USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 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 12 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 15 MET CE :methyl -159:sc= -0.0701 (180deg=-0.775) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0194 X(o=-0.019,f=-0.0023) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0.047 X(o=0.047,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -154:sc= -0.122 (180deg=-0.731) USER MOD Single : A 39 ASN : amide:sc= -0.818 X(o=-0.82,f=-0.52) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 117:sc= 1.25 USER MOD Single : A 44 CYS SG : rot 130:sc= -0.417 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -173:sc= -6.99! (180deg=-7.35!) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -10.269 20.846 22.879 1.00 0.00 N ATOM 158 CA PHE A 11 -9.577 21.828 21.997 1.00 0.00 C ATOM 159 C PHE A 11 -10.294 23.177 22.036 1.00 0.00 C ATOM 160 O PHE A 11 -9.717 24.204 21.742 1.00 0.00 O ATOM 161 CB PHE A 11 -9.658 21.237 20.594 1.00 0.00 C ATOM 162 CG PHE A 11 -8.751 20.034 20.492 1.00 0.00 C ATOM 163 CD1 PHE A 11 -7.407 20.201 20.139 1.00 0.00 C ATOM 164 CD2 PHE A 11 -9.256 18.753 20.742 1.00 0.00 C ATOM 165 CE1 PHE A 11 -6.567 19.086 20.037 1.00 0.00 C ATOM 166 CE2 PHE A 11 -8.417 17.639 20.638 1.00 0.00 C ATOM 167 CZ PHE A 11 -7.073 17.806 20.286 1.00 0.00 C ATOM 0 HA PHE A 11 -8.548 21.999 22.313 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.685 20.949 20.369 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.368 21.986 19.857 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.018 21.190 19.945 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.293 18.625 21.015 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.529 19.214 19.766 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.806 16.650 20.829 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.425 16.945 20.206 1.00 0.00 H new ATOM 177 N GLN A 12 -11.550 23.186 22.391 1.00 0.00 N ATOM 178 CA GLN A 12 -12.289 24.479 22.440 1.00 0.00 C ATOM 179 C GLN A 12 -11.434 25.533 23.141 1.00 0.00 C ATOM 180 O GLN A 12 -11.283 26.639 22.666 1.00 0.00 O ATOM 181 CB GLN A 12 -13.557 24.194 23.244 1.00 0.00 C ATOM 182 CG GLN A 12 -14.457 25.432 23.214 1.00 0.00 C ATOM 183 CD GLN A 12 -15.786 25.115 23.904 1.00 0.00 C ATOM 184 OE1 GLN A 12 -16.096 23.967 24.152 1.00 0.00 O ATOM 185 NE2 GLN A 12 -16.590 26.093 24.224 1.00 0.00 N ATOM 0 H GLN A 12 -12.093 22.361 22.647 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.525 24.859 21.446 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.083 23.336 22.825 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.301 23.940 24.273 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -13.964 26.265 23.716 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -14.635 25.741 22.184 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.329 27.057 24.015 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.479 25.893 24.683 1.00 0.00 H new ATOM 194 N ALA A 13 -10.866 25.195 24.265 1.00 0.00 N ATOM 195 CA ALA A 13 -10.015 26.179 24.990 1.00 0.00 C ATOM 196 C ALA A 13 -8.878 26.651 24.079 1.00 0.00 C ATOM 197 O ALA A 13 -8.269 27.675 24.313 1.00 0.00 O ATOM 198 CB ALA A 13 -9.461 25.414 26.192 1.00 0.00 C ATOM 0 H ALA A 13 -10.954 24.282 24.712 1.00 0.00 H new ATOM 0 HA ALA A 13 -10.570 27.066 25.297 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.821 26.073 26.779 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.286 25.063 26.812 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.880 24.560 25.844 1.00 0.00 H new ATOM 204 N PHE A 14 -8.587 25.910 23.043 1.00 0.00 N ATOM 205 CA PHE A 14 -7.491 26.315 22.122 1.00 0.00 C ATOM 206 C PHE A 14 -8.044 27.157 20.967 1.00 0.00 C ATOM 207 O PHE A 14 -7.377 27.377 19.977 1.00 0.00 O ATOM 208 CB PHE A 14 -6.921 25.002 21.589 1.00 0.00 C ATOM 209 CG PHE A 14 -6.589 24.071 22.734 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.508 24.559 24.046 1.00 0.00 C ATOM 211 CD2 PHE A 14 -6.359 22.714 22.479 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.200 23.689 25.099 1.00 0.00 C ATOM 213 CE2 PHE A 14 -6.050 21.845 23.531 1.00 0.00 C ATOM 214 CZ PHE A 14 -5.970 22.332 24.841 1.00 0.00 C ATOM 0 H PHE A 14 -9.062 25.042 22.797 1.00 0.00 H new ATOM 0 HA PHE A 14 -6.737 26.921 22.625 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.642 24.528 20.923 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.025 25.199 21.000 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.683 25.606 24.244 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.420 22.337 21.469 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.140 24.064 26.110 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -5.873 20.798 23.332 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.731 21.661 25.653 1.00 0.00 H new ATOM 224 N MET A 15 -9.260 27.622 21.077 1.00 0.00 N ATOM 225 CA MET A 15 -9.840 28.436 