USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 461 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 14 LYS NZ :NH3+ -125:sc= -0.0412 (180deg=-1.75!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.391 K(o=-0.39,f=-1) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.85 K(o=-1.8,f=-3) USER MOD Single : A 29 TYR OH : rot 30:sc= -0.103 USER MOD Single : A 30 ASN : amide:sc= -0.0329 K(o=-0.033,f=-2!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.373 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 138:sc= -0.0167 (180deg=-0.294) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 44 GLN : amide:sc= -2.04! K(o=-2!,f=-2.6) USER MOD Single : A 45 THR OG1 : rot -69:sc= 0.41 USER MOD Single : A 46 HIS : no HD1:sc=-0.00282 X(o=-0.0028,f=-0.0028) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.275 K(o=-0.27,f=-2.3!) USER MOD Single : A 53 CYS SG : rot 75:sc= -3.26! USER MOD Single : A 54 ASN :FLIP amide:sc= -0.135 F(o=-1.5!,f=-0.14) USER MOD Single : A 58 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 8.498 6.228 -2.312 1.00 0.00 N ATOM 175 CA LEU A 12 7.732 7.152 -1.430 1.00 0.00 C ATOM 176 C LEU A 12 8.368 7.181 -0.026 1.00 0.00 C ATOM 177 O LEU A 12 8.950 6.207 0.406 1.00 0.00 O ATOM 178 CB LEU A 12 6.285 6.651 -1.333 1.00 0.00 C ATOM 179 CG LEU A 12 5.773 6.259 -2.726 1.00 0.00 C ATOM 180 CD1 LEU A 12 4.266 6.002 -2.657 1.00 0.00 C ATOM 181 CD2 LEU A 12 6.048 7.390 -3.725 1.00 0.00 C ATOM 0 HA LEU A 12 7.750 8.160 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.232 5.794 -0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.650 7.428 -0.908 1.00 0.00 H new ATOM 0 HG LEU A 12 6.289 5.357 -3.055 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.899 5.723 -3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.067 5.193 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.758 6.906 -2.323 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.681 7.102 -4.710 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.538 8.296 -3.398 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.121 7.576 -3.777 1.00 0.00 H new ATOM 193 N PRO A 13 8.253 8.283 0.689 1.00 0.00 N ATOM 194 CA PRO A 13 8.823 8.410 2.063 1.00 0.00 C ATOM 195 C PRO A 13 8.633 7.148 2.917 1.00 0.00 C ATOM 196 O PRO A 13 7.685 6.405 2.753 1.00 0.00 O ATOM 197 CB PRO A 13 8.031 9.578 2.666 1.00 0.00 C ATOM 198 CG PRO A 13 7.666 10.448 1.503 1.00 0.00 C ATOM 199 CD PRO A 13 7.585 9.533 0.268 1.00 0.00 C ATOM 0 HA PRO A 13 9.902 8.564 2.033 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.141 9.223 3.187 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.630 10.125 3.394 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.712 10.946 1.678 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.412 11.229 1.356 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.551 9.351 -0.024 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.085 9.980 -0.591 1.00 0.00 H new ATOM 207 N LYS A 14 9.536 6.913 3.830 1.00 0.00 N ATOM 208 CA LYS A 14 9.435 5.716 4.710 1.00 0.00 C ATOM 209 C LYS A 14 8.144 5.785 5.527 1.00 0.00 C ATOM 210 O LYS A 14 7.461 4.797 5.710 1.00 0.00 O ATOM 211 CB LYS A 14 10.633 5.686 5.665 1.00 0.00 C ATOM 212 CG LYS A 14 10.601 4.404 6.500 1.00 0.00 C ATOM 213 CD LYS A 14 11.840 4.354 7.399 1.00 0.00 C ATOM 214 CE LYS A 14 11.829 3.061 8.214 1.00 0.00 C ATOM 215 NZ LYS A 14 10.706 3.102 9.193 1.00 0.00 N ATOM 0 H LYS A 14 10.347 7.506 4.005 1.00 0.00 H new ATOM 0 HA LYS A 14 9.429 4.816 4.095 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.563 5.738 5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.609 6.557 6.319 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.696 4.374 7.107 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.576 3.532 5.847 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.744 4.406 6.793 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.853 5.216 8.066 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.718 2.202 7.552 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.778 2.940 8.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.075 2.940 10.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.244 4.033 9.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.014 2.362 8.959 1.00 0.00 H new ATOM 229 N GLU A 15 7.806 6.941 6.028 1.00 0.00 N ATOM 230 CA GLU A 15 6.563 7.062 6.838 1.00 0.00 C ATOM 231 C GLU A 15 5.365 6.605 6.002 1.00 0.00 C ATOM 232 O GLU A 15 4.557 5.811 6.443 1.00 0.00 O ATOM 233 CB GLU A 15 6.369 8.524 7.244 1.00 0.00 C ATOM 234 CG GLU A 15 7.476 8.934 8.217 1.00 0.00 C ATOM 235 CD GLU A 15 7.351 10.426 8.532 1.00 0.00 C ATOM 236 OE1 GLU A 15 6.418 11.039 8.040 1.00 0.00 O ATOM 237 OE2 GLU A 15 8.194 10.929 9.257 1.00 0.00 O ATOM 0 H GLU A 15 8.336 7.805 5.912 1.00 0.00 H new ATOM 0 HA GLU A 15 6.643 6.440 7.729 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.390 9.164 6.362 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.393 8.657 7.710 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.403 8.350 9.135 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.453 8.724 7.782 1.00 0.00 H new ATOM 244 N SER A 16 5.249 7.092 4.797 1.00 0.00 N ATOM 245 CA SER A 16 4.106 6.676 3.934 1.00 0.00 C ATOM 246 C SER A 16 4.186 5.170 3.675 1.00 0.00 C ATOM 247 O SER A 16 3.196 4.466 3.726 1.00 0.00 O ATOM 248 CB SER A 16 4.179 7.425 2.604 1.00 0.00 C ATOM 249 OG SER A 16 4.082 8.823 2.845 1.00 0.00 O ATOM 0 H SER A 16 5.894 7.758 4.373 1.00 0.00 H new ATOM 0 HA SER A 16 3.166 6.909 4.434 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.116 7.196 2.096 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.372 7.101 1.946 1.00 0.00 H new ATOM 0 HG SER A 16 4.130 9.306 1.994 1.00 0.00 H new ATOM 255 N VAL A 17 5.360 4.672 3.400 1.00 0.00 N ATOM 256 CA VAL A 17 5.515 3.214 3.135 1.00 0.00 C ATOM 257 C VAL A 17 5.160 2.421 4.395 1.00 0.00 C ATOM 258 O VAL A 17 4.475 1.422 4.337 1.00 0.00 O ATOM 259 CB VAL A 17 6.966 2.926 2.741 1.00 0.00 C ATOM 260 CG1 VAL A 17 7.182 1.415 2.624 1.00 0.00 C ATOM 261 CG2 VAL A 17 7.264 3.589 1.394 1.00 0.00 C ATOM 0 H VAL A 17 6.222 5.215 3.347 1.00 0.00 H new ATOM 0 HA VAL A 17 4.849 2.917 2.325 1.00 0.00 H new ATOM 0 HB VAL A 17 7.634 3.325 3.504 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.216 1.216 2.343 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.969 0.942 3.582 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.515 1.010 1.863 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.297 3.387 1.109 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.593 3.188 0.635 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.115 4.666 1.478 1.00 0.00 H new ATOM 271 N GLN A 18 5.626 2.857 5.531 1.00 0.00 N ATOM 272 CA GLN A 18 5.322 2.126 6.792 1.00 0.00 C ATOM 273 C GLN A 18 3.813 2.125 7.046 1.00 0.00 C ATOM 274 O GLN A 18 3.232 1.111 7.380 1.00 0.00 O ATOM 275 CB GLN A 18 6.030 2.816 7.960 1.00 0.00 C ATOM 276 CG GLN A 18 7.532 2.546 7.879 1.00 0.00 C ATOM 277 CD GLN A 18 7.807 1.088 8.249 1.00 0.00 C ATOM 278 OE1 GLN A 18 7.781 0.218 7.401 1.00 0.00 