USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 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= 0.891 F(o=-0.072,f=0.89) USER MOD Single : A 16 GLN : amide:sc= 0.0106 X(o=0.011,f=0) USER MOD Single : A 17 SER OG : rot -42:sc= 0.0236 USER MOD Single : A 19 CYS SG : rot -31:sc= 0.0177 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 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 110:sc= 0.00767 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -177:sc= 0 (180deg=-0.00138) USER MOD Single : A 43 THR OG1 : rot 165:sc= 0.0563 USER MOD Single : A 44 THR OG1 : rot 109:sc= 0.863 USER MOD Single : A 46 ASN :FLIP amide:sc= -1.51! C(o=-3.9!,f=-1.5!) USER MOD Single : A 52 THR OG1 : rot -11:sc= 1.14 USER MOD Single : A 56 LYS NZ :NH3+ -168:sc=-0.00167 (180deg=-0.141) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= -1.46 K(o=-1.5,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 53.422 -6.304 3.515 1.00 1.00 N ATOM 165 CA GLY A 12 53.075 -6.524 4.914 1.00 1.00 C ATOM 166 C GLY A 12 51.624 -6.969 5.052 1.00 1.00 C ATOM 167 O GLY A 12 51.272 -7.692 5.983 1.00 1.00 O ATOM 0 HA2 GLY A 12 53.733 -7.280 5.341 1.00 1.00 H new ATOM 0 HA3 GLY A 12 53.233 -5.606 5.481 1.00 1.00 H new ATOM 171 N ALA A 13 50.786 -6.531 4.118 1.00 1.00 N ATOM 172 CA ALA A 13 49.374 -6.891 4.144 1.00 1.00 C ATOM 173 C ALA A 13 49.119 -8.121 3.280 1.00 1.00 C ATOM 174 O ALA A 13 48.168 -8.867 3.511 1.00 1.00 O ATOM 175 CB ALA A 13 48.528 -5.722 3.633 1.00 1.00 C ATOM 0 H ALA A 13 51.058 -5.931 3.339 1.00 1.00 H new ATOM 0 HA ALA A 13 49.095 -7.119 5.173 1.00 1.00 H new ATOM 0 HB1 ALA A 13 47.474 -5.999 3.655 1.00 1.00 H new ATOM 0 HB2 ALA A 13 48.688 -4.851 4.269 1.00 1.00 H new ATOM 0 HB3 ALA A 13 48.819 -5.482 2.610 1.00 1.00 H new ATOM 181 N ASP A 14 49.978 -8.324 2.284 1.00 1.00 N ATOM 182 CA ASP A 14 49.846 -9.467 1.387 1.00 1.00 C ATOM 183 C ASP A 14 50.957 -10.479 1.642 1.00 1.00 C ATOM 184 O ASP A 14 50.866 -11.634 1.226 1.00 1.00 O ATOM 185 CB ASP A 14 49.905 -8.998 -0.068 1.00 1.00 C ATOM 186 CG ASP A 14 51.304 -8.487 -0.394 1.00 1.00 C ATOM 187 OD1 ASP A 14 51.798 -7.656 0.349 1.00 1.00 O ATOM 188 OD2 ASP A 14 51.860 -8.934 -1.384 1.00 1.00 O ATOM 0 H ASP A 14 50.769 -7.714 2.079 1.00 1.00 H new ATOM 0 HA ASP A 14 48.885 -9.944 1.576 1.00 1.00 H new ATOM 0 HB2 ASP A 14 49.644 -9.820 -0.735 1.00 1.00 H new ATOM 0 HB3 ASP A 14 49.172 -8.208 -0.234 1.00 1.00 H new ATOM 193 N ASN A 15 52.007 -10.037 2.326 1.00 1.00 N ATOM 194 CA ASN A 15 53.131 -10.912 2.631 1.00 1.00 C ATOM 195 C ASN A 15 52.643 -12.212 3.262 1.00 1.00 C ATOM 196 O ASN A 15 53.359 -13.213 3.279 1.00 1.00 O ATOM 197 CB ASN A 15 54.096 -10.209 3.589 1.00 1.00 C ATOM 198 CG ASN A 15 55.264 -9.616 2.808 1.00 1.00 C ATOM 199 OD1 ASN A 15 56.067 -10.407 2.152 1.00 1.00 O flip ATOM 200 ND2 ASN A 15 55.449 -8.399 2.797 1.00 1.00 N flip ATOM 0 H ASN A 15 52.102 -9.084 2.677 1.00 1.00 H new ATOM 0 HA ASN A 15 53.648 -11.145 1.700 1.00 1.00 H new ATOM 0 HB2 ASN A 15 53.573 -9.422 4.132 1.00 1.00 H new ATOM 0 HB3 ASN A 15 54.466 -10.917 4.331 1.00 1.00 H new ATOM 0 HD21 ASN A 15 54.819 -7.783 3.311 1.00 1.00 H new ATOM 0 HD22 ASN A 15 56.232 -8.007 2.274 1.00 1.00 H new ATOM 207 N GLN A 16 51.419 -12.189 3.781 1.00 1.00 N ATOM 208 CA GLN A 16 50.844 -13.372 4.411 1.00 1.00 C ATOM 209 C GLN A 16 50.121 -14.231 3.378 1.00 1.00 C ATOM 210 O GLN A 16 49.971 -15.440 3.557 1.00 1.00 O ATOM 211 CB GLN A 16 49.863 -12.954 5.508 1.00 1.00 C ATOM 212 CG GLN A 16 48.495 -12.664 4.887 1.00 1.00 C ATOM 213 CD GLN A 16 47.675 -11.780 5.820 1.00 1.00 C ATOM 214 OE1 GLN A 16 46.741 -12.255 6.465 1.00 1.00 O ATOM 215 NE2 GLN A 16 47.972 -10.514 5.932 1.00 1.00 N ATOM 0 H GLN A 16 50.810 -11.371 3.778 1.00 1.00 H new ATOM 0 HA GLN A 16 51.652 -13.957 4.851 1.00 1.00 H new ATOM 0 HB2 GLN A 16 49.776 -13.745 6.253 1.00 1.00 H new ATOM 0 HB3 GLN A 16 50.234 -12.069 6.025 1.00 1.00 H new ATOM 0 HG2 GLN A 16 48.621 -12.171 3.923 1.00 1.00 H new ATOM 0 HG3 GLN A 16 47.966 -13.598 4.700 1.00 1.00 H new ATOM 0 HE21 GLN A 16 48.747 -10.123 5.396 1.00 1.00 H new ATOM 0 HE22 GLN A 16 47.429 -9.916 6.555 1.00 1.00 H new ATOM 224 N SER A 17 49.674 -13.599 2.298 1.00 1.00 N ATOM 225 CA SER A 17 48.967 -14.316 1.244 1.00 1.00 C ATOM 226 C SER A 17 49.950 -15.076 0.360 1.00 1.00 C ATOM 227 O SER A 17 49.769 -16.264 0.095 1.00 1.00 O ATOM 228 CB SER A 17 48.167 -13.332 0.389 1.00 1.00 C ATOM 229 OG SER A 17 49.047 -12.351 -0.145 1.00 1.00 O ATOM 0 H SER A 17 49.788 -12.599 2.130 1.00 1.00 H new ATOM 0 HA SER A 17 48.287 -15.030 1.710 1.00 1.00 H new ATOM 0 HB2 SER A 17 47.661 -13.862 -0.418 1.00 1.00 H new ATOM 0 HB3 SER A 17 47.394 -12.855 0.991 1.00 1.00 H new ATOM 0 HG SER A 17 49.686 -12.075 0.545 1.00 1.00 H new ATOM 235 N GLU A 18 50.991 -14.384 -0.093 1.00 1.00 N ATOM 236 CA GLU A 18 51.996 -15.008 -0.946 1.00 1.00 C ATOM 237 C GLU A 18 52.474 -16.322 -0.338 1.00 1.00 C ATOM 238 O GLU A 18 53.121 -17.128 -1.006 1.00 1.00 O ATOM 239 CB GLU A 18 53.185 -14.063 -1.127 1.00 1.00 C ATOM 240 CG GLU A 18 53.965 -13.966 0.185 1.00 1.00 C ATOM 241 CD GLU A 18 55.169 -14.900 0.147 1.00 1.00 C ATOM 242 OE1 GLU A 18 55.095 -15.902 -0.545 1.00 1.00 O ATOM 243 OE2 GLU A 18 56.148 -14.601 0.811 1.00 1.00 O ATOM 0 H GLU A 18 51.160 -13.400 0.114 1.00 1.00 H new ATOM 0 HA GLU A 18 51.545 -15.214 -1.917 1.00 1.00 H new ATOM 0 HB2 GLU A 18 53.835 -14.428 -1.922 1.00 1.00 H new ATOM 0 HB3 GLU A 18 52.836 -13.075 -1.428 1.00 1.00 H new ATOM 0 HG2 GLU A 18 54.296 -12.940 0.346 1.00 1.00 H new ATOM 