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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= -1.03 USER MOD Single : A 19 CYS SG : rot -79:sc= 0.439 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 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -174:sc= 0 (180deg=-0.0048) USER MOD Single : A 43 THR OG1 : rot 171:sc= 0.207 USER MOD Single : A 44 THR OG1 : rot 116:sc= 0.395 USER MOD Single : A 46 ASN :FLIP amide:sc= -1.93! C(o=-4.8!,f=-1.9!) USER MOD Single : A 52 THR OG1 : rot -5:sc= 0.234 USER MOD Single : A 56 LYS NZ :NH3+ -154:sc= -0.0778 (180deg=-0.485) 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 31.745 -7.891 2.650 1.00 1.00 N ATOM 165 CA GLY A 12 30.911 -9.028 2.278 1.00 1.00 C ATOM 166 C GLY A 12 31.630 -9.926 1.281 1.00 1.00 C ATOM 167 O GLY A 12 31.330 -11.115 1.170 1.00 1.00 O ATOM 0 HA2 GLY A 12 30.652 -9.601 3.168 1.00 1.00 H new ATOM 0 HA3 GLY A 12 29.976 -8.672 1.845 1.00 1.00 H new ATOM 171 N ALA A 13 32.582 -9.347 0.560 1.00 1.00 N ATOM 172 CA ALA A 13 33.349 -10.097 -0.429 1.00 1.00 C ATOM 173 C ALA A 13 34.761 -10.353 0.080 1.00 1.00 C ATOM 174 O ALA A 13 35.433 -11.287 -0.360 1.00 1.00 O ATOM 175 CB ALA A 13 33.411 -9.317 -1.744 1.00 1.00 C ATOM 0 H ALA A 13 32.842 -8.364 0.640 1.00 1.00 H new ATOM 0 HA ALA A 13 32.855 -11.053 -0.600 1.00 1.00 H new ATOM 0 HB1 ALA A 13 33.985 -9.884 -2.477 1.00 1.00 H new ATOM 0 HB2 ALA A 13 32.401 -9.157 -2.120 1.00 1.00 H new ATOM 0 HB3 ALA A 13 33.891 -8.354 -1.573 1.00 1.00 H new ATOM 181 N ASP A 14 35.203 -9.518 1.014 1.00 1.00 N ATOM 182 CA ASP A 14 36.536 -9.660 1.585 1.00 1.00 C ATOM 183 C ASP A 14 36.451 -10.285 2.973 1.00 1.00 C ATOM 184 O ASP A 14 37.444 -10.786 3.502 1.00 1.00 O ATOM 185 CB ASP A 14 37.214 -8.292 1.680 1.00 1.00 C ATOM 186 CG ASP A 14 37.161 -7.590 0.328 1.00 1.00 C ATOM 187 OD1 ASP A 14 36.178 -7.767 -0.371 1.00 1.00 O ATOM 188 OD2 ASP A 14 38.105 -6.883 0.012 1.00 1.00 O ATOM 0 H ASP A 14 34.661 -8.740 1.390 1.00 1.00 H new ATOM 0 HA ASP A 14 37.125 -10.309 0.937 1.00 1.00 H new ATOM 0 HB2 ASP A 14 36.718 -7.683 2.435 1.00 1.00 H new ATOM 0 HB3 ASP A 14 38.250 -8.411 1.997 1.00 1.00 H new ATOM 193 N ASN A 15 35.257 -10.253 3.555 1.00 1.00 N ATOM 194 CA ASN A 15 35.049 -10.817 4.881 1.00 1.00 C ATOM 195 C ASN A 15 35.239 -12.330 4.854 1.00 1.00 C ATOM 196 O ASN A 15 35.637 -12.933 5.851 1.00 1.00 O ATOM 197 CB ASN A 15 33.639 -10.486 5.373 1.00 1.00 C ATOM 198 CG ASN A 15 33.646 -9.156 6.118 1.00 1.00 C ATOM 199 OD1 ASN A 15 33.609 -8.094 5.494 1.00 1.00 O ATOM 200 ND2 ASN A 15 33.692 -9.148 7.422 1.00 1.00 N ATOM 0 H ASN A 15 34.424 -9.845 3.131 1.00 1.00 H new ATOM 0 HA ASN A 15 35.782 -10.382 5.561 1.00 1.00 H new ATOM 0 HB2 ASN A 15 32.953 -10.435 4.528 1.00 1.00 H new ATOM 0 HB3 ASN A 15 33.279 -11.278 6.029 1.00 1.00 H new ATOM 0 HD21 ASN A 15 33.697 -8.262 7.927 1.00 1.00 H new ATOM 0 HD22 ASN A 15 33.723 -10.028 7.937 1.00 1.00 H new ATOM 207 N GLN A 16 34.952 -12.936 3.707 1.00 1.00 N ATOM 208 CA GLN A 16 35.093 -14.381 3.560 1.00 1.00 C ATOM 209 C GLN A 16 36.422 -14.724 2.894 1.00 1.00 C ATOM 210 O GLN A 16 36.660 -15.874 2.522 1.00 1.00 O ATOM 211 CB GLN A 16 33.942 -14.932 2.717 1.00 1.00 C ATOM 212 CG GLN A 16 33.890 -14.194 1.378 1.00 1.00 C ATOM 213 CD GLN A 16 33.957 -15.193 0.227 1.00 1.00 C ATOM 214 OE1 GLN A 16 32.922 -15.636 -0.272 1.00 1.00 O ATOM 215 NE2 GLN A 16 35.118 -15.575 -0.227 1.00 1.00 N ATOM 0 H GLN A 16 34.623 -12.454 2.871 1.00 1.00 H new ATOM 0 HA GLN A 16 35.068 -14.834 4.551 1.00 1.00 H new ATOM 0 HB2 GLN A 16 34.079 -16.000 2.550 1.00 1.00 H new ATOM 0 HB3 GLN A 16 32.998 -14.810 3.248 1.00 1.00 H new ATOM 0 HG2 GLN A 16 32.972 -13.611 1.311 1.00 1.00 H new ATOM 0 HG3 GLN A 16 34.720 -13.491 1.309 1.00 1.00 H new ATOM 0 HE21 GLN A 16 35.974 -15.207 0.188 1.00 1.00 H new ATOM 0 HE22 GLN A 16 35.170 -16.242 -0.997 1.00 1.00 H new ATOM 224 N SER A 17 37.281 -13.718 2.748 1.00 1.00 N ATOM 225 CA SER A 17 38.587 -13.916 2.124 1.00 1.00 C ATOM 226 C SER A 17 39.703 -13.496 3.075 1.00 1.00 C ATOM 227 O SER A 17 40.634 -14.261 3.331 1.00 1.00 O ATOM 228 CB SER A 17 38.679 -13.098 0.836 1.00 1.00 C ATOM 229 OG SER A 17 38.978 -11.747 1.159 1.00 1.00 O ATOM 0 H SER A 17 37.098 -12.762 3.052 1.00 1.00 H new ATOM 0 HA SER A 17 38.701 -14.975 1.891 1.00 1.00 H new ATOM 0 HB2 SER A 17 39.451 -13.508 0.185 1.00 1.00 H new ATOM 0 HB3 SER A 17 37.738 -13.154 0.288 1.00 1.00 H new ATOM 0 HG SER A 17 39.039 -11.220 0.335 1.00 1.00 H new ATOM 235 N GLU A 18 39.604 -12.277 3.595 1.00 1.00 N ATOM 236 CA GLU A 18 40.613 -11.767 4.516 1.00 1.00 C ATOM 237 C GLU A 18 40.755 -12.693 5.720 1.00 1.00 C ATOM 238 O GLU A 18 41.809 -12.744 6.355 1.00 1.00 O ATOM 239 CB GLU A 18 40.229 -10.362 4.986 1.00 1.00 C ATOM 240 CG GLU A 18 39.292 -10.462 6.192 1.00 1.00 C ATOM 241 CD GLU A 18 38.525 -9.156 6.364 1.00 1.00 C ATOM 242 OE1 GLU A 18 37.662 -8.886 5.546 1.00 1.00 O ATOM 243 OE2 GLU A 18 38.812 -8.444 7.313 1.00 1.00 O ATOM 0 H GLU A 18 38.842 -11.629 3.397 1.00 1.00 H new ATOM 0 HA GLU A 18 41.569 -11.723 3.993 1.00 1.00 H new ATOM 0 HB2 GLU A 18 41.124 -9.800 5.254 1.00 1.00 H new ATOM 0 HB3 GLU A 18 39.741 -9.818 4.178 1.00 1.00 H new ATOM 0 HG2 GLU A 18 38.594 -11.288 6.054 1.00 1.00 H new ATOM 0 HG3 GLU A 18 39.867 -10.678 7.093 1.00 1.00 H new ATOM 250 N CYS A 19 39.687 -13.422 6.030 1.00 1.00 N ATOM 251 CA CYS A 19 39.702 -14.342 7.162 1.00 1.00 C ATOM 252 C CYS A 19 40.274 -15.694 6.750 