USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 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= -0.127 X(o=-0.13,f=-0.0087) USER MOD Single : A 16 GLN : amide:sc= -1.65! C(o=-1.6!,f=-2.1!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 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= 0.0642 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 -179:sc= 0 (180deg=-1.64e-05) USER MOD Single : A 43 THR OG1 : rot 61:sc= 0.343 USER MOD Single : A 44 THR OG1 : rot -179:sc= -0.383 USER MOD Single : A 46 ASN :FLIP amide:sc= -2.1! C(o=-4.1!,f=-2.1!) USER MOD Single : A 52 THR OG1 : rot -13:sc= 1.1 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 48.536 -9.031 11.443 1.00 1.00 N ATOM 165 CA GLY A 12 48.553 -10.364 12.034 1.00 1.00 C ATOM 166 C GLY A 12 47.450 -11.234 11.444 1.00 1.00 C ATOM 167 O GLY A 12 46.958 -12.155 12.096 1.00 1.00 O ATOM 0 HA2 GLY A 12 49.522 -10.831 11.860 1.00 1.00 H new ATOM 0 HA3 GLY A 12 48.424 -10.289 13.114 1.00 1.00 H new ATOM 171 N ALA A 13 47.068 -10.932 10.207 1.00 1.00 N ATOM 172 CA ALA A 13 46.020 -11.688 9.528 1.00 1.00 C ATOM 173 C ALA A 13 46.608 -12.504 8.381 1.00 1.00 C ATOM 174 O ALA A 13 46.155 -13.614 8.100 1.00 1.00 O ATOM 175 CB ALA A 13 44.957 -10.733 8.983 1.00 1.00 C ATOM 0 H ALA A 13 47.466 -10.172 9.656 1.00 1.00 H new ATOM 0 HA ALA A 13 45.563 -12.368 10.247 1.00 1.00 H new ATOM 0 HB1 ALA A 13 44.179 -11.305 8.478 1.00 1.00 H new ATOM 0 HB2 ALA A 13 44.517 -10.170 9.806 1.00 1.00 H new ATOM 0 HB3 ALA A 13 45.417 -10.042 8.276 1.00 1.00 H new ATOM 181 N ASP A 14 47.618 -11.947 7.722 1.00 1.00 N ATOM 182 CA ASP A 14 48.261 -12.631 6.607 1.00 1.00 C ATOM 183 C ASP A 14 49.537 -13.328 7.070 1.00 1.00 C ATOM 184 O ASP A 14 49.997 -14.282 6.444 1.00 1.00 O ATOM 185 CB ASP A 14 48.597 -11.629 5.501 1.00 1.00 C ATOM 186 CG ASP A 14 47.323 -11.212 4.772 1.00 1.00 C ATOM 187 OD1 ASP A 14 46.253 -11.464 5.300 1.00 1.00 O ATOM 188 OD2 ASP A 14 47.439 -10.647 3.697 1.00 1.00 O ATOM 0 H ASP A 14 48.007 -11.029 7.939 1.00 1.00 H new ATOM 0 HA ASP A 14 47.571 -13.380 6.219 1.00 1.00 H new ATOM 0 HB2 ASP A 14 49.085 -10.753 5.928 1.00 1.00 H new ATOM 0 HB3 ASP A 14 49.300 -12.074 4.797 1.00 1.00 H new ATOM 193 N ASN A 15 50.103 -12.842 8.170 1.00 1.00 N ATOM 194 CA ASN A 15 51.327 -13.426 8.709 1.00 1.00 C ATOM 195 C ASN A 15 51.188 -14.940 8.829 1.00 1.00 C ATOM 196 O ASN A 15 52.174 -15.650 9.024 1.00 1.00 O ATOM 197 CB ASN A 15 51.629 -12.827 10.083 1.00 1.00 C ATOM 198 CG ASN A 15 52.793 -11.848 9.980 1.00 1.00 C ATOM 199 OD1 ASN A 15 53.708 -11.879 10.804 1.00 1.00 O ATOM 200 ND2 ASN A 15 52.815 -10.974 9.010 1.00 1.00 N ATOM 0 H ASN A 15 49.738 -12.052 8.702 1.00 1.00 H new ATOM 0 HA ASN A 15 52.148 -13.201 8.028 1.00 1.00 H new ATOM 0 HB2 ASN A 15 50.746 -12.316 10.468 1.00 1.00 H new ATOM 0 HB3 ASN A 15 51.872 -13.621 10.790 1.00 1.00 H new ATOM 0 HD21 ASN A 15 53.591 -10.316 8.934 1.00 1.00 H new ATOM 0 HD22 ASN A 15 52.057 -10.949 8.328 1.00 1.00 H new ATOM 207 N GLN A 16 49.957 -15.428 8.713 1.00 1.00 N ATOM 208 CA GLN A 16 49.701 -16.859 8.811 1.00 1.00 C ATOM 209 C GLN A 16 49.542 -17.472 7.423 1.00 1.00 C ATOM 210 O GLN A 16 49.761 -18.669 7.234 1.00 1.00 O ATOM 211 CB GLN A 16 48.432 -17.109 9.629 1.00 1.00 C ATOM 212 CG GLN A 16 47.205 -16.750 8.791 1.00 1.00 C ATOM 213 CD GLN A 16 46.684 -17.989 8.071 1.00 1.00 C ATOM 214 OE1 GLN A 16 46.583 -19.060 8.670 1.00 1.00 O ATOM 215 NE2 GLN A 16 46.347 -17.908 6.813 1.00 1.00 N ATOM 0 H GLN A 16 49.127 -14.857 8.552 1.00 1.00 H new ATOM 0 HA GLN A 16 50.551 -17.327 9.307 1.00 1.00 H new ATOM 0 HB2 GLN A 16 48.384 -18.154 9.934 1.00 1.00 H new ATOM 0 HB3 GLN A 16 48.451 -16.511 10.540 1.00 1.00 H new ATOM 0 HG2 GLN A 16 46.426 -16.337 9.431 1.00 1.00 H new ATOM 0 HG3 GLN A 16 47.463 -15.979 8.065 1.00 1.00 H new ATOM 0 HE21 GLN A 16 46.431 -17.020 6.319 1.00 1.00 H new ATOM 0 HE22 GLN A 16 45.999 -18.733 6.324 1.00 1.00 H new ATOM 224 N SER A 17 49.160 -16.644 6.457 1.00 1.00 N ATOM 225 CA SER A 17 48.974 -17.115 5.089 1.00 1.00 C ATOM 226 C SER A 17 50.307 -17.148 4.349 1.00 1.00 C ATOM 227 O SER A 17 50.482 -17.909 3.397 1.00 1.00 O ATOM 228 CB SER A 17 47.999 -16.200 4.349 1.00 1.00 C ATOM 229 OG SER A 17 48.423 -16.057 3.000 1.00 1.00 O ATOM 0 H SER A 17 48.974 -15.650 6.594 1.00 1.00 H new ATOM 0 HA SER A 17 48.566 -18.125 5.125 1.00 1.00 H new ATOM 0 HB2 SER A 17 46.993 -16.617 4.384 1.00 1.00 H new ATOM 0 HB3 SER A 17 47.957 -15.225 4.835 1.00 1.00 H new ATOM 0 HG SER A 17 47.799 -15.472 2.521 1.00 1.00 H new ATOM 235 N GLU A 18 51.246 -16.317 4.792 1.00 1.00 N ATOM 236 CA GLU A 18 52.560 -16.258 4.164 1.00 1.00 C ATOM 237 C GLU A 18 53.214 -17.636 4.164 1.00 1.00 C ATOM 238 O GLU A 18 54.287 -17.825 3.589 1.00 1.00 O ATOM 239 CB GLU A 18 53.453 -15.267 4.912 1.00 1.00 C ATOM 240 CG GLU A 18 54.054 -15.948 6.142 1.00 1.00 C ATOM 241 CD GLU A 18 54.515 -14.897 7.147 1.00 1.00 C ATOM 242 OE1 GLU A 18 54.827 -13.797 6.722 1.00 1.00 O ATOM 243 OE2 GLU A 18 54.550 -15.208 8.325 1.00 1.00 O ATOM 0 H GLU A 18 51.122 -15.679 5.578 1.00 1.00 H new ATOM 0 HA GLU A 18 52.435 -15.926 3.133 1.00 1.00 H new ATOM 0 HB2 GLU A 18 54.247 -14.911 4.256 1.00 1.00 H new ATOM 0 HB3 GLU A 18 52.873 -14.395 5.213 1.00 1.00 H new ATOM 0 HG2 GLU A 18 53.315 -16.604 6.602 1.00 1.00 H new ATOM 0 HG3 GLU A 18 54.896 -16.574 5.846 1.00 1.00 H new ATOM 250 N CYS A 19 52.563 -18.596 4.814 1.00 1.00 N ATOM 251 CA CYS A 19 53.092 -19.953 4.882 1.00 1.00 C ATOM 252 C CYS A 19 52.373 -20.860 3.890 1.00 1.00 C ATOM 