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 Set 1.1: A 38 LYS NZ :NH3+ -177:sc= 1.22 (180deg=0) USER MOD Set 1.2: A 53 CYS SG : rot 80:sc= 1.08 USER MOD Set 2.1: A 27 HIS : no HD1:sc= -1.32 K(o=-1.3,f=-2.8) USER MOD Set 2.2: A 30 ASN :FLIP amide:sc=-0.00366 F(o=-2.6!,f=-1.3) USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= -0.0177 (180deg=-0.389) USER MOD Single : A 16 SER OG : rot -110:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 94:sc= 0.45 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0141 USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 42 SER OG : rot -22:sc= 0.15 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 44 GLN : amide:sc= -0.192 X(o=-0.19,f=-0.3) USER MOD Single : A 45 THR OG1 : rot -74:sc= 0.121 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.015) 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= -1.38 X(o=-1.4,f=-1.2) USER MOD Single : A 54 ASN :FLIP amide:sc=-0.00157 F(o=-1.4!,f=-0.0016) USER MOD Single : A 58 ASN : amide:sc= -0.256 K(o=-0.26,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 7.457 5.471 -2.230 1.00 0.00 N ATOM 175 CA LEU A 12 7.045 6.586 -1.331 1.00 0.00 C ATOM 176 C LEU A 12 7.887 6.562 -0.042 1.00 0.00 C ATOM 177 O LEU A 12 8.315 5.512 0.399 1.00 0.00 O ATOM 178 CB LEU A 12 5.567 6.410 -0.978 1.00 0.00 C ATOM 179 CG LEU A 12 4.725 6.437 -2.259 1.00 0.00 C ATOM 180 CD1 LEU A 12 3.317 5.932 -1.942 1.00 0.00 C ATOM 181 CD2 LEU A 12 4.645 7.865 -2.826 1.00 0.00 C ATOM 0 HA LEU A 12 7.200 7.540 -1.835 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.418 5.467 -0.453 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.247 7.204 -0.304 1.00 0.00 H new ATOM 0 HG LEU A 12 5.194 5.795 -3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.712 5.948 -2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.373 4.912 -1.562 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.861 6.575 -1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.043 7.862 -3.735 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.186 8.524 -2.089 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.649 8.222 -3.057 1.00 0.00 H new ATOM 193 N PRO A 13 8.121 7.707 0.566 1.00 0.00 N ATOM 194 CA PRO A 13 8.915 7.801 1.826 1.00 0.00 C ATOM 195 C PRO A 13 8.616 6.666 2.820 1.00 0.00 C ATOM 196 O PRO A 13 7.625 5.968 2.715 1.00 0.00 O ATOM 197 CB PRO A 13 8.481 9.150 2.417 1.00 0.00 C ATOM 198 CG PRO A 13 8.100 9.999 1.241 1.00 0.00 C ATOM 199 CD PRO A 13 7.670 9.041 0.116 1.00 0.00 C ATOM 0 HA PRO A 13 9.984 7.719 1.628 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.641 9.027 3.101 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.290 9.608 2.986 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.287 10.677 1.502 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.940 10.616 0.922 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.590 9.065 -0.033 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.129 9.315 -0.834 1.00 0.00 H new ATOM 207 N LYS A 14 9.477 6.485 3.786 1.00 0.00 N ATOM 208 CA LYS A 14 9.273 5.413 4.800 1.00 0.00 C ATOM 209 C LYS A 14 7.990 5.687 5.592 1.00 0.00 C ATOM 210 O LYS A 14 7.241 4.789 5.914 1.00 0.00 O ATOM 211 CB LYS A 14 10.466 5.403 5.757 1.00 0.00 C ATOM 212 CG LYS A 14 11.722 4.940 5.011 1.00 0.00 C ATOM 213 CD LYS A 14 12.915 4.932 5.970 1.00 0.00 C ATOM 214 CE LYS A 14 14.152 4.397 5.246 1.00 0.00 C ATOM 215 NZ LYS A 14 14.519 5.321 4.136 1.00 0.00 N ATOM 0 H LYS A 14 10.322 7.041 3.916 1.00 0.00 H new ATOM 0 HA LYS A 14 9.187 4.448 4.300 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.623 6.400 6.169 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.265 4.739 6.598 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.566 3.943 4.600 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.923 5.604 4.170 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.105 5.940 6.339 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.693 4.311 6.838 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.983 4.304 5.945 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.953 3.400 4.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.495 5.130 3.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.873 5.174 3.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.445 6.305 4.465 1.00 0.00 H new ATOM 229 N GLU A 15 7.737 6.925 5.921 1.00 0.00 N ATOM 230 CA GLU A 15 6.513 7.255 6.703 1.00 0.00 C ATOM 231 C GLU A 15 5.271 6.796 5.931 1.00 0.00 C ATOM 232 O GLU A 15 4.416 6.110 6.458 1.00 0.00 O ATOM 233 CB GLU A 15 6.438 8.771 6.906 1.00 0.00 C ATOM 234 CG GLU A 15 7.628 9.264 7.751 1.00 0.00 C ATOM 235 CD GLU A 15 8.856 9.490 6.858 1.00 0.00 C ATOM 236 OE1 GLU A 15 8.782 9.181 5.681 1.00 0.00 O ATOM 237 OE2 GLU A 15 9.853 9.973 7.371 1.00 0.00 O ATOM 0 H GLU A 15 8.326 7.722 5.681 1.00 0.00 H new ATOM 0 HA GLU A 15 6.553 6.750 7.668 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.439 9.273 5.939 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.502 9.031 7.400 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.363 10.191 8.259 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.862 8.533 8.525 1.00 0.00 H new ATOM 244 N SER A 16 5.167 7.168 4.688 1.00 0.00 N ATOM 245 CA SER A 16 3.989 6.758 3.873 1.00 0.00 C ATOM 246 C SER A 16 3.971 5.235 3.719 1.00 0.00 C ATOM 247 O SER A 16 2.941 4.600 3.817 1.00 0.00 O ATOM 248 CB SER A 16 4.088 7.408 2.496 1.00 0.00 C ATOM 249 OG SER A 16 2.950 7.056 1.723 1.00 0.00 O ATOM 0 H SER A 16 5.852 7.743 4.197 1.00 0.00 H new ATOM 0 HA SER A 16 3.072 7.077 4.369 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.151 8.491 2.597 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.998 7.081 1.993 1.00 0.00 H new ATOM 0 HG SER A 16 3.219 6.448 1.003 1.00 0.00 H new ATOM 255 N VAL A 17 5.107 4.651 3.466 1.00 0.00 N ATOM 256 CA VAL A 17 5.178 3.172 3.292 1.00 0.00 C ATOM 257 C VAL A 17 4.789 2.480 4.602 1.00 0.00 C ATOM 258 O VAL A 17 4.075 1.502 4.608 1.00 0.00 O ATOM 259 CB VAL A 17 6.607 2.781 2.909 1.00 0.00 C ATOM 260 CG1 VAL A 17 6.754 1.257 2.926 1.00 0.00 C ATOM 261 CG2 VAL A 17 6.926 3.311 1.505 1.00 0.00 C ATOM 0 H VAL A 17 5.998 5.138 3.371 1.00 0.00 H new ATOM 0 HA VAL A 17 4.489 2.862 2.506 1.00 0.00 H new ATOM 0 HB VAL A 17 7.301 3.215 3.629 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.774 0.987 2.652 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.535 0.881 3.926 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.058 0.816 2.212 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.944 3.032 1.233 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.228 2.881 0.787 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.833 4.397 1.496 1.00 0.00 H new ATOM 271 N GLN A 18 5.272 2.967 5.707 1.00 0.00 N ATOM 272 CA GLN A 18 4.943 2.321 7.008 1.00 0.00 C ATOM 273 C GLN A 18 3.424 2.291 7.205 1.00 0.00 C ATOM 274 O GLN A 18 2.854 1.280 7.564 1.00 0.00 O ATOM 275 CB GLN A 18 5.580 3.129 8.139 1.00 0.00 C ATOM 276 CG GLN A 18 5.310 2.440 9.477 1.00 0.00 C ATOM 277 CD GLN A 18 6.053 3.175 10.594 1.00 0.00 C ATOM 278 OE1 GLN A 