USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 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= -0.0764 K(o=-0.076,f=-1.3!) USER MOD Single : A 17 SER OG : rot -63:sc= 1.03 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 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -160:sc= -0.479 USER MOD Single : A 44 THR OG1 : rot 19:sc= -0.489 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.0418 F(o=-1,f=-0.042) USER MOD Single : A 52 THR OG1 : rot -7:sc= 1.07 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= -0.377 X(o=-0.38,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 37.793 -6.179 13.457 1.00 1.00 N ATOM 165 CA GLY A 12 36.989 -7.009 14.347 1.00 1.00 C ATOM 166 C GLY A 12 35.952 -7.801 13.560 1.00 1.00 C ATOM 167 O GLY A 12 35.529 -8.878 13.979 1.00 1.00 O ATOM 0 HA2 GLY A 12 37.636 -7.693 14.896 1.00 1.00 H new ATOM 0 HA3 GLY A 12 36.490 -6.381 15.085 1.00 1.00 H new ATOM 171 N ALA A 13 35.547 -7.258 12.418 1.00 1.00 N ATOM 172 CA ALA A 13 34.557 -7.920 11.576 1.00 1.00 C ATOM 173 C ALA A 13 35.243 -8.809 10.544 1.00 1.00 C ATOM 174 O ALA A 13 34.674 -9.804 10.092 1.00 1.00 O ATOM 175 CB ALA A 13 33.698 -6.874 10.861 1.00 1.00 C ATOM 0 H ALA A 13 35.886 -6.367 12.055 1.00 1.00 H new ATOM 0 HA ALA A 13 33.922 -8.540 12.209 1.00 1.00 H new ATOM 0 HB1 ALA A 13 32.961 -7.376 10.234 1.00 1.00 H new ATOM 0 HB2 ALA A 13 33.186 -6.257 11.600 1.00 1.00 H new ATOM 0 HB3 ALA A 13 34.334 -6.244 10.240 1.00 1.00 H new ATOM 181 N ASP A 14 36.469 -8.443 10.178 1.00 1.00 N ATOM 182 CA ASP A 14 37.230 -9.211 9.199 1.00 1.00 C ATOM 183 C ASP A 14 38.379 -9.949 9.878 1.00 1.00 C ATOM 184 O ASP A 14 38.951 -10.881 9.314 1.00 1.00 O ATOM 185 CB ASP A 14 37.786 -8.279 8.122 1.00 1.00 C ATOM 186 CG ASP A 14 36.640 -7.601 7.378 1.00 1.00 C ATOM 187 OD1 ASP A 14 35.512 -7.732 7.822 1.00 1.00 O ATOM 188 OD2 ASP A 14 36.909 -6.959 6.375 1.00 1.00 O ATOM 0 H ASP A 14 36.954 -7.623 10.543 1.00 1.00 H new ATOM 0 HA ASP A 14 36.564 -9.941 8.738 1.00 1.00 H new ATOM 0 HB2 ASP A 14 38.430 -7.527 8.577 1.00 1.00 H new ATOM 0 HB3 ASP A 14 38.401 -8.844 7.422 1.00 1.00 H new ATOM 193 N ASN A 15 38.712 -9.524 11.092 1.00 1.00 N ATOM 194 CA ASN A 15 39.794 -10.150 11.841 1.00 1.00 C ATOM 195 C ASN A 15 39.620 -11.665 11.869 1.00 1.00 C ATOM 196 O ASN A 15 40.559 -12.403 12.169 1.00 1.00 O ATOM 197 CB ASN A 15 39.821 -9.611 13.272 1.00 1.00 C ATOM 198 CG ASN A 15 41.137 -8.885 13.531 1.00 1.00 C ATOM 199 OD1 ASN A 15 42.125 -9.509 13.919 1.00 1.00 O ATOM 200 ND2 ASN A 15 41.210 -7.597 13.339 1.00 1.00 N ATOM 0 H ASN A 15 38.251 -8.753 11.576 1.00 1.00 H new ATOM 0 HA ASN A 15 40.736 -9.913 11.347 1.00 1.00 H new ATOM 0 HB2 ASN A 15 38.984 -8.931 13.429 1.00 1.00 H new ATOM 0 HB3 ASN A 15 39.703 -10.431 13.981 1.00 1.00 H new ATOM 0 HD21 ASN A 15 42.087 -7.105 13.510 1.00 1.00 H new ATOM 0 HD22 ASN A 15 40.390 -7.082 13.018 1.00 1.00 H new ATOM 207 N GLN A 16 38.411 -12.122 11.556 1.00 1.00 N ATOM 208 CA GLN A 16 38.123 -13.551 11.549 1.00 1.00 C ATOM 209 C GLN A 16 38.579 -14.182 10.238 1.00 1.00 C ATOM 210 O GLN A 16 38.947 -15.356 10.198 1.00 1.00 O ATOM 211 CB GLN A 16 36.622 -13.783 11.735 1.00 1.00 C ATOM 212 CG GLN A 16 35.905 -13.581 10.400 1.00 1.00 C ATOM 213 CD GLN A 16 34.422 -13.316 10.639 1.00 1.00 C ATOM 214 OE1 GLN A 16 34.059 -12.641 11.602 1.00 1.00 O ATOM 215 NE2 GLN A 16 33.540 -13.811 9.815 1.00 1.00 N ATOM 0 H GLN A 16 37.621 -11.528 11.306 1.00 1.00 H new ATOM 0 HA GLN A 16 38.666 -14.016 12.372 1.00 1.00 H new ATOM 0 HB2 GLN A 16 36.443 -14.792 12.107 1.00 1.00 H new ATOM 0 HB3 GLN A 16 36.226 -13.093 12.480 1.00 1.00 H new ATOM 0 HG2 GLN A 16 36.350 -12.744 9.862 1.00 1.00 H new ATOM 0 HG3 GLN A 16 36.029 -14.465 9.774 1.00 1.00 H new ATOM 0 HE21 GLN A 16 33.844 -14.370 9.018 1.00 1.00 H new ATOM 0 HE22 GLN A 16 32.546 -13.639 9.968 1.00 1.00 H new ATOM 224 N SER A 17 38.551 -13.396 9.167 1.00 1.00 N ATOM 225 CA SER A 17 38.963 -13.890 7.859 1.00 1.00 C ATOM 226 C SER A 17 40.485 -13.918 7.752 1.00 1.00 C ATOM 227 O SER A 17 41.062 -14.870 7.226 1.00 1.00 O ATOM 228 CB SER A 17 38.390 -12.996 6.758 1.00 1.00 C ATOM 229 OG SER A 17 39.110 -11.770 6.728 1.00 1.00 O ATOM 0 H SER A 17 38.250 -12.422 9.178 1.00 1.00 H new ATOM 0 HA SER A 17 38.582 -14.904 7.739 1.00 1.00 H new ATOM 0 HB2 SER A 17 38.461 -13.497 5.793 1.00 1.00 H new ATOM 0 HB3 SER A 17 37.332 -12.806 6.941 1.00 1.00 H new ATOM 0 HG SER A 17 38.989 -11.298 7.579 1.00 1.00 H new ATOM 235 N GLU A 18 41.128 -12.870 8.254 1.00 1.00 N ATOM 236 CA GLU A 18 42.584 -12.786 8.210 1.00 1.00 C ATOM 237 C GLU A 18 43.210 -14.125 8.585 1.00 1.00 C ATOM 238 O GLU A 18 44.206 -14.543 7.996 1.00 1.00 O ATOM 239 CB GLU A 18 43.073 -11.703 9.173 1.00 1.00 C ATOM 240 CG GLU A 18 42.507 -10.347 8.748 1.00 1.00 C ATOM 241 CD GLU A 18 43.497 -9.631 7.835 1.00 1.00 C ATOM 242 OE1 GLU A 18 44.437 -9.051 8.352 1.00 1.00 O ATOM 243 OE2 GLU A 18 43.300 -9.674 6.632 1.00 1.00 O ATOM 0 H GLU A 18 40.669 -12.072 8.693 1.00 1.00 H new ATOM 0 HA GLU A 18 42.884 -12.531 7.194 1.00 1.00 H new ATOM 0 HB2 GLU A 18 42.759 -11.937 10.190 1.00 1.00 H new ATOM 0 HB3 GLU A 18 44.162 -11.669 9.176 1.00 1.00 H new ATOM 0 HG2 GLU A 18 41.558 -10.486 8.231 1.00 1.00 H new ATOM 0 HG3 GLU A 18 42.304 -9.736 9.628 1.00 1.00 H new ATOM 250 N CYS A 19 42.618 -14.794 9.569 1.00 1.00 N ATOM 251 CA CYS A 19 43.127 -16.085 10.016 1.00 1.00 C ATOM 252 C CYS A 19 43.045 -17.112 8.890 1.00 1.00 C ATOM 253 O CYS A 19 43.884 -18.008 8.793 1.00 1.00 