USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 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= -0.627 K(o=-0.63,f=-0.022) USER MOD Single : A 15 MET CE :methyl -143:sc= -0.0905 (180deg=-0.957) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0124 X(o=-0.012,f=-0.012) USER MOD Single : A 19 LYS NZ :NH3+ 154:sc= -0.519 (180deg=-2.46!) USER MOD Single : A 24 GLN : amide:sc= -0.23 K(o=-0.23,f=0.53) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 148:sc= -0.169 (180deg=-1.36!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 31 SER OG : rot 180:sc=-0.00597 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -3.58! C(o=-3.6!,f=-4.4!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 107:sc= 0.991 USER MOD Single : A 44 CYS SG : rot 63:sc= -2.74! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 151:sc= -0.0462 (180deg=-1.18) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -11.201 20.632 22.872 1.00 0.00 N ATOM 158 CA PHE A 11 -10.277 21.590 22.198 1.00 0.00 C ATOM 159 C PHE A 11 -10.867 23.001 22.217 1.00 0.00 C ATOM 160 O PHE A 11 -10.174 23.974 21.998 1.00 0.00 O ATOM 161 CB PHE A 11 -10.164 21.091 20.760 1.00 0.00 C ATOM 162 CG PHE A 11 -9.182 19.945 20.688 1.00 0.00 C ATOM 163 CD1 PHE A 11 -9.586 18.649 21.034 1.00 0.00 C ATOM 164 CD2 PHE A 11 -7.868 20.178 20.267 1.00 0.00 C ATOM 165 CE1 PHE A 11 -8.676 17.589 20.958 1.00 0.00 C ATOM 166 CE2 PHE A 11 -6.958 19.118 20.192 1.00 0.00 C ATOM 167 CZ PHE A 11 -7.362 17.824 20.537 1.00 0.00 C ATOM 0 HA PHE A 11 -9.308 21.638 22.695 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -11.141 20.767 20.401 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.838 21.902 20.109 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.600 18.468 21.359 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.556 21.177 20.000 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.987 16.590 21.224 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.944 19.299 19.868 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.660 17.006 20.478 1.00 0.00 H new ATOM 177 N GLN A 12 -12.140 23.126 22.473 1.00 0.00 N ATOM 178 CA GLN A 12 -12.756 24.483 22.499 1.00 0.00 C ATOM 179 C GLN A 12 -11.880 25.433 23.314 1.00 0.00 C ATOM 180 O GLN A 12 -11.883 26.629 23.106 1.00 0.00 O ATOM 181 CB GLN A 12 -14.116 24.301 23.170 1.00 0.00 C ATOM 182 CG GLN A 12 -14.825 25.655 23.246 1.00 0.00 C ATOM 183 CD GLN A 12 -16.058 25.537 24.144 1.00 0.00 C ATOM 184 OE1 GLN A 12 -17.115 26.035 23.813 1.00 0.00 O ATOM 185 NE2 GLN A 12 -15.967 24.893 25.276 1.00 0.00 N ATOM 0 H GLN A 12 -12.777 22.353 22.664 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.857 24.909 21.501 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.721 23.591 22.606 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.989 23.887 24.170 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -14.146 26.411 23.640 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.119 25.980 22.248 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -15.080 24.474 25.555 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -16.783 24.808 25.882 1.00 0.00 H new ATOM 194 N ALA A 13 -11.123 24.909 24.237 1.00 0.00 N ATOM 195 CA ALA A 13 -10.241 25.782 25.060 1.00 0.00 C ATOM 196 C ALA A 13 -9.048 26.250 24.222 1.00 0.00 C ATOM 197 O ALA A 13 -8.427 27.252 24.514 1.00 0.00 O ATOM 198 CB ALA A 13 -9.773 24.898 26.215 1.00 0.00 C ATOM 0 H ALA A 13 -11.077 23.914 24.457 1.00 0.00 H new ATOM 0 HA ALA A 13 -10.754 26.675 25.418 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.116 25.471 26.869 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.637 24.552 26.782 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.231 24.039 25.819 1.00 0.00 H new ATOM 204 N PHE A 14 -8.724 25.530 23.182 1.00 0.00 N ATOM 205 CA PHE A 14 -7.575 25.931 22.326 1.00 0.00 C ATOM 206 C PHE A 14 -8.049 26.851 21.199 1.00 0.00 C ATOM 207 O PHE A 14 -7.369 27.034 20.209 1.00 0.00 O ATOM 208 CB PHE A 14 -7.041 24.622 21.751 1.00 0.00 C ATOM 209 CG PHE A 14 -6.789 23.639 22.870 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.265 24.082 24.089 1.00 0.00 C ATOM 211 CD2 PHE A 14 -7.077 22.284 22.682 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.030 23.167 25.123 1.00 0.00 C ATOM 213 CE2 PHE A 14 -6.843 21.368 23.713 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.319 21.810 24.935 1.00 0.00 C ATOM 0 H PHE A 14 -9.207 24.681 22.889 1.00 0.00 H new ATOM 0 HA PHE A 14 -6.815 26.477 22.885 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.758 24.206 21.043 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.118 24.805 21.200 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.042 25.129 24.233 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.481 21.944 21.740 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.626 23.508 26.065 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.066 20.321 23.567 