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 Set 1.1: A 21 TYR OH : rot 180:sc= 0.438 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -103:sc= 0.595 (180deg=0.0238) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= -2.48! C(o=-2.5!,f=-2.8!) USER MOD Single : A 17 SER OG : rot 180:sc= -0.48 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00023 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 60:sc= -0.185 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.398 USER MOD Single : A 46 ASN :FLIP amide:sc= -5.24! C(o=-5.9!,f=-5.2!) USER MOD Single : A 52 THR OG1 : rot -13:sc= 1.3 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= -1.63 K(o=-1.6,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 46.436 -13.418 17.092 1.00 1.00 N ATOM 165 CA GLY A 12 46.003 -14.781 17.375 1.00 1.00 C ATOM 166 C GLY A 12 44.900 -15.210 16.415 1.00 1.00 C ATOM 167 O GLY A 12 44.091 -16.081 16.733 1.00 1.00 O ATOM 0 HA2 GLY A 12 46.850 -15.461 17.290 1.00 1.00 H new ATOM 0 HA3 GLY A 12 45.643 -14.847 18.402 1.00 1.00 H new ATOM 171 N ALA A 13 44.879 -14.588 15.241 1.00 1.00 N ATOM 172 CA ALA A 13 43.876 -14.904 14.229 1.00 1.00 C ATOM 173 C ALA A 13 44.543 -15.215 12.894 1.00 1.00 C ATOM 174 O ALA A 13 44.004 -15.965 12.080 1.00 1.00 O ATOM 175 CB ALA A 13 42.917 -13.724 14.059 1.00 1.00 C ATOM 0 H ALA A 13 45.543 -13.864 14.967 1.00 1.00 H new ATOM 0 HA ALA A 13 43.319 -15.781 14.557 1.00 1.00 H new ATOM 0 HB1 ALA A 13 42.171 -13.967 13.302 1.00 1.00 H new ATOM 0 HB2 ALA A 13 42.419 -13.521 15.007 1.00 1.00 H new ATOM 0 HB3 ALA A 13 43.477 -12.842 13.747 1.00 1.00 H new ATOM 181 N ASP A 14 45.718 -14.634 12.675 1.00 1.00 N ATOM 182 CA ASP A 14 46.449 -14.858 11.434 1.00 1.00 C ATOM 183 C ASP A 14 47.445 -16.001 11.596 1.00 1.00 C ATOM 184 O ASP A 14 47.830 -16.646 10.621 1.00 1.00 O ATOM 185 CB ASP A 14 47.194 -13.584 11.030 1.00 1.00 C ATOM 186 CG ASP A 14 46.198 -12.459 10.769 1.00 1.00 C ATOM 187 OD1 ASP A 14 45.047 -12.616 11.142 1.00 1.00 O ATOM 188 OD2 ASP A 14 46.601 -11.457 10.200 1.00 1.00 O ATOM 0 H ASP A 14 46.181 -14.009 13.335 1.00 1.00 H new ATOM 0 HA ASP A 14 45.733 -15.123 10.656 1.00 1.00 H new ATOM 0 HB2 ASP A 14 47.887 -13.292 11.819 1.00 1.00 H new ATOM 0 HB3 ASP A 14 47.789 -13.769 10.136 1.00 1.00 H new ATOM 193 N ASN A 15 47.858 -16.248 12.835 1.00 1.00 N ATOM 194 CA ASN A 15 48.809 -17.316 13.115 1.00 1.00 C ATOM 195 C ASN A 15 48.261 -18.659 12.641 1.00 1.00 C ATOM 196 O ASN A 15 49.021 -19.582 12.347 1.00 1.00 O ATOM 197 CB ASN A 15 49.095 -17.382 14.617 1.00 1.00 C ATOM 198 CG ASN A 15 50.569 -17.093 14.880 1.00 1.00 C ATOM 199 OD1 ASN A 15 51.418 -17.964 14.688 1.00 1.00 O ATOM 200 ND2 ASN A 15 50.927 -15.914 15.311 1.00 1.00 N ATOM 0 H ASN A 15 47.551 -15.726 13.656 1.00 1.00 H new ATOM 0 HA ASN A 15 49.734 -17.103 12.578 1.00 1.00 H new ATOM 0 HB2 ASN A 15 48.474 -16.659 15.146 1.00 1.00 H new ATOM 0 HB3 ASN A 15 48.835 -18.368 15.002 1.00 1.00 H new ATOM 0 HD21 ASN A 15 51.911 -15.713 15.489 1.00 1.00 H new ATOM 0 HD22 ASN A 15 50.223 -15.193 15.470 1.00 1.00 H new ATOM 207 N GLN A 16 46.938 -18.760 12.571 1.00 1.00 N ATOM 208 CA GLN A 16 46.298 -19.995 12.131 1.00 1.00 C ATOM 209 C GLN A 16 46.061 -19.969 10.624 1.00 1.00 C ATOM 210 O GLN A 16 45.988 -21.014 9.980 1.00 1.00 O ATOM 211 CB GLN A 16 44.964 -20.179 12.857 1.00 1.00 C ATOM 212 CG GLN A 16 43.933 -19.204 12.287 1.00 1.00 C ATOM 213 CD GLN A 16 43.191 -19.850 11.123 1.00 1.00 C ATOM 214 OE1 GLN A 16 42.805 -21.017 11.203 1.00 1.00 O ATOM 215 NE2 GLN A 16 42.968 -19.160 10.039 1.00 1.00 N ATOM 0 H GLN A 16 46.292 -18.008 12.811 1.00 1.00 H new ATOM 0 HA GLN A 16 46.958 -20.829 12.368 1.00 1.00 H new ATOM 0 HB2 GLN A 16 44.613 -21.204 12.741 1.00 1.00 H new ATOM 0 HB3 GLN A 16 45.092 -20.005 13.925 1.00 1.00 H new ATOM 0 HG2 GLN A 16 43.226 -18.915 13.064 1.00 1.00 H new ATOM 0 HG3 GLN A 16 44.429 -18.293 11.952 1.00 1.00 H new ATOM 0 HE21 GLN A 16 43.288 -18.194 9.975 1.00 1.00 H new ATOM 0 HE22 GLN A 16 42.473 -19.587 9.256 1.00 1.00 H new ATOM 224 N SER A 17 45.939 -18.767 10.071 1.00 1.00 N ATOM 225 CA SER A 17 45.710 -18.616 8.638 1.00 1.00 C ATOM 226 C SER A 17 46.991 -18.893 7.858 1.00 1.00 C ATOM 227 O SER A 17 46.994 -19.677 6.909 1.00 1.00 O ATOM 228 CB SER A 17 45.221 -17.200 8.334 1.00 1.00 C ATOM 229 OG SER A 17 46.314 -16.413 7.881 1.00 1.00 O ATOM 0 H SER A 17 45.994 -17.889 10.588 1.00 1.00 H new ATOM 0 HA SER A 17 44.950 -19.336 8.333 1.00 1.00 H new ATOM 0 HB2 SER A 17 44.439 -17.228 7.575 1.00 1.00 H new ATOM 0 HB3 SER A 17 44.783 -16.755 9.227 1.00 1.00 H new ATOM 0 HG SER A 17 46.003 -15.505 7.684 1.00 1.00 H new ATOM 235 N GLU A 18 48.078 -18.244 8.265 1.00 1.00 N ATOM 236 CA GLU A 18 49.360 -18.429 7.596 1.00 1.00 C ATOM 237 C GLU A 18 49.659 -19.913 7.412 1.00 1.00 C ATOM 238 O GLU A 18 50.367 -20.302 6.482 1.00 1.00 O ATOM 239 CB GLU A 18 50.476 -17.780 8.418 1.00 1.00 C ATOM 240 CG GLU A 18 50.896 -18.726 9.545 1.00 1.00 C ATOM 241 CD GLU A 18 51.592 -17.942 10.652 1.00 1.00 C ATOM 242 OE1 GLU A 18 52.027 -16.834 10.383 1.00 1.00 O ATOM 243 OE2 GLU A 18 51.680 -18.461 11.753 1.00 1.00 O ATOM 0 H GLU A 18 48.097 -17.591 9.048 1.00 1.00 H new ATOM 0 HA GLU A 18 49.309 -17.956 6.615 1.00 1.00 H new ATOM 0 HB2 GLU A 18 51.330 -17.557 7.779 1.00 1.00 H new ATOM 0 HB3 GLU A 18 50.132 -16.833 8.833 1.00 1.00 H new ATOM 0 HG2 GLU A 18 50.021 -19.238 9.946 1.00 1.00 H new ATOM 0 HG3 GLU A 18 51.565 -19.494 9.156 1.00 1.00 H new ATOM 250 N CYS A 19 49.115 -20.737 8.301 1.00 1.00 N ATOM 251 CA CYS A 19 