USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 497 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 GLN : amide:sc= -4.19 K(o=-5.5,f=-13!) USER MOD Set 1.2: A 65 GLN : amide:sc= -1.34 X(o=-5.5,f=-5.6) USER MOD Single : A 15 TYR OH : rot -68:sc= 0.738 USER MOD Single : A 16 GLN : amide:sc= -2.06 K(o=-2.1,f=-1.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 170:sc= 0.0246 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -95:sc= 0.101 USER MOD Single : A 32 SER OG : rot 180:sc= -0.067 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -18:sc= -2.66 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -160:sc= -6.33! (180deg=-7.55!) USER MOD Single : A 64 GLN : amide:sc= -0.0408 X(o=-0.041,f=-0.22) USER MOD Single : A 69 THR OG1 : rot 120:sc= -2.16 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.254 -9.627 -5.573 1.00 0.00 N ATOM 164 CA CYS A 11 -3.204 -9.111 -4.591 1.00 0.00 C ATOM 165 C CYS A 11 -2.522 -8.862 -3.246 1.00 0.00 C ATOM 166 O CYS A 11 -2.992 -8.058 -2.441 1.00 0.00 O ATOM 167 CB CYS A 11 -4.352 -10.099 -4.390 1.00 0.00 C ATOM 168 SG CYS A 11 -5.407 -10.098 -5.861 1.00 0.00 S ATOM 0 HA CYS A 11 -3.593 -8.167 -4.973 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.959 -11.100 -4.211 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.934 -9.824 -3.511 1.00 0.00 H new ATOM 173 N CYS A 12 -1.406 -9.557 -3.006 1.00 0.00 N ATOM 174 CA CYS A 12 -0.669 -9.397 -1.751 1.00 0.00 C ATOM 175 C CYS A 12 -1.500 -9.905 -0.577 1.00 0.00 C ATOM 176 O CYS A 12 -2.534 -9.332 -0.234 1.00 0.00 O ATOM 177 CB CYS A 12 -0.314 -7.925 -1.511 1.00 0.00 C ATOM 178 SG CYS A 12 1.197 -7.818 -0.522 1.00 0.00 S ATOM 0 H CYS A 12 -0.998 -10.228 -3.656 1.00 0.00 H new ATOM 0 HA CYS A 12 0.249 -9.979 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.174 -7.414 -2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.133 -7.422 -0.997 1.00 0.00 H new ATOM 183 N LEU A 13 -1.033 -10.989 0.036 1.00 0.00 N ATOM 184 CA LEU A 13 -1.737 -11.573 1.174 1.00 0.00 C ATOM 185 C LEU A 13 -1.396 -10.818 2.453 1.00 0.00 C ATOM 186 O LEU A 13 -2.255 -10.188 3.071 1.00 0.00 O ATOM 187 CB LEU A 13 -1.355 -13.045 1.343 1.00 0.00 C ATOM 188 CG LEU A 13 -2.457 -13.940 1.915 1.00 0.00 C ATOM 189 CD1 LEU A 13 -3.307 -14.498 0.772 1.00 0.00 C ATOM 190 CD2 LEU A 13 -1.823 -15.097 2.691 1.00 0.00 C ATOM 0 H LEU A 13 -0.179 -11.477 -0.233 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.808 -11.498 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.055 -13.440 0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.484 -13.106 1.995 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.088 -13.356 2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.092 -15.135 1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.759 -13.675 0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.677 -15.082 0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.607 -15.735 3.099 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.192 -15.681 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.218 -14.700 3.506 1.00 0.00 H new ATOM 202 N GLY A 14 -0.128 -10.888 2.841 1.00 0.00 N ATOM 203 CA GLY A 14 0.329 -10.207 4.050 1.00 0.00 C ATOM 204 C GLY A 14 0.143 -8.699 3.917 1.00 0.00 C ATOM 205 O GLY A 14 -0.545 -8.222 3.016 1.00 0.00 O ATOM 0 H GLY A 14 0.597 -11.404 2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.227 -10.573 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.380 -10.435 4.228 1.00 0.00 H new ATOM 209 N TYR A 15 0.763 -7.953 4.827 1.00 0.00 N ATOM 210 CA TYR A 15 0.656 -6.497 4.800 1.00 0.00 C ATOM 211 C TYR A 15 1.864 -5.855 5.474 1.00 0.00 C ATOM 212 O TYR A 15 2.738 -6.542 6.003 1.00 0.00 O ATOM 213 CB TYR A 15 -0.622 -6.041 5.506 1.00 0.00 C ATOM 214 CG TYR A 15 -1.818 -6.454 4.684 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.237 -5.657 3.613 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.505 -7.634 4.990 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.344 -6.039 2.847 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.613 -8.018 4.223 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.032 -7.219 3.152 1.00 0.00 C ATOM 220 OH TYR A 15 -5.124 -7.597 2.396 1.00 0.00 O ATOM 0 H TYR A 15 1.337 -8.326 5.583 1.00 0.00 H new ATOM 0 HA TYR A 15 0.622 -6.182 3.757 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.679 -6.483 6.501 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.613 -4.959 5.638 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.706 -4.747 3.377 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.181 -8.249 5.817 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.667 -5.423 2.021 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.143 -8.929 4.458 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.858 -6.964 2.542 1.00 0.00 H new ATOM 230 N GLN A 16 1.905 -4.526 5.440 1.00 0.00 N ATOM 231 CA GLN A 16 3.014 -3.787 6.040 1.00 0.00 C ATOM 232 C GLN A 16 3.113 -4.068 7.533 1.00 0.00 C ATOM 233 O GLN A 16 4.167 -4.467 8.030 1.00 0.00 O ATOM 234 CB GLN A 16 2.830 -2.274 5.833 1.00 0.00 C ATOM 235 CG GLN A 16 4.033 -1.489 6.391 1.00 0.00 C ATOM 236 CD GLN A 16 5.342 -2.022 5.812 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.821 -3.082 6.217 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.955 -1.347 4.882 1.00 0.00 N ATOM 0 H GLN A 16 1.190 -3.942 5.007 1.00 0.00 H new ATOM 0 HA GLN A 16 3.930 -4.117 5.550 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.713 -2.060 4.771 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.916 -1.944 6.327 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.927 -0.431 6.149 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.052 -1.567 7.478 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.560 -0.469 4.545 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.830 -1.696 4.491 1.00 0.00 H new ATOM 247 N LYS A 17 2.004 -3.819 8.239 1.00 0.00 N ATOM 248 CA LYS A 17 1.922 -4.001 9.703 1.00 0.00 C ATOM 249 C LYS A 17 2.358 -2.722 10.418 1.00 0.00 C ATOM 250 O LYS A 17 1.714 -2.280 11.370 1.00 0.00 O ATOM 251 CB LYS A 17 2.772 -5.179 10.208 1.00 0.00 C ATOM 252 CG LYS A 17 2.129 -5.771 11.465 1.00 0.00 C ATOM 253 CD LYS A 17 2.715 -5.095 12.706 1.00 0.00 C ATOM 254 CE LYS A 17 1.661 -5.062 13.815 1.00 0.00 C ATOM 255 NZ LYS A 17 2.316 -4.741 15.114 1.00 0.00 N ATOM 0 H LYS A 17 1.137 -3.486 7.818 1.00 0.00 H new ATOM 0 HA LYS A 17 0.880 -4.227 9.930 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.852 -5.942 9.434 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.785 -4.842 10.429 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.049 -5.627 11.436 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.307 -6.846 11.505 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.598 -5.636 13.045 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.036 -4.082 12.464 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.900 -4.317 13.586 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.155 -6.025 13.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.600 -4.719 15.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.027 -5.468 15.