253 O CYS A 19 53.000 -21.663 3.200 1.00 1.00 O ATOM 254 CB CYS A 19 52.923 -20.507 6.298 1.00 1.00 C ATOM 255 SG CYS A 19 54.331 -20.003 7.317 1.00 1.00 S ATOM 0 H CYS A 19 51.675 -18.461 5.298 1.00 1.00 H new ATOM 0 HA CYS A 19 54.151 -19.923 4.626 1.00 1.00 H new ATOM 0 HB2 CYS A 19 51.995 -20.140 6.735 1.00 1.00 H new ATOM 0 HB3 CYS A 19 52.853 -21.594 6.268 1.00 1.00 H new ATOM 0 HG CYS A 19 54.186 -20.472 8.521 1.00 1.00 H new ATOM 261 N GLU A 20 51.052 -20.725 3.821 1.00 1.00 N ATOM 262 CA GLU A 20 50.257 -21.539 2.908 1.00 1.00 C ATOM 263 C GLU A 20 50.207 -20.898 1.525 1.00 1.00 C ATOM 264 O GLU A 20 49.871 -21.553 0.539 1.00 1.00 O ATOM 265 CB GLU A 20 48.836 -21.697 3.452 1.00 1.00 C ATOM 266 CG GLU A 20 48.087 -20.370 3.319 1.00 1.00 C ATOM 267 CD GLU A 20 47.249 -20.369 2.044 1.00 1.00 C ATOM 268 OE1 GLU A 20 47.619 -21.068 1.116 1.00 1.00 O ATOM 269 OE2 GLU A 20 46.251 -19.668 2.016 1.00 1.00 O ATOM 0 H GLU A 20 50.513 -20.065 4.382 1.00 1.00 H new ATOM 0 HA GLU A 20 50.724 -22.520 2.824 1.00 1.00 H new ATOM 0 HB2 GLU A 20 48.311 -22.479 2.904 1.00 1.00 H new ATOM 0 HB3 GLU A 20 48.868 -22.006 4.497 1.00 1.00 H new ATOM 0 HG2 GLU A 20 47.445 -20.217 4.186 1.00 1.00 H new ATOM 0 HG3 GLU A 20 48.797 -19.543 3.298 1.00 1.00 H new ATOM 276 N TYR A 21 50.542 -19.614 1.461 1.00 1.00 N ATOM 277 CA TYR A 21 50.531 -18.894 0.192 1.00 1.00 C ATOM 278 C TYR A 21 51.426 -19.591 -0.827 1.00 1.00 C ATOM 279 O TYR A 21 51.033 -19.794 -1.977 1.00 1.00 O ATOM 280 CB TYR A 21 51.016 -17.459 0.402 1.00 1.00 C ATOM 281 CG TYR A 21 51.957 -17.075 -0.715 1.00 1.00 C ATOM 282 CD1 TYR A 21 51.450 -16.773 -1.984 1.00 1.00 C ATOM 283 CD2 TYR A 21 53.336 -17.023 -0.481 1.00 1.00 C ATOM 284 CE1 TYR A 21 52.322 -16.418 -3.020 1.00 1.00 C ATOM 285 CE2 TYR A 21 54.208 -16.669 -1.517 1.00 1.00 C ATOM 286 CZ TYR A 21 53.702 -16.366 -2.786 1.00 1.00 C ATOM 287 OH TYR A 21 54.561 -16.016 -3.807 1.00 1.00 O ATOM 0 H TYR A 21 50.822 -19.054 2.266 1.00 1.00 H new ATOM 0 HA TYR A 21 49.509 -18.880 -0.188 1.00 1.00 H new ATOM 0 HB2 TYR A 21 50.166 -16.777 0.426 1.00 1.00 H new ATOM 0 HB3 TYR A 21 51.522 -17.372 1.364 1.00 1.00 H new ATOM 0 HD1 TYR A 21 50.386 -16.814 -2.164 1.00 1.00 H new ATOM 0 HD2 TYR A 21 53.727 -17.256 0.498 1.00 1.00 H new ATOM 0 HE1 TYR A 21 51.931 -16.184 -3.999 1.00 1.00 H new ATOM 0 HE2 TYR A 21 55.272 -16.630 -1.337 1.00 1.00 H new ATOM 0 HH TYR A 21 55.484 -16.027 -3.477 1.00 1.00 H new ATOM 297 N THR A 22 52.630 -19.955 -0.399 1.00 1.00 N ATOM 298 CA THR A 22 53.574 -20.628 -1.284 1.00 1.00 C ATOM 299 C THR A 22 53.006 -21.962 -1.759 1.00 1.00 C ATOM 300 O THR A 22 53.527 -22.571 -2.693 1.00 1.00 O ATOM 301 CB THR A 22 54.898 -20.866 -0.553 1.00 1.00 C ATOM 302 OG1 THR A 22 54.643 -21.066 0.831 1.00 1.00 O ATOM 303 CG2 THR A 22 55.808 -19.651 -0.735 1.00 1.00 C ATOM 0 H THR A 22 52.974 -19.797 0.548 1.00 1.00 H new ATOM 0 HA THR A 22 53.748 -19.990 -2.151 1.00 1.00 H new ATOM 0 HB THR A 22 55.388 -21.749 -0.964 1.00 1.00 H new ATOM 0 HG1 THR A 22 55.489 -21.220 1.301 1.00 1.00 H new ATOM 0 HG21 THR A 22 56.750 -19.821 -0.214 1.00 1.00 H new ATOM 0 HG22 THR A 22 56.002 -19.498 -1.797 1.00 1.00 H new ATOM 0 HG23 THR A 22 55.321 -18.767 -0.324 1.00 1.00 H new ATOM 311 N ASP A 23 51.937 -22.410 -1.108 1.00 1.00 N ATOM 312 CA ASP A 23 51.308 -23.674 -1.473 1.00 1.00 C ATOM 313 C ASP A 23 50.054 -23.427 -2.305 1.00 1.00 C ATOM 314 O ASP A 23 49.850 -24.061 -3.340 1.00 1.00 O ATOM 315 CB ASP A 23 50.940 -24.457 -0.212 1.00 1.00 C ATOM 316 CG ASP A 23 51.337 -25.921 -0.374 1.00 1.00 C ATOM 317 OD1 ASP A 23 52.517 -26.179 -0.542 1.00 1.00 O ATOM 318 OD2 ASP A 23 50.453 -26.762 -0.330 1.00 1.00 O ATOM 0 H ASP A 23 51.491 -21.921 -0.332 1.00 1.00 H new ATOM 0 HA ASP A 23 52.016 -24.253 -2.066 1.00 1.00 H new ATOM 0 HB2 ASP A 23 51.445 -24.028 0.653 1.00 1.00 H new ATOM 0 HB3 ASP A 23 49.869 -24.380 -0.026 1.00 1.00 H new ATOM 323 N TRP A 24 49.217 -22.503 -1.845 1.00 1.00 N ATOM 324 CA TRP A 24 47.985 -22.180 -2.555 1.00 1.00 C ATOM 325 C TRP A 24 48.249 -22.035 -4.050 1.00 1.00 C ATOM 326 O TRP A 24 47.583 -22.666 -4.872 1.00 1.00 O ATOM 327 CB TRP A 24 47.395 -20.878 -2.010 1.00 1.00 C ATOM 328 CG TRP A 24 46.770 -20.107 -3.129 1.00 1.00 C ATOM 329 CD1 TRP A 24 45.518 -20.303 -3.603 1.00 1.00 C ATOM 330 CD2 TRP A 24 47.343 -19.026 -3.921 1.00 1.00 C ATOM 331 NE1 TRP A 24 45.287 -19.411 -4.634 1.00 1.00 N ATOM 332 CE2 TRP A 24 46.382 -18.604 -4.868 1.00 1.00 C ATOM 333 CE3 TRP A 24 48.592 -18.379 -3.908 1.00 1.00 C ATOM 334 CZ2 TRP A 24 46.648 -17.573 -5.771 1.00 1.00 C ATOM 335 CZ3 TRP A 24 48.864 -17.342 -4.816 1.00 1.00 C ATOM 336 CH2 TRP A 24 47.894 -16.941 -5.745 1.00 1.00 C ATOM 0 H TRP A 24 49.368 -21.968 -0.990 1.00 1.00 H new ATOM 0 HA TRP A 24 47.276 -22.993 -2.401 1.00 1.00 H new ATOM 0 HB2 TRP A 24 46.651 -21.096 -1.244 1.00 1.00 H new ATOM 0 HB3 TRP A 24 48.175 -20.283 -1.536 1.00 1.00 H new ATOM 0 HD1 TRP A 24 44.815 -21.036 -3.236 1.00 1.00 H new ATOM 0 HE1 TRP A 24 44.414 -19.356 -5.158 1.00 1.00 H new ATOM 0 HE3 TRP A 24 49.346 -18.681 -3.196 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 45.897 -17.266 -6.484 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 49.826 -16.851 -4.798 1.00 1.00 H new ATOM 0 HH2 TRP A 24 48.110 -16.144 -6.441 1.00 1.00 H new ATOM 347 N LYS A 25 49.223 -21.200 -4.395 1.00 1.00 N ATOM 348 CA LYS A 25 49.565 -20.980 -5.796 1.00 1.00 C ATOM 349 C LYS A 25 49.680 -22.311 -6.534 1.00 1.00 C ATOM 350 O LYS A 25 49.527 -22.369 -7.755 1.00 1.00 O ATOM 351 CB