USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=15 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 144:sc= 0.0947 USER MOD Set 1.2: A 50 CYS SG : rot -54:sc= 0.405 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -6.15! C(o=-10!,f=-13!) USER MOD Set 1.4: A 66 CYS SG : rot 96:sc= -4.75 USER MOD Set 2.1: A 19 CYS SG : rot 81:sc= -2.08 USER MOD Set 2.2: A 21 ASN : amide:sc= -3.58! C(o=-12!,f=-15!) USER MOD Set 2.3: A 23 CYS SG : rot -97:sc= -1.49 USER MOD Set 2.4: A 35 HIS : no HD1:sc= -4.37! C(o=-12!,f=-13!) USER MOD Set 2.5: A 40 CYS SG : rot 104:sc= -0.945 USER MOD Single : A 25 MET CE :methyl -121:sc= -0.448 (180deg=-2.77) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.637 USER MOD Single : A 37 GLN : amide:sc= -0.71 K(o=-0.71,f=-4.4!) USER MOD Single : A 38 HIS : no HD1:sc= -8.95! C(o=-8.9!,f=-8.9!) USER MOD Single : A 42 LYS NZ :NH3+ 164:sc= -0.12 (180deg=-0.434) USER MOD Single : A 46 LYS NZ :NH3+ -149:sc= -0.44 (180deg=-1.53!) USER MOD Single : A 52 CYS SG : rot 14:sc= 0.072 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 -45:sc= 0.0135 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 202 N ILE A 17 -16.362 1.800 9.644 1.00 0.00 N ATOM 203 CA ILE A 17 -15.950 3.186 9.827 1.00 0.00 C ATOM 204 C ILE A 17 -14.693 3.497 9.022 1.00 0.00 C ATOM 205 O ILE A 17 -13.874 2.622 8.741 1.00 0.00 O ATOM 206 CB ILE A 17 -15.688 3.503 11.311 1.00 0.00 C ATOM 207 CG1 ILE A 17 -14.657 2.531 11.889 1.00 0.00 C ATOM 208 CG2 ILE A 17 -16.985 3.441 12.103 1.00 0.00 C ATOM 209 CD1 ILE A 17 -14.274 2.837 13.320 1.00 0.00 C ATOM 0 HA ILE A 17 -16.770 3.809 9.470 1.00 0.00 H new ATOM 0 HB ILE A 17 -15.288 4.514 11.386 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -15.056 1.518 11.837 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.761 2.553 11.269 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.783 3.667 13.150 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -17.690 4.170 11.704 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -17.412 2.441 12.024 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -13.540 2.108 13.664 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.845 3.838 13.376 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.160 2.786 13.953 1.00 0.00 H new ATOM 221 N PRO A 18 -14.534 4.773 8.643 1.00 0.00 N ATOM 222 CA PRO A 18 -13.377 5.230 7.867 1.00 0.00 C ATOM 223 C PRO A 18 -12.088 5.209 8.681 1.00 0.00 C ATOM 224 O PRO A 18 -12.105 5.410 9.896 1.00 0.00 O ATOM 225 CB PRO A 18 -13.748 6.667 7.490 1.00 0.00 C ATOM 226 CG PRO A 18 -14.704 7.101 8.547 1.00 0.00 C ATOM 227 CD PRO A 18 -15.471 5.869 8.943 1.00 0.00 C ATOM 0 HA PRO A 18 -13.182 4.586 7.009 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.868 7.309 7.464 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.204 6.712 6.501 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.175 7.523 9.402 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.374 7.875 8.173 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -15.744 5.887 9.998 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -16.397 5.773 8.376 1.00 0.00 H new ATOM 235 N CYS A 19 -10.971 4.965 8.005 1.00 0.00 N ATOM 236 CA CYS A 19 -9.672 4.918 8.665 1.00 0.00 C ATOM 237 C CYS A 19 -9.238 6.311 9.113 1.00 0.00 C ATOM 238 O CYS A 19 -9.345 7.289 8.374 1.00 0.00 O ATOM 239 CB CYS A 19 -8.621 4.322 7.726 1.00 0.00 C ATOM 240 SG CYS A 19 -6.984 4.091 8.493 1.00 0.00 S ATOM 0 H CYS A 19 -10.939 4.797 7.000 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.763 4.284 9.547 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.979 3.359 7.362 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.515 4.972 6.857 1.00 0.00 H new ATOM 0 HG CYS A 19 -6.983 2.994 9.191 1.00 0.00 H new ATOM 245 N PRO A 20 -8.735 6.403 10.353 1.00 0.00 N ATOM 246 CA PRO A 20 -8.274 7.671 10.927 1.00 0.00 C ATOM 247 C PRO A 20 -6.996 8.176 10.266 1.00 0.00 C ATOM 248 O PRO A 20 -6.666 9.358 10.355 1.00 0.00 O ATOM 249 CB PRO A 20 -8.014 7.321 12.395 1.00 0.00 C ATOM 250 CG PRO A 20 -7.735 5.858 12.392 1.00 0.00 C ATOM 251 CD PRO A 20 -8.577 5.278 11.289 1.00 0.00 C ATOM 0 HA PRO A 20 -9.001 8.471 10.787 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.170 7.884 12.793 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.877 7.558 13.017 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.677 5.663 12.219 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.988 5.410 13.353 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -8.088 4.427 10.815 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.539 4.926 11.661 1.00 0.00 H new ATOM 259 N ASN A 21 -6.281 7.273 9.603 1.00 0.00 N ATOM 260 CA ASN A 21 -5.039 7.628 8.926 1.00 0.00 C ATOM 261 C ASN A 21 -5.314 8.518 7.717 1.00 0.00 C ATOM 262 O ASN A 21 -4.393 9.086 7.130 1.00 0.00 O ATOM 263 CB ASN A 21 -4.295 6.366 8.486 1.00 0.00 C ATOM 264 CG ASN A 21 -3.807 5.543 9.663 1.00 0.00 C ATOM 265 OD1 ASN A 21 -4.375 5.602 10.754 1.00 0.00 O ATOM 266 ND2 ASN A 21 -2.750 4.769 9.446 1.00 0.00 N ATOM 0 H ASN A 21 -6.540 6.290 9.520 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.416 8.182 9.629 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.954 5.756 7.868 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.444 6.647 7.865 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.377 4.192 10.200 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.311 4.752 8.525 1.00 0.00 H new ATOM 273 N ARG A 22 -6.586 8.633 7.351 1.00 0.00 N ATOM 274 CA ARG A 22 -6.982 9.453 6.212 1.00 0.00 C ATOM 275 C ARG A 22 -6.838 8.675 4.907 1.00 0.00 C ATOM 276 O ARG A 22 -6.712 9.263 3.832 1.00 0.00 O ATOM 277 CB ARG A 22 -6.136 10.726 6.154 1.00 0.00 C ATOM 278 CG ARG A 22 -4.990 10.653 5.158 1.00 0.00 C ATOM 279 CD ARG A 22 -3.782 11.439 5.641 1.00 0.00 C ATOM 280 NE ARG A 22 -4.162 12.721 6.229 1.00 0.00 N ATOM 281 CZ ARG A 22 -3.293 13.567 6.770 1.00 0.00 C ATOM 282 NH1 ARG A 22 -2.001 13.270 6.797 1.00 0.00 N ATOM 283 NH2 ARG A 22 -3.715 14.714 7.286 1.00 0.00 N ATOM 0 H ARG A 22 -7.360 8.169 7.826 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.029 9.726 6.340 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.779 