0 HG3 GLU A 18 53.318 -14.227 1.022 1.00 1.00 H new ATOM 250 N CYS A 19 52.152 -16.531 0.934 1.00 1.00 N ATOM 251 CA CYS A 19 52.554 -17.752 1.625 1.00 1.00 C ATOM 252 C CYS A 19 51.812 -18.958 1.061 1.00 1.00 C ATOM 253 O CYS A 19 52.320 -20.078 1.084 1.00 1.00 O ATOM 254 CB CYS A 19 52.260 -17.624 3.121 1.00 1.00 C ATOM 255 SG CYS A 19 53.090 -18.961 4.015 1.00 1.00 S ATOM 0 H CYS A 19 51.617 -15.876 1.505 1.00 1.00 H new ATOM 0 HA CYS A 19 53.624 -17.897 1.474 1.00 1.00 H new ATOM 0 HB2 CYS A 19 52.604 -16.657 3.489 1.00 1.00 H new ATOM 0 HB3 CYS A 19 51.185 -17.667 3.296 1.00 1.00 H new ATOM 0 HG CYS A 19 53.159 -20.014 3.255 1.00 1.00 H new ATOM 261 N GLU A 20 50.607 -18.721 0.555 1.00 1.00 N ATOM 262 CA GLU A 20 49.802 -19.796 -0.013 1.00 1.00 C ATOM 263 C GLU A 20 50.013 -19.880 -1.521 1.00 1.00 C ATOM 264 O GLU A 20 49.303 -20.605 -2.218 1.00 1.00 O ATOM 265 CB GLU A 20 48.320 -19.556 0.287 1.00 1.00 C ATOM 266 CG GLU A 20 47.723 -18.630 -0.774 1.00 1.00 C ATOM 267 CD GLU A 20 46.446 -17.986 -0.246 1.00 1.00 C ATOM 268 OE1 GLU A 20 46.534 -17.247 0.721 1.00 1.00 O ATOM 269 OE2 GLU A 20 45.398 -18.242 -0.816 1.00 1.00 O ATOM 0 H GLU A 20 50.168 -17.801 0.526 1.00 1.00 H new ATOM 0 HA GLU A 20 50.113 -20.737 0.440 1.00 1.00 H new ATOM 0 HB2 GLU A 20 47.783 -20.505 0.299 1.00 1.00 H new ATOM 0 HB3 GLU A 20 48.206 -19.113 1.276 1.00 1.00 H new ATOM 0 HG2 GLU A 20 48.445 -17.859 -1.043 1.00 1.00 H new ATOM 0 HG3 GLU A 20 47.507 -19.194 -1.681 1.00 1.00 H new ATOM 276 N TYR A 21 50.993 -19.133 -2.014 1.00 1.00 N ATOM 277 CA TYR A 21 51.293 -19.125 -3.441 1.00 1.00 C ATOM 278 C TYR A 21 51.922 -20.449 -3.863 1.00 1.00 C ATOM 279 O TYR A 21 51.530 -21.041 -4.868 1.00 1.00 O ATOM 280 CB TYR A 21 52.250 -17.977 -3.763 1.00 1.00 C ATOM 281 CG TYR A 21 52.323 -17.786 -5.259 1.00 1.00 C ATOM 282 CD1 TYR A 21 53.096 -18.654 -6.039 1.00 1.00 C ATOM 283 CD2 TYR A 21 51.617 -16.739 -5.865 1.00 1.00 C ATOM 284 CE1 TYR A 21 53.163 -18.476 -7.427 1.00 1.00 C ATOM 285 CE2 TYR A 21 51.684 -16.561 -7.251 1.00 1.00 C ATOM 286 CZ TYR A 21 52.457 -17.429 -8.033 1.00 1.00 C ATOM 287 OH TYR A 21 52.523 -17.254 -9.400 1.00 1.00 O ATOM 0 H TYR A 21 51.591 -18.528 -1.451 1.00 1.00 H new ATOM 0 HA TYR A 21 50.362 -18.988 -3.991 1.00 1.00 H new ATOM 0 HB2 TYR A 21 51.908 -17.059 -3.285 1.00 1.00 H new ATOM 0 HB3 TYR A 21 53.241 -18.193 -3.365 1.00 1.00 H new ATOM 0 HD1 TYR A 21 53.641 -19.461 -5.571 1.00 1.00 H new ATOM 0 HD2 TYR A 21 51.021 -16.069 -5.263 1.00 1.00 H new ATOM 0 HE1 TYR A 21 53.759 -19.146 -8.029 1.00 1.00 H new ATOM 0 HE2 TYR A 21 51.139 -15.754 -7.718 1.00 1.00 H new ATOM 0 HH TYR A 21 51.975 -16.484 -9.658 1.00 1.00 H new ATOM 297 N THR A 22 52.901 -20.907 -3.090 1.00 1.00 N ATOM 298 CA THR A 22 53.577 -22.162 -3.395 1.00 1.00 C ATOM 299 C THR A 22 52.596 -23.329 -3.328 1.00 1.00 C ATOM 300 O THR A 22 52.795 -24.357 -3.976 1.00 1.00 O ATOM 301 CB THR A 22 54.719 -22.394 -2.404 1.00 1.00 C ATOM 302 OG1 THR A 22 54.183 -22.577 -1.101 1.00 1.00 O ATOM 303 CG2 THR A 22 55.655 -21.183 -2.410 1.00 1.00 C ATOM 0 H THR A 22 53.242 -20.432 -2.254 1.00 1.00 H new ATOM 0 HA THR A 22 53.981 -22.100 -4.406 1.00 1.00 H new ATOM 0 HB THR A 22 55.279 -23.283 -2.694 1.00 1.00 H new ATOM 0 HG1 THR A 22 54.913 -22.728 -0.465 1.00 1.00 H new ATOM 0 HG21 THR A 22 56.469 -21.349 -1.704 1.00 1.00 H new ATOM 0 HG22 THR A 22 56.065 -21.045 -3.410 1.00 1.00 H new ATOM 0 HG23 THR A 22 55.099 -20.292 -2.120 1.00 1.00 H new ATOM 311 N ASP A 23 51.540 -23.162 -2.540 1.00 1.00 N ATOM 312 CA ASP A 23 50.536 -24.210 -2.394 1.00 1.00 C ATOM 313 C ASP A 23 49.403 -24.009 -3.396 1.00 1.00 C ATOM 314 O ASP A 23 48.898 -24.970 -3.977 1.00 1.00 O ATOM 315 CB ASP A 23 49.969 -24.197 -0.972 1.00 1.00 C ATOM 316 CG ASP A 23 48.613 -24.894 -0.946 1.00 1.00 C ATOM 317 OD1 ASP A 23 48.587 -26.102 -1.120 1.00 1.00 O ATOM 318 OD2 ASP A 23 47.622 -24.211 -0.753 1.00 1.00 O ATOM 0 H ASP A 23 51.357 -22.318 -1.996 1.00 1.00 H new ATOM 0 HA ASP A 23 51.012 -25.172 -2.587 1.00 1.00 H new ATOM 0 HB2 ASP A 23 50.658 -24.698 -0.292 1.00 1.00 H new ATOM 0 HB3 ASP A 23 49.866 -23.170 -0.622 1.00 1.00 H new ATOM 323 N TRP A 24 49.009 -22.756 -3.595 1.00 1.00 N ATOM 324 CA TRP A 24 47.934 -22.443 -4.529 1.00 1.00 C ATOM 325 C TRP A 24 48.140 -23.180 -5.848 1.00 1.00 C ATOM 326 O TRP A 24 47.247 -23.877 -6.325 1.00 1.00 O ATOM 327 CB TRP A 24 47.889 -20.936 -4.788 1.00 1.00 C ATOM 328 CG TRP A 24 47.124 -20.670 -6.045 1.00 1.00 C ATOM 329 CD1 TRP A 24 45.791 -20.847 -6.197 1.00 1.00 C ATOM 330 CD2 TRP A 24 47.621 -20.183 -7.326 1.00 1.00 C ATOM 331 NE1 TRP A 24 45.438 -20.500 -7.488 1.00 1.00 N ATOM 332 CE2 TRP A 24 46.531 -20.085 -8.223 1.00 1.00 C ATOM 333 CE3 TRP A 24 48.898 -19.821 -7.791 1.00 1.00 C ATOM 334 CZ2 TRP A 24 46.702 -19.643 -9.536 1.00 1.00 C ATOM 335 CZ3 TRP A 24 49.073 -19.376 -9.112 1.00 1.00 C ATOM 336 CH2 TRP A 24 47.977 -19.287 -9.983 1.00 1.00 C ATOM 0 H TRP A 24 49.414 -21.946 -3.126 1.00 1.00 H new ATOM 0 HA TRP A 24 46.990 -22.764 -4.088 1.00 1.00 H new ATOM 0 HB2 TRP A 24 47.418 -20.426 -3.948 1.00 1.00 H new ATOM 0 HB3 TRP A 24 48.901 -20.540 -4.875 1.00 1.00 H new ATOM 0 HD1 TRP A 24 45.113 -21.201 -5.434 1.00 1.00 H new ATOM 0 HE1 TRP A 24 44.487 -20.545 -7.853 1.00 1.00 H new ATOM 0 HE3 TRP A 24 49.749 -19.885 -7.129 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 45.854 -19.577 -10.202 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 50.058 -19.101 -9.459 1.00 1.00 H new ATOM 0 HH2 TRP A 24 48.118 -18.944 -10.997 1.00 1.00 