USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 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 Set 1.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=0.48) USER MOD Single : A 17 SER OG : rot -37:sc= 0.295 USER MOD Single : A 19 CYS SG : rot -30:sc= 0.0139 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 93:sc= 0.405 USER MOD Single : A 27 SER OG : rot 180:sc=0.000674 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 -150:sc= -0.487 USER MOD Single : A 44 THR OG1 : rot 20:sc= -0.476 USER MOD Single : A 46 ASN : amide:sc= -0.442 X(o=-0.44,f=0) USER MOD Single : A 52 THR OG1 : rot 77:sc= 0.252 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= -0.422 X(o=-0.42,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 49.724 -6.163 13.072 1.00 1.00 N ATOM 165 CA GLY A 12 49.839 -7.357 13.903 1.00 1.00 C ATOM 166 C GLY A 12 48.619 -8.256 13.733 1.00 1.00 C ATOM 167 O GLY A 12 48.225 -8.963 14.662 1.00 1.00 O ATOM 0 HA2 GLY A 12 50.741 -7.907 13.635 1.00 1.00 H new ATOM 0 HA3 GLY A 12 49.941 -7.069 14.949 1.00 1.00 H new ATOM 171 N ALA A 13 48.027 -8.223 12.542 1.00 1.00 N ATOM 172 CA ALA A 13 46.851 -9.038 12.254 1.00 1.00 C ATOM 173 C ALA A 13 47.059 -9.848 10.978 1.00 1.00 C ATOM 174 O ALA A 13 46.488 -10.927 10.817 1.00 1.00 O ATOM 175 CB ALA A 13 45.622 -8.141 12.094 1.00 1.00 C ATOM 0 H ALA A 13 48.341 -7.643 11.764 1.00 1.00 H new ATOM 0 HA ALA A 13 46.696 -9.725 13.086 1.00 1.00 H new ATOM 0 HB1 ALA A 13 44.748 -8.756 11.879 1.00 1.00 H new ATOM 0 HB2 ALA A 13 45.456 -7.584 13.016 1.00 1.00 H new ATOM 0 HB3 ALA A 13 45.785 -7.443 11.273 1.00 1.00 H new ATOM 181 N ASP A 14 47.880 -9.324 10.075 1.00 1.00 N ATOM 182 CA ASP A 14 48.154 -10.009 8.817 1.00 1.00 C ATOM 183 C ASP A 14 49.453 -10.804 8.912 1.00 1.00 C ATOM 184 O ASP A 14 49.631 -11.807 8.220 1.00 1.00 O ATOM 185 CB ASP A 14 48.258 -8.992 7.679 1.00 1.00 C ATOM 186 CG ASP A 14 46.982 -8.162 7.603 1.00 1.00 C ATOM 187 OD1 ASP A 14 46.201 -8.226 8.538 1.00 1.00 O ATOM 188 OD2 ASP A 14 46.803 -7.473 6.612 1.00 1.00 O ATOM 0 H ASP A 14 48.364 -8.434 10.189 1.00 1.00 H new ATOM 0 HA ASP A 14 47.334 -10.697 8.614 1.00 1.00 H new ATOM 0 HB2 ASP A 14 49.117 -8.340 7.840 1.00 1.00 H new ATOM 0 HB3 ASP A 14 48.423 -9.508 6.733 1.00 1.00 H new ATOM 193 N ASN A 15 50.357 -10.348 9.773 1.00 1.00 N ATOM 194 CA ASN A 15 51.637 -11.026 9.950 1.00 1.00 C ATOM 195 C ASN A 15 51.426 -12.520 10.173 1.00 1.00 C ATOM 196 O ASN A 15 52.302 -13.331 9.873 1.00 1.00 O ATOM 197 CB ASN A 15 52.383 -10.429 11.146 1.00 1.00 C ATOM 198 CG ASN A 15 53.635 -9.702 10.670 1.00 1.00 C ATOM 199 OD1 ASN A 15 54.735 -10.251 10.737 1.00 1.00 O ATOM 200 ND2 ASN A 15 53.533 -8.493 10.189 1.00 1.00 N ATOM 0 H ASN A 15 50.230 -9.520 10.354 1.00 1.00 H new ATOM 0 HA ASN A 15 52.229 -10.886 9.046 1.00 1.00 H new ATOM 0 HB2 ASN A 15 51.733 -9.738 11.682 1.00 1.00 H new ATOM 0 HB3 ASN A 15 52.655 -11.219 11.846 1.00 1.00 H new ATOM 0 HD21 ASN A 15 54.366 -8.000 9.867 1.00 1.00 H new ATOM 0 HD22 ASN A 15 52.620 -8.041 10.135 1.00 1.00 H new ATOM 207 N GLN A 16 50.259 -12.875 10.700 1.00 1.00 N ATOM 208 CA GLN A 16 49.945 -14.275 10.958 1.00 1.00 C ATOM 209 C GLN A 16 49.104 -14.854 9.824 1.00 1.00 C ATOM 210 O GLN A 16 48.989 -16.071 9.682 1.00 1.00 O ATOM 211 CB GLN A 16 49.183 -14.405 12.279 1.00 1.00 C ATOM 212 CG GLN A 16 47.720 -14.013 12.064 1.00 1.00 C ATOM 213 CD GLN A 16 47.110 -13.534 13.377 1.00 1.00 C ATOM 214 OE1 GLN A 16 46.549 -12.442 13.440 1.00 1.00 O ATOM 215 NE2 GLN A 16 47.189 -14.293 14.437 1.00 1.00 N ATOM 0 H GLN A 16 49.521 -12.219 10.955 1.00 1.00 H new ATOM 0 HA GLN A 16 50.880 -14.831 11.022 1.00 1.00 H new ATOM 0 HB2 GLN A 16 49.246 -15.429 12.648 1.00 1.00 H new ATOM 0 HB3 GLN A 16 49.635 -13.764 13.036 1.00 1.00 H new ATOM 0 HG2 GLN A 16 47.652 -13.225 11.313 1.00 1.00 H new ATOM 0 HG3 GLN A 16 47.159 -14.866 11.682 1.00 1.00 H new ATOM 0 HE21 GLN A 16 47.655 -15.199 14.382 1.00 1.00 H new ATOM 0 HE22 GLN A 16 46.785 -13.980 15.320 1.00 1.00 H new ATOM 224 N SER A 17 48.517 -13.973 9.021 1.00 1.00 N ATOM 225 CA SER A 17 47.688 -14.407 7.903 1.00 1.00 C ATOM 226 C SER A 17 48.558 -14.892 6.747 1.00 1.00 C ATOM 227 O SER A 17 48.241 -15.886 6.094 1.00 1.00 O ATOM 228 CB SER A 17 46.805 -13.253 7.429 1.00 1.00 C ATOM 229 OG SER A 17 47.617 -12.262 6.813 1.00 1.00 O ATOM 0 H SER A 17 48.599 -12.961 9.122 1.00 1.00 H new ATOM 0 HA SER A 17 47.059 -15.231 8.240 1.00 1.00 H new ATOM 0 HB2 SER A 17 46.058 -13.617 6.724 1.00 1.00 H new ATOM 0 HB3 SER A 17 46.264 -12.824 8.272 1.00 1.00 H new ATOM 0 HG SER A 17 48.469 -12.192 7.293 1.00 1.00 H new ATOM 235 N GLU A 18 49.656 -14.183 6.502 1.00 1.00 N ATOM 236 CA GLU A 18 50.565 -14.552 5.423 1.00 1.00 C ATOM 237 C GLU A 18 50.925 -16.031 5.506 1.00 1.00 C ATOM 238 O GLU A 18 51.513 -16.590 4.580 1.00 1.00 O ATOM 239 CB GLU A 18 51.839 -13.709 5.503 1.00 1.00 C ATOM 240 CG GLU A 18 52.811 -14.346 6.497 1.00 1.00 C ATOM 241 CD GLU A 18 53.821 -13.309 6.978 1.00 1.00 C ATOM 242 OE1 GLU A 18 53.424 -12.424 7.717 1.00 1.00 O ATOM 243 OE2 GLU A 18 54.976 -13.415 6.597 1.00 1.00 O ATOM 0 H GLU A 18 49.936 -13.357 7.031 1.00 1.00 H new ATOM 0 HA GLU A 18 50.065 -14.366 4.473 1.00 1.00 H new ATOM 0 HB2 GLU A 18 52.303 -13.638 4.519 1.00 1.00 H new ATOM 0 HB3 GLU A 18 51.597 -12.693 5.815 1.00 1.00 H new ATOM 0 HG2 GLU A 18 52.261 -14.751 7.346 1.00 1.00 H new ATOM 0 HG3 GLU A 18 53.331 -15.180 6.026 1.00 1.00 H new ATOM 250 N CYS A 19 50.568 -16.660 6.622 1.00 1.00 N ATOM 251 CA CYS A 19 50.859 -18.076 6.816 