49.330 -22.177 8.225 1.00 1.00 C ATOM 252 C CYS A 19 48.597 -22.767 7.024 1.00 1.00 C ATOM 253 O CYS A 19 49.032 -23.764 6.448 1.00 1.00 O ATOM 254 CB CYS A 19 48.835 -22.848 9.508 1.00 1.00 C ATOM 255 SG CYS A 19 49.593 -24.484 9.665 1.00 1.00 S ATOM 0 H CYS A 19 48.526 -20.435 9.077 1.00 1.00 H new ATOM 0 HA CYS A 19 50.398 -22.359 8.109 1.00 1.00 H new ATOM 0 HB2 CYS A 19 49.087 -22.234 10.373 1.00 1.00 H new ATOM 0 HB3 CYS A 19 47.749 -22.939 9.488 1.00 1.00 H new ATOM 0 HG CYS A 19 49.174 -25.053 10.756 1.00 1.00 H new ATOM 261 N GLU A 20 47.482 -22.145 6.655 1.00 1.00 N ATOM 262 CA GLU A 20 46.696 -22.618 5.521 1.00 1.00 C ATOM 263 C GLU A 20 47.123 -21.908 4.240 1.00 1.00 C ATOM 264 O GLU A 20 46.821 -22.364 3.137 1.00 1.00 O ATOM 265 CB GLU A 20 45.208 -22.365 5.776 1.00 1.00 C ATOM 266 CG GLU A 20 44.719 -23.283 6.897 1.00 1.00 C ATOM 267 CD GLU A 20 44.396 -24.665 6.338 1.00 1.00 C ATOM 268 OE1 GLU A 20 43.369 -24.795 5.693 1.00 1.00 O ATOM 269 OE2 GLU A 20 45.182 -25.571 6.561 1.00 1.00 O ATOM 0 H GLU A 20 47.105 -21.319 7.120 1.00 1.00 H new ATOM 0 HA GLU A 20 46.868 -23.688 5.404 1.00 1.00 H new ATOM 0 HB2 GLU A 20 45.047 -21.322 6.049 1.00 1.00 H new ATOM 0 HB3 GLU A 20 44.636 -22.548 4.866 1.00 1.00 H new ATOM 0 HG2 GLU A 20 45.483 -23.364 7.671 1.00 1.00 H new ATOM 0 HG3 GLU A 20 43.833 -22.856 7.367 1.00 1.00 H new ATOM 276 N TYR A 21 47.826 -20.791 4.393 1.00 1.00 N ATOM 277 CA TYR A 21 48.288 -20.027 3.241 1.00 1.00 C ATOM 278 C TYR A 21 49.373 -20.794 2.491 1.00 1.00 C ATOM 279 O TYR A 21 49.322 -20.924 1.268 1.00 1.00 O ATOM 280 CB TYR A 21 48.838 -18.675 3.698 1.00 1.00 C ATOM 281 CG TYR A 21 49.436 -17.949 2.517 1.00 1.00 C ATOM 282 CD1 TYR A 21 50.738 -18.248 2.098 1.00 1.00 C ATOM 283 CD2 TYR A 21 48.689 -16.977 1.842 1.00 1.00 C ATOM 284 CE1 TYR A 21 51.293 -17.574 1.002 1.00 1.00 C ATOM 285 CE2 TYR A 21 49.243 -16.303 0.746 1.00 1.00 C ATOM 286 CZ TYR A 21 50.546 -16.602 0.327 1.00 1.00 C ATOM 287 OH TYR A 21 51.092 -15.939 -0.753 1.00 1.00 O ATOM 0 H TYR A 21 48.087 -20.397 5.297 1.00 1.00 H new ATOM 0 HA TYR A 21 47.443 -19.867 2.571 1.00 1.00 H new ATOM 0 HB2 TYR A 21 48.041 -18.077 4.140 1.00 1.00 H new ATOM 0 HB3 TYR A 21 49.594 -18.820 4.470 1.00 1.00 H new ATOM 0 HD1 TYR A 21 51.314 -18.998 2.619 1.00 1.00 H new ATOM 0 HD2 TYR A 21 47.685 -16.746 2.166 1.00 1.00 H new ATOM 0 HE1 TYR A 21 52.297 -17.805 0.678 1.00 1.00 H new ATOM 0 HE2 TYR A 21 48.666 -15.554 0.224 1.00 1.00 H new ATOM 0 HH TYR A 21 50.441 -15.298 -1.107 1.00 1.00 H new ATOM 297 N THR A 22 50.354 -21.297 3.232 1.00 1.00 N ATOM 298 CA THR A 22 51.447 -22.049 2.627 1.00 1.00 C ATOM 299 C THR A 22 50.913 -23.274 1.892 1.00 1.00 C ATOM 300 O THR A 22 51.618 -23.886 1.090 1.00 1.00 O ATOM 301 CB THR A 22 52.439 -22.490 3.704 1.00 1.00 C ATOM 302 OG1 THR A 22 51.728 -23.060 4.794 1.00 1.00 O ATOM 303 CG2 THR A 22 53.240 -21.280 4.190 1.00 1.00 C ATOM 0 H THR A 22 50.415 -21.199 4.245 1.00 1.00 H new ATOM 0 HA THR A 22 51.954 -21.402 1.911 1.00 1.00 H new ATOM 0 HB THR A 22 53.122 -23.230 3.288 1.00 1.00 H new ATOM 0 HG1 THR A 22 52.362 -23.345 5.485 1.00 1.00 H new ATOM 0 HG21 THR A 22 53.947 -21.596 4.958 1.00 1.00 H new ATOM 0 HG22 THR A 22 53.785 -20.844 3.353 1.00 1.00 H new ATOM 0 HG23 THR A 22 52.560 -20.537 4.607 1.00 1.00 H new ATOM 311 N ASP A 23 49.662 -23.628 2.173 1.00 1.00 N ATOM 312 CA ASP A 23 49.043 -24.782 1.533 1.00 1.00 C ATOM 313 C ASP A 23 48.101 -24.337 0.420 1.00 1.00 C ATOM 314 O ASP A 23 48.147 -24.864 -0.693 1.00 1.00 O ATOM 315 CB ASP A 23 48.263 -25.597 2.567 1.00 1.00 C ATOM 316 CG ASP A 23 48.951 -26.937 2.802 1.00 1.00 C ATOM 317 OD1 ASP A 23 50.074 -26.929 3.281 1.00 1.00 O ATOM 318 OD2 ASP A 23 48.346 -27.952 2.501 1.00 1.00 O ATOM 0 H ASP A 23 49.062 -23.136 2.835 1.00 1.00 H new ATOM 0 HA ASP A 23 49.831 -25.400 1.102 1.00 1.00 H new ATOM 0 HB2 ASP A 23 48.197 -25.044 3.504 1.00 1.00 H new ATOM 0 HB3 ASP A 23 47.242 -25.759 2.220 1.00 1.00 H new ATOM 323 N TRP A 24 47.248 -23.365 0.725 1.00 1.00 N ATOM 324 CA TRP A 24 46.300 -22.858 -0.259 1.00 1.00 C ATOM 325 C TRP A 24 46.986 -22.642 -1.604 1.00 1.00 C ATOM 326 O TRP A 24 46.430 -22.964 -2.655 1.00 1.00 O ATOM 327 CB TRP A 24 45.699 -21.538 0.227 1.00 1.00 C ATOM 328 CG TRP A 24 45.236 -20.739 -0.949 1.00 1.00 C ATOM 329 CD1 TRP A 24 44.165 -21.039 -1.721 1.00 1.00 C ATOM 330 CD2 TRP A 24 45.807 -19.517 -1.500 1.00 1.00 C ATOM 331 NE1 TRP A 24 44.044 -20.080 -2.709 1.00 1.00 N ATOM 332 CE2 TRP A 24 45.033 -19.120 -2.616 1.00 1.00 C ATOM 333 CE3 TRP A 24 46.912 -18.722 -1.144 1.00 1.00 C ATOM 334 CZ2 TRP A 24 45.342 -17.976 -3.352 1.00 1.00 C ATOM 335 CZ3 TRP A 24 47.227 -17.570 -1.882 1.00 1.00 C ATOM 336 CH2 TRP A 24 46.443 -17.198 -2.984 1.00 1.00 C ATOM 0 H TRP A 24 47.194 -22.916 1.639 1.00 1.00 H new ATOM 0 HA TRP A 24 45.506 -23.595 -0.384 1.00 1.00 H new ATOM 0 HB2 TRP A 24 44.864 -21.732 0.900 1.00 1.00 H new ATOM 0 HB3 TRP A 24 46.441 -20.975 0.794 1.00 1.00 H new ATOM 0 HD1 TRP A 24 43.512 -21.889 -1.587 1.00 1.00 H new ATOM 0 HE1 TRP A 24 43.313 -20.081 -3.420 1.00 1.00 H new ATOM 0 HE3 TRP A 24 47.522 -19.000 -0.297 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 44.735 -17.694 -4.200 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 48.077 -16.967 -1.600 1.00 1.00 H new ATOM 0 HH2 TRP A 24 46.690 -16.311 -3.548 1.00 1.00 H new ATOM 347 N LYS A 25 48.197 -22.096 -1.565 1.00 1.00 N ATOM 348 CA LYS A 25 48.950 -21.842 -2.788 1.00 1.00 C ATOM 349 C LYS A 25 48.982 -23.088 -3.666 1.00 1.00 C ATOM 350 O LYS A 25 48.935 -22.996 -4.893 1.00 1.00 O ATOM 351 CB LYS A 25 50.380 -21.422 -2.443 1.00 1.00 C ATOM 352 CG LYS A 25 50.349 -20.149 -1.595 1.00 1.00 C ATOM 353 CD LYS A 25 51.291 -19.107 -2.202 1.00 1.00 C ATOM 354 CE LYS A 25 50.711 -18.601 -3.526 1.00 1.00 C ATOM 355 NZ LYS A 25 50.304 -17.175 -3.377 1.00 1.00 N ATOM 0 H LYS A 25 48.675 -21.823 -0.707 1.00 1.00 H new ATOM 0 HA LYS A 25 48.457 -21.038 -3.335 1.00 1.00 H new ATOM 0 HB2 LYS A 25 50.884 -22.221 -1.899 1.00 1.00 H new ATOM 0 HB3 LYS A 25 50.950 -21.249 -3.356 1.00 1.00 H new ATOM 0 HG2 LYS A 25 49.334 -19.754 -1.550 1.00 1.00 H new ATOM 0 HG3 LYS A 25 50.649 -20.374 -0.572 1.00 1.00 H new ATOM 0 HD2 LYS A 25 51.424 -18.275 -1.510 1.00 1.00 H new ATOM 0 HD3 LYS A 25 52.275 -19.545 -2.368 1.00 1.00 H new ATOM 0 HE2 LYS A 25 51.451 -18.698 -4.320 1.00 1.00 H new ATOM 0 HE3 LYS A 25 49.852 -19.207 -3.815 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 49.270 -17.118 -3.277 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 50.757 -16.771 -2.532 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 50.600 -16.640 -4.218 1.00 1.00 H new ATOM 369 N SER A 26 49.060 -24.253 -3.031 1.00 1.00 N ATOM 370 CA SER A 26 49.098 -25.513 -3.766 1.00 1.00 C ATOM 371 C SER A 26 47.699 -26.111 -3.873 1.00 1.00 C ATOM 372 O SER A 26 47.298 -26.589 -4.934 1.00 1.00 O ATOM 373 CB SER A 26 50.026 -26.501 -3.061 1.00 1.00 C ATOM 374 OG SER A 26 50.985 -25.782 -2.297 1.00 1.00 O ATOM 0 H SER A 26 49.098 -24.351 -2.016 1.00 1.00 H new ATOM 0 HA SER A 26 49.475 -25.316 -4.770 1.00 1.00 H new ATOM 0 HB2 SER A 26 49.449 -27.161 -2.413 1.00 1.00 H new ATOM 0 HB3 SER A 26 50.528 -27.133 -3.794 1.00 1.00 H new ATOM 0 HG SER A 26 51.581 -26.413 -1.842 1.00 1.00 H new ATOM 380 N SER A 27 46.964 -26.084 -2.767 1.00 1.00 N ATOM 381 CA SER A 27 45.610 -26.628 -2.747 1.00 1.00 C ATOM 382 C SER A 27 44.668 -25.753 -3.567 1.00 1.00 C ATOM 383 O SER A 27 43.533 -26.139 -3.847 1.00 1.00 O ATOM 384 CB SER A 27 45.104 -26.715 -1.307 1.00 1.00 C ATOM 385 OG SER A 27 45.429 -27.991 -0.772 1.00 1.00 O ATOM 0 H SER A 27 47.279 -25.695 -1.878 1.00 1.00 H new ATOM 0 HA SER A 27 45.633 -27.626 -3.185 1.00 1.00 H new ATOM 0 HB2 SER A 27 45.556 -25.929 -0.702 1.00 1.00 H new ATOM 0 HB3 SER A 27 44.026 -26.560 -1.278 1.00 1.00 H new ATOM 0 HG SER A 27 45.108 -28.050 0.152 1.00 1.00 H new ATOM 391 N GLY A 28 45.146 -24.573 -3.950 1.00 1.00 N ATOM 392 CA GLY A 28 44.336 -23.652 -4.738 1.00 1.00 C ATOM 393 C GLY A 28 44.389 -24.011 -6.219 1.00 1.00 C ATOM 394 O GLY A 28 43.854 -23.291 -7.062 1.00 1.00 O ATOM 0 H GLY A 28 46.083 -24.234 -3.729 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.304 -23.680 -4.390 1.00 1.00 H new ATOM 0 HA3 GLY A 28 44.693 -22.632 -4.594 1.00 1.00 H new ATOM 398 N ALA A 29 45.038 -25.128 -6.528 1.00 1.00 N ATOM 399 CA ALA A 29 45.155 -25.575 -7.912 1.00 1.00 C ATOM 400 C ALA A 29 44.167 -26.701 -8.198 1.00 1.00 C ATOM 401 O ALA A 29 44.057 -27.169 -9.331 1.00 1.00 O ATOM 402 CB ALA A 29 46.579 -26.063 -8.184 1.00 1.00 C ATOM 0 H ALA A 29 45.488 -25.737 -5.845 1.00 1.00 H new ATOM 0 HA ALA A 29 44.928 -24.733 -8.566 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.658 -26.395 -9.219 1.00 1.00 H new ATOM 0 HB2 ALA A 29 47.282 -25.249 -8.009 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.813 -26.893 -7.518 1.00 1.00 H new ATOM 408 N LEU A 30 43.450 -27.129 -7.162 1.00 1.00 N ATOM 409 CA LEU A 30 42.471 -28.202 -7.309 1.00 1.00 C ATOM 410 C LEU A 30 41.140 -27.810 -6.672 1.00 1.00 C ATOM 411 O LEU A 30 40.161 -28.551 -6.754 1.00 1.00 O ATOM 412 CB LEU A 30 42.995 -29.481 -6.654 1.00 1.00 C ATOM 413 CG LEU A 30 43.173 -29.251 -5.152 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.041 -29.944 -4.391 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.517 -29.830 -4.704 1.00 1.00 C ATOM 0 H LEU A 30 43.528 -26.752 -6.217 1.00 1.00 H new ATOM 0 HA LEU A 30 42.312 -28.377 -8.373 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.299 -30.302 -6.827 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.945 -29.769 -7.103 1.00 1.00 H new ATOM 0 HG LEU A 30 43.149 -28.181 -4.943 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.168 -29.780 -3.321 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.083 -29.533 -4.710 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.064 -31.014 -4.599 1.00 1.00 H new ATOM 0 HD21 LEU A 30 44.645 -29.667 -3.634 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.540 -30.899 -4.913 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.324 -29.337 -5.245 1.00 1.00 H new ATOM 446 N PRO A 32 39.401 -24.915 -7.451 1.00 1.00 N ATOM 447 CA PRO A 32 38.510 -24.289 -8.474 1.00 1.00 C ATOM 448 C PRO A 32 37.564 -25.306 -9.107 1.00 1.00 C ATOM 449 O PRO A 32 36.473 -24.957 -9.557 1.00 1.00 O ATOM 450 CB PRO A 32 39.475 -23.719 -9.521 1.00 1.00 C ATOM 451 CG PRO A 32 40.795 -23.614 -8.835 1.00 1.00 C ATOM 452 CD PRO A 32 40.822 -24.717 -7.783 1.00 1.00 C ATOM 0 HA PRO A 32 37.865 -23.529 -8.034 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.537 -24.371 -10.393 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.139 -22.744 -9.875 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.613 -23.735 -9.546 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.916 -22.634 -8.373 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.274 -25.630 -8.171 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.401 -24.422 -6.908 1.00 1.00 H new ATOM 460 N ALA A 33 37.990 -26.564 -9.138 1.00 1.00 N ATOM 461 CA ALA A 33 37.172 -27.623 -9.718 1.00 1.00 C ATOM 