1.00 1.00 C ATOM 253 O CYS A 19 40.954 -16.357 7.533 1.00 1.00 O ATOM 254 CB CYS A 19 38.283 -14.528 7.702 1.00 1.00 C ATOM 255 SG CYS A 19 38.329 -15.597 9.162 1.00 1.00 S ATOM 0 H CYS A 19 38.806 -13.394 5.517 1.00 1.00 H new ATOM 0 HA CYS A 19 40.335 -13.917 7.941 1.00 1.00 H new ATOM 0 HB2 CYS A 19 37.851 -13.561 7.959 1.00 1.00 H new ATOM 0 HB3 CYS A 19 37.645 -14.968 6.935 1.00 1.00 H new ATOM 0 HG CYS A 19 38.434 -16.838 8.788 1.00 1.00 H new ATOM 261 N GLU A 20 39.995 -16.098 5.514 1.00 1.00 N ATOM 262 CA GLU A 20 40.490 -17.373 5.009 1.00 1.00 C ATOM 263 C GLU A 20 41.801 -17.170 4.260 1.00 1.00 C ATOM 264 O GLU A 20 42.420 -18.127 3.795 1.00 1.00 O ATOM 265 CB GLU A 20 39.456 -18.003 4.074 1.00 1.00 C ATOM 266 CG GLU A 20 38.065 -17.894 4.702 1.00 1.00 C ATOM 267 CD GLU A 20 38.081 -18.488 6.107 1.00 1.00 C ATOM 268 OE1 GLU A 20 38.504 -17.796 7.018 1.00 1.00 O ATOM 269 OE2 GLU A 20 37.668 -19.627 6.252 1.00 1.00 O ATOM 0 H GLU A 20 39.434 -15.566 4.849 1.00 1.00 H new ATOM 0 HA GLU A 20 40.663 -18.039 5.854 1.00 1.00 H new ATOM 0 HB2 GLU A 20 39.470 -17.500 3.107 1.00 1.00 H new ATOM 0 HB3 GLU A 20 39.704 -19.049 3.893 1.00 1.00 H new ATOM 0 HG2 GLU A 20 37.756 -16.850 4.743 1.00 1.00 H new ATOM 0 HG3 GLU A 20 37.336 -18.418 4.084 1.00 1.00 H new ATOM 276 N TYR A 21 42.216 -15.915 4.147 1.00 1.00 N ATOM 277 CA TYR A 21 43.454 -15.583 3.454 1.00 1.00 C ATOM 278 C TYR A 21 44.594 -16.477 3.927 1.00 1.00 C ATOM 279 O TYR A 21 45.517 -16.778 3.169 1.00 1.00 O ATOM 280 CB TYR A 21 43.810 -14.119 3.713 1.00 1.00 C ATOM 281 CG TYR A 21 44.993 -13.726 2.865 1.00 1.00 C ATOM 282 CD1 TYR A 21 46.288 -14.090 3.254 1.00 1.00 C ATOM 283 CD2 TYR A 21 44.796 -12.994 1.687 1.00 1.00 C ATOM 284 CE1 TYR A 21 47.385 -13.723 2.465 1.00 1.00 C ATOM 285 CE2 TYR A 21 45.892 -12.627 0.899 1.00 1.00 C ATOM 286 CZ TYR A 21 47.187 -12.991 1.288 1.00 1.00 C ATOM 287 OH TYR A 21 48.268 -12.629 0.511 1.00 1.00 O ATOM 0 H TYR A 21 41.715 -15.111 4.526 1.00 1.00 H new ATOM 0 HA TYR A 21 43.307 -15.743 2.386 1.00 1.00 H new ATOM 0 HB2 TYR A 21 42.957 -13.481 3.482 1.00 1.00 H new ATOM 0 HB3 TYR A 21 44.042 -13.972 4.768 1.00 1.00 H new ATOM 0 HD1 TYR A 21 46.441 -14.654 4.162 1.00 1.00 H new ATOM 0 HD2 TYR A 21 43.797 -12.713 1.387 1.00 1.00 H new ATOM 0 HE1 TYR A 21 48.384 -14.005 2.764 1.00 1.00 H new ATOM 0 HE2 TYR A 21 45.739 -12.063 -0.009 1.00 1.00 H new ATOM 0 HH TYR A 21 47.956 -12.126 -0.270 1.00 1.00 H new ATOM 297 N THR A 22 44.528 -16.894 5.185 1.00 1.00 N ATOM 298 CA THR A 22 45.564 -17.749 5.748 1.00 1.00 C ATOM 299 C THR A 22 45.374 -19.194 5.296 1.00 1.00 C ATOM 300 O THR A 22 46.316 -19.986 5.304 1.00 1.00 O ATOM 301 CB THR A 22 45.520 -17.681 7.275 1.00 1.00 C ATOM 302 OG1 THR A 22 44.261 -18.151 7.733 1.00 1.00 O ATOM 303 CG2 THR A 22 45.726 -16.236 7.729 1.00 1.00 C ATOM 0 H THR A 22 43.774 -16.656 5.830 1.00 1.00 H new ATOM 0 HA THR A 22 46.533 -17.396 5.394 1.00 1.00 H new ATOM 0 HB THR A 22 46.312 -18.305 7.690 1.00 1.00 H new ATOM 0 HG1 THR A 22 44.233 -18.109 8.712 1.00 1.00 H new ATOM 0 HG21 THR A 22 45.694 -16.189 8.818 1.00 1.00 H new ATOM 0 HG22 THR A 22 46.694 -15.879 7.378 1.00 1.00 H new ATOM 0 HG23 THR A 22 44.936 -15.609 7.316 1.00 1.00 H new ATOM 311 N ASP A 23 44.149 -19.528 4.906 1.00 1.00 N ATOM 312 CA ASP A 23 43.844 -20.881 4.455 1.00 1.00 C ATOM 313 C ASP A 23 43.770 -20.940 2.931 1.00 1.00 C ATOM 314 O ASP A 23 44.495 -21.704 2.296 1.00 1.00 O ATOM 315 CB ASP A 23 42.512 -21.343 5.050 1.00 1.00 C ATOM 316 CG ASP A 23 42.744 -22.516 5.995 1.00 1.00 C ATOM 317 OD1 ASP A 23 43.421 -23.449 5.595 1.00 1.00 O ATOM 318 OD2 ASP A 23 42.242 -22.464 7.106 1.00 1.00 O ATOM 0 H ASP A 23 43.356 -18.886 4.893 1.00 1.00 H new ATOM 0 HA ASP A 23 44.643 -21.542 4.793 1.00 1.00 H new ATOM 0 HB2 ASP A 23 42.039 -20.521 5.587 1.00 1.00 H new ATOM 0 HB3 ASP A 23 41.830 -21.637 4.252 1.00 1.00 H new ATOM 323 N TRP A 24 42.888 -20.130 2.354 1.00 1.00 N ATOM 324 CA TRP A 24 42.722 -20.097 0.904 1.00 1.00 C ATOM 325 C TRP A 24 44.072 -20.196 0.201 1.00 1.00 C ATOM 326 O TRP A 24 44.216 -20.914 -0.788 1.00 1.00 O ATOM 327 CB TRP A 24 42.024 -18.800 0.488 1.00 1.00 C ATOM 328 CG TRP A 24 42.633 -18.290 -0.779 1.00 1.00 C ATOM 329 CD1 TRP A 24 42.146 -18.518 -2.021 1.00 1.00 C ATOM 330 CD2 TRP A 24 43.827 -17.474 -0.950 1.00 1.00 C ATOM 331 NE1 TRP A 24 42.966 -17.893 -2.943 1.00 1.00 N ATOM 332 CE2 TRP A 24 44.016 -17.236 -2.332 1.00 1.00 C ATOM 333 CE3 TRP A 24 44.756 -16.923 -0.050 1.00 1.00 C ATOM 334 CZ2 TRP A 24 45.089 -16.478 -2.804 1.00 1.00 C ATOM 335 CZ3 TRP A 24 45.836 -16.158 -0.521 1.00 1.00 C ATOM 336 CH2 TRP A 24 46.002 -15.937 -1.896 1.00 1.00 C ATOM 0 H TRP A 24 42.280 -19.490 2.865 1.00 1.00 H new ATOM 0 HA TRP A 24 42.112 -20.951 0.611 1.00 1.00 H new ATOM 0 HB2 TRP A 24 40.958 -18.978 0.346 1.00 1.00 H new ATOM 0 HB3 TRP A 24 42.120 -18.054 1.276 1.00 1.00 H new ATOM 0 HD1 TRP A 24 41.262 -19.093 -2.254 1.00 1.00 H new ATOM 0 HE1 TRP A 24 42.814 -17.915 -3.951 1.00 1.00 H new ATOM 0 HE3 TRP A 24 44.639 -17.089 1.011 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 45.212 -16.311 -3.864 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 46.542 -15.738 0.180 1.00 1.00 H new ATOM 0 HH2 TRP A 24 46.835 -15.349 -2.252 1.00 1.00 H new ATOM 347 N LYS A 25 45.057 -19.469 0.715 1.00 1.00 N ATOM 348 CA LYS A 25 46.390 -19.482 0.124 1.00 1.00 C ATOM 349 C LYS A 25 46.872 -20.914 -0.088 1.00 1.00 C ATOM 350 O