USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 411 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 14 TYR OH : rot 116:sc= 0.056 USER MOD Set 1.2: A 50 GLN :FLIP amide:sc= -0.908 F(o=-1.9!,f=-0.85) USER MOD Single : A 12 THR OG1 : rot 32:sc= 0.118 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -2.48! C(o=-2.5!,f=-3.6!) USER MOD Single : A 23 GLN : amide:sc= -0.0489 K(o=-0.049,f=-1.2) USER MOD Single : A 27 GLN : amide:sc= -0.0172 X(o=-0.017,f=-0.38) USER MOD Single : A 28 LYS NZ :NH3+ -132:sc= -0.408 (180deg=-0.883) USER MOD Single : A 29 THR OG1 : rot -84:sc= 1.26 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.0881 USER MOD Single : A 48 GLN : amide:sc= -0.281 K(o=-0.28,f=-1.3) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -156:sc= -0.716 (180deg=-1.19) USER MOD Single : A 56 GLN : amide:sc= -0.0297 K(o=-0.03,f=-1.5) USER MOD Single : A 57 ASN : amide:sc= -0.0387 K(o=-0.039,f=-1.4) USER MOD Single : A 58 LYS NZ :NH3+ -130:sc= -0.363 (180deg=-2.82!) USER MOD ----------------------------------------------------------------- ATOM 150 N THR A 12 -0.847 12.224 -5.238 1.00 0.00 N ATOM 151 CA THR A 12 -0.046 11.074 -4.839 1.00 0.00 C ATOM 152 C THR A 12 -0.429 9.832 -5.636 1.00 0.00 C ATOM 153 O THR A 12 -1.542 9.735 -6.153 1.00 0.00 O ATOM 154 CB THR A 12 -0.204 10.773 -3.336 1.00 0.00 C ATOM 155 OG1 THR A 12 0.090 11.946 -2.569 1.00 0.00 O ATOM 156 CG2 THR A 12 0.717 9.639 -2.911 1.00 0.00 C ATOM 0 HA THR A 12 0.994 11.328 -5.045 1.00 0.00 H new ATOM 0 HB THR A 12 -1.235 10.469 -3.155 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.174 12.743 -3.075 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.588 9.445 -1.846 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.472 8.740 -3.476 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.752 9.919 -3.106 1.00 0.00 H new ATOM 164 N ILE A 13 0.499 8.886 -5.732 1.00 0.00 N ATOM 165 CA ILE A 13 0.256 7.650 -6.465 1.00 0.00 C ATOM 166 C ILE A 13 -1.052 6.999 -6.027 1.00 0.00 C ATOM 167 O ILE A 13 -1.594 6.141 -6.724 1.00 0.00 O ATOM 168 CB ILE A 13 1.407 6.645 -6.272 1.00 0.00 C ATOM 169 CG1 ILE A 13 2.741 7.284 -6.661 1.00 0.00 C ATOM 170 CG2 ILE A 13 1.155 5.388 -7.091 1.00 0.00 C ATOM 171 CD1 ILE A 13 2.822 7.671 -8.121 1.00 0.00 C ATOM 0 H ILE A 13 1.426 8.952 -5.311 1.00 0.00 H new ATOM 0 HA ILE A 13 0.191 7.916 -7.520 1.00 0.00 H new ATOM 0 HB ILE A 13 1.454 6.365 -5.220 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.902 8.171 -6.049 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.548 6.588 -6.432 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.977 4.687 -6.944 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.222 4.925 -6.770 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.085 5.650 -8.147 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.795 8.118 -8.326 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.693 6.783 -8.740 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.037 8.391 -8.351 1.00 0.00 H new ATOM 183 N TYR A 14 -1.555 7.414 -4.870 1.00 0.00 N ATOM 184 CA TYR A 14 -2.799 6.871 -4.338 1.00 0.00 C ATOM 185 C TYR A 14 -3.653 7.973 -3.719 1.00 0.00 C ATOM 186 O TYR A 14 -3.168 8.778 -2.924 1.00 0.00 O ATOM 187 CB TYR A 14 -2.504 5.791 -3.296 1.00 0.00 C ATOM 188 CG TYR A 14 -2.107 4.462 -3.896 1.00 0.00 C ATOM 189 CD1 TYR A 14 -0.821 4.251 -4.379 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.018 3.415 -3.980 1.00 0.00 C ATOM 191 CE1 TYR A 14 -0.454 3.039 -4.929 1.00 0.00 C ATOM 192 CE2 TYR A 14 -2.659 2.199 -4.528 1.00 0.00 C ATOM 193 CZ TYR A 14 -1.376 2.015 -5.001 1.00 0.00 C ATOM 194 OH TYR A 14 -1.014 0.805 -5.547 1.00 0.00 O ATOM 0 H TYR A 14 -1.120 8.125 -4.282 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.355 6.427 -5.164 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.704 6.138 -2.642 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.387 5.649 -2.672 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.096 5.049 -4.323 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.023 3.555 -3.611 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.549 2.893 -5.301 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.379 1.396 -4.586 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.069 0.107 -4.861 1.00 0.00 H new ATOM 204 N SER A 15 -4.930 8.001 -4.088 1.00 0.00 N ATOM 205 CA SER A 15 -5.853 9.005 -3.572 1.00 0.00 C ATOM 206 C SER A 15 -5.940 8.931 -2.051 1.00 0.00 C ATOM 207 O SER A 15 -5.813 7.858 -1.462 1.00 0.00 O ATOM 208 CB SER A 15 -7.242 8.813 -4.184 1.00 0.00 C ATOM 209 OG SER A 15 -7.296 9.334 -5.500 1.00 0.00 O ATOM 0 H SER A 15 -5.349 7.340 -4.742 1.00 0.00 H new ATOM 0 HA SER A 15 -5.474 9.989 -3.849 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.493 7.752 -4.199 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.988 9.308 -3.563 1.00 0.00 H new ATOM 0 HG SER A 15 -8.193 9.197 -5.869 1.00 0.00 H new ATOM 215 N SER A 16 -6.158 10.081 -1.421 1.00 0.00 N ATOM 216 CA SER A 16 -6.259 10.150 0.032 1.00 0.00 C ATOM 217 C SER A 16 -7.303 9.166 0.552 1.00 0.00 C ATOM 218 O SER A 16 -7.207 8.678 1.678 1.00 0.00 O ATOM 219 CB SER A 16 -6.616 11.570 0.474 1.00 0.00 C ATOM 220 OG SER A 16 -7.918 11.926 0.042 1.00 0.00 O ATOM 0 H SER A 16 -6.268 10.978 -1.894 1.00 0.00 H new ATOM 0 HA SER A 16 -5.290 9.880 0.451 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.557 11.642 1.560 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.890 12.274 0.068 1.00 0.00 H new ATOM 0 HG SER A 16 -8.123 12.837 0.338 1.00 0.00 H new ATOM 226 N PHE A 17 -8.301 8.879 -0.278 1.00 0.00 N ATOM 227 CA PHE A 17 -9.364 7.955 0.096 1.00 0.00 C ATOM 228 C PHE A 17 -8.868 6.512 0.063 1.00 0.00 C ATOM 229 O PHE A 17 -9.169 5.721 0.956 1.00 0.00 O ATOM 230 CB PHE A 17 -10.562 8.115 -0.842 1.00 0.00 C ATOM 231 CG PHE A 17 -11.498 6.940 -0.826 1.00 0.00 C ATOM 232 CD1 PHE A 17 -11.223 5.808 -1.576 1.00 0.00 C ATOM 233 CD2 PHE A 17 -12.653 6.969 -0.061 1.00 0.00 C ATOM 234 CE1 PHE A 17 -12.082 4.725 -1.563 1.00 0.00 C ATOM 235 CE2 PHE A 17 -13.515 5.889 -0.043 1.00 0.00 C ATOM 236 CZ PHE A 17 -13.230 4.766 -0.796 1.00 0.00 C ATOM 0 H PHE A 17 -8.395 9.273 -1.214 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.674 8.191 1.114 