USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=16 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 90:sc= -0.358 USER MOD Set 1.2: A 50 CYS SG : rot -52:sc=-0.00929 USER MOD Set 1.3: A 62 HIS :FLIP no HE2:sc= -1.32 F(o=-7.3,f=-4.3) USER MOD Set 1.4: A 66 CYS SG : rot 117:sc= -2.57 USER MOD Set 2.1: A 19 CYS SG : rot 106:sc= -5.16! USER MOD Set 2.2: A 21 ASN : amide:sc= -5.61! C(o=-19!,f=-20!) USER MOD Set 2.3: A 23 CYS SG : rot -100:sc= -1.41 USER MOD Set 2.4: A 35 HIS :FLIP no HD1:sc= -6.09! C(o=-21!,f=-19!) USER MOD Set 2.5: A 40 CYS SG : rot 116:sc= -0.487 USER MOD Single : A 25 MET CE :methyl 168:sc= -1.31 (180deg=-2.13) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.0437 F(o=-1.2,f=-0.044) USER MOD Single : A 38 HIS : no HD1:sc= -0.34 X(o=-0.34,f=-0.12) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.187) USER MOD Single : A 52 CYS SG : rot 7:sc= 0.182 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 166:sc= 0.241 USER MOD Single : A 61 SER OG : rot -18:sc= 0.189 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.0555 K(o=-0.055,f=-1) USER MOD ----------------------------------------------------------------- ATOM 202 N ILE A 17 -16.314 1.612 10.047 1.00 0.00 N ATOM 203 CA ILE A 17 -15.759 2.943 10.260 1.00 0.00 C ATOM 204 C ILE A 17 -14.536 3.176 9.378 1.00 0.00 C ATOM 205 O ILE A 17 -13.758 2.264 9.100 1.00 0.00 O ATOM 206 CB ILE A 17 -15.364 3.159 11.733 1.00 0.00 C ATOM 207 CG1 ILE A 17 -14.418 2.051 12.198 1.00 0.00 C ATOM 208 CG2 ILE A 17 -16.605 3.208 12.612 1.00 0.00 C ATOM 209 CD1 ILE A 17 -13.644 2.403 13.449 1.00 0.00 C ATOM 0 HA ILE A 17 -16.538 3.657 9.993 1.00 0.00 H new ATOM 0 HB ILE A 17 -14.844 4.113 11.818 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -14.995 1.145 12.381 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.714 1.825 11.397 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.310 3.361 13.650 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -17.245 4.030 12.292 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -17.150 2.268 12.525 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -12.994 1.572 13.720 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.040 3.291 13.265 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.340 2.600 14.264 1.00 0.00 H new ATOM 221 N PRO A 18 -14.361 4.428 8.929 1.00 0.00 N ATOM 222 CA PRO A 18 -13.234 4.812 8.074 1.00 0.00 C ATOM 223 C PRO A 18 -11.906 4.790 8.823 1.00 0.00 C ATOM 224 O PRO A 18 -11.875 4.765 10.053 1.00 0.00 O ATOM 225 CB PRO A 18 -13.583 6.239 7.646 1.00 0.00 C ATOM 226 CG PRO A 18 -14.471 6.752 8.727 1.00 0.00 C ATOM 227 CD PRO A 18 -15.250 5.565 9.221 1.00 0.00 C ATOM 0 HA PRO A 18 -13.102 4.123 7.240 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.688 6.852 7.545 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.088 6.250 6.680 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.888 7.198 9.532 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.138 7.527 8.349 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -15.467 5.642 10.286 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -16.206 5.470 8.707 1.00 0.00 H new ATOM 235 N CYS A 19 -10.809 4.800 8.072 1.00 0.00 N ATOM 236 CA CYS A 19 -9.477 4.782 8.664 1.00 0.00 C ATOM 237 C CYS A 19 -9.070 6.176 9.133 1.00 0.00 C ATOM 238 O CYS A 19 -9.236 7.169 8.424 1.00 0.00 O ATOM 239 CB CYS A 19 -8.455 4.253 7.655 1.00 0.00 C ATOM 240 SG CYS A 19 -6.859 3.777 8.394 1.00 0.00 S ATOM 0 H CYS A 19 -10.817 4.820 7.052 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.501 4.120 9.529 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.879 3.389 7.144 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.279 5.017 6.897 1.00 0.00 H new ATOM 0 HG CYS A 19 -6.765 2.481 8.426 1.00 0.00 H new ATOM 245 N PRO A 20 -8.524 6.253 10.356 1.00 0.00 N ATOM 246 CA PRO A 20 -8.082 7.520 10.946 1.00 0.00 C ATOM 247 C PRO A 20 -6.847 8.083 10.252 1.00 0.00 C ATOM 248 O PRO A 20 -6.609 9.290 10.271 1.00 0.00 O ATOM 249 CB PRO A 20 -7.757 7.142 12.393 1.00 0.00 C ATOM 250 CG PRO A 20 -7.433 5.689 12.342 1.00 0.00 C ATOM 251 CD PRO A 20 -8.297 5.110 11.255 1.00 0.00 C ATOM 0 HA PRO A 20 -8.839 8.299 10.854 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.916 7.722 12.774 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.603 7.336 13.052 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.376 5.532 12.126 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.637 5.210 13.300 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.800 4.287 10.741 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.234 4.718 11.652 1.00 0.00 H new ATOM 259 N ASN A 21 -6.064 7.201 9.640 1.00 0.00 N ATOM 260 CA ASN A 21 -4.852 7.611 8.939 1.00 0.00 C ATOM 261 C ASN A 21 -5.186 8.531 7.768 1.00 0.00 C ATOM 262 O ASN A 21 -4.299 9.151 7.181 1.00 0.00 O ATOM 263 CB ASN A 21 -4.088 6.384 8.437 1.00 0.00 C ATOM 264 CG ASN A 21 -3.227 5.758 9.517 1.00 0.00 C ATOM 265 OD1 ASN A 21 -3.337 6.105 10.693 1.00 0.00 O ATOM 266 ND2 ASN A 21 -2.365 4.829 9.121 1.00 0.00 N ATOM 0 H ASN A 21 -6.247 6.198 9.615 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.224 8.159 9.641 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.797 5.644 8.067 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.458 6.671 7.595 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.760 4.371 9.803 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.308 4.573 8.135 1.00 0.00 H new ATOM 273 N ARG A 22 -6.470 8.613 7.434 1.00 0.00 N ATOM 274 CA ARG A 22 -6.920 9.456 6.334 1.00 0.00 C ATOM 275 C ARG A 22 -6.790 8.724 5.001 1.00 0.00 C ATOM 276 O ARG A 22 -6.707 9.349 3.943 1.00 0.00 O ATOM 277 CB ARG A 22 -6.114 10.755 6.295 1.00 0.00 C ATOM 278 CG ARG A 22 -4.993 10.747 5.269 1.00 0.00 C ATOM 279 CD ARG A 22 -3.794 11.550 5.747 1.00 0.00 C ATOM 280 NE ARG A 22 -3.874 12.950 5.339 1.00 0.00 N ATOM 281 CZ ARG A 22 -2.874 13.813 5.473 1.00 0.00 C ATOM 282 NH1 ARG A 22 -1.722 13.422 6.001 1.00 0.00 N ATOM 283 NH2 ARG A 22 -3.024 15.071 5.078 1.00 0.00 N ATOM 0 H ARG A 22 -7.216 8.106 7.910 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.971 9.694 6.498 