11.567 5.894 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.731 10.928 7.146 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.709 9.612 5.001 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.318 11.043 4.195 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.237 10.849 6.378 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.103 11.610 4.805 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.148 12.981 6.224 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.672 12.389 6.401 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.336 13.922 7.213 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.708 14.947 7.267 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.047 15.363 7.701 1.00 0.00 H new ATOM 297 N CYS A 23 -6.858 7.350 5.008 1.00 0.00 N ATOM 298 CA CYS A 23 -6.730 6.491 3.837 1.00 0.00 C ATOM 299 C CYS A 23 -8.098 6.017 3.358 1.00 0.00 C ATOM 300 O CYS A 23 -8.987 5.702 4.150 1.00 0.00 O ATOM 301 CB CYS A 23 -5.843 5.286 4.158 1.00 0.00 C ATOM 302 SG CYS A 23 -6.744 3.867 4.860 1.00 0.00 S ATOM 0 H CYS A 23 -6.962 6.848 5.890 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.267 7.072 3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.338 4.967 3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.069 5.595 4.860 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.641 3.886 6.156 1.00 0.00 H new ATOM 307 N PRO A 24 -8.274 5.963 2.029 1.00 0.00 N ATOM 308 CA PRO A 24 -9.531 5.527 1.414 1.00 0.00 C ATOM 309 C PRO A 24 -9.784 4.036 1.606 1.00 0.00 C ATOM 310 O PRO A 24 -9.820 3.274 0.641 1.00 0.00 O ATOM 311 CB PRO A 24 -9.330 5.849 -0.069 1.00 0.00 C ATOM 312 CG PRO A 24 -7.853 5.829 -0.264 1.00 0.00 C ATOM 313 CD PRO A 24 -7.258 6.323 1.025 1.00 0.00 C ATOM 0 HA PRO A 24 -10.395 6.021 1.858 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.823 5.113 -0.704 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.750 6.822 -0.323 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.504 4.823 -0.495 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.561 6.467 -1.098 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.300 5.847 1.234 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.081 7.398 1.000 1.00 0.00 H new ATOM 321 N MET A 25 -9.960 3.627 2.858 1.00 0.00 N ATOM 322 CA MET A 25 -10.212 2.226 3.176 1.00 0.00 C ATOM 323 C MET A 25 -10.955 2.095 4.501 1.00 0.00 C ATOM 324 O MET A 25 -10.441 2.474 5.554 1.00 0.00 O ATOM 325 CB MET A 25 -8.895 1.450 3.237 1.00 0.00 C ATOM 326 CG MET A 25 -8.547 0.740 1.939 1.00 0.00 C ATOM 327 SD MET A 25 -7.767 -0.863 2.211 1.00 0.00 S ATOM 328 CE MET A 25 -9.079 -1.739 3.059 1.00 0.00 C ATOM 0 H MET A 25 -9.933 4.245 3.669 1.00 0.00 H new ATOM 0 HA MET A 25 -10.836 1.806 2.387 1.00 0.00 H new ATOM 0 HB2 MET A 25 -8.089 2.138 3.493 1.00 0.00 H new ATOM 0 HB3 MET A 25 -8.953 0.715 4.040 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.454 0.603 1.350 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.878 1.370 1.353 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.726 -2.063 4.038 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.937 -1.078 3.183 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.373 -2.610 2.473 1.00 0.00 H new ATOM 338 N LYS A 26 -12.168 1.555 4.444 1.00 0.00 N ATOM 339 CA LYS A 26 -12.982 1.372 5.639 1.00 0.00 C ATOM 340 C LYS A 26 -13.037 -0.099 6.040 1.00 0.00 C ATOM 341 O LYS A 26 -13.463 -0.951 5.258 1.00 0.00 O ATOM 342 CB LYS A 26 -14.399 1.900 5.402 1.00 0.00 C ATOM 343 CG LYS A 26 -14.436 3.311 4.842 1.00 0.00 C ATOM 344 CD LYS A 26 -15.606 4.103 5.401 1.00 0.00 C ATOM 345 CE LYS A 26 -15.948 5.292 4.516 1.00 0.00 C ATOM 346 NZ LYS A 26 -17.093 6.075 5.058 1.00 0.00 N ATOM 0 H LYS A 26 -12.609 1.236 3.581 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.522 1.935 6.451 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.917 1.231 4.714 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -14.949 1.877 6.343 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.503 3.822 5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -14.509 3.270 3.755 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -16.476 3.453 5.492 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -15.364 4.453 6.404 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -15.076 5.940 4.425 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -16.191 4.941 3.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -17.295 6.876 4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -17.932 5.464 5.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -16.852 6.432 6.005 1.00 0.00 H new ATOM 360 N LEU A 27 -12.606 -0.391 7.262 1.00 0.00 N ATOM 361 CA LEU A 27 -12.608 -1.759 7.768 1.00 0.00 C ATOM 362 C LEU A 27 -13.738 -1.968 8.771 1.00 0.00 C ATOM 363 O LEU A 27 -14.717 -2.655 8.483 1.00 0.00 O ATOM 364 CB LEU A 27 -11.264 -2.084 8.422 1.00 0.00 C ATOM 365 CG LEU A 27 -10.048 -1.347 7.859 1.00 0.00 C ATOM 366 CD1 LEU A 27 -10.139 -1.247 6.344 1.00 0.00 C ATOM 367 CD2 LEU A 27 -9.928 0.037 8.480 1.00 0.00 C ATOM 0 H LEU A 27 -12.251 0.302 7.921 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.767 -2.431 6.925 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.338 -1.862 9.487 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.088 -3.156 8.331 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.153 -1.916 8.112 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.265 -0.720 5.961 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.175 -2.248 5.915 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.042 -0.701 6.069 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.057 0.547 8.068 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.825 0.614 8.258 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.815 -0.057 9.560 1.00 0.00 H new ATOM 379 N SER A 28 -13.596 -1.367 9.948 1.00 0.00 N ATOM 380 CA SER A 28 -14.604 -1.488 10.995 1.00 0.00 C ATOM 381 C SER A 28 -14.014 -1.147 12.359 1.00 0.00 C ATOM 382 O SER A 28 -12.816 -0.889 12.483 1.00 0.00 O ATOM 383 CB SER A 28 -15.180 -2.905 11.016 1.00 0.00 C ATOM 384 OG SER A 28 -15.721 -3.217 12.288 1.00 0.00 O ATOM 0 H SER