1.00 1.00 C ATOM 252 C CYS A 19 49.967 -18.933 5.923 1.00 1.00 C ATOM 253 O CYS A 19 50.354 -20.026 5.509 1.00 1.00 O ATOM 254 CB CYS A 19 50.638 -18.459 8.279 1.00 1.00 C ATOM 255 SG CYS A 19 51.340 -20.099 8.587 1.00 1.00 S ATOM 0 H CYS A 19 50.081 -16.215 7.400 1.00 1.00 H new ATOM 0 HA CYS A 19 51.901 -18.254 6.548 1.00 1.00 H new ATOM 0 HB2 CYS A 19 51.105 -17.723 8.933 1.00 1.00 H new ATOM 0 HB3 CYS A 19 49.573 -18.459 8.509 1.00 1.00 H new ATOM 0 HG CYS A 19 51.284 -20.807 7.498 1.00 1.00 H new ATOM 261 N GLU A 20 48.771 -18.431 5.633 1.00 1.00 N ATOM 262 CA GLU A 20 47.832 -19.159 4.788 1.00 1.00 C ATOM 263 C GLU A 20 48.012 -18.769 3.325 1.00 1.00 C ATOM 264 O GLU A 20 47.647 -19.522 2.422 1.00 1.00 O ATOM 265 CB GLU A 20 46.397 -18.860 5.225 1.00 1.00 C ATOM 266 CG GLU A 20 45.922 -17.563 4.569 1.00 1.00 C ATOM 267 CD GLU A 20 44.750 -16.981 5.351 1.00 1.00 C ATOM 268 OE1 GLU A 20 44.961 -16.571 6.480 1.00 1.00 O ATOM 269 OE2 GLU A 20 43.656 -16.956 4.809 1.00 1.00 O ATOM 0 H GLU A 20 48.431 -17.530 5.968 1.00 1.00 H new ATOM 0 HA GLU A 20 48.030 -20.226 4.894 1.00 1.00 H new ATOM 0 HB2 GLU A 20 45.741 -19.684 4.943 1.00 1.00 H new ATOM 0 HB3 GLU A 20 46.348 -18.770 6.310 1.00 1.00 H new ATOM 0 HG2 GLU A 20 46.740 -16.843 4.534 1.00 1.00 H new ATOM 0 HG3 GLU A 20 45.622 -17.756 3.539 1.00 1.00 H new ATOM 276 N TYR A 21 48.578 -17.588 3.098 1.00 1.00 N ATOM 277 CA TYR A 21 48.801 -17.108 1.740 1.00 1.00 C ATOM 278 C TYR A 21 49.712 -18.064 0.975 1.00 1.00 C ATOM 279 O TYR A 21 49.548 -18.264 -0.227 1.00 1.00 O ATOM 280 CB TYR A 21 49.437 -15.717 1.776 1.00 1.00 C ATOM 281 CG TYR A 21 49.846 -15.313 0.380 1.00 1.00 C ATOM 282 CD1 TYR A 21 51.120 -15.643 -0.099 1.00 1.00 C ATOM 283 CD2 TYR A 21 48.953 -14.610 -0.437 1.00 1.00 C ATOM 284 CE1 TYR A 21 51.501 -15.269 -1.393 1.00 1.00 C ATOM 285 CE2 TYR A 21 49.334 -14.236 -1.731 1.00 1.00 C ATOM 286 CZ TYR A 21 50.608 -14.565 -2.209 1.00 1.00 C ATOM 287 OH TYR A 21 50.983 -14.197 -3.485 1.00 1.00 O ATOM 0 H TYR A 21 48.888 -16.950 3.831 1.00 1.00 H new ATOM 0 HA TYR A 21 47.838 -17.056 1.232 1.00 1.00 H new ATOM 0 HB2 TYR A 21 48.731 -14.993 2.183 1.00 1.00 H new ATOM 0 HB3 TYR A 21 50.306 -15.720 2.434 1.00 1.00 H new ATOM 0 HD1 TYR A 21 51.809 -16.186 0.530 1.00 1.00 H new ATOM 0 HD2 TYR A 21 47.970 -14.356 -0.069 1.00 1.00 H new ATOM 0 HE1 TYR A 21 52.484 -15.524 -1.762 1.00 1.00 H new ATOM 0 HE2 TYR A 21 48.645 -13.693 -2.361 1.00 1.00 H new ATOM 0 HH TYR A 21 50.246 -13.716 -3.917 1.00 1.00 H new ATOM 297 N THR A 22 50.669 -18.654 1.683 1.00 1.00 N ATOM 298 CA THR A 22 51.600 -19.588 1.062 1.00 1.00 C ATOM 299 C THR A 22 50.911 -20.918 0.773 1.00 1.00 C ATOM 300 O THR A 22 51.363 -21.691 -0.071 1.00 1.00 O ATOM 301 CB THR A 22 52.799 -19.823 1.982 1.00 1.00 C ATOM 302 OG1 THR A 22 52.341 -20.286 3.245 1.00 1.00 O ATOM 303 CG2 THR A 22 53.567 -18.512 2.166 1.00 1.00 C ATOM 0 H THR A 22 50.820 -18.503 2.680 1.00 1.00 H new ATOM 0 HA THR A 22 51.944 -19.156 0.122 1.00 1.00 H new ATOM 0 HB THR A 22 53.458 -20.569 1.538 1.00 1.00 H new ATOM 0 HG1 THR A 22 53.108 -20.439 3.835 1.00 1.00 H new ATOM 0 HG21 THR A 22 54.421 -18.680 2.822 1.00 1.00 H new ATOM 0 HG22 THR A 22 53.917 -18.157 1.197 1.00 1.00 H new ATOM 0 HG23 THR A 22 52.910 -17.765 2.611 1.00 1.00 H new ATOM 311 N ASP A 23 49.816 -21.176 1.480 1.00 1.00 N ATOM 312 CA ASP A 23 49.072 -22.417 1.290 1.00 1.00 C ATOM 313 C ASP A 23 47.979 -22.232 0.241 1.00 1.00 C ATOM 314 O ASP A 23 47.897 -22.994 -0.723 1.00 1.00 O ATOM 315 CB ASP A 23 48.442 -22.856 2.613 1.00 1.00 C ATOM 316 CG ASP A 23 48.595 -24.363 2.789 1.00 1.00 C ATOM 317 OD1 ASP A 23 49.666 -24.788 3.189 1.00 1.00 O ATOM 318 OD2 ASP A 23 47.637 -25.070 2.521 1.00 1.00 O ATOM 0 H ASP A 23 49.426 -20.549 2.184 1.00 1.00 H new ATOM 0 HA ASP A 23 49.765 -23.184 0.945 1.00 1.00 H new ATOM 0 HB2 ASP A 23 48.919 -22.334 3.443 1.00 1.00 H new ATOM 0 HB3 ASP A 23 47.386 -22.585 2.630 1.00 1.00 H new ATOM 323 N TRP A 24 47.144 -21.218 0.437 1.00 1.00 N ATOM 324 CA TRP A 24 46.060 -20.942 -0.499 1.00 1.00 C ATOM 325 C TRP A 24 46.548 -21.073 -1.939 1.00 1.00 C ATOM 326 O TRP A 24 45.917 -21.739 -2.760 1.00 1.00 O ATOM 327 CB TRP A 24 45.518 -19.531 -0.269 1.00 1.00 C ATOM 328 CG TRP A 24 45.066 -18.952 -1.572 1.00 1.00 C ATOM 329 CD1 TRP A 24 43.866 -19.185 -2.152 1.00 1.00 C ATOM 330 CD2 TRP A 24 45.784 -18.052 -2.465 1.00 1.00 C ATOM 331 NE1 TRP A 24 43.802 -18.486 -3.343 1.00 1.00 N ATOM 332 CE2 TRP A 24 44.960 -17.773 -3.580 1.00 1.00 C ATOM 333 CE3 TRP A 24 47.058 -17.458 -2.416 1.00 1.00 C ATOM 334 CZ2 TRP A 24 45.385 -16.933 -4.611 1.00 1.00 C ATOM 335 CZ3 TRP A 24 47.489 -16.612 -3.452 1.00 1.00 C ATOM 336 CH2 TRP A 24 46.653 -16.350 -4.546 1.00 1.00 C ATOM 0 H TRP A 24 47.195 -20.578 1.229 1.00 1.00 H new ATOM 0 HA TRP A 24 45.265 -21.669 -0.329 1.00 1.00 H new ATOM 0 HB2 TRP A 24 44.687 -19.559 0.436 1.00 1.00 H new ATOM 0 HB3 TRP A 24 46.290 -18.901 0.173 1.00 1.00 H new ATOM 0 HD1 TRP A 24 43.086 -19.814 -1.750 1.00 1.00 H new ATOM 0 HE1 TRP A 24 42.997 -18.496 -3.970 1.00 1.00 H new ATOM 0 HE3 TRP A 24 47.709 -17.653 -1.577 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 44.738 -16.735 -5.453 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 48.469 -16.161 -3.405 1.00 1.00 H new ATOM 0 HH2 TRP A 24 46.989 -15.698 -5.338 1.00 1.00 H new ATOM 347 N LYS A 25 47.675 -20.434 -2.236 1.00 1.00 N ATOM 348 CA LYS A 25 48.238 -20.486 -3.581 1.00 1.00 C ATOM 349 C LYS A 25 48.497 -21.930 -3.997 1.00 1.00 C ATOM 350 O LYS A 25 48.423 -22.268 -5.178 1.00 1.00 O ATOM 351 CB LYS A 25 49.547 -19.696 -3.629 1.00 1.00 C ATOM 352 CG LYS A 25 49.953 -19.470 -5.087 1.00 1.00 C ATOM 353 CD LYS A 25 51.239 -18.642 -5.136 1.00 1.00 C ATOM 354 CE LYS A 25 51.032 -17.430 -6.047 1.00 1.00 C ATOM 355 NZ LYS A 25 52.274 -16.607 -6.069 1.00 1.00 N ATOM 0 H LYS A 25 48.213 -19.879 -1.570 1.00 1.00 H new ATOM 0 HA LYS A 25 47.521 -20.044 -4.273 1.00 1.00 H new ATOM 0 HB2 LYS A 25 49.425 -18.739 -3.122 1.00 1.00 H new ATOM 0 HB3 LYS A 25 50.331 -20.239 -3.102 1.00 1.00 H new ATOM 0 HG2 LYS A 25 50.105 -20.427 -5.586 1.00 1.00 H new ATOM 0 HG3 LYS A 25 49.155 -18.955 -5.622 1.00 1.00 H new ATOM 0 HD2 LYS A 25 51.511 -18.314 -4.133 1.00 1.00 H new ATOM 0 HD3 LYS A 25 52.063 -19.252 -5.506 1.00 1.00 H new ATOM 0 HE2 LYS A 25 50.783 -17.758 -7.056 1.00 1.00 H new ATOM 0 HE3 LYS A 25 50.193 -16.832 -5.690 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 52.134 -15.783 -6.688 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 52.493 -16.283 -5.105 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 53.064 -17.180 -6.429 1.00 1.00 H new ATOM 369 N SER A 26 48.801 -22.777 -3.019 1.00 1.00 N ATOM 370 CA SER A 26 49.071 -24.183 -3.296 1.00 1.00 C ATOM 371 C SER A 26 47.767 -24.963 -3.425 1.00 1.00 C ATOM 372 O SER A 26 47.577 -25.721 -4.377 1.00 1.00 O ATOM 373 CB SER A 26 49.917 -24.784 -2.172 1.00 1.00 C ATOM 374 OG SER A 26 51.038 -23.944 -1.929 1.00 1.00 O ATOM 0 H SER A 26 48.866 -22.517 -2.035 1.00 1.00 H new ATOM 0 HA SER A 26 49.617 -24.250 -4.237 1.00 1.00 H new ATOM 0 HB2 SER A 26 49.320 -24.885 -1.266 1.00 1.00 H new ATOM 0 HB3 SER A 26 50.250 -25.785 -2.447 1.00 1.00 H new ATOM 0 HG SER A 26 50.820 -23.305 -1.219 1.00 1.00 H new ATOM 380 N SER A 27 46.871 -24.773 -2.463 1.00 1.00 N ATOM 381 CA SER A 27 45.587 -25.465 -2.480 1.00 1.00 C ATOM 382 C SER A 27 44.601 -24.743 -3.392 1.00 1.00 C ATOM 383 O SER A 27 43.460 -25.176 -3.554 1.00 1.00 O ATOM 384 CB SER A 27 45.014 -25.538 -1.064 1.00 1.00 C ATOM 385 OG SER A 27 46.080 -25.666 -0.132 1.00 1.00 O ATOM 0 H SER A 27 47.008 -24.150 -1.667 1.00 1.00 H new ATOM 0 HA SER A 27 45.745 -26.474 -2.861 1.00 1.00 H new ATOM 0 HB2 SER A 27 44.432 -24.642 -0.848 1.00 1.00 H new ATOM 0 HB3 SER A 27 44.336 -26.387 -0.977 1.00 1.00 H new ATOM 0 HG SER A 27 45.716 -25.711 0.777 1.00 1.00 H new ATOM 391 N GLY A 28 45.049 -23.642 -3.985 1.00 1.00 N ATOM 392 CA GLY A 28 44.197 -22.867 -4.879 1.00 1.00 C ATOM 393 C GLY A 28 44.272 -23.405 -6.304 1.00 1.00 C ATOM 394 O GLY A 28 43.719 -22.813 -7.231 1.00 1.00 O ATOM 0 H GLY A 28 45.990 -23.268 -3.864 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.166 -22.902 -4.527 1.00 1.00 H new ATOM 0 HA3 GLY A 28 44.504 -21.821 -4.864 1.00 1.00 H new ATOM 398 N ALA A 29 44.959 -24.530 -6.471 1.00 1.00 N ATOM 399 CA ALA A 29 45.100 -25.138 -7.788 1.00 1.00 C ATOM 400 C ALA A 29 44.140 -26.314 -7.941 1.00 1.00 C ATOM 401 O ALA A 29 44.057 -26.924 -9.008 1.00 1.00 O ATOM 402 CB ALA A 29 46.537 -25.622 -7.990 1.00 1.00 C ATOM 0 H ALA A 29 45.424 -25.036 -5.717 1.00 1.00 H new ATOM 0 HA ALA A 29 44.861 -24.387 -8.541 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.633 -26.075 -8.977 1.00 1.00 H new ATOM 0 HB2 ALA A 29 47.220 -24.776 -7.911 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.783 -26.360 -7.227 1.00 1.00 H new ATOM 408 N LEU A 30 43.419 -26.625 -6.867 1.00 1.00 N ATOM 409 CA LEU A 30 42.466 -27.731 -6.888 1.00 1.00 C ATOM 410 C LEU A 30 41.116 -27.290 -6.333 1.00 1.00 C ATOM 411 O LEU A 30 40.148 -28.049 -6.354 1.00 1.00 O ATOM 412 CB LEU A 30 43.005 -28.897 -6.057 1.00 1.00 C ATOM 413 CG LEU A 30 43.150 -28.460 -4.599 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.019 -29.067 -3.767 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.496 -28.945 -4.054 1.00 1.00 C ATOM 0 H LEU A 30 43.476 -26.130 -5.977 1.00 1.00 H new ATOM 0 HA LEU A 30 42.332 -28.050 -7.922 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.330 -29.750 -6.127 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.969 -29.221 -6.448 1.00 1.00 H new ATOM 0 HG LEU A 30 43.101 -27.373 -4.541 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.124 -28.755 -2.728 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.059 -28.725 -4.154 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.067 -30.154 -3.826 1.00 1.00 H new ATOM 0 HD21 LEU A 30 44.601 -28.634 -3.015 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.542 -30.032 -4.114 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.304 -28.514 -4.645 1.00 1.00 H new ATOM 446 N PRO A 32 39.343 -24.561 -7.488 1.00 1.00 N ATOM 447 CA PRO A 32 38.463 -24.090 -8.601 1.00 1.00 C ATOM 448 C PRO A 32 37.566 -25.205 -9.131 1.00 1.00 C ATOM 449 O PRO A 32 36.522 -24.944 -9.730 1.00 1.00 O ATOM 450 CB PRO A 32 39.439 -23.618 -9.686 1.00 1.00 C ATOM 451 CG PRO A 32 40.743 -23.408 -8.993 1.00 1.00 C ATOM 452 CD PRO A 32 40.767 -24.377 -7.815 1.00 1.00 C ATOM 0 HA PRO A 32 37.784 -23.304 -8.271 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.532 -24.360 -10.479 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.090 -22.696 -10.152 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.577 -23.598 -9.669 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.839 -22.378 -8.650 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.242 -25.321 -8.082 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.322 -23.968 -6.971 1.00 1.00 H new ATOM 460 N ALA A 33 37.979 -26.448 -8.908 1.00 1.00 N ATOM 461 CA ALA A 33 37.205 -27.594 -9.369 1.00 1.00 