H new ATOM 347 N LYS A 25 49.324 -23.023 -6.430 1.00 1.00 N ATOM 348 CA LYS A 25 49.633 -23.683 -7.694 1.00 1.00 C ATOM 349 C LYS A 25 49.215 -25.148 -7.648 1.00 1.00 C ATOM 350 O LYS A 25 48.836 -25.728 -8.665 1.00 1.00 O ATOM 351 CB LYS A 25 51.131 -23.590 -7.981 1.00 1.00 C ATOM 352 CG LYS A 25 51.535 -22.120 -8.100 1.00 1.00 C ATOM 353 CD LYS A 25 53.000 -22.027 -8.532 1.00 1.00 C ATOM 354 CE LYS A 25 53.090 -21.317 -9.884 1.00 1.00 C ATOM 355 NZ LYS A 25 54.509 -21.290 -10.337 1.00 1.00 N ATOM 0 H LYS A 25 50.079 -22.451 -6.052 1.00 1.00 H new ATOM 0 HA LYS A 25 49.079 -23.181 -8.488 1.00 1.00 H new ATOM 0 HB2 LYS A 25 51.696 -24.070 -7.182 1.00 1.00 H new ATOM 0 HB3 LYS A 25 51.369 -24.120 -8.903 1.00 1.00 H new ATOM 0 HG2 LYS A 25 50.898 -21.614 -8.826 1.00 1.00 H new ATOM 0 HG3 LYS A 25 51.394 -21.614 -7.145 1.00 1.00 H new ATOM 0 HD2 LYS A 25 53.577 -21.482 -7.784 1.00 1.00 H new ATOM 0 HD3 LYS A 25 53.433 -23.025 -8.604 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.472 -21.832 -10.619 1.00 1.00 H new ATOM 0 HE3 LYS A 25 52.705 -20.301 -9.800 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 54.571 -20.807 -11.256 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 55.087 -20.780 -9.639 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 54.861 -22.264 -10.433 1.00 1.00 H new ATOM 369 N SER A 26 49.291 -25.739 -6.461 1.00 1.00 N ATOM 370 CA SER A 26 48.922 -27.140 -6.290 1.00 1.00 C ATOM 371 C SER A 26 47.437 -27.272 -5.965 1.00 1.00 C ATOM 372 O SER A 26 46.726 -28.064 -6.582 1.00 1.00 O ATOM 373 CB SER A 26 49.749 -27.763 -5.167 1.00 1.00 C ATOM 374 OG SER A 26 50.954 -28.289 -5.707 1.00 1.00 O ATOM 0 H SER A 26 49.602 -25.274 -5.608 1.00 1.00 H new ATOM 0 HA SER A 26 49.123 -27.664 -7.224 1.00 1.00 H new ATOM 0 HB2 SER A 26 49.974 -27.015 -4.407 1.00 1.00 H new ATOM 0 HB3 SER A 26 49.181 -28.554 -4.677 1.00 1.00 H new ATOM 0 HG SER A 26 51.488 -28.688 -4.988 1.00 1.00 H new ATOM 380 N SER A 27 46.976 -26.494 -4.991 1.00 1.00 N ATOM 381 CA SER A 27 45.573 -26.538 -4.592 1.00 1.00 C ATOM 382 C SER A 27 44.729 -25.638 -5.489 1.00 1.00 C ATOM 383 O SER A 27 43.597 -25.296 -5.150 1.00 1.00 O ATOM 384 CB SER A 27 45.429 -26.089 -3.139 1.00 1.00 C ATOM 385 OG SER A 27 45.695 -27.190 -2.279 1.00 1.00 O ATOM 0 H SER A 27 47.547 -25.831 -4.467 1.00 1.00 H new ATOM 0 HA SER A 27 45.221 -27.565 -4.693 1.00 1.00 H new ATOM 0 HB2 SER A 27 46.120 -25.273 -2.928 1.00 1.00 H new ATOM 0 HB3 SER A 27 44.423 -25.709 -2.962 1.00 1.00 H new ATOM 0 HG SER A 27 46.544 -27.043 -1.812 1.00 1.00 H new ATOM 391 N GLY A 28 45.291 -25.261 -6.634 1.00 1.00 N ATOM 392 CA GLY A 28 44.587 -24.401 -7.580 1.00 1.00 C ATOM 393 C GLY A 28 44.575 -25.024 -8.970 1.00 1.00 C ATOM 394 O GLY A 28 44.667 -24.322 -9.978 1.00 1.00 O ATOM 0 H GLY A 28 46.228 -25.536 -6.928 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.564 -24.239 -7.240 1.00 1.00 H new ATOM 0 HA3 GLY A 28 45.068 -23.424 -7.618 1.00 1.00 H new ATOM 398 N ALA A 29 44.464 -26.347 -9.018 1.00 1.00 N ATOM 399 CA ALA A 29 44.443 -27.056 -10.292 1.00 1.00 C ATOM 400 C ALA A 29 43.507 -28.259 -10.223 1.00 1.00 C ATOM 401 O ALA A 29 43.294 -28.947 -11.221 1.00 1.00 O ATOM 402 CB ALA A 29 45.854 -27.526 -10.651 1.00 1.00 C ATOM 0 H ALA A 29 44.388 -26.946 -8.196 1.00 1.00 H new ATOM 0 HA ALA A 29 44.080 -26.372 -11.060 1.00 1.00 H new ATOM 0 HB1 ALA A 29 45.830 -28.055 -11.604 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.515 -26.663 -10.731 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.223 -28.195 -9.874 1.00 1.00 H new ATOM 408 N LEU A 30 42.951 -28.506 -9.040 1.00 1.00 N ATOM 409 CA LEU A 30 42.040 -29.630 -8.859 1.00 1.00 C ATOM 410 C LEU A 30 40.843 -29.224 -8.003 1.00 1.00 C ATOM 411 O LEU A 30 39.727 -29.699 -8.218 1.00 1.00 O ATOM 412 CB LEU A 30 42.773 -30.801 -8.198 1.00 1.00 C ATOM 413 CG LEU A 30 43.535 -30.306 -6.966 1.00 1.00 C ATOM 414 CD1 LEU A 30 43.153 -31.155 -5.752 1.00 1.00 C ATOM 415 CD2 LEU A 30 45.040 -30.429 -7.216 1.00 1.00 C ATOM 0 H LEU A 30 43.113 -27.949 -8.201 1.00 1.00 H new ATOM 0 HA LEU A 30 41.679 -29.938 -9.840 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.059 -31.573 -7.910 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.465 -31.256 -8.907 1.00 1.00 H new ATOM 0 HG LEU A 30 43.279 -29.264 -6.776 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.696 -30.802 -4.875 1.00 1.00 H new ATOM 0 HD12 LEU A 30 42.081 -31.072 -5.573 1.00 1.00 H new ATOM 0 HD13 LEU A 30 43.409 -32.197 -5.942 1.00 1.00 H new ATOM 0 HD21 LEU A 30 45.584 -30.077 -6.340 1.00 1.00 H new ATOM 0 HD22 LEU A 30 45.293 -31.472 -7.406 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.316 -29.826 -8.081 1.00 1.00 H new ATOM 446 N PRO A 32 39.593 -26.077 -7.771 1.00 1.00 N ATOM 447 CA PRO A 32 38.757 -25.092 -8.520 1.00 1.00 C ATOM 448 C PRO A 32 37.685 -25.777 -9.363 1.00 1.00 C ATOM 449 O PRO A 32 36.592 -25.242 -9.549 1.00 1.00 O ATOM 450 CB PRO A 32 39.755 -24.345 -9.415 1.00 1.00 C ATOM 451 CG PRO A 32 41.107 -24.630 -8.849 1.00 1.00 C ATOM 452 CD PRO A 32 41.010 -25.984 -8.155 1.00 1.00 C ATOM 0 HA PRO A 32 38.216 -24.430 -7.844 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.684 -24.686 -10.448 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.551 -23.274 -9.418 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.860 -24.651 -9.636 1.00 1.00 H new ATOM 0 HG3 PRO A 32 41.404 -23.853 -8.144 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.299 -26.797 -8.821 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.665 -26.036 -7.285 1.00 1.00 H new ATOM 460 N ALA A 33 38.007 -26.962 -9.870 1.00 1.00 N ATOM 461 CA ALA A 33 37.064 -27.712 -10.693 1.00 1.00 C ATOM 462 C ALA A 33 35.740 -27.893 -9.960 1.00 1.00 C ATOM 463 O ALA A 33 34.736 -27.272 -10.310 1.00 1.00 O ATOM 464 CB ALA A 33 37.649 -29.080 -11.043 1.00 1.00 C ATOM 0 H ALA A 33 38.906 -27.422 -9.727 1.00 1.00 H new ATOM 0 HA ALA A 33 36.884 -27.151 -11.610 1.00 1.00 H new ATOM 0 HB1 ALA A 33 36.939 -29.633 -11.657 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.580 -28.947 -11.595 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.847 -29.636 -10.127 1.00 1.00 H new ATOM 470 N ILE A 34 35.743 -28.747 -8.942 1.00 1.00 N ATOM 471 CA ILE A 34 34.533 -28.999 -8.169 1.00 1.00 C ATOM 472 C ILE A 34 33.887 -27.684 -7.751 1.00 1.00 C ATOM 473 O ILE A 34 32.676 -27.505 -7.883 1.00 1.00 O ATOM 474 CB ILE A 34 34.873 -29.831 -6.927 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.894 -31.317 -7.304 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.830 -29.587 -5.832 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.490 -31.916 -7.171 1.00 1.00 C ATOM 0 H ILE A 34 36.562 -29.272 -8.635 1.00 1.00 H new ATOM 0 HA ILE A 34 33.829 -29.552 -8.791 1.00 1.00 H new ATOM 0 HB ILE A 34 35.853 -29.536 -6.551 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.253 -31.435 -8.327 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.589 -31.854 -6.658 1.00 1.00 H new ATOM 0 HG21 ILE A 34 34.079 -30.182 -4.953 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.823 -28.530 -5.565 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.844 -29.875 -6.198 1.00 1.00 H new ATOM 0 HD11 ILE A 34 33.518 -32.972 -7.441 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.147 -31.814 -6.141 1.00 1.00 H new ATOM 0 HD13 ILE A 34 32.805 -31.389 -7.835 1.00 1.00 H new ATOM 489 N TYR A 35 34.703 -26.764 -7.248 1.00 1.00 N ATOM 490 CA TYR A 35 34.200 -25.466 -6.815 1.00 1.00 C ATOM 491 C TYR A 35 33.377 -24.818 -7.923 1.00 1.00 C ATOM 492 O TYR A 35 32.172 -24.609 -7.774 1.00 1.00 O ATOM 493 CB TYR A 35 35.367 -24.552 -6.440 1.00 1.00 C ATOM 494 CG TYR A 35 35.404 -24.376 -4.941 1.00 1.00 C ATOM 495 CD1 TYR A 35 36.074 -25.310 -4.142 1.00 1.00 C ATOM 496 CD2 TYR A 35 34.767 -23.278 -4.349 1.00 1.00 C ATOM 497 CE1 TYR A 35 36.107 -25.147 -2.752 1.00 1.00 C ATOM 498 CE2 TYR A 35 34.800 -23.115 -2.959 1.00 1.00 C ATOM 499 CZ TYR A 35 35.470 -24.050 -2.161 1.00 1.00 C ATOM 500 OH TYR A 35 35.503 -23.889 -0.790 1.00 1.00 O ATOM 0 H TYR A 35 35.708 -26.891 -7.131 1.00 1.00 H new ATOM 0 HA TYR A 35 33.563 -25.614 -5.943 1.00 1.00 H new ATOM 0 HB2 TYR A 35 36.306 -24.980 -6.790 1.00 1.00 H new ATOM 0 HB3 TYR A 35 35.257 -23.584 -6.928 1.00 1.00 H new ATOM 0 HD1 TYR A 35 36.566 -26.157 -4.598 1.00 1.00 H new ATOM 0 HD2 TYR A 35 34.250 -22.557 -4.965 1.00 1.00 H new ATOM 0 HE1 TYR A 35 36.624 -25.868 -2.136 1.00 1.00 H new ATOM 0 HE2 TYR A 35 34.309 -22.268 -2.502 1.00 1.00 H new ATOM 0 HH TYR A 35 35.014 -23.076 -0.544 1.00 1.00 H new ATOM 510 N MET A 36 34.035 -24.501 -9.033 1.00 1.00 N ATOM 511 CA MET A 36 33.355 -23.877 -10.161 1.00 1.00 C ATOM 512 C MET A 36 32.260 -24.791 -10.701 1.00 1.00 C ATOM 513 O MET A 36 31.095 -24.401 -10.776 1.00 1.00 O ATOM 514 CB MET A 36 34.362 -23.572 -11.272 1.00 1.00 C ATOM 515 CG MET A 36 34.921 -22.160 -11.082 1.00 1.00 C ATOM 516 SD MET A 36 33.638 -20.946 -11.478 1.00 1.00 S ATOM 517 CE MET A 36 33.641 -20.084 -9.886 1.00 1.00 C ATOM 0 H MET A 36 35.032 -24.665 -9.175 1.00 1.00 H new ATOM 0 HA MET A 36 32.899 -22.948 -9.818 1.00 1.00 H new ATOM 0 HB2 MET A 36 35.172 -24.301 -11.253 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.881 -23.656 -12.246 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.259 -22.026 -10.054 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.789 -22.011 -11.725 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.871 -19.313 -9.888 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.439 -20.796 -9.086 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.615 -19.623 -9.724 1.00 1.00 H new ATOM 527 N LEU A 37 32.644 -26.006 -11.075 1.00 1.00 N ATOM 528 CA LEU A 37 31.686 -26.969 -11.607 1.00 1.00 C ATOM 529 C LEU A 37 30.420 -26.988 -10.758 1.00 1.00 C ATOM 530 O LEU A 37 29.345 -27.344 -11.238 1.00 1.00 O ATOM 531 CB LEU A 37 32.308 -28.366 -11.632 1.00 1.00 C ATOM 532 CG LEU A 37 31.464 -29.286 -12.517 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.140 -29.446 -13.879 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.334 -30.656 -11.849 1.00 1.00 C ATOM 0 H LEU A 37 33.604 -26.346 -11.021 1.00 1.00 H new ATOM 0 HA LEU A 37 31.425 -26.671 -12.622 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.328 -28.314 -12.012 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.364 -28.768 -10.621 1.00 1.00 H new ATOM 0 HG LEU A 37 30.474 -28.851 -12.652 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.539 -30.101 -14.509 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.234 -28.470 -14.356 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.131 -29.881 -13.745 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.733 -31.312 -12.479 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.325 -31.090 -11.714 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.852 -30.543 -10.878 1.00 1.00 H new ATOM 546 N VAL A 38 30.557 -26.603 -9.493 1.00 1.00 N ATOM 547 CA VAL A 38 29.416 -26.579 -8.584 1.00 1.00 C ATOM 548 C VAL A 38 28.889 -25.158 -8.419 1.00 1.00 C ATOM 549 O VAL A 38 27.710 -24.952 -8.132 1.00 1.00 O ATOM 550 CB VAL A 38 29.824 -27.135 -7.219 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.698 -26.896 -6.212 1.00 1.00 C ATOM 552 CG2 VAL A 38 30.087 -28.638 -7.339 1.00 1.00 C ATOM 0 H VAL A 38 31.439 -26.306 -9.076 1.00 1.00 H new ATOM 0 HA VAL A 38 28.626 -27.199 -9.008 1.00 1.00 H new ATOM 0 HB VAL A 38 30.729 -26.632 -6.879 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.989 -27.293 -5.239 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.508 -25.826 -6.126 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.793 -27.399 -6.552 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.378 -29.035 -6.367 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.181 -29.140 -7.680 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.889 -28.811 -8.056 1.00 1.00 H new ATOM 562 N PHE A 39 29.769 -24.179 -8.603 1.00 1.00 N ATOM 563 CA PHE A 39 29.378 -22.780 -8.471 1.00 1.00 C ATOM 564 C PHE A 39 28.489 -22.359 -9.638 1.00 1.00 C ATOM 565 O PHE A 39 27.358 -21.917 -9.440 1.00 1.00 O ATOM 566 CB PHE A 39 30.621 -21.888 -8.428 1.00 1.00 C ATOM 567 CG PHE A 39 30.279 -20.580 -7.759 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.779 -19.515 -8.516 1.00 1.00 C ATOM 569 CD2 PHE A 39 30.463 -20.430 -6.379 1.00 1.00 C ATOM 570 CE1 PHE A 39 29.461 -18.301 -7.896 1.00 1.00 C ATOM 571 CE2 PHE A 39 30.147 -19.216 -5.757 1.00 1.00 C ATOM 572 CZ PHE A 39 29.646 -18.152 -6.516 1.00 1.00 C ATOM 0 H PHE A 39 30.750 -24.326 -8.842 1.00 1.00 H new ATOM 0 HA PHE A 39 28.819 -22.667 -7.542 1.00 1.00 H new ATOM 0 HB2 PHE A 39 31.422 -22.388 -7.884 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.987 -21.707 -9.439 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.638 -19.630 -9.581 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.849 -21.252 -5.794 1.00 1.00 H new ATOM 0 HE1 PHE A 39 29.073 -17.480 -8.481 1.00 1.00 H new ATOM 0 HE2 PHE A 39 30.290 -19.101 -4.693 1.00 1.00 H new ATOM 0 HZ PHE A 39 29.402 -17.215 -6.037 1.00 1.00 H new ATOM 582 N LEU A 40 29.009 -22.500 -10.853 1.00 1.00 N ATOM 583 CA LEU A 40 28.253 -22.131 -12.043 1.00 1.00 C ATOM 584 C LEU A 40 26.981 -22.967 -12.150 1.00 1.00 C ATOM 585 O LEU A 40 25.938 -22.474 -12.580 1.00 1.00 O ATOM 586 CB LEU A 40 29.109 -22.335 -13.295 1.00 1.00 C ATOM 587 CG LEU A 40 29.543 -23.800 -13.389 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.701 -24.517 -14.445 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.019 -23.867 -13.785 1.00 1.00 C ATOM 0 H LEU A 40 29.944 -22.864 -11.038 1.00 1.00 H new ATOM 0 HA LEU A 40 27.978 -21.079 -11.962 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.543 -22.055 -14.184 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.985 -21.688 -13.258 1.00 1.00 H new ATOM 0 HG LEU A 40 29.401 -24.284 -12.423 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.011 -25.560 -14.511 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.649 -24.468 -14.166 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.842 -24.035 -15.412 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.331 -24.909 -13.853 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.159 -23.383 -14.752 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.621 -23.356 -13.033 1.00 1.00 H new ATOM 601 N LEU A 41 27.073 -24.232 -11.755 1.00 1.00 N ATOM 602 CA LEU A 41 25.921 -25.125 -11.811 1.00 1.00 C ATOM 603 C LEU A 41 24.707 -24.474 -11.157 1.00 1.00 C ATOM 604 O LEU A 41 23.756 -24.089 -11.835 1.00 1.00 O ATOM 605 CB LEU A 41 26.243 -26.440 -11.096 1.00 1.00 C ATOM 606 CG LEU A 41 26.105 -27.604 -12.079 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.518 -28.905 -11.389 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.650 -27.711 -12.539 1.00 1.00 C ATOM 0 H LEU A 41 27.926 -24.660 -11.395 1.00 1.00 H new ATOM 0 HA LEU A 41 25.693 -25.327 -12.857 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.255 -26.409 -10.693 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.568 -26.582 -10.252 1.00 1.00 H new ATOM 0 HG LEU A 41 26.748 -27.430 -12.942 1.00 1.00 H new ATOM 0 HD11 LEU A 41 26.420 -29.735 -12.089 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.554 -28.829 -11.059 1.00 1.00 H new ATOM 0 HD13 LEU A 41 25.875 -29.080 -10.527 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.550 -28.540 -13.240 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.007 -27.886 -11.676 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.354 -26.784 -13.030 1.00 1.00 H new ATOM 620 N GLY A 42 24.749 -24.356 -9.834 1.00 1.00 N ATOM 621 CA GLY A 42 23.646 -23.751 -9.096 1.00 1.00 C ATOM 622 C GLY A 42 23.378 -22.331 -9.583 1.00 1.00 C ATOM 623 O GLY A 42 22.270 -22.012 -10.014 1.00 1.00 O ATOM 0 H GLY A 42 25.528 -24.668 -9.255 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.748 -24.356 -9.216 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.880 -23.736 -8.032 1.00 1.00 H new ATOM 627 N THR A 43 24.398 -21.483 -9.513 1.00 1.00 N ATOM 628 CA THR A 43 24.259 -20.098 -9.949 1.00 1.00 C ATOM 629 C THR A 43 23.599 -20.029 -11.322 1.00 1.00 C ATOM 630 O THR A 43 23.172 -18.961 -11.761 1.00 1.00 O ATOM 631 CB THR A 43 25.635 -19.430 -10.009 1.00 1.00 C ATOM 632 OG1 THR A 43 26.094 -19.176 -8.688 1.00 1.00 O ATOM 633 CG2 THR A 43 25.532 -18.114 -10.779 1.00 1.00 C ATOM 0 H THR A 43 25.324 -21.727 -9.161 1.00 1.00 H new ATOM 0 HA THR A 43 23.629 -19.573 -9.230 1.00 1.00 H new ATOM 0 HB THR A 43 26.338 -20.090 -10.517 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.052 -18.973 -8.708 