USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 310 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 30 CYS SG : rot 171:sc= 0.546 USER MOD Set 1.2: A 33 CYS SG : rot -39:sc= -2.33! USER MOD Set 1.3: A 47 HIS : no HE2:sc= -8.05! C(o=-11!,f=-11!) USER MOD Set 1.4: A 49 CYS SG : rot 40:sc= -1.41 USER MOD Set 2.1: A 15 CYS SG : rot 148:sc= -2.36 USER MOD Set 2.2: A 20 CYS SG : rot 2:sc= 0.0155 USER MOD Set 2.3: A 22 GLN : amide:sc= -1.38 K(o=-7.6,f=-8.4!) USER MOD Set 2.4: A 38 CYS SG : rot -131:sc= -0.417 USER MOD Set 2.5: A 41 HIS : no HE2:sc= -3.42! C(o=-7.6!,f=-7.2!) USER MOD Set 3.1: A 13 ASN : amide:sc= -5.66! C(o=-8.5!,f=-7.4!) USER MOD Set 3.2: A 27 LYS NZ :NH3+ -169:sc= 0.189 (180deg=-0.496) USER MOD Set 3.3: A 36 ASN : amide:sc= -3.07! K(o=-8.5!,f=-10) USER MOD Single : A 12 THR OG1 : rot -34:sc= 0.0943 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 174:sc= -0.0647 (180deg=-0.144) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -4.05! C(o=-4.1!,f=-5.4!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.329 -3.196 -6.011 1.00 0.00 N ATOM 152 CA THR A 12 -8.398 -2.248 -5.412 1.00 0.00 C ATOM 153 C THR A 12 -6.953 -2.662 -5.666 1.00 0.00 C ATOM 154 O THR A 12 -6.680 -3.800 -6.044 1.00 0.00 O ATOM 155 CB THR A 12 -8.625 -2.122 -3.894 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.516 -3.407 -3.273 1.00 0.00 O ATOM 157 CG2 THR A 12 -9.993 -1.525 -3.599 1.00 0.00 C ATOM 0 HA THR A 12 -8.584 -1.282 -5.881 1.00 0.00 H new ATOM 0 HB THR A 12 -7.861 -1.458 -3.489 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.861 -4.094 -3.881 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.131 -1.446 -2.521 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.062 -0.534 -4.047 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.768 -2.167 -4.017 1.00 0.00 H new ATOM 165 N ASN A 13 -6.030 -1.729 -5.454 1.00 0.00 N ATOM 166 CA ASN A 13 -4.611 -1.998 -5.660 1.00 0.00 C ATOM 167 C ASN A 13 -3.896 -2.197 -4.327 1.00 0.00 C ATOM 168 O ASN A 13 -4.464 -1.951 -3.262 1.00 0.00 O ATOM 169 CB ASN A 13 -3.960 -0.850 -6.434 1.00 0.00 C ATOM 170 CG ASN A 13 -4.745 -0.471 -7.675 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.644 -1.128 -8.711 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.533 0.593 -7.575 1.00 0.00 N ATOM 0 H ASN A 13 -6.239 -0.781 -5.140 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.521 -2.916 -6.241 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.873 0.020 -5.783 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.948 -1.137 -6.721 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.086 0.895 -8.377 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.586 1.108 -6.696 1.00 0.00 H new ATOM 179 N LYS A 14 -2.646 -2.643 -4.393 1.00 0.00 N ATOM 180 CA LYS A 14 -1.851 -2.874 -3.192 1.00 0.00 C ATOM 181 C LYS A 14 -0.517 -2.140 -3.274 1.00 0.00 C ATOM 182 O LYS A 14 0.287 -2.391 -4.174 1.00 0.00 O ATOM 183 CB LYS A 14 -1.611 -4.372 -2.995 1.00 0.00 C ATOM 184 CG LYS A 14 -0.662 -4.691 -1.853 1.00 0.00 C ATOM 185 CD LYS A 14 -0.064 -6.081 -1.995 1.00 0.00 C ATOM 186 CE LYS A 14 1.012 -6.117 -3.069 1.00 0.00 C ATOM 187 NZ LYS A 14 1.610 -7.474 -3.210 1.00 0.00 N ATOM 0 H LYS A 14 -2.161 -2.852 -5.266 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.406 -2.487 -2.338 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.566 -4.863 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.210 -4.792 -3.918 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.138 -3.951 -1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.195 -4.619 -0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.361 -6.395 -1.042 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.851 -6.793 -2.243 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.584 -5.808 -4.023 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.794 -5.399 -2.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.339 -7.457 -3.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.041 -7.759 -2.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.868 -8.155 -3.469 1.00 0.00 H new ATOM 201 N CYS A 15 -0.285 -1.235 -2.330 1.00 0.00 N ATOM 202 CA CYS A 15 0.953 -0.466 -2.294 1.00 0.00 C ATOM 203 C CYS A 15 2.162 -1.387 -2.160 1.00 0.00 C ATOM 204 O CYS A 15 2.115 -2.387 -1.445 1.00 0.00 O ATOM 205 CB CYS A 15 0.925 0.531 -1.133 1.00 0.00 C ATOM 206 SG CYS A 15 2.444 1.523 -0.969 1.00 0.00 S ATOM 0 H CYS A 15 -0.939 -1.016 -1.579 1.00 0.00 H new ATOM 0 HA CYS A 15 1.039 0.082 -3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.077 1.203 -1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.757 -0.014 -0.204 1.00 0.00 H new ATOM 0 HG CYS A 15 2.147 2.696 -0.494 1.00 0.00 H new ATOM 211 N GLU A 16 3.243 -1.040 -2.852 1.00 0.00 N ATOM 212 CA GLU A 16 4.464 -1.836 -2.810 1.00 0.00 C ATOM 213 C GLU A 16 5.481 -1.222 -1.852 1.00 0.00 C ATOM 214 O GLU A 16 6.689 -1.378 -2.029 1.00 0.00 O ATOM 215 CB GLU A 16 5.071 -1.953 -4.209 1.00 0.00 C ATOM 216 CG GLU A 16 4.155 -2.629 -5.215 1.00 0.00 C ATOM 217 CD GLU A 16 4.920 -3.370 -6.295 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.795 -4.190 -5.946 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.644 -3.130 -7.489 1.00 0.00 O ATOM 0 H GLU A 16 3.298 -0.214 -3.448 1.00 0.00 H new ATOM 0 HA GLU A 16 4.206 -2.832 -2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.322 -0.956 -4.571 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.004 -2.513 -4.146 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.502 -3.328 -4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.514 -1.879 -5.679 1.00 0.00 H new ATOM 226 N ARG A 17 4.982 -0.524 -0.837 1.00 0.00 N ATOM 227 CA ARG A 17 5.846 0.115 0.148 1.00 0.00 C ATOM 228 C ARG A 17 6.067 -0.797 1.351 1.00 0.00 C ATOM 229 O ARG A 17 5.190 -1.578 1.720 1.00 0.00 O ATOM 230 CB ARG A 17 5.239 1.442 0.606 1.00 0.00 C ATOM 231 CG ARG A 17 6.155 2.252 1.509 1.00 0.00 C ATOM 232 CD ARG A 17 7.138 3.086 0.701 1.00 0.00 C ATOM 233 NE ARG A 17 8.352 2.342 0.379 1.00 0.00 N ATOM 234 CZ ARG A 17 9.288 2.040 1.273 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.148 2.416 2.536 1.00 0.00 N ATOM 236 NH2 ARG A 17 10.365 1.359 0.903 1.00 0.00 N ATOM 0 H ARG A 17 3.984 -0.387 -0.675 1.00 0.00 H new ATOM 0 HA ARG A 17 6.810 0.307 -0.323 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.987 2.038 -0.271 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.307 1.242 1.134 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.557 2.906 2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.703 1.580 2.170 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.660 3.417 -0.221 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.401 3.982 1.263 1.00 0.00 H new ATOM 0 HE ARG A 17 8.489 2.037 -0.585 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.321 2.938 2.824 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.868 2.183 3.220 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.475 1.067 -0.068 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.083 1.128 1.590 1.00 0.00 H new ATOM 250 N ALA A 18 7.244 -0.693 1.959 1.00 0.00 N ATOM 251 CA ALA A 18 7.580 -1.507 3.120 1.00 0.00 C ATOM 252 C ALA A 18 6.655 -1.198 4.293 1.00 0.00 C ATOM 253 O ALA A 18 6.373 -0.037 4.584 1.00 0.00 O ATOM 254 CB ALA A 18 9.032 -1.286 3.518 1.00 0.00 C ATOM 0 H ALA A 18 7.981 -0.052 1.666 1.00 0.00 H new ATOM 0 HA ALA A 18 7.445 -2.554 2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.269 -1.900 4.387 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.683 -1.564 2.689 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.186 -0.235 3.764 1.00 0.00 H new ATOM 260 N GLY A 19 6.186 -2.246 4.963 1.00 0.00 N ATOM 261 CA GLY A 19 5.297 -2.065 6.095 1.00 0.00 C ATOM 262 C GLY A 19 4.123 -1.163 5.772 1.00 0.00 C ATOM 263 O GLY A 19 3.750 -0.306 6.574 1.00 0.00 O ATOM 0 H GLY A 19 6.406 -3.217 4.742 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.926 -3.037 6.420 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.857 -1.642 6.929 1.00 0.00 H new ATOM 267 N CYS A 20 3.538 -1.353 4.594 1.00 0.00 N ATOM 268 CA CYS A 20 2.401 -0.548 4.165 1.00 0.00 C ATOM 269 C CYS A 20 1.296 -1.430 3.593 1.00 0.00 C ATOM 270 O CYS A 20 1.558 -2.342 2.809 1.00 0.00 O ATOM 271 CB CYS A 20 2.842 0.479 3.120 1.00 0.00 C ATOM 272 SG CYS A 20 1.706 1.893 2.942 1.00 0.00 S ATOM 0 H CYS A 20 3.833 -2.058 3.919 1.00 0.00 H new ATOM 0 HA CYS A 20 2.009 -0.024 5.036 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.831 0.852 3.387 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.939 -0.019 2.155 1.00 0.00 H new ATOM 0 HG CYS A 20 0.728 1.774 3.790 1.00 0.00 H new ATOM 277 N ARG A 21 0.058 -1.152 3.990 1.00 0.00 N ATOM 278 CA ARG A 21 -1.087 -1.920 3.518 1.00 0.00 C ATOM 279 C ARG A 21 -2.201 -0.995 3.037 1.00 0.00 C ATOM 280 O ARG A 21 -3.381 -1.257 3.269 1.00 0.00 O ATOM 281 CB ARG A 21 -1.610 -2.831 4.629 1.00 0.00 C ATOM 282 CG ARG A 21 -2.263 -2.079 5.777 1.00 0.00 C ATOM 283 CD ARG A 21 -2.177 -2.863 7.077 1.00 0.00 C ATOM 284 NE ARG A 21 -2.261 -1.993 8.248 1.00 0.00 N ATOM 285 CZ ARG A 21 -1.251 -1.250 8.685 1.00 0.00 C ATOM 286 NH1 ARG A 21 -0.086 -1.270 8.052 1.00 0.00 N ATOM 287 NH2 ARG A 21 -1.404 -0.483 9.757 1.00 0.00 N ATOM 0 H ARG A 21 -0.177 -0.400 4.638 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.760 -2.534 2.679 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.333 -3.528 4.205 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.784 -3.426 5.019 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.778 -1.111 5.902 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.308 -1.883 5.537 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.983 -3.596 7.112 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.239 -3.418 7.104 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.144 -1.954 8.758 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.036 -1.857 7.227 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.688 -0.698 8.390 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.299 -0.464 10.247 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.627 0.087 10.091 1.00 0.00 H new ATOM 301 N GLN A 22 -1.818 0.087 2.367 1.00 0.00 N ATOM 302 CA GLN A 22 -2.785 1.051 1.855 1.00 0.00 C ATOM 303 C GLN A 22 -3.369 0.582 0.527 1.00 0.00 C ATOM 304 O GLN A 22 -2.635 0.206 -0.388 1.00 0.00 O ATOM 305 CB GLN A 22 -2.127 2.421 1.682 1.00 0.00 C ATOM 306 CG GLN A 22 -2.016 3.210 2.976 1.00 0.00 C ATOM 307 CD GLN A 22 -1.715 2.330 4.172 1.00 0.00 C ATOM 308 OE1 GLN A 22 -0.564 2.209 4.595 1.00 0.00 O ATOM 309 NE2 GLN A 22 -2.750 1.709 4.726 1.00 0.00 N ATOM 0 H GLN A 22 -0.845 0.318 2.166 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.596 1.134 2.578 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.130 2.286 1.262 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.701 3.002 0.960 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.231 3.959 2.874 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.948 3.747 3.151 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.687 1.838 4.343 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.608 1.103 5.534 1.00 0.00 H new ATOM 318 N ARG A 23 -4.694 0.608 0.427 1.00 0.00 N ATOM 319 CA ARG A 23 -5.378 0.184 -0.789 1.00 0.00 C ATOM 320 C ARG A 23 -6.069 1.365 -1.464 1.00 0.00 C ATOM 321 O ARG A 23 -7.132 1.805 -1.028 1.00 0.00 O ATOM 322 CB ARG A 23 -6.402 -0.906 -0.470 1.00 0.00 C ATOM 323 CG ARG A 23 -5.799 -2.133 0.194 1.00 0.00 C ATOM 324 CD ARG A 23 -6.871 -3.008 0.826 1.00 0.00 C ATOM 325 NE ARG A 23 -7.699 -2.263 1.770 1.00 0.00 N ATOM 326 CZ ARG A 23 -7.312 -1.953 3.002 1.00 0.00 C ATOM 327 NH1 ARG A 23 -6.114 -2.321 3.436 1.00 0.00 N ATOM 328 NH2 ARG A 23 -8.122 -1.272 3.802 1.00 0.00 N ATOM 0 H ARG A 23 -5.316 0.918 1.174 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.632 -0.218 -1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.170 -0.491 0.182 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.897 -1.209 -1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.244 -2.712 -0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.086 -1.822 0.957 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.503 -3.429 0.044 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.399 -3.845 1.340 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.626 -1.964 1.467 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.488 -2.843 2.823 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.819 -2.082 4.383 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.043 -0.986 3.471 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.823 -1.035 4.748 1.00 0.00 H new ATOM 342 N GLU A 24 -5.456 1.873 -2.529 1.00 0.00 N ATOM 343 CA GLU A 24 -6.013 3.004 -3.262 1.00 0.00 C ATOM 344 C GLU A 24 -6.986 2.530 -4.337 1.00 0.00 C ATOM 345 O GLU A 24 -6.607 1.804 -5.256 1.00 0.00 O ATOM 346 CB GLU A 24 -4.892 3.828 -3.900 1.00 0.00 C ATOM 347 CG GLU A 24 -4.365 4.936 -3.004 1.00 0.00 C ATOM 348 CD GLU A 24 -5.278 6.146 -2.974 1.00 0.00 C ATOM 349 OE1 GLU A 24 -5.559 6.705 -4.055 1.00 0.00 O ATOM 350 OE2 GLU A 24 -5.712 6.534 -1.869 1.00 0.00 O ATOM 0 H GLU A 24 -4.575 1.520 -2.903 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.557 3.630 -2.555 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.069 3.164 -4.164 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.258 4.266 -4.828 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.243 4.552 -1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.377 5.239 -3.351 1.00 0.00 H new ATOM 357 N MET A 25 -8.242 2.945 -4.215 1.00 0.00 N ATOM 358 CA MET A 25 -9.270 2.563 -5.176 1.00 0.00 C ATOM 359 C MET A 25 -8.711 2.553 -6.595 1.00 0.00 C ATOM 360 O MET A 25 -9.027 1.669 -7.391 1.00 0.00 O ATOM 361 CB MET A 25 -10.460 3.522 -5.091 1.00 0.00 C ATOM 362 CG MET A 25 -11.263 3.380 -3.809 1.00 0.00 C ATOM 363 SD MET A 25 -12.596 4.589 -3.688 1.00 0.00 S ATOM 364 CE MET A 25 -13.568 3.888 -2.356 1.00 0.00 C ATOM 0 H MET A 25 -8.573 3.546 -3.460 1.00 0.00 H new ATOM 0 HA MET A 25 -9.606 1.556 -4.930 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.097 4.547 -5.171 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.117 3.349 -5.943 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.683 2.375 -3.757 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.597 3.492 -2.953 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.432 4.524 -2.162 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.907 2.892 -2.639 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.957 3.821 -1.456 1.00 0.00 H new ATOM 374 N MET A 26 -7.879 3.542 -6.905 1.00 0.00 N ATOM 375 CA MET A 26 -7.275 3.646 -8.229 1.00 0.00 C ATOM 376 C MET A 26 -5.819 3.191 -8.199 1.00 0.00 C ATOM 377 O MET A 26 -5.169 3.223 -7.154 1.00 0.00 O ATOM 378 CB MET A 26 -7.361 5.085 -8.741 1.00 0.00 C ATOM 379 CG MET A 26 -6.562 