USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 394 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 47 CYS SG : rot 80:sc= -0.211 USER MOD Set 1.2: A 50 CYS SG : rot -60:sc= -0.0961 USER MOD Set 1.3: A 52 CYS SG : rot 51:sc= -0.127 USER MOD Set 1.4: A 62 HIS : no HD1:sc= -12.6! C(o=-15!,f=-14!) USER MOD Set 1.5: A 66 CYS SG : rot 119:sc= -2.07 USER MOD Set 2.1: A 37 GLN : amide:sc= -0.442 K(o=-1.4,f=-2.1!) USER MOD Set 2.2: A 38 HIS : no HD1:sc= -0.932 K(o=-1.4,f=-0.32) USER MOD Set 3.1: A 19 CYS SG : rot -170:sc= -5.03! USER MOD Set 3.2: A 21 ASN : amide:sc= -0.648 K(o=-17,f=-16!) USER MOD Set 3.3: A 23 CYS SG : rot 3:sc= -0.882 USER MOD Set 3.4: A 35 HIS : no HD1:sc= -10! C(o=-17!,f=-16!) USER MOD Set 3.5: A 40 CYS SG : rot 61:sc= -0.156 USER MOD Single : A 25 MET CE :methyl -111:sc= -1.22 (180deg=-4.64!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.757! USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 163:sc=-0.00422 (180deg=-0.125) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot -8:sc= 0.506 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.709 K(o=-0.71,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 202 N ILE A 17 -16.253 1.935 9.858 1.00 0.00 N ATOM 203 CA ILE A 17 -15.856 3.334 9.953 1.00 0.00 C ATOM 204 C ILE A 17 -14.618 3.612 9.107 1.00 0.00 C ATOM 205 O ILE A 17 -13.813 2.723 8.828 1.00 0.00 O ATOM 206 CB ILE A 17 -15.570 3.741 11.410 1.00 0.00 C ATOM 207 CG1 ILE A 17 -14.930 2.578 12.171 1.00 0.00 C ATOM 208 CG2 ILE A 17 -16.852 4.188 12.096 1.00 0.00 C ATOM 209 CD1 ILE A 17 -14.543 2.925 13.592 1.00 0.00 C ATOM 0 HA ILE A 17 -16.691 3.925 9.577 1.00 0.00 H new ATOM 0 HB ILE A 17 -14.871 4.578 11.408 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -15.625 1.739 12.187 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -14.042 2.246 11.632 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.634 4.473 13.125 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -17.270 5.043 11.564 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -17.572 3.370 12.091 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.096 2.054 14.070 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.823 3.744 13.584 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.431 3.228 14.147 1.00 0.00 H new ATOM 221 N PRO A 18 -14.458 4.877 8.690 1.00 0.00 N ATOM 222 CA PRO A 18 -13.319 5.303 7.872 1.00 0.00 C ATOM 223 C PRO A 18 -12.008 5.291 8.652 1.00 0.00 C ATOM 224 O PRO A 18 -11.949 5.752 9.792 1.00 0.00 O ATOM 225 CB PRO A 18 -13.687 6.732 7.467 1.00 0.00 C ATOM 226 CG PRO A 18 -14.612 7.202 8.537 1.00 0.00 C ATOM 227 CD PRO A 18 -15.377 5.989 8.985 1.00 0.00 C ATOM 0 HA PRO A 18 -13.153 4.635 7.026 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.802 7.365 7.402 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.168 6.755 6.489 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.058 7.642 9.366 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.286 7.971 8.160 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -15.621 6.037 10.046 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -16.319 5.886 8.446 1.00 0.00 H new ATOM 235 N CYS A 19 -10.960 4.763 8.030 1.00 0.00 N ATOM 236 CA CYS A 19 -9.650 4.691 8.666 1.00 0.00 C ATOM 237 C CYS A 19 -9.229 6.057 9.201 1.00 0.00 C ATOM 238 O CYS A 19 -9.354 7.080 8.528 1.00 0.00 O ATOM 239 CB CYS A 19 -8.605 4.177 7.673 1.00 0.00 C ATOM 240 SG CYS A 19 -6.986 3.808 8.421 1.00 0.00 S ATOM 0 H CYS A 19 -10.992 4.378 7.086 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.719 3.997 9.504 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.987 3.275 7.195 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.469 4.920 6.888 1.00 0.00 H new ATOM 0 HG CYS A 19 -6.116 3.582 7.482 1.00 0.00 H new ATOM 245 N PRO A 20 -8.718 6.075 10.441 1.00 0.00 N ATOM 246 CA PRO A 20 -8.268 7.308 11.094 1.00 0.00 C ATOM 247 C PRO A 20 -7.001 7.871 10.458 1.00 0.00 C ATOM 248 O PRO A 20 -6.673 9.043 10.640 1.00 0.00 O ATOM 249 CB PRO A 20 -7.992 6.866 12.533 1.00 0.00 C ATOM 250 CG PRO A 20 -7.696 5.410 12.433 1.00 0.00 C ATOM 251 CD PRO A 20 -8.539 4.893 11.301 1.00 0.00 C ATOM 0 HA PRO A 20 -9.006 8.106 11.012 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.151 7.412 12.960 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.852 7.052 13.176 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.637 5.239 12.240 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.937 4.898 13.365 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -8.043 4.081 10.769 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.494 4.506 11.656 1.00 0.00 H new ATOM 259 N ASN A 21 -6.294 7.029 9.712 1.00 0.00 N ATOM 260 CA ASN A 21 -5.063 7.444 9.049 1.00 0.00 C ATOM 261 C ASN A 21 -5.366 8.339 7.851 1.00 0.00 C ATOM 262 O ASN A 21 -4.458 8.900 7.237 1.00 0.00 O ATOM 263 CB ASN A 21 -4.265 6.220 8.596 1.00 0.00 C ATOM 264 CG ASN A 21 -3.300 5.733 9.660 1.00 0.00 C ATOM 265 OD1 ASN A 21 -2.712 6.530 10.392 1.00 0.00 O ATOM 266 ND2 ASN A 21 -3.132 4.419 9.749 1.00 0.00 N ATOM 0 H ASN A 21 -6.552 6.055 9.551 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.468 8.012 9.764 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.954 5.415 8.338 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.710 6.466 7.691 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.495 4.032 10.445 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.640 3.796 9.121 1.00 0.00 H new ATOM 273 N ARG A 22 -6.647 8.468 7.524 1.00 0.00 N ATOM 274 CA ARG A 22 -7.070 9.295 6.400 1.00 0.00 C ATOM 275 C ARG A 22 -6.816 8.581 5.075 1.00 0.00 C ATOM 276 O ARG A 22 -6.454 9.208 4.079 1.00 0.00 O ATOM 277 CB ARG A 22 -6.332 10.635 6.419 1.00 0.00 C ATOM 278 CG ARG A 22 -6.190 11.232 7.809 1.00 0.00 C ATOM 279 CD ARG A 22 -4.902 12.029 7.944 1.00 0.00 C ATOM 280 NE ARG A 22 -4.599 12.789 6.734 1.00 0.00 N ATOM 281 CZ ARG A 22 -5.212 13.921 6.405 1.00 0.00 C ATOM 282 NH1 ARG A 22 -6.156 14.420 7.191 1.00 0.00 N ATOM 283 NH2 ARG A 22 -4.881 14.555 5.287 1.00 0.00 N ATOM 0 H ARG A 22 -7.411 8.010 8.022 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.140 9.476 6.497 