C ATOM 462 C ALA A 33 35.809 -27.581 -8.756 1.00 1.00 C ATOM 463 O ALA A 33 34.816 -27.373 -9.453 1.00 1.00 O ATOM 464 CB ALA A 33 37.919 -28.893 -8.991 1.00 1.00 C ATOM 0 H ALA A 33 38.839 -26.687 -8.414 1.00 1.00 H new ATOM 0 HA ALA A 33 37.113 -27.533 -10.453 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.334 -29.744 -9.339 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.904 -28.915 -9.456 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.028 -28.946 -7.908 1.00 1.00 H new ATOM 470 N ILE A 34 35.739 -27.804 -7.447 1.00 1.00 N ATOM 471 CA ILE A 34 34.457 -27.814 -6.752 1.00 1.00 C ATOM 472 C ILE A 34 33.679 -26.539 -7.057 1.00 1.00 C ATOM 473 O ILE A 34 32.496 -26.586 -7.393 1.00 1.00 O ATOM 474 CB ILE A 34 34.681 -27.935 -5.244 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.885 -29.407 -4.877 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.462 -27.391 -4.496 1.00 1.00 C ATOM 477 CD1 ILE A 34 36.026 -29.991 -5.713 1.00 1.00 C ATOM 0 H ILE A 34 36.548 -27.979 -6.851 1.00 1.00 H new ATOM 0 HA ILE A 34 33.879 -28.671 -7.099 1.00 1.00 H new ATOM 0 HB ILE A 34 35.564 -27.361 -4.963 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.114 -29.499 -3.815 1.00 1.00 H new ATOM 0 HG13 ILE A 34 33.967 -29.967 -5.055 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.625 -27.479 -3.422 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.313 -26.343 -4.756 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.578 -27.963 -4.777 1.00 1.00 H new ATOM 0 HD11 ILE A 34 36.170 -31.039 -5.450 1.00 1.00 H new ATOM 0 HD12 ILE A 34 35.778 -29.913 -6.772 1.00 1.00 H new ATOM 0 HD13 ILE A 34 36.944 -29.438 -5.513 1.00 1.00 H new ATOM 489 N TYR A 35 34.354 -25.400 -6.939 1.00 1.00 N ATOM 490 CA TYR A 35 33.717 -24.117 -7.206 1.00 1.00 C ATOM 491 C TYR A 35 32.939 -24.169 -8.517 1.00 1.00 C ATOM 492 O TYR A 35 31.723 -23.973 -8.537 1.00 1.00 O ATOM 493 CB TYR A 35 34.776 -23.016 -7.282 1.00 1.00 C ATOM 494 CG TYR A 35 34.612 -22.077 -6.110 1.00 1.00 C ATOM 495 CD1 TYR A 35 35.018 -22.478 -4.831 1.00 1.00 C ATOM 496 CD2 TYR A 35 34.055 -20.808 -6.303 1.00 1.00 C ATOM 497 CE1 TYR A 35 34.866 -21.609 -3.744 1.00 1.00 C ATOM 498 CE2 TYR A 35 33.903 -19.939 -5.215 1.00 1.00 C ATOM 499 CZ TYR A 35 34.308 -20.339 -3.937 1.00 1.00 C ATOM 500 OH TYR A 35 34.158 -19.482 -2.865 1.00 1.00 O ATOM 0 H TYR A 35 35.334 -25.340 -6.663 1.00 1.00 H new ATOM 0 HA TYR A 35 33.024 -23.899 -6.394 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.774 -23.455 -7.273 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.678 -22.467 -8.218 1.00 1.00 H new ATOM 0 HD1 TYR A 35 35.448 -23.458 -4.683 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.743 -20.499 -7.290 1.00 1.00 H new ATOM 0 HE1 TYR A 35 35.179 -21.918 -2.757 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.473 -18.959 -5.363 1.00 1.00 H new ATOM 0 HH TYR A 35 33.757 -18.642 -3.171 1.00 1.00 H new ATOM 510 N MET A 36 33.648 -24.434 -9.608 1.00 1.00 N ATOM 511 CA MET A 36 33.014 -24.510 -10.920 1.00 1.00 C ATOM 512 C MET A 36 31.934 -25.587 -10.932 1.00 1.00 C ATOM 513 O MET A 36 30.762 -25.301 -11.176 1.00 1.00 O ATOM 514 CB MET A 36 34.063 -24.825 -11.989 1.00 1.00 C ATOM 515 CG MET A 36 34.641 -23.518 -12.536 1.00 1.00 C ATOM 516 SD MET A 36 33.398 -22.688 -13.557 1.00 1.00 S ATOM 517 CE MET A 36 33.379 -21.118 -12.657 1.00 1.00 C ATOM 0 H MET A 36 34.655 -24.599 -9.612 1.00 1.00 H new ATOM 0 HA MET A 36 32.552 -23.546 -11.136 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.858 -25.437 -11.564 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.613 -25.402 -12.797 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.943 -22.870 -11.714 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.534 -23.722 -13.126 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.665 -20.439 -13.124 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.087 -21.295 -11.622 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.373 -20.672 -12.682 1.00 1.00 H new ATOM 527 N LEU A 37 32.338 -26.826 -10.672 1.00 1.00 N ATOM 528 CA LEU A 37 31.394 -27.939 -10.657 1.00 1.00 C ATOM 529 C LEU A 37 30.174 -27.598 -9.808 1.00 1.00 C ATOM 530 O LEU A 37 29.170 -28.308 -9.840 1.00 1.00 O ATOM 531 CB LEU A 37 32.072 -29.192 -10.101 1.00 1.00 C ATOM 532 CG LEU A 37 31.311 -30.434 -10.569 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.979 -31.001 -11.822 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.330 -31.490 -9.461 1.00 1.00 C ATOM 0 H LEU A 37 33.304 -27.084 -10.470 1.00 1.00 H new ATOM 0 HA LEU A 37 31.068 -28.127 -11.680 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.107 -29.238 -10.438 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.093 -29.154 -9.012 1.00 1.00 H new ATOM 0 HG LEU A 37 30.280 -30.163 -10.798 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.436 -31.886 -12.155 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.968 -30.250 -12.612 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.010 -31.272 -11.594 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.788 -32.376 -9.793 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.361 -31.760 -9.233 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.854 -31.088 -8.567 1.00 1.00 H new ATOM 546 N VAL A 38 30.271 -26.507 -9.051 1.00 1.00 N ATOM 547 CA VAL A 38 29.171 -26.074 -8.193 1.00 1.00 C ATOM 548 C VAL A 38 28.627 -24.726 -8.657 1.00 1.00 C ATOM 549 O VAL A 38 27.554 -24.300 -8.231 1.00 1.00 O ATOM 550 CB VAL A 38 29.653 -25.960 -6.746 