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= -0.185 K(o=-0.19,f=-2.6!) USER MOD Single : A 15 MET CE :methyl -167:sc=-0.00372 (180deg=-0.305) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0.542 K(o=0.54,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= -0.0251 X(o=-0.025,f=-0.19) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -2.91! C(o=-2.9!,f=-3.2!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 94:sc= 1.22 USER MOD Single : A 44 CYS SG : rot 154:sc= -1.75! USER MOD Single : A 45 LYS NZ :NH3+ 146:sc= -0.293 (180deg=-1.99!) USER MOD Single : A 46 MET CE :methyl 160:sc= -0.0128 (180deg=-0.312) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -10.748 20.715 22.892 1.00 0.00 N ATOM 158 CA PHE A 11 -9.989 21.630 21.993 1.00 0.00 C ATOM 159 C PHE A 11 -10.675 22.995 21.935 1.00 0.00 C ATOM 160 O PHE A 11 -10.045 24.004 21.693 1.00 0.00 O ATOM 161 CB PHE A 11 -10.029 20.967 20.620 1.00 0.00 C ATOM 162 CG PHE A 11 -9.067 19.801 20.580 1.00 0.00 C ATOM 163 CD1 PHE A 11 -7.700 20.030 20.378 1.00 0.00 C ATOM 164 CD2 PHE A 11 -9.540 18.493 20.737 1.00 0.00 C ATOM 165 CE1 PHE A 11 -6.809 18.952 20.331 1.00 0.00 C ATOM 166 CE2 PHE A 11 -8.648 17.415 20.692 1.00 0.00 C ATOM 167 CZ PHE A 11 -7.283 17.646 20.488 1.00 0.00 C ATOM 0 HA PHE A 11 -8.969 21.791 22.340 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -11.040 20.622 20.403 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.767 21.692 19.849 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.334 21.039 20.258 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.594 18.315 20.893 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.755 19.129 20.173 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.013 16.406 20.815 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.595 16.814 20.452 1.00 0.00 H new ATOM 177 N GLN A 12 -11.962 23.038 22.151 1.00 0.00 N ATOM 178 CA GLN A 12 -12.674 24.345 22.105 1.00 0.00 C ATOM 179 C GLN A 12 -11.884 25.384 22.899 1.00 0.00 C ATOM 180 O GLN A 12 -11.702 26.503 22.467 1.00 0.00 O ATOM 181 CB GLN A 12 -14.031 24.088 22.760 1.00 0.00 C ATOM 182 CG GLN A 12 -14.829 25.394 22.802 1.00 0.00 C ATOM 183 CD GLN A 12 -15.780 25.372 24.001 1.00 0.00 C ATOM 184 OE1 GLN A 12 -15.790 24.429 24.767 1.00 0.00 O ATOM 185 NE2 GLN A 12 -16.586 26.380 24.197 1.00 0.00 N ATOM 0 H GLN A 12 -12.548 22.229 22.356 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.786 24.724 21.089 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.580 23.331 22.200 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.893 23.700 23.769 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -14.151 26.244 22.877 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.394 25.517 21.878 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.578 27.172 23.554 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.224 26.376 24.993 1.00 0.00 H new ATOM 194 N ALA A 13 -11.402 25.017 24.052 1.00 0.00 N ATOM 195 CA ALA A 13 -10.615 25.981 24.868 1.00 0.00 C ATOM 196 C ALA A 13 -9.353 26.394 24.107 1.00 0.00 C ATOM 197 O ALA A 13 -8.737 27.398 24.406 1.00 0.00 O ATOM 198 CB ALA A 13 -10.250 25.222 26.144 1.00 0.00 C ATOM 0 H ALA A 13 -11.519 24.092 24.465 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.172 26.892 25.088 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.667 25.870 26.798 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.161 24.913 26.657 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.662 24.341 25.888 1.00 0.00 H new ATOM 204 N PHE A 14 -8.962 25.629 23.122 1.00 0.00 N ATOM 205 CA PHE A 14 -7.743 25.984 22.346 1.00 0.00 C ATOM 206 C PHE A 14 -8.108 26.888 21.167 1.00 0.00 C ATOM 207 O PHE A 14 -7.341 27.051 20.239 1.00 0.00 O ATOM 208 CB PHE A 14 -7.195 24.648 21.844 1.00 0.00 C ATOM 209 CG PHE A 14 -6.924 23.726 23.011 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.830 24.236 24.313 1.00 0.00 C ATOM 211 CD2 PHE A 14 -6.770 22.354 22.788 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.583 23.374 25.387 1.00 0.00 C ATOM 213 CE2 PHE A 14 -6.521 21.491 23.859 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.428 22.000 25.160 1.00 0.00 C ATOM 0 H PHE A 14 -9.435 24.776 22.824 1.00 0.00 H new ATOM 0 HA PHE A 14 -7.014 26.527 22.948 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.910 24.185 21.164 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.277 24.812 21.279 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.948 25.295 24.487 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.844 21.960 21.785 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.512 23.767 26.390 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.400 20.432 23.683 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.237 21.334 25.988 1.00 0.00 H new ATOM 224 N MET A 15 -9.275 27.472 21.189 1.00 0.00 N ATOM 225 CA MET A 15 -9.683 28.359 20.068 1.00 0.00 C ATOM 226 C MET A 15 -9.551 