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.340 10.500 5.988 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.863 11.342 5.782 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.043 11.878 8.017 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.205 10.435 8.552 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.985 12.712 8.790 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.077 11.351 8.162 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.878 12.431 6.108 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.413 13.935 8.051 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.625 15.289 6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.156 14.173 4.680 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.352 15.424 5.035 1.00 0.00 H new ATOM 297 N CYS A 23 -7.009 7.266 5.072 1.00 0.00 N ATOM 298 CA CYS A 23 -6.800 6.466 3.871 1.00 0.00 C ATOM 299 C CYS A 23 -8.129 5.954 3.321 1.00 0.00 C ATOM 300 O CYS A 23 -9.058 5.642 4.066 1.00 0.00 O ATOM 301 CB CYS A 23 -5.873 5.287 4.173 1.00 0.00 C ATOM 302 SG CYS A 23 -6.733 3.802 4.784 1.00 0.00 S ATOM 0 H CYS A 23 -7.310 6.732 5.887 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.335 7.102 3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.324 5.029 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.137 5.598 4.914 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.016 4.013 4.784 1.00 0.00 H new ATOM 307 N PRO A 24 -8.222 5.865 1.986 1.00 0.00 N ATOM 308 CA PRO A 24 -9.431 5.391 1.306 1.00 0.00 C ATOM 309 C PRO A 24 -9.669 3.900 1.520 1.00 0.00 C ATOM 310 O PRO A 24 -9.621 3.113 0.576 1.00 0.00 O ATOM 311 CB PRO A 24 -9.145 5.681 -0.169 1.00 0.00 C ATOM 312 CG PRO A 24 -7.659 5.684 -0.274 1.00 0.00 C ATOM 313 CD PRO A 24 -7.153 6.220 1.037 1.00 0.00 C ATOM 0 HA PRO A 24 -10.329 5.879 1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.586 4.921 -0.814 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.565 6.640 -0.473 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.279 4.679 -0.458 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.328 6.307 -1.105 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.201 5.767 1.316 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.994 7.297 0.996 1.00 0.00 H new ATOM 321 N MET A 25 -9.926 3.519 2.767 1.00 0.00 N ATOM 322 CA MET A 25 -10.174 2.122 3.104 1.00 0.00 C ATOM 323 C MET A 25 -10.931 2.007 4.423 1.00 0.00 C ATOM 324 O MET A 25 -10.428 2.398 5.476 1.00 0.00 O ATOM 325 CB MET A 25 -8.853 1.355 3.191 1.00 0.00 C ATOM 326 CG MET A 25 -8.481 0.638 1.904 1.00 0.00 C ATOM 327 SD MET A 25 -7.618 -0.918 2.200 1.00 0.00 S ATOM 328 CE MET A 25 -8.787 -1.756 3.266 1.00 0.00 C ATOM 0 H MET A 25 -9.968 4.158 3.561 1.00 0.00 H new ATOM 0 HA MET A 25 -10.787 1.687 2.315 1.00 0.00 H new ATOM 0 HB2 MET A 25 -8.055 2.050 3.454 1.00 0.00 H new ATOM 0 HB3 MET A 25 -8.918 0.625 3.998 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.385 0.444 1.327 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.850 1.289 1.299 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.372 -1.834 4.271 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.718 -1.191 3.300 1.00 0.00 H new ATOM 0 HE3 MET A 25 -8.983 -2.755 2.876 1.00 0.00 H new ATOM 338 N LYS A 26 -12.144 1.467 4.359 1.00 0.00 N ATOM 339 CA LYS A 26 -12.971 1.299 5.548 1.00 0.00 C ATOM 340 C LYS A 26 -13.026 -0.166 5.969 1.00 0.00 C ATOM 341 O LYS A 26 -13.388 -1.037 5.177 1.00 0.00 O ATOM 342 CB LYS A 26 -14.386 1.820 5.288 1.00 0.00 C ATOM 343 CG LYS A 26 -14.419 3.196 4.646 1.00 0.00 C ATOM 344 CD LYS A 26 -15.580 4.026 5.168 1.00 0.00 C ATOM 345 CE LYS A 26 -15.850 5.229 4.276 1.00 0.00 C ATOM 346 NZ LYS A 26 -17.241 5.737 4.436 1.00 0.00 N ATOM 0 H LYS A 26 -12.576 1.138 3.495 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.522 1.875 6.357 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.911 1.115 4.644 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -14.930 1.855 6.232 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.481 3.714 4.845 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -14.502 3.092 3.564 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -16.475 3.406 5.226 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -15.361 4.364 6.181 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -15.143 6.024 4.515 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -15.681 4.954 3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -17.385 6.556 3.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -17.916 4.987 4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -17.395 6.023 5.424 1.00 0.00 H new ATOM 360 N LEU A 27 -12.666 -0.431 7.220 1.00 0.00 N ATOM 361 CA LEU A 27 -12.677 -1.791 7.748 1.00 0.00 C ATOM 362 C LEU A 27 -13.816 -1.980 8.745 1.00 0.00 C ATOM 363 O LEU A 27 -14.793 -2.673 8.462 1.00 0.00 O ATOM 364 CB LEU A 27 -11.339 -2.109 8.418 1.00 0.00 C ATOM 365 CG LEU A 27 -10.117 -1.380 7.857 1.00 0.00 C ATOM 366 CD1 LEU A 27 -10.131 -1.406 6.337 1.00 0.00 C ATOM 367 CD2 LEU A 27 -10.071 0.053 8.368 1.00 0.00 C ATOM 0 H LEU A 27 -12.363 0.278 7.888 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.832 -2.477 6.915 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.422 -1.874 9.479 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.163 -3.182 8.342 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.220 -1.896 8.200 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.254 -0.883 5.956 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.116 -2.439 5.991 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.033 -0.915 5.973 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.195 0.557 7.959 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.972 0.580 8.055 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.012 0.049 9.456 1.00 0.00 H new ATOM 379 N SER A 28 -13.683 -1.357 9.912 1.00 0.00 N ATOM 380 CA SER A 28 -14.700 -1.457 10.952 1.00 0.00 C ATOM 381 C SER A 28 -14.120 -1.097 12.316 1.00 0.00 C ATOM 382 O SER A 28 -12.923 -0.837 12.444 1.00 0.00 O ATOM 383 CB SER A 28 -15.282 -2.872 10.990 1.00 0.00 C ATOM 384 OG SER A 28 -15.843 -3.158 12.260 1.00 0.00 O ATOM 