6.075 -7.909 1.00 0.00 C ATOM 380 SD MET A 26 -7.281 7.729 -7.918 1.00 0.00 S ATOM 381 CE MET A 26 -5.805 8.739 -8.012 1.00 0.00 C ATOM 0 H MET A 26 -7.608 4.282 -6.258 1.00 0.00 H new ATOM 0 HA MET A 26 -7.828 2.994 -8.905 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.005 5.117 -9.771 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.406 5.395 -8.755 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.501 5.715 -6.882 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.542 6.124 -8.290 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.087 9.785 -8.133 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.226 8.623 -7.096 1.00 0.00 H new ATOM 0 HE3 MET A 26 -5.203 8.425 -8.864 1.00 0.00 H new ATOM 391 N LYS A 27 -5.313 2.766 -9.352 1.00 0.00 N ATOM 392 CA LYS A 27 -3.934 2.306 -9.459 1.00 0.00 C ATOM 393 C LYS A 27 -2.972 3.485 -9.554 1.00 0.00 C ATOM 394 O LYS A 27 -3.221 4.446 -10.283 1.00 0.00 O ATOM 395 CB LYS A 27 -3.770 1.401 -10.683 1.00 0.00 C ATOM 396 CG LYS A 27 -2.330 1.006 -10.959 1.00 0.00 C ATOM 397 CD LYS A 27 -2.245 -0.105 -11.992 1.00 0.00 C ATOM 398 CE LYS A 27 -2.649 -1.447 -11.402 1.00 0.00 C ATOM 399 NZ LYS A 27 -1.713 -1.885 -10.328 1.00 0.00 N ATOM 0 H LYS A 27 -5.838 2.731 -10.226 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.697 1.738 -8.559 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.364 0.499 -10.539 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.172 1.911 -11.558 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.775 1.875 -11.311 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.857 0.680 -10.033 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.892 0.132 -12.837 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.227 -0.167 -12.378 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.659 -1.377 -10.997 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.673 -2.198 -12.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.907 -2.876 -10.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.733 -1.798 -10.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.845 -1.287 -9.488 1.00 0.00 H new ATOM 413 N LEU A 28 -1.872 3.406 -8.813 1.00 0.00 N ATOM 414 CA LEU A 28 -0.870 4.467 -8.815 1.00 0.00 C ATOM 415 C LEU A 28 0.534 3.891 -8.962 1.00 0.00 C ATOM 416 O LEU A 28 1.082 3.312 -8.023 1.00 0.00 O ATOM 417 CB LEU A 28 -0.965 5.287 -7.526 1.00 0.00 C ATOM 418 CG LEU A 28 -2.268 6.059 -7.316 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.559 6.223 -5.833 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.199 7.417 -8.001 1.00 0.00 C ATOM 0 H LEU A 28 -1.651 2.619 -8.203 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.067 5.117 -9.668 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.824 4.614 -6.680 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.138 5.997 -7.509 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.082 5.489 -7.764 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.490 6.775 -5.704 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.652 5.241 -5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.744 6.771 -5.361 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.135 7.953 -7.841 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.374 7.994 -7.583 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.039 7.278 -9.070 1.00 0.00 H new ATOM 432 N THR A 29 1.114 4.054 -10.147 1.00 0.00 N ATOM 433 CA THR A 29 2.455 3.551 -10.418 1.00 0.00 C ATOM 434 C THR A 29 3.454 4.694 -10.550 1.00 0.00 C ATOM 435 O THR A 29 3.177 5.702 -11.200 1.00 0.00 O ATOM 436 CB THR A 29 2.488 2.703 -11.703 1.00 0.00 C ATOM 437 OG1 THR A 29 1.459 1.708 -11.661 1.00 0.00 O ATOM 438 CG2 THR A 29 3.842 2.032 -11.874 1.00 0.00 C ATOM 0 H THR A 29 0.676 4.531 -10.935 1.00 0.00 H new ATOM 0 HA THR A 29 2.735 2.924 -9.571 1.00 0.00 H new ATOM 0 HB THR A 29 2.318 3.365 -12.552 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.486 1.175 -12.483 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.841 1.439 -12.788 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.620 2.793 -11.936 1.00 0.00 H new ATOM 0 HG23 THR A 29 4.037 1.383 -11.020 1.00 0.00 H new ATOM 446 N CYS A 30 4.619 4.530 -9.931 1.00 0.00 N ATOM 447 CA CYS A 30 5.661 5.548 -9.980 1.00 0.00 C ATOM 448 C CYS A 30 6.104 5.804 -11.418 1.00 0.00 C ATOM 449 O CYS A 30 5.771 5.043 -12.325 1.00 0.00 O ATOM 450 CB CYS A 30 6.861 5.120 -9.134 1.00 0.00 C ATOM 451 SG CYS A 30 7.988 6.484 -8.698 1.00 0.00 S ATOM 0 H CYS A 30 4.865 3.701 -9.390 1.00 0.00 H new ATOM 0 HA CYS A 30 5.250 6.473 -9.575 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.498 4.655 -8.217 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.422 4.359 -9.677 1.00 0.00 H new ATOM 0 HG CYS A 30 8.860 6.066 -7.829 1.00 0.00 H new ATOM 456 N GLU A 31 6.857 6.882 -11.616 1.00 0.00 N ATOM 457 CA GLU A 31 7.346 7.238 -12.943 1.00 0.00 C ATOM 458 C GLU A 31 8.827 6.902 -13.086 1.00 0.00 C ATOM 459 O GLU A 31 9.359 6.856 -14.195 1.00 0.00 O ATOM 460 CB GLU A 31 7.121 8.728 -13.210 1.00 0.00 C ATOM 461 CG GLU A 31 7.982 9.637 -12.348 1.00 0.00 C ATOM 462 CD GLU A 31 7.608 11.100 -12.488 1.00 0.00 C ATOM 463 OE1 GLU A 31 6.408 11.421 -12.358 1.00 0.00 O ATOM 464 OE2 GLU A 31 8.515 11.923 -12.728 1.00 0.00 O ATOM 0 H GLU A 31 7.141 7.523 -10.875 1.00 0.00 H new ATOM 0 HA GLU A 31 6.788 6.656 -13.676 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.326 8.936 -14.260 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.071 8.965 -13.038 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.885 9.340 -11.304 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.029 9.506 -12.621 1.00 0.00 H new ATOM 471 N ARG A 32 9.487 6.668 -11.956 1.00 0.00 N ATOM 472 CA ARG A 32 10.907 6.338 -11.955 1.00 0.00 C ATOM 473 C ARG A 32 11.114 4.832 -11.829 1.00 0.00 C ATOM 474 O ARG A 32 11.760 4.210 -12.674 1.00 0.00 O ATOM 475 CB ARG A 32 11.619 7.059 -10.809 1.00 0.00 C ATOM 476 CG ARG A 32 11.838 8.541 -11.066 1.00 0.00 C ATOM 477 CD ARG A 32 12.429 9.236 -9.848 1.00 0.00 C ATOM 478 NE ARG A 32 13.880 9.089 -9.784 1.00 0.00 N ATOM 479 CZ ARG A 32 14.589 9.272 -8.676 1.00 0.00 C ATOM 480 NH1 ARG A 32 13.984 9.608 -7.546 1.00 0.00 N ATOM 481 NH2 ARG A 32 15.907 9.120 -8.698 1.00 0.00 N ATOM 0 H ARG A 32 9.061 6.701 -11.030 1.00 0.00 H new ATOM 0 HA ARG A 32 11.332 6.668 -12.903 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.035 6.939 -9.897 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.584 6.582 -10.634 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.505 8.669 -11.919 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.890 9.010 -11.330 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.173 10.295 -9.875 1.00 0.00 H new ATOM 0 HD3 ARG A 32 11.983 8.823 -8.943 1.00 0.00 H new ATOM 0 HE ARG A 32 14.377 8.832 -10.637 1.00 0.00 H new ATOM 0 HH11 ARG A 32 12.971 9.727 -7.526 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.531 9.748 -6.697 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.376 8.862 -9.566 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.451 9.261 -7.847 1.00 0.00 H new ATOM 495 N CYS A 33 10.563 4.250 -10.769 1.00 0.00 N ATOM 496 CA CYS A 33 10.688 2.817 -10.531 1.00 0.00 C ATOM 497 C CYS A 33 9.568 2.050 -11.228 1.00 0.00 C ATOM 498 O CYS A 33 9.708 0.866 -11.532 1.00 0.00 O ATOM 499 CB CYS A 33 10.664 2.525 -9.029 1.00 0.00 C ATOM 500 SG CYS A 33 9.236 3.241 -8.155 1.00 0.00 S ATOM 0 H CYS A 33 10.025 4.749 -10.061 1.00 0.00 H new ATOM 0 HA CYS A 33 11.641 2.487 -10.944 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.664 1.445 -8.880 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.580 2.909 -8.581 1.00 0.00 H new ATOM 0 HG CYS A 33 8.977 4.420 -8.639 1.00 0.00 H new ATOM 505 N SER A 34 8.456 2.735 -11.477 1.00 0.00 N ATOM 506 CA SER A 34 7.310 2.118 -12.135 1.00 0.00 C ATOM 507 C SER A 34 6.701 1.030 -11.256 1.00 0.00 C ATOM 508 O SER A 34 6.446 -0.084 -11.715 1.00 0.00 O ATOM 509 CB SER A 34 7.726 1.527 -13.483 1.00 0.00 C ATOM 510 OG SER A 34 8.449 2.472 -14.253 1.00 0.00 O ATOM 0 H SER A 34 8.325 3.717 -11.233 1.00 0.00 H new ATOM 0 HA SER A 34 6.559 2.890 -12.302 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.339 0.640 -13.321 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.840 1.207 -14.032 1.00 0.00 H new ATOM 0 HG SER A 34 8.705 2.069 -15.109 1.00 0.00 H new ATOM 516 N ARG A 35 6.469 1.361 -9.990 1.00 0.00 N ATOM 517 CA ARG A 35 5.891 0.412 -9.046 1.00 0.00 C ATOM 518 C ARG A 35 4.619 0.975 -8.420 1.00 0.00 C ATOM 519 O ARG A 35 4.455 2.189 -8.308 1.00 0.00 O ATOM 520 CB ARG A 35 6.903 0.070 -7.950 1.00 0.00 C ATOM 521 CG ARG A 35 8.006 -0.868 -8.412 1.00 0.00 C ATOM 522 CD ARG A 35 8.702 -1.532 -7.234 1.00 0.00 C ATOM 523 NE ARG A 35 9.694 -2.513 -7.666 1.00 0.00 N ATOM 524 CZ ARG A 35 10.172 -3.471 -6.879 1.00 0.00 C ATOM 525 NH1 ARG A 35 9.750 -3.576 -5.626 1.00 0.00 N ATOM 526 NH2 ARG A 35 11.073 -4.326 -7.345 1.00 0.00 N ATOM 0 H ARG A 35 6.672 2.279 -9.594 1.00 0.00 H new ATOM 0 HA ARG A 35 5.636 -0.496 -9.592 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.352 0.992 -7.581 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.377 -0.386 -7.111 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.585 -1.632 -9.065 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.735 -0.312 -9.001 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.187 -0.770 -6.624 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.960 -2.021 -6.603 1.00 0.00 H new ATOM 0 HE ARG A 35 10.039 -2.460 -8.624 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.057 -2.921 -5.265 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.118 -4.312 -5.024 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.399 -4.248 -8.308 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.439 -5.061 -6.740 1.00 0.00 H new ATOM 540 N ASN A 36 3.720 0.083 -8.014 1.00 0.00 N ATOM 541 CA ASN A 36 