USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 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 Single : A 13 SER OG : rot 180:sc= 0.0627 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.142 K(o=-0.14,f=-1.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.147 K(o=-0.15,f=-1.4!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -170:sc= -0.344 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.069) USER MOD Single : A 46 GLN : amide:sc= -0.309 K(o=-0.31,f=-1.3) USER MOD Single : A 47 SER OG : rot 180:sc= -0.423 USER MOD Single : A 48 CYS SG : rot 180:sc= -0.682 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.0178 X(o=-0.018,f=-0.018) USER MOD Single : A 57 GLN : amide:sc= -0.899 K(o=-0.9,f=-2.1!) USER MOD Single : A 59 TYR OH : rot 104:sc= 0.0789 USER MOD Single : A 60 MET CE :methyl -163:sc= -15.6! (180deg=-15.9!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.767 -3.775 -1.762 1.00 0.00 N ATOM 151 CA PHE A 11 10.424 -3.821 -2.406 1.00 0.00 C ATOM 152 C PHE A 11 9.782 -5.192 -2.187 1.00 0.00 C ATOM 153 O PHE A 11 10.458 -6.197 -2.095 1.00 0.00 O ATOM 154 CB PHE A 11 10.681 -3.586 -3.895 1.00 0.00 C ATOM 155 CG PHE A 11 10.088 -2.261 -4.306 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.787 -1.925 -3.914 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.839 -1.370 -5.080 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.237 -0.697 -4.296 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.289 -0.141 -5.462 1.00 0.00 C ATOM 160 CZ PHE A 11 8.987 0.196 -5.071 1.00 0.00 C ATOM 0 HA PHE A 11 9.745 -3.077 -1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.752 -3.595 -4.096 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.240 -4.391 -4.482 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.208 -2.614 -3.317 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.843 -1.630 -5.383 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.233 -0.437 -3.993 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.869 0.548 -6.059 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.562 1.144 -5.367 1.00 0.00 H new ATOM 170 N VAL A 12 8.482 -5.240 -2.109 1.00 0.00 N ATOM 171 CA VAL A 12 7.792 -6.547 -1.902 1.00 0.00 C ATOM 172 C VAL A 12 8.277 -7.575 -2.925 1.00 0.00 C ATOM 173 O VAL A 12 8.359 -7.297 -4.105 1.00 0.00 O ATOM 174 CB VAL A 12 6.301 -6.261 -2.118 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.754 -5.462 -0.936 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.103 -5.462 -3.414 1.00 0.00 C ATOM 0 H VAL A 12 7.865 -4.431 -2.180 1.00 0.00 H new ATOM 0 HA VAL A 12 7.993 -6.954 -0.911 1.00 0.00 H new ATOM 0 HB VAL A 12 5.765 -7.207 -2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.694 -5.260 -1.092 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.883 -6.036 -0.018 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.294 -4.519 -0.853 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.041 -5.263 -3.560 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.643 -4.518 -3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.484 -6.037 -4.258 1.00 0.00 H new ATOM 186 N SER A 13 8.584 -8.766 -2.489 1.00 0.00 N ATOM 187 CA SER A 13 9.043 -9.805 -3.452 1.00 0.00 C ATOM 188 C SER A 13 7.950 -10.033 -4.496 1.00 0.00 C ATOM 189 O SER A 13 8.211 -10.433 -5.613 1.00 0.00 O ATOM 190 CB SER A 13 9.258 -11.062 -2.611 1.00 0.00 C ATOM 191 OG SER A 13 8.263 -11.125 -1.597 1.00 0.00 O ATOM 0 H SER A 13 8.537 -9.063 -1.514 1.00 0.00 H new ATOM 0 HA SER A 13 9.953 -9.522 -3.982 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.207 -11.949 -3.242 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.251 -11.047 -2.162 1.00 0.00 H new ATOM 0 HG SER A 13 8.397 -11.931 -1.057 1.00 0.00 H new ATOM 197 N LYS A 14 6.724 -9.765 -4.135 1.00 0.00 N ATOM 198 CA LYS A 14 5.597 -9.942 -5.090 1.00 0.00 C ATOM 199 C LYS A 14 4.395 -9.124 -4.614 1.00 0.00 C ATOM 200 O LYS A 14 4.461 -8.438 -3.614 1.00 0.00 O ATOM 201 CB LYS A 14 5.277 -11.438 -5.067 1.00 0.00 C ATOM 202 CG LYS A 14 6.225 -12.181 -6.011 1.00 0.00 C ATOM 203 CD LYS A 14 5.450 -13.262 -6.766 1.00 0.00 C ATOM 204 CE LYS A 14 5.233 -12.816 -8.214 1.00 0.00 C ATOM 205 NZ LYS A 14 5.267 -14.073 -9.012 1.00 0.00 N ATOM 0 H LYS A 14 6.455 -9.428 -3.211 1.00 0.00 H new ATOM 0 HA LYS A 14 5.844 -9.605 -6.097 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.379 -11.826 -4.054 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.243 -11.604 -5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.675 -11.482 -6.716 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.040 -12.632 -5.445 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.000 -14.203 -6.742 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.490 -13.442 -6.282 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.280 -12.300 -8.330 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.011 -12.123 -8.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.125 -13.850 -10.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.189 -14.538 -8.