USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 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 :FLIP amide:sc= -1.25 F(o=-3.2!,f=-1.2) USER MOD Single : A 16 GLN : amide:sc= -0.221 X(o=-0.22,f=0) USER MOD Single : A 17 SER OG : rot -58:sc= 0.627 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.022 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 64:sc= -0.044 USER MOD Single : A 44 THR OG1 : rot 169:sc= -0.761! USER MOD Single : A 46 ASN :FLIP amide:sc= -1.68 F(o=-4.1!,f=-1.7) USER MOD Single : A 52 THR OG1 : rot -26:sc= 0.665 USER MOD Single : A 56 LYS NZ :NH3+ -156:sc= -0.227 (180deg=-1.37!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 49.879 -3.560 6.310 1.00 1.00 N ATOM 165 CA GLY A 12 49.052 -4.004 7.426 1.00 1.00 C ATOM 166 C GLY A 12 47.800 -4.713 6.925 1.00 1.00 C ATOM 167 O GLY A 12 46.779 -4.752 7.612 1.00 1.00 O ATOM 0 HA2 GLY A 12 49.625 -4.677 8.064 1.00 1.00 H new ATOM 0 HA3 GLY A 12 48.770 -3.148 8.038 1.00 1.00 H new ATOM 171 N ALA A 13 47.892 -5.270 5.722 1.00 1.00 N ATOM 172 CA ALA A 13 46.765 -5.980 5.124 1.00 1.00 C ATOM 173 C ALA A 13 47.194 -7.368 4.656 1.00 1.00 C ATOM 174 O ALA A 13 46.379 -8.289 4.588 1.00 1.00 O ATOM 175 CB ALA A 13 46.220 -5.186 3.935 1.00 1.00 C ATOM 0 H ALA A 13 48.731 -5.244 5.143 1.00 1.00 H new ATOM 0 HA ALA A 13 45.985 -6.087 5.878 1.00 1.00 H new ATOM 0 HB1 ALA A 13 45.380 -5.722 3.494 1.00 1.00 H new ATOM 0 HB2 ALA A 13 45.887 -4.205 4.274 1.00 1.00 H new ATOM 0 HB3 ALA A 13 47.005 -5.064 3.188 1.00 1.00 H new ATOM 181 N ASP A 14 48.475 -7.512 4.335 1.00 1.00 N ATOM 182 CA ASP A 14 48.999 -8.792 3.874 1.00 1.00 C ATOM 183 C ASP A 14 49.518 -9.614 5.049 1.00 1.00 C ATOM 184 O ASP A 14 49.459 -10.844 5.033 1.00 1.00 O ATOM 185 CB ASP A 14 50.130 -8.564 2.870 1.00 1.00 C ATOM 186 CG ASP A 14 49.561 -8.041 1.555 1.00 1.00 C ATOM 187 OD1 ASP A 14 48.406 -7.651 1.545 1.00 1.00 O ATOM 188 OD2 ASP A 14 50.290 -8.038 0.577 1.00 1.00 O ATOM 0 H ASP A 14 49.166 -6.763 4.385 1.00 1.00 H new ATOM 0 HA ASP A 14 48.190 -9.340 3.391 1.00 1.00 H new ATOM 0 HB2 ASP A 14 50.848 -7.851 3.274 1.00 1.00 H new ATOM 0 HB3 ASP A 14 50.668 -9.496 2.698 1.00 1.00 H new ATOM 193 N ASN A 15 50.023 -8.927 6.068 1.00 1.00 N ATOM 194 CA ASN A 15 50.549 -9.605 7.247 1.00 1.00 C ATOM 195 C ASN A 15 49.519 -10.579 7.809 1.00 1.00 C ATOM 196 O ASN A 15 49.872 -11.587 8.422 1.00 1.00 O ATOM 197 CB ASN A 15 50.920 -8.577 8.320 1.00 1.00 C ATOM 198 CG ASN A 15 51.118 -9.275 9.661 1.00 1.00 C ATOM 199 OD1 ASN A 15 50.083 -9.750 10.297 1.00 1.00 O flip ATOM 200 ND2 ASN A 15 52.245 -9.389 10.142 1.00 1.00 N flip ATOM 0 H ASN A 15 50.079 -7.909 6.102 1.00 1.00 H new ATOM 0 HA ASN A 15 51.439 -10.163 6.955 1.00 1.00 H new ATOM 0 HB2 ASN A 15 51.832 -8.054 8.034 1.00 1.00 H new ATOM 0 HB3 ASN A 15 50.134 -7.826 8.404 1.00 1.00 H new ATOM 0 HD21 ASN A 15 53.053 -9.017 9.643 1.00 1.00 H new ATOM 0 HD22 ASN A 15 52.371 -9.856 11.040 1.00 1.00 H new ATOM 207 N GLN A 16 48.244 -10.273 7.594 1.00 1.00 N ATOM 208 CA GLN A 16 47.169 -11.129 8.083 1.00 1.00 C ATOM 209 C GLN A 16 46.779 -12.155 7.025 1.00 1.00 C ATOM 210 O GLN A 16 46.134 -13.159 7.327 1.00 1.00 O ATOM 211 CB GLN A 16 45.950 -10.281 8.449 1.00 1.00 C ATOM 212 CG GLN A 16 45.139 -9.981 7.187 1.00 1.00 C ATOM 213 CD GLN A 16 44.281 -8.739 7.400 1.00 1.00 C ATOM 214 OE1 GLN A 16 43.057 -8.803 7.294 1.00 1.00 O ATOM 215 NE2 GLN A 16 44.854 -7.604 7.697 1.00 1.00 N ATOM 0 H GLN A 16 47.931 -9.445 7.088 1.00 1.00 H new ATOM 0 HA GLN A 16 47.524 -11.655 8.970 1.00 1.00 H new ATOM 0 HB2 GLN A 16 45.331 -10.809 9.175 1.00 1.00 H new ATOM 0 HB3 GLN A 16 46.269 -9.351 8.919 1.00 1.00 H new ATOM 0 HG2 GLN A 16 45.810 -9.829 6.342 1.00 1.00 H new ATOM 0 HG3 GLN A 16 44.505 -10.833 6.941 1.00 1.00 H new ATOM 0 HE21 GLN A 16 45.869 -7.553 7.785 1.00 1.00 H new ATOM 0 HE22 GLN A 16 44.287 -6.769 7.842 1.00 1.00 H new ATOM 224 N SER A 17 47.175 -11.897 5.783 1.00 1.00 N ATOM 225 CA SER A 17 46.860 -12.806 4.687 1.00 1.00 C ATOM 226 C SER A 17 47.938 -13.878 4.553 1.00 1.00 C ATOM 227 O SER A 17 47.638 -15.044 4.299 1.00 1.00 O ATOM 228 CB SER A 17 46.749 -12.026 3.377 1.00 1.00 C ATOM 229 OG SER A 17 48.041 -11.900 2.795 1.00 1.00 O ATOM 0 H SER A 17 47.711 -11.073 5.511 1.00 1.00 H new ATOM 0 HA SER A 17 45.907 -13.289 4.904 1.00 1.00 H new ATOM 0 HB2 SER A 17 46.076 -12.540 2.690 1.00 1.00 H new ATOM 0 HB3 SER A 17 46.323 -11.040 3.562 1.00 1.00 H new ATOM 0 HG SER A 17 48.641 -11.449 3.425 1.00 1.00 H new ATOM 235 N GLU A 18 49.192 -13.475 4.727 1.00 1.00 N ATOM 236 CA GLU A 18 50.305 -14.409 4.623 1.00 1.00 C ATOM 237 C GLU A 18 50.029 -15.666 5.443 1.00 1.00 C ATOM 238 O GLU A 18 50.605 -16.724 5.189 1.00 1.00 O ATOM 239 CB GLU A 18 51.592 -13.746 5.121 1.00 1.00 C ATOM 240 CG GLU A 18 51.675 -13.871 6.643 1.00 1.00 C ATOM 241 CD GLU A 18 52.624 -12.816 7.202 1.00 1.00 C ATOM 242 OE1 GLU A 18 53.707 -12.675 6.657 1.00 1.00 O ATOM 243 OE2 GLU A 18 52.254 -12.165 8.166 1.00 1.00 O ATOM 0 H GLU A 18 49.461 -12.514 4.939 1.00 1.00 H new ATOM 0 HA GLU A 18 50.422 -14.690 3.576 1.00 1.00 H new ATOM 0 HB2 GLU A 18 52.459 -14.218 4.659 1.00 1.00 H new ATOM 0 HB3 GLU A 18 51.608 -12.696 4.830 1.00 1.00 H new ATOM 0 HG2 GLU A 18 50.684 -13.749 7.081 1.00 1.00 H new ATOM 0 HG3 GLU A 18 52.024 -14.867 6.916 1.00 1.00 H new ATOM 250 N CYS A 19 49.144 -15.542 6.426 1.00 1.00 N ATOM 251 CA CYS A 19 48.798 -16.675 7.277 1.00 1.00 C ATOM 252 C CYS A 19 47.980 -17.700 6.498 1.00 1.00 C ATOM 253 O CYS A 19 48.094 -18.904 6.729 1.00 1.00 O ATOM 254 CB CYS A 19 47.997 -16.194 8.488 1.00 1.00 C ATOM 255 SG CYS A 19 49.060 -15.190 9.555 1.00 1.00 S ATOM 0 H CYS A 19 48.656 -14.675 6.652 1.00 1.00 H new ATOM 0 HA CYS A 19 49.721 -17.145 7.616 1.00 1.00 H new ATOM 0 HB2 CYS A 19 47.137 -15.610 8.160 1.00 1.00 H new ATOM 0 HB3 CYS A 19 47.609 -17.048 9.043 1.00 1.00 H new ATOM 0 HG CYS A 19 48.379 -14.779 10.583 1.00 1.00 H new ATOM 261 N GLU A 20 47.156 -17.215 5.575 1.00 1.00 N ATOM 262 CA GLU A 20 46.323 -18.099 4.768 1.00 1.00 C ATOM 263 C GLU A 20 47.037 -18.472 3.472 1.00 1.00 C ATOM 264 O GLU A 20 46.811 -19.546 2.914 1.00 1.00 O ATOM 265 CB GLU A 20 44.996 -17.413 4.442 1.00 1.00 C ATOM 266 CG GLU A 20 44.351 -18.093 3.233 1.00 1.00 C ATOM 267 CD GLU A 20 42.853 -17.811 3.212 1.00 1.00 C ATOM 268 OE1 GLU A 20 42.490 -16.667 2.992 1.00 1.00 O ATOM 269 OE2 GLU A 20 42.092 -18.742 3.417 1.00 1.00 O ATOM 0 H GLU A 20 47.047 -16.222 5.368 1.00 1.00 H new ATOM 0 HA GLU A 20 46.131 -19.008 5.339 1.00 1.00 H new ATOM 0 HB2 GLU A 20 44.327 -17.465 5.301 1.00 1.00 H new ATOM 0 HB3 GLU A 20 45.163 -16.357 4.232 1.00 1.00 H new ATOM 0 HG2 GLU A 20 44.810 -17.730 2.314 1.00 1.00 H new ATOM 0 HG3 GLU A 20 44.526 -19.168 3.274 1.00 1.00 H new ATOM 276 N TYR A 21 47.898 -17.578 2.998 1.00 1.00 N ATOM 277 CA TYR A 21 48.640 -17.823 1.766 1.00 1.00 C ATOM 278 C TYR A 21 49.338 -19.178 1.822 1.00 1.00 C ATOM 279 O TYR A 21 49.537 -19.826 0.794 1.00 1.00 O ATOM 280 CB TYR A 21 49.679 -16.720 1.556 1.00 1.00 C ATOM 281 CG TYR A 21 50.438 -16.979 0.276 1.00 1.00 C ATOM 282 CD1 TYR A 21 51.487 -17.905 0.260 1.00 1.00 C ATOM 283 CD2 TYR A 21 50.091 -16.291 -0.894 1.00 1.00 C ATOM 284 CE1 TYR A 21 52.191 -18.144 -0.928 1.00 1.00 C ATOM 285 CE2 TYR A 21 50.794 -16.530 -2.080 1.00 1.00 C ATOM 286 CZ TYR A 21 51.844 -17.457 -2.097 1.00 1.00 C ATOM 287 OH TYR A 21 52.538 -17.693 -3.266 1.00 1.00 O ATOM 0 H TYR A 21 48.099 -16.683 3.444 1.00 1.00 H new ATOM 0 HA TYR A 21 47.937 -17.824 0.933 1.00 1.00 H new ATOM 0 HB2 TYR A 21 49.188 -15.748 1.510 1.00 1.00 H new ATOM 0 HB3 TYR A 21 50.368 -16.690 2.400 1.00 1.00 H new ATOM 0 HD1 TYR A 21 51.754 -18.435 1.162 1.00 1.00 H new ATOM 0 HD2 TYR A 21 49.281 -15.576 -0.881 1.00 1.00 H new ATOM 0 HE1 TYR A 21 53.001 -18.858 -0.941 1.00 1.00 H new ATOM 0 HE2 TYR A 21 50.527 -16.000 -2.982 1.00 1.00 H new ATOM 0 HH TYR A 21 52.170 -17.136 -3.983 1.00 1.00 H new ATOM 297 N THR A 22 49.707 -19.600 3.026 1.00 1.00 N ATOM 298 CA THR A 22 50.383 -20.881 3.202 1.00 1.00 C ATOM 299 C THR A 22 49.372 -22.022 3.224 1.00 1.00 C ATOM 300 O THR A 22 49.738 -23.191 3.093 1.00 1.00 O ATOM 301 CB THR A 22 51.177 -20.876 4.511 1.00 1.00 C ATOM 302 OG1 THR A 22 50.360 -20.369 5.557 1.00 1.00 O ATOM 303 CG2 THR A 22 52.417 -19.993 4.354 1.00 1.00 C ATOM 0 H THR A 22 49.551 -19.079 3.889 1.00 1.00 H new ATOM 0 HA THR A 22 51.064 -21.030 2.364 1.00 1.00 H new ATOM 0 HB THR A 22 51.487 -21.893 4.753 1.00 1.00 H new ATOM 0 HG1 THR A 22 50.867 -20.367 6.396 1.00 1.00 H new ATOM 0 HG21 THR A 22 52.982 -19.990 5.286 1.00 1.00 H new ATOM 0 HG22 THR A 22 53.043 -20.384 3.552 1.00 1.00 H new ATOM 0 HG23 THR A 22 52.111 -18.975 4.112 1.00 1.00 H new ATOM 311 N ASP A 23 48.100 -21.678 3.389 1.00 1.00 N ATOM 312 CA ASP A 23 47.044 -22.683 3.425 1.00 1.00 C ATOM 313 C ASP A 23 46.322 -22.752 2.084 1.00 1.00 C ATOM 314 O ASP A 23 46.200 -23.822 1.487 1.00 1.00 O ATOM 315 CB ASP A 23 46.041 -22.348 4.531 1.00 1.00 C ATOM 316 CG ASP A 23 45.914 -23.523 5.494 1.00 1.00 C ATOM 317 OD1 ASP A 23 46.940 -24.036 5.909 1.00 1.00 O ATOM 318 OD2 ASP A 23 44.793 -23.892 5.803 1.00 1.00 O ATOM 0 H ASP A 23 47.776 -20.717 3.499 1.00 1.00 H new ATOM 0 HA ASP A 23 47.499 -23.652 3.629 1.00 1.00 H new ATOM 0 HB2 ASP A 23 46.366 -21.459 5.071 1.00 1.00 H new ATOM 0 HB3 ASP A 23 45.069 -22.118 4.094 1.00 1.00 H new ATOM 323 N TRP A 24 45.844 -21.604 1.615 1.00 1.00 N ATOM 324 CA TRP A 24 45.135 -21.544 0.342 1.00 1.00 C ATOM 325 C TRP A 24 45.888 -22.327 -0.729 1.00 1.00 C ATOM 326 O TRP A 24 45.283 -23.020 -1.546 1.00 1.00 O ATOM 327 CB TRP A 24 44.979 -20.089 -0.102 1.00 1.00 C ATOM 328 CG TRP A 24 45.171 -19.996 -1.581 1.00 1.00 C ATOM 329 CD1 TRP A 24 44.205 -20.207 -2.504 1.00 1.00 C ATOM 330 CD2 TRP A 24 46.384 -19.675 -2.324 1.00 1.00 C ATOM 331 NE1 TRP A 24 44.747 -20.035 -3.765 1.00 1.00 N ATOM 332 CE2 TRP A 24 46.087 -19.706 -3.707 1.00 1.00 C ATOM 333 CE3 TRP A 24 47.699 -19.361 -1.935 1.00 1.00 C ATOM 334 CZ2 TRP A 24 47.060 -19.436 -4.670 1.00 1.00 C ATOM 335 CZ3 TRP A 24 48.680 -19.089 -2.901 1.00 1.00 C ATOM 336 CH2 TRP A 24 48.362 -19.127 -4.266 1.00 1.00 C ATOM 0 H TRP A 24 45.934 -20.708 2.094 1.00 1.00 H new ATOM 0 HA TRP A 24 44.149 -21.990 0.476 1.00 1.00 H new ATOM 0 HB2 TRP A 24 43.991 -19.718 0.171 1.00 1.00 H new ATOM 0 HB3 TRP A 24 45.708 -19.461 0.410 1.00 1.00 H new ATOM 0 HD1 TRP A 24 43.179 -20.467 -2.291 1.00 1.00 H new ATOM 0 HE1 TRP A 24 44.221 -20.139 -4.633 1.00 1.00 H new ATOM 0 HE3 TRP A 24 47.955 -19.329 -0.886 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 46.809 -19.466 -5.720 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 49.686 -18.849 -2.591 1.00 1.00 H new ATOM 0 HH2 TRP A 24 49.122 -18.918 -5.004 1.00 1.00 H new ATOM 347 N LYS A 25 47.212 -22.209 -0.719 1.00 1.00 