29.832 20.476 1.00 0.00 C ATOM 227 O MET A 15 -10.219 30.304 21.374 1.00 0.00 O ATOM 228 CB MET A 15 -11.144 27.991 19.803 1.00 0.00 C ATOM 229 CG MET A 15 -12.038 28.587 20.892 1.00 0.00 C ATOM 230 SD MET A 15 -13.618 27.705 20.928 1.00 0.00 S ATOM 231 CE MET A 15 -14.256 28.315 19.349 1.00 0.00 C ATOM 0 H MET A 15 -9.962 27.372 21.936 1.00 0.00 H new ATOM 0 HA MET A 15 -9.061 28.230 19.182 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.450 28.363 18.825 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.257 26.907 19.781 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.546 28.513 21.862 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.206 29.647 20.700 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.318 28.082 19.271 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.116 29.395 19.293 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.719 27.836 18.530 1.00 0.00 H new ATOM 241 N LYS A 16 -8.690 30.564 19.821 1.00 0.00 N ATOM 242 CA LYS A 16 -8.517 32.004 20.171 1.00 0.00 C ATOM 243 C LYS A 16 -9.417 32.870 19.287 1.00 0.00 C ATOM 244 O LYS A 16 -9.011 33.342 18.244 1.00 0.00 O ATOM 245 CB LYS A 16 -7.044 32.309 19.897 1.00 0.00 C ATOM 246 CG LYS A 16 -6.756 33.774 20.233 1.00 0.00 C ATOM 247 CD LYS A 16 -5.974 34.418 19.087 1.00 0.00 C ATOM 248 CE LYS A 16 -5.318 35.710 19.578 1.00 0.00 C ATOM 249 NZ LYS A 16 -4.336 36.067 18.518 1.00 0.00 N ATOM 0 H LYS A 16 -8.100 30.228 19.060 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.788 32.213 21.206 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.409 31.656 20.495 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.809 32.112 18.851 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.690 34.311 20.396 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.185 33.840 21.159 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.214 33.729 18.719 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.642 34.631 18.252 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.056 36.500 19.715 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.826 35.563 20.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.844 36.944 18.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.643 35.299 18.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.834 36.207 17.616 1.00 0.00 H new ATOM 263 N ASN A 17 -10.637 33.080 19.697 1.00 0.00 N ATOM 264 CA ASN A 17 -11.568 33.915 18.884 1.00 0.00 C ATOM 265 C ASN A 17 -11.731 33.321 17.482 1.00 0.00 C ATOM 266 O ASN A 17 -11.558 33.995 16.487 1.00 0.00 O ATOM 267 CB ASN A 17 -10.909 35.293 18.812 1.00 0.00 C ATOM 268 CG ASN A 17 -10.677 35.824 20.227 1.00 0.00 C ATOM 269 OD1 ASN A 17 -11.556 35.766 21.062 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.520 36.344 20.532 1.00 0.00 N ATOM 0 H ASN A 17 -11.031 32.709 20.562 1.00 0.00 H new ATOM 0 HA ASN A 17 -12.565 33.964 19.323 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -9.961 35.227 18.277 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.543 35.982 18.253 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.354 36.702 21.473 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.782 36.392 19.830 1.00 0.00 H new ATOM 277 N GLY A 18 -12.072 32.065 17.398 1.00 0.00 N ATOM 278 CA GLY A 18 -12.256 31.429 16.062 1.00 0.00 C ATOM 279 C GLY A 18 -10.936 30.815 15.588 1.00 0.00 C ATOM 280 O GLY A 18 -10.907 30.025 14.664 1.00 0.00 O ATOM 0 H GLY A 18 -12.231 31.451 18.197 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.025 30.659 16.120 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.601 32.171 15.342 1.00 0.00 H new ATOM 284 N LYS A 19 -9.843 31.168 16.207 1.00 0.00 N ATOM 285 CA LYS A 19 -8.532 30.597 15.781 1.00 0.00 C ATOM 286 C LYS A 19 -8.193 29.359 16.613 1.00 0.00 C ATOM 287 O LYS A 19 -7.810 29.457 17.761 1.00 0.00 O ATOM 288 CB LYS A 19 -7.512 31.707 16.035 1.00 0.00 C ATOM 289 CG LYS A 19 -6.234 31.416 15.244 1.00 0.00 C ATOM 290 CD LYS A 19 -5.525 30.199 15.843 1.00 0.00 C ATOM 291 CE LYS A 19 -4.124 30.077 15.240 1.00 0.00 C ATOM 292 NZ LYS A 19 -4.327 29.364 13.948 1.00 0.00 N ATOM 0 H LYS A 19 -9.800 31.824 16.986 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.543 30.283 14.737 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.925 32.671 15.737 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.287 31.772 17.099 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.476 31.230 14.198 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.574 32.283 15.269 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.459 30.300 16.926 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.099 29.295 15.642 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.674 31.057 15.084 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.457 29.521 15.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.411 29.241 13.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.751 28.432 14.