USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=14 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 70:sc= -0.506 USER MOD Set 1.2: A 50 CYS SG : rot -54:sc= -0.138 USER MOD Set 1.3: A 62 HIS : no HD1:sc= -1.2 X(o=-5.4,f=-5.4) USER MOD Set 1.4: A 66 CYS SG : rot 107:sc= -3.58 USER MOD Set 2.1: A 19 CYS SG : rot 52:sc= -6! USER MOD Set 2.2: A 21 ASN : amide:sc= -8.77! C(o=-23!,f=-24!) USER MOD Set 2.3: A 23 CYS SG : rot 7:sc= -1.37 USER MOD Set 2.4: A 35 HIS : no HD1:sc= -4.4! C(o=-23!,f=-24!) USER MOD Set 2.5: A 40 CYS SG : rot 99:sc= -2.3! USER MOD Single : A 25 MET CE :methyl -116:sc= -0.119 (180deg=-0.81) USER MOD Single : A 26 LYS NZ :NH3+ 149:sc= -0.625 (180deg=-1.99!) USER MOD Single : A 28 SER OG : rot 78:sc= 1.2 USER MOD Single : A 37 GLN : amide:sc= -0.629 K(o=-0.63,f=-4.2!) USER MOD Single : A 38 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-0.39) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -149:sc= -0.145 (180deg=-1.29!) USER MOD Single : A 52 CYS SG : rot -4:sc= 0.00789 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 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -1.18 K(o=-1.2,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 202 N ILE A 17 -16.223 1.595 9.648 1.00 0.00 N ATOM 203 CA ILE A 17 -15.775 2.938 9.996 1.00 0.00 C ATOM 204 C ILE A 17 -14.557 3.342 9.172 1.00 0.00 C ATOM 205 O ILE A 17 -13.736 2.512 8.784 1.00 0.00 O ATOM 206 CB ILE A 17 -15.426 3.044 11.493 1.00 0.00 C ATOM 207 CG1 ILE A 17 -14.532 1.877 11.915 1.00 0.00 C ATOM 208 CG2 ILE A 17 -16.695 3.077 12.331 1.00 0.00 C ATOM 209 CD1 ILE A 17 -13.566 2.226 13.025 1.00 0.00 C ATOM 0 HA ILE A 17 -16.601 3.614 9.774 1.00 0.00 H new ATOM 0 HB ILE A 17 -14.880 3.973 11.659 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -15.160 1.047 12.239 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.968 1.531 11.049 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.432 3.152 13.386 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -17.298 3.939 12.045 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -17.266 2.164 12.163 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -12.965 1.351 13.272 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -12.913 3.035 12.698 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.124 2.544 13.906 1.00 0.00 H new ATOM 221 N PRO A 18 -14.435 4.650 8.899 1.00 0.00 N ATOM 222 CA PRO A 18 -13.320 5.195 8.121 1.00 0.00 C ATOM 223 C PRO A 18 -11.998 5.130 8.878 1.00 0.00 C ATOM 224 O PRO A 18 -11.973 5.169 10.108 1.00 0.00 O ATOM 225 CB PRO A 18 -13.730 6.651 7.885 1.00 0.00 C ATOM 226 CG PRO A 18 -14.649 6.973 9.013 1.00 0.00 C ATOM 227 CD PRO A 18 -15.377 5.696 9.330 1.00 0.00 C ATOM 0 HA PRO A 18 -13.150 4.632 7.204 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.862 7.311 7.880 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.227 6.771 6.922 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.093 7.331 9.880 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.348 7.762 8.734 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -15.606 5.617 10.393 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -16.324 5.630 8.794 1.00 0.00 H new ATOM 235 N CYS A 19 -10.900 5.031 8.135 1.00 0.00 N ATOM 236 CA CYS A 19 -9.574 4.961 8.736 1.00 0.00 C ATOM 237 C CYS A 19 -9.089 6.347 9.149 1.00 0.00 C ATOM 238 O CYS A 19 -9.193 7.318 8.398 1.00 0.00 O ATOM 239 CB CYS A 19 -8.580 4.332 7.757 1.00 0.00 C ATOM 240 SG CYS A 19 -7.101 3.624 8.550 1.00 0.00 S ATOM 0 H CYS A 19 -10.903 4.997 7.116 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.640 4.338 9.628 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.087 3.549 7.194 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.266 5.089 7.038 1.00 0.00 H new ATOM 0 HG CYS A 19 -7.464 2.816 9.502 1.00 0.00 H new ATOM 245 N PRO A 20 -8.547 6.444 10.372 1.00 0.00 N ATOM 246 CA PRO A 20 -8.035 7.707 10.913 1.00 0.00 C ATOM 247 C PRO A 20 -6.764 8.168 10.206 1.00 0.00 C ATOM 248 O PRO A 20 -6.420 9.348 10.235 1.00 0.00 O ATOM 249 CB PRO A 20 -7.740 7.372 12.377 1.00 0.00 C ATOM 250 CG PRO A 20 -7.501 5.902 12.389 1.00 0.00 C ATOM 251 CD PRO A 20 -8.391 5.329 11.321 1.00 0.00 C ATOM 0 HA PRO A 20 -8.745 8.524 10.783 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.869 7.918 12.740 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.577 7.642 13.021 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.454 5.675 12.188 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.738 5.476 13.364 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.939 4.458 10.847 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.351 5.009 11.727 1.00 0.00 H new ATOM 259 N ASN A 21 -6.072 7.228 9.571 1.00 0.00 N ATOM 260 CA ASN A 21 -4.839 7.538 8.856 1.00 0.00 C ATOM 261 C ASN A 21 -5.120 8.426 7.647 1.00 0.00 C ATOM 262 O ASN A 21 -4.199 8.962 7.031 1.00 0.00 O ATOM 263 CB ASN A 21 -4.147 6.250 8.407 1.00 0.00 C ATOM 264 CG ASN A 21 -3.643 5.426 9.576 1.00 0.00 C ATOM 265 OD1 ASN A 21 -4.198 5.482 10.674 1.00 0.00 O ATOM 266 ND2 ASN A 21 -2.585 4.657 9.346 1.00 0.00 N ATOM 0 H ASN A 21 -6.344 6.245 9.537 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.180 8.078 9.536 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.844 5.653 7.819 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.310 6.499 7.754 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.200 4.081 10.095 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.157 4.642 8.420 1.00 0.00 H new ATOM 273 N ARG A 22 -6.398 8.576 7.314 1.00 0.00 N ATOM 274 CA ARG A 22 -6.800 9.397 6.179 1.00 0.00 C ATOM 275 C ARG A 22 -6.720 8.604 4.878 1.00 0.00 C ATOM 276 O ARG A 22 -6.621 9.178 3.793 1.00 0.00 O ATOM 277 CB ARG A 22 -5.917 10.642 6.085 1.00 0.00 C ATOM 278 CG ARG A 22 -4.808 10.526 5.051 1.00 0.00 C ATOM 279 CD ARG A 22 -3.565 11.291 5.479 1.00 0.00 C ATOM 280 NE ARG A 22 -2.844 11.845 4.336 1.00 0.00 N ATOM 281 CZ ARG A 22 -3.332 12.798 3.551 1.00 0.00 C ATOM 282 NH1 ARG A 22 -4.536 13.302 3.784 1.00 0.00 N ATOM 283 NH2 ARG A 22 -2.614 13.251 2.531 1.00 0.00 N ATOM 0 H ARG A 22 -7.172 8.140 7.814 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.834 9.704 6.334 