O ATOM 254 CB CYS A 19 42.319 -16.579 11.218 1.00 1.00 C ATOM 255 SG CYS A 19 43.412 -17.468 12.355 1.00 1.00 S ATOM 0 H CYS A 19 41.791 -14.466 10.069 1.00 1.00 H new ATOM 0 HA CYS A 19 44.170 -15.961 10.306 1.00 1.00 H new ATOM 0 HB2 CYS A 19 41.854 -15.736 11.728 1.00 1.00 H new ATOM 0 HB3 CYS A 19 41.514 -17.233 10.884 1.00 1.00 H new ATOM 0 HG CYS A 19 42.727 -17.886 13.378 1.00 1.00 H new ATOM 261 N GLU A 20 42.031 -16.974 8.043 1.00 1.00 N ATOM 262 CA GLU A 20 41.849 -17.896 6.928 1.00 1.00 C ATOM 263 C GLU A 20 42.547 -17.369 5.678 1.00 1.00 C ATOM 264 O GLU A 20 42.902 -18.135 4.783 1.00 1.00 O ATOM 265 CB GLU A 20 40.358 -18.081 6.641 1.00 1.00 C ATOM 266 CG GLU A 20 39.648 -18.554 7.911 1.00 1.00 C ATOM 267 CD GLU A 20 40.155 -19.937 8.308 1.00 1.00 C ATOM 268 OE1 GLU A 20 40.062 -20.837 7.490 1.00 1.00 O ATOM 269 OE2 GLU A 20 40.628 -20.076 9.423 1.00 1.00 O ATOM 0 H GLU A 20 41.327 -16.238 8.106 1.00 1.00 H new ATOM 0 HA GLU A 20 42.289 -18.856 7.199 1.00 1.00 H new ATOM 0 HB2 GLU A 20 39.924 -17.142 6.297 1.00 1.00 H new ATOM 0 HB3 GLU A 20 40.218 -18.808 5.841 1.00 1.00 H new ATOM 0 HG2 GLU A 20 39.825 -17.847 8.721 1.00 1.00 H new ATOM 0 HG3 GLU A 20 38.571 -18.586 7.745 1.00 1.00 H new ATOM 276 N TYR A 21 42.741 -16.055 5.624 1.00 1.00 N ATOM 277 CA TYR A 21 43.398 -15.436 4.479 1.00 1.00 C ATOM 278 C TYR A 21 44.739 -16.110 4.202 1.00 1.00 C ATOM 279 O TYR A 21 45.115 -16.311 3.047 1.00 1.00 O ATOM 280 CB TYR A 21 43.620 -13.946 4.747 1.00 1.00 C ATOM 281 CG TYR A 21 44.462 -13.356 3.642 1.00 1.00 C ATOM 282 CD1 TYR A 21 45.855 -13.491 3.675 1.00 1.00 C ATOM 283 CD2 TYR A 21 43.851 -12.672 2.584 1.00 1.00 C ATOM 284 CE1 TYR A 21 46.637 -12.943 2.650 1.00 1.00 C ATOM 285 CE2 TYR A 21 44.632 -12.124 1.559 1.00 1.00 C ATOM 286 CZ TYR A 21 46.025 -12.260 1.593 1.00 1.00 C ATOM 287 OH TYR A 21 46.795 -11.719 0.583 1.00 1.00 O ATOM 0 H TYR A 21 42.455 -15.403 6.354 1.00 1.00 H new ATOM 0 HA TYR A 21 42.756 -15.557 3.606 1.00 1.00 H new ATOM 0 HB2 TYR A 21 42.662 -13.429 4.804 1.00 1.00 H new ATOM 0 HB3 TYR A 21 44.114 -13.808 5.709 1.00 1.00 H new ATOM 0 HD1 TYR A 21 46.327 -14.018 4.491 1.00 1.00 H new ATOM 0 HD2 TYR A 21 42.776 -12.567 2.558 1.00 1.00 H new ATOM 0 HE1 TYR A 21 47.712 -13.048 2.676 1.00 1.00 H new ATOM 0 HE2 TYR A 21 44.160 -11.597 0.743 1.00 1.00 H new ATOM 0 HH TYR A 21 46.213 -11.280 -0.072 1.00 1.00 H new ATOM 297 N THR A 22 45.453 -16.455 5.268 1.00 1.00 N ATOM 298 CA THR A 22 46.751 -17.107 5.125 1.00 1.00 C ATOM 299 C THR A 22 46.586 -18.515 4.565 1.00 1.00 C ATOM 300 O THR A 22 47.536 -19.104 4.049 1.00 1.00 O ATOM 301 CB THR A 22 47.452 -17.175 6.484 1.00 1.00 C ATOM 302 OG1 THR A 22 46.584 -17.778 7.433 1.00 1.00 O ATOM 303 CG2 THR A 22 47.814 -15.763 6.946 1.00 1.00 C ATOM 0 H THR A 22 45.159 -16.296 6.232 1.00 1.00 H new ATOM 0 HA THR A 22 47.356 -16.522 4.432 1.00 1.00 H new ATOM 0 HB THR A 22 48.362 -17.769 6.394 1.00 1.00 H new ATOM 0 HG1 THR A 22 47.032 -17.824 8.303 1.00 1.00 H new ATOM 0 HG21 THR A 22 48.313 -15.814 7.914 1.00 1.00 H new ATOM 0 HG22 THR A 22 48.481 -15.302 6.218 1.00 1.00 H new ATOM 0 HG23 THR A 22 46.907 -15.166 7.036 1.00 1.00 H new ATOM 311 N ASP A 23 45.374 -19.049 4.668 1.00 1.00 N ATOM 312 CA ASP A 23 45.096 -20.390 4.168 1.00 1.00 C ATOM 313 C ASP A 23 44.518 -20.327 2.758 1.00 1.00 C ATOM 314 O ASP A 23 44.951 -21.058 1.866 1.00 1.00 O ATOM 315 CB ASP A 23 44.105 -21.099 5.096 1.00 1.00 C ATOM 316 CG ASP A 23 44.751 -22.344 5.693 1.00 1.00 C ATOM 317 OD1 ASP A 23 45.786 -22.205 6.325 1.00 1.00 O ATOM 318 OD2 ASP A 23 44.201 -23.418 5.513 1.00 1.00 O ATOM 0 H ASP A 23 44.574 -18.578 5.090 1.00 1.00 H new ATOM 0 HA ASP A 23 46.032 -20.948 4.141 1.00 1.00 H new ATOM 0 HB2 ASP A 23 43.793 -20.424 5.892 1.00 1.00 H new ATOM 0 HB3 ASP A 23 43.208 -21.375 4.542 1.00 1.00 H new ATOM 323 N TRP A 24 43.540 -19.449 2.563 1.00 1.00 N ATOM 324 CA TRP A 24 42.910 -19.299 1.255 1.00 1.00 C ATOM 325 C TRP A 24 43.965 -19.238 0.155 1.00 1.00 C ATOM 326 O TRP A 24 43.920 -20.005 -0.806 1.00 1.00 O ATOM 327 CB TRP A 24 42.065 -18.026 1.226 1.00 1.00 C ATOM 328 CG TRP A 24 42.095 -17.440 -0.150 1.00 1.00 C ATOM 329 CD1 TRP A 24 41.349 -17.869 -1.194 1.00 1.00 C ATOM 330 CD2 TRP A 24 42.898 -16.330 -0.648 1.00 1.00 C ATOM 331 NE1 TRP A 24 41.643 -17.093 -2.301 1.00 1.00 N ATOM 332 CE2 TRP A 24 42.591 -16.132 -2.016 1.00 1.00 C ATOM 333 CE3 TRP A 24 43.852 -15.486 -0.053 1.00 1.00 C ATOM 334 CZ2 TRP A 24 43.209 -15.131 -2.765 1.00 1.00 C ATOM 335 CZ3 TRP A 24 44.477 -14.477 -0.805 1.00 1.00 C ATOM 336 CH2 TRP A 24 44.156 -14.300 -2.159 1.00 1.00 C ATOM 0 H TRP A 24 43.168 -18.835 3.287 1.00 1.00 H new ATOM 0 HA TRP A 24 42.270 -20.164 1.080 1.00 1.00 H new ATOM 0 HB2 TRP A 24 41.038 -18.251 1.515 1.00 1.00 H new ATOM 0 HB3 TRP A 24 42.448 -17.305 1.948 1.00 1.00 H new ATOM 0 HD1 TRP A 24 40.640 -18.684 -1.168 1.00 1.00 H new ATOM 0 HE1 TRP A 24 41.211 -17.216 -3.217 1.00 1.00 H new ATOM 0 HE3 TRP A 24 44.106 -15.614 0.989 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 42.958 -14.999 -3.807 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 45.209 -13.834 -0.338 1.00 1.00 H new ATOM 0 HH2 TRP A 24 44.640 -13.523 -2.732 1.00 1.00 H new ATOM 347 N LYS A 25 44.913 -18.319 0.303 1.00 1.00 N ATOM 348 CA LYS A 25 45.975 -18.165 -0.684 1.00 1.00 C ATOM 349 C LYS A 25 46.660 -19.501 -0.948 1.00 1.00 C ATOM 350 O LYS A 25 47.260 -19.704 -2.006 1.00 1.00 O ATOM 351 CB LYS A 25 47.006 -17.150 -0.188 1.00 1.00 C ATOM 352 CG LYS