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.779 -3.812 15.049 1.00 0.00 H new ATOM 269 N ARG A 18 3.447 -2.122 9.943 1.00 0.00 N ATOM 270 CA ARG A 18 3.946 -0.885 10.536 1.00 0.00 C ATOM 271 C ARG A 18 3.433 0.317 9.733 1.00 0.00 C ATOM 272 O ARG A 18 3.233 0.214 8.523 1.00 0.00 O ATOM 273 CB ARG A 18 5.476 -0.868 10.541 1.00 0.00 C ATOM 274 CG ARG A 18 5.995 -1.119 9.124 1.00 0.00 C ATOM 275 CD ARG A 18 7.478 -0.749 9.051 1.00 0.00 C ATOM 276 NE ARG A 18 8.247 -1.500 10.046 1.00 0.00 N ATOM 277 CZ ARG A 18 9.587 -1.464 10.087 1.00 0.00 C ATOM 278 NH1 ARG A 18 10.275 -0.749 9.228 1.00 0.00 N ATOM 279 NH2 ARG A 18 10.219 -2.154 10.996 1.00 0.00 N ATOM 0 H ARG A 18 3.996 -2.469 9.156 1.00 0.00 H new ATOM 0 HA ARG A 18 3.587 -0.827 11.564 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.838 0.093 10.907 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.856 -1.632 11.219 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.857 -2.166 8.855 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.426 -0.528 8.407 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.862 -0.959 8.053 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.600 0.321 9.221 1.00 0.00 H new ATOM 0 HE ARG A 18 7.747 -2.069 10.730 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.791 -0.207 8.512 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.294 -0.735 9.276 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.694 -2.714 11.667 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.238 -2.133 11.035 1.00 0.00 H new ATOM 293 N PRO A 19 3.202 1.468 10.386 1.00 0.00 N ATOM 294 CA PRO A 19 2.699 2.665 9.690 1.00 0.00 C ATOM 295 C PRO A 19 3.798 3.469 8.998 1.00 0.00 C ATOM 296 O PRO A 19 4.890 3.653 9.536 1.00 0.00 O ATOM 297 CB PRO A 19 2.076 3.462 10.828 1.00 0.00 C ATOM 298 CG PRO A 19 2.749 3.007 12.118 1.00 0.00 C ATOM 299 CD PRO A 19 3.419 1.657 11.838 1.00 0.00 C ATOM 0 HA PRO A 19 2.012 2.415 8.882 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.222 4.531 10.674 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.001 3.291 10.874 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.486 3.740 12.445 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.017 2.912 12.920 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.480 1.674 12.088 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.967 0.854 12.421 1.00 0.00 H new ATOM 307 N LEU A 20 3.487 3.949 7.794 1.00 0.00 N ATOM 308 CA LEU A 20 4.445 4.739 7.023 1.00 0.00 C ATOM 309 C LEU A 20 3.994 6.204 6.959 1.00 0.00 C ATOM 310 O LEU A 20 2.798 6.489 7.017 1.00 0.00 O ATOM 311 CB LEU A 20 4.579 4.204 5.588 1.00 0.00 C ATOM 312 CG LEU A 20 4.285 2.712 5.401 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.618 2.304 3.964 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.137 1.896 6.375 1.00 0.00 C ATOM 0 H LEU A 20 2.587 3.806 7.335 1.00 0.00 H new ATOM 0 HA LEU A 20 5.410 4.665 7.524 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.906 4.771 4.945 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.593 4.401 5.240 1.00 0.00 H new ATOM 0 HG LEU A 20 3.230 2.522 5.598 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.409 1.243 3.829 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.009 2.884 3.271 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.673 2.494 3.767 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.927 0.835 6.241 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.193 2.084 6.181 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.899 2.187 7.398 1.00 0.00 H new ATOM 326 N PRO A 21 4.938 7.152 6.829 1.00 0.00 N ATOM 327 CA PRO A 21 4.597 8.583 6.752 1.00 0.00 C ATOM 328 C PRO A 21 4.227 9.020 5.336 1.00 0.00 C ATOM 329 O PRO A 21 4.898 8.670 4.368 1.00 0.00 O ATOM 330 CB PRO A 21 5.896 9.250 7.192 1.00 0.00 C ATOM 331 CG PRO A 21 7.024 8.259 6.915 1.00 0.00 C ATOM 332 CD PRO A 21 6.391 6.871 6.758 1.00 0.00 C ATOM 0 HA PRO A 21 3.728 8.839 7.358 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.056 10.179 6.645 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.859 9.505 8.251 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.566 8.538 6.011 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.745 8.261 7.732 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.666 6.408 5.810 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.709 6.192 7.549 1.00 0.00 H new ATOM 340 N GLN A 22 3.157 9.803 5.231 1.00 0.00 N ATOM 341 CA GLN A 22 2.714 10.299 3.928 1.00 0.00 C ATOM 342 C GLN A 22 3.664 11.386 3.399 1.00 0.00 C ATOM 343 O GLN A 22 3.546 11.819 2.253 1.00 0.00 O ATOM 344 CB GLN A 22 1.306 10.885 4.038 1.00 0.00 C ATOM 345 CG GLN A 22 0.681 10.983 2.645 1.00 0.00 C ATOM 346 CD GLN A 22 -0.221 12.211 2.577 1.00 0.00 C ATOM 347 OE1 GLN A 22 -0.817 12.608 3.577 1.00 0.00 O ATOM 348 NE2 GLN A 22 -0.358 12.843 1.443 1.00 0.00 N ATOM 0 H GLN A 22 2.586 10.106 6.020 1.00 0.00 H new ATOM 0 HA GLN A 22 2.714 9.458 3.235 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.689 10.257 4.681 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.347 11.872 4.500 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.462 11.050 1.888 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.105 10.083 2.429 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.136 12.515 0.613 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.959 13.665 1.387 1.00 0.00 H new ATOM 357 N VAL A 23 4.605 11.825 4.244 1.00 0.00 N ATOM 358 CA VAL A 23 5.562 12.859 3.860 1.00 0.00 C ATOM 359 C VAL A 23 6.299 12.497 2.560 1.00 0.00 C ATOM 360 O VAL A 23 6.811 13.375 1.866 1.00 0.00 O ATOM 361 CB VAL A 23 6.579 13.061 4.996 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.364 11.767 5.231 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.552 14.187 4.640 1.00 0.00 C ATOM 0 H VAL A 23 4.721 11.478 5.196 1.00 0.00 H new ATOM 0 HA VAL A 23 5.010 13.782 3.683 1.00 0.00 H new ATOM 0 HB VAL A 23 6.038 13.328 5.904 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.082 11.918 6.037 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.675 10.968 5.504 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.894 11.493 4.319 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.267 14.320 5.452 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.086 13.931 3.725 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.997 15.113 4.489 1.00 0.00 H new ATOM 373 N LEU A 24 6.354 11.204 2.240 1.00 0.00 N ATOM 374 CA LEU A 24 7.044 10.771 1.022 1.00 0.00 C ATOM 375 C LEU A 24 6.170 9.857 0.152 1.00 0.00 C ATOM 376 O LEU A 24 6.605 9.404 -0.906 1.00 0.00 O ATOM 377 CB LEU A 24 8.368 10.059 1.374 1.00 0.00 C ATOM 378 CG LEU A 24 8.287 8.586 1.824 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.103 8.370 2.769 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.134 7.680 0.599 1.00 0.00 C ATOM 0 H LEU A 24 5.940 10.453 2.792 1.00 0.00 H new ATOM 0 HA LEU A 24 7.259 11.668 0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.019 10.109 0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.855 10.627 2.167 1.00 0.00 H new ATOM 0 HG LEU A 24 9.206 8.337 2.355 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.066 7.324 3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.221 9.000 3.651 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.177 8.632 2.258 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.077 6.640 0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.223 7.944 0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.993 7.810 -0.059 1.00 0.00 H new ATOM 392 N LEU A 25 4.939 9.588 0.591 1.00 0.00 N ATOM 393 CA LEU A 25 4.044 8.732 -0.183 1.00 0.00 C ATOM 394 C LEU A 25 3.445 9.514 -1.350 1.00 0.00 C ATOM 395 O LEU A 25 3.623 10.726 -1.457 1.00 0.00 O ATOM 396 CB LEU A 25 2.916 8.205 0.707 1.00 0.00 C ATOM 397 CG LEU A 25 2.416 6.793 0.383 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.597 5.822 0.312 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.456 6.341 1.483 1.00 0.00 C ATOM 0 H LEU A 25 4.546 