18 6.979 3.919 10.336 1.00 0.00 O ATOM 279 NE2 GLN A 18 5.684 2.997 11.832 1.00 0.00 N ATOM 0 H GLN A 18 5.880 3.784 5.768 1.00 0.00 H new ATOM 0 HA GLN A 18 5.326 1.301 7.014 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.654 3.219 7.975 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.173 4.140 8.151 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.240 2.431 9.683 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.635 1.400 9.434 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.907 2.373 12.048 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.172 3.482 12.585 1.00 0.00 H new ATOM 288 N ILE A 19 2.762 3.394 6.988 1.00 0.00 N ATOM 289 CA ILE A 19 1.285 3.426 7.178 1.00 0.00 C ATOM 290 C ILE A 19 0.599 2.512 6.150 1.00 0.00 C ATOM 291 O ILE A 19 -0.280 1.735 6.478 1.00 0.00 O ATOM 292 CB ILE A 19 0.804 4.866 6.977 1.00 0.00 C ATOM 293 CG1 ILE A 19 1.357 5.751 8.100 1.00 0.00 C ATOM 294 CG2 ILE A 19 -0.725 4.911 7.006 1.00 0.00 C ATOM 295 CD1 ILE A 19 1.123 7.224 7.753 1.00 0.00 C ATOM 0 H ILE A 19 3.180 4.274 6.687 1.00 0.00 H new ATOM 0 HA ILE A 19 1.035 3.076 8.180 1.00 0.00 H new ATOM 0 HB ILE A 19 1.159 5.230 6.013 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.869 5.507 9.043 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.422 5.563 8.234 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.062 5.938 6.863 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.123 4.284 6.208 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.082 4.543 7.968 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.516 7.853 8.552 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.632 7.463 6.819 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.054 7.406 7.641 1.00 0.00 H new ATOM 307 N LEU A 20 0.990 2.607 4.908 1.00 0.00 N ATOM 308 CA LEU A 20 0.363 1.762 3.852 1.00 0.00 C ATOM 309 C LEU A 20 0.691 0.286 4.106 1.00 0.00 C ATOM 310 O LEU A 20 -0.140 -0.585 3.956 1.00 0.00 O ATOM 311 CB LEU A 20 0.915 2.181 2.487 1.00 0.00 C ATOM 312 CG LEU A 20 0.468 3.613 2.150 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.185 4.077 0.877 1.00 0.00 C ATOM 314 CD2 LEU A 20 -1.060 3.670 1.938 1.00 0.00 C ATOM 0 H LEU A 20 1.721 3.237 4.578 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.719 1.895 3.871 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.003 2.124 2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.565 1.492 1.718 1.00 0.00 H new ATOM 0 HG LEU A 20 0.725 4.270 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.872 5.092 0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.263 4.059 1.039 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.931 3.411 0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.357 4.692 1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.338 3.011 1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.566 3.348 2.848 1.00 0.00 H new ATOM 326 N ARG A 21 1.908 0.008 4.478 1.00 0.00 N ATOM 327 CA ARG A 21 2.320 -1.398 4.737 1.00 0.00 C ATOM 328 C ARG A 21 1.520 -1.966 5.911 1.00 0.00 C ATOM 329 O ARG A 21 1.098 -3.104 5.895 1.00 0.00 O ATOM 330 CB ARG A 21 3.814 -1.415 5.071 1.00 0.00 C ATOM 331 CG ARG A 21 4.290 -2.857 5.261 1.00 0.00 C ATOM 332 CD ARG A 21 5.808 -2.872 5.471 1.00 0.00 C ATOM 333 NE ARG A 21 6.140 -2.186 6.754 1.00 0.00 N ATOM 334 CZ ARG A 21 7.385 -1.946 7.068 1.00 0.00 C ATOM 335 NH1 ARG A 21 8.346 -2.285 6.254 1.00 0.00 N ATOM 336 NH2 ARG A 21 7.670 -1.360 8.202 1.00 0.00 N ATOM 0 H ARG A 21 2.642 0.702 4.615 1.00 0.00 H new ATOM 0 HA ARG A 21 2.129 -2.009 3.855 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.380 -0.939 4.270 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.999 -0.839 5.978 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.789 -3.306 6.119 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.027 -3.456 4.389 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.173 -3.899 5.490 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.306 -2.372 4.640 1.00 0.00 H new ATOM 0 HE ARG A 21 5.392 -1.904 7.388 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.127 -2.740 5.368 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.317 -2.095 6.504 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.921 -1.091 8.840 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.642 -1.172 8.449 1.00 0.00 H new ATOM 350 N ASP A 22 1.319 -1.186 6.936 1.00 0.00 N ATOM 351 CA ASP A 22 0.558 -1.681 8.114 1.00 0.00 C ATOM 352 C ASP A 22 -0.834 -2.136 7.677 1.00 0.00 C ATOM 353 O ASP A 22 -1.277 -3.208 8.023 1.00 0.00 O ATOM 354 CB ASP A 22 0.421 -0.543 9.127 1.00 0.00 C ATOM 355 CG ASP A 22 -0.350 -1.031 10.353 1.00 0.00 C ATOM 356 OD1 ASP A 22 -0.852 -2.142 10.313 1.00 0.00 O ATOM 357 OD2 ASP A 22 -0.428 -0.282 11.312 1.00 0.00 O ATOM 0 H ASP A 22 1.651 -0.224 7.008 1.00 0.00 H new ATOM 0 HA ASP A 22 1.086 -2.522 8.563 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.408 -0.188 9.424 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.098 0.301 8.672 1.00 0.00 H new ATOM 362 N TRP A 23 -1.526 -1.328 6.922 1.00 0.00 N ATOM 363 CA TRP A 23 -2.893 -1.717 6.466 1.00 0.00 C ATOM 364 C TRP A 23 -2.814 -2.986 5.612 1.00 0.00 C ATOM 365 O TRP A 23 -3.618 -3.887 5.740 1.00 0.00 O ATOM 366 CB TRP A 23 -3.483 -0.580 5.632 1.00 0.00 C ATOM 367 CG TRP A 23 -4.806 -0.996 5.074 1.00 0.00 C ATOM 368 CD1 TRP A 23 -5.997 -0.835 5.695 1.00 0.00 C ATOM 369 CD2 TRP A 23 -5.094 -1.636 3.797 1.00 0.00 C ATOM 370 NE1 TRP A 23 -6.997 -1.336 4.880 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.490 -1.841 3.701 1.00 0.00 C ATOM 372 CE3 TRP A 23 -4.287 -2.055 2.724 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -7.066 -2.441 2.580 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -4.863 -2.659 1.595 1.00 0.00 C ATOM 375 CH2 TRP A 23 -6.250 -2.853 1.524 1.00 0.00 C ATOM 0 H TRP A 23 -1.205 -0.415 6.600 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.525 -1.908 7.333 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.602 0.311 6.248 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.802 -0.319 4.822 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -6.143 -0.389 6.667 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.988 -1.332 5.122 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.218 -1.911 2.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.135 -2.586 2.