A 25 48.011 -16.855 -1.304 1.00 1.00 C ATOM 353 CD LYS A 25 49.021 -15.813 -0.821 1.00 1.00 C ATOM 354 CE LYS A 25 50.185 -15.731 -1.811 1.00 1.00 C ATOM 355 NZ LYS A 25 50.708 -14.336 -1.848 1.00 1.00 N ATOM 0 H LYS A 25 44.968 -17.674 1.091 1.00 1.00 H new ATOM 0 HA LYS A 25 45.532 -17.808 -1.613 1.00 1.00 H new ATOM 0 HB2 LYS A 25 46.508 -16.231 0.119 1.00 1.00 H new ATOM 0 HB3 LYS A 25 47.524 -17.540 0.688 1.00 1.00 H new ATOM 0 HG2 LYS A 25 48.527 -17.770 -1.594 1.00 1.00 H new ATOM 0 HG3 LYS A 25 47.490 -16.489 -2.189 1.00 1.00 H new ATOM 0 HD2 LYS A 25 48.539 -14.840 -0.729 1.00 1.00 H new ATOM 0 HD3 LYS A 25 49.390 -16.081 0.169 1.00 1.00 H new ATOM 0 HE2 LYS A 25 50.977 -16.420 -1.516 1.00 1.00 H new ATOM 0 HE3 LYS A 25 49.853 -16.033 -2.804 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 51.499 -14.280 -2.521 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 49.951 -13.689 -2.149 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 51.039 -14.064 -0.900 1.00 1.00 H new ATOM 369 N SER A 26 46.570 -20.409 0.017 1.00 1.00 N ATOM 370 CA SER A 26 47.187 -21.724 -0.123 1.00 1.00 C ATOM 371 C SER A 26 46.196 -22.722 -0.715 1.00 1.00 C ATOM 372 O SER A 26 46.505 -23.416 -1.684 1.00 1.00 O ATOM 373 CB SER A 26 47.665 -22.224 1.240 1.00 1.00 C ATOM 374 OG SER A 26 49.063 -22.469 1.186 1.00 1.00 O ATOM 0 H SER A 26 46.080 -20.261 0.899 1.00 1.00 H new ATOM 0 HA SER A 26 48.040 -21.634 -0.796 1.00 1.00 H new ATOM 0 HB2 SER A 26 47.443 -21.485 2.010 1.00 1.00 H new ATOM 0 HB3 SER A 26 47.134 -23.136 1.512 1.00 1.00 H new ATOM 0 HG SER A 26 49.373 -22.788 2.059 1.00 1.00 H new ATOM 380 N SER A 27 45.007 -22.788 -0.126 1.00 1.00 N ATOM 381 CA SER A 27 43.979 -23.707 -0.603 1.00 1.00 C ATOM 382 C SER A 27 43.174 -23.071 -1.732 1.00 1.00 C ATOM 383 O SER A 27 42.134 -23.591 -2.134 1.00 1.00 O ATOM 384 CB SER A 27 43.043 -24.084 0.544 1.00 1.00 C ATOM 385 OG SER A 27 43.790 -24.726 1.569 1.00 1.00 O ATOM 0 H SER A 27 44.732 -22.221 0.676 1.00 1.00 H new ATOM 0 HA SER A 27 44.468 -24.605 -0.982 1.00 1.00 H new ATOM 0 HB2 SER A 27 42.555 -23.193 0.938 1.00 1.00 H new ATOM 0 HB3 SER A 27 42.255 -24.746 0.183 1.00 1.00 H new ATOM 0 HG SER A 27 43.192 -24.967 2.307 1.00 1.00 H new ATOM 391 N GLY A 28 43.662 -21.944 -2.239 1.00 1.00 N ATOM 392 CA GLY A 28 42.977 -21.246 -3.322 1.00 1.00 C ATOM 393 C GLY A 28 43.371 -21.824 -4.677 1.00 1.00 C ATOM 394 O GLY A 28 42.995 -21.293 -5.722 1.00 1.00 O ATOM 0 H GLY A 28 44.522 -21.497 -1.921 1.00 1.00 H new ATOM 0 HA2 GLY A 28 41.898 -21.327 -3.187 1.00 1.00 H new ATOM 0 HA3 GLY A 28 43.223 -20.185 -3.289 1.00 1.00 H new ATOM 398 N ALA A 29 44.129 -22.915 -4.652 1.00 1.00 N ATOM 399 CA ALA A 29 44.569 -23.557 -5.886 1.00 1.00 C ATOM 400 C ALA A 29 43.734 -24.801 -6.172 1.00 1.00 C ATOM 401 O ALA A 29 43.967 -25.502 -7.157 1.00 1.00 O ATOM 402 CB ALA A 29 46.045 -23.946 -5.775 1.00 1.00 C ATOM 0 H ALA A 29 44.450 -23.371 -3.798 1.00 1.00 H new ATOM 0 HA ALA A 29 44.440 -22.851 -6.706 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.366 -24.425 -6.700 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.645 -23.052 -5.602 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.177 -24.638 -4.944 1.00 1.00 H new ATOM 408 N LEU A 30 42.761 -25.069 -5.306 1.00 1.00 N ATOM 409 CA LEU A 30 41.896 -26.232 -5.476 1.00 1.00 C ATOM 410 C LEU A 30 40.437 -25.858 -5.235 1.00 1.00 C ATOM 411 O LEU A 30 39.548 -26.706 -5.316 1.00 1.00 O ATOM 412 CB LEU A 30 42.310 -27.335 -4.499 1.00 1.00 C ATOM 413 CG LEU A 30 42.152 -26.831 -3.063 1.00 1.00 C ATOM 414 CD1 LEU A 30 40.905 -27.456 -2.436 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.385 -27.227 -2.248 1.00 1.00 C ATOM 0 H LEU A 30 42.553 -24.501 -4.485 1.00 1.00 H new ATOM 0 HA LEU A 30 42.001 -26.592 -6.499 1.00 1.00 H new ATOM 0 HB2 LEU A 30 41.696 -28.222 -4.654 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.344 -27.628 -4.681 1.00 1.00 H new ATOM 0 HG LEU A 30 42.050 -25.746 -3.067 1.00 1.00 H new ATOM 0 HD11 LEU A 30 40.793 -27.097 -1.413 1.00 1.00 H new ATOM 0 HD12 LEU A 30 40.026 -27.176 -3.017 1.00 1.00 H new ATOM 0 HD13 LEU A 30 41.006 -28.541 -2.430 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.275 -26.869 -1.224 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.485 -28.312 -2.244 1.00 1.00 H new ATOM 0 HD23 LEU A 30 44.274 -26.782 -2.694 1.00 1.00 H new ATOM 446 N PRO A 32 38.699 -23.535 -7.078 1.00 1.00 N ATOM 447 CA PRO A 32 38.000 -23.329 -8.383 1.00 1.00 C ATOM 448 C PRO A 32 37.280 -24.590 -8.854 1.00 1.00 C ATOM 449 O PRO A 32 36.110 -24.543 -9.233 1.00 1.00 O ATOM 450 CB PRO A 32 39.119 -22.945 -9.357 1.00 1.00 C ATOM 451 CG PRO A 32 40.254 -22.486 -8.505 1.00 1.00 C ATOM 452 CD PRO A 32 40.139 -23.251 -7.190 1.00 1.00 C ATOM 0 HA PRO A 32 37.224 -22.567 -8.307 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.411 -23.795 -9.973 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.794 -22.156 -10.035 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.210 -22.687 -8.989 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.202 -21.411 -8.335 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.728 -24.168 -7.207 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.497 -22.658 -6.349 1.00 1.00 H new ATOM 460 N ALA A 33 37.988 -25.715 -8.829 1.00 1.00 N ATOM 461 CA ALA A 33 37.406 -26.980 -9.256 1.00 1.00 C ATOM 462 C ALA A 33 35.987 -27.126 -8.718 1.00 1.00 C ATOM 463 O ALA A 33 35.018 -27.088 -9.478 1.00 1.00 O ATOM 464 CB ALA A 33 38.264 -28.145 -8.759 1.00 1.00 C ATOM 0 H ALA A 33 38.958 -25.776 -8.520 1.00 1.00 H new ATOM 0 HA ALA A 33 37.373 -26.993 -10.345 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.821 -29.087 -9.083 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.270 -28.057 -9.169 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.313 -28.122 -7.670 1.00 1.00 H new ATOM 470 N ILE A 34 35.870 -27.289 -7.404 1.00 1.00 N ATOM 471 CA ILE A 34 34.561 -27.436 -6.779 1.00 1.00 C ATOM 472 C ILE A 34 33.612 -26.357 -7.285 1.00 1.00 C ATOM 473 O ILE A 34 32.527 -26.655 -7.784 1.00 1.00 O ATOM 474 CB ILE A 34 34.698 -27.339 -5.256 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.063 -28.718 -4.693 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.380 -26.856 -4.640 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.791 -29.524 -4.405 1.00 1.00 C ATOM 0 H ILE A 34 36.658 -27.322 -6.757 1.00 1.00 H new ATOM 0 HA ILE A 34 34.153 -28.413 -7.040 1.00 1.00 H new ATOM 0 HB ILE A 34 35.483 -26.625 -5.008 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.690 -29.255 -5.405 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.645 -28.603 -3.779 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.487 -26.790 -3.557 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.130 -25.874 -5.040 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.585 -27.560 -4.884 1.00 1.00 H new ATOM 0 HD11 ILE A 34 34.062 -30.501 -4.006 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.180 -28.991 -3.677 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.225 -29.653 -5.328 1.00 1.00 H new ATOM 489 N TYR A 35 34.030 -25.102 -7.157 1.00 1.00 N ATOM 490 CA TYR A 35 33.210 -23.987 -7.609 1.00 1.00 C ATOM 491 C TYR A 35 32.570 -24.309 -8.954 1.00 1.00 C ATOM 492 O TYR A 35 31.350 -24.396 -9.068 1.00 1.00 O ATOM 493 CB TYR A 35 34.066 -22.727 -7.741 1.00 1.00 C ATOM 494 CG TYR A 35 33.663 -21.730 -6.681 1.00 1.00 C ATOM 495 CD1 TYR A 35 34.028 -21.940 -5.347 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.923 -20.595 -7.034 1.00 1.00 C ATOM 497 CE1 TYR A 35 33.653 -21.015 -4.364 1.00 1.00 C ATOM 498 CE2 TYR A 35 32.547 -19.670 -6.053 1.00 1.00 C ATOM 499 CZ TYR A 35 32.912 -19.880 -4.718 1.00 1.00 C ATOM 500 OH TYR A 35 32.543 -18.969 -3.749 1.00 1.00 O ATOM 0 H TYR A 35 34.925 -24.834 -6.747 1.00 1.00 H new ATOM 0 HA TYR A 35 32.424 -23.816 -6.873 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.121 -22.979 -7.636 1.00 1.00 H new ATOM 0 HB3 TYR A 35 33.940 -22.291 -8.732 1.00 1.00 H new ATOM 0 HD1 TYR A 35 34.599 -22.815 -5.075 1.00 1.00 H new ATOM 0 HD2 TYR A 35 32.642 -20.433 -8.064 1.00 1.00 H new ATOM 0 HE1 TYR A 35 33.935 -21.177 -3.334 1.00 1.00 H new ATOM 0 HE2 TYR A 35 31.976 -18.795 -6.326 1.00 1.00 H new ATOM 0 HH TYR A 35 32.035 -18.240 -4.162 1.00 1.00 H new ATOM 510 N MET A 36 33.407 -24.487 -9.971 1.00 1.00 N ATOM 511 CA MET A 36 32.917 -24.801 -11.307 1.00 1.00 C ATOM 512 C MET A 36 31.829 -25.869 -11.248 1.00 1.00 C ATOM 513 O MET A 36 30.675 -25.613 -11.591 1.00 1.00 O ATOM 514 CB MET A 36 34.070 -25.295 -12.182 1.00 1.00 C ATOM 515 CG MET A 36 34.574 -24.148 -13.057 1.00 1.00 C ATOM 516 SD MET A 36 35.051 -22.752 -12.007 1.00 1.00 S ATOM 517 CE MET A 36 34.021 -21.501 -12.812 1.00 1.00 C ATOM 0 H MET A 36 34.422 -24.420 -9.896 1.00 1.00 H new ATOM 0 HA MET A 36 32.493 -23.894 -11.738 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.879 -25.672 -11.557 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.737 -26.124 -12.807 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.426 -24.477 -13.652 1.00 1.00 H new ATOM 0 HG3 MET A 36 33.796 -23.842 -13.757 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.160 -20.541 -12.316 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.308 -21.413 -13.860 1.00 1.00 H new ATOM 0 HE3 MET A 36 32.973 -21.795 -12.746 1.00 1.00 H new ATOM 527 N LEU A 37 32.206 -27.068 -10.816 1.00 1.00 N ATOM 528 CA LEU A 37 31.256 -28.170 -10.721 1.00 1.00 C ATOM 529 C LEU A 37 30.020 -27.760 -9.924 1.00 1.00 C ATOM 530 O LEU A 37 28.944 -28.332 -10.101 1.00 1.00 O ATOM 531 CB LEU A 37 31.919 -29.376 -10.052 1.00 1.00 C ATOM 532 CG LEU A 37 30.918 -30.530 -9.968 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.601 -31.830 -10.395 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.420 -30.667 -8.528 1.00 1.00 C ATOM 0 H LEU A 37 33.156 -27.300 -10.528 1.00 1.00 H new ATOM 0 HA LEU A 37 30.945 -28.437 -11.731 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.797 -29.683 -10.621 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.264 -29.107 -9.054 1.00 1.00 H new ATOM 0 HG LEU A 37 30.075 -30.328 -10.628 1.00 1.00 H new ATOM 0 HD11 LEU A 37 30.888 -32.652 -10.335 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.958 -31.733 -11.420 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.444 -32.032 -9.734 1.00 1.00 H new ATOM 0 HD21 LEU A 37 29.707 -31.489 -8.466 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.264 -30.869 -7.869 1.00 1.00 H new ATOM 0 HD23 LEU A 37 29.934 -29.741 -8.221 1.00 1.00 H new ATOM 546 N VAL A 38 30.181 -26.775 -9.046 1.00 1.00 N ATOM 547 CA VAL A 38 29.067 -26.305 -8.224 1.00 1.00 C ATOM 548 C VAL A 38 28.561 -24.949 -8.716 1.00 1.00 C ATOM 549 O VAL A 38 27.723 -24.320 -8.068 1.00 1.00 O ATOM 550 CB VAL A 38 29.512 -26.189 -6.765 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.353 -25.668 -5.913 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.937 -27.567 -6.253 1.00 1.00 C ATOM 0 H VAL A 38 