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.961 29.921 13.340 1.00 0.00 H new ATOM 306 N LEU A 20 -8.324 28.194 16.042 1.00 0.00 N ATOM 307 CA LEU A 20 -8.004 26.952 16.802 1.00 0.00 C ATOM 308 C LEU A 20 -6.511 26.635 16.687 1.00 0.00 C ATOM 309 O LEU A 20 -6.024 26.271 15.634 1.00 0.00 O ATOM 310 CB LEU A 20 -8.838 25.855 16.137 1.00 0.00 C ATOM 311 CG LEU A 20 -8.310 24.483 16.562 1.00 0.00 C ATOM 312 CD1 LEU A 20 -8.551 24.285 18.059 1.00 0.00 C ATOM 313 CD2 LEU A 20 -9.042 23.389 15.780 1.00 0.00 C ATOM 0 H LEU A 20 -8.638 28.048 15.083 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.229 27.047 17.864 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.885 25.957 16.421 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.791 25.955 15.053 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.241 24.426 16.354 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.175 23.308 18.362 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.031 25.063 18.617 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.620 24.343 18.266 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.666 22.412 16.083 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.111 23.447 15.987 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.871 23.529 14.713 1.00 0.00 H new ATOM 325 N PHE A 21 -5.777 26.763 17.761 1.00 0.00 N ATOM 326 CA PHE A 21 -4.316 26.458 17.698 1.00 0.00 C ATOM 327 C PHE A 21 -4.047 25.051 18.239 1.00 0.00 C ATOM 328 O PHE A 21 -3.462 24.876 19.289 1.00 0.00 O ATOM 329 CB PHE A 21 -3.614 27.520 18.556 1.00 0.00 C ATOM 330 CG PHE A 21 -4.397 27.791 19.819 1.00 0.00 C ATOM 331 CD1 PHE A 21 -4.202 26.992 20.954 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.314 28.848 19.858 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.924 27.252 22.125 1.00 0.00 C ATOM 334 CE2 PHE A 21 -6.036 29.107 21.030 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.841 28.308 22.162 1.00 0.00 C ATOM 0 H PHE A 21 -6.122 27.063 18.673 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.945 26.483 16.673 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.609 27.183 18.811 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.505 28.442 17.985 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.495 26.176 20.925 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.465 29.464 18.984 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.773 26.637 23.000 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.743 29.923 21.060 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.399 28.507 23.065 1.00 0.00 H new ATOM 345 N CYS A 22 -4.470 24.049 17.520 1.00 0.00 N ATOM 346 CA CYS A 22 -4.245 22.647 17.972 1.00 0.00 C ATOM 347 C CYS A 22 -2.777 22.417 18.369 1.00 0.00 C ATOM 348 O CYS A 22 -2.511 21.858 19.414 1.00 0.00 O ATOM 349 CB CYS A 22 -4.615 21.777 16.769 1.00 0.00 C ATOM 350 SG CYS A 22 -5.611 20.372 17.326 1.00 0.00 S ATOM 0 H CYS A 22 -4.965 24.141 16.633 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.841 22.411 18.854 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.172 22.365 16.039 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.712 21.422 16.271 1.00 0.00 H new ATOM 355 N PRO A 23 -1.862 22.840 17.525 1.00 0.00 N ATOM 356 CA PRO A 23 -0.422 22.649 17.819 1.00 0.00 C ATOM 357 C PRO A 23 -0.022 23.394 19.096 1.00 0.00 C ATOM 358 O PRO A 23 0.640 24.411 19.055 1.00 0.00 O ATOM 359 CB PRO A 23 0.260 23.245 16.585 1.00 0.00 C ATOM 360 CG PRO A 23 -0.825 23.752 15.617 1.00 0.00 C ATOM 361 CD PRO A 23 -2.204 23.523 16.252 1.00 0.00 C ATOM 0 HA PRO A 23 -0.148 21.609 17.996 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.919 24.063 16.876 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.881 22.494 16.097 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.678 24.811 15.407 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.756 23.226 14.665 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.732 24.461 16.424 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.844 22.907 15.620 1.00 0.00 H new ATOM 369 N GLN A 24 -0.415 22.883 20.231 1.00 0.00 N ATOM 370 CA GLN A 24 -0.055 23.545 21.519 1.00 0.00 C ATOM 371 C GLN A 24 0.972 22.686 22.263 1.00 0.00 C ATOM 372 O GLN A 24 1.937 23.182 22.811 1.00 0.00 O ATOM 373 CB GLN A 24 -1.375 23.629 22.296 1.00 0.00 C ATOM 374 CG GLN A 24 -1.102 23.667 23.804 1.00 0.00 C ATOM 375 CD GLN A 24 -2.426 23.810 24.556 1.00 0.00 C ATOM 376 OE1 GLN A 24 -2.679 24.822 25.179 1.00 0.00 O ATOM 377 NE2 GLN A 24 -3.285 22.830 24.524 1.00 0.00 N ATOM 0 H GLN A 24 -0.972 22.033 20.323 1.00 0.00 H new ATOM 0 HA GLN A 24 0.392 24.530 21.385 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.925 24.521 21.996 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.003 22.771 22.054 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.591 22.756 24.115 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.442 24.501 24.045 