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.541 11.502 5.841 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.473 10.837 7.061 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.557 9.476 4.902 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.160 10.909 4.093 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.850 12.098 6.154 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.905 10.627 6.037 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.914 11.480 4.130 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.090 12.958 4.568 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.908 14.034 3.179 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.687 12.867 2.350 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.990 13.983 1.928 1.00 0.00 H new ATOM 297 N CYS A 23 -6.764 7.281 4.994 1.00 0.00 N ATOM 298 CA CYS A 23 -6.695 6.408 3.829 1.00 0.00 C ATOM 299 C CYS A 23 -8.093 6.015 3.361 1.00 0.00 C ATOM 300 O CYS A 23 -8.988 5.740 4.160 1.00 0.00 O ATOM 301 CB CYS A 23 -5.882 5.153 4.153 1.00 0.00 C ATOM 302 SG CYS A 23 -6.854 3.814 4.916 1.00 0.00 S ATOM 0 H CYS A 23 -6.847 6.790 5.884 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.202 6.954 3.025 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.428 4.780 3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.067 5.424 4.824 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.114 4.132 4.904 1.00 0.00 H new ATOM 307 N PRO A 24 -8.286 5.986 2.034 1.00 0.00 N ATOM 308 CA PRO A 24 -9.572 5.627 1.429 1.00 0.00 C ATOM 309 C PRO A 24 -9.905 4.150 1.607 1.00 0.00 C ATOM 310 O PRO A 24 -9.996 3.403 0.634 1.00 0.00 O ATOM 311 CB PRO A 24 -9.371 5.955 -0.053 1.00 0.00 C ATOM 312 CG PRO A 24 -7.900 5.856 -0.266 1.00 0.00 C ATOM 313 CD PRO A 24 -7.264 6.302 1.022 1.00 0.00 C ATOM 0 HA PRO A 24 -10.402 6.163 1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.911 5.255 -0.690 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.739 6.953 -0.291 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.609 4.835 -0.512 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.583 6.486 -1.097 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.331 5.772 1.214 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.029 7.366 1.007 1.00 0.00 H new ATOM 321 N MET A 25 -10.086 3.736 2.857 1.00 0.00 N ATOM 322 CA MET A 25 -10.410 2.347 3.162 1.00 0.00 C ATOM 323 C MET A 25 -11.194 2.246 4.467 1.00 0.00 C ATOM 324 O MET A 25 -10.824 2.848 5.474 1.00 0.00 O ATOM 325 CB MET A 25 -9.132 1.511 3.256 1.00 0.00 C ATOM 326 CG MET A 25 -8.747 0.840 1.947 1.00 0.00 C ATOM 327 SD MET A 25 -7.988 -0.777 2.193 1.00 0.00 S ATOM 328 CE MET A 25 -9.376 -1.707 2.840 1.00 0.00 C ATOM 0 H MET A 25 -10.014 4.342 3.674 1.00 0.00 H new ATOM 0 HA MET A 25 -11.031 1.959 2.354 1.00 0.00 H new ATOM 0 HB2 MET A 25 -8.312 2.151 3.582 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.263 0.747 4.022 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.635 0.729 1.325 1.00 0.00 H new ATOM 0 HG3 MET A 25 -8.055 1.483 1.403 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.160 -2.020 3.862 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.268 -1.081 2.833 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.545 -2.587 2.219 1.00 0.00 H new ATOM 338 N LYS A 26 -12.280 1.481 4.441 1.00 0.00 N ATOM 339 CA LYS A 26 -13.117 1.299 5.621 1.00 0.00 C ATOM 340 C LYS A 26 -13.128 -0.161 6.061 1.00 0.00 C ATOM 341 O LYS A 26 -13.612 -1.034 5.339 1.00 0.00 O ATOM 342 CB LYS A 26 -14.546 1.768 5.335 1.00 0.00 C ATOM 343 CG LYS A 26 -14.761 3.251 5.584 1.00 0.00 C ATOM 344 CD LYS A 26 -16.050 3.742 4.947 1.00 0.00 C ATOM 345 CE LYS A 26 -16.280 5.220 5.223 1.00 0.00 C ATOM 346 NZ LYS A 26 -17.093 5.435 6.452 1.00 0.00 N ATOM 0 H LYS A 26 -12.601 0.977 3.615 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.699 1.900 6.429 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.792 1.543 4.297 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -15.237 1.200 5.957 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -14.789 3.440 6.657 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.918 3.814 5.183 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -16.013 3.573 3.871 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -16.890 3.164 5.331 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -15.319 5.723 5.331 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -16.784 5.675 4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -16.813 6.330 6.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -18.101 5.475 6.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -16.933 4.650 7.115 1.00 0.00 H new ATOM 360 N LEU A 27 -12.595 -0.420 7.250 1.00 0.00 N ATOM 361 CA LEU A 27 -12.545 -1.776 7.787 1.00 0.00 C ATOM 362 C LEU A 27 -13.708 -2.026 8.741 1.00 0.00 C ATOM 363 O LEU A 27 -14.627 -2.785 8.430 1.00 0.00 O ATOM 364 CB LEU A 27 -11.217 -2.010 8.510 1.00 0.00 C ATOM 365 CG LEU A 27 -10.017 -1.223 7.983 1.00 0.00 C ATOM 366 CD1 LEU A 27 -10.073 -1.118 6.467 1.00 0.00 C ATOM 367 CD2 LEU A 27 -9.968 0.161 8.613 1.00 0.00 C ATOM 0 H LEU A 27 -12.191 0.291 7.861 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.626 -2.474 6.954 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.352 -1.765 9.564 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.980 -3.073 8.458 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.107 -1.757 8.257 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.211 -0.555 6.109 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.059 -2.117 6.032 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.989 -0.606 6.171 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.107 0.707 8.226 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.881 0.704 8.370 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.880 0.065 9.695 1.00 0.00 H new ATOM 379 N SER A 28 -13.663 -1.383 9.903 1.00 0.00 N ATOM 380 CA SER A 28 -14.713 -1.537 10.903 1.00 0.00 C ATOM 381 C SER A 28 -14.219 -1.104 12.280 1.00 0.00 C ATOM 382 O SER A 28 -13.098 -0.616 12.425 1.00 0.00 O ATOM 383 CB SER A 28 -15.189 -2.990 10.954 1.00 0.00 C ATOM 384 OG SER A 28 -16.362 -3.170 10.179 