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.138 21.104 25.732 1.00 0.00 H new ATOM 224 N MET A 15 -9.213 27.426 21.333 1.00 0.00 N ATOM 225 CA MET A 15 -9.721 28.323 20.262 1.00 0.00 C ATOM 226 C MET A 15 -9.471 29.792 20.626 1.00 0.00 C ATOM 227 O MET A 15 -9.975 30.295 21.611 1.00 0.00 O ATOM 228 CB MET A 15 -11.220 28.026 20.184 1.00 0.00 C ATOM 229 CG MET A 15 -11.949 28.698 21.349 1.00 0.00 C ATOM 230 SD MET A 15 -13.640 28.059 21.450 1.00 0.00 S ATOM 231 CE MET A 15 -14.220 28.698 19.859 1.00 0.00 C ATOM 0 H MET A 15 -9.831 27.313 22.136 1.00 0.00 H new ATOM 0 HA MET A 15 -9.221 28.155 19.308 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.621 28.386 19.237 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.388 26.949 20.212 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.420 28.506 22.282 1.00 0.00 H new ATOM 0 HG3 MET A 15 -11.965 29.779 21.208 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.257 29.021 19.953 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.602 29.545 19.560 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.151 27.914 19.105 1.00 0.00 H new ATOM 241 N LYS A 16 -8.698 30.484 19.834 1.00 0.00 N ATOM 242 CA LYS A 16 -8.419 31.918 20.127 1.00 0.00 C ATOM 243 C LYS A 16 -9.359 32.809 19.311 1.00 0.00 C ATOM 244 O LYS A 16 -9.021 33.266 18.237 1.00 0.00 O ATOM 245 CB LYS A 16 -6.967 32.137 19.700 1.00 0.00 C ATOM 246 CG LYS A 16 -6.506 33.525 20.149 1.00 0.00 C ATOM 247 CD LYS A 16 -5.859 34.253 18.969 1.00 0.00 C ATOM 248 CE LYS A 16 -5.138 35.504 19.474 1.00 0.00 C ATOM 249 NZ LYS A 16 -4.237 35.903 18.356 1.00 0.00 N ATOM 0 H LYS A 16 -8.247 30.117 18.996 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.573 32.165 21.177 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.328 31.371 20.139 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.877 32.045 18.618 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.354 34.098 20.523 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.794 33.436 20.970 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.154 33.593 18.463 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.619 34.529 18.237 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.845 36.298 19.714 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.573 35.295 20.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.706 36.756 18.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.571 35.130 18.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.804 36.102 17.507 1.00 0.00 H new ATOM 263 N ASN A 17 -10.536 33.057 19.815 1.00 0.00 N ATOM 264 CA ASN A 17 -11.505 33.918 19.077 1.00 0.00 C ATOM 265 C ASN A 17 -11.817 33.323 17.700 1.00 0.00 C ATOM 266 O ASN A 17 -11.696 33.982 16.686 1.00 0.00 O ATOM 267 CB ASN A 17 -10.806 35.269 18.933 1.00 0.00 C ATOM 268 CG ASN A 17 -10.425 35.795 20.318 1.00 0.00 C ATOM 269 OD1 ASN A 17 -11.261 35.900 21.193 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.187 36.133 20.555 1.00 0.00 N ATOM 0 H ASN A 17 -10.871 32.699 20.710 1.00 0.00 H new ATOM 0 HA ASN A 17 -12.457 34.004 19.602 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -9.915 35.166 18.314 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.463 35.979 18.430 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.922 36.485 21.475 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.485 36.045 19.821 1.00 0.00 H new ATOM 277 N GLY A 18 -12.231 32.085 17.656 1.00 0.00 N ATOM 278 CA GLY A 18 -12.562 31.455 16.345 1.00 0.00 C ATOM 279 C GLY A 18 -11.323 30.773 15.761 1.00 0.00 C ATOM 280 O GLY A 18 -11.418 29.960 14.864 1.00 0.00 O ATOM 0 H GLY A 18 -12.354 31.483 18.470 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.361 30.725 16.475 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.931 32.211 15.652 1.00 0.00 H new ATOM 284 N LYS A 19 -10.161 31.094 16.259 1.00 0.00 N ATOM 285 CA LYS A 19 -8.923 30.457 15.722 1.00 0.00 C ATOM 286 C LYS A 19 -8.572 29.214 16.544 1.00 0.00 C ATOM 287 O LYS A 19 -8.514 29.257 17.753 1.00 0.00 O ATOM 288 CB LYS A 19 -7.833 31.519 15.867 1.00 0.00 C ATOM 289 CG LYS A 19 -6.707 31.231 14.872 1.00 0.00 C ATOM 290 CD LYS A 19 -5.893 30.030 15.356 1.00 0.00 C ATOM 291 CE LYS A 19 -4.648 29.870 14.481 1.00 0.00 C ATOM 292 NZ LYS A 19 -4.043 31.230 14.425 1.00 0.00 N ATOM 0 H LYS A 19 -10.014 31.767 17.011 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.041 30.134 14.688 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.249 32.510 15.685 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.443 31.519 16.885 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.123 31.028 13.885 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.063 32.104 14.773 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.603 30.170 16.397 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.499 29.125 15.313 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.954 29.146 14.909 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.908 29.512 13.