N ATOM 348 CA LYS A 25 48.039 -22.908 -1.695 1.00 1.00 C ATOM 349 C LYS A 25 47.790 -24.413 -1.631 1.00 1.00 C ATOM 350 O LYS A 25 47.936 -25.118 -2.628 1.00 1.00 O ATOM 351 CB LYS A 25 49.517 -22.623 -1.426 1.00 1.00 C ATOM 352 CG LYS A 25 50.355 -23.103 -2.613 1.00 1.00 C ATOM 353 CD LYS A 25 51.835 -22.825 -2.339 1.00 1.00 C ATOM 354 CE LYS A 25 52.681 -23.402 -3.476 1.00 1.00 C ATOM 355 NZ LYS A 25 53.918 -22.587 -3.637 1.00 1.00 N ATOM 0 H LYS A 25 47.732 -21.640 -0.051 1.00 1.00 H new ATOM 0 HA LYS A 25 47.774 -22.549 -2.690 1.00 1.00 H new ATOM 0 HB2 LYS A 25 49.669 -21.555 -1.268 1.00 1.00 H new ATOM 0 HB3 LYS A 25 49.836 -23.129 -0.514 1.00 1.00 H new ATOM 0 HG2 LYS A 25 50.198 -24.169 -2.775 1.00 1.00 H new ATOM 0 HG3 LYS A 25 50.041 -22.593 -3.524 1.00 1.00 H new ATOM 0 HD2 LYS A 25 52.005 -21.752 -2.254 1.00 1.00 H new ATOM 0 HD3 LYS A 25 52.130 -23.271 -1.389 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.941 -24.438 -3.261 1.00 1.00 H new ATOM 0 HE3 LYS A 25 52.110 -23.403 -4.404 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 54.494 -22.979 -4.410 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 53.660 -21.605 -3.861 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 54.465 -22.608 -2.753 1.00 1.00 H new ATOM 369 N SER A 26 47.413 -24.895 -0.451 1.00 1.00 N ATOM 370 CA SER A 26 47.147 -26.317 -0.269 1.00 1.00 C ATOM 371 C SER A 26 45.648 -26.595 -0.328 1.00 1.00 C ATOM 372 O SER A 26 45.220 -27.648 -0.802 1.00 1.00 O ATOM 373 CB SER A 26 47.701 -26.784 1.077 1.00 1.00 C ATOM 374 OG SER A 26 49.119 -26.864 0.999 1.00 1.00 O ATOM 0 H SER A 26 47.286 -24.327 0.387 1.00 1.00 H new ATOM 0 HA SER A 26 47.638 -26.864 -1.074 1.00 1.00 H new ATOM 0 HB2 SER A 26 47.407 -26.090 1.865 1.00 1.00 H new ATOM 0 HB3 SER A 26 47.284 -27.757 1.337 1.00 1.00 H new ATOM 0 HG SER A 26 49.478 -27.162 1.861 1.00 1.00 H new ATOM 380 N SER A 27 44.856 -25.645 0.159 1.00 1.00 N ATOM 381 CA SER A 27 43.405 -25.799 0.158 1.00 1.00 C ATOM 382 C SER A 27 42.807 -25.233 -1.124 1.00 1.00 C ATOM 383 O SER A 27 41.594 -25.050 -1.223 1.00 1.00 O ATOM 384 CB SER A 27 42.802 -25.081 1.364 1.00 1.00 C ATOM 385 OG SER A 27 42.821 -25.952 2.487 1.00 1.00 O ATOM 0 H SER A 27 45.191 -24.767 0.556 1.00 1.00 H new ATOM 0 HA SER A 27 43.172 -26.862 0.216 1.00 1.00 H new ATOM 0 HB2 SER A 27 43.367 -24.175 1.582 1.00 1.00 H new ATOM 0 HB3 SER A 27 41.779 -24.774 1.145 1.00 1.00 H new ATOM 0 HG SER A 27 42.436 -25.494 3.263 1.00 1.00 H new ATOM 391 N GLY A 28 43.663 -24.956 -2.102 1.00 1.00 N ATOM 392 CA GLY A 28 43.204 -24.408 -3.374 1.00 1.00 C ATOM 393 C GLY A 28 42.887 -25.520 -4.367 1.00 1.00 C ATOM 394 O GLY A 28 42.634 -25.259 -5.544 1.00 1.00 O ATOM 0 H GLY A 28 44.671 -25.100 -2.040 1.00 1.00 H new ATOM 0 HA2 GLY A 28 42.316 -23.797 -3.211 1.00 1.00 H new ATOM 0 HA3 GLY A 28 43.970 -23.753 -3.789 1.00 1.00 H new ATOM 398 N ALA A 29 42.902 -26.761 -3.885 1.00 1.00 N ATOM 399 CA ALA A 29 42.615 -27.910 -4.739 1.00 1.00 C ATOM 400 C ALA A 29 41.247 -28.496 -4.408 1.00 1.00 C ATOM 401 O ALA A 29 40.971 -29.658 -4.710 1.00 1.00 O ATOM 402 CB ALA A 29 43.690 -28.981 -4.548 1.00 1.00 C ATOM 0 H ALA A 29 43.108 -26.995 -2.914 1.00 1.00 H new ATOM 0 HA ALA A 29 42.613 -27.577 -5.777 1.00 1.00 H new ATOM 0 HB1 ALA A 29 43.470 -29.836 -5.188 1.00 1.00 H new ATOM 0 HB2 ALA A 29 44.664 -28.570 -4.813 1.00 1.00 H new ATOM 0 HB3 ALA A 29 43.703 -29.302 -3.506 1.00 1.00 H new ATOM 408 N LEU A 30 40.394 -27.688 -3.787 1.00 1.00 N ATOM 409 CA LEU A 30 39.056 -28.142 -3.420 1.00 1.00 C ATOM 410 C LEU A 30 38.013 -27.066 -3.719 1.00 1.00 C ATOM 411 O LEU A 30 36.862 -27.378 -4.025 1.00 1.00 O ATOM 412 CB LEU A 30 39.015 -28.494 -1.931 1.00 1.00 C ATOM 413 CG LEU A 30 39.436 -27.277 -1.105 1.00 1.00 C ATOM 414 CD1 LEU A 30 38.226 -26.735 -0.342 1.00 1.00 C ATOM 415 CD2 LEU A 30 40.522 -27.690 -0.109 1.00 1.00 C ATOM 0 H LEU A 30 40.602 -26.723 -3.529 1.00 1.00 H new ATOM 0 HA LEU A 30 38.823 -29.027 -4.012 1.00 1.00 H new ATOM 0 HB2 LEU A 30 38.010 -28.808 -1.649 1.00 1.00 H new ATOM 0 HB3 LEU A 30 39.680 -29.333 -1.727 1.00 1.00 H new ATOM 0 HG LEU A 30 39.824 -26.504 -1.768 1.00 1.00 H new ATOM 0 HD11 LEU A 30 38.526 -25.868 0.247 1.00 1.00 H new ATOM 0 HD12 LEU A 30 37.451 -26.443 -1.050 1.00 1.00 H new ATOM 0 HD13 LEU A 30 37.838 -27.508 0.322 1.00 1.00 H new ATOM 0 HD21 LEU A 30 40.823 -26.824 0.481 1.00 1.00 H new ATOM 0 HD22 LEU A 30 40.133 -28.463 0.554 1.00 1.00 H new ATOM 0 HD23 LEU A 30 41.384 -28.078 -0.651 1.00 1.00 H new ATOM 446 N PRO A 32 38.118 -24.856 -6.255 1.00 1.00 N ATOM 447 CA PRO A 32 37.883 -24.773 -7.729 1.00 1.00 C ATOM 448 C PRO A 32 36.793 -25.736 -8.189 1.00 1.00 C ATOM 449 O PRO A 32 35.947 -25.384 -9.012 1.00 1.00 O ATOM 450 CB PRO A 32 39.235 -25.145 -8.352 1.00 1.00 C ATOM 451 CG PRO A 32 40.241 -25.000 -7.259 1.00 1.00 C ATOM 452 CD PRO A 32 39.499 -25.261 -5.952 1.00 1.00 C ATOM 0 HA PRO A 32 37.538 -23.783 -8.026 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.221 -26.165 -8.737 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.472 -24.491 -9.191 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.060 -25.708 -7.389 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.679 -24.002 -7.264 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.555 -26.310 -5.661 1.00 1.00 H new ATOM 0 HD3 PRO A 32 39.917 -24.680 -5.130 1.00 1.00 H new ATOM 460 N ALA A 