USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 56 LYS NZ :NH3+ -105:sc= -1.71 (180deg=-1.28!) USER MOD Set 1.2: A 57 LYS NZ :NH3+ 177:sc= -1.35 (180deg=-0.834) USER MOD Single : A 15 ASN : amide:sc= -1.49! C(o=-1.5!,f=-4.3!) USER MOD Single : A 16 GLN : amide:sc= -2.79! C(o=-2.8!,f=-2.6!) USER MOD Single : A 17 SER OG : rot -55:sc= -0.47 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 164:sc= 0.0448 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 173:sc= 0 (180deg=-0.00443) USER MOD Single : A 43 THR OG1 : rot 59:sc= -0.0337 USER MOD Single : A 44 THR OG1 : rot 171:sc= -0.427 USER MOD Single : A 46 ASN : amide:sc= -0.0554 X(o=-0.055,f=0) USER MOD Single : A 52 THR OG1 : rot 76:sc= 1.15 USER MOD Single : A 59 HIS : no HD1:sc= -0.0665 X(o=-0.067,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 25.343 -8.391 -6.909 1.00 1.00 N ATOM 165 CA GLY A 12 24.868 -9.745 -6.655 1.00 1.00 C ATOM 166 C GLY A 12 26.031 -10.719 -6.518 1.00 1.00 C ATOM 167 O GLY A 12 25.902 -11.771 -5.892 1.00 1.00 O ATOM 0 HA2 GLY A 12 24.269 -9.759 -5.744 1.00 1.00 H new ATOM 0 HA3 GLY A 12 24.217 -10.064 -7.469 1.00 1.00 H new ATOM 171 N ALA A 13 27.164 -10.358 -7.109 1.00 1.00 N ATOM 172 CA ALA A 13 28.355 -11.201 -7.053 1.00 1.00 C ATOM 173 C ALA A 13 29.450 -10.521 -6.241 1.00 1.00 C ATOM 174 O ALA A 13 30.371 -11.175 -5.749 1.00 1.00 O ATOM 175 CB ALA A 13 28.865 -11.476 -8.468 1.00 1.00 C ATOM 0 H ALA A 13 27.284 -9.490 -7.631 1.00 1.00 H new ATOM 0 HA ALA A 13 28.091 -12.143 -6.572 1.00 1.00 H new ATOM 0 HB1 ALA A 13 29.754 -12.105 -8.419 1.00 1.00 H new ATOM 0 HB2 ALA A 13 28.091 -11.986 -9.041 1.00 1.00 H new ATOM 0 HB3 ALA A 13 29.115 -10.533 -8.954 1.00 1.00 H new ATOM 181 N ASP A 14 29.342 -9.205 -6.103 1.00 1.00 N ATOM 182 CA ASP A 14 30.326 -8.443 -5.347 1.00 1.00 C ATOM 183 C ASP A 14 29.791 -8.108 -3.960 1.00 1.00 C ATOM 184 O ASP A 14 30.556 -7.808 -3.044 1.00 1.00 O ATOM 185 CB ASP A 14 30.666 -7.152 -6.092 1.00 1.00 C ATOM 186 CG ASP A 14 29.396 -6.348 -6.345 1.00 1.00 C ATOM 187 OD1 ASP A 14 28.524 -6.857 -7.030 1.00 1.00 O ATOM 188 OD2 ASP A 14 29.313 -5.235 -5.850 1.00 1.00 O ATOM 0 H ASP A 14 28.587 -8.647 -6.502 1.00 1.00 H new ATOM 0 HA ASP A 14 31.226 -9.048 -5.239 1.00 1.00 H new ATOM 0 HB2 ASP A 14 31.371 -6.560 -5.508 1.00 1.00 H new ATOM 0 HB3 ASP A 14 31.153 -7.386 -7.039 1.00 1.00 H new ATOM 193 N ASN A 15 28.472 -8.162 -3.814 1.00 1.00 N ATOM 194 CA ASN A 15 27.843 -7.863 -2.535 1.00 1.00 C ATOM 195 C ASN A 15 28.300 -8.852 -1.469 1.00 1.00 C ATOM 196 O ASN A 15 28.415 -8.505 -0.294 1.00 1.00 O ATOM 197 CB ASN A 15 26.321 -7.923 -2.671 1.00 1.00 C ATOM 198 CG ASN A 15 25.670 -7.752 -1.303 1.00 1.00 C ATOM 199 OD1 ASN A 15 25.859 -8.585 -0.417 1.00 1.00 O ATOM 200 ND2 ASN A 15 24.912 -6.714 -1.076 1.00 1.00 N ATOM 0 H ASN A 15 27.822 -8.408 -4.560 1.00 1.00 H new ATOM 0 HA ASN A 15 28.139 -6.858 -2.234 1.00 1.00 H new ATOM 0 HB2 ASN A 15 25.977 -7.141 -3.347 1.00 1.00 H new ATOM 0 HB3 ASN A 15 26.024 -8.876 -3.108 1.00 1.00 H new ATOM 0 HD21 ASN A 15 24.475 -6.592 -0.163 1.00 1.00 H new ATOM 0 HD22 ASN A 15 24.757 -6.025 -1.812 1.00 1.00 H new ATOM 207 N GLN A 16 28.560 -10.087 -1.888 1.00 1.00 N ATOM 208 CA GLN A 16 29.003 -11.120 -0.961 1.00 1.00 C ATOM 209 C GLN A 16 30.510 -11.327 -1.069 1.00 1.00 C ATOM 210 O GLN A 16 31.076 -12.198 -0.408 1.00 1.00 O ATOM 211 CB GLN A 16 28.284 -12.436 -1.263 1.00 1.00 C ATOM 212 CG GLN A 16 28.847 -13.043 -2.549 1.00 1.00 C ATOM 213 CD GLN A 16 29.989 -13.999 -2.218 1.00 1.00 C ATOM 214 OE1 GLN A 16 29.795 -14.965 -1.480 1.00 1.00 O ATOM 215 NE2 GLN A 16 31.172 -13.786 -2.722 1.00 1.00 N ATOM 0 H GLN A 16 28.472 -10.394 -2.857 1.00 1.00 H new ATOM 0 HA GLN A 16 28.763 -10.798 0.052 1.00 1.00 H new ATOM 0 HB2 GLN A 16 28.413 -13.131 -0.434 1.00 1.00 H new ATOM 0 HB3 GLN A 16 27.213 -12.261 -1.369 1.00 1.00 H new ATOM 0 HG2 GLN A 16 28.061 -13.574 -3.085 1.00 1.00 H new ATOM 0 HG3 GLN A 16 29.204 -12.252 -3.209 1.00 1.00 H new ATOM 0 HE21 GLN A 16 31.329 -12.985 -3.333 1.00 1.00 H new ATOM 0 HE22 GLN A 16 31.941 -14.421 -2.505 1.00 1.00 H new ATOM 224 N SER A 17 31.155 -10.521 -1.908 1.00 1.00 N ATOM 225 CA SER A 17 32.598 -10.627 -2.095 1.00 1.00 C ATOM 226 C SER A 17 33.323 -9.531 -1.322 1.00 1.00 C ATOM 227 O SER A 17 34.398 -9.759 -0.767 1.00 1.00 O ATOM 228 CB SER A 17 32.941 -10.517 -3.580 1.00 1.00 C ATOM 229 OG SER A 17 33.164 -9.153 -3.911 1.00 1.00 O ATOM 0 H SER A 17 30.706 -9.794 -2.464 1.00 1.00 H new ATOM 0 HA SER A 17 32.923 -11.597 -1.717 1.00 1.00 H new ATOM 0 HB2 SER A 17 33.829 -11.107 -3.804 1.00 1.00 H new ATOM 0 HB3 SER A 17 32.128 -10.921 -4.184 1.00 1.00 H new ATOM 0 HG SER A 17 32.380 -8.622 -3.656 1.00 1.00 H new ATOM 235 N GLU A 18 32.730 -8.342 -1.289 1.00 1.00 N ATOM 236 CA GLU A 18 33.334 -7.219 -0.580 1.00 1.00 C ATOM 237 C GLU A 18 33.804 -7.652 0.806 1.00 1.00 C ATOM 238 O GLU A 18 34.728 -7.065 1.370 1.00 1.00 O ATOM 239 CB GLU A 18 32.324 -6.078 -0.449 1.00 1.00 C ATOM 240 CG GLU A 18 31.454 -6.299 0.789 1.00 1.00 C ATOM 241 CD GLU A 18 30.166 -5.490 0.673 1.00 1.00 C ATOM 242 OE1 GLU A 18 30.255 -4.316 0.351 1.00 1.00 O ATOM 243 OE2 GLU A 18 29.111 -6.055 0.906 1.00 1.00 O ATOM 0 H GLU A 18 31.840 -8.132 -1.740 1.00 1.00 H new ATOM 0 HA GLU A 18 34.196 -6.873 -1.151 1.00 1.00 H new ATOM 0 HB2 GLU A 18 32.846 -5.124 -0.373 1.00 1.00 H new ATOM 0 HB3 