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.511 -14.710 -8.689 1.00 0.00 H new ATOM 219 N ARG A 15 3.300 -9.186 -5.316 1.00 0.00 N ATOM 220 CA ARG A 15 2.106 -8.404 -4.888 1.00 0.00 C ATOM 221 C ARG A 15 1.618 -8.894 -3.520 1.00 0.00 C ATOM 222 O ARG A 15 2.367 -9.465 -2.751 1.00 0.00 O ATOM 223 CB ARG A 15 1.054 -8.666 -5.965 1.00 0.00 C ATOM 224 CG ARG A 15 0.725 -10.158 -5.997 1.00 0.00 C ATOM 225 CD ARG A 15 -0.590 -10.407 -5.254 1.00 0.00 C ATOM 226 NE ARG A 15 -1.415 -11.223 -6.188 1.00 0.00 N ATOM 227 CZ ARG A 15 -1.135 -12.485 -6.379 1.00 0.00 C ATOM 228 NH1 ARG A 15 -0.902 -13.265 -5.358 1.00 0.00 N ATOM 229 NH2 ARG A 15 -1.092 -12.966 -7.591 1.00 0.00 N ATOM 0 H ARG A 15 3.179 -9.741 -6.163 1.00 0.00 H new ATOM 0 HA ARG A 15 2.321 -7.341 -4.784 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.153 -8.088 -5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.424 -8.343 -6.938 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.643 -10.501 -7.028 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.530 -10.729 -5.534 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.419 -10.935 -4.316 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.087 -9.469 -5.006 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.200 -10.796 -6.679 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.939 -12.889 -4.410 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.684 -14.250 -5.508 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.277 -12.357 -8.388 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.874 -13.951 -7.741 1.00 0.00 H new ATOM 243 N ILE A 16 0.370 -8.674 -3.210 1.00 0.00 N ATOM 244 CA ILE A 16 -0.170 -9.125 -1.887 1.00 0.00 C ATOM 245 C ILE A 16 -1.610 -9.613 -2.079 1.00 0.00 C ATOM 246 O ILE A 16 -2.213 -9.338 -3.094 1.00 0.00 O ATOM 247 CB ILE A 16 -0.152 -7.889 -0.950 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.892 -6.851 -1.411 1.00 0.00 C ATOM 249 CG2 ILE A 16 0.182 -8.345 0.474 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.990 -5.702 -0.398 1.00 0.00 C ATOM 0 H ILE A 16 -0.303 -8.201 -3.813 1.00 0.00 H new ATOM 0 HA ILE A 16 0.422 -9.938 -1.466 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.135 -7.420 -0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.865 -7.330 -1.522 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.616 -6.458 -2.390 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.197 -7.481 1.139 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.573 -9.053 0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.160 -8.825 0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.731 -4.979 -0.739 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.020 -5.213 -0.308 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.289 -6.097 0.573 1.00 0.00 H new ATOM 262 N PRO A 17 -2.126 -10.313 -1.101 1.00 0.00 N ATOM 263 CA PRO A 17 -3.509 -10.805 -1.173 1.00 0.00 C ATOM 264 C PRO A 17 -4.452 -9.768 -0.554 1.00 0.00 C ATOM 265 O PRO A 17 -4.381 -9.476 0.622 1.00 0.00 O ATOM 266 CB PRO A 17 -3.463 -12.085 -0.351 1.00 0.00 C ATOM 267 CG PRO A 17 -2.300 -11.927 0.585 1.00 0.00 C ATOM 268 CD PRO A 17 -1.493 -10.725 0.148 1.00 0.00 C ATOM 0 HA PRO A 17 -3.872 -10.979 -2.186 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.392 -12.229 0.200 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.334 -12.957 -0.992 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.652 -11.795 1.608 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.680 -12.824 0.574 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.525 -9.930 0.893 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.444 -10.981 -0.001 1.00 0.00 H new ATOM 276 N GLU A 18 -5.319 -9.191 -1.344 1.00 0.00 N ATOM 277 CA GLU A 18 -6.253 -8.153 -0.809 1.00 0.00 C ATOM 278 C GLU A 18 -6.912 -8.621 0.493 1.00 0.00 C ATOM 279 O GLU A 18 -7.248 -7.825 1.347 1.00 0.00 O ATOM 280 CB GLU A 18 -7.307 -7.962 -1.902 1.00 0.00 C ATOM 281 CG GLU A 18 -8.017 -6.623 -1.692 1.00 0.00 C ATOM 282 CD GLU A 18 -9.442 -6.707 -2.242 1.00 0.00 C ATOM 283 OE1 GLU A 18 -10.259 -7.363 -1.617 1.00 0.00 O ATOM 284 OE2 GLU A 18 -9.692 -6.114 -3.278 1.00 0.00 O ATOM 0 H GLU A 18 -5.422 -9.393 -2.338 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.730 -7.226 -0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.837 -7.987 -2.885 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.029 -8.778 -1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.040 -6.374 -0.631 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.469 -5.826 -2.194 1.00 0.00 H new ATOM 291 N ASN A 19 -7.100 -9.901 0.655 1.00 0.00 N ATOM 292 CA ASN A 19 -7.738 -10.404 1.906 1.00 0.00 C ATOM 293 C ASN A 19 -6.816 -10.183 3.112 1.00 0.00 C ATOM 294 O ASN A 19 -7.213 -10.363 4.246 1.00 0.00 O ATOM 295 CB ASN A 19 -7.953 -11.899 1.665 1.00 0.00 C ATOM 296 CG ASN A 19 -9.361 -12.290 2.115 1.00 0.00 C ATOM 297 OD1 ASN A 19 -9.959 -11.619 2.933 1.00 0.00 O ATOM 298 ND2 ASN A 19 -9.921 -13.356 1.612 1.00 0.00 N ATOM 0 H ASN A 19 -6.841 -10.619 -0.021 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.670 -9.883 2.126 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.820 -12.131 0.608 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.210 -12.477 2.214 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.860 -13.626 1.905 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.420 -13.920 0.925 1.00 0.00 H new ATOM 305 N ARG A 20 -5.586 -9.802 2.882 1.00 0.00 N ATOM 306 CA ARG A 20 -4.648 -9.583 4.016 1.00 0.00 C ATOM 307 C ARG A 20 -4.268 -8.107 4.122 1.00 0.00 C ATOM 308 O ARG A 20 -4.032 -7.590 5.196 1.00 0.00 O ATOM 309 CB ARG A 20 -3.425 -10.420 3.659 1.00 0.00 C ATOM 310 CG ARG A 20 -3.768 -11.902 3.809 1.00 0.00 C ATOM 311 CD ARG A 20 -2.563 -12.656 4.373 1.00 0.00 C ATOM 312 NE ARG A 20 -3.146 -13.816 5.103 1.00 0.00 N ATOM 313 CZ ARG A 20 -3.016 -13.905 6.399 1.00 0.00 C ATOM 314 NH1 ARG A 20 -3.275 -12.872 7.153 1.00 0.00 N ATOM 315 NH2 ARG A 20 -2.627 -15.027 6.940 1.00 0.00 N ATOM 0 H ARG A 20 -5.193 -9.634 1.956 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.083 -9.862 4.975 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.111 -10.209 2.637 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.590 -10.160 4.309 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.626 -12.021 4.471 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.050 -12.319 2.842 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.895 -12.985 3.577 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.977 -12.023 5.040 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.647 -14.541 4.590 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.579 -11.995 6.730 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.173 -12.941 8.166 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.425 -15.834 6.350 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.525 -15.097 7.953 1.00 0.00 H new ATOM 329 N VAL A 21 -4.198 -7.428 3.015 1.00 0.00 N ATOM 330 CA VAL A 21 -3.822 -5.986 3.051 1.00 0.00 C ATOM 331 C VAL A 21 -4.941 -5.158 3.683 1.00 0.00 C ATOM 332 O VAL A 21 -6.105 -5.491 3.585 1.00 0.00 O ATOM 333 CB VAL A 21 -3.629 -5.579 1.593 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.111 -4.141 1.543 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.616 -6.514 0.927 1.00 0.00 C ATOM 0 H VAL A 21 -4.384 -7.806 2.086 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.923 -5.819 3.644 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.579 -5.647 1.063 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.970 -3.841 0.505 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.834 -3.477 2.017 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.160 -4.078 2.071 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.480 -6.221 -0.114 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.662 -6.448 1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.984 -7.539 0.970 1.00 0.00 H new ATOM 345 N VAL A 22 -4.596 -4.080 4.332 1.00 0.00 N ATOM 346 CA VAL A 22 -5.637 -3.233 4.968 1.00 0.00 C ATOM 347 C VAL A 22 -5.592 -1.814 4.409 1.00 0.00 C ATOM 348 O VAL A 22 -6.608 -1.166 4.255 1.00 0.00 O ATOM 349 CB VAL A 22 -5.308 -3.214 6.467 1.00 0.00 C ATOM 350 CG1 VAL A 22 -5.762 -4.520 7.103 1.00 0.00 C ATOM 351 CG2 VAL A 22 -3.800 -3.046 6.698 1.00 0.00 C ATOM 0 H VAL A 22 -3.637 -3.751 4.448 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.635 -3.626 4.776 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.829 -2.370 6.920 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.528 -4.507 8.168 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.838 -4.635 6.969 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.246 -5.355 6.629 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.595 -3.036 7.768 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.266 -3.875 6.234 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.467 -2.107 6.256 1.00 0.00 H new ATOM 361 N SER A 23 -4.422 -1.318 4.120 1.00 0.00 N ATOM 362 CA SER A 23 -4.311 0.070 3.591 1.00 0.00 C ATOM 363 C SER A 23 -2.852 0.381 3.253 1.00 0.00 C ATOM 364 O SER A 23 -1.942 -0.172 3.838 1.00 0.00 O ATOM 365 CB SER A 23 -4.795 0.952 4.738 1.00 0.00 C ATOM 366 OG SER A 23 -4.642 2.320 4.380 1.00 0.00 O ATOM 0 H SER A 23 -3.537 -1.814 4.227 1.00 0.00 H new ATOM 0 HA SER A 23 -4.889 0.225 2.680 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.840 0.738 4.960 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.226 0.736 5.642 1.00 0.00 H new ATOM 0 HG SER A 23 -4.954 2.887 5.115 1.00 0.00 H new ATOM 372 N TYR A 24 -2.617 1.245 2.305 1.00 0.00 N ATOM 373 CA TYR A 24 -1.219 1.562 1.932 1.00 0.00 C ATOM 374 C TYR A 24 -0.792 2.947 2.445 1.00 0.00 C ATOM 375 O TYR A 24 -1.602 3.757 2.848 1.00 0.00 O ATOM 376 CB TYR A 24 -1.225 1.529 0.404 1.00 0.00 C ATOM 377 CG TYR A 24 -2.013 2.702 -0.143 1.00 0.00 C ATOM 378 CD1 TYR A 24 -1.376 3.929 -0.364 1.00 0.00 C ATOM 379 CD2 TYR A 24 -3.378 2.562 -0.424 1.00 0.00 C ATOM 380 CE1 TYR A 24 -2.103 5.015 -0.867 1.00 0.00 C ATOM 381 CE2 TYR A 24 -4.104 3.648 -0.926 1.00 0.00 C ATOM 382 CZ TYR A 24 -3.467 4.874 -1.147 1.00 0.00 C ATOM 383 OH TYR A 24 -4.184 5.945 -1.641 1.00 0.00 O ATOM 0 H TYR A 24 -3.334 1.742 1.776 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.511 0.859 2.370 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.202 1.562 0.029 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.662 0.594 0.055 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.324 4.038 -0.147 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.870 1.616 -0.253 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -1.611 5.961 -1.039 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.156 3.540 -1.143 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.116 5.678 -1.782 1.00 0.00 H new ATOM 393 N GLN A 25 0.484 3.215 2.401 1.00 0.00 N ATOM 394 CA GLN A 25 1.012 4.535 2.845 1.00 0.00 C ATOM 395 C GLN A 25 1.945 5.068 1.757 1.00 0.00 C ATOM 396 O GLN A 25 3.010 4.533 1.527 1.00 0.00 O ATOM 397 CB GLN A 25 1.789 4.248 4.130 1.00 0.00 C ATOM 398 CG GLN A 25 0.812 4.083 5.295 1.00 0.00 C ATOM 399 CD GLN A 25 1.444 3.193 6.367 1.00 0.00 C ATOM 400 OE1 GLN A 25 2.128 2.238 6.054 1.00 0.00 O ATOM 401 NE2 GLN A 25 1.245 3.468 7.626 1.00 0.00 N ATOM 0 H GLN A 25 1.195 2.563 2.070 1.00 0.00 H new ATOM 0 HA GLN A 25 0.232 5.276 3.018 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.386 3.343 4.012 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.483 5.063 4.337 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.563 5.057 5.716 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.120 3.641 4.943 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.671 4.269 7.888 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.663 2.882 8.348 1.00 0.00 H new ATOM 410 N LEU A 26 1.543 6.091 1.059 1.00 0.00 N ATOM 411 CA LEU A 26 2.401 6.617 -0.040 1.00 0.00 C ATOM 412 C LEU A 26 3.644 7.328 0.499 1.00 0.00 C ATOM 