0 H SER A 28 -12.881 -0.778 10.161 1.00 0.00 H new ATOM 0 HA SER A 28 -15.496 -0.750 10.717 1.00 0.00 H new ATOM 0 HB2 SER A 28 -16.046 -2.975 10.220 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.500 -3.597 10.763 1.00 0.00 H new ATOM 0 HG SER A 28 -16.210 -4.067 12.258 1.00 0.00 H new ATOM 390 N ARG A 29 -14.976 -1.084 13.332 1.00 0.00 N ATOM 391 CA ARG A 29 -14.550 -0.754 14.686 1.00 0.00 C ATOM 392 C ARG A 29 -13.889 -1.956 15.356 1.00 0.00 C ATOM 393 O ARG A 29 -13.686 -1.968 16.570 1.00 0.00 O ATOM 394 CB ARG A 29 -15.744 -0.286 15.520 1.00 0.00 C ATOM 395 CG ARG A 29 -16.234 1.106 15.153 1.00 0.00 C ATOM 396 CD ARG A 29 -17.648 1.349 15.657 1.00 0.00 C ATOM 397 NE ARG A 29 -17.665 1.783 17.052 1.00 0.00 N ATOM 398 CZ ARG A 29 -18.777 1.920 17.765 1.00 0.00 C ATOM 399 NH1 ARG A 29 -19.956 1.659 17.218 1.00 0.00 N ATOM 400 NH2 ARG A 29 -18.711 2.320 19.029 1.00 0.00 N ATOM 0 H ARG A 29 -15.969 -1.298 13.243 1.00 0.00 H new ATOM 0 HA ARG A 29 -13.820 0.053 14.623 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -16.563 -0.995 15.397 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -15.468 -0.299 16.574 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -15.562 1.853 15.576 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.206 1.229 14.070 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -18.129 2.105 15.036 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -18.232 0.434 15.555 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.774 1.992 17.503 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -20.011 1.352 16.247 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -20.808 1.765 17.768 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.806 2.522 19.453 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -19.566 2.425 19.576 1.00 0.00 H new ATOM 414 N ARG A 30 -13.558 -2.964 14.556 1.00 0.00 N ATOM 415 CA ARG A 30 -12.922 -4.171 15.071 1.00 0.00 C ATOM 416 C ARG A 30 -11.559 -4.388 14.419 1.00 0.00 C ATOM 417 O ARG A 30 -10.568 -4.647 15.101 1.00 0.00 O ATOM 418 CB ARG A 30 -13.816 -5.388 14.827 1.00 0.00 C ATOM 419 CG ARG A 30 -14.900 -5.567 15.878 1.00 0.00 C ATOM 420 CD ARG A 30 -16.133 -4.740 15.552 1.00 0.00 C ATOM 421 NE ARG A 30 -17.105 -4.754 16.642 1.00 0.00 N ATOM 422 CZ ARG A 30 -18.311 -4.203 16.559 1.00 0.00 C ATOM 423 NH1 ARG A 30 -18.691 -3.597 15.443 1.00 0.00 N ATOM 424 NH2 ARG A 30 -19.139 -4.257 17.594 1.00 0.00 N ATOM 0 H ARG A 30 -13.720 -2.969 13.549 1.00 0.00 H new ATOM 0 HA ARG A 30 -12.776 -4.045 16.144 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -14.284 -5.294 13.847 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.196 -6.284 14.800 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -15.174 -6.620 15.944 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.513 -5.276 16.855 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.836 -3.712 15.345 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.599 -5.126 14.646 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.843 -5.212 17.515 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -18.057 -3.553 14.645 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.618 -3.175 15.382 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -18.850 -4.722 18.455 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -20.065 -3.834 17.529 1.00 0.00 H new ATOM 438 N ASP A 31 -11.519 -4.282 13.095 1.00 0.00 N ATOM 439 CA ASP A 31 -10.279 -4.466 12.351 1.00 0.00 C ATOM 440 C ASP A 31 -9.594 -3.127 12.096 1.00 0.00 C ATOM 441 O ASP A 31 -8.716 -3.020 11.238 1.00 0.00 O ATOM 442 CB ASP A 31 -10.557 -5.172 11.022 1.00 0.00 C ATOM 443 CG ASP A 31 -11.063 -6.588 11.214 1.00 0.00 C ATOM 444 OD1 ASP A 31 -10.787 -7.178 12.280 1.00 0.00 O ATOM 445 OD2 ASP A 31 -11.734 -7.106 10.298 1.00 0.00 O ATOM 0 H ASP A 31 -12.331 -4.070 12.515 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.613 -5.086 12.951 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.293 -4.600 10.457 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.644 -5.193 10.427 1.00 0.00 H new ATOM 450 N LEU A 32 -10.001 -2.108 12.845 1.00 0.00 N ATOM 451 CA LEU A 32 -9.428 -0.775 12.700 1.00 0.00 C ATOM 452 C LEU A 32 -7.960 -0.765 13.115 1.00 0.00 C ATOM 453 O LEU A 32 -7.088 -0.280 12.394 1.00 0.00 O ATOM 454 CB LEU A 32 -10.213 0.234 13.540 1.00 0.00 C ATOM 455 CG LEU A 32 -10.285 1.657 12.985 1.00 0.00 C ATOM 456 CD1 LEU A 32 -10.622 1.636 11.502 1.00 0.00 C ATOM 457 CD2 LEU A 32 -11.309 2.478 13.755 1.00 0.00 C ATOM 0 H LEU A 32 -10.726 -2.180 13.559 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.492 -0.492 11.649 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.230 -0.139 13.663 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.766 0.275 14.534 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.308 2.124 13.107 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.669 2.658 11.125 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.852 1.085 10.962 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.587 1.150 11.355 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.347 3.488 13.347 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.291 2.013 13.665 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.024 2.522 14.806 1.00 0.00 H new ATOM 469 N PRO A 33 -7.678 -1.316 14.305 1.00 0.00 N ATOM 470 CA PRO A 33 -6.315 -1.386 14.842 1.00 0.00 C ATOM 471 C PRO A 33 -5.438 -2.366 14.070 1.00 0.00 C ATOM 472 O PRO A 33 -4.241 -2.138 13.898 1.00 0.00 O ATOM 473 CB PRO A 33 -6.525 -1.873 16.278 1.00 0.00 C ATOM 474 CG PRO A 33 -7.817 -2.613 16.243 1.00 0.00 C ATOM 475 CD PRO A 33 -8.667 -1.914 15.218 1.00 0.00 C ATOM 0 HA PRO A 33 -5.799 -0.428 14.773 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.708 -2.518 16.600 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.566 -1.038 16.977 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.661 -3.658 15.974 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.298 -2.604 17.221 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.324 -2.611 14.698 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.304 -1.155 15.674 1.00 0.00 H new ATOM 483 N ALA A 