33 36.818 -26.952 -7.653 1.00 1.00 N ATOM 461 CA ALA A 33 35.826 -27.956 -8.019 1.00 1.00 C ATOM 462 C ALA A 33 34.417 -27.444 -7.742 1.00 1.00 C ATOM 463 O ALA A 33 33.613 -27.284 -8.660 1.00 1.00 O ATOM 464 CB ALA A 33 36.068 -29.243 -7.227 1.00 1.00 C ATOM 0 H ALA A 33 37.508 -27.264 -6.970 1.00 1.00 H new ATOM 0 HA ALA A 33 35.922 -28.162 -9.085 1.00 1.00 H new ATOM 0 HB1 ALA A 33 35.323 -29.988 -7.506 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.064 -29.625 -7.450 1.00 1.00 H new ATOM 0 HB3 ALA A 33 35.990 -29.034 -6.160 1.00 1.00 H new ATOM 470 N ILE A 34 34.125 -27.186 -6.471 1.00 1.00 N ATOM 471 CA ILE A 34 32.809 -26.689 -6.088 1.00 1.00 C ATOM 472 C ILE A 34 32.429 -25.489 -6.947 1.00 1.00 C ATOM 473 O ILE A 34 31.367 -25.469 -7.567 1.00 1.00 O ATOM 474 CB ILE A 34 32.812 -26.289 -4.610 1.00 1.00 C ATOM 475 CG1 ILE A 34 32.573 -27.532 -3.748 1.00 1.00 C ATOM 476 CG2 ILE A 34 31.700 -25.271 -4.349 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.611 -28.601 -4.093 1.00 1.00 C ATOM 0 H ILE A 34 34.776 -27.311 -5.695 1.00 1.00 H new ATOM 0 HA ILE A 34 32.076 -27.481 -6.243 1.00 1.00 H new ATOM 0 HB ILE A 34 33.775 -25.845 -4.358 1.00 1.00 H new ATOM 0 HG12 ILE A 34 32.640 -27.273 -2.691 1.00 1.00 H new ATOM 0 HG13 ILE A 34 31.568 -27.918 -3.919 1.00 1.00 H new ATOM 0 HG21 ILE A 34 31.705 -24.989 -3.296 1.00 1.00 H new ATOM 0 HG22 ILE A 34 31.866 -24.386 -4.963 1.00 1.00 H new ATOM 0 HG23 ILE A 34 30.736 -25.712 -4.602 1.00 1.00 H new ATOM 0 HD11 ILE A 34 33.440 -29.485 -3.479 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.522 -28.868 -5.146 1.00 1.00 H new ATOM 0 HD13 ILE A 34 34.611 -28.213 -3.900 1.00 1.00 H new ATOM 489 N TYR A 35 33.305 -24.491 -6.981 1.00 1.00 N ATOM 490 CA TYR A 35 33.053 -23.294 -7.771 1.00 1.00 C ATOM 491 C TYR A 35 32.522 -23.669 -9.150 1.00 1.00 C ATOM 492 O TYR A 35 31.487 -23.166 -9.586 1.00 1.00 O ATOM 493 CB TYR A 35 34.345 -22.488 -7.921 1.00 1.00 C ATOM 494 CG TYR A 35 34.273 -21.255 -7.051 1.00 1.00 C ATOM 495 CD1 TYR A 35 34.369 -21.375 -5.660 1.00 1.00 C ATOM 496 CD2 TYR A 35 34.111 -19.993 -7.636 1.00 1.00 C ATOM 497 CE1 TYR A 35 34.302 -20.232 -4.853 1.00 1.00 C ATOM 498 CE2 TYR A 35 34.044 -18.850 -6.829 1.00 1.00 C ATOM 499 CZ TYR A 35 34.140 -18.970 -5.437 1.00 1.00 C ATOM 500 OH TYR A 35 34.075 -17.845 -4.642 1.00 1.00 O ATOM 0 H TYR A 35 34.190 -24.487 -6.474 1.00 1.00 H new ATOM 0 HA TYR A 35 32.306 -22.689 -7.257 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.202 -23.098 -7.636 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.490 -22.203 -8.963 1.00 1.00 H new ATOM 0 HD1 TYR A 35 34.495 -22.348 -5.209 1.00 1.00 H new ATOM 0 HD2 TYR A 35 34.038 -19.901 -8.710 1.00 1.00 H new ATOM 0 HE1 TYR A 35 34.375 -20.324 -3.779 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.918 -17.877 -7.280 1.00 1.00 H new ATOM 0 HH TYR A 35 33.962 -17.052 -5.206 1.00 1.00 H new ATOM 510 N MET A 36 33.240 -24.555 -9.833 1.00 1.00 N ATOM 511 CA MET A 36 32.834 -24.993 -11.162 1.00 1.00 C ATOM 512 C MET A 36 31.478 -25.688 -11.107 1.00 1.00 C ATOM 513 O MET A 36 30.511 -25.236 -11.721 1.00 1.00 O ATOM 514 CB MET A 36 33.878 -25.952 -11.735 1.00 1.00 C ATOM 515 CG MET A 36 34.943 -25.156 -12.492 1.00 1.00 C ATOM 516 SD MET A 36 35.459 -23.738 -11.492 1.00 1.00 S ATOM 517 CE MET A 36 35.075 -22.453 -12.707 1.00 1.00 C ATOM 0 H MET A 36 34.101 -24.981 -9.490 1.00 1.00 H new ATOM 0 HA MET A 36 32.753 -24.116 -11.805 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.340 -26.525 -10.931 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.401 -26.668 -12.404 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.801 -25.792 -12.711 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.547 -24.815 -13.448 1.00 1.00 H new ATOM 0 HE1 MET A 36 35.320 -21.475 -12.292 1.00 1.00 H new ATOM 0 HE2 MET A 36 35.660 -22.621 -13.611 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.013 -22.488 -12.950 1.00 1.00 H new ATOM 527 N LEU A 37 31.416 -26.791 -10.370 1.00 1.00 N ATOM 528 CA LEU A 37 30.176 -27.548 -10.242 1.00 1.00 C ATOM 529 C LEU A 37 29.046 -26.655 -9.738 1.00 1.00 C ATOM 530 O LEU A 37 27.894 -27.084 -9.664 1.00 1.00 O ATOM 531 CB LEU A 37 30.374 -28.715 -9.274 1.00 1.00 C ATOM 532 CG LEU A 37 29.347 -29.807 -9.574 1.00 1.00 C ATOM 533 CD1 LEU A 37 29.947 -30.820 -10.550 1.00 1.00 C ATOM 534 CD2 LEU A 37 28.965 -30.518 -8.274 1.00 1.00 C ATOM 0 H LEU A 37 32.205 -27.180 -9.854 1.00 1.00 H new ATOM 0 HA LEU A 37 29.907 -27.931 -11.226 1.00 1.00 H new ATOM 0 HB2 LEU A 37 31.384 -29.114 -9.371 1.00 1.00 H new ATOM 0 HB3 LEU A 37 30.265 -28.371 -8.246 1.00 1.00 H new ATOM 0 HG LEU A 37 28.459 -29.357 -10.018 1.00 1.00 H new ATOM 0 HD11 LEU A 37 29.214 -31.598 -10.763 1.00 1.00 H new ATOM 0 HD12 LEU A 37 30.220 -30.315 -11.477 1.00 1.00 H new ATOM 0 HD13 LEU A 37 30.835 -31.270 -10.107 1.00 1.00 H new ATOM 0 HD21 LEU A 37 28.233 -31.297 -8.487 1.00 1.00 H new ATOM 0 HD22 LEU A 37 29.854 -30.967 -7.830 1.00 1.00 H new ATOM 0 HD23 LEU A 37 28.536 -29.797 -7.578 1.00 1.00 H new ATOM 546 N VAL A 38 29.384 -25.415 -9.392 1.00 1.00 N ATOM 547 CA VAL A 38 28.391 -24.467 -8.894 1.00 1.00 C ATOM 548 C VAL A 38 28.340 -23.226 -9.781 1.00 1.00 C ATOM 549 O VAL A 38 27.486 -22.358 -9.599 1.00 1.00 O ATOM 550 CB VAL A 38 28.731 -24.058 -7.461 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.830 -22.898 -7.030 1.00 1.00 C ATOM 