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.591 -25.243 -5.910 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.889 -27.361 -6.176 1.00 1.00 C ATOM 0 H VAL A 38 31.097 -25.909 -9.014 1.00 1.00 H new ATOM 0 HA VAL A 38 28.374 -26.815 -8.254 1.00 1.00 H new ATOM 0 HB VAL A 38 30.583 -25.393 -6.716 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.934 -25.161 -4.879 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.421 -24.246 -6.316 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.661 -25.810 -5.939 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.233 -27.281 -5.145 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.958 -27.927 -6.206 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.645 -27.874 -6.771 1.00 1.00 H new ATOM 562 N PHE A 39 29.375 -24.059 -9.530 1.00 1.00 N ATOM 563 CA PHE A 39 28.956 -22.758 -10.041 1.00 1.00 C ATOM 564 C PHE A 39 28.237 -22.910 -11.377 1.00 1.00 C ATOM 565 O PHE A 39 27.565 -21.986 -11.836 1.00 1.00 O ATOM 566 CB PHE A 39 30.174 -21.847 -10.215 1.00 1.00 C ATOM 567 CG PHE A 39 29.717 -20.412 -10.324 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.254 -19.737 -9.189 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.759 -19.757 -11.561 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.832 -18.406 -9.290 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.336 -18.426 -11.662 1.00 1.00 C ATOM 572 CZ PHE A 39 28.873 -17.750 -10.527 1.00 1.00 C ATOM 0 H PHE A 39 30.266 -24.394 -9.896 1.00 1.00 H new ATOM 0 HA PHE A 39 28.269 -22.313 -9.322 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.851 -21.961 -9.368 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.730 -22.132 -11.108 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.222 -20.243 -8.235 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.117 -20.278 -12.436 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.475 -17.885 -8.414 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.367 -17.921 -12.616 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.548 -16.723 -10.605 1.00 1.00 H new ATOM 582 N LEU A 40 28.385 -24.077 -11.997 1.00 1.00 N ATOM 583 CA LEU A 40 27.746 -24.339 -13.282 1.00 1.00 C ATOM 584 C LEU A 40 26.658 -25.398 -13.133 1.00 1.00 C ATOM 585 O LEU A 40 26.029 -25.794 -14.114 1.00 1.00 O ATOM 586 CB LEU A 40 28.789 -24.814 -14.293 1.00 1.00 C ATOM 587 CG LEU A 40 29.434 -26.109 -13.796 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.869 -27.296 -14.579 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.948 -26.038 -14.010 1.00 1.00 C ATOM 0 H LEU A 40 28.939 -24.852 -11.633 1.00 1.00 H new ATOM 0 HA LEU A 40 27.290 -23.415 -13.637 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.321 -24.978 -15.263 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.551 -24.047 -14.432 1.00 1.00 H new ATOM 0 HG LEU A 40 29.219 -26.236 -12.735 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.329 -28.218 -14.224 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.790 -27.349 -14.432 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.084 -27.168 -15.640 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.409 -26.960 -13.656 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.160 -25.910 -15.072 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.355 -25.193 -13.455 1.00 1.00 H new ATOM 601 N LEU A 41 26.449 -25.856 -11.904 1.00 1.00 N ATOM 602 CA LEU A 41 25.438 -26.875 -11.641 1.00 1.00 C ATOM 603 C LEU A 41 24.194 -26.263 -11.002 1.00 1.00 C ATOM 604 O LEU A 41 23.107 -26.301 -11.582 1.00 1.00 O ATOM 605 CB LEU A 41 26.010 -27.946 -10.707 1.00 1.00 C ATOM 606 CG LEU A 41 26.162 -29.266 -11.466 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.881 -30.284 -10.580 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.778 -29.807 -11.838 1.00 1.00 C ATOM 0 H LEU A 41 26.961 -25.542 -11.080 1.00 1.00 H new ATOM 0 HA LEU A 41 25.156 -27.324 -12.593 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.977 -27.625 -10.319 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.352 -28.083 -9.849 1.00 1.00 H new ATOM 0 HG LEU A 41 26.742 -29.096 -12.373 1.00 1.00 H new ATOM 0 HD11 LEU A 41 26.989 -31.224 -11.120 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.867 -29.903 -10.314 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.300 -30.452 -9.673 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.888 -30.747 -12.379 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.197 -29.976 -10.931 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.262 -29.084 -12.470 1.00 1.00 H new ATOM 620 N GLY A 42 24.353 -25.716 -9.801 1.00 1.00 N ATOM 621 CA GLY A 42 23.228 -25.117 -9.091 1.00 1.00 C ATOM 622 C GLY A 42 23.225 -23.597 -9.213 1.00 1.00 C ATOM 623 O GLY A 42 22.448 -22.919 -8.541 1.00 1.00 O ATOM 0 H GLY A 42 25.242 -25.675 -9.302 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.294 -25.515 -9.488 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.272 -25.397 -8.038 1.00 1.00 H new ATOM 627 N THR A 43 24.092 -23.064 -10.073 1.00 1.00 N ATOM 628 CA THR A 43 24.168 -21.618 -10.267 1.00 1.00 C ATOM 629 C THR A 43 24.147 -21.276 -11.754 1.00 1.00 C ATOM 630 O THR A 43 24.732 -20.281 -12.182 1.00 1.00 O ATOM 631 CB THR A 43 25.443 -21.069 -9.621 1.00 1.00 C ATOM 632 OG1 THR A 43 26.007 -22.061 -8.775 1.00 1.00 O ATOM 633 CG2 THR A 43 25.104 -19.826 -8.796 1.00 1.00 C ATOM 0 H THR A 43 24.744 -23.605 -10.640 1.00 1.00 H new ATOM 0 HA THR A 43 23.301 -21.158 -9.793 1.00 1.00 H new ATOM 0 HB THR A 43 26.159 -20.803 -10.398 