2.462 0.491 -7.401 1.00 0.00 C ATOM 542 C ASN A 36 2.693 1.032 -5.993 1.00 0.00 C ATOM 543 O ASN A 36 3.547 0.535 -5.258 1.00 0.00 O ATOM 544 CB ASN A 36 1.488 -0.688 -7.353 1.00 0.00 C ATOM 545 CG ASN A 36 0.066 -0.252 -7.057 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.830 -0.414 -7.885 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.147 0.305 -5.870 1.00 0.00 N ATOM 0 H ASN A 36 3.840 -0.926 -8.099 1.00 0.00 H new ATOM 0 HA ASN A 36 2.031 1.285 -8.010 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.512 -1.215 -8.307 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.815 -1.395 -6.590 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.083 0.618 -5.614 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.626 0.420 -5.214 1.00 0.00 H new ATOM 554 N PHE A 37 1.925 2.052 -5.624 1.00 0.00 N ATOM 555 CA PHE A 37 2.046 2.661 -4.304 1.00 0.00 C ATOM 556 C PHE A 37 0.781 3.433 -3.943 1.00 0.00 C ATOM 557 O PHE A 37 -0.120 3.592 -4.768 1.00 0.00 O ATOM 558 CB PHE A 37 3.257 3.595 -4.259 1.00 0.00 C ATOM 559 CG PHE A 37 4.554 2.911 -4.587 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.085 1.957 -3.734 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.241 3.222 -5.749 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.278 1.327 -4.033 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.435 2.595 -6.054 1.00 0.00 C ATOM 564 CZ PHE A 37 6.953 1.646 -5.196 1.00 0.00 C ATOM 0 H PHE A 37 1.213 2.474 -6.220 1.00 0.00 H new ATOM 0 HA PHE A 37 2.184 1.863 -3.575 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.100 4.414 -4.960 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.329 4.036 -3.265 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.560 1.703 -2.825 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.839 3.963 -6.425 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.682 0.586 -3.359 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.962 2.847 -6.962 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.884 1.153 -5.433 1.00 0.00 H new ATOM 574 N CYS A 38 0.719 3.911 -2.705 1.00 0.00 N ATOM 575 CA CYS A 38 -0.435 4.666 -2.233 1.00 0.00 C ATOM 576 C CYS A 38 -0.179 6.168 -2.328 1.00 0.00 C ATOM 577 O CYS A 38 0.957 6.623 -2.191 1.00 0.00 O ATOM 578 CB CYS A 38 -0.765 4.284 -0.789 1.00 0.00 C ATOM 579 SG CYS A 38 0.527 4.736 0.413 1.00 0.00 S ATOM 0 H CYS A 38 1.455 3.789 -2.010 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.284 4.419 -2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.699 4.767 -0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.933 3.208 -0.738 1.00 0.00 H new ATOM 0 HG CYS A 38 0.800 3.710 1.163 1.00 0.00 H new ATOM 584 N ILE A 39 -1.242 6.930 -2.561 1.00 0.00 N ATOM 585 CA ILE A 39 -1.132 8.379 -2.673 1.00 0.00 C ATOM 586 C ILE A 39 -0.078 8.926 -1.717 1.00 0.00 C ATOM 587 O ILE A 39 0.678 9.835 -2.061 1.00 0.00 O ATOM 588 CB ILE A 39 -2.478 9.070 -2.383 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.456 8.831 -3.535 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.271 10.560 -2.156 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.856 9.331 -3.253 1.00 0.00 C ATOM 0 H ILE A 39 -2.189 6.568 -2.676 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.835 8.594 -3.700 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.903 8.641 -1.475 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.077 9.323 -4.431 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.497 7.763 -3.751 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.231 11.034 -1.952 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.605 10.710 -1.306 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.828 11.006 -3.047 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.495 9.128 -4.113 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.255 8.821 -2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.828 10.405 -3.067 1.00 0.00 H new ATOM 603 N LYS A 40 -0.030 8.364 -0.513 1.00 0.00 N ATOM 604 CA LYS A 40 0.934 8.792 0.493 1.00 0.00 C ATOM 605 C LYS A 40 2.360 8.491 0.044 1.00 0.00 C ATOM 606 O LYS A 40 3.253 9.328 0.175 1.00 0.00 O ATOM 607 CB LYS A 40 0.651 8.097 1.828 1.00 0.00 C ATOM 608 CG LYS A 40 -0.305 8.866 2.723 1.00 0.00 C ATOM 609 CD LYS A 40 -1.754 8.599 2.350 1.00 0.00 C ATOM 610 CE LYS A 40 -2.150 7.161 2.647 1.00 0.00 C ATOM 611 NZ LYS A 40 -3.628 6.997 2.721 1.00 0.00 N ATOM 0 H LYS A 40 -0.648 7.611 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 40 0.833 9.870 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.236 7.108 1.633 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.592 7.949 2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.138 8.584 3.763 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.099 9.933 2.645 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.404 9.278 2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.902 8.807 1.290 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.750 6.507 1.872 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.702 6.848 3.