USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= -0.0624 X(o=-0.062,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 76:sc= 1.2 USER MOD Single : A 21 TYR OH : rot 180:sc= -1.9 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= -0.0227 (180deg=-0.333) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -175:sc= 0 (180deg=-0.00316) USER MOD Single : A 43 THR OG1 : rot -169:sc= -0.574 USER MOD Single : A 44 THR OG1 : rot -175:sc= -0.438 USER MOD Single : A 46 ASN :FLIP amide:sc= -2.31! C(o=-4.2!,f=-2.3!) USER MOD Single : A 52 THR OG1 : rot -8:sc= 1.22 USER MOD Single : A 56 LYS NZ :NH3+ -152:sc= -0.0732 (180deg=-0.548) USER MOD Single : A 57 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0672) USER MOD Single : A 59 HIS : no HD1:sc= -0.531 K(o=-0.53,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 50.576 -0.405 -3.169 1.00 1.00 N ATOM 165 CA GLY A 12 49.832 -0.908 -2.021 1.00 1.00 C ATOM 166 C GLY A 12 48.617 -1.710 -2.470 1.00 1.00 C ATOM 167 O GLY A 12 47.616 -1.791 -1.758 1.00 1.00 O ATOM 0 HA2 GLY A 12 50.480 -1.535 -1.409 1.00 1.00 H new ATOM 0 HA3 GLY A 12 49.512 -0.074 -1.396 1.00 1.00 H new ATOM 171 N ALA A 13 48.716 -2.302 -3.657 1.00 1.00 N ATOM 172 CA ALA A 13 47.624 -3.101 -4.203 1.00 1.00 C ATOM 173 C ALA A 13 48.125 -4.478 -4.627 1.00 1.00 C ATOM 174 O ALA A 13 47.370 -5.450 -4.632 1.00 1.00 O ATOM 175 CB ALA A 13 47.008 -2.389 -5.409 1.00 1.00 C ATOM 0 H ALA A 13 49.539 -2.244 -4.257 1.00 1.00 H new ATOM 0 HA ALA A 13 46.868 -3.225 -3.427 1.00 1.00 H new ATOM 0 HB1 ALA A 13 46.194 -2.992 -5.811 1.00 1.00 H new ATOM 0 HB2 ALA A 13 46.622 -1.418 -5.100 1.00 1.00 H new ATOM 0 HB3 ALA A 13 47.769 -2.249 -6.177 1.00 1.00 H new ATOM 181 N ASP A 14 49.404 -4.554 -4.983 1.00 1.00 N ATOM 182 CA ASP A 14 49.995 -5.817 -5.407 1.00 1.00 C ATOM 183 C ASP A 14 50.687 -6.505 -4.235 1.00 1.00 C ATOM 184 O ASP A 14 50.832 -7.727 -4.217 1.00 1.00 O ATOM 185 CB ASP A 14 51.008 -5.571 -6.527 1.00 1.00 C ATOM 186 CG ASP A 14 50.283 -5.186 -7.811 1.00 1.00 C ATOM 187 OD1 ASP A 14 49.472 -5.975 -8.269 1.00 1.00 O ATOM 188 OD2 ASP A 14 50.547 -4.109 -8.318 1.00 1.00 O ATOM 0 H ASP A 14 50.046 -3.762 -4.986 1.00 1.00 H new ATOM 0 HA ASP A 14 49.198 -6.464 -5.774 1.00 1.00 H new ATOM 0 HB2 ASP A 14 51.697 -4.778 -6.237 1.00 1.00 H new ATOM 0 HB3 ASP A 14 51.605 -6.468 -6.692 1.00 1.00 H new ATOM 193 N ASN A 15 51.111 -5.711 -3.257 1.00 1.00 N ATOM 194 CA ASN A 15 51.786 -6.254 -2.083 1.00 1.00 C ATOM 195 C ASN A 15 50.926 -7.325 -1.419 1.00 1.00 C ATOM 196 O ASN A 15 51.441 -8.226 -0.757 1.00 1.00 O ATOM 197 CB ASN A 15 52.076 -5.135 -1.082 1.00 1.00 C ATOM 198 CG ASN A 15 53.581 -4.969 -0.907 1.00 1.00 C ATOM 199 OD1 ASN A 15 54.267 -4.518 -1.825 1.00 1.00 O ATOM 200 ND2 ASN A 15 54.140 -5.309 0.221 1.00 1.00 N ATOM 0 H ASN A 15 51.001 -4.697 -3.253 1.00 1.00 H new ATOM 0 HA ASN A 15 52.725 -6.705 -2.403 1.00 1.00 H new ATOM 0 HB2 ASN A 15 51.637 -4.201 -1.431 1.00 1.00 H new ATOM 0 HB3 ASN A 15 51.613 -5.365 -0.122 1.00 1.00 H new ATOM 0 HD21 ASN A 15 55.147 -5.202 0.344 1.00 1.00 H new ATOM 0 HD22 ASN A 15 53.570 -5.682 0.980 1.00 1.00 H new ATOM 207 N GLN A 16 49.615 -7.220 -1.602 1.00 1.00 N ATOM 208 CA GLN A 16 48.692 -8.186 -1.015 1.00 1.00 C ATOM 209 C GLN A 16 48.408 -9.318 -1.997 1.00 1.00 C ATOM 210 O GLN A 16 47.704 -10.274 -1.670 1.00 1.00 O ATOM 211 CB GLN A 16 47.380 -7.493 -0.640 1.00 1.00 C ATOM 212 CG GLN A 16 46.747 -6.883 -1.892 1.00 1.00 C ATOM 213 CD GLN A 16 45.436 -7.592 -2.211 1.00 1.00 C ATOM 214 OE1 GLN A 16 44.388 -7.228 -1.678 1.00 1.00 O ATOM 215 NE2 GLN A 16 45.431 -8.587 -3.054 1.00 1.00 N ATOM 0 H GLN A 16 49.169 -6.482 -2.147 1.00 1.00 H new ATOM 0 HA GLN A 16 49.152 -8.603 -0.119 1.00 1.00 H new ATOM 0 HB2 GLN A 16 46.695 -8.209 -0.186 1.00 1.00 H new ATOM 0 HB3 GLN A 16 47.566 -6.716 0.101 1.00 1.00 H new ATOM 0 HG2 GLN A 16 46.566 -5.819 -1.737 1.00 1.00 H new ATOM 0 HG3 GLN A 16 47.432 -6.970 -2.735 1.00 1.00 H new ATOM 0 HE21 GLN A 16 46.301 -8.887 -3.494 1.00 1.00 H new ATOM 0 HE22 GLN A 16 44.557 -9.065 -3.273 1.00 1.00 H new ATOM 224 N SER A 17 48.961 -9.203 -3.201 1.00 1.00 N ATOM 225 CA SER A 17 48.761 -10.225 -4.223 1.00 1.00 C ATOM 226 C SER A 17 49.924 -11.211 -4.231 1.00 1.00 C ATOM 227 O SER A 17 49.722 -12.424 -4.223 1.00 1.00 O ATOM 228 CB SER A 17 48.635 -9.569 -5.598 1.00 1.00 C ATOM 229 OG SER A 17 47.898 -10.424 -6.461 1.00 1.00 O ATOM 0 H SER A 17 49.546 -8.420 -3.491 1.00 1.00 H new ATOM 0 HA SER A 17 47.844 -10.767 -3.994 1.00 1.00 H new ATOM 0 HB2 SER A 17 48.135 -8.605 -5.509 1.00 1.00 H new ATOM 0 HB3 SER A 17 49.624 -9.378 -6.014 1.00 1.00 H new ATOM 0 HG SER A 17 47.814 -10.005 -7.343 1.00 1.00 H new ATOM 235 N GLU A 18 51.143 -10.679 -4.247 1.00 1.00 N ATOM 236 CA GLU A 18 52.333 -11.522 -4.256 1.00 1.00 C ATOM 237 C GLU A 18 52.321 -12.481 -3.070 1.00 1.00 C ATOM 238 O GLU A 18 52.917 -13.556 -3.122 1.00 1.00 O ATOM 239 CB GLU A 18 53.590 -10.653 -4.199 1.00 1.00 C ATOM 240 CG GLU A 18 53.847 -10.222 -2.754 1.00 1.00 C ATOM 241 CD GLU A 18 54.711 -8.965 -2.730 1.00 1.00 C ATOM 242 OE1 GLU A 18 55.306 -8.660 -3.751 1.00 1.00 O ATOM 243 OE2 GLU A 18 54.764 -8.325 -1.693 1.00 1.00 O ATOM 0 H GLU A 18 51.331 -9.677 -4.254 1.00 1.00 H new ATOM 0 HA GLU A 18 52.335 -12.103 -5.178 1.00 1.00 H new ATOM 0 HB2 GLU A 18 54.446 -11.208 -4.582 1.00 1.00 H new ATOM 0 HB3 GLU A 18 53.468 -9.776 -4.835 1.00 1.00 H new ATOM 0 HG2 GLU A 18 52.900 -10.032 -2.249 1.00 1.00 H new ATOM 0 HG3 GLU A 18 54.344 -11.025 -2.209 1.00 1.00 H new ATOM 250 N CYS