31.063 -26.289 -8.885 1.00 1.00 H new ATOM 0 HA VAL A 38 28.254 -27.027 -8.302 1.00 1.00 H new ATOM 0 HB VAL A 38 30.351 -25.497 -6.697 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.673 -25.586 -4.874 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.047 -24.687 -6.276 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.513 -26.359 -5.981 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.255 -27.487 -5.213 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.096 -28.257 -6.323 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.764 -27.941 -6.857 1.00 1.00 H new ATOM 562 N PHE A 39 29.076 -24.505 -9.861 1.00 1.00 N ATOM 563 CA PHE A 39 28.672 -23.222 -10.430 1.00 1.00 C ATOM 564 C PHE A 39 27.952 -23.419 -11.761 1.00 1.00 C ATOM 565 O PHE A 39 27.186 -22.559 -12.193 1.00 1.00 O ATOM 566 CB PHE A 39 29.901 -22.336 -10.641 1.00 1.00 C ATOM 567 CG PHE A 39 29.461 -20.935 -10.996 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.023 -20.063 -9.992 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.493 -20.508 -12.328 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.618 -18.765 -10.320 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.087 -19.209 -12.657 1.00 1.00 C ATOM 572 CZ PHE A 39 28.649 -18.337 -11.653 1.00 1.00 C ATOM 0 H PHE A 39 29.770 -25.012 -10.410 1.00 1.00 H new ATOM 0 HA PHE A 39 27.988 -22.740 -9.732 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.509 -22.319 -9.736 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.524 -22.745 -11.436 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.998 -20.393 -8.964 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.831 -21.180 -13.103 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.281 -18.093 -9.545 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.112 -18.880 -13.685 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.335 -17.335 -11.906 1.00 1.00 H new ATOM 582 N LEU A 40 28.206 -24.552 -12.407 1.00 1.00 N ATOM 583 CA LEU A 40 27.575 -24.845 -13.690 1.00 1.00 C ATOM 584 C LEU A 40 26.472 -25.885 -13.523 1.00 1.00 C ATOM 585 O LEU A 40 25.839 -26.291 -14.497 1.00 1.00 O ATOM 586 CB LEU A 40 28.619 -25.361 -14.683 1.00 1.00 C ATOM 587 CG LEU A 40 29.283 -26.623 -14.126 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.714 -27.856 -14.833 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.793 -26.556 -14.368 1.00 1.00 C ATOM 0 H LEU A 40 28.838 -25.277 -12.068 1.00 1.00 H new ATOM 0 HA LEU A 40 27.135 -23.924 -14.072 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.147 -25.580 -15.641 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.371 -24.594 -14.866 1.00 1.00 H new ATOM 0 HG LEU A 40 29.086 -26.691 -13.056 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.187 -28.754 -14.436 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.638 -27.908 -14.665 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.911 -27.785 -15.903 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.265 -27.455 -13.971 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.987 -26.486 -15.438 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.203 -25.679 -13.867 1.00 1.00 H new ATOM 601 N LEU A 41 26.254 -26.318 -12.286 1.00 1.00 N ATOM 602 CA LEU A 41 25.230 -27.320 -12.009 1.00 1.00 C ATOM 603 C LEU A 41 23.973 -26.683 -11.420 1.00 1.00 C ATOM 604 O LEU A 41 22.896 -26.756 -12.012 1.00 1.00 O ATOM 605 CB LEU A 41 25.772 -28.362 -11.027 1.00 1.00 C ATOM 606 CG LEU A 41 26.086 -29.663 -11.773 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.828 -30.619 -10.837 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.784 -30.322 -12.239 1.00 1.00 C ATOM 0 H LEU A 41 26.767 -25.995 -11.466 1.00 1.00 H new ATOM 0 HA LEU A 41 24.967 -27.797 -12.953 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.672 -27.984 -10.541 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.040 -28.550 -10.241 1.00 1.00 H new ATOM 0 HG LEU A 41 26.708 -29.438 -12.640 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.052 -31.545 -11.366 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.758 -30.156 -10.506 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.204 -30.838 -9.971 1.00 1.00 H new ATOM 0 HD21 LEU A 41 25.013 -31.247 -12.769 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.159 -30.545 -11.374 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.252 -29.644 -12.906 1.00 1.00 H new ATOM 620 N GLY A 42 24.111 -26.077 -10.245 1.00 1.00 N ATOM 621 CA GLY A 42 22.969 -25.455 -9.581 1.00 1.00 C ATOM 622 C GLY A 42 22.955 -23.939 -9.764 1.00 1.00 C ATOM 623 O GLY A 42 22.163 -23.245 -9.126 1.00 1.00 O ATOM 0 H GLY A 42 24.992 -26.003 -9.737 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.045 -25.876 -9.978 1.00 1.00 H new ATOM 0 HA3 GLY A 42 22.996 -25.691 -8.517 1.00 1.00 H new ATOM 627 N THR A 43 23.825 -23.430 -10.633 1.00 1.00 N ATOM 628 CA THR A 43 23.885 -21.991 -10.878 1.00 1.00 C ATOM 629 C THR A 43 23.910 -21.700 -12.377 1.00 1.00 C ATOM 630 O THR A 43 24.472 -20.697 -12.818 1.00 1.00 O ATOM 631 CB THR A 43 25.125 -21.396 -10.207 1.00 1.00 C ATOM 632 OG1 THR A 43 25.710 -22.370 -9.354 1.00 1.00 O ATOM 633 CG2 THR A 43 24.722 -20.172 -9.383 1.00 1.00 C ATOM 0 H THR A 43 24.490 -23.984 -11.173 1.00 1.00 H new ATOM 0 HA THR A 43 22.994 -21.531 -10.452 1.00 1.00 H new ATOM 0 HB THR A 43 25.845 -21.098 -10.969 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.287 -21.926 -8.698 1.00 1.00 H new ATOM 0 HG21 THR A 43 25.605 -19.748 -8.905 