34 -6.041 -3.456 13.608 1.00 0.00 N ATOM 484 CA ALA A 34 -5.314 -4.468 12.852 1.00 0.00 C ATOM 485 C ALA A 34 -5.112 -4.033 11.405 1.00 0.00 C ATOM 486 O ALA A 34 -4.513 -4.755 10.607 1.00 0.00 O ATOM 487 CB ALA A 34 -6.052 -5.798 12.907 1.00 0.00 C ATOM 0 H ALA A 34 -7.031 -3.661 13.744 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.331 -4.590 13.307 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.498 -6.545 12.338 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.140 -6.123 13.944 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.047 -5.680 12.478 1.00 0.00 H new ATOM 493 N HIS A 35 -5.615 -2.849 11.072 1.00 0.00 N ATOM 494 CA HIS A 35 -5.489 -2.318 9.719 1.00 0.00 C ATOM 495 C HIS A 35 -4.365 -1.289 9.642 1.00 0.00 C ATOM 496 O HIS A 35 -3.610 -1.251 8.669 1.00 0.00 O ATOM 497 CB HIS A 35 -6.807 -1.685 9.272 1.00 0.00 C ATOM 498 CG HIS A 35 -6.675 -0.820 8.057 1.00 0.00 C ATOM 499 ND1 HIS A 35 -6.337 -1.314 6.815 1.00 0.00 N ATOM 500 CD2 HIS A 35 -6.839 0.514 7.897 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.297 -0.322 5.944 1.00 0.00 C ATOM 502 NE2 HIS A 35 -6.598 0.799 6.575 1.00 0.00 N ATOM 0 H HIS A 35 -6.114 -2.239 11.720 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.247 -3.145 9.052 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.529 -2.475 9.068 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.210 -1.088 10.090 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.109 1.223 8.666 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.059 -0.412 4.894 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.644 1.725 6.150 1.00 0.00 H new ATOM 510 N LEU A 36 -4.260 -0.456 10.672 1.00 0.00 N ATOM 511 CA LEU A 36 -3.229 0.574 10.720 1.00 0.00 C ATOM 512 C LEU A 36 -1.872 -0.030 11.070 1.00 0.00 C ATOM 513 O LEU A 36 -0.851 0.657 11.042 1.00 0.00 O ATOM 514 CB LEU A 36 -3.601 1.648 11.744 1.00 0.00 C ATOM 515 CG LEU A 36 -5.097 1.883 11.957 1.00 0.00 C ATOM 516 CD1 LEU A 36 -5.344 3.275 12.518 1.00 0.00 C ATOM 517 CD2 LEU A 36 -5.858 1.688 10.653 1.00 0.00 C ATOM 0 H LEU A 36 -4.876 -0.474 11.485 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.159 1.030 9.733 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.156 1.378 12.702 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.146 2.589 11.435 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.461 1.153 12.680 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.414 3.424 12.663 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.830 3.378 13.474 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.965 4.021 11.820 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -6.921 1.859 10.823 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.491 2.395 9.909 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.707 0.670 10.293 1.00 0.00 H new ATOM 529 N GLN A 37 -1.870 -1.318 11.397 1.00 0.00 N ATOM 530 CA GLN A 37 -0.639 -2.014 11.751 1.00 0.00 C ATOM 531 C GLN A 37 0.144 -2.404 10.502 1.00 0.00 C ATOM 532 O GLN A 37 1.218 -1.865 10.236 1.00 0.00 O ATOM 533 CB GLN A 37 -0.953 -3.260 12.581 1.00 0.00 C ATOM 534 CG GLN A 37 0.111 -3.584 13.618 1.00 0.00 C ATOM 535 CD GLN A 37 1.146 -4.565 13.105 1.00 0.00 C ATOM 536 OE1 GLN A 37 0.906 -5.291 12.140 1.00 0.00 O ATOM 537 NE2 GLN A 37 2.307 -4.592 13.750 1.00 0.00 N ATOM 0 H GLN A 37 -2.707 -1.901 11.424 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.026 -1.336 12.345 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.909 -3.119 13.085 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.068 -4.113 11.912 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.608 -2.663 13.923 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.367 -3.997 14.506 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.463 -3.973 14.545 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.042 -5.232 13.450 1.00 0.00 H new ATOM 546 N HIS A 38 -0.402 -3.345 9.738 1.00 0.00 N ATOM 547 CA HIS A 38 0.245 -3.808 8.515 1.00 0.00 C ATOM 548 C HIS A 38 -0.784 -4.062 7.418 1.00 0.00 C ATOM 549 O HIS A 38 -0.549 -4.852 6.503 1.00 0.00 O ATOM 550 CB HIS A 38 1.043 -5.084 8.787 1.00 0.00 C ATOM 551 CG HIS A 38 0.188 -6.258 9.153 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.387 -7.523 8.640 1.00 0.00 N ATOM 553 CD2 HIS A 38 -0.873 -6.355 9.988 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.516 -8.346 9.143 1.00 0.00 C ATOM 555 NE2 HIS A 38 -1.292 -7.662 9.964 1.00 0.00 N ATOM 0 H HIS A 38 -1.290 -3.802 9.944 1.00 0.00 H new ATOM 0 HA HIS A 38 0.926 -3.027 8.176 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.628 -5.333 7.901 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.751 -4.895 9.594 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.309 -5.553 10.566 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.604 -9.399 8.921 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -2.076 -8.043 10.494 1.00 0.00 H new ATOM 563 N ASP A 39 -1.924 -3.387 7.516 1.00 0.00 N ATOM 564 CA ASP A 39 -2.989 -3.539 6.531 1.00 0.00 C ATOM 565 C ASP A 39 -3.469 -2.178 6.036 1.00 0.00 C ATOM 566 O ASP A 39 -4.480 -2.080 5.340 1.00 0.00 O ATOM 567 CB ASP A 39 -4.160 -4.319 7.132 1.00 0.00 C ATOM 568 CG ASP A 39 -4.484 -5.574 6.346 1.00 0.00 C ATOM 569 OD1 ASP A 39 -3.551 -6.355 6.065 1.00 0.00 O ATOM 570 OD2 ASP A 39 -5.670 -5.775 6.011 1.00 0.00 O ATOM 0 H ASP A 39 -2.134 -2.730 8.267 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.590 -4.094 5.682 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.923 -4.589 8.161 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.041 -3.678 7.166 1.00 0.00 H new ATOM 575 N CYS A 40 -2.738 -1.130 6.400 1.00 0.00 N ATOM 576 CA CYS A 40 -3.088 0.226 5.994 1.00 0.00 C ATOM 577 C CYS A 40 -2.043 0.795 5.039 1.00 0.00 C ATOM 578 O CYS A 40 -0.837 0.682 5.260 1.00 0.00 O ATOM 579 CB CYS A 40 -3.220 1.130 7.221 1.00 0.00 C ATOM 580 SG CYS A 40 -3.606 2.866 6.828 1.00 0.00 S ATOM 0 H CYS A 40 -1.899 -1.194 6.976 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.046 0.187 5.475 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.001 0.733 7.869 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.289 1.095 7.786 