A 19 51.637 -12.083 -2.001 1.00 1.00 N ATOM 251 CA CYS A 19 51.555 -12.916 -0.807 1.00 1.00 C ATOM 252 C CYS A 19 50.538 -14.037 -1.003 1.00 1.00 C ATOM 253 O CYS A 19 50.671 -15.117 -0.427 1.00 1.00 O ATOM 254 CB CYS A 19 51.150 -12.063 0.397 1.00 1.00 C ATOM 255 SG CYS A 19 52.346 -10.724 0.618 1.00 1.00 S ATOM 0 H CYS A 19 51.136 -11.197 -1.937 1.00 1.00 H new ATOM 0 HA CYS A 19 52.535 -13.358 -0.627 1.00 1.00 H new ATOM 0 HB2 CYS A 19 50.152 -11.652 0.246 1.00 1.00 H new ATOM 0 HB3 CYS A 19 51.108 -12.679 1.295 1.00 1.00 H new ATOM 0 HG CYS A 19 52.137 -9.803 -0.276 1.00 1.00 H new ATOM 261 N GLU A 20 49.524 -13.772 -1.820 1.00 1.00 N ATOM 262 CA GLU A 20 48.491 -14.767 -2.086 1.00 1.00 C ATOM 263 C GLU A 20 48.867 -15.621 -3.292 1.00 1.00 C ATOM 264 O GLU A 20 48.488 -16.789 -3.380 1.00 1.00 O ATOM 265 CB GLU A 20 47.153 -14.073 -2.347 1.00 1.00 C ATOM 266 CG GLU A 20 46.780 -13.210 -1.141 1.00 1.00 C ATOM 267 CD GLU A 20 46.359 -14.099 0.025 1.00 1.00 C ATOM 268 OE1 GLU A 20 47.235 -14.567 0.735 1.00 1.00 O ATOM 269 OE2 GLU A 20 45.168 -14.301 0.190 1.00 1.00 O ATOM 0 H GLU A 20 49.395 -12.884 -2.306 1.00 1.00 H new ATOM 0 HA GLU A 20 48.401 -15.413 -1.212 1.00 1.00 H new ATOM 0 HB2 GLU A 20 47.221 -13.455 -3.242 1.00 1.00 H new ATOM 0 HB3 GLU A 20 46.376 -14.815 -2.530 1.00 1.00 H new ATOM 0 HG2 GLU A 20 47.629 -12.591 -0.850 1.00 1.00 H new ATOM 0 HG3 GLU A 20 45.968 -12.533 -1.405 1.00 1.00 H new ATOM 276 N TYR A 21 49.615 -15.032 -4.219 1.00 1.00 N ATOM 277 CA TYR A 21 50.037 -15.749 -5.416 1.00 1.00 C ATOM 278 C TYR A 21 50.686 -17.078 -5.045 1.00 1.00 C ATOM 279 O TYR A 21 50.487 -18.088 -5.720 1.00 1.00 O ATOM 280 CB TYR A 21 51.030 -14.898 -6.211 1.00 1.00 C ATOM 281 CG TYR A 21 51.744 -15.763 -7.221 1.00 1.00 C ATOM 282 CD1 TYR A 21 51.188 -15.963 -8.490 1.00 1.00 C ATOM 283 CD2 TYR A 21 52.963 -16.367 -6.889 1.00 1.00 C ATOM 284 CE1 TYR A 21 51.850 -16.766 -9.426 1.00 1.00 C ATOM 285 CE2 TYR A 21 53.626 -17.169 -7.824 1.00 1.00 C ATOM 286 CZ TYR A 21 53.069 -17.368 -9.094 1.00 1.00 C ATOM 287 OH TYR A 21 53.722 -18.160 -10.017 1.00 1.00 O ATOM 0 H TYR A 21 49.940 -14.067 -4.165 1.00 1.00 H new ATOM 0 HA TYR A 21 49.157 -15.947 -6.027 1.00 1.00 H new ATOM 0 HB2 TYR A 21 50.506 -14.088 -6.717 1.00 1.00 H new ATOM 0 HB3 TYR A 21 51.752 -14.438 -5.536 1.00 1.00 H new ATOM 0 HD1 TYR A 21 50.248 -15.498 -8.747 1.00 1.00 H new ATOM 0 HD2 TYR A 21 53.392 -16.213 -5.910 1.00 1.00 H new ATOM 0 HE1 TYR A 21 51.420 -16.921 -10.405 1.00 1.00 H new ATOM 0 HE2 TYR A 21 54.566 -17.634 -7.567 1.00 1.00 H new ATOM 0 HH TYR A 21 54.554 -18.500 -9.626 1.00 1.00 H new ATOM 297 N THR A 22 51.461 -17.072 -3.965 1.00 1.00 N ATOM 298 CA THR A 22 52.132 -18.285 -3.512 1.00 1.00 C ATOM 299 C THR A 22 51.114 -19.296 -2.995 1.00 1.00 C ATOM 300 O THR A 22 51.430 -20.470 -2.806 1.00 1.00 O ATOM 301 CB THR A 22 53.131 -17.948 -2.403 1.00 1.00 C ATOM 302 OG1 THR A 22 54.145 -18.943 -2.365 1.00 1.00 O ATOM 303 CG2 THR A 22 52.406 -17.903 -1.057 1.00 1.00 C ATOM 0 H THR A 22 51.639 -16.248 -3.391 1.00 1.00 H new ATOM 0 HA THR A 22 52.665 -18.721 -4.357 1.00 1.00 H new ATOM 0 HB THR A 22 53.582 -16.976 -2.602 1.00 1.00 H new ATOM 0 HG1 THR A 22 54.787 -18.729 -1.656 1.00 1.00 H new ATOM 0 HG21 THR A 22 53.118 -17.663 -0.268 1.00 1.00 H new ATOM 0 HG22 THR A 22 51.628 -17.140 -1.088 1.00 1.00 H new ATOM 0 HG23 THR A 22 51.954 -18.874 -0.855 1.00 1.00 H new ATOM 311 N ASP A 23 49.889 -18.830 -2.767 1.00 1.00 N ATOM 312 CA ASP A 23 48.830 -19.701 -2.271 1.00 1.00 C ATOM 313 C ASP A 23 47.881 -20.086 -3.401 1.00 1.00 C ATOM 314 O ASP A 23 47.530 -21.256 -3.559 1.00 1.00 O ATOM 315 CB ASP A 23 48.047 -18.992 -1.165 1.00 1.00 C ATOM 316 CG ASP A 23 47.743 -19.967 -0.032 1.00 1.00 C ATOM 317 OD1 ASP A 23 48.673 -20.596 0.447 1.00 1.00 O ATOM 318 OD2 ASP A 23 46.586 -20.070 0.340 1.00 1.00 O ATOM 0 H ASP A 23 49.607 -17.861 -2.917 1.00 1.00 H new ATOM 0 HA ASP A 23 49.287 -20.606 -1.870 1.00 1.00 H new ATOM 0 HB2 ASP A 23 48.623 -18.148 -0.785 1.00 1.00 H new ATOM 0 HB3 ASP A 23 47.118 -18.589 -1.568 1.00 1.00 H new ATOM 323 N TRP A 24 47.471 -19.095 -4.186 1.00 1.00 N ATOM 324 CA TRP A 24 46.563 -19.342 -5.300 1.00 1.00 C ATOM 325 C TRP A 24 46.965 -20.608 -6.048 1.00 1.00 C ATOM 326 O TRP A 24 46.144 -21.498 -6.267 1.00 1.00 O ATOM 327 CB TRP A 24 46.578 -18.153 -6.261 1.00 1.00 C ATOM 328 CG TRP A 24 46.015 -18.571 -7.580 1.00 1.00 C ATOM 329 CD1 TRP A 24 44.717 -18.877 -7.810 1.00 1.00 C ATOM 330 CD2 TRP A 24 46.705 -18.738 -8.853 1.00 1.00 C ATOM 331 NE1 TRP A 24 44.566 -19.219 -9.141 1.00 1.00 N ATOM 332 CE2 TRP A 24 45.763 -19.149 -9.826 1.00 1.00 C ATOM 333 CE3 TRP A 24 48.043 -18.574 -9.255 1.00 1.00 C ATOM 334 CZ2 TRP A 24 46.135 -19.389 -11.149 1.00 1.00 C ATOM 335 CZ3 TRP A 24 48.421 -18.814 -10.586 1.00 1.00 C ATOM 336 CH2 TRP A 24 47.469 -19.221 -11.531 1.00 1.00 C ATOM 0 H TRP A 24 47.750 -18.121 -4.073 1.00 1.00 H new ATOM 0 HA TRP A 24 45.557 -19.473 -4.901 1.00 1.00 H new ATOM 0 HB2 TRP A 24 45.993 -17.331 -5.848 1.00 1.00 H new ATOM 0 HB3 TRP A 24 47.597 -17.787 -6.388 1.00 1.00 H new ATOM 0 HD1 TRP A 24 43.927 -18.857 -7.073 1.00 1.00 H new ATOM 0 HE1 TRP A 24 43.679 -19.490 -9.565 1.00 1.00 H new ATOM 0 HE3 TRP A 24 48.785 -18.261 -8.535 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 45.397 -19.702 -11.873 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 49.451 -18.684 -10.883 1.00 1.00 H new ATOM 0 HH2 TRP A 24 47.766 -19.405 -12.553 1.00 1.00 H new ATOM 347 N LYS A 25 48.233 -20.683 -6.437 1.00 1.00 N