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.857 6.003 2.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.007 7.602 3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.054 7.271 1.812 1.00 0.00 H new ATOM 625 N HIS A 41 2.567 7.290 -0.488 1.00 0.00 N ATOM 626 CA HIS A 41 3.885 6.879 -0.959 1.00 0.00 C ATOM 627 C HIS A 41 3.962 6.941 -2.481 1.00 0.00 C ATOM 628 O HIS A 41 4.879 6.390 -3.089 1.00 0.00 O ATOM 629 CB HIS A 41 4.204 5.463 -0.478 1.00 0.00 C ATOM 630 CG HIS A 41 4.187 5.319 1.013 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.658 4.220 1.657 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.640 6.142 1.987 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.784 4.375 2.963 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.377 5.533 3.190 1.00 0.00 N ATOM 0 H HIS A 41 1.839 6.585 -0.604 1.00 0.00 H new ATOM 0 HA HIS A 41 4.622 7.569 -0.547 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.482 4.770 -0.910 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.186 5.174 -0.852 1.00 0.00 H new ATOM 0 HD1 HIS A 41 3.236 3.414 1.197 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.119 7.099 1.845 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.458 3.674 3.717 1.00 0.00 H new ATOM 642 N ARG A 42 2.991 7.614 -3.091 1.00 0.00 N ATOM 643 CA ARG A 42 2.948 7.746 -4.542 1.00 0.00 C ATOM 644 C ARG A 42 4.093 8.621 -5.043 1.00 0.00 C ATOM 645 O ARG A 42 4.642 8.387 -6.120 1.00 0.00 O ATOM 646 CB ARG A 42 1.608 8.341 -4.981 1.00 0.00 C ATOM 647 CG ARG A 42 1.677 9.082 -6.307 1.00 0.00 C ATOM 648 CD ARG A 42 1.922 8.129 -7.466 1.00 0.00 C ATOM 649 NE ARG A 42 2.614 8.782 -8.574 1.00 0.00 N ATOM 650 CZ ARG A 42 2.051 9.696 -9.355 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.794 10.064 -9.151 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.746 10.245 -10.344 1.00 0.00 N ATOM 0 H ARG A 42 2.224 8.076 -2.603 1.00 0.00 H new ATOM 0 HA ARG A 42 3.057 6.752 -4.976 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.873 7.540 -5.059 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.253 9.025 -4.210 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.746 9.624 -6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.475 9.824 -6.269 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.512 7.281 -7.119 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.969 7.732 -7.817 1.00 0.00 H new ATOM 0 HE ARG A 42 3.583 8.522 -8.758 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.257 9.645 -8.392 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.364 10.767 -9.753 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.713 9.965 -10.504 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.312 10.947 -10.943 1.00 0.00 H new ATOM 666 N HIS A 43 4.450 9.629 -4.254 1.00 0.00 N ATOM 667 CA HIS A 43 5.531 10.539 -4.617 1.00 0.00 C ATOM 668 C HIS A 43 6.891 9.905 -4.340 1.00 0.00 C ATOM 669 O HIS A 43 7.086 9.206 -3.346 1.00 0.00 O ATOM 670 CB HIS A 43 5.401 11.853 -3.846 1.00 0.00 C ATOM 671 CG HIS A 43 5.866 13.049 -4.618 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.157 13.530 -4.555 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.206 13.862 -5.475 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.270 14.587 -5.338 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.100 14.809 -5.909 1.00 0.00 N ATOM 0 H HIS A 43 4.007 9.837 -3.359 1.00 0.00 H new ATOM 0 HA HIS A 43 5.456 10.745 -5.685 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.358 11.997 -3.563 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.975 11.781 -2.922 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.169 13.781 -5.764 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.167 15.171 -5.486 1.00 0.00 H new ATOM 0 HE2 HIS A 43 5.894 15.562 -6.566 1.00 0.00 H new ATOM 683 N PRO A 44 7.854 10.153 -5.240 1.00 0.00 N ATOM 684 CA PRO A 44 9.212 9.616 -5.114 1.00 0.00 C ATOM 685 C PRO A 44 9.984 10.256 -3.966 1.00 0.00 C ATOM 686 O PRO A 44 11.163 9.965 -3.759 1.00 0.00 O ATOM 687 CB PRO A 44 9.859 9.969 -6.456 1.00 0.00 C ATOM 688 CG PRO A 44 9.102 11.157 -6.940 1.00 0.00 C ATOM 689 CD PRO A 44 7.692 10.978 -6.449 1.00 0.00 C ATOM 0 HA PRO A 44 9.209 8.548 -4.894 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.918 10.196 -6.337 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.788 9.140 -7.160 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.535 12.080 -6.554 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.131 11.222 -8.028 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.221 11.934 -6.223 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.067 10.483 -7.193 1.00 0.00 H new ATOM 697 N LEU A 45 9.313 11.127 -3.220 1.00 0.00 N ATOM 698 CA LEU A 45 9.937 11.808 -2.091 1.00 0.00 C ATOM 699 C LEU A 45 9.483 11.197 -0.769 1.00 0.00 C ATOM 700 O LEU A 45 10.176 11.299 0.244 1.00 0.00 O ATOM 701 CB LEU