9.944 1.462 1.00 0.00 H new ATOM 0 HA LEU A 25 4.620 7.891 -0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.258 8.221 1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.073 8.893 0.639 1.00 0.00 H new ATOM 0 HG LEU A 25 1.905 6.803 -0.580 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.232 4.821 0.081 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.287 6.145 -0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.114 5.807 1.271 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.095 5.337 1.261 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.977 6.336 2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.611 7.028 1.533 1.00 0.00 H new ATOM 411 N SER A 26 2.736 8.806 -2.229 1.00 0.00 N ATOM 412 CA SER A 26 2.124 9.452 -3.388 1.00 0.00 C ATOM 413 C SER A 26 0.651 9.066 -3.517 1.00 0.00 C ATOM 414 O SER A 26 -0.239 9.898 -3.338 1.00 0.00 O ATOM 415 CB SER A 26 2.861 9.059 -4.670 1.00 0.00 C ATOM 416 OG SER A 26 2.926 10.185 -5.536 1.00 0.00 O ATOM 0 H SER A 26 2.573 7.801 -2.163 1.00 0.00 H new ATOM 0 HA SER A 26 2.196 10.530 -3.242 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.866 8.709 -4.433 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.344 8.235 -5.163 1.00 0.00 H new ATOM 0 HG SER A 26 3.399 9.938 -6.358 1.00 0.00 H new ATOM 422 N SER A 27 0.402 7.798 -3.839 1.00 0.00 N ATOM 423 CA SER A 27 -0.970 7.320 -4.000 1.00 0.00 C ATOM 424 C SER A 27 -1.069 5.841 -3.614 1.00 0.00 C ATOM 425 O SER A 27 -0.171 5.288 -2.980 1.00 0.00 O ATOM 426 CB SER A 27 -1.427 7.508 -5.452 1.00 0.00 C ATOM 427 OG SER A 27 -2.648 8.236 -5.468 1.00 0.00 O ATOM 0 H SER A 27 1.121 7.091 -3.992 1.00 0.00 H new ATOM 0 HA SER A 27 -1.618 7.900 -3.343 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.664 8.041 -6.020 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.562 6.539 -5.932 1.00 0.00 H new ATOM 0 HG SER A 27 -2.861 8.498 -6.388 1.00 0.00 H new ATOM 433 N TRP A 28 -2.177 5.212 -4.004 1.00 0.00 N ATOM 434 CA TRP A 28 -2.397 3.799 -3.696 1.00 0.00 C ATOM 435 C TRP A 28 -3.331 3.174 -4.727 1.00 0.00 C ATOM 436 O TRP A 28 -4.332 3.775 -5.118 1.00 0.00 O ATOM 437 CB TRP A 28 -3.021 3.636 -2.306 1.00 0.00 C ATOM 438 CG TRP A 28 -4.213 4.533 -2.182 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.168 5.837 -1.822 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.618 4.221 -2.412 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.453 6.347 -1.820 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.383 5.388 -2.179 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.296 3.049 -2.800 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.771 5.391 -2.327 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.692 3.051 -2.947 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.428 4.220 -2.712 1.00 0.00 C ATOM 0 H TRP A 28 -2.931 5.654 -4.530 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.429 3.298 -3.719 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.316 2.599 -2.148 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.288 3.880 -1.537 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.273 6.390 -1.576 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.686 7.311 -1.583 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.738 2.143 -2.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.334 6.294 -2.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.202 2.146 -3.243 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.502 4.216 -2.828 1.00 0.00 H new ATOM 457 N TYR A 29 -3.002 1.958 -5.159 1.00 0.00 N ATOM 458 CA TYR A 29 -3.837 1.269 -6.141 1.00 0.00 C ATOM 459 C TYR A 29 -4.549 0.069 -5.485 1.00 0.00 C ATOM 460 O TYR A 29 -3.947 -0.643 -4.682 1.00 0.00 O ATOM 461 CB TYR A 29 -2.999 0.824 -7.364 1.00 0.00 C ATOM 462 CG TYR A 29 -2.195 -0.435 -7.084 1.00 0.00 C ATOM 463 CD1 TYR A 29 -2.793 -1.690 -7.251 1.00 0.00 C ATOM 464 CD2 TYR A 29 -0.855 -0.345 -6.681 1.00 0.00 C ATOM 465 CE1 TYR A 29 -2.054 -2.855 -7.015 1.00 0.00 C ATOM 466 CE2 TYR A 29 -0.119 -1.511 -6.443 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.716 -2.766 -6.611 1.00 0.00 C ATOM 468 OH TYR A 29 0.012 -3.914 -6.379 1.00 0.00 O ATOM 0 H TYR A 29 -2.180 1.438 -4.852 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.597 1.963 -6.500 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.662 0.648 -8.211 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.322 1.629 -7.650 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.825 -1.759 -7.562 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.392 0.622 -6.555 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.516 -3.823 -7.144 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.912 -1.443 -6.129 1.00 0.00 H new ATOM 0 HH TYR A 29 0.923 -3.675 -6.107 1.00 0.00 H new ATOM 478 N PRO A 30 -5.836 -0.166 -5.801 1.00 0.00 N ATOM 479 CA PRO A 30 -6.590 -1.283 -5.202 1.00 0.00 C ATOM 480 C PRO A 30 -6.330 -2.621 -5.892 1.00 0.00 C ATOM 481 O PRO A 30 -5.846 -2.673 -7.022 1.00 0.00 O ATOM 482 CB PRO A 30 -8.035 -0.847 -5.402 1.00 0.00 C ATOM 483 CG PRO A 30 -8.051 0.124 -6.577 1.00 0.00 C ATOM 484 CD PRO A 30 -6.623 0.646 -6.761 1.00 0.00 C ATOM 0 HA PRO A 30 -6.309 -1.459 -4.164 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.673 -1.708 -5.605 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.421 -0.369 -4.502 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.397 -0.375 -7.482 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.739 0.948 -6.385 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.274 0.509 -7.784 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.552 1.711 -6.540 1.00 0.00 H new ATOM 492 N THR A 31 -6.664 -3.699 -5.189 1.00 0.00 N ATOM 493 CA THR A 31 -6.475 -5.044 -5.725 1.00 0.00 C ATOM 494 C THR A 31 -7.740 -5.511 -6.442 1.00 0.00 C ATOM 495 O THR A 31 -8.703 -4.757 -6.580 1.00 0.00 O ATOM 496 CB THR A 31 -6.149 -6.019 -4.592 1.00 0.00 C ATOM 497 OG1 THR A 31 -6.849 -5.624 -3.422 1.00 0.00 O ATOM 498 CG2 THR A 31 -4.645 -5.999 -4.317 1.00 0.00 C ATOM 0 H THR A 31 -7.065 -3.669 -4.252 1.00 0.00 H new ATOM 0 HA THR A 31 -5.648 -5.020 -6.434 1.00 0.00 H new ATOM 0 HB THR A 31 -6.450 -7.027 -4.878 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.265 -5.071 -2.862 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.413 -6.694 -3.510 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.107 -6.296 -5.217 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.341 -4.993 -4.028 1.00 0.00 H new ATOM 506 N SER A 32 -7.729 -6.763 -6.900 1.00 0.00 N ATOM 507 CA SER A 32 -8.886 -7.309 -7.605 1.00 0.00 C ATOM 508 C SER A 32 -10.117 -7.336 -6.678 1.00 0.00 C ATOM 509 O SER A 32 -10.772 -6.309 -6.497 1.00 0.00 O ATOM 510 CB SER A 32 -8.570 -8.707 -8.151 1.00 0.00 C ATOM 511 OG SER A 32 -9.751 -9.274 -8.703 1.00 0.00 O ATOM 0 H SER A 32 -6.945 -7.408 -6.798 1.00 0.00 H new ATOM 0 HA SER A 32 -9.118 -6.663 -8.452 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.792 -8.645 -8.912 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.186 -9.343 -7.354 1.00 0.00 H new ATOM 0 HG SER A 32 -9.552 -10.167 -9.054 1.00 0.00 H new ATOM 517 N GLN A 33 -10.437 -8.500 -6.085 1.00 0.00 N ATOM 518 CA GLN A 33 -11.594 -8.594 -5.190 1.00 0.00 C ATOM 519 C GLN A 33 -11.785 -10.028 -4.698 1.00 0.00 C ATOM 520 O GLN A 33 -12.107 -10.263 -3.534 1.00 0.00 O ATOM 521 CB GLN A 33 -12.877 -8.151 -5.910 1.00 0.00 C ATOM 522 CG GLN A 33 -13.786 -7.407 -4.928 1.00 0.00 C ATOM 523 CD GLN A 33 -14.909 -6.720 -5.697 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.479 -7.295 -6.623 1.00 0.00 O