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.512 -17.639 -10.821 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.181 -18.312 -11.792 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.829 -17.451 -10.274 1.00 1.00 H new ATOM 641 N THR A 44 23.519 -21.176 -11.992 1.00 1.00 N ATOM 642 CA THR A 44 22.910 -21.241 -13.317 1.00 1.00 C ATOM 643 C THR A 44 21.592 -22.006 -13.265 1.00 1.00 C ATOM 644 O THR A 44 20.703 -21.787 -14.088 1.00 1.00 O ATOM 645 CB THR A 44 23.864 -21.932 -14.293 1.00 1.00 C ATOM 646 OG1 THR A 44 25.074 -21.192 -14.374 1.00 1.00 O ATOM 647 CG2 THR A 44 23.216 -22.005 -15.675 1.00 1.00 C ATOM 0 H THR A 44 23.866 -22.069 -11.641 1.00 1.00 H new ATOM 0 HA THR A 44 22.713 -20.224 -13.657 1.00 1.00 H new ATOM 0 HB THR A 44 24.078 -22.941 -13.940 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.791 -21.687 -13.926 1.00 1.00 H new ATOM 0 HG21 THR A 44 23.896 -22.497 -16.370 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.288 -22.573 -15.612 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.001 -20.997 -16.030 1.00 1.00 H new ATOM 655 N GLY A 45 21.473 -22.905 -12.294 1.00 1.00 N ATOM 656 CA GLY A 45 20.259 -23.699 -12.146 1.00 1.00 C ATOM 657 C GLY A 45 19.349 -23.113 -11.072 1.00 1.00 C ATOM 658 O GLY A 45 18.237 -23.593 -10.858 1.00 1.00 O ATOM 0 H GLY A 45 22.197 -23.101 -11.602 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.727 -23.737 -13.097 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.521 -24.725 -11.886 1.00 1.00 H new ATOM 662 N ASN A 46 19.833 -22.071 -10.400 1.00 1.00 N ATOM 663 CA ASN A 46 19.057 -21.423 -9.348 1.00 1.00 C ATOM 664 C ASN A 46 18.539 -20.068 -9.821 1.00 1.00 C ATOM 665 O ASN A 46 17.377 -19.726 -9.602 1.00 1.00 O ATOM 666 CB ASN A 46 19.923 -21.233 -8.102 1.00 1.00 C ATOM 667 CG ASN A 46 20.341 -19.772 -7.974 1.00 1.00 C ATOM 668 OD1 ASN A 46 21.297 -19.307 -8.731 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 19.783 -19.034 -7.160 1.00 1.00 N flip ATOM 0 H ASN A 46 20.752 -21.660 -10.564 1.00 1.00 H new ATOM 0 HA ASN A 46 18.206 -22.060 -9.106 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.370 -21.540 -7.215 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.807 -21.868 -8.163 1.00 1.00 H new ATOM 0 HD21 ASN A 46 19.036 -19.399 -6.569 1.00 1.00 H new ATOM 0 HD22 ASN A 46 20.068 -18.058 -7.077 1.00 1.00 H new ATOM 676 N GLY A 47 19.408 -19.303 -10.473 1.00 1.00 N ATOM 677 CA GLY A 47 19.026 -17.988 -10.973 1.00 1.00 C ATOM 678 C GLY A 47 18.034 -18.111 -12.125 1.00 1.00 C ATOM 679 O GLY A 47 16.936 -17.558 -12.073 1.00 1.00 O ATOM 0 H GLY A 47 20.374 -19.568 -10.666 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.583 -17.403 -10.167 1.00 1.00 H new ATOM 0 HA3 GLY A 47 19.913 -17.450 -11.307 1.00 1.00 H new ATOM 683 N LEU A 48 18.429 -18.841 -13.164 1.00 1.00 N ATOM 684 CA LEU A 48 17.565 -19.031 -14.322 1.00 1.00 C ATOM 685 C LEU A 48 16.153 -19.397 -13.877 1.00 1.00 C ATOM 686 O LEU A 48 15.172 -18.825 -14.355 1.00 1.00 O ATOM 687 CB LEU A 48 18.131 -20.142 -15.215 1.00 1.00 C ATOM 688 CG LEU A 48 17.317 -20.245 -16.513 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.459 -18.957 -17.331 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.832 -21.425 -17.338 1.00 1.00 C ATOM 0 H LEU A 48 19.334 -19.307 -13.227 1.00 1.00 H new ATOM 0 HA LEU A 48 17.525 -18.099 -14.886 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.176 -19.935 -15.448 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.105 -21.094 -14.684 1.00 1.00 H new ATOM 0 HG LEU A 48 16.266 -20.394 -16.263 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.877 -19.043 -18.249 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.093 -18.113 -16.747 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.508 -18.798 -17.580 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.257 -21.502 -18.261 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.884 -21.270 -17.578 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.723 -22.345 -16.764 1.00 1.00 H new ATOM 702 N VAL A 49 16.056 -20.355 -12.960 1.00 1.00 N ATOM 703 CA VAL A 49 14.759 -20.789 -12.457 1.00 1.00 C ATOM 704 C VAL A 49 14.043 -19.639 -11.756 1.00 1.00 C ATOM 705 O VAL A 49 13.103 -19.058 -12.298 1.00 1.00 O ATOM 706 CB VAL A 49 14.940 -21.952 -11.480 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.660 -22.136 -10.664 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.234 -23.233 -12.263 1.00 1.00 C ATOM 0 H VAL A 49 16.855 -20.842 -12.553 1.00 1.00 H new ATOM 0 HA VAL A 49 14.154 -21.116 -13.303 1.00 1.00 H new ATOM 0 HB VAL A 49 15.771 -21.737 -10.808 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.788 -22.965 -9.968 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.449 -21.223 -10.107 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.829 -22.352 -11.335 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.363 -24.063 -11.568 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.403 -23.448 -12.934 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.146 -23.102 -12.845 1.00 1.00 H new ATOM 718 N LEU A 50 14.495 -19.315 -10.550 1.00 1.00 N ATOM 719 CA LEU A 50 13.890 -18.231 -9.785 1.00 1.00 C ATOM 720 C LEU A 50 13.592 -17.041 -10.691 1.00 1.00 C ATOM 721 O LEU A 50 12.644 -16.291 -10.458 1.00 1.00 O ATOM 722 CB LEU A 50 14.829 -17.795 -8.659 1.00 1.00 C ATOM 723 CG LEU A 50 14.771 -18.816 -7.520 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.126 -18.866 -6.811 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.689 -18.402 -6.519 1.00 1.00 C ATOM 0 H LEU A 50 15.272 -19.783 -10.084 1.00 1.00 H new ATOM 0 HA LEU A 50 12.955 -18.592 -9.356 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.849 -17.711 -9.034 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.542 -16.809 -8.293 1.00 1.00 H new ATOM 0 HG LEU A 50 14.535 -19.800 -7.926 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.086 -19.593 -6.000 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.898 -19.159 -7.522 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.361 -17.882 -6.405 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.647 -19.129 -5.708 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.926 -17.418 -6.113 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.723 -18.364 -7.022 1.00 1.00 H new ATOM 737 N TRP A 51 14.409 -16.876 -11.727 1.00 1.00 N ATOM 738 CA TRP A 51 14.223 -15.775 -12.664 1.00 1.00 C ATOM 739 C TRP A 51 13.010 -16.035 -13.552 1.00 1.00 C ATOM 740 O TRP A 51 12.129 -15.185 -13.678 1.00 1.00 O ATOM 741 CB TRP A 51 15.474 -15.612 -13.531 1.00 1.00 C ATOM 742 CG TRP A 51 15.232 -14.567 -14.571 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.505 -13.249 -14.426 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.674 -14.726 -15.908 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.151 -12.590 -15.591 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.634 -13.457 -16.533 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.205 -15.837 -16.632 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.146 -13.296 -17.831 1.00 1.00 C ATOM 749 CZ3 TRP A 51 13.713 -15.678 -17.938 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.684 -14.410 -18.535 1.00 1.00 C ATOM 0 H TRP A 51 15.200 -17.485 -11.937 1.00 1.00 H new ATOM 0 HA TRP A 51 14.055 -14.858 -12.098 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.325 -15.331 -12.910 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.725 -16.560 -14.006 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.929 -12.788 -13.546 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.259 -11.586 -15.736 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.223 -16.818 -16.181 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.126 -12.317 -18.287 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.355 -16.537 -18.485 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.304 -14.295 -19.539 1.00 1.00 H new ATOM 761 N THR A 52 12.967 -17.218 -14.156 1.00 1.00 N ATOM 762 CA THR A 52 11.849 -17.578 -15.018 1.00 1.00 C ATOM 763 C THR A 52 10.574 -17.710 -14.193 1.00 1.00 C ATOM 764 O THR A 52 9.577 -17.040 -14.459 1.00 1.00 O ATOM 765 CB THR A 52 12.141 -18.904 -15.731 1.00 1.00 C ATOM 766 OG1 THR A 52 12.936 -18.655 -16.882 1.00 1.00 O ATOM 767 CG2 THR A 52 10.827 -19.564 -16.153 1.00 1.00 C ATOM 0 H THR A 52 13.685 -17.936 -14.066 1.00 1.00 H new ATOM 0 HA THR A 52 11.714 -16.793 -15.762 1.00 1.00 H new ATOM 0 HB THR A 52 12.676 -19.569 -15.053 1.00 1.00 H new ATOM 0 HG1 THR A 52 12.971 -17.691 -17.053 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.039 -20.506 -16.659 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.216 -19.756 -15.271 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.288 -18.901 -16.830 1.00 1.00 H new ATOM 775 N VAL A 53 10.619 -18.579 -13.187 1.00 1.00 N ATOM 776 CA VAL A 53 9.467 -18.792 -12.321 1.00 1.00 C ATOM 777 C VAL A 53 8.825 -17.460 -11.948 1.00 1.00 C ATOM 778 O VAL A 53 7.601 -17.348 -11.875 1.00 1.00 O ATOM 779 CB VAL A 53 9.899 -19.526 -11.051 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.858 -19.301 -9.952 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.014 -21.024 -11.343 1.00 1.00 C ATOM 0 H VAL A 53 11.436 -19.143 -12.953 1.00 1.00 H new ATOM 0 HA VAL A 53 8.737 -19.396 -12.859 1.00 1.00 H new ATOM 0 HB VAL A 53 10.865 -19.143 -10.721 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.166 -19.824 -9.047 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.773 -18.234 -9.744 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.892 -19.684 -10.282 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.322 -21.548 -10.438 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.048 -21.406 -11.673 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.754 -21.186 -12.126 1.00 1.00 H new ATOM 791 N PHE A 54 9.661 -16.452 -11.713 1.00 1.00 N ATOM 792 CA PHE A 54 9.166 -15.130 -11.348 1.00 1.00 C ATOM 793 C PHE A 54 8.378 -14.519 -12.502 1.00 1.00 C ATOM 794 O PHE A 54 7.238 -14.090 -12.330 1.00 1.00 O ATOM 795 CB PHE A 54 10.337 -14.214 -10.985 1.00 1.00 C ATOM 796 CG PHE A 54 10.483 -14.149 -9.484 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.429 -15.322 -8.722 1.00 1.00 C ATOM 798 CD2 PHE A 54 10.671 -12.913 -8.853 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.565 -15.259 -7.329 1.00 1.00 C ATOM 800 CE2 PHE A 54 10.807 -12.851 -7.461 1.00 1.00 C ATOM 801 CZ PHE A 54 10.754 -14.024 -6.700 1.00 1.00 C ATOM 0 H PHE A 54 10.677 -16.525 -11.768 1.00 1.00 H new ATOM 0 HA PHE A 54 8.507 -15.234 -10.486 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.257 -14.588 -11.434 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.169 -13.215 -11.388 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.283 -16.275 -9.208 1.00 1.00 H new ATOM 0 HD2 PHE A 54 10.711 -12.008 -9.440 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.524 -16.164 -6.741 1.00 1.00 H new ATOM 0 HE2 PHE A 54 10.953 -11.898 -6.975 1.00 1.00 H new ATOM 0 HZ PHE A 54 10.859 -13.976 -5.626 1.00 1.00 H new ATOM 811 N ARG A 55 