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.071 21.981 24.000 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.171 22.912 25.022 1.00 0.00 H new ATOM 386 N ASP A 25 0.764 21.402 22.278 1.00 0.00 N ATOM 387 CA ASP A 25 1.713 20.490 22.976 1.00 0.00 C ATOM 388 C ASP A 25 1.345 19.037 22.666 1.00 0.00 C ATOM 389 O ASP A 25 1.020 18.265 23.546 1.00 0.00 O ATOM 390 CB ASP A 25 1.529 20.791 24.463 1.00 0.00 C ATOM 391 CG ASP A 25 2.504 19.942 25.283 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.408 19.375 24.691 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.332 19.874 26.488 1.00 0.00 O ATOM 0 H ASP A 25 -0.029 20.939 21.833 1.00 0.00 H new ATOM 0 HA ASP A 25 2.747 20.635 22.663 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.703 21.850 24.654 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.503 20.577 24.763 1.00 0.00 H new ATOM 398 N LYS A 26 1.386 18.665 21.415 1.00 0.00 N ATOM 399 CA LYS A 26 1.028 17.267 21.033 1.00 0.00 C ATOM 400 C LYS A 26 1.876 16.254 21.811 1.00 0.00 C ATOM 401 O LYS A 26 1.561 15.082 21.855 1.00 0.00 O ATOM 402 CB LYS A 26 1.327 17.179 19.536 1.00 0.00 C ATOM 403 CG LYS A 26 0.174 17.805 18.749 1.00 0.00 C ATOM 404 CD LYS A 26 0.532 17.846 17.263 1.00 0.00 C ATOM 405 CE LYS A 26 -0.465 18.737 16.521 1.00 0.00 C ATOM 406 NZ LYS A 26 0.021 18.764 15.113 1.00 0.00 N ATOM 0 H LYS A 26 1.653 19.270 20.638 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.013 17.037 21.260 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.259 17.696 19.309 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.460 16.138 19.241 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.738 17.227 18.898 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.024 18.813 19.114 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.544 18.228 17.133 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.516 16.839 16.846 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.476 18.335 16.582 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.494 19.739 16.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.612 19.357 14.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.983 19.157 15.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.031 17.797 14.731 1.00 0.00 H new ATOM 420 N LYS A 27 2.943 16.693 22.423 1.00 0.00 N ATOM 421 CA LYS A 27 3.801 15.751 23.196 1.00 0.00 C ATOM 422 C LYS A 27 2.933 14.768 23.986 1.00 0.00 C ATOM 423 O LYS A 27 3.334 13.657 24.267 1.00 0.00 O ATOM 424 CB LYS A 27 4.603 16.641 24.143 1.00 0.00 C ATOM 425 CG LYS A 27 5.651 17.419 23.345 1.00 0.00 C ATOM 426 CD LYS A 27 6.569 18.172 24.310 1.00 0.00 C ATOM 427 CE LYS A 27 7.655 18.902 23.518 1.00 0.00 C ATOM 428 NZ LYS A 27 8.373 19.726 24.530 1.00 0.00 N ATOM 0 H LYS A 27 3.257 17.663 22.421 1.00 0.00 H new ATOM 0 HA LYS A 27 4.446 15.153 22.552 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.938 17.332 24.661 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.089 16.033 24.907 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.235 16.736 22.728 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.162 18.120 22.669 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.990 18.886 24.897 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.024 17.475 25.014 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.329 18.198 23.030 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.223 19.525 22.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.136 20.259 24.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.706 20.390 24.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.779 19.105 25.259 1.00 0.00 H new ATOM 442 N PHE A 28 1.742 15.168 24.341 1.00 0.00 N ATOM 443 CA PHE A 28 0.846 14.255 25.104 1.00 0.00 C ATOM 444 C PHE A 28 0.767 12.895 24.403 1.00 0.00 C ATOM 445 O PHE A 28 0.525 11.877 25.022 1.00 0.00 O ATOM 446 CB PHE A 28 -0.520 14.943 25.096 1.00 0.00 C ATOM 447 CG PHE A 28 -0.371 16.374 25.557 1.00 0.00 C ATOM 448 CD1 PHE A 28 0.414 16.670 26.679 1.00 0.00 C ATOM 449 CD2 PHE A 28 -1.015 17.405 24.861 1.00 0.00 C ATOM 450 CE1 PHE A 28 0.552 17.997 27.105 1.00 0.00 C ATOM 451 CE2 PHE A 28 -0.875 18.733 25.287 1.00 0.00 C ATOM 452 CZ PHE A 28 -0.092 19.027 26.410 1.00 0.00 C ATOM 0 H PHE A 28 1.352 16.088 24.135 1.00 0.00 H new ATOM 0 HA PHE A 28 1.203 14.073 26.118 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.946 14.916 24.093 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.210 14.410 25.750 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.912 15.876 27.215 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.620 17.177 23.996 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.156 18.226 27.971 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.370 19.528 24.750 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.015 20.050 26.740 1.00 0.00 H new ATOM 462 N PHE A 29 0.969 12.874 23.114 1.00 0.00 N ATOM 463 CA PHE A 29 0.907 11.587 