ATOM 348 CA LYS A 25 48.731 -21.847 -7.160 1.00 1.00 C ATOM 349 C LYS A 25 48.336 -23.132 -6.441 1.00 1.00 C ATOM 350 O LYS A 25 48.113 -24.166 -7.073 1.00 1.00 O ATOM 351 CB LYS A 25 50.253 -21.776 -7.279 1.00 1.00 C ATOM 352 CG LYS A 25 50.643 -20.519 -8.057 1.00 1.00 C ATOM 353 CD LYS A 25 52.153 -20.520 -8.301 1.00 1.00 C ATOM 354 CE LYS A 25 52.426 -20.550 -9.807 1.00 1.00 C ATOM 355 NZ LYS A 25 51.880 -21.809 -10.385 1.00 1.00 N ATOM 0 H LYS A 25 48.930 -19.958 -6.266 1.00 1.00 H new ATOM 0 HA LYS A 25 48.288 -21.849 -8.156 1.00 1.00 H new ATOM 0 HB2 LYS A 25 50.706 -21.759 -6.288 1.00 1.00 H new ATOM 0 HB3 LYS A 25 50.631 -22.663 -7.787 1.00 1.00 H new ATOM 0 HG2 LYS A 25 50.110 -20.486 -9.007 1.00 1.00 H new ATOM 0 HG3 LYS A 25 50.354 -19.628 -7.499 1.00 1.00 H new ATOM 0 HD2 LYS A 25 52.605 -19.633 -7.856 1.00 1.00 H new ATOM 0 HD3 LYS A 25 52.609 -21.385 -7.820 1.00 1.00 H new ATOM 0 HE2 LYS A 25 51.966 -19.687 -10.288 1.00 1.00 H new ATOM 0 HE3 LYS A 25 53.498 -20.486 -9.995 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 52.431 -22.072 -11.227 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 51.942 -22.570 -9.679 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 50.885 -21.665 -10.653 1.00 1.00 H new ATOM 369 N SER A 26 48.253 -23.061 -5.117 1.00 1.00 N ATOM 370 CA SER A 26 47.886 -24.226 -4.321 1.00 1.00 C ATOM 371 C SER A 26 46.371 -24.316 -4.160 1.00 1.00 C ATOM 372 O SER A 26 45.776 -25.370 -4.384 1.00 1.00 O ATOM 373 CB SER A 26 48.541 -24.141 -2.942 1.00 1.00 C ATOM 374 OG SER A 26 48.258 -25.328 -2.214 1.00 1.00 O ATOM 0 H SER A 26 48.433 -22.216 -4.576 1.00 1.00 H new ATOM 0 HA SER A 26 48.237 -25.119 -4.839 1.00 1.00 H new ATOM 0 HB2 SER A 26 49.618 -24.012 -3.046 1.00 1.00 H new ATOM 0 HB3 SER A 26 48.167 -23.271 -2.402 1.00 1.00 H new ATOM 0 HG SER A 26 48.678 -25.277 -1.330 1.00 1.00 H new ATOM 380 N SER A 27 45.753 -23.206 -3.769 1.00 1.00 N ATOM 381 CA SER A 27 44.308 -23.175 -3.579 1.00 1.00 C ATOM 382 C SER A 27 43.596 -22.911 -4.902 1.00 1.00 C ATOM 383 O SER A 27 42.412 -22.572 -4.923 1.00 1.00 O ATOM 384 CB SER A 27 43.936 -22.086 -2.574 1.00 1.00 C ATOM 385 OG SER A 27 44.176 -22.563 -1.256 1.00 1.00 O ATOM 0 H SER A 27 46.226 -22.323 -3.579 1.00 1.00 H new ATOM 0 HA SER A 27 43.992 -24.146 -3.197 1.00 1.00 H new ATOM 0 HB2 SER A 27 44.523 -21.187 -2.760 1.00 1.00 H new ATOM 0 HB3 SER A 27 42.887 -21.812 -2.689 1.00 1.00 H new ATOM 0 HG SER A 27 43.940 -21.867 -0.608 1.00 1.00 H new ATOM 391 N GLY A 28 44.327 -23.068 -6.002 1.00 1.00 N ATOM 392 CA GLY A 28 43.762 -22.846 -7.329 1.00 1.00 C ATOM 393 C GLY A 28 43.992 -24.058 -8.225 1.00 1.00 C ATOM 394 O GLY A 28 44.244 -23.918 -9.422 1.00 1.00 O ATOM 0 H GLY A 28 45.308 -23.347 -6.001 1.00 1.00 H new ATOM 0 HA2 GLY A 28 42.694 -22.647 -7.246 1.00 1.00 H new ATOM 0 HA3 GLY A 28 44.216 -21.964 -7.780 1.00 1.00 H new ATOM 398 N ALA A 29 43.905 -25.245 -7.636 1.00 1.00 N ATOM 399 CA ALA A 29 44.106 -26.477 -8.390 1.00 1.00 C ATOM 400 C ALA A 29 43.206 -27.586 -7.857 1.00 1.00 C ATOM 401 O ALA A 29 43.160 -28.682 -8.417 1.00 1.00 O ATOM 402 CB ALA A 29 45.569 -26.914 -8.295 1.00 1.00 C ATOM 0 H ALA A 29 43.698 -25.381 -6.646 1.00 1.00 H new ATOM 0 HA ALA A 29 43.850 -26.288 -9.433 1.00 1.00 H new ATOM 0 HB1 ALA A 29 45.711 -27.835 -8.861 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.209 -26.133 -8.706 1.00 1.00 H new ATOM 0 HB3 ALA A 29 45.830 -27.086 -7.251 1.00 1.00 H new ATOM 408 N LEU A 30 42.491 -27.295 -6.774 1.00 1.00 N ATOM 409 CA LEU A 30 41.595 -28.280 -6.177 1.00 1.00 C ATOM 410 C LEU A 30 40.268 -27.636 -5.784 1.00 1.00 C ATOM 411 O LEU A 30 39.215 -28.270 -5.859 1.00 1.00 O ATOM 412 CB LEU A 30 42.251 -28.907 -4.944 1.00 1.00 C ATOM 413 CG LEU A 30 42.771 -27.806 -4.017 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.193 -27.999 -2.614 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.299 -27.880 -3.950 1.00 1.00 C ATOM 0 H LEU A 30 42.514 -26.394 -6.296 1.00 1.00 H new ATOM 0 HA LEU A 30 41.399 -29.057 -6.916 1.00 1.00 H new ATOM 0 HB2 LEU A 30 41.530 -29.530 -4.415 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.072 -29.557 -5.248 1.00 1.00 H new ATOM 0 HG LEU A 30 42.466 -26.833 -4.403 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.565 -27.214 -1.956 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.105 -27.950 -2.659 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.497 -28.971 -2.226 1.00 1.00 H new ATOM 0 HD21 LEU A 30 44.673 -27.097 -3.290 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.600 -28.854 -3.564 1.00 1.00 H new ATOM 0 HD23 LEU A 30 44.714 -27.742 -4.948 1.00 1.00 H new ATOM 446 N PRO A 32 38.907 -24.905 -7.297 1.00 1.00 N ATOM 447 CA PRO A 32 38.170 -24.492 -8.529 1.00 1.00 C ATOM 448 C PRO A 32 37.271 -25.605 -9.058 1.00 1.00 C ATOM 449 O PRO A 32 36.225 -25.343 -9.653 1.00 1.00 O ATOM 450 CB PRO A 32 39.272 -24.159 -9.544 1.00 1.00 C ATOM 451 CG PRO A 32 40.530 -24.011 -8.753 1.00 1.00 C ATOM 452 CD PRO A 32 40.362 -24.867 -7.502 1.00 1.00 C ATOM 0 HA PRO A 32 37.506 -23.650 -8.333 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.370 -24.950 -10.287 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.040 -23.241 -10.084 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.393 -24.338 -9.333 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.701 -22.967 -8.488 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.772 -25.867 -7.643 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.875 -24.430 -6.646 1.00 1.00 H new ATOM 460 N ALA A 