GLU A 18 31.699 -6.029 -1.341 1.00 1.00 H new ATOM 0 HG2 GLU A 18 31.220 -7.358 0.894 1.00 1.00 H new ATOM 0 HG3 GLU A 18 32.000 -6.003 1.685 1.00 1.00 H new ATOM 250 N CYS A 19 33.162 -8.680 1.350 1.00 1.00 N ATOM 251 CA CYS A 19 33.522 -9.183 2.671 1.00 1.00 C ATOM 252 C CYS A 19 34.551 -10.302 2.553 1.00 1.00 C ATOM 253 O CYS A 19 35.363 -10.510 3.454 1.00 1.00 O ATOM 254 CB CYS A 19 32.277 -9.706 3.387 1.00 1.00 C ATOM 255 SG CYS A 19 32.617 -9.853 5.159 1.00 1.00 S ATOM 0 H CYS A 19 32.394 -9.179 0.900 1.00 1.00 H new ATOM 0 HA CYS A 19 33.954 -8.365 3.247 1.00 1.00 H new ATOM 0 HB2 CYS A 19 31.438 -9.030 3.222 1.00 1.00 H new ATOM 0 HB3 CYS A 19 31.990 -10.675 2.979 1.00 1.00 H new ATOM 0 HG CYS A 19 31.558 -10.296 5.769 1.00 1.00 H new ATOM 261 N GLU A 20 34.509 -11.019 1.436 1.00 1.00 N ATOM 262 CA GLU A 20 35.442 -12.117 1.206 1.00 1.00 C ATOM 263 C GLU A 20 36.678 -11.613 0.470 1.00 1.00 C ATOM 264 O GLU A 20 37.668 -12.330 0.331 1.00 1.00 O ATOM 265 CB GLU A 20 34.761 -13.213 0.381 1.00 1.00 C ATOM 266 CG GLU A 20 35.673 -14.441 0.297 1.00 1.00 C ATOM 267 CD GLU A 20 34.882 -15.641 -0.212 1.00 1.00 C ATOM 268 OE1 GLU A 20 34.687 -15.731 -1.413 1.00 1.00 O ATOM 269 OE2 GLU A 20 34.479 -16.451 0.607 1.00 1.00 O ATOM 0 H GLU A 20 33.843 -10.862 0.679 1.00 1.00 H new ATOM 0 HA GLU A 20 35.747 -12.527 2.169 1.00 1.00 H new ATOM 0 HB2 GLU A 20 33.809 -13.486 0.837 1.00 1.00 H new ATOM 0 HB3 GLU A 20 34.540 -12.843 -0.620 1.00 1.00 H new ATOM 0 HG2 GLU A 20 36.511 -14.238 -0.370 1.00 1.00 H new ATOM 0 HG3 GLU A 20 36.093 -14.661 1.279 1.00 1.00 H new ATOM 276 N TYR A 21 36.613 -10.371 0.004 1.00 1.00 N ATOM 277 CA TYR A 21 37.732 -9.773 -0.714 1.00 1.00 C ATOM 278 C TYR A 21 39.038 -10.016 0.031 1.00 1.00 C ATOM 279 O TYR A 21 40.090 -10.209 -0.580 1.00 1.00 O ATOM 280 CB TYR A 21 37.502 -8.269 -0.860 1.00 1.00 C ATOM 281 CG TYR A 21 38.833 -7.558 -0.888 1.00 1.00 C ATOM 282 CD1 TYR A 21 39.672 -7.686 -2.002 1.00 1.00 C ATOM 283 CD2 TYR A 21 39.233 -6.772 0.200 1.00 1.00 C ATOM 284 CE1 TYR A 21 40.907 -7.030 -2.028 1.00 1.00 C ATOM 285 CE2 TYR A 21 40.468 -6.115 0.174 1.00 1.00 C ATOM 286 CZ TYR A 21 41.306 -6.244 -0.940 1.00 1.00 C ATOM 287 OH TYR A 21 42.525 -5.597 -0.966 1.00 1.00 O ATOM 0 H TYR A 21 35.802 -9.762 0.110 1.00 1.00 H new ATOM 0 HA TYR A 21 37.799 -10.234 -1.700 1.00 1.00 H new ATOM 0 HB2 TYR A 21 36.948 -8.062 -1.775 1.00 1.00 H new ATOM 0 HB3 TYR A 21 36.898 -7.900 -0.031 1.00 1.00 H new ATOM 0 HD1 TYR A 21 39.365 -8.292 -2.842 1.00 1.00 H new ATOM 0 HD2 TYR A 21 38.587 -6.673 1.060 1.00 1.00 H new ATOM 0 HE1 TYR A 21 41.553 -7.130 -2.888 1.00 1.00 H new ATOM 0 HE2 TYR A 21 40.775 -5.508 1.013 1.00 1.00 H new ATOM 0 HH TYR A 21 42.646 -5.094 -0.134 1.00 1.00 H new ATOM 297 N THR A 22 38.963 -9.999 1.355 1.00 1.00 N ATOM 298 CA THR A 22 40.145 -10.210 2.183 1.00 1.00 C ATOM 299 C THR A 22 40.557 -11.680 2.183 1.00 1.00 C ATOM 300 O THR A 22 41.706 -12.010 2.480 1.00 1.00 O ATOM 301 CB THR A 22 39.860 -9.760 3.617 1.00 1.00 C ATOM 302 OG1 THR A 22 38.754 -10.492 4.128 1.00 1.00 O ATOM 303 CG2 THR A 22 39.537 -8.266 3.631 1.00 1.00 C ATOM 0 H THR A 22 38.101 -9.842 1.878 1.00 1.00 H new ATOM 0 HA THR A 22 40.962 -9.621 1.767 1.00 1.00 H new ATOM 0 HB THR A 22 40.737 -9.944 4.238 1.00 1.00 H new ATOM 0 HG1 THR A 22 38.570 -10.207 5.047 1.00 1.00 H new ATOM 0 HG21 THR A 22 39.334 -7.947 4.653 1.00 1.00 H new ATOM 0 HG22 THR A 22 40.386 -7.707 3.238 1.00 1.00 H new ATOM 0 HG23 THR A 22 38.660 -8.077 3.012 1.00 1.00 H new ATOM 311 N ASP A 23 39.614 -12.560 1.858 1.00 1.00 N ATOM 312 CA ASP A 23 39.894 -13.994 1.835 1.00 1.00 C ATOM 313 C ASP A 23 40.051 -14.501 0.403 1.00 1.00 C ATOM 314 O ASP A 23 41.080 -15.078 0.053 1.00 1.00 O ATOM 315 CB ASP A 23 38.759 -14.754 2.523 1.00 1.00 C ATOM 316 CG ASP A 23 39.217 -15.246 3.893 1.00 1.00 C ATOM 317 OD1 ASP A 23 39.223 -14.447 4.814 1.00 1.00 O ATOM 318 OD2 ASP A 23 39.552 -16.413 3.998 1.00 1.00 O ATOM 0 H ASP A 23 38.657 -12.309 1.609 1.00 1.00 H new ATOM 0 HA ASP A 23 40.830 -14.166 2.367 1.00 1.00 H new ATOM 0 HB2 ASP A 23 37.890 -14.106 2.632 1.00 1.00 H new ATOM 0 HB3 ASP A 23 38.451 -15.599 1.908 1.00 1.00 H new ATOM 323 N TRP A 24 39.022 -14.292 -0.413 1.00 1.00 N ATOM 324 CA TRP A 24 39.047 -14.740 -1.804 1.00 1.00 C ATOM 325 C TRP A 24 40.431 -14.551 -2.420 1.00 1.00 C ATOM 326 O TRP A 24 40.905 -15.402 -3.173 1.00 1.00 O ATOM 327 CB TRP A 24 38.022 -13.958 -2.626 1.00 1.00 C ATOM 328 CG TRP A 24 38.597 -13.652 -3.972 1.00 1.00 C ATOM 329 CD1 TRP A 24 38.447 -14.420 -5.074 1.00 1.00 C ATOM 330 CD2 TRP A 24 39.412 -12.513 -4.375 1.00 1.00 C ATOM 331 NE1 TRP A 24 39.117 -13.826 -6.129 1.00 1.00 N ATOM 332 CE2 TRP A 24 39.728 -12.648 -5.747 1.00 1.00 C ATOM 333 CE3 TRP A 24 39.902 -11.386 -3.689 1.00 1.00 C ATOM 334 CZ2 TRP A 24 40.503 -11.700 -6.417 1.00 1.00 C ATOM 335 CZ3 TRP A 24 40.683 -10.430 -4.360 1.00 1.00 C ATOM 336 CH2 TRP A 24 40.982 -10.587 -5.720 1.00 1.00 C ATOM 0 H TRP A 24 38.162 -13.817 -0.137 1.00 1.00 H new ATOM 0 HA TRP A 24 38.800 -15.802 -1.816 1.00 1.00 H new ATOM 0 HB2 TRP A 24 37.106 -14.538 -2.733 1.00 1.00 H new ATOM 0 HB3 TRP A 24 37.756 -13.034 -2.113 1.00 1.00 H new ATOM 0 HD1 TRP A 24 37.894 -15.346 -5.123 1.00 1.00 H new ATOM 0 HE1 TRP A 24 39.155 -14.211 -7.073 1.00 1.00 H new ATOM 0 HE3 TRP A 24 39.676 -11.255 -2.641 