413 O LEU A 26 3.586 8.091 1.444 1.00 0.00 O ATOM 414 CB LEU A 26 1.512 7.593 -0.811 1.00 0.00 C ATOM 415 CG LEU A 26 0.861 6.868 -1.991 1.00 0.00 C ATOM 416 CD1 LEU A 26 -0.019 7.847 -2.769 1.00 0.00 C ATOM 417 CD2 LEU A 26 1.949 6.315 -2.917 1.00 0.00 C ATOM 0 H LEU A 26 0.662 6.585 1.200 1.00 0.00 H new ATOM 0 HA LEU A 26 2.772 5.809 -0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.745 8.000 -0.153 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.104 8.435 -1.170 1.00 0.00 H new ATOM 0 HG LEU A 26 0.250 6.046 -1.618 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.483 7.331 -3.609 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.795 8.240 -2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.592 8.669 -3.141 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.484 5.799 -3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.562 7.136 -3.290 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.577 5.616 -2.364 1.00 0.00 H new ATOM 429 N SER A 27 4.768 7.084 -0.119 1.00 0.00 N ATOM 430 CA SER A 27 6.035 7.736 0.313 1.00 0.00 C ATOM 431 C SER A 27 6.714 8.386 -0.896 1.00 0.00 C ATOM 432 O SER A 27 6.781 7.807 -1.962 1.00 0.00 O ATOM 433 CB SER A 27 6.899 6.604 0.864 1.00 0.00 C ATOM 434 OG SER A 27 8.061 7.153 1.472 1.00 0.00 O ATOM 0 H SER A 27 4.862 6.453 -0.915 1.00 0.00 H new ATOM 0 HA SER A 27 5.871 8.516 1.056 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.334 6.021 1.592 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.182 5.923 0.061 1.00 0.00 H new ATOM 0 HG SER A 27 8.617 6.429 1.828 1.00 0.00 H new ATOM 561 N GLY A 36 7.771 4.683 -4.323 1.00 0.00 N ATOM 562 CA GLY A 36 6.807 3.546 -4.386 1.00 0.00 C ATOM 563 C GLY A 36 5.790 3.690 -3.254 1.00 0.00 C ATOM 564 O GLY A 36 5.807 4.661 -2.523 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.298 3.537 -5.350 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.337 2.598 -4.297 1.00 0.00 H new ATOM 568 N VAL A 37 4.902 2.741 -3.090 1.00 0.00 N ATOM 569 CA VAL A 37 3.906 2.864 -1.989 1.00 0.00 C ATOM 570 C VAL A 37 4.228 1.855 -0.885 1.00 0.00 C ATOM 571 O VAL A 37 5.083 1.008 -1.038 1.00 0.00 O ATOM 572 CB VAL A 37 2.551 2.544 -2.619 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.443 2.875 -1.619 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.350 3.385 -3.883 1.00 0.00 C ATOM 0 H VAL A 37 4.826 1.900 -3.662 1.00 0.00 H new ATOM 0 HA VAL A 37 3.914 3.857 -1.540 1.00 0.00 H new ATOM 0 HB VAL A 37 2.518 1.486 -2.880 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.473 2.649 -2.062 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.577 2.279 -0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.487 3.934 -1.364 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.382 3.151 -4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.384 4.443 -3.625 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.140 3.160 -4.599 1.00 0.00 H new ATOM 584 N ILE A 38 3.548 1.936 0.223 1.00 0.00 N ATOM 585 CA ILE A 38 3.810 0.977 1.332 1.00 0.00 C ATOM 586 C ILE A 38 2.499 0.317 1.748 1.00 0.00 C ATOM 587 O ILE A 38 1.566 0.984 2.131 1.00 0.00 O ATOM 588 CB ILE A 38 4.368 1.831 2.470 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.739 2.379 2.067 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.506 0.974 3.732 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.570 3.763 1.432 1.00 0.00 C ATOM 0 H ILE A 38 2.820 2.626 0.410 1.00 0.00 H new ATOM 0 HA ILE A 38 4.501 0.183 1.051 1.00 0.00 H new ATOM 0 HB ILE A 38 3.690 2.661 2.671 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.387 2.445 2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.221 1.701 1.363 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.904 1.583 4.544 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.528 0.585 4.016 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.184 0.143 3.535 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.546 4.153 1.145 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.937 3.683 0.548 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.106 4.439 2.150 1.00 0.00 H new ATOM 603 N PHE A 39 2.408 -0.980 1.671 1.00 0.00 N ATOM 604 CA PHE A 39 1.131 -1.640 2.061 1.00 0.00 C ATOM 605 C PHE A 39 1.284 -2.424 3.360 1.00 0.00 C ATOM 606 O PHE A 39 2.243 -3.143 3.562 1.00 0.00 O ATOM 607 CB PHE A 39 0.788 -2.573 0.902 1.00 0.00 C ATOM 608 CG PHE A 39 0.128 -1.770 -0.185 1.00 0.00 C ATOM 609 CD1 PHE A 39 0.864 -0.815 -0.895 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.224 -1.969 -0.475 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.245 -0.060 -1.897 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.841 -1.215 -1.474 1.00 0.00 C ATOM 613 CZ PHE A 39 -1.109 -0.260 -2.186 1.00 0.00 C ATOM 0 H PHE A 39 3.151 -1.605 1.359 1.00 0.00 H new ATOM 0 HA PHE A 39 0.344 -0.908 2.242 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.691 -3.052 0.523 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.124 -3.368 1.241 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.909 -0.661 -0.670 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.791 -2.706 0.074 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.812 0.677 -2.447 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.886 -1.369 -1.698 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.589 0.323 -2.959 1.00 0.00 H new ATOM 623 N THR A 40 0.332 -2.293 4.241 1.00 0.00 N ATOM 624 CA THR A 40 0.398 -3.028 5.527 1.00 0.00 C ATOM 625 C THR A 40 -0.594 -4.186 5.516 1.00 0.00 C ATOM 626 O THR A 40 -1.668 -4.096 4.956 1.00 0.00 O ATOM 627 CB THR A 40 0.011 -2.006 6.598 1.00 0.00 C ATOM 628 OG1 THR A 40 1.000 -0.988 6.655 