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.746 2.927 6.206 1.00 0.00 H new ATOM 585 N PRO A 41 -2.515 1.422 3.951 1.00 0.00 N ATOM 586 CA PRO A 41 -1.639 2.023 2.941 1.00 0.00 C ATOM 587 C PRO A 41 -0.917 3.260 3.462 1.00 0.00 C ATOM 588 O PRO A 41 0.206 3.555 3.052 1.00 0.00 O ATOM 589 CB PRO A 41 -2.604 2.401 1.814 1.00 0.00 C ATOM 590 CG PRO A 41 -3.921 2.578 2.487 1.00 0.00 C ATOM 591 CD PRO A 41 -3.941 1.594 3.624 1.00 0.00 C ATOM 0 HA PRO A 41 -0.847 1.342 2.631 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.289 3.317 1.313 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.650 1.621 1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.039 3.598 2.852 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.741 2.391 1.794 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.505 1.975 4.475 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.403 0.651 3.331 1.00 0.00 H new ATOM 599 N LYS A 42 -1.568 3.982 4.368 1.00 0.00 N ATOM 600 CA LYS A 42 -0.987 5.188 4.947 1.00 0.00 C ATOM 601 C LYS A 42 -0.615 4.964 6.409 1.00 0.00 C ATOM 602 O LYS A 42 -0.663 5.889 7.220 1.00 0.00 O ATOM 603 CB LYS A 42 -1.969 6.357 4.833 1.00 0.00 C ATOM 604 CG LYS A 42 -2.715 6.397 3.511 1.00 0.00 C ATOM 605 CD LYS A 42 -2.067 7.366 2.535 1.00 0.00 C ATOM 606 CE LYS A 42 -2.420 7.025 1.095 1.00 0.00 C ATOM 607 NZ LYS A 42 -3.547 7.857 0.589 1.00 0.00 N ATOM 0 H LYS A 42 -2.499 3.753 4.717 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.080 5.428 4.392 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.692 6.294 5.647 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.424 7.292 4.962 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.737 5.399 3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.750 6.692 3.685 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.392 8.382 2.760 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.985 7.342 2.661 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.546 7.174 0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.687 5.971 1.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.758 7.595 -0.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.389 7.696 1.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.283 8.862 0.630 1.00 0.00 H new ATOM 621 N ARG A 43 -0.243 3.731 6.738 1.00 0.00 N ATOM 622 CA ARG A 43 0.138 3.387 8.103 1.00 0.00 C ATOM 623 C ARG A 43 1.016 4.476 8.714 1.00 0.00 C ATOM 624 O ARG A 43 1.075 4.628 9.934 1.00 0.00 O ATOM 625 CB ARG A 43 0.879 2.049 8.126 1.00 0.00 C ATOM 626 CG ARG A 43 2.053 1.985 7.163 1.00 0.00 C ATOM 627 CD ARG A 43 1.696 1.218 5.900 1.00 0.00 C ATOM 628 NE ARG A 43 2.879 0.881 5.112 1.00 0.00 N ATOM 629 CZ ARG A 43 2.827 0.276 3.930 1.00 0.00 C ATOM 630 NH1 ARG A 43 1.657 -0.055 3.402 1.00 0.00 N ATOM 631 NH2 ARG A 43 3.948 0.003 3.274 1.00 0.00 N ATOM 0 H ARG A 43 -0.197 2.954 6.079 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.772 3.302 8.697 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.239 1.860 9.137 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.177 1.251 7.883 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.365 2.996 6.900 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.901 1.507 7.653 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.167 0.304 6.168 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.014 1.815 5.294 1.00 0.00 H new ATOM 0 HE ARG A 43 3.795 1.123 5.490 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.794 0.155 3.903 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.620 -0.519 2.495 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.850 0.258 3.677 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.908 -0.461 2.367 1.00 0.00 H new ATOM 645 N ARG A 44 1.696 5.231 7.857 1.00 0.00 N ATOM 646 CA ARG A 44 2.571 6.304 8.312 1.00 0.00 C ATOM 647 C ARG A 44 3.812 5.740 8.997 1.00 0.00 C ATOM 648 O ARG A 44 4.161 6.146 10.107 1.00 0.00 O ATOM 649 CB ARG A 44 1.821 7.230 9.272 1.00 0.00 C ATOM 650 CG ARG A 44 0.465 7.677 8.753 1.00 0.00 C ATOM 651 CD ARG A 44 0.104 9.065 9.260 1.00 0.00 C ATOM 652 NE ARG A 44 0.063 9.121 10.719 1.00 0.00 N ATOM 653 CZ ARG A 44 -0.362 10.177 11.402 1.00 0.00 C ATOM 654 NH1 ARG A 44 -0.781 11.260 10.762 1.00 0.00 N ATOM 655 NH2 ARG A 44 -0.369 10.152 12.729 1.00 0.00 N ATOM 0 H ARG A 44 1.657 5.119 6.844 1.00 0.00 H new ATOM 0 HA ARG A 44 2.887 6.876 7.440 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.685 6.718 10.225 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.434 8.110 9.467 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.474 7.677 7.663 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.298 6.964 9.065 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.832 9.787 8.890 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.867 9.357 8.859 1.00 0.00 H new ATOM 0 HE ARG A 44 0.378 8.304 11.242 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.777 11.283 9.742 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -1.107 12.070 11.289 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -0.048 9.321 13.225 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -0.696 10.964 13.253 1.00 0.00 H new ATOM 669 N LEU A 45 4.475 4.802 8.330 1.00 0.00 N ATOM 670 CA LEU A 45 5.677 4.181 8.874 1.00 0.00 C ATOM 671 C LEU A 45 6.780 4.115 7.822 1.00 0.00 C ATOM 672 O LEU A 45 6.726 3.301 6.900 1.00 0.00 O ATOM 673 CB LEU A 45 5.362 2.775 9.387 1.00 0.00 C ATOM 674 CG LEU A 45 4.741 2.694 10.782 1.00 0.00 C ATOM 675 CD1 LEU A 45 4.484 1.246 11.168 1.00 0.00 C ATOM 676 CD2 LEU A 45 5.640 3.369 11.807 1.00 0.00 C ATOM 0 H LEU A 45 4.200 4.455 7.411 1.00 0.00 H new ATOM 0 HA LEU A 45 6.028 4.794 9.704 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.684 2.295 8.681 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.285 2.195 9.387 1.00 0.00 H new ATOM 0 HG LEU A 45 3.786 3.219 10.764 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.042 1.208 12.164 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.800 0.794 10.450 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.426 0.697 11.168 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.182 3.301 12.794 