1.00 0.00 O ATOM 0 H SER A 28 -12.911 -0.750 10.175 1.00 0.00 H new ATOM 0 HA SER A 28 -15.549 -0.898 10.618 1.00 0.00 H new ATOM 0 HB2 SER A 28 -14.401 -3.647 10.585 1.00 0.00 H new ATOM 0 HB3 SER A 28 -15.385 -3.276 11.987 1.00 0.00 H new ATOM 0 HG SER A 28 -16.123 -3.217 9.230 1.00 0.00 H new ATOM 390 N ARG A 29 -15.064 -1.286 13.290 1.00 0.00 N ATOM 391 CA ARG A 29 -14.715 -0.914 14.655 1.00 0.00 C ATOM 392 C ARG A 29 -14.008 -2.063 15.368 1.00 0.00 C ATOM 393 O ARG A 29 -13.958 -2.107 16.597 1.00 0.00 O ATOM 394 CB ARG A 29 -15.970 -0.512 15.433 1.00 0.00 C ATOM 395 CG ARG A 29 -16.455 0.894 15.123 1.00 0.00 C ATOM 396 CD ARG A 29 -15.935 1.900 16.138 1.00 0.00 C ATOM 397 NE ARG A 29 -16.473 1.656 17.474 1.00 0.00 N ATOM 398 CZ ARG A 29 -17.717 1.956 17.832 1.00 0.00 C ATOM 399 NH1 ARG A 29 -18.547 2.507 16.957 1.00 0.00 N ATOM 400 NH2 ARG A 29 -18.132 1.703 19.066 1.00 0.00 N ATOM 0 H ARG A 29 -15.995 -1.689 13.188 1.00 0.00 H new ATOM 0 HA ARG A 29 -14.035 -0.063 14.611 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -16.768 -1.220 15.209 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -15.765 -0.589 16.501 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -16.127 1.181 14.124 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.545 0.911 15.118 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.847 1.852 16.171 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.200 2.908 15.819 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.860 1.232 18.170 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -18.231 2.701 16.007 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -19.501 2.736 17.234 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.496 1.278 19.741 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -19.087 1.934 19.340 1.00 0.00 H new ATOM 414 N ARG A 30 -13.462 -2.990 14.588 1.00 0.00 N ATOM 415 CA ARG A 30 -12.759 -4.139 15.145 1.00 0.00 C ATOM 416 C ARG A 30 -11.435 -4.370 14.421 1.00 0.00 C ATOM 417 O ARG A 30 -10.419 -4.673 15.046 1.00 0.00 O ATOM 418 CB ARG A 30 -13.630 -5.393 15.048 1.00 0.00 C ATOM 419 CG ARG A 30 -14.940 -5.285 15.812 1.00 0.00 C ATOM 420 CD ARG A 30 -15.366 -6.630 16.379 1.00 0.00 C ATOM 421 NE ARG A 30 -15.952 -7.494 15.358 1.00 0.00 N ATOM 422 CZ ARG A 30 -17.100 -7.231 14.743 1.00 0.00 C ATOM 423 NH1 ARG A 30 -17.782 -6.135 15.045 1.00 0.00 N ATOM 424 NH2 ARG A 30 -17.569 -8.066 13.824 1.00 0.00 N ATOM 0 H ARG A 30 -13.493 -2.968 13.569 1.00 0.00 H new ATOM 0 HA ARG A 30 -12.549 -3.931 16.194 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -13.847 -5.595 13.999 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.067 -6.246 15.427 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.831 -4.565 16.623 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.718 -4.905 15.150 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -14.503 -7.126 16.822 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.089 -6.473 17.180 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.453 -8.346 15.103 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -17.426 -5.491 15.751 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -18.663 -5.936 14.571 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.048 -8.911 13.589 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.450 -7.863 13.353 1.00 0.00 H new ATOM 438 N ASP A 31 -11.456 -4.224 13.101 1.00 0.00 N ATOM 439 CA ASP A 31 -10.258 -4.415 12.292 1.00 0.00 C ATOM 440 C ASP A 31 -9.472 -3.114 12.167 1.00 0.00 C ATOM 441 O ASP A 31 -8.501 -3.031 11.413 1.00 0.00 O ATOM 442 CB ASP A 31 -10.632 -4.934 10.902 1.00 0.00 C ATOM 443 CG ASP A 31 -11.083 -6.382 10.927 1.00 0.00 C ATOM 444 OD1 ASP A 31 -10.580 -7.144 11.779 1.00 0.00 O ATOM 445 OD2 ASP A 31 -11.936 -6.752 10.094 1.00 0.00 O ATOM 0 H ASP A 31 -12.289 -3.974 12.568 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.628 -5.152 12.790 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.429 -4.315 10.488 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.774 -4.835 10.237 1.00 0.00 H new ATOM 450 N LEU A 32 -9.898 -2.098 12.911 1.00 0.00 N ATOM 451 CA LEU A 32 -9.235 -0.799 12.883 1.00 0.00 C ATOM 452 C LEU A 32 -7.813 -0.902 13.423 1.00 0.00 C ATOM 453 O LEU A 32 -6.853 -0.442 12.805 1.00 0.00 O ATOM 454 CB LEU A 32 -10.031 0.219 13.702 1.00 0.00 C ATOM 455 CG LEU A 32 -9.958 1.669 13.223 1.00 0.00 C ATOM 456 CD1 LEU A 32 -8.528 2.182 13.292 1.00 0.00 C ATOM 457 CD2 LEU A 32 -10.504 1.792 11.808 1.00 0.00 C ATOM 0 H LEU A 32 -10.699 -2.149 13.540 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.187 -0.465 11.847 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.077 -0.088 13.709 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.680 0.180 14.733 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.574 2.281 13.882 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.495 3.216 12.947 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.173 2.131 14.321 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.890 1.567 12.657 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -10.444 2.831 11.484 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.916 1.168 11.135 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.544 1.466 11.790 1.00 0.00 H new ATOM 469 N PRO A 33 -7.671 -1.523 14.604 1.00 0.00 N ATOM 470 CA PRO A 33 -6.369 -1.704 15.252 1.00 0.00 C ATOM 471 C PRO A 33 -5.486 -2.702 14.511 1.00 0.00 C ATOM 472 O PRO A 33 -4.260 -2.641 14.594 1.00 0.00 O ATOM 473 CB PRO A 33 -6.734 -2.240 16.639 1.00 0.00 C ATOM 474 CG PRO A 33 -8.060 -2.893 16.455 1.00 0.00 C ATOM 475 CD PRO A 33 -8.771 -2.096 15.397 1.00 0.00 C ATOM 0 HA PRO A 33 -5.794 -0.778 15.275 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.989 -2.950 16.998 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.787 -1.436 17.373 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.944 -3.932 16.148 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.626 -2.897 17.387 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.420 -2.725 14.788 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.399 -1.319 15.833 1.00 0.00 H new ATOM 483 N ALA A 34 -6.118 -3.619 13.786 1.00 0.00 N