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.021 31.148 14.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.485 31.775 13.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.200 31.717 15.330 1.00 0.00 H new ATOM 306 N LEU A 20 -8.338 28.107 15.897 1.00 0.00 N ATOM 307 CA LEU A 20 -7.995 26.868 16.651 1.00 0.00 C ATOM 308 C LEU A 20 -6.520 26.510 16.446 1.00 0.00 C ATOM 309 O LEU A 20 -6.114 26.099 15.377 1.00 0.00 O ATOM 310 CB LEU A 20 -8.897 25.783 16.063 1.00 0.00 C ATOM 311 CG LEU A 20 -9.112 24.682 17.103 1.00 0.00 C ATOM 312 CD1 LEU A 20 -9.885 23.524 16.468 1.00 0.00 C ATOM 313 CD2 LEU A 20 -7.756 24.178 17.602 1.00 0.00 C ATOM 0 H LEU A 20 -8.369 28.006 14.883 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.145 26.986 17.724 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.855 26.212 15.768 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.444 25.366 15.164 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.681 25.082 17.942 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.038 22.739 17.209 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.851 23.883 16.114 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.317 23.124 15.628 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.910 23.394 18.343 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.185 23.778 16.764 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.206 25.003 18.055 1.00 0.00 H new ATOM 325 N PHE A 21 -5.718 26.650 17.466 1.00 0.00 N ATOM 326 CA PHE A 21 -4.272 26.303 17.325 1.00 0.00 C ATOM 327 C PHE A 21 -4.024 24.885 17.847 1.00 0.00 C ATOM 328 O PHE A 21 -3.309 24.678 18.805 1.00 0.00 O ATOM 329 CB PHE A 21 -3.496 27.338 18.153 1.00 0.00 C ATOM 330 CG PHE A 21 -4.180 27.581 19.480 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.911 26.748 20.573 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.078 28.647 19.617 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.541 26.980 21.802 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.708 28.877 20.846 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.439 28.044 21.938 1.00 0.00 C ATOM 0 H PHE A 21 -5.998 26.988 18.387 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.950 26.324 16.284 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.478 26.987 18.322 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.423 28.274 17.599 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.218 25.927 20.468 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.284 29.291 18.775 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.334 26.337 22.645 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.402 29.698 20.951 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.925 28.223 22.886 1.00 0.00 H new ATOM 345 N CYS A 22 -4.616 23.908 17.214 1.00 0.00 N ATOM 346 CA CYS A 22 -4.427 22.497 17.660 1.00 0.00 C ATOM 347 C CYS A 22 -2.936 22.145 17.805 1.00 0.00 C ATOM 348 O CYS A 22 -2.550 21.542 18.785 1.00 0.00 O ATOM 349 CB CYS A 22 -5.077 21.642 16.570 1.00 0.00 C ATOM 350 SG CYS A 22 -5.864 20.200 17.327 1.00 0.00 S ATOM 0 H CYS A 22 -5.225 24.027 16.404 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.873 22.328 18.640 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.816 22.229 16.024 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.326 21.323 15.847 1.00 0.00 H new ATOM 355 N PRO A 23 -2.139 22.513 16.827 1.00 0.00 N ATOM 356 CA PRO A 23 -0.690 22.200 16.882 1.00 0.00 C ATOM 357 C PRO A 23 -0.005 22.944 18.036 1.00 0.00 C ATOM 358 O PRO A 23 0.651 23.945 17.835 1.00 0.00 O ATOM 359 CB PRO A 23 -0.183 22.705 15.529 1.00 0.00 C ATOM 360 CG PRO A 23 -1.372 23.293 14.744 1.00 0.00 C ATOM 361 CD PRO A 23 -2.622 23.245 15.631 1.00 0.00 C ATOM 0 HA PRO A 23 -0.485 21.144 17.056 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.587 23.463 15.673 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.274 21.889 14.968 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.158 24.320 14.448 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.537 22.726 13.828 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.979 24.243 15.883 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.446 22.725 15.143 1.00 0.00 H new ATOM 369 N GLN A 24 -0.140 22.455 19.241 1.00 0.00 N ATOM 370 CA GLN A 24 0.517 23.127 20.395 1.00 0.00 C ATOM 371 C GLN A 24 1.454 22.134 21.100 1.00 0.00 C ATOM 372 O GLN A 24 2.447 21.711 20.540 1.00 0.00 O ATOM 373 CB GLN A 24 -0.630 23.565 21.311 1.00 0.00 C ATOM 374 CG GLN A 24 -1.589 22.394 21.544 1.00 0.00 C ATOM 375 CD GLN A 24 -2.407 22.650 22.812 1.00 0.00 C ATOM 376 OE1 GLN A 24 -3.491 23.196 22.749 1.00 0.00 O ATOM 377 NE2 GLN A 24 -1.930 22.278 23.968 1.00 0.00 N ATOM 0 H GLN A 24 -0.677 21.620 19.473 1.00 0.00 H new ATOM 0 HA GLN A 24 1.127 23.980 20.099 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.232 23.916 22.263 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.166 