33 37.687 -26.846 -8.839 1.00 1.00 N ATOM 461 CA ALA A 33 36.916 -27.994 -9.300 1.00 1.00 C ATOM 462 C ALA A 33 35.475 -27.909 -8.809 1.00 1.00 C ATOM 463 O ALA A 33 34.564 -27.605 -9.581 1.00 1.00 O ATOM 464 CB ALA A 33 37.554 -29.290 -8.796 1.00 1.00 C ATOM 0 H ALA A 33 38.549 -27.083 -8.348 1.00 1.00 H new ATOM 0 HA ALA A 33 36.915 -27.990 -10.390 1.00 1.00 H new ATOM 0 HB1 ALA A 33 36.971 -30.142 -9.145 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.572 -29.366 -9.177 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.574 -29.286 -7.706 1.00 1.00 H new ATOM 470 N ILE A 34 35.272 -28.178 -7.524 1.00 1.00 N ATOM 471 CA ILE A 34 33.933 -28.127 -6.951 1.00 1.00 C ATOM 472 C ILE A 34 33.266 -26.799 -7.284 1.00 1.00 C ATOM 473 O ILE A 34 32.143 -26.768 -7.783 1.00 1.00 O ATOM 474 CB ILE A 34 33.999 -28.305 -5.432 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.062 -29.798 -5.105 1.00 1.00 C ATOM 476 CG2 ILE A 34 32.752 -27.692 -4.786 1.00 1.00 C ATOM 477 CD1 ILE A 34 34.399 -29.983 -3.626 1.00 1.00 C ATOM 0 H ILE A 34 36.009 -28.431 -6.866 1.00 1.00 H new ATOM 0 HA ILE A 34 33.344 -28.938 -7.379 1.00 1.00 H new ATOM 0 HB ILE A 34 34.886 -27.805 -5.044 1.00 1.00 H new ATOM 0 HG12 ILE A 34 33.107 -30.272 -5.333 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.815 -30.285 -5.724 1.00 1.00 H new ATOM 0 HG21 ILE A 34 32.802 -27.820 -3.705 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.704 -26.629 -5.023 1.00 1.00 H new ATOM 0 HG23 ILE A 34 31.861 -28.190 -5.170 1.00 1.00 H new ATOM 0 HD11 ILE A 34 34.444 -31.047 -3.393 1.00 1.00 H new ATOM 0 HD12 ILE A 34 35.364 -29.524 -3.413 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.630 -29.510 -3.016 1.00 1.00 H new ATOM 489 N TYR A 35 33.968 -25.706 -7.007 1.00 1.00 N ATOM 490 CA TYR A 35 33.434 -24.379 -7.286 1.00 1.00 C ATOM 491 C TYR A 35 32.730 -24.369 -8.637 1.00 1.00 C ATOM 492 O TYR A 35 31.552 -24.029 -8.733 1.00 1.00 O ATOM 493 CB TYR A 35 34.567 -23.352 -7.290 1.00 1.00 C ATOM 494 CG TYR A 35 34.442 -22.461 -6.078 1.00 1.00 C ATOM 495 CD1 TYR A 35 34.861 -22.923 -4.824 1.00 1.00 C ATOM 496 CD2 TYR A 35 33.905 -21.175 -6.207 1.00 1.00 C ATOM 497 CE1 TYR A 35 34.743 -22.099 -3.699 1.00 1.00 C ATOM 498 CE2 TYR A 35 33.787 -20.350 -5.081 1.00 1.00 C ATOM 499 CZ TYR A 35 34.206 -20.812 -3.828 1.00 1.00 C ATOM 500 OH TYR A 35 34.090 -19.999 -2.718 1.00 1.00 O ATOM 0 H TYR A 35 34.900 -25.712 -6.593 1.00 1.00 H new ATOM 0 HA TYR A 35 32.715 -24.120 -6.508 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.532 -23.859 -7.284 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.527 -22.754 -8.200 1.00 1.00 H new ATOM 0 HD1 TYR A 35 35.275 -23.915 -4.725 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.582 -20.819 -7.174 1.00 1.00 H new ATOM 0 HE1 TYR A 35 35.066 -22.455 -2.732 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.373 -19.358 -5.180 1.00 1.00 H new ATOM 0 HH TYR A 35 33.699 -19.140 -2.981 1.00 1.00 H new ATOM 510 N MET A 36 33.462 -24.754 -9.678 1.00 1.00 N ATOM 511 CA MET A 36 32.900 -24.794 -11.021 1.00 1.00 C ATOM 512 C MET A 36 31.703 -25.737 -11.068 1.00 1.00 C ATOM 513 O MET A 36 30.621 -25.359 -11.516 1.00 1.00 O ATOM 514 CB MET A 36 33.963 -25.267 -12.015 1.00 1.00 C ATOM 515 CG MET A 36 34.616 -24.055 -12.685 1.00 1.00 C ATOM 516 SD MET A 36 35.079 -22.840 -11.426 1.00 1.00 S ATOM 517 CE MET A 36 34.149 -21.444 -12.106 1.00 1.00 C ATOM 0 H MET A 36 34.439 -25.041 -9.617 1.00 1.00 H new ATOM 0 HA MET A 36 32.571 -23.790 -11.291 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.718 -25.861 -11.500 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.510 -25.911 -12.768 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.498 -24.368 -13.245 1.00 1.00 H new ATOM 0 HG3 MET A 36 33.926 -23.607 -13.401 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.363 -20.547 -11.526 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.441 -21.283 -13.144 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.082 -21.660 -12.059 1.00 1.00 H new ATOM 527 N LEU A 37 31.904 -26.963 -10.600 1.00 1.00 N ATOM 528 CA LEU A 37 30.832 -27.950 -10.593 1.00 1.00 C ATOM 529 C LEU A 37 29.574 -27.359 -9.969 1.00 1.00 C ATOM 530 O LEU A 37 28.472 -27.534 -10.487 1.00 1.00 O ATOM 531 CB LEU A 37 31.265 -29.186 -9.802 1.00 1.00 C ATOM 532 CG LEU A 37 30.526 -30.417 -10.333 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.325 -31.036 -11.481 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.374 -31.443 -9.208 1.00 1.00 C ATOM 0 H LEU A 37 32.792 -27.295 -10.223 1.00 1.00 H new ATOM 0 HA LEU A 37 30.617 -28.237 -11.622 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.342 -29.329 -9.891 1.00 1.00 H new ATOM 0 HB3 LEU A 37 31.048 -29.047 -8.743 1.00 1.00 H new ATOM 0 HG LEU A 37 29.541 -30.122 -10.694 1.00 1.00 H new ATOM 0 HD11 LEU A 37 30.799 -31.913 -11.859 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.436 -30.306 -12.282 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.310 -31.332 -11.121 1.00 1.00 H new ATOM 0 HD21 LEU A 37 29.848 -32.320 -9.584 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.360 -31.738 -8.849 1.00 1.00 H new ATOM 0 HD23 LEU A 37 29.806 -31.003 -8.389 1.00 1.00 H new ATOM 546 N VAL A 38 29.748 -26.661 -8.853 1.00 1.00 N ATOM 547 CA VAL A 38 28.618 -26.048 -8.163 1.00 1.00 C ATOM 548 C VAL A 38 28.199 -24.752 -8.852 1.00 1.00 C ATOM 549 O VAL A 38 27.116 -24.225 -8.594 1.00 1.00 O ATOM 550 CB VAL A 38 28.991 -25.756 -6.709 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.860 -24.977 -6.037 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.210 -27.076 -5.966 1.00 1.00 C ATOM 0 H VAL A 38 30.653 -26.506 -8.409 1.00 1.00 H new ATOM 0 HA VAL A 38 27.781 -26.746 -8.193 1.00 1.00 H new ATOM 0 HB VAL A 38 29.906 -25.164 -6.681 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.127 -24.769 -5.001 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.701 -24.037 -6.566 1.00 1.00 H new ATOM 0 HG13 VAL A 38 26.945 -25.568 -6.064 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.476 -26.870 -4.929 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.294 -27.666 -5.995 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.016 -27.633 -6.444 1.00 1.00 H new ATOM 562 N PHE A 39 29.059 -24.239 -9.727 1.00 1.00 N ATOM 563 CA PHE A 39 28.758 -23.002 -10.441 1.00 1.00 C ATOM 564 C PHE A 39 27.838 -23.272 -11.626 1.00 1.00 C ATOM 565 O PHE A 39 26.732 -22.736 -11.700 1.00 1.00 O ATOM 566 CB PHE A 39 30.050 -22.352 -10.939 1.00 1.00 C ATOM 567 CG PHE A 39 29.755 -20.951 -11.418 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.323 -20.737 -12.732 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.913 -19.866 -10.548 1.00 1.00 C ATOM 570 CE1 PHE A 39 29.049 -19.439 -13.177 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.639 -18.567 -10.992 1.00 1.00 C ATOM 572 CZ PHE A 39 29.206 -18.353 -12.306 1.00 1.00 C ATOM 0 H PHE A 39 29.961 -24.655 -9.957 1.00 1.00 H new ATOM 0 HA PHE A 39 28.254 -22.327 -9.750 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.789 -22.326 -10.138 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.478 -22.942 -11.749 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.201 -21.574 -13.403 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.246 -20.031 -9.534 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.717 -19.274 -14.191 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.762 -17.730 -10.321 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.993 -17.351 -12.648 1.00 1.00 H new ATOM 582 N LEU A 40 28.302 -24.102 -12.554 1.00 1.00 N ATOM 583 CA LEU A 40 27.508 -24.429 -13.736 1.00 1.00 C ATOM 584 C LEU A 40 26.284 -25.257 -13.355 1.00 1.00 C ATOM 585 O LEU A 40 25.472 -25.605 -14.212 1.00 1.00 O ATOM 586 CB LEU A 40 28.356 -25.199 -14.755 1.00 1.00 C ATOM 587 CG LEU A 40 29.140 -26.316 -14.057 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.825 -27.654 -14.729 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.641 -26.033 -14.173 1.00 1.00 C ATOM 0 H LEU A 40 29.214 -24.557 -12.513 1.00 1.00 H new ATOM 0 HA LEU A 40 27.173 -23.494 -14.185 1.00 1.00 H new ATOM 0 HB2 LEU A 40 27.714 -25.623 -15.527 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.046 -24.518 -15.254 1.00 1.00 H new ATOM 0 HG LEU A 40 28.856 -26.358 -13.006 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.382 -28.450 -14.234 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.757 -27.857 -14.653 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.112 -27.610 -15.780 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.200 -26.826 -13.677 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.923 -25.993 -15.225 1.00 1.00 H new ATOM 0 HD23 LEU A 40 30.869 -25.078 -13.700 1.00 1.00 H new ATOM 601 N LEU A 41 26.158 -25.563 -12.065 1.00 1.00 N ATOM 602 CA LEU A 41 25.025 -26.346 -11.575 1.00 1.00 C ATOM 603 C LEU A 41 24.273 -25.577 -10.495 1.00 1.00 C ATOM 604 O LEU A 41 23.197 -25.990 -10.061 1.00 1.00 O ATOM 605 CB LEU A 41 25.513 -27.679 -11.003 1.00 1.00 C ATOM 606 CG LEU A 41 26.308 -28.439 -12.070 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.851 -29.739 -11.471 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.400 -28.769 -13.258 1.00 1.00 C ATOM 0 H LEU A 41 26.822 -25.283 -11.344 1.00 1.00 H new ATOM 0 HA LEU A 41 24.352 -26.535 -12.412 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.137 -27.503 -10.127 1.00 1.00 H new ATOM 0 HB3 LEU A 41 24.663 -28.277 -10.674 1.00 1.00 H new ATOM 0 HG LEU A 41 27.136 -27.817 -12.411 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.417 -30.281 -12.229 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.503 -29.507 -10.629 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.021 -30.356 -11.128 1.00 1.00 H new ATOM 0 HD21 LEU A 41 25.971 -29.309 -14.013 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.569 -29.388 -12.920 1.00 1.00 H new ATOM 0 HD23 LEU A 41 25.013 -27.845 -13.688 1.00 1.00 H new ATOM 620 N GLY A 42 24.847 -24.458 -10.064 1.00 1.00 N ATOM 621 CA GLY A 42 24.224 -23.637 -9.031 1.00 1.00 C ATOM 622 C GLY A 42 24.278 -22.159 -9.403 1.00 1.00 C ATOM 623 O GLY A 42 23.920 -21.294 -8.604 1.00 1.00 O ATOM 0 H GLY A 42 25.737 -24.100 -10.411 1.00 1.00 H new ATOM 0 HA2 GLY A 42 23.187 -23.944 -8.894 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.732 -23.795 -8.080 1.00 1.00 H new ATOM 627 N THR A 43 24.726 -21.877 -10.623 1.00 1.00 N ATOM 628 CA THR A 43 24.821 -20.499 -11.090 1.00 1.00 C ATOM 629 C THR A 43 24.589 -20.425 -12.596 1.00 1.00 C ATOM 630 O THR A 43 24.986 -19.460 -13.248 1.00 1.00 O ATOM 631 CB THR A 43 26.201 -19.926 -10.755 1.00 1.00 C ATOM 632 OG1 THR A 43 26.702 -20.559 -9.586 1.00 1.00 O ATOM 633 CG2 THR A 43 26.085 -18.421 -10.512 1.00 1.00 C ATOM 0 H THR A 43 25.026 -22.578 -11.300 1.00 1.00 H new ATOM 0 HA THR A 43 24.053 -19.912 -10.587 1.00 1.00 H new ATOM 0 HB THR A 43 26.882 -20.106 -11.587 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.496 -20.080 -9.270 1.00 1.00 H new ATOM 0 HG21 THR A 43 27.068 -18.014 -10.274 