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.788 11.584 6.078 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.690 10.939 7.282 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.688 9.720 5.070 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.357 11.160 4.328 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.729 11.492 6.834 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.880 11.108 5.349 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.746 13.283 4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.602 12.456 6.305 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.956 14.087 6.103 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.908 15.376 4.671 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.255 15.733 5.181 1.00 0.00 H new ATOM 297 N CYS A 23 -6.774 7.397 5.059 1.00 0.00 N ATOM 298 CA CYS A 23 -6.653 6.580 3.858 1.00 0.00 C ATOM 299 C CYS A 23 -8.025 6.122 3.371 1.00 0.00 C ATOM 300 O CYS A 23 -8.913 5.793 4.158 1.00 0.00 O ATOM 301 CB CYS A 23 -5.765 5.364 4.130 1.00 0.00 C ATOM 302 SG CYS A 23 -6.665 3.911 4.759 1.00 0.00 S ATOM 0 H CYS A 23 -6.843 6.864 5.926 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.195 7.190 3.079 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.252 5.089 3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.997 5.643 4.852 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.524 3.838 6.049 1.00 0.00 H new ATOM 307 N PRO A 24 -8.205 6.100 2.042 1.00 0.00 N ATOM 308 CA PRO A 24 -9.465 5.684 1.420 1.00 0.00 C ATOM 309 C PRO A 24 -9.724 4.190 1.578 1.00 0.00 C ATOM 310 O PRO A 24 -9.763 3.450 0.595 1.00 0.00 O ATOM 311 CB PRO A 24 -9.267 6.039 -0.056 1.00 0.00 C ATOM 312 CG PRO A 24 -7.790 6.018 -0.255 1.00 0.00 C ATOM 313 CD PRO A 24 -7.190 6.479 1.044 1.00 0.00 C ATOM 0 HA PRO A 24 -10.326 6.172 1.878 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.765 5.320 -0.707 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.684 7.019 -0.287 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.445 5.016 -0.510 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.497 6.674 -1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.234 5.994 1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.008 7.554 1.044 1.00 0.00 H new ATOM 321 N MET A 25 -9.900 3.752 2.821 1.00 0.00 N ATOM 322 CA MET A 25 -10.157 2.346 3.106 1.00 0.00 C ATOM 323 C MET A 25 -10.837 2.181 4.462 1.00 0.00 C ATOM 324 O MET A 25 -10.331 2.648 5.482 1.00 0.00 O ATOM 325 CB MET A 25 -8.850 1.551 3.079 1.00 0.00 C ATOM 326 CG MET A 25 -8.631 0.785 1.784 1.00 0.00 C ATOM 327 SD MET A 25 -9.090 -0.954 1.920 1.00 0.00 S ATOM 328 CE MET A 25 -10.640 -0.827 2.808 1.00 0.00 C ATOM 0 H MET A 25 -9.869 4.351 3.646 1.00 0.00 H new ATOM 0 HA MET A 25 -10.825 1.961 2.335 1.00 0.00 H new ATOM 0 HB2 MET A 25 -8.015 2.235 3.233 1.00 0.00 H new ATOM 0 HB3 MET A 25 -8.844 0.849 3.912 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.214 1.250 0.989 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.582 0.859 1.496 1.00 0.00 H new ATOM 0 HE1 MET A 25 -11.153 -1.789 2.784 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.445 -0.546 3.843 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.267 -0.069 2.338 1.00 0.00 H new ATOM 338 N LYS A 26 -11.987 1.516 4.464 1.00 0.00 N ATOM 339 CA LYS A 26 -12.737 1.289 5.694 1.00 0.00 C ATOM 340 C LYS A 26 -12.785 -0.197 6.036 1.00 0.00 C ATOM 341 O LYS A 26 -12.871 -1.046 5.148 1.00 0.00 O ATOM 342 CB LYS A 26 -14.160 1.837 5.557 1.00 0.00 C ATOM 343 CG LYS A 26 -14.219 3.229 4.951 1.00 0.00 C ATOM 344 CD LYS A 26 -15.412 4.013 5.473 1.00 0.00 C ATOM 345 CE LYS A 26 -15.682 5.246 4.624 1.00 0.00 C ATOM 346 NZ LYS A 26 -17.009 5.848 4.928 1.00 0.00 N ATOM 0 H LYS A 26 -12.420 1.125 3.628 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.228 1.814 6.502 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.745 1.156 4.939 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -14.629 1.858 6.541 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.299 3.767 5.182 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -14.279 3.152 3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -16.295 3.374 5.479 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -15.229 4.313 6.505 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.900 5.985 4.797 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -15.638 4.977 3.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -17.156 6.686 4.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -17.758 5.152 4.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -17.042 6.128 5.929 1.00 0.00 H new ATOM 360 N LEU A 27 -12.729 -0.504 7.327 1.00 0.00 N ATOM 361 CA LEU A 27 -12.767 -1.888 7.787 1.00 0.00 C ATOM 362 C LEU A 27 -13.948 -2.118 8.724 1.00 0.00 C ATOM 363 O LEU A 27 -14.914 -2.793 8.368 1.00 0.00 O ATOM 364 CB LEU A 27 -11.460 -2.247 8.497 1.00 0.00 C ATOM 365 CG LEU A 27 -10.211 -1.507 8.017 1.00 0.00 C ATOM 366 CD1 LEU A 27 -10.265 -1.286 6.514 1.00 0.00 C ATOM 367 CD2 LEU A 27 -10.064 -0.180 8.748 1.00 0.00 C ATOM 0 H LEU A 27 -12.657 0.187 8.074 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.888 -2.531 6.915 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.584 -2.056 9.563 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.290 -3.318 8.383 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.339 -2.122 8.241 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.368 -0.758 6.191 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.322 -2.249 6.006 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.145 -0.692 6.265 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.170 0.333 8.394 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.939 0.441 8.555 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.978 -0.362 9.819 1.00 0.00 H new ATOM 379 N SER A 28 -13.865 -1.551 9.923 1.00 0.00 N ATOM 380 CA SER A 28 -14.926 -1.695 10.913 1.00 0.00 C ATOM 381 C SER A 28 -14.489 -1.137 12.263 1.00 0.00 C ATOM 382 O SER A 28 -13.470 -0.454 12.365 1.00 0.00 O ATOM 383 CB SER A 28 -15.319 -3.167 11.059 1.00 0.00 C ATOM 384 OG SER A 28 -16.684 -3.365 10.736 1.00 0.00 O ATOM 0 H SER A 28 -13.073 -0.987 10.233 1.00 0.00 H new ATOM 0 HA SER A 28 -15.791 -1.128 10.568 1.00 0.00 H new ATOM 0 HB2 SER A 28 -14.695 -3.779 10.408 1.00 0.00 H new ATOM 0 HB3 SER A 28 -15.132 -3.497 12.081 1.00 0.00 H new ATOM 0 HG SER A 28 -16.909 -4.314 10.835 1.00 0.00 H new ATOM 390 N ARG A 29 -15.268 -1.432 13.299 1.00 0.00 N ATOM 391 CA ARG A 29 -14.964 -0.959 14.644 1.00 0.00 C ATOM 392 C ARG A 29 -14.194 -2.016 15.431 1.00 0.00 C ATOM 393 O ARG A 29 -14.208 -2.021 16.662 1.00 0.00 O ATOM 394 CB ARG A 29 -16.252 -0.595 15.383 1.00 0.00 C ATOM 395 CG ARG A 29 -17.004 0.569 14.759 1.00 0.00 C ATOM 396 CD ARG A 29 -18.183 0.996 15.620 1.00 0.00 C ATOM 397 NE ARG A 29 -18.901 -0.150 16.173 1.00 0.00 N ATOM 398 CZ ARG A 29 -19.736 -0.904 15.467 1.00 0.00 C ATOM 399 NH1 ARG A 29 -19.957 -0.636 14.188 1.00 0.00 N ATOM 400 NH2 ARG A 29 -20.351 -1.930 16.041 1.00 0.00 N ATOM 0 H ARG A 29 -16.115 -1.997 13.232 1.00 0.00 H new ATOM 0 HA ARG A 29 -14.340 -0.070 14.557 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -16.905 -1.467 15.408 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -16.010 -0.348 16.417 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -16.326 1.412 14.625 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.359 0.285 13.768 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -17.827 1.628 16.434 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -18.868 1.599 15.024 1.00 0.00 H new ATOM 0 HE ARG A 29 -18.753 -0.384 17.155 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -19.485 0.151 13.743 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -20.599 -1.217 13.649 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -20.183 -2.140 17.025 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -20.992 -2.509 15.498 1.00 0.00 H new ATOM 414 N ARG A 30 -13.524 -2.911 14.711 1.00 0.00 N ATOM 415 CA ARG A 30 -12.751 -3.974 15.342 1.00 0.00 C ATOM 416 C ARG A 30 -11.458 -4.233 14.575 1.00 0.00 C ATOM 417 O ARG A 30 -10.408 -4.476 15.171 1.00 0.00 O ATOM 418 CB ARG A 30 -13.578 -5.258 15.419 1.00 0.00 C ATOM 419 CG ARG A 30 -15.059 -5.016 15.655 1.00 0.00 C ATOM 420 CD ARG A 30 -15.746 -6.257 16.203 1.00 0.00 C ATOM 421 NE ARG A 30 -15.277 -7.476 15.551 1.00 0.00 N ATOM 422 CZ ARG A 30 -15.982 -8.600 15.499 1.00 0.00 C ATOM 423 NH1 ARG A 30 -17.183 -8.660 16.057 1.00 0.00 N ATOM 424 NH2 ARG A 30 -15.486 -9.668 14.886 1.00 0.00 N ATOM 0 H ARG A 30 -13.501 -2.921 13.691 1.00 0.00 H new ATOM 0 HA ARG A 30 -12.496 -3.654 16.352 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -13.453 -5.816 14.491 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.188 -5.883 16.222 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -15.187 -4.189 16.354 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.534 -4.719 14.720 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.565 -6.327 17.276 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.823 -6.165 16.067 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.357 -7.464 15.111 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -17.568 -7.841 16.528 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.722 -9.525 16.015 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.563 -9.626 14.455 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -16.028 -10.531 14.847 1.00 0.00 H new ATOM 438 N ASP A 31 -11.541 -4.182 13.250 1.00 0.00 N ATOM 439 CA ASP A 31 -10.378 -4.411 12.401 1.00 0.00 C ATOM 440 C ASP A 31 -9.622 -3.109 12.152 1.00 0.00 C ATOM 441 O ASP A 31 -8.700 -3.060 11.337 1.00 0.00 O ATOM 442 CB ASP A 31 -10.806 -5.029 11.069 1.00 0.00 C ATOM 443 CG ASP A 31 -11.174 -6.494 11.203 1.00 0.00 C ATOM 444 OD1 ASP A 31 -10.884 -7.083 12.265 1.00 0.00 O ATOM 445 OD2 ASP A 31 -11.750 -7.051 10.245 1.00 0.00 O ATOM 0 H ASP A 31 -12.402 -3.984 12.741 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.713 -5.104 12.917 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.659 -4.478 10.673 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.996 -4.925 10.347 1.00 0.00 H new ATOM 450 N LEU A 32 -10.019 -2.056 12.858 1.00 0.00 N ATOM 451 CA LEU A 32 -9.380 -0.753 12.713 1.00 0.00 C ATOM 452 C LEU A 32 -7.921 -0.810 13.152 1.00 0.00 C ATOM 453 O LEU A 32 -7.015 -0.374 12.441 1.00 0.00 O ATOM 454 CB LEU A 32 -10.130 0.299 13.532 1.00 0.00 C ATOM 455 CG LEU A 32 -10.119 1.721 12.971 1.00 0.00 C ATOM 456 CD1 LEU A 32 -8.710 2.294 12.998 1.00 0.00 C ATOM 457 CD2 LEU A 32 -10.678 1.741 11.556 1.00 0.00 C ATOM 0 H LEU A 32 -10.780 -2.079 13.536 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.413 -0.475 11.659 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.167 -0.021 13.635 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.703 0.322 14.534 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.755 2.344 13.600 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.721 3.307 12.595 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.346 2.316 14.025 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -8.052 1.670 12.393 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -10.662 2.761 11.173 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -10.069 1.103 10.915 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.704 1.372 11.565 1.00 0.00 H new ATOM 469 N PRO A 33 -7.685 -1.363 14.351 1.00 0.00 N ATOM 470 CA PRO A 33 -6.336 -1.494 14.911 1.00 0.00 C ATOM 471 C PRO A 33 -5.494 -2.521 14.162 1.00 0.00 C ATOM 472 O PRO A 33 -4.267 -2.435 14.141 1.00 0.00 O ATOM 473 CB PRO A 33 -6.592 -1.957 16.348 1.00 0.00 C ATOM 474 CG PRO A 33 -7.918 -2.634 16.297 1.00 0.00 C ATOM 475 CD PRO A 33 -8.716 -1.904 15.252 1.00 0.00 C ATOM 0 HA PRO A 33 -5.774 -0.563 14.842 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.813 -2.638 16.689 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.604 -1.114 17.039 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.809 -3.687 16.039 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.415 -2.593 17.266 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.397 -2.573 14.727 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.322 -1.111 15.691 1.00 0.00 H new ATOM 483 N ALA A 34 -6.162 -3.492 13.548 1.00 0.00 N ATOM 