24.401 20.862 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.253 22.278 20.687 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.028 21.464 21.641 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.020 21.820 24.021 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.467 22.445 24.819 1.00 0.00 H new ATOM 386 N ASP A 25 1.151 21.747 22.309 1.00 0.00 N ATOM 387 CA ASP A 25 2.028 20.774 23.020 1.00 0.00 C ATOM 388 C ASP A 25 1.513 19.351 22.791 1.00 0.00 C ATOM 389 O ASP A 25 1.012 18.710 23.692 1.00 0.00 O ATOM 390 CB ASP A 25 1.922 21.153 24.496 1.00 0.00 C ATOM 391 CG ASP A 25 2.668 20.120 25.342 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.882 20.216 25.424 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.014 19.250 25.893 1.00 0.00 O ATOM 0 H ASP A 25 0.335 22.062 22.834 1.00 0.00 H new ATOM 0 HA ASP A 25 3.059 20.804 22.668 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.343 22.145 24.659 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.875 21.198 24.797 1.00 0.00 H new ATOM 398 N LYS A 26 1.628 18.855 21.589 1.00 0.00 N ATOM 399 CA LYS A 26 1.137 17.476 21.298 1.00 0.00 C ATOM 400 C LYS A 26 1.993 16.429 22.019 1.00 0.00 C ATOM 401 O LYS A 26 1.714 15.248 21.965 1.00 0.00 O ATOM 402 CB LYS A 26 1.266 17.325 19.782 1.00 0.00 C ATOM 403 CG LYS A 26 0.095 18.036 19.100 1.00 0.00 C ATOM 404 CD LYS A 26 0.370 18.147 17.599 1.00 0.00 C ATOM 405 CE LYS A 26 -0.718 17.399 16.824 1.00 0.00 C ATOM 406 NZ LYS A 26 -0.379 17.614 15.389 1.00 0.00 N ATOM 0 H LYS A 26 2.041 19.345 20.795 1.00 0.00 H new ATOM 0 HA LYS A 26 0.113 17.326 21.641 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.211 17.749 19.442 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.274 16.270 19.510 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.829 17.484 19.271 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.042 19.028 19.530 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.390 19.195 17.299 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.350 17.730 17.366 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.724 16.338 17.074 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.709 17.787 17.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.079 17.131 14.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.388 18.633 15.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.567 17.228 15.194 1.00 0.00 H new ATOM 420 N LYS A 27 3.029 16.848 22.693 1.00 0.00 N ATOM 421 CA LYS A 27 3.893 15.871 23.415 1.00 0.00 C ATOM 422 C LYS A 27 3.029 14.828 24.132 1.00 0.00 C ATOM 423 O LYS A 27 3.453 13.714 24.369 1.00 0.00 O ATOM 424 CB LYS A 27 4.672 16.711 24.425 1.00 0.00 C ATOM 425 CG LYS A 27 5.764 17.499 23.699 1.00 0.00 C ATOM 426 CD LYS A 27 6.491 18.402 24.697 1.00 0.00 C ATOM 427 CE LYS A 27 7.511 19.268 23.955 1.00 0.00 C ATOM 428 NZ LYS A 27 6.695 20.122 23.045 1.00 0.00 N ATOM 0 H LYS A 27 3.314 17.824 22.775 1.00 0.00 H new ATOM 0 HA LYS A 27 4.553 15.324 22.742 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.998 17.394 24.942 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.117 16.067 25.184 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.471 16.814 23.230 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.325 18.099 22.902 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.774 19.034 25.220 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.993 17.797 25.452 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.095 19.874 24.648 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.217 18.655 23.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.162 21.043 22.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.602 19.654 22.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.751 20.265 23.457 1.00 0.00 H new ATOM 442 N PHE A 28 1.819 15.180 24.476 1.00 0.00 N ATOM 443 CA PHE A 28 0.928 14.209 25.174 1.00 0.00 C ATOM 444 C PHE A 28 0.971 12.848 24.472 1.00 0.00 C ATOM 445 O PHE A 28 0.688 11.824 25.062 1.00 0.00 O ATOM 446 CB PHE A 28 -0.472 14.815 25.075 1.00 0.00 C ATOM 447 CG PHE A 28 -0.457 16.227 25.613 1.00 0.00 C ATOM 448 CD1 PHE A 28 0.057 16.485 26.890 1.00 0.00 C ATOM 449 CD2 PHE A 28 -0.962 17.277 24.837 1.00 0.00 C ATOM 450 CE1 PHE A 28 0.067 17.794 27.389 1.00 0.00 C ATOM 451 CE2 PHE A 28 -0.954 18.585 25.336 1.00 0.00 C ATOM 452 CZ PHE A 28 -0.439 18.844 26.612 1.00 0.00 C ATOM 0 H PHE A 28 1.409 16.098 24.304 1.00 0.00 H new ATOM 0 HA PHE A 28 1.231 14.043 26.208 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.806 14.815 24.037 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.181 14.209 25.638 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.445 15.675 27.490 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.358 17.078 23.852 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.465 17.994 28.373 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.345 19.394 24.737 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.432 