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.270 -19.426 -10.037 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.003 -20.468 -8.619 1.00 1.00 H new ATOM 641 N THR A 44 23.289 -22.583 -13.153 1.00 1.00 N ATOM 642 CA THR A 44 23.235 -22.414 -14.601 1.00 1.00 C ATOM 643 C THR A 44 21.825 -22.692 -15.113 1.00 1.00 C ATOM 644 O THR A 44 21.267 -21.907 -15.878 1.00 1.00 O ATOM 645 CB THR A 44 24.230 -23.362 -15.277 1.00 1.00 C ATOM 646 OG1 THR A 44 25.516 -22.758 -15.294 1.00 1.00 O ATOM 647 CG2 THR A 44 23.785 -23.650 -16.712 1.00 1.00 C ATOM 0 H THR A 44 22.818 -23.419 -12.806 1.00 1.00 H new ATOM 0 HA THR A 44 23.502 -21.385 -14.843 1.00 1.00 H new ATOM 0 HB THR A 44 24.269 -24.298 -14.720 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.551 -22.044 -14.624 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.498 -24.325 -17.186 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.799 -24.114 -16.701 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.741 -22.717 -17.273 1.00 1.00 H new ATOM 655 N GLY A 45 21.257 -23.813 -14.681 1.00 1.00 N ATOM 656 CA GLY A 45 19.910 -24.188 -15.095 1.00 1.00 C ATOM 657 C GLY A 45 18.918 -23.980 -13.958 1.00 1.00 C ATOM 658 O GLY A 45 17.724 -24.237 -14.107 1.00 1.00 O ATOM 0 H GLY A 45 21.706 -24.475 -14.048 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.611 -23.593 -15.958 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.898 -25.232 -15.408 1.00 1.00 H new ATOM 662 N ASN A 46 19.422 -23.513 -12.820 1.00 1.00 N ATOM 663 CA ASN A 46 18.574 -23.272 -11.659 1.00 1.00 C ATOM 664 C ASN A 46 18.277 -21.783 -11.510 1.00 1.00 C ATOM 665 O ASN A 46 17.119 -21.368 -11.516 1.00 1.00 O ATOM 666 CB ASN A 46 19.262 -23.786 -10.393 1.00 1.00 C ATOM 667 CG ASN A 46 18.840 -25.225 -10.119 1.00 1.00 C ATOM 668 OD1 ASN A 46 19.615 -26.206 -10.494 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 17.775 -25.462 -9.549 1.00 1.00 N flip ATOM 0 H ASN A 46 20.408 -23.295 -12.678 1.00 1.00 H new ATOM 0 HA ASN A 46 17.634 -23.805 -11.804 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.344 -23.732 -10.510 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.001 -23.154 -9.545 1.00 1.00 H new ATOM 0 HD21 ASN A 46 17.171 -24.694 -9.257 1.00 1.00 H new ATOM 0 HD22 ASN A 46 17.497 -26.427 -9.369 1.00 1.00 H new ATOM 676 N GLY A 47 19.332 -20.986 -11.374 1.00 1.00 N ATOM 677 CA GLY A 47 19.173 -19.545 -11.222 1.00 1.00 C ATOM 678 C GLY A 47 18.325 -18.972 -12.351 1.00 1.00 C ATOM 679 O GLY A 47 17.426 -18.164 -12.116 1.00 1.00 O ATOM 0 H GLY A 47 20.299 -21.311 -11.366 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.705 -19.325 -10.262 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.152 -19.065 -11.217 1.00 1.00 H new ATOM 683 N LEU A 48 18.616 -19.395 -13.577 1.00 1.00 N ATOM 684 CA LEU A 48 17.871 -18.916 -14.735 1.00 1.00 C ATOM 685 C LEU A 48 16.388 -19.241 -14.583 1.00 1.00 C ATOM 686 O LEU A 48 15.532 -18.368 -14.730 1.00 1.00 O ATOM 687 CB LEU A 48 18.424 -19.565 -16.012 1.00 1.00 C ATOM 688 CG LEU A 48 17.541 -19.217 -17.219 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.342 -17.702 -17.302 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.224 -19.706 -18.498 1.00 1.00 C ATOM 0 H LEU A 48 19.356 -20.063 -13.793 1.00 1.00 H new ATOM 0 HA LEU A 48 17.984 -17.834 -14.805 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.443 -19.222 -16.189 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.469 -20.647 -15.887 1.00 1.00 H new ATOM 0 HG LEU A 48 16.571 -19.700 -17.106 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.715 -17.464 -18.161 1.00 1.00 H new ATOM 0 HD12 LEU A 48 16.860 -17.348 -16.391 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.310 -17.213 -17.413 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.602 -19.462 -19.359 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.194 -19.219 -18.601 1.00 1.00 H new ATOM 0 HD23 LEU A 48 18.364 -20.786 -18.446 1.00 1.00 H new ATOM 702 N VAL A 49 16.091 -20.502 -14.288 1.00 1.00 N ATOM 703 CA VAL A 49 14.708 -20.932 -14.118 1.00 1.00 C ATOM 704 C VAL A 49 14.041 -20.154 -12.988 1.00 1.00 C ATOM 705 O VAL A 49 13.148 -19.340 -13.223 1.00 1.00 O ATOM 706 CB VAL A 49 14.659 -22.428 -13.808 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.322 -22.771 -13.148 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.801 -23.222 -15.109 1.00 1.00 C ATOM 0 H VAL A 49 16.784 -21.240 -14.162 1.00 1.00 H new ATOM 0 HA VAL A 49 14.170 -20.737 -15.046 1.00 1.00 H new ATOM 0 HB VAL A 49 15.474 -22.685 -13.132 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.288 -23.838 -12.927 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.218 -22.206 -12.222 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.506 -22.514 -13.824 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.766 -24.289 -14.890 1.00 1.00 H new ATOM 0 HG22 VAL A 49 13.985 -22.964 -15.784 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.753 -22.979 -15.581 1.00 1.00 H new ATOM 718 N LEU A 50 14.481 -20.411 -11.760 1.00 1.00 N ATOM 719 CA LEU A 50 13.920 -19.729 -10.600 1.00 1.00 C ATOM 720 C LEU A 50 13.793 -18.232 -10.867 1.00 1.00 C ATOM 721 O LEU A 50 12.929 -17.562 -10.301 1.00 1.00 O ATOM 722 CB LEU A 50 14.814 -19.957 -9.378 1.00 1.00 C ATOM 723 CG LEU A 50 14.977 -21.460 -9.129 1.00 1.00 C ATOM 724 CD1 LEU A 50 15.921 -21.680 -7.946 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.616 -22.086 -8.814 1.00 1.00 C ATOM 0 H LEU A 50 15.219 -21.081 -11.544 1.00 1.00 H new ATOM 0 