ATOM 484 CA ALA A 34 -5.389 -4.629 13.028 1.00 0.00 C ATOM 485 C ALA A 34 -5.051 -4.127 11.628 1.00 0.00 C ATOM 486 O ALA A 34 -4.131 -4.630 10.982 1.00 0.00 O ATOM 487 CB ALA A 34 -6.198 -5.915 12.949 1.00 0.00 C ATOM 0 H ALA A 34 -7.133 -3.683 13.707 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.453 -4.833 13.548 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.642 -6.660 12.380 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.384 -6.291 13.955 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.149 -5.717 12.455 1.00 0.00 H new ATOM 493 N HIS A 35 -5.802 -3.132 11.164 1.00 0.00 N ATOM 494 CA HIS A 35 -5.581 -2.562 9.840 1.00 0.00 C ATOM 495 C HIS A 35 -4.485 -1.502 9.880 1.00 0.00 C ATOM 496 O HIS A 35 -3.716 -1.353 8.930 1.00 0.00 O ATOM 497 CB HIS A 35 -6.877 -1.954 9.301 1.00 0.00 C ATOM 498 CG HIS A 35 -6.666 -1.015 8.154 1.00 0.00 C ATOM 499 ND1 HIS A 35 -6.684 -1.421 6.836 1.00 0.00 N ATOM 500 CD2 HIS A 35 -6.432 0.318 8.132 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.469 -0.379 6.053 1.00 0.00 C ATOM 502 NE2 HIS A 35 -6.314 0.689 6.815 1.00 0.00 N ATOM 0 H HIS A 35 -6.568 -2.705 11.685 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.261 -3.364 9.175 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.542 -2.758 8.984 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.382 -1.422 10.107 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.353 0.969 8.990 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.427 -0.397 4.974 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.136 1.636 6.480 1.00 0.00 H new ATOM 510 N LEU A 36 -4.421 -0.767 10.985 1.00 0.00 N ATOM 511 CA LEU A 36 -3.419 0.281 11.149 1.00 0.00 C ATOM 512 C LEU A 36 -2.076 -0.310 11.567 1.00 0.00 C ATOM 513 O LEU A 36 -1.131 0.421 11.861 1.00 0.00 O ATOM 514 CB LEU A 36 -3.886 1.302 12.189 1.00 0.00 C ATOM 515 CG LEU A 36 -5.162 2.072 11.847 1.00 0.00 C ATOM 516 CD1 LEU A 36 -5.616 2.906 13.035 1.00 0.00 C ATOM 517 CD2 LEU A 36 -4.942 2.954 10.627 1.00 0.00 C ATOM 0 H LEU A 36 -5.050 -0.877 11.780 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.292 0.781 10.189 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.041 0.783 13.135 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.083 2.022 12.349 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.946 1.352 11.613 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.525 3.447 12.773 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.814 2.252 13.884 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.834 3.618 13.300 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.861 3.494 10.398 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.143 3.667 10.833 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.664 2.334 9.775 1.00 0.00 H new ATOM 529 N GLN A 37 -2.001 -1.637 11.589 1.00 0.00 N ATOM 530 CA GLN A 37 -0.773 -2.325 11.969 1.00 0.00 C ATOM 531 C GLN A 37 0.049 -2.692 10.738 1.00 0.00 C ATOM 532 O GLN A 37 1.239 -2.384 10.659 1.00 0.00 O ATOM 533 CB GLN A 37 -1.098 -3.584 12.774 1.00 0.00 C ATOM 534 CG GLN A 37 0.090 -4.517 12.950 1.00 0.00 C ATOM 535 CD GLN A 37 1.225 -3.876 13.725 1.00 0.00 C ATOM 536 OE1 GLN A 37 1.132 -2.721 14.143 1.00 0.00 O ATOM 537 NE2 GLN A 37 2.304 -4.624 13.922 1.00 0.00 N ATOM 0 H GLN A 37 -2.775 -2.256 11.348 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.184 -1.648 12.588 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.468 -3.291 13.757 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.904 -4.125 12.278 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.235 -5.419 13.468 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.453 -4.826 11.970 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.338 -5.576 13.558 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.099 -4.247 14.438 1.00 0.00 H new ATOM 546 N HIS A 38 -0.592 -3.352 9.779 1.00 0.00 N ATOM 547 CA HIS A 38 0.080 -3.761 8.551 1.00 0.00 C ATOM 548 C HIS A 38 -0.919 -3.905 7.407 1.00 0.00 C ATOM 549 O HIS A 38 -0.732 -4.723 6.505 1.00 0.00 O ATOM 550 CB HIS A 38 0.822 -5.080 8.765 1.00 0.00 C ATOM 551 CG HIS A 38 -0.059 -6.190 9.252 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.090 -7.500 8.849 1.00 0.00 N ATOM 553 CD2 HIS A 38 -1.102 -6.179 10.114 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.825 -8.247 9.441 1.00 0.00 C ATOM 555 NE2 HIS A 38 -1.560 -7.470 10.215 1.00 0.00 N ATOM 0 H HIS A 38 -1.576 -3.615 9.829 1.00 0.00 H new ATOM 0 HA HIS A 38 0.800 -2.987 8.286 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.288 -5.382 7.827 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.626 -4.923 9.484 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.500 -5.316 10.627 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.950 -9.312 9.313 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -2.341 -7.778 10.794 1.00 0.00 H new ATOM 563 N ASP A 39 -1.981 -3.108 7.450 1.00 0.00 N ATOM 564 CA ASP A 39 -3.010 -3.147 6.418 1.00 0.00 C ATOM 565 C ASP A 39 -3.240 -1.759 5.828 1.00 0.00 C ATOM 566 O ASP A 39 -3.659 -1.623 4.678 1.00 0.00 O ATOM 567 CB ASP A 39 -4.317 -3.694 6.991 1.00 0.00 C ATOM 568 CG ASP A 39 -5.068 -4.558 5.997 1.00 0.00 C ATOM 569 OD1 ASP A 39 -4.632 -4.634 4.829 1.00 0.00 O ATOM 570 OD2 ASP A 39 -6.093 -5.158 6.386 1.00 0.00 O ATOM 0 H ASP A 39 -2.152 -2.426 8.189 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.667 -3.808 5.622 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.102 -4.278 7.886 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.952 -2.863 7.298 1.00 0.00 H new ATOM 575 N CYS A 40 -2.965 -0.730 6.623 1.00 0.00 N ATOM 576 CA CYS A 40 -3.144 0.648 6.181 1.00 0.00 C ATOM 577 C CYS A 40 -2.122 1.011 5.107 1.00 0.00 C ATOM 578 O CYS A 40 -0.912 0.893 5.301 1.00 0.00 O ATOM 579 CB CYS A 40 -3.017 1.606 7.367 1.00 0.00 C ATOM 580 SG CYS A 40 -3.733 3.254 7.071 1.00 0.00 S ATOM 0 H CYS A 40 -2.617 -0.825 7.577 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.142 0.740 5.754 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.504 1.160 8.234 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.962 1.719 7.617 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.922 