19.853 26.997 1.00 0.00 H new ATOM 462 N PHE A 29 1.317 12.830 23.213 1.00 0.00 N ATOM 463 CA PHE A 29 1.374 11.538 22.468 1.00 0.00 C ATOM 464 C PHE A 29 2.022 10.444 23.325 1.00 0.00 C ATOM 465 O PHE A 29 1.783 9.269 23.130 1.00 0.00 O ATOM 466 CB PHE A 29 2.234 11.831 21.238 1.00 0.00 C ATOM 467 CG PHE A 29 2.284 10.608 20.354 1.00 0.00 C ATOM 468 CD1 PHE A 29 3.064 9.506 20.726 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.551 10.576 19.161 1.00 0.00 C ATOM 470 CE1 PHE A 29 3.110 8.373 19.906 1.00 0.00 C ATOM 471 CE2 PHE A 29 1.598 9.442 18.341 1.00 0.00 C ATOM 472 CZ PHE A 29 2.378 8.341 18.713 1.00 0.00 C ATOM 0 H PHE A 29 1.563 13.656 22.667 1.00 0.00 H new ATOM 0 HA PHE A 29 0.380 11.177 22.202 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.821 12.675 20.686 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.241 12.112 21.544 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.630 9.531 21.646 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.950 11.426 18.874 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.711 7.523 20.194 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.032 9.417 17.421 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.415 7.467 18.080 1.00 0.00 H new ATOM 482 N GLN A 30 2.842 10.819 24.268 1.00 0.00 N ATOM 483 CA GLN A 30 3.506 9.798 25.129 1.00 0.00 C ATOM 484 C GLN A 30 2.500 9.171 26.102 1.00 0.00 C ATOM 485 O GLN A 30 2.843 8.314 26.892 1.00 0.00 O ATOM 486 CB GLN A 30 4.583 10.568 25.895 1.00 0.00 C ATOM 487 CG GLN A 30 3.922 11.446 26.960 1.00 0.00 C ATOM 488 CD GLN A 30 5.000 12.068 27.849 1.00 0.00 C ATOM 489 OE1 GLN A 30 5.731 11.367 28.520 1.00 0.00 O ATOM 490 NE2 GLN A 30 5.130 13.366 27.882 1.00 0.00 N ATOM 0 H GLN A 30 3.081 11.788 24.480 1.00 0.00 H new ATOM 0 HA GLN A 30 3.923 8.979 24.543 1.00 0.00 H new ATOM 0 HB2 GLN A 30 5.279 9.872 26.363 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.162 11.185 25.208 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.331 12.229 26.485 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.237 10.851 27.563 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.516 13.954 27.319 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.845 13.792 28.471 1.00 0.00 H new ATOM 499 N SER A 31 1.263 9.586 26.052 1.00 0.00 N ATOM 500 CA SER A 31 0.248 9.004 26.980 1.00 0.00 C ATOM 501 C SER A 31 -1.058 8.723 26.231 1.00 0.00 C ATOM 502 O SER A 31 -1.322 9.291 25.189 1.00 0.00 O ATOM 503 CB SER A 31 0.032 10.073 28.051 1.00 0.00 C ATOM 504 OG SER A 31 -1.098 9.731 28.840 1.00 0.00 O ATOM 0 H SER A 31 0.912 10.299 25.413 1.00 0.00 H new ATOM 0 HA SER A 31 0.577 8.057 27.408 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.917 10.156 28.681 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.118 11.046 27.584 1.00 0.00 H new ATOM 0 HG SER A 31 -1.236 10.415 29.528 1.00 0.00 H new ATOM 510 N LEU A 32 -1.878 7.853 26.754 1.00 0.00 N ATOM 511 CA LEU A 32 -3.166 7.541 26.070 1.00 0.00 C ATOM 512 C LEU A 32 -3.979 8.817 25.871 1.00 0.00 C ATOM 513 O LEU A 32 -4.414 9.127 24.779 1.00 0.00 O ATOM 514 CB LEU A 32 -3.897 6.584 27.008 1.00 0.00 C ATOM 515 CG LEU A 32 -4.724 5.596 26.184 1.00 0.00 C ATOM 516 CD1 LEU A 32 -5.130 4.412 27.064 1.00 0.00 C ATOM 517 CD2 LEU A 32 -5.979 6.296 25.658 1.00 0.00 C ATOM 0 H LEU A 32 -1.713 7.346 27.623 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.011 7.103 25.084 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.180 6.046 27.628 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.545 7.143 27.683 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.130 5.236 25.344 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.719 3.708 26.477 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.236 3.913 27.438 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.724 4.770 27.905 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.569 5.592 25.071 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.574 6.656 26.498 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.689 7.139 25.031 1.00 0.00 H new ATOM 529 N ASP A 33 -4.181 9.566 26.917 1.00 0.00 N ATOM 530 CA ASP A 33 -4.958 10.828 26.785 1.00 0.00 C ATOM 531 C ASP A 33 -4.344 11.679 25.678 1.00 0.00 C ATOM 532 O ASP A 33 -5.034 12.346 24.933 1.00 0.00 O ATOM 533 CB ASP A 33 -4.832 11.524 28.140 1.00 0.00 C ATOM 534 CG ASP A 33 -5.924 12.587 28.273 1.00 0.00 C ATOM 535 OD1 ASP A 33 -6.467 12.980 27.253 1.00 0.00 O ATOM 536 OD2 ASP A 33 -6.199 12.991 29.391 1.00 0.00 O ATOM 0 H ASP A 33 -3.842 9.359 27.857 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.003 10.657 26.526 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.920 10.794 28.945 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -3.848 11.984 28.234 1.00 0.00 H new ATOM 541 N GLY A 34 -3.048 11.641 25.554 1.00 0.00 N ATOM 542 CA GLY A 34 -2.384 12.429 24.483 1.00 0.00 C ATOM 543 C GLY A 34 -2.706 11.780 23.142 1.00 0.00 C ATOM 