A 28 -12.793 -0.791 10.201 1.00 0.00 H new ATOM 0 HA SER A 28 -15.405 -0.781 10.778 1.00 0.00 H new ATOM 0 HB2 SER A 28 -15.955 -2.997 10.255 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.399 -3.622 10.764 1.00 0.00 H new ATOM 0 HG SER A 28 -16.084 -4.127 12.275 1.00 0.00 H new ATOM 390 N ARG A 29 -14.863 -1.148 13.382 1.00 0.00 N ATOM 391 CA ARG A 29 -14.427 -0.837 14.738 1.00 0.00 C ATOM 392 C ARG A 29 -13.779 -2.053 15.393 1.00 0.00 C ATOM 393 O ARG A 29 -13.606 -2.096 16.611 1.00 0.00 O ATOM 394 CB ARG A 29 -15.612 -0.361 15.580 1.00 0.00 C ATOM 395 CG ARG A 29 -16.089 1.038 15.225 1.00 0.00 C ATOM 396 CD ARG A 29 -15.398 2.094 16.072 1.00 0.00 C ATOM 397 NE ARG A 29 -16.088 3.380 16.014 1.00 0.00 N ATOM 398 CZ ARG A 29 -15.528 4.532 16.368 1.00 0.00 C ATOM 399 NH1 ARG A 29 -14.276 4.557 16.803 1.00 0.00 N ATOM 400 NH2 ARG A 29 -16.221 5.660 16.286 1.00 0.00 N ATOM 0 H ARG A 29 -15.857 -1.361 13.297 1.00 0.00 H new ATOM 0 HA ARG A 29 -13.686 -0.039 14.681 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -16.439 -1.060 15.456 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -15.331 -0.384 16.633 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -15.896 1.233 14.170 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.167 1.103 15.369 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.350 1.755 17.107 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.371 2.218 15.730 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.053 3.395 15.684 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.741 3.691 16.866 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.848 5.442 17.074 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.184 5.644 15.951 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.791 6.544 16.558 1.00 0.00 H new ATOM 414 N ARG A 30 -13.424 -3.040 14.576 1.00 0.00 N ATOM 415 CA ARG A 30 -12.797 -4.257 15.076 1.00 0.00 C ATOM 416 C ARG A 30 -11.439 -4.480 14.417 1.00 0.00 C ATOM 417 O ARG A 30 -10.448 -4.755 15.093 1.00 0.00 O ATOM 418 CB ARG A 30 -13.703 -5.464 14.822 1.00 0.00 C ATOM 419 CG ARG A 30 -13.355 -6.676 15.671 1.00 0.00 C ATOM 420 CD ARG A 30 -14.386 -7.782 15.511 1.00 0.00 C ATOM 421 NE ARG A 30 -15.610 -7.502 16.256 1.00 0.00 N ATOM 422 CZ ARG A 30 -16.706 -8.247 16.176 1.00 0.00 C ATOM 423 NH1 ARG A 30 -16.731 -9.313 15.387 1.00 0.00 N ATOM 424 NH2 ARG A 30 -17.781 -7.928 16.885 1.00 0.00 N ATOM 0 H ARG A 30 -13.560 -3.020 13.565 1.00 0.00 H new ATOM 0 HA ARG A 30 -12.646 -4.143 16.149 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -14.737 -5.179 15.017 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.641 -5.739 13.769 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.371 -7.050 15.387 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.294 -6.382 16.719 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -14.625 -7.905 14.455 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.961 -8.726 15.853 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.624 -6.689 16.872 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.907 -9.562 14.840 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.574 -9.884 15.327 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.766 -7.109 17.493 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.622 -8.502 16.822 1.00 0.00 H new ATOM 438 N ASP A 31 -11.402 -4.359 13.094 1.00 0.00 N ATOM 439 CA ASP A 31 -10.166 -4.546 12.344 1.00 0.00 C ATOM 440 C ASP A 31 -9.397 -3.234 12.228 1.00 0.00 C ATOM 441 O ASP A 31 -8.372 -3.160 11.549 1.00 0.00 O ATOM 442 CB ASP A 31 -10.469 -5.098 10.950 1.00 0.00 C ATOM 443 CG ASP A 31 -10.988 -6.522 10.992 1.00 0.00 C ATOM 444 OD1 ASP A 31 -10.230 -7.417 11.420 1.00 0.00 O ATOM 445 OD2 ASP A 31 -12.152 -6.742 10.595 1.00 0.00 O ATOM 0 H ASP A 31 -12.214 -4.132 12.520 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.547 -5.263 12.884 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.206 -4.460 10.462 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.564 -5.062 10.343 1.00 0.00 H new ATOM 450 N LEU A 32 -9.898 -2.199 12.894 1.00 0.00 N ATOM 451 CA LEU A 32 -9.258 -0.889 12.866 1.00 0.00 C ATOM 452 C LEU A 32 -7.839 -0.963 13.420 1.00 0.00 C ATOM 453 O LEU A 32 -6.881 -0.494 12.806 1.00 0.00 O ATOM 454 CB LEU A 32 -10.080 0.119 13.671 1.00 0.00 C ATOM 455 CG LEU A 32 -10.043 1.565 13.174 1.00 0.00 C ATOM 456 CD1 LEU A 32 -10.215 1.615 11.664 1.00 0.00 C ATOM 457 CD2 LEU A 32 -11.118 2.394 13.863 1.00 0.00 C ATOM 0 H LEU A 32 -10.746 -2.242 13.460 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.206 -0.560 11.828 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.118 -0.214 13.681 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.730 0.102 14.703 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.070 1.989 13.423 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.186 2.652 11.329 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.409 1.057 11.187 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.173 1.172 11.392 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.077 3.420 13.497 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.099 1.971 13.646 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.949 2.386 14.940 1.00 0.00 H new ATOM 469 N PRO A 33 -7.699 -1.568 14.609 1.00 0.00 N ATOM 470 CA PRO A 33 -6.400 -1.720 15.272 1.00 0.00 C ATOM 471 C PRO A 33 -5.494 -2.713 14.550 1.00 0.00 C ATOM 472 O PRO A 33 -4.273 -2.672 14.695 1.00 0.00 O ATOM 473 CB PRO A 33 -6.770 -2.246 16.661 1.00 0.00 C ATOM 474 CG PRO A 33 -8.083 -2.923 16.472 1.00 0.00 C ATOM 475 CD PRO A 33 -8.797 -2.150 15.398 1.00 0.00 C ATOM 0 HA PRO A 33 -5.840 -0.785 15.291 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.017 -2.940 17.035 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.844 -1.435 17.385 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.947 -3.964 16.178 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.658 -2.926 17.398 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.429 -2.797 14.790 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.442 -1.379 15.819 1.00 0.00 H new ATOM 483 N ALA A 34 -6.101 -3.603 13.772 1.00 0.00 N