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 40.731 -11.825 -7.465 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 41.055 -9.569 -3.824 1.00 1.00 H new ATOM 0 HH2 TRP A 24 41.583 -9.848 -6.230 1.00 1.00 H new ATOM 347 N LYS A 25 41.070 -13.432 -2.103 1.00 1.00 N ATOM 348 CA LYS A 25 42.395 -13.146 -2.640 1.00 1.00 C ATOM 349 C LYS A 25 43.290 -14.375 -2.540 1.00 1.00 C ATOM 350 O LYS A 25 44.079 -14.657 -3.442 1.00 1.00 O ATOM 351 CB LYS A 25 43.030 -11.984 -1.875 1.00 1.00 C ATOM 352 CG LYS A 25 44.108 -11.334 -2.744 1.00 1.00 C ATOM 353 CD LYS A 25 44.784 -10.208 -1.960 1.00 1.00 C ATOM 354 CE LYS A 25 45.174 -9.082 -2.919 1.00 1.00 C ATOM 355 NZ LYS A 25 46.013 -8.084 -2.197 1.00 1.00 N ATOM 0 H LYS A 25 40.697 -12.713 -1.483 1.00 1.00 H new ATOM 0 HA LYS A 25 42.290 -12.873 -3.690 1.00 1.00 H new ATOM 0 HB2 LYS A 25 42.269 -11.250 -1.610 1.00 1.00 H new ATOM 0 HB3 LYS A 25 43.466 -12.343 -0.943 1.00 1.00 H new ATOM 0 HG2 LYS A 25 44.847 -12.078 -3.043 1.00 1.00 H new ATOM 0 HG3 LYS A 25 43.664 -10.940 -3.658 1.00 1.00 H new ATOM 0 HD2 LYS A 25 44.109 -9.829 -1.192 1.00 1.00 H new ATOM 0 HD3 LYS A 25 45.669 -10.587 -1.448 1.00 1.00 H new ATOM 0 HE2 LYS A 25 45.723 -9.487 -3.769 1.00 1.00 H new ATOM 0 HE3 LYS A 25 44.280 -8.602 -3.316 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 46.279 -7.318 -2.848 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 45.474 -7.689 -1.400 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 46.872 -8.547 -1.839 1.00 1.00 H new ATOM 369 N SER A 26 43.159 -15.101 -1.435 1.00 1.00 N ATOM 370 CA SER A 26 43.958 -16.303 -1.215 1.00 1.00 C ATOM 371 C SER A 26 43.092 -17.553 -1.322 1.00 1.00 C ATOM 372 O SER A 26 43.531 -18.583 -1.832 1.00 1.00 O ATOM 373 CB SER A 26 44.607 -16.250 0.167 1.00 1.00 C ATOM 374 OG SER A 26 45.491 -17.353 0.314 1.00 1.00 O ATOM 0 H SER A 26 42.510 -14.880 -0.680 1.00 1.00 H new ATOM 0 HA SER A 26 44.732 -16.346 -1.981 1.00 1.00 H new ATOM 0 HB2 SER A 26 45.152 -15.314 0.290 1.00 1.00 H new ATOM 0 HB3 SER A 26 43.841 -16.277 0.942 1.00 1.00 H new ATOM 0 HG SER A 26 45.910 -17.321 1.199 1.00 1.00 H new ATOM 380 N SER A 27 41.859 -17.458 -0.835 1.00 1.00 N ATOM 381 CA SER A 27 40.941 -18.589 -0.879 1.00 1.00 C ATOM 382 C SER A 27 40.103 -18.554 -2.152 1.00 1.00 C ATOM 383 O SER A 27 38.998 -19.096 -2.192 1.00 1.00 O ATOM 384 CB SER A 27 40.021 -18.558 0.340 1.00 1.00 C ATOM 385 OG SER A 27 40.622 -17.773 1.362 1.00 1.00 O ATOM 0 H SER A 27 41.475 -16.615 -0.408 1.00 1.00 H new ATOM 0 HA SER A 27 41.527 -19.508 -0.871 1.00 1.00 H new ATOM 0 HB2 SER A 27 39.051 -18.141 0.068 1.00 1.00 H new ATOM 0 HB3 SER A 27 39.842 -19.571 0.701 1.00 1.00 H new ATOM 0 HG SER A 27 39.946 -17.530 2.028 1.00 1.00 H new ATOM 391 N GLY A 28 40.638 -17.913 -3.188 1.00 1.00 N ATOM 392 CA GLY A 28 39.935 -17.809 -4.463 1.00 1.00 C ATOM 393 C GLY A 28 40.804 -18.329 -5.602 1.00 1.00 C ATOM 394 O GLY A 28 40.673 -17.888 -6.744 1.00 1.00 O ATOM 0 H GLY A 28 41.552 -17.460 -3.170 1.00 1.00 H new ATOM 0 HA2 GLY A 28 39.006 -18.378 -4.419 1.00 1.00 H new ATOM 0 HA3 GLY A 28 39.664 -16.770 -4.651 1.00 1.00 H new ATOM 398 N ALA A 29 41.689 -19.269 -5.281 1.00 1.00 N ATOM 399 CA ALA A 29 42.579 -19.848 -6.282 1.00 1.00 C ATOM 400 C ALA A 29 42.507 -21.371 -6.250 1.00 1.00 C ATOM 401 O ALA A 29 43.367 -22.053 -6.807 1.00 1.00 O ATOM 402 CB ALA A 29 44.018 -19.399 -6.022 1.00 1.00 C ATOM 0 H ALA A 29 41.809 -19.644 -4.340 1.00 1.00 H new ATOM 0 HA ALA A 29 42.261 -19.502 -7.266 1.00 1.00 H new ATOM 0 HB1 ALA A 29 44.677 -19.835 -6.773 1.00 1.00 H new ATOM 0 HB2 ALA A 29 44.075 -18.312 -6.076 1.00 1.00 H new ATOM 0 HB3 ALA A 29 44.329 -19.730 -5.031 1.00 1.00 H new ATOM 408 N LEU A 30 41.476 -21.900 -5.597 1.00 1.00 N ATOM 409 CA LEU A 30 41.308 -23.346 -5.505 1.00 1.00 C ATOM 410 C LEU A 30 39.839 -23.712 -5.316 1.00 1.00 C ATOM 411 O LEU A 30 39.368 -24.717 -5.850 1.00 1.00 O ATOM 412 CB LEU A 30 42.130 -23.896 -4.337 1.00 1.00 C ATOM 413 CG LEU A 30 41.949 -22.999 -3.112 1.00 1.00 C ATOM 414 CD1 LEU A 30 41.723 -23.866 -1.873 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.206 -22.148 -2.915 1.00 1.00 C ATOM 0 H LEU A 30 40.752 -21.356 -5.129 1.00 1.00 H new ATOM 0 HA LEU A 30 41.659 -23.789 -6.437 1.00 1.00 H new ATOM 0 HB2 LEU A 30 41.814 -24.913 -4.105 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.184 -23.944 -4.612 1.00 1.00 H new ATOM 0 HG LEU A 30 41.087 -22.349 -3.262 1.00 1.00 H new ATOM 0 HD11 LEU A 30 41.594 -23.226 -1.000 1.00 1.00 H new ATOM 0 HD12 LEU A 30 40.829 -24.474 -2.013 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.584 -24.517 -1.722 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.079 -21.508 -2.042 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.067 -22.800 -2.765 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.369 -21.530 -3.798 1.00 1.00 H new ATOM 446 N PRO A 32 37.190 -21.819 -6.308 1.00 1.00 N ATOM 447 CA PRO A 32 36.401 -21.438 -7.519 1.00 1.00 C ATOM 448 C PRO A 32 36.256 -22.599 -8.498 1.00 1.00 C ATOM 449 O PRO A 32 35.365 -22.599 -9.348 1.00 1.00 O ATOM 450 CB PRO A 32 37.202 -20.293 -8.146 1.00 1.00 C ATOM 451 CG PRO A 32 38.057 -19.757 -7.048 1.00 1.00 C ATOM 452 CD PRO A 32 38.350 -20.931 -6.120 1.00 1.00 C ATOM 0 HA PRO A 32 35.381 -21.152 -7.262 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.809 -20.649 -8.978 1.00 1.00 H new ATOM 0 HB3 PRO