544 O GLY A 34 -3.177 12.420 22.223 1.00 0.00 O ATOM 0 H GLY A 34 -2.421 11.098 26.148 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.734 13.461 24.499 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.306 12.455 24.643 1.00 0.00 H new ATOM 548 N ILE A 35 -2.473 10.506 23.026 1.00 0.00 N ATOM 549 CA ILE A 35 -2.786 9.814 21.748 1.00 0.00 C ATOM 550 C ILE A 35 -4.242 10.090 21.377 1.00 0.00 C ATOM 551 O ILE A 35 -4.597 10.163 20.218 1.00 0.00 O ATOM 552 CB ILE A 35 -2.558 8.326 22.031 1.00 0.00 C ATOM 553 CG1 ILE A 35 -1.068 8.008 21.883 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.356 7.477 21.037 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.599 8.418 20.486 1.00 0.00 C ATOM 0 H ILE A 35 -2.080 9.914 23.758 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.169 10.152 20.915 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.889 8.098 23.044 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.494 8.539 22.642 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.894 6.943 22.039 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.189 6.420 21.245 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.418 7.703 21.136 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.030 7.703 20.022 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.462 8.193 20.378 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.166 7.867 19.736 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.759 9.487 20.348 1.00 0.00 H new ATOM 567 N MET A 36 -5.088 10.255 22.359 1.00 0.00 N ATOM 568 CA MET A 36 -6.519 10.539 22.063 1.00 0.00 C ATOM 569 C MET A 36 -6.678 11.982 21.583 1.00 0.00 C ATOM 570 O MET A 36 -7.017 12.234 20.445 1.00 0.00 O ATOM 571 CB MET A 36 -7.253 10.338 23.386 1.00 0.00 C ATOM 572 CG MET A 36 -7.611 8.860 23.553 1.00 0.00 C ATOM 573 SD MET A 36 -8.970 8.438 22.435 1.00 0.00 S ATOM 574 CE MET A 36 -8.657 6.657 22.360 1.00 0.00 C ATOM 0 H MET A 36 -4.849 10.205 23.349 1.00 0.00 H new ATOM 0 HA MET A 36 -6.911 9.891 21.279 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.626 10.667 24.215 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.157 10.947 23.408 1.00 0.00 H new ATOM 0 HG2 MET A 36 -6.742 8.238 23.338 1.00 0.00 H new ATOM 0 HG3 MET A 36 -7.899 8.659 24.585 1.00 0.00 H new ATOM 0 HE1 MET A 36 -9.394 6.185 21.710 1.00 0.00 H new ATOM 0 HE2 MET A 36 -7.657 6.480 21.963 1.00 0.00 H new ATOM 0 HE3 MET A 36 -8.731 6.232 23.361 1.00 0.00 H new ATOM 584 N PHE A 37 -6.431 12.938 22.440 1.00 0.00 N ATOM 585 CA PHE A 37 -6.568 14.358 22.015 1.00 0.00 C ATOM 586 C PHE A 37 -5.892 14.538 20.648 1.00 0.00 C ATOM 587 O PHE A 37 -6.474 15.072 19.725 1.00 0.00 O ATOM 588 CB PHE A 37 -5.896 15.179 23.139 1.00 0.00 C ATOM 589 CG PHE A 37 -4.750 16.013 22.605 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.480 15.446 22.465 1.00 0.00 C ATOM 591 CD2 PHE A 37 -4.964 17.346 22.242 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.425 16.209 21.963 1.00 0.00 C ATOM 593 CE2 PHE A 37 -3.909 18.111 21.737 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.638 17.541 21.596 1.00 0.00 C ATOM 0 H PHE A 37 -6.143 12.797 23.408 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.600 14.684 21.884 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.634 15.830 23.607 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.528 14.506 23.913 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.315 14.416 22.746 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.945 17.785 22.352 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.444 15.770 21.858 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.074 19.141 21.456 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.822 18.130 21.204 1.00 0.00 H new ATOM 604 N ILE A 38 -4.677 14.079 20.504 1.00 0.00 N ATOM 605 CA ILE A 38 -3.988 14.211 19.190 1.00 0.00 C ATOM 606 C ILE A 38 -4.886 13.656 18.083 1.00 0.00 C ATOM 607 O ILE A 38 -4.946 14.187 16.992 1.00 0.00 O ATOM 608 CB ILE A 38 -2.711 13.376 19.315 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.743 14.062 20.281 1.00 0.00 C ATOM 610 CG2 ILE A 38 -2.050 13.243 17.941 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.364 13.407 20.178 1.00 0.00 C ATOM 0 H ILE A 38 -4.135 13.621 21.237 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.764 15.248 18.940 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.963 12.386 19.695 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.671 15.124 20.046 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.117 13.986 21.302 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.141 12.648 18.031 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.738 12.753 17.252 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.800 14.233 17.560 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.324 13.897 20.867 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.443 12.351 20.434 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.011 