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.234 -2.976 0.776 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.687 -3.320 0.654 1.00 0.00 H new ATOM 386 N LEU A 24 -1.857 -3.060 4.730 1.00 0.00 N ATOM 387 CA LEU A 24 -1.731 -4.268 3.866 1.00 0.00 C ATOM 388 C LEU A 24 -1.357 -5.473 4.728 1.00 0.00 C ATOM 389 O LEU A 24 -1.801 -6.577 4.493 1.00 0.00 O ATOM 390 CB LEU A 24 -0.652 -4.033 2.805 1.00 0.00 C ATOM 391 CG LEU A 24 -0.598 -5.223 1.830 1.00 0.00 C ATOM 392 CD1 LEU A 24 -1.913 -5.326 1.029 1.00 0.00 C ATOM 393 CD2 LEU A 24 0.582 -5.032 0.872 1.00 0.00 C ATOM 0 H LEU A 24 -1.156 -2.336 4.570 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.682 -4.461 3.370 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.864 -3.114 2.258 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.318 -3.902 3.285 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.468 -6.145 2.397 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.857 -6.173 0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.747 -5.469 1.716 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.065 -4.409 0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.627 -5.871 0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.451 -4.106 0.313 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.510 -4.983 1.442 1.00 0.00 H new ATOM 405 N TYR A 25 -0.518 -5.270 5.707 1.00 0.00 N ATOM 406 CA TYR A 25 -0.080 -6.399 6.578 1.00 0.00 C ATOM 407 C TYR A 25 -1.302 -7.047 7.236 1.00 0.00 C ATOM 408 O TYR A 25 -1.417 -8.253 7.304 1.00 0.00 O ATOM 409 CB TYR A 25 0.850 -5.855 7.660 1.00 0.00 C ATOM 410 CG TYR A 25 1.234 -6.968 8.605 1.00 0.00 C ATOM 411 CD1 TYR A 25 2.217 -7.893 8.228 1.00 0.00 C ATOM 412 CD2 TYR A 25 0.613 -7.076 9.853 1.00 0.00 C ATOM 413 CE1 TYR A 25 2.577 -8.924 9.102 1.00 0.00 C ATOM 414 CE2 TYR A 25 0.974 -8.107 10.728 1.00 0.00 C ATOM 415 CZ TYR A 25 1.955 -9.032 10.352 1.00 0.00 C ATOM 416 OH TYR A 25 2.312 -10.050 11.214 1.00 0.00 O ATOM 0 H TYR A 25 -0.114 -4.364 5.943 1.00 0.00 H new ATOM 0 HA TYR A 25 0.442 -7.145 5.979 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.743 -5.427 7.204 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.356 -5.053 8.208 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.696 -7.810 7.264 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.146 -6.364 10.142 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.335 -9.637 8.813 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.496 -8.189 11.693 1.00 0.00 H new ATOM 0 HH TYR A 25 1.786 -9.980 12.038 1.00 0.00 H new ATOM 426 N GLU A 26 -2.208 -6.252 7.728 1.00 0.00 N ATOM 427 CA GLU A 26 -3.418 -6.817 8.386 1.00 0.00 C ATOM 428 C GLU A 26 -4.428 -7.241 7.318 1.00 0.00 C ATOM 429 O GLU A 26 -5.343 -7.996 7.582 1.00 0.00 O ATOM 430 CB GLU A 26 -4.043 -5.755 9.290 1.00 0.00 C ATOM 431 CG GLU A 26 -4.328 -4.498 8.468 1.00 0.00 C ATOM 432 CD GLU A 26 -4.942 -3.424 9.362 1.00 0.00 C ATOM 433 OE1 GLU A 26 -4.224 -2.892 10.194 1.00 0.00 O ATOM 434 OE2 GLU A 26 -6.117 -3.148 9.200 1.00 0.00 O ATOM 0 H GLU A 26 -2.163 -5.233 7.703 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.139 -7.685 8.983 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.966 -6.133 9.730 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.369 -5.520 10.114 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.405 -4.128 8.021 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.007 -4.734 7.649 1.00 0.00 H new ATOM 441 N HIS A 27 -4.265 -6.753 6.111 1.00 0.00 N ATOM 442 CA HIS A 27 -5.204 -7.108 5.002 1.00 0.00 C ATOM 443 C HIS A 27 -4.418 -7.734 3.846 1.00 0.00 C ATOM 444 O HIS A 27 -4.626 -7.415 2.693 1.00 0.00 O ATOM 445 CB HIS A 27 -5.927 -5.840 4.531 1.00 0.00 C ATOM 446 CG HIS A 27 -6.938 -5.433 5.573 1.00 0.00 C ATOM 447 ND1 HIS A 27 -7.906 -6.311 6.040 1.00 0.00 N ATOM 448 CD2 HIS A 27 -7.146 -4.255 6.247 1.00 0.00 C ATOM 449 CE1 HIS A 27 -8.644 -5.655 6.952 1.00 0.00 C ATOM 450 NE2 HIS A 27 -8.223 -4.396 7.117 1.00 0.00 N ATOM 0 H HIS A 27 -3.513 -6.117 5.845 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.941 -7.829 5.355 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.209 -5.036 4.369 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.422 -6.022 3.577 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.562 -3.355 6.121 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.475 -6.091 7.486 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.608 -3.691 7.745 1.00 0.00 H new ATOM 458 N ARG A 28 -3.520 -8.633 4.153 1.00 0.00 N ATOM 459 CA ARG A 28 -2.726 -9.302 3.083 1.00 0.00 C ATOM 460 C ARG A 28 -3.664 -10.121 2.194 1.00 0.00 C ATOM 461 O ARG A 28 -3.541 -10.130 0.986 1.00 0.00 O ATOM 462 CB ARG A 28 -1.691 -10.232 3.723 1.00 0.00 C ATOM 463 CG ARG A 28 -0.567 -9.404 4.349 1.00 0.00 C ATOM 464 CD ARG A 28 0.412 -10.325 5.084 1.00 0.00 C ATOM 465 NE ARG A 28 -0.247 -10.864 6.309 1.00 0.00 N ATOM 466 CZ ARG A 28 0.341 -11.783 7.026 1.00 0.00 C ATOM 467 NH1 ARG A 28 1.513 -12.239 6.681 1.00 0.00 N ATOM 468 NH2 ARG A 28 -0.247 -12.245 8.098 1.00 0.00 N ATOM 0 H ARG A 28 -3.302 -8.933 5.103 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.216 -8.549 2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.166 -10.851 4.484 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.282 -10.908 2.972 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.042 -8.844 3.575 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.984 -8.674 5.043 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.720 -11.143 4.432 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.314 -9.776 5.354 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.163 -10.512 6.588 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.976 -11.878 5.847 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.967 -12.957 7.245 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.162 -11.888 8.372 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.209 -12.963 8.661 1.00 0.00 H new ATOM 482 N TYR A 29 -4.599 -10.813 2.789 1.00 0.00 N ATOM 483 CA TYR A 29 -5.548 -11.638 1.987 1.00 0.00 C ATOM 484 C TYR A 29 -6.760 -10.782 1.617 1.00 0.00 C ATOM 485 O TYR A 29 -7.464 -11.058 0.666 1.00 0.00 O ATOM 486 CB TYR A 29 -6.003 -12.834 2.825 1.00 0.00 C ATOM 487 CG TYR A 29 -4.793 -13.524 3.414 1.00 0.00 C ATOM 488 CD1 TYR A 29 -4.025 -14.396 2.630 1.00 0.00 C ATOM 489 CD2 TYR A 29 -4.436 -13.288 4.747 1.00 0.00 C ATOM 490 CE1 TYR A 29 -2.904 -15.029 3.182 1.00 0.00 C ATOM 491 CE2 TYR A 29 -3.316 -13.920 5.298 1.00 0.00 C ATOM 492 CZ TYR A 29 -2.549 -14.791 4.515 1.00 0.00 C ATOM 493 OH TYR A 29 -1.443 -15.413 5.057 1.00 0.00 O ATOM 0 H TYR A 29 -4.746 -10.842 3.798 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.060 -11.994 1.080 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -6.669 -12.502 3.621 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.568 -13.531 2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.297 -14.580 1.601 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.027 -12.616 5.352 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.313 -15.702 2.578 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.043 -13.736 6.327 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.338 -15.137 5.991 1.00 0.00 H new ATOM 503 N ASN A 30 -7.004 -9.737 2.366 1.00 0.00 N ATOM 504 CA ASN A 30 -8.159 -8.842 2.068 1.00 0.00 C ATOM 505 C ASN A 30 -7.659 -7.669 1.231 1.00 0.00 C ATOM 506 O ASN A 30 -8.177 -6.572 1.297 1.00 0.00 O ATOM 507 CB ASN A 30 -8.753 -8.324 3.381 1.00 0.00 C ATOM 508 CG ASN A 30 -9.364 -9.486 4.166 1.00 0.00 C ATOM 509 OD1 ASN A 30 -9.816 -10.531 3.525 1.00 0.00 O flip ATOM 510 ND2 ASN A 30 -9.432 -9.445 5.379 1.00 0.00 N flip ATOM 0 H ASN A 30 -6.448 -9.465 3.177 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.928 -9.388 1.521 