O ATOM 279 NE2 GLN A 18 8.066 0.782 9.491 1.00 0.00 N ATOM 0 H GLN A 18 6.205 3.689 5.641 1.00 0.00 H new ATOM 0 HA GLN A 18 5.671 1.097 6.702 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.841 3.889 7.931 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.634 2.448 8.907 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.896 2.752 6.872 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.069 3.212 8.555 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.088 1.513 10.202 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.247 -0.188 9.750 1.00 0.00 H new ATOM 288 N ILE A 19 3.171 3.252 6.901 1.00 0.00 N ATOM 289 CA ILE A 19 1.700 3.301 7.147 1.00 0.00 C ATOM 290 C ILE A 19 0.978 2.422 6.124 1.00 0.00 C ATOM 291 O ILE A 19 0.110 1.641 6.464 1.00 0.00 O ATOM 292 CB ILE A 19 1.217 4.745 6.999 1.00 0.00 C ATOM 293 CG1 ILE A 19 1.809 5.596 8.123 1.00 0.00 C ATOM 294 CG2 ILE A 19 -0.312 4.788 7.082 1.00 0.00 C ATOM 295 CD1 ILE A 19 1.562 7.075 7.824 1.00 0.00 C ATOM 0 H ILE A 19 3.597 4.136 6.625 1.00 0.00 H new ATOM 0 HA ILE A 19 1.486 2.937 8.152 1.00 0.00 H new ATOM 0 HB ILE A 19 1.539 5.136 6.034 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.355 5.326 9.076 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.878 5.406 8.214 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.653 5.818 6.976 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.737 4.181 6.283 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.635 4.396 8.046 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.983 7.683 8.624 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.037 7.339 6.879 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.490 7.258 7.755 1.00 0.00 H new ATOM 307 N LEU A 20 1.326 2.548 4.876 1.00 0.00 N ATOM 308 CA LEU A 20 0.660 1.726 3.828 1.00 0.00 C ATOM 309 C LEU A 20 1.013 0.252 4.029 1.00 0.00 C ATOM 310 O LEU A 20 0.179 -0.623 3.900 1.00 0.00 O ATOM 311 CB LEU A 20 1.135 2.185 2.450 1.00 0.00 C ATOM 312 CG LEU A 20 0.632 3.609 2.173 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.271 4.125 0.880 1.00 0.00 C ATOM 314 CD2 LEU A 20 -0.907 3.622 2.042 1.00 0.00 C ATOM 0 H LEU A 20 2.045 3.186 4.535 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.421 1.848 3.901 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.224 2.159 2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.767 1.504 1.683 1.00 0.00 H new ATOM 0 HG LEU A 20 0.912 4.256 3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.918 5.136 0.678 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.356 4.135 0.989 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.995 3.472 0.052 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.247 4.639 1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.208 2.974 1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.354 3.262 2.969 1.00 0.00 H new ATOM 326 N ARG A 21 2.248 -0.028 4.342 1.00 0.00 N ATOM 327 CA ARG A 21 2.669 -1.442 4.549 1.00 0.00 C ATOM 328 C ARG A 21 1.901 -2.031 5.733 1.00 0.00 C ATOM 329 O ARG A 21 1.476 -3.168 5.703 1.00 0.00 O ATOM 330 CB ARG A 21 4.173 -1.491 4.832 1.00 0.00 C ATOM 331 CG ARG A 21 4.631 -2.946 4.946 1.00 0.00 C ATOM 332 CD ARG A 21 6.134 -2.985 5.225 1.00 0.00 C ATOM 333 NE ARG A 21 6.615 -4.397 5.179 1.00 0.00 N ATOM 334 CZ ARG A 21 6.544 -5.153 6.242 1.00 0.00 C ATOM 335 NH1 ARG A 21 6.038 -4.683 7.349 1.00 0.00 N ATOM 336 NH2 ARG A 21 6.976 -6.384 6.195 1.00 0.00 N ATOM 0 H ARG A 21 2.987 0.665 4.464 1.00 0.00 H new ATOM 0 HA ARG A 21 2.453 -2.023 3.653 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.719 -0.990 4.033 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.396 -0.956 5.755 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.088 -3.448 5.747 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.407 -3.483 4.024 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.667 -2.384 4.488 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.344 -2.550 6.202 1.00 0.00 H new ATOM 0 HE ARG A 21 7.001 -4.774 4.313 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.696 -3.723 7.386 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.984 -5.276 8.177 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.368 -6.754 5.329 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.921 -6.976 7.024 1.00 0.00 H new ATOM 350 N ASP A 22 1.722 -1.269 6.778 1.00 0.00 N ATOM 351 CA ASP A 22 0.986 -1.793 7.962 1.00 0.00 C ATOM 352 C ASP A 22 -0.424 -2.208 7.536 1.00 0.00 C ATOM 353 O ASP A 22 -0.895 -3.277 7.873 1.00 0.00 O ATOM 354 CB ASP A 22 0.883 -0.694 9.022 1.00 0.00 C ATOM 355 CG ASP A 22 2.258 -0.462 9.649 1.00 0.00 C ATOM 356 OD1 ASP A 22 3.122 -1.301 9.460 1.00 0.00 O ATOM 357 OD2 ASP A 22 2.423 0.553 10.305 1.00 0.00 O ATOM 0 H ASP A 22 2.053 -0.308 6.862 1.00 0.00 H new ATOM 0 HA ASP A 22 1.518 -2.652 8.371 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.517 0.228 8.571 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.165 -0.981 9.790 1.00 0.00 H new ATOM 362 N TRP A 23 -1.099 -1.375 6.794 1.00 0.00 N ATOM 363 CA TRP A 23 -2.474 -1.730 6.344 1.00 0.00 C ATOM 364 C TRP A 23 -2.410 -2.995 5.482 1.00 0.00 C ATOM 365 O TRP A 23 -3.174 -3.921 5.663 1.00 0.00 O ATOM 366 CB TRP A 23 -3.050 -0.573 5.521 1.00 0.00 C ATOM 367 CG TRP A 23 -4.362 -0.980 4.930 1.00 0.00 C ATOM 368 CD1 TRP A 23 -4.535 -1.451 3.675 1.00 0.00 C ATOM 369 CD2 TRP A 23 -5.682 -0.955 5.545 1.00 0.00 C ATOM 370 NE1 TRP A 23 -5.878 -1.720 3.480 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.626 -1.428 4.603 1.00 0.00 C ATOM 372 CE3 TRP A 23 -6.149 -0.569 6.815 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -7.984 -1.520 4.911 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -7.515 -0.659 7.127 1.00 0.00 C ATOM 375 CH2 TRP A 23 -8.431 -1.132 6.176 1.00 0.00 C ATOM 0 H TRP A 23 -0.759 -0.466 6.480 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.112 -1.912 7.209 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.182 0.305 6.153 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.354 -0.295 4.729 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.753 -1.594 2.944 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.268 -2.089 2.613 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.453 -0.201 7.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.684 -1.889 4.