HA LEU A 50 12.928 -20.137 -10.407 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.789 -19.498 -9.538 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.377 -19.479 -8.501 1.00 1.00 H new ATOM 0 HG LEU A 50 15.391 -21.928 -10.022 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.038 -22.749 -7.768 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.893 -21.241 -8.170 1.00 1.00 H new ATOM 0 HD13 LEU A 50 15.506 -21.207 -7.056 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.739 -23.155 -8.638 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.197 -21.617 -7.923 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.941 -21.932 -9.656 1.00 1.00 H new ATOM 737 N TRP A 51 14.659 -17.715 -11.733 1.00 1.00 N ATOM 738 CA TRP A 51 14.635 -16.297 -12.068 1.00 1.00 C ATOM 739 C TRP A 51 13.540 -16.004 -13.089 1.00 1.00 C ATOM 740 O TRP A 51 12.753 -15.073 -12.921 1.00 1.00 O ATOM 741 CB TRP A 51 15.991 -15.874 -12.634 1.00 1.00 C ATOM 742 CG TRP A 51 15.904 -14.472 -13.144 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.189 -13.365 -12.420 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.513 -14.006 -14.467 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.998 -12.249 -13.215 1.00 1.00 N ATOM 746 CE2 TRP A 51 15.581 -12.593 -14.486 1.00 1.00 C ATOM 747 CE3 TRP A 51 15.109 -14.666 -15.642 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.259 -11.860 -15.630 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.786 -13.932 -16.794 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.861 -12.531 -16.788 1.00 1.00 C ATOM 0 H TRP A 51 15.381 -18.253 -12.212 1.00 1.00 H new ATOM 0 HA TRP A 51 14.427 -15.731 -11.160 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.757 -15.944 -11.862 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.287 -16.547 -13.439 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.513 -13.354 -11.390 1.00 1.00 H new ATOM 0 HE1 TRP A 51 16.147 -11.290 -12.901 1.00 1.00 H new ATOM 0 HE3 TRP A 51 15.047 -15.744 -15.658 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.317 -10.782 -15.619 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.478 -14.449 -17.691 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.611 -11.972 -17.678 1.00 1.00 H new ATOM 761 N THR A 52 13.495 -16.807 -14.147 1.00 1.00 N ATOM 762 CA THR A 52 12.491 -16.625 -15.189 1.00 1.00 C ATOM 763 C THR A 52 11.094 -16.881 -14.633 1.00 1.00 C ATOM 764 O THR A 52 10.143 -16.175 -14.966 1.00 1.00 O ATOM 765 CB THR A 52 12.765 -17.581 -16.351 1.00 1.00 C ATOM 766 OG1 THR A 52 13.773 -17.032 -17.186 1.00 1.00 O ATOM 767 CG2 THR A 52 11.482 -17.786 -17.160 1.00 1.00 C ATOM 0 H THR A 52 14.136 -17.584 -14.305 1.00 1.00 H new ATOM 0 HA THR A 52 12.545 -15.597 -15.547 1.00 1.00 H new ATOM 0 HB THR A 52 13.101 -18.541 -15.960 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.977 -16.119 -16.895 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.679 -18.467 -17.988 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.710 -18.209 -16.517 1.00 1.00 H new ATOM 0 HG23 THR A 52 11.142 -16.827 -17.552 1.00 1.00 H new ATOM 775 N VAL A 53 10.978 -17.897 -13.783 1.00 1.00 N ATOM 776 CA VAL A 53 9.694 -18.240 -13.188 1.00 1.00 C ATOM 777 C VAL A 53 9.175 -17.092 -12.327 1.00 1.00 C ATOM 778 O VAL A 53 8.005 -16.719 -12.412 1.00 1.00 O ATOM 779 CB VAL A 53 9.835 -19.498 -12.330 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.667 -19.580 -11.345 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.825 -20.734 -13.234 1.00 1.00 C ATOM 0 H VAL A 53 11.753 -18.493 -13.493 1.00 1.00 H new ATOM 0 HA VAL A 53 8.982 -18.426 -13.993 1.00 1.00 H new ATOM 0 HB VAL A 53 10.774 -19.457 -11.777 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.769 -20.477 -10.734 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.671 -18.700 -10.701 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.728 -19.621 -11.897 1.00 1.00 H new ATOM 0 HG21 VAL A 53 9.925 -21.632 -12.624 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.886 -20.774 -13.786 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.657 -20.678 -13.936 1.00 1.00 H new ATOM 791 N PHE A 54 10.054 -16.538 -11.499 1.00 1.00 N ATOM 792 CA PHE A 54 9.675 -15.434 -10.626 1.00 1.00 C ATOM 793 C PHE A 54 9.140 -14.261 -11.442 1.00 1.00 C ATOM 794 O PHE A 54 8.528 -13.342 -10.896 1.00 1.00 O ATOM 795 CB PHE A 54 10.884 -14.977 -9.807 1.00 1.00 C ATOM 796 CG PHE A 54 10.629 -15.242 -8.344 1.00 1.00 C ATOM 797 CD1 PHE A 54 9.718 -14.447 -7.637 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.302 -16.283 -7.692 1.00 1.00 C ATOM 799 CE1 PHE A 54 9.480 -14.693 -6.280 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.065 -16.528 -6.335 1.00 1.00 C ATOM 801 CZ PHE A 54 10.153 -15.733 -5.628 1.00 1.00 C ATOM 0 H PHE A 54 11.027 -16.833 -11.414 1.00 1.00 H new ATOM 0 HA PHE A 54 8.890 -15.782 -9.954 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.779 -15.507 -10.133 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.066 -13.915 -9.969 1.00 1.00 H new ATOM 0 HD1 PHE A 54 9.199 -13.644 -8.139 1.00 1.00 H new ATOM 0 HD2 PHE A 54 12.004 -16.897 -8.237 1.00 1.00 H new ATOM 0 HE1 PHE A 54 8.777 -14.080 -5.736 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.585 -17.330 -5.832 1.00 1.00 H new ATOM 0 HZ PHE A 54 9.969 -15.923 -4.581 1.00 1.00 H new ATOM 811 N ARG A 55 9.377 -14.300 -12.751 1.00 1.00 N ATOM 812 CA ARG A 55 8.920 -13.233 -13.638 1.00 1.00 C ATOM 813 C ARG A 55 7.806 -13.729 -14.555 1.00 1.00 C