LYS A 25 50.890 -20.222 -5.898 1.00 1.00 C ATOM 352 CG LYS A 25 51.138 -19.820 -7.353 1.00 1.00 C ATOM 353 CD LYS A 25 52.417 -18.987 -7.442 1.00 1.00 C ATOM 354 CE LYS A 25 52.852 -18.873 -8.905 1.00 1.00 C ATOM 355 NZ LYS A 25 53.958 -19.836 -9.170 1.00 1.00 N ATOM 0 H LYS A 25 49.786 -20.668 -3.731 1.00 1.00 H new ATOM 0 HA LYS A 25 48.773 -20.389 -6.256 1.00 1.00 H new ATOM 0 HB2 LYS A 25 50.864 -19.336 -5.264 1.00 1.00 H new ATOM 0 HB3 LYS A 25 51.707 -20.847 -5.538 1.00 1.00 H new ATOM 0 HG2 LYS A 25 51.227 -20.709 -7.977 1.00 1.00 H new ATOM 0 HG3 LYS A 25 50.292 -19.248 -7.732 1.00 1.00 H new ATOM 0 HD2 LYS A 25 52.247 -17.995 -7.024 1.00 1.00 H new ATOM 0 HD3 LYS A 25 53.207 -19.451 -6.852 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.009 -19.081 -9.564 1.00 1.00 H new ATOM 0 HE3 LYS A 25 53.181 -17.856 -9.120 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 54.254 -19.759 -10.164 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 54.764 -19.618 -8.550 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 53.628 -20.804 -8.981 1.00 1.00 H new ATOM 369 N SER A 26 49.949 -23.375 -5.787 1.00 1.00 N ATOM 370 CA SER A 26 50.083 -24.700 -6.382 1.00 1.00 C ATOM 371 C SER A 26 48.814 -25.516 -6.161 1.00 1.00 C ATOM 372 O SER A 26 48.320 -26.174 -7.077 1.00 1.00 O ATOM 373 CB SER A 26 51.276 -25.431 -5.765 1.00 1.00 C ATOM 374 OG SER A 26 52.383 -24.543 -5.689 1.00 1.00 O ATOM 0 H SER A 26 50.078 -23.348 -4.776 1.00 1.00 H new ATOM 0 HA SER A 26 50.244 -24.583 -7.454 1.00 1.00 H new ATOM 0 HB2 SER A 26 51.019 -25.796 -4.771 1.00 1.00 H new ATOM 0 HB3 SER A 26 51.534 -26.302 -6.367 1.00 1.00 H new ATOM 0 HG SER A 26 53.149 -25.008 -5.292 1.00 1.00 H new ATOM 380 N SER A 27 48.291 -25.470 -4.940 1.00 1.00 N ATOM 381 CA SER A 27 47.078 -26.210 -4.611 1.00 1.00 C ATOM 382 C SER A 27 45.843 -25.471 -5.112 1.00 1.00 C ATOM 383 O SER A 27 44.717 -25.813 -4.753 1.00 1.00 O ATOM 384 CB SER A 27 46.977 -26.402 -3.097 1.00 1.00 C ATOM 385 OG SER A 27 47.774 -27.512 -2.710 1.00 1.00 O ATOM 0 H SER A 27 48.684 -24.933 -4.167 1.00 1.00 H new ATOM 0 HA SER A 27 47.128 -27.183 -5.100 1.00 1.00 H new ATOM 0 HB2 SER A 27 47.312 -25.502 -2.582 1.00 1.00 H new ATOM 0 HB3 SER A 27 45.939 -26.567 -2.808 1.00 1.00 H new ATOM 0 HG SER A 27 47.713 -27.636 -1.740 1.00 1.00 H new ATOM 391 N GLY A 28 46.061 -24.455 -5.941 1.00 1.00 N ATOM 392 CA GLY A 28 44.954 -23.675 -6.483 1.00 1.00 C ATOM 393 C GLY A 28 44.464 -24.265 -7.801 1.00 1.00 C ATOM 394 O GLY A 28 43.633 -23.668 -8.487 1.00 1.00 O ATOM 0 H GLY A 28 46.985 -24.154 -6.250 1.00 1.00 H new ATOM 0 HA2 GLY A 28 44.135 -23.651 -5.764 1.00 1.00 H new ATOM 0 HA3 GLY A 28 45.272 -22.644 -6.638 1.00 1.00 H new ATOM 398 N ALA A 29 44.982 -25.439 -8.147 1.00 1.00 N ATOM 399 CA ALA A 29 44.592 -26.104 -9.387 1.00 1.00 C ATOM 400 C ALA A 29 43.679 -27.291 -9.096 1.00 1.00 C ATOM 401 O ALA A 29 43.544 -28.197 -9.918 1.00 1.00 O ATOM 402 CB ALA A 29 45.836 -26.587 -10.133 1.00 1.00 C ATOM 0 H ALA A 29 45.669 -25.948 -7.591 1.00 1.00 H new ATOM 0 HA ALA A 29 44.051 -25.388 -10.006 1.00 1.00 H new ATOM 0 HB1 ALA A 29 45.537 -27.082 -11.057 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.473 -25.734 -10.368 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.386 -27.289 -9.507 1.00 1.00 H new ATOM 408 N LEU A 30 43.055 -27.279 -7.921 1.00 1.00 N ATOM 409 CA LEU A 30 42.156 -28.362 -7.534 1.00 1.00 C ATOM 410 C LEU A 30 40.893 -27.813 -6.876 1.00 1.00 C ATOM 411 O LEU A 30 39.817 -28.399 -6.999 1.00 1.00 O ATOM 412 CB LEU A 30 42.868 -29.311 -6.566 1.00 1.00 C ATOM 413 CG LEU A 30 43.367 -28.525 -5.352 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.579 -28.948 -4.110 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.853 -28.815 -5.135 1.00 1.00 C ATOM 0 H LEU A 30 43.154 -26.539 -7.226 1.00 1.00 H new ATOM 0 HA LEU A 30 41.870 -28.906 -8.435 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.187 -30.100 -6.247 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.705 -29.797 -7.067 1.00 1.00 H new ATOM 0 HG LEU A 30 43.225 -27.458 -5.526 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.935 -28.388 -3.245 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.520 -28.743 -4.264 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.721 -30.014 -3.935 1.00 1.00 H new ATOM 0 HD21 LEU A 30 45.210 -28.256 -4.270 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.994 -29.882 -4.961 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.415 -28.514 -6.019 1.00 1.00 H new ATOM 446 N PRO A 32 39.406 -24.876 -7.589 1.00 1.00 N ATOM 447 CA PRO A 32 38.533 -24.242 -8.622 1.00 1.00 C ATOM 448 C PRO A 32 37.568 -25.246 -9.248 1.00 1.00 C ATOM 449 O PRO A 32 36.466 -24.886 -9.664 1.00 1.00 O ATOM 450 CB PRO A 32 39.514 -23.704 -9.673 1.00 1.00 C ATOM 451 CG PRO A 32 40.845 -23.658 -8.999 1.00 1.00 C ATOM 452 CD PRO A 32 40.830 -24.756 -7.942 1.00 1.00 C ATOM 0 HA PRO A 32 37.903 -23.463 -8.193 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.542 -24.351 -10.550 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.215 -22.714 -10.017 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.649 -23.820 -9.716 1.00 1.00 H new ATOM 0 HG3 PRO A 32 41.016 -22.683 -8.543 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.227 -25.693 -8.332 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.437 -24.488 -7.077 1.00 1.00 H new ATOM 460 N ALA A 33 37.989 -26.504 -9.312 1.00 1.00 N ATOM 461 CA ALA A 33 37.155 -27.551 -9.889 1.00 1.00 C ATOM 462 C ALA A 33 35.841 -27.674 -9.123 1.00 1.00 C ATOM 463 O ALA A 33 34.769 -27.402 -9.662 1.00 1.00 O ATOM 464 CB ALA A 33 37.894 -28.889 -9.854 1.00 1.00 C ATOM 0 H ALA A 33 38.897 -26.822 -8.974 1.00 1.00 H new ATOM 0 HA ALA A 33 36.937 -27.284 -10.923 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.263 -29.665 -10.287 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.817 -28.810 -10.428 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.130 -29.148 -8.822 1.00 1.00 H new ATOM 470 N ILE A 34 35.933 -28.085 -7.862 1.00 1.00 N ATOM 471 CA ILE A 34 34.745 -28.240 -7.032 1.00 1.00 C ATOM 472 C ILE A 34 33.941 -26.944 -7.007 1.00 1.00 C ATOM 473 O ILE A 34 32.711 -26.964 -7.046 1.00 1.00 O ATOM 474 CB ILE A 34 35.153 -28.628 -5.606 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.365 -30.145 -5.533 1.00 1.00 C ATOM 476 CG2 ILE A 34 34.060 -28.208 -4.618 1.00 1.00 C ATOM 477 CD1 ILE A 34 34.042 -30.850 -5.218 1.00 1.00 C ATOM 0 H ILE A 34 36.811 -28.315 -7.396 1.00 1.00 H new ATOM 0 HA ILE A 34 34.123 -29.029 -7.455 1.00 1.00 H new ATOM 0 HB ILE A 34 36.080 -28.119 -5.344 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.763 -30.510 -6.480 1.00 1.00 H new ATOM 0 HG13 ILE A 34 36.102 -30.380 -4.765 1.00 1.00 H new ATOM 0 HG21 ILE A 34 34.357 -28.487 -3.607 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.918 -27.129 -4.670 1.00 1.00 H new ATOM 0 HG23 ILE A 34 33.126 -28.709 -4.873 1.00 1.00 H new ATOM 0 HD11 ILE A 34 34.206 -31.926 -5.169 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.661 -30.497 -4.260 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.317 -30.629 -6.001 1.00 1.00 H new ATOM 489 N TYR A 35 34.645 -25.819 -6.943 1.00 1.00 N ATOM 490 CA TYR A 35 33.987 -24.519 -6.915 1.00 1.00 C ATOM 491 C TYR A 35 33.142 -24.320 -8.170 1.00 1.00 C ATOM 492 O TYR A 35 31.923 -24.176 -8.092 1.00 1.00 O ATOM 493 CB TYR A 35 35.033 -23.407 -6.820 1.00 1.00 C ATOM 494 CG TYR A 35 34.968 -22.769 -5.453 1.00 1.00 C ATOM 495 CD1 TYR A 35 34.121 -21.678 -5.229 1.00 1.00 C ATOM 496 CD2 TYR A 35 35.756 -23.270 -4.410 1.00 1.00 C ATOM 497 CE1 TYR A 35 34.060 -21.088 -3.961 1.00 1.00 C ATOM 498 CE2 TYR A 35 35.695 -22.680 -3.142 1.00 1.00 C ATOM 499 CZ TYR A 35 34.848 -21.589 -2.917 1.00 1.00 C ATOM 500 OH TYR A 35 34.789 -21.006 -1.668 1.00 1.00 O ATOM 0 H TYR A 35 35.664 -25.781 -6.910 1.00 1.00 H new ATOM 0 HA TYR A 35 33.336 -24.480 -6.042 1.00 1.00 H new ATOM 0 HB2 TYR A 35 36.029 -23.814 -6.996 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.854 -22.658 -7.591 1.00 1.00 H new ATOM 0 HD1 TYR A 35 33.514 -21.291 -6.034 1.00 1.00 H new ATOM 0 HD2 TYR A 35 36.411 -24.111 -4.584 1.00 1.00 H new ATOM 0 HE1 TYR A 35 33.405 -20.247 -3.788 1.00 1.00 H new ATOM 0 HE2 TYR A 35 36.302 -23.067 -2.337 1.00 1.00 H new ATOM 0 HH TYR A 35 35.397 -21.475 -1.059 1.00 1.00 H new ATOM 510 N MET A 36 33.802 -24.313 -9.324 1.00 1.00 N ATOM 511 CA MET A 36 33.102 -24.131 -10.590 1.00 1.00 C ATOM 512 C MET A 36 32.075 -25.239 -10.799 1.00 1.00 C ATOM 513 O MET A 36 30.897 -24.970 -11.032 1.00 1.00 O ATOM 514 CB MET A 36 34.105 -24.136 -11.746 1.00 1.00 C ATOM 515 CG MET A 36 34.575 -22.706 -12.019 1.00 1.00 C ATOM 516 SD MET A 36 33.228 -21.762 -12.774 1.00 1.00 S ATOM 517 CE MET A 36 33.161 -20.438 -11.544 1.00 1.00 C ATOM 0 H MET A 36 34.812 -24.430 -9.409 1.00 1.00 H new ATOM 0 HA MET A 36 32.584 -23.172 -10.563 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.957 -24.770 -11.500 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.644 -24.556 -12.640 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.889 -22.231 -11.089 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.441 -22.717 -12.680 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.370 -19.736 -11.808 1.00 1.00 H new ATOM 0 HE2 MET A 36 32.956 -20.864 -10.562 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.117 -19.915 -11.520 1.00 1.00 H new ATOM 527 N LEU A 37 32.531 -26.485 -10.716 1.00 1.00 N ATOM 528 CA LEU A 37 31.641 -27.626 -10.899 1.00 1.00 C ATOM 529 C LEU A 37 30.372 -27.452 -10.072 1.00 1.00 C ATOM 530 O LEU A 37 29.304 -27.937 -10.447 1.00 1.00 O ATOM 531 CB LEU A 37 32.351 -28.915 -10.481 1.00 1.00 C ATOM 532 CG LEU A 37 31.570 -30.120 -11.005 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.200 -30.610 -12.310 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.613 -31.244 -9.966 1.00 1.00 C ATOM 0 H LEU A 37 33.503 -26.729 -10.525 1.00 1.00 H new ATOM 0 HA LEU A 37 31.370 -27.686 -11.953 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.367 -28.927 -10.875 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.430 -28.964 -9.395 1.00 1.00 H new ATOM 0 HG LEU A 37 30.535 -29.830 -11.188 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.643 -31.469 -12.683 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.172 -29.810 -13.050 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.235 -30.900 -12.128 1.00 1.00 H new ATOM 0 HD21 LEU A 37 31.057 -32.104 -10.338 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.648 -31.532 -9.784 1.00 1.00 H new ATOM 0 HD23 LEU A 37 31.165 -30.896 -9.035 1.00 1.00 H new ATOM 546 N VAL A 38 30.496 -26.757 -8.946 1.00 1.00 N ATOM 547 CA VAL A 38 29.351 -26.525 -8.073 1.00 1.00 C ATOM 548 C VAL A 38 28.674 -25.201 -8.414 1.00 1.00 C ATOM 549 O VAL A 38 27.495 -25.002 -8.120 1.00 1.00 O ATOM 550 CB VAL A 38 29.803 -26.507 -6.612 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.666 -25.985 -5.732 1.00 1.00 C ATOM 552 CG2 VAL A 38 30.173 -27.927 -6.176 1.00 1.00 C ATOM 