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.114 9.013 -0.563 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -10.199 8.267 -1.859 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.327 5.771 -2.178 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -12.882 7.845 0.528 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -11.856 3.848 -2.152 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -14.411 5.923 0.559 1.00 0.00 H new ATOM 0 HZ PHE A 17 -13.904 3.922 -0.785 1.00 0.00 H new ATOM 246 N GLN A 18 -8.106 6.179 -0.974 1.00 0.00 N ATOM 247 CA GLN A 18 -7.568 4.832 -1.124 1.00 0.00 C ATOM 248 C GLN A 18 -6.509 4.547 -0.064 1.00 0.00 C ATOM 249 O GLN A 18 -6.363 3.413 0.393 1.00 0.00 O ATOM 250 CB GLN A 18 -6.971 4.651 -2.521 1.00 0.00 C ATOM 251 CG GLN A 18 -8.015 4.566 -3.622 1.00 0.00 C ATOM 252 CD GLN A 18 -7.401 4.366 -4.994 1.00 0.00 C ATOM 253 OE1 GLN A 18 -6.239 4.702 -5.221 1.00 0.00 O ATOM 254 NE2 GLN A 18 -8.181 3.816 -5.917 1.00 0.00 N ATOM 0 H GLN A 18 -7.848 6.823 -1.722 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.387 4.124 -0.992 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.300 5.484 -2.731 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.367 3.744 -2.534 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.696 3.742 -3.409 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.611 5.479 -3.624 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.139 3.553 -5.684 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.823 3.657 -6.859 1.00 0.00 H new ATOM 263 N LEU A 19 -5.772 5.582 0.321 1.00 0.00 N ATOM 264 CA LEU A 19 -4.725 5.444 1.328 1.00 0.00 C ATOM 265 C LEU A 19 -5.325 5.316 2.724 1.00 0.00 C ATOM 266 O LEU A 19 -5.059 4.350 3.439 1.00 0.00 O ATOM 267 CB LEU A 19 -3.777 6.643 1.275 1.00 0.00 C ATOM 268 CG LEU A 19 -2.660 6.571 0.234 1.00 0.00 C ATOM 269 CD1 LEU A 19 -1.701 7.740 0.397 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.914 5.248 0.342 1.00 0.00 C ATOM 0 H LEU A 19 -5.879 6.527 -0.049 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.163 4.536 1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.367 7.539 1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.322 6.765 2.258 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.110 6.632 -0.757 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.913 7.671 -0.353 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.244 8.676 0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.258 7.711 1.393 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.123 5.214 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.477 5.157 1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.608 4.424 0.174 1.00 0.00 H new ATOM 282 N ALA A 20 -6.137 6.297 3.105 1.00 0.00 N ATOM 283 CA ALA A 20 -6.778 6.292 4.414 1.00 0.00 C ATOM 284 C ALA A 20 -7.110 4.871 4.858 1.00 0.00 C ATOM 285 O ALA A 20 -6.950 4.523 6.027 1.00 0.00 O ATOM 286 CB ALA A 20 -8.037 7.146 4.388 1.00 0.00 C ATOM 0 H ALA A 20 -6.366 7.105 2.526 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.079 6.716 5.135 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.506 7.133 5.372 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.776 8.171 4.123 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.732 6.747 3.650 1.00 0.00 H new ATOM 292 N ALA A 21 -7.573 4.055 3.917 1.00 0.00 N ATOM 293 CA ALA A 21 -7.926 2.672 4.211 1.00 0.00 C ATOM 294 C ALA A 21 -6.696 1.771 4.169 1.00 0.00 C ATOM 295 O ALA A 21 -6.468 0.972 5.079 1.00 0.00 O ATOM 296 CB ALA A 21 -8.979 2.176 3.231 1.00 0.00 C ATOM 0 H ALA A 21 -7.712 4.328 2.944 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.338 2.635 5.220 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.233 1.142 3.463 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.872 2.796 3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.587 2.235 2.215 1.00 0.00 H new ATOM 302 N LEU A 22 -5.907 1.904 3.109 1.00 0.00 N ATOM 303 CA LEU A 22 -4.700 1.101 2.949 1.00 0.00 C ATOM 304 C LEU A 22 -3.839 1.155 4.207 1.00 0.00 C ATOM 305 O LEU A 22 -3.488 0.121 4.775 1.00 0.00 O ATOM 306 CB LEU A 22 -3.894 1.590 1.744 1.00 0.00 C ATOM 307 CG LEU A 22 -4.406 1.152 0.372 1.00 0.00 C ATOM 308 CD1 LEU A 22 -3.696 1.919 -0.733 1.00 0.00 C ATOM 309 CD2 LEU A 22 -4.220 -0.347 0.187 1.00 0.00 C ATOM 0 H LEU A 22 -6.081 2.560 2.348 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.001 0.067 2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.866 2.679 1.769 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.867 1.243 1.854 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.471 1.376 0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.074 1.594 -1.702 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.880 2.986 -0.611 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.624 1.727 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.590 -0.641 -0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.161 -0.595 0.265 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.775 -0.880 0.959 1.00 0.00 H new ATOM 321 N GLN A 23 -3.504 2.367 4.637 1.00 0.00 N ATOM 322 CA GLN A 23 -2.685 2.555 5.829 1.00 0.00 C ATOM 323 C GLN A 23 -3.372 1.972 7.059 1.00 0.00 C ATOM 324 O GLN A 23 -2.749 1.270 7.856 1.00 0.00 O ATOM 325 CB GLN A 23 -2.398 4.042 6.047 1.00 0.00 C ATOM 326 CG GLN A 23 -1.302 4.589 5.147 1.00 0.00 C ATOM 327 CD GLN A 23 -0.569 5.762 5.766 1.00 0.00 C ATOM 328 OE1 GLN A 23 -1.023 6.341 6.753 1.00 0.00 O ATOM 329 NE2 GLN A 23 0.572 6.118 5.189 1.00 0.00 N ATOM 0 H GLN A 23 -3.787 3.233 4.178 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.743 2.029 5.678 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.313 4.609 5.876 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.115 4.200 7.088 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.588 3.795 4.927 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.738 4.898 4.197 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.911 5.610 4.372 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.110 6.900 5.562 1.00 0.00 H new ATOM 338 N ARG A 24 -4.660 2.267 7.207 1.00 0.00 N ATOM 339 CA ARG A 24 -5.431 1.773 8.341 1.00 0.00 C ATOM 340 C ARG A 24 -5.308 0.257 8.464 1.00 0.00 C ATOM 341 O ARG A 