19.976 1.00 0.00 C ATOM 226 C MET A 15 -9.707 29.933 20.280 1.00 0.00 C ATOM 227 O MET A 15 -10.256 30.438 21.239 1.00 0.00 O ATOM 228 CB MET A 15 -11.310 28.016 19.917 1.00 0.00 C ATOM 229 CG MET A 15 -12.093 28.676 21.055 1.00 0.00 C ATOM 230 SD MET A 15 -13.701 27.863 21.230 1.00 0.00 S ATOM 231 CE MET A 15 -14.380 28.352 19.626 1.00 0.00 C ATOM 0 H MET A 15 -9.872 27.473 21.879 1.00 0.00 H new ATOM 0 HA MET A 15 -9.330 28.273 19.027 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.739 28.302 18.957 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.389 26.931 19.992 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.533 28.602 21.987 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.230 29.737 20.849 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.468 28.289 19.657 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.082 29.376 19.402 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.000 27.686 18.852 1.00 0.00 H new ATOM 241 N LYS A 16 -8.981 30.646 19.462 1.00 0.00 N ATOM 242 CA LYS A 16 -8.814 32.108 19.690 1.00 0.00 C ATOM 243 C LYS A 16 -9.802 32.886 18.817 1.00 0.00 C ATOM 244 O LYS A 16 -9.494 33.273 17.708 1.00 0.00 O ATOM 245 CB LYS A 16 -7.374 32.415 19.275 1.00 0.00 C ATOM 246 CG LYS A 16 -7.056 33.879 19.585 1.00 0.00 C ATOM 247 CD LYS A 16 -6.448 34.542 18.348 1.00 0.00 C ATOM 248 CE LYS A 16 -5.604 35.744 18.777 1.00 0.00 C ATOM 249 NZ LYS A 16 -4.779 36.079 17.582 1.00 0.00 N ATOM 0 H LYS A 16 -8.496 30.277 18.644 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.005 32.392 20.725 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.683 31.761 19.807 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.241 32.220 18.211 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.963 34.404 19.883 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.362 33.942 20.423 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.831 33.826 17.805 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.238 34.862 17.669 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.233 36.584 19.071 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.977 35.501 19.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.172 36.895 17.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.186 35.263 17.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.403 36.313 16.784 1.00 0.00 H new ATOM 263 N ASN A 17 -10.987 33.109 19.312 1.00 0.00 N ATOM 264 CA ASN A 17 -12.005 33.859 18.521 1.00 0.00 C ATOM 265 C ASN A 17 -12.309 33.136 17.205 1.00 0.00 C ATOM 266 O ASN A 17 -12.276 33.722 16.142 1.00 0.00 O ATOM 267 CB ASN A 17 -11.378 35.228 18.255 1.00 0.00 C ATOM 268 CG ASN A 17 -11.027 35.898 19.585 1.00 0.00 C ATOM 269 OD1 ASN A 17 -11.866 36.027 20.454 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.813 36.332 19.781 1.00 0.00 N ATOM 0 H ASN A 17 -11.297 32.803 20.234 1.00 0.00 H new ATOM 0 HA ASN A 17 -12.952 33.943 19.054 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.482 35.117 17.645 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -12.071 35.854 17.693 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.568 36.780 20.664 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.109 36.224 19.051 1.00 0.00 H new ATOM 277 N GLY A 18 -12.619 31.871 17.271 1.00 0.00 N ATOM 278 CA GLY A 18 -12.944 31.114 16.028 1.00 0.00 C ATOM 279 C GLY A 18 -11.681 30.466 15.450 1.00 0.00 C ATOM 280 O GLY A 18 -11.755 29.586 14.616 1.00 0.00 O ATOM 0 H GLY A 18 -12.662 31.327 18.133 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.687 30.347 16.246 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -13.386 31.785 15.291 1.00 0.00 H new ATOM 284 N LYS A 19 -10.524 30.890 15.877 1.00 0.00 N ATOM 285 CA LYS A 19 -9.270 30.286 15.335 1.00 0.00 C ATOM 286 C LYS A 19 -8.735 29.216 16.288 1.00 0.00 C ATOM 287 O LYS A 19 -8.315 29.506 17.388 1.00 0.00 O ATOM 288 CB LYS A 19 -8.281 31.448 15.230 1.00 0.00 C ATOM 289 CG LYS A 19 -7.134 31.060 14.291 1.00 0.00 C ATOM 290 CD LYS A 19 -6.431 29.809 14.826 1.00 0.00 C ATOM 291 CE LYS A 19 -5.101 29.618 14.094 1.00 0.00 C ATOM 292 NZ LYS A 19 -5.409 28.671 12.985 1.00 0.00 N ATOM 0 H LYS A 19 -10.390 31.624 16.573 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.434 29.799 14.374 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.787 32.337 14.855 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.889 31.696 16.216 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.519 30.872 13.289 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.423 31.882 14.210 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.258 29.907 15.898 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.065 28.934 14.684 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.721 30.565 13.711 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.338 29.214 14.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.546 28.489 12.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.763 27.777 13.