LYS A 25 47.531 -21.216 -1.083 1.00 1.00 O ATOM 351 CB LYS A 25 47.372 -18.741 1.032 1.00 1.00 C ATOM 352 CG LYS A 25 48.607 -18.339 0.225 1.00 1.00 C ATOM 353 CD LYS A 25 49.709 -17.870 1.176 1.00 1.00 C ATOM 354 CE LYS A 25 50.576 -19.064 1.581 1.00 1.00 C ATOM 355 NZ LYS A 25 51.206 -18.795 2.904 1.00 1.00 N ATOM 0 H LYS A 25 44.960 -18.868 1.533 1.00 1.00 H new ATOM 0 HA LYS A 25 46.341 -18.982 -0.843 1.00 1.00 H new ATOM 0 HB2 LYS A 25 46.896 -17.856 1.455 1.00 1.00 H new ATOM 0 HB3 LYS A 25 47.662 -19.377 1.868 1.00 1.00 H new ATOM 0 HG2 LYS A 25 48.958 -19.184 -0.367 1.00 1.00 H new ATOM 0 HG3 LYS A 25 48.353 -17.543 -0.475 1.00 1.00 H new ATOM 0 HD2 LYS A 25 50.322 -17.109 0.692 1.00 1.00 H new ATOM 0 HD3 LYS A 25 49.269 -17.410 2.061 1.00 1.00 H new ATOM 0 HE2 LYS A 25 49.968 -19.967 1.633 1.00 1.00 H new ATOM 0 HE3 LYS A 25 51.345 -19.240 0.829 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 51.795 -19.607 3.179 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 51.799 -17.943 2.839 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 50.464 -18.648 3.618 1.00 1.00 H new ATOM 369 N SER A 26 46.542 -21.789 0.855 1.00 1.00 N ATOM 370 CA SER A 26 46.951 -23.186 0.763 1.00 1.00 C ATOM 371 C SER A 26 45.820 -24.047 0.210 1.00 1.00 C ATOM 372 O SER A 26 46.047 -24.925 -0.622 1.00 1.00 O ATOM 373 CB SER A 26 47.357 -23.702 2.144 1.00 1.00 C ATOM 374 OG SER A 26 48.527 -23.017 2.575 1.00 1.00 O ATOM 0 H SER A 26 45.997 -21.559 1.686 1.00 1.00 H new ATOM 0 HA SER A 26 47.802 -23.249 0.084 1.00 1.00 H new ATOM 0 HB2 SER A 26 46.547 -23.546 2.856 1.00 1.00 H new ATOM 0 HB3 SER A 26 47.544 -24.775 2.104 1.00 1.00 H new ATOM 0 HG SER A 26 48.790 -23.344 3.461 1.00 1.00 H new ATOM 380 N SER A 27 44.601 -23.793 0.679 1.00 1.00 N ATOM 381 CA SER A 27 43.443 -24.558 0.227 1.00 1.00 C ATOM 382 C SER A 27 42.620 -23.755 -0.776 1.00 1.00 C ATOM 383 O SER A 27 41.399 -23.661 -0.657 1.00 1.00 O ATOM 384 CB SER A 27 42.567 -24.933 1.421 1.00 1.00 C ATOM 385 OG SER A 27 43.370 -25.559 2.414 1.00 1.00 O ATOM 0 H SER A 27 44.391 -23.069 1.366 1.00 1.00 H new ATOM 0 HA SER A 27 43.802 -25.464 -0.261 1.00 1.00 H new ATOM 0 HB2 SER A 27 42.090 -24.043 1.831 1.00 1.00 H new ATOM 0 HB3 SER A 27 41.769 -25.605 1.105 1.00 1.00 H new ATOM 0 HG SER A 27 42.812 -25.800 3.183 1.00 1.00 H new ATOM 391 N GLY A 28 43.297 -23.184 -1.767 1.00 1.00 N ATOM 392 CA GLY A 28 42.618 -22.397 -2.790 1.00 1.00 C ATOM 393 C GLY A 28 43.161 -22.732 -4.174 1.00 1.00 C ATOM 394 O GLY A 28 42.764 -22.130 -5.171 1.00 1.00 O ATOM 0 H GLY A 28 44.308 -23.251 -1.883 1.00 1.00 H new ATOM 0 HA2 GLY A 28 41.547 -22.594 -2.756 1.00 1.00 H new ATOM 0 HA3 GLY A 28 42.753 -21.334 -2.588 1.00 1.00 H new ATOM 398 N ALA A 29 44.070 -23.701 -4.224 1.00 1.00 N ATOM 399 CA ALA A 29 44.667 -24.119 -5.488 1.00 1.00 C ATOM 400 C ALA A 29 44.133 -25.487 -5.899 1.00 1.00 C ATOM 401 O ALA A 29 44.851 -26.291 -6.495 1.00 1.00 O ATOM 402 CB ALA A 29 46.188 -24.187 -5.347 1.00 1.00 C ATOM 0 H ALA A 29 44.408 -24.210 -3.407 1.00 1.00 H new ATOM 0 HA ALA A 29 44.405 -23.390 -6.255 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.628 -24.500 -6.294 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.573 -23.204 -5.075 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.450 -24.906 -4.571 1.00 1.00 H new ATOM 408 N LEU A 30 42.872 -25.744 -5.576 1.00 1.00 N ATOM 409 CA LEU A 30 42.255 -27.021 -5.917 1.00 1.00 C ATOM 410 C LEU A 30 40.761 -27.011 -5.597 1.00 1.00 C ATOM 411 O LEU A 30 39.975 -27.699 -6.247 1.00 1.00 O ATOM 412 CB LEU A 30 42.938 -28.154 -5.147 1.00 1.00 C ATOM 413 CG LEU A 30 42.858 -27.875 -3.645 1.00 1.00 C ATOM 414 CD1 LEU A 30 41.903 -28.874 -2.989 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.250 -28.021 -3.026 1.00 1.00 C ATOM 0 H LEU A 30 42.261 -25.093 -5.083 1.00 1.00 H new ATOM 0 HA LEU A 30 42.378 -27.182 -6.988 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.457 -29.105 -5.377 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.980 -28.241 -5.456 1.00 1.00 H new ATOM 0 HG LEU A 30 42.490 -26.862 -3.483 1.00 1.00 H new ATOM 0 HD11 LEU A 30 41.847 -28.675 -1.919 1.00 1.00 H new ATOM 0 HD12 LEU A 30 40.911 -28.773 -3.430 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.270 -29.888 -3.150 1.00 1.00 H new ATOM 0 HD21 LEU A 30 44.195 -27.822 -1.956 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.616 -29.035 -3.189 1.00 1.00 H new ATOM 0 HD23 LEU A 30 44.932 -27.310 -3.492 1.00 1.00 H new ATOM 446 N PRO A 32 38.717 -24.328 -5.839 1.00 1.00 N ATOM 447 CA PRO A 32 37.970 -23.496 -6.831 1.00 1.00 C ATOM 448 C PRO A 32 37.466 -24.324 -8.008 1.00 1.00 C ATOM 449 O PRO A 32 36.532 -23.926 -8.705 1.00 1.00 O ATOM 450 CB PRO A 32 38.989 -22.452 -7.303 1.00 1.00 C ATOM 451 CG PRO A 32 40.082 -22.461 -6.288 1.00 1.00 C ATOM 452 CD PRO A 32 40.108 -23.865 -5.691 1.00 1.00 C ATOM 0 HA PRO A 32 37.080 -23.049 -6.387 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.373 -22.700 -8.293 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.532 -21.465 -7.376 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.040 -22.217 -6.747 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.900 -21.714 -5.515 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.805 -24.514 -6.221 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.417 -23.851 -4.646 1.00 1.00 H new ATOM 460 N ALA A 33 38.092 -25.476 -8.227 1.00 1.00 N ATOM 461 CA ALA A 33 37.700 -26.347 -9.326 1.00 1.00 C ATOM 462 C ALA A 33 36.254 -26.800 -9.166 1.00 1.00 C ATOM 463 O ALA A 33 35.380 -26.395 -9.931 1.00 1.00 O ATOM 464 CB ALA A 33 38.620 -27.568 -9.380 1.00 1.00 C ATOM 0 H ALA A 33 38.867 -25.825 -7.662 1.00 1.00 H new ATOM 0 HA ALA A 33 37.788 -25.786 -10.256 1.00 1.00 H new ATOM 0 HB1 ALA A 33 38.319 -28.214 -10.205 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.649 -27.242 -9.531 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.548 -28.120 -8.443 1.00 1.00 H new ATOM 470 N ILE A 34 36.006 -27.641 -8.166 1.00 1.00 N ATOM 471 CA ILE A 34 34.657 -28.133 -7.924 1.00 1.00 C ATOM 472 C ILE A 34 33.707 -26.966 -7.692 1.00 1.00 C ATOM 473 O ILE A 34 32.628 -26.907 -8.278 1.00 1.00 O ATOM 474 CB ILE A 34 34.642 -29.062 -6.708 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.045 -30.472 -7.147 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.234 -29.098 -6.103 1.00 1.00 C ATOM 477 CD1 ILE A 34 35.295 -31.339 -5.914 1.00 1.00 C ATOM 0 H ILE A 34 36.712 -27.991 -7.519 1.00 1.00 H new ATOM 0 HA ILE A 34 34.328 -28.691 -8.801 1.00 1.00 H new ATOM 0 HB ILE A 34 35.345 -28.694 -5.960 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.259 -30.912 -7.760 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.943 -30.430 -7.763 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.227 -29.760 -5.237 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.945 -28.094 -5.794 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.528 -29.466 -6.847 1.00 1.00 H new ATOM 0 HD11 ILE A 34 35.582 -32.343 -6.227 1.00 1.00 H new ATOM 0 HD12 ILE A 34 36.096 -30.902 -5.318 1.00 1.00 H new ATOM 0 HD13 ILE A 34 34.385 -31.392 -5.316 1.00 1.00 H new ATOM 489 N TYR A 35 34.119 -26.039 -6.836 1.00 1.00 N ATOM 490 CA TYR A 35 33.297 -24.875 -6.539 1.00 1.00 C ATOM 491 C TYR A 35 32.680 -24.329 -7.819 1.00 1.00 C ATOM 492 O TYR A 35 31.461 -24.200 -7.927 1.00 1.00 O ATOM 493 CB TYR A 35 34.147 -23.792 -5.876 1.00 1.00 C ATOM 494 CG TYR A 35 33.614 -23.510 -4.492 1.00 1.00 C ATOM 495 CD1 TYR A 35 33.979 -24.334 -3.420 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.752 -22.427 -4.281 1.00 1.00 C ATOM 497 CE1 TYR A 35 33.483 -24.073 -2.137 1.00 1.00 C ATOM 498 CE2 TYR A 35 32.256 -22.167 -2.997 1.00 1.00 C ATOM 499 CZ TYR A 35 32.622 -22.990 -1.926 1.00 1.00 C ATOM 500 OH TYR A 35 32.133 -22.734 -0.661 1.00 1.00 O ATOM 0 H TYR A 35 35.010 -26.070 -6.340 1.00 1.00 H new ATOM 0 HA TYR A 35 32.500 -25.173 -5.858 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.186 -24.115 -5.818 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.129 -22.882 -6.476 1.00 1.00 H new ATOM 0 HD1 TYR A 35 34.643 -25.170 -3.583 1.00 1.00 H new ATOM 0 HD2 TYR A 35 32.470 -21.792 -5.108 1.00 1.00 H new ATOM 0 HE1 TYR A 35 33.765 -24.708 -1.310 1.00 1.00 H new ATOM 0 HE2 TYR A 35 31.591 -21.332 -2.834 1.00 1.00 H new ATOM 0 HH TYR A 35 31.551 -21.946 -0.689 1.00 1.00 H new ATOM 510 N MET A 36 33.530 -24.015 -8.792 1.00 1.00 N ATOM 511 CA MET A 36 33.057 -23.491 -10.065 1.00 1.00 C ATOM 512 C MET A 36 32.192 -24.524 -10.775 1.00 1.00 C ATOM 513 O MET A 36 31.075 -24.229 -11.197 1.00 1.00 O ATOM 514 CB MET A 36 34.245 -23.122 -10.954 1.00 1.00 C ATOM 515 CG MET A 36 34.584 -21.642 -10.766 1.00 1.00 C ATOM 516 SD MET A 36 33.286 -20.626 -11.511 1.00 1.00 S ATOM 517 CE MET A 36 32.856 -19.681 -10.029 1.00 1.00 C ATOM 0 H MET A 36 34.543 -24.114 -8.723 1.00 1.00 H new ATOM 0 HA MET A 36 32.460 -22.600 -9.871 1.00 1.00 H new ATOM 0 HB2 MET A 36 35.108 -23.738 -10.701 1.00 1.00 H new ATOM 0 HB3 MET A 36 34.007 -23.321 -11.999 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.677 -21.411 -9.705 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.546 -21.417 -11.227 1.00 1.00 H new ATOM 0 HE1 MET A 36 31.988 -19.055 -10.236 1.00 1.00 H new ATOM 0 HE2 MET A 36 32.623 -20.367 -9.215 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.698 -19.051 -9.742 1.00 1.00 H new ATOM 527 N LEU A 37 32.717 -25.738 -10.899 1.00 1.00 N ATOM 528 CA LEU A 37 31.986 -26.813 -11.559 1.00 1.00 C ATOM 529 C LEU A 37 30.573 -26.918 -10.996 1.00 1.00 C ATOM 530 O LEU A 37 29.617 -27.148 -11.736 1.00 1.00 O ATOM 531 CB LEU A 37 32.718 -28.141 -11.360 1.00 1.00 C ATOM 532 CG LEU A 37 32.227 -29.156 -12.395 1.00 1.00 C ATOM 533 CD1 LEU A 37 33.110 -29.082 -13.641 1.00 1.00 C ATOM 534 CD2 LEU A 37 32.301 -30.564 -11.801 1.00 1.00 C ATOM 0 H LEU A 37 33.640 -26.001 -10.554 1.00 1.00 H new ATOM 0 HA LEU A 37 31.926 -26.589 -12.624 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.793 -27.994 -11.461 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.541 -28.518 -10.353 1.00 1.00 H new ATOM 0 HG LEU A 37 31.196 -28.929 -12.667 1.00 1.00 H new ATOM 0 HD11 LEU A 37 32.760 -29.805 -14.378 1.00 1.00 H new ATOM 0 HD12 LEU A 37 33.059 -28.079 -14.064 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.141 -29.310 -13.370 1.00 1.00 H new ATOM 0 HD21 LEU A 37 31.952 -31.288 -12.537 1.00 1.00 H new ATOM 0 HD22 LEU A 37 33.332 -30.791 -11.530 1.00 1.00 H new ATOM 0 HD23 LEU A 37 31.672 -30.618 -10.912 1.00 1.00 H new ATOM 546 N VAL A 38 30.451 -26.754 -9.683 1.00 1.00 N ATOM 547 CA VAL A 38 29.151 -26.837 -9.025 1.00 1.00 C ATOM 548 C VAL A 38 28.410 -25.505 -9.110 1.00 1.00 C ATOM 549 O VAL A 38 27.189 -25.456 -8.961 1.00 1.00 O ATOM 550 CB VAL A 38 29.336 -27.224 -7.557 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.042 -26.950 -6.789 