1.724 1.00 0.00 C ATOM 959 CD GLU A 66 13.371 -6.020 2.130 1.00 0.00 C ATOM 960 OE1 GLU A 66 14.265 -6.064 1.258 1.00 0.00 O ATOM 961 OE2 GLU A 66 13.559 -6.352 3.319 1.00 0.00 O ATOM 0 H GLU A 66 10.749 -3.543 3.192 1.00 0.00 H new ATOM 0 HA GLU A 66 13.461 -3.400 2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.992 -3.866 0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 66 12.630 -4.108 0.271 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.329 -5.581 2.589 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.580 -6.223 0.978 1.00 0.00 H new ATOM 968 N PHE A 67 11.668 -0.933 1.410 1.00 0.00 N ATOM 969 CA PHE A 67 11.701 0.367 0.749 1.00 0.00 C ATOM 970 C PHE A 67 12.596 1.369 1.493 1.00 0.00 C ATOM 971 O PHE A 67 13.464 1.998 0.887 1.00 0.00 O ATOM 972 CB PHE A 67 10.272 0.906 0.638 1.00 0.00 C ATOM 973 CG PHE A 67 10.148 2.206 -0.107 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.530 2.312 -1.436 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.636 3.324 0.528 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.404 3.511 -2.111 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.509 4.522 -0.138 1.00 0.00 C ATOM 978 CZ PHE A 67 9.894 4.619 -1.461 1.00 0.00 C ATOM 0 H PHE A 67 10.772 -1.155 1.845 1.00 0.00 H new ATOM 0 HA PHE A 67 12.130 0.237 -0.245 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.653 0.158 0.142 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.869 1.038 1.642 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.930 1.449 -1.948 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.331 3.256 1.562 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.704 3.582 -3.146 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.109 5.385 0.373 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.797 5.558 -1.986 1.00 0.00 H new ATOM 988 N LEU A 68 12.367 1.529 2.796 1.00 0.00 N ATOM 989 CA LEU A 68 13.130 2.468 3.612 1.00 0.00 C ATOM 990 C LEU A 68 14.500 1.917 3.982 1.00 0.00 C ATOM 991 O LEU A 68 15.512 2.605 3.846 1.00 0.00 O ATOM 992 CB LEU A 68 12.343 2.795 4.878 1.00 0.00 C ATOM 993 CG LEU A 68 11.023 3.533 4.647 1.00 0.00 C ATOM 994 CD1 LEU A 68 10.124 2.765 3.696 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.310 3.762 5.962 1.00 0.00 C ATOM 0 H LEU A 68 11.652 1.015 3.311 1.00 0.00 H new ATOM 0 HA LEU A 68 13.288 3.373 3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.134 1.866 5.408 1.00 0.00 H new ATOM 0 HB3 LEU A 68 12.971 3.401 5.532 1.00 0.00 H new ATOM 0 HG LEU A 68 11.254 4.497 4.194 1.00 0.00 H new ATOM 0 HD11 LEU A 68 9.194 3.314 3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 68 10.627 2.645 2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 68 9.904 1.783 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.373 4.288 5.781 1.00 0.00 H new ATOM 0 HD22 LEU A 68 10.102 2.802 6.435 1.00 0.00 H new ATOM 0 HD23 LEU A 68 10.941 4.361 6.619 1.00 0.00 H new ATOM 1007 N GLN A 69 14.521 0.677 4.458 1.00 0.00 N ATOM 1008 CA GLN A 69 15.760 0.024 4.857 1.00 0.00 C ATOM 1009 C GLN A 69 16.837 0.222 3.797 1.00 0.00 C ATOM 1010 