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.610 2.873 11.823 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.773 4.417 11.540 1.00 0.00 H new ATOM 688 N LYS A 46 7.781 4.976 7.967 1.00 0.00 N ATOM 689 CA LYS A 46 8.900 5.014 7.032 1.00 0.00 C ATOM 690 C LYS A 46 10.202 4.627 7.726 1.00 0.00 C ATOM 691 O LYS A 46 10.380 4.877 8.918 1.00 0.00 O ATOM 692 CB LYS A 46 9.031 6.410 6.419 1.00 0.00 C ATOM 693 CG LYS A 46 10.453 6.767 6.019 1.00 0.00 C ATOM 694 CD LYS A 46 11.224 7.372 7.180 1.00 0.00 C ATOM 695 CE LYS A 46 12.316 8.312 6.694 1.00 0.00 C ATOM 696 NZ LYS A 46 11.757 9.589 6.170 1.00 0.00 N ATOM 0 H LYS A 46 7.841 5.658 8.723 1.00 0.00 H new ATOM 0 HA LYS A 46 8.704 4.293 6.239 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.388 6.474 5.541 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.668 7.148 7.134 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.968 5.873 5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.432 7.472 5.188 1.00 0.00 H new ATOM 0 HD2 LYS A 46 10.538 7.915 7.830 1.00 0.00 H new ATOM 0 HD3 LYS A 46 11.667 6.576 7.778 1.00 0.00 H new ATOM 0 HE2 LYS A 46 13.002 8.525 7.513 1.00 0.00 H new ATOM 0 HE3 LYS A 46 12.896 7.822 5.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.511 10.303 6.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.364 9.432 5.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.004 9.925 6.804 1.00 0.00 H new ATOM 710 N CYS A 47 11.110 4.017 6.971 1.00 0.00 N ATOM 711 CA CYS A 47 12.397 3.596 7.512 1.00 0.00 C ATOM 712 C CYS A 47 13.359 4.777 7.609 1.00 0.00 C ATOM 713 O CYS A 47 13.525 5.534 6.653 1.00 0.00 O ATOM 714 CB CYS A 47 13.006 2.497 6.639 1.00 0.00 C ATOM 715 SG CYS A 47 14.559 1.804 7.292 1.00 0.00 S ATOM 0 H CYS A 47 10.978 3.803 5.982 1.00 0.00 H new ATOM 0 HA CYS A 47 12.231 3.203 8.515 1.00 0.00 H new ATOM 0 HB2 CYS A 47 12.280 1.692 6.528 1.00 0.00 H new ATOM 0 HB3 CYS A 47 13.191 2.899 5.643 1.00 0.00 H new ATOM 0 HG CYS A 47 14.290 0.940 8.225 1.00 0.00 H new ATOM 720 N GLU A 48 13.990 4.925 8.769 1.00 0.00 N ATOM 721 CA GLU A 48 14.934 6.014 8.990 1.00 0.00 C ATOM 722 C GLU A 48 16.316 5.652 8.453 1.00 0.00 C ATOM 723 O GLU A 48 17.321 6.249 8.841 1.00 0.00 O ATOM 724 CB GLU A 48 15.025 6.345 10.481 1.00 0.00 C ATOM 725 CG GLU A 48 15.656 5.242 11.313 1.00 0.00 C ATOM 726 CD GLU A 48 15.919 5.667 12.745 1.00 0.00 C ATOM 727 OE1 GLU A 48 16.215 6.860 12.963 1.00 0.00 O ATOM 728 OE2 GLU A 48 15.828 4.807 13.646 1.00 0.00 O ATOM 0 H GLU A 48 13.865 4.305 9.570 1.00 0.00 H new ATOM 0 HA GLU A 48 14.572 6.890 8.452 1.00 0.00 H new ATOM 0 HB2 GLU A 48 15.605 7.260 10.607 1.00 0.00 H new ATOM 0 HB3 GLU A 48 14.024 6.547 10.861 1.00 0.00 H new ATOM 0 HG2 GLU A 48 15.001 4.371 11.311 1.00 0.00 H new ATOM 0 HG3 GLU A 48 16.594 4.936 10.851 1.00 0.00 H new ATOM 735 N PHE A 49 16.359 4.670 7.559 1.00 0.00 N ATOM 736 CA PHE A 49 17.617 4.227 6.970 1.00 0.00 C ATOM 737 C PHE A 49 17.554 4.287 5.446 1.00 0.00 C ATOM 738 O PHE A 49 18.289 5.045 4.812 1.00 0.00 O ATOM 739 CB PHE A 49 17.943 2.802 7.422 1.00 0.00 C ATOM 740 CG PHE A 49 18.131 2.674 8.907 1.00 0.00 C ATOM 741 CD1 PHE A 49 17.047 2.750 9.766 1.00 0.00 C ATOM 742 CD2 PHE A 49 19.393 2.476 9.444 1.00 0.00 C ATOM 743 CE1 PHE A 49 17.217 2.632 11.132 1.00 0.00 C ATOM 744 CE2 PHE A 49 19.570 2.356 10.809 1.00 0.00 C ATOM 745 CZ PHE A 49 18.480 2.436 11.655 1.00 0.00 C ATOM 0 H PHE A 49 15.537 4.166 7.227 1.00 0.00 H new ATOM 0 HA PHE A 49 18.405 4.898 7.311 1.00 0.00 H new ATOM 0 HB2 PHE A 49 17.140 2.136 7.106 1.00 0.00 H new ATOM 0 HB3 PHE A 49 18.850 2.468 6.919 1.00 0.00 H new ATOM 0 HD1 PHE A 49 16.057 2.903 9.363 1.00 0.00 H new ATOM 0 HD2 PHE A 49 20.248 2.415 8.788 1.00 0.00 H new ATOM 0 HE1 PHE A 49 16.363 2.693 11.790 1.00 0.00 H new ATOM 0 HE2 PHE A 49 20.559 2.200 11.214 1.00 0.00 H new ATOM 0 HZ PHE A 49 18.616 2.345 12.723 1.00 0.00 H new ATOM 755 N CYS A 50 16.672 3.481 4.864 1.00 0.00 N ATOM 756 CA CYS A 50 16.512 3.440 3.416 1.00 0.00 C ATOM 757 C CYS A 50 15.474 4.459 2.953 1.00 0.00 C ATOM 758 O CYS A 50 15.305 4.689 1.757 1.00 0.00 O ATOM 759 CB CYS A 50 16.101 2.037 2.967 1.00 0.00 C ATOM 760 SG CYS A 50 14.513 1.471 3.658 1.00 0.00 S ATOM 0 H CYS A 50 16.057 2.847 5.374 1.00 0.00 H new ATOM 0 HA CYS A 50 17.470 3.693 2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 50 16.039 2.019 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 50 16.882 1.332 3.253 1.00 0.00 H new ATOM 0 HG CYS A 50 14.587 1.450 4.956 1.00 0.00 H new ATOM 765 N GLY A 51 14.782 5.067 3.912 1.00 0.00 N ATOM 766 CA GLY A 51 13.770 6.054 3.584 1.00 0.00 C ATOM 767 C GLY A 51 12.681 5.493 2.691 1.00 0.00 C ATOM 768 O GLY A 51 12.422 6.022 1.609 1.00 0.00 O ATOM 0 H GLY A 51 14.904 4.894 4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.323 6.431 4.504 1.00 0.00 H new ATOM 0 HA3 GLY A 51 14.241 6.902 3.088 1.00 0.00 H new ATOM 772 N CYS A 52 12.044 4.418 3.142 1.00 0.00 N ATOM 773 CA CYS A 52 10.978 3.783 2.374 1.00 0.00 C ATOM 774 C CYS A 52 9.875 3.272 3.295 1.00 0.00 C ATOM 775 O CYS A 52 10.144 2.588 4.283 1.00 0.00 O ATOM 776 CB CYS A 52 11.539 2.630 1.542 1.00 0.00 C ATOM 777 SG CYS A 52 13.044 3.042 0.628 1.00 0.00 S ATOM 0 H CYS A 52 12.247 3.968 4.035 1.00 0.00 H new ATOM 0 HA CYS A 52 10.551 4.530 1.705 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.747 1.788 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.777 2.301 0.836 1.00 0.00 H new ATOM 0 HG CYS A 52 13.911 3.575 1.437 1.00 0.00 H new ATOM 783 N ASP A 53 8.633 3.611 2.966 1.00 0.00 N ATOM 784 CA ASP A 53 7.488 3.187 3.764 1.00 0.00 C ATOM 785 C ASP A 53 7.499 1.675 3.969 1.00 0.00 C ATOM 786 O ASP A 53 7.992 0.927 3.125 1.00 0.00 O ATOM 787 CB ASP A 53 6.184 3.613 3.090 1.00 0.00 C ATOM 788 CG ASP A 53 6.247 3.497 1.580 1.00 0.00 C ATOM 789 OD1 ASP A 53 7.031 4.246 0.959 1.00 0.00 O ATOM 790 OD2 ASP A 53 5.515 2.656 1.019 1.00 0.00 O ATOM 0 H ASP A 53 8.394 4.178 2.153 1.00 0.00 H new ATOM 0 HA ASP A 53 7.558 3.669 4.739 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.367 2.997 3.465 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.957 4.644 3.363 1.00 0.00 H new ATOM 795 N PHE A 54 6.953 