3.311 7.594 1.00 0.00 H new ATOM 585 N PRO A 41 -2.620 1.465 3.947 1.00 0.00 N ATOM 586 CA PRO A 41 -1.768 1.856 2.820 1.00 0.00 C ATOM 587 C PRO A 41 -0.989 3.136 3.099 1.00 0.00 C ATOM 588 O PRO A 41 0.172 3.266 2.710 1.00 0.00 O ATOM 589 CB PRO A 41 -2.767 2.075 1.681 1.00 0.00 C ATOM 590 CG PRO A 41 -4.050 2.410 2.360 1.00 0.00 C ATOM 591 CD PRO A 41 -4.052 1.631 3.647 1.00 0.00 C ATOM 0 HA PRO A 41 -1.009 1.104 2.602 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.445 2.882 1.022 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.867 1.181 1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.122 3.481 2.552 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.903 2.139 1.738 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.569 2.169 4.441 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.553 0.670 3.534 1.00 0.00 H new ATOM 599 N LYS A 42 -1.634 4.081 3.775 1.00 0.00 N ATOM 600 CA LYS A 42 -1.001 5.351 4.109 1.00 0.00 C ATOM 601 C LYS A 42 -0.370 5.297 5.496 1.00 0.00 C ATOM 602 O LYS A 42 -0.153 6.330 6.130 1.00 0.00 O ATOM 603 CB LYS A 42 -2.026 6.486 4.047 1.00 0.00 C ATOM 604 CG LYS A 42 -2.894 6.455 2.802 1.00 0.00 C ATOM 605 CD LYS A 42 -2.356 7.380 1.723 1.00 0.00 C ATOM 606 CE LYS A 42 -3.170 7.275 0.442 1.00 0.00 C ATOM 607 NZ LYS A 42 -2.792 6.078 -0.359 1.00 0.00 N ATOM 0 H LYS A 42 -2.596 3.991 4.102 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.214 5.539 3.379 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.666 6.434 4.927 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.501 7.441 4.090 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.944 5.436 2.417 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.912 6.748 3.060 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.373 8.409 2.083 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.315 7.132 1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.231 7.227 0.689 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.023 8.174 -0.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.369 6.042 -1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.786 6.136 -0.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.957 5.218 0.203 1.00 0.00 H new ATOM 621 N ARG A 43 -0.077 4.087 5.961 1.00 0.00 N ATOM 622 CA ARG A 43 0.530 3.899 7.273 1.00 0.00 C ATOM 623 C ARG A 43 1.735 4.818 7.452 1.00 0.00 C ATOM 624 O ARG A 43 2.154 5.098 8.575 1.00 0.00 O ATOM 625 CB ARG A 43 0.956 2.441 7.458 1.00 0.00 C ATOM 626 CG ARG A 43 1.725 1.877 6.275 1.00 0.00 C ATOM 627 CD ARG A 43 1.605 0.362 6.204 1.00 0.00 C ATOM 628 NE ARG A 43 2.745 -0.307 6.824 1.00 0.00 N ATOM 629 CZ ARG A 43 2.857 -0.510 8.132 1.00 0.00 C ATOM 630 NH1 ARG A 43 1.901 -0.098 8.953 1.00 0.00 N ATOM 631 NH2 ARG A 43 3.925 -1.126 8.620 1.00 0.00 N ATOM 0 H ARG A 43 -0.250 3.222 5.449 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.214 4.152 8.028 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.573 2.362 8.353 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.069 1.831 7.628 1.00 0.00 H new ATOM 0 HG2 ARG A 43 1.348 2.317 5.352 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.775 2.157 6.356 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.687 0.048 6.700 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.526 0.053 5.162 1.00 0.00 H new ATOM 0 HE ARG A 43 3.497 -0.637 6.219 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.078 0.376 8.581 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.989 -0.255 9.957 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.662 -1.445 7.991 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.010 -1.281 9.625 1.00 0.00 H new ATOM 645 N ARG A 44 2.288 5.283 6.336 1.00 0.00 N ATOM 646 CA ARG A 44 3.446 6.169 6.369 1.00 0.00 C ATOM 647 C ARG A 44 4.721 5.386 6.666 1.00 0.00 C ATOM 648 O ARG A 44 5.475 5.729 7.578 1.00 0.00 O ATOM 649 CB ARG A 44 3.249 7.262 7.422 1.00 0.00 C ATOM 650 CG ARG A 44 1.845 7.844 7.440 1.00 0.00 C ATOM 651 CD ARG A 44 1.444 8.374 6.072 1.00 0.00 C ATOM 652 NE ARG A 44 2.319 9.456 5.627 1.00 0.00 N ATOM 653 CZ ARG A 44 2.227 10.705 6.070 1.00 0.00 C ATOM 654 NH1 ARG A 44 1.304 11.028 6.966 1.00 0.00 N ATOM 655 NH2 ARG A 44 3.059 11.634 5.617 1.00 0.00 N ATOM 0 H ARG A 44 1.953 5.061 5.398 1.00 0.00 H new ATOM 0 HA ARG A 44 3.545 6.633 5.388 1.00 0.00 H new ATOM 0 HB2 ARG A 44 3.476 6.852 8.406 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.964 8.064 7.239 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.137 7.078 7.757 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.793 8.649 8.173 1.00 0.00 H new ATOM 0 HD2 ARG A 44 1.473 7.562 5.346 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.415 8.732 6.109 1.00 0.00 H new ATOM 0 HE ARG A 44 3.040 9.241 4.938 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.663 10.317 7.317 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.236 11.988 7.304 1.00 0.00 H new ATOM 0 HH21 ARG A 44 3.770 11.389 4.928 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.987 12.593 5.958 1.00 0.00 H new ATOM 669 N LEU A 45 4.956 4.332 5.892 1.00 0.00 N ATOM 670 CA LEU A 45 6.140 3.499 6.072 1.00 0.00 C ATOM 671 C LEU A 45 6.684 3.028 4.727 1.00 0.00 C ATOM 672 O LEU A 45 6.127 2.125 4.102 1.00 0.00 O ATOM 673 CB LEU A 45 5.810 2.293 6.953 1.00 0.00 C ATOM 674 CG LEU A 45 5.978 2.496 8.459 1.00 0.00 C ATOM 675 CD1 LEU A 45 5.405 1.313 9.224 1.00 0.00 C ATOM 676 CD2 LEU A 45 7.444 2.701 8.810 1.00 0.00 C ATOM 0 H LEU A 45 4.342 4.034 5.134 1.00 0.00 H new ATOM 0 HA LEU A 45 6.906 4.100 6.562 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.779 1.998 6.759 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.443 1.460 6.646 1.00 0.00 H new ATOM 0 HG LEU A 45 5.428 3.391 8.749 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.534 1.475 10.294 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.344 1.213 8.997 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.927 0.402 8.930 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.544 2.844 9.886 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.017 1.825 8.505 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.823 3.581 8.290 1.00 0.00 H new ATOM 688 N LYS A 46 