0 H VAL A 38 31.371 -26.347 -8.618 1.00 1.00 H new ATOM 0 HA VAL A 38 28.636 -27.334 -8.222 1.00 1.00 H new ATOM 0 HB VAL A 38 30.671 -25.856 -6.508 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.988 -25.972 -4.691 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.401 -24.974 -6.042 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.798 -26.636 -5.835 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.495 -27.916 -5.135 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.305 -28.577 -6.280 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.983 -28.301 -6.802 1.00 1.00 H new ATOM 562 N PHE A 39 29.427 -24.298 -9.034 1.00 1.00 N ATOM 563 CA PHE A 39 28.887 -22.996 -9.410 1.00 1.00 C ATOM 564 C PHE A 39 28.006 -23.117 -10.649 1.00 1.00 C ATOM 565 O PHE A 39 26.824 -22.776 -10.617 1.00 1.00 O ATOM 566 CB PHE A 39 30.029 -22.017 -9.687 1.00 1.00 C ATOM 567 CG PHE A 39 29.622 -20.629 -9.252 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.560 -20.313 -7.891 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.305 -19.660 -10.211 1.00 1.00 C ATOM 570 CE1 PHE A 39 29.183 -19.027 -7.487 1.00 1.00 C ATOM 571 CE2 PHE A 39 28.927 -18.374 -9.808 1.00 1.00 C ATOM 572 CZ PHE A 39 28.866 -18.057 -8.446 1.00 1.00 C ATOM 0 H PHE A 39 30.405 -24.442 -9.285 1.00 1.00 H new ATOM 0 HA PHE A 39 28.282 -22.623 -8.584 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.926 -22.328 -9.152 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.274 -22.019 -10.749 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.803 -21.062 -7.151 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.352 -19.905 -11.262 1.00 1.00 H new ATOM 0 HE1 PHE A 39 29.137 -18.783 -6.436 1.00 1.00 H new ATOM 0 HE2 PHE A 39 28.682 -17.626 -10.548 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.575 -17.065 -8.135 1.00 1.00 H new ATOM 582 N LEU A 40 28.589 -23.604 -11.739 1.00 1.00 N ATOM 583 CA LEU A 40 27.847 -23.765 -12.983 1.00 1.00 C ATOM 584 C LEU A 40 26.738 -24.799 -12.815 1.00 1.00 C ATOM 585 O LEU A 40 25.998 -25.088 -13.755 1.00 1.00 O ATOM 586 CB LEU A 40 28.791 -24.204 -14.104 1.00 1.00 C ATOM 587 CG LEU A 40 29.459 -25.527 -13.723 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.811 -26.671 -14.504 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.949 -25.459 -14.065 1.00 1.00 C ATOM 0 H LEU A 40 29.566 -23.892 -11.786 1.00 1.00 H new ATOM 0 HA LEU A 40 27.399 -22.806 -13.242 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.237 -24.320 -15.036 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.548 -23.439 -14.276 1.00 1.00 H new ATOM 0 HG LEU A 40 29.336 -25.702 -12.654 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.287 -27.613 -14.232 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.749 -26.719 -14.264 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.934 -26.497 -15.573 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.428 -26.400 -13.795 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.069 -25.285 -15.134 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.413 -24.644 -13.510 1.00 1.00 H new ATOM 601 N LEU A 41 26.627 -25.350 -11.611 1.00 1.00 N ATOM 602 CA LEU A 41 25.603 -26.350 -11.330 1.00 1.00 C ATOM 603 C LEU A 41 24.389 -25.703 -10.672 1.00 1.00 C ATOM 604 O LEU A 41 23.277 -25.771 -11.195 1.00 1.00 O ATOM 605 CB LEU A 41 26.168 -27.432 -10.408 1.00 1.00 C ATOM 606 CG LEU A 41 26.327 -28.739 -11.189 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.105 -29.749 -10.342 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.945 -29.310 -11.517 1.00 1.00 C ATOM 0 H LEU A 41 27.229 -25.123 -10.819 1.00 1.00 H new ATOM 0 HA LEU A 41 25.295 -26.801 -12.273 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.131 -27.116 -10.007 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.503 -27.583 -9.558 1.00 1.00 H new ATOM 0 HG LEU A 41 26.870 -28.544 -12.114 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.218 -30.680 -10.898 1.00 1.00 H new ATOM 0 HD12 LEU A 41 28.090 -29.345 -10.107 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.562 -29.943 -9.417 1.00 1.00 H new ATOM 0 HD21 LEU A 41 25.058 -30.241 -12.073 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.403 -29.504 -10.592 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.389 -28.592 -12.120 1.00 1.00 H new ATOM 620 N GLY A 42 24.610 -25.077 -9.520 1.00 1.00 N ATOM 621 CA GLY A 42 23.526 -24.422 -8.797 1.00 1.00 C ATOM 622 C GLY A 42 23.490 -22.929 -9.104 1.00 1.00 C ATOM 623 O GLY A 42 22.759 -22.173 -8.463 1.00 1.00 O ATOM 0 H GLY A 42 25.523 -25.010 -9.070 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.574 -24.877 -9.071 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.655 -24.574 -7.725 1.00 1.00 H new ATOM 627 N THR A 43 24.285 -22.512 -10.084 1.00 1.00 N ATOM 628 CA THR A 43 24.340 -21.105 -10.471 1.00 1.00 C ATOM 629 C THR A 43 24.227 -20.961 -11.985 1.00 1.00 C ATOM 630 O THR A 43 24.808 -20.052 -12.577 1.00 1.00 O ATOM 631 CB THR A 43 25.654 -20.483 -9.993 1.00 1.00 C ATOM 632 OG1 THR A 43 26.177 -21.252 -8.919 1.00 1.00 O ATOM 633 CG2 THR A 43 25.400 -19.050 -9.522 1.00 1.00 C ATOM 0 H THR A 43 24.898 -23.124 -10.623 1.00 1.00 H new ATOM 0 HA THR A 43 23.502 -20.586 -10.005 1.00 1.00 H new ATOM 0 HB THR A 43 26.371 -20.471 -10.814 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.361 -22.163 -9.229 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.336 -18.608 -9.182 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.999 -18.461 -10.347 