552 CG2 VAL A 38 28.508 -25.248 -6.524 1.00 1.00 C ATOM 0 H VAL A 38 30.333 -25.045 -9.447 1.00 1.00 H new ATOM 0 HA VAL A 38 27.415 -24.952 -8.911 1.00 1.00 H new ATOM 0 HB VAL A 38 29.774 -23.745 -7.413 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.074 -22.608 -6.008 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.987 -22.049 -7.695 1.00 1.00 H new ATOM 0 HG13 VAL A 38 26.787 -23.210 -7.079 1.00 1.00 H new ATOM 0 HG21 VAL A 38 28.750 -24.957 -5.502 1.00 1.00 H new ATOM 0 HG22 VAL A 38 27.465 -25.560 -6.575 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.150 -26.075 -6.827 1.00 1.00 H new ATOM 562 N PHE A 39 29.260 -23.147 -10.738 1.00 1.00 N ATOM 563 CA PHE A 39 29.311 -22.007 -11.648 1.00 1.00 C ATOM 564 C PHE A 39 28.805 -22.397 -13.034 1.00 1.00 C ATOM 565 O PHE A 39 28.476 -21.533 -13.846 1.00 1.00 O ATOM 566 CB PHE A 39 30.744 -21.486 -11.756 1.00 1.00 C ATOM 567 CG PHE A 39 30.783 -20.310 -12.703 1.00 1.00 C ATOM 568 CD1 PHE A 39 30.206 -19.091 -12.328 1.00 1.00 C ATOM 569 CD2 PHE A 39 31.395 -20.439 -13.956 1.00 1.00 C ATOM 570 CE1 PHE A 39 30.241 -18.000 -13.204 1.00 1.00 C ATOM 571 CE2 PHE A 39 31.431 -19.348 -14.832 1.00 1.00 C ATOM 572 CZ PHE A 39 30.854 -18.128 -14.457 1.00 1.00 C ATOM 0 H PHE A 39 29.976 -23.854 -10.903 1.00 1.00 H new ATOM 0 HA PHE A 39 28.668 -21.223 -11.248 1.00 1.00 H new ATOM 0 HB2 PHE A 39 31.109 -21.187 -10.773 1.00 1.00 H new ATOM 0 HB3 PHE A 39 31.404 -22.277 -12.114 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.733 -18.992 -11.362 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.839 -21.380 -14.246 1.00 1.00 H new ATOM 0 HE1 PHE A 39 29.796 -17.060 -12.914 1.00 1.00 H new ATOM 0 HE2 PHE A 39 31.904 -19.447 -15.798 1.00 1.00 H new ATOM 0 HZ PHE A 39 30.882 -17.287 -15.133 1.00 1.00 H new ATOM 582 N LEU A 40 28.751 -23.702 -13.297 1.00 1.00 N ATOM 583 CA LEU A 40 28.289 -24.197 -14.589 1.00 1.00 C ATOM 584 C LEU A 40 27.027 -25.039 -14.429 1.00 1.00 C ATOM 585 O LEU A 40 26.320 -25.300 -15.402 1.00 1.00 O ATOM 586 CB LEU A 40 29.385 -25.037 -15.247 1.00 1.00 C ATOM 587 CG LEU A 40 29.599 -26.322 -14.442 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.950 -27.500 -15.172 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.100 -26.584 -14.293 1.00 1.00 C ATOM 0 H LEU A 40 29.020 -24.430 -12.636 1.00 1.00 H new ATOM 0 HA LEU A 40 28.057 -23.339 -15.220 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.105 -25.280 -16.272 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.313 -24.468 -15.297 1.00 1.00 H new ATOM 0 HG LEU A 40 29.146 -26.211 -13.457 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.104 -28.413 -14.597 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.881 -27.316 -15.282 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.402 -27.611 -16.158 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.255 -27.498 -13.720 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.550 -26.693 -15.280 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.566 -25.747 -13.773 1.00 1.00 H new ATOM 601 N LEU A 41 26.755 -25.457 -13.197 1.00 1.00 N ATOM 602 CA LEU A 41 25.576 -26.266 -12.912 1.00 1.00 C ATOM 603 C LEU A 41 24.604 -25.477 -12.042 1.00 1.00 C ATOM 604 O LEU A 41 23.396 -25.487 -12.275 1.00 1.00 O ATOM 605 CB LEU A 41 26.010 -27.578 -12.224 1.00 1.00 C ATOM 606 CG LEU A 41 25.044 -27.989 -11.095 1.00 1.00 C ATOM 607 CD1 LEU A 41 23.615 -28.134 -11.633 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.493 -29.339 -10.529 1.00 1.00 C ATOM 0 H LEU A 41 27.333 -25.250 -12.383 1.00 1.00 H new ATOM 0 HA LEU A 41 25.064 -26.518 -13.841 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.061 -28.376 -12.965 1.00 1.00 H new ATOM 0 HB3 LEU A 41 27.014 -27.458 -11.816 1.00 1.00 H new ATOM 0 HG LEU A 41 25.057 -27.220 -10.322 1.00 1.00 H new ATOM 0 HD11 LEU A 41 22.948 -28.425 -10.821 1.00 1.00 H new ATOM 0 HD12 LEU A 41 23.285 -27.183 -12.051 1.00 1.00 H new ATOM 0 HD13 LEU A 41 23.595 -28.898 -12.410 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.817 -29.641 -9.729 1.00 1.00 H new ATOM 0 HD22 LEU A 41 25.477 -30.089 -11.320 1.00 1.00 H new ATOM 0 HD23 LEU A 41 26.505 -29.250 -10.135 1.00 1.00 H new ATOM 620 N GLY A 42 25.143 -24.787 -11.043 1.00 1.00 N ATOM 621 CA GLY A 42 24.317 -23.990 -10.145 1.00 1.00 C ATOM 622 C GLY A 42 24.126 -22.575 -10.683 1.00 1.00 C ATOM 623 O GLY A 42 23.450 -21.756 -10.060 1.00 1.00 O ATOM 0 H GLY A 42 26.141 -24.763 -10.836 1.00 1.00 H new ATOM 0 HA2 GLY A 42 23.346 -24.468 -10.019 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.782 -23.948 -9.160 1.00 1.00 H new ATOM 627 N THR A 43 24.725 -22.291 -11.839 1.00 1.00 N ATOM 628 CA THR A 43 24.606 -20.965 -12.440 1.00 1.00 C ATOM 629 C THR A 43 24.325 -21.072 -13.936 1.00 1.00 C ATOM 630 O THR A 43 24.596 -20.141 -14.693 1.00 1.00 O ATOM 631 CB THR A 43 25.895 -20.172 -12.214 1.00 1.00 C ATOM 632 OG1 THR A 43 26.452 -20.528 -10.957 1.00 1.00 O ATOM 633 CG2 THR A 43 25.583 -18.675 -12.230 1.00 1.00 C ATOM 0 H THR A 43 25.290 -22.952 -12.372 1.00 1.00 H new ATOM 0 HA THR A 43 23.773 -20.447 -11.965 1.00 1.00 H new ATOM 0 HB THR A 43 26.608 -20.401 -13.006 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.711 -21.473 -10.970 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.501 -18.110 -12.069 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.154 -18.403 -13.194 