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.484 -21.628 -8.036 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.012 -19.436 -8.336 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.670 -19.066 -9.445 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.388 -20.090 -8.018 1.00 1.00 H new ATOM 641 N THR A 44 23.461 -22.104 -12.535 1.00 1.00 N ATOM 642 CA THR A 44 23.361 -21.880 -13.973 1.00 1.00 C ATOM 643 C THR A 44 21.939 -22.150 -14.454 1.00 1.00 C ATOM 644 O THR A 44 21.358 -21.346 -15.183 1.00 1.00 O ATOM 645 CB THR A 44 24.341 -22.796 -14.714 1.00 1.00 C ATOM 646 OG1 THR A 44 25.625 -22.188 -14.733 1.00 1.00 O ATOM 647 CG2 THR A 44 23.861 -23.016 -16.150 1.00 1.00 C ATOM 0 H THR A 44 22.969 -22.932 -12.199 1.00 1.00 H new ATOM 0 HA THR A 44 23.612 -20.840 -14.182 1.00 1.00 H new ATOM 0 HB THR A 44 24.395 -23.757 -14.203 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.677 -21.511 -14.026 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.562 -23.668 -16.672 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.875 -23.480 -16.137 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.804 -22.057 -16.666 1.00 1.00 H new ATOM 655 N GLY A 45 21.385 -23.285 -14.038 1.00 1.00 N ATOM 656 CA GLY A 45 20.029 -23.650 -14.432 1.00 1.00 C ATOM 657 C GLY A 45 19.051 -23.415 -13.285 1.00 1.00 C ATOM 658 O GLY A 45 17.849 -23.641 -13.425 1.00 1.00 O ATOM 0 H GLY A 45 21.850 -23.962 -13.433 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.727 -23.063 -15.300 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.002 -24.698 -14.731 1.00 1.00 H new ATOM 662 N ASN A 46 19.576 -22.960 -12.152 1.00 1.00 N ATOM 663 CA ASN A 46 18.741 -22.696 -10.986 1.00 1.00 C ATOM 664 C ASN A 46 18.329 -21.228 -10.943 1.00 1.00 C ATOM 665 O ASN A 46 17.150 -20.909 -10.792 1.00 1.00 O ATOM 666 CB ASN A 46 19.502 -23.052 -9.709 1.00 1.00 C ATOM 667 CG ASN A 46 18.995 -24.378 -9.152 1.00 1.00 C ATOM 668 OD1 ASN A 46 17.997 -24.408 -8.430 1.00 1.00 O ATOM 669 ND2 ASN A 46 19.622 -25.483 -9.449 1.00 1.00 N ATOM 0 H ASN A 46 20.569 -22.768 -12.017 1.00 1.00 H new ATOM 0 HA ASN A 46 17.844 -23.311 -11.058 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.569 -23.121 -9.919 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.373 -22.264 -8.967 1.00 1.00 H new ATOM 0 HD21 ASN A 46 19.286 -26.374 -9.083 1.00 1.00 H new ATOM 0 HD22 ASN A 46 20.448 -25.456 -10.047 1.00 1.00 H new ATOM 676 N GLY A 47 19.308 -20.340 -11.075 1.00 1.00 N ATOM 677 CA GLY A 47 19.037 -18.908 -11.049 1.00 1.00 C ATOM 678 C GLY A 47 18.198 -18.490 -12.252 1.00 1.00 C ATOM 679 O GLY A 47 17.235 -17.737 -12.117 1.00 1.00 O ATOM 0 H GLY A 47 20.290 -20.584 -11.200 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.514 -18.650 -10.128 1.00 1.00 H new ATOM 0 HA3 GLY A 47 19.977 -18.356 -11.047 1.00 1.00 H new ATOM 683 N LEU A 48 18.572 -18.984 -13.427 1.00 1.00 N ATOM 684 CA LEU A 48 17.846 -18.654 -14.648 1.00 1.00 C ATOM 685 C LEU A 48 16.383 -19.066 -14.526 1.00 1.00 C ATOM 686 O LEU A 48 15.480 -18.283 -14.819 1.00 1.00 O ATOM 687 CB LEU A 48 18.486 -19.368 -15.845 1.00 1.00 C ATOM 688 CG LEU A 48 17.834 -18.897 -17.152 1.00 1.00 C ATOM 689 CD1 LEU A 48 18.117 -17.408 -17.380 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.407 -19.703 -18.320 1.00 1.00 C ATOM 0 H LEU A 48 19.367 -19.609 -13.560 1.00 1.00 H new ATOM 0 HA LEU A 48 17.896 -17.576 -14.801 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.556 -19.164 -15.870 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.369 -20.447 -15.740 1.00 1.00 H new ATOM 0 HG LEU A 48 16.757 -19.048 -17.086 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.649 -17.087 -18.311 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.710 -16.829 -16.551 1.00 1.00 H new ATOM 0 HD13 LEU A 48 19.193 -17.247 -17.441 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.947 -19.372 -19.251 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.485 -19.550 -18.374 1.00 1.00 H new ATOM 0 HD23 LEU A 48 18.198 -20.762 -18.168 1.00 1.00 H new ATOM 702 N VAL A 49 16.155 -20.302 -14.090 1.00 1.00 N ATOM 703 CA VAL A 49 14.797 -20.807 -13.932 1.00 1.00 C ATOM 704 C VAL A 49 14.019 -19.948 -12.940 1.00 1.00 C ATOM 705 O VAL A 49 13.101 -19.222 -13.321 1.00 1.00 O ATOM 706 CB VAL A 49 14.832 -22.254 -13.438 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.482 -22.614 -12.815 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.113 -23.188 -14.618 1.00 1.00 C ATOM 0 H VAL A 49 16.888 -20.967 -13.842 1.00 1.00 H new ATOM 0 HA VAL A 49 14.299 -20.766 -14.901 1.00 1.00 H new ATOM 0 HB VAL A 49 15.618 -22.364 -12.691 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.507 -23.645 -12.463 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.280 -21.949 -11.975 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.696 -22.505 -13.562 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.138 -24.220 -14.267 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.327 -23.078 -15.365 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.075 -22.933 -15.063 1.00 1.00 H new ATOM 718 N LEU A 50 14.391 -20.037 -11.668 1.00 1.00 N ATOM 719 CA LEU A 50 13.721 -19.263 -10.630 1.00 1.00 C ATOM 720 C LEU A 50 13.489 -17.830 -11.097 1.00 1.00 C ATOM 721 O LEU A 50 12.521 -17.184 -10.695 1.00 1.00 O ATOM 722 CB LEU A 50 14.567 -19.255 -9.355 1.00 1.00 C ATOM 723 CG LEU A 50 14.438 -20.605 -8.648 1.00 1.00 C ATOM 724 CD1 LEU A 50 15.731 -20.910 -7.890 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.269 -20.552 -7.660 1.00 1.00 C ATOM 0 H