7.776 3.644 4.287 1.00 0.00 N ATOM 689 CA LYS A 46 8.398 3.286 3.018 1.00 0.00 C ATOM 690 C LYS A 46 9.780 2.680 3.242 1.00 0.00 C ATOM 691 O LYS A 46 10.395 2.880 4.290 1.00 0.00 O ATOM 692 CB LYS A 46 8.509 4.517 2.116 1.00 0.00 C ATOM 693 CG LYS A 46 9.549 4.374 1.017 1.00 0.00 C ATOM 694 CD LYS A 46 9.712 5.665 0.233 1.00 0.00 C ATOM 695 CE LYS A 46 10.768 6.565 0.856 1.00 0.00 C ATOM 696 NZ LYS A 46 10.210 7.393 1.961 1.00 0.00 N ATOM 0 H LYS A 46 8.249 4.394 4.791 1.00 0.00 H new ATOM 0 HA LYS A 46 7.769 2.542 2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.538 4.713 1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.756 5.384 2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.506 4.090 1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.257 3.571 0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.989 5.435 -0.796 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.759 6.192 0.196 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.586 5.954 1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 46 11.187 7.217 0.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.720 8.298 2.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.201 7.573 1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.319 6.887 2.863 1.00 0.00 H new ATOM 710 N CYS A 47 10.264 1.939 2.250 1.00 0.00 N ATOM 711 CA CYS A 47 11.573 1.305 2.337 1.00 0.00 C ATOM 712 C CYS A 47 12.688 2.340 2.219 1.00 0.00 C ATOM 713 O CYS A 47 12.600 3.273 1.422 1.00 0.00 O ATOM 714 CB CYS A 47 11.725 0.248 1.242 1.00 0.00 C ATOM 715 SG CYS A 47 13.283 -0.694 1.327 1.00 0.00 S ATOM 0 H CYS A 47 9.768 1.763 1.376 1.00 0.00 H new ATOM 0 HA CYS A 47 11.651 0.823 3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.888 -0.448 1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.661 0.736 0.270 1.00 0.00 H new ATOM 0 HG CYS A 47 13.262 -1.474 2.366 1.00 0.00 H new ATOM 720 N GLU A 48 13.736 2.167 3.019 1.00 0.00 N ATOM 721 CA GLU A 48 14.868 3.086 3.004 1.00 0.00 C ATOM 722 C GLU A 48 15.865 2.705 1.914 1.00 0.00 C ATOM 723 O GLU A 48 17.028 3.108 1.952 1.00 0.00 O ATOM 724 CB GLU A 48 15.564 3.096 4.367 1.00 0.00 C ATOM 725 CG GLU A 48 16.486 1.908 4.587 1.00 0.00 C ATOM 726 CD GLU A 48 17.419 2.105 5.767 1.00 0.00 C ATOM 727 OE1 GLU A 48 16.964 2.635 6.801 1.00 0.00 O ATOM 728 OE2 GLU A 48 18.604 1.728 5.654 1.00 0.00 O ATOM 0 H GLU A 48 13.824 1.399 3.685 1.00 0.00 H new ATOM 0 HA GLU A 48 14.488 4.085 2.791 1.00 0.00 H new ATOM 0 HB2 GLU A 48 16.141 4.016 4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 48 14.808 3.109 5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 48 15.886 1.012 4.748 1.00 0.00 H new ATOM 0 HG3 GLU A 48 17.076 1.739 3.686 1.00 0.00 H new ATOM 735 N PHE A 49 15.401 1.924 0.943 1.00 0.00 N ATOM 736 CA PHE A 49 16.252 1.486 -0.157 1.00 0.00 C ATOM 737 C PHE A 49 15.593 1.776 -1.502 1.00 0.00 C ATOM 738 O PHE A 49 15.993 2.695 -2.217 1.00 0.00 O ATOM 739 CB PHE A 49 16.550 -0.010 -0.035 1.00 0.00 C ATOM 740 CG PHE A 49 17.625 -0.327 0.965 1.00 0.00 C ATOM 741 CD1 PHE A 49 18.960 -0.300 0.598 1.00 0.00 C ATOM 742 CD2 PHE A 49 17.299 -0.653 2.272 1.00 0.00 C ATOM 743 CE1 PHE A 49 19.951 -0.592 1.516 1.00 0.00 C ATOM 744 CE2 PHE A 49 18.286 -0.946 3.194 1.00 0.00 C ATOM 745 CZ PHE A 49 19.614 -0.914 2.816 1.00 0.00 C ATOM 0 H PHE A 49 14.441 1.582 0.896 1.00 0.00 H new ATOM 0 HA PHE A 49 17.188 2.042 -0.103 1.00 0.00 H new ATOM 0 HB2 PHE A 49 15.636 -0.533 0.248 1.00 0.00 H new ATOM 0 HB3 PHE A 49 16.848 -0.394 -1.011 1.00 0.00 H new ATOM 0 HD1 PHE A 49 19.230 -0.048 -0.417 1.00 0.00 H new ATOM 0 HD2 PHE A 49 16.262 -0.678 2.573 1.00 0.00 H new ATOM 0 HE1 PHE A 49 20.988 -0.568 1.217 1.00 0.00 H new ATOM 0 HE2 PHE A 49 18.019 -1.200 4.209 1.00 0.00 H new ATOM 0 HZ PHE A 49 20.387 -1.140 3.535 1.00 0.00 H new ATOM 755 N CYS A 50 14.580 0.986 -1.841 1.00 0.00 N ATOM 756 CA CYS A 50 13.865 1.155 -3.101 1.00 0.00 C ATOM 757 C CYS A 50 12.954 2.379 -3.048 1.00 0.00 C ATOM 758 O CYS A 50 12.743 3.052 -4.056 1.00 0.00 O ATOM 759 CB CYS A 50 13.041 -0.094 -3.416 1.00 0.00 C ATOM 760 SG CYS A 50 11.936 -0.616 -2.065 1.00 0.00 S ATOM 0 H CYS A 50 14.235 0.222 -1.260 1.00 0.00 H new ATOM 0 HA CYS A 50 14.601 1.304 -3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 50 12.443 0.094 -4.308 1.00 0.00 H new ATOM 0 HB3 CYS A 50 13.719 -0.913 -3.653 1.00 0.00 H new ATOM 0 HG CYS A 50 12.626 -0.768 -0.974 1.00 0.00 H new ATOM 765 N GLY A 51 12.418 2.660 -1.865 1.00 0.00 N ATOM 766 CA GLY A 51 11.536 3.802 -1.703 1.00 0.00 C ATOM 767 C GLY A 51 10.120 3.511 -2.158 1.00 0.00 C ATOM 768 O GLY A 51 9.578 4.215 -3.011 1.00 0.00 O ATOM 0 H GLY A 51 12.578 2.118 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 51 11.523 4.101 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 51 11.930 4.645 -2.270 1.00 0.00 H new ATOM 772 N CYS A 52 9.520 2.470 -1.591 1.00 0.00 N ATOM 773 CA CYS A 52 8.159 2.086 -1.946 1.00 0.00 C ATOM 774 C CYS A 52 7.377 1.653 -0.711 1.00 0.00 C ATOM 775 O CYS A 52 7.735 0.681 -0.046 1.00 0.00 O ATOM 776 CB CYS A 52 8.178 0.954 -2.975 1.00 0.00 C ATOM 777 SG CYS A 52 8.970 1.393 -4.540 1.00 0.00 S ATOM 0 H CYS A 52 9.955 1.877 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 52 7.665 2.955 -2.381 1.00 0.00 H new ATOM 0 HB2 CYS A 52 8.696 0.096 -2.546 1.00 0.00 H new ATOM 0 HB3 CYS A 52 7.153 0.641 -3.174 1.00 0.00 H new ATOM 0 HG CYS A 52 9.299 2.651 -4.522 1.00 0.00 H new ATOM 783 N ASP A 53 6.307 2.381 -0.409 1.00 0.00 N ATOM 784 CA ASP A 53 5.474 2.073 0.747 1.00 0.00 C ATOM 785 C ASP A 53 5.399 0.566 0.977 1.00 0.00 C ATOM 786 O ASP A 53 5.432 -0.219 0.030 1.00 0.00 O ATOM 787 CB ASP A 53 4.067 2.642 0.555 1.00 0.00 C ATOM 788 CG ASP A 53 3.359 2.042 -0.643 1.00 0.00 C ATOM 789 OD1 ASP A 53 4.038 1.410 -1.478 1.00 0.00 O ATOM 790 OD2 ASP A 53 2.125 2.206 -0.746 1.00 0.00 O ATOM 0 H ASP A 53 5.997 3.189 -0.949 1.00 0.00 H new ATOM 0 HA ASP A 53 5.928 2.535 1.624 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.477 2.456 1.453 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.129 3.723 0.433 1.00 0.00 H new ATOM 795 N PHE A 54 5.300 0.170 2.242 1.00 0.00 N ATOM 796 CA PHE A 54 5.222 -1.242 2.597 1.00 