462 C ALA A 33 35.819 -27.697 -9.020 1.00 1.00 C ATOM 463 O ALA A 33 34.784 -27.400 -9.616 1.00 1.00 O ATOM 464 CB ALA A 33 37.890 -28.968 -9.590 1.00 1.00 C ATOM 0 H ALA A 33 38.890 -26.874 -8.771 1.00 1.00 H new ATOM 0 HA ALA A 33 37.012 -27.397 -10.772 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.272 -29.753 -10.026 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.844 -28.923 -10.116 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.067 -29.187 -8.537 1.00 1.00 H new ATOM 470 N ILE A 34 35.833 -28.097 -7.753 1.00 1.00 N ATOM 471 CA ILE A 34 34.599 -28.206 -6.983 1.00 1.00 C ATOM 472 C ILE A 34 33.798 -26.911 -7.073 1.00 1.00 C ATOM 473 O ILE A 34 32.579 -26.934 -7.242 1.00 1.00 O ATOM 474 CB ILE A 34 34.925 -28.515 -5.517 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.134 -30.025 -5.351 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.776 -28.048 -4.618 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.796 -30.718 -5.072 1.00 1.00 C ATOM 0 H ILE A 34 36.678 -28.349 -7.241 1.00 1.00 H new ATOM 0 HA ILE A 34 34.000 -29.017 -7.398 1.00 1.00 H new ATOM 0 HB ILE A 34 35.835 -27.988 -5.230 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.584 -30.438 -6.253 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.828 -30.215 -4.532 1.00 1.00 H new ATOM 0 HG21 ILE A 34 34.014 -28.271 -3.578 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.635 -26.974 -4.736 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.860 -28.567 -4.899 1.00 1.00 H new ATOM 0 HD11 ILE A 34 33.958 -31.790 -4.956 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.362 -30.316 -4.157 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.115 -30.542 -5.904 1.00 1.00 H new ATOM 489 N TYR A 35 34.493 -25.784 -6.961 1.00 1.00 N ATOM 490 CA TYR A 35 33.835 -24.484 -7.033 1.00 1.00 C ATOM 491 C TYR A 35 33.045 -24.355 -8.331 1.00 1.00 C ATOM 492 O TYR A 35 31.836 -24.125 -8.313 1.00 1.00 O ATOM 493 CB TYR A 35 34.878 -23.367 -6.953 1.00 1.00 C ATOM 494 CG TYR A 35 34.696 -22.600 -5.665 1.00 1.00 C ATOM 495 CD1 TYR A 35 35.107 -23.164 -4.451 1.00 1.00 C ATOM 496 CD2 TYR A 35 34.116 -21.326 -5.684 1.00 1.00 C ATOM 497 CE1 TYR A 35 34.939 -22.453 -3.256 1.00 1.00 C ATOM 498 CE2 TYR A 35 33.947 -20.615 -4.489 1.00 1.00 C ATOM 499 CZ TYR A 35 34.358 -21.180 -3.276 1.00 1.00 C ATOM 500 OH TYR A 35 34.192 -20.479 -2.099 1.00 1.00 O ATOM 0 H TYR A 35 35.503 -25.743 -6.821 1.00 1.00 H new ATOM 0 HA TYR A 35 33.146 -24.398 -6.193 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.882 -23.788 -6.999 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.774 -22.696 -7.806 1.00 1.00 H new ATOM 0 HD1 TYR A 35 35.554 -24.147 -4.436 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.799 -20.891 -6.620 1.00 1.00 H new ATOM 0 HE1 TYR A 35 35.258 -22.887 -2.320 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.500 -19.632 -4.503 1.00 1.00 H new ATOM 0 HH TYR A 35 33.775 -19.613 -2.290 1.00 1.00 H new ATOM 510 N MET A 36 33.737 -24.505 -9.455 1.00 1.00 N ATOM 511 CA MET A 36 33.092 -24.404 -10.758 1.00 1.00 C ATOM 512 C MET A 36 32.023 -25.481 -10.912 1.00 1.00 C ATOM 513 O MET A 36 30.856 -25.182 -11.163 1.00 1.00 O ATOM 514 CB MET A 36 34.132 -24.551 -11.870 1.00 1.00 C ATOM 515 CG MET A 36 34.671 -23.171 -12.251 1.00 1.00 C ATOM 516 SD MET A 36 33.392 -22.247 -13.138 1.00 1.00 S ATOM 517 CE MET A 36 33.357 -20.804 -12.048 1.00 1.00 C ATOM 0 H MET A 36 34.738 -24.696 -9.490 1.00 1.00 H new ATOM 0 HA MET A 36 32.618 -23.425 -10.832 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.948 -25.192 -11.537 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.684 -25.031 -12.740 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.973 -22.627 -11.356 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.558 -23.275 -12.875 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.621 -20.089 -12.415 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.088 -21.117 -11.039 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.341 -20.336 -12.033 1.00 1.00 H new ATOM 527 N LEU A 37 32.432 -26.737 -10.760 1.00 1.00 N ATOM 528 CA LEU A 37 31.502 -27.854 -10.884 1.00 1.00 C ATOM 529 C LEU A 37 30.248 -27.605 -10.053 1.00 1.00 C ATOM 530 O LEU A 37 29.176 -28.125 -10.361 1.00 1.00 O ATOM 531 CB LEU A 37 32.174 -29.148 -10.423 1.00 1.00 C ATOM 532 CG LEU A 37 31.188 -30.310 -10.551 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.889 -31.504 -11.201 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.688 -30.708 -9.161 1.00 1.00 C ATOM 0 H LEU A 37 33.394 -27.006 -10.552 1.00 1.00 H new ATOM 0 HA LEU A 37 31.216 -27.947 -11.932 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.062 -29.343 -11.024 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.504 -29.050 -9.389 1.00 1.00 H new ATOM 0 HG LEU A 37 30.343 -30.004 -11.168 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.187 -32.333 -11.292 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.247 -31.221 -12.191 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.733 -31.811 -10.584 1.00 1.00 H new ATOM 0 HD21 LEU A 37 29.985 -31.536 -9.251 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.533 -31.014 -8.544 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.189 -29.857 -8.696 1.00 1.00 H new ATOM 546 N VAL A 38 30.389 -26.811 -8.998 1.00 1.00 N ATOM 547 CA VAL A 38 29.259 -26.504 -8.128 1.00 1.00 C ATOM 548 C VAL A 38 28.622 -25.175 -8.524 1.00 1.00 C ATOM 549 O VAL A 38 27.461 -24.915 -8.208 1.00 1.00 O ATOM 550 CB VAL A 38 29.722 -26.437 -6.672 