A 32 36.541 -19.522 -8.541 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.981 -19.336 -7.445 1.00 1.00 H new ATOM 0 HG3 PRO A 32 37.546 -18.957 -6.513 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.283 -21.429 -6.385 1.00 1.00 H new ATOM 0 HD3 PRO A 32 38.444 -20.609 -5.083 1.00 1.00 H new ATOM 460 N ALA A 33 37.136 -23.587 -8.375 1.00 1.00 N ATOM 461 CA ALA A 33 37.092 -24.745 -9.257 1.00 1.00 C ATOM 462 C ALA A 33 35.784 -25.507 -9.072 1.00 1.00 C ATOM 463 O ALA A 33 34.922 -25.498 -9.950 1.00 1.00 O ATOM 464 CB ALA A 33 38.273 -25.672 -8.966 1.00 1.00 C ATOM 0 H ALA A 33 37.882 -23.609 -7.679 1.00 1.00 H new ATOM 0 HA ALA A 33 37.154 -24.396 -10.288 1.00 1.00 H new ATOM 0 HB1 ALA A 33 38.231 -26.535 -9.631 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.207 -25.134 -9.129 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.224 -26.009 -7.931 1.00 1.00 H new ATOM 470 N ILE A 34 35.640 -26.162 -7.925 1.00 1.00 N ATOM 471 CA ILE A 34 34.427 -26.918 -7.644 1.00 1.00 C ATOM 472 C ILE A 34 33.213 -26.002 -7.716 1.00 1.00 C ATOM 473 O ILE A 34 32.204 -26.343 -8.331 1.00 1.00 O ATOM 474 CB ILE A 34 34.511 -27.557 -6.256 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.278 -28.876 -6.355 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.099 -27.826 -5.726 1.00 1.00 C ATOM 477 CD1 ILE A 34 35.607 -29.379 -4.951 1.00 1.00 C ATOM 0 H ILE A 34 36.340 -26.185 -7.183 1.00 1.00 H new ATOM 0 HA ILE A 34 34.326 -27.705 -8.391 1.00 1.00 H new ATOM 0 HB ILE A 34 35.028 -26.881 -5.575 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.682 -29.617 -6.888 1.00 1.00 H new ATOM 0 HG13 ILE A 34 36.195 -28.734 -6.926 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.162 -28.281 -4.738 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.551 -26.886 -5.659 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.578 -28.502 -6.404 1.00 1.00 H new ATOM 0 HD11 ILE A 34 36.154 -30.319 -5.020 1.00 1.00 H new ATOM 0 HD12 ILE A 34 36.220 -28.640 -4.434 1.00 1.00 H new ATOM 0 HD13 ILE A 34 34.683 -29.537 -4.395 1.00 1.00 H new ATOM 489 N TYR A 35 33.322 -24.836 -7.088 1.00 1.00 N ATOM 490 CA TYR A 35 32.227 -23.878 -7.095 1.00 1.00 C ATOM 491 C TYR A 35 31.613 -23.799 -8.486 1.00 1.00 C ATOM 492 O TYR A 35 30.414 -24.016 -8.658 1.00 1.00 O ATOM 493 CB TYR A 35 32.734 -22.498 -6.676 1.00 1.00 C ATOM 494 CG TYR A 35 31.984 -22.039 -5.449 1.00 1.00 C ATOM 495 CD1 TYR A 35 30.795 -21.310 -5.584 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.476 -22.344 -4.175 1.00 1.00 C ATOM 497 CE1 TYR A 35 30.099 -20.889 -4.446 1.00 1.00 C ATOM 498 CE2 TYR A 35 31.779 -21.922 -3.035 1.00 1.00 C ATOM 499 CZ TYR A 35 30.591 -21.194 -3.172 1.00 1.00 C ATOM 500 OH TYR A 35 29.904 -20.778 -2.048 1.00 1.00 O ATOM 0 H TYR A 35 34.149 -24.535 -6.573 1.00 1.00 H new ATOM 0 HA TYR A 35 31.467 -24.208 -6.387 1.00 1.00 H new ATOM 0 HB2 TYR A 35 33.803 -22.539 -6.468 1.00 1.00 H new ATOM 0 HB3 TYR A 35 32.595 -21.785 -7.489 1.00 1.00 H new ATOM 0 HD1 TYR A 35 30.416 -21.073 -6.567 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.393 -22.905 -4.070 1.00 1.00 H new ATOM 0 HE1 TYR A 35 29.182 -20.328 -4.551 1.00 1.00 H new ATOM 0 HE2 TYR A 35 32.158 -22.158 -2.052 1.00 1.00 H new ATOM 0 HH TYR A 35 30.381 -21.074 -1.245 1.00 1.00 H new ATOM 510 N MET A 36 32.446 -23.500 -9.477 1.00 1.00 N ATOM 511 CA MET A 36 31.971 -23.408 -10.850 1.00 1.00 C ATOM 512 C MET A 36 31.270 -24.699 -11.252 1.00 1.00 C ATOM 513 O MET A 36 30.097 -24.689 -11.625 1.00 1.00 O ATOM 514 CB MET A 36 33.144 -23.150 -11.796 1.00 1.00 C ATOM 515 CG MET A 36 33.293 -21.645 -12.024 1.00 1.00 C ATOM 516 SD MET A 36 31.914 -21.044 -13.030 1.00 1.00 S ATOM 517 CE MET A 36 31.317 -19.792 -11.867 1.00 1.00 C ATOM 0 H MET A 36 33.443 -23.319 -9.356 1.00 1.00 H new ATOM 0 HA MET A 36 31.265 -22.580 -10.917 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.062 -23.557 -11.373 1.00 1.00 H new ATOM 0 HB3 MET A 36 32.978 -23.658 -12.746 1.00 1.00 H new ATOM 0 HG2 MET A 36 33.314 -21.122 -11.068 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.239 -21.434 -12.523 1.00 1.00 H new ATOM 0 HE1 MET A 36 30.531 -19.202 -12.339 1.00 1.00 H new ATOM 0 HE2 MET A 36 30.919 -20.281 -10.978 1.00 1.00 H new ATOM 0 HE3 MET A 36 32.141 -19.137 -11.583 1.00 1.00 H new ATOM 527 N LEU A 37 31.995 -25.807 -11.168 1.00 1.00 N ATOM 528 CA LEU A 37 31.434 -27.104 -11.521 1.00 1.00 C ATOM 529 C LEU A 37 30.072 -27.287 -10.864 1.00 1.00 C ATOM 530 O LEU A 37 29.137 -27.796 -11.482 1.00 1.00 O ATOM 531 CB LEU A 37 32.377 -28.221 -11.070 1.00 1.00 C ATOM 532 CG LEU A 37 31.986 -29.530 -11.757 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.780 -29.682 -13.055 1.00 1.00 C ATOM 534 CD2 LEU A 37 32.301 -30.705 -10.828 1.00 1.00 C ATOM 0 H LEU A 37 32.967 -25.834 -10.860 1.00 1.00 H new ATOM 0 HA LEU A 37 31.314 -27.149 -12.603 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.407 -27.963 -11.316 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.328 -28.338 -9.987 1.00 1.00 H new ATOM 0 HG LEU A 37 30.920 -29.518 -11.982 1.00 1.00 H new ATOM 0 HD11 LEU A 37 32.501 -30.615 -13.545 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.559 -28.845 -13.717 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.846 -29.695 -12.830 1.00 1.00 H new ATOM 0 HD21 LEU A 37 32.023 -31.639 -11.316 1.00 1.00 H new ATOM 0 HD22 LEU