484 CA ALA A 34 -5.475 -4.535 12.796 1.00 0.00 C ATOM 485 C ALA A 34 -5.191 -4.084 11.367 1.00 0.00 C ATOM 486 O ALA A 34 -4.499 -4.771 10.615 1.00 0.00 O ATOM 487 CB ALA A 34 -6.299 -5.814 12.794 1.00 0.00 C ATOM 0 H ALA A 34 -7.178 -3.578 13.557 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.520 -4.732 13.284 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.774 -6.584 12.229 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.447 -6.153 13.819 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.268 -5.622 12.332 1.00 0.00 H new ATOM 493 N HIS A 35 -5.731 -2.927 10.998 1.00 0.00 N ATOM 494 CA HIS A 35 -5.535 -2.385 9.659 1.00 0.00 C ATOM 495 C HIS A 35 -4.444 -1.318 9.658 1.00 0.00 C ATOM 496 O HIS A 35 -3.697 -1.180 8.689 1.00 0.00 O ATOM 497 CB HIS A 35 -6.842 -1.794 9.129 1.00 0.00 C ATOM 498 CG HIS A 35 -6.654 -0.874 7.961 1.00 0.00 C ATOM 499 ND1 HIS A 35 -6.668 0.477 7.888 1.00 0.00 N flip ATOM 500 CD2 HIS A 35 -6.419 -1.324 6.679 1.00 0.00 C flip ATOM 501 CE1 HIS A 35 -6.443 0.816 6.576 1.00 0.00 C flip ATOM 502 NE2 HIS A 35 -6.296 -0.289 5.868 1.00 0.00 N flip ATOM 0 H HIS A 35 -6.308 -2.347 11.608 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.222 -3.200 9.007 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.507 -2.607 8.837 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.338 -1.250 9.933 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.347 -2.360 6.384 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.394 1.822 6.187 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.118 -0.335 4.865 1.00 0.00 H new ATOM 510 N LEU A 36 -4.358 -0.566 10.750 1.00 0.00 N ATOM 511 CA LEU A 36 -3.359 0.489 10.875 1.00 0.00 C ATOM 512 C LEU A 36 -2.005 -0.088 11.277 1.00 0.00 C ATOM 513 O LEU A 36 -1.003 0.624 11.315 1.00 0.00 O ATOM 514 CB LEU A 36 -3.810 1.526 11.905 1.00 0.00 C ATOM 515 CG LEU A 36 -5.060 2.330 11.546 1.00 0.00 C ATOM 516 CD1 LEU A 36 -5.687 2.929 12.795 1.00 0.00 C ATOM 517 CD2 LEU A 36 -4.721 3.421 10.540 1.00 0.00 C ATOM 0 H LEU A 36 -4.968 -0.667 11.561 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.254 0.972 9.904 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.991 1.015 12.850 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.989 2.224 12.072 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.784 1.655 11.090 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.575 3.498 12.519 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.966 2.129 13.481 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.969 3.590 13.281 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.622 3.983 10.296 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.979 4.094 10.969 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.319 2.968 9.634 1.00 0.00 H new ATOM 529 N GLN A 37 -1.985 -1.384 11.575 1.00 0.00 N ATOM 530 CA GLN A 37 -0.754 -2.056 11.972 1.00 0.00 C ATOM 531 C GLN A 37 0.064 -2.462 10.750 1.00 0.00 C ATOM 532 O GLN A 37 1.192 -2.003 10.565 1.00 0.00 O ATOM 533 CB GLN A 37 -1.072 -3.290 12.819 1.00 0.00 C ATOM 534 CG GLN A 37 0.094 -4.256 12.949 1.00 0.00 C ATOM 535 CD GLN A 37 1.198 -3.722 13.841 1.00 0.00 C ATOM 536 OE1 GLN A 37 1.862 -2.664 13.393 1.00 0.00 O flip ATOM 537 NE2 GLN A 37 1.451 -4.256 14.922 1.00 0.00 N flip ATOM 0 H GLN A 37 -2.806 -1.988 11.549 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.164 -1.357 12.566 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.379 -2.968 13.814 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.920 -3.814 12.378 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.267 -5.203 13.351 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.501 -4.464 11.959 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.915 -5.068 15.228 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.197 -3.886 15.512 1.00 0.00 H new ATOM 546 N HIS A 38 -0.512 -3.324 9.918 1.00 0.00 N ATOM 547 CA HIS A 38 0.164 -3.791 8.713 1.00 0.00 C ATOM 548 C HIS A 38 -0.842 -4.078 7.602 1.00 0.00 C ATOM 549 O HIS A 38 -0.651 -4.992 6.800 1.00 0.00 O ATOM 550 CB HIS A 38 0.980 -5.048 9.015 1.00 0.00 C ATOM 551 CG HIS A 38 0.139 -6.254 9.298 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.467 -7.520 8.859 1.00 0.00 N ATOM 553 CD2 HIS A 38 -1.022 -6.384 9.982 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.457 -8.375 9.260 1.00 0.00 C ATOM 555 NE2 HIS A 38 -1.372 -7.711 9.944 1.00 0.00 N ATOM 0 H HIS A 38 -1.445 -3.713 10.056 1.00 0.00 H new ATOM 0 HA HIS A 38 0.837 -3.003 8.375 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.632 -5.260 8.168 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.625 -4.855 9.873 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.571 -5.591 10.468 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.463 -9.437 9.062 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -2.203 -8.118 10.374 1.00 0.00 H new ATOM 563 N ASP A 39 -1.913 -3.293 7.564 1.00 0.00 N ATOM 564 CA ASP A 39 -2.949 -3.462 6.551 1.00 0.00 C ATOM 565 C ASP A 39 -3.422 -2.110 6.026 1.00 0.00 C ATOM 566 O ASP A 39 -4.434 -2.022 5.331 1.00 0.00 O ATOM 567 CB ASP A 39 -4.132 -4.241 7.128 1.00 0.00 C ATOM 568 CG ASP A 39 -4.375 -5.548 6.398 1.00 0.00 C ATOM 569 OD1 ASP A 39 -4.305 -5.554 5.151 1.00 0.00 O ATOM 570 OD2 ASP A 39 -4.634 -6.565 7.074 1.00 0.00 O ATOM 0 H ASP A 39 -2.087 -2.534 8.222 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.523 -4.025 5.720 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.949 -4.446 8.183 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.030 -3.625 7.074 1.00 0.00 H new ATOM 575 N CYS A 40 -2.683 -1.059 6.364 1.00 0.00 N ATOM 576 CA CYS A 40 -3.027 0.290 5.929 1.00 0.00 C ATOM 577 C CYS A 40 -2.020 0.803 4.903 1.00 0.00 C ATOM 578 O CYS A 40 -0.808 0.665 5.063 1.00 0.00 O ATOM 579 CB CYS A 40 -3.078 1.238 7.128 1.00 0.00 C ATOM 580 SG CYS A 40 -3.497 2.958 6.699 1.00 0.00 S ATOM 0 H CYS A 40 -1.842 -1.115 6.938 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.011 0.255 5.461 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.812 0.864 7.842 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.110 1.225 7.629 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.630 