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.978 -7.839 3.975 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.514 -7.572 3.175 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.080 -8.631 5.882 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.841 -10.225 5.894 1.00 0.00 H new ATOM 517 N ALA A 31 -6.640 -7.893 0.449 1.00 0.00 N ATOM 518 CA ALA A 31 -6.092 -6.802 -0.395 1.00 0.00 C ATOM 519 C ALA A 31 -6.909 -6.711 -1.682 1.00 0.00 C ATOM 520 O ALA A 31 -6.404 -6.935 -2.762 1.00 0.00 O ATOM 521 CB ALA A 31 -4.631 -7.114 -0.731 1.00 0.00 C ATOM 0 H ALA A 31 -6.163 -8.790 0.360 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.146 -5.853 0.138 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.222 -6.316 -1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.054 -7.189 0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.576 -8.059 -1.272 1.00 0.00 H new ATOM 527 N TYR A 32 -8.178 -6.387 -1.575 1.00 0.00 N ATOM 528 CA TYR A 32 -9.035 -6.280 -2.794 1.00 0.00 C ATOM 529 C TYR A 32 -9.172 -4.790 -3.178 1.00 0.00 C ATOM 530 O TYR A 32 -9.786 -4.030 -2.458 1.00 0.00 O ATOM 531 CB TYR A 32 -10.420 -6.870 -2.505 1.00 0.00 C ATOM 532 CG TYR A 32 -11.055 -6.173 -1.332 1.00 0.00 C ATOM 533 CD1 TYR A 32 -10.743 -6.578 -0.032 1.00 0.00 C ATOM 534 CD2 TYR A 32 -11.967 -5.134 -1.545 1.00 0.00 C ATOM 535 CE1 TYR A 32 -11.342 -5.943 1.060 1.00 0.00 C ATOM 536 CE2 TYR A 32 -12.569 -4.501 -0.454 1.00 0.00 C ATOM 537 CZ TYR A 32 -12.255 -4.904 0.848 1.00 0.00 C ATOM 538 OH TYR A 32 -12.851 -4.280 1.924 1.00 0.00 O ATOM 0 H TYR A 32 -8.654 -6.193 -0.694 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.580 -6.832 -3.616 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -11.056 -6.768 -3.384 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.332 -7.936 -2.298 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -10.039 -7.381 0.129 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -12.206 -4.821 -2.551 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -11.100 -6.254 2.066 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -13.276 -3.701 -0.616 1.00 0.00 H new ATOM 0 HH TYR A 32 -12.339 -3.479 2.162 1.00 0.00 H new ATOM 548 N PRO A 33 -8.602 -4.359 -4.289 1.00 0.00 N ATOM 549 CA PRO A 33 -8.687 -2.926 -4.718 1.00 0.00 C ATOM 550 C PRO A 33 -10.121 -2.371 -4.679 1.00 0.00 C ATOM 551 O PRO A 33 -11.056 -3.003 -5.128 1.00 0.00 O ATOM 552 CB PRO A 33 -8.166 -2.948 -6.166 1.00 0.00 C ATOM 553 CG PRO A 33 -7.281 -4.151 -6.255 1.00 0.00 C ATOM 554 CD PRO A 33 -7.815 -5.167 -5.241 1.00 0.00 C ATOM 0 HA PRO A 33 -8.117 -2.279 -4.051 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.989 -3.013 -6.878 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -7.614 -2.037 -6.398 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.293 -4.567 -7.263 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -6.247 -3.888 -6.031 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.433 -5.924 -5.725 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.002 -5.692 -4.739 1.00 0.00 H new ATOM 562 N SER A 34 -10.295 -1.187 -4.152 1.00 0.00 N ATOM 563 CA SER A 34 -11.658 -0.594 -4.094 1.00 0.00 C ATOM 564 C SER A 34 -11.557 0.903 -3.782 1.00 0.00 C ATOM 565 O SER A 34 -10.602 1.361 -3.189 1.00 0.00 O ATOM 566 CB SER A 34 -12.474 -1.289 -3.001 1.00 0.00 C ATOM 567 OG SER A 34 -13.723 -0.625 -2.853 1.00 0.00 O ATOM 0 H SER A 34 -9.552 -0.608 -3.761 1.00 0.00 H new ATOM 0 HA SER A 34 -12.150 -0.730 -5.057 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.634 -2.336 -3.260 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.927 -1.274 -2.058 1.00 0.00 H new ATOM 0 HG SER A 34 -14.249 -1.069 -2.155 1.00 0.00 H new ATOM 573 N GLU A 35 -12.537 1.664 -4.183 1.00 0.00 N ATOM 574 CA GLU A 35 -12.515 3.130 -3.920 1.00 0.00 C ATOM 575 C GLU A 35 -12.593 3.378 -2.409 1.00 0.00 C ATOM 576 O GLU A 35 -11.985 4.289 -1.886 1.00 0.00 O ATOM 577 CB GLU A 35 -13.730 3.762 -4.602 1.00 0.00 C ATOM 578 CG GLU A 35 -13.663 5.288 -4.503 1.00 0.00 C ATOM 579 CD GLU A 35 -12.532 5.804 -5.394 1.00 0.00 C ATOM 580 OE1 GLU A 35 -11.979 5.009 -6.134 1.00 0.00 O ATOM 581 OE2 GLU A 35 -12.243 6.988 -5.322 1.00 0.00 O ATOM 0 H GLU A 35 -13.359 1.330 -4.686 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.595 3.568 -4.308 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.765 3.460 -5.649 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -14.646 3.401 -4.135 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.612 5.726 -4.811 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -13.493 5.590 -3.469 1.00 0.00 H new ATOM 588 N GLN A 36 -13.347 2.577 -1.706 1.00 0.00 N ATOM 589 CA GLN A 36 -13.473 2.770 -0.234 1.00 0.00 C ATOM 590 C GLN A 36 -12.121 2.523 0.443 1.00 0.00 C ATOM 591 O GLN A 36 -11.684 3.288 1.280 1.00 0.00 O ATOM 592 CB GLN A 36 -14.496 1.774 0.310 1.00 0.00 C ATOM 593 CG GLN A 36 -15.885 2.117 -0.232 1.00 0.00 C ATOM 594 CD GLN A 36 -16.897 1.078 0.259 1.00 0.00 C ATOM 595 OE1 GLN A 36 -16.561 0.207 1.036 1.00 0.00 O ATOM 596 NE2 GLN A 36 -18.129 1.136 -0.166 1.00 0.00 N ATOM 0 H GLN A 36 -13.881 1.797 -2.088 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.795 3.791 -0.028 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -14.221 0.760 0.019 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -14.503 1.803 1.400 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -16.180 3.113 0.099 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -15.867 2.136 -1.322 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -18.409 1.868 -0.818 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -18.812 0.449 0.154 1.00 0.00 H new ATOM 605 N GLU A 37 -11.462 1.451 0.095 1.00 0.00 N ATOM 606 CA GLU A 37 -10.145 1.144 0.720 1.00 0.00 C ATOM 607 C GLU A 37 -9.097 2.155 0.241 1.00 0.00 C ATOM 608 O GLU A 37 -8.322 2.678 1.019 1.00 0.00 O ATOM 609 CB GLU A 37 -9.717 -0.264 0.307 1.00 0.00 C ATOM 610 CG GLU A 37 -10.707 -1.296 0.857 1.00 0.00 C ATOM 611 CD GLU A 37 -10.661 -1.295 2.386 1.00 0.00 C ATOM 612 OE1 GLU A 37 -9.679 -0.816 2.928 1.00 0.00 O ATOM 613 OE2 GLU A 37 -11.609 -1.773 2.988 1.00 0.00 O ATOM 0 H GLU A 37 -11.781 0.773 -0.597 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.231 1.204 1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.672 -0.335 -0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.715 -0.473 0.682 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -11.716 -1.065 0.514 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.461 -2.288 0.477 1.00 0.00 H new ATOM 620 N LYS A 38 -9.067 2.432 -1.033 1.00 0.00 N ATOM 621 CA LYS A 38 -8.074 3.407 -1.567 1.00 0.00 C ATOM 622 C LYS A 38 -8.357 4.798 -0.997 1.00 0.00 C ATOM 623 O LYS A 38 -7.456 5.535 -0.652 1.00 0.00 O ATOM 624 CB LYS A 38 -8.173 3.448 -3.092 1.00 0.00 C ATOM 625 CG LYS A 38 -7.655 2.133 -3.676 1.00 0.00 C ATOM 626 CD LYS A 38 -7.781 2.166 -5.202 1.00 0.00 C ATOM 627 CE LYS A 38 -7.256 0.853 -5.782 1.00 0.00 C ATOM 628 NZ LYS A 38 -7.384 0.872 -7.267 1.00 0.00 N ATOM 0 H LYS A 38 -9.690 2.024 -1.730 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.070 3.098 -1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.208 3.609 -3.395 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.592 4.284 -3.482 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.614 1.981 -3.390 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.223 1.295 -3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.822 2.313 -5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.217 3.007 -5.607 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -6.213 0.711 -5.499 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.815 0.013 -5.