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.683 -19.059 -8.701 1.00 1.00 H new ATOM 641 N THR A 44 23.475 -21.865 -12.605 1.00 1.00 N ATOM 642 CA THR A 44 23.291 -21.829 -14.051 1.00 1.00 C ATOM 643 C THR A 44 21.830 -22.085 -14.409 1.00 1.00 C ATOM 644 O THR A 44 21.221 -21.322 -15.158 1.00 1.00 O ATOM 645 CB THR A 44 24.174 -22.888 -14.716 1.00 1.00 C ATOM 646 OG1 THR A 44 25.532 -22.478 -14.648 1.00 1.00 O ATOM 647 CG2 THR A 44 23.762 -23.052 -16.180 1.00 1.00 C ATOM 0 H THR A 44 22.987 -22.626 -12.133 1.00 1.00 H new ATOM 0 HA THR A 44 23.575 -20.841 -14.412 1.00 1.00 H new ATOM 0 HB THR A 44 24.054 -23.840 -14.199 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.098 -23.148 -15.086 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.391 -23.806 -16.653 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.719 -23.365 -16.232 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.882 -22.102 -16.700 1.00 1.00 H new ATOM 655 N GLY A 45 21.275 -23.164 -13.867 1.00 1.00 N ATOM 656 CA GLY A 45 19.884 -23.511 -14.133 1.00 1.00 C ATOM 657 C GLY A 45 18.993 -23.121 -12.959 1.00 1.00 C ATOM 658 O GLY A 45 17.770 -23.215 -13.037 1.00 1.00 O ATOM 0 H GLY A 45 21.763 -23.809 -13.245 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.545 -23.004 -15.036 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.801 -24.582 -14.318 1.00 1.00 H new ATOM 662 N ASN A 46 19.618 -22.681 -11.871 1.00 1.00 N ATOM 663 CA ASN A 46 18.873 -22.278 -10.684 1.00 1.00 C ATOM 664 C ASN A 46 18.391 -20.838 -10.819 1.00 1.00 C ATOM 665 O ASN A 46 17.209 -20.548 -10.629 1.00 1.00 O ATOM 666 CB ASN A 46 19.757 -22.410 -9.442 1.00 1.00 C ATOM 667 CG ASN A 46 19.960 -21.042 -8.798 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.890 -20.249 -9.254 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 19.251 -20.688 -7.857 1.00 1.00 N flip ATOM 0 H ASN A 46 20.631 -22.595 -11.787 1.00 1.00 H new ATOM 0 HA ASN A 46 18.006 -22.931 -10.582 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.296 -23.092 -8.728 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.721 -22.839 -9.716 1.00 1.00 H new ATOM 0 HD21 ASN A 46 18.525 -21.311 -7.503 1.00 1.00 H new ATOM 0 HD22 ASN A 46 19.389 -19.772 -7.431 1.00 1.00 H new ATOM 676 N GLY A 47 19.312 -19.939 -11.150 1.00 1.00 N ATOM 677 CA GLY A 47 18.967 -18.531 -11.308 1.00 1.00 C ATOM 678 C GLY A 47 18.020 -18.331 -12.486 1.00 1.00 C ATOM 679 O GLY A 47 16.953 -17.734 -12.342 1.00 1.00 O ATOM 0 H GLY A 47 20.295 -20.158 -11.313 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.500 -18.162 -10.395 1.00 1.00 H new ATOM 0 HA3 GLY A 47 19.873 -17.945 -11.462 1.00 1.00 H new ATOM 683 N LEU A 48 18.417 -18.833 -13.651 1.00 1.00 N ATOM 684 CA LEU A 48 17.594 -18.704 -14.848 1.00 1.00 C ATOM 685 C LEU A 48 16.160 -19.137 -14.557 1.00 1.00 C ATOM 686 O LEU A 48 15.211 -18.409 -14.848 1.00 1.00 O ATOM 687 CB LEU A 48 18.177 -19.563 -15.976 1.00 1.00 C ATOM 688 CG LEU A 48 17.411 -19.310 -17.282 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.603 -17.860 -17.739 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.938 -20.254 -18.365 1.00 1.00 C ATOM 0 H LEU A 48 19.297 -19.329 -13.791 1.00 1.00 H new ATOM 0 HA LEU A 48 17.589 -17.659 -15.157 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.233 -19.329 -16.113 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.117 -20.618 -15.709 1.00 1.00 H new ATOM 0 HG LEU A 48 16.350 -19.490 -17.112 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.054 -17.695 -18.666 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.229 -17.184 -16.971 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.663 -17.668 -17.906 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.397 -20.079 -19.295 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.001 -20.070 -18.523 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.792 -21.287 -18.050 1.00 1.00 H new ATOM 702 N VAL A 49 16.010 -20.326 -13.984 1.00 1.00 N ATOM 703 CA VAL A 49 14.686 -20.845 -13.659 1.00 1.00 C ATOM 704 C VAL A 49 13.973 -19.914 -12.684 1.00 1.00 C ATOM 705 O VAL A 49 13.039 -19.206 -13.058 1.00 1.00 O ATOM 706 CB VAL A 49 14.808 -22.239 -13.041 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.513 -22.585 -12.305 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.053 -23.266 -14.149 1.00 1.00 C ATOM 0 H VAL A 49 16.782 -20.945 -13.736 1.00 1.00 H new ATOM 0 HA VAL A 49 14.104 -20.907 -14.578 1.00 1.00 H new ATOM 0 HB VAL A 49 15.641 -22.254 -12.338 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.599 -23.578 -11.864 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.335 -21.853 -11.517 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.680 -22.571 -13.008 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.140 -24.260 -13.711 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.219 -23.251 -14.850 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.975 -23.020 -14.676 1.00 1.00 H new ATOM 718 N LEU A 50 14.423 -19.921 -11.433 1.00 1.00 N ATOM 719 CA LEU A 50 13.821 -19.072 -10.411 1.00 1.00 C ATOM 720 C LEU A 50 13.591 -17.664 -10.954 1.00 1.00 C ATOM 721 O LEU A 50 12.708 -16.947 -10.487 1.00 1.00 O ATOM 722 CB LEU A 50 14.735 -19.004 -9.186 1.00 1.00 C ATOM 723 CG LEU A 50 14.916 -20.406 -8.592 1.00 1.00 C ATOM 724 CD1 LEU A 50 15.911 -20.343 -7.433 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.573 -20.936 -8.077 1.00 1.00 C ATOM 0 H LEU A 50 15.196 -20.500 -11.104 1.00 1.00 H new ATOM 0 HA LEU A 50 12.861 -19.502 -10.125 