3.279 7.250 1.00 0.00 H new ATOM 585 N PRO A 41 -2.534 1.410 3.823 1.00 0.00 N ATOM 586 CA PRO A 41 -1.699 1.957 2.750 1.00 0.00 C ATOM 587 C PRO A 41 -0.919 3.190 3.194 1.00 0.00 C ATOM 588 O PRO A 41 0.295 3.270 3.007 1.00 0.00 O ATOM 589 CB PRO A 41 -2.713 2.327 1.664 1.00 0.00 C ATOM 590 CG PRO A 41 -3.987 2.559 2.400 1.00 0.00 C ATOM 591 CD PRO A 41 -3.970 1.610 3.566 1.00 0.00 C ATOM 0 HA PRO A 41 -0.942 1.246 2.420 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.402 3.219 1.119 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.819 1.527 0.932 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.059 3.592 2.739 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.848 2.373 1.758 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.479 2.030 4.434 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.470 0.671 3.327 1.00 0.00 H new ATOM 599 N LYS A 42 -1.625 4.150 3.782 1.00 0.00 N ATOM 600 CA LYS A 42 -0.999 5.380 4.254 1.00 0.00 C ATOM 601 C LYS A 42 -0.507 5.223 5.689 1.00 0.00 C ATOM 602 O LYS A 42 -0.414 6.199 6.434 1.00 0.00 O ATOM 603 CB LYS A 42 -1.988 6.545 4.168 1.00 0.00 C ATOM 604 CG LYS A 42 -2.783 6.573 2.874 1.00 0.00 C ATOM 605 CD LYS A 42 -2.188 7.551 1.875 1.00 0.00 C ATOM 606 CE LYS A 42 -2.385 8.992 2.320 1.00 0.00 C ATOM 607 NZ LYS A 42 -1.313 9.885 1.800 1.00 0.00 N ATOM 0 H LYS A 42 -2.631 4.100 3.943 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.142 5.591 3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.680 6.486 5.008 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.442 7.483 4.270 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.805 5.574 2.438 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.815 6.851 3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.124 7.348 1.756 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.652 7.404 0.900 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.355 9.349 1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.399 9.037 3.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.483 10.858 2.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.390 9.559 2.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.316 9.862 0.760 1.00 0.00 H new ATOM 621 N ARG A 43 -0.191 3.990 6.070 1.00 0.00 N ATOM 622 CA ARG A 43 0.293 3.706 7.416 1.00 0.00 C ATOM 623 C ARG A 43 1.391 4.687 7.817 1.00 0.00 C ATOM 624 O ARG A 43 1.676 4.863 9.002 1.00 0.00 O ATOM 625 CB ARG A 43 0.819 2.272 7.500 1.00 0.00 C ATOM 626 CG ARG A 43 1.737 1.892 6.350 1.00 0.00 C ATOM 627 CD ARG A 43 1.901 0.384 6.243 1.00 0.00 C ATOM 628 NE ARG A 43 3.150 -0.075 6.843 1.00 0.00 N ATOM 629 CZ ARG A 43 3.311 -0.271 8.147 1.00 0.00 C ATOM 630 NH1 ARG A 43 2.306 -0.049 8.983 1.00 0.00 N ATOM 631 NH2 ARG A 43 4.479 -0.690 8.618 1.00 0.00 N ATOM 0 H ARG A 43 -0.261 3.171 5.466 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.542 3.820 8.107 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.356 2.146 8.440 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.027 1.584 7.521 1.00 0.00 H new ATOM 0 HG2 ARG A 43 1.333 2.282 5.416 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.713 2.356 6.493 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.061 -0.108 6.734 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.874 0.090 5.194 1.00 0.00 H new ATOM 0 HE ARG A 43 3.943 -0.255 6.227 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.407 0.273 8.625 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.432 -0.200 9.984 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.255 -0.862 7.978 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.601 -0.840 9.620 1.00 0.00 H new ATOM 645 N ARG A 44 2.003 5.320 6.823 1.00 0.00 N ATOM 646 CA ARG A 44 3.071 6.282 7.072 1.00 0.00 C ATOM 647 C ARG A 44 4.379 5.568 7.398 1.00 0.00 C ATOM 648 O ARG A 44 4.979 5.798 8.449 1.00 0.00 O ATOM 649 CB ARG A 44 2.687 7.216 8.221 1.00 0.00 C ATOM 650 CG ARG A 44 1.244 7.691 8.163 1.00 0.00 C ATOM 651 CD ARG A 44 0.935 8.375 6.840 1.00 0.00 C ATOM 652 NE ARG A 44 1.721 9.592 6.657 1.00 0.00 N ATOM 653 CZ ARG A 44 1.401 10.550 5.794 1.00 0.00 C ATOM 654 NH1 ARG A 44 0.317 10.433 5.040 1.00 0.00 N ATOM 655 NH2 ARG A 44 2.166 11.629 5.684 1.00 0.00 N ATOM 0 H ARG A 44 1.778 5.185 5.837 1.00 0.00 H new ATOM 0 HA ARG A 44 3.214 6.871 6.166 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.854 6.702 9.167 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.347 8.083 8.209 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.575 6.842 8.300 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.054 8.382 8.984 1.00 0.00 H new ATOM 0 HD2 ARG A 44 1.137 7.686 6.020 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.126 8.619 6.797 1.00 0.00 H new ATOM 0 HE ARG A 44 2.561 9.713 7.222 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.274 9.606 5.122 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.074 11.170 4.378 1.00 0.00 H new ATOM 0 HH21 ARG A 44 3.001 11.723 6.262 1.00 0.00 H new ATOM 0 HH22 ARG A 44 1.919 12.364 5.021 1.00 0.00 H new ATOM 669 N LEU A 45 4.816 4.701 6.491 1.00 0.00 N ATOM 670 CA LEU A 45 6.054 3.953 6.682 1.00 0.00 C ATOM 671 C LEU A 45 6.796 3.782 5.360 1.00 0.00 C ATOM 672 O LEU A 45 6.415 2.963 4.523 1.00 0.00 O ATOM 673 CB LEU A 45 5.756 2.583 7.293 1.00 0.00 C ATOM 674 CG LEU A 45 5.678 2.532 8.820 1.00 0.00 C ATOM 675 CD1 LEU A 45 4.238 2.686 9.286 1.00 0.00 C ATOM 676 CD2 LEU A 45 6.273 1.232 9.341 1.00 0.00 C ATOM 0 H LEU A 45 4.332 4.499 5.616 1.00 0.00 H new ATOM 0 HA LEU A 45 6.689 4.518 7.364 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.809 2.225 6.889 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.527 1.886 6.965 1.00 0.00 H new ATOM 0 HG LEU A 45 6.259 3.361 9.223 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.202 2.647 10.375 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.845 3.643 8.944 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.634 1.878 8.874 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.209 1.213 10.429 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.719 0.388 8.930 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.318 1.163 9.038 1.00 