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.134 29.086 12.365 1.00 0.00 H new ATOM 306 N LEU A 20 -8.739 27.981 15.873 1.00 0.00 N ATOM 307 CA LEU A 20 -8.223 26.898 16.758 1.00 0.00 C ATOM 308 C LEU A 20 -6.760 26.591 16.419 1.00 0.00 C ATOM 309 O LEU A 20 -6.427 26.280 15.294 1.00 0.00 O ATOM 310 CB LEU A 20 -9.107 25.687 16.459 1.00 0.00 C ATOM 311 CG LEU A 20 -9.010 24.686 17.613 1.00 0.00 C ATOM 312 CD1 LEU A 20 -9.828 23.438 17.276 1.00 0.00 C ATOM 313 CD2 LEU A 20 -7.546 24.293 17.827 1.00 0.00 C ATOM 0 H LEU A 20 -9.076 27.674 14.961 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.254 27.175 17.812 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.141 26.003 16.324 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.793 25.216 15.528 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.401 25.142 18.523 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.759 22.725 18.098 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.871 23.717 17.124 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.438 22.982 16.366 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.477 23.580 18.649 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.155 23.837 16.917 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.962 25.182 18.067 1.00 0.00 H new ATOM 325 N PHE A 21 -5.885 26.667 17.386 1.00 0.00 N ATOM 326 CA PHE A 21 -4.448 26.365 17.108 1.00 0.00 C ATOM 327 C PHE A 21 -4.094 24.974 17.640 1.00 0.00 C ATOM 328 O PHE A 21 -3.422 24.827 18.641 1.00 0.00 O ATOM 329 CB PHE A 21 -3.627 27.450 17.824 1.00 0.00 C ATOM 330 CG PHE A 21 -4.255 27.809 19.151 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.974 27.045 20.291 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.114 28.910 19.241 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.555 27.383 21.520 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.693 29.249 20.470 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.413 28.486 21.609 1.00 0.00 C ATOM 0 H PHE A 21 -6.099 26.923 18.350 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.238 26.366 16.038 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.608 27.096 17.982 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.562 28.338 17.195 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.310 26.196 20.222 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.331 29.499 18.362 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.341 26.793 22.399 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.356 30.099 20.539 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.859 28.748 22.557 1.00 0.00 H new ATOM 345 N CYS A 22 -4.551 23.952 16.969 1.00 0.00 N ATOM 346 CA CYS A 22 -4.259 22.558 17.417 1.00 0.00 C ATOM 347 C CYS A 22 -2.770 22.375 17.751 1.00 0.00 C ATOM 348 O CYS A 22 -2.442 21.856 18.800 1.00 0.00 O ATOM 349 CB CYS A 22 -4.653 21.672 16.235 1.00 0.00 C ATOM 350 SG CYS A 22 -5.689 20.307 16.824 1.00 0.00 S ATOM 0 H CYS A 22 -5.118 24.022 16.124 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.806 22.308 18.326 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.193 22.258 15.491 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.761 21.281 15.746 1.00 0.00 H new ATOM 355 N PRO A 23 -1.908 22.791 16.853 1.00 0.00 N ATOM 356 CA PRO A 23 -0.450 22.641 17.079 1.00 0.00 C ATOM 357 C PRO A 23 -0.008 23.424 18.318 1.00 0.00 C ATOM 358 O PRO A 23 0.482 24.532 18.227 1.00 0.00 O ATOM 359 CB PRO A 23 0.154 23.224 15.800 1.00 0.00 C ATOM 360 CG PRO A 23 -0.990 23.681 14.876 1.00 0.00 C ATOM 361 CD PRO A 23 -2.330 23.429 15.581 1.00 0.00 C ATOM 0 HA PRO A 23 -0.140 21.613 17.264 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.805 24.065 16.039 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.769 22.477 15.298 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.882 24.739 14.638 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.952 23.137 13.932 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.878 24.355 15.754 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.980 22.778 14.996 1.00 0.00 H new ATOM 369 N GLN A 24 -0.176 22.846 19.477 1.00 0.00 N ATOM 370 CA GLN A 24 0.235 23.540 20.730 1.00 0.00 C ATOM 371 C GLN A 24 1.174 22.641 21.535 1.00 0.00 C ATOM 372 O GLN A 24 2.376 22.813 21.526 1.00 0.00 O ATOM 373 CB GLN A 24 -1.071 23.778 21.493 1.00 0.00 C ATOM 374 CG GLN A 24 -0.761 24.135 22.949 1.00 0.00 C ATOM 375 CD GLN A 24 -2.051 24.082 23.769 1.00 0.00 C ATOM 376 OE1 GLN A 24 -2.625 25.104 24.088 1.00 0.00 O ATOM 377 NE2 GLN A 24 -2.535 22.924 24.128 1.00 0.00 N ATOM 0 H GLN A 24 -0.582 21.920 19.610 1.00 0.00 H new ATOM 0 HA GLN A 24 0.769 24.471 20.539 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.636 24.583 21.024 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.695 22.885 21.452 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.028 23.439 23.358 