ATOM 484 CA ALA A 34 -5.349 -4.604 13.025 1.00 0.00 C ATOM 485 C ALA A 34 -5.050 -4.123 11.609 1.00 0.00 C ATOM 486 O ALA A 34 -4.198 -4.683 10.920 1.00 0.00 O ATOM 487 CB ALA A 34 -6.113 -5.919 12.988 1.00 0.00 C ATOM 0 H ALA A 34 -7.112 -3.651 13.643 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.399 -4.763 13.534 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.540 -6.657 12.427 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.269 -6.278 14.005 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.078 -5.766 12.505 1.00 0.00 H new ATOM 493 N HIS A 35 -5.758 -3.082 11.181 1.00 0.00 N ATOM 494 CA HIS A 35 -5.568 -2.527 9.846 1.00 0.00 C ATOM 495 C HIS A 35 -4.447 -1.491 9.843 1.00 0.00 C ATOM 496 O HIS A 35 -3.661 -1.415 8.898 1.00 0.00 O ATOM 497 CB HIS A 35 -6.866 -1.892 9.346 1.00 0.00 C ATOM 498 CG HIS A 35 -6.656 -0.863 8.278 1.00 0.00 C ATOM 499 ND1 HIS A 35 -6.573 -1.175 6.937 1.00 0.00 N ATOM 500 CD2 HIS A 35 -6.515 0.481 8.359 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.388 -0.069 6.240 1.00 0.00 C ATOM 502 NE2 HIS A 35 -6.349 0.951 7.079 1.00 0.00 N ATOM 0 H HIS A 35 -6.467 -2.607 11.739 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.289 -3.341 9.177 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.519 -2.675 8.961 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.383 -1.430 10.187 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.530 1.073 9.262 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.286 -0.008 5.167 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.217 1.928 6.819 1.00 0.00 H new ATOM 510 N LEU A 36 -4.380 -0.696 10.905 1.00 0.00 N ATOM 511 CA LEU A 36 -3.356 0.336 11.024 1.00 0.00 C ATOM 512 C LEU A 36 -2.023 -0.268 11.454 1.00 0.00 C ATOM 513 O LEU A 36 -1.063 0.454 11.724 1.00 0.00 O ATOM 514 CB LEU A 36 -3.794 1.402 12.030 1.00 0.00 C ATOM 515 CG LEU A 36 -5.275 1.780 12.006 1.00 0.00 C ATOM 516 CD1 LEU A 36 -5.810 1.932 13.421 1.00 0.00 C ATOM 517 CD2 LEU A 36 -5.486 3.062 11.213 1.00 0.00 C ATOM 0 H LEU A 36 -5.022 -0.746 11.696 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.226 0.799 10.046 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.545 1.051 13.032 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.207 2.303 11.853 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.827 0.978 11.515 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.866 2.201 13.384 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.694 0.990 13.957 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.254 2.714 13.938 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -6.546 3.316 11.207 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.922 3.872 11.675 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.141 2.917 10.189 1.00 0.00 H new ATOM 529 N GLN A 37 -1.971 -1.594 11.514 1.00 0.00 N ATOM 530 CA GLN A 37 -0.755 -2.295 11.909 1.00 0.00 C ATOM 531 C GLN A 37 0.039 -2.740 10.685 1.00 0.00 C ATOM 532 O GLN A 37 1.247 -2.517 10.601 1.00 0.00 O ATOM 533 CB GLN A 37 -1.098 -3.506 12.778 1.00 0.00 C ATOM 534 CG GLN A 37 0.076 -4.445 13.003 1.00 0.00 C ATOM 535 CD GLN A 37 1.069 -3.906 14.015 1.00 0.00 C ATOM 536 OE1 GLN A 37 1.260 -2.695 14.129 1.00 0.00 O ATOM 537 NE2 GLN A 37 1.707 -4.805 14.755 1.00 0.00 N ATOM 0 H GLN A 37 -2.757 -2.205 11.294 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.140 -1.605 12.487 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.464 -3.158 13.744 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.911 -4.060 12.310 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.296 -5.411 13.344 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.586 -4.617 12.055 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.517 -5.799 14.626 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.387 -4.502 15.452 1.00 0.00 H new ATOM 546 N HIS A 38 -0.648 -3.371 9.738 1.00 0.00 N ATOM 547 CA HIS A 38 -0.007 -3.848 8.518 1.00 0.00 C ATOM 548 C HIS A 38 -1.022 -3.982 7.387 1.00 0.00 C ATOM 549 O HIS A 38 -0.895 -4.853 6.526 1.00 0.00 O ATOM 550 CB HIS A 38 0.676 -5.193 8.768 1.00 0.00 C ATOM 551 CG HIS A 38 0.156 -5.914 9.974 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.932 -6.759 10.738 1.00 0.00 N ATOM 553 CD2 HIS A 38 -1.071 -5.911 10.546 1.00 0.00 C ATOM 554 CE1 HIS A 38 0.205 -7.246 11.728 1.00 0.00 C ATOM 555 NE2 HIS A 38 -1.014 -6.747 11.634 1.00 0.00 N ATOM 0 H HIS A 38 -1.648 -3.564 9.792 1.00 0.00 H new ATOM 0 HA HIS A 38 0.745 -3.116 8.222 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.544 -5.827 7.891 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.747 -5.031 8.886 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.934 -5.355 10.210 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.549 -7.935 12.485 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.788 -6.950 12.267 1.00 0.00 H new ATOM 563 N ASP A 39 -2.028 -3.115 7.397 1.00 0.00 N ATOM 564 CA ASP A 39 -3.065 -3.137 6.372 1.00 0.00 C ATOM 565 C ASP A 39 -3.259 -1.750 5.766 1.00 0.00 C ATOM 566 O ASP A 39 -3.641 -1.617 4.603 1.00 0.00 O ATOM 567 CB ASP A 39 -4.385 -3.638 6.961 1.00 0.00 C ATOM 568 CG ASP A 39 -5.197 -4.439 5.963 1.00 0.00 C ATOM 569 OD1 ASP A 39 -5.340 -3.981 4.810 1.00 0.00 O ATOM 570 OD2 ASP A 39 -5.690 -5.525 6.334 1.00 0.00 O ATOM 0 H ASP A 39 -2.148 -2.389 8.103 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.747 -3.818 5.583 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.178 -4.255 7.835 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.973 -2.787 7.303 1.00 0.00 H new ATOM 575 N CYS A 40 -2.994 -0.720 6.562 1.00 0.00 N ATOM 576 CA CYS A 40 -3.141 0.657 6.106 1.00 0.00 C ATOM 577 C CYS A 40 -2.115 0.984 5.024 1.00 0.00 C ATOM 578 O CYS A 40 -0.915 0.761 5.185 1.00 0.00 O ATOM 579 CB CYS A 40 -2.985 1.625 7.281 1.00 0.00 C ATOM 580 SG CYS A 40 -3.573 3.314 6.935 1.00 0.00 S ATOM 0 H CYS A 40 -2.676 -0.813 7.527 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.139 0.768 5.682 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.530 1.230 8.138 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.934 1.669 7.565 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.722 