ATOM 525 NE2 GLN A 33 -15.265 -5.509 -5.363 1.00 0.00 N ATOM 0 H GLN A 33 -9.920 -9.370 -6.208 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.403 -7.937 -4.341 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.629 -7.505 -6.752 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.396 -9.019 -6.316 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.202 -8.104 -4.201 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.210 -6.670 -4.369 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.792 -5.032 -4.595 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -16.016 -5.040 -5.870 1.00 0.00 H new ATOM 534 N LEU A 34 -11.597 -10.981 -5.605 1.00 0.00 N ATOM 535 CA LEU A 34 -11.765 -12.395 -5.262 1.00 0.00 C ATOM 536 C LEU A 34 -10.423 -13.047 -4.940 1.00 0.00 C ATOM 537 O LEU A 34 -10.174 -14.201 -5.289 1.00 0.00 O ATOM 538 CB LEU A 34 -12.438 -13.157 -6.412 1.00 0.00 C ATOM 539 CG LEU A 34 -11.769 -13.026 -7.787 1.00 0.00 C ATOM 540 CD1 LEU A 34 -10.717 -14.121 -7.955 1.00 0.00 C ATOM 541 CD2 LEU A 34 -12.829 -13.172 -8.881 1.00 0.00 C ATOM 0 H LEU A 34 -11.331 -10.807 -6.574 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.401 -12.443 -4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -12.477 -14.214 -6.148 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -13.468 -12.812 -6.497 1.00 0.00 H new ATOM 0 HG LEU A 34 -11.290 -12.050 -7.864 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.244 -14.025 -8.932 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -9.962 -14.023 -7.175 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.193 -15.098 -7.877 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -12.357 -13.079 -9.859 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -13.305 -14.149 -8.799 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -13.581 -12.391 -8.765 1.00 0.00 H new ATOM 553 N CYS A 35 -9.562 -12.300 -4.257 1.00 0.00 N ATOM 554 CA CYS A 35 -8.248 -12.819 -3.886 1.00 0.00 C ATOM 555 C CYS A 35 -8.250 -13.316 -2.442 1.00 0.00 C ATOM 556 O CYS A 35 -7.240 -13.237 -1.743 1.00 0.00 O ATOM 557 CB CYS A 35 -7.182 -11.731 -4.038 1.00 0.00 C ATOM 558 SG CYS A 35 -6.471 -11.806 -5.703 1.00 0.00 S ATOM 0 H CYS A 35 -9.746 -11.344 -3.951 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.018 -13.651 -4.551 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.622 -10.749 -3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.400 -11.867 -3.291 1.00 0.00 H new ATOM 563 N SER A 36 -9.395 -13.843 -2.006 1.00 0.00 N ATOM 564 CA SER A 36 -9.530 -14.365 -0.641 1.00 0.00 C ATOM 565 C SER A 36 -9.504 -13.234 0.383 1.00 0.00 C ATOM 566 O SER A 36 -10.493 -12.978 1.071 1.00 0.00 O ATOM 567 CB SER A 36 -8.410 -15.358 -0.315 1.00 0.00 C ATOM 568 OG SER A 36 -8.807 -16.167 0.785 1.00 0.00 O ATOM 0 H SER A 36 -10.239 -13.921 -2.573 1.00 0.00 H new ATOM 0 HA SER A 36 -10.490 -14.878 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.197 -15.982 -1.183 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.491 -14.822 -0.075 1.00 0.00 H new ATOM 0 HG SER A 36 -8.094 -16.805 0.996 1.00 0.00 H new ATOM 574 N LYS A 37 -8.362 -12.563 0.481 1.00 0.00 N ATOM 575 CA LYS A 37 -8.218 -11.464 1.434 1.00 0.00 C ATOM 576 C LYS A 37 -7.318 -10.363 0.854 1.00 0.00 C ATOM 577 O LYS A 37 -6.221 -10.115 1.358 1.00 0.00 O ATOM 578 CB LYS A 37 -7.621 -11.972 2.751 1.00 0.00 C ATOM 579 CG LYS A 37 -6.334 -12.751 2.467 1.00 0.00 C ATOM 580 CD LYS A 37 -5.953 -13.573 3.699 1.00 0.00 C ATOM 581 CE LYS A 37 -4.999 -12.763 4.580 1.00 0.00 C ATOM 582 NZ LYS A 37 -5.254 -13.082 6.013 1.00 0.00 N ATOM 0 H LYS A 37 -7.531 -12.755 -0.079 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.208 -11.050 1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.411 -11.133 3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.339 -12.612 3.264 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.476 -13.407 1.608 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.528 -12.063 2.213 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.847 -13.839 4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.479 -14.506 3.394 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.965 -12.994 4.323 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.140 -11.697 4.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.606 -12.532 6.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.237 -12.840 6.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.098 -14.097 6.176 1.00 0.00 H new ATOM 596 N PRO A 38 -7.768 -9.684 -0.214 1.00 0.00 N ATOM 597 CA PRO A 38 -6.980 -8.609 -0.842 1.00 0.00 C ATOM 598 C PRO A 38 -7.156 -7.262 -0.144 1.00 0.00 C ATOM 599 O PRO A 38 -8.180 -7.000 0.487 1.00 0.00 O ATOM 600 CB PRO A 38 -7.562 -8.565 -2.249 1.00 0.00 C ATOM 601 CG PRO A 38 -8.972 -9.139 -2.171 1.00 0.00 C ATOM 602 CD PRO A 38 -9.074 -9.936 -0.867 1.00 0.00 C ATOM 0 HA PRO A 38 -5.907 -8.797 -0.800 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.583 -7.542 -2.625 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -6.948 -9.145 -2.938 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.713 -8.340 -2.191 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.173 -9.781 -3.029 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.905 -9.594 -0.250 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.232 -10.998 -1.055 1.00 0.00 H new ATOM 610 N GLY A 39 -6.143 -6.408 -0.270 1.00 0.00 N ATOM 611 CA GLY A 39 -6.189 -5.084 0.345 1.00 0.00 C ATOM 612 C GLY A 39 -5.807 -4.013 -0.671 1.00 0.00 C ATOM 613 O GLY A 39 -6.444 -3.872 -1.714 1.00 0.00 O ATOM 0 H GLY A 39 -5.287 -6.607 -0.788 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.190 -4.889 0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.508 -5.047 1.195 1.00 0.00 H new ATOM 617 N VAL A 40 -4.754 -3.262 -0.359 1.00 0.00 N ATOM 618 CA VAL A 40 -4.291 -2.210 -1.261 1.00 0.00 C ATOM 619 C VAL A 40 -2.793 -1.985 -1.092 1.00 0.00 C ATOM 620 O VAL A 40 -2.272 -1.982 0.023 1.00 0.00 O ATOM 621 CB VAL A 40 -5.022 -0.890 -0.995 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.680 0.110 -2.098 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.532 -1.128 -0.981 1.00 0.00 C ATOM 0 H VAL A 40 -4.211 -3.359 0.499 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.504 -2.536 -2.279 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.709 -0.495 -0.029 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.199 1.050 -1.911 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.604 0.286 -2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.992 -0.291 -3.062 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.047 -0.186 -0.791 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.847 -1.526 -1.946 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.781 -1.842 -0.196 1.00 0.00 H new ATOM 633 N ILE A 41 -2.110 -1.792 -2.215 1.00 0.00 N ATOM 634 CA ILE A 41 -0.671 -1.560 -2.191 1.00 0.00 C ATOM 635 C ILE A 41 -0.382 -0.081 -2.464 1.00 0.00 C ATOM 636 O ILE A 41 -0.777 0.468 -3.491 1.00 0.00 O ATOM 637 CB ILE A 41 0.021 -2.456 -3.240 1.00 0.00 C ATOM 638 CG1 ILE A 41 0.022 -3.898 -2.735 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.474 -2.016 -3.488 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.328 -4.549 -3.040 1.00 0.00 C ATOM 0 H ILE A 41 -2.526 -1.791 -3.146 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.277 -1.814 -1.207 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.528 -2.371 -4.178 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.825 -4.461 -3.212 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.213 -3.918 -1.662 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.930 -2.669 -4.232 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.486 -0.988 -3.851 1.00 0.00 H new ATOM 0 HG23 ILE A 41 2.037 -2.078 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.326 -5.578 -2.679 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.121 -3.992 -2.542 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.500 -4.542 -4.116 1.00 0.00 H new ATOM 652 N PHE A 42 0.322 0.548 -1.527 1.00 0.00 N ATOM 653 CA PHE A 42 0.673 1.957 -1.667 1.00 0.00 C ATOM 654 C PHE A 42 1.901 2.102 -2.556 1.00 0.00 C ATOM 655 O PHE A 42 2.720 1.191 -2.656 1.00 0.00 O ATOM 656 CB PHE A 42 0.980 2.572 -0.300 1.00 0.00 C ATOM 657 CG PHE A 42 -0.310 2.891 0.412 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.014 1.876 1.071 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.803 4.200 0.412 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.212 2.173 1.731 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.001 4.496 1.071 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.706 3.482 1.731 1.00 0.00 C ATOM 0 H PHE A 42 0.658 0.109 -0.670 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.174 2.475 -2.116 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.575 1.880 0.296 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.573 3.478 -0.423 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.633 0.865 1.070 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.259 4.982 -0.097 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.755 1.391 2.241 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.382 5.507 1.071 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.631 3.710 2.240 1.00 0.00 H new ATOM 672 N LEU A 43 2.022 3.258 -3.199 1.00 0.00 N ATOM 673 CA LEU A 43 3.159 3.515 -4.075 1.00 0.00 C ATOM 674 C LEU A 43 3.779 4.869 -3.749 1.00 0.00 C ATOM 675 O LEU A 43 3.238 5.914 -4.111 1.00 0.00 O ATOM 676 CB LEU A 43 2.722 3.512 -5.540 1.00 0.00 C ATOM 677 CG LEU A 43 1.708 2.429 -5.916 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.313 2.833 -5.427 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.688 2.264 -7.438 1.00 0.00 C ATOM 0 H LEU A 43 1.354 4.026 -3.132 1.00 0.00 H new ATOM 0 HA LEU A 43 3.892 2.725 -3.915 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.294 4.486 -5.777 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.606 3.392 -6.166 1.00 0.00 H new ATOM 0 HG LEU A 43 1.993 1.487 -5.448 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.405 2.059 -5.697 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.328 2.953 -4.344 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.023 3.775 -5.892 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.967 1.493 -7.711 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.403 3.208 -7.903 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.679 1.973 -7.785 1.00 0.00 H new ATOM 691 N THR A 44 4.918 4.844 -3.063 1.00 0.00 N ATOM 692 CA THR A 44 5.594 6.083 -2.702 1.00 0.00 C ATOM 693 C THR A 44 6.042 6.819 -3.960 1.00 0.00 C ATOM 694 O THR A 44 5.996 6.275 -5.062 1.00 0.00 O ATOM 695 CB THR A 44 6.816 5.791 -1.831 1.00 0.00 C ATOM 696 OG1 THR A 44 7.747 5.018 -2.574 1.00 0.00 O ATOM 697 CG2 THR A 44 6.386 5.015 -0.585 1.00 0.00 C ATOM 0 H THR A 44 5.385 3.993 -2.751 1.00 0.00 H new ATOM 0 HA THR A 44 4.895 6.704 -2.143 1.00 0.00 H new ATOM 0 HB THR A 44 7.279 6.730 -1.527 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.295 4.610 -3.341 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.259 4.808 0.034 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.670 5.608 -0.016 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.922 4.075 -0.884 1.00 0.00 H new ATOM 705 N LYS A 45 6.475 8.064 -3.785 1.00 0.00 N ATOM 706 CA LYS A 45 6.930 8.868 -4.917 1.00 0.00 C ATOM 707 C LYS A 45 8.109 8.193 -5.611 1.00 0.00 C ATOM 708 O LYS A 45 8.064 7.901 -6.806 1.00 0.00 O ATOM 709 CB LYS A 45 7.358 10.261 -4.449 1.00 0.00 C ATOM 710 CG LYS A 45 6.173 10.960 -3.777 1.00 0.00 C ATOM 711 CD LYS A 45 6.685 11.862 -2.652 1.00 0.00 C ATOM 712 CE LYS A 45 7.429 13.056 -3.254 1.00 0.00 C ATOM 713 NZ LYS A 45 7.390 14.199 -2.299 1.00 0.00 N ATOM 0 H LYS A 45 6.521 8.535 -2.881 1.00 0.00 H new ATOM 0 HA LYS A 45 6.100 8.961 -5.618 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.191 10.182 -3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.708 10.850 -5.297 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.622 11.551 -4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.479 10.220 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.851 12.209 -2.042 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.349 11.300 -1.995 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.462 12.783 -3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.971 13.343 -4.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.896 15.011 -2.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.401 14.464 -2.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.846 13.921 -1.406 1.00 0.00 H new ATOM 727 N ARG A 46 9.167 7.950 -4.843 1.00 0.00 N ATOM 728 CA ARG A 46 10.363 7.310 -5.387 1.00 0.00 C ATOM 729 C ARG A 46 10.830 6.138 -4.514 1.00 0.00 C ATOM 730 O ARG A 46 11.851 5.513 -4.804 1.00 0.00 O ATOM 731 CB ARG A 46 11.500 8.325 -5.474 1.00 0.00 C ATOM 732 CG ARG A 46 12.658 7.730 -6.277 1.00 0.00 C ATOM 733 CD ARG A 46 13.525 8.859 -6.837 1.00 0.00 C ATOM 734 NE ARG A 46 14.883 8.383 -7.108 1.00 0.00 N ATOM 735 CZ ARG A 46 15.753 8.113 -6.124 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.425 8.266 -4.864 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.950 7.690 -6.427 1.00 0.00 N ATOM 0 H ARG A 46 9.222 8.183 -3.852 1.00 0.00 H new ATOM 0 HA ARG A 46 10.105 6.931 -6.376 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.148 9.241 -5.948 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.838 8.594 -4.473 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.257 7.078 -5.642 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.272 7.116 -7.091 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.080 9.245 -7.754 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.559 9.685 -6.126 1.00 0.00 H new ATOM 0 HE ARG A 46 15.177 8.253 -8.076 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.492 8.596 -4.616 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.102 8.055 -4.131 1.00 0.00 H new ATOM 0 HH21 ARG A 46 17.216 7.568 -7.404 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.620 7.482 -5.687 1.00 0.00 H new ATOM 751 N GLY A 47 10.093 5.845 -3.441 1.00 0.00 N ATOM 752 CA GLY A 47 10.471 4.754 -2.552 1.00 0.00 C ATOM 753 C GLY A 47 10.143 3.399 -3.167 1.00 0.00 C ATOM 754 O GLY A 47 10.787 2.959 -4.119 1.00 0.00 O ATOM 0 H GLY A 47 9.244 6.342 -3.172 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.538 4.810 -2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.949 4.860 -1.601 1.00 0.00 H new ATOM 758 N ARG A 48 9.137 2.737 -2.603 1.00 0.00 N ATOM 759 CA ARG A 48 8.731 1.421 -3.093 1.00 0.00 C ATOM 760 C ARG A 48 7.250 1.178 -2.816 1.00 0.00 C ATOM 761 O ARG A 48 6.538 2.063 -2.343 1.00 0.00 O ATOM 762 CB ARG A 48 9.561 0.326 -2.412 1.00 0.00 C ATOM 763 CG ARG A 48 10.753 -0.042 -3.298 1.00 0.00 C ATOM 764 CD ARG A 48 11.469 -1.258 -2.710 1.00 0.00 C ATOM 765 NE ARG A 48 10.565 -2.409 -2.646 1.00 0.00 N ATOM 766 CZ ARG A 48 10.969 -3.609 -2.202 1.00 0.00 C ATOM 767 NH1 ARG A 48 12.203 -3.808 -1.805 1.00 0.00 N ATOM 768 NH2 ARG A 48 10.117 -4.598 -2.166 1.00 0.00 N ATOM 0 H ARG A 48 8.592 3.085 -1.814 