A 37 33.368 -30.716 -10.604 1.00 1.00 H new ATOM 0 HD23 LEU A 37 31.737 -30.598 -9.902 1.00 1.00 H new ATOM 546 N VAL A 38 29.970 -26.872 -9.606 1.00 1.00 N ATOM 547 CA VAL A 38 28.717 -26.998 -8.871 1.00 1.00 C ATOM 548 C VAL A 38 27.760 -25.860 -9.220 1.00 1.00 C ATOM 549 O VAL A 38 26.547 -25.984 -9.045 1.00 1.00 O ATOM 550 CB VAL A 38 28.992 -26.992 -7.367 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.671 -26.867 -6.605 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.684 -28.299 -6.972 1.00 1.00 C ATOM 0 H VAL A 38 30.733 -26.449 -9.078 1.00 1.00 H new ATOM 0 HA VAL A 38 28.251 -27.942 -9.155 1.00 1.00 H new ATOM 0 HB VAL A 38 29.635 -26.148 -7.119 1.00 1.00 H new ATOM 0 HG11 VAL A 38 27.868 -26.863 -5.533 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.175 -25.938 -6.886 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.027 -27.711 -6.852 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.881 -28.297 -5.900 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.039 -29.142 -7.221 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.625 -28.390 -7.514 1.00 1.00 H new ATOM 562 N PHE A 39 28.307 -24.752 -9.712 1.00 1.00 N ATOM 563 CA PHE A 39 27.481 -23.606 -10.076 1.00 1.00 C ATOM 564 C PHE A 39 26.803 -23.836 -11.423 1.00 1.00 C ATOM 565 O PHE A 39 25.577 -23.828 -11.521 1.00 1.00 O ATOM 566 CB PHE A 39 28.336 -22.338 -10.147 1.00 1.00 C ATOM 567 CG PHE A 39 27.440 -21.124 -10.191 1.00 1.00 C ATOM 568 CD1 PHE A 39 26.871 -20.716 -11.403 1.00 1.00 C ATOM 569 CD2 PHE A 39 27.180 -20.405 -9.018 1.00 1.00 C ATOM 570 CE1 PHE A 39 26.041 -19.589 -11.443 1.00 1.00 C ATOM 571 CE2 PHE A 39 26.350 -19.277 -9.058 1.00 1.00 C ATOM 572 CZ PHE A 39 25.781 -18.869 -10.271 1.00 1.00 C ATOM 0 H PHE A 39 29.307 -24.624 -9.866 1.00 1.00 H new ATOM 0 HA PHE A 39 26.715 -23.484 -9.310 1.00 1.00 H new ATOM 0 HB2 PHE A 39 28.996 -22.284 -9.281 1.00 1.00 H new ATOM 0 HB3 PHE A 39 28.972 -22.365 -11.032 1.00 1.00 H new ATOM 0 HD1 PHE A 39 27.072 -21.271 -12.308 1.00 1.00 H new ATOM 0 HD2 PHE A 39 27.619 -20.720 -8.083 1.00 1.00 H new ATOM 0 HE1 PHE A 39 25.601 -19.275 -12.378 1.00 1.00 H new ATOM 0 HE2 PHE A 39 26.149 -18.722 -8.154 1.00 1.00 H new ATOM 0 HZ PHE A 39 25.142 -17.999 -10.302 1.00 1.00 H new ATOM 582 N LEU A 40 27.610 -24.040 -12.459 1.00 1.00 N ATOM 583 CA LEU A 40 27.072 -24.270 -13.795 1.00 1.00 C ATOM 584 C LEU A 40 26.251 -25.553 -13.826 1.00 1.00 C ATOM 585 O LEU A 40 25.722 -25.939 -14.869 1.00 1.00 O ATOM 586 CB LEU A 40 28.211 -24.361 -14.815 1.00 1.00 C ATOM 587 CG LEU A 40 29.166 -25.492 -14.426 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.913 -26.706 -15.322 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.610 -25.020 -14.606 1.00 1.00 C ATOM 0 H LEU A 40 28.628 -24.051 -12.401 1.00 1.00 H new ATOM 0 HA LEU A 40 26.425 -23.432 -14.054 1.00 1.00 H new ATOM 0 HB2 LEU A 40 27.806 -24.541 -15.811 1.00 1.00 H new ATOM 0 HB3 LEU A 40 28.751 -23.415 -14.856 1.00 1.00 H new ATOM 0 HG LEU A 40 28.998 -25.768 -13.385 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.593 -27.511 -15.045 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.884 -27.042 -15.198 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.082 -26.431 -16.363 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.293 -25.824 -14.330 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.776 -24.745 -15.648 1.00 1.00 H new ATOM 0 HD23 LEU A 40 30.792 -24.154 -13.969 1.00 1.00 H new ATOM 601 N LEU A 41 26.148 -26.210 -12.676 1.00 1.00 N ATOM 602 CA LEU A 41 25.386 -27.450 -12.582 1.00 1.00 C ATOM 603 C LEU A 41 23.965 -27.177 -12.099 1.00 1.00 C ATOM 604 O LEU A 41 23.011 -27.242 -12.875 1.00 1.00 O ATOM 605 CB LEU A 41 26.074 -28.414 -11.613 1.00 1.00 C ATOM 606 CG LEU A 41 26.736 -29.548 -12.398 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.649 -30.348 -11.468 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.658 -30.474 -12.970 1.00 1.00 C ATOM 0 H LEU A 41 26.579 -25.908 -11.802 1.00 1.00 H new ATOM 0 HA LEU A 41 25.341 -27.898 -13.575 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.821 -27.882 -11.024 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.346 -28.821 -10.911 1.00 1.00 H new ATOM 0 HG LEU A 41 27.324 -29.127 -13.213 1.00 1.00 H new ATOM 0 HD11 LEU A 41 28.120 -31.156 -12.028 1.00 1.00 H new ATOM 0 HD12 LEU A 41 28.418 -29.692 -11.060 1.00 1.00 H new ATOM 0 HD13 LEU A 41 27.060 -30.767 -10.652 1.00 1.00 H new ATOM 0 HD21 LEU A 41 26.131 -31.281 -13.529 1.00 1.00 H new ATOM 0 HD22 LEU A 41 25.069 -30.894 -12.155 1.00 1.00 H new ATOM 0 HD23 LEU A 41 25.006 -29.907 -13.634 1.00 1.00 H new ATOM 620 N GLY A 42 23.829 -26.880 -10.810 1.00 1.00 N ATOM 621 CA GLY A 42 22.519 -26.607 -10.230 1.00 1.00 C ATOM 622 C GLY A 42 22.175 -25.123 -10.303 1.00 1.00 C ATOM 623 O GLY A 42 21.237 -24.665 -9.651 1.00 1.00 O ATOM 0 H GLY A 42 24.605 -26.823 -10.151 1.00 1.00 H new ATOM 0 HA2 GLY A 42 21.759 -27.184 -10.757 1.00 1.00 H new ATOM 0 HA3 GLY A 42 22.505 -26.934 -9.190 1.00 1.00 H new ATOM 627 N THR A 43 22.936 -24.377 -11.099 1.00 1.00 N ATOM 628 CA THR A 43 22.697 -22.944 -11.247 1.00 1.00 C ATOM 629 C THR A 43 22.702 -22.549 -12.721 1.00 1.00 C ATOM 630 O THR A 43 22.999 -21.405 -13.065 1.00 1.00 O ATOM 631 CB THR A 43 23.770 -22.152 -10.500 1.00 1.00 C ATOM 632 OG1 THR A 43 24.426 -23.006 -9.573 1.00 1.00 O ATOM 