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.863 -0.362 8.105 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.481 -1.196 6.422 1.00 0.00 H new ATOM 386 N LEU A 24 -1.500 -3.039 4.551 1.00 0.00 N ATOM 387 CA LEU A 24 -1.379 -4.239 3.678 1.00 0.00 C ATOM 388 C LEU A 24 -1.004 -5.449 4.535 1.00 0.00 C ATOM 389 O LEU A 24 -1.514 -6.538 4.352 1.00 0.00 O ATOM 390 CB LEU A 24 -0.286 -3.991 2.629 1.00 0.00 C ATOM 391 CG LEU A 24 -0.130 -5.212 1.711 1.00 0.00 C ATOM 392 CD1 LEU A 24 -1.459 -5.514 0.997 1.00 0.00 C ATOM 393 CD2 LEU A 24 0.955 -4.910 0.671 1.00 0.00 C ATOM 0 H LEU A 24 -0.832 -2.293 4.356 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.328 -4.430 3.176 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.537 -3.112 2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.661 -3.780 3.126 1.00 0.00 H new ATOM 0 HG LEU A 24 0.151 -6.081 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.335 -6.382 0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.231 -5.722 1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.754 -4.653 0.397 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.076 -5.770 0.012 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.663 -4.040 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.898 -4.706 1.178 1.00 0.00 H new ATOM 405 N TYR A 25 -0.112 -5.264 5.466 1.00 0.00 N ATOM 406 CA TYR A 25 0.311 -6.394 6.338 1.00 0.00 C ATOM 407 C TYR A 25 -0.904 -6.940 7.093 1.00 0.00 C ATOM 408 O TYR A 25 -1.128 -8.132 7.150 1.00 0.00 O ATOM 409 CB TYR A 25 1.348 -5.888 7.341 1.00 0.00 C ATOM 410 CG TYR A 25 1.765 -7.014 8.251 1.00 0.00 C ATOM 411 CD1 TYR A 25 2.808 -7.864 7.871 1.00 0.00 C ATOM 412 CD2 TYR A 25 1.111 -7.207 9.475 1.00 0.00 C ATOM 413 CE1 TYR A 25 3.201 -8.910 8.714 1.00 0.00 C ATOM 414 CE2 TYR A 25 1.504 -8.253 10.318 1.00 0.00 C ATOM 415 CZ TYR A 25 2.548 -9.104 9.938 1.00 0.00 C ATOM 416 OH TYR A 25 2.935 -10.136 10.770 1.00 0.00 O ATOM 0 H TYR A 25 0.345 -4.373 5.662 1.00 0.00 H new ATOM 0 HA TYR A 25 0.743 -7.188 5.728 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.216 -5.493 6.813 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.932 -5.069 7.927 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.310 -7.714 6.927 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.305 -6.550 9.767 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.007 -9.567 8.421 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.001 -8.403 11.262 1.00 0.00 H new ATOM 0 HH TYR A 25 2.381 -10.130 11.578 1.00 0.00 H new ATOM 426 N GLU A 26 -1.691 -6.076 7.675 1.00 0.00 N ATOM 427 CA GLU A 26 -2.891 -6.544 8.426 1.00 0.00 C ATOM 428 C GLU A 26 -3.898 -7.156 7.450 1.00 0.00 C ATOM 429 O GLU A 26 -4.547 -8.139 7.750 1.00 0.00 O ATOM 430 CB GLU A 26 -3.531 -5.356 9.148 1.00 0.00 C ATOM 431 CG GLU A 26 -2.560 -4.818 10.202 1.00 0.00 C ATOM 432 CD GLU A 26 -2.352 -5.867 11.296 1.00 0.00 C ATOM 433 OE1 GLU A 26 -3.187 -6.752 11.405 1.00 0.00 O ATOM 434 OE2 GLU A 26 -1.363 -5.771 12.003 1.00 0.00 O ATOM 0 H GLU A 26 -1.555 -5.065 7.663 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.595 -7.297 9.157 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.779 -4.572 8.432 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.464 -5.663 9.620 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.606 -4.569 9.738 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.953 -3.899 10.636 1.00 0.00 H new ATOM 441 N HIS A 27 -4.030 -6.582 6.282 1.00 0.00 N ATOM 442 CA HIS A 27 -4.990 -7.121 5.269 1.00 0.00 C ATOM 443 C HIS A 27 -4.219 -7.914 4.214 1.00 0.00 C ATOM 444 O HIS A 27 -4.674 -8.093 3.101 1.00 0.00 O ATOM 445 CB HIS A 27 -5.725 -5.960 4.600 1.00 0.00 C ATOM 446 CG HIS A 27 -6.563 -5.247 5.625 1.00 0.00 C ATOM 447 ND1 HIS A 27 -7.795 -5.728 6.036 1.00 0.00 N ATOM 448 CD2 HIS A 27 -6.356 -4.089 6.333 1.00 0.00 C ATOM 449 CE1 HIS A 27 -8.279 -4.872 6.954 1.00 0.00 C ATOM 450 NE2 HIS A 27 -7.442 -3.854 7.171 1.00 0.00 N ATOM 0 H HIS A 27 -3.510 -5.757 5.983 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.712 -7.774 5.759 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.009 -5.269 4.154 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.355 -6.331 3.792 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.484 -3.457 6.252 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.228 -4.993 7.454 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.571 -3.072 7.813 1.00 0.00 H new ATOM 458 N ARG A 28 -3.058 -8.401 4.557 1.00 0.00 N ATOM 459 CA ARG A 28 -2.258 -9.190 3.577 1.00 0.00 C ATOM 460 C ARG A 28 -3.147 -10.277 2.970 1.00 0.00 C ATOM 461 O ARG A 28 -2.913 -10.746 1.873 1.00 0.00 O ATOM 462 CB ARG A 28 -1.063 -9.829 4.298 1.00 0.00 C ATOM 463 CG ARG A 28 -1.562 -10.745 5.422 1.00 0.00 C ATOM 464 CD ARG A 28 -0.366 -11.356 6.157 1.00 0.00 C ATOM 465 NE ARG A 28 -0.854 -12.236 7.257 1.00 0.00 N ATOM 466 CZ ARG A 28 0.002 -12.835 8.039 1.00 0.00 C ATOM 467 NH1 ARG A 28 1.282 -12.663 7.857 1.00 0.00 N ATOM 468 NH2 ARG A 28 -0.423 -13.604 9.004 1.00 0.00 N ATOM 0 H ARG A 28 -2.628 -8.287 5.475 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.889 -8.540 2.783 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.463 -10.401 3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.417 -9.053 4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.179 -10.178 6.119 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.190 -11.535 5.009 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.246 -11.931 5.462 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.267 -10.567 6.562 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.855 -12.370 7.398 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.614 -12.060 7.104 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.951 -13.131 8.468 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.424 -13.737 9.147 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.246 -14.072 9.615 1.00 0.00 H new ATOM 482 N TYR A 29 -4.165 -10.677 3.678 1.00 0.00 N ATOM 483 CA TYR A 29 -5.078 -11.728 3.153 1.00 0.00 C ATOM 484 C TYR A 29 -6.007 -11.122 2.098 1.00 0.00 C ATOM 485 O TYR A 29 -5.652 -10.989 0.943 1.00 0.00 O ATOM 486 CB TYR A 29 -5.913 -12.298 4.299 1.00 0.00 C ATOM 487 CG TYR A 29 -5.004 -12.992 5.282 1.00 0.00 C ATOM 488 CD1 TYR A 29 -4.512 -14.271 4.995 1.00 0.00 C ATOM 489 CD2 TYR A 29 -4.653 -12.360 6.482 1.00 0.00 C ATOM 490 CE1 TYR A 29 -3.669 -14.916 5.905 1.00 0.00 C ATOM 491 CE2 TYR A 29 -3.809 -13.006 7.392 1.00 0.00 C ATOM 492 CZ TYR A 29 -3.317 -14.284 7.103 1.00 0.00 C ATOM 493 OH TYR A 29 -2.489 -14.920 8.003 1.00 0.00 O ATOM 0 H TYR A 29 -4.405 -10.319 4.603 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.488 -12.525 2.701 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -6.462 -11.499 4.796 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.652 -13.000 3.912 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.784 -14.759 4.071 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.034 -11.374 6.705 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.289 -15.902 5.683 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.537 -12.519 8.317 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.879 -15.517 7.521 1.00 0.00 H new ATOM 503 N ASN A 30 -7.201 -10.763 2.488 1.00 0.00 N ATOM 504 CA ASN A 30 -8.163 -10.176 1.513 1.00 0.00 C ATOM 505 C ASN A 30 -7.865 -8.689 1.307 1.00 0.00 C ATOM 506 O ASN A 30 -8.035 -7.880 2.198 1.00 0.00 O ATOM 507 CB ASN A 30 -9.586 -10.336 2.047 1.00 0.00 C ATOM 508 CG ASN A 30 -9.998 -11.807 1.972 1.00 0.00 C ATOM 509 OD1 ASN A 30 -9.387 -12.586 1.269 1.00 0.00 O ATOM 510 ND2 ASN A 30 -11.018 -12.221 2.672 1.00 0.00 N ATOM 0 H ASN A 30 -7.551 -10.852 3.442 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.063 -10.695 0.560 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.641 -9.984 3.077 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.275 -9.724 1.465 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.303 -13.200 2.629 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.531 -11.566 3.262 1.00 0.00 H new ATOM 517 N ALA A 31 -7.431 -8.330 0.132 1.00 0.00 N ATOM 518 CA ALA A 31 -7.127 -6.901 -0.160 1.00 0.00 C ATOM 519 C ALA A 31 -7.214 -6.678 -1.671 1.00 0.00 C ATOM 520 O ALA A 31 -6.221 -6.717 -2.370 1.00 0.00 O ATOM 521 CB ALA A 31 -5.715 -6.568 0.322 1.00 0.00 C ATOM 0 H ALA A 31 -7.272 -8.971 -0.646 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.842 -6.259 0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.494 -5.522 0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.647 -6.740 1.396 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.995 -7.204 -0.194 1.00 0.00 H new ATOM 527 N TYR A 32 -8.399 -6.456 -2.184 1.00 0.00 N ATOM 528 CA TYR A 32 -8.559 -6.242 -3.656 1.00 0.00 C ATOM 529 C TYR A 32 -8.618 -4.735 -3.956 1.00 0.00 C ATOM 530 O TYR A 32 -9.043 -3.955 -3.126 1.00 0.00 O ATOM 531 CB TYR A 32 -9.860 -6.916 -4.118 1.00 0.00 C ATOM 532 CG TYR A 32 -10.936 -6.722 -3.073 1.00 0.00 C ATOM 533 CD1 TYR A 32 -10.991 -7.567 -1.957 1.00 0.00 C ATOM 534 CD2 TYR A 32 -11.882 -5.700 -3.223 1.00 0.00 C ATOM 535 CE1 TYR A 32 -11.992 -7.390 -0.992 1.00 0.00 C ATOM 536 CE2 TYR A 32 -12.882 -5.524 -2.258 1.00 0.00 C ATOM 537 CZ TYR A 32 -12.935 -6.368 -1.143 1.00 0.00 C ATOM 538 OH TYR A 32 -13.922 -6.195 -0.192 1.00 0.00 O ATOM 0 H TYR A 32 -9.264 -6.414 -1.646 1.00 0.00 H new ATOM 0 HA TYR A 32 -7.712 -6.676 -4.187 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -10.183 -6.491 -5.069 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.690 -7.980 -4.285 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -10.262 -8.355 -1.840 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -11.840 -5.048 -4.083 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -12.035 -8.042 -0.132 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -13.612 -4.737 -2.375 1.00 0.00 H new ATOM 0 HH TYR A 32 -14.494 -5.441 -0.447 1.00 0.00 H new ATOM 548 N PRO A 33 -8.200 -4.324 -5.132 1.00 0.00 N ATOM 549 CA PRO A 33 -8.219 -2.883 -5.524 1.00 0.00 C ATOM 550 C PRO A 33 -9.650 -2.343 -5.645 1.00 0.00 C ATOM 551 O PRO A 33 -10.471 -2.884 -6.359 1.00 0.00 O ATOM 552 CB PRO A 33 -7.498 -2.858 -6.887 1.00 0.00 C ATOM 553 CG PRO A 33 -7.635 -4.247 -7.427 1.00 0.00 C ATOM 554 CD PRO A 33 -7.670 -5.176 -6.211 1.00 0.00 C ATOM 0 HA PRO A 33 -7.738 -2.249 -4.780 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.950 -2.128 -7.558 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.450 -2.581 -6.773 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.545 -4.346 -8.019 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -6.800 -4.494 -8.082 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.309 -6.042 -6.387 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.677 -5.556 -5.969 1.00 0.00 H new ATOM 562 N SER A 34 -9.951 -1.279 -4.953 1.00 0.00 N ATOM 563 CA SER A 34 -11.323 -0.701 -5.027 1.00 0.00 C ATOM 564 C SER A 34 -11.290 0.762 -4.584 1.00 0.00 C ATOM 565 O SER A 34 -10.359 1.205 -3.938 1.00 0.00 O ATOM 566 CB SER A 34 -12.263 -1.488 -4.111 1.00 0.00 C ATOM 567 OG SER A 34 -12.126 -1.014 -2.778 1.00 0.00 O ATOM 0 H SER A 34 -9.305 -0.784 -4.338 1.00 0.00 H new ATOM 0 HA SER A 34 -11.682 -0.761 -6.054 1.00 0.00 H new ATOM 0 HB2 SER A 34 -13.294 -1.375 -4.445 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.028 -2.551 -4.157 1.00 0.00 H new ATOM 0 HG SER A 34 -12.728 -1.515 -2.189 1.00 0.00 H new ATOM 573 N GLU A 35 -12.301 1.514 -4.917 1.00 0.00 N ATOM 574 CA GLU A 35 -12.333 2.946 -4.513 1.00 0.00 C ATOM 575 C GLU A 35 -12.422 3.044 -2.989 1.00 0.00 C ATOM 576 O GLU A 35 -11.853 3.928 -2.379 1.00 0.00 O ATOM 577 CB GLU A 35 -13.553 3.625 -5.141 1.00 0.00 C ATOM 578 CG GLU A 35 -13.386 3.666 -6.663 1.00 0.00 C ATOM 579 CD GLU A 35 -12.263 4.638 -7.031 1.00 0.00 C ATOM 580 OE1 GLU A 35 -11.809 5.350 -6.149 1.00 0.00 O ATOM 581 OE2 GLU A 35 -11.883 4.662 -8.189 1.00 0.00 O ATOM 0 H GLU A 35 -13.109 1.197 -5.453 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.425 3.441 -4.856 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -14.461 3.082 -4.878 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.662 4.636 -4.749 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -13.156 2.670 -7.041 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.319 3.978 -7.133 1.00 0.00 H new ATOM 588 N GLN A 36 -13.133 2.143 -2.368 1.00 0.00 N ATOM 589 CA GLN A 36 -13.260 2.188 -0.884 1.00 0.00 C ATOM 590 C GLN A 36 -11.887 1.979 -0.240 1.00 0.00 C ATOM 591 O GLN A 36 -11.504 2.687 0.670 1.00 0.00 O ATOM 592 CB GLN A 36 -14.212 1.080 -0.428 1.00 0.00 C ATOM 593 CG GLN A 36 -14.380 1.135 1.092 1.00 0.00 C ATOM 594 CD GLN A 36 -15.417 0.096 1.525 1.00 0.00 C ATOM 595 OE1 GLN A 36 -15.239 -1.086 1.299 1.00 0.00 O ATOM 596 NE2 GLN A 36 -16.497 0.488 2.141 1.00 0.00 N ATOM 0 H GLN A 36 -13.631 1.378 -2.824 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.652 3.159 -0.582 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -15.180 1.197 -0.915 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -13.821 0.107 -0.725 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -13.426 0.940 1.582 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -14.697 2.132 1.398 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -16.645 1.479 2.330 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -17.194 -0.197 2.434 1.00 0.00 H new ATOM 605 N GLU A 37 -11.142 1.011 -0.699 1.00 0.00 N ATOM 606 CA GLU A 37 -9.796 0.761 -0.107 1.00 0.00 C ATOM 607 C GLU A 37 -8.865 1.925 -0.448 1.00 0.00 C ATOM 608 O GLU A 37 -8.130 2.412 0.388 1.00 0.00 O ATOM 609 CB GLU A 37 -9.227 -0.536 -0.681 1.00 0.00 C ATOM 610 CG GLU A 37 -7.886 -0.849 -0.016 1.00 0.00 C ATOM 611 CD GLU A 37 -7.354 -2.178 -0.555 1.00 0.00 C ATOM 612 OE1 GLU A 37 -8.128 -2.898 -1.164 1.00 0.00 O ATOM 613 OE2 GLU A 37 -6.183 -2.452 -0.351 1.00 0.00 O ATOM 0 H GLU A 37 -11.406 0.383 -1.458 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.882 0.674 0.976 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.926 -1.356 -0.516 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -9.096 -0.441 -1.759 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.172 -0.050 -0.216 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.007 -0.904 1.066 1.00 0.00 H new ATOM 620 N LYS A 38 -8.895 2.382 -1.669 1.00 0.00 N ATOM 621 CA LYS A 38 -8.016 3.518 -2.063 1.00 0.00 C ATOM 622 C LYS A 38 -8.403 4.760 -1.260 1.00 0.00 C ATOM 623 O LYS A 38 -7.559 5.500 -0.795 1.00 0.00 O ATOM 624 CB LYS A 38 -8.197 3.805 -3.553 1.00 0.00 C ATOM 625 CG LYS A 38 -7.590 2.666 -4.372 1.00 0.00 C ATOM 626 CD LYS A 38 -7.819 2.936 -5.859 1.00 0.00 C ATOM 627 CE LYS A 38 -7.101 1.875 -6.694 1.00 0.00 C ATOM 628 NZ LYS A 38 -7.693 0.535 -6.418 1.00 0.00 N ATOM 0 H LYS A 38 -9.491 2.017 -2.412 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.976 3.261 -1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.256 3.910 -3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.718 4.749 -3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.523 2.583 -4.166 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.044 1.717 -4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.886 2.925 -6.080 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.450 3.928 -6.119 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.190 2.111 -7.754 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -6.037 1.870 -6.