O GLN A 69 17.991 0.510 4.114 1.00 0.00 O ATOM 1011 CB GLN A 69 15.518 -1.466 5.095 1.00 0.00 C ATOM 1012 CG GLN A 69 16.776 -2.237 5.445 1.00 0.00 C ATOM 1013 CD GLN A 69 16.510 -3.697 5.778 1.00 0.00 C ATOM 1014 OE1 GLN A 69 17.438 -4.460 6.044 1.00 0.00 O ATOM 1015 NE2 GLN A 69 15.240 -4.095 5.772 1.00 0.00 N ATOM 0 H GLN A 69 13.687 0.101 4.577 1.00 0.00 H new ATOM 0 HA GLN A 69 16.105 0.477 5.786 1.00 0.00 H new ATOM 0 HB2 GLN A 69 14.794 -1.584 5.901 1.00 0.00 H new ATOM 0 HB3 GLN A 69 15.073 -1.901 4.200 1.00 0.00 H new ATOM 0 HG2 GLN A 69 17.472 -2.183 4.608 1.00 0.00 H new ATOM 0 HG3 GLN A 69 17.262 -1.760 6.296 1.00 0.00 H new ATOM 0 HE21 GLN A 69 14.499 -3.432 5.546 1.00 0.00 H new ATOM 0 HE22 GLN A 69 15.008 -5.063 5.993 1.00 0.00 H new ATOM 1024 N SER A 70 16.446 0.081 2.535 1.00 0.00 N ATOM 1025 CA SER A 70 17.372 0.264 1.428 1.00 0.00 C ATOM 1026 C SER A 70 17.857 1.709 1.381 1.00 0.00 C ATOM 1027 O SER A 70 19.041 1.972 1.171 1.00 0.00 O ATOM 1028 CB SER A 70 16.702 -0.102 0.103 1.00 0.00 C ATOM 1029 OG SER A 70 16.313 -1.465 0.085 1.00 0.00 O ATOM 0 H SER A 70 15.495 -0.159 2.255 1.00 0.00 H new ATOM 0 HA SER A 70 18.227 -0.394 1.582 1.00 0.00 H new ATOM 0 HB2 SER A 70 15.828 0.530 -0.053 1.00 0.00 H new ATOM 0 HB3 SER A 70 17.388 0.094 -0.721 1.00 0.00 H new ATOM 0 HG SER A 70 15.354 -1.534 0.274 1.00 0.00 H new ATOM 1035 N GLN A 71 16.927 2.640 1.576 1.00 0.00 N ATOM 1036 CA GLN A 71 17.247 4.062 1.555 1.00 0.00 C ATOM 1037 C GLN A 71 17.760 4.531 2.916 1.00 0.00 C ATOM 1038 O GLN A 71 17.484 5.653 3.339 1.00 0.00 O ATOM 1039 CB GLN A 71 16.003 4.861 1.170 1.00 0.00 C ATOM 1040 CG GLN A 71 15.279 4.302 -0.043 1.00 0.00 C ATOM 1041 CD GLN A 71 13.939 4.969 -0.280 1.00 0.00 C ATOM 1042 OE1 GLN A 71 13.086 5.007 0.606 1.00 0.00 O ATOM 1043 NE2 GLN A 71 13.743 5.488 -1.484 1.00 0.00 N ATOM 0 H GLN A 71 15.944 2.433 1.751 1.00 0.00 H new ATOM 0 HA GLN A 71 18.034 4.226 0.819 1.00 0.00 H new ATOM 0 HB2 GLN A 71 15.317 4.881 2.016 1.00 0.00 H new ATOM 0 HB3 GLN A 71 16.291 5.893 0.969 1.00 0.00 H new ATOM 0 HG2 GLN A 71 15.905 4.429 -0.926 1.00 0.00 H new ATOM 0 HG3 GLN A 71 15.129 3.231 0.090 1.00 0.00 H new ATOM 0 HE21 GLN A 71 14.478 5.434 -2.189 1.00 0.00 H new ATOM 0 HE22 GLN A 71 12.857 5.942 -1.706 1.00 0.00 H new ATOM 1270 N GLN B 5 2.589 -11.242 1.011 1.00 0.00 N ATOM 1271 CA GLN B 5 2.398 -9.806 1.201 1.00 0.00 C ATOM 1272 C GLN B 5 0.954 -9.400 0.928 1.00 0.00 C ATOM 1273 O GLN B 5 0.365 -9.799 -0.076 1.00 0.00 O ATOM 1274 CB GLN B 5 3.338 -9.020 0.284 1.00 0.00 C ATOM 1275 CG GLN B 5 4.806 -9.382 0.452 1.00 0.00 C ATOM 1276 CD GLN B 5 5.362 -9.037 1.825 1.00 0.00 C ATOM 1277 OE1 GLN B 5 6.500 -9.379 2.144 1.00 0.00 O ATOM 1278 NE2 GLN B 5 4.572 -8.345 2.642 1.00 0.00 N ATOM 0 HA GLN B 5 2.629 -9.574 2.241 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.047 -9.193 -0.752 1.00 0.00 H new ATOM 0 HB3 GLN B 5 3.212 -7.955 0.477 1.00 0.00 H new ATOM 0 HG2 GLN B 5 4.931 -10.450 0.276 1.00 0.00 H new ATOM 0 HG3 GLN B 5 5.389 -8.863 -0.309 1.00 0.00 H new ATOM 0 HE21 GLN B 5 3.634 -8.080 