13.506 19.159 1.00 0.00 H new ATOM 623 N ASN A 39 -5.592 12.594 18.361 1.00 0.00 N ATOM 624 CA ASN A 39 -6.495 12.010 17.328 1.00 0.00 C ATOM 625 C ASN A 39 -7.683 12.944 17.095 1.00 0.00 C ATOM 626 O ASN A 39 -8.143 13.120 15.985 1.00 0.00 O ATOM 627 CB ASN A 39 -6.964 10.676 17.908 1.00 0.00 C ATOM 628 CG ASN A 39 -5.802 9.681 17.903 1.00 0.00 C ATOM 629 OD1 ASN A 39 -4.867 9.824 17.140 1.00 0.00 O ATOM 630 ND2 ASN A 39 -5.821 8.670 18.728 1.00 0.00 N ATOM 0 H ASN A 39 -5.583 12.106 19.257 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.996 11.875 16.368 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.331 10.818 18.925 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.795 10.284 17.321 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.051 8.001 18.732 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.605 8.549 19.369 1.00 0.00 H new ATOM 637 N LYS A 40 -8.172 13.551 18.139 1.00 0.00 N ATOM 638 CA LYS A 40 -9.321 14.489 17.989 1.00 0.00 C ATOM 639 C LYS A 40 -8.802 15.865 17.574 1.00 0.00 C ATOM 640 O LYS A 40 -9.535 16.699 17.084 1.00 0.00 O ATOM 641 CB LYS A 40 -9.966 14.553 19.374 1.00 0.00 C ATOM 642 CG LYS A 40 -10.709 13.246 19.655 1.00 0.00 C ATOM 643 CD LYS A 40 -11.270 13.277 21.078 1.00 0.00 C ATOM 644 CE LYS A 40 -11.222 11.871 21.677 1.00 0.00 C ATOM 645 NZ LYS A 40 -12.052 11.953 22.912 1.00 0.00 N ATOM 0 H LYS A 40 -7.826 13.439 19.092 1.00 0.00 H new ATOM 0 HA LYS A 40 -10.033 14.165 17.230 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.203 14.720 20.134 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.657 15.394 19.426 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.518 13.113 18.936 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.034 12.398 19.537 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.691 13.966 21.693 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -12.296 13.644 21.068 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.620 11.131 20.982 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.199 11.574 21.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.069 11.025 23.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.645 12.660 23.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -13.022 12.231 22.660 1.00 0.00 H new ATOM 659 N CYS A 41 -7.535 16.102 17.769 1.00 0.00 N ATOM 660 CA CYS A 41 -6.948 17.416 17.389 1.00 0.00 C ATOM 661 C CYS A 41 -7.336 17.771 15.953 1.00 0.00 C ATOM 662 O CYS A 41 -8.085 18.696 15.709 1.00 0.00 O ATOM 663 CB CYS A 41 -5.438 17.206 17.496 1.00 0.00 C ATOM 664 SG CYS A 41 -4.571 18.696 16.949 1.00 0.00 S ATOM 0 H CYS A 41 -6.878 15.438 18.178 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.299 18.230 18.023 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.166 16.974 18.526 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.136 16.354 16.887 1.00 0.00 H new ATOM 669 N ALA A 42 -6.827 17.040 15.003 1.00 0.00 N ATOM 670 CA ALA A 42 -7.157 17.326 13.577 1.00 0.00 C ATOM 671 C ALA A 42 -8.649 17.092 13.317 1.00 0.00 C ATOM 672 O ALA A 42 -9.261 17.759 12.507 1.00 0.00 O ATOM 673 CB ALA A 42 -6.311 16.343 12.769 1.00 0.00 C ATOM 0 H ALA A 42 -6.194 16.254 15.151 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.949 18.361 13.307 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.498 16.491 11.705 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.255 16.514 12.979 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.576 15.322 13.046 1.00 0.00 H new ATOM 679 N THR A 43 -9.238 16.148 14.000 1.00 0.00 N ATOM 680 CA THR A 43 -10.688 15.870 13.793 1.00 0.00 C ATOM 681 C THR A 43 -11.527 17.028 14.335 1.00 0.00 C ATOM 682 O THR A 43 -12.531 17.401 13.763 1.00 0.00 O ATOM 683 CB THR A 43 -10.964 14.590 14.585 1.00 0.00 C ATOM 684 OG1 THR A 43 -10.169 13.534 14.066 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.444 14.225 14.465 1.00 0.00 C ATOM 0 H THR A 43 -8.778 15.557 14.692 1.00 0.00 H new ATOM 0 HA THR A 43 -10.942 15.758 12.739 1.00 0.00 H new ATOM 0 HB THR A 43 -10.715 14.749 15.634 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.447 13.328 14.696 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.641 13.313 15.029 1.00 0.00 H new ATOM 0 HG22 THR A 43 -13.052 15.037 14.864 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.695 14.064 13.417 1.00 0.00 H new ATOM 693 N CYS A 44 -11.121 17.602 15.434 1.00 0.00 N ATOM 694 CA CYS A 44 -11.892 18.739 16.011 1.00 0.00 C ATOM 695 C CYS A 44 -11.613 20.011 15.210 1.00 0.00 C ATOM 696 O CYS A 44 -12.447 20.888 15.105 1.00 0.00 O ATOM 697 CB CYS A 44 -11.379 18.881 17.444 1.00 0.00 C ATOM 698 SG CYS A 44 -11.834 17.409 18.395 1.00 0.00 S ATOM 0 H CYS A 44 -10.288 17.333 15.958 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.969 18.571 15.984 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -10.296 19.007 17.443 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -11.803 19.772 17.907 1.00 0.00 H new ATOM 