633 CG2 THR A 43 23.118 -20.988 -9.751 1.00 1.00 C ATOM 0 H THR A 43 23.717 -24.737 -11.647 1.00 1.00 H new ATOM 0 HA THR A 43 21.719 -22.714 -10.824 1.00 1.00 H new ATOM 0 HB THR A 43 24.497 -21.761 -11.212 1.00 1.00 H new ATOM 0 HG1 THR A 43 24.822 -23.764 -10.051 1.00 1.00 H new ATOM 0 HG21 THR A 43 23.884 -20.424 -9.219 1.00 1.00 H new ATOM 0 HG22 THR A 43 22.614 -20.334 -10.463 1.00 1.00 H new ATOM 0 HG23 THR A 43 22.391 -21.376 -9.037 1.00 1.00 H new ATOM 641 N THR A 44 22.365 -23.503 -13.582 1.00 1.00 N ATOM 642 CA THR A 44 22.323 -23.253 -15.018 1.00 1.00 C ATOM 643 C THR A 44 20.993 -23.725 -15.592 1.00 1.00 C ATOM 644 O THR A 44 20.313 -22.984 -16.303 1.00 1.00 O ATOM 645 CB THR A 44 23.471 -23.990 -15.713 1.00 1.00 C ATOM 646 OG1 THR A 44 24.661 -23.222 -15.598 1.00 1.00 O ATOM 647 CG2 THR A 44 23.133 -24.193 -17.190 1.00 1.00 C ATOM 0 H THR A 44 22.117 -24.455 -13.311 1.00 1.00 H new ATOM 0 HA THR A 44 22.428 -22.182 -15.189 1.00 1.00 H new ATOM 0 HB THR A 44 23.617 -24.962 -15.242 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.424 -23.752 -15.911 1.00 1.00 H new ATOM 0 HG21 THR A 44 23.952 -24.718 -17.682 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.220 -24.782 -17.277 1.00 1.00 H new ATOM 0 HG23 THR A 44 22.985 -23.224 -17.666 1.00 1.00 H new ATOM 655 N GLY A 45 20.626 -24.961 -15.267 1.00 1.00 N ATOM 656 CA GLY A 45 19.371 -25.531 -15.740 1.00 1.00 C ATOM 657 C GLY A 45 18.387 -25.688 -14.587 1.00 1.00 C ATOM 658 O GLY A 45 17.281 -26.199 -14.765 1.00 1.00 O ATOM 0 H GLY A 45 21.179 -25.585 -14.679 1.00 1.00 H new ATOM 0 HA2 GLY A 45 18.940 -24.889 -16.508 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.557 -26.501 -16.202 1.00 1.00 H new ATOM 662 N ASN A 46 18.806 -25.243 -13.404 1.00 1.00 N ATOM 663 CA ASN A 46 17.966 -25.334 -12.214 1.00 1.00 C ATOM 664 C ASN A 46 17.674 -23.944 -11.658 1.00 1.00 C ATOM 665 O ASN A 46 16.531 -23.487 -11.669 1.00 1.00 O ATOM 666 CB ASN A 46 18.669 -26.170 -11.144 1.00 1.00 C ATOM 667 CG ASN A 46 18.730 -27.630 -11.581 1.00 1.00 C ATOM 668 OD1 ASN A 46 17.812 -28.401 -11.303 1.00 1.00 O ATOM 669 ND2 ASN A 46 19.763 -28.058 -12.253 1.00 1.00 N ATOM 0 H ASN A 46 19.719 -24.817 -13.245 1.00 1.00 H new ATOM 0 HA ASN A 46 17.025 -25.810 -12.491 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.677 -25.789 -10.977 1.00 1.00 H new ATOM 0 HB3 ASN A 46 18.136 -26.087 -10.197 1.00 1.00 H new ATOM 0 HD21 ASN A 46 19.811 -29.033 -12.549 1.00 1.00 H new ATOM 0 HD22 ASN A 46 20.523 -27.418 -12.483 1.00 1.00 H new ATOM 676 N GLY A 47 18.716 -23.277 -11.172 1.00 1.00 N ATOM 677 CA GLY A 47 18.562 -21.940 -10.611 1.00 1.00 C ATOM 678 C GLY A 47 18.004 -20.974 -11.650 1.00 1.00 C ATOM 679 O GLY A 47 17.025 -20.274 -11.396 1.00 1.00 O ATOM 0 H GLY A 47 19.670 -23.638 -11.155 1.00 1.00 H new ATOM 0 HA2 GLY A 47 17.896 -21.978 -9.749 1.00 1.00 H new ATOM 0 HA3 GLY A 47 19.526 -21.578 -10.253 1.00 1.00 H new ATOM 683 N LEU A 48 18.633 -20.941 -12.819 1.00 1.00 N ATOM 684 CA LEU A 48 18.189 -20.054 -13.888 1.00 1.00 C ATOM 685 C LEU A 48 16.689 -20.203 -14.120 1.00 1.00 C ATOM 686 O LEU A 48 15.967 -19.211 -14.217 1.00 1.00 O ATOM 687 CB LEU A 48 18.944 -20.368 -15.182 1.00 1.00 C ATOM 688 CG LEU A 48 19.419 -19.063 -15.829 1.00 1.00 C ATOM 689 CD1 LEU A 48 20.510 -18.418 -14.967 1.00 1.00 C ATOM 690 CD2 LEU A 48 19.984 -19.364 -17.219 1.00 1.00 C ATOM 0 H LEU A 48 19.445 -21.513 -13.050 1.00 1.00 H new ATOM 0 HA LEU A 48 18.399 -19.027 -13.590 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.797 -21.012 -14.970 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.297 -20.912 -15.870 1.00 1.00 H new ATOM 0 HG LEU A 48 18.576 -18.377 -15.913 1.00 1.00 H new ATOM 0 HD11 LEU A 48 20.842 -17.491 -15.434 1.00 1.00 H new ATOM 0 HD12 LEU A 48 20.111 -18.202 -13.976 1.00 1.00 H new ATOM 0 HD13 LEU A 48 21.354 -19.102 -14.877 1.00 1.00 H new ATOM 0 HD21 LEU A 48 20.323 -18.437 -17.682 1.00 1.00 H new ATOM 0 HD22 LEU A 48 20.824 -20.053 -17.129 1.00 1.00 H new ATOM 0 HD23 LEU A 48 19.208 -19.816 -17.837 1.00 1.00 H new ATOM 702 N VAL A 49 16.226 -21.445 -14.203 1.00 1.00 N ATOM 703 CA VAL A 49 14.809 -21.705 -14.418 1.00 1.00 C ATOM 704 C VAL A 49 13.990 -21.185 -13.241 1.00 1.00 C ATOM 705 O VAL A 49 13.144 -20.305 -13.402 1.00 1.00 O ATOM 706 CB VAL A 49 14.569 -23.206 -14.586 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.104 -23.526 -14.284 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.894 -23.616 -16.024 1.00 1.00 C ATOM 0 H VAL A 49 16.806 -22.281 -14.125 1.00 1.00 H new ATOM 0 HA VAL A 49 14.496 -21.187 -15.325 1.00 1.00 H new ATOM 0 HB VAL A 49 15.210 -23.756 -13.897 1.00 1.00 H new ATOM 0 HG11 VAL A 49 12.933 -24.596 -14.404 1.00 1.00 H new ATOM 0 HG12 VAL A 49 12.871 -23.234 -13.260 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.462 -22.977 -14.973 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.723 -24.686 -16.145 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.253 -23.066 -16.713 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.938 -23.389 -16.240 1.00 1.00 H new ATOM 718 N LEU A 50 14.252 -21.732 -12.059 1.00 1.00 N ATOM 719 CA LEU A 50 13.536 -21.313 -10.860 1.00 1.00 C ATOM 720 C LEU A 50 13.727 -19.819 -10.620 1.00 1.00 C ATOM 721 O LEU A 50 12.913 -19.178 -9.957 1.00 1.00 O ATOM 722 CB LEU A 50 14.045 -22.095 -9.646 1.00 1.00 C ATOM 723 CG