ATOM 814 O ARG A 55 7.331 -12.988 -15.417 1.00 1.00 O ATOM 815 CB ARG A 55 10.092 -12.724 -14.482 1.00 1.00 C ATOM 816 CG ARG A 55 10.829 -11.612 -13.727 1.00 1.00 C ATOM 817 CD ARG A 55 12.312 -11.629 -14.104 1.00 1.00 C ATOM 818 NE ARG A 55 13.039 -12.548 -13.234 1.00 1.00 N ATOM 819 CZ ARG A 55 13.197 -12.287 -11.940 1.00 1.00 C ATOM 820 NH1 ARG A 55 12.716 -11.185 -11.433 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.835 -13.133 -11.178 1.00 1.00 N ATOM 0 H ARG A 55 9.880 -15.054 -13.219 1.00 1.00 H new ATOM 0 HA ARG A 55 8.529 -12.421 -13.026 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.777 -13.543 -14.702 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.728 -12.348 -15.438 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.393 -10.643 -13.970 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.715 -11.752 -12.652 1.00 1.00 H new ATOM 0 HD2 ARG A 55 12.427 -11.933 -15.144 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.729 -10.626 -14.016 1.00 1.00 H new ATOM 0 HE ARG A 55 13.432 -13.404 -13.625 1.00 1.00 H new ATOM 0 HH11 ARG A 55 12.219 -10.524 -12.029 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.837 -10.985 -10.440 1.00 1.00 H new ATOM 0 HH21 ARG A 55 14.212 -13.993 -11.575 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.957 -12.934 -10.185 1.00 1.00 H new ATOM 835 N LYS A 56 7.391 -14.979 -14.361 1.00 1.00 N ATOM 836 CA LYS A 56 6.325 -15.562 -15.174 1.00 1.00 C ATOM 837 C LYS A 56 5.142 -15.957 -14.293 1.00 1.00 C ATOM 838 O LYS A 56 4.000 -15.986 -14.749 1.00 1.00 O ATOM 839 CB LYS A 56 6.861 -16.780 -15.946 1.00 1.00 C ATOM 840 CG LYS A 56 6.453 -18.093 -15.252 1.00 1.00 C ATOM 841 CD LYS A 56 7.209 -19.275 -15.875 1.00 1.00 C ATOM 842 CE LYS A 56 6.496 -19.728 -17.152 1.00 1.00 C ATOM 843 NZ LYS A 56 7.214 -20.898 -17.732 1.00 1.00 N ATOM 0 H LYS A 56 7.774 -15.605 -13.652 1.00 1.00 H new ATOM 0 HA LYS A 56 5.980 -14.819 -15.893 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.476 -16.768 -16.966 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.947 -16.723 -16.015 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.671 -18.033 -14.186 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.378 -18.246 -15.349 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.234 -18.984 -16.103 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.263 -20.100 -15.165 1.00 1.00 H new ATOM 0 HE2 LYS A 56 5.463 -19.995 -16.929 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.466 -18.912 -17.874 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 6.731 -21.207 -18.600 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 8.192 -20.628 -17.958 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 7.221 -21.677 -17.043 1.00 1.00 H new ATOM 857 N LYS A 57 5.427 -16.259 -13.031 1.00 1.00 N ATOM 858 CA LYS A 57 4.380 -16.650 -12.093 1.00 1.00 C ATOM 859 C LYS A 57 4.018 -15.483 -11.181 1.00 1.00 C ATOM 860 O LYS A 57 2.867 -15.337 -10.771 1.00 1.00 O ATOM 861 CB LYS A 57 4.850 -17.836 -11.249 1.00 1.00 C ATOM 862 CG LYS A 57 3.640 -18.525 -10.618 1.00 1.00 C ATOM 863 CD LYS A 57 4.058 -19.198 -9.310 1.00 1.00 C ATOM 864 CE LYS A 57 2.866 -19.953 -8.719 1.00 1.00 C ATOM 865 NZ LYS A 57 3.175 -21.409 -8.671 1.00 1.00 N ATOM 0 H LYS A 57 6.367 -16.241 -12.636 1.00 1.00 H new ATOM 0 HA LYS A 57 3.496 -16.940 -12.662 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.401 -18.542 -11.870 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.534 -17.494 -10.472 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.852 -17.796 -10.428 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.231 -19.265 -11.305 1.00 1.00 H new ATOM 0 HD2 LYS A 57 4.884 -19.886 -9.491 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.415 -18.450 -8.602 1.00 1.00 H new ATOM 0 HE2 LYS A 57 2.648 -19.583 -7.717 1.00 1.00 H new ATOM 0 HE3 LYS A 57 1.976 -19.779 -9.323 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 2.365 -21.923 -8.269 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 3.362 -21.756 -9.633 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.014 -21.566 -8.077 1.00 1.00 H new ATOM 879 N GLY A 58 5.009 -14.655 -10.867 1.00 1.00 N ATOM 880 CA GLY A 58 4.783 -13.502 -10.003 1.00 1.00 C ATOM 881 C GLY A 58 4.188 -12.341 -10.790 1.00 1.00 C ATOM 882 O GLY A 58 3.438 -11.530 -10.249 1.00 1.00 O ATOM 0 H GLY A 58 5.969 -14.759 -11.195 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.111 -13.778 -9.190 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.724 -13.194 -9.548 1.00 1.00 H new ATOM 886 N HIS A 59 4.528 -12.269 -12.073 1.00 1.00 N ATOM 887 CA HIS A 59 4.020 -11.201 -12.927 1.00 1.00 C ATOM 888 C HIS A 59 2.498 -11.249 -12.996 1.00 1.00 C ATOM 889 O HIS A 59 1.856 -10.294 -13.436 1.00 1.00 O ATOM 890 CB HIS A 59 4.602 -11.338 -14.335 1.00 1.00 C ATOM 891 CG HIS A 59 3.493 -11.622 -15.312 1.00 1.00 C ATOM 892 ND1 HIS A 59 2.938 -10.632 -16.108 1.00 1.00 N ATOM 893 CD2 HIS A 59 2.826 -12.778 -15.633 1.00 1.00 C ATOM 894 CE1 HIS A 59 1.982 -11.205 -16.862 1.00 1.00 C ATOM 895 NE2 HIS A 59 1.873 -12.512 -16.611 1.00 1.00 N ATOM 0 H HIS A 59 5.147 -12.931 -12.541 1.00 1.00 H new ATOM 0 HA HIS A 59 4.322 -10.245 -12.501 1.00 1.00 H new ATOM 0 HB2 HIS A 59 5.122 -10.422 -14.615 1.00 1.00 H new ATOM 0 HB3 HIS A 59 5.337 -12.142 -14.359 1.00 1.00 H new ATOM 0 HD2 HIS A 59 3.013 -13.747 -15.193 1.00 1.00 H new ATOM 0 HE1 HIS A 59 1.377 -10.673 -17.582 1.00 1.00 H new ATOM 0 HE2 HIS A 59 1.229 -13.174 -17.044 1.00 1.00 H new