3.500 7.513 1.00 0.00 H new ATOM 585 N PRO A 41 -2.598 1.525 3.896 1.00 0.00 N ATOM 586 CA PRO A 41 -1.740 1.895 2.766 1.00 0.00 C ATOM 587 C PRO A 41 -0.854 3.096 3.079 1.00 0.00 C ATOM 588 O PRO A 41 0.230 3.246 2.515 1.00 0.00 O ATOM 589 CB PRO A 41 -2.740 2.242 1.661 1.00 0.00 C ATOM 590 CG PRO A 41 -3.978 2.649 2.383 1.00 0.00 C ATOM 591 CD PRO A 41 -4.017 1.818 3.636 1.00 0.00 C ATOM 0 HA PRO A 41 -1.049 1.095 2.500 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.367 3.048 1.029 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.924 1.387 1.011 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.960 3.713 2.620 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.863 2.474 1.771 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.473 2.361 4.464 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.596 0.906 3.495 1.00 0.00 H new ATOM 599 N LYS A 42 -1.322 3.950 3.983 1.00 0.00 N ATOM 600 CA LYS A 42 -0.572 5.138 4.374 1.00 0.00 C ATOM 601 C LYS A 42 -0.029 4.997 5.792 1.00 0.00 C ATOM 602 O LYS A 42 0.197 5.991 6.482 1.00 0.00 O ATOM 603 CB LYS A 42 -1.459 6.381 4.277 1.00 0.00 C ATOM 604 CG LYS A 42 -2.021 6.621 2.887 1.00 0.00 C ATOM 605 CD LYS A 42 -2.193 8.104 2.603 1.00 0.00 C ATOM 606 CE LYS A 42 -2.685 8.346 1.184 1.00 0.00 C ATOM 607 NZ LYS A 42 -3.764 7.393 0.801 1.00 0.00 N ATOM 0 H LYS A 42 -2.218 3.842 4.459 1.00 0.00 H new ATOM 0 HA LYS A 42 0.270 5.246 3.691 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.285 6.283 4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.881 7.254 4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.355 6.182 2.144 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.983 6.117 2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.901 8.532 3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.243 8.617 2.752 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.055 9.368 1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.851 8.249 0.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.256 7.747 -0.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.348 6.462 0.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -4.443 7.304 1.584 1.00 0.00 H new ATOM 621 N ARG A 43 0.179 3.756 6.221 1.00 0.00 N ATOM 622 CA ARG A 43 0.695 3.485 7.557 1.00 0.00 C ATOM 623 C ARG A 43 1.744 4.520 7.954 1.00 0.00 C ATOM 624 O ARG A 43 1.937 4.800 9.137 1.00 0.00 O ATOM 625 CB ARG A 43 1.299 2.081 7.619 1.00 0.00 C ATOM 626 CG ARG A 43 2.127 1.720 6.397 1.00 0.00 C ATOM 627 CD ARG A 43 2.074 0.228 6.109 1.00 0.00 C ATOM 628 NE ARG A 43 3.181 -0.206 5.262 1.00 0.00 N ATOM 629 CZ ARG A 43 3.259 0.057 3.962 1.00 0.00 C ATOM 630 NH1 ARG A 43 2.299 0.749 3.364 1.00 0.00 N ATOM 631 NH2 ARG A 43 4.298 -0.372 3.258 1.00 0.00 N ATOM 0 H ARG A 43 -0.002 2.922 5.662 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.136 3.546 8.260 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.925 2.003 8.508 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.495 1.353 7.731 1.00 0.00 H new ATOM 0 HG2 ARG A 43 1.760 2.272 5.532 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.162 2.025 6.554 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.099 -0.324 7.049 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.129 -0.014 5.622 1.00 0.00 H new ATOM 0 HE ARG A 43 3.936 -0.740 5.692 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.498 1.081 3.902 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.361 0.950 2.366 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.038 -0.905 3.715 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.357 -0.169 2.260 1.00 0.00 H new ATOM 645 N ARG A 44 2.420 5.082 6.957 1.00 0.00 N ATOM 646 CA ARG A 44 3.451 6.084 7.202 1.00 0.00 C ATOM 647 C ARG A 44 4.591 5.499 8.030 1.00 0.00 C ATOM 648 O ARG A 44 4.972 6.054 9.062 1.00 0.00 O ATOM 649 CB ARG A 44 2.854 7.295 7.921 1.00 0.00 C ATOM 650 CG ARG A 44 2.067 8.219 7.006 1.00 0.00 C ATOM 651 CD ARG A 44 0.945 8.921 7.754 1.00 0.00 C ATOM 652 NE ARG A 44 1.447 9.980 8.626 1.00 0.00 N ATOM 653 CZ ARG A 44 1.769 11.195 8.196 1.00 0.00 C ATOM 654 NH1 ARG A 44 1.642 11.503 6.913 1.00 0.00 N ATOM 655 NH2 ARG A 44 2.219 12.105 9.050 1.00 0.00 N ATOM 0 H ARG A 44 2.272 4.861 5.972 1.00 0.00 H new ATOM 0 HA ARG A 44 3.850 6.402 6.239 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.201 6.946 8.721 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.658 7.861 8.391 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.737 8.962 6.573 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.650 7.645 6.178 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.241 9.345 7.037 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.394 8.192 8.349 1.00 0.00 H new ATOM 0 HE ARG A 44 1.556 9.775 9.619 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.296 10.806 6.253 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.890 12.437 6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.318 11.872 10.038 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.466 13.037 8.718 1.00 0.00 H new ATOM 669 N LEU A 45 5.132 4.375 7.573 1.00 0.00 N ATOM 670 CA LEU A 45 6.229 3.714 8.271 1.00 0.00 C ATOM 671 C LEU A 45 7.425 3.520 7.345 1.00 0.00 C ATOM 672 O LEU A 45 7.421 2.642 6.482 1.00 0.00 O ATOM 673 CB LEU A 45 5.769 2.361 8.818 1.00 0.00 C ATOM 674 CG LEU A 45 5.113 2.384 10.199 1.00 0.00 C ATOM 675 CD1 LEU A 45 4.491 1.033 10.517 1.00 0.00 C ATOM 676 CD2 LEU A 45 6.127 2.771 11.266 1.00 0.00 C ATOM 0 H LEU A 45 4.829 3.902 6.722 1.00 0.00 H new ATOM 0 HA LEU A 45 6.535 4.350 9.101 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.064 1.926 8.110 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.631 1.696 8.858 1.00 0.00 H new ATOM 0 HG LEU A 45 4.321 3.133 10.191 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.029 1.068 11.504 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.734 0.796 9.770 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.264 0.265 10.506 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.642 2.782 12.242 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.941 2.047 11.274 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.525 