LEU A 50 13.862 -23.598 -9.884 1.00 1.00 C ATOM 724 CD1 LEU A 50 14.444 -24.375 -8.702 1.00 1.00 C ATOM 725 CD2 LEU A 50 12.372 -23.927 -10.021 1.00 1.00 C ATOM 0 H LEU A 50 14.949 -22.461 -11.906 1.00 1.00 H new ATOM 0 HA LEU A 50 12.475 -21.516 -11.003 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.097 -21.870 -9.472 1.00 1.00 H new ATOM 0 HB3 LEU A 50 13.502 -21.790 -8.751 1.00 1.00 H new ATOM 0 HG LEU A 50 14.379 -23.880 -10.801 1.00 1.00 H new ATOM 0 HD11 LEU A 50 14.314 -25.444 -8.870 1.00 1.00 H new ATOM 0 HD12 LEU A 50 15.506 -24.149 -8.605 1.00 1.00 H new ATOM 0 HD13 LEU A 50 13.927 -24.086 -7.787 1.00 1.00 H new ATOM 0 HD21 LEU A 50 12.250 -24.997 -10.190 1.00 1.00 H new ATOM 0 HD22 LEU A 50 11.851 -23.642 -9.107 1.00 1.00 H new ATOM 0 HD23 LEU A 50 11.954 -23.376 -10.864 1.00 1.00 H new ATOM 737 N TRP A 51 14.809 -19.272 -11.165 1.00 1.00 N ATOM 738 CA TRP A 51 15.097 -17.851 -11.006 1.00 1.00 C ATOM 739 C TRP A 51 14.342 -17.032 -12.048 1.00 1.00 C ATOM 740 O TRP A 51 13.824 -15.956 -11.751 1.00 1.00 O ATOM 741 CB TRP A 51 16.598 -17.603 -11.153 1.00 1.00 C ATOM 742 CG TRP A 51 16.862 -16.132 -11.144 1.00 1.00 C ATOM 743 CD1 TRP A 51 17.109 -15.394 -10.037 1.00 1.00 C ATOM 744 CD2 TRP A 51 16.908 -15.209 -12.269 1.00 1.00 C ATOM 745 NE1 TRP A 51 17.305 -14.077 -10.412 1.00 1.00 N ATOM 746 CE2 TRP A 51 17.190 -13.912 -11.778 1.00 1.00 C ATOM 747 CE3 TRP A 51 16.734 -15.368 -13.657 1.00 1.00 C ATOM 748 CZ2 TRP A 51 17.297 -12.814 -12.632 1.00 1.00 C ATOM 749 CZ3 TRP A 51 16.840 -14.265 -14.519 1.00 1.00 C ATOM 750 CH2 TRP A 51 17.121 -12.990 -14.007 1.00 1.00 C ATOM 0 H TRP A 51 15.496 -19.786 -11.716 1.00 1.00 H new ATOM 0 HA TRP A 51 14.773 -17.543 -10.012 1.00 1.00 H new ATOM 0 HB2 TRP A 51 17.139 -18.086 -10.339 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.961 -18.043 -12.082 1.00 1.00 H new ATOM 0 HD1 TRP A 51 17.147 -15.772 -9.026 1.00 1.00 H new ATOM 0 HE1 TRP A 51 17.509 -13.320 -9.759 1.00 1.00 H new ATOM 0 HE3 TRP A 51 16.517 -16.346 -14.062 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 17.514 -11.834 -12.233 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 16.704 -14.399 -15.582 1.00 1.00 H new ATOM 0 HH2 TRP A 51 17.201 -12.145 -14.675 1.00 1.00 H new ATOM 761 N THR A 52 14.284 -17.552 -13.270 1.00 1.00 N ATOM 762 CA THR A 52 13.589 -16.863 -14.350 1.00 1.00 C ATOM 763 C THR A 52 12.080 -16.981 -14.172 1.00 1.00 C ATOM 764 O THR A 52 11.356 -15.988 -14.247 1.00 1.00 O ATOM 765 CB THR A 52 13.994 -17.463 -15.699 1.00 1.00 C ATOM 766 OG1 THR A 52 15.376 -17.225 -15.925 1.00 1.00 O ATOM 767 CG2 THR A 52 13.173 -16.815 -16.815 1.00 1.00 C ATOM 0 H THR A 52 14.707 -18.442 -13.535 1.00 1.00 H new ATOM 0 HA THR A 52 13.867 -15.809 -14.324 1.00 1.00 H new ATOM 0 HB THR A 52 13.807 -18.537 -15.691 1.00 1.00 H new ATOM 0 HG1 THR A 52 15.908 -17.840 -15.378 1.00 1.00 H new ATOM 0 HG21 THR A 52 13.462 -17.243 -17.775 1.00 1.00 H new ATOM 0 HG22 THR A 52 12.113 -16.999 -16.640 1.00 1.00 H new ATOM 0 HG23 THR A 52 13.358 -15.741 -16.826 1.00 1.00 H new ATOM 775 N VAL A 53 11.612 -18.202 -13.936 1.00 1.00 N ATOM 776 CA VAL A 53 10.187 -18.439 -13.748 1.00 1.00 C ATOM 777 C VAL A 53 9.646 -17.572 -12.618 1.00 1.00 C ATOM 778 O VAL A 53 8.509 -17.104 -12.670 1.00 1.00 O ATOM 779 CB VAL A 53 9.940 -19.914 -13.426 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.527 -20.085 -12.865 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.084 -20.745 -14.702 1.00 1.00 C ATOM 0 H VAL A 53 12.194 -19.037 -13.871 1.00 1.00 H new ATOM 0 HA VAL A 53 9.669 -18.178 -14.671 1.00 1.00 H new ATOM 0 HB VAL A 53 10.668 -20.251 -12.687 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.351 -21.136 -12.636 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.422 -19.493 -11.956 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.799 -19.748 -13.603 1.00 1.00 H new ATOM 0 HG21 VAL A 53 9.908 -21.796 -14.473 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.356 -20.407 -15.440 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.090 -20.624 -15.103 1.00 1.00 H new ATOM 791 N PHE A 54 10.470 -17.362 -11.598 1.00 1.00 N ATOM 792 CA PHE A 54 10.068 -16.547 -10.459 1.00 1.00 C ATOM 793 C PHE A 54 10.031 -15.072 -10.843 1.00 1.00 C ATOM 794 O PHE A 54 9.463 -14.248 -10.126 1.00 1.00 O ATOM 795 CB PHE A 54 11.050 -16.748 -9.304 1.00 1.00 C ATOM 796 CG PHE A 54 10.554 -17.860 -8.408 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.152 -19.079 -8.965 1.00 1.00 C ATOM 798 CD2 PHE A 54 10.496 -17.671 -7.021 1.00 1.00 C ATOM 799 CE1 PHE A 54 9.692 -20.110 -8.137 1.00 1.00 C ATOM 800 CE2 PHE A 54 10.037 -18.701 -6.193 1.00 1.00 C ATOM 801 CZ PHE A 54 9.635 -19.921 -6.751 1.00 1.00 C ATOM 0 H PHE A 54 11.414 -17.742 -11.536 1.00 1.00 H new ATOM 0 HA PHE A 54 9.070 -16.856 -10.148 1.00 1.00 H new ATOM 0 HB2 PHE A 54 12.039 -16.993 -9.692 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.151 -15.825 -8.734 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.197 -19.225 -10.034 1.00 1.00 H new ATOM 0 HD2 PHE A 54 10.806 -16.730 -6.591 1.00 1.00 H new ATOM 0 HE1 PHE A 54 9.381 -21.051 -8.567 1.00 1.00 H new ATOM 0 HE2 PHE A 54 9.993 -18.555 -5.124 1.00 1.00 H new ATOM 0 HZ PHE A 54 9.281 -20.716 -6.112 1.00 1.00 H new ATOM 811 N ARG A 55 10.644 -14.748 -11.979 1.00 1.00 N ATOM 812 CA ARG A 55 10.680 -13.368 -12.452 1.00 1.00 