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.073 -0.042 -7.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.377 1.039 -7.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.791 1.632 -7.657 1.00 0.00 H new ATOM 642 N ALA A 39 -9.603 5.169 -0.905 1.00 0.00 N ATOM 643 CA ALA A 39 -9.943 6.514 -0.366 1.00 0.00 C ATOM 644 C ALA A 39 -9.434 6.631 1.070 1.00 0.00 C ATOM 645 O ALA A 39 -8.850 7.625 1.456 1.00 0.00 O ATOM 646 CB ALA A 39 -11.459 6.686 -0.380 1.00 0.00 C ATOM 0 H ALA A 39 -10.402 4.598 -1.180 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.477 7.285 -0.979 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.717 7.669 0.013 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.826 6.596 -1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.918 5.915 0.239 1.00 0.00 H new ATOM 652 N LEU A 40 -9.653 5.627 1.867 1.00 0.00 N ATOM 653 CA LEU A 40 -9.182 5.682 3.275 1.00 0.00 C ATOM 654 C LEU A 40 -7.655 5.749 3.302 1.00 0.00 C ATOM 655 O LEU A 40 -7.067 6.529 4.025 1.00 0.00 O ATOM 656 CB LEU A 40 -9.655 4.420 4.002 1.00 0.00 C ATOM 657 CG LEU A 40 -9.173 4.428 5.483 1.00 0.00 C ATOM 658 CD1 LEU A 40 -10.290 3.924 6.405 1.00 0.00 C ATOM 659 CD2 LEU A 40 -7.946 3.514 5.651 1.00 0.00 C ATOM 0 H LEU A 40 -10.138 4.769 1.604 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.586 6.567 3.768 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.743 4.360 3.968 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.271 3.535 3.494 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.907 5.451 5.748 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.942 3.934 7.438 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -11.161 4.572 6.310 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.563 2.907 6.124 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.620 3.530 6.691 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.210 2.495 5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.137 3.869 5.012 1.00 0.00 H new ATOM 671 N LEU A 41 -7.012 4.931 2.516 1.00 0.00 N ATOM 672 CA LEU A 41 -5.524 4.932 2.484 1.00 0.00 C ATOM 673 C LEU A 41 -5.027 6.269 1.934 1.00 0.00 C ATOM 674 O LEU A 41 -4.062 6.832 2.409 1.00 0.00 O ATOM 675 CB LEU A 41 -5.045 3.796 1.577 1.00 0.00 C ATOM 676 CG LEU A 41 -5.360 2.436 2.221 1.00 0.00 C ATOM 677 CD1 LEU A 41 -5.068 1.323 1.207 1.00 0.00 C ATOM 678 CD2 LEU A 41 -4.510 2.223 3.492 1.00 0.00 C ATOM 0 H LEU A 41 -7.457 4.258 1.891 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.133 4.790 3.491 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.531 3.868 0.604 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.972 3.886 1.405 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.412 2.413 2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.289 0.355 1.656 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.690 1.464 0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.017 1.359 0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.749 1.255 3.931 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.452 2.252 3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.728 3.012 4.212 1.00 0.00 H new ATOM 690 N SER A 42 -5.675 6.772 0.922 1.00 0.00 N ATOM 691 CA SER A 42 -5.244 8.064 0.324 1.00 0.00 C ATOM 692 C SER A 42 -5.392 9.184 1.356 1.00 0.00 C ATOM 693 O SER A 42 -4.618 10.117 1.387 1.00 0.00 O ATOM 694 CB SER A 42 -6.120 8.366 -0.888 1.00 0.00 C ATOM 695 OG SER A 42 -7.478 8.433 -0.474 1.00 0.00 O ATOM 0 H SER A 42 -6.488 6.342 0.482 1.00 0.00 H new ATOM 0 HA SER A 42 -4.200 7.997 0.018 1.00 0.00 H new ATOM 0 HB2 SER A 42 -5.819 9.309 -1.344 1.00 0.00 H new ATOM 0 HB3 SER A 42 -5.995 7.592 -1.645 1.00 0.00 H new ATOM 0 HG SER A 42 -7.587 7.948 0.371 1.00 0.00 H new ATOM 701 N GLN A 43 -6.390 9.107 2.193 1.00 0.00 N ATOM 702 CA GLN A 43 -6.591 10.173 3.216 1.00 0.00 C ATOM 703 C GLN A 43 -5.470 10.113 4.259 1.00 0.00 C ATOM 704 O GLN A 43 -4.980 11.126 4.715 1.00 0.00 O ATOM 705 CB GLN A 43 -7.938 9.963 3.901 1.00 0.00 C ATOM 706 CG GLN A 43 -8.163 11.072 4.931 1.00 0.00 C ATOM 707 CD GLN A 43 -9.583 10.978 5.490 1.00 0.00 C ATOM 708 OE1 GLN A 43 -10.340 10.106 5.113 1.00 0.00 O ATOM 709 NE2 GLN A 43 -9.977 11.848 6.379 1.00 0.00 N ATOM 0 H GLN A 43 -7.075 8.352 2.213 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.573 11.149 2.731 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.739 9.970 3.162 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.962 8.988 4.388 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.437 10.983 5.739 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.008 12.047 4.469 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.340 12.579 6.694 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.922 11.797 6.759 1.00 0.00 H new ATOM 718 N GLN A 44 -5.071 8.934 4.651 1.00 0.00 N ATOM 719 CA GLN A 44 -3.993 8.813 5.673 1.00 0.00 C ATOM 720 C GLN A 44 -2.684 9.365 5.106 1.00 0.00 C ATOM 721 O GLN A 44 -1.944 10.053 5.779 1.00 0.00 O ATOM 722 CB GLN A 44 -3.805 7.338 6.033 1.00 0.00 C ATOM 723 CG GLN A 44 -5.067 6.799 6.711 1.00 0.00 C ATOM 724 CD GLN A 44 -5.270 7.502 8.054 1.00 0.00 C ATOM 725 OE1 GLN A 44 -4.377 7.533 8.877 1.00 0.00 O ATOM 726 NE2 GLN A 44 -6.414 8.074 8.310 1.00 0.00 N ATOM 0 H GLN A 44 -5.445 8.049 4.308 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.270 9.379 6.563 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.590 6.760 5.134 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.948 7.224 6.697 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.934 6.961 6.070 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.979 5.723 6.862 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.163 8.048 7.619 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.559 8.548 9.202 1.00 0.00 H new ATOM 735 N THR A 45 -2.393 9.064 3.869 1.00 0.00 N ATOM 736 CA THR A 45 -1.134 9.565 3.247 1.00 0.00 C ATOM 737 C THR A 45 -1.451 10.836 2.456 1.00 0.00 C ATOM 738 O THR A 45 -0.575 11.479 1.918 1.00 0.00 O ATOM 739 CB THR A 45 -0.579 8.491 2.306 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.470 8.323 1.212 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.444 7.169 3.065 1.00 0.00 C ATOM 0 H THR A 45 -2.976 8.490 3.260 1.00 0.00 H new ATOM 0 HA THR A 45 -0.393 9.787 4.015 1.00 0.00 H new ATOM 0 HB THR A 45 0.400 8.796 1.936 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.269 7.841 1.512 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.049 6.404 2.396 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.236 