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.678 -28.713 -7.464 1.00 1.00 C ATOM 0 H VAL A 38 31.232 -26.564 -9.055 1.00 1.00 H new ATOM 0 HA VAL A 38 28.559 -27.597 -9.535 1.00 1.00 H new ATOM 0 HB VAL A 38 30.145 -26.636 -7.125 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.174 -27.226 -5.743 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.796 -25.890 -6.856 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.232 -27.538 -7.220 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.810 -28.991 -6.418 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.868 -29.300 -7.896 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.600 -28.909 -8.011 1.00 1.00 H new ATOM 562 N PHE A 39 29.151 -24.428 -9.348 1.00 1.00 N ATOM 563 CA PHE A 39 28.543 -23.106 -9.444 1.00 1.00 C ATOM 564 C PHE A 39 27.866 -22.919 -10.799 1.00 1.00 C ATOM 565 O PHE A 39 26.662 -22.672 -10.872 1.00 1.00 O ATOM 566 CB PHE A 39 29.605 -22.022 -9.252 1.00 1.00 C ATOM 567 CG PHE A 39 28.931 -20.689 -9.031 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.408 -20.371 -7.772 1.00 1.00 C ATOM 569 CD2 PHE A 39 28.830 -19.771 -10.084 1.00 1.00 C ATOM 570 CE1 PHE A 39 27.784 -19.134 -7.566 1.00 1.00 C ATOM 571 CE2 PHE A 39 28.207 -18.536 -9.878 1.00 1.00 C ATOM 572 CZ PHE A 39 27.684 -18.217 -8.619 1.00 1.00 C ATOM 0 H PHE A 39 30.163 -24.443 -9.477 1.00 1.00 H new ATOM 0 HA PHE A 39 27.791 -23.021 -8.660 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.239 -22.266 -8.400 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.252 -21.973 -10.128 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.486 -21.079 -6.960 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.233 -20.017 -11.055 1.00 1.00 H new ATOM 0 HE1 PHE A 39 27.380 -18.888 -6.595 1.00 1.00 H new ATOM 0 HE2 PHE A 39 28.129 -17.828 -10.690 1.00 1.00 H new ATOM 0 HZ PHE A 39 27.203 -17.263 -8.460 1.00 1.00 H new ATOM 582 N LEU A 40 28.647 -23.033 -11.868 1.00 1.00 N ATOM 583 CA LEU A 40 28.109 -22.868 -13.213 1.00 1.00 C ATOM 584 C LEU A 40 27.106 -23.968 -13.539 1.00 1.00 C ATOM 585 O LEU A 40 26.414 -23.905 -14.553 1.00 1.00 O ATOM 586 CB LEU A 40 29.244 -22.878 -14.244 1.00 1.00 C ATOM 587 CG LEU A 40 30.052 -24.172 -14.122 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.654 -25.133 -15.244 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.544 -23.849 -14.239 1.00 1.00 C ATOM 0 H LEU A 40 29.646 -23.237 -11.830 1.00 1.00 H new ATOM 0 HA LEU A 40 27.594 -21.908 -13.254 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.833 -22.790 -15.250 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.895 -22.017 -14.089 1.00 1.00 H new ATOM 0 HG LEU A 40 29.850 -24.637 -13.157 1.00 1.00 H new ATOM 0 HD11 LEU A 40 30.230 -26.054 -15.156 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.591 -25.361 -15.167 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.857 -24.669 -16.209 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.123 -24.768 -14.153 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.741 -23.385 -15.206 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.831 -23.163 -13.442 1.00 1.00 H new ATOM 601 N LEU A 41 27.023 -24.969 -12.670 1.00 1.00 N ATOM 602 CA LEU A 41 26.084 -26.065 -12.879 1.00 1.00 C ATOM 603 C LEU A 41 24.698 -25.653 -12.406 1.00 1.00 C ATOM 604 O LEU A 41 23.741 -25.645 -13.180 1.00 1.00 O ATOM 605 CB LEU A 41 26.534 -27.303 -12.104 1.00 1.00 C ATOM 606 CG LEU A 41 27.078 -28.350 -13.078 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.805 -29.445 -12.296 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.918 -28.971 -13.863 1.00 1.00 C ATOM 0 H LEU A 41 27.587 -25.045 -11.824 1.00 1.00 H new ATOM 0 HA LEU A 41 26.054 -26.300 -13.943 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.302 -27.032 -11.380 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.697 -27.716 -11.541 1.00 1.00 H new ATOM 0 HG LEU A 41 27.772 -27.874 -13.770 1.00 1.00 H new ATOM 0 HD11 LEU A 41 28.193 -30.191 -12.990 1.00 1.00 H new ATOM 0 HD12 LEU A 41 28.631 -29.005 -11.737 1.00 1.00 H new ATOM 0 HD13 LEU A 41 27.110 -29.920 -11.603 1.00 1.00 H new ATOM 0 HD21 LEU A 41 26.306 -29.717 -14.557 1.00 1.00 H new ATOM 0 HD22 LEU A 41 25.223 -29.446 -13.171 1.00 1.00 H new ATOM 0 HD23 LEU A 41 25.398 -28.192 -14.421 1.00 1.00 H new ATOM 620 N GLY A 42 24.603 -25.305 -11.128 1.00 1.00 N ATOM 621 CA GLY A 42 23.332 -24.884 -10.556 1.00 1.00 C ATOM 622 C GLY A 42 22.902 -23.535 -11.122 1.00 1.00 C ATOM 623 O GLY A 42 21.807 -23.398 -11.660 1.00 1.00 O ATOM 0 H GLY A 42 25.385 -25.306 -10.473 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.568 -25.632 -10.767 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.421 -24.817 -9.472 1.00 1.00 H new ATOM 627 N THR A 43 23.773 -22.539 -11.005 1.00 1.00 N ATOM 628 CA THR A 43 23.464 -21.207 -11.513 1.00 1.00 C ATOM 629 C THR A 43 22.915 -21.285 -12.935 1.00 1.00 C ATOM 630 O THR A 43 22.387 -20.304 -13.459 1.00 1.00 O ATOM 631 CB THR A 43 24.721 -20.338 -11.496 1.00 1.00 C ATOM 632 OG1 THR A 43 25.032 -19.984 -10.156 1.00 1.00 O ATOM 633 CG2 THR A 43 24.481 -19.071 -12.319 1.00 1.00 C ATOM 0 H THR A 43 24.690 -22.626 -10.567 1.00 1.00 H new ATOM 0 HA THR A 43 22.705 -20.762 -10.869 1.00 1.00 H new ATOM 0 HB THR A 43 25.553 -20.895 -11.927 1.00 1.00 H new ATOM 0 HG1 THR A 43 25.913 -19.556 -10.127 1.00 1.00 H new ATOM 0 HG21 THR A 43 25.379 -18.453 -12.305 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.244 -19.344 -13.347 1.00 1.00 H new ATOM 0 HG23 THR A 43 23.649 -18.512 -11.892 1.00 1.00 H new ATOM 641 N THR A 44 23.046 -22.456 -13.551 1.00 1.00 N ATOM 642 CA THR A 44 22.562 -22.657 -14.913 1.00 1.00 C ATOM 643 C THR A 44 21.343 -23.574 -14.915 1.00 1.00 C ATOM 644 O THR A 44 20.504 -23.502 -15.813 1.00 1.00 O ATOM 645 CB THR A 44 23.671 -23.277 -15.764 1.00 1.00 C ATOM 646 OG1 THR A 44 24.615 -22.274 -16.112 1.00 1.00 O ATOM 647 CG2 THR A 44 23.068 -23.875 -17.035 1.00 1.00 C ATOM 0 H THR A 44 23.481 -23.277 -13.131 1.00 1.00 H new ATOM 0 HA THR A 44 22.276 -21.692 -15.330 1.00 1.00 H new ATOM 0 HB THR A 44 24.168 -24.064 -15.196 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.480 -22.483 -15.702 1.00 1.00 H new ATOM 0 HG21 THR A 44 23.860 -24.316 -17.640 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.344 -24.645 -16.767 1.00 1.00 H new ATOM 0 HG23 THR A 44 22.570 -23.091 -17.605 1.00 1.00 H new ATOM 655 N GLY A 45 21.257 -24.433 -13.903 1.00 1.00 N ATOM 656 CA GLY A 45 20.141 -25.367 -13.789 1.00 1.00 C ATOM 657 C GLY A 45 19.301 -25.060 -12.553 1.00 1.00 C ATOM 658 O GLY A 45 18.517 -25.894 -12.100 1.00 1.00 O ATOM 0 H GLY A 45 21.944 -24.502 -13.152 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.518 -25.307 -14.681 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.520 -26.388 -13.733 1.00 1.00 H new ATOM 662 N ASN A 46 19.474 -23.860 -12.013 1.00 1.00 N ATOM 663 CA ASN A 46 18.730 -23.449 -10.828 1.00 1.00 C ATOM 664 C ASN A 46 18.296 -21.992 -10.953 1.00 1.00 C ATOM 665 O ASN A 46 17.144 -21.652 -10.681 1.00 1.00 O ATOM 666 CB ASN A 46 19.598 -23.617 -9.578 1.00 1.00 C ATOM 667 CG ASN A 46 19.898 -22.253 -8.966 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.843 -21.513 -9.477 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 19.252 -21.851 -7.998 1.00 1.00 N flip ATOM 0 H ASN A 46 20.119 -23.157 -12.374 1.00 1.00 H new ATOM 0 HA ASN A 46 17.845 -24.079 -10.741 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.085 -24.247 -8.851 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.529 -24.122 -9.836 1.00 1.00 H new ATOM 0 HD21 ASN A 46 18.514 -22.432 -7.601 1.00 1.00 H new ATOM 0 HD22 ASN A 46 19.455 -20.937 -7.593 1.00 1.00 H new ATOM 676 N GLY A 47 19.225 -21.138 -11.366 1.00 1.00 N ATOM 677 CA GLY A 47 18.928 -19.719 -11.525 1.00 1.00 C ATOM 678 C GLY A 47 17.954 -19.494 -12.676 1.00 1.00 C ATOM 679 O GLY A 47 16.938 -18.817 -12.519 1.00 1.00 O ATOM 0 H GLY A 47 20.184 -21.400 -11.595 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.503 -19.326 -10.601 1.00 1.00 H new ATOM 0 HA3 GLY A 47 19.850 -19.169 -11.711 1.00 1.00 H new ATOM 683 N LEU A 48 18.271 -20.066 -13.833 1.00 1.00 N ATOM 684 CA LEU A 48 17.417 -19.921 -15.005 1.00 1.00 C ATOM 685 C LEU A 48 15.959 -20.182 -14.638 1.00 1.00 C ATOM 686 O LEU A 48 15.083 -19.363 -14.917 1.00 1.00 O ATOM 687 CB LEU A 48 17.859 -20.902 -16.097 1.00 1.00 C ATOM 688 CG LEU A 48 17.073 -20.642 -17.390 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.405 -19.251 -17.942 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.450 -21.700 -18.430 1.00 1.00 C ATOM 0 H LEU A 48 19.107 -20.630 -13.983 1.00 1.00 H new ATOM 0 HA LEU A 48 17.508 -18.901 -15.377 1.00 1.00 H new ATOM 0 HB2 LEU A 48 18.927 -20.793 -16.284 1.00 1.00 H new ATOM 0 HB3 LEU A 48 17.697 -21.927 -15.763 1.00 1.00 H new ATOM 0 HG LEU A 48 16.006 -20.693 -17.174 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.841 -19.079 -18.859 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.138 -18.494 -17.205 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.472 -19.189 -18.155 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.894 -21.520 -19.350 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.519 -21.644 -18.635 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.205 -22.691 -18.047 1.00 1.00 H new ATOM 702 N VAL A 49 15.707 -21.325 -14.008 1.00 1.00 N ATOM 703 CA VAL A 49 14.351 -21.677 -13.607 1.00 1.00 C ATOM 704 C VAL A 49 13.795 -20.639 -12.639 1.00 1.00 C ATOM 705 O VAL A 49 12.877 -19.891 -12.974 1.00 1.00 O ATOM 706 CB VAL A 49 14.341 -23.053 -12.941 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.081 -23.199 -12.086 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.351 -24.139 -14.019 1.00 1.00 C ATOM 0 H VAL A 49 16.417 -22.017 -13.766 1.00 1.00 H new ATOM 0 HA VAL A 49 13.724 -21.702 -14.498 1.00 1.00 H new ATOM 0 HB VAL A 49 15.223 -23.156 -12.309 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.075 -24.180 -11.612 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.070 -22.425 -11.319 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.199 -23.096 -12.718 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.344 -25.121 -13.546 1.00 1.00 H new ATOM 0 HG22 VAL A 49 13.468 -24.034 -14.650 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.248 -24.037 -14.630 1.00 1.00 H new ATOM 718 N LEU A 50 14.358 -20.599 -11.436 1.00 1.00 N ATOM 719 CA LEU A 50 13.912 -19.646 -10.427 1.00 1.00 C ATOM 720 C LEU A 50 13.844 -18.242 -11.015 1.00 1.00 C ATOM 721 O LEU A 50 13.094 -17.394 -10.533 1.00 1.00 O ATOM 722 CB LEU A 50 14.874 -19.658 -9.236 1.00 1.00 C ATOM 723 CG LEU A 50 14.914 -21.058 -8.615 1.00 1.00 C ATOM 724 CD1 LEU A 50 15.949 -21.087 -7.489 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.538 -21.419 -8.044 1.00 1.00 C ATOM 0 H LEU A 50 15.118 -21.210 -11.138 1.00 1.00 H new ATOM 0 HA LEU A 50 12.917 -19.937 -10.091 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.873 -19.366 -9.561 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.554 -18.929 -8.491 1.00 1.00 H new ATOM 0 HG LEU A 50 15.185 -21.780 -9.385 1.00 1.00 H new ATOM 0 HD11 LEU A 50 15.978 -22.083 -7.047 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.931 -20.840 -7.891 1.00 1.00 H new ATOM 0 HD13 LEU A 50 15.676 -20.359 -6.725 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.576 -22.416 -7.605 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.261 -20.695 -7.278 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.797 -21.403 -8.843 1.00 1.00 H new ATOM 737 N TRP A 51 14.630 -18.004 -12.059 1.00 1.00 N ATOM 738 CA TRP A 51 14.649 -16.698 -12.707 1.00 1.00 C ATOM 739 C TRP A 51 13.457 -16.552 -13.647 1.00 1.00 C ATOM 740 O TRP A 51 12.829 -15.495 -13.710 1.00 1.00 O ATOM 741 CB TRP A 51 15.948 -16.527 -13.495 1.00 1.00 C ATOM 742 CG TRP A 51 15.886 -15.262 -14.288 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.300 -14.051 -13.851 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.392 -15.060 -15.644 1.00 1.00 C ATOM 745 NE1 TRP A 51 16.091 -13.119 -14.851 1.00 1.00 N ATOM 746 CE2 TRP A 51 15.533 -13.692 -15.976 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.839 -15.923 -16.608 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.141 -13.197 -17.220 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.442 -15.427 -17.861 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.593 -14.068 -18.166 1.00 1.00 C ATOM 0 H TRP A 51 15.258 -18.693 -12.472 1.00 1.00 H new ATOM 0 HA TRP A 51 14.587 -15.928 -11.938 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.798 -16.501 -12.814 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.098 -17.378 -14.159 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.725 -13.845 -12.879 1.00 1.00 H new ATOM 0 HE1 TRP A 51 16.321 -12.129 -14.767 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.719 -16.973 -16.383 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.260 -12.149 -17.450 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.018 -16.098 -18.594 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.286 -13.694 -19.131 1.00 1.00 H new ATOM 761 N THR A 52 13.150 -17.621 -14.374 1.00 1.00 N ATOM 762 CA THR A 52 12.030 -17.602 -15.308 1.00 1.00 C ATOM 763 C THR A 52 10.707 -17.543 -14.551 1.00 1.00 C ATOM 764 O THR A 52 9.845 -16.717 -14.852 1.00 1.00 O ATOM 765 CB THR A 52 12.064 -18.854 -16.189 1.00 1.00 C ATOM 766 OG1 THR A 52 12.975 -18.652 -17.260 1.00 1.00 O ATOM 767 CG2 THR A 52 10.667 -19.128 -16.749 1.00 1.00 C ATOM 0 H THR A 52 13.657 -18.505 -14.335 1.00 1.00 H new ATOM 0 HA THR A 52 12.116 -16.716 -15.936 1.00 1.00 H new ATOM 0 HB THR A 52 12.386 -19.708 -15.593 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.304 -17.729 -17.240 1.00 1.00 H new ATOM 0 HG21 THR A 52 10.695 -20.020 -17.376 1.00 1.00 H new ATOM 0 HG22 THR A 52 9.969 -19.284 -15.926 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.340 -18.276 -17.345 1.00 1.00 H new ATOM 775 N VAL A 53 10.553 -18.426 -13.570 1.00 1.00 N ATOM 776 CA VAL A 53 9.329 -18.466 -12.778 1.00 1.00 C ATOM 777 C VAL A 53 9.035 -17.094 -12.180 1.00 1.00 C ATOM 778 O VAL A 53 7.902 -16.616 -12.228 1.00 1.00 O ATOM 779 CB VAL A 53 9.465 -19.496 -11.657 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.325 -19.313 -10.653 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.399 -20.905 -12.249 1.00 1.00 C ATOM 0 H VAL A 53 11.254 -19.118 -13.306 1.00 1.00 H new ATOM 0 HA VAL A 53 8.504 -18.750 -13.431 1.00 1.00 H new ATOM 0 HB VAL A 53 10.421 -19.357 -11.151 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.423 -20.048 -9.854 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.370 -18.309 -10.230 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.369 -19.451 -11.158 1.00 1.00 H new ATOM 0 HG21 VAL A 53 9.496 -21.640 -11.450 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.443 -21.043 -12.755 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.211 -21.037 -12.964 1.00 1.00 H new ATOM 791 N PHE A 54 10.060 -16.465 -11.618 1.00 1.00 N ATOM 792 CA PHE A 54 9.895 -15.149 -11.016 1.00 1.00 C ATOM 793 C PHE A 54 9.301 -14.172 -12.027 1.00 1.00 C ATOM 794 O PHE A 54 8.723 -13.151 -11.654 1.00 1.00 O ATOM 795 CB PHE A 54 11.245 -14.621 -10.531 1.00 1.00 C ATOM 796 CG PHE A 54 11.212 -14.460 -9.029 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.671 -13.300 -8.463 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.721 -15.470 -8.206 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.640 -13.150 -7.070 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.690 -15.321 -6.813 1.00 1.00 C ATOM 801 CZ PHE A 54 11.149 -14.160 -6.246 1.00 1.00 C ATOM 0 H PHE A 54 11.007 -16.841 -11.567 1.00 1.00 H new ATOM 0 HA PHE A 54 9.216 -15.241 -10.168 1.00 1.00 H new ATOM 0 HB2 PHE A 54 12.041 -15.309 -10.816 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.465 -13.665 -11.005 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.278 -12.521 -9.099 1.00 1.00 H new ATOM 0 HD2 PHE A 54 12.138 -16.365 -8.644 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.223 -12.255 -6.632 1.00 1.00 H new ATOM 0 HE2 PHE A 54 12.083 -16.101 -6.177 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.125 -14.044 -5.172 1.00 1.00 H new ATOM 811 N ARG A 55 9.451 -14.493 -13.308 1.00 1.00 N ATOM 812 CA ARG A 55 8.927 -13.638 -14.367 1.00 1.00 C ATOM 813 C ARG A 55 7.568 -14.141 -14.843 1.00 1.00 C ATOM 814 O ARG A 55 6.914 -13.499 -15.665 1.00 1.00 O ATOM 815 CB ARG A 55 9.904 -13.610 -15.545 1.00 1.00 C ATOM 816 CG ARG A 55 10.923 -12.488 -15.337 1.00 1.00 C ATOM 817 CD ARG A 55 12.202 -12.809 -16.112 1.00 1.00 C ATOM 818 NE ARG A 55 11.895 -13.636 -17.273 1.00 1.00 N ATOM 819 CZ ARG A 55 11.421 -13.099 -18.393 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.224 -11.811 -18.467 1.00 1.00 N ATOM 821 NH2 ARG A 55 11.150 -13.861 -19.418 1.00 1.00 N ATOM 0 H ARG A 55 9.928 -15.333 -13.636 1.00 1.00 H new ATOM 0 HA ARG A 55 8.807 -12.631 -13.968 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.415 -14.569 -15.630 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.361 -13.455 -16.477 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.508 -11.539 -15.676 1.00 1.00 H new ATOM 0 HG3 ARG A 55 11.146 -12.377 -14.276 1.00 1.00 H new ATOM 0 HD2 ARG A 55 12.683 -11.885 -16.432 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.908 -13.328 -15.464 1.00 1.00 H new ATOM 0 HE ARG A 55 12.046 -14.644 -17.225 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.434 -11.216 -17.665 1.00 1.00 H new ATOM 0 HH12 ARG A 55 10.860 -11.399 -19.326 1.00 1.00 H new ATOM 0 HH21 ARG A 55 11.302 -14.868 -19.359 1.00 1.00 H new ATOM 0 HH22 ARG A 55 10.786 -13.449 -20.277 1.00 1.00 H new ATOM 835 N LYS A 56 7.152 -15.291 -14.320 1.00 1.00 N ATOM 836 CA LYS A 56 5.867 -15.877 -14.694 1.00 1.00 C ATOM 837 C LYS A 56 4.910 -15.854 -13.506 1.00 1.00 C ATOM 838 O LYS A 56 3.695 -15.950 -13.673 1.00 1.00 O ATOM 839 CB LYS A 56 6.076 -17.316 -15.196 1.00 1.00 C ATOM 840 CG LYS A 56 5.771 -18.334 -14.080 1.00 1.00 C ATOM 841 CD LYS A 56 6.246 -19.735 -14.495 1.00 1.00 C ATOM 842 CE LYS A 56 5.151 -20.426 -15.308 1.00 1.00 C ATOM 843 NZ LYS A 56 4.022 -20.794 -14.408 1.00 1.00 N ATOM 0 H LYS A 56 7.683 -15.834 -13.639 1.00 1.00 H new ATOM 0 HA LYS A 56 5.426 -15.288 -15.498 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.430 -17.505 -16.053 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.103 -17.441 -15.538 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.267 -18.032 -13.157 1.00 1.00 H new ATOM 0 HG3 LYS A 56 4.700 -18.351 -13.876 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.159 -19.661 -15.085 1.00 1.00 H new ATOM 0 HD3 LYS A 56 6.485 -20.326 -13.611 1.00 1.00 H new ATOM 0 HE2 LYS A 56 4.799 -19.765 -16.099 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.550 -21.318 -15.792 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 3.510 -21.606 -14.808 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 4.394 -21.047 -13.470 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 3.373 -19.986 -14.317 1.00 1.00 H new ATOM 857 N LYS A 57 5.469 -15.724 -12.308 1.00 1.00 N ATOM 858 CA LYS A 57 4.657 -15.686 -11.098 1.00 1.00 C ATOM 859 C LYS A 57 4.469 -14.246 -10.629 1.00 1.00 C ATOM 860 O LYS A 57 3.514 -13.933 -9.920 1.00 1.00 O ATOM 861 CB LYS A 57 5.329 -16.504 -9.992 1.00 1.00 C ATOM 862 CG LYS A 57 6.624 -15.814 -9.558 1.00 1.00 C ATOM 863 CD LYS A 57 6.408 -15.106 -8.218 1.00 1.00 C ATOM 864 CE LYS A 57 6.390 -16.138 -7.088 1.00 1.00 C ATOM 865 NZ LYS A 57 5.280 -15.824 -6.146 1.00 1.00 N ATOM 0 H LYS A 57 6.473 -15.644 -12.149 1.00 1.00 H new ATOM 0 HA LYS A 57 3.680 -16.115 -11.321 1.00 1.00 H new ATOM 0 HB2 LYS A 57 4.656 -16.605 -9.141 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.544 -17.511 -10.350 1.00 1.00 H new ATOM 0 HG2 LYS A 57 7.425 -16.547 -9.468 1.00 1.00 H new ATOM 0 HG3 LYS A 57 6.935 -15.094 -10.315 1.00 1.00 H new ATOM 0 HD2 LYS A 57 7.202 -14.379 -8.047 1.00 1.00 H new ATOM 0 HD3 LYS A 57 5.468 -14.554 -8.235 1.00 1.00 H new ATOM 0 HE2 LYS A 57 6.261 -17.140 -7.498 1.00 1.00 H new ATOM 0 HE3 LYS A 57 7.343 -16.131 -6.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 5.268 -16.525 -5.378 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 5.422 -14.875 -5.746 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.374 -15.853 -6.655 1.00 1.00 H new ATOM 879 N GLY A 58 5.390 -13.375 -11.031 1.00 1.00 N ATOM 880 CA GLY A 58 5.319 -11.971 -10.649 1.00 1.00 C ATOM 881 C GLY A 58 4.272 -11.235 -11.475 1.00 1.00 C ATOM 882 O GLY A 58 3.691 -10.248 -11.025 1.00 1.00 O ATOM 0 H GLY A 58 6.189 -13.616 -11.618 1.00 1.00 H new ATOM 0 HA2 GLY A 58 5.075 -11.890 -9.590 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.293 -11.502 -10.788 1.00 1.00 H new ATOM 886 N HIS A 59 4.036 -11.723 -12.688 1.00 1.00 N ATOM 887 CA HIS A 59 3.057 -11.103 -13.572 1.00 1.00 C ATOM 888 C HIS A 59 1.691 -11.038 -12.896 1.00 1.00 C ATOM 889 O HIS A 59 0.819 -10.275 -13.308 1.00 1.00 O ATOM 890 CB HIS A 59 2.947 -11.901 -14.873 1.00 1.00 C ATOM 891 CG HIS A 59 3.004 -10.958 -16.044 1.00 1.00 C ATOM 892 ND1 HIS A 59 1.877 -10.315 -16.531 1.00 1.00 N ATOM 893 CD2 HIS A 59 4.045 -10.541 -16.836 1.00 1.00 C ATOM 894 CE1 HIS A 59 2.262 -9.551 -17.569 1.00 1.00 C ATOM 895 NE2 HIS A 59 3.574 -9.652 -17.798 1.00 1.00 N ATOM 0 H HIS A 59 4.505 -12.540 -13.079 1.00 1.00 H new ATOM 0 HA HIS A 59 3.388 -10.089 -13.796 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.758 -12.627 -14.937 1.00 1.00 H new ATOM 0 HB3 HIS A 59 2.013 -12.463 -14.890 1.00 1.00 H new ATOM 0 HD2 HIS A 59 5.073 -10.855 -16.729 1.00 1.00 H new ATOM 0 HE1 HIS A 59 1.592 -8.932 -18.147 1.00 1.00 H new ATOM 0 HE2 HIS A 59 4.115 -9.179 -18.522 1.00 1.00 H new