1.233 5.097 1.00 0.00 N ATOM 796 CA PHE A 54 6.901 -0.190 5.415 1.00 0.00 C ATOM 797 C PHE A 54 5.657 -0.519 6.234 1.00 0.00 C ATOM 798 O PHE A 54 4.967 0.376 6.723 1.00 0.00 O ATOM 799 CB PHE A 54 8.157 -0.608 6.183 1.00 0.00 C ATOM 800 CG PHE A 54 9.338 -0.883 5.297 1.00 0.00 C ATOM 801 CD1 PHE A 54 9.289 -1.892 4.348 1.00 0.00 C ATOM 802 CD2 PHE A 54 10.497 -0.132 5.412 1.00 0.00 C ATOM 803 CE1 PHE A 54 10.375 -2.147 3.532 1.00 0.00 C ATOM 804 CE2 PHE A 54 11.586 -0.383 4.599 1.00 0.00 C ATOM 805 CZ PHE A 54 11.524 -1.391 3.657 1.00 0.00 C ATOM 0 H PHE A 54 6.540 1.839 5.806 1.00 0.00 H new ATOM 0 HA PHE A 54 6.854 -0.745 4.478 1.00 0.00 H new ATOM 0 HB2 PHE A 54 8.419 0.179 6.890 1.00 0.00 H new ATOM 0 HB3 PHE A 54 7.935 -1.501 6.767 1.00 0.00 H new ATOM 0 HD1 PHE A 54 8.393 -2.485 4.245 1.00 0.00 H new ATOM 0 HD2 PHE A 54 10.550 0.659 6.146 1.00 0.00 H new ATOM 0 HE1 PHE A 54 10.325 -2.937 2.797 1.00 0.00 H new ATOM 0 HE2 PHE A 54 12.484 0.208 4.700 1.00 0.00 H new ATOM 0 HZ PHE A 54 12.373 -1.588 3.019 1.00 0.00 H new ATOM 815 N SER A 55 5.375 -1.810 6.378 1.00 0.00 N ATOM 816 CA SER A 55 4.212 -2.259 7.133 1.00 0.00 C ATOM 817 C SER A 55 4.531 -2.347 8.622 1.00 0.00 C ATOM 818 O SER A 55 5.649 -2.056 9.047 1.00 0.00 O ATOM 819 CB SER A 55 3.739 -3.621 6.621 1.00 0.00 C ATOM 820 OG SER A 55 3.971 -3.751 5.229 1.00 0.00 O ATOM 0 H SER A 55 5.937 -2.563 5.981 1.00 0.00 H new ATOM 0 HA SER A 55 3.415 -1.529 6.992 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.260 -4.415 7.156 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.676 -3.742 6.829 1.00 0.00 H new ATOM 0 HG SER A 55 3.662 -4.630 4.927 1.00 0.00 H new ATOM 826 N GLY A 56 3.540 -2.751 9.412 1.00 0.00 N ATOM 827 CA GLY A 56 3.735 -2.870 10.845 1.00 0.00 C ATOM 828 C GLY A 56 4.641 -4.028 11.213 1.00 0.00 C ATOM 829 O GLY A 56 5.827 -3.834 11.481 1.00 0.00 O ATOM 0 H GLY A 56 2.606 -2.998 9.085 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.161 -1.943 11.229 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.768 -3.001 11.330 1.00 0.00 H new ATOM 833 N GLU A 57 4.083 -5.234 11.227 1.00 0.00 N ATOM 834 CA GLU A 57 4.849 -6.426 11.567 1.00 0.00 C ATOM 835 C GLU A 57 6.154 -6.479 10.777 1.00 0.00 C ATOM 836 O GLU A 57 7.151 -7.031 11.240 1.00 0.00 O ATOM 837 CB GLU A 57 4.024 -7.686 11.295 1.00 0.00 C ATOM 838 CG GLU A 57 4.832 -8.970 11.366 1.00 0.00 C ATOM 839 CD GLU A 57 3.958 -10.208 11.422 1.00 0.00 C ATOM 840 OE1 GLU A 57 3.494 -10.654 10.352 1.00 0.00 O ATOM 841 OE2 GLU A 57 3.737 -10.729 12.535 1.00 0.00 O ATOM 0 H GLU A 57 3.103 -5.411 11.007 1.00 0.00 H new ATOM 0 HA GLU A 57 5.089 -6.380 12.629 1.00 0.00 H new ATOM 0 HB2 GLU A 57 3.209 -7.739 12.017 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.570 -7.607 10.307 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.487 -9.031 10.497 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.474 -8.943 12.247 1.00 0.00 H new ATOM 848 N ALA A 58 6.137 -5.901 9.580 1.00 0.00 N ATOM 849 CA ALA A 58 7.317 -5.880 8.725 1.00 0.00 C ATOM 850 C ALA A 58 8.357 -4.895 9.248 1.00 0.00 C ATOM 851 O ALA A 58 9.505 -5.263 9.496 1.00 0.00 O ATOM 852 CB ALA A 58 6.928 -5.531 7.296 1.00 0.00 C ATOM 0 H ALA A 58 5.319 -5.441 9.181 1.00 0.00 H new ATOM 0 HA ALA A 58 7.760 -6.876 8.736 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.819 -5.519 6.669 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.228 -6.276 6.917 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.458 -4.548 7.277 1.00 0.00 H new ATOM 858 N TYR A 59 7.947 -3.642 9.413 1.00 0.00 N ATOM 859 CA TYR A 59 8.844 -2.603 9.903 1.00 0.00 C ATOM 860 C TYR A 59 9.733 -3.135 11.024 1.00 0.00 C ATOM 861 O TYR A 59 10.875 -2.706 11.180 1.00 0.00 O ATOM 862 CB TYR A 59 8.041 -1.400 10.401 1.00 0.00 C ATOM 863 CG TYR A 59 8.879 -0.370 11.125 1.00 0.00 C ATOM 864 CD1 TYR A 59 9.546 0.628 10.424 1.00 0.00 C ATOM 865 CD2 TYR A 59 9.005 -0.395 12.508 1.00 0.00 C ATOM 866 CE1 TYR A 59 10.314 1.570 11.081 1.00 0.00 C ATOM 867 CE2 TYR A 59 9.769 0.544 13.173 1.00 0.00 C ATOM 868 CZ TYR A 59 10.421 1.525 12.455 1.00 0.00 C ATOM 869 OH TYR A 59 11.184 2.462 13.114 1.00 0.00 O ATOM 0 H TYR A 59 6.999 -3.322 9.214 1.00 0.00 H new ATOM 0 HA TYR A 59 9.481 -2.289 9.076 1.00 0.00 H new ATOM 0 HB2 TYR A 59 7.550 -0.925 9.552 1.00 0.00 H new ATOM 0 HB3 TYR A 59 7.254 -1.750 11.069 1.00 0.00 H new ATOM 0 HD1 TYR A 59 9.462 0.668 9.348 1.00 0.00 H new ATOM 0 HD2 TYR A 59 8.497 -1.162 13.073 1.00 0.00 H new ATOM 0 HE1 TYR A 59 10.828 2.338 10.521 1.00 0.00 H new ATOM 0 HE2 TYR A 59 9.855 0.510 14.249 1.00 0.00 H new ATOM 0 HH TYR A 59 11.153 2.290 14.078 1.00 0.00 H new ATOM 879 N GLU A 60 9.197 -4.071 11.801 1.00 0.00 N ATOM 880 CA GLU A 60 9.941 -4.662 12.907 1.00 0.00 C ATOM 881 C GLU A 60 11.131 -5.468 12.394 1.00 0.00 C ATOM 882 O GLU A 60 12.277 -5.201 12.754 1.00 0.00 O ATOM 883 CB GLU A 60 9.026 -5.558 13.745 1.00 0.00 C ATOM 884 CG GLU A 60 8.301 -4.818 14.856 1.00 0.00 C ATOM 885 CD GLU A 60 7.929 -3.401 14.467 1.00 0.00 C ATOM 886 OE1 GLU A 60 6.961 -3.232 13.696 1.00 0.00 O ATOM 887 OE2 GLU A 60 8.606 -2.460 14.933 1.00 0.00 O ATOM 0 H GLU A 60 8.252 -4.436 11.685 1.00 0.00 H new ATOM 0 HA GLU A 60 10.316 -3.852 13.533 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.290 -6.025 13.090 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.619 -6.361 14.182 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.398 -5.366 15.123 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.933 -4.793 15.744 1.00 0.00 H new ATOM 894 N SER A 61 10.849 -6.457 11.552 1.00 0.00 N ATOM 895 CA SER A 61 11.894 -7.306 10.992 1.00 0.00 C ATOM 896 C SER A 61 12.797 -6.509 10.055 1.00 0.00 C ATOM 897 O SER A 61 13.862 -6.978 9.653 1.00 0.00 O ATOM 898 CB SER A 61 11.274 -8.486 10.240 1.00 0.00 C ATOM 899 OG SER A 61 10.352 -8.039 9.261 1.00 0.00 O ATOM 0 H SER A 61 9.905 -6.690 11.243 1.00 0.00 H new ATOM 0 HA SER A 61 12.499 -7.687 11.815 1.00 0.00 H new ATOM 0 HB2 SER A 61 12.060 -9.071 9.763 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.769 -9.146 10.945 1.00 0.00 H new ATOM 0 HG SER A 61 10.215 -7.073 9.357 1.00 0.00 H new ATOM 905 N HIS A 62 