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.321 25.131 23.005 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.054 22.065 23.861 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.394 22.878 24.676 1.00 0.00 H new ATOM 386 N ASP A 25 0.630 21.678 22.224 1.00 0.00 N ATOM 387 CA ASP A 25 1.484 20.758 23.027 1.00 0.00 C ATOM 388 C ASP A 25 1.066 19.307 22.779 1.00 0.00 C ATOM 389 O ASP A 25 0.386 18.701 23.582 1.00 0.00 O ATOM 390 CB ASP A 25 1.233 21.151 24.483 1.00 0.00 C ATOM 391 CG ASP A 25 2.447 20.768 25.331 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.454 21.449 25.230 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.350 19.798 26.066 1.00 0.00 O ATOM 0 H ASP A 25 -0.371 21.487 22.266 1.00 0.00 H new ATOM 0 HA ASP A 25 2.539 20.835 22.764 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.049 22.223 24.555 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.341 20.649 24.858 1.00 0.00 H new ATOM 398 N LYS A 26 1.465 18.749 21.669 1.00 0.00 N ATOM 399 CA LYS A 26 1.087 17.337 21.363 1.00 0.00 C ATOM 400 C LYS A 26 1.797 16.364 22.312 1.00 0.00 C ATOM 401 O LYS A 26 1.589 15.168 22.250 1.00 0.00 O ATOM 402 CB LYS A 26 1.545 17.111 19.922 1.00 0.00 C ATOM 403 CG LYS A 26 0.430 17.534 18.962 1.00 0.00 C ATOM 404 CD LYS A 26 0.982 17.594 17.536 1.00 0.00 C ATOM 405 CE LYS A 26 0.158 18.586 16.713 1.00 0.00 C ATOM 406 NZ LYS A 26 0.628 18.401 15.311 1.00 0.00 N ATOM 0 H LYS A 26 2.036 19.208 20.960 1.00 0.00 H new ATOM 0 HA LYS A 26 0.018 17.165 21.488 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.450 17.685 19.722 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.794 16.061 19.768 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.397 16.826 19.014 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.035 18.508 19.252 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.028 17.899 17.552 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.945 16.606 17.078 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.909 18.383 16.802 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.318 19.610 17.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.109 19.048 14.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.646 18.607 15.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.457 17.419 15.014 1.00 0.00 H new ATOM 420 N LYS A 27 2.631 16.861 23.188 1.00 0.00 N ATOM 421 CA LYS A 27 3.344 15.958 24.135 1.00 0.00 C ATOM 422 C LYS A 27 2.389 14.884 24.666 1.00 0.00 C ATOM 423 O LYS A 27 2.795 13.797 25.024 1.00 0.00 O ATOM 424 CB LYS A 27 3.808 16.871 25.269 1.00 0.00 C ATOM 425 CG LYS A 27 4.869 17.841 24.744 1.00 0.00 C ATOM 426 CD LYS A 27 6.143 17.064 24.401 1.00 0.00 C ATOM 427 CE LYS A 27 7.204 18.030 23.870 1.00 0.00 C ATOM 428 NZ LYS A 27 8.250 17.154 23.271 1.00 0.00 N ATOM 0 H LYS A 27 2.848 17.853 23.287 1.00 0.00 H new ATOM 0 HA LYS A 27 4.175 15.435 23.663 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.961 17.426 25.673 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.217 16.275 26.085 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.498 18.360 23.861 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.085 18.602 25.494 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.516 16.548 25.286 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.926 16.300 23.655 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.785 18.709 23.128 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.614 18.646 24.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.015 17.742 22.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.635 16.523 24.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.831 16.585 22.508 1.00 0.00 H new ATOM 442 N PHE A 28 1.117 15.180 24.711 1.00 0.00 N ATOM 443 CA PHE A 28 0.132 14.178 25.210 1.00 0.00 C ATOM 444 C PHE A 28 0.341 12.836 24.503 1.00 0.00 C ATOM 445 O PHE A 28 -0.056 11.797 24.990 1.00 0.00 O ATOM 446 CB PHE A 28 -1.234 14.767 24.856 1.00 0.00 C ATOM 447 CG PHE A 28 -1.326 16.180 25.383 1.00 0.00 C ATOM 448 CD1 PHE A 28 -1.083 16.438 26.737 1.00 0.00 C ATOM 449 CD2 PHE A 28 -1.656 17.230 24.517 1.00 0.00 C ATOM 450 CE1 PHE A 28 -1.169 17.747 27.226 1.00 0.00 C ATOM 451 CE2 PHE A 28 -1.743 18.539 25.007 1.00 0.00 C ATOM 452 CZ PHE A 28 -1.499 18.798 26.362 1.00 0.00 C ATOM 0 H PHE A 28 0.718 16.073 24.423 1.00 0.00 H new ATOM 0 HA PHE A 28 0.232 13.990 26.279 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.375 14.761 23.775 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.028 14.155 25.285 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.829 15.628 27.404 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.843 17.030 23.472 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.981 17.946 28.271 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.998 19.349 24.340 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.565 19.808 26.740 1.00 0.00 H new ATOM 462 N PHE A 29 0.967 12.852 23.357 