7.301 3.907 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.422 6.859 3.433 1.00 0.00 H new ATOM 749 N HIS A 46 -2.710 11.195 2.387 1.00 0.00 N ATOM 750 CA HIS A 46 -3.118 12.420 1.637 1.00 0.00 C ATOM 751 C HIS A 46 -2.631 12.322 0.187 1.00 0.00 C ATOM 752 O HIS A 46 -2.631 13.291 -0.547 1.00 0.00 O ATOM 753 CB HIS A 46 -2.531 13.668 2.312 1.00 0.00 C ATOM 754 CG HIS A 46 -3.174 13.853 3.660 1.00 0.00 C ATOM 755 ND1 HIS A 46 -2.650 13.291 4.814 1.00 0.00 N ATOM 756 CD2 HIS A 46 -4.302 14.529 4.051 1.00 0.00 C ATOM 757 CE1 HIS A 46 -3.456 13.636 5.835 1.00 0.00 C ATOM 758 NE2 HIS A 46 -4.478 14.392 5.425 1.00 0.00 N ATOM 0 H HIS A 46 -3.478 10.685 2.823 1.00 0.00 H new ATOM 0 HA HIS A 46 -4.205 12.500 1.642 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.452 13.562 2.423 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.703 14.547 1.690 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.954 15.083 3.393 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -3.296 13.338 6.861 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -5.227 14.785 5.996 1.00 0.00 H new ATOM 766 N LEU A 47 -2.220 11.155 -0.230 1.00 0.00 N ATOM 767 CA LEU A 47 -1.732 10.987 -1.629 1.00 0.00 C ATOM 768 C LEU A 47 -2.912 10.874 -2.599 1.00 0.00 C ATOM 769 O LEU A 47 -4.029 10.593 -2.214 1.00 0.00 O ATOM 770 CB LEU A 47 -0.885 9.720 -1.721 1.00 0.00 C ATOM 771 CG LEU A 47 0.406 9.893 -0.910 1.00 0.00 C ATOM 772 CD1 LEU A 47 1.133 8.548 -0.844 1.00 0.00 C ATOM 773 CD2 LEU A 47 1.324 10.949 -1.564 1.00 0.00 C ATOM 0 H LEU A 47 -2.201 10.309 0.339 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.134 11.858 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.449 8.867 -1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.644 9.508 -2.763 1.00 0.00 H new ATOM 0 HG LEU A 47 0.154 10.233 0.094 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.053 8.659 -0.270 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.491 7.811 -0.362 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.374 8.215 -1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.234 11.056 -0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.583 10.631 -2.574 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.804 11.906 -1.607 1.00 0.00 H new ATOM 785 N SER A 48 -2.662 11.107 -3.859 1.00 0.00 N ATOM 786 CA SER A 48 -3.749 11.034 -4.871 1.00 0.00 C ATOM 787 C SER A 48 -4.152 9.574 -5.119 1.00 0.00 C ATOM 788 O SER A 48 -3.425 8.651 -4.808 1.00 0.00 O ATOM 789 CB SER A 48 -3.251 11.654 -6.179 1.00 0.00 C ATOM 790 OG SER A 48 -3.268 13.069 -6.059 1.00 0.00 O ATOM 0 H SER A 48 -1.743 11.347 -4.231 1.00 0.00 H new ATOM 0 HA SER A 48 -4.619 11.579 -4.503 1.00 0.00 H new ATOM 0 HB2 SER A 48 -2.241 11.307 -6.399 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.884 11.339 -7.009 1.00 0.00 H new ATOM 0 HG SER A 48 -2.948 13.472 -6.893 1.00 0.00 H new ATOM 796 N THR A 49 -5.311 9.371 -5.678 1.00 0.00 N ATOM 797 CA THR A 49 -5.789 7.987 -5.957 1.00 0.00 C ATOM 798 C THR A 49 -4.825 7.297 -6.927 1.00 0.00 C ATOM 799 O THR A 49 -4.459 6.153 -6.748 1.00 0.00 O ATOM 800 CB THR A 49 -7.174 8.072 -6.597 1.00 0.00 C ATOM 801 OG1 THR A 49 -7.992 8.948 -5.833 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.807 6.683 -6.636 1.00 0.00 C ATOM 0 H THR A 49 -5.955 10.111 -5.957 1.00 0.00 H new ATOM 0 HA THR A 49 -5.836 7.415 -5.030 1.00 0.00 H new ATOM 0 HB THR A 49 -7.083 8.453 -7.614 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.881 9.006 -6.242 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.795 6.746 -7.093 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.178 6.013 -7.222 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.901 6.297 -5.621 1.00 0.00 H new ATOM 810 N LEU A 50 -4.418 7.981 -7.960 1.00 0.00 N ATOM 811 CA LEU A 50 -3.483 7.370 -8.946 1.00 0.00 C ATOM 812 C LEU A 50 -2.156 7.039 -8.254 1.00 0.00 C ATOM 813 O LEU A 50 -1.551 6.016 -8.503 1.00 0.00 O ATOM 814 CB LEU A 50 -3.241 8.363 -10.089 1.00 0.00 C ATOM 815 CG LEU A 50 -4.402 8.300 -11.085 1.00 0.00 C ATOM 816 CD1 LEU A 50 -5.709 8.647 -10.368 1.00 0.00 C ATOM 817 CD2 LEU A 50 -4.157 9.307 -12.212 1.00 0.00 C ATOM 0 H LEU A 50 -4.694 8.941 -8.165 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.915 6.453 -9.347 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.145 9.373 -9.691 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.304 8.129 -10.594 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.472 7.295 -11.501 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -6.536 8.602 -11.077 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.883 7.934 -9.562 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.641 9.653 -9.953 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.982 9.265 -12.923 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.089 10.311 -11.794 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.225 9.063 -12.722 1.00 0.00 H new ATOM 829 N GLN A 51 -1.691 7.906 -7.399 1.00 0.00 N ATOM 830 CA GLN A 51 -0.399 7.650 -6.701 1.00 0.00 C ATOM 831 C GLN A 51 -0.527 6.390 -5.841 1.00 0.00 C ATOM 832 O GLN A 51 0.354 5.556 -5.806 1.00 0.00 O ATOM 833 CB GLN A 51 -0.080 8.846 -5.805 1.00 0.00 C ATOM 834 CG GLN A 51 1.305 8.681 -5.175 1.00 0.00 C ATOM 835 CD GLN A 51 2.372 8.751 -6.265 1.00 0.00 C ATOM 836 OE1 GLN A 51 2.242 9.502 -7.210 1.00 0.00 O ATOM 837 NE2 GLN A 51 3.431 7.999 -6.169 1.00 0.00 N ATOM 0 H GLN A 51 -2.150 8.783 -7.152 1.00 0.00 H new ATOM 0 HA GLN A 51 0.398 7.509 -7.431 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.115 9.766 -6.388 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -0.835 8.936 -5.023 1.00 0.00 H new ATOM 0 HG2 GLN A 51 1.475 9.463 -4.434 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.367 7.727 -4.652 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.539 7.369 -5.374 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.153 8.040 -6.888 1.00 0.00 H new ATOM 846 N VAL A 52 -1.616 6.255 -5.141 1.00 0.00 N ATOM 847 CA VAL A 52 -1.811 5.061 -4.274 1.00 0.00 C ATOM 848 C VAL A 52 -1.912 3.803 -5.143 1.00 0.00 C ATOM 849 O VAL A 52 -1.355 2.773 -4.827 1.00 0.00 O ATOM 850 CB VAL A 52 -3.097 5.235 -3.467 1.00 0.00 C ATOM 851 CG1 VAL A 52 -3.404 3.948 -2.698 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.927 6.391 -2.477 1.00 0.00 C ATOM 0 H VAL A 52 -2.385 6.925 -5.132 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.964 4.957 -3.596 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.920 5.454 -4.147 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.322 4.077 -2.124 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.529 3.125 -3.401 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.581 3.724 -2.020 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.844 6.515 -1.901 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.101 6.172 -1.800 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.715 7.310 -3.024 1.00 0.00 H new ATOM 862 N CYS A 53 -2.641 3.875 -6.220 1.00 0.00 N ATOM 863 CA CYS A 53 -2.799 2.681 -7.097 1.00 0.00 C ATOM 864 C CYS A 53 -1.446 2.276 -7.690 1.00 0.00 C ATOM 865 O CYS A 53 -1.111 1.109 -7.752 1.00 0.00 O ATOM 866 CB CYS A 53 -3.760 3.027 -8.232 1.00 0.00 C ATOM 867 SG CYS A 53 -5.402 3.374 -7.554 1.00 0.00 S ATOM 0 H CYS A 53 -3.136 4.711 -6.532 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.190 1.851 -6.508 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.392 3.893 -8.782 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.815 2.200 -8.940 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.429 4.584 -7.081 1.00 0.00 H new ATOM 873 N ASN A 54 -0.667 3.222 -8.136 1.00 0.00 N ATOM 874 CA ASN A 54 0.656 2.877 -8.730 1.00 0.00 C ATOM 875 C ASN A 54 1.554 2.253 -7.656 1.00 0.00 C ATOM 876 O ASN A 54 2.181 1.233 -7.868 1.00 0.00 O ATOM 877 CB ASN A 54 1.312 4.155 -9.251 1.00 0.00 C ATOM 878 CG ASN A 54 0.546 4.686 -10.465 1.00 0.00 C ATOM 879 OD1 ASN A 54 -0.365 3.944 -11.035 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 0.773 5.798 -10.897 1.00 0.00 N flip ATOM 0 H ASN A 54 -0.888 4.218 -8.115 1.00 0.00 H new ATOM 0 HA ASN A 54 0.519 2.167 -9.545 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.330 4.910 -8.465 1.00 0.00 H new ATOM 0 HB3 ASN A 54 2.348 3.955 -9.525 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.484 6.381 -10.455 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.253 6.149 -11.701 1.00 0.00 H new ATOM 887 N TRP A 55 1.612 2.862 -6.505 1.00 0.00 N ATOM 888 CA TRP A 55 2.457 2.321 -5.403 1.00 0.00 C ATOM 889 C TRP A 55 1.863 0.999 -4.909 1.00 0.00 C ATOM 890 O TRP A 55 2.569 0.068 -4.582 1.00 0.00 O ATOM 891 CB TRP A 55 2.493 3.333 -4.257 1.00 0.00 C ATOM 892 CG TRP A 55 3.228 2.751 -3.093 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.547 2.917 -2.844 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.714 1.906 -2.025 1.00 0.00 C ATOM 895 NE1 TRP A 55 4.872 2.237 -1.685 1.00 0.00 N ATOM 896 CE2 TRP A 55 3.778 1.596 -1.144 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.439 1.384 -1.735 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.583 0.796 -0.018 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.240 0.579 -0.602 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.312 0.285 0.254 1.00 0.00 C ATOM 0 H TRP A 55 1.106 3.718 -6.278 1.00 0.00 H new ATOM 0 HA TRP A 55 3.470 2.145 -5.765 1.00 0.00 H new ATOM 0 HB2 TRP A 55 2.981 4.251 -4.585 1.00 0.00 H new ATOM 0 HB3 TRP A 55 1.478 3.599 -3.962 1.00 0.00 H new ATOM 0 HD1 TRP A 55 5.234 3.488 -3.451 1.00 0.00 H new ATOM 0 HE1 TRP A 55 5.808 2.213 -1.279 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.608 1.604 -2.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.410 0.573 0.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.258 0.184 -0.389 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.154 -0.336 1.123 1.00 0.00 H new ATOM 911 N PHE A 56 0.563 0.925 -4.838 1.00 0.00 N ATOM 912 CA PHE A 56 -0.100 -0.318 -4.352 1.00 0.00 C ATOM 913 C PHE A 56 0.301 -1.504 -5.231 1.00 0.00 C ATOM 914 O PHE A 56 0.625 -2.568 -4.743 1.00 0.00 O ATOM 915 CB PHE A 56 -1.616 -0.127 -4.425 1.00 0.00 C ATOM 916 CG PHE A 56 -2.308 -1.400 -4.000 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.347 -1.754 -2.647 1.00 0.00 C ATOM 918 CD2 PHE A 56 -2.909 -2.228 -4.958 1.00 0.00 C ATOM 919 CE1 PHE A 56 -2.989 -2.933 -2.251 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.549 -3.407 -4.561 1.00 0.00 C ATOM 921 CZ PHE A 56 -3.590 -3.760 -3.208 1.00 0.00 C ATOM 0 H PHE A 56 -0.074 1.678 -5.098 1.00 0.00 H new ATOM 0 HA PHE A 56 0.207 -0.517 -3.325 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -1.920 0.697 -3.780 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -1.911 0.138 -5.440 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.882 -1.118 -1.908 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -2.878 -1.956 -6.003 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.021 -3.205 -1.206 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -4.012 -4.045 -5.299 1.00 0.00 H new ATOM 0 HZ PHE A 56 -4.085 -4.670 -2.902 1.00 0.00 H new ATOM 931 N ILE A 57 0.270 -1.335 -6.521 1.00 0.00 N ATOM 932 CA ILE A 57 0.639 -2.459 -7.425 1.00 0.00 C ATOM 933 C ILE A 57 2.111 -2.835 -7.208 1.00 0.00 C ATOM 934 O ILE A 57 2.460 -3.995 -7.134 1.00 0.00 O ATOM 935 CB ILE A 57 0.424 -2.016 -8.876 1.00 0.00 C ATOM 936 CG1 ILE A 57 -1.076 -1.829 -9.132 1.00 0.00 C ATOM 937 CG2 ILE A 57 0.976 -3.077 -9.833 1.00 0.00 C ATOM 938 CD1 ILE A 57 -1.283 -1.138 -10.483 1.00 0.00 C ATOM 0 H ILE A 57 0.006 -0.468 -6.989 1.00 0.00 H new ATOM 0 HA ILE A 57 0.018 -3.328 -7.209 1.00 0.00 H new ATOM 0 HB ILE A 57 0.947 -1.075 -9.046 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -1.580 -2.796 -9.125 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.520 -1.233 -8.335 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.820 -2.755 -10.863 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.043 -3.210 -9.653 1.00 0.00 H new ATOM 0 HG23 ILE A 57 0.459 -4.022 -9.666 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -2.350 -1.005 -10.664 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -0.793 -0.164 -10.473 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -0.854 -1.752 -11.275 1.00 0.00 H new ATOM 950 N ASN A 58 2.977 -1.863 -7.115 1.00 0.00 N ATOM 951 CA ASN A 58 4.424 -2.168 -6.912 1.00 0.00 C ATOM 952 C ASN A 58 4.656 -2.754 -5.513 1.00 0.00 C ATOM 953 O ASN A 58 5.335 -3.752 -5.350 1.00 0.00 O ATOM 954 CB ASN A 58 5.222 -0.873 -7.060 1.00 0.00 C ATOM 955 CG ASN A 58 6.704 -1.144 -6.799 1.00 0.00 C ATOM 956 OD1 ASN A 58 7.263 -2.088 -7.319 1.00 0.00 O ATOM 957 ND2 ASN A 58 7.368 -0.346 -6.009 1.00 0.00 N ATOM 0 H ASN A 58 2.746 -0.871 -7.171 1.00 0.00 H new ATOM 0 HA ASN A 58 4.747 -2.899 -7.653 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.089 -0.466 -8.062 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.851 -0.125 -6.360 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.357 -0.515 -5.828 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.898 0.447 -5.572 1.00 0.00 H new ATOM 964 N ALA A 59 4.106 -2.139 -4.504 1.00 0.00 N ATOM 965 CA ALA A 59 4.300 -2.651 -3.119 1.00 0.00 C ATOM 966 C ALA A 59 3.644 -4.025 -2.979 1.00 0.00 C ATOM 967 O ALA A 59 4.174 -4.920 -2.356 1.00 0.00 O ATOM 968 CB ALA A 59 3.661 -1.671 -2.134 1.00 0.00 C ATOM 0 H ALA A 59 3.529 -1.301 -4.579 1.00 0.00 H new ATOM 0 HA ALA A 59 5.365 -2.745 -2.907 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.798 -2.037 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.133 -0.694 -2.235 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.596 -1.583 -2.348 1.00 0.00 H new ATOM 974 N ARG A 60 2.489 -4.192 -3.556 1.00 0.00 N ATOM 975 CA ARG A 60 1.786 -5.501 -3.464 1.00 0.00 C ATOM 976 C ARG A 60 2.622 -6.568 -4.167 1.00 0.00 C ATOM 977 O ARG A 60 2.754 -7.676 -3.692 1.00 0.00 O ATOM 978 CB ARG A 60 0.418 -5.393 -4.143 1.00 0.00 C ATOM 979 CG ARG A 60 -0.351 -6.707 -3.972 1.00 0.00 C ATOM 980 CD ARG A 60 -1.722 -6.599 -4.645 1.00 0.00 C ATOM 981 NE ARG A 60 -1.547 -6.439 -6.118 1.00 0.00 N ATOM 982 CZ ARG A 60 -1.425 -7.489 -6.888 