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.796 0.010 -7.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.070 0.006 -5.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.627 0.652 -5.976 1.00 0.00 H new ATOM 642 N ALA A 39 -9.675 4.998 -1.102 1.00 0.00 N ATOM 643 CA ALA A 39 -10.121 6.195 -0.337 1.00 0.00 C ATOM 644 C ALA A 39 -9.661 6.088 1.119 1.00 0.00 C ATOM 645 O ALA A 39 -9.210 7.051 1.709 1.00 0.00 O ATOM 646 CB ALA A 39 -11.649 6.280 -0.382 1.00 0.00 C ATOM 0 H ALA A 39 -10.426 4.414 -1.470 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.686 7.089 -0.783 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.981 7.155 0.177 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.978 6.364 -1.418 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -12.077 5.381 0.063 1.00 0.00 H new ATOM 652 N LEU A 40 -9.773 4.929 1.708 1.00 0.00 N ATOM 653 CA LEU A 40 -9.344 4.770 3.128 1.00 0.00 C ATOM 654 C LEU A 40 -7.835 5.034 3.232 1.00 0.00 C ATOM 655 O LEU A 40 -7.370 5.729 4.114 1.00 0.00 O ATOM 656 CB LEU A 40 -9.662 3.334 3.576 1.00 0.00 C ATOM 657 CG LEU A 40 -9.804 3.262 5.103 1.00 0.00 C ATOM 658 CD1 LEU A 40 -10.216 1.842 5.503 1.00 0.00 C ATOM 659 CD2 LEU A 40 -8.473 3.627 5.782 1.00 0.00 C ATOM 0 H LEU A 40 -10.142 4.086 1.269 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.871 5.478 3.768 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.584 2.996 3.103 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.870 2.661 3.247 1.00 0.00 H new ATOM 0 HG LEU A 40 -10.565 3.972 5.426 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -10.318 1.785 6.587 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -11.169 1.594 5.035 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.455 1.136 5.173 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.589 3.571 6.864 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.699 2.929 5.464 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.186 4.640 5.499 1.00 0.00 H new ATOM 671 N LEU A 41 -7.071 4.485 2.329 1.00 0.00 N ATOM 672 CA LEU A 41 -5.596 4.693 2.361 1.00 0.00 C ATOM 673 C LEU A 41 -5.279 6.175 2.137 1.00 0.00 C ATOM 674 O LEU A 41 -4.404 6.734 2.767 1.00 0.00 O ATOM 675 CB LEU A 41 -4.945 3.857 1.258 1.00 0.00 C ATOM 676 CG LEU A 41 -5.101 2.362 1.578 1.00 0.00 C ATOM 677 CD1 LEU A 41 -4.665 1.541 0.361 1.00 0.00 C ATOM 678 CD2 LEU A 41 -4.246 1.976 2.802 1.00 0.00 C ATOM 0 H LEU A 41 -7.407 3.898 1.566 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.206 4.386 3.331 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.407 4.083 0.297 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.889 4.112 1.171 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.146 2.155 1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.773 0.479 0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.289 1.800 -0.495 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.623 1.759 0.129 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.370 0.914 3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.197 2.184 2.593 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.566 2.557 3.667 1.00 0.00 H new ATOM 690 N SER A 42 -5.982 6.811 1.241 1.00 0.00 N ATOM 691 CA SER A 42 -5.720 8.255 0.973 1.00 0.00 C ATOM 692 C SER A 42 -5.938 9.054 2.259 1.00 0.00 C ATOM 693 O SER A 42 -5.168 9.931 2.597 1.00 0.00 O ATOM 694 CB SER A 42 -6.682 8.755 -0.108 1.00 0.00 C ATOM 695 OG SER A 42 -6.403 10.120 -0.393 1.00 0.00 O ATOM 0 H SER A 42 -6.727 6.394 0.682 1.00 0.00 H new ATOM 0 HA SER A 42 -4.693 8.384 0.632 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.576 8.154 -1.011 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.713 8.645 0.228 1.00 0.00 H new ATOM 0 HG SER A 42 -7.017 10.442 -1.086 1.00 0.00 H new ATOM 701 N GLN A 43 -6.979 8.753 2.982 1.00 0.00 N ATOM 702 CA GLN A 43 -7.247 9.491 4.248 1.00 0.00 C ATOM 703 C GLN A 43 -6.104 9.241 5.237 1.00 0.00 C ATOM 704 O GLN A 43 -5.669 10.133 5.938 1.00 0.00 O ATOM 705 CB GLN A 43 -8.557 8.988 4.856 1.00 0.00 C ATOM 706 CG GLN A 43 -9.725 9.406 3.963 1.00 0.00 C ATOM 707 CD GLN A 43 -11.025 8.823 4.518 1.00 0.00 C ATOM 708 OE1 GLN A 43 -11.297 8.928 5.697 1.00 0.00 O ATOM 709 NE2 GLN A 43 -11.844 8.207 3.712 1.00 0.00 N ATOM 0 H GLN A 43 -7.657 8.027 2.751 1.00 0.00 H new ATOM 0 HA GLN A 43 -7.322 10.558 4.039 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.531 7.903 4.956 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.686 9.397 5.858 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.791 10.493 3.918 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.562 9.054 2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -11.615 8.119 2.722 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.713 7.813 4.072 1.00 0.00 H new ATOM 718 N GLN A 44 -5.619 8.031 5.304 1.00 0.00 N ATOM 719 CA GLN A 44 -4.512 7.718 6.253 1.00 0.00 C ATOM 720 C GLN A 44 -3.240 8.466 5.843 1.00 0.00 C ATOM 721 O GLN A 44 -2.520 8.978 6.675 1.00 0.00 O ATOM 722 CB GLN A 44 -4.245 6.213 6.239 1.00 0.00 C ATOM 723 CG GLN A 44 -5.445 5.479 6.840 1.00 0.00 C ATOM 724 CD GLN A 44 -5.202 3.972 6.782 1.00 0.00 C ATOM 725 OE1 GLN A 44 -6.028 3.195 7.218 1.00 0.00 O ATOM 726 NE2 GLN A 44 -4.094 3.524 6.260 1.00 0.00 N ATOM 0 H GLN A 44 -5.942 7.244 4.741 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.801 8.032 7.256 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.071 5.873 5.218 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.344 5.987 6.809 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.598 5.794 7.872 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.352 5.733 6.292 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.402 4.178 5.894 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.920 2.520 6.217 1.00 0.00 H new ATOM 735 N THR A 45 -2.955 8.522 4.565 1.00 0.00 N ATOM 736 CA THR A 45 -1.726 9.227 4.086 1.00 0.00 C ATOM 737 C THR A 45 -2.110 10.547 3.419 1.00 0.00 C ATOM 738 O THR A 45 -3.212 11.036 3.573 1.00 0.00 O ATOM 739 CB THR A 45 -1.007 8.341 3.067 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.868 8.103 1.962 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.628 7.012 3.720 1.00 0.00 C ATOM 0 H THR A 45 -3.525 8.107 3.828 1.00 0.00 H new ATOM 0 HA THR A 45 -1.072 9.429 4.934 1.00 0.00 H new ATOM 0 HB THR A 45 -0.102 8.841 2.722 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.611 7.530 2.244 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.116 6.382 2.993 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.032 