1.00 0.00 N ATOM 463 CA PHE A 29 1.210 11.583 22.612 1.00 0.00 C ATOM 464 C PHE A 29 1.978 10.592 23.495 1.00 0.00 C ATOM 465 O PHE A 29 2.032 9.410 23.218 1.00 0.00 O ATOM 466 CB PHE A 29 2.055 12.002 21.406 1.00 0.00 C ATOM 467 CG PHE A 29 2.463 10.785 20.609 1.00 0.00 C ATOM 468 CD1 PHE A 29 3.417 9.900 21.124 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.890 10.543 19.354 1.00 0.00 C ATOM 470 CE1 PHE A 29 3.800 8.774 20.384 1.00 0.00 C ATOM 471 CE2 PHE A 29 2.272 9.417 18.614 1.00 0.00 C ATOM 472 CZ PHE A 29 3.226 8.533 19.130 1.00 0.00 C ATOM 0 H PHE A 29 1.322 13.693 22.903 1.00 0.00 H new ATOM 0 HA PHE A 29 0.287 11.087 22.314 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.488 12.686 20.775 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.941 12.540 21.743 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.858 10.085 22.092 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.153 11.225 18.957 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.538 8.092 20.781 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.831 9.231 17.646 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.520 7.664 18.560 1.00 0.00 H new ATOM 482 N GLN A 30 2.574 11.067 24.554 1.00 0.00 N ATOM 483 CA GLN A 30 3.346 10.160 25.453 1.00 0.00 C ATOM 484 C GLN A 30 2.416 9.159 26.148 1.00 0.00 C ATOM 485 O GLN A 30 2.863 8.258 26.828 1.00 0.00 O ATOM 486 CB GLN A 30 3.996 11.085 26.482 1.00 0.00 C ATOM 487 CG GLN A 30 4.961 12.039 25.774 1.00 0.00 C ATOM 488 CD GLN A 30 6.392 11.748 26.226 1.00 0.00 C ATOM 489 OE1 GLN A 30 6.722 11.912 27.384 1.00 0.00 O ATOM 490 NE2 GLN A 30 7.264 11.320 25.354 1.00 0.00 N ATOM 0 H GLN A 30 2.560 12.047 24.837 1.00 0.00 H new ATOM 0 HA GLN A 30 4.080 9.572 24.902 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.230 11.652 27.012 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.531 10.497 27.228 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.879 11.920 24.694 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.700 13.072 26.002 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.988 11.182 24.382 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.222 11.123 25.645 1.00 0.00 H new ATOM 499 N SER A 31 1.129 9.308 25.990 1.00 0.00 N ATOM 500 CA SER A 31 0.191 8.355 26.655 1.00 0.00 C ATOM 501 C SER A 31 -1.065 8.149 25.803 1.00 0.00 C ATOM 502 O SER A 31 -1.334 8.897 24.884 1.00 0.00 O ATOM 503 CB SER A 31 -0.168 9.015 27.987 1.00 0.00 C ATOM 504 OG SER A 31 -0.494 10.379 27.767 1.00 0.00 O ATOM 0 H SER A 31 0.688 10.041 25.435 1.00 0.00 H new ATOM 0 HA SER A 31 0.640 7.371 26.792 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.011 8.498 28.446 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.669 8.937 28.681 1.00 0.00 H new ATOM 0 HG SER A 31 -0.726 10.802 28.620 1.00 0.00 H new ATOM 510 N LEU A 32 -1.836 7.139 26.105 1.00 0.00 N ATOM 511 CA LEU A 32 -3.076 6.881 25.316 1.00 0.00 C ATOM 512 C LEU A 32 -4.078 8.014 25.529 1.00 0.00 C ATOM 513 O LEU A 32 -4.537 8.635 24.591 1.00 0.00 O ATOM 514 CB LEU A 32 -3.632 5.568 25.865 1.00 0.00 C ATOM 515 CG LEU A 32 -4.446 4.865 24.776 1.00 0.00 C ATOM 516 CD1 LEU A 32 -4.651 3.397 25.161 1.00 0.00 C ATOM 517 CD2 LEU A 32 -5.808 5.549 24.635 1.00 0.00 C ATOM 0 H LEU A 32 -1.661 6.481 26.864 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.879 6.823 24.245 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.816 4.925 26.197 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.259 5.762 26.735 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.911 4.922 23.828 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.231 2.895 24.386 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.682 2.909 25.263 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.187 3.341 26.109 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.388 5.049 23.860 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.344 5.492 25.583 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.664 6.594 24.362 1.00 0.00 H new ATOM 529 N ASP A 33 -4.416 8.291 26.754 1.00 0.00 N ATOM 530 CA ASP A 33 -5.382 9.389 27.026 1.00 0.00 C ATOM 531 C ASP A 33 -4.860 10.677 26.401 1.00 0.00 C ATOM 532 O ASP A 33 -5.594 11.433 25.796 1.00 0.00 O ATOM 533 CB ASP A 33 -5.440 9.509 28.550 1.00 0.00 C ATOM 534 CG ASP A 33 -6.564 10.471 28.941 1.00 0.00 C ATOM 535 OD1 ASP A 33 -7.165 11.043 28.048 1.00 0.00 O ATOM 536 OD2 ASP A 33 -6.803 10.619 30.128 1.00 0.00 O ATOM 0 H ASP A 33 -4.066 7.805 27.580 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.370 9.197 26.608 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.612 8.530 28.997 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.486 9.871 28.934 1.00 0.00 H new ATOM 541 N GLY A 34 -3.587 10.922 26.527 1.00 0.00 N ATOM 542 CA GLY A 34 -3.006 12.146 25.921 1.00 0.00 C ATOM 543 C GLY A 34 -2.954 11.952 24.408 1.00 0.00 C ATOM 544 O GLY A 34 -3.110 12.881 23.644 1.00 0.00 O ATOM 