22.359 1.00 0.00 C ATOM 464 C PHE A 29 1.627 10.475 23.129 1.00 0.00 C ATOM 465 O PHE A 29 1.335 9.307 22.967 1.00 0.00 O ATOM 466 CB PHE A 29 1.627 11.873 21.040 1.00 0.00 C ATOM 467 CG PHE A 29 1.394 10.734 20.076 1.00 0.00 C ATOM 468 CD1 PHE A 29 0.193 10.658 19.361 1.00 0.00 C ATOM 469 CD2 PHE A 29 2.381 9.758 19.894 1.00 0.00 C ATOM 470 CE1 PHE A 29 -0.022 9.605 18.465 1.00 0.00 C ATOM 471 CE2 PHE A 29 2.165 8.704 18.997 1.00 0.00 C ATOM 472 CZ PHE A 29 0.964 8.627 18.282 1.00 0.00 C ATOM 0 H PHE A 29 1.175 13.696 22.547 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.118 11.250 22.207 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.263 12.806 20.610 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.695 11.999 21.217 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.568 11.412 19.501 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.308 9.818 20.445 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.949 9.546 17.914 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.926 7.950 18.857 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.798 7.815 17.590 1.00 0.00 H new ATOM 482 N GLN A 30 2.566 10.830 23.962 1.00 0.00 N ATOM 483 CA GLN A 30 3.308 9.793 24.735 1.00 0.00 C ATOM 484 C GLN A 30 2.372 9.078 25.716 1.00 0.00 C ATOM 485 O GLN A 30 2.747 8.110 26.348 1.00 0.00 O ATOM 486 CB GLN A 30 4.390 10.566 25.492 1.00 0.00 C ATOM 487 CG GLN A 30 5.418 11.111 24.500 1.00 0.00 C ATOM 488 CD GLN A 30 6.725 11.416 25.234 1.00 0.00 C ATOM 489 OE1 GLN A 30 7.274 10.562 25.901 1.00 0.00 O ATOM 490 NE2 GLN A 30 7.249 12.607 25.140 1.00 0.00 N ATOM 0 H GLN A 30 2.852 11.793 24.141 1.00 0.00 H new ATOM 0 HA GLN A 30 3.729 9.023 24.089 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.941 11.385 26.053 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.878 9.914 26.216 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.595 10.384 23.707 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.036 12.014 24.024 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.788 13.324 24.580 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.120 12.821 25.627 1.00 0.00 H new ATOM 499 N SER A 31 1.159 9.542 25.849 1.00 0.00 N ATOM 500 CA SER A 31 0.211 8.880 26.793 1.00 0.00 C ATOM 501 C SER A 31 -1.109 8.568 26.083 1.00 0.00 C ATOM 502 O SER A 31 -1.377 9.060 25.006 1.00 0.00 O ATOM 503 CB SER A 31 -0.010 9.897 27.913 1.00 0.00 C ATOM 504 OG SER A 31 1.224 10.157 28.567 1.00 0.00 O ATOM 0 H SER A 31 0.784 10.347 25.348 1.00 0.00 H new ATOM 0 HA SER A 31 0.599 7.935 27.173 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.419 10.821 27.504 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.739 9.514 28.627 1.00 0.00 H new ATOM 0 HG SER A 31 1.083 10.810 29.284 1.00 0.00 H new ATOM 510 N LEU A 32 -1.937 7.754 26.681 1.00 0.00 N ATOM 511 CA LEU A 32 -3.238 7.414 26.038 1.00 0.00 C ATOM 512 C LEU A 32 -4.074 8.676 25.842 1.00 0.00 C ATOM 513 O LEU A 32 -4.504 8.986 24.748 1.00 0.00 O ATOM 514 CB LEU A 32 -3.930 6.462 27.010 1.00 0.00 C ATOM 515 CG LEU A 32 -4.764 5.451 26.222 1.00 0.00 C ATOM 516 CD1 LEU A 32 -5.106 4.260 27.120 1.00 0.00 C ATOM 517 CD2 LEU A 32 -6.056 6.121 25.745 1.00 0.00 C ATOM 0 H LEU A 32 -1.769 7.311 27.584 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.104 6.963 25.055 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.189 5.943 27.618 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.568 7.022 27.693 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.195 5.102 25.360 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.700 3.540 26.558 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.186 3.785 27.460 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.676 4.606 27.982 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.652 5.402 25.183 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.625 6.469 26.607 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.811 6.969 25.105 1.00 0.00 H new ATOM 529 N ASP A 33 -4.302 9.412 26.892 1.00 0.00 N ATOM 530 CA ASP A 33 -5.103 10.659 26.758 1.00 0.00 C ATOM 531 C ASP A 33 -4.499 11.517 25.652 1.00 0.00 C ATOM 532 O ASP A 33 -5.198 12.156 24.891 1.00 0.00 O ATOM 533 CB ASP A 33 -4.991 11.360 28.112 1.00 0.00 C ATOM 534 CG ASP A 33 -5.710 10.531 29.178 1.00 0.00 C ATOM 535 OD1 ASP A 33 -6.561 9.739 28.809 1.00 0.00 O ATOM 536 OD2 ASP A 33 -5.399 10.704 30.345 1.00 0.00 O ATOM 0 H ASP A 33 -3.970 9.205 27.834 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.145 10.469 26.499 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.943 11.488 28.382 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.429 12.356 28.055 1.00 0.00 H new ATOM 541 N GLY A 34 -3.202 11.514 25.547 1.00 0.00 N ATOM 542 CA GLY A 34 -2.545 12.306 24.477 1.00 0.00 C ATOM 543 C GLY A 34 -2.791 11.602 23.146 1.00 0.00 C ATOM 544 O GLY A 34 -3.158 12.208 22.162 1.00 0.00 O ATOM 0 H GLY A 34 -2.569 10.997 26.157 