24 -5.443 -0.301 9.553 1.00 0.00 O ATOM 342 CB ARG A 24 -6.902 2.165 8.194 1.00 0.00 C ATOM 343 CG ARG A 24 -7.660 2.191 9.512 1.00 0.00 C ATOM 344 CD ARG A 24 -8.240 0.826 9.847 1.00 0.00 C ATOM 345 NE ARG A 24 -9.338 0.918 10.805 1.00 0.00 N ATOM 346 CZ ARG A 24 -10.087 -0.118 11.167 1.00 0.00 C ATOM 347 NH1 ARG A 24 -9.857 -1.318 10.652 1.00 0.00 N ATOM 348 NH2 ARG A 24 -11.068 0.045 12.045 1.00 0.00 N ATOM 0 H ARG A 24 -5.191 2.845 6.556 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.029 2.227 9.247 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.962 3.150 7.730 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.390 1.464 7.517 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.991 2.510 10.312 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.463 2.926 9.457 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.595 0.349 8.934 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.455 0.189 10.255 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.541 1.828 11.219 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.104 -1.447 9.976 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.433 -2.112 10.931 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.248 0.967 12.443 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.642 -0.751 12.322 1.00 0.00 H new ATOM 362 N ARG A 25 -5.051 -0.403 7.339 1.00 0.00 N ATOM 363 CA ARG A 25 -4.911 -1.854 7.320 1.00 0.00 C ATOM 364 C ARG A 25 -3.461 -2.264 7.560 1.00 0.00 C ATOM 365 O ARG A 25 -3.187 -3.223 8.283 1.00 0.00 O ATOM 366 CB ARG A 25 -5.397 -2.417 5.983 1.00 0.00 C ATOM 367 CG ARG A 25 -5.577 -3.927 5.987 1.00 0.00 C ATOM 368 CD ARG A 25 -6.767 -4.344 6.837 1.00 0.00 C ATOM 369 NE ARG A 25 -8.010 -4.355 6.070 1.00 0.00 N ATOM 370 CZ ARG A 25 -9.210 -4.504 6.619 1.00 0.00 C ATOM 371 NH1 ARG A 25 -9.330 -4.652 7.931 1.00 0.00 N ATOM 372 NH2 ARG A 25 -10.295 -4.504 5.854 1.00 0.00 N ATOM 0 H ARG A 25 -4.936 0.044 6.429 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.524 -2.263 8.123 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.346 -1.947 5.724 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.684 -2.147 5.204 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.717 -4.281 4.965 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.672 -4.401 6.368 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.587 -5.336 7.250 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.867 -3.661 7.680 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.953 -4.242 5.058 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.499 -4.652 8.522 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.253 -4.766 8.349 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.207 -4.390 4.844 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.217 -4.618 6.276 1.00 0.00 H new ATOM 386 N PHE A 26 -2.536 -1.532 6.949 1.00 0.00 N ATOM 387 CA PHE A 26 -1.114 -1.820 7.095 1.00 0.00 C ATOM 388 C PHE A 26 -0.720 -1.883 8.568 1.00 0.00 C ATOM 389 O PHE A 26 -0.153 -2.874 9.026 1.00 0.00 O ATOM 390 CB PHE A 26 -0.280 -0.756 6.377 1.00 0.00 C ATOM 391 CG PHE A 26 1.200 -0.929 6.563 1.00 0.00 C ATOM 392 CD1 PHE A 26 1.926 -1.753 5.718 1.00 0.00 C ATOM 393 CD2 PHE A 26 1.866 -0.268 7.582 1.00 0.00 C ATOM 394 CE1 PHE A 26 3.289 -1.914 5.885 1.00 0.00 C ATOM 395 CE2 PHE A 26 3.228 -0.425 7.754 1.00 0.00 C ATOM 396 CZ PHE A 26 3.940 -1.250 6.906 1.00 0.00 C ATOM 0 H PHE A 26 -2.745 -0.735 6.348 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.917 -2.792 6.643 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.510 -0.783 5.312 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.571 0.229 6.741 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.421 -2.276 4.919 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.314 0.377 8.250 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.843 -2.558 5.218 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.736 0.097 8.551 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.004 -1.376 7.041 1.00 0.00 H new ATOM 406 N GLN A 27 -1.024 -0.818 9.302 1.00 0.00 N ATOM 407 CA GLN A 27 -0.701 -0.752 10.722 1.00 0.00 C ATOM 408 C GLN A 27 -1.195 -1.997 11.451 1.00 0.00 C ATOM 409 O GLN A 27 -0.473 -2.586 12.256 1.00 0.00 O ATOM 410 CB GLN A 27 -1.318 0.500 11.349 1.00 0.00 C ATOM 411 CG GLN A 27 -2.838 0.501 11.337 1.00 0.00 C ATOM 412 CD GLN A 27 -3.423 1.874 11.600 1.00 0.00 C ATOM 413 OE1 GLN A 27 -3.176 2.820 10.851 1.00 0.00 O ATOM 414 NE2 GLN A 27 -4.203 1.991 12.668 1.00 0.00 N ATOM 0 H GLN A 27 -1.493 0.011 8.937 1.00 0.00 H new ATOM 0 HA GLN A 27 0.383 -0.702 10.821 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.971 0.589 12.378 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.958 1.379 10.814 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.190 0.139 10.371 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.204 -0.196 12.091 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.381 1.180 13.261 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.625 2.892 12.895 1.00 0.00 H new ATOM 423 N LYS A 28 -2.431 -2.392 11.165 1.00 0.00 N ATOM 424 CA LYS A 28 -3.023 -3.568 11.793 1.00 0.00 C ATOM 425 C LYS A 28 -2.155 -4.801 11.565 1.00 0.00 C ATOM 426 O LYS A 28 -1.747 -5.471 12.515 1.00 0.00 O ATOM 427 CB LYS A 28 -4.430 -3.812 11.241 1.00 0.00 C ATOM 428 CG LYS A 28 -5.136 -4.995 11.880 1.00 0.00 C ATOM 429 CD LYS A 28 -6.646 -4.825 11.850 1.00 0.00 C ATOM 430 CE LYS A 28 -7.108 -3.771 12.845 1.00 0.00 C ATOM 431 NZ LYS A 28 -8.358 -3.098 12.399 1.00 0.00 N ATOM 0 H LYS A 28 -3.042 -1.915 10.502 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.087 -3.384 12.865 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.031 -2.916 11.392 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.366 -3.975 10.165 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.861 -5.910 11.356 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.802 -5.106 12.912 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.961 -4.542 10.846 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.125 -5.777 12.078 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.273 -4.236 13.817 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.322 -3.027 12.