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.871 -18.443 -11.438 1.00 1.00 H new ATOM 641 N THR A 44 23.778 -22.210 -14.350 1.00 1.00 N ATOM 642 CA THR A 44 23.457 -22.430 -15.758 1.00 1.00 C ATOM 643 C THR A 44 22.028 -22.942 -15.902 1.00 1.00 C ATOM 644 O THR A 44 21.254 -22.431 -16.713 1.00 1.00 O ATOM 645 CB THR A 44 24.427 -23.447 -16.363 1.00 1.00 C ATOM 646 OG1 THR A 44 25.759 -23.086 -16.025 1.00 1.00 O ATOM 647 CG2 THR A 44 24.270 -23.462 -17.884 1.00 1.00 C ATOM 0 H THR A 44 23.548 -22.991 -13.736 1.00 1.00 H new ATOM 0 HA THR A 44 23.550 -21.482 -16.287 1.00 1.00 H new ATOM 0 HB THR A 44 24.208 -24.439 -15.969 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.365 -23.822 -16.252 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.961 -24.187 -18.314 1.00 1.00 H new ATOM 0 HG22 THR A 44 23.248 -23.739 -18.142 1.00 1.00 H new ATOM 0 HG23 THR A 44 24.489 -22.471 -18.282 1.00 1.00 H new ATOM 655 N GLY A 45 21.685 -23.952 -15.111 1.00 1.00 N ATOM 656 CA GLY A 45 20.345 -24.527 -15.154 1.00 1.00 C ATOM 657 C GLY A 45 19.528 -24.086 -13.945 1.00 1.00 C ATOM 658 O GLY A 45 18.344 -24.404 -13.834 1.00 1.00 O ATOM 0 H GLY A 45 22.312 -24.388 -14.435 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.842 -24.219 -16.071 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.412 -25.615 -15.176 1.00 1.00 H new ATOM 662 N ASN A 46 20.169 -23.351 -13.042 1.00 1.00 N ATOM 663 CA ASN A 46 19.493 -22.869 -11.843 1.00 1.00 C ATOM 664 C ASN A 46 19.092 -21.407 -12.006 1.00 1.00 C ATOM 665 O ASN A 46 17.915 -21.060 -11.897 1.00 1.00 O ATOM 666 CB ASN A 46 20.414 -23.015 -10.630 1.00 1.00 C ATOM 667 CG ASN A 46 20.664 -24.490 -10.338 1.00 1.00 C ATOM 668 OD1 ASN A 46 21.164 -25.256 -11.270 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 20.397 -24.959 -9.231 1.00 1.00 N flip ATOM 0 H ASN A 46 21.149 -23.078 -13.117 1.00 1.00 H new ATOM 0 HA ASN A 46 18.594 -23.466 -11.690 1.00 1.00 H new ATOM 0 HB2 ASN A 46 21.360 -22.508 -10.819 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.963 -22.535 -9.761 1.00 1.00 H new ATOM 0 HD21 ASN A 46 20.007 -24.360 -8.504 1.00 1.00 H new ATOM 0 HD22 ASN A 46 20.566 -25.947 -9.041 1.00 1.00 H new ATOM 676 N GLY A 47 20.076 -20.554 -12.268 1.00 1.00 N ATOM 677 CA GLY A 47 19.813 -19.131 -12.445 1.00 1.00 C ATOM 678 C GLY A 47 18.722 -18.908 -13.484 1.00 1.00 C ATOM 679 O GLY A 47 17.823 -18.090 -13.289 1.00 1.00 O ATOM 0 H GLY A 47 21.056 -20.820 -12.362 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.511 -18.691 -11.494 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.726 -18.624 -12.755 1.00 1.00 H new ATOM 683 N LEU A 48 18.805 -19.642 -14.588 1.00 1.00 N ATOM 684 CA LEU A 48 17.817 -19.517 -15.653 1.00 1.00 C ATOM 685 C LEU A 48 16.427 -19.860 -15.127 1.00 1.00 C ATOM 686 O LEU A 48 15.475 -19.104 -15.319 1.00 1.00 O ATOM 687 CB LEU A 48 18.179 -20.452 -16.812 1.00 1.00 C ATOM 688 CG LEU A 48 17.224 -20.227 -17.993 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.387 -18.806 -18.541 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.547 -21.234 -19.100 1.00 1.00 C ATOM 0 H LEU A 48 19.541 -20.325 -14.768 1.00 1.00 H new ATOM 0 HA LEU A 48 17.814 -18.487 -16.010 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.207 -20.272 -17.127 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.124 -21.490 -16.483 1.00 1.00 H new ATOM 0 HG LEU A 48 16.197 -20.362 -17.652 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.705 -18.658 -19.378 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.159 -18.085 -17.756 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.413 -18.662 -18.880 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.872 -21.079 -19.941 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.576 -21.094 -19.430 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.423 -22.247 -18.718 1.00 1.00 H new ATOM 702 N VAL A 49 16.319 -21.005 -14.461 1.00 1.00 N ATOM 703 CA VAL A 49 15.040 -21.439 -13.909 1.00 1.00 C ATOM 704 C VAL A 49 14.523 -20.422 -12.897 1.00 1.00 C ATOM 705 O VAL A 49 13.518 -19.752 -13.134 1.00 1.00 O ATOM 706 CB VAL A 49 15.198 -22.801 -13.232 1.00 1.00 C ATOM 707 CG1 VAL A 49 14.056 -23.012 -12.237 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.159 -23.904 -14.293 1.00 1.00 C ATOM 0 H VAL A 49 17.095 -21.645 -14.291 1.00 1.00 H new ATOM 0 HA VAL A 49 14.322 -21.522 -14.725 1.00 1.00 H new ATOM 0 HB VAL A 49 16.151 -22.836 -12.704 1.00 1.00 H new ATOM 0 HG11 VAL A 49 14.169 -23.983 -11.754 1.00 1.00 H new ATOM 0 HG12 VAL A 49 14.081 -22.226 -11.482 1.00 1.00 H new ATOM 0 HG13 VAL A 49 13.103 -22.977 -12.765 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.272 -24.876 -13.812 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.206 -23.868 -14.820 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.972 -23.754 -15.003 1.00 1.00 H new ATOM 718 N LEU A 50 15.217 -20.312 -11.769 1.00 1.00 N ATOM 719 CA LEU A 50 14.820 -19.373 -10.728 1.00 1.00 C ATOM 720 C LEU A 50 14.489 -18.012 -11.334 1.00 1.00 C ATOM 721 O LEU A 50 13.678 -17.262 -10.793 1.00 1.00 O ATOM 722 CB LEU A 50 15.948 -19.218 -9.704 1.00 1.00 C ATOM 723 CG LEU A 50 16.320 -20.589 -9.133 1.00 1.00 C ATOM 724 CD1 LEU A 50 17.483 -20.434 -8.152 1.00 1.00 C ATOM 725 CD2 LEU A 50 15.115 -21.190 -8.400 1.00 1.00 C ATOM 0 H LEU A 50 16.051 -20.858 -11.554 1.00 1.00 H new ATOM 0 HA LEU A 50 13.932 -19.764 -10.232 