0.00 C ATOM 797 C PHE A 54 4.363 -1.444 3.842 1.00 0.00 C ATOM 798 O PHE A 54 3.999 -0.483 4.520 1.00 0.00 O ATOM 799 CB PHE A 54 6.624 -1.807 2.834 1.00 0.00 C ATOM 800 CG PHE A 54 7.319 -2.236 1.573 1.00 0.00 C ATOM 801 CD1 PHE A 54 6.808 -3.267 0.802 1.00 0.00 C ATOM 802 CD2 PHE A 54 8.482 -1.608 1.159 1.00 0.00 C ATOM 803 CE1 PHE A 54 7.445 -3.664 -0.359 1.00 0.00 C ATOM 804 CE2 PHE A 54 9.124 -2.000 0.000 1.00 0.00 C ATOM 805 CZ PHE A 54 8.604 -3.029 -0.761 1.00 0.00 C ATOM 0 H PHE A 54 5.272 0.807 3.038 1.00 0.00 H new ATOM 0 HA PHE A 54 4.758 -1.775 1.767 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.231 -1.053 3.335 1.00 0.00 H new ATOM 0 HB3 PHE A 54 6.554 -2.660 3.509 1.00 0.00 H new ATOM 0 HD1 PHE A 54 5.902 -3.766 1.111 1.00 0.00 H new ATOM 0 HD2 PHE A 54 8.892 -0.802 1.749 1.00 0.00 H new ATOM 0 HE1 PHE A 54 7.037 -4.470 -0.951 1.00 0.00 H new ATOM 0 HE2 PHE A 54 10.031 -1.503 -0.311 1.00 0.00 H new ATOM 0 HZ PHE A 54 9.103 -3.336 -1.668 1.00 0.00 H new ATOM 815 N SER A 55 4.043 -2.700 4.135 1.00 0.00 N ATOM 816 CA SER A 55 3.223 -3.029 5.295 1.00 0.00 C ATOM 817 C SER A 55 4.096 -3.336 6.508 1.00 0.00 C ATOM 818 O SER A 55 5.321 -3.252 6.442 1.00 0.00 O ATOM 819 CB SER A 55 2.320 -4.225 4.986 1.00 0.00 C ATOM 820 OG SER A 55 1.857 -4.181 3.648 1.00 0.00 O ATOM 0 H SER A 55 4.339 -3.507 3.585 1.00 0.00 H new ATOM 0 HA SER A 55 2.601 -2.164 5.526 1.00 0.00 H new ATOM 0 HB2 SER A 55 2.868 -5.152 5.154 1.00 0.00 H new ATOM 0 HB3 SER A 55 1.470 -4.229 5.668 1.00 0.00 H new ATOM 0 HG SER A 55 1.284 -4.957 3.475 1.00 0.00 H new ATOM 826 N GLY A 56 3.454 -3.694 7.616 1.00 0.00 N ATOM 827 CA GLY A 56 4.186 -4.009 8.829 1.00 0.00 C ATOM 828 C GLY A 56 4.983 -5.293 8.708 1.00 0.00 C ATOM 829 O GLY A 56 6.198 -5.260 8.514 1.00 0.00 O ATOM 0 H GLY A 56 2.440 -3.771 7.695 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.861 -3.187 9.066 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.486 -4.096 9.660 1.00 0.00 H new ATOM 833 N GLU A 57 4.298 -6.426 8.825 1.00 0.00 N ATOM 834 CA GLU A 57 4.951 -7.726 8.730 1.00 0.00 C ATOM 835 C GLU A 57 5.796 -7.819 7.462 1.00 0.00 C ATOM 836 O GLU A 57 6.755 -8.588 7.397 1.00 0.00 O ATOM 837 CB GLU A 57 3.910 -8.847 8.746 1.00 0.00 C ATOM 838 CG GLU A 57 4.464 -10.198 8.326 1.00 0.00 C ATOM 839 CD GLU A 57 3.394 -11.270 8.250 1.00 0.00 C ATOM 840 OE1 GLU A 57 3.030 -11.822 9.309 1.00 0.00 O ATOM 841 OE2 GLU A 57 2.919 -11.555 7.131 1.00 0.00 O ATOM 0 H GLU A 57 3.292 -6.470 8.986 1.00 0.00 H new ATOM 0 HA GLU A 57 5.608 -7.838 9.593 1.00 0.00 H new ATOM 0 HB2 GLU A 57 3.494 -8.931 9.750 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.089 -8.578 8.082 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.946 -10.102 7.353 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.233 -10.507 9.034 1.00 0.00 H new ATOM 848 N ALA A 58 5.431 -7.031 6.456 1.00 0.00 N ATOM 849 CA ALA A 58 6.155 -7.024 5.191 1.00 0.00 C ATOM 850 C ALA A 58 7.483 -6.287 5.323 1.00 0.00 C ATOM 851 O ALA A 58 8.551 -6.884 5.184 1.00 0.00 O ATOM 852 CB ALA A 58 5.304 -6.390 4.100 1.00 0.00 C ATOM 0 H ALA A 58 4.639 -6.390 6.493 1.00 0.00 H new ATOM 0 HA ALA A 58 6.368 -8.057 4.917 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.857 -6.391 3.161 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.383 -6.960 3.980 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.062 -5.364 4.377 1.00 0.00 H new ATOM 858 N TYR A 59 7.410 -4.988 5.590 1.00 0.00 N ATOM 859 CA TYR A 59 8.608 -4.170 5.738 1.00 0.00 C ATOM 860 C TYR A 59 9.726 -4.957 6.415 1.00 0.00 C ATOM 861 O TYR A 59 10.906 -4.738 6.144 1.00 0.00 O ATOM 862 CB TYR A 59 8.294 -2.910 6.547 1.00 0.00 C ATOM 863 CG TYR A 59 9.466 -1.964 6.673 1.00 0.00 C ATOM 864 CD1 TYR A 59 10.552 -2.275 7.482 1.00 0.00 C ATOM 865 CD2 TYR A 59 9.488 -0.758 5.982 1.00 0.00 C ATOM 866 CE1 TYR A 59 11.625 -1.413 7.600 1.00 0.00 C ATOM 867 CE2 TYR A 59 10.557 0.110 6.094 1.00 0.00 C ATOM 868 CZ TYR A 59 11.623 -0.222 6.904 1.00 0.00 C ATOM 869 OH TYR A 59 12.690 0.639 7.019 1.00 0.00 O ATOM 0 H TYR A 59 6.534 -4.479 5.708 1.00 0.00 H new ATOM 0 HA TYR A 59 8.944 -3.881 4.742 1.00 0.00 H new ATOM 0 HB2 TYR A 59 7.463 -2.385 6.077 1.00 0.00 H new ATOM 0 HB3 TYR A 59 7.964 -3.201 7.544 1.00 0.00 H new ATOM 0 HD1 TYR A 59 10.557 -3.207 8.028 1.00 0.00 H new ATOM 0 HD2 TYR A 59 8.655 -0.495 5.347 1.00 0.00 H new ATOM 0 HE1 TYR A 59 12.461 -1.670 8.234 1.00 0.00 H new ATOM 0 HE2 TYR A 59 10.558 1.043 5.550 1.00 0.00 H new ATOM 0 HH TYR A 59 12.532 1.431 6.464 1.00 0.00 H new ATOM 879 N GLU A 60 9.343 -5.875 7.298 1.00 0.00 N ATOM 880 CA GLU A 60 10.313 -6.695 8.015 1.00 0.00 C ATOM 881 C GLU A 60 10.902 -7.765 7.100 1.00 0.00 C ATOM 882 O GLU A 60 12.119 -7.928 7.021 1.00 0.00 O ATOM 883 CB GLU A 60 9.658 -7.352 9.231 1.00 0.00 C ATOM 884 CG GLU A 60 9.389 -6.387 10.373 1.00 0.00 C ATOM 885 CD GLU A 60 10.561 -5.464 10.646 1.00 0.00 C ATOM 886 OE1 GLU A 60 10.663 -4.418 9.972 1.00 0.00 O ATOM 887 OE2 GLU A 60 11.376 -5.789 11.535 1.00 0.00 O ATOM 0 H GLU A 60 8.370 -6.069 7.533 1.00 0.00 H new ATOM 0 HA GLU A 60 11.121 -6.046 8.353 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.717 -7.809 8.924 1.00 0.00 H new ATOM 0 HB3 GLU A 60 10.301 -8.156 9.590 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.508 -5.790 10.139 1.00 0.00 H new ATOM 0 HG3 GLU A 60 9.159 -6.953 11.276 1.00 0.00 H new ATOM 894 N SER A 61 10.028 -8.493 6.411 1.00 0.00 N ATOM 895 CA SER A 61 10.460 -9.551 5.505 1.00 0.00 C ATOM 896 C SER A 61 11.106 -8.964 4.254 1.00 0.00 C ATOM 897 O SER A 61 11.822 -9.655 3.528 1.00 0.00 O ATOM 898 CB SER A 61 9.273 -10.433 5.115 1.00 0.00 C ATOM 899 OG SER A 61 8.846 -11.227 6.208 1.00 0.00 O ATOM 0 H SER A 61 9.017 -8.369 6.463 1.00 0.00 H new ATOM 0 HA SER A 61 11.201 -10.160 6.023 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.449 -9.808 4.772 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.553 -11.077 4.281 1.00 0.00 H new ATOM 0 HG SER A 61 8.085 -11.780 5.933 1.00 0.00 H new ATOM 905 N HIS A 62 10.848 -7.684 4.007 1.00 0.00 N ATOM 906 CA HIS A 62 11.404 -7.002 2.844 1.00 0.00 C ATOM 907 C HIS A 62 12.889 -6.712 3.042 1.00 0.00 C ATOM 908 O HIS A 