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.248 -2.068 12.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.549 -3.342 11.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.152 -3.413 12.992 1.00 0.00 H new ATOM 445 N THR A 29 -1.874 -5.096 10.299 1.00 0.00 N ATOM 446 CA THR A 29 -1.055 -6.249 9.947 1.00 0.00 C ATOM 447 C THR A 29 -0.155 -5.940 8.756 1.00 0.00 C ATOM 448 O THR A 29 -0.618 -5.439 7.731 1.00 0.00 O ATOM 449 CB THR A 29 -1.924 -7.476 9.615 1.00 0.00 C ATOM 450 OG1 THR A 29 -1.100 -8.547 9.141 1.00 0.00 O ATOM 451 CG2 THR A 29 -2.969 -7.131 8.564 1.00 0.00 C ATOM 0 H THR A 29 -2.202 -4.552 9.501 1.00 0.00 H new ATOM 0 HA THR A 29 -0.438 -6.476 10.817 1.00 0.00 H new ATOM 0 HB THR A 29 -2.436 -7.787 10.526 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.937 -8.435 8.181 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.571 -8.013 8.346 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.613 -6.336 8.939 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.472 -6.796 7.653 1.00 0.00 H new ATOM 459 N GLN A 30 1.131 -6.243 8.897 1.00 0.00 N ATOM 460 CA GLN A 30 2.095 -5.997 7.831 1.00 0.00 C ATOM 461 C GLN A 30 1.726 -6.778 6.573 1.00 0.00 C ATOM 462 O GLN A 30 1.953 -6.315 5.455 1.00 0.00 O ATOM 463 CB GLN A 30 3.503 -6.381 8.289 1.00 0.00 C ATOM 464 CG GLN A 30 4.262 -5.238 8.944 1.00 0.00 C ATOM 465 CD GLN A 30 5.713 -5.581 9.216 1.00 0.00 C ATOM 466 OE1 GLN A 30 6.044 -6.725 9.532 1.00 0.00 O ATOM 467 NE2 GLN A 30 6.589 -4.591 9.095 1.00 0.00 N ATOM 0 H GLN A 30 1.530 -6.659 9.739 1.00 0.00 H new ATOM 0 HA GLN A 30 2.075 -4.933 7.596 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.434 -7.211 8.993 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.071 -6.738 7.430 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.215 -4.360 8.300 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.773 -4.973 9.882 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.271 -3.658 8.831 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.580 -4.763 9.266 1.00 0.00 H new ATOM 476 N TYR A 31 1.158 -7.963 6.764 1.00 0.00 N ATOM 477 CA TYR A 31 0.760 -8.809 5.645 1.00 0.00 C ATOM 478 C TYR A 31 -0.754 -8.992 5.611 1.00 0.00 C ATOM 479 O TYR A 31 -1.416 -8.979 6.649 1.00 0.00 O ATOM 480 CB TYR A 31 1.448 -10.172 5.740 1.00 0.00 C ATOM 481 CG TYR A 31 2.897 -10.092 6.164 1.00 0.00 C ATOM 482 CD1 TYR A 31 3.895 -9.799 5.242 1.00 0.00 C ATOM 483 CD2 TYR A 31 3.269 -10.309 7.485 1.00 0.00 C ATOM 484 CE1 TYR A 31 5.221 -9.725 5.624 1.00 0.00 C ATOM 485 CE2 TYR A 31 4.591 -10.235 7.876 1.00 0.00 C ATOM 486 CZ TYR A 31 5.564 -9.943 6.942 1.00 0.00 C ATOM 487 OH TYR A 31 6.883 -9.870 7.328 1.00 0.00 O ATOM 0 H TYR A 31 0.963 -8.360 7.683 1.00 0.00 H new ATOM 0 HA TYR A 31 1.068 -8.317 4.723 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.904 -10.795 6.450 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.389 -10.668 4.771 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.630 -9.626 4.209 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.511 -10.540 8.219 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.984 -9.498 4.895 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.862 -10.405 8.908 1.00 0.00 H new ATOM 0 HH TYR A 31 6.953 -10.048 8.289 1.00 0.00 H new ATOM 497 N LEU A 32 -1.295 -9.163 4.410 1.00 0.00 N ATOM 498 CA LEU A 32 -2.732 -9.350 4.238 1.00 0.00 C ATOM 499 C LEU A 32 -3.035 -10.716 3.632 1.00 0.00 C ATOM 500 O LEU A 32 -2.360 -11.156 2.702 1.00 0.00 O ATOM 501 CB LEU A 32 -3.307 -8.245 3.349 1.00 0.00 C ATOM 502 CG LEU A 32 -3.200 -6.821 3.895 1.00 0.00 C ATOM 503 CD1 LEU A 32 -3.715 -5.818 2.874 1.00 0.00 C ATOM 504 CD2 LEU A 32 -3.964 -6.692 5.204 1.00 0.00 C ATOM 0 H LEU A 32 -0.761 -9.176 3.541 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.201 -9.298 5.221 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.801 -8.282 2.384 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.359 -8.464 3.165 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.149 -6.605 4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.631 -4.810 3.280 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.124 -5.892 1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.760 -6.032 2.648 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.876 -5.672 5.577 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.015 -6.928 5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.549 -7.384 5.937 1.00 0.00 H new ATOM 516 N ALA A 33 -4.055 -11.381 4.164 1.00 0.00 N ATOM 517 CA ALA A 33 -4.451 -12.695 3.672 1.00 0.00 C ATOM 518 C ALA A 33 -4.960 -12.613 2.237 1.00 0.00 C ATOM 519 O ALA A 33 -5.271 -11.531 1.738 1.00 0.00 O ATOM 520 CB ALA A 33 -5.513 -13.300 4.578 1.00 0.00 C ATOM 0 H ALA A 33 -4.622 -11.031 4.936 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.572 -13.340 3.681 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -5.799 -14.281 4.199 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -5.114 -13.403 5.587 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.387 -12.650 4.598 1.00 0.00 H new ATOM 526 N LEU A 34 -5.044 -13.764 1.578 1.00 0.00 N ATOM 527 CA LEU A 34 -5.515 -13.823 0.199 1.00 0.00 C ATOM 528 C LEU A 34 -6.826 -13.059 0.038 1.00 0.00 C ATOM 529 O LEU A 34 -6.924 -12.097 -0.724 1.00 0.00 O ATOM 530 CB LEU A 34 -5.703 -15.278 -0.235 1.00 0.00 C ATOM 531 CG LEU A 34 -6.841 -15.542 -1.221 1.00 0.00 C ATOM 532 CD1 LEU A 34 -6.506 -14.969 -2.590 1.00 0.00 C ATOM 533 CD2 LEU A 34 -7.124 -17.034 -1.321 1.00 0.00 C ATOM 0 H LEU A 34 -4.792 -14.668 1.977 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.763 -13.355 -0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.772 -15.626 -0.684 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.873 -15.883 0.656 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.738 -15.045 -0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.328 -15.167 -3.278 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.353 -13.893 -2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.596 -15.436 -2.967 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.937 -17.204 -2.027 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.229 -17.552 -1.667 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.409 -17.417 -0.341 1.00 0.00 H new ATOM 545 N PRO A 35 -7.859 -13.495 0.775 1.00 0.00 N ATOM 546 CA PRO A 35 -9.182 -12.864 0.734 1.00 0.00 C ATOM 547 C PRO A 35 -9.184 -11.479 1.372 1.00 0.00 C ATOM 548 O PRO A 35 -10.097 -10.685 1.148 1.00 0.00 O ATOM 549 CB PRO A 35 -10.058 -13.826 1.542 1.00 0.00 C ATOM 550 CG PRO A 35 -9.111 -14.522 2.458 1.00 0.00 C ATOM 551 CD PRO A 35 -7.814 -14.635 1.706 1.00 0.00 C ATOM 0 HA PRO A 35 -9.527 -12.706 -0.288 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -10.826 -13.289 2.099 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -10.572 -14.534 0.892 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -8.978 -13.960 3.382 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -9.488 -15.506 2.735 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.955 -14.574 2.375 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.738 -15.584 1.176 1.00 0.00 H new ATOM 559 N GLU A 36 -8.156 -11.196 2.166 1.00 0.00 N ATOM 560 CA GLU A 36 -8.042 -9.906 2.836 1.00 0.00 C ATOM 561 C GLU A 36 -7.645 -8.813 1.847 1.00 0.00 C ATOM 562 O GLU A 36 -8.343 -7.810 1.703 1.00 0.00 O ATOM 563 CB GLU A 36 -7.014 -9.983 3.967 1.00 0.00 C ATOM 564 CG GLU A 36 -7.610 -10.389 5.304 1.00 0.00 C ATOM 565 CD GLU A 36 -8.740 -9.478 5.740 1.00 0.00 C ATOM 566 OE1 GLU A 36 -8.495 -8.264 5.904 1.00 0.00 O ATOM 567 OE2 GLU A 36 -9.871 -9.978 5.916 1.00 0.00 O ATOM 0 H GLU A 36 -7.391 -11.842 2.361 1.00 0.00 H new ATOM 0 HA GLU A 36 -9.016 -9.656 3.256 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.238 -10.697 3.693 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.531 -9.012 4.074 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.979 -11.413 5.237 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.828 -10.381 6.063 1.00 0.00 H new ATOM 574 N ARG A 37 -6.520 -9.016 1.170 1.00 0.00 N ATOM 575 CA ARG A 37 -6.030 -8.048 0.196 1.00 0.00 C ATOM 576 C ARG A 37 -7.055 -7.824 -0.912 1.00 0.00 C ATOM 577 O ARG A 37 -7.237 -6.703 -1.384 1.00 0.00 O ATOM 578 CB ARG A 37 -4.707 -8.525 -0.407 1.00 0.00 C ATOM 579 CG ARG A 37 -4.282 -7.743 -1.639 1.00 0.00 C ATOM 580 CD ARG A 37 -2.851 -8.066 -2.038 1.00 0.00 C ATOM 581 NE ARG A 37 -2.025 -8.408 -0.884 1.00 0.00 N ATOM 582 CZ ARG A 37 -1.962 -9.627 -0.359 1.00 0.00 C ATOM 583 NH1 ARG A 37 -2.674 -10.615 -0.884 1.00 0.00 N ATOM 584 NH2 ARG A 37 -1.187 -9.860 0.692 1.00 0.00 N ATOM 0 H ARG A 37 -5.931 -9.842 1.278 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.867 -7.102 0.712 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.925 -8.449 0.349 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.796 -9.579 -0.669 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.952 -7.974 -2.467 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.374 -6.675 -1.443 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.850 -8.897 -2.743 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.416 -7.210 -2.554 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.465 -7.670 -0.457 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.271 -10.440 -1.692 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.624 -11.550 -0.480 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.638 -9.103 1.099 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.140 -10.796 1.093 1.00 0.00 H new ATOM 598 N ALA A 38 -7.721 -8.899 -1.321 1.00 0.00 N ATOM 599 CA ALA A 38 -8.728 -8.819 -2.371 1.00 0.00 C ATOM 600 C ALA A 38 -9.794 -7.783 -2.032 1.00 0.00 C ATOM 601 O ALA A 38 -10.228 -7.021 -2.895 1.00 0.00 O ATOM 602 CB ALA A 38 -9.366 -10.182 -2.595 1.00 0.00 C ATOM 0 H ALA A 38 -7.581 -9.835 -0.941 1.00 0.00 H new ATOM 0 HA ALA A 38 -8.234 -8.506 -3.291 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -10.116 -10.108 -3.382 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.600 -10.898 -2.891 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.840 -10.518 -1.673 1.00 0.00 H new ATOM 608 N GLU A 39 -10.212 -7.762 -0.770 1.00 0.00 N ATOM 609 CA GLU A 39 -11.229 -6.819 -0.319 1.00 0.00 C ATOM 610 C GLU A 39 -10.803 -5.382 -0.603 1.00 0.00 C ATOM 611 O GLU A 39 -11.579 -4.586 -1.135 1.00 0.00 O ATOM 612 CB GLU A 39 -11.494 -6.998 1.177 1.00 0.00 C ATOM 613 CG GLU A 39 -12.591 -8.003 1.485 1.00 0.00 C ATOM 614 CD GLU A 39 -12.881 -8.114 2.970 1.00 0.00 C ATOM 615 OE1 GLU A 39 -13.073 -7.062 3.616 1.00 0.00 O ATOM 616 OE2 GLU A 39 -12.916 -9.250 3.485 1.00 0.00 O ATOM 0 H GLU A 39 -9.863 -8.386 -0.043 1.00 0.00 H new ATOM 0 HA GLU A 39 -12.147 -7.023 -0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -10.573 -7.317 1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -11.765 -6.034 1.607 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.502 -7.713 0.961 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -12.301 -8.981 1.101 1.00 0.00 H new ATOM 623 N LEU A 40 -9.567 -5.056 -0.244 1.00 0.00 N ATOM 624 CA LEU A 40 -9.036 -3.714 -0.459 1.00 0.00 C ATOM 625 C LEU A 40 -9.138 -3.317 -1.928 1.00 0.00 C ATOM 626 O LEU A 40 -9.462 -2.175 -2.252 1.00 0.00 O ATOM 627 CB LEU A 40 -7.579 -3.641 0.001 1.00 0.00 C ATOM 628 CG LEU A 40 -7.297 -4.137 1.419 1.00 0.00 C ATOM 629 CD1 LEU A 40 -5.968 -3.594 1.921 1.00 0.00 C ATOM 630 CD2 LEU A 40 -8.427 -3.740 2.358 1.00 0.00 C ATOM 0 H LEU A 40 -8.913 -5.702 0.198 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.632 -3.016 0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.970 -4.221 -0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.247 -2.605 -0.073 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.236 -5.225 1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.785 -3.958 2.932 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -5.166 -3.930 1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -5.999 -2.504 1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.209 -4.102 3.363 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.521 -2.654 2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -9.361 -4.180 2.009 1.00 0.00 H new ATOM 642 N ALA A 41 -8.861 -4.269 -2.813 1.00 0.00 N ATOM 643 CA ALA A 41 -8.926 -4.020 -4.248 1.00 0.00 C ATOM 644 C ALA A 41 -10.368 -3.839 -4.709 1.00 0.00 C ATOM 645 O ALA A 41 -10.656 -3.000 -5.562 1.00 0.00 O ATOM 646 CB ALA A 41 -8.264 -5.158 -5.012 1.00 