0 HG CYS A 44 -11.249 16.366 17.886 1.00 0.00 H new ATOM 703 N LYS A 45 -10.443 20.115 14.640 1.00 0.00 N ATOM 704 CA LYS A 45 -10.108 21.327 13.840 1.00 0.00 C ATOM 705 C LYS A 45 -11.047 21.434 12.637 1.00 0.00 C ATOM 706 O LYS A 45 -11.556 22.493 12.327 1.00 0.00 O ATOM 707 CB LYS A 45 -8.666 21.111 13.378 1.00 0.00 C ATOM 708 CG LYS A 45 -8.277 22.200 12.376 1.00 0.00 C ATOM 709 CD LYS A 45 -7.341 21.610 11.319 1.00 0.00 C ATOM 710 CE LYS A 45 -6.859 22.723 10.386 1.00 0.00 C ATOM 711 NZ LYS A 45 -5.895 22.057 9.465 1.00 0.00 N ATOM 0 H LYS A 45 -9.705 19.413 14.694 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.216 22.247 14.414 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -7.992 21.134 14.235 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.564 20.128 12.919 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.169 22.607 11.900 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.786 23.025 12.892 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.489 21.130 11.800 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.860 20.841 10.747 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.690 23.166 9.836 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.381 23.528 10.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.519 22.755 8.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.112 21.651 10.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.380 21.300 8.943 1.00 0.00 H new ATOM 725 N MET A 46 -11.282 20.345 11.958 1.00 0.00 N ATOM 726 CA MET A 46 -12.189 20.390 10.776 1.00 0.00 C ATOM 727 C MET A 46 -13.605 20.767 11.220 1.00 0.00 C ATOM 728 O MET A 46 -14.383 21.302 10.456 1.00 0.00 O ATOM 729 CB MET A 46 -12.165 18.975 10.196 1.00 0.00 C ATOM 730 CG MET A 46 -12.618 17.974 11.261 1.00 0.00 C ATOM 731 SD MET A 46 -13.773 16.792 10.522 1.00 0.00 S ATOM 732 CE MET A 46 -12.699 16.229 9.180 1.00 0.00 C ATOM 0 H MET A 46 -10.887 19.429 12.169 1.00 0.00 H new ATOM 0 HA MET A 46 -11.875 21.131 10.041 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.820 18.917 9.326 1.00 0.00 H new ATOM 0 HB3 MET A 46 -11.160 18.728 9.855 1.00 0.00 H new ATOM 0 HG2 MET A 46 -11.756 17.449 11.672 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.096 18.498 12.088 1.00 0.00 H new ATOM 0 HE1 MET A 46 -12.950 15.201 8.920 1.00 0.00 H new ATOM 0 HE2 MET A 46 -12.840 16.868 8.308 1.00 0.00 H new ATOM 0 HE3 MET A 46 -11.659 16.278 9.501 1.00 0.00 H new ATOM 742 N ILE A 47 -13.939 20.498 12.451 1.00 0.00 N ATOM 743 CA ILE A 47 -15.301 20.846 12.946 1.00 0.00 C ATOM 744 C ILE A 47 -15.551 22.345 12.763 1.00 0.00 C ATOM 745 O ILE A 47 -16.613 22.763 12.347 1.00 0.00 O ATOM 746 CB ILE A 47 -15.294 20.484 14.432 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.886 19.018 14.603 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.692 20.693 15.015 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.669 18.148 13.617 1.00 0.00 C ATOM 0 H ILE A 47 -13.329 20.052 13.136 1.00 0.00 H new ATOM 0 HA ILE A 47 -16.086 20.317 12.406 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.581 21.122 14.955 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.815 18.906 14.432 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.081 18.693 15.625 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.687 20.435 16.074 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -16.983 21.737 14.897 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.404 20.056 14.490 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.377 17.105 13.741 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.737 18.251 13.809 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.452 18.467 12.598 1.00 0.00 H new ATOM 761 N LEU A 48 -14.574 23.156 13.064 1.00 0.00 N ATOM 762 CA LEU A 48 -14.748 24.626 12.902 1.00 0.00 C ATOM 763 C LEU A 48 -14.805 24.984 11.416 1.00 0.00 C ATOM 764 O LEU A 48 -15.573 25.827 10.999 1.00 0.00 O ATOM 765 CB LEU A 48 -13.511 25.245 13.555 1.00 0.00 C ATOM 766 CG LEU A 48 -13.659 25.199 15.076 1.00 0.00 C ATOM 767 CD1 LEU A 48 -14.929 25.946 15.489 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.750 23.743 15.536 1.00 0.00 C ATOM 0 H LEU A 48 -13.662 22.863 13.415 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.671 24.988 13.355 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.616 24.703 13.250 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.388 26.276 13.222 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.793 25.673 15.539 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -15.034 25.913 16.573 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -14.863 26.984 15.162 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -15.796 25.474 15.026 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.855 23.710 16.620 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -14.615 23.268 15.073 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.844 23.212 15.243 1.00 0.00 H new