1.00 0.00 H new ATOM 0 HA ARG A 48 8.901 1.391 -4.169 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.911 0.673 -1.440 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.943 -0.554 -2.233 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.413 -0.261 -4.310 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.441 0.800 -3.368 1.00 0.00 H new ATOM 0 HD2 ARG A 48 12.338 -1.505 -3.320 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.837 -1.022 -1.712 1.00 0.00 H new ATOM 0 HE ARG A 48 9.598 -2.295 -2.949 1.00 0.00 H new ATOM 0 HH11 ARG A 48 12.877 -3.042 -1.830 1.00 0.00 H new ATOM 0 HH12 ARG A 48 12.489 -4.728 -1.471 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.155 -4.454 -2.474 1.00 0.00 H new ATOM 0 HH22 ARG A 48 10.413 -5.514 -1.830 1.00 0.00 H new ATOM 782 N GLN A 49 6.797 -0.039 -3.110 1.00 0.00 N ATOM 783 CA GLN A 49 5.402 -0.398 -2.881 1.00 0.00 C ATOM 784 C GLN A 49 5.232 -0.984 -1.482 1.00 0.00 C ATOM 785 O GLN A 49 6.195 -1.439 -0.864 1.00 0.00 O ATOM 786 CB GLN A 49 4.930 -1.422 -3.914 1.00 0.00 C ATOM 787 CG GLN A 49 4.351 -0.695 -5.128 1.00 0.00 C ATOM 788 CD GLN A 49 4.602 -1.520 -6.385 1.00 0.00 C ATOM 789 OE1 GLN A 49 4.052 -2.611 -6.540 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.410 -1.062 -7.302 1.00 0.00 N ATOM 0 H GLN A 49 7.370 -0.785 -3.503 1.00 0.00 H new ATOM 0 HA GLN A 49 4.801 0.507 -2.975 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.763 -2.056 -4.220 1.00 0.00 H new ATOM 0 HB3 GLN A 49 4.176 -2.076 -3.475 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.281 -0.535 -4.993 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.810 0.289 -5.229 1.00 0.00 H new ATOM 0 HE21 GLN A 49 5.866 -0.159 -7.175 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.585 -1.607 -8.146 1.00 0.00 H new ATOM 799 N VAL A 50 3.997 -0.966 -0.985 1.00 0.00 N ATOM 800 CA VAL A 50 3.713 -1.498 0.347 1.00 0.00 C ATOM 801 C VAL A 50 2.256 -1.947 0.447 1.00 0.00 C ATOM 802 O VAL A 50 1.337 -1.187 0.148 1.00 0.00 O ATOM 803 CB VAL A 50 3.982 -0.428 1.414 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.722 -0.996 2.811 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.437 0.021 1.333 1.00 0.00 C ATOM 0 H VAL A 50 3.185 -0.594 -1.477 1.00 0.00 H new ATOM 0 HA VAL A 50 4.365 -2.355 0.515 1.00 0.00 H new ATOM 0 HB VAL A 50 3.317 0.417 1.234 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.917 -0.227 3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.684 -1.319 2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.380 -1.847 2.986 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.626 0.781 2.091 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.092 -0.834 1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.635 0.437 0.345 1.00 0.00 H new ATOM 815 N CYS A 51 2.064 -3.185 0.891 1.00 0.00 N ATOM 816 CA CYS A 51 0.717 -3.728 1.049 1.00 0.00 C ATOM 817 C CYS A 51 0.126 -3.262 2.374 1.00 0.00 C ATOM 818 O CYS A 51 0.765 -3.363 3.421 1.00 0.00 O ATOM 819 CB CYS A 51 0.748 -5.260 1.031 1.00 0.00 C ATOM 820 SG CYS A 51 1.599 -5.839 -0.459 1.00 0.00 S ATOM 0 H CYS A 51 2.815 -3.827 1.146 1.00 0.00 H new ATOM 0 HA CYS A 51 0.104 -3.372 0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.257 -5.633 1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.268 -5.654 1.057 1.00 0.00 H new ATOM 825 N ALA A 52 -1.099 -2.743 2.324 1.00 0.00 N ATOM 826 CA ALA A 52 -1.748 -2.262 3.541 1.00 0.00 C ATOM 827 C ALA A 52 -3.265 -2.364 3.427 1.00 0.00 C ATOM 828 O ALA A 52 -3.851 -2.029 2.397 1.00 0.00 O ATOM 829 CB ALA A 52 -1.366 -0.806 3.804 1.00 0.00 C ATOM 0 H ALA A 52 -1.653 -2.646 1.473 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.410 -2.887 4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.856 -0.460 4.714 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.285 -0.729 3.923 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.684 -0.189 2.963 1.00 0.00 H new ATOM 835 N ASP A 53 -3.894 -2.826 4.503 1.00 0.00 N ATOM 836 CA ASP A 53 -5.348 -2.965 4.527 1.00 0.00 C ATOM 837 C ASP A 53 -5.993 -1.670 5.011 1.00 0.00 C ATOM 838 O ASP A 53 -5.486 -1.008 5.916 1.00 0.00 O ATOM 839 CB ASP A 53 -5.764 -4.105 5.463 1.00 0.00 C ATOM 840 CG ASP A 53 -5.875 -5.409 4.675 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.224 -5.351 3.508 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.612 -6.450 5.257 1.00 0.00 O ATOM 0 H ASP A 53 -3.425 -3.109 5.364 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.683 -3.187 3.514 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.033 -4.215 6.264 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.719 -3.871 5.933 1.00 0.00 H new ATOM 847 N LYS A 54 -7.119 -1.319 4.397 1.00 0.00 N ATOM 848 CA LYS A 54 -7.830 -0.101 4.775 1.00 0.00 C ATOM 849 C LYS A 54 -8.304 -0.184 6.225 1.00 0.00 C ATOM 850 O LYS A 54 -8.450 0.834 6.902 1.00 0.00 O ATOM 851 CB LYS A 54 -9.041 0.115 3.864 1.00 0.00 C ATOM 852 CG LYS A 54 -9.659 1.486 4.147 1.00 0.00 C ATOM 853 CD LYS A 54 -10.805 1.742 3.167 1.00 0.00 C ATOM 854 CE LYS A 54 -11.245 3.204 3.264 1.00 0.00 C ATOM 855 NZ LYS A 54 -12.713 3.298 3.030 1.00 0.00 N ATOM 0 H LYS A 54 -7.555 -1.853 3.645 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.141 0.737 4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.739 0.050 2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.779 -0.669 4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.027 1.526 5.172 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -8.903 2.265 4.050 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.485 1.514 2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.644 1.083 3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -10.996 3.605 4.246 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.710 3.805 2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.012 4.292 3.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.938 2.931 2.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.215 2.737 3.747 1.00 0.00 H new ATOM 869 N SER A 55 -8.546 -1.408 6.697 1.00 0.00 N ATOM 870 CA SER A 55 -9.007 -1.616 8.070 1.00 0.00 C ATOM 871 C SER A 55 -8.051 -0.970 9.076 1.00 0.00 C ATOM 872 O SER A 55 -8.453 -0.588 10.175 1.00 0.00 O ATOM 873 CB SER A 55 -9.117 -3.112 8.373 1.00 0.00 C ATOM 874 OG SER A 55 -10.287 -3.349 9.144 1.00 0.00 O ATOM 0 H SER A 55 -8.432 -2.264 6.154 1.00 0.00 H new ATOM 0 HA SER A 55 -9.987 -1.149 8.164 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.158 -3.681 7.444 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.235 -3.451 8.916 1.00 0.00 H new ATOM 0 HG SER A 55 -10.362 -4.307 9.339 1.00 0.00 H new ATOM 880 N LYS A 56 -6.783 -0.848 8.686 1.00 0.00 N ATOM 881 CA LYS A 56 -5.781 -0.242 9.561 1.00 0.00 C ATOM 882 C LYS A 56 -6.165 1.196 9.897 1.00 0.00 C ATOM 883 O LYS A 56 -7.216 1.686 9.480 1.00 0.00 O ATOM 884 CB LYS A 56 -4.408 -0.247 8.886 1.00 0.00 C ATOM 885 CG LYS A 56 -3.884 -1.681 8.802 1.00 0.00 C ATOM 886 CD LYS A 56 -3.100 -2.015 10.073 1.00 0.00 C ATOM 887 CE LYS A 56 -2.944 -3.531 10.194 1.00 0.00 C ATOM 888 NZ LYS A 56 -2.786 -3.902 11.629 1.00 0.00 N ATOM 0 H LYS A 56 -6.428 -1.157 7.781 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.737 -0.829 10.478 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.481 0.184 7.887 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.712 0.373 9.450 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.715 -2.376 8.682 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.244 -1.795 7.927 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.120 -1.539 10.044 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.619 -1.622 10.947 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.815 -4.032 9.772 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.077 -3.865 9.