0.00 H new ATOM 688 N LYS A 46 7.859 4.558 5.179 1.00 0.00 N ATOM 689 CA LYS A 46 8.658 4.491 3.961 1.00 0.00 C ATOM 690 C LYS A 46 10.097 4.094 4.276 1.00 0.00 C ATOM 691 O LYS A 46 10.618 4.407 5.347 1.00 0.00 O ATOM 692 CB LYS A 46 8.636 5.839 3.238 1.00 0.00 C ATOM 693 CG LYS A 46 8.850 5.728 1.738 1.00 0.00 C ATOM 694 CD LYS A 46 8.541 7.038 1.032 1.00 0.00 C ATOM 695 CE LYS A 46 8.110 6.806 -0.408 1.00 0.00 C ATOM 696 NZ LYS A 46 6.651 6.526 -0.511 1.00 0.00 N ATOM 0 H LYS A 46 8.188 5.241 5.861 1.00 0.00 H new ATOM 0 HA LYS A 46 8.224 3.731 3.312 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.679 6.327 3.425 1.00 0.00 H new ATOM 0 HB3 LYS A 46 9.409 6.481 3.660 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.882 5.440 1.537 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.215 4.939 1.336 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.752 7.565 1.569 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.422 7.679 1.051 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.355 7.684 -1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.671 5.969 -0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.428 6.192 -1.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 6.388 5.794 0.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.116 7.396 -0.314 1.00 0.00 H new ATOM 710 N CYS A 47 10.734 3.404 3.336 1.00 0.00 N ATOM 711 CA CYS A 47 12.113 2.965 3.511 1.00 0.00 C ATOM 712 C CYS A 47 13.084 4.125 3.307 1.00 0.00 C ATOM 713 O CYS A 47 12.957 4.892 2.353 1.00 0.00 O ATOM 714 CB CYS A 47 12.439 1.835 2.533 1.00 0.00 C ATOM 715 SG CYS A 47 14.105 1.128 2.743 1.00 0.00 S ATOM 0 H CYS A 47 10.317 3.137 2.445 1.00 0.00 H new ATOM 0 HA CYS A 47 12.223 2.597 4.531 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.701 1.041 2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.341 2.211 1.514 1.00 0.00 H new ATOM 0 HG CYS A 47 14.055 0.143 3.590 1.00 0.00 H new ATOM 720 N GLU A 48 14.052 4.246 4.210 1.00 0.00 N ATOM 721 CA GLU A 48 15.043 5.313 4.129 1.00 0.00 C ATOM 722 C GLU A 48 16.177 4.930 3.182 1.00 0.00 C ATOM 723 O GLU A 48 17.276 5.481 3.257 1.00 0.00 O ATOM 724 CB GLU A 48 15.605 5.624 5.517 1.00 0.00 C ATOM 725 CG GLU A 48 16.527 4.543 6.057 1.00 0.00 C ATOM 726 CD GLU A 48 16.870 4.745 7.520 1.00 0.00 C ATOM 727 OE1 GLU A 48 15.997 4.482 8.374 1.00 0.00 O ATOM 728 OE2 GLU A 48 18.008 5.167 7.811 1.00 0.00 O ATOM 0 H GLU A 48 14.171 3.619 5.006 1.00 0.00 H new ATOM 0 HA GLU A 48 14.551 6.203 3.738 1.00 0.00 H new ATOM 0 HB2 GLU A 48 16.150 6.567 5.476 1.00 0.00 H new ATOM 0 HB3 GLU A 48 14.777 5.764 6.212 1.00 0.00 H new ATOM 0 HG2 GLU A 48 16.053 3.570 5.930 1.00 0.00 H new ATOM 0 HG3 GLU A 48 17.446 4.529 5.471 1.00 0.00 H new ATOM 735 N PHE A 49 15.903 3.981 2.293 1.00 0.00 N ATOM 736 CA PHE A 49 16.900 3.523 1.333 1.00 0.00 C ATOM 737 C PHE A 49 16.363 3.609 -0.093 1.00 0.00 C ATOM 738 O PHE A 49 16.860 4.385 -0.910 1.00 0.00 O ATOM 739 CB PHE A 49 17.318 2.085 1.646 1.00 0.00 C ATOM 740 CG PHE A 49 17.957 1.927 2.996 1.00 0.00 C ATOM 741 CD1 PHE A 49 18.865 2.864 3.461 1.00 0.00 C ATOM 742 CD2 PHE A 49 17.649 0.841 3.800 1.00 0.00 C ATOM 743 CE1 PHE A 49 19.456 2.720 4.702 1.00 0.00 C ATOM 744 CE2 PHE A 49 18.236 0.692 5.043 1.00 0.00 C ATOM 745 CZ PHE A 49 19.140 1.634 5.495 1.00 0.00 C ATOM 0 H PHE A 49 14.999 3.514 2.218 1.00 0.00 H new ATOM 0 HA PHE A 49 17.771 4.173 1.414 1.00 0.00 H new ATOM 0 HB2 PHE A 49 16.441 1.440 1.590 1.00 0.00 H new ATOM 0 HB3 PHE A 49 18.015 1.743 0.881 1.00 0.00 H new ATOM 0 HD1 PHE A 49 19.114 3.717 2.847 1.00 0.00 H new ATOM 0 HD2 PHE A 49 16.942 0.102 3.452 1.00 0.00 H new ATOM 0 HE1 PHE A 49 20.165 3.456 5.052 1.00 0.00 H new ATOM 0 HE2 PHE A 49 17.988 -0.159 5.660 1.00 0.00 H new ATOM 0 HZ PHE A 49 19.599 1.521 6.466 1.00 0.00 H new ATOM 755 N CYS A 50 15.344 2.807 -0.384 1.00 0.00 N ATOM 756 CA CYS A 50 14.738 2.790 -1.710 1.00 0.00 C ATOM 757 C CYS A 50 13.641 3.846 -1.820 1.00 0.00 C ATOM 758 O CYS A 50 13.231 4.217 -2.919 1.00 0.00 O ATOM 759 CB CYS A 50 14.161 1.406 -2.013 1.00 0.00 C ATOM 760 SG CYS A 50 13.034 0.773 -0.729 1.00 0.00 S ATOM 0 H CYS A 50 14.920 2.160 0.281 1.00 0.00 H new ATOM 0 HA CYS A 50 15.514 3.020 -2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 50 13.627 1.447 -2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 50 14.983 0.701 -2.140 1.00 0.00 H new ATOM 0 HG CYS A 50 13.618 0.837 0.431 1.00 0.00 H new ATOM 765 N GLY A 51 13.171 4.325 -0.672 1.00 0.00 N ATOM 766 CA GLY A 51 12.127 5.332 -0.661 1.00 0.00 C ATOM 767 C GLY A 51 10.823 4.822 -1.242 1.00 0.00 C ATOM 768 O GLY A 51 10.302 5.386 -2.205 1.00 0.00 O ATOM 0 H GLY A 51 13.495 4.033 0.250 1.00 0.00 H new ATOM 0 HA2 GLY A 51 11.959 5.666 0.363 1.00 0.00 H new ATOM 0 HA3 GLY A 51 12.459 6.201 -1.229 1.00 0.00 H new ATOM 772 N CYS A 52 10.295 3.752 -0.657 1.00 0.00 N ATOM 773 CA CYS A 52 9.045 3.164 -1.124 1.00 0.00 C ATOM 774 C CYS A 52 8.212 2.654 0.048 1.00 0.00 C ATOM 775 O CYS A 52 8.654 1.791 0.806 1.00 0.00 O ATOM 776 CB CYS A 52 9.328 2.021 -2.100 1.00 0.00 C ATOM 777 SG CYS A 52 10.046 2.554 -3.672 1.00 0.00 S ATOM 0 H CYS A 52 10.713 3.274 0.141 1.00 0.00 H new ATOM 0 HA CYS A 52 8.478 3.939 -1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 52 10.006 1.311 -1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 52 8.398 1.489 -2.299 1.00 0.00 H new ATOM 0 HG CYS A 52 10.328 3.822 -3.613 1.00 0.00 H new ATOM 783 N ASP A 53 7.007 3.194 0.190 1.00 0.00 N ATOM 784 CA ASP A 53 6.113 2.795 1.271 1.00 0.00 C ATOM 785 C ASP A 53 6.056 1.275 1.394 1.00 0.00 C ATOM 786 O ASP A 53 6.280 0.554 0.422 1.00 0.00 O ATOM 787 CB ASP A 53 4.709 3.352 1.032 1.00 0.00 C ATOM 788 CG ASP A 53 3.961 2.596 -0.048 1.00 0.00 C ATOM 789 OD1 ASP A 53 3.439 1.500 0.247 1.00 0.00 O ATOM 790 OD2 ASP A 53 3.898 3.099 -1.189 1.00 0.00 O ATOM 0 H ASP A 53 6.626 3.909 -0.430 1.00 0.00 H new ATOM 0 HA ASP A 53 6.504 3.204 2.203 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.141 3.308 1.961 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.781 4.403 0.752 1.00 0.00 H new ATOM 795 N PHE A 54 5.756 0.795 2.597 1.00 0.00 N ATOM 796 CA PHE A 54 5.672 -0.638 2.849 