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.606 -25.846 -5.809 1.00 1.00 C ATOM 552 CG2 VAL A 38 30.054 -27.847 -6.179 1.00 1.00 C ATOM 0 H VAL A 38 31.268 -26.371 -8.725 1.00 1.00 H new ATOM 0 HA VAL A 38 28.517 -27.295 -8.236 1.00 1.00 H new ATOM 0 HB VAL A 38 30.609 -25.807 -6.601 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.935 -25.798 -4.771 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.367 -24.842 -6.161 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.719 -26.476 -5.879 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.384 -27.801 -5.141 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.166 -28.476 -6.250 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.848 -28.270 -6.794 1.00 1.00 H new ATOM 562 N PHE A 39 29.388 -24.339 -9.215 1.00 1.00 N ATOM 563 CA PHE A 39 28.887 -23.039 -9.647 1.00 1.00 C ATOM 564 C PHE A 39 28.026 -23.186 -10.897 1.00 1.00 C ATOM 565 O PHE A 39 26.856 -22.802 -10.906 1.00 1.00 O ATOM 566 CB PHE A 39 30.059 -22.100 -9.940 1.00 1.00 C ATOM 567 CG PHE A 39 29.553 -20.681 -10.050 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.000 -20.227 -11.254 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.640 -19.819 -8.951 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.532 -18.911 -11.356 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.173 -18.504 -9.053 1.00 1.00 C ATOM 572 CZ PHE A 39 28.619 -18.050 -10.257 1.00 1.00 C ATOM 0 H PHE A 39 30.351 -24.535 -9.487 1.00 1.00 H new ATOM 0 HA PHE A 39 28.277 -22.620 -8.847 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.803 -22.171 -9.147 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.552 -22.394 -10.867 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.935 -20.891 -12.103 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.068 -20.169 -8.023 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.104 -18.561 -12.284 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.240 -17.839 -8.204 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.259 -17.035 -10.337 1.00 1.00 H new ATOM 582 N LEU A 40 28.613 -23.742 -11.952 1.00 1.00 N ATOM 583 CA LEU A 40 27.888 -23.934 -13.203 1.00 1.00 C ATOM 584 C LEU A 40 26.751 -24.933 -13.017 1.00 1.00 C ATOM 585 O LEU A 40 26.037 -25.259 -13.965 1.00 1.00 O ATOM 586 CB LEU A 40 28.842 -24.441 -14.285 1.00 1.00 C ATOM 587 CG LEU A 40 29.471 -25.760 -13.836 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.854 -26.915 -14.626 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.980 -25.718 -14.090 1.00 1.00 C ATOM 0 H LEU A 40 29.580 -24.065 -11.967 1.00 1.00 H new ATOM 0 HA LEU A 40 27.467 -22.976 -13.508 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.303 -24.584 -15.222 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.620 -23.701 -14.474 1.00 1.00 H new ATOM 0 HG LEU A 40 29.285 -25.907 -12.772 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.303 -27.855 -14.306 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.779 -26.946 -14.446 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.040 -26.768 -15.690 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.429 -26.658 -13.770 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.166 -25.571 -15.154 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.421 -24.895 -13.527 1.00 1.00 H new ATOM 601 N LEU A 41 26.588 -25.415 -11.789 1.00 1.00 N ATOM 602 CA LEU A 41 25.535 -26.378 -11.491 1.00 1.00 C ATOM 603 C LEU A 41 24.333 -25.682 -10.859 1.00 1.00 C ATOM 604 O LEU A 41 23.253 -25.633 -11.446 1.00 1.00 O ATOM 605 CB LEU A 41 26.064 -27.450 -10.537 1.00 1.00 C ATOM 606 CG LEU A 41 26.178 -28.784 -11.280 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.909 -29.799 -10.398 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.778 -29.310 -11.606 1.00 1.00 C ATOM 0 H LEU A 41 27.167 -25.157 -10.990 1.00 1.00 H new ATOM 0 HA LEU A 41 25.221 -26.844 -12.425 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.038 -27.155 -10.146 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.395 -27.554 -9.683 1.00 1.00 H new ATOM 0 HG LEU A 41 26.736 -28.636 -12.205 1.00 1.00 H new ATOM 0 HD11 LEU A 41 26.990 -30.749 -10.927 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.907 -29.427 -10.165 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.351 -29.945 -9.473 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.860 -30.260 -12.135 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.220 -29.457 -10.681 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.256 -28.589 -12.234 1.00 1.00 H new ATOM 620 N GLY A 42 24.529 -25.148 -9.657 1.00 1.00 N ATOM 621 CA GLY A 42 23.452 -24.460 -8.953 1.00 1.00 C ATOM 622 C GLY A 42 23.477 -22.963 -9.240 1.00 1.00 C ATOM 623 O GLY A 42 22.789 -22.185 -8.579 1.00 1.00 O ATOM 0 H GLY A 42 25.416 -25.178 -9.154 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.491 -24.876 -9.257 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.548 -24.629 -7.881 1.00 1.00 H new ATOM 627 N THR A 43 24.271 -22.566 -10.231 1.00 1.00 N ATOM 628 CA THR A 43 24.376 -21.158 -10.597 1.00 1.00 C ATOM 629 C THR A 43 24.310 -20.992 -12.113 1.00 1.00 C ATOM 630 O THR A 43 24.917 -20.080 -12.675 1.00 1.00 O ATOM 631 CB THR A 43 25.691 -20.577 -10.073 1.00 1.00 C ATOM 632 OG1 THR A 43 26.221 -21.437 -9.074 1.00 1.00 O ATOM 633 CG2 THR A 43 25.437 -19.192 -9.475 1.00 1.00 C ATOM 0 H THR A 43 24.847 -23.195 -10.791 1.00 1.00 H new ATOM 0 HA THR A 43 23.540 -20.622 -10.148 1.00 1.00 H new ATOM 0 HB THR A 43 26.403 -20.490 -10.894 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.389 -22.322 -9.460 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.374 -18.779 -9.102 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.030 -18.533 -10.242 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.725 -19.275 -8.654 1.00 1.00 H new ATOM 641 N THR A 44 23.566 -21.879 -12.766 1.00 1.00 N ATOM 642 CA THR A 44 23.422 -21.823 -14.217 1.00 1.00 C ATOM 643 C THR A 44 21.962 -22.016 -14.615 1.00 1.00 C ATOM 644 O THR A 44 21.410 -21.233 -15.387 1.00 1.00 O ATOM 645 CB THR A 44 24.278 -22.911 -14.869 1.00 1.00 C ATOM 646 OG1 THR A 44 25.633 -22.488 -14.902 1.00 1.00 O ATOM 647 CG2 THR A 44 23.786 -23.165 -16.295 1.00 1.00 C ATOM 0 H THR A 44 23.057 -22.640 -12.318 1.00 1.00 H new ATOM 0 HA THR A 44 23.756 -20.844 -14.561 1.00 1.00 H new ATOM 0 HB THR A 44 24.198 -23.832 -14.291 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.183 -23.184 -15.318 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.397 -23.940 -16.758 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.746 -23.490 -16.269 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.864 -22.246 -16.876 1.00 1.00 H new ATOM 655 N GLY A 45 21.344 -23.063 -14.079 1.00 1.00 N ATOM 656 CA GLY A 45 19.946 -23.349 -14.382 1.00 1.00 C ATOM 657 C GLY A 45 19.045 -22.928 -13.227 1.00 1.00 C ATOM 658 O GLY A 45 17.823 -22.871 -13.369 1.00 1.00 O ATOM 0 H GLY A 45 21.784 -23.723 -13.438 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.651 -22.823 -15.290 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.822 -24.414 -14.576 1.00 1.00 H new ATOM 662 N ASN A 46 19.657 -22.633 -12.084 1.00 1.00 N ATOM 663 CA ASN A 46 18.900 -22.218 -10.909 1.00 1.00 C ATOM 664 C ASN A 46 18.514 -20.745 -11.015 1.00 1.00 C ATOM 665 O ASN A 46 17.341 -20.392 -10.903 1.00 1.00 O ATOM 666 CB ASN A 46 19.736 -22.439 -9.646 1.00 1.00 C ATOM 667 CG ASN A 46 19.885 -21.127 -8.882 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.853 -20.309 -9.194 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 19.099 -20.839 -7.980 1.00 1.00 N flip ATOM 0 H ASN A 46 20.667 -22.673 -11.947 1.00 1.00 H new ATOM 0 HA ASN A 46 17.991 -22.817 -10.853 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.260 -23.187 -9.011 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.719 -22.827 -9.914 1.00 1.00 H new ATOM 0 HD21 ASN A 46 18.343 -21.480 -7.738 1.00 1.00 H new ATOM 0 HD22 ASN A 46 19.203 -19.959 -7.474 1.00 1.00 H new ATOM 676 N GLY A 47 19.510 -19.892 -11.232 1.00 1.00 N ATOM 677 CA GLY A 47 19.264 -18.460 -11.351 1.00 1.00 C ATOM 678 C GLY A 47 18.295 -18.165 -12.491 1.00 1.00 C ATOM 679 O GLY A 47 17.342 -17.404 -12.328 1.00 1.00 O ATOM 0 H GLY A 47 20.488 -20.165 -11.328 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.857 -18.078 -10.415 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.205 -17.939 -11.525 1.00 1.00 H new ATOM 683 N LEU A 48 18.546 -18.773 -13.647 1.00 1.00 N ATOM 684 CA LEU A 48 17.690 -18.565 -14.809 1.00 1.00 C ATOM 685 C LEU A 48 16.256 -18.985 -14.496 1.00 1.00 C ATOM 686 O LEU A 48 15.307 -18.272 -14.820 1.00 1.00 O ATOM 687 CB LEU A 48 18.218 -19.374 -15.997 1.00 1.00 C ATOM 688 CG LEU A 48 17.434 -19.016 -17.268 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.681 -17.552 -17.651 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.890 -19.921 -18.414 1.00 1.00 C ATOM 0 H LEU A 48 19.329 -19.408 -13.803 1.00 1.00 H new ATOM 0 HA LEU A 48 17.698 -17.505 -15.062 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.278 -19.169 -16.144 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.125 -20.440 -15.791 1.00 1.00 H new ATOM 0 HG LEU A 48 16.370 -19.159 -17.080 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.119 -17.312 -18.554 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.355 -16.903 -16.838 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.744 -17.398 -17.834 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.336 -19.670 -19.318 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.956 -19.776 -18.590 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.704 -20.962 -18.151 1.00 1.00 H new ATOM 702 N VAL A 49 16.106 -20.146 -13.866 1.00 1.00 N ATOM 703 CA VAL A 49 14.782 -20.644 -13.517 1.00 1.00 C ATOM 704 C VAL A 49 14.112 -19.716 -12.513 1.00 1.00 C ATOM 705 O VAL A 49 13.144 -19.029 -12.838 1.00 1.00 O ATOM 706 CB VAL A 49 14.888 -22.050 -12.923 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.625 -22.358 -12.116 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.031 -23.070 -14.054 1.00 1.00 C ATOM 0 H VAL A 49 16.877 -20.754 -13.589 1.00 1.00 H new ATOM 0 HA VAL A 49 14.178 -20.680 -14.424 1.00 1.00 H new ATOM 0 HB VAL A 49 15.759 -22.105 -12.270 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.699 -23.360 -11.692 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.521 -21.630 -11.311 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.754 -22.304 -12.769 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.107 -24.072 -13.633 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.159 -23.015 -14.706 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.929 -22.850 -14.631 1.00 1.00 H new ATOM 718 N LEU A 50 14.637 -19.698 -11.292 1.00 1.00 N ATOM 719 CA LEU A 50 14.084 -18.845 -10.247 1.00 1.00 C ATOM 720 C LEU A 50 13.735 -17.478 -10.813 1.00 1.00 C ATOM 721 O LEU A 50 12.764 -16.849 -10.391 1.00 1.00 O ATOM 722 CB LEU A 50 15.098 -18.682 -9.114 1.00 1.00 C ATOM 723 CG LEU A 50 15.385 -20.044 -8.471 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.483 -19.886 -7.418 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.117 -20.587 -7.802 1.00 1.00 C ATOM 0 H LEU A 50 15.438 -20.260 -11.004 1.00 1.00 H new ATOM 0 HA LEU A 50 13.179 -19.313 -9.859 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.022 -18.250 -9.500 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.712 -17.991 -8.365 1.00 1.00 H new ATOM 0 HG LEU A 50 15.709 -20.742 -9.243 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.689 -20.853 -6.959 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.389 -19.508 -7.891 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.154 -19.184 -6.652 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.331 -21.555 -7.348 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.785 -19.891 -7.032 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.332 -20.702 -8.550 1.00 1.00 H new ATOM 737 N TRP A 51 14.526 -17.026 -11.779 1.00 1.00 N ATOM 738 CA TRP A 51 14.279 -15.735 -12.399 1.00 1.00 C ATOM 739 C TRP A 51 13.026 -15.808 -13.260 1.00 1.00 C ATOM 740 O TRP A 51 12.049 -15.104 -13.017 1.00 1.00 O ATOM 741 CB TRP A 51 15.475 -15.325 -13.265 1.00 1.00 C ATOM 742 CG TRP A 51 15.137 -14.079 -14.020 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.288 -12.820 -13.547 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.588 -13.949 -15.363 1.00 1.00 C ATOM 745 NE1 TRP A 51 14.868 -11.926 -14.516 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.427 -12.573 -15.653 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.218 -14.881 -16.350 1.00 1.00 C ATOM 748 CZ2 TRP A 51 13.918 -12.138 -16.877 1.00 1.00 C ATOM 749 CZ3 TRP A 51 13.705 -14.446 -17.583 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.556 -13.078 -17.845 1.00 1.00 C ATOM 0 H TRP A 51 15.334 -17.529 -12.145 1.00 1.00 H new ATOM 0 HA TRP A 51 14.137 -14.991 -11.615 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.351 -15.158 -12.639 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.728 -16.127 -13.959 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.673 -12.556 -12.573 1.00 1.00 H new ATOM 0 HE1 TRP A 51 14.882 -10.912 -14.404 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.329 -15.938 -16.158 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 13.805 -11.082 -17.075 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.424 -15.170 -18.333 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.161 -12.750 -18.795 1.00 1.00 H new ATOM 761 N THR A 52 13.059 -16.681 -14.256 1.00 1.00 N ATOM 762 CA THR A 52 11.918 -16.855 -15.148 1.00 1.00 C ATOM 763 C THR A 52 10.654 -17.134 -14.344 1.00 1.00 C ATOM 764 O THR A 52 9.624 -16.488 -14.537 1.00 1.00 O ATOM 765 CB THR A 52 12.183 -18.019 -16.096 1.00 1.00 C ATOM 766 OG1 THR A 52 12.987 -17.575 -17.180 1.00 1.00 O ATOM 767 CG2 THR A 52 10.858 -18.566 -16.630 1.00 1.00 C ATOM 0 H THR A 52 13.858 -17.278 -14.468 1.00 1.00 H new ATOM 0 HA THR A 52 11.778 -15.938 -15.721 1.00 1.00 H new ATOM 0 HB THR A 52 12.705 -18.810 -15.557 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.012 -16.595 -17.189 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.054 -19.398 -17.307 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.245 -18.912 -15.798 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.329 -17.778 -17.167 1.00 1.00 H new ATOM 775 N VAL A 53 10.742 -18.104 -13.440 1.00 1.00 N ATOM 776 CA VAL A 53 9.602 -18.467 -12.608 1.00 1.00 C ATOM 777 C VAL A 53 8.974 -17.222 -11.995 1.00 1.00 C ATOM 778 O VAL A 53 7.753 -17.064 -11.997 1.00 1.00 O ATOM 779 CB VAL A 53 10.051 -19.417 -11.496 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.994 -19.447 -10.392 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.226 -20.825 -12.070 1.00 1.00 C ATOM 0 H VAL A 53 11.586 -18.650 -13.266 1.00 1.00 H new ATOM 0 HA VAL A 53 8.860 -18.965 -13.232 1.00 1.00 H new ATOM 0 HB VAL A 53 10.998 -19.070 -11.083 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.314 -20.124 -9.600 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.866 -18.445 -9.983 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.047 -19.794 -10.805 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.546 -21.503 -11.279 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.278 -21.170 -12.483 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.979 -20.806 -12.858 1.00 1.00 H new ATOM 791 N PHE A 54 9.816 -16.340 -11.468 1.00 1.00 N ATOM 792 CA PHE A 54 9.333 -15.111 -10.851 1.00 1.00 C ATOM 793 C PHE A 54 8.436 -14.335 -11.812 1.00 1.00 C ATOM 794 O PHE A 54 7.496 -13.663 -11.390 1.00 1.00 O ATOM 795 CB PHE A 54 10.516 -14.238 -10.431 1.00 1.00 C ATOM 796 CG PHE A 54 10.557 -14.139 -8.924 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.929 -15.252 -8.162 1.00 1.00 C ATOM 798 CD2 PHE A 54 10.225 -12.936 -8.291 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.968 -15.162 -6.766 1.00 1.00 C ATOM 800 CE2 PHE A 54 10.265 -12.846 -6.894 1.00 1.00 C ATOM 801 CZ PHE A 54 10.635 -13.960 -6.131 1.00 1.00 C ATOM 0 H PHE A 54 10.830 -16.452 -11.456 1.00 1.00 H new ATOM 0 HA PHE A 54 8.748 -15.378 -9.971 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.447 -14.665 -10.804 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.423 -13.244 -10.869 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.186 -16.180 -8.651 1.00 1.00 H new ATOM 0 HD2 PHE A 54 9.938 -12.077 -8.880 1.00 1.00 H new ATOM 0 HE1 PHE A 54 11.255 -16.021 -6.178 1.00 1.00 H new ATOM 0 HE2 PHE A 54 10.010 -11.917 -6.405 1.00 1.00 H new ATOM 0 HZ PHE A 54 10.663 -13.892 -5.054 1.00 1.00 H new ATOM 811 