C ATOM 813 C ARG A 55 9.735 -13.178 -13.635 1.00 1.00 C ATOM 814 O ARG A 55 9.705 -12.110 -14.246 1.00 1.00 O ATOM 815 CB ARG A 55 12.104 -12.998 -12.870 1.00 1.00 C ATOM 816 CG ARG A 55 12.760 -12.171 -11.764 1.00 1.00 C ATOM 817 CD ARG A 55 14.271 -12.118 -11.993 1.00 1.00 C ATOM 818 NE ARG A 55 14.581 -12.415 -13.387 1.00 1.00 N ATOM 819 CZ ARG A 55 14.536 -11.467 -14.317 1.00 1.00 C ATOM 820 NH1 ARG A 55 14.207 -10.246 -13.990 1.00 1.00 N ATOM 821 NH2 ARG A 55 14.822 -11.755 -15.557 1.00 1.00 N ATOM 0 H ARG A 55 11.119 -15.417 -12.585 1.00 1.00 H new ATOM 0 HA ARG A 55 10.358 -12.718 -11.639 1.00 1.00 H new ATOM 0 HB2 ARG A 55 12.686 -13.901 -13.058 1.00 1.00 H new ATOM 0 HB3 ARG A 55 12.086 -12.431 -13.801 1.00 1.00 H new ATOM 0 HG2 ARG A 55 12.347 -11.162 -11.757 1.00 1.00 H new ATOM 0 HG3 ARG A 55 12.544 -12.611 -10.790 1.00 1.00 H new ATOM 0 HD2 ARG A 55 14.651 -11.131 -11.731 1.00 1.00 H new ATOM 0 HD3 ARG A 55 14.770 -12.835 -11.341 1.00 1.00 H new ATOM 0 HE ARG A 55 14.837 -13.366 -13.652 1.00 1.00 H new ATOM 0 HH11 ARG A 55 13.985 -10.020 -13.021 1.00 1.00 H new ATOM 0 HH12 ARG A 55 14.173 -9.518 -14.704 1.00 1.00 H new ATOM 0 HH21 ARG A 55 15.080 -12.708 -15.813 1.00 1.00 H new ATOM 0 HH22 ARG A 55 14.787 -11.027 -16.271 1.00 1.00 H new ATOM 835 N LYS A 56 8.967 -14.220 -13.949 1.00 1.00 N ATOM 836 CA LYS A 56 8.021 -14.157 -15.059 1.00 1.00 C ATOM 837 C LYS A 56 6.590 -14.277 -14.543 1.00 1.00 C ATOM 838 O LYS A 56 5.647 -13.814 -15.183 1.00 1.00 O ATOM 839 CB LYS A 56 8.335 -15.275 -16.070 1.00 1.00 C ATOM 840 CG LYS A 56 7.327 -16.430 -15.950 1.00 1.00 C ATOM 841 CD LYS A 56 7.796 -17.617 -16.799 1.00 1.00 C ATOM 842 CE LYS A 56 6.752 -17.913 -17.878 1.00 1.00 C ATOM 843 NZ LYS A 56 5.425 -18.138 -17.236 1.00 1.00 N ATOM 0 H LYS A 56 8.981 -15.112 -13.454 1.00 1.00 H new ATOM 0 HA LYS A 56 8.118 -13.194 -15.561 1.00 1.00 H new ATOM 0 HB2 LYS A 56 8.311 -14.871 -17.082 1.00 1.00 H new ATOM 0 HB3 LYS A 56 9.344 -15.650 -15.900 1.00 1.00 H new ATOM 0 HG2 LYS A 56 7.229 -16.733 -14.907 1.00 1.00 H new ATOM 0 HG3 LYS A 56 6.342 -16.101 -16.281 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.758 -17.391 -17.260 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.943 -18.494 -16.169 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.692 -17.081 -18.580 1.00 1.00 H new ATOM 0 HE3 LYS A 56 7.045 -18.793 -18.451 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.203 -19.154 -17.245 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.453 -17.799 -16.253 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 4.693 -17.619 -17.761 1.00 1.00 H new ATOM 857 N LYS A 57 6.439 -14.903 -13.379 1.00 1.00 N ATOM 858 CA LYS A 57 5.120 -15.080 -12.784 1.00 1.00 C ATOM 859 C LYS A 57 4.885 -14.045 -11.688 1.00 1.00 C ATOM 860 O LYS A 57 3.753 -13.629 -11.447 1.00 1.00 O ATOM 861 CB LYS A 57 4.996 -16.485 -12.196 1.00 1.00 C ATOM 862 CG LYS A 57 4.431 -17.434 -13.254 1.00 1.00 C ATOM 863 CD LYS A 57 4.553 -18.878 -12.763 1.00 1.00 C ATOM 864 CE LYS A 57 3.762 -19.803 -13.690 1.00 1.00 C ATOM 865 NZ LYS A 57 4.024 -19.426 -15.107 1.00 1.00 N ATOM 0 H LYS A 57 7.208 -15.293 -12.834 1.00 1.00 H new ATOM 0 HA LYS A 57 4.369 -14.946 -13.563 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.971 -16.837 -11.860 1.00 1.00 H new ATOM 0 HB3 LYS A 57 4.345 -16.469 -11.322 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.387 -17.193 -13.453 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.971 -17.311 -14.193 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.601 -19.178 -12.741 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.176 -18.959 -11.743 1.00 1.00 H new ATOM 0 HE2 LYS A 57 4.050 -20.840 -13.519 1.00 1.00 H new ATOM 0 HE3 LYS A 57 2.696 -19.728 -13.473 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 3.527 -20.086 -15.739 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 3.682 -18.459 -15.278 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 5.046 -19.470 -15.295 1.00 1.00 H new ATOM 879 N GLY A 58 5.964 -13.635 -11.027 1.00 1.00 N ATOM 880 CA GLY A 58 5.862 -12.649 -9.958 1.00 1.00 C ATOM 881 C GLY A 58 5.969 -11.232 -10.508 1.00 1.00 C ATOM 882 O GLY A 58 5.302 -10.316 -10.024 1.00 1.00 O ATOM 0 H GLY A 58 6.911 -13.967 -11.211 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.912 -12.770 -9.437 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.651 -12.819 -9.226 1.00 1.00 H new ATOM 886 N HIS A 59 6.812 -11.055 -11.520 1.00 1.00 N ATOM 887 CA HIS A 59 6.997 -9.742 -12.126 1.00 1.00 C ATOM 888 C HIS A 59 5.701 -9.264 -12.774 1.00 1.00 C ATOM 889 O HIS A 59 5.426 -8.065 -12.820 1.00 1.00 O ATOM 890 CB HIS A 59 8.105 -9.804 -13.178 1.00 1.00 C ATOM 891 CG HIS A 59 8.621 -8.418 -13.446 1.00 1.00 C ATOM 892 ND1 HIS A 59 8.695 -7.891 -14.727 1.00 1.00 N ATOM 893 CD2 HIS A 59 9.098 -7.438 -12.611 1.00 1.00 C ATOM 894 CE1 HIS A 59 9.197 -6.648 -14.626 1.00 1.00 C ATOM 895 NE2 HIS A 59 9.461 -6.321 -13.358 1.00 1.00 N ATOM 0 H HIS A 59 7.374 -11.798 -11.935 1.00 1.00 H new ATOM 0 HA HIS A 59 7.279 -9.037 -11.344 1.00 1.00 H new ATOM 0 HB2 HIS A 59 8.916 -10.444 -12.830 1.00 1.00 H new ATOM 0 HB3 HIS A 59 7.723 -10.245 -14.098 1.00 1.00 H new ATOM 0 HD2 HIS A 59 9.179 -7.521 -11.537 1.00 1.00 H new ATOM 0 HE1 HIS A 59 9.366 -5.993 -15.468 1.00 1.00 H new ATOM 0 HE2 HIS A 59 9.846 -5.442 -13.012 1.00 1.00 H new