1.00 0.00 C ATOM 797 C PHE A 54 4.647 -0.940 3.938 1.00 0.00 C ATOM 798 O PHE A 54 3.979 -0.038 4.443 1.00 0.00 O ATOM 799 CB PHE A 54 7.041 -1.188 3.255 1.00 0.00 C ATOM 800 CG PHE A 54 7.967 -1.410 2.093 1.00 0.00 C ATOM 801 CD1 PHE A 54 7.701 -2.396 1.158 1.00 0.00 C ATOM 802 CD2 PHE A 54 9.102 -0.632 1.937 1.00 0.00 C ATOM 803 CE1 PHE A 54 8.551 -2.603 0.088 1.00 0.00 C ATOM 804 CE2 PHE A 54 9.957 -0.834 0.869 1.00 0.00 C ATOM 805 CZ PHE A 54 9.680 -1.820 -0.057 1.00 0.00 C ATOM 0 H PHE A 54 5.567 1.378 3.412 1.00 0.00 H new ATOM 0 HA PHE A 54 5.352 -1.125 1.928 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.509 -0.496 3.955 1.00 0.00 H new ATOM 0 HB3 PHE A 54 6.902 -2.131 3.784 1.00 0.00 H new ATOM 0 HD1 PHE A 54 6.819 -3.010 1.266 1.00 0.00 H new ATOM 0 HD2 PHE A 54 9.322 0.142 2.658 1.00 0.00 H new ATOM 0 HE1 PHE A 54 8.333 -3.376 -0.634 1.00 0.00 H new ATOM 0 HE2 PHE A 54 10.840 -0.222 0.759 1.00 0.00 H new ATOM 0 HZ PHE A 54 10.345 -1.979 -0.893 1.00 0.00 H new ATOM 815 N SER A 55 4.528 -2.215 4.294 1.00 0.00 N ATOM 816 CA SER A 55 3.582 -2.637 5.320 1.00 0.00 C ATOM 817 C SER A 55 4.298 -2.917 6.638 1.00 0.00 C ATOM 818 O SER A 55 5.494 -2.664 6.773 1.00 0.00 O ATOM 819 CB SER A 55 2.825 -3.886 4.863 1.00 0.00 C ATOM 820 OG SER A 55 2.690 -3.913 3.452 1.00 0.00 O ATOM 0 H SER A 55 5.075 -2.974 3.887 1.00 0.00 H new ATOM 0 HA SER A 55 2.871 -1.826 5.478 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.354 -4.778 5.198 1.00 0.00 H new ATOM 0 HB3 SER A 55 1.839 -3.907 5.326 1.00 0.00 H new ATOM 0 HG SER A 55 2.205 -4.721 3.185 1.00 0.00 H new ATOM 826 N GLY A 56 3.555 -3.440 7.608 1.00 0.00 N ATOM 827 CA GLY A 56 4.134 -3.746 8.903 1.00 0.00 C ATOM 828 C GLY A 56 5.015 -4.979 8.868 1.00 0.00 C ATOM 829 O GLY A 56 6.223 -4.892 9.085 1.00 0.00 O ATOM 0 H GLY A 56 2.562 -3.657 7.520 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.721 -2.894 9.246 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.335 -3.895 9.629 1.00 0.00 H new ATOM 833 N GLU A 57 4.408 -6.130 8.597 1.00 0.00 N ATOM 834 CA GLU A 57 5.146 -7.386 8.537 1.00 0.00 C ATOM 835 C GLU A 57 6.257 -7.316 7.492 1.00 0.00 C ATOM 836 O GLU A 57 7.166 -8.145 7.481 1.00 0.00 O ATOM 837 CB GLU A 57 4.200 -8.545 8.215 1.00 0.00 C ATOM 838 CG GLU A 57 4.918 -9.835 7.855 1.00 0.00 C ATOM 839 CD GLU A 57 4.110 -11.069 8.205 1.00 0.00 C ATOM 840 OE1 GLU A 57 2.940 -11.154 7.774 1.00 0.00 O ATOM 841 OE2 GLU A 57 4.646 -11.949 8.910 1.00 0.00 O ATOM 0 H GLU A 57 3.408 -6.219 8.416 1.00 0.00 H new ATOM 0 HA GLU A 57 5.600 -7.557 9.513 1.00 0.00 H new ATOM 0 HB2 GLU A 57 3.555 -8.726 9.075 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.553 -8.256 7.387 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.136 -9.839 6.787 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.875 -9.872 8.376 1.00 0.00 H new ATOM 848 N ALA A 58 6.173 -6.321 6.615 1.00 0.00 N ATOM 849 CA ALA A 58 7.171 -6.141 5.568 1.00 0.00 C ATOM 850 C ALA A 58 8.206 -5.096 5.969 1.00 0.00 C ATOM 851 O ALA A 58 9.381 -5.412 6.156 1.00 0.00 O ATOM 852 CB ALA A 58 6.498 -5.746 4.261 1.00 0.00 C ATOM 0 H ALA A 58 5.425 -5.628 6.609 1.00 0.00 H new ATOM 0 HA ALA A 58 7.688 -7.090 5.426 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.255 -5.615 3.487 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.802 -6.529 3.959 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.955 -4.811 4.400 1.00 0.00 H new ATOM 858 N TYR A 59 7.763 -3.850 6.098 1.00 0.00 N ATOM 859 CA TYR A 59 8.653 -2.758 6.474 1.00 0.00 C ATOM 860 C TYR A 59 9.620 -3.196 7.570 1.00 0.00 C ATOM 861 O TYR A 59 10.702 -2.630 7.719 1.00 0.00 O ATOM 862 CB TYR A 59 7.841 -1.551 6.948 1.00 0.00 C ATOM 863 CG TYR A 59 8.685 -0.333 7.246 1.00 0.00 C ATOM 864 CD1 TYR A 59 9.550 -0.312 8.332 1.00 0.00 C ATOM 865 CD2 TYR A 59 8.617 0.797 6.441 1.00 0.00 C ATOM 866 CE1 TYR A 59 10.323 0.799 8.609 1.00 0.00 C ATOM 867 CE2 TYR A 59 9.387 1.913 6.709 1.00 0.00 C ATOM 868 CZ TYR A 59 10.238 1.909 7.794 1.00 0.00 C ATOM 869 OH TYR A 59 11.007 3.018 8.066 1.00 0.00 O ATOM 0 H TYR A 59 6.793 -3.571 5.948 1.00 0.00 H new ATOM 0 HA TYR A 59 9.232 -2.476 5.595 1.00 0.00 H new ATOM 0 HB2 TYR A 59 7.106 -1.296 6.184 1.00 0.00 H new ATOM 0 HB3 TYR A 59 7.286 -1.826 7.845 1.00 0.00 H new ATOM 0 HD1 TYR A 59 9.620 -1.180 8.971 1.00 0.00 H new ATOM 0 HD2 TYR A 59 7.951 0.804 5.591 1.00 0.00 H new ATOM 0 HE1 TYR A 59 10.990 0.799 9.459 1.00 0.00 H new ATOM 0 HE2 TYR A 59 9.323 2.783 6.072 1.00 0.00 H new ATOM 0 HH TYR A 59 10.999 3.620 7.293 1.00 0.00 H new ATOM 879 N GLU A 60 9.220 -4.208 8.334 1.00 0.00 N ATOM 880 CA GLU A 60 10.051 -4.722 9.416 1.00 0.00 C ATOM 881 C GLU A 60 11.116 -5.674 8.879 1.00 0.00 C ATOM 882 O GLU A 60 12.278 -5.613 9.282 1.00 0.00 O ATOM 883 CB GLU A 60 9.187 -5.439 10.456 1.00 0.00 C ATOM 884 CG GLU A 60 9.921 -6.542 11.200 1.00 0.00 C ATOM 885 CD GLU A 60 9.326 -6.819 12.567 1.00 0.00 C ATOM 886 OE1 GLU A 60 8.868 -5.857 13.220 1.00 0.00 O ATOM 887 OE2 GLU A 60 9.318 -7.995 12.984 1.00 0.00 O ATOM 0 H GLU A 60 8.327 -4.687 8.224 1.00 0.00 H new ATOM 0 HA GLU A 60 10.550 -3.877 9.890 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.819 -4.709 11.177 1.00 0.00 H new ATOM 0 HB3 GLU A 60 8.315 -5.865 9.960 1.00 0.00 H new ATOM 0 HG2 GLU A 60 9.896 -7.455 10.605 1.00 0.00 H new ATOM 0 HG3 GLU A 60 10.969 -6.264 11.313 1.00 0.00 H new ATOM 894 N SER A 61 10.711 -6.552 7.968 1.00 0.00 N ATOM 895 CA SER A 61 11.628 -7.521 7.379 1.00 0.00 C ATOM 896 C SER A 61 12.372 -6.913 6.194 1.00 0.00 C ATOM 897 O SER A 61 13.298 -7.517 5.651 1.00 0.00 O ATOM 898 CB SER A 61 10.866 -8.769 6.930 1.00 0.00 C ATOM 899 OG SER A 61 9.934 -8.459 5.909 1.00 0.00 O ATOM 0 H SER A 61 9.754 -6.613 7.621 1.00 0.00 H new ATOM 0 HA SER A 61 12.357 -7.803 8.139 1.00 0.00 H new ATOM 0 HB2 SER A 61 11.570 -9.518 6.568 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.345 -9.206 7.782 1.00 0.00 H new ATOM 0 HG SER A 61 9.769 -7.493 5.899 1.00 0.00 H new ATOM 905 N HIS A 62 11.961 -5.712 5.798 1.00 0.00 N ATOM 906 CA HIS A 62 12.589 -5.020 4.678 1.00 0.00 C ATOM 907 C HIS A 62 13.728 -4.127 5.160 1.00 0.00 C ATOM 908 O HIS A 62 14.591 -3.730 4.378 1.00 0.00 O ATOM 909 CB HIS A 62 11.555 -4.185 3.923 1.00 0.00 C ATOM 910 CG HIS A 62 12.131 -3.408 2.779 1.00 0.00 C ATOM 911 ND1 HIS A 62 12.812 -2.239 2.757 1.00 0.00 N flip ATOM 912 CD2 HIS A 62 12.035 -3.819 1.467 1.00 0.00 C flip ATOM 913 CE1 HIS A 62 13.113 -1.968 1.445 1.00 0.00 C flip ATOM 914 NE2 HIS A 62 12.634 -2.937 0.687 1.00 0.00 N flip ATOM 0 H HIS A 62 11.196 -5.198 6.236 1.00 0.00 H new ATOM 0 HA HIS A 62 13.001 -5.771 4.004 1.00 0.00 H new ATOM 0 HB2 HIS A 62 10.773 -4.844 3.546 1.00 0.00 H new ATOM 0 HB3 HIS A 62 11.081 -3.493 4.619 1.00 0.00 H new ATOM 0 HD1 HIS A 62 13.056 -1.666 3.565 1.00 0.00 H new ATOM 0 HD2 HIS A 62 11.546 -4.721 1.129 1.00 0.00 H new ATOM 0 HE1 HIS A 62 13.654 -1.103 1.091 1.00 0.00 H new ATOM 922 N GLU A 63 13.722 -3.814 6.453 1.00 0.00 N ATOM 923 CA GLU A 63 14.754 -2.966 7.038 1.00 0.00 C ATOM 924 C GLU A 63 16.038 -3.757 7.275 1.00 0.00 C ATOM 925 O GLU A 63 16.645 -3.670 8.341 1.00 0.00 O ATOM 926 CB GLU A 63 14.263 -2.363 8.355 1.00 0.00 C ATOM 927 CG GLU A 63 13.598 -3.371 9.276 1.00 0.00 C ATOM 928 CD GLU A 63 13.706 -2.986 10.739 1.00 0.00 C ATOM 929 OE1 GLU A 63 14.568 -2.143 11.067 1.00 0.00 O ATOM 930 OE2 GLU A 63 12.930 -3.526 11.554 1.00 0.00 O ATOM 0 H GLU A 63 13.015 -4.135 7.114 1.00 0.00 H new ATOM 0 HA GLU A 63 14.968 -2.161 6.336 1.00 0.00 H new ATOM 0 HB2 GLU A 63 15.108 -1.911 8.875 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.557 -1.562 8.137 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.546 -3.465 9.006 1.00 0.00 H new ATOM 0 HG3 GLU A 63 14.054 -4.350 9.127 1.00 0.00 H new ATOM 937 N GLY A 64 16.444 -4.529 6.271 1.00 0.00 N ATOM 938 CA GLY A 64 17.652 -5.324 6.390 1.00 0.00 C ATOM 939 C GLY A 64 18.136 -5.847 5.052 1.00 0.00 C ATOM 940 O GLY A 64 19.340 -5.936 4.812 1.00 0.00 O ATOM 0 H GLY A 64 15.958 -4.618 5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 64 18.437 -4.721 6.846 1.00 0.00 H new ATOM 0 HA3 GLY A 64 17.466 -6.164 7.059 1.00 0.00 H new ATOM 944 N MET A 65 17.196 -6.195 4.179 1.00 0.00 N ATOM 945 CA MET A 65 17.534 -6.712 2.858 1.00 0.00 C ATOM 946 C MET A 65 16.983 -5.805 1.762 1.00 0.00 C ATOM 947 O MET A 65 16.536 -6.279 0.717 1.00 0.00 O ATOM 948 CB MET A 65 16.986 -8.130 2.687 1.00 0.00 C ATOM 949 CG MET A 65 17.453 -9.096 3.764 1.00 0.00 C ATOM 950 SD MET A 65 17.017 -10.807 3.398 1.00 0.00 S ATOM 951 CE MET A 65 18.601 -11.454 2.869 1.00 0.00 C ATOM 0 H MET A 65 16.195 -6.128 4.363 1.00 0.00 H new ATOM 0 HA MET A 65 18.620 -6.737 2.772 1.00 0.00 H new ATOM 0 HB2 MET A 65 15.897 -8.093 2.691 1.00 0.00 H new ATOM 0 HB3 MET A 65 17.288 -8.512 1.712 1.00 0.00 H new ATOM 0 HG2 MET A 65 18.534 -9.016 3.874 1.00 0.00 H new ATOM 0 HG3 MET A 65 17.013 -8.809 4.719 1.00 0.00 H new ATOM 0 HE1 MET A 65 18.495 -12.507 2.608 1.00 0.00 H new ATOM 0 HE2 MET A 65 18.949 -10.897 1.999 1.00 0.00 H new ATOM 0 HE3 MET A 65 19.324 -11.352 3.678 1.00 0.00 H new ATOM 961 N CYS A 66 17.017 -4.500 2.008 1.00 0.00 N ATOM 962 CA CYS A 66 16.520 -3.527 1.043 1.00 0.00 C ATOM 963 C CYS A 66 17.165 -3.738 -0.324 1.00 0.00 C ATOM 964 O CYS A 66 18.367 -3.978 -0.441 1.00 0.00 O ATOM 965 CB CYS A 66 16.795 -2.104 1.534 1.00 0.00 C ATOM 966 SG CYS A 66 16.386 -0.807 0.322 1.00 0.00 S ATOM 0 H CYS A 66 17.384 -4.092 2.868 1.00 0.00 H new ATOM 0 HA CYS A 66 15.444 -3.669 0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 66 16.223 -1.929 2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 66 17.849 -2.020 1.799 1.00 0.00 H new ATOM 0 HG CYS A 66 15.437 -0.055 0.795 1.00 0.00 H new ATOM 971 N PRO A 67 16.348 -3.647 -1.384 1.00 0.00 N ATOM 972 CA PRO A 67 16.816 -3.825 -2.762 1.00 0.00 C ATOM 973 C PRO A 67 17.704 -2.675 -3.225 1.00 0.00 C ATOM 974 O PRO A 67 18.626 -2.872 -4.016 1.00 0.00 O ATOM 975 CB PRO A 67 15.519 -3.859 -3.575 1.00 0.00 C ATOM 976 CG PRO A 67 14.536 -3.100 -2.753 1.00 0.00 C ATOM 977 CD PRO A 67 14.904 -3.364 -1.319 1.00 0.00 C ATOM 0 HA PRO A 67 17.428 -4.720 -2.872 1.00 0.00 H new ATOM 0 HB2 PRO A 67 15.654 -3.400 -4.555 1.00 0.00 H new ATOM 0 HB3 PRO A 67 15.186 -4.883 -3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 67 14.580 -2.034 -2.977 1.00 0.00 H new ATOM 0 HG3 PRO A 67 13.518 -3.428 -2.961 1.00 0.00 H new ATOM 0 HD2 PRO A 67 14.691 -2.504 -0.685 1.00 0.00 H new ATOM 0 HD3 PRO A 67 14.347 -4.207 -0.910 1.00 0.00 H new ATOM 985 N GLN A 68 17.421 -1.476 -2.726 1.00 0.00 N ATOM 986 CA GLN A 68 18.195 -0.296 -3.090 1.00 0.00 C ATOM 987 C GLN A 68 18.730 0.408 -1.847 1.00 0.00 C ATOM 988 O GLN A 68 18.409 1.569 -1.594 1.00 0.00 O ATOM 989 CB GLN A 68 17.337 0.671 -3.908 1.00 0.00 C ATOM 990 CG GLN A 68 17.406 0.425 -5.407 1.00 0.00 C ATOM 991 CD GLN A 68 18.705 0.910 -6.019 1.00 0.00 C ATOM 992 OE1 GLN A 68 19.283 1.901 -5.573 1.00 0.00 O ATOM 993 NE2 GLN A 68 19.172 0.212 -7.048 1.00 0.00 N ATOM 0 H GLN A 68 16.662 -1.297 -2.069 1.00 0.00 H new ATOM 0 HA GLN A 68 19.042 -0.620 -3.695 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.300 0.589 -3.582 1.00 0.00 H new ATOM 0 HB3 GLN A 68 17.657 1.692 -3.700 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.293 -0.641 -5.602 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.570 0.928 -5.893 1.00 0.00 H new ATOM 0 HE21 GLN A 68 18.660 -0.603 -7.385 1.00 0.00 H new ATOM 0 HE22 GLN A 68 20.042 0.491 -7.501 1.00 0.00 H new ATOM 1002 N GLU A 69 19.548 -0.302 -1.077 1.00 0.00 N ATOM 1003 CA GLU A 69 20.126 0.255 0.140 1.00 0.00 C ATOM 1004 C GLU A 69 20.603 1.686 -0.090 1.00 0.00 C ATOM 1005 O GLU A 69 20.537 2.526 0.807 1.00 0.00 O ATOM 1006 CB GLU A 69 21.292 -0.611 0.621 1.00 0.00 C ATOM 1007 CG GLU A 69 22.049 -0.016 1.796 1.00 0.00 C ATOM 1008 CD GLU A 69 23.413 -0.648 1.992 1.00 0.00 C ATOM 1009 OE1 GLU A 69 23.473 -1.773 2.532 1.00 0.00 O ATOM 1010 OE2 GLU A 69 24.420 -0.019 1.606 1.00 0.00 O ATOM 0 H GLU A 69 19.825 -1.264 -1.274 1.00 0.00 H new ATOM 0 HA GLU A 69 19.351 0.267 0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 69 20.912 -1.592 0.904 1.00 0.00 H new ATOM 0 HB3 GLU A 69 21.985 -0.764 -0.206 1.00 0.00 H new ATOM 0 HG2 GLU A 69 22.169 1.056 1.641 1.00 0.00 H new ATOM 0 HG3 GLU A 69 21.460 -0.143 2.704 1.00 0.00 H new