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.680 -4.933 11.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.942 -3.435 12.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.626 -3.597 12.161 1.00 0.00 H new ATOM 902 N ASP A 57 -5.306 1.866 10.659 1.00 0.00 N ATOM 903 CA ASP A 57 -5.569 3.248 11.048 1.00 0.00 C ATOM 904 C ASP A 57 -4.754 4.212 10.192 1.00 0.00 C ATOM 905 O ASP A 57 -5.288 5.173 9.637 1.00 0.00 O ATOM 906 CB ASP A 57 -5.213 3.467 12.520 1.00 0.00 C ATOM 907 CG ASP A 57 -6.345 2.949 13.401 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.400 3.561 13.395 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.139 1.948 14.066 1.00 0.00 O ATOM 0 H ASP A 57 -4.432 1.481 11.016 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.631 3.441 10.897 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.285 2.949 12.761 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.046 4.527 12.711 1.00 0.00 H new ATOM 914 N TRP A 58 -3.454 3.948 10.093 1.00 0.00 N ATOM 915 CA TRP A 58 -2.577 4.806 9.302 1.00 0.00 C ATOM 916 C TRP A 58 -2.889 4.677 7.812 1.00 0.00 C ATOM 917 O TRP A 58 -2.670 5.608 7.038 1.00 0.00 O ATOM 918 CB TRP A 58 -1.102 4.469 9.551 1.00 0.00 C ATOM 919 CG TRP A 58 -0.812 3.038 9.207 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.961 1.988 10.048 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.303 2.490 7.957 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.573 0.832 9.393 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.161 1.089 8.099 1.00 0.00 C ATOM 924 CE3 TRP A 58 0.048 3.068 6.726 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.313 0.291 7.053 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.523 2.271 5.673 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.656 0.885 5.837 1.00 0.00 C ATOM 0 H TRP A 58 -2.990 3.159 10.543 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.758 5.834 9.614 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.469 5.126 8.954 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.855 4.653 10.597 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.323 2.043 11.064 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.589 -0.097 9.814 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.048 4.135 6.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.413 -0.776 7.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.788 2.728 4.731 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.023 0.277 5.023 1.00 0.00 H new ATOM 938 N VAL A 59 -3.413 3.519 7.419 1.00 0.00 N ATOM 939 CA VAL A 59 -3.762 3.291 6.020 1.00 0.00 C ATOM 940 C VAL A 59 -5.042 4.043 5.669 1.00 0.00 C ATOM 941 O VAL A 59 -5.221 4.497 4.539 1.00 0.00 O ATOM 942 CB VAL A 59 -3.961 1.796 5.761 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.206 1.555 4.268 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.704 1.042 6.195 1.00 0.00 C ATOM 0 H VAL A 59 -3.603 2.733 8.041 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.947 3.657 5.396 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.822 1.441 6.328 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.347 0.489 4.090 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.098 2.096 3.954 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.347 1.908 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.838 -0.024 6.013 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.848 1.402 5.624 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.528 1.210 7.258 1.00 0.00 H new ATOM 954 N LYS A 60 -5.929 4.169 6.651 1.00 0.00 N ATOM 955 CA LYS A 60 -7.192 4.868 6.440 1.00 0.00 C ATOM 956 C LYS A 60 -6.946 6.351 6.175 1.00 0.00 C ATOM 957 O LYS A 60 -7.547 6.943 5.279 1.00 0.00 O ATOM 958 CB LYS A 60 -8.092 4.724 7.668 1.00 0.00 C ATOM 959 CG LYS A 60 -9.538 5.042 7.283 1.00 0.00 C ATOM 960 CD LYS A 60 -10.404 5.088 8.544 1.00 0.00 C ATOM 961 CE LYS A 60 -11.865 4.834 8.169 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.140 3.370 8.204 1.00 0.00 N ATOM 0 H LYS A 60 -5.799 3.800 7.593 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.682 4.423 5.574 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.025 3.711 8.064 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.758 5.398 8.457 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.585 5.998 6.762 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.917 4.286 6.596 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.065 4.338 9.258 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.306 6.059 9.030 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.525 5.355 8.862 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.070 5.230 7.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.133 3.197 7.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.519 2.884 7.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.960 3.006 9.161 1.00 0.00 H new ATOM 976 N LYS A 61 -6.056 6.944 6.965 1.00 0.00 N ATOM 977 CA LYS A 61 -5.738 8.361 6.807 1.00 0.00 C ATOM 978 C LYS A 61 -5.143 8.624 5.429 1.00 0.00 C ATOM 979 O LYS A 61 -5.502 9.592 4.757 1.00 0.00 O ATOM 980 CB LYS A 61 -4.742 8.811 7.877 1.00 0.00 C ATOM 981 CG LYS A 61 -4.928 10.304 8.154 1.00 0.00 C ATOM 982 CD LYS A 61 -4.504 10.614 9.591 1.00 0.00 C ATOM 983 CE LYS A 61 -2.993 10.841 9.640 1.00 0.00 C ATOM 984 NZ LYS A 61 -2.616 11.389 10.974 1.00 0.00 N ATOM 0 H LYS A 61 -5.547 6.473 7.713 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.664 8.926 6.915 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.893 8.239 8.793 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.722 8.617 7.544 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.334 10.891 7.454 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.970 10.586 8.002 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.027 11.499 9.953 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -4.780 9.790 10.249 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -2.468 9.903 9.458 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -2.693 11.532 8.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -1.588 11.544 11.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -3.107 12.292 11.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -2.889 10.714 11.716 1.00 0.00 H new ATOM 998 N LEU A 62 -4.231 7.751 5.011 1.00 0.00 N ATOM 999 CA LEU A 62 -3.595 7.898 3.704 1.00 0.00 C ATOM 1000 C LEU A 62 -4.638 7.813 2.599 1.00 0.00 C ATOM 1001 O LEU A 62 -4.628 8.595 1.649 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.562 6.800 3.480 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.379 6.812 4.448 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.833 5.393 4.590 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.283 7.729 3.901 1.00 0.00 C ATOM 0 H LEU A 62 -3.918 6.944 5.550 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.104 8.871 3.680 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.061 5.834 3.553 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.179 6.885 2.463 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.704 7.178 5.422 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.011 5.395 5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.615 4.739 4.976 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.505 5.030 3.616 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.561 7.738 4.590 