A 45 9.599 13.299 -2.120 1.00 0.00 C ATOM 702 CG LEU A 45 10.283 14.121 -3.213 1.00 0.00 C ATOM 703 CD1 LEU A 45 9.722 15.535 -3.248 1.00 0.00 C ATOM 704 CD2 LEU A 45 11.789 14.148 -2.996 1.00 0.00 C ATOM 0 H LEU A 45 8.337 11.378 -3.377 1.00 0.00 H new ATOM 0 HA LEU A 45 11.017 11.685 -2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.520 13.404 -2.235 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.860 13.729 -1.153 1.00 0.00 H new ATOM 0 HG LEU A 45 10.083 13.649 -4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.221 16.105 -4.032 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.652 15.497 -3.452 1.00 0.00 H new ATOM 0 HD13 LEU A 45 9.891 16.017 -2.285 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.259 14.737 -3.783 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.009 14.596 -2.027 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.179 13.130 -3.023 1.00 0.00 H new ATOM 716 N ASP A 46 8.316 10.562 -0.786 1.00 0.00 N ATOM 717 CA ASP A 46 7.771 9.932 0.410 1.00 0.00 C ATOM 718 C ASP A 46 7.879 8.413 0.322 1.00 0.00 C ATOM 719 O ASP A 46 7.152 7.687 1.001 1.00 0.00 O ATOM 720 CB ASP A 46 6.310 10.340 0.607 1.00 0.00 C ATOM 721 CG ASP A 46 6.171 11.739 1.174 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.771 12.674 0.602 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.463 11.900 2.189 1.00 0.00 O ATOM 0 H ASP A 46 7.729 10.470 -1.615 1.00 0.00 H new ATOM 0 HA ASP A 46 8.354 10.271 1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.788 10.285 -0.349 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.825 9.630 1.276 1.00 0.00 H new ATOM 728 N HIS A 47 8.792 7.938 -0.520 1.00 0.00 N ATOM 729 CA HIS A 47 8.996 6.504 -0.697 1.00 0.00 C ATOM 730 C HIS A 47 10.371 6.221 -1.293 1.00 0.00 C ATOM 731 O HIS A 47 10.799 6.885 -2.237 1.00 0.00 O ATOM 732 CB HIS A 47 7.907 5.921 -1.598 1.00 0.00 C ATOM 733 CG HIS A 47 8.247 5.969 -3.056 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.487 6.651 -3.984 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.273 5.417 -3.745 1.00 0.00 C ATOM 736 CE1 HIS A 47 8.030 6.514 -5.180 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.115 5.770 -5.063 1.00 0.00 N ATOM 0 H HIS A 47 9.402 8.524 -1.090 1.00 0.00 H new ATOM 0 HA HIS A 47 8.940 6.030 0.283 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.724 4.886 -1.310 1.00 0.00 H new ATOM 0 HB3 HIS A 47 6.978 6.467 -1.432 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.639 7.178 -3.778 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.068 4.812 -3.335 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.651 6.938 -6.098 1.00 0.00 H new ATOM 745 N ASP A 48 11.060 5.231 -0.734 1.00 0.00 N ATOM 746 CA ASP A 48 12.387 4.860 -1.210 1.00 0.00 C ATOM 747 C ASP A 48 12.344 4.456 -2.681 1.00 0.00 C ATOM 748 O ASP A 48 12.205 3.277 -3.008 1.00 0.00 O ATOM 749 CB ASP A 48 12.951 3.713 -0.370 1.00 0.00 C ATOM 750 CG ASP A 48 14.466 3.663 -0.401 1.00 0.00 C ATOM 751 OD1 ASP A 48 15.099 4.330 0.444 1.00 0.00 O ATOM 752 OD2 ASP A 48 15.019 2.956 -1.269 1.00 0.00 O ATOM 0 H ASP A 48 10.721 4.672 0.049 1.00 0.00 H new ATOM 0 HA ASP A 48 13.038 5.728 -1.109 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.615 3.822 0.661 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.552 2.767 -0.737 1.00 0.00 H new ATOM 757 N CYS A 49 12.464 5.442 -3.563 1.00 0.00 N ATOM 758 CA CYS A 49 12.437 5.191 -4.999 1.00 0.00 C ATOM 759 C CYS A 49 13.738 4.542 -5.463 1.00 0.00 C ATOM 760 O CYS A 49 14.815 5.123 -5.330 1.00 0.00 O ATOM 761 CB CYS A 49 12.206 6.498 -5.762 1.00 0.00 C ATOM 762 SG CYS A 49 11.761 6.267 -7.513 1.00 0.00 S ATOM 0 H CYS A 49 12.581 6.423 -3.309 1.00 0.00 H new ATOM 0 HA CYS A 49 11.615 4.506 -5.207 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.413 7.060 -5.268 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.110 7.104 -5.705 1.00 0.00 H new ATOM 0 HG CYS A 49 10.942 5.264 -7.624 1.00 0.00 H new ATOM 767 N SER A 50 13.629 3.334 -6.007 1.00 0.00 N ATOM 768 CA SER A 50 14.796 2.604 -6.486 1.00 0.00 C ATOM 769 C SER A 50 14.685 2.324 -7.982 1.00 0.00 C ATOM 770 O SER A 50 15.030 1.239 -8.449 1.00 0.00 O ATOM 771 CB SER A 50 14.952 1.289 -5.720 1.00 0.00 C ATOM 772 OG SER A 50 15.169 1.527 -4.340 1.00 0.00 O ATOM 0 H SER A 50 12.744 2.841 -6.127 1.00 0.00 H new ATOM 0 HA SER A 50 15.677 3.223 -6.314 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.058 0.679 -5.851 1.00 0.00 H new ATOM 0 HB3 SER A 50 15.787 0.722 -6.131 1.00 0.00 H new ATOM 0 HG SER A 50 15.264 0.672 -3.871 1.00 0.00 H new ATOM 778 N GLY A 51 14.199 3.311 -8.728 1.00 0.00 N ATOM 779 CA GLY A 51 14.050 3.152 -10.163 1.00 0.00 C ATOM 780 C GLY A 51 15.259 3.648 -10.930 1.00 0.00 C ATOM 781 O GLY A 51 16.266 2.948 -11.033 1.00 0.00 O ATOM 0 H GLY A 51 13.906 4.218 -8.365 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.884 2.100 -10.393 1.00 0.00 H new ATOM 0 HA3 GLY A 51 13.165 3.695 -10.496 1.00 0.00 H new