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.699 -17.936 -11.409 1.00 1.00 H new ATOM 0 HG23 THR A 43 25.405 -18.238 -9.680 1.00 1.00 H new ATOM 641 N THR A 44 23.944 -21.453 -13.139 1.00 1.00 N ATOM 642 CA THR A 44 23.659 -21.501 -14.569 1.00 1.00 C ATOM 643 C THR A 44 22.201 -21.878 -14.807 1.00 1.00 C ATOM 644 O THR A 44 21.502 -21.234 -15.590 1.00 1.00 O ATOM 645 CB THR A 44 24.571 -22.523 -15.250 1.00 1.00 C ATOM 646 OG1 THR A 44 25.868 -21.967 -15.408 1.00 1.00 O ATOM 647 CG2 THR A 44 23.999 -22.887 -16.621 1.00 1.00 C ATOM 0 H THR A 44 23.610 -22.261 -12.613 1.00 1.00 H new ATOM 0 HA THR A 44 23.843 -20.514 -14.993 1.00 1.00 H new ATOM 0 HB THR A 44 24.633 -23.421 -14.635 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.431 -22.590 -15.913 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.650 -23.615 -17.105 1.00 1.00 H new ATOM 0 HG22 THR A 44 23.004 -23.315 -16.498 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.935 -21.991 -17.238 1.00 1.00 H new ATOM 655 N GLY A 45 21.748 -22.923 -14.124 1.00 1.00 N ATOM 656 CA GLY A 45 20.370 -23.378 -14.262 1.00 1.00 C ATOM 657 C GLY A 45 19.540 -22.965 -13.053 1.00 1.00 C ATOM 658 O GLY A 45 18.335 -23.211 -13.000 1.00 1.00 O ATOM 0 H GLY A 45 22.312 -23.469 -13.472 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.933 -22.959 -15.169 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.349 -24.462 -14.370 1.00 1.00 H new ATOM 662 N ASN A 46 20.194 -22.334 -12.083 1.00 1.00 N ATOM 663 CA ASN A 46 19.508 -21.888 -10.875 1.00 1.00 C ATOM 664 C ASN A 46 19.024 -20.450 -11.035 1.00 1.00 C ATOM 665 O ASN A 46 17.856 -20.148 -10.786 1.00 1.00 O ATOM 666 CB ASN A 46 20.453 -21.980 -9.676 1.00 1.00 C ATOM 667 CG ASN A 46 20.701 -20.590 -9.099 1.00 1.00 C ATOM 668 OD1 ASN A 46 21.607 -19.821 -9.641 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 20.053 -20.193 -8.131 1.00 1.00 N flip ATOM 0 H ASN A 46 21.191 -22.121 -12.109 1.00 1.00 H new ATOM 0 HA ASN A 46 18.645 -22.533 -10.708 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.023 -22.628 -8.912 1.00 1.00 H new ATOM 0 HB3 ASN A 46 21.398 -22.430 -9.981 1.00 1.00 H new ATOM 0 HD21 ASN A 46 19.346 -20.795 -7.709 1.00 1.00 H new ATOM 0 HD22 ASN A 46 20.223 -19.262 -7.751 1.00 1.00 H new ATOM 676 N GLY A 47 19.926 -19.569 -11.453 1.00 1.00 N ATOM 677 CA GLY A 47 19.579 -18.166 -11.643 1.00 1.00 C ATOM 678 C GLY A 47 18.556 -18.006 -12.763 1.00 1.00 C ATOM 679 O GLY A 47 17.557 -17.304 -12.608 1.00 1.00 O ATOM 0 H GLY A 47 20.897 -19.799 -11.665 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.176 -17.758 -10.716 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.476 -17.594 -11.880 1.00 1.00 H new ATOM 683 N LEU A 48 18.813 -18.662 -13.889 1.00 1.00 N ATOM 684 CA LEU A 48 17.906 -18.586 -15.030 1.00 1.00 C ATOM 685 C LEU A 48 16.499 -19.009 -14.619 1.00 1.00 C ATOM 686 O LEU A 48 15.520 -18.332 -14.932 1.00 1.00 O ATOM 687 CB LEU A 48 18.412 -19.495 -16.157 1.00 1.00 C ATOM 688 CG LEU A 48 17.554 -19.303 -17.415 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.709 -17.876 -17.950 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.007 -20.296 -18.488 1.00 1.00 C ATOM 0 H LEU A 48 19.635 -19.248 -14.037 1.00 1.00 H new ATOM 0 HA LEU A 48 17.874 -17.555 -15.384 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.454 -19.266 -16.380 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.376 -20.537 -15.838 1.00 1.00 H new ATOM 0 HG LEU A 48 16.508 -19.476 -17.163 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.095 -17.753 -18.842 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.388 -17.165 -17.188 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.754 -17.693 -18.200 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.401 -20.165 -19.384 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.055 -20.118 -18.729 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.888 -21.313 -18.116 1.00 1.00 H new ATOM 702 N VAL A 49 16.407 -20.133 -13.916 1.00 1.00 N ATOM 703 CA VAL A 49 15.115 -20.638 -13.467 1.00 1.00 C ATOM 704 C VAL A 49 14.441 -19.635 -12.538 1.00 1.00 C ATOM 705 O VAL A 49 13.453 -18.998 -12.905 1.00 1.00 O ATOM 706 CB VAL A 49 15.299 -21.969 -12.737 1.00 1.00 C ATOM 707 CG1 VAL A 49 14.062 -22.260 -11.885 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.487 -23.090 -13.762 1.00 1.00 C ATOM 0 H VAL A 49 17.205 -20.708 -13.647 1.00 1.00 H new ATOM 0 HA VAL A 49 14.482 -20.788 -14.341 1.00 1.00 H new ATOM 0 HB VAL A 49 16.177 -21.912 -12.094 1.00 1.00 H new ATOM 0 HG11 VAL A 49 14.193 -23.209 -11.365 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.927 -21.462 -11.155 1.00 1.00 H new ATOM 0 HG13 VAL A 49 13.183 -22.317 -12.527 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.618 -24.039 -13.243 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.609 -23.146 -14.405 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.368 -22.884 -14.369 1.00 1.00 H new ATOM 718 N LEU A 50 14.981 -19.498 -11.331 1.00 1.00 N ATOM 719 CA LEU A 50 14.423 -18.569 -10.355 1.00 1.00 C ATOM 720 C LEU A 50 14.031 -17.258 -11.027 1.00 1.00 C ATOM 721 O LEU A 50 13.090 -16.588 -10.601 1.00 1.00 O ATOM 722 CB LEU A 50 15.448 -18.294 -9.253 1.00 1.00 C ATOM 723 CG LEU A 50 15.526 -19.499 -8.315 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.928 -19.585 -7.708 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.496 -19.341 -7.194 1.00 1.00 C ATOM 0 H LEU A 50 15.799 -20.015 -11.007 1.00 1.00 H new ATOM 0 HA LEU A 50 13.532 -19.020 -9.918 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.426 -18.098 -9.692 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.166 -17.402 -8.694 1.00 1.00 H new ATOM 0 HG LEU A 50 15.316 -20.409 -8.877 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.983 -20.444 -7.039 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.663 -19.698 -8.505 1.00 1.00 H new ATOM 0 HD13 LEU A 50 17.138 -18.675 -7.147 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.551 -20.200 -6.525 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.706 -18.430 -6.633 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.496 -19.280 -7.624 1.00 1.00 H new ATOM 737 N TRP A 51 14.758 -16.897 -12.079 1.00 1.00 N ATOM 738 CA TRP A 51 14.477 -15.663 -12.803 1.00 1.00 C ATOM 739 C TRP A 51 13.250 -15.831 -13.694 1.00 1.00 C ATOM 740 O TRP A 51 12.324 -15.023 -13.651 1.00 1.00 O ATOM 741 CB TRP A 51 15.684 -15.274 -13.658 1.00 1.00 C ATOM 742 CG TRP A 51 15.330 -14.103 -14.517 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.495 -12.807 -14.170 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.755 -14.098 -15.856 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.058 -12.006 -15.209 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.592 -12.756 -16.272 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.362 -15.119 -16.741 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.059 -12.436 -17.521 1.00 1.00 C ATOM 749 CZ3 TRP A 51 13.825 -14.801 -18.000 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.674 -13.462 -18.389 1.00 1.00 C ATOM 0 H TRP A 51 15.541 -17.437 -12.447 1.00 1.00 H new ATOM 0 HA TRP A 51 14.278 -14.875 -12.077 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.531 -15.027 -13.019 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.989 -16.116 -14.280 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.902 -12.455 -13.234 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.077 -10.986 -15.193 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.474 -16.153 -16.451 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 13.945 -11.403 -17.815 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.527 -15.592 -18.672 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.261 -13.224 -19.358 1.00 1.00 H new ATOM 761 N THR A 52 13.253 -16.887 -14.502 1.00 1.00 N ATOM 762 CA THR A 52 12.133 -17.152 -15.398 1.00 1.00 C ATOM 763 C THR A 52 10.863 -17.425 -14.600 1.00 1.00 C ATOM 764 O THR A 52 9.790 -16.921 -14.931 1.00 1.00 O ATOM 765 CB THR A 52 12.451 -18.358 -16.287 1.00 1.00 C ATOM 766 OG1 THR A 52 13.251 -17.939 -17.382 1.00 1.00 O ATOM 767 CG2 THR A 52 11.150 -18.970 -16.809 1.00 1.00 C ATOM 0 H THR A 52 14.011 -17.567 -14.555 1.00 1.00 H new ATOM 0 HA THR A 52 11.973 -16.273 -16.022 1.00 1.00 H new ATOM 0 HB THR A 52 12.992 -19.104 -15.705 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.313 -16.961 -17.386 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.379 -19.828 -17.441 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.537 -19.293 -15.968 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.606 -18.226 -17.391 1.00 1.00 H new ATOM 775 N VAL A 53 10.992 -18.228 -13.550 1.00 1.00 N ATOM 776 CA VAL A 53 9.847 -18.564 -12.711 1.00 1.00 C ATOM 777 C VAL A 53 9.221 -17.301 -12.128 1.00 1.00 C ATOM 778 O VAL A 53 8.002 -17.132 -12.159 1.00 1.00 O ATOM 779 CB VAL A 53 10.286 -19.489 -11.575 1.00 1.00 C ATOM 780 CG1 VAL A 53 9.192 -19.539 -10.506 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.521 -20.896 -12.127 1.00 1.00 C ATOM 0 H VAL A 53 11.871 -18.656 -13.260 1.00 1.00 H new ATOM 0 HA VAL A 53 9.105 -19.072 -13.327 1.00 1.00 H new ATOM 0 HB VAL A 53 11.208 -19.111 -11.134 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.505 -20.198 -9.696 1.00 1.00 H new ATOM 0 HG12 VAL A 53 9.021 -18.537 -10.113 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.270 -19.918 -10.947 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.834 -21.556 -11.318 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.598 -21.273 -12.567 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.299 -20.862 -12.890 1.00 1.00 H new ATOM 791 N PHE A 54 10.061 -16.421 -11.598 1.00 1.00 N ATOM 792 CA PHE A 54 9.578 -15.177 -11.010 1.00 1.00 C ATOM 793 C PHE A 54 8.800 -14.363 -12.038 1.00 1.00 C ATOM 794 O PHE A 54 8.090 -13.420 -11.687 1.00 1.00 O ATOM 795 CB PHE A 54 10.759 -14.354 -10.491 1.00 1.00 C ATOM 796 CG PHE A 54 10.897 -14.554 -9.001 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.840 -15.843 -8.458 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.081 -13.449 -8.160 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.967 -16.028 -7.077 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.208 -13.634 -6.779 1.00 1.00 C ATOM 801 CZ PHE A 54 11.151 -14.924 -6.237 1.00 1.00 C ATOM 0 H PHE A 54 11.073 -16.543 -11.563 1.00 1.00 H new ATOM 0 HA PHE A 54 8.913 -15.422 -10.182 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.676 -14.657 -10.996 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.606 -13.298 -10.714 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.698 -16.695 -9.106 1.00 1.00 H new ATOM 0 HD2 PHE A 54 11.125 -12.454 -8.578 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.923 -17.023 -6.659 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.350 -12.782 -6.131 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.249 -15.067 -5.171 1.00 1.00 H new ATOM 811 N ARG A 55 8.941 -14.733 -13.309 1.00 1.00 N ATOM 812 CA ARG A 55 8.251 -14.029 -14.386 1.00 1.00 C ATOM 813 C ARG A 55 7.165 -14.910 -15.002 1.00 1.00 C ATOM 814 O ARG A 55 6.537 -14.528 -15.989 1.00 1.00 O ATOM 815 CB ARG A 55 9.254 -13.622 -15.469 1.00 1.00 C ATOM 816 CG ARG A 55 9.840 -12.246 -15.139 1.00 1.00 C ATOM 817 CD ARG A 55 11.262 -12.147 -15.692 1.00 1.00 C ATOM 818 NE ARG A 55 12.216 -12.656 -14.713 1.00 1.00 N ATOM 819 CZ ARG A 55 12.436 -12.012 -13.571 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.805 -10.899 -13.317 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.284 -12.494 -12.703 1.00 1.00 N ATOM 0 H ARG A 55 9.523 -15.512 -13.617 1.00 1.00 H new ATOM 0 HA ARG A 55 7.783 -13.138 -13.967 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.052 -14.361 -15.535 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.763 -13.595 -16.442 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.217 -11.462 -15.569 1.00 1.00 H new ATOM 0 HG3 ARG A 55 9.847 -12.092 -14.060 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.341 -12.716 -16.618 1.00 1.00 H new ATOM 0 HD3 ARG A 55 11.495 -11.110 -15.934 1.00 1.00 H new ATOM 0 HE ARG A 55 12.722 -13.520 -14.908 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.142 -10.522 -13.995 1.00 1.00 H new ATOM 0 HH12 ARG A 55 11.974 -10.405 -12.441 1.00 1.00 H new ATOM 0 HH21 ARG A 55 13.777 -13.364 -12.901 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.453 -12.000 -11.827 1.00 1.00 H new ATOM 835 N LYS A 56 6.949 -16.083 -14.409 1.00 1.00 N ATOM 836 CA LYS A 56 5.933 -17.009 -14.904 1.00 1.00 C ATOM 837 C LYS A 56 4.895 -17.285 -13.820 1.00 1.00 C ATOM 838 O LYS A 56 3.744 -17.607 -14.118 1.00 1.00 O ATOM 839 CB LYS A 56 6.600 -18.317 -15.365 1.00 1.00 C ATOM 840 CG LYS A 56 6.468 -19.407 -14.287 1.00 1.00 C ATOM 841 CD LYS A 56 7.359 -20.609 -14.639 1.00 1.00 C ATOM 842 CE LYS A 56 6.596 -21.557 -15.565 1.00 1.00 C ATOM 843 NZ LYS A 56 5.514 -22.237 -14.797 1.00 1.00 N ATOM 0 H LYS A 56 7.460 -16.413 -13.590 1.00 1.00 H new ATOM 0 HA LYS A 56 5.423 -16.558 -15.755 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.139 -18.658 -16.292 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.653 -18.137 -15.580 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.754 -19.005 -13.315 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.429 -19.726 -14.207 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.273 -20.267 -15.124 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.657 -21.133 -13.731 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.170 -21.002 -16.401 1.00 1.00 H new ATOM 0 HE3 LYS A 56 7.277 -22.296 -15.987 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.317 -23.165 -15.223 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.817 -22.366 -13.811 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 4.653 -21.655 -14.821 1.00 1.00 H new ATOM 857 N LYS A 57 5.309 -17.159 -12.564 1.00 1.00 N ATOM 858 CA LYS A 57 4.407 -17.397 -11.444 1.00 1.00 C ATOM 859 C LYS A 57 3.919 -16.075 -10.860 1.00 1.00 C ATOM 860 O LYS A 57 2.801 -15.984 -10.354 1.00 1.00 O ATOM 861 CB LYS A 57 5.122 -18.204 -10.359 1.00 1.00 C ATOM 862 CG LYS A 57 4.088 -18.815 -9.410 1.00 1.00 C ATOM 863 CD LYS A 57 4.641 -18.816 -7.984 1.00 1.00 C ATOM 864 CE LYS A 57 3.638 -19.494 -7.049 1.00 1.00 C ATOM 865 NZ LYS A 57 3.714 -20.972 -7.226 1.00 1.00 N ATOM 0 H LYS A 57 6.257 -16.895 -12.297 1.00 1.00 H new ATOM 0 HA LYS A 57 3.547 -17.960 -11.807 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.723 -18.991 -10.814 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.805 -17.561 -9.804 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.160 -18.245 -9.451 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.851 -19.833 -9.720 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.596 -19.341 -7.953 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.828 -17.794 -7.654 1.00 1.00 H new ATOM 0 HE2 LYS A 57 3.853 -19.229 -6.014 1.00 1.00 H new ATOM 0 HE3 LYS A 57 2.629 -19.143 -7.264 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 3.176 -21.440 -6.469 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 3.312 -21.232 -8.149 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.708 -21.276 -7.183 1.00 1.00 H new ATOM 879 N GLY A 58 4.766 -15.053 -10.933 1.00 1.00 N ATOM 880 CA GLY A 58 4.411 -13.740 -10.409 1.00 1.00 C ATOM 881 C GLY A 58 3.571 -12.961 -11.415 1.00 1.00 C ATOM 882 O GLY A 58 2.725 -12.151 -11.037 1.00 1.00 O ATOM 0 H GLY A 58 5.697 -15.108 -11.347 1.00 1.00 H new ATOM 0 HA2 GLY A 58 3.857 -13.854 -9.477 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.317 -13.180 -10.175 1.00 1.00 H new ATOM 886 N HIS A 59 3.812 -13.210 -12.698 1.00 1.00 N ATOM 887 CA HIS A 59 3.072 -12.527 -13.751 1.00 1.00 C ATOM 888 C HIS A 59 1.578 -12.805 -13.624 1.00 1.00 C ATOM 889 O HIS A 59 0.753 -12.106 -14.214 1.00 1.00 O ATOM 890 CB HIS A 59 3.565 -12.991 -15.122 1.00 1.00 C ATOM 891 CG HIS A 59 2.428 -13.627 -15.875 1.00 1.00 C ATOM 892 ND1 HIS A 59 1.570 -12.893 -16.678 1.00 1.00 N ATOM 893 CD2 HIS A 59 1.996 -14.928 -15.957 1.00 1.00 C ATOM 894 CE1 HIS A 59 0.674 -13.747 -17.203 1.00 1.00 C ATOM 895 NE2 HIS A 59 0.888 -15.002 -16.795 1.00 1.00 N ATOM 0 H HIS A 59 4.509 -13.875 -13.032 1.00 1.00 H new ATOM 0 HA HIS A 59 3.240 -11.455 -13.649 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.959 -12.144 -15.684 1.00 1.00 H new ATOM 0 HB3 HIS A 59 4.381 -13.704 -15.005 1.00 1.00 H new ATOM 0 HD2 HIS A 59 2.448 -15.767 -15.448 1.00 1.00 H new ATOM 0 HE1 HIS A 59 -0.121 -13.455 -17.873 1.00 1.00 H new ATOM 0 HE2 HIS A 59 0.354 -15.834 -17.044 1.00 1.00 H new