12.363 -5.301 9.710 1.00 0.00 N ATOM 906 CA HIS A 62 13.132 -4.438 8.821 1.00 0.00 C ATOM 907 C HIS A 62 14.032 -3.499 9.619 1.00 0.00 C ATOM 908 O HIS A 62 14.859 -2.787 9.051 1.00 0.00 O ATOM 909 CB HIS A 62 12.193 -3.626 7.928 1.00 0.00 C ATOM 910 CG HIS A 62 12.908 -2.807 6.897 1.00 0.00 C ATOM 911 ND1 HIS A 62 13.085 -3.224 5.594 1.00 0.00 N ATOM 912 CD2 HIS A 62 13.489 -1.587 6.982 1.00 0.00 C ATOM 913 CE1 HIS A 62 13.746 -2.298 4.924 1.00 0.00 C ATOM 914 NE2 HIS A 62 14.003 -1.294 5.742 1.00 0.00 N ATOM 0 H HIS A 62 11.483 -4.898 10.032 1.00 0.00 H new ATOM 0 HA HIS A 62 13.761 -5.071 8.195 1.00 0.00 H new ATOM 0 HB2 HIS A 62 11.504 -4.305 7.427 1.00 0.00 H new ATOM 0 HB3 HIS A 62 11.592 -2.965 8.552 1.00 0.00 H new ATOM 0 HD2 HIS A 62 13.539 -0.961 7.861 1.00 0.00 H new ATOM 0 HE1 HIS A 62 14.029 -2.353 3.883 1.00 0.00 H new ATOM 0 HE2 HIS A 62 14.502 -0.440 5.494 1.00 0.00 H new ATOM 922 N GLU A 63 13.864 -3.505 10.938 1.00 0.00 N ATOM 923 CA GLU A 63 14.661 -2.653 11.812 1.00 0.00 C ATOM 924 C GLU A 63 15.918 -3.379 12.281 1.00 0.00 C ATOM 925 O GLU A 63 16.413 -3.139 13.382 1.00 0.00 O ATOM 926 CB GLU A 63 13.834 -2.209 13.021 1.00 0.00 C ATOM 927 CG GLU A 63 14.277 -0.879 13.607 1.00 0.00 C ATOM 928 CD GLU A 63 13.918 -0.739 15.073 1.00 0.00 C ATOM 929 OE1 GLU A 63 12.876 -1.291 15.484 1.00 0.00 O ATOM 930 OE2 GLU A 63 14.679 -0.078 15.810 1.00 0.00 O ATOM 0 H GLU A 63 13.184 -4.090 11.424 1.00 0.00 H new ATOM 0 HA GLU A 63 14.962 -1.773 11.243 1.00 0.00 H new ATOM 0 HB2 GLU A 63 12.787 -2.136 12.727 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.896 -2.975 13.794 1.00 0.00 H new ATOM 0 HG2 GLU A 63 15.356 -0.776 13.490 1.00 0.00 H new ATOM 0 HG3 GLU A 63 13.816 -0.067 13.045 1.00 0.00 H new ATOM 937 N GLY A 64 16.430 -4.270 11.437 1.00 0.00 N ATOM 938 CA GLY A 64 17.624 -5.018 11.783 1.00 0.00 C ATOM 939 C GLY A 64 18.583 -5.152 10.616 1.00 0.00 C ATOM 940 O GLY A 64 19.799 -5.107 10.796 1.00 0.00 O ATOM 0 H GLY A 64 16.039 -4.487 10.520 1.00 0.00 H new ATOM 0 HA2 GLY A 64 18.131 -4.524 12.611 1.00 0.00 H new ATOM 0 HA3 GLY A 64 17.339 -6.011 12.131 1.00 0.00 H new ATOM 944 N MET A 65 18.034 -5.317 9.417 1.00 0.00 N ATOM 945 CA MET A 65 18.850 -5.458 8.217 1.00 0.00 C ATOM 946 C MET A 65 18.736 -4.219 7.334 1.00 0.00 C ATOM 947 O MET A 65 19.682 -3.439 7.217 1.00 0.00 O ATOM 948 CB MET A 65 18.427 -6.699 7.429 1.00 0.00 C ATOM 949 CG MET A 65 18.820 -6.652 5.962 1.00 0.00 C ATOM 950 SD MET A 65 18.519 -8.213 5.111 1.00 0.00 S ATOM 951 CE MET A 65 17.465 -7.669 3.769 1.00 0.00 C ATOM 0 H MET A 65 17.028 -5.356 9.251 1.00 0.00 H new ATOM 0 HA MET A 65 19.889 -5.569 8.526 1.00 0.00 H new ATOM 0 HB2 MET A 65 18.874 -7.581 7.888 1.00 0.00 H new ATOM 0 HB3 MET A 65 17.346 -6.815 7.503 1.00 0.00 H new ATOM 0 HG2 MET A 65 18.261 -5.859 5.466 1.00 0.00 H new ATOM 0 HG3 MET A 65 19.877 -6.397 5.881 1.00 0.00 H new ATOM 0 HE1 MET A 65 17.193 -8.524 3.151 1.00 0.00 H new ATOM 0 HE2 MET A 65 16.562 -7.214 4.177 1.00 0.00 H new ATOM 0 HE3 MET A 65 17.998 -6.937 3.162 1.00 0.00 H new ATOM 961 N CYS A 66 17.574 -4.043 6.714 1.00 0.00 N ATOM 962 CA CYS A 66 17.337 -2.900 5.842 1.00 0.00 C ATOM 963 C CYS A 66 18.320 -2.893 4.675 1.00 0.00 C ATOM 964 O CYS A 66 19.510 -3.167 4.832 1.00 0.00 O ATOM 965 CB CYS A 66 17.457 -1.595 6.632 1.00 0.00 C ATOM 966 SG CYS A 66 17.448 -0.096 5.597 1.00 0.00 S ATOM 0 H CYS A 66 16.781 -4.679 6.800 1.00 0.00 H new ATOM 0 HA CYS A 66 16.326 -2.983 5.443 1.00 0.00 H new ATOM 0 HB2 CYS A 66 16.634 -1.537 7.344 1.00 0.00 H new ATOM 0 HB3 CYS A 66 18.379 -1.617 7.212 1.00 0.00 H new ATOM 0 HG CYS A 66 16.424 0.641 5.910 1.00 0.00 H new ATOM 971 N PRO A 67 17.813 -2.572 3.475 1.00 0.00 N ATOM 972 CA PRO A 67 18.629 -2.521 2.259 1.00 0.00 C ATOM 973 C PRO A 67 19.608 -1.352 2.266 1.00 0.00 C ATOM 974 O PRO A 67 20.723 -1.463 1.758 1.00 0.00 O ATOM 975 CB PRO A 67 17.594 -2.344 1.145 1.00 0.00 C ATOM 976 CG PRO A 67 16.428 -1.699 1.810 1.00 0.00 C ATOM 977 CD PRO A 67 16.403 -2.234 3.215 1.00 0.00 C ATOM 0 HA PRO A 67 19.249 -3.410 2.147 1.00 0.00 H new ATOM 0 HB2 PRO A 67 17.983 -1.723 0.338 1.00 0.00 H new ATOM 0 HB3 PRO A 67 17.318 -3.302 0.705 1.00 0.00 H new ATOM 0 HG2 PRO A 67 16.529 -0.614 1.808 1.00 0.00 H new ATOM 0 HG3 PRO A 67 15.501 -1.934 1.287 1.00 0.00 H new ATOM 0 HD2 PRO A 67 16.031 -1.492 3.921 1.00 0.00 H new ATOM 0 HD3 PRO A 67 15.757 -3.108 3.301 1.00 0.00 H new ATOM 985 N GLN A 68 19.183 -0.234 2.846 1.00 0.00 N ATOM 986 CA GLN A 68 20.024 0.955 2.918 1.00 0.00 C ATOM 987 C GLN A 68 20.202 1.408 4.364 1.00 0.00 C ATOM 988 O GLN A 68 19.492 2.295 4.837 1.00 0.00 O ATOM 989 CB GLN A 68 19.416 2.087 2.088 1.00 0.00 C ATOM 990 CG GLN A 68 19.887 2.102 0.643 1.00 0.00 C ATOM 991 CD GLN A 68 19.300 0.967 -0.174 1.00 0.00 C ATOM 992 OE1 GLN A 68 19.916 -0.089 -0.323 1.00 0.00 O ATOM 993 NE2 GLN A 68 18.103 1.179 -0.708 1.00 0.00 N ATOM 0 H GLN A 68 18.263 -0.127 3.272 1.00 0.00 H new ATOM 0 HA GLN A 68 21.003 0.702 2.512 1.00 0.00 H new ATOM 0 HB2 GLN A 68 18.330 1.997 2.107 1.00 0.00 H new ATOM 0 HB3 GLN A 68 19.665 3.041 2.553 1.00 0.00 H new ATOM 0 HG2 GLN A 68 19.614 3.053 0.186 1.00 0.00 H new ATOM 0 HG3 GLN A 68 20.975 2.037 0.619 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.628 2.069 -0.559 1.00 0.00 H new ATOM 0 HE22 GLN A 68 17.658 0.451 -1.267 1.00 0.00 H new ATOM 1002 N GLU A 69 21.154 0.793 5.059 1.00 0.00 N ATOM 1003 CA GLU A 69 21.423 1.134 6.451 1.00 0.00 C ATOM 1004 C GLU A 69 22.270 2.400 6.547 1.00 0.00 C ATOM 1005 O GLU A 69 21.965 3.306 7.322 1.00 0.00 O ATOM 1006 CB GLU A 69 22.135 -0.024 7.153 1.00 0.00 C ATOM 1007 CG GLU A 69 22.883 0.393 8.409 1.00 0.00 C ATOM 1008 CD GLU A 69 24.219 1.042 8.103 1.00 0.00 C ATOM 1009 OE1 GLU A 69 24.958 0.506 7.252 1.00 0.00 O ATOM 1010 OE2 GLU A 69 24.526 2.086 8.716 1.00 0.00 O ATOM 0 H GLU A 69 21.751 0.057 4.681 1.00 0.00 H new ATOM 0 HA GLU A 69 20.469 1.318 6.945 1.00 0.00 H new ATOM 0 HB2 GLU A 69 21.401 -0.786 7.414 1.00 0.00 H new ATOM 0 HB3 GLU A 69 22.838 -0.483 6.457 1.00 0.00 H new ATOM 0 HG2 GLU A 69 22.268 1.088 8.980 1.00 0.00 H new ATOM 0 HG3 GLU A 69 23.044 -0.482 9.039 1.00 0.00 H new