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.947 13.319 24.452 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.476 12.392 24.670 1.00 0.00 H new ATOM 548 N ILE A 35 -2.609 10.313 23.116 1.00 0.00 N ATOM 549 CA ILE A 35 -2.853 9.566 21.856 1.00 0.00 C ATOM 550 C ILE A 35 -4.276 9.852 21.376 1.00 0.00 C ATOM 551 O ILE A 35 -4.541 9.927 20.193 1.00 0.00 O ATOM 552 CB ILE A 35 -2.672 8.088 22.224 1.00 0.00 C ATOM 553 CG1 ILE A 35 -1.196 7.716 22.082 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.505 7.203 21.291 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.743 7.989 20.646 1.00 0.00 C ATOM 0 H ILE A 35 -2.303 9.747 23.907 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.178 9.851 21.049 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.003 7.932 23.251 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.594 8.295 22.782 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.048 6.665 22.329 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.367 6.157 21.563 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.559 7.467 21.384 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.183 7.355 20.261 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.309 7.725 20.540 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.338 7.390 19.957 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.877 9.046 20.417 1.00 0.00 H new ATOM 567 N MET A 36 -5.192 10.020 22.290 1.00 0.00 N ATOM 568 CA MET A 36 -6.594 10.309 21.882 1.00 0.00 C ATOM 569 C MET A 36 -6.721 11.762 21.424 1.00 0.00 C ATOM 570 O MET A 36 -7.006 12.034 20.274 1.00 0.00 O ATOM 571 CB MET A 36 -7.433 10.082 23.132 1.00 0.00 C ATOM 572 CG MET A 36 -8.078 8.697 23.068 1.00 0.00 C ATOM 573 SD MET A 36 -8.961 8.369 24.612 1.00 0.00 S ATOM 574 CE MET A 36 -10.630 8.672 23.983 1.00 0.00 C ATOM 0 H MET A 36 -5.031 9.970 23.296 1.00 0.00 H new ATOM 0 HA MET A 36 -6.914 9.677 21.054 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.809 10.163 24.022 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.202 10.850 23.211 1.00 0.00 H new ATOM 0 HG2 MET A 36 -8.767 8.644 22.225 1.00 0.00 H new ATOM 0 HG3 MET A 36 -7.315 7.936 22.905 1.00 0.00 H new ATOM 0 HE1 MET A 36 -11.353 8.524 24.785 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.700 9.696 23.616 1.00 0.00 H new ATOM 0 HE3 MET A 36 -10.843 7.979 23.169 1.00 0.00 H new ATOM 584 N PHE A 37 -6.517 12.698 22.311 1.00 0.00 N ATOM 585 CA PHE A 37 -6.631 14.126 21.908 1.00 0.00 C ATOM 586 C PHE A 37 -5.870 14.339 20.591 1.00 0.00 C ATOM 587 O PHE A 37 -6.395 14.898 19.650 1.00 0.00 O ATOM 588 CB PHE A 37 -6.047 14.930 23.092 1.00 0.00 C ATOM 589 CG PHE A 37 -4.855 15.758 22.666 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.588 15.174 22.598 1.00 0.00 C ATOM 591 CD2 PHE A 37 -5.022 17.106 22.333 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.487 15.934 22.196 1.00 0.00 C ATOM 593 CE2 PHE A 37 -3.921 17.867 21.926 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.654 17.279 21.859 1.00 0.00 C ATOM 0 H PHE A 37 -6.278 12.536 23.289 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.654 14.450 21.715 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.816 15.583 23.504 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.750 14.246 23.887 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.459 14.133 22.857 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -6.001 17.559 22.390 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.507 15.482 22.146 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.049 18.907 21.664 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.803 17.866 21.546 1.00 0.00 H new ATOM 604 N ILE A 38 -4.650 13.874 20.501 1.00 0.00 N ATOM 605 CA ILE A 38 -3.900 14.040 19.223 1.00 0.00 C ATOM 606 C ILE A 38 -4.779 13.582 18.062 1.00 0.00 C ATOM 607 O ILE A 38 -4.824 14.199 17.017 1.00 0.00 O ATOM 608 CB ILE A 38 -2.671 13.135 19.337 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.686 13.715 20.349 1.00 0.00 C ATOM 610 CG2 ILE A 38 -1.989 13.043 17.970 1.00 0.00 C ATOM 611 CD1 ILE A 38 -1.191 15.076 19.855 1.00 0.00 C ATOM 0 H ILE A 38 -4.148 13.393 21.247 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.615 15.077 19.046 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.984 12.145 19.668 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.167 13.822 21.321 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.844 13.036 20.483 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.112 12.400 18.043 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.686 12.625 17.243 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.683 14.038 17.648 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.488 15.491 20.577 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.694 14.955 18.892 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.038 15.753 19.743 1.00 0.00 H new ATOM 623 N ASN A 39 -5.484 12.499 