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.819 -18.761 -10.174 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.634 -18.552 -8.900 1.00 1.00 H new ATOM 0 HG LEU A 50 16.613 -21.250 -9.949 1.00 1.00 H new ATOM 0 HD11 LEU A 50 17.748 -21.410 -7.745 1.00 1.00 H new ATOM 0 HD12 LEU A 50 18.343 -20.011 -8.671 1.00 1.00 H new ATOM 0 HD13 LEU A 50 17.188 -19.770 -7.339 1.00 1.00 H new ATOM 0 HD21 LEU A 50 15.385 -22.166 -7.995 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.818 -20.529 -7.586 1.00 1.00 H new ATOM 0 HD23 LEU A 50 14.285 -21.303 -9.097 1.00 1.00 H new ATOM 737 N TRP A 51 15.125 -17.702 -12.459 1.00 1.00 N ATOM 738 CA TRP A 51 14.890 -16.429 -13.132 1.00 1.00 C ATOM 739 C TRP A 51 13.592 -16.478 -13.930 1.00 1.00 C ATOM 740 O TRP A 51 12.757 -15.580 -13.832 1.00 1.00 O ATOM 741 CB TRP A 51 16.056 -16.109 -14.068 1.00 1.00 C ATOM 742 CG TRP A 51 15.720 -14.905 -14.887 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.978 -13.627 -14.530 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.070 -14.843 -16.190 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.528 -12.783 -15.529 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.961 -13.485 -16.574 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.570 -15.823 -17.066 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.377 -13.113 -17.785 1.00 1.00 C ATOM 749 CZ3 TRP A 51 13.982 -15.451 -18.287 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.885 -14.099 -18.645 1.00 1.00 C ATOM 0 H TRP A 51 15.802 -18.309 -12.921 1.00 1.00 H new ATOM 0 HA TRP A 51 14.809 -15.649 -12.375 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.962 -15.927 -13.489 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.258 -16.960 -14.719 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.458 -13.316 -13.614 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.606 -11.766 -15.498 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.638 -16.867 -16.799 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.305 -12.070 -18.056 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.603 -16.211 -18.954 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.431 -13.820 -19.584 1.00 1.00 H new ATOM 761 N THR A 52 13.429 -17.535 -14.720 1.00 1.00 N ATOM 762 CA THR A 52 12.227 -17.692 -15.531 1.00 1.00 C ATOM 763 C THR A 52 10.994 -17.811 -14.641 1.00 1.00 C ATOM 764 O THR A 52 9.962 -17.197 -14.909 1.00 1.00 O ATOM 765 CB THR A 52 12.349 -18.938 -16.409 1.00 1.00 C ATOM 766 OG1 THR A 52 13.287 -18.694 -17.448 1.00 1.00 O ATOM 767 CG2 THR A 52 10.986 -19.270 -17.019 1.00 1.00 C ATOM 0 H THR A 52 14.108 -18.290 -14.816 1.00 1.00 H new ATOM 0 HA THR A 52 12.120 -16.812 -16.165 1.00 1.00 H new ATOM 0 HB THR A 52 12.688 -19.778 -15.802 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.326 -17.733 -17.634 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.074 -20.158 -17.645 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.267 -19.457 -16.222 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.645 -18.431 -17.626 1.00 1.00 H new ATOM 775 N VAL A 53 11.111 -18.604 -13.581 1.00 1.00 N ATOM 776 CA VAL A 53 10.001 -18.797 -12.659 1.00 1.00 C ATOM 777 C VAL A 53 9.655 -17.488 -11.957 1.00 1.00 C ATOM 778 O VAL A 53 8.494 -17.080 -11.920 1.00 1.00 O ATOM 779 CB VAL A 53 10.362 -19.858 -11.618 1.00 1.00 C ATOM 780 CG1 VAL A 53 9.257 -19.938 -10.565 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.510 -21.215 -12.307 1.00 1.00 C ATOM 0 H VAL A 53 11.958 -19.120 -13.341 1.00 1.00 H new ATOM 0 HA VAL A 53 9.134 -19.131 -13.229 1.00 1.00 H new ATOM 0 HB VAL A 53 11.302 -19.590 -11.136 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.515 -20.694 -9.824 1.00 1.00 H new ATOM 0 HG12 VAL A 53 9.151 -18.970 -10.075 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.316 -20.207 -11.045 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.767 -21.973 -11.567 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.570 -21.483 -12.789 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.299 -21.158 -13.057 1.00 1.00 H new ATOM 791 N PHE A 54 10.671 -16.834 -11.404 1.00 1.00 N ATOM 792 CA PHE A 54 10.462 -15.570 -10.706 1.00 1.00 C ATOM 793 C PHE A 54 9.632 -14.619 -11.561 1.00 1.00 C ATOM 794 O PHE A 54 9.150 -13.594 -11.076 1.00 1.00 O ATOM 795 CB PHE A 54 11.811 -14.925 -10.381 1.00 1.00 C ATOM 796 CG PHE A 54 12.269 -15.375 -9.015 1.00 1.00 C ATOM 797 CD1 PHE A 54 12.194 -16.727 -8.662 1.00 1.00 C ATOM 798 CD2 PHE A 54 12.769 -14.439 -8.101 1.00 1.00 C ATOM 799 CE1 PHE A 54 12.618 -17.145 -7.394 1.00 1.00 C ATOM 800 CE2 PHE A 54 13.194 -14.857 -6.833 1.00 1.00 C ATOM 801 CZ PHE A 54 13.118 -16.209 -6.480 1.00 1.00 C ATOM 0 H PHE A 54 11.639 -17.154 -11.425 1.00 1.00 H new ATOM 0 HA PHE A 54 9.924 -15.770 -9.780 1.00 1.00 H new ATOM 0 HB2 PHE A 54 12.549 -15.203 -11.133 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.722 -13.839 -10.407 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.809 -17.449 -9.367 1.00 1.00 H new ATOM 0 HD2 PHE A 54 12.827 -13.396 -8.373 1.00 1.00 H new ATOM 0 HE1 PHE A 54 12.559 -18.188 -7.121 1.00 1.00 H new ATOM 0 HE2 PHE A 54 13.580 -14.136 -6.128 1.00 1.00 H new ATOM 0 HZ PHE A 54 13.445 -16.531 -5.502 1.00 1.00 H new ATOM 811 N ARG A 55 9.471 -14.965 -12.834 1.00 1.00 N ATOM 812 CA ARG A 55 8.697 -14.135 -13.751 1.00 1.00 C ATOM 813 C ARG A 55 7.326 -14.752 -14.008 1.00 