LEU A 50 15.148 -20.633 -11.332 1.00 1.00 H new ATOM 0 HA LEU A 50 12.757 -19.727 -10.423 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.611 -19.059 -9.600 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.239 -18.453 -8.693 1.00 1.00 H new ATOM 0 HG LEU A 50 14.257 -21.386 -9.386 1.00 1.00 H new ATOM 0 HD11 LEU A 50 15.639 -21.872 -7.386 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.564 -20.946 -8.592 1.00 1.00 H new ATOM 0 HD13 LEU A 50 15.912 -20.129 -7.151 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.175 -21.513 -7.155 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.451 -19.771 -6.922 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.347 -20.334 -8.199 1.00 1.00 H new ATOM 737 N TRP A 51 14.383 -17.339 -11.950 1.00 1.00 N ATOM 738 CA TRP A 51 14.264 -15.981 -12.467 1.00 1.00 C ATOM 739 C TRP A 51 13.204 -15.916 -13.560 1.00 1.00 C ATOM 740 O TRP A 51 12.311 -15.068 -13.523 1.00 1.00 O ATOM 741 CB TRP A 51 15.609 -15.516 -13.029 1.00 1.00 C ATOM 742 CG TRP A 51 15.440 -14.186 -13.689 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.507 -12.991 -13.058 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.178 -13.893 -15.092 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.304 -11.983 -13.984 1.00 1.00 N ATOM 746 CE2 TRP A 51 15.097 -12.490 -15.252 1.00 1.00 C ATOM 747 CE3 TRP A 51 15.006 -14.701 -16.231 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.852 -11.908 -16.497 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.759 -14.119 -17.485 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.682 -12.726 -17.618 1.00 1.00 C ATOM 0 H TRP A 51 15.191 -17.857 -12.295 1.00 1.00 H new ATOM 0 HA TRP A 51 13.967 -15.325 -11.649 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.345 -15.446 -12.228 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.987 -16.245 -13.746 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.689 -12.847 -12.003 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.307 -10.988 -13.758 1.00 1.00 H new ATOM 0 HE3 TRP A 51 15.064 -15.776 -16.140 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.794 -10.834 -16.594 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.628 -14.749 -18.352 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.492 -12.285 -18.585 1.00 1.00 H new ATOM 761 N THR A 52 13.306 -16.817 -14.530 1.00 1.00 N ATOM 762 CA THR A 52 12.347 -16.855 -15.629 1.00 1.00 C ATOM 763 C THR A 52 10.937 -17.085 -15.099 1.00 1.00 C ATOM 764 O THR A 52 9.986 -16.434 -15.532 1.00 1.00 O ATOM 765 CB THR A 52 12.717 -17.972 -16.607 1.00 1.00 C ATOM 766 OG1 THR A 52 13.905 -17.617 -17.301 1.00 1.00 O ATOM 767 CG2 THR A 52 11.578 -18.173 -17.608 1.00 1.00 C ATOM 0 H THR A 52 14.037 -17.526 -14.579 1.00 1.00 H new ATOM 0 HA THR A 52 12.376 -15.896 -16.147 1.00 1.00 H new ATOM 0 HB THR A 52 12.881 -18.899 -16.057 1.00 1.00 H new ATOM 0 HG1 THR A 52 14.679 -17.749 -16.714 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.842 -18.969 -18.305 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.668 -18.446 -17.074 1.00 1.00 H new ATOM 0 HG23 THR A 52 11.411 -17.248 -18.160 1.00 1.00 H new ATOM 775 N VAL A 53 10.807 -18.015 -14.160 1.00 1.00 N ATOM 776 CA VAL A 53 9.509 -18.325 -13.578 1.00 1.00 C ATOM 777 C VAL A 53 8.975 -17.131 -12.793 1.00 1.00 C ATOM 778 O VAL A 53 7.822 -16.734 -12.958 1.00 1.00 O ATOM 779 CB VAL A 53 9.626 -19.536 -12.652 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.346 -19.674 -11.826 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.828 -20.800 -13.491 1.00 1.00 C ATOM 0 H VAL A 53 11.581 -18.565 -13.788 1.00 1.00 H new ATOM 0 HA VAL A 53 8.815 -18.554 -14.387 1.00 1.00 H new ATOM 0 HB VAL A 53 10.477 -19.401 -11.984 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.430 -20.537 -11.166 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.199 -18.774 -11.229 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.495 -19.809 -12.494 1.00 1.00 H new ATOM 0 HG21 VAL A 53 9.912 -21.664 -12.832 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.977 -20.933 -14.159 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.740 -20.704 -14.081 1.00 1.00 H new ATOM 791 N PHE A 54 9.821 -16.563 -11.941 1.00 1.00 N ATOM 792 CA PHE A 54 9.422 -15.414 -11.137 1.00 1.00 C ATOM 793 C PHE A 54 8.769 -14.349 -12.012 1.00 1.00 C ATOM 794 O PHE A 54 8.159 -13.407 -11.508 1.00 1.00 O ATOM 795 CB PHE A 54 10.643 -14.822 -10.431 1.00 1.00 C ATOM 796 CG PHE A 54 10.751 -15.402 -9.041 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.552 -16.772 -8.838 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.049 -14.569 -7.956 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.651 -17.311 -7.549 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.148 -15.107 -6.667 1.00 1.00 C ATOM 801 CZ PHE A 54 10.950 -16.477 -6.464 1.00 1.00 C ATOM 0 H PHE A 54 10.780 -16.876 -11.790 1.00 1.00 H new ATOM 0 HA PHE A 54 8.699 -15.748 -10.392 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.547 -15.041 -10.999 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.555 -13.737 -10.378 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.322 -17.414 -9.675 1.00 1.00 H new ATOM 0 HD2 PHE A 54 11.203 -13.512 -8.113 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.497 -18.368 -7.392 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.377 -14.464 -5.830 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.028 -16.892 -5.470 1.00 1.00 H new ATOM 811 N ARG A 55 8.902 -14.508 -13.326 1.00 1.00 N ATOM 812 CA ARG A 55 