0.00 C ATOM 0 H ALA A 41 -8.590 -5.220 -2.562 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.387 -3.096 -4.456 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.320 -4.959 -6.082 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.219 -5.238 -4.712 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -8.778 -6.093 -4.790 1.00 0.00 H new ATOM 652 N ALA A 42 -11.270 -4.632 -4.141 1.00 0.00 N ATOM 653 CA ALA A 42 -12.683 -4.558 -4.493 1.00 0.00 C ATOM 654 C ALA A 42 -13.363 -3.388 -3.791 1.00 0.00 C ATOM 655 O ALA A 42 -14.407 -2.908 -4.233 1.00 0.00 O ATOM 656 CB ALA A 42 -13.382 -5.863 -4.145 1.00 0.00 C ATOM 0 H ALA A 42 -11.048 -5.334 -3.435 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.756 -4.395 -5.568 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -14.436 -5.794 -4.413 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -12.920 -6.682 -4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.291 -6.050 -3.075 1.00 0.00 H new ATOM 662 N SER A 43 -12.765 -2.932 -2.694 1.00 0.00 N ATOM 663 CA SER A 43 -13.316 -1.821 -1.928 1.00 0.00 C ATOM 664 C SER A 43 -12.739 -0.492 -2.407 1.00 0.00 C ATOM 665 O SER A 43 -13.474 0.404 -2.825 1.00 0.00 O ATOM 666 CB SER A 43 -13.027 -2.008 -0.438 1.00 0.00 C ATOM 667 OG SER A 43 -13.771 -1.090 0.345 1.00 0.00 O ATOM 0 H SER A 43 -11.899 -3.316 -2.316 1.00 0.00 H new ATOM 0 HA SER A 43 -14.395 -1.806 -2.082 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.274 -3.027 -0.142 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.962 -1.871 -0.251 1.00 0.00 H new ATOM 0 HG SER A 43 -13.570 -1.231 1.294 1.00 0.00 H new ATOM 673 N LEU A 44 -11.417 -0.371 -2.343 1.00 0.00 N ATOM 674 CA LEU A 44 -10.739 0.847 -2.770 1.00 0.00 C ATOM 675 C LEU A 44 -10.813 1.010 -4.285 1.00 0.00 C ATOM 676 O LEU A 44 -10.390 2.028 -4.831 1.00 0.00 O ATOM 677 CB LEU A 44 -9.277 0.826 -2.319 1.00 0.00 C ATOM 678 CG LEU A 44 -9.030 0.427 -0.864 1.00 0.00 C ATOM 679 CD1 LEU A 44 -7.551 0.532 -0.526 1.00 0.00 C ATOM 680 CD2 LEU A 44 -9.856 1.294 0.075 1.00 0.00 C ATOM 0 H LEU A 44 -10.794 -1.102 -1.999 1.00 0.00 H new ATOM 0 HA LEU A 44 -11.244 1.695 -2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.729 0.137 -2.962 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.854 1.817 -2.480 1.00 0.00 H new ATOM 0 HG LEU A 44 -9.339 -0.610 -0.734 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -7.394 0.244 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -6.981 -0.132 -1.176 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.216 1.559 -0.673 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.667 0.996 1.106 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.578 2.340 -0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.915 1.169 -0.151 1.00 0.00 H new ATOM 692 N GLY A 45 -11.356 0.000 -4.958 1.00 0.00 N ATOM 693 CA GLY A 45 -11.478 0.052 -6.403 1.00 0.00 C ATOM 694 C GLY A 45 -10.173 -0.260 -7.107 1.00 0.00 C ATOM 695 O GLY A 45 -10.015 0.026 -8.294 1.00 0.00 O ATOM 0 H GLY A 45 -11.713 -0.853 -4.528 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -12.240 -0.657 -6.726 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -11.819 1.044 -6.700 1.00 0.00 H new ATOM 699 N LEU A 46 -9.233 -0.847 -6.373 1.00 0.00 N ATOM 700 CA LEU A 46 -7.933 -1.198 -6.934 1.00 0.00 C ATOM 701 C LEU A 46 -7.870 -2.683 -7.278 1.00 0.00 C ATOM 702 O LEU A 46 -8.838 -3.419 -7.080 1.00 0.00 O ATOM 703 CB LEU A 46 -6.818 -0.844 -5.948 1.00 0.00 C ATOM 704 CG LEU A 46 -6.843 0.580 -5.390 1.00 0.00 C ATOM 705 CD1 LEU A 46 -6.224 0.619 -4.001 1.00 0.00 C ATOM 706 CD2 LEU A 46 -6.117 1.533 -6.327 1.00 0.00 C ATOM 0 H LEU A 46 -9.347 -1.090 -5.389 1.00 0.00 H new ATOM 0 HA LEU A 46 -7.795 -0.626 -7.851 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.865 -1.541 -5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.859 -1.003 -6.442 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.882 0.901 -5.312 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -6.250 1.640 -3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.787 -0.033 -3.333 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.190 0.278 -4.054 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -6.145 2.541 -5.914 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.080 1.215 -6.438 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -6.605 1.527 -7.302 1.00 0.00 H new ATOM 718 N THR A 47 -6.725 -3.118 -7.792 1.00 0.00 N ATOM 719 CA THR A 47 -6.535 -4.515 -8.163 1.00 0.00 C ATOM 720 C THR A 47 -5.524 -5.194 -7.246 1.00 0.00 C ATOM 721 O THR A 47 -4.754 -4.528 -6.555 1.00 0.00 O ATOM 722 CB THR A 47 -6.059 -4.650 -9.622 1.00 0.00 C ATOM 723 OG1 THR A 47 -6.040 -6.029 -10.005 1.00 0.00 O ATOM 724 CG2 THR A 47 -4.673 -4.050 -9.796 1.00 0.00 C ATOM 0 H THR A 47 -5.914 -2.523 -7.961 1.00 0.00 H new ATOM 0 HA THR A 47 -7.503 -5.004 -8.058 1.00 0.00 H new ATOM 0 HB THR A 47 -6.755 -4.106 -10.261 1.00 0.00 H new ATOM 0 HG1 THR A 47 -5.738 -6.106 -10.934 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.358 -4.157 -10.834 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.698 -2.993 -9.532 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.968 -4.569 -9.147 1.00 0.00 H new ATOM 732 N GLN A 48 -5.532 -6.524 -7.246 1.00 0.00 N ATOM 733 CA GLN A 48 -4.614 -7.292 -6.413 1.00 0.00 C ATOM 734 C GLN A 48 -3.165 -6.932 -6.724 1.00 0.00 C ATOM 735 O GLN A 48 -2.281 -7.085 -5.880 1.00 0.00 O ATOM 736 CB GLN A 48 -4.836 -8.791 -6.623 1.00 0.00 C ATOM 737 CG GLN A 48 -5.954 -9.367 -5.768 1.00 0.00 C ATOM 738 CD GLN A 48 -6.382 -10.749 -6.220 1.00 0.00 C ATOM 739 OE1 GLN A 48 -5.935 -11.242 -7.256 1.00 0.00 O ATOM 740 NE2 GLN A 48 -7.253 -11.382 -5.443 1.00 0.00 N ATOM 0 H GLN A 48 -6.163 -7.091 -7.813 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.814 -7.044 -5.371 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.063 -8.972 -7.674 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -3.910 -9.321 -6.401 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.625 -9.414 -4.730 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.813 -8.696 -5.800 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.597 -10.935 -4.593 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.578 -12.315 -5.696 1.00 0.00 H new ATOM 749 N THR A 49 -2.928 -6.453 -7.941 1.00 0.00 N ATOM 750 CA THR A 49 -1.586 -6.073 -8.364 1.00 0.00 C ATOM 751 C THR A 49 -1.213 -4.693 -7.835 1.00 0.00 C ATOM 752 O THR A 49 -0.057 -4.278 -7.918 1.00 0.00 O ATOM 753 CB THR A 49 -1.459 -6.073 -9.899 1.00 0.00 C ATOM 754 OG1 THR A 49 -2.126 -7.217 -10.446 1.00 0.00 O ATOM 755 CG2 THR A 49 0.002 -6.082 -10.322 1.00 0.00 C ATOM 0 H THR A 49 -3.648 -6.319 -8.651 1.00 0.00 H new ATOM 0 HA THR A 49 -0.903 -6.815 -7.950 1.00 0.00 H new ATOM 0 HB THR A 49 -1.925 -5.164 -10.279 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.042 -7.209 -11.422 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.066 -6.082 -11.410 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.500 -5.196 -9.929 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.489 -6.975 -9.930 1.00 0.00 H new ATOM 763 N GLN A 50 -2.199 -3.987 -7.291 1.00 0.00 N ATOM 764 CA GLN A 50 -1.973 -2.652 -6.749 1.00 0.00 C ATOM 765 C GLN A 50 -1.737 -2.710 -5.243 1.00 0.00 C ATOM 766 O GLN A 50 -0.773 -2.139 -4.733 1.00 0.00 O ATOM 767 CB GLN A 50 -3.165 -1.745 -7.056 1.00 0.00 C ATOM 768 CG GLN A 50 -3.191 -1.239 -8.489 1.00 0.00 C ATOM 769 CD GLN A 50 -3.913 0.087 -8.627 1.00 0.00 C ATOM 770 OE1 GLN A 50 -3.401 1.113 -7.957 1.00 0.00 O flip ATOM 771 NE2 GLN A 50 -4.921 0.189 -9.328 1.00 0.00 N flip ATOM 0 H GLN A 50 -3.161 -4.317 -7.214 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.082 -2.240 -7.223 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -4.087 -2.290 -6.855 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.146 -0.891 -6.378 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.168 -1.131 -8.851 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.677 -1.981 -9.123 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.281 -0.625 -9.826 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -5.396 1.088 -9.411 1.00 0.00 H new ATOM 780 N VAL A 51 -2.625 -3.402 -4.536 1.00 0.00 N ATOM 781 CA VAL A 51 -2.513 -3.534 -3.088 1.00 0.00 C ATOM 782 C VAL A 51 -1.286 -4.353 -2.704 1.00 0.00 C ATOM 783 O VAL A 51 -0.771 -4.237 -1.592 1.00 0.00 O ATOM 784 CB VAL A 51 -3.767 -4.197 -2.487 1.00 0.00 C ATOM 785 CG1 VAL A 51 -3.576 -4.450 -0.999 1.00 0.00 C ATOM 786 CG2 VAL A 51 -4.996 -3.334 -2.735 1.00 0.00 C ATOM 0 H VAL A 51 -3.430 -3.880 -4.942 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.414 -2.526 -2.685 1.00 0.00 H new ATOM 0 HB VAL A 51 -3.920 -5.158 -2.978 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -4.472 -4.919 -0.592 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -2.721 -5.109 -0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -3.398 -3.503 -0.489 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.873 -3.817 -2.304 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -4.855 -2.358 -2.271 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.142 -3.208 -3.808 1.00 0.00 H new ATOM 796 N LYS A 52 -0.821 -5.182 -3.633 1.00 0.00 N ATOM 797 CA LYS A 52 0.348 -6.021 -3.394 1.00 0.00 C ATOM 798 C LYS A 52 1.620 -5.180 -3.346 1.00 0.00 C ATOM 799 O LYS A 52 2.344 -5.190 -2.350 1.00 0.00 O ATOM 800 CB LYS A 52 0.469 -7.086 -4.486 1.00 0.00 C ATOM 801 CG LYS A 52 -0.238 -8.387 -4.147 1.00 0.00 C ATOM 802 CD LYS A 52 -0.298 -9.318 -5.347 1.00 0.00 C ATOM 803 CE LYS A 52 1.059 -9.445 -6.022 1.00 0.00 C ATOM 804 NZ LYS A 52 1.227 -8.455 -7.122 1.00 0.00 N ATOM 0 H LYS A 52 -1.236 -5.291 -4.558 1.00 0.00 H new ATOM 0 HA LYS A 52 0.221 -6.512 -2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.058 -6.690 -5.415 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.524 -7.292 -4.666 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.282 -8.882 -3.327 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.249 -8.173 -3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.641 -10.302 -5.028 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.028 -8.943 -6.064 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.847 -9.303 -5.282 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.173 -10.453 -6.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.933 -8.806 -7.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.318 -8.319 -7.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.547 -7.548 -6.727 1.00 0.00 H new ATOM 818 N ILE A 53 1.884 -4.454 -4.427 1.00 0.00 N ATOM 819 CA ILE A 53 3.067 -3.606 -4.506 1.00 0.00 C ATOM 820 C ILE A 53 3.089 -2.585 -3.374 1.00 0.00 C ATOM 821 O ILE A 53 4.107 -2.403 -2.707 1.00 0.00 O ATOM 822 CB ILE A 53 3.139 -2.863 -5.853 1.00 0.00 C ATOM 823 CG1 ILE A 53 3.021 -3.854 -7.013 1.00 0.00 C ATOM 824 CG2 ILE A 53 4.435 -2.073 -5.954 1.00 0.00 C ATOM 825 CD1 ILE A 53 2.456 -3.242 -8.276 1.00 0.00 C ATOM 0 H ILE A 53 1.295 -4.436 -5.260 1.00 0.00 H new ATOM 0 HA ILE A 53 3.932 -4.263 -4.416 1.00 0.00 H new ATOM 0 HB ILE A 53 2.305 -2.163 -5.911 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.006 -4.267 -7.229 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.386 -4.686 -6.707 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.471 -1.554 -6.912 1.00 0.00 H new ATOM 0 HG22 ILE A 53 4.481 -1.345 -5.144 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.283 -2.754 -5.879 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.401 -4.002 -9.055 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.457 -2.854 -8.077 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.102 -2.429 -8.607 1.00 0.00 H new ATOM 837 N TRP A 54 1.958 -1.922 -3.161 1.00 0.00 N ATOM 838 CA TRP A 54 1.845 -0.920 -2.108 1.00 0.00 C ATOM 839 C TRP A 54 2.365 -1.463 -0.782 1.00 0.00 C ATOM 840 O TRP A 54 3.142 -0.803 -0.091 1.00 0.00 O ATOM 841 CB TRP A 54 0.391 -0.471 -1.954 1.00 0.00 C ATOM 842 CG TRP A 54 0.217 0.658 -0.985 1.00 0.00 C ATOM 843 CD1 TRP A 54 0.049 1.979 -1.287 1.00 0.00 C ATOM 844 CD2 TRP A 54 0.195 0.565 0.444 1.00 0.00 C ATOM 845 NE1 TRP A 54 -0.076 2.713 -0.132 1.00 0.00 N ATOM 846 CE2 TRP A 54 0.009 1.869 0.943 1.00 0.00 C ATOM 847 CE3 TRP A 54 0.312 -0.492 1.350 1.00 0.00 C ATOM 848 CZ2 TRP A 54 -0.060 2.141 2.307 1.00 0.00 C ATOM 849 CZ3 TRP A 54 0.244 -0.221 2.703 1.00 0.00 C ATOM 850 CH2 TRP A 54 0.058 1.086 3.171 1.00 0.00 C ATOM 0 H TRP A 54 1.106 -2.061 -3.704 1.00 0.00 H new ATOM 0 HA TRP A 54 2.454 -0.062 -2.392 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.007 -0.167 -2.928 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.210 -1.318 -1.625 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.019 2.387 -2.287 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.210 3.723 -0.083 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.453 -1.503 0.