1.00 0.00 C ATOM 983 NH1 ARG A 60 -1.453 -8.689 -6.378 1.00 0.00 N ATOM 984 NH2 ARG A 60 -1.278 -7.336 -8.176 1.00 0.00 N ATOM 0 H ARG A 60 1.999 -3.475 -4.090 1.00 0.00 H new ATOM 0 HA ARG A 60 1.649 -5.773 -2.417 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.150 -4.570 -3.709 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.544 -5.170 -5.202 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.215 -7.529 -4.410 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.473 -6.932 -2.912 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -2.313 -7.490 -4.434 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.271 -5.749 -4.240 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.522 -5.505 -6.527 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.571 -8.813 -5.372 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.357 -9.503 -6.985 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -1.259 -6.399 -8.579 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.183 -8.153 -8.779 1.00 0.00 H new ATOM 998 N ARG A 61 3.174 -6.237 -5.303 1.00 0.00 N ATOM 999 CA ARG A 61 3.992 -7.219 -6.067 1.00 0.00 C ATOM 1000 C ARG A 61 5.345 -7.417 -5.387 1.00 0.00 C ATOM 1001 O ARG A 61 6.084 -8.319 -5.723 1.00 0.00 O ATOM 1002 CB ARG A 61 4.210 -6.686 -7.483 1.00 0.00 C ATOM 1003 CG ARG A 61 2.889 -6.691 -8.269 1.00 0.00 C ATOM 1004 CD ARG A 61 2.596 -8.092 -8.825 1.00 0.00 C ATOM 1005 NE ARG A 61 1.433 -8.017 -9.751 1.00 0.00 N ATOM 1006 CZ ARG A 61 0.837 -9.110 -10.140 1.00 0.00 C ATOM 1007 NH1 ARG A 61 1.245 -10.268 -9.702 1.00 0.00 N ATOM 1008 NH2 ARG A 61 -0.166 -9.042 -10.968 1.00 0.00 N ATOM 0 H ARG A 61 3.091 -5.318 -5.738 1.00 0.00 H new ATOM 0 HA ARG A 61 3.470 -8.175 -6.102 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.610 -5.673 -7.439 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.949 -7.299 -7.999 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.073 -6.373 -7.621 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.944 -5.973 -9.087 1.00 0.00 H new ATOM 0 HD2 ARG A 61 3.470 -8.478 -9.350 1.00 0.00 H new ATOM 0 HD3 ARG A 61 2.383 -8.783 -8.009 1.00 0.00 H new ATOM 0 HE ARG A 61 1.102 -7.111 -10.081 1.00 0.00 H new ATOM 0 HH11 ARG A 61 2.031 -10.320 -9.054 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.778 -11.122 -10.007 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.484 -8.135 -11.311 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -0.634 -9.895 -11.274 1.00 0.00 H new ATOM 1022 N ARG A 62 5.679 -6.573 -4.446 1.00 0.00 N ATOM 1023 CA ARG A 62 6.987 -6.704 -3.732 1.00 0.00 C ATOM 1024 C ARG A 62 6.745 -7.147 -2.284 1.00 0.00 C ATOM 1025 O ARG A 62 7.677 -7.414 -1.552 1.00 0.00 O ATOM 1026 CB ARG A 62 7.695 -5.350 -3.746 1.00 0.00 C ATOM 1027 CG ARG A 62 8.141 -5.031 -5.177 1.00 0.00 C ATOM 1028 CD ARG A 62 8.762 -3.635 -5.219 1.00 0.00 C ATOM 1029 NE ARG A 62 9.977 -3.605 -4.352 1.00 0.00 N ATOM 1030 CZ ARG A 62 11.144 -3.954 -4.828 1.00 0.00 C ATOM 1031 NH1 ARG A 62 11.263 -4.332 -6.071 1.00 0.00 N ATOM 1032 NH2 ARG A 62 12.195 -3.924 -4.054 1.00 0.00 N ATOM 0 H ARG A 62 5.099 -5.793 -4.138 1.00 0.00 H new ATOM 0 HA ARG A 62 7.606 -7.450 -4.230 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.026 -4.572 -3.379 1.00 0.00 H new ATOM 0 HB3 ARG A 62 8.557 -5.370 -3.079 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.864 -5.772 -5.518 1.00 0.00 H new ATOM 0 HG3 ARG A 62 7.289 -5.082 -5.855 1.00 0.00 H new ATOM 0 HD2 ARG A 62 9.027 -3.374 -6.244 1.00 0.00 H new ATOM 0 HD3 ARG A 62 8.040 -2.894 -4.877 1.00 0.00 H new ATOM 0 HE ARG A 62 9.896 -3.309 -3.379 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.443 -4.356 -6.677 1.00 0.00 H new ATOM 0 HH12 ARG A 62 12.176 -4.603 -6.436 1.00 0.00 H new ATOM 0 HH21 ARG A 62 12.104 -3.629 -3.082 1.00 0.00 H new ATOM 0 HH22 ARG A 62 13.107 -4.195 -4.422 1.00 0.00 H new ATOM 1046 N LEU A 63 5.502 -7.211 -1.860 1.00 0.00 N ATOM 1047 CA LEU A 63 5.190 -7.619 -0.448 1.00 0.00 C ATOM 1048 C LEU A 63 4.442 -8.956 -0.408 1.00 0.00 C ATOM 1049 O LEU A 63 4.949 -9.940 0.092 1.00 0.00 O ATOM 1050 CB LEU A 63 4.312 -6.545 0.195 1.00 0.00 C ATOM 1051 CG LEU A 63 5.138 -5.273 0.439 1.00 0.00 C ATOM 1052 CD1 LEU A 63 4.193 -4.128 0.822 1.00 0.00 C ATOM 1053 CD2 LEU A 63 6.170 -5.498 1.567 1.00 0.00 C ATOM 0 H LEU A 63 4.686 -6.997 -2.434 1.00 0.00 H new ATOM 0 HA LEU A 63 6.129 -7.731 0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.464 -6.320 -0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.905 -6.911 1.137 1.00 0.00 H new ATOM 0 HG LEU A 63 5.678 -5.021 -0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.772 -3.221 0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.484 -3.955 0.012 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.650 -4.392 1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.744 -4.584 1.723 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.650 -5.762 2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.845 -6.307 1.287 1.00 0.00 H new ATOM 1065 N LEU A 64 3.231 -8.985 -0.901 1.00 0.00 N ATOM 1066 CA LEU A 64 2.421 -10.241 -0.867 1.00 0.00 C ATOM 1067 C LEU A 64 3.290 -11.475 -1.170 1.00 0.00 C ATOM 1068 O LEU A 64 3.425 -12.342 -0.341 1.00 0.00 O ATOM 1069 CB LEU A 64 1.269 -10.132 -1.889 1.00 0.00 C ATOM 1070 CG LEU A 64 -0.039 -9.752 -1.185 1.00 0.00 C ATOM 1071 CD1 LEU A 64 0.120 -8.383 -0.507 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -1.170 -9.706 -2.222 1.00 0.00 C ATOM 0 H LEU A 64 2.764 -8.186 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 64 2.011 -10.365 0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.514 -9.384 -2.643 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.146 -11.082 -2.410 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.281 -10.493 -0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.811 -8.114 -0.007 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.925 -8.431 0.226 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.359 -7.630 -1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.104 -9.436 -1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.934 -8.964 -2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -1.275 -10.685 -2.689 1.00 0.00 H new ATOM 1084 N PRO A 65 3.864 -11.572 -2.341 1.00 0.00 N ATOM 1085 CA PRO A 65 4.702 -12.742 -2.711 1.00 0.00 C ATOM 1086 C PRO A 65 5.558 -13.234 -1.534 1.00 0.00 C ATOM 1087 O PRO A 65 5.609 -14.410 -1.236 1.00 0.00 O ATOM 1088 CB PRO A 65 5.606 -12.207 -3.839 1.00 0.00 C ATOM 1089 CG PRO A 65 4.932 -10.969 -4.380 1.00 0.00 C ATOM 1090 CD PRO A 65 3.774 -10.598 -3.435 1.00 0.00 C ATOM 0 HA PRO A 65 4.094 -13.596 -3.008 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.601 -11.973 -3.460 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.731 -12.954 -4.623 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.645 -10.147 -4.448 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.557 -11.150 -5.387 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.874 -9.577 -3.066 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.812 -10.660 -3.943 1.00 0.00 H new