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.094 -2.695 7.964 1.00 0.00 C ATOM 0 H THR A 40 -0.492 -1.704 4.121 1.00 0.00 H new ATOM 0 HA THR A 40 1.387 -3.450 5.709 1.00 0.00 H new ATOM 0 HB THR A 40 -0.954 -1.567 6.345 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.754 -0.331 7.339 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.370 -1.961 8.721 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.854 -3.475 7.921 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.867 -3.139 8.222 1.00 0.00 H new ATOM 637 N THR A 41 -0.242 -5.269 6.142 1.00 0.00 N ATOM 638 CA THR A 41 -1.164 -6.431 6.186 1.00 0.00 C ATOM 639 C THR A 41 -2.027 -6.363 7.449 1.00 0.00 C ATOM 640 O THR A 41 -1.882 -5.472 8.263 1.00 0.00 O ATOM 641 CB THR A 41 -0.265 -7.670 6.217 1.00 0.00 C ATOM 642 OG1 THR A 41 1.003 -7.363 5.648 1.00 0.00 O ATOM 643 CG2 THR A 41 -0.921 -8.797 5.420 1.00 0.00 C ATOM 0 H THR A 41 0.646 -5.400 6.626 1.00 0.00 H new ATOM 0 HA THR A 41 -1.840 -6.450 5.331 1.00 0.00 H new ATOM 0 HB THR A 41 -0.127 -7.986 7.251 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.515 -8.189 5.526 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.281 -9.679 5.442 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.888 -9.039 5.861 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.063 -8.478 4.388 1.00 0.00 H new ATOM 651 N LYS A 42 -2.923 -7.295 7.620 1.00 0.00 N ATOM 652 CA LYS A 42 -3.793 -7.279 8.831 1.00 0.00 C ATOM 653 C LYS A 42 -3.005 -7.752 10.055 1.00 0.00 C ATOM 654 O LYS A 42 -3.211 -7.285 11.158 1.00 0.00 O ATOM 655 CB LYS A 42 -4.932 -8.251 8.517 1.00 0.00 C ATOM 656 CG LYS A 42 -6.255 -7.483 8.432 1.00 0.00 C ATOM 657 CD LYS A 42 -7.263 -8.081 9.418 1.00 0.00 C ATOM 658 CE LYS A 42 -7.741 -6.994 10.385 1.00 0.00 C ATOM 659 NZ LYS A 42 -9.223 -6.979 10.243 1.00 0.00 N ATOM 0 H LYS A 42 -3.091 -8.067 6.975 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.163 -6.279 9.059 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -4.737 -8.764 7.575 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -4.994 -9.017 9.290 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.090 -6.430 8.659 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -6.651 -7.532 7.418 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.112 -8.500 8.877 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.803 -8.899 9.973 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.445 -7.219 11.410 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.310 -6.025 10.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.625 -6.258 10.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.475 -6.756 9.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.605 -7.913 10.495 1.00 0.00 H new ATOM 673 N LYS A 43 -2.103 -8.675 9.869 1.00 0.00 N ATOM 674 CA LYS A 43 -1.300 -9.179 11.020 1.00 0.00 C ATOM 675 C LYS A 43 -0.476 -8.042 11.632 1.00 0.00 C ATOM 676 O LYS A 43 -0.048 -8.114 12.766 1.00 0.00 O ATOM 677 CB LYS A 43 -0.378 -10.244 10.424 1.00 0.00 C ATOM 678 CG LYS A 43 -0.875 -11.635 10.821 1.00 0.00 C ATOM 679 CD LYS A 43 0.081 -12.693 10.265 1.00 0.00 C ATOM 680 CE LYS A 43 -0.509 -14.087 10.492 1.00 0.00 C ATOM 681 NZ LYS A 43 0.372 -14.714 11.515 1.00 0.00 N ATOM 0 H LYS A 43 -1.886 -9.103 8.969 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.929 -9.580 11.815 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.354 -10.152 9.338 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.642 -10.096 10.779 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.934 -11.716 11.906 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.881 -11.798 10.434 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.246 -12.526 9.201 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.052 -12.614 10.754 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.540 -14.028 10.841 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.518 -14.667 9.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.032 -15.674 11.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.345 -14.763 11.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.355 -14.143 12.384 1.00 0.00 H new ATOM 695 N GLY A 44 -0.251 -6.993 10.888 1.00 0.00 N ATOM 696 CA GLY A 44 0.544 -5.856 11.425 1.00 0.00 C ATOM 697 C GLY A 44 1.855 -5.736 10.644 1.00 0.00 C ATOM 698 O GLY A 44 2.838 -5.220 11.138 1.00 0.00 O ATOM 0 H GLY A 44 -0.584 -6.876 9.931 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.026 -4.930 11.345 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.752 -6.012 12.484 1.00 0.00 H new ATOM 702 N GLN A 45 1.878 -6.210 9.428 1.00 0.00 N ATOM 703 CA GLN A 45 3.126 -6.125 8.617 1.00 0.00 C ATOM 704 C GLN A 45 3.103 -4.870 7.739 1.00 0.00 C ATOM 705 O GLN A 45 2.094 -4.205 7.615 1.00 0.00 O ATOM 706 CB GLN A 45 3.121 -7.386 7.752 1.00 0.00 C ATOM 707 CG GLN A 45 4.329 -8.256 8.110 1.00 0.00 C ATOM 708 CD GLN A 45 5.603 -7.611 7.561 1.00 0.00 C ATOM 709 OE1 GLN A 45 6.012 -7.895 6.452 1.00 0.00 O ATOM 710 NE2 GLN A 45 6.252 -6.750 8.295 1.00 0.00 N ATOM 0 H GLN A 45 1.086 -6.652 8.961 1.00 0.00 H new ATOM 0 HA GLN A 45 4.019 -6.060 9.238 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.198 -7.944 7.909 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.154 -7.116 6.697 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.402 -8.368 9.192 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.207 -9.256 7.694 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.909 -6.512 9.225 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.103 -6.315 7.938 1.00 0.00 H new ATOM 719 N GLN A 46 4.210 -4.543 7.129 1.00 0.00 N ATOM 720 CA GLN A 46 4.256 -3.331 6.260 1.00 0.00 C ATOM 721 C GLN A 46 5.254 -3.540 5.118 1.00 0.00 C ATOM 722 O GLN A 46 6.439 -3.324 5.271 1.00 0.00 O ATOM 723 CB GLN A 46 4.719 -2.202 7.181 1.00 0.00 C ATOM 724 CG GLN A 46 4.824 -0.900 6.384 1.00 0.00 C ATOM 725 CD GLN A 46 6.127 -0.186 6.746 1.00 0.00 C ATOM 726 OE1 GLN A 46 6.791 0.365 5.890 1.00 0.00 O ATOM 727 NE2 GLN A 46 6.525 -0.171 7.989 1.00 0.00 N ATOM 0 H GLN A 46 5.085 -5.063 7.195 1.00 0.00 H new ATOM 0 HA GLN A 46 3.292 -3.111 5.802 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.016 -2.080 8.005 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.685 -2.450 7.620 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.798 -1.112 5.315 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.971 -0.257 6.603 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.969 -0.633 8.708 1.00 0.00 H new ATOM 0 HE22 GLN A 46 7.392 0.303 8.241 1.00 0.00 H new ATOM 736 N SER A 47 4.784 -3.963 3.977 1.00 0.00 N ATOM 737 CA SER A 47 5.710 -4.190 2.831 1.00 0.00 C ATOM 738 C SER A 47 5.602 -3.048 1.817 1.00 0.00 C ATOM 739 O SER A 47 4.538 -2.507 1.586 1.00 0.00 O ATOM 740 CB SER A 47 5.248 -5.505 2.205 1.00 0.00 C ATOM 741 OG SER A 47 4.084 -5.269 1.424 1.00 0.00 O ATOM 0 H SER A 47 3.801 -4.161 3.788 1.00 0.00 H new ATOM 0 HA SER A 47 6.752 -4.229 3.149 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.039 -5.923 1.582 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.035 -6.237 2.984 1.00 0.00 H new ATOM 0 HG SER A 47 3.786 -6.110 1.019 1.00 0.00 H new ATOM 747 N CYS A 48 6.696 -2.682 1.208 1.00 0.00 N ATOM 748 CA CYS A 48 6.662 -1.580 0.204 1.00 0.00 C ATOM 749 C CYS A 48 6.011 -2.075 -1.091 1.00 0.00 C ATOM 750 O CYS A 48 6.471 -3.018 -1.701 1.00 0.00 O ATOM 751 CB CYS A 48 8.130 -1.221 -0.034 1.00 0.00 C ATOM 752 SG CYS A 48 8.500 0.371 0.747 1.00 0.00 S ATOM 0 H CYS A 48 7.614 -3.099 1.362 1.00 0.00 H new ATOM 0 HA CYS A 48 6.084 -0.721 0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.776 -1.997 0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.333 -1.169 -1.104 1.00 0.00 H new ATOM 0 HG CYS A 48 9.748 0.673 0.546 1.00 0.00 H new ATOM 757 N GLY A 49 4.948 -1.449 -1.522 1.00 0.00 N ATOM 758 CA GLY A 49 4.288 -1.899 -2.775 1.00 0.00 C ATOM 759 C GLY A 49 4.854 -1.117 -3.952 1.00 0.00 C ATOM 760 O GLY A 49 5.120 0.065 -3.862 1.00 0.00 O ATOM 0 H GLY A 49 4.513 -0.650 -1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.450 -2.967 -2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.211 -1.747 -2.707 1.00 0.00 H new ATOM 764 N ASP A 50 5.032 -1.771 -5.056 1.00 0.00 N ATOM 765 CA ASP A 50 5.578 -1.078 -6.254 1.00 0.00 C ATOM 766 C ASP A 50 4.421 -0.503 -7.087 1.00 0.00 C ATOM 767 O ASP A 50 3.500 -1.217 -7.430 1.00 0.00 O ATOM 768 CB ASP A 50 6.329 -2.170 -7.024 1.00 0.00 C ATOM 769 CG ASP A 50 6.746 -1.647 -8.400 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.810 -0.439 -8.559 1.00 0.00 O ATOM 771 OD2 ASP A 50 6.993 -2.464 -9.272 1.00 0.00 O ATOM 0 H ASP A 50 4.823 -2.761 -5.185 1.00 0.00 H new ATOM 0 HA ASP A 50 6.232 -0.242 -6.006 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.209 -2.483 -6.462 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.694 -3.049 -7.137 1.00 0.00 H new ATOM 776 N PRO A 51 4.498 0.773 -7.386 1.00 0.00 N ATOM 777 CA PRO A 51 3.429 1.426 -8.181 1.00 0.00 C ATOM 778 C PRO A 51 3.422 0.872 -9.605 1.00 0.00 C ATOM 779 O PRO A 51 2.391 0.786 -10.243 1.00 0.00 O ATOM 780 CB PRO A 51 3.810 2.906 -8.155 1.00 0.00 C ATOM 781 CG PRO A 51 5.281 2.912 -7.901 1.00 0.00 C ATOM 782 CD PRO A 51 5.565 1.717 -7.031 1.00 0.00 C ATOM 0 HA PRO A 51 2.427 1.254 -7.788 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.569 3.394 -9.099 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.271 3.441 -7.373 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.837 2.853 -8.837 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.586 3.834 -7.407 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.552 1.301 -7.231 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.537 1.975 -5.972 1.00 0.00 H new ATOM 790 N LYS A 52 4.561 0.477 -10.102 1.00 0.00 N ATOM 791 CA LYS A 52 4.608 -0.090 -11.476 1.00 0.00 C ATOM 792 C LYS A 52 3.768 -1.369 -11.525 1.00 0.00 C ATOM 793 O LYS A 52 3.288 -1.771 -12.566 1.00 0.00 O ATOM 794 CB LYS A 52 6.085 -0.396 -11.733 1.00 0.00 C ATOM 795 CG LYS A 52 6.875 0.914 -11.777 1.00 0.00 C ATOM 796 CD LYS A 52 7.654 0.998 -13.090 1.00 0.00 C ATOM 797 CE LYS A 52 8.935 1.805 -12.871 1.00 0.00 C ATOM 798 NZ LYS A 52 8.986 2.764 -14.009 1.00 0.00 N ATOM 0 H LYS A 52 5.457 0.522 -9.617 1.00 0.00 H new ATOM 0 HA LYS A 52 4.208 0.590 -12.228 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.476 -1.043 -10.948 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.198 -0.934 -12.674 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.197 1.763 -11.690 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.561 0.966 -10.931 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.898 -0.003 -13.445 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.042 1.469 -13.859 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.913 2.328 -11.915 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.812 1.158 -12.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.839 3.354 -13.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.013 2.238 -14.