8.988 -14.489 -13.681 1.00 1.00 N ATOM 812 CA ARG A 55 8.323 -13.937 -14.854 1.00 1.00 C ATOM 813 C ARG A 55 7.229 -14.891 -15.316 1.00 1.00 C ATOM 814 O ARG A 55 6.415 -14.555 -16.177 1.00 1.00 O ATOM 815 CB ARG A 55 9.337 -13.716 -15.980 1.00 1.00 C ATOM 816 CG ARG A 55 9.989 -12.336 -15.826 1.00 1.00 C ATOM 817 CD ARG A 55 11.446 -12.400 -16.288 1.00 1.00 C ATOM 818 NE ARG A 55 12.295 -12.876 -15.202 1.00 1.00 N ATOM 819 CZ ARG A 55 12.504 -12.137 -14.118 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.962 -10.955 -14.020 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.252 -12.595 -13.151 1.00 1.00 N ATOM 0 H ARG A 55 9.932 -14.837 -13.849 1.00 1.00 H new ATOM 0 HA ARG A 55 7.877 -12.977 -14.594 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.100 -14.494 -15.953 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.841 -13.789 -16.948 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.443 -11.598 -16.413 1.00 1.00 H new ATOM 0 HG3 ARG A 55 9.941 -12.014 -14.786 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.534 -13.065 -17.147 1.00 1.00 H new ATOM 0 HD3 ARG A 55 11.776 -11.413 -16.613 1.00 1.00 H new ATOM 0 HE ARG A 55 12.736 -13.793 -15.276 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.377 -10.598 -14.776 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.123 -10.388 -13.188 1.00 1.00 H new ATOM 0 HH21 ARG A 55 13.676 -13.520 -13.228 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.413 -12.028 -12.318 1.00 1.00 H new ATOM 835 N LYS A 56 7.218 -16.081 -14.727 1.00 1.00 N ATOM 836 CA LYS A 56 6.226 -17.087 -15.062 1.00 1.00 C ATOM 837 C LYS A 56 4.974 -16.897 -14.217 1.00 1.00 C ATOM 838 O LYS A 56 3.861 -16.830 -14.739 1.00 1.00 O ATOM 839 CB LYS A 56 6.797 -18.479 -14.799 1.00 1.00 C ATOM 840 CG LYS A 56 6.021 -19.511 -15.610 1.00 1.00 C ATOM 841 CD LYS A 56 6.766 -19.783 -16.916 1.00 1.00 C ATOM 842 CE LYS A 56 5.927 -20.705 -17.803 1.00 1.00 C ATOM 843 NZ LYS A 56 5.879 -22.066 -17.198 1.00 1.00 N ATOM 0 H LYS A 56 7.888 -16.370 -14.014 1.00 1.00 H new ATOM 0 HA LYS A 56 5.968 -16.984 -16.116 1.00 1.00 H new ATOM 0 HB2 LYS A 56 7.852 -18.507 -15.070 1.00 1.00 H new ATOM 0 HB3 LYS A 56 6.734 -18.714 -13.737 1.00 1.00 H new ATOM 0 HG2 LYS A 56 5.913 -20.434 -15.040 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.016 -19.146 -15.820 1.00 1.00 H new ATOM 0 HD2 LYS A 56 6.965 -18.845 -17.435 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.732 -20.243 -16.707 1.00 1.00 H new ATOM 0 HE2 LYS A 56 4.918 -20.306 -17.909 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.357 -20.755 -18.804 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.489 -22.739 -17.888 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 6.840 -22.362 -16.932 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 5.275 -22.049 -16.352 1.00 1.00 H new ATOM 857 N LYS A 57 5.168 -16.816 -12.905 1.00 1.00 N ATOM 858 CA LYS A 57 4.051 -16.641 -11.988 1.00 1.00 C ATOM 859 C LYS A 57 3.467 -15.236 -12.114 1.00 1.00 C ATOM 860 O LYS A 57 2.304 -15.005 -11.784 1.00 1.00 O ATOM 861 CB LYS A 57 4.512 -16.896 -10.546 1.00 1.00 C ATOM 862 CG LYS A 57 5.375 -15.732 -10.047 1.00 1.00 C ATOM 863 CD LYS A 57 4.541 -14.819 -9.144 1.00 1.00 C ATOM 864 CE LYS A 57 5.232 -13.462 -9.012 1.00 1.00 C ATOM 865 NZ LYS A 57 4.422 -12.576 -8.129 1.00 1.00 N ATOM 0 H LYS A 57 6.082 -16.868 -12.456 1.00 1.00 H new ATOM 0 HA LYS A 57 3.274 -17.360 -12.245 1.00 1.00 H new ATOM 0 HB2 LYS A 57 3.645 -17.019 -9.897 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.080 -17.825 -10.498 1.00 1.00 H new ATOM 0 HG2 LYS A 57 6.236 -16.114 -9.498 1.00 1.00 H new ATOM 0 HG3 LYS A 57 5.763 -15.166 -10.894 1.00 1.00 H new ATOM 0 HD2 LYS A 57 3.542 -14.691 -9.561 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.420 -15.274 -8.161 1.00 1.00 H new ATOM 0 HE2 LYS A 57 6.232 -13.590 -8.598 1.00 1.00 H new ATOM 0 HE3 LYS A 57 5.350 -13.005 -9.994 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 4.892 -11.653 -8.039 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 3.477 -12.445 -8.542 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.332 -13.012 -7.189 1.00 1.00 H new ATOM 879 N GLY A 58 4.284 -14.302 -12.591 1.00 1.00 N ATOM 880 CA GLY A 58 3.839 -12.923 -12.755 1.00 1.00 C ATOM 881 C GLY A 58 3.014 -12.765 -14.027 1.00 1.00 C ATOM 882 O GLY A 58 2.139 -11.904 -14.108 1.00 1.00 O ATOM 0 H GLY A 58 5.250 -14.473 -12.869 1.00 1.00 H new ATOM 0 HA2 GLY A 58 3.245 -12.623 -11.892 1.00 1.00 H new ATOM 0 HA3 GLY A 58 4.703 -12.260 -12.793 1.00 1.00 H new ATOM 886 N HIS A 59 3.301 -13.603 -15.018 1.00 1.00 N ATOM 887 CA HIS A 59 2.579 -13.547 -16.284 1.00 1.00 C ATOM 888 C HIS A 59 1.083 -13.737 -16.057 1.00 1.00 C ATOM 889 O HIS A 59 0.272 -13.455 -16.939 1.00 1.00 O ATOM 890 CB HIS A 59 3.095 -14.636 -17.227 1.00 1.00 C ATOM 891 CG HIS A 59 1.950 -15.509 -17.660 1.00 1.00 C ATOM 892 ND1 HIS A 59 1.074 -15.134 -18.667 1.00 1.00 N ATOM 893 CD2 HIS A 59 1.524 -16.742 -17.233 1.00 1.00 C ATOM 894 CE1 HIS A 59 0.174 -16.124 -18.811 1.00 1.00 C ATOM 895 NE2 HIS A 59 0.402 -17.128 -17.960 1.00 1.00 N ATOM 0 H HIS A 59 4.022 -14.323 -14.970 1.00 1.00 H new ATOM 0 HA HIS A 59 2.746 -12.568 -16.733 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.570 -14.183 -18.097 1.00 1.00 H new ATOM 0 HB3 HIS A 59 3.854 -15.236 -16.726 1.00 1.00 H new ATOM 0 HD2 HIS A 59 1.989 -17.324 -16.451 1.00 1.00 H new ATOM 0 HE1 HIS A 59 -0.634 -16.109 -19.527 1.00 1.00 H new ATOM 0 HE2 HIS A 59 -0.132 -17.992 -17.864 1.00 1.00 H new