62 13.630 -6.537 2.076 1.00 0.00 O ATOM 909 CB HIS A 62 10.649 -5.699 2.580 1.00 0.00 C ATOM 910 CG HIS A 62 11.113 -4.975 1.354 1.00 0.00 C ATOM 911 ND1 HIS A 62 10.879 -5.435 0.075 1.00 0.00 N ATOM 912 CD2 HIS A 62 11.800 -3.817 1.216 1.00 0.00 C ATOM 913 CE1 HIS A 62 11.403 -4.591 -0.796 1.00 0.00 C ATOM 914 NE2 HIS A 62 11.968 -3.601 -0.130 1.00 0.00 N ATOM 0 H HIS A 62 10.257 -7.098 4.597 1.00 0.00 H new ATOM 0 HA HIS A 62 11.292 -7.659 1.981 1.00 0.00 H new ATOM 0 HB2 HIS A 62 9.586 -5.918 2.482 1.00 0.00 H new ATOM 0 HB3 HIS A 62 10.761 -5.043 3.443 1.00 0.00 H new ATOM 0 HD2 HIS A 62 12.151 -3.181 2.015 1.00 0.00 H new ATOM 0 HE1 HIS A 62 11.374 -4.694 -1.871 1.00 0.00 H new ATOM 0 HE2 HIS A 62 12.451 -2.805 -0.547 1.00 0.00 H new ATOM 922 N GLU A 63 13.314 -6.663 4.300 1.00 0.00 N ATOM 923 CA GLU A 63 14.710 -6.393 4.624 1.00 0.00 C ATOM 924 C GLU A 63 15.633 -7.384 3.922 1.00 0.00 C ATOM 925 O GLU A 63 15.440 -8.596 4.006 1.00 0.00 O ATOM 926 CB GLU A 63 14.928 -6.460 6.137 1.00 0.00 C ATOM 927 CG GLU A 63 15.279 -7.850 6.640 1.00 0.00 C ATOM 928 CD GLU A 63 15.310 -7.932 8.154 1.00 0.00 C ATOM 929 OE1 GLU A 63 14.223 -7.989 8.767 1.00 0.00 O ATOM 930 OE2 GLU A 63 16.420 -7.938 8.726 1.00 0.00 O ATOM 0 H GLU A 63 12.712 -6.807 5.111 1.00 0.00 H new ATOM 0 HA GLU A 63 14.950 -5.389 4.274 1.00 0.00 H new ATOM 0 HB2 GLU A 63 15.727 -5.771 6.411 1.00 0.00 H new ATOM 0 HB3 GLU A 63 14.024 -6.118 6.641 1.00 0.00 H new ATOM 0 HG2 GLU A 63 14.552 -8.566 6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 63 16.252 -8.141 6.244 1.00 0.00 H new ATOM 937 N GLY A 64 16.638 -6.859 3.227 1.00 0.00 N ATOM 938 CA GLY A 64 17.576 -7.711 2.519 1.00 0.00 C ATOM 939 C GLY A 64 17.082 -8.095 1.138 1.00 0.00 C ATOM 940 O GLY A 64 17.856 -8.126 0.182 1.00 0.00 O ATOM 0 H GLY A 64 16.819 -5.859 3.142 1.00 0.00 H new ATOM 0 HA2 GLY A 64 18.533 -7.197 2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 64 17.753 -8.615 3.102 1.00 0.00 H new ATOM 944 N MET A 65 15.791 -8.390 1.034 1.00 0.00 N ATOM 945 CA MET A 65 15.195 -8.774 -0.240 1.00 0.00 C ATOM 946 C MET A 65 14.688 -7.550 -0.995 1.00 0.00 C ATOM 947 O MET A 65 13.624 -7.585 -1.613 1.00 0.00 O ATOM 948 CB MET A 65 14.047 -9.760 -0.014 1.00 0.00 C ATOM 949 CG MET A 65 14.509 -11.192 0.202 1.00 0.00 C ATOM 950 SD MET A 65 14.856 -11.556 1.933 1.00 0.00 S ATOM 951 CE MET A 65 16.594 -11.981 1.847 1.00 0.00 C ATOM 0 H MET A 65 15.137 -8.371 1.817 1.00 0.00 H new ATOM 0 HA MET A 65 15.965 -9.256 -0.842 1.00 0.00 H new ATOM 0 HB2 MET A 65 13.469 -9.439 0.852 1.00 0.00 H new ATOM 0 HB3 MET A 65 13.378 -9.729 -0.874 1.00 0.00 H new ATOM 0 HG2 MET A 65 13.742 -11.876 -0.162 1.00 0.00 H new ATOM 0 HG3 MET A 65 15.406 -11.374 -0.390 1.00 0.00 H new ATOM 0 HE1 MET A 65 16.957 -12.232 2.844 1.00 0.00 H new ATOM 0 HE2 MET A 65 16.727 -12.838 1.186 1.00 0.00 H new ATOM 0 HE3 MET A 65 17.157 -11.132 1.459 1.00 0.00 H new ATOM 961 N CYS A 66 15.457 -6.467 -0.940 1.00 0.00 N ATOM 962 CA CYS A 66 15.086 -5.230 -1.618 1.00 0.00 C ATOM 963 C CYS A 66 15.520 -5.260 -3.081 1.00 0.00 C ATOM 964 O CYS A 66 16.641 -5.646 -3.413 1.00 0.00 O ATOM 965 CB CYS A 66 15.715 -4.028 -0.912 1.00 0.00 C ATOM 966 SG CYS A 66 15.165 -2.415 -1.556 1.00 0.00 S ATOM 0 H CYS A 66 16.341 -6.421 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 66 14.001 -5.137 -1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 66 15.481 -4.081 0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 66 16.799 -4.093 -1.003 1.00 0.00 H new ATOM 0 HG CYS A 66 14.358 -1.859 -0.702 1.00 0.00 H new ATOM 971 N PRO A 67 14.613 -4.843 -3.976 1.00 0.00 N ATOM 972 CA PRO A 67 14.880 -4.811 -5.417 1.00 0.00 C ATOM 973 C PRO A 67 15.893 -3.736 -5.796 1.00 0.00 C ATOM 974 O PRO A 67 16.644 -3.891 -6.758 1.00 0.00 O ATOM 975 CB PRO A 67 13.511 -4.494 -6.025 1.00 0.00 C ATOM 976 CG PRO A 67 12.775 -3.777 -4.946 1.00 0.00 C ATOM 977 CD PRO A 67 13.257 -4.369 -3.651 1.00 0.00 C ATOM 0 HA PRO A 67 15.313 -5.746 -5.772 1.00 0.00 H new ATOM 0 HB2 PRO A 67 13.608 -3.875 -6.917 1.00 0.00 H new ATOM 0 HB3 PRO A 67 12.990 -5.404 -6.323 1.00 0.00 H new ATOM 0 HG2 PRO A 67 12.974 -2.706 -4.983 1.00 0.00 H new ATOM 0 HG3 PRO A 67 11.698 -3.905 -5.057 1.00 0.00 H new ATOM 0 HD2 PRO A 67 13.271 -3.628 -2.851 1.00 0.00 H new ATOM 0 HD3 PRO A 67 12.615 -5.185 -3.319 1.00 0.00 H new ATOM 985 N GLN A 68 15.907 -2.648 -5.033 1.00 0.00 N ATOM 986 CA GLN A 68 16.828 -1.547 -5.290 1.00 0.00 C ATOM 987 C GLN A 68 17.668 -1.240 -4.054 1.00 0.00 C ATOM 988 O GLN A 68 17.485 -0.209 -3.409 1.00 0.00 O ATOM 989 CB GLN A 68 16.056 -0.298 -5.719 1.00 0.00 C ATOM 990 CG GLN A 68 15.844 -0.201 -7.221 1.00 0.00 C ATOM 991 CD GLN A 68 17.147 -0.132 -7.992 1.00 0.00 C ATOM 992 OE1 GLN A 68 17.675 0.952 -8.245 1.00 0.00 O ATOM 993 NE2 GLN A 68 17.674 -1.290 -8.370 1.00 0.00 N ATOM 0 H GLN A 68 15.291 -2.505 -4.232 1.00 0.00 H new ATOM 0 HA GLN A 68 17.497 -1.847 -6.096 1.00 0.00 H new ATOM 0 HB2 GLN A 68 15.086 -0.292 -5.222 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.594 0.587 -5.378 1.00 0.00 H new ATOM 0 HG2 GLN A 68 15.271 -1.065 -7.560 1.00 0.00 H new ATOM 0 HG3 GLN A 68 15.248 0.684 -7.443 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.203 -2.165 -8.139 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.550 -1.305 -8.892 1.00 0.00 H new ATOM 1002 N GLU A 69 18.588 -2.144 -3.732 1.00 0.00 N ATOM 1003 CA GLU A 69 19.455 -1.969 -2.572 1.00 0.00 C ATOM 1004 C GLU A 69 20.512 -0.901 -2.839 1.00 0.00 C ATOM 1005 O GLU A 69 21.635 -1.209 -3.237 1.00 0.00 O ATOM 1006 CB GLU A 69 20.132 -3.292 -2.210 1.00 0.00 C ATOM 1007 CG GLU A 69 21.126 -3.175 -1.066 1.00 0.00 C ATOM 1008 CD GLU A 69 21.632 -4.523 -0.592 1.00 0.00 C ATOM 1009 OE1 GLU A 69 20.870 -5.508 -0.685 1.00 0.00 O ATOM 1010 OE2 GLU A 69 22.790 -4.593 -0.130 1.00 0.00 O ATOM 0 H GLU A 69 18.752 -3.003 -4.257 1.00 0.00 H new ATOM 0 HA GLU A 69 18.838 -1.644 -1.735 1.00 0.00 H new ATOM 0 HB2 GLU A 69 19.367 -4.020 -1.942 1.00 0.00 H new ATOM 0 HB3 GLU A 69 20.647 -3.679 -3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 69 21.972 -2.566 -1.385 1.00 0.00 H new ATOM 0 HG3 GLU A 69 20.655 -2.654 -0.232 1.00 0.00 H new