8.321 -13.555 -14.264 1.00 1.00 C ATOM 813 C ARG A 55 7.061 -14.130 -14.905 1.00 1.00 C ATOM 814 O ARG A 55 6.207 -13.389 -15.392 1.00 1.00 O ATOM 815 CB ARG A 55 9.337 -13.207 -15.355 1.00 1.00 C ATOM 816 CG ARG A 55 10.522 -12.468 -14.731 1.00 1.00 C ATOM 817 CD ARG A 55 11.442 -11.951 -15.840 1.00 1.00 C ATOM 818 NE ARG A 55 11.486 -12.904 -16.943 1.00 1.00 N ATOM 819 CZ ARG A 55 11.862 -12.529 -18.161 1.00 1.00 C ATOM 820 NH1 ARG A 55 12.200 -11.288 -18.386 1.00 1.00 N ATOM 821 NH2 ARG A 55 11.892 -13.399 -19.132 1.00 1.00 N ATOM 0 H ARG A 55 9.403 -15.282 -13.762 1.00 1.00 H new ATOM 0 HA ARG A 55 8.055 -12.652 -13.714 1.00 1.00 H new ATOM 0 HB2 ARG A 55 9.681 -14.115 -15.850 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.869 -12.586 -16.118 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.166 -11.637 -14.122 1.00 1.00 H new ATOM 0 HG3 ARG A 55 11.073 -13.136 -14.069 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.085 -10.985 -16.198 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.446 -11.793 -15.446 1.00 1.00 H new ATOM 0 HE ARG A 55 11.224 -13.875 -16.777 1.00 1.00 H new ATOM 0 HH11 ARG A 55 12.175 -10.607 -17.627 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.489 -11.000 -19.321 1.00 1.00 H new ATOM 0 HH21 ARG A 55 11.627 -14.368 -18.957 1.00 1.00 H new ATOM 0 HH22 ARG A 55 12.181 -13.110 -20.067 1.00 1.00 H new ATOM 835 N LYS A 56 6.950 -15.455 -14.902 1.00 1.00 N ATOM 836 CA LYS A 56 5.787 -16.113 -15.487 1.00 1.00 C ATOM 837 C LYS A 56 4.734 -16.383 -14.418 1.00 1.00 C ATOM 838 O LYS A 56 3.538 -16.420 -14.705 1.00 1.00 O ATOM 839 CB LYS A 56 6.212 -17.425 -16.168 1.00 1.00 C ATOM 840 CG LYS A 56 6.001 -18.618 -15.221 1.00 1.00 C ATOM 841 CD LYS A 56 6.718 -19.862 -15.768 1.00 1.00 C ATOM 842 CE LYS A 56 5.897 -20.478 -16.906 1.00 1.00 C ATOM 843 NZ LYS A 56 6.538 -21.750 -17.345 1.00 1.00 N ATOM 0 H LYS A 56 7.644 -16.089 -14.505 1.00 1.00 H new ATOM 0 HA LYS A 56 5.351 -15.454 -16.238 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.634 -17.571 -17.081 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.260 -17.367 -16.460 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.382 -18.376 -14.229 1.00 1.00 H new ATOM 0 HG3 LYS A 56 4.936 -18.822 -15.112 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.710 -19.591 -16.129 1.00 1.00 H new ATOM 0 HD3 LYS A 56 6.857 -20.593 -14.971 1.00 1.00 H new ATOM 0 HE2 LYS A 56 4.877 -20.668 -16.572 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.834 -19.782 -17.742 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.983 -22.170 -18.117 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 7.503 -21.555 -17.679 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 6.576 -22.414 -16.545 1.00 1.00 H new ATOM 857 N LYS A 57 5.188 -16.571 -13.182 1.00 1.00 N ATOM 858 CA LYS A 57 4.276 -16.836 -12.076 1.00 1.00 C ATOM 859 C LYS A 57 4.062 -15.574 -11.245 1.00 1.00 C ATOM 860 O LYS A 57 3.157 -15.514 -10.413 1.00 1.00 O ATOM 861 CB LYS A 57 4.841 -17.945 -11.186 1.00 1.00 C ATOM 862 CG LYS A 57 3.693 -18.684 -10.498 1.00 1.00 C ATOM 863 CD LYS A 57 4.177 -19.247 -9.160 1.00 1.00 C ATOM 864 CE LYS A 57 3.045 -20.035 -8.498 1.00 1.00 C ATOM 865 NZ LYS A 57 3.513 -21.418 -8.197 1.00 1.00 N ATOM 0 H LYS A 57 6.174 -16.545 -12.923 1.00 1.00 H new ATOM 0 HA LYS A 57 3.318 -17.154 -12.488 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.429 -18.641 -11.784 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.513 -17.520 -10.440 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.855 -18.006 -10.337 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.333 -19.491 -11.135 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.041 -19.893 -9.316 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.500 -18.436 -8.507 1.00 1.00 H new ATOM 0 HE2 LYS A 57 2.730 -19.538 -7.580 1.00 1.00 H new ATOM 0 HE3 LYS A 57 2.177 -20.068 -9.157 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 2.744 -21.954 -7.747 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 3.793 -21.890 -9.081 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.329 -21.376 -7.553 1.00 1.00 H new ATOM 879 N GLY A 58 4.901 -14.570 -11.479 1.00 1.00 N ATOM 880 CA GLY A 58 4.796 -13.314 -10.747 1.00 1.00 C ATOM 881 C GLY A 58 3.773 -12.389 -11.398 1.00 1.00 C ATOM 882 O GLY A 58 3.127 -11.588 -10.722 1.00 1.00 O ATOM 0 H GLY A 58 5.656 -14.601 -12.165 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.507 -13.513 -9.715 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.769 -12.823 -10.717 1.00 1.00 H new ATOM 886 N HIS A 59 3.632 -12.504 -12.715 1.00 1.00 N ATOM 887 CA HIS A 59 2.685 -11.671 -13.447 1.00 1.00 C ATOM 888 C HIS A 59 1.273 -11.857 -12.900 1.00 1.00 C ATOM 889 O HIS A 59 0.378 -11.060 -13.181 1.00 1.00 O ATOM 890 CB HIS A 59 2.711 -12.034 -14.933 1.00 1.00 C ATOM 891 CG HIS A 59 3.561 -11.041 -15.677 1.00 1.00 C ATOM 892 ND1 HIS A 59 3.421 -9.673 -15.507 1.00 1.00 N ATOM 893 CD2 HIS A 59 4.567 -11.204 -16.598 1.00 1.00 C ATOM 894 CE1 HIS A 59 4.320 -9.071 -16.307 1.00 1.00 C ATOM 895 NE2 HIS A 59 5.044 -9.958 -16.994 1.00 1.00 N ATOM 0 H HIS A 59 4.157 -13.160 -13.293 1.00 1.00 H new ATOM 0 HA HIS A 59 2.976 -10.628 -13.323 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.108 -13.040 -15.066 1.00 1.00 H new ATOM 0 HB3 HIS A 59 1.698 -12.036 -15.336 1.00 1.00 H new ATOM 0 HD2 HIS A 59 4.932 -12.154 -16.960 1.00 1.00 H new ATOM 0 HE1 HIS A 59 4.441 -8.001 -16.384 1.00 1.00 H new ATOM 0 HE2 HIS A 59 5.787 -9.764 -17.665 1.00 1.00 H new