N ARG A 55 8.722 -14.442 -13.108 1.00 1.00 N ATOM 812 CA ARG A 55 7.916 -13.754 -14.111 1.00 1.00 C ATOM 813 C ARG A 55 6.799 -14.672 -14.587 1.00 1.00 C ATOM 814 O ARG A 55 5.718 -14.218 -14.962 1.00 1.00 O ATOM 815 CB ARG A 55 8.763 -13.327 -15.321 1.00 1.00 C ATOM 816 CG ARG A 55 10.261 -13.349 -15.000 1.00 1.00 C ATOM 817 CD ARG A 55 10.604 -12.311 -13.931 1.00 1.00 C ATOM 818 NE ARG A 55 11.823 -12.715 -13.250 1.00 1.00 N ATOM 819 CZ ARG A 55 12.357 -11.983 -12.277 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.797 -10.858 -11.926 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.439 -12.390 -11.673 1.00 1.00 N ATOM 0 H ARG A 55 9.495 -14.991 -13.484 1.00 1.00 H new ATOM 0 HA ARG A 55 7.501 -12.859 -13.648 1.00 1.00 H new ATOM 0 HB2 ARG A 55 8.561 -13.993 -16.160 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.472 -12.324 -15.633 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.549 -14.342 -14.654 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.834 -13.148 -15.905 1.00 1.00 H new ATOM 0 HD2 ARG A 55 10.736 -11.330 -14.388 1.00 1.00 H new ATOM 0 HD3 ARG A 55 9.786 -12.222 -13.216 1.00 1.00 H new ATOM 0 HE ARG A 55 12.281 -13.584 -13.526 1.00 1.00 H new ATOM 0 HH11 ARG A 55 10.950 -10.541 -12.398 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.206 -10.296 -11.180 1.00 1.00 H new ATOM 0 HH21 ARG A 55 13.876 -13.270 -11.947 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.848 -11.828 -10.927 1.00 1.00 H new ATOM 835 N LYS A 56 7.074 -15.972 -14.565 1.00 1.00 N ATOM 836 CA LYS A 56 6.094 -16.962 -14.990 1.00 1.00 C ATOM 837 C LYS A 56 4.837 -16.858 -14.139 1.00 1.00 C ATOM 838 O LYS A 56 3.739 -16.646 -14.654 1.00 1.00 O ATOM 839 CB LYS A 56 6.686 -18.365 -14.856 1.00 1.00 C ATOM 840 CG LYS A 56 5.903 -19.343 -15.733 1.00 1.00 C ATOM 841 CD LYS A 56 6.669 -19.587 -17.034 1.00 1.00 C ATOM 842 CE LYS A 56 5.880 -20.554 -17.920 1.00 1.00 C ATOM 843 NZ LYS A 56 4.908 -19.785 -18.748 1.00 1.00 N ATOM 0 H LYS A 56 7.965 -16.363 -14.258 1.00 1.00 H new ATOM 0 HA LYS A 56 5.834 -16.774 -16.032 1.00 1.00 H new ATOM 0 HB2 LYS A 56 7.735 -18.357 -15.152 1.00 1.00 H new ATOM 0 HB3 LYS A 56 6.651 -18.687 -13.815 1.00 1.00 H new ATOM 0 HG2 LYS A 56 5.755 -20.284 -15.204 1.00 1.00 H new ATOM 0 HG3 LYS A 56 4.914 -18.941 -15.951 1.00 1.00 H new ATOM 0 HD2 LYS A 56 6.826 -18.644 -17.558 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.654 -19.999 -16.816 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.560 -21.113 -18.563 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.353 -21.282 -17.303 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 4.371 -20.440 -19.351 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 4.252 -19.271 -18.126 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 5.422 -19.107 -19.346 1.00 1.00 H new ATOM 857 N LYS A 57 5.009 -17.008 -12.830 1.00 1.00 N ATOM 858 CA LYS A 57 3.884 -16.928 -11.910 1.00 1.00 C ATOM 859 C LYS A 57 3.558 -15.472 -11.597 1.00 1.00 C ATOM 860 O LYS A 57 2.426 -15.140 -11.242 1.00 1.00 O ATOM 861 CB LYS A 57 4.214 -17.667 -10.614 1.00 1.00 C ATOM 862 CG LYS A 57 4.044 -19.171 -10.829 1.00 1.00 C ATOM 863 CD LYS A 57 4.863 -19.933 -9.786 1.00 1.00 C ATOM 864 CE LYS A 57 4.354 -19.591 -8.384 1.00 1.00 C ATOM 865 NZ LYS A 57 4.857 -20.602 -7.413 1.00 1.00 N ATOM 0 H LYS A 57 5.910 -17.184 -12.386 1.00 1.00 H new ATOM 0 HA LYS A 57 3.018 -17.393 -12.381 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.236 -17.446 -10.307 1.00 1.00 H new ATOM 0 HB3 LYS A 57 3.559 -17.327 -9.812 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.992 -19.443 -10.750 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.369 -19.444 -11.833 1.00 1.00 H new ATOM 0 HD2 LYS A 57 4.785 -21.006 -9.961 1.00 1.00 H new ATOM 0 HD3 LYS A 57 5.917 -19.672 -9.875 1.00 1.00 H new ATOM 0 HE2 LYS A 57 4.691 -18.595 -8.096 1.00 1.00 H new ATOM 0 HE3 LYS A 57 3.264 -19.573 -8.375 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 4.511 -20.370 -6.460 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 4.514 -21.545 -7.685 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 5.897 -20.598 -7.415 1.00 1.00 H new ATOM 879 N GLY A 58 4.558 -14.606 -11.732 1.00 1.00 N ATOM 880 CA GLY A 58 4.370 -13.187 -11.462 1.00 1.00 C ATOM 881 C GLY A 58 3.548 -12.530 -12.564 1.00 1.00 C ATOM 882 O GLY A 58 2.886 -11.518 -12.340 1.00 1.00 O ATOM 0 H GLY A 58 5.501 -14.861 -12.025 1.00 1.00 H new ATOM 0 HA2 GLY A 58 3.869 -13.058 -10.503 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.340 -12.696 -11.384 1.00 1.00 H new ATOM 886 N HIS A 59 3.598 -13.115 -13.756 1.00 1.00 N ATOM 887 CA HIS A 59 2.855 -12.579 -14.889 1.00 1.00 C ATOM 888 C HIS A 59 1.395 -12.348 -14.510 1.00 1.00 C ATOM 889 O HIS A 59 0.723 -11.492 -15.085 1.00 1.00 O ATOM 890 CB HIS A 59 2.931 -13.548 -16.071 1.00 1.00 C ATOM 891 CG HIS A 59 4.035 -13.123 -17.001 1.00 1.00 C ATOM 892 ND1 HIS A 59 4.977 -14.017 -17.486 1.00 1.00 N ATOM 893 CD2 HIS A 59 4.360 -11.905 -17.544 1.00 1.00 C ATOM 894 CE1 HIS A 59 5.815 -13.330 -18.284 1.00 1.00 C ATOM 895 NE2 HIS A 59 5.485 -12.038 -18.353 1.00 1.00 N ATOM 0 H HIS A 59 4.141 -13.954 -13.961 1.00 1.00 H new ATOM 0 HA HIS A 59 3.301 -11.626 -15.173 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.113 -14.561 -15.713 1.00 1.00 H new ATOM 0 HB3 HIS A 59 1.980 -13.564 -16.603 1.00 1.00 H new ATOM 0 HD2 HIS A 59 3.824 -10.983 -17.370 1.00 1.00 H new ATOM 0 HE1 HIS A 59 6.652 -13.770 -18.805 1.00 1.00 H new ATOM 0 HE2 HIS A 59 5.956 -11.306 -18.884 1.00 1.00 H new