0 H GLY A 34 -2.925 10.326 27.024 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.610 13.018 26.172 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.006 12.327 26.315 1.00 0.00 H new ATOM 548 N ILE A 35 -2.750 10.738 23.974 1.00 0.00 N ATOM 549 CA ILE A 35 -2.700 10.463 22.511 1.00 0.00 C ATOM 550 C ILE A 35 -4.079 10.714 21.896 1.00 0.00 C ATOM 551 O ILE A 35 -4.197 11.200 20.788 1.00 0.00 O ATOM 552 CB ILE A 35 -2.297 8.984 22.406 1.00 0.00 C ATOM 553 CG1 ILE A 35 -0.773 8.883 22.332 1.00 0.00 C ATOM 554 CG2 ILE A 35 -2.907 8.347 21.150 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.298 9.322 20.944 1.00 0.00 C ATOM 0 H ILE A 35 -2.615 9.923 24.572 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.999 11.104 21.977 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.667 8.455 23.284 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.319 9.511 23.099 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.456 7.859 22.529 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.611 7.300 21.093 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.994 8.414 21.199 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.550 8.874 20.265 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.788 9.250 20.892 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.742 8.676 20.186 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.602 10.353 20.765 1.00 0.00 H new ATOM 567 N MET A 36 -5.121 10.384 22.605 1.00 0.00 N ATOM 568 CA MET A 36 -6.489 10.605 22.056 1.00 0.00 C ATOM 569 C MET A 36 -6.609 12.022 21.492 1.00 0.00 C ATOM 570 O MET A 36 -7.035 12.219 20.371 1.00 0.00 O ATOM 571 CB MET A 36 -7.433 10.427 23.242 1.00 0.00 C ATOM 572 CG MET A 36 -7.761 8.943 23.418 1.00 0.00 C ATOM 573 SD MET A 36 -8.679 8.350 21.976 1.00 0.00 S ATOM 574 CE MET A 36 -10.254 9.158 22.361 1.00 0.00 C ATOM 0 H MET A 36 -5.086 9.972 23.538 1.00 0.00 H new ATOM 0 HA MET A 36 -6.720 9.914 21.245 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.972 10.818 24.149 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.349 10.996 23.080 1.00 0.00 H new ATOM 0 HG2 MET A 36 -6.842 8.369 23.538 1.00 0.00 H new ATOM 0 HG3 MET A 36 -8.350 8.795 24.323 1.00 0.00 H new ATOM 0 HE1 MET A 36 -11.071 8.599 21.904 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.394 9.186 23.442 1.00 0.00 H new ATOM 0 HE3 MET A 36 -10.246 10.175 21.970 1.00 0.00 H new ATOM 584 N PHE A 37 -6.240 13.014 22.258 1.00 0.00 N ATOM 585 CA PHE A 37 -6.343 14.411 21.752 1.00 0.00 C ATOM 586 C PHE A 37 -5.794 14.477 20.317 1.00 0.00 C ATOM 587 O PHE A 37 -6.425 15.015 19.429 1.00 0.00 O ATOM 588 CB PHE A 37 -5.530 15.260 22.758 1.00 0.00 C ATOM 589 CG PHE A 37 -4.387 15.981 22.079 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.193 15.307 21.819 1.00 0.00 C ATOM 591 CD2 PHE A 37 -4.529 17.322 21.707 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.140 15.967 21.181 1.00 0.00 C ATOM 593 CE2 PHE A 37 -3.476 17.984 21.071 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.282 17.304 20.806 1.00 0.00 C ATOM 0 H PHE A 37 -5.874 12.918 23.205 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.366 14.783 21.691 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.187 15.987 23.237 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.139 14.616 23.546 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.083 14.273 22.112 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.452 17.845 21.911 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.217 15.444 20.978 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -3.583 19.020 20.784 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.469 17.814 20.311 1.00 0.00 H new ATOM 604 N ILE A 38 -4.637 13.919 20.076 1.00 0.00 N ATOM 605 CA ILE A 38 -4.075 13.943 18.695 1.00 0.00 C ATOM 606 C ILE A 38 -5.113 13.414 17.707 1.00 0.00 C ATOM 607 O ILE A 38 -5.303 13.958 16.637 1.00 0.00 O ATOM 608 CB ILE A 38 -2.863 13.012 18.737 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.758 13.642 19.586 1.00 0.00 C ATOM 610 CG2 ILE A 38 -2.349 12.787 17.313 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.482 12.809 19.467 1.00 0.00 C ATOM 0 H ILE A 38 -4.059 13.449 20.773 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.802 14.949 18.377 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.153 12.058 19.177 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.570 14.664 19.256 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.073 13.697 20.628 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.485 12.124 17.339 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.136 12.335 16.709 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.060 13.742 16.875 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.304 13.259 20.073 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.675 11.795 19.818 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.164 12.777 18.425 1.00 0.00 H