3.762 11.047 1.00 0.00 H new ATOM 688 N LYS A 46 8.451 4.345 7.532 1.00 0.00 N ATOM 689 CA LYS A 46 9.657 4.263 6.717 1.00 0.00 C ATOM 690 C LYS A 46 10.904 4.229 7.593 1.00 0.00 C ATOM 691 O LYS A 46 10.911 4.763 8.702 1.00 0.00 O ATOM 692 CB LYS A 46 9.729 5.452 5.755 1.00 0.00 C ATOM 693 CG LYS A 46 10.800 5.308 4.688 1.00 0.00 C ATOM 694 CD LYS A 46 12.126 5.892 5.147 1.00 0.00 C ATOM 695 CE LYS A 46 12.220 7.377 4.831 1.00 0.00 C ATOM 696 NZ LYS A 46 11.796 7.675 3.435 1.00 0.00 N ATOM 0 H LYS A 46 8.471 5.078 8.241 1.00 0.00 H new ATOM 0 HA LYS A 46 9.614 3.339 6.141 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.760 5.576 5.271 1.00 0.00 H new ATOM 0 HB3 LYS A 46 9.918 6.360 6.327 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.931 4.254 4.442 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.476 5.810 3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 46 12.240 5.739 6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 46 12.946 5.363 4.661 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.596 7.937 5.527 1.00 0.00 H new ATOM 0 HE3 LYS A 46 13.245 7.716 4.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.325 8.497 3.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.989 6.851 2.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.778 7.885 3.419 1.00 0.00 H new ATOM 710 N CYS A 47 11.959 3.597 7.088 1.00 0.00 N ATOM 711 CA CYS A 47 13.213 3.494 7.824 1.00 0.00 C ATOM 712 C CYS A 47 14.131 4.670 7.503 1.00 0.00 C ATOM 713 O CYS A 47 14.303 5.036 6.341 1.00 0.00 O ATOM 714 CB CYS A 47 13.917 2.177 7.491 1.00 0.00 C ATOM 715 SG CYS A 47 15.447 1.891 8.438 1.00 0.00 S ATOM 0 H CYS A 47 11.970 3.149 6.172 1.00 0.00 H new ATOM 0 HA CYS A 47 12.983 3.516 8.889 1.00 0.00 H new ATOM 0 HB2 CYS A 47 13.228 1.353 7.676 1.00 0.00 H new ATOM 0 HB3 CYS A 47 14.153 2.163 6.427 1.00 0.00 H new ATOM 0 HG CYS A 47 15.561 0.624 8.706 1.00 0.00 H new ATOM 720 N GLU A 48 14.718 5.256 8.542 1.00 0.00 N ATOM 721 CA GLU A 48 15.618 6.391 8.370 1.00 0.00 C ATOM 722 C GLU A 48 17.054 5.919 8.160 1.00 0.00 C ATOM 723 O GLU A 48 18.003 6.677 8.362 1.00 0.00 O ATOM 724 CB GLU A 48 15.546 7.316 9.587 1.00 0.00 C ATOM 725 CG GLU A 48 16.167 6.723 10.840 1.00 0.00 C ATOM 726 CD GLU A 48 15.972 7.602 12.060 1.00 0.00 C ATOM 727 OE1 GLU A 48 14.833 8.063 12.282 1.00 0.00 O ATOM 728 OE2 GLU A 48 16.958 7.830 12.792 1.00 0.00 O ATOM 0 H GLU A 48 14.587 4.964 9.511 1.00 0.00 H new ATOM 0 HA GLU A 48 15.302 6.942 7.485 1.00 0.00 H new ATOM 0 HB2 GLU A 48 16.050 8.253 9.351 1.00 0.00 H new ATOM 0 HB3 GLU A 48 14.502 7.557 9.788 1.00 0.00 H new ATOM 0 HG2 GLU A 48 15.729 5.743 11.029 1.00 0.00 H new ATOM 0 HG3 GLU A 48 17.233 6.569 10.675 1.00 0.00 H new ATOM 735 N PHE A 49 17.205 4.663 7.755 1.00 0.00 N ATOM 736 CA PHE A 49 18.524 4.089 7.519 1.00 0.00 C ATOM 737 C PHE A 49 18.634 3.544 6.098 1.00 0.00 C ATOM 738 O PHE A 49 19.268 4.152 5.235 1.00 0.00 O ATOM 739 CB PHE A 49 18.806 2.974 8.528 1.00 0.00 C ATOM 740 CG PHE A 49 18.868 3.454 9.950 1.00 0.00 C ATOM 741 CD1 PHE A 49 17.707 3.751 10.646 1.00 0.00 C ATOM 742 CD2 PHE A 49 20.087 3.607 10.591 1.00 0.00 C ATOM 743 CE1 PHE A 49 17.762 4.194 11.954 1.00 0.00 C ATOM 744 CE2 PHE A 49 20.147 4.048 11.900 1.00 0.00 C ATOM 745 CZ PHE A 49 18.983 4.341 12.582 1.00 0.00 C ATOM 0 H PHE A 49 16.430 4.023 7.583 1.00 0.00 H new ATOM 0 HA PHE A 49 19.264 4.879 7.644 1.00 0.00 H new ATOM 0 HB2 PHE A 49 18.030 2.213 8.443 1.00 0.00 H new ATOM 0 HB3 PHE A 49 19.751 2.495 8.273 1.00 0.00 H new ATOM 0 HD1 PHE A 49 16.749 3.635 10.161 1.00 0.00 H new ATOM 0 HD2 PHE A 49 21.001 3.379 10.062 1.00 0.00 H new ATOM 0 HE1 PHE A 49 16.850 4.425 12.485 1.00 0.00 H new ATOM 0 HE2 PHE A 49 21.103 4.163 12.388 1.00 0.00 H new ATOM 0 HZ PHE A 49 19.027 4.685 13.605 1.00 0.00 H new ATOM 755 N CYS A 50 18.013 2.393 5.862 1.00 0.00 N ATOM 756 CA CYS A 50 18.040 1.764 4.548 1.00 0.00 C ATOM 757 C CYS A 50 17.116 2.493 3.576 1.00 0.00 C ATOM 758 O CYS A 50 17.326 2.465 2.364 1.00 0.00 O ATOM 759 CB CYS A 50 17.629 0.294 4.654 1.00 0.00 C ATOM 760 SG CYS A 50 15.960 0.036 5.336 1.00 0.00 S ATOM 0 H CYS A 50 17.484 1.877 6.565 1.00 0.00 H new ATOM 0 HA CYS A 50 19.059 1.823 4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 50 17.679 -0.158 3.664 1.00 0.00 H new ATOM 0 HB3 CYS A 50 18.351 -0.230 5.281 1.00 0.00 H new ATOM 0 HG CYS A 50 15.859 0.647 6.479 1.00 0.00 H new ATOM 765 N GLY A 51 16.092 3.145 4.118 1.00 0.00 N ATOM 766 CA GLY A 51 15.152 3.872 3.286 1.00 0.00 C ATOM 767 C GLY A 51 14.152 2.958 2.607 1.00 0.00 C ATOM 768 O GLY A 51 14.035 2.957 1.381 1.00 0.00 O ATOM 0 H GLY A 51 15.897 3.183 5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.618 4.600 3.897 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.700 4.433 2.529 1.00 0.00 H new ATOM 772 N CYS A 52 13.429 2.178 3.403 1.00 0.00 N ATOM 773 CA CYS A 52 12.435 1.253 2.871 1.00 0.00 C ATOM 774 C CYS A 52 11.190 1.227 3.752 1.00 0.00 C ATOM 775 O CYS A 52 11.282 1.074 4.970 1.00 0.00 O ATOM 776 CB CYS A 52 13.025 -0.154 2.760 1.00 0.00 C ATOM 777 SG CYS A 52 14.177 -0.364 1.382 1.00 0.00 S ATOM 0 H CYS A 52 13.513 2.168 4.420 1.00 0.00 H new ATOM 0 HA CYS A 52 12.148 1.598 1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 52 13.540 -0.395 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 52 12.211 -0.870 2.651 1.00 0.00 H new ATOM 0 HG CYS A 52 14.512 0.802 0.915 1.00 0.00 H new ATOM 783 N ASP A 53 10.028 1.380 3.127 1.00 0.00 N ATOM 784 CA ASP A 53 8.763 1.374 3.854 1.00 0.00 C ATOM 785 C ASP A 53 8.553 0.044 4.570 1.00 0.00 C ATOM 786 O ASP A 53 9.081 -0.987 4.153 1.00 0.00 O ATOM 787 CB ASP A 53 7.600 1.643 2.898 1.00 0.00 C ATOM 788 CG ASP A 53 7.925 2.716 1.878 1.00 0.00 C ATOM 789 OD1 ASP A 53 8.500 2.376 0.822 1.00 0.00 O ATOM 790 OD2 ASP A 53 7.605 3.896 2.135 1.00 0.00 O ATOM 0 H ASP A 53 9.935 1.510 2.120 1.00 0.00 H new ATOM 0 HA ASP A 53 8.799 2.166 4.602 1.00 0.00 H new ATOM 0 HB2 ASP A 53 7.339 0.720 2.380 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.724 1.945 3.472 1.00 0.00 H new ATOM 795 N PHE A 54 7.779 0.074 5.650 1.00 0.00 N ATOM 796 CA PHE A 54 7.501 -1.129 6.425 1.00 0.00 C ATOM 