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.704 -18.591 -9.467 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.307 -18.335 -8.439 1.00 1.00 H new ATOM 0 HG LEU A 50 15.292 -21.074 -9.367 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.040 -21.339 -7.010 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.871 -19.976 -7.797 1.00 1.00 H new ATOM 0 HD13 LEU A 50 15.532 -19.669 -6.665 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.712 -21.932 -7.657 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.189 -20.268 -7.306 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.861 -20.986 -8.901 1.00 1.00 H new ATOM 737 N TRP A 51 14.392 -17.278 -11.940 1.00 1.00 N ATOM 738 CA TRP A 51 14.267 -15.953 -12.536 1.00 1.00 C ATOM 739 C TRP A 51 13.127 -15.929 -13.550 1.00 1.00 C ATOM 740 O TRP A 51 12.289 -15.026 -13.534 1.00 1.00 O ATOM 741 CB TRP A 51 15.576 -15.566 -13.227 1.00 1.00 C ATOM 742 CG TRP A 51 15.379 -14.291 -13.983 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.606 -13.053 -13.488 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.917 -14.107 -15.351 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.314 -12.120 -14.467 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.885 -12.721 -15.634 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.527 -14.999 -16.367 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.480 -12.237 -16.878 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.119 -14.515 -17.621 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.096 -13.136 -17.875 1.00 1.00 C ATOM 0 H TRP A 51 15.129 -17.858 -12.341 1.00 1.00 H new ATOM 0 HA TRP A 51 14.050 -15.236 -11.744 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.368 -15.445 -12.488 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.891 -16.359 -13.905 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.958 -12.829 -12.492 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.405 -11.112 -14.342 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.541 -16.063 -16.181 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.464 -11.174 -17.069 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.821 -15.209 -18.394 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.782 -12.770 -18.841 1.00 1.00 H new ATOM 761 N THR A 52 13.102 -16.924 -14.429 1.00 1.00 N ATOM 762 CA THR A 52 12.061 -17.006 -15.445 1.00 1.00 C ATOM 763 C THR A 52 10.702 -17.261 -14.799 1.00 1.00 C ATOM 764 O THR A 52 9.698 -16.662 -15.184 1.00 1.00 O ATOM 765 CB THR A 52 12.380 -18.133 -16.429 1.00 1.00 C ATOM 766 OG1 THR A 52 13.311 -17.665 -17.396 1.00 1.00 O ATOM 767 CG2 THR A 52 11.098 -18.584 -17.131 1.00 1.00 C ATOM 0 H THR A 52 13.786 -17.680 -14.459 1.00 1.00 H new ATOM 0 HA THR A 52 12.025 -16.057 -15.980 1.00 1.00 H new ATOM 0 HB THR A 52 12.808 -18.976 -15.887 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.370 -16.688 -17.347 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.330 -19.387 -17.831 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.384 -18.944 -16.390 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.665 -17.743 -17.673 1.00 1.00 H new ATOM 775 N VAL A 53 10.681 -18.152 -13.814 1.00 1.00 N ATOM 776 CA VAL A 53 9.442 -18.480 -13.120 1.00 1.00 C ATOM 777 C VAL A 53 8.855 -17.240 -12.454 1.00 1.00 C ATOM 778 O VAL A 53 7.655 -16.981 -12.549 1.00 1.00 O ATOM 779 CB VAL A 53 9.703 -19.554 -12.063 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.463 -19.718 -11.184 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.016 -20.883 -12.755 1.00 1.00 C ATOM 0 H VAL A 53 11.502 -18.657 -13.480 1.00 1.00 H new ATOM 0 HA VAL A 53 8.728 -18.857 -13.852 1.00 1.00 H new ATOM 0 HB VAL A 53 10.550 -19.256 -11.444 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.650 -20.484 -10.431 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.238 -18.772 -10.692 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.616 -20.016 -11.802 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.202 -21.650 -12.003 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.169 -21.180 -13.373 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.900 -20.767 -13.382 1.00 1.00 H new ATOM 791 N PHE A 54 9.709 -16.477 -11.781 1.00 1.00 N ATOM 792 CA PHE A 54 9.265 -15.266 -11.100 1.00 1.00 C ATOM 793 C PHE A 54 8.637 -14.292 -12.092 1.00 1.00 C ATOM 794 O PHE A 54 7.965 -13.339 -11.697 1.00 1.00 O ATOM 795 CB PHE A 54 10.450 -14.597 -10.402 1.00 1.00 C ATOM 796 CG PHE A 54 10.348 -14.818 -8.912 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.594 -16.088 -8.376 1.00 1.00 C ATOM 798 CD2 PHE A 54 10.007 -13.756 -8.067 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.499 -16.295 -6.995 1.00 1.00 C ATOM 800 CE2 PHE A 54 9.913 -13.963 -6.686 1.00 1.00 C ATOM 801 CZ PHE A 54 10.159 -15.232 -6.150 1.00 1.00 C ATOM 0 H PHE A 54 10.706 -16.673 -11.692 1.00 1.00 H new ATOM 0 HA PHE A 54 8.516 -15.542 -10.358 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.387 -15.009 -10.778 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.460 -13.529 -10.622 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.857 -16.908 -9.028 1.00 1.00 H new ATOM 0 HD2 PHE A 54 9.816 -12.777 -8.480 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.688 -17.275 -6.581 1.00 1.00 H new ATOM 0 HE2 PHE A 54 9.651 -13.143 -6.034 1.00 1.00 H new ATOM 0 HZ PHE A 54 10.087 -15.391 -5.084 1.00 1.00 H new ATOM 811 N ARG A 55 8.866 -14.537 -13.380 1.00 1.00 N ATOM 812 CA ARG A 55 8.322 -13.674 -14.426 1.00 1.00 C ATOM 813 C ARG A 55 7.236 -14.398 -15.216 1.00 1.00 C ATOM 814 O ARG A 55 6.719 -13.866 -16.199 1.00 1.00 O ATOM 815 CB ARG A 55 9.443 -13.240 -15.374 1.00 1.00 C ATOM 816 CG ARG A 55 10.098 -11.958 -14.848 1.00 1.00 C ATOM 817 CD ARG A 55 11.567 -11.921 -15.273 1.00 1.00 C ATOM 818 NE ARG A 55 12.391 -12.604 -14.283 1.00 1.00 N ATOM 819 CZ ARG A 55 12.560 -12.100 -13.065 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.993 -10.970 -12.742 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.292 -12.735 -12.192 1.00 1.00 N ATOM 0 H ARG A 55 9.421 -15.321 -13.723 1.00 1.00 H new ATOM 0 HA ARG A 55 7.881 -12.796 -13.953 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.187 -14.032 -15.459 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.042 -13.071 -16.373 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.574 -11.084 -15.236 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.022 -11.918 -13.761 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.684 -12.397 -16.246 1.00 1.00 H new ATOM 0 HD3 ARG A 55 11.897 -10.888 -15.382 1.00 1.00 H new ATOM 0 HE ARG A 55 12.845 -13.483 -14.529 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.420 -10.474 -13.424 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.123 -10.583 -11.807 1.00 1.00 H new ATOM 0 HH21 ARG A 55 13.735 -13.619 -12.444 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.422 -12.348 -11.257 1.00 1.00 H new ATOM 835 N LYS A 56 6.894 -15.609 -14.779 1.00 1.00 N ATOM 836 CA LYS A 56 5.864 -16.396 -15.452 1.00 1.00 C ATOM 837 C LYS A 56 4.723 -16.710 -14.489 1.00 1.00 C ATOM 838 O LYS A 56 3.580 -16.901 -14.906 1.00 1.00 O ATOM 839 CB LYS A 56 6.480 -17.694 -16.006 1.00 1.00 C ATOM 840 CG LYS A 56 6.175 -18.885 -15.080 1.00 1.00 C ATOM 841 CD LYS A 56 7.010 -20.105 -15.495 1.00 1.00 C ATOM 842 CE LYS A 56 6.286 -20.866 -16.608 1.00 1.00 C ATOM 843 NZ LYS A 56 7.158 -21.966 -17.105 1.00 1.00 N ATOM 0 H LYS A 56 7.312 -16.064 -13.967 1.00 1.00 H new ATOM 0 HA LYS A 56 5.459 -15.818 -16.282 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.085 -17.892 -17.002 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.559 -17.575 -16.108 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.396 -18.618 -14.047 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.114 -19.129 -15.126 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.994 -19.785 -15.839 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.169 -20.759 -14.637 1.00 1.00 H new ATOM 0 HE2 LYS A 56 5.347 -21.273 -16.234 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.037 -20.188 -17.424 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 6.667 -22.484 -17.861 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 8.043 -21.566 -17.477 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 7.374 -22.617 -16.324 1.00 1.00 H new ATOM 857 N LYS A 57 5.040 -16.761 -13.200 1.00 1.00 N ATOM 858 CA LYS A 57 4.034 -17.052 -12.186 1.00 1.00 C ATOM 859 C LYS A 57 3.588 -15.770 -11.490 1.00 1.00 C ATOM 860 O LYS A 57 2.432 -15.641 -11.087 1.00 1.00 O ATOM 861 CB LYS A 57 4.602 -18.025 -11.151 1.00 1.00 C ATOM 862 CG LYS A 57 3.456 -18.662 -10.363 1.00 1.00 C ATOM 863 CD LYS A 57 3.890 -18.873 -8.912 1.00 1.00 C ATOM 864 CE LYS A 57 2.905 -19.816 -8.216 1.00 1.00 C ATOM 865 NZ LYS A 57 3.498 -21.181 -8.135 1.00 1.00 N ATOM 0 H LYS A 57 5.979 -16.606 -12.834 1.00 1.00 H new ATOM 0 HA LYS A 57 3.172 -17.505 -12.676 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.189 -18.798 -11.647 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.275 -17.499 -10.473 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.575 -18.022 -10.401 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.177 -19.615 -10.813 1.00 1.00 H new ATOM 0 HD2 LYS A 57 4.896 -19.292 -8.879 1.00 1.00 H new ATOM 0 HD3 LYS A 57 3.926 -17.917 -8.389 1.00 1.00 H new ATOM 0 HE2 LYS A 57 2.676 -19.447 -7.216 1.00 1.00 H new ATOM 0 HE3 LYS A 57 1.965 -19.848 -8.767 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 2.830 -21.822 -7.662 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 3.695 -21.532 -9.094 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.384 -21.143 -7.592 1.00 1.00 H new ATOM 879 N GLY A 58 4.512 -14.825 -11.354 1.00 1.00 N ATOM 880 CA GLY A 58 4.203 -13.556 -10.706 1.00 1.00 C ATOM 881 C GLY A 58 3.539 -12.593 -11.685 1.00 1.00 C ATOM 882 O GLY A 58 2.734 -11.749 -11.290 1.00 1.00 O ATOM 0 H GLY A 58 5.474 -14.912 -11.681 1.00 1.00 H new ATOM 0 HA2 GLY A 58 3.544 -13.728 -9.855 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.118 -13.110 -10.315 1.00 1.00 H new ATOM 886 N HIS A 59 3.884 -12.725 -12.962 1.00 1.00 N ATOM 887 CA HIS A 59 3.314 -11.860 -13.989 1.00 1.00 C ATOM 888 C HIS A 59 1.791 -11.913 -13.950 1.00 1.00 C ATOM 889 O HIS A 59 1.119 -10.907 -14.177 1.00 1.00 O ATOM 890 CB HIS A 59 3.805 -12.298 -15.370 1.00 1.00 C ATOM 891 CG HIS A 59 4.553 -11.165 -16.018 1.00 1.00 C ATOM 892 ND1 HIS A 59 3.919 -10.212 -16.798 1.00 1.00 N ATOM 893 CD2 HIS A 59 5.882 -10.821 -16.013 1.00 1.00 C ATOM 894 CE1 HIS A 59 4.857 -9.348 -17.226 1.00 1.00 C ATOM 895 NE2 HIS A 59 6.071 -9.673 -16.776 1.00 1.00 N ATOM 0 H HIS A 59 4.549 -13.416 -13.308 1.00 1.00 H new ATOM 0 HA HIS A 59 3.636 -10.837 -13.795 1.00 1.00 H new ATOM 0 HB2 HIS A 59 4.452 -13.170 -15.278 1.00 1.00 H new ATOM 0 HB3 HIS A 59 2.960 -12.593 -15.992 1.00 1.00 H new ATOM 0 HD2 HIS A 59 6.662 -11.360 -15.496 1.00 1.00 H new ATOM 0 HE1 HIS A 59 4.653 -8.495 -17.857 1.00 1.00 H new ATOM 0 HE2 HIS A 59 6.949 -9.185 -16.953 1.00 1.00 H new