18.244 1.00 0.00 N ATOM 624 CA ASN A 39 -6.369 11.993 17.157 1.00 0.00 C ATOM 625 C ASN A 39 -7.542 12.950 16.950 1.00 0.00 C ATOM 626 O ASN A 39 -8.018 13.139 15.849 1.00 0.00 O ATOM 627 CB ASN A 39 -6.864 10.631 17.647 1.00 0.00 C ATOM 628 CG ASN A 39 -5.695 9.644 17.676 1.00 0.00 C ATOM 629 OD1 ASN A 39 -4.736 9.798 16.946 1.00 0.00 O ATOM 630 ND2 ASN A 39 -5.736 8.630 18.495 1.00 0.00 N ATOM 0 H ASN A 39 -5.485 11.943 19.099 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.849 11.914 16.202 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.298 10.726 18.642 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.651 10.260 16.990 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -4.963 7.966 18.523 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.541 8.501 19.108 1.00 0.00 H new ATOM 637 N LYS A 40 -8.008 13.559 18.003 1.00 0.00 N ATOM 638 CA LYS A 40 -9.148 14.510 17.873 1.00 0.00 C ATOM 639 C LYS A 40 -8.631 15.898 17.490 1.00 0.00 C ATOM 640 O LYS A 40 -9.331 16.690 16.892 1.00 0.00 O ATOM 641 CB LYS A 40 -9.800 14.542 19.255 1.00 0.00 C ATOM 642 CG LYS A 40 -10.679 13.304 19.432 1.00 0.00 C ATOM 643 CD LYS A 40 -11.410 13.388 20.773 1.00 0.00 C ATOM 644 CE LYS A 40 -11.903 11.996 21.172 1.00 0.00 C ATOM 645 NZ LYS A 40 -13.182 12.238 21.898 1.00 0.00 N ATOM 0 H LYS A 40 -7.649 13.440 18.950 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.854 14.207 17.100 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.034 14.571 20.030 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.399 15.446 19.365 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.399 13.236 18.616 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.068 12.402 19.394 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.743 13.783 21.539 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -12.252 14.076 20.698 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -12.058 11.366 20.297 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.178 11.487 21.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -13.584 11.329 22.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -13.001 12.836 22.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -13.854 12.718 21.266 1.00 0.00 H new ATOM 659 N CYS A 41 -7.408 16.197 17.827 1.00 0.00 N ATOM 660 CA CYS A 41 -6.839 17.531 17.480 1.00 0.00 C ATOM 661 C CYS A 41 -7.139 17.862 16.019 1.00 0.00 C ATOM 662 O CYS A 41 -7.956 18.709 15.714 1.00 0.00 O ATOM 663 CB CYS A 41 -5.333 17.377 17.694 1.00 0.00 C ATOM 664 SG CYS A 41 -4.457 18.763 16.924 1.00 0.00 S ATOM 0 H CYS A 41 -6.775 15.574 18.329 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.260 18.336 18.083 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.110 17.342 18.760 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.990 16.435 17.265 1.00 0.00 H new ATOM 669 N ALA A 42 -6.478 17.199 15.115 1.00 0.00 N ATOM 670 CA ALA A 42 -6.713 17.470 13.667 1.00 0.00 C ATOM 671 C ALA A 42 -8.196 17.297 13.327 1.00 0.00 C ATOM 672 O ALA A 42 -8.732 17.985 12.482 1.00 0.00 O ATOM 673 CB ALA A 42 -5.868 16.432 12.929 1.00 0.00 C ATOM 0 H ALA A 42 -5.783 16.479 15.314 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.443 18.489 13.389 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.986 16.565 11.854 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.819 16.559 13.197 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.195 15.431 13.209 1.00 0.00 H new ATOM 679 N THR A 43 -8.862 16.385 13.978 1.00 0.00 N ATOM 680 CA THR A 43 -10.309 16.170 13.691 1.00 0.00 C ATOM 681 C THR A 43 -11.122 17.386 14.144 1.00 0.00 C ATOM 682 O THR A 43 -11.811 18.010 13.363 1.00 0.00 O ATOM 683 CB THR A 43 -10.697 14.933 14.503 1.00 0.00 C ATOM 684 OG1 THR A 43 -9.796 13.875 14.208 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.121 14.510 14.142 1.00 0.00 C ATOM 0 H THR A 43 -8.467 15.778 14.697 1.00 0.00 H new ATOM 0 HA THR A 43 -10.503 16.035 12.627 1.00 0.00 H new ATOM 0 HB THR A 43 -10.649 15.165 15.567 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.073 13.867 14.869 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.397 13.629 14.721 1.00 0.00 H new ATOM 0 HG22 THR A 43 -12.811 15.323 14.369 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.173 14.276 13.079 1.00 0.00 H new ATOM 693 N CYS A 44 -11.047 17.729 15.399 1.00 0.00 N ATOM 694 CA CYS A 44 -11.814 18.905 15.896 1.00 0.00 C ATOM 695 C CYS A 44 -11.587 20.103 14.973 1.00 0.00 C ATOM 696 O CYS A 44 -12.464 20.919 14.768 1.00 0.00 O ATOM 697 CB CYS A 44 -11.252 19.186 17.289 1.00 0.00 C ATOM 698 SG CYS A 44 -11.438 17.711 18.322 1.00 0.00 S ATOM 0 H CYS A 44 -10.488 17.246 16.102 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.888 18.720 15.923 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -10.200 19.464 17.219 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -11.775 20.028 17.741 1.00 0.00 H new ATOM 0 HG CYS A 44 -10.534 