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.047 7.362 2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.675 8.740 3.793 1.00 0.00 H new ATOM 1017 N MET A 63 -5.542 6.847 2.740 1.00 0.00 N ATOM 1018 CA MET A 63 -6.607 6.648 1.753 1.00 0.00 C ATOM 1019 C MET A 63 -7.378 7.946 1.516 1.00 0.00 C ATOM 1020 O MET A 63 -7.810 8.235 0.401 1.00 0.00 O ATOM 1021 CB MET A 63 -7.584 5.575 2.233 1.00 0.00 C ATOM 1022 CG MET A 63 -7.006 4.187 1.938 1.00 0.00 C ATOM 1023 SD MET A 63 -8.345 3.040 1.530 1.00 0.00 S ATOM 1024 CE MET A 63 -7.626 2.387 0.005 1.00 0.00 C ATOM 0 H MET A 63 -5.561 6.192 3.522 1.00 0.00 H new ATOM 0 HA MET A 63 -6.140 6.331 0.821 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.765 5.685 3.302 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.545 5.694 1.733 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.300 4.246 1.110 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.453 3.822 2.803 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.410 1.936 -0.603 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.156 3.198 -0.552 1.00 0.00 H new ATOM 0 HE3 MET A 63 -6.877 1.633 0.249 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.535 8.724 2.581 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.248 9.994 2.485 1.00 0.00 C ATOM 1036 C GLN A 64 -7.291 11.113 2.078 1.00 0.00 C ATOM 1037 O GLN A 64 -7.682 12.070 1.409 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.891 10.353 3.826 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.812 11.560 3.645 1.00 0.00 C ATOM 1040 CD GLN A 64 -9.988 12.272 4.983 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -9.009 12.618 5.642 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.192 12.512 5.427 1.00 0.00 N ATOM 0 H GLN A 64 -7.183 8.502 3.512 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.025 9.885 1.729 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.458 9.504 4.208 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.119 10.578 4.562 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.391 12.245 2.909 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.780 11.238 3.263 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.004 12.225 4.880 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.321 12.987 6.321 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.033 10.981 2.491 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.024 11.986 2.169 1.00 0.00 C ATOM 1053 C GLN A 65 -4.634 11.910 0.696 1.00 0.00 C ATOM 1054 O GLN A 65 -4.318 12.922 0.071 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.776 11.778 3.027 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.939 12.515 4.362 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.164 13.828 4.324 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -3.218 14.560 3.336 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -2.438 14.174 5.353 1.00 0.00 N ATOM 0 H GLN A 65 -5.690 10.196 3.044 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.452 12.967 2.375 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.618 10.714 3.205 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.896 12.148 2.501 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.994 12.710 4.554 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.576 11.891 5.179 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -2.393 13.568 6.172 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.916 15.050 5.338 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.661 10.698 0.147 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.310 10.502 -1.254 1.00 0.00 C ATOM 1070 C LEU A 66 -5.554 10.118 -2.055 1.00 0.00 C ATOM 1071 O LEU A 66 -6.482 9.518 -1.512 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.265 9.394 -1.396 1.00 0.00 C ATOM 1073 CG LEU A 66 -2.159 9.406 -0.337 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.138 8.314 -0.653 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.464 10.771 -0.344 1.00 0.00 C ATOM 0 H LEU A 66 -4.919 9.847 0.646 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.898 11.436 -1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.772 8.430 -1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.805 9.474 -2.381 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.594 9.223 0.646 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.351 8.323 0.101 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.632 7.342 -0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.702 8.497 -1.635 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.676 10.782 0.409 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -1.029 10.953 -1.327 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -2.192 11.551 -0.119 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.598 10.447 -3.355 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.758 10.106 -4.193 1.00 0.00 C ATOM 1089 C PRO A 67 -6.751 8.635 -4.609 1.00 0.00 C ATOM 1090 O PRO A 67 -7.457 7.820 -4.022 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.591 11.044 -5.386 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.115 11.419 -5.456 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.512 11.161 -4.070 1.00 0.00 C ATOM 0 HA PRO A 67 -7.713 10.229 -3.681 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.909 10.556 -6.307 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.210 11.934 -5.267 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.603 10.826 -6.214 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.997 12.465 -5.737 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.606 10.558 -4.131 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.243 12.091 -3.569 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.934 8.305 -5.613 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.821 6.927 -6.099 1.00 0.00 C ATOM 1103 C VAL A 68 -4.849 6.905 -7.288 1.00 0.00 C ATOM 1104 O VAL A 68 -4.546 7.939 -7.881 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.232 6.363 -6.479 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.207 5.518 -7.766 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.750 5.480 -5.334 1.00 0.00 C ATOM 0 H VAL A 68 -5.341 8.973 -6.105 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.426 6.280 -5.316 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.883 7.220 -6.650 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.211 5.153 -7.981 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -6.858 6.131 -8.597 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.534 4.671 -7.632 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.732 5.085 -5.595 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.059 4.653 -5.171 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.828 6.074 -4.423 1.00 0.00 H new ATOM 1117 N THR A 69 -4.368 5.711 -7.622 1.00 0.00 N ATOM 1118 CA THR A 69 -3.435 5.562 -8.735 1.00 0.00 C ATOM 1119 C THR A 69 -4.119 5.911 -10.053 1.00 0.00 C ATOM 1120 O THR A 69 -5.201 5.409 -10.361 1.00 0.00 O ATOM 1121 CB THR A 69 -2.913 4.125 -8.808 1.00 0.00 C ATOM 1122 OG1 THR A 69 -3.903 3.239 -8.302 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.638 4.000 -7.973 1.00 0.00 C ATOM 0 H THR A 69 -4.605 4.841 -7.144 1.00 0.00 H new ATOM 0 HA THR A 69 -2.600 6.242 -8.568 1.00 0.00 H new ATOM 0 HB THR A 69 -2.691 3.870 -9.844 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.161 2.603 -9.001 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.267 2.976 -8.026 1.00 0.00 H new ATOM 0 HG22 THR A 69 -0.880 4.681 -8.361 1.00 0.00 H new ATOM 0 HG23 THR A 69 -1.856 4.254 -6.936 1.00 0.00 H new