2.341 1.00 0.00 H new ATOM 0 HE22 GLN B 5 4.904 -8.080 3.569 1.00 0.00 H new ATOM 1287 N THR B 6 0.396 -8.594 1.830 1.00 0.00 N ATOM 1288 CA THR B 6 -0.978 -8.112 1.706 1.00 0.00 C ATOM 1289 C THR B 6 -1.161 -6.810 2.475 1.00 0.00 C ATOM 1290 O THR B 6 -0.443 -6.544 3.434 1.00 0.00 O ATOM 1291 CB THR B 6 -1.999 -9.140 2.233 1.00 0.00 C ATOM 1292 OG1 THR B 6 -1.627 -9.575 3.547 1.00 0.00 O ATOM 1293 CG2 THR B 6 -2.104 -10.337 1.303 1.00 0.00 C ATOM 0 H THR B 6 0.881 -8.259 2.663 1.00 0.00 H new ATOM 0 HA THR B 6 -1.158 -7.950 0.643 1.00 0.00 H new ATOM 0 HB THR B 6 -2.974 -8.655 2.275 1.00 0.00 H new ATOM 0 HG1 THR B 6 -2.282 -10.226 3.874 1.00 0.00 H new ATOM 0 HG21 THR B 6 -2.831 -11.044 1.701 1.00 0.00 H new ATOM 0 HG22 THR B 6 -2.425 -10.004 0.316 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.131 -10.823 1.224 1.00 0.00 H new ATOM 1301 N ALA B 7 -2.125 -5.999 2.051 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.391 -4.726 2.711 1.00 0.00 C ATOM 1303 C ALA B 7 -3.827 -4.276 2.476 1.00 0.00 C ATOM 1304 O ALA B 7 -4.090 -3.092 2.295 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.418 -3.661 2.222 1.00 0.00 C ATOM 0 H ALA B 7 -2.733 -6.200 1.257 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.251 -4.867 3.783 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -1.630 -2.717 2.724 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.397 -3.970 2.446 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.530 -3.533 1.145 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.751 -5.233 2.485 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.168 -4.941 2.270 1.00 0.00 C ATOM 1313 C ARG B 8 -6.366 -3.976 1.099 1.00 0.00 C ATOM 1314 O ARG B 8 -5.812 -4.189 0.021 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.814 -4.393 3.545 1.00 0.00 C ATOM 1316 CG ARG B 8 -7.042 -5.451 4.614 1.00 0.00 C ATOM 1317 CD ARG B 8 -7.917 -4.922 5.739 1.00 0.00 C ATOM 1318 NE ARG B 8 -7.241 -3.900 6.538 1.00 0.00 N ATOM 1319 CZ ARG B 8 -6.281 -4.168 7.419 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -5.918 -5.422 7.649 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -5.696 -3.182 8.083 1.00 0.00 N ATOM 0 H ARG B 8 -4.545 -6.220 2.639 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.664 -5.878 2.015 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.181 -3.606 3.954 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.769 -3.934 3.290 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.512 -6.327 4.167 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -6.083 -5.775 5.018 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.832 -4.504 5.318 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.212 -5.749 6.386 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.521 -2.927 6.413 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -6.375 -6.185 7.150 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -5.182 -5.624 8.325 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.982 -2.217 7.919 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.960 -3.388 8.758 1.00 0.00 H new