1.00 C ATOM 814 O ARG A 55 6.390 -14.060 -14.407 1.00 1.00 O ATOM 815 CB ARG A 55 9.447 -13.983 -15.076 1.00 1.00 C ATOM 816 CG ARG A 55 10.365 -12.761 -15.008 1.00 1.00 C ATOM 817 CD ARG A 55 11.529 -12.939 -15.984 1.00 1.00 C ATOM 818 NE ARG A 55 11.118 -13.767 -17.113 1.00 1.00 N ATOM 819 CZ ARG A 55 10.465 -13.244 -18.146 1.00 1.00 C ATOM 820 NH1 ARG A 55 10.182 -11.970 -18.162 1.00 1.00 N ATOM 821 NH2 ARG A 55 10.108 -14.005 -19.144 1.00 1.00 N ATOM 0 H ARG A 55 9.863 -15.809 -13.252 1.00 1.00 H new ATOM 0 HA ARG A 55 8.560 -13.154 -13.295 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.033 -14.880 -15.279 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.738 -13.873 -15.896 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.805 -11.859 -15.255 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.744 -12.634 -13.994 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.866 -11.966 -16.341 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.374 -13.401 -15.473 1.00 1.00 H new ATOM 0 HE ARG A 55 11.335 -14.764 -17.110 1.00 1.00 H new ATOM 0 HH11 ARG A 55 10.462 -11.376 -17.382 1.00 1.00 H new ATOM 0 HH12 ARG A 55 9.681 -11.569 -18.955 1.00 1.00 H new ATOM 0 HH21 ARG A 55 10.330 -15.000 -19.131 1.00 1.00 H new ATOM 0 HH22 ARG A 55 9.607 -13.604 -19.937 1.00 1.00 H new ATOM 835 N LYS A 56 7.214 -16.057 -13.778 1.00 1.00 N ATOM 836 CA LYS A 56 5.949 -16.751 -13.990 1.00 1.00 C ATOM 837 C LYS A 56 5.160 -16.831 -12.686 1.00 1.00 C ATOM 838 O LYS A 56 3.929 -16.863 -12.696 1.00 1.00 O ATOM 839 CB LYS A 56 6.210 -18.159 -14.549 1.00 1.00 C ATOM 840 CG LYS A 56 6.206 -19.201 -13.417 1.00 1.00 C ATOM 841 CD LYS A 56 6.784 -20.534 -13.918 1.00 1.00 C ATOM 842 CE LYS A 56 5.726 -21.291 -14.725 1.00 1.00 C ATOM 843 NZ LYS A 56 4.522 -21.524 -13.878 1.00 1.00 N ATOM 0 H LYS A 56 7.976 -16.650 -13.448 1.00 1.00 H new ATOM 0 HA LYS A 56 5.357 -16.191 -14.714 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.447 -18.411 -15.285 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.170 -18.179 -15.065 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.794 -18.836 -12.575 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.189 -19.351 -13.055 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.662 -20.350 -14.536 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.111 -21.139 -13.072 1.00 1.00 H new ATOM 0 HE2 LYS A 56 5.454 -20.720 -15.612 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.130 -22.243 -15.070 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 3.996 -22.345 -14.240 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 4.817 -21.707 -12.898 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 3.911 -20.683 -13.904 1.00 1.00 H new ATOM 857 N LYS A 57 5.876 -16.864 -11.568 1.00 1.00 N ATOM 858 CA LYS A 57 5.233 -16.940 -10.262 1.00 1.00 C ATOM 859 C LYS A 57 5.201 -15.566 -9.600 1.00 1.00 C ATOM 860 O LYS A 57 4.495 -15.357 -8.615 1.00 1.00 O ATOM 861 CB LYS A 57 5.986 -17.924 -9.364 1.00 1.00 C ATOM 862 CG LYS A 57 5.025 -18.507 -8.326 1.00 1.00 C ATOM 863 CD LYS A 57 5.804 -18.879 -7.063 1.00 1.00 C ATOM 864 CE LYS A 57 4.876 -19.605 -6.087 1.00 1.00 C ATOM 865 NZ LYS A 57 5.674 -20.142 -4.949 1.00 1.00 N ATOM 0 H LYS A 57 6.895 -16.840 -11.539 1.00 1.00 H new ATOM 0 HA LYS A 57 4.209 -17.288 -10.402 1.00 1.00 H new ATOM 0 HB2 LYS A 57 6.418 -18.724 -9.965 1.00 1.00 H new ATOM 0 HB3 LYS A 57 6.813 -17.418 -8.866 1.00 1.00 H new ATOM 0 HG2 LYS A 57 4.248 -17.781 -8.086 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.526 -19.387 -8.731 1.00 1.00 H new ATOM 0 HD2 LYS A 57 6.650 -19.516 -7.319 1.00 1.00 H new ATOM 0 HD3 LYS A 57 6.211 -17.982 -6.596 1.00 1.00 H new ATOM 0 HE2 LYS A 57 4.112 -18.921 -5.718 1.00 1.00 H new ATOM 0 HE3 LYS A 57 4.358 -20.417 -6.597 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 5.044 -20.636 -4.285 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 6.387 -20.808 -5.309 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 6.149 -19.358 -4.457 1.00 1.00 H new ATOM 879 N GLY A 58 5.973 -14.634 -10.150 1.00 1.00 N ATOM 880 CA GLY A 58 6.026 -13.282 -9.605 1.00 1.00 C ATOM 881 C GLY A 58 4.877 -12.435 -10.139 1.00 1.00 C ATOM 882 O GLY A 58 4.369 -11.553 -9.445 1.00 1.00 O ATOM 0 H GLY A 58 6.566 -14.788 -10.966 1.00 1.00 H new ATOM 0 HA2 GLY A 58 5.978 -13.322 -8.517 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.977 -12.818 -9.865 1.00 1.00 H new ATOM 886 N HIS A 59 4.471 -12.707 -11.375 1.00 1.00 N ATOM 887 CA HIS A 59 3.379 -11.963 -11.992 1.00 1.00 C ATOM 888 C HIS A 59 2.121 -12.048 -11.133 1.00 1.00 C ATOM 889 O HIS A 59 1.163 -11.303 -11.343 1.00 1.00 O ATOM 890 CB HIS A 59 3.087 -12.523 -13.384 1.00 1.00 C ATOM 891 CG HIS A 59 3.091 -11.403 -14.387 1.00 1.00 C ATOM 892 ND1 HIS A 59 1.953 -10.670 -14.681 1.00 1.00 N ATOM 893 CD2 HIS A 59 4.088 -10.879 -15.173 1.00 1.00 C ATOM 894 CE1 HIS A 59 2.288 -9.754 -15.608 1.00 1.00 C ATOM 895 NE2 HIS A 59 3.579 -9.836 -15.943 1.00 1.00 N ATOM 0 H HIS A 59 4.878 -13.432 -11.966 1.00 1.00 H new ATOM 0 HA HIS A 59 3.678 -10.918 -12.077 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.836 -13.268 -13.652 1.00 1.00 H new ATOM 0 HB3 HIS A 59 2.120 -13.027 -13.389 1.00 1.00 H new ATOM 0 HD2 HIS A 59 5.111 -11.223 -15.191 1.00 1.00 H new ATOM 0 HE1 HIS A 59 1.597 -9.039 -16.030 1.00 1.00 H new ATOM 0 HE2 HIS A 59 4.083 -9.259 -16.617 1.00 1.00 H new