17.719 19.256 1.00 0.00 H new ATOM 703 N LYS A 45 -10.415 20.212 14.411 1.00 0.00 N ATOM 704 CA LYS A 45 -10.127 21.354 13.498 1.00 0.00 C ATOM 705 C LYS A 45 -11.085 21.327 12.302 1.00 0.00 C ATOM 706 O LYS A 45 -11.670 22.330 11.943 1.00 0.00 O ATOM 707 CB LYS A 45 -8.685 21.139 13.039 1.00 0.00 C ATOM 708 CG LYS A 45 -8.329 22.174 11.971 1.00 0.00 C ATOM 709 CD LYS A 45 -7.325 21.566 10.991 1.00 0.00 C ATOM 710 CE LYS A 45 -6.832 22.650 10.030 1.00 0.00 C ATOM 711 NZ LYS A 45 -6.255 23.705 10.910 1.00 0.00 N ATOM 0 H LYS A 45 -9.643 19.559 14.545 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.258 22.320 13.987 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.006 21.227 13.887 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.566 20.132 12.639 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.227 22.489 11.440 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.906 23.064 12.437 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.484 21.137 11.535 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.791 20.754 10.433 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.084 22.257 9.341 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.649 23.043 9.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.444 24.148 10.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.978 24.426 11.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.940 23.277 11.804 1.00 0.00 H new ATOM 725 N MET A 46 -11.251 20.188 11.684 1.00 0.00 N ATOM 726 CA MET A 46 -12.173 20.107 10.516 1.00 0.00 C ATOM 727 C MET A 46 -13.607 20.410 10.958 1.00 0.00 C ATOM 728 O MET A 46 -14.436 20.819 10.171 1.00 0.00 O ATOM 729 CB MET A 46 -12.048 18.671 9.999 1.00 0.00 C ATOM 730 CG MET A 46 -12.704 17.695 10.979 1.00 0.00 C ATOM 731 SD MET A 46 -13.958 16.720 10.109 1.00 0.00 S ATOM 732 CE MET A 46 -12.825 15.786 9.053 1.00 0.00 C ATOM 0 H MET A 46 -10.790 19.314 11.937 1.00 0.00 H new ATOM 0 HA MET A 46 -11.923 20.831 9.740 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.521 18.587 9.020 1.00 0.00 H new ATOM 0 HB3 MET A 46 -10.997 18.414 9.868 1.00 0.00 H new ATOM 0 HG2 MET A 46 -11.951 17.036 11.412 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.161 18.242 11.804 1.00 0.00 H new ATOM 0 HE1 MET A 46 -13.323 14.887 8.690 1.00 0.00 H new ATOM 0 HE2 MET A 46 -12.526 16.403 8.205 1.00 0.00 H new ATOM 0 HE3 MET A 46 -11.942 15.505 9.626 1.00 0.00 H new ATOM 742 N ILE A 47 -13.899 20.220 12.214 1.00 0.00 N ATOM 743 CA ILE A 47 -15.276 20.505 12.711 1.00 0.00 C ATOM 744 C ILE A 47 -15.581 21.995 12.551 1.00 0.00 C ATOM 745 O ILE A 47 -16.659 22.379 12.142 1.00 0.00 O ATOM 746 CB ILE A 47 -15.255 20.115 14.189 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.804 18.660 14.324 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.659 20.271 14.778 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.605 17.786 13.358 1.00 0.00 C ATOM 0 H ILE A 47 -13.245 19.880 12.919 1.00 0.00 H new ATOM 0 HA ILE A 47 -16.042 19.957 12.162 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.562 20.762 14.727 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.739 18.577 14.108 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.950 18.316 15.348 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.644 19.993 15.832 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -16.981 21.308 14.681 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.353 19.624 14.242 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.284 16.749 13.454 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.666 17.861 13.595 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.437 18.125 12.336 1.00 0.00 H new ATOM 761 N LEU A 48 -14.632 22.836 12.859 1.00 0.00 N ATOM 762 CA LEU A 48 -14.860 24.301 12.713 1.00 0.00 C ATOM 763 C LEU A 48 -15.010 24.650 11.232 1.00 0.00 C ATOM 764 O LEU A 48 -15.833 25.459 10.851 1.00 0.00 O ATOM 765 CB LEU A 48 -13.607 24.961 13.290 1.00 0.00 C ATOM 766 CG LEU A 48 -13.656 24.914 14.819 1.00 0.00 C ATOM 767 CD1 LEU A 48 -14.989 25.484 15.307 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.517 23.465 15.292 1.00 0.00 C ATOM 0 H LEU A 48 -13.710 22.572 13.205 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.764 24.635 13.223 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.715 24.448 12.929 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.540 25.995 12.950 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.837 25.508 15.225 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -15.022 25.450 16.396 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -15.087 26.517 14.973 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -15.809 24.892 14.900 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.552 23.433 16.381 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -14.334 22.869 14.885 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.566 23.059 14.947 1.00 0.00 H new