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -0.202 3.148 2.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.336 -1.031 3.412 1.00 0.00 H new ATOM 0 HH2 TRP A 54 0.007 1.265 4.235 1.00 0.00 H new ATOM 861 N PHE A 55 1.932 -2.670 -0.431 1.00 0.00 N ATOM 862 CA PHE A 55 2.354 -3.302 0.814 1.00 0.00 C ATOM 863 C PHE A 55 3.821 -3.718 0.743 1.00 0.00 C ATOM 864 O PHE A 55 4.561 -3.584 1.716 1.00 0.00 O ATOM 865 CB PHE A 55 1.480 -4.521 1.113 1.00 0.00 C ATOM 866 CG PHE A 55 0.266 -4.201 1.937 1.00 0.00 C ATOM 867 CD1 PHE A 55 -0.802 -3.514 1.382 1.00 0.00 C ATOM 868 CD2 PHE A 55 0.192 -4.587 3.265 1.00 0.00 C ATOM 869 CE1 PHE A 55 -1.920 -3.218 2.139 1.00 0.00 C ATOM 870 CE2 PHE A 55 -0.924 -4.294 4.027 1.00 0.00 C ATOM 871 CZ PHE A 55 -1.982 -3.609 3.462 1.00 0.00 C ATOM 0 H PHE A 55 1.289 -3.230 -0.991 1.00 0.00 H new ATOM 0 HA PHE A 55 2.240 -2.576 1.618 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.162 -4.970 0.172 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.078 -5.267 1.636 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -0.760 -3.207 0.347 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.016 -5.124 3.711 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.745 -2.681 1.696 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.968 -4.600 5.062 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.856 -3.380 4.054 1.00 0.00 H new ATOM 881 N GLN A 56 4.231 -4.222 -0.416 1.00 0.00 N ATOM 882 CA GLN A 56 5.608 -4.659 -0.614 1.00 0.00 C ATOM 883 C GLN A 56 6.578 -3.493 -0.451 1.00 0.00 C ATOM 884 O GLN A 56 7.403 -3.483 0.461 1.00 0.00 O ATOM 885 CB GLN A 56 5.773 -5.285 -2.000 1.00 0.00 C ATOM 886 CG GLN A 56 7.062 -6.074 -2.162 1.00 0.00 C ATOM 887 CD GLN A 56 7.362 -6.411 -3.610 1.00 0.00 C ATOM 888 OE1 GLN A 56 6.691 -5.929 -4.523 1.00 0.00 O ATOM 889 NE2 GLN A 56 8.375 -7.242 -3.827 1.00 0.00 N ATOM 0 H GLN A 56 3.630 -4.338 -1.232 1.00 0.00 H new ATOM 0 HA GLN A 56 5.837 -5.408 0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.927 -5.944 -2.195 1.00 0.00 H new ATOM 0 HB3 GLN A 56 5.743 -4.496 -2.752 1.00 0.00 H new ATOM 0 HG2 GLN A 56 7.890 -5.499 -1.748 1.00 0.00 H new ATOM 0 HG3 GLN A 56 6.994 -6.996 -1.585 1.00 0.00 H new ATOM 0 HE21 GLN A 56 8.904 -7.618 -3.040 1.00 0.00 H new ATOM 0 HE22 GLN A 56 8.624 -7.505 -4.781 1.00 0.00 H new ATOM 898 N ASN A 57 6.471 -2.513 -1.342 1.00 0.00 N ATOM 899 CA ASN A 57 7.340 -1.342 -1.297 1.00 0.00 C ATOM 900 C ASN A 57 7.399 -0.762 0.113 1.00 0.00 C ATOM 901 O ASN A 57 8.478 -0.487 0.639 1.00 0.00 O ATOM 902 CB ASN A 57 6.846 -0.277 -2.278 1.00 0.00 C ATOM 903 CG ASN A 57 7.306 -0.542 -3.699 1.00 0.00 C ATOM 904 OD1 ASN A 57 7.934 -1.563 -3.979 1.00 0.00 O ATOM 905 ND2 ASN A 57 6.995 0.380 -4.603 1.00 0.00 N ATOM 0 H ASN A 57 5.792 -2.506 -2.103 1.00 0.00 H new ATOM 0 HA ASN A 57 8.344 -1.654 -1.585 1.00 0.00 H new ATOM 0 HB2 ASN A 57 5.757 -0.241 -2.252 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.205 0.701 -1.959 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.278 0.257 -5.575 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.473 1.211 -4.325 1.00 0.00 H new ATOM 912 N LYS A 58 6.232 -0.580 0.721 1.00 0.00 N ATOM 913 CA LYS A 58 6.149 -0.035 2.071 1.00 0.00 C ATOM 914 C LYS A 58 7.053 -0.807 3.026 1.00 0.00 C ATOM 915 O LYS A 58 7.896 -0.222 3.708 1.00 0.00 O ATOM 916 CB LYS A 58 4.704 -0.078 2.573 1.00 0.00 C ATOM 917 CG LYS A 58 4.380 1.002 3.590 1.00 0.00 C ATOM 918 CD LYS A 58 4.187 2.355 2.925 1.00 0.00 C ATOM 919 CE LYS A 58 3.048 2.323 1.918 1.00 0.00 C ATOM 920 NZ LYS A 58 3.522 1.947 0.557 1.00 0.00 N ATOM 0 H LYS A 58 5.330 -0.802 0.300 1.00 0.00 H new ATOM 0 HA LYS A 58 6.485 1.001 2.038 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.030 0.022 1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.512 -1.054 3.019 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.475 0.731 4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.185 1.067 4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.981 3.109 3.685 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.109 2.650 2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.291 1.612 2.248 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.570 3.302 1.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.163 2.633 -0.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.562 1.948 0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.172 0.997 0.318 1.00 0.00 H new ATOM 934 N ARG A 59 6.874 -2.123 3.069 1.00 0.00 N ATOM 935 CA ARG A 59 7.674 -2.975 3.941 1.00 0.00 C ATOM 936 C ARG A 59 9.135 -2.983 3.501 1.00 0.00 C ATOM 937 O ARG A 59 10.020 -3.386 4.256 1.00 0.00 O ATOM 938 CB ARG A 59 7.123 -4.402 3.942 1.00 0.00 C ATOM 939 CG ARG A 59 5.948 -4.600 4.885 1.00 0.00 C ATOM 940 CD ARG A 59 5.447 -6.035 4.857 1.00 0.00 C ATOM 941 NE ARG A 59 4.886 -6.394 3.557 1.00 0.00 N ATOM 942 CZ ARG A 59 5.614 -6.841 2.540 1.00 0.00 C ATOM 943 NH1 ARG A 59 6.925 -6.985 2.673 1.00 0.00 N ATOM 944 NH2 ARG A 59 5.031 -7.147 1.389 1.00 0.00 N ATOM 0 H ARG A 59 6.182 -2.623 2.510 1.00 0.00 H new ATOM 0 HA ARG A 59 7.618 -2.571 4.952 1.00 0.00 H new ATOM 0 HB2 ARG A 59 6.814 -4.664 2.930 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.921 -5.090 4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.246 -4.337 5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.139 -3.925 4.606 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.268 -6.710 5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.689 -6.169 5.629 1.00 0.00 H new ATOM 0 HE ARG A 59 3.880 -6.296 3.423 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.376 -6.752 3.558 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.482 -7.328 1.891 1.00 0.00 H new ATOM 0 HH21 ARG A 59 4.022 -7.039 1.284 1.00 0.00 H new ATOM 0 HH22 ARG A 59 5.591 -7.490 0.609 1.00 0.00 H new