797 C PHE A 54 6.113 -1.061 7.056 1.00 0.00 C ATOM 798 O PHE A 54 5.359 -0.116 6.822 1.00 0.00 O ATOM 799 CB PHE A 54 8.560 -1.316 7.514 1.00 0.00 C ATOM 800 CG PHE A 54 9.879 -1.807 6.989 1.00 0.00 C ATOM 801 CD1 PHE A 54 10.067 -3.148 6.697 1.00 0.00 C ATOM 802 CD2 PHE A 54 10.930 -0.928 6.789 1.00 0.00 C ATOM 803 CE1 PHE A 54 11.279 -3.604 6.214 1.00 0.00 C ATOM 804 CE2 PHE A 54 12.145 -1.377 6.306 1.00 0.00 C ATOM 805 CZ PHE A 54 12.320 -2.717 6.019 1.00 0.00 C ATOM 0 H PHE A 54 7.333 0.919 6.008 1.00 0.00 H new ATOM 0 HA PHE A 54 7.532 -1.982 5.748 1.00 0.00 H new ATOM 0 HB2 PHE A 54 8.713 -0.367 8.028 1.00 0.00 H new ATOM 0 HB3 PHE A 54 8.187 -2.023 8.255 1.00 0.00 H new ATOM 0 HD1 PHE A 54 9.257 -3.846 6.849 1.00 0.00 H new ATOM 0 HD2 PHE A 54 10.799 0.120 7.013 1.00 0.00 H new ATOM 0 HE1 PHE A 54 11.412 -4.652 5.989 1.00 0.00 H new ATOM 0 HE2 PHE A 54 12.957 -0.681 6.153 1.00 0.00 H new ATOM 0 HZ PHE A 54 13.269 -3.070 5.643 1.00 0.00 H new ATOM 815 N SER A 55 5.783 -2.070 7.856 1.00 0.00 N ATOM 816 CA SER A 55 4.485 -2.128 8.517 1.00 0.00 C ATOM 817 C SER A 55 4.641 -2.021 10.031 1.00 0.00 C ATOM 818 O SER A 55 5.691 -2.349 10.582 1.00 0.00 O ATOM 819 CB SER A 55 3.763 -3.428 8.158 1.00 0.00 C ATOM 820 OG SER A 55 3.842 -3.688 6.767 1.00 0.00 O ATOM 0 H SER A 55 6.397 -2.858 8.062 1.00 0.00 H new ATOM 0 HA SER A 55 3.890 -1.283 8.170 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.204 -4.257 8.712 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.718 -3.363 8.460 1.00 0.00 H new ATOM 0 HG SER A 55 3.375 -4.525 6.564 1.00 0.00 H new ATOM 826 N GLY A 56 3.587 -1.559 10.697 1.00 0.00 N ATOM 827 CA GLY A 56 3.626 -1.417 12.141 1.00 0.00 C ATOM 828 C GLY A 56 4.255 -2.615 12.825 1.00 0.00 C ATOM 829 O GLY A 56 4.892 -2.478 13.869 1.00 0.00 O ATOM 0 H GLY A 56 2.707 -1.281 10.263 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.187 -0.519 12.400 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.612 -1.279 12.517 1.00 0.00 H new ATOM 833 N GLU A 57 4.074 -3.793 12.236 1.00 0.00 N ATOM 834 CA GLU A 57 4.627 -5.020 12.798 1.00 0.00 C ATOM 835 C GLU A 57 6.048 -5.257 12.294 1.00 0.00 C ATOM 836 O GLU A 57 6.919 -5.694 13.045 1.00 0.00 O ATOM 837 CB GLU A 57 3.742 -6.215 12.439 1.00 0.00 C ATOM 838 CG GLU A 57 4.499 -7.529 12.352 1.00 0.00 C ATOM 839 CD GLU A 57 3.578 -8.726 12.214 1.00 0.00 C ATOM 840 OE1 GLU A 57 3.125 -9.000 11.083 1.00 0.00 O ATOM 841 OE2 GLU A 57 3.310 -9.388 13.239 1.00 0.00 O ATOM 0 H GLU A 57 3.549 -3.924 11.371 1.00 0.00 H new ATOM 0 HA GLU A 57 4.657 -4.911 13.882 1.00 0.00 H new ATOM 0 HB2 GLU A 57 2.953 -6.309 13.185 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.256 -6.022 11.483 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.177 -7.497 11.499 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.114 -7.649 13.244 1.00 0.00 H new ATOM 848 N ALA A 58 6.274 -4.964 11.017 1.00 0.00 N ATOM 849 CA ALA A 58 7.588 -5.144 10.414 1.00 0.00 C ATOM 850 C ALA A 58 8.594 -4.149 10.983 1.00 0.00 C ATOM 851 O ALA A 58 9.624 -4.539 11.534 1.00 0.00 O ATOM 852 CB ALA A 58 7.498 -5.000 8.901 1.00 0.00 C ATOM 0 H ALA A 58 5.564 -4.601 10.381 1.00 0.00 H new ATOM 0 HA ALA A 58 7.936 -6.149 10.653 1.00 0.00 H new ATOM 0 HB1 ALA A 58 8.487 -5.137 8.463 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.818 -5.753 8.504 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.125 -4.007 8.652 1.00 0.00 H new ATOM 858 N TYR A 59 8.290 -2.863 10.845 1.00 0.00 N ATOM 859 CA TYR A 59 9.169 -1.812 11.343 1.00 0.00 C ATOM 860 C TYR A 59 9.831 -2.230 12.652 1.00 0.00 C ATOM 861 O TYR A 59 10.992 -1.911 12.903 1.00 0.00 O ATOM 862 CB TYR A 59 8.385 -0.515 11.546 1.00 0.00 C ATOM 863 CG TYR A 59 9.252 0.665 11.920 1.00 0.00 C ATOM 864 CD1 TYR A 59 9.548 0.942 13.249 1.00 0.00 C ATOM 865 CD2 TYR A 59 9.777 1.504 10.943 1.00 0.00 C ATOM 866 CE1 TYR A 59 10.340 2.020 13.595 1.00 0.00 C ATOM 867 CE2 TYR A 59 10.571 2.583 11.280 1.00 0.00 C ATOM 868 CZ TYR A 59 10.849 2.837 12.607 1.00 0.00 C ATOM 869 OH TYR A 59 11.639 3.911 12.947 1.00 0.00 O ATOM 0 H TYR A 59 7.441 -2.524 10.392 1.00 0.00 H new ATOM 0 HA TYR A 59 9.949 -1.644 10.600 1.00 0.00 H new ATOM 0 HB2 TYR A 59 7.843 -0.281 10.630 1.00 0.00 H new ATOM 0 HB3 TYR A 59 7.640 -0.669 12.326 1.00 0.00 H new ATOM 0 HD1 TYR A 59 9.152 0.304 14.025 1.00 0.00 H new ATOM 0 HD2 TYR A 59 9.560 1.309 9.903 1.00 0.00 H new ATOM 0 HE1 TYR A 59 10.559 2.222 14.633 1.00 0.00 H new ATOM 0 HE2 TYR A 59 10.972 3.224 10.509 1.00 0.00 H new ATOM 0 HH TYR A 59 11.917 4.383 12.134 1.00 0.00 H new ATOM 879 N GLU A 60 9.081 -2.947 13.484 1.00 0.00 N ATOM 880 CA GLU A 60 9.594 -3.409 14.768 1.00 0.00 C ATOM 881 C GLU A 60 10.575 -4.562 14.579 1.00 0.00 C ATOM 882 O GLU A 60 11.657 -4.573 15.167 1.00 0.00 O ATOM 883 CB GLU A 60 8.442 -3.848 15.674 1.00 0.00 C ATOM 884 CG GLU A 60 7.696 -2.691 16.317 1.00 0.00 C ATOM 885 CD GLU A 60 8.629 -1.670 16.939 1.00 0.00 C ATOM 886 OE1 GLU A 60 9.200 -1.965 18.010 1.00 0.00 O ATOM 887 OE2 GLU A 60 8.788 -0.577 16.356 1.00 0.00 O ATOM 0 H GLU A 60 8.117 -3.220 13.292 1.00 0.00 H new ATOM 0 HA GLU A 60 10.122 -2.580 15.239 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.739 -4.443 15.091 1.00 0.00 H new ATOM 0 HB3 GLU A 60 8.834 -4.496 16.458 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.076 -2.201 15.566 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.024 -3.078 17.083 1.00 0.00 H new ATOM 894 N SER A 61 10.189 -5.531 13.755 1.00 0.00 N ATOM 895 CA SER A 61 11.032 -6.691 13.492 1.00 0.00 C ATOM 896 C SER A 61 12.213 -6.314 12.602 1.00 0.00 C ATOM 897 O SER A 61 13.182 -7.064 12.486 1.00 0.00 O ATOM 898 CB SER A 61 10.215 -7.802 12.830 1.00 0.00 C ATOM 899 OG SER A 61 10.872 -9.053 12.938 1.00 0.00 O ATOM 0 H SER A 61 9.298 -5.536 13.258 1.00 0.00 H new ATOM 0 HA SER A 61 11.418 -7.052 14.445 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.232 -7.863 13.297 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.054 -7.562 11.779 1.00 0.00 H new ATOM 0 HG SER A 61 11.820 -8.945 12.713 1.00 0.00 H new ATOM 905 N HIS A 62 12.124 -5.145 11.976 1.00 0.00 N ATOM 906 CA HIS A 62 13.185 -4.666 11.096 1.00 