7.198 4.567 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.530 6.507 4.067 1.00 0.00 H new ATOM 749 N HIS A 46 -1.198 11.122 2.681 1.00 0.00 N ATOM 750 CA HIS A 46 -1.466 12.419 1.984 1.00 0.00 C ATOM 751 C HIS A 46 -1.085 12.286 0.510 1.00 0.00 C ATOM 752 O HIS A 46 -0.556 13.201 -0.089 1.00 0.00 O ATOM 753 CB HIS A 46 -0.624 13.519 2.629 1.00 0.00 C ATOM 754 CG HIS A 46 -1.021 13.666 4.071 1.00 0.00 C ATOM 755 ND1 HIS A 46 -2.215 14.254 4.451 1.00 0.00 N ATOM 756 CD2 HIS A 46 -0.396 13.298 5.237 1.00 0.00 C ATOM 757 CE1 HIS A 46 -2.274 14.222 5.795 1.00 0.00 C ATOM 758 NE2 HIS A 46 -1.189 13.650 6.324 1.00 0.00 N ATOM 0 H HIS A 46 -0.263 10.743 2.528 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.523 12.671 2.067 1.00 0.00 H new ATOM 0 HB2 HIS A 46 0.435 13.273 2.555 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -0.770 14.462 2.102 1.00 0.00 H new ATOM 0 HD2 HIS A 46 0.565 12.810 5.300 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -3.098 14.611 6.375 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -0.986 13.503 7.313 1.00 0.00 H new ATOM 766 N LEU A 47 -1.346 11.142 -0.076 1.00 0.00 N ATOM 767 CA LEU A 47 -1.005 10.914 -1.516 1.00 0.00 C ATOM 768 C LEU A 47 -2.288 10.810 -2.344 1.00 0.00 C ATOM 769 O LEU A 47 -3.328 10.408 -1.859 1.00 0.00 O ATOM 770 CB LEU A 47 -0.202 9.613 -1.642 1.00 0.00 C ATOM 771 CG LEU A 47 1.241 9.829 -1.153 1.00 0.00 C ATOM 772 CD1 LEU A 47 1.908 8.466 -0.935 1.00 0.00 C ATOM 773 CD2 LEU A 47 2.052 10.633 -2.194 1.00 0.00 C ATOM 0 H LEU A 47 -1.786 10.347 0.388 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.411 11.750 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.678 8.826 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.196 9.280 -2.680 1.00 0.00 H new ATOM 0 HG LEU A 47 1.217 10.389 -0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.931 8.613 -0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.349 7.903 -0.188 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.919 7.912 -1.874 1.00 0.00 H new ATOM 0 HD21 LEU A 47 3.070 10.776 -1.831 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.077 10.087 -3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.583 11.604 -2.350 1.00 0.00 H new ATOM 785 N SER A 48 -2.215 11.189 -3.592 1.00 0.00 N ATOM 786 CA SER A 48 -3.415 11.140 -4.475 1.00 0.00 C ATOM 787 C SER A 48 -3.748 9.692 -4.834 1.00 0.00 C ATOM 788 O SER A 48 -2.970 8.785 -4.607 1.00 0.00 O ATOM 789 CB SER A 48 -3.123 11.919 -5.758 1.00 0.00 C ATOM 790 OG SER A 48 -2.114 11.242 -6.496 1.00 0.00 O ATOM 0 H SER A 48 -1.366 11.534 -4.041 1.00 0.00 H new ATOM 0 HA SER A 48 -4.263 11.581 -3.950 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.029 12.010 -6.357 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.797 12.931 -5.517 1.00 0.00 H new ATOM 0 HG SER A 48 -1.924 11.737 -7.321 1.00 0.00 H new ATOM 796 N THR A 49 -4.904 9.473 -5.396 1.00 0.00 N ATOM 797 CA THR A 49 -5.305 8.093 -5.781 1.00 0.00 C ATOM 798 C THR A 49 -4.370 7.567 -6.873 1.00 0.00 C ATOM 799 O THR A 49 -4.096 6.386 -6.951 1.00 0.00 O ATOM 800 CB THR A 49 -6.742 8.115 -6.308 1.00 0.00 C ATOM 801 OG1 THR A 49 -6.850 9.084 -7.342 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.703 8.469 -5.171 1.00 0.00 C ATOM 0 H THR A 49 -5.592 10.196 -5.606 1.00 0.00 H new ATOM 0 HA THR A 49 -5.241 7.441 -4.910 1.00 0.00 H new ATOM 0 HB THR A 49 -6.999 7.132 -6.702 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.769 9.098 -7.682 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.725 8.484 -5.550 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.620 7.724 -4.379 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.449 9.451 -4.773 1.00 0.00 H new ATOM 810 N LEU A 50 -3.882 8.432 -7.722 1.00 0.00 N ATOM 811 CA LEU A 50 -2.969 7.973 -8.807 1.00 0.00 C ATOM 812 C LEU A 50 -1.709 7.360 -8.188 1.00 0.00 C ATOM 813 O LEU A 50 -1.254 6.310 -8.597 1.00 0.00 O ATOM 814 CB LEU A 50 -2.585 9.176 -9.682 1.00 0.00 C ATOM 815 CG LEU A 50 -1.577 8.760 -10.765 1.00 0.00 C ATOM 816 CD1 LEU A 50 -2.150 7.615 -11.615 1.00 0.00 C ATOM 817 CD2 LEU A 50 -1.289 9.971 -11.660 1.00 0.00 C ATOM 0 H LEU A 50 -4.076 9.433 -7.711 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.469 7.222 -9.419 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.478 9.592 -10.149 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.155 9.962 -9.061 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.657 8.415 -10.292 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.425 7.331 -12.378 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.360 6.757 -10.976 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.072 7.944 -12.095 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.575 9.690 -12.434 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.215 10.307 -12.126 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.872 10.778 -11.057 1.00 0.00 H new ATOM 829 N GLN A 51 -1.145 8.005 -7.205 1.00 0.00 N ATOM 830 CA GLN A 51 0.081 7.455 -6.558 1.00 0.00 C ATOM 831 C GLN A 51 -0.265 6.177 -5.790 1.00 0.00 C ATOM 832 O GLN A 51 0.468 5.209 -5.814 1.00 0.00 O ATOM 833 CB GLN A 51 0.645 8.490 -5.583 1.00 0.00 C ATOM 834 CG GLN A 51 1.255 9.657 -6.360 1.00 0.00 C ATOM 835 CD GLN A 51 2.520 9.186 -7.076 1.00 0.00 C ATOM 836 OE1 GLN A 51 3.054 8.138 -6.768 1.00 0.00 O ATOM 837 NE2 GLN A 51 3.038 9.929 -8.013 1.00 0.00 N ATOM 0 H GLN A 51 -1.479 8.889 -6.821 1.00 0.00 H new ATOM 0 HA GLN A 51 0.820 7.226 -7.326 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.146 8.853 -4.926 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.401 8.030 -4.947 1.00 0.00 H new ATOM 0 HG2 GLN A 51 0.536 10.041 -7.084 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.492 10.476 -5.681 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.591 10.808 -8.272 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.891 9.631 -8.487 1.00 0.00 H new ATOM 846 N VAL A 52 -1.374 6.174 -5.104 1.00 0.00 N ATOM 847 CA VAL A 52 -1.770 4.967 -4.323 1.00 0.00 C ATOM 848 C VAL A 52 -2.025 3.790 -5.267 1.00 0.00 C ATOM 849 O VAL A 52 -1.620 2.677 -5.005 1.00 0.00 O ATOM 850 CB VAL A 52 -3.041 5.270 -3.532 1.00 0.00 C ATOM 851 CG1 VAL A 52 -3.527 3.998 -2.830 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.740 6.345 -2.488 1.00 0.00 C ATOM 0 H VAL A 52 -2.025 6.957 -5.050 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.964 4.705 -3.638 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.816 5.624 -4.211 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.434 4.217 -2.266 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.739 3.230 -3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.754 3.640 -2.149 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.644 6.565 -1.921 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.965 5.987 -1.810 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.396 7.251 -2.987 1.00 0.00 H new ATOM 862 N CYS A 53 -2.709 4.020 -6.352 1.00 0.00 N ATOM 863 CA CYS A 53 -3.001 2.902 -7.293 1.00 0.00 C ATOM 864 C CYS A 53 -1.695 