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.142 3.371 -13.989 1.00 0.00 H new ATOM 812 N GLN A 53 3.577 -2.004 -10.397 1.00 0.00 N ATOM 813 CA GLN A 53 2.756 -3.248 -10.368 1.00 0.00 C ATOM 814 C GLN A 53 1.271 -2.879 -10.441 1.00 0.00 C ATOM 815 O GLN A 53 0.892 -1.753 -10.187 1.00 0.00 O ATOM 816 CB GLN A 53 3.087 -3.913 -9.032 1.00 0.00 C ATOM 817 CG GLN A 53 4.526 -4.434 -9.066 1.00 0.00 C ATOM 818 CD GLN A 53 4.577 -5.742 -9.859 1.00 0.00 C ATOM 819 OE1 GLN A 53 4.181 -6.780 -9.367 1.00 0.00 O ATOM 820 NE2 GLN A 53 5.051 -5.735 -11.074 1.00 0.00 N ATOM 0 H GLN A 53 3.955 -1.713 -9.495 1.00 0.00 H new ATOM 0 HA GLN A 53 2.966 -3.913 -11.206 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.966 -3.198 -8.218 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.396 -4.734 -8.841 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.181 -3.693 -9.524 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.889 -4.597 -8.051 1.00 0.00 H new ATOM 0 HE21 GLN A 53 5.383 -4.863 -11.487 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.089 -6.601 -11.611 1.00 0.00 H new ATOM 829 N GLU A 54 0.429 -3.806 -10.804 1.00 0.00 N ATOM 830 CA GLU A 54 -1.023 -3.481 -10.910 1.00 0.00 C ATOM 831 C GLU A 54 -1.765 -3.747 -9.595 1.00 0.00 C ATOM 832 O GLU A 54 -2.895 -3.334 -9.438 1.00 0.00 O ATOM 833 CB GLU A 54 -1.554 -4.390 -12.018 1.00 0.00 C ATOM 834 CG GLU A 54 -2.029 -3.532 -13.193 1.00 0.00 C ATOM 835 CD GLU A 54 -2.392 -4.435 -14.374 1.00 0.00 C ATOM 836 OE1 GLU A 54 -1.800 -5.495 -14.487 1.00 0.00 O ATOM 837 OE2 GLU A 54 -3.256 -4.050 -15.144 1.00 0.00 O ATOM 0 H GLU A 54 0.680 -4.768 -11.031 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.175 -2.424 -11.128 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.773 -5.076 -12.346 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.376 -4.999 -11.642 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.894 -2.938 -12.897 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.246 -2.832 -13.485 1.00 0.00 H new ATOM 844 N TRP A 55 -1.163 -4.420 -8.646 1.00 0.00 N ATOM 845 CA TRP A 55 -1.890 -4.670 -7.371 1.00 0.00 C ATOM 846 C TRP A 55 -1.819 -3.429 -6.483 1.00 0.00 C ATOM 847 O TRP A 55 -2.782 -3.086 -5.825 1.00 0.00 O ATOM 848 CB TRP A 55 -1.226 -5.892 -6.734 1.00 0.00 C ATOM 849 CG TRP A 55 0.165 -5.590 -6.285 1.00 0.00 C ATOM 850 CD1 TRP A 55 1.285 -5.838 -7.004 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.609 -5.023 -5.019 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.386 -5.462 -6.255 1.00 0.00 N ATOM 853 CE2 TRP A 55 2.019 -4.955 -5.030 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.066 -4.566 -3.874 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.736 -4.460 -3.951 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.655 -4.060 -2.780 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.056 -4.009 -2.817 1.00 0.00 C ATOM 0 H TRP A 55 -0.218 -4.799 -8.699 1.00 0.00 H new ATOM 0 HA TRP A 55 -2.951 -4.869 -7.526 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.819 -6.227 -5.883 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.207 -6.712 -7.452 1.00 0.00 H new ATOM 0 HD1 TRP A 55 1.314 -6.260 -7.998 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.351 -5.550 -6.572 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.145 -4.604 -3.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.815 -4.423 -3.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.128 -3.708 -1.906 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.607 -3.623 -1.972 1.00 0.00 H new ATOM 868 N VAL A 56 -0.723 -2.709 -6.493 1.00 0.00 N ATOM 869 CA VAL A 56 -0.688 -1.463 -5.679 1.00 0.00 C ATOM 870 C VAL A 56 -1.704 -0.507 -6.298 1.00 0.00 C ATOM 871 O VAL A 56 -2.479 0.136 -5.619 1.00 0.00 O ATOM 872 CB VAL A 56 0.722 -0.874 -5.796 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.780 0.406 -4.965 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.760 -1.857 -5.255 1.00 0.00 C ATOM 0 H VAL A 56 0.126 -2.925 -7.016 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.923 -1.640 -4.630 1.00 0.00 H new ATOM 0 HB VAL A 56 0.940 -0.670 -6.844 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.777 0.841 -5.036 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.046 1.118 -5.342 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.558 0.174 -3.923 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.755 -1.422 -5.346 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.550 -2.067 -4.206 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.716 -2.784 -5.826 1.00 0.00 H new ATOM 884 N GLN A 57 -1.712 -0.446 -7.605 1.00 0.00 N ATOM 885 CA GLN A 57 -2.681 0.430 -8.321 1.00 0.00 C ATOM 886 C GLN A 57 -4.092 -0.130 -8.140 1.00 0.00 C ATOM 887 O GLN A 57 -4.986 0.548 -7.674 1.00 0.00 O ATOM 888 CB GLN A 57 -2.257 0.359 -9.791 1.00 0.00 C ATOM 889 CG GLN A 57 -1.744 1.727 -10.242 1.00 0.00 C ATOM 890 CD GLN A 57 -0.739 1.546 -11.381 1.00 0.00 C ATOM 891 OE1 GLN A 57 0.116 0.684 -11.321 1.00 0.00 O ATOM 892 NE2 GLN A 57 -0.804 2.327 -12.424 1.00 0.00 N ATOM 0 H GLN A 57 -1.081 -0.972 -8.210 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.686 1.455 -7.951 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.479 -0.393 -9.920 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.101 0.054 -10.409 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.576 2.348 -10.573 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.273 2.244 -9.406 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -1.521 3.051 -12.475 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -0.138 2.214 -13.188 1.00 0.00 H new ATOM 901 N ARG A 58 -4.290 -1.376 -8.486 1.00 0.00 N ATOM 902 CA ARG A 58 -5.635 -1.999 -8.313 1.00 0.00 C ATOM 903 C ARG A 58 -6.101 -1.777 -6.874 1.00 0.00 C ATOM 904 O ARG A 58 -7.264 -1.548 -6.606 1.00 0.00 O ATOM 905 CB ARG A 58 -5.409 -3.491 -8.586 1.00 0.00 C ATOM 906 CG ARG A 58 -6.656 -4.290 -8.203 1.00 0.00 C ATOM 907 CD ARG A 58 -6.346 -5.788 -8.270 1.00 0.00 C ATOM 908 NE ARG A 58 -7.170 -6.302 -9.400 1.00 0.00 N ATOM 909 CZ ARG A 58 -7.037 -7.540 -9.793 1.00 0.00 C ATOM 910 NH1 ARG A 58 -6.053 -7.870 -10.585 1.00 0.00 N ATOM 911 NH2 ARG A 58 -7.888 -8.446 -9.396 1.00 0.00 N ATOM 0 H ARG A 58 -3.577 -1.989 -8.881 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.394 -1.580 -8.974 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.178 -3.645 -9.640 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.550 -3.847 -8.017 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.979 -4.020 -7.198 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.477 -4.048 -8.878 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.284 -5.964 -8.444 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.603 -6.286 -7.335 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.837 -5.687 -9.866 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.389 -7.161 -10.896 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.948 -8.837 -10.893 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -8.657 -8.187 -8.778 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.784 -9.413 -9.703 1.00 0.00 H new ATOM 925 N TYR A 59 -5.184 -1.836 -5.951 1.00 0.00 N ATOM 926 CA TYR A 59 -5.538 -1.623 -4.525 1.00 0.00 C ATOM 927 C TYR A 59 -5.862 -0.150 -4.287 1.00 0.00 C ATOM 928 O TYR A 59 -6.930 0.198 -3.824 1.00 0.00 O ATOM 929 CB TYR A 59 -4.282 -2.008 -3.747 1.00 0.00 C ATOM 930 CG TYR A 59 -4.173 -3.513 -3.575 1.00 0.00 C ATOM 931 CD1 TYR A 59 -4.791 -4.395 -4.477 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.441 -4.025 -2.494 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.676 -5.777 -4.291 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.331 -5.407 -2.310 1.00 0.00 C ATOM 935 CZ TYR A 59 -3.949 -6.281 -3.209 1.00 0.00 C ATOM 936 OH TYR A 59 -3.852 -7.641 -3.027 1.00 0.00 O ATOM 0 H TYR A 59 -4.197 -2.024 -6.127 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.408 -2.206 -4.223 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.401 -1.636 -4.269 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.298 -1.529 -2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.354 -4.007 -5.313 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.961 -3.350 -1.801 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.150 -6.456 -4.985 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.769 -5.798 -1.475 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.963 -7.946 -3.304 1.00 0.00 H new ATOM 946 N MET A 60 -4.939 0.719 -4.602 1.00 0.00 N ATOM 947 CA MET A 60 -5.178 2.178 -4.401 1.00 0.00 C ATOM 948 C MET A 60 -6.538 2.575 -4.983 1.00 0.00 C ATOM 949 O MET A 60 -7.162 3.521 -4.544 1.00 0.00 O ATOM 950 CB MET A 60 -4.047 2.873 -5.147 1.00 0.00 C ATOM 951 CG MET A 60 -3.332 3.836 -4.197 1.00 0.00 C ATOM 952 SD MET A 60 -1.656 4.123 -4.788 1.00 0.00 S ATOM 953 CE MET A 60 -0.995 2.577 -4.147 1.00 0.00 C ATOM 0 H MET A 60 -4.027 0.480 -4.991 1.00 0.00 H new ATOM 0 HA MET A 60 -5.194 2.453 -3.346 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.343 2.135 -5.533 1.00 0.00 H new ATOM 0 HB3 MET A 60 -4.442 3.417 -6.005 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.876 4.779 -4.140 1.00 0.00 H new ATOM 0 HG3 MET A 60 -3.308 3.420 -3.190 1.00 0.00 H new ATOM 0 HE1 MET A 60 0.093 2.633 -4.113 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.381 2.405 -3.142 1.00 0.00 H new ATOM 0 HE3 MET A 60 -1.296 1.755 -4.797 1.00 0.00 H new ATOM 963 N LYS A 61 -7.004 1.848 -5.962 1.00 0.00 N ATOM 964 CA LYS A 61 -8.326 2.169 -6.570 1.00 0.00 C ATOM 965 C LYS A 61 -9.446 1.844 -5.578 1.00 0.00 C ATOM 966 O LYS A 61 -10.233 2.695 -5.215 1.00 0.00 O ATOM 967 CB LYS A 61 -8.427 1.271 -7.803 1.00 0.00 C ATOM 968 CG LYS A 61 -8.148 2.096 -9.061 1.00 0.00 C ATOM 969 CD LYS A 61 -8.838 1.444 -10.261 1.00 0.00 C ATOM 970 CE LYS A 61 -8.228 1.983 -11.556 1.00 0.00 C ATOM 971 NZ LYS A 61 -8.577 0.974 -12.594 1.00 0.00 N ATOM 0 H LYS A 61 -6.525 1.044 -6.367 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.419 3.224 -6.829 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.713 0.451 -7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.420 0.825 -7.861 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.511 3.115 -8.929 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.074 2.160 -9.236 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.723 0.361 -10.216 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.908 1.652 -10.236 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.634 2.963 -11.806 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.148 2.099 -11.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.192 1.274 -13.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.171 0.053 -12.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.611 0.890 -12.663 1.00 0.00 H new ATOM 985 N ASN A 62 -9.518 0.619 -5.129 1.00 0.00 N ATOM 986 CA ASN A 62 -10.583 0.249 -4.155 1.00 0.00 C ATOM 987 C ASN A 62 -10.342 0.978 -2.830 1.00 0.00 C ATOM 988 O ASN A 62 -11.250 1.200 -2.054 1.00 0.00 O ATOM 989 CB ASN A 62 -10.453 -1.265 -3.976 1.00 0.00 C ATOM 990 CG ASN A 62 -11.748 -1.823 -3.381 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.626 -2.254 -4.102 1.00 0.00 O ATOM 992 ND2 ASN A 62 -11.905 -1.833 -2.085 1.00 0.00 N ATOM 0 H ASN A 62 -8.888 -0.138 -5.394 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.580 0.525 -4.497 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -10.248 -1.739 -4.936 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.612 -1.493 -3.322 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -12.764 -2.202 -1.678 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.168 -1.471 -1.479 1.00 0.00 H new