new ATOM 623 N ASN A 39 -5.786 12.356 18.061 1.00 0.00 N ATOM 624 CA ASN A 39 -6.815 11.788 17.144 1.00 0.00 C ATOM 625 C ASN A 39 -7.979 12.769 16.993 1.00 0.00 C ATOM 626 O ASN A 39 -8.660 12.792 15.987 1.00 0.00 O ATOM 627 CB ASN A 39 -7.283 10.498 17.817 1.00 0.00 C ATOM 628 CG ASN A 39 -6.140 9.482 17.825 1.00 0.00 C ATOM 629 OD1 ASN A 39 -5.441 9.329 16.843 1.00 0.00 O ATOM 630 ND2 ASN A 39 -5.918 8.775 18.900 1.00 0.00 N ATOM 0 H ASN A 39 -5.669 11.860 18.944 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.421 11.602 16.145 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.607 10.705 18.837 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -8.143 10.090 17.286 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.158 8.095 18.915 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.504 8.903 19.725 1.00 0.00 H new ATOM 637 N LYS A 40 -8.210 13.582 17.987 1.00 0.00 N ATOM 638 CA LYS A 40 -9.328 14.563 17.902 1.00 0.00 C ATOM 639 C LYS A 40 -8.803 15.925 17.436 1.00 0.00 C ATOM 640 O LYS A 40 -9.543 16.747 16.934 1.00 0.00 O ATOM 641 CB LYS A 40 -9.879 14.657 19.324 1.00 0.00 C ATOM 642 CG LYS A 40 -11.079 15.607 19.344 1.00 0.00 C ATOM 643 CD LYS A 40 -11.563 15.787 20.783 1.00 0.00 C ATOM 644 CE LYS A 40 -12.187 14.480 21.277 1.00 0.00 C ATOM 645 NZ LYS A 40 -12.601 14.763 22.681 1.00 0.00 N ATOM 0 H LYS A 40 -7.673 13.609 18.854 1.00 0.00 H new ATOM 0 HA LYS A 40 -10.093 14.258 17.188 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -10.177 13.669 19.676 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.105 15.017 20.002 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -10.800 16.571 18.920 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -11.883 15.207 18.726 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.730 16.071 21.426 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -12.294 16.594 20.834 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -13.041 14.192 20.663 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.472 13.659 21.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -13.039 13.914 23.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.767 15.028 23.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -13.287 15.545 22.690 1.00 0.00 H new ATOM 659 N CYS A 41 -7.531 16.170 17.597 1.00 0.00 N ATOM 660 CA CYS A 41 -6.960 17.478 17.161 1.00 0.00 C ATOM 661 C CYS A 41 -7.307 17.740 15.694 1.00 0.00 C ATOM 662 O CYS A 41 -8.168 18.538 15.380 1.00 0.00 O ATOM 663 CB CYS A 41 -5.447 17.325 17.335 1.00 0.00 C ATOM 664 SG CYS A 41 -4.586 18.654 16.453 1.00 0.00 S ATOM 0 H CYS A 41 -6.862 15.521 18.012 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.354 18.316 17.736 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.189 17.353 18.394 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.125 16.356 16.954 1.00 0.00 H new ATOM 669 N ALA A 42 -6.639 17.074 14.796 1.00 0.00 N ATOM 670 CA ALA A 42 -6.921 17.281 13.346 1.00 0.00 C ATOM 671 C ALA A 42 -8.394 16.989 13.044 1.00 0.00 C ATOM 672 O ALA A 42 -8.982 17.572 12.156 1.00 0.00 O ATOM 673 CB ALA A 42 -6.017 16.283 12.623 1.00 0.00 C ATOM 0 H ALA A 42 -5.908 16.393 15.002 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.732 18.307 13.031 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.165 16.372 11.547 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.975 16.494 12.865 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.265 15.270 12.941 1.00 0.00 H new ATOM 679 N THR A 43 -8.995 16.094 13.779 1.00 0.00 N ATOM 680 CA THR A 43 -10.429 15.768 13.533 1.00 0.00 C ATOM 681 C THR A 43 -11.327 16.841 14.153 1.00 0.00 C ATOM 682 O THR A 43 -12.489 16.962 13.819 1.00 0.00 O ATOM 683 CB THR A 43 -10.654 14.418 14.216 1.00 0.00 C ATOM 684 OG1 THR A 43 -9.793 13.447 13.636 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.110 13.988 14.031 1.00 0.00 C ATOM 0 H THR A 43 -8.556 15.574 14.539 1.00 0.00 H new ATOM 0 HA THR A 43 -10.667 15.729 12.470 1.00 0.00 H new ATOM 0 HB THR A 43 -10.437 14.507 15.280 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.164 13.121 14.313 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.270 13.026 14.518 1.00 0.00 H new ATOM 0 HG22 THR A 43 -12.769 14.734 14.476 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.330 13.897 12.967 1.00 0.00 H new ATOM 693 N CYS A 44 -10.797 17.621 15.054 1.00 0.00 N ATOM 694 CA CYS A 44 -11.617 18.687 15.695 1.00 0.00 C ATOM 695 C CYS A 44 -11.466 20.000 14.925 1.00 0.00 C ATOM 696 O CYS A 44 -12.436 20.614 14.528 1.00 0.00 O ATOM 697 CB CYS A 44 -11.057 18.825 17.111 1.00 0.00 C ATOM 698 SG CYS A 44 -11.725 20.320 17.884 1.00 0.00 S ATOM 0 H CYS A 44 -9.830 17.566 15.374 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.679 18.443 15.703 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -11.319 17.949 17.704 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -9.969 18.875 17.079 1.00 0.00 H new ATOM 