2.315 -7.831 1.00 0.00 C ATOM 865 O CYS A 53 -1.476 1.120 -7.780 1.00 0.00 O ATOM 866 CB CYS A 53 -3.832 3.433 -8.462 1.00 0.00 C ATOM 867 SG CYS A 53 -5.391 4.105 -7.838 1.00 0.00 S ATOM 0 H CYS A 53 -3.078 4.930 -6.628 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.553 2.124 -6.765 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.278 4.206 -8.994 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.028 2.633 -9.176 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.171 5.249 -7.262 1.00 0.00 H new ATOM 873 N ASN A 54 -0.829 3.137 -8.352 1.00 0.00 N ATOM 874 CA ASN A 54 0.457 2.611 -8.897 1.00 0.00 C ATOM 875 C ASN A 54 1.295 2.011 -7.766 1.00 0.00 C ATOM 876 O ASN A 54 1.892 0.962 -7.910 1.00 0.00 O ATOM 877 CB ASN A 54 1.233 3.755 -9.550 1.00 0.00 C ATOM 878 CG ASN A 54 0.377 4.388 -10.649 1.00 0.00 C ATOM 879 OD1 ASN A 54 -0.671 3.749 -11.086 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 0.664 5.475 -11.108 1.00 0.00 N flip ATOM 0 H ASN A 54 -0.953 4.147 -8.425 1.00 0.00 H new ATOM 0 HA ASN A 54 0.246 1.838 -9.636 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.496 4.503 -8.803 1.00 0.00 H new ATOM 0 HB3 ASN A 54 2.167 3.382 -9.971 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.485 5.973 -10.764 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.084 5.890 -11.837 1.00 0.00 H new ATOM 887 N TRP A 55 1.350 2.671 -6.644 1.00 0.00 N ATOM 888 CA TRP A 55 2.154 2.146 -5.505 1.00 0.00 C ATOM 889 C TRP A 55 1.529 0.857 -4.969 1.00 0.00 C ATOM 890 O TRP A 55 2.217 -0.082 -4.635 1.00 0.00 O ATOM 891 CB TRP A 55 2.191 3.190 -4.389 1.00 0.00 C ATOM 892 CG TRP A 55 3.054 2.697 -3.271 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.371 2.964 -3.130 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.683 1.850 -2.146 1.00 0.00 C ATOM 895 NE1 TRP A 55 4.830 2.342 -1.981 1.00 0.00 N ATOM 896 CE2 TRP A 55 3.827 1.643 -1.340 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.474 1.254 -1.748 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.774 0.867 -0.183 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.417 0.471 -0.584 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.566 0.279 0.198 1.00 0.00 C ATOM 0 H TRP A 55 0.872 3.554 -6.466 1.00 0.00 H new ATOM 0 HA TRP A 55 3.166 1.935 -5.851 1.00 0.00 H new ATOM 0 HB2 TRP A 55 2.579 4.134 -4.772 1.00 0.00 H new ATOM 0 HB3 TRP A 55 1.182 3.384 -4.025 1.00 0.00 H new ATOM 0 HD1 TRP A 55 4.967 3.563 -3.802 1.00 0.00 H new ATOM 0 HE1 TRP A 55 5.793 2.394 -1.649 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.583 1.399 -2.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.662 0.722 0.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.484 0.014 -0.289 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.516 -0.323 1.093 1.00 0.00 H new ATOM 911 N PHE A 56 0.234 0.813 -4.864 1.00 0.00 N ATOM 912 CA PHE A 56 -0.432 -0.410 -4.331 1.00 0.00 C ATOM 913 C PHE A 56 -0.124 -1.609 -5.231 1.00 0.00 C ATOM 914 O PHE A 56 0.212 -2.678 -4.760 1.00 0.00 O ATOM 915 CB PHE A 56 -1.943 -0.176 -4.295 1.00 0.00 C ATOM 916 CG PHE A 56 -2.622 -1.338 -3.615 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.603 -1.435 -2.218 1.00 0.00 C ATOM 918 CD2 PHE A 56 -3.275 -2.316 -4.374 1.00 0.00 C ATOM 919 CE1 PHE A 56 -3.236 -2.509 -1.581 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.908 -3.390 -3.737 1.00 0.00 C ATOM 921 CZ PHE A 56 -3.890 -3.485 -2.341 1.00 0.00 C ATOM 0 H PHE A 56 -0.396 1.571 -5.124 1.00 0.00 H new ATOM 0 HA PHE A 56 -0.062 -0.617 -3.327 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.165 0.749 -3.763 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.327 -0.061 -5.309 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.100 -0.681 -1.632 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.291 -2.242 -5.451 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.220 -2.584 -0.504 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -4.410 -4.145 -4.323 1.00 0.00 H new ATOM 0 HZ PHE A 56 -4.381 -4.312 -1.850 1.00 0.00 H new ATOM 931 N ILE A 57 -0.249 -1.450 -6.519 1.00 0.00 N ATOM 932 CA ILE A 57 0.024 -2.590 -7.439 1.00 0.00 C ATOM 933 C ILE A 57 1.499 -2.997 -7.342 1.00 0.00 C ATOM 934 O ILE A 57 1.825 -4.167 -7.276 1.00 0.00 O ATOM 935 CB ILE A 57 -0.290 -2.155 -8.872 1.00 0.00 C ATOM 936 CG1 ILE A 57 -1.795 -1.919 -9.010 1.00 0.00 C ATOM 937 CG2 ILE A 57 0.142 -3.247 -9.854 1.00 0.00 C ATOM 938 CD1 ILE A 57 -2.082 -1.214 -10.336 1.00 0.00 C ATOM 0 H ILE A 57 -0.528 -0.581 -6.974 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.598 -3.441 -7.161 1.00 0.00 H new ATOM 0 HB ILE A 57 0.251 -1.236 -9.095 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.328 -2.869 -8.968 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -2.157 -1.314 -8.179 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.084 -2.931 -10.872 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.214 -3.420 -9.758 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -0.395 -4.169 -9.632 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -3.154 -1.046 -10.434 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.561 -0.257 -10.359 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.735 -1.836 -11.161 1.00 0.00 H new ATOM 950 N ASN A 58 2.391 -2.044 -7.348 1.00 0.00 N ATOM 951 CA ASN A 58 3.844 -2.379 -7.267 1.00 0.00 C ATOM 952 C ASN A 58 4.200 -2.857 -5.856 1.00 0.00 C ATOM 953 O ASN A 58 4.858 -3.864 -5.676 1.00 0.00 O ATOM 954 CB ASN A 58 4.662 -1.129 -7.600 1.00 0.00 C ATOM 955 CG ASN A 58 6.154 -1.438 -7.459 1.00 0.00 C ATOM 956 OD1 ASN A 58 6.604 -2.602 -7.837 1.00 0.00 O flip ATOM 957 ND2 ASN A 58 6.916 -0.610 -7.002 1.00 0.00 N flip ATOM 0 H ASN A 58 2.178 -1.048 -7.405 1.00 0.00 H new ATOM 0 HA ASN A 58 4.069 -3.175 -7.976 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.443 -0.799 -8.616 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.385 -0.313 -6.933 1.00 0.00 H new ATOM 0 HD21 ASN A 58 6.563 0.300 -6.707 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.909 -0.825 -6.914 1.00 0.00 H new ATOM 964 N ALA A 59 3.776 -2.137 -4.857 1.00 0.00 N ATOM 965 CA ALA A 59 4.093 -2.533 -3.455 1.00 0.00 C ATOM 966 C ALA A 59 3.433 -3.875 -3.139 1.00 0.00 C ATOM 967 O ALA A 59 4.040 -4.751 -2.562 1.00 0.00 O ATOM 968 CB ALA A 59 3.563 -1.467 -2.494 1.00 0.00 C ATOM 0 H ALA A 59 3.221 -1.287 -4.950 1.00 0.00 H new ATOM 0 HA ALA A 59 5.173 -2.625 -3.340 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.794 -1.755 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.034 -0.510 -2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.483 -1.376 -2.611 1.00 0.00 H new ATOM 974 N ARG A 60 2.198 -4.043 -3.516 1.00 0.00 N ATOM 975 CA ARG A 60 1.508 -5.334 -3.241 1.00 0.00 C ATOM 976 C ARG A 60 2.192 -6.452 -4.027 1.00 0.00 C ATOM 977 O ARG A 60 2.396 -7.542 -3.533 1.00 0.00 O ATOM 978 CB ARG A 60 0.041 -5.228 -3.664 1.00 0.00 C ATOM 979 CG ARG A 60 -0.687 -6.528 -3.315 1.00 0.00 C ATOM 980 CD ARG A 60 -2.153 -6.410 -3.724 1.00 0.00 C ATOM 981 NE ARG A 60 -2.231 -6.165 -5.189 1.00 0.00 N ATOM 982 CZ ARG A 60 -2.034 -7.143 -6.027 1.00 0.00 C ATOM 983 NH1 ARG A 60 -1.733 -8.332 -5.583 1.00 0.00 N ATOM 984 NH2 ARG A 60 -2.123 -6.927 -7.308 1.00 0.00 N ATOM 0 H ARG A 60 1.636 -3.344 -4.002 1.00 0.00 H new ATOM 0 HA ARG A 60 1.560 -5.557 -2.175 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.434 -4.386 -3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.027 -5.037 -4.735 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.221 -7.369 -3.829 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.610 -6.726 -2.246 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -2.690 -7.323 -3.466 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.631 -5.595 -3.180 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.439 -5.230 -5.538 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.652 -8.496 -4.580 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.579 -9.098 -6.239 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.347 -5.994 -7.654 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.969 -7.691 -7.966 1.00 0.00 H new ATOM 998 N ARG A 61 2.538 -6.193 -5.256 1.00 0.00 N ATOM 999 CA ARG A 61 3.195 -7.240 -6.082 1.00 0.00 C ATOM 1000 C ARG A 61 4.581 -7.562 -5.509 1.00 0.00 C ATOM 1001 O ARG A 61 5.150 -8.593 -5.798 1.00 0.00 O ATOM 1002 CB ARG A 61 3.334 -6.729 -7.518 1.00 0.00 C ATOM 1003 CG ARG A 61 3.917 -7.829 -8.410 1.00 0.00 C ATOM 1004 CD ARG A 61 4.014 -7.317 -9.848 1.00 0.00 C ATOM 1005 NE ARG A 61 4.418 -8.434 -10.745 1.00 0.00 N ATOM 1006 CZ ARG A 61 4.804 -8.183 -11.966 1.00 0.00 C ATOM 1007 NH1 ARG A 61 4.833 -6.955 -12.401 1.00 0.00 N ATOM 1008 NH2 ARG A 61 5.157 -9.164 -12.751 1.00 0.00 N ATOM 0 H ARG A 61 2.393 -5.299 -5.725 1.00 0.00 H new ATOM 0 HA ARG A 61 2.590 -8.147 -6.072 1.00 0.00 H new ATOM 0 HB2 ARG A 61 2.361 -6.418 -7.898 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.980 -5.851 -7.540 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.903 -8.121 -8.049 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.287 -8.717 -8.370 1.00 0.00 H new ATOM 0 HD2 ARG A 61 3.054 -6.910 -10.166 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.740 -6.506 -9.909 1.00 0.00 H new ATOM 0 HE ARG A 61 4.393 -9.395 -10.405 1.00 0.00 H new ATOM 0 HH11 ARG A 61 4.554 -6.190 -11.787 1.00 0.00 H new ATOM 0 HH12 ARG A 61 5.135 -6.759 -13.355 1.00 0.00 H new ATOM 0 HH21 ARG A 61 5.131 -10.125 -12.410 1.00 0.00 H new ATOM 0 HH22 ARG A 61 5.459 -8.970 -13.706 1.00 0.00 H new ATOM 1022 N ARG A 62 5.131 -6.684 -4.703 1.00 0.00 N ATOM 1023 CA ARG A 62 6.491 -6.933 -4.116 1.00 0.00 C ATOM 1024 C ARG A 62 6.375 -7.315 -2.633 1.00 0.00 C ATOM 1025 O ARG A 62 7.262 -7.932 -2.078 1.00 0.00 O ATOM 1026 CB ARG A 62 7.325 -5.657 -4.249 1.00 0.00 C ATOM 1027 CG ARG A 62 8.753 -5.912 -3.761 1.00 0.00 C ATOM 1028 CD ARG A 62 9.572 -4.630 -3.905 1.00 0.00 C ATOM 1029 NE ARG A 62 9.679 -4.271 -5.348 1.00 0.00 N ATOM 1030 CZ ARG A 62 10.467 -4.952 -6.133 1.00 0.00 C ATOM 1031 NH1 ARG A 62 11.157 -5.950 -5.655 1.00 0.00 N ATOM 1032 NH2 ARG A 62 10.565 -4.637 -7.396 1.00 0.00 N ATOM 0 H ARG A 62 4.697 -5.804 -4.425 1.00 0.00 H new ATOM 0 HA ARG A 62 6.968 -7.755 -4.650 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.340 -5.329 -5.288 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.871 -4.854 -3.668 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.742 -6.235 -2.720 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.209 -6.716 -4.339 1.00 0.00 H new ATOM 0 HD2 ARG A 62 9.099 -3.819 -3.351 1.00 0.00 H new ATOM 0 HD3 ARG A 62 10.565 -4.770 -3.479 1.00 0.00 H new ATOM 0 HE ARG A 62 9.136 -3.493 -5.721 1.00 0.00 H new ATOM 0 HH11 ARG A 62 11.080 -6.197 -4.668 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.774 -6.484 -6.268 1.00 0.00 H new ATOM 0 HH21 ARG A 62 10.025 -3.857 -7.770 1.00 0.00 H new ATOM 0 HH22 ARG A 62 11.182 -5.171 -8.008 1.00 0.00 H new ATOM 1046 N LEU A 63 5.295 -6.948 -1.984 1.00 0.00 N ATOM 1047 CA LEU A 63 5.131 -7.279 -0.528 1.00 0.00 C ATOM 1048 C LEU A 63 4.163 -8.456 -0.342 1.00 0.00 C ATOM 1049 O LEU A 63 4.245 -9.190 0.627 1.00 0.00 O ATOM 1050 CB LEU A 63 4.554 -6.058 0.194 1.00 0.00 C ATOM 1051 CG LEU A 63 5.560 -4.897 0.158 1.00 0.00 C ATOM 1052 CD1 LEU A 63 4.870 -3.628 0.665 1.00 0.00 C ATOM 1053 CD2 LEU A 63 6.780 -5.215 1.045 1.00 0.00 C ATOM 0 H LEU A 63 4.518 -6.433 -2.398 1.00 0.00 H new ATOM 0 HA LEU A 63 6.104 -7.551 -0.120 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.620 -5.754 -0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 63 4.320 -6.314 1.227 1.00 0.00 H new ATOM 0 HG LEU A 63 5.906 -4.751 -0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.575 -2.797 0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.018 -3.397 0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.525 -3.785 1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.483 -4.383 1.009 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.452 -5.368 2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.269 -6.119 0.681 1.00 0.00 H new ATOM 1065 N LEU A 64 3.237 -8.634 -1.244 1.00 0.00 N ATOM 1066 CA LEU A 64 2.255 -9.750 -1.091 1.00 0.00 C ATOM 1067 C LEU A 64 2.933 -11.112 -1.302 1.00 0.00 C ATOM 1068 O LEU A 64 2.584 -12.072 -0.644 1.00 0.00 O ATOM 1069 CB LEU A 64 1.102 -9.574 -2.094 1.00 0.00 C ATOM 1070 CG LEU A 64 -0.107 -10.445 -1.686 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -1.001 -9.689 -0.693 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -0.935 -10.792 -2.929 1.00 0.00 C ATOM 0 H LEU A 64 3.116 -8.059 -2.078 1.00 0.00 H new ATOM 0 HA LEU A 64 1.858 -9.721 -0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.805 -8.526 -2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.436 -9.851 -3.094 1.00 0.00 H new ATOM 0 HG LEU A 64 0.266 -11.355 -1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.848 -10.316 -0.416 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.426 -9.441 0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.365 -8.772 -1.156 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.787 -11.406 -2.639 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.292 -9.874 -3.396 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.315 -11.342 -3.637 1.00 0.00 H new ATOM 1084 N PRO A 65 3.882 -11.224 -2.203 1.00 0.00 N ATOM 1085 CA PRO A 65 4.570 -12.524 -2.454 1.00 0.00 C ATOM 1086 C PRO A 65 5.256 -13.049 -1.187 1.00 0.00 C ATOM 1087 O PRO A 65 5.130 -14.200 -0.825 1.00 0.00 O ATOM 1088 CB PRO A 65 5.609 -12.200 -3.548 1.00 0.00 C ATOM 1089 CG PRO A 65 5.139 -10.923 -4.171 1.00 0.00 C ATOM 1090 CD PRO A 65 4.419 -10.157 -3.062 1.00 0.00 C ATOM 0 HA PRO A 65 3.873 -13.305 -2.756 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.606 -12.087 -3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.666 -13.000 -4.286 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.978 -10.347 -4.562 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.469 -11.120 -5.008 1.00 0.00 H new ATOM 0 HD2 PRO A 65 5.101 -9.506 -2.515 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.626 -9.525 -3.460 1.00 0.00 H new