0.00 C ATOM 907 C HIS A 62 14.276 -3.961 11.896 1.00 0.00 C ATOM 908 O HIS A 62 15.452 -4.308 11.797 1.00 0.00 O ATOM 909 CB HIS A 62 12.613 -3.717 10.043 1.00 0.00 C ATOM 910 CG HIS A 62 13.661 -2.962 9.285 1.00 0.00 C ATOM 911 ND1 HIS A 62 14.020 -3.269 7.989 1.00 0.00 N ATOM 912 CD2 HIS A 62 14.429 -1.908 9.646 1.00 0.00 C ATOM 913 CE1 HIS A 62 14.964 -2.437 7.587 1.00 0.00 C ATOM 914 NE2 HIS A 62 15.230 -1.600 8.574 1.00 0.00 N ATOM 0 H HIS A 62 11.329 -4.512 12.061 1.00 0.00 H new ATOM 0 HA HIS A 62 13.626 -5.528 10.595 1.00 0.00 H new ATOM 0 HB2 HIS A 62 12.009 -4.290 9.339 1.00 0.00 H new ATOM 0 HB3 HIS A 62 11.946 -3.006 10.530 1.00 0.00 H new ATOM 0 HD1 HIS A 62 13.619 -4.021 7.429 1.00 0.00 H new ATOM 0 HD2 HIS A 62 14.415 -1.403 10.600 1.00 0.00 H new ATOM 0 HE1 HIS A 62 15.438 -2.440 6.616 1.00 0.00 H new ATOM 922 N GLU A 63 13.877 -2.969 12.686 1.00 0.00 N ATOM 923 CA GLU A 63 14.822 -2.214 13.500 1.00 0.00 C ATOM 924 C GLU A 63 15.778 -3.151 14.233 1.00 0.00 C ATOM 925 O GLU A 63 15.374 -4.200 14.734 1.00 0.00 O ATOM 926 CB GLU A 63 14.075 -1.339 14.508 1.00 0.00 C ATOM 927 CG GLU A 63 13.094 -2.110 15.375 1.00 0.00 C ATOM 928 CD GLU A 63 12.656 -1.328 16.598 1.00 0.00 C ATOM 929 OE1 GLU A 63 13.418 -1.296 17.587 1.00 0.00 O ATOM 930 OE2 GLU A 63 11.551 -0.746 16.566 1.00 0.00 O ATOM 0 H GLU A 63 12.906 -2.670 12.779 1.00 0.00 H new ATOM 0 HA GLU A 63 15.405 -1.575 12.837 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.800 -0.840 15.151 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.536 -0.559 13.970 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.217 -2.370 14.782 1.00 0.00 H new ATOM 0 HG3 GLU A 63 13.553 -3.046 15.692 1.00 0.00 H new ATOM 937 N GLY A 64 17.048 -2.764 14.291 1.00 0.00 N ATOM 938 CA GLY A 64 18.042 -3.580 14.964 1.00 0.00 C ATOM 939 C GLY A 64 18.968 -4.285 13.992 1.00 0.00 C ATOM 940 O GLY A 64 20.041 -4.750 14.374 1.00 0.00 O ATOM 0 H GLY A 64 17.407 -1.900 13.884 1.00 0.00 H new ATOM 0 HA2 GLY A 64 18.631 -2.952 15.632 1.00 0.00 H new ATOM 0 HA3 GLY A 64 17.539 -4.321 15.585 1.00 0.00 H new ATOM 944 N MET A 65 18.552 -4.364 12.733 1.00 0.00 N ATOM 945 CA MET A 65 19.353 -5.017 11.703 1.00 0.00 C ATOM 946 C MET A 65 19.577 -4.086 10.516 1.00 0.00 C ATOM 947 O MET A 65 20.678 -3.574 10.315 1.00 0.00 O ATOM 948 CB MET A 65 18.669 -6.304 11.236 1.00 0.00 C ATOM 949 CG MET A 65 19.214 -6.838 9.921 1.00 0.00 C ATOM 950 SD MET A 65 18.997 -8.620 9.752 1.00 0.00 S ATOM 951 CE MET A 65 19.776 -8.907 8.166 1.00 0.00 C ATOM 0 H MET A 65 17.665 -3.984 12.401 1.00 0.00 H new ATOM 0 HA MET A 65 20.323 -5.265 12.134 1.00 0.00 H new ATOM 0 HB2 MET A 65 18.785 -7.068 12.005 1.00 0.00 H new ATOM 0 HB3 MET A 65 17.600 -6.120 11.129 1.00 0.00 H new ATOM 0 HG2 MET A 65 18.714 -6.335 9.094 1.00 0.00 H new ATOM 0 HG3 MET A 65 20.274 -6.596 9.847 1.00 0.00 H new ATOM 0 HE1 MET A 65 19.722 -9.968 7.921 1.00 0.00 H new ATOM 0 HE2 MET A 65 19.261 -8.331 7.398 1.00 0.00 H new ATOM 0 HE3 MET A 65 20.820 -8.598 8.212 1.00 0.00 H new ATOM 961 N CYS A 66 18.526 -3.871 9.732 1.00 0.00 N ATOM 962 CA CYS A 66 18.608 -3.003 8.564 1.00 0.00 C ATOM 963 C CYS A 66 19.518 -3.607 7.499 1.00 0.00 C ATOM 964 O CYS A 66 20.615 -4.088 7.785 1.00 0.00 O ATOM 965 CB CYS A 66 19.123 -1.620 8.966 1.00 0.00 C ATOM 966 SG CYS A 66 18.556 -0.270 7.881 1.00 0.00 S ATOM 0 H CYS A 66 17.607 -4.286 9.885 1.00 0.00 H new ATOM 0 HA CYS A 66 17.606 -2.903 8.146 1.00 0.00 H new ATOM 0 HB2 CYS A 66 18.805 -1.409 9.987 1.00 0.00 H new ATOM 0 HB3 CYS A 66 20.213 -1.637 8.968 1.00 0.00 H new ATOM 0 HG CYS A 66 17.504 0.290 8.399 1.00 0.00 H new ATOM 971 N PRO A 67 19.054 -3.583 6.241 1.00 0.00 N ATOM 972 CA PRO A 67 19.810 -4.124 5.107 1.00 0.00 C ATOM 973 C PRO A 67 21.038 -3.282 4.775 1.00 0.00 C ATOM 974 O PRO A 67 22.051 -3.803 4.311 1.00 0.00 O ATOM 975 CB PRO A 67 18.804 -4.079 3.955 1.00 0.00 C ATOM 976 CG PRO A 67 17.850 -2.997 4.327 1.00 0.00 C ATOM 977 CD PRO A 67 17.755 -3.026 5.827 1.00 0.00 C ATOM 0 HA PRO A 67 20.197 -5.122 5.314 1.00 0.00 H new ATOM 0 HB2 PRO A 67 19.297 -3.863 3.007 1.00 0.00 H new ATOM 0 HB3 PRO A 67 18.293 -5.035 3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 67 18.204 -2.027 3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 67 16.874 -3.163 3.871 1.00 0.00 H new ATOM 0 HD2 PRO A 67 17.596 -2.029 6.239 1.00 0.00 H new ATOM 0 HD3 PRO A 67 16.925 -3.647 6.165 1.00 0.00 H new ATOM 985 N GLN A 68 20.938 -1.978 5.016 1.00 0.00 N ATOM 986 CA GLN A 68 22.041 -1.065 4.742 1.00 0.00 C ATOM 987 C GLN A 68 22.452 -0.312 6.003 1.00 0.00 C ATOM 988 O GLN A 68 23.508 0.317 6.045 1.00 0.00 O ATOM 989 CB GLN A 68 21.649 -0.072 3.646 1.00 0.00 C ATOM 990 CG GLN A 68 21.978 -0.554 2.242 1.00 0.00 C ATOM 991 CD GLN A 68 23.466 -0.748 2.026 1.00 0.00 C ATOM 992 OE1 GLN A 68 24.239 0.210 2.053 1.00 0.00 O ATOM 993 NE2 GLN A 68 23.876 -1.993 1.810 1.00 0.00 N ATOM 0 H GLN A 68 20.105 -1.531 5.400 1.00 0.00 H new ATOM 0 HA GLN A 68 22.891 -1.656 4.401 1.00 0.00 H new ATOM 0 HB2 GLN A 68 20.579 0.125 3.712 1.00 0.00 H new ATOM 0 HB3 GLN A 68 22.159 0.874 3.825 1.00 0.00 H new ATOM 0 HG2 GLN A 68 21.462 -1.495 2.055 1.00 0.00 H new ATOM 0 HG3 GLN A 68 21.600 0.167 1.517 1.00 0.00 H new ATOM 0 HE21 GLN A 68 23.201 -2.757 1.796 1.00 0.00 H new ATOM 0 HE22 GLN A 68 24.866 -2.185 1.658 1.00 0.00 H new ATOM 1002 N GLU A 69 21.608 -0.382 7.028 1.00 0.00 N ATOM 1003 CA GLU A 69 21.884 0.295 8.290 1.00 0.00 C ATOM 1004 C GLU A 69 22.619 1.610 8.053 1.00 0.00 C ATOM 1005 O GLU A 69 23.469 2.011 8.848 1.00 0.00 O ATOM 1006 CB GLU A 69 22.712 -0.607 9.208 1.00 0.00 C ATOM 1007 CG GLU A 69 22.732 -0.148 10.656 1.00 0.00 C ATOM 1008 CD GLU A 69 21.399 -0.346 11.349 1.00 0.00 C ATOM 1009 OE1 GLU A 69 20.990 -1.513 11.526 1.00 0.00 O ATOM 1010 OE2 GLU A 69 20.763 0.664 11.715 1.00 0.00 O ATOM 0 H GLU A 69 20.729 -0.900 7.009 1.00 0.00 H new ATOM 0 HA GLU A 69 20.931 0.514 8.771 1.00 0.00 H new ATOM 0 HB2 GLU A 69 22.314 -1.621 9.163 1.00 0.00 H new ATOM 0 HB3 GLU A 69 23.735 -0.649 8.835 1.00 0.00 H new ATOM 0 HG2 GLU A 69 23.503 -0.697 11.197 1.00 0.00 H new ATOM 0 HG3 GLU A 69 23.004 0.907 10.695 1.00 0.00 H new