0 HG CYS A 44 -12.201 20.026 19.058 1.00 0.00 H new ATOM 703 N LYS A 45 -10.254 20.435 14.704 1.00 0.00 N ATOM 704 CA LYS A 45 -10.049 21.706 13.952 1.00 0.00 C ATOM 705 C LYS A 45 -10.825 21.659 12.637 1.00 0.00 C ATOM 706 O LYS A 45 -11.186 22.675 12.078 1.00 0.00 O ATOM 707 CB LYS A 45 -8.545 21.776 13.687 1.00 0.00 C ATOM 708 CG LYS A 45 -8.113 20.569 12.852 1.00 0.00 C ATOM 709 CD LYS A 45 -7.317 21.047 11.639 1.00 0.00 C ATOM 710 CE LYS A 45 -5.856 21.267 12.041 1.00 0.00 C ATOM 711 NZ LYS A 45 -5.086 21.134 10.773 1.00 0.00 N ATOM 0 H LYS A 45 -9.401 19.967 15.010 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.401 22.578 14.503 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.301 22.700 13.162 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.000 21.792 14.631 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.506 19.894 13.456 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.988 20.006 12.527 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.378 20.311 10.838 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.743 21.973 11.253 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.713 22.250 12.489 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.534 20.531 12.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.073 21.272 10.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.236 20.186 10.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.410 21.851 10.093 1.00 0.00 H new ATOM 725 N MET A 46 -11.089 20.481 12.143 1.00 0.00 N ATOM 726 CA MET A 46 -11.846 20.362 10.869 1.00 0.00 C ATOM 727 C MET A 46 -13.337 20.580 11.134 1.00 0.00 C ATOM 728 O MET A 46 -14.083 20.982 10.263 1.00 0.00 O ATOM 729 CB MET A 46 -11.579 18.939 10.373 1.00 0.00 C ATOM 730 CG MET A 46 -12.178 17.924 11.351 1.00 0.00 C ATOM 731 SD MET A 46 -13.297 16.813 10.460 1.00 0.00 S ATOM 732 CE MET A 46 -14.369 18.081 9.738 1.00 0.00 C ATOM 0 H MET A 46 -10.812 19.596 12.568 1.00 0.00 H new ATOM 0 HA MET A 46 -11.541 21.103 10.130 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.013 18.802 9.383 1.00 0.00 H new ATOM 0 HB3 MET A 46 -10.506 18.774 10.276 1.00 0.00 H new ATOM 0 HG2 MET A 46 -11.383 17.351 11.828 1.00 0.00 H new ATOM 0 HG3 MET A 46 -12.718 18.442 12.144 1.00 0.00 H new ATOM 0 HE1 MET A 46 -15.214 17.604 9.242 1.00 0.00 H new ATOM 0 HE2 MET A 46 -14.735 18.739 10.526 1.00 0.00 H new ATOM 0 HE3 MET A 46 -13.804 18.665 9.011 1.00 0.00 H new ATOM 742 N ILE A 47 -13.774 20.327 12.338 1.00 0.00 N ATOM 743 CA ILE A 47 -15.213 20.528 12.666 1.00 0.00 C ATOM 744 C ILE A 47 -15.557 22.009 12.528 1.00 0.00 C ATOM 745 O ILE A 47 -16.645 22.374 12.127 1.00 0.00 O ATOM 746 CB ILE A 47 -15.362 20.074 14.120 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.806 18.656 14.276 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.843 20.084 14.506 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.369 17.761 13.170 1.00 0.00 C ATOM 0 H ILE A 47 -13.196 19.990 13.108 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.878 19.972 12.005 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.809 20.753 14.769 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.717 18.673 14.225 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.073 18.255 15.254 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.951 19.761 15.541 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -17.241 21.093 14.397 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.393 19.405 13.855 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -14.973 16.752 13.282 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.456 17.734 13.242 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.080 18.159 12.197 1.00 0.00 H new ATOM 761 N LEU A 48 -14.627 22.866 12.847 1.00 0.00 N ATOM 762 CA LEU A 48 -14.883 24.327 12.726 1.00 0.00 C ATOM 763 C LEU A 48 -14.994 24.703 11.251 1.00 0.00 C ATOM 764 O LEU A 48 -15.819 25.508 10.865 1.00 0.00 O ATOM 765 CB LEU A 48 -13.666 24.993 13.363 1.00 0.00 C ATOM 766 CG LEU A 48 -13.603 24.615 14.842 1.00 0.00 C ATOM 767 CD1 LEU A 48 -12.221 24.040 15.163 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.854 25.860 15.693 1.00 0.00 C ATOM 0 H LEU A 48 -13.698 22.616 13.187 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.810 24.636 13.210 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.755 24.675 12.855 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.731 26.076 13.254 1.00 0.00 H new ATOM 0 HG LEU A 48 -14.364 23.866 15.062 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.175 23.770 16.218 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.045 23.153 14.554 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.457 24.787 14.946 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.810 25.594 16.749 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.093 26.609 15.475 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -14.839 26.266 15.462 1.00 0.00 H new