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 Single : A 15 ASN : amide:sc= -0.0117 X(o=-0.012,f=0) USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.74,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 14:sc= 0.067 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0468 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -160:sc= -0.472 USER MOD Single : A 44 THR OG1 : rot -170:sc= -0.42 USER MOD Single : A 46 ASN : amide:sc= -0.422 X(o=-0.42,f=-0.015) USER MOD Single : A 52 THR OG1 : rot -22:sc= 0.312 USER MOD Single : A 56 LYS NZ :NH3+ -165:sc=-0.00838 (180deg=-0.204) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HE2:sc= -0.21 X(o=-0.21,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 28.110 -5.872 -3.332 1.00 1.00 N ATOM 165 CA GLY A 12 27.335 -7.099 -3.470 1.00 1.00 C ATOM 166 C GLY A 12 28.180 -8.211 -4.074 1.00 1.00 C ATOM 167 O GLY A 12 27.677 -9.294 -4.378 1.00 1.00 O ATOM 0 HA2 GLY A 12 26.962 -7.410 -2.494 1.00 1.00 H new ATOM 0 HA3 GLY A 12 26.465 -6.915 -4.100 1.00 1.00 H new ATOM 171 N ALA A 13 29.464 -7.931 -4.242 1.00 1.00 N ATOM 172 CA ALA A 13 30.392 -8.906 -4.808 1.00 1.00 C ATOM 173 C ALA A 13 31.558 -9.146 -3.856 1.00 1.00 C ATOM 174 O ALA A 13 32.213 -10.188 -3.912 1.00 1.00 O ATOM 175 CB ALA A 13 30.924 -8.404 -6.152 1.00 1.00 C ATOM 0 H ALA A 13 29.890 -7.037 -3.995 1.00 1.00 H new ATOM 0 HA ALA A 13 29.858 -9.844 -4.958 1.00 1.00 H new ATOM 0 HB1 ALA A 13 31.615 -9.138 -6.567 1.00 1.00 H new ATOM 0 HB2 ALA A 13 30.092 -8.259 -6.841 1.00 1.00 H new ATOM 0 HB3 ALA A 13 31.444 -7.457 -6.007 1.00 1.00 H new ATOM 181 N ASP A 14 31.808 -8.179 -2.981 1.00 1.00 N ATOM 182 CA ASP A 14 32.897 -8.297 -2.018 1.00 1.00 C ATOM 183 C ASP A 14 32.353 -8.673 -0.644 1.00 1.00 C ATOM 184 O ASP A 14 33.099 -9.106 0.234 1.00 1.00 O ATOM 185 CB ASP A 14 33.659 -6.974 -1.924 1.00 1.00 C ATOM 186 CG ASP A 14 32.721 -5.860 -1.469 1.00 1.00 C ATOM 187 OD1 ASP A 14 32.286 -5.908 -0.331 1.00 1.00 O ATOM 188 OD2 ASP A 14 32.458 -4.974 -2.265 1.00 1.00 O ATOM 0 H ASP A 14 31.276 -7.311 -2.918 1.00 1.00 H new ATOM 0 HA ASP A 14 33.575 -9.080 -2.357 1.00 1.00 H new ATOM 0 HB2 ASP A 14 34.488 -7.072 -1.222 1.00 1.00 H new ATOM 0 HB3 ASP A 14 34.090 -6.724 -2.893 1.00 1.00 H new ATOM 193 N ASN A 15 31.047 -8.504 -0.467 1.00 1.00 N ATOM 194 CA ASN A 15 30.408 -8.828 0.802 1.00 1.00 C ATOM 195 C ASN A 15 30.422 -10.334 1.044 1.00 1.00 C ATOM 196 O ASN A 15 30.419 -10.787 2.189 1.00 1.00 O ATOM 197 CB ASN A 15 28.964 -8.324 0.799 1.00 1.00 C ATOM 198 CG ASN A 15 28.334 -8.539 2.171 1.00 1.00 C ATOM 199 OD1 ASN A 15 27.334 -9.246 2.291 1.00 1.00 O ATOM 200 ND2 ASN A 15 28.864 -7.969 3.218 1.00 1.00 N ATOM 0 H ASN A 15 30.414 -8.147 -1.182 1.00 1.00 H new ATOM 0 HA ASN A 15 30.964 -8.340 1.602 1.00 1.00 H new ATOM 0 HB2 ASN A 15 28.940 -7.265 0.541 1.00 1.00 H new ATOM 0 HB3 ASN A 15 28.388 -8.851 0.038 1.00 1.00 H new ATOM 0 HD21 ASN A 15 28.449 -8.109 4.139 1.00 1.00 H new ATOM 0 HD22 ASN A 15 29.693 -7.384 3.115 1.00 1.00 H new ATOM 207 N GLN A 16 30.435 -11.103 -0.039 1.00 1.00 N ATOM 208 CA GLN A 16 30.446 -12.558 0.068 1.00 1.00 C ATOM 209 C GLN A 16 31.875 -13.089 0.066 1.00 1.00 C ATOM 210 O GLN A 16 32.170 -14.105 0.694 1.00 1.00 O ATOM 211 CB GLN A 16 29.667 -13.175 -1.095 1.00 1.00 C ATOM 212 CG GLN A 16 30.201 -12.624 -2.420 1.00 1.00 C ATOM 213 CD GLN A 16 29.496 -13.301 -3.590 1.00 1.00 C ATOM 214 OE1 GLN A 16 28.281 -13.750 -3.438 1.00 1.00 O flip ATOM 215 NE2 GLN A 16 30.068 -13.422 -4.673 1.00 1.00 N flip ATOM 0 H GLN A 16 30.438 -10.747 -0.995 1.00 1.00 H new ATOM 0 HA GLN A 16 29.972 -12.835 1.010 1.00 1.00 H new ATOM 0 HB2 GLN A 16 29.764 -14.261 -1.076 1.00 1.00 H new ATOM 0 HB3 GLN A 16 28.606 -12.948 -0.996 1.00 1.00 H new ATOM 0 HG2 GLN A 16 30.044 -11.546 -2.465 1.00 1.00 H new ATOM 0 HG3 GLN A 16 31.276 -12.792 -2.486 1.00 1.00 H new ATOM 0 HE21 GLN A 16 31.018 -13.070 -4.790 1.00 1.00 H new ATOM 0 HE22 GLN A 16 29.592 -13.874 -5.454 1.00 1.00 H new ATOM 224 N SER A 17 32.759 -12.397 -0.644 1.00 1.00 N ATOM 225 CA SER A 17 34.155 -12.814 -0.719 1.00 1.00 C ATOM 226 C SER A 17 34.912 -12.373 0.530 1.00 1.00 C ATOM 227 O SER A 17 35.790 -13.085 1.019 1.00 1.00 O ATOM 228 CB SER A 17 34.816 -12.210 -1.958 1.00 1.00 C ATOM 229 OG SER A 17 34.324 -12.867 -3.118 1.00 1.00 O ATOM 0 H SER A 17 32.537 -11.553 -1.171 1.00 1.00 H new ATOM 0 HA SER A 17 34.187 -13.901 -0.786 1.00 1.00 H new ATOM 0 HB2 SER A 17 34.605 -11.142 -2.013 1.00 1.00 H new ATOM 0 HB3 SER A 17 35.899 -12.318 -1.896 1.00 1.00 H new ATOM 0 HG SER A 17 34.744 -12.482 -3.915 1.00 1.00 H new ATOM 235 N GLU A 18 34.566 -11.196 1.041 1.00 1.00 N ATOM 236 CA GLU A 18 35.219 -10.671 2.235 1.00 1.00 C ATOM 237 C GLU A 18 35.421 -11.779 3.262 1.00 1.00 C ATOM 238 O GLU A 18 36.543 -12.227 3.499 1.00 1.00 O ATOM 239 CB GLU A 18 34.368 -9.559 2.849 1.00 1.00 C ATOM 240 CG GLU A 18 34.919 -8.200 2.416 1.00 1.00 C ATOM 241 CD GLU A 18 33.939 -7.094 2.792 1.00 1.00 C ATOM 242 OE1 GLU A 18 33.886 -6.749 3.960 1.00 1.00 O ATOM 243 OE2 GLU A 18 33.257 -6.606 1.905 1.00 1.00 O ATOM 0 H GLU A 18 33.843 -10.592 0.651 1.00 1.00 H new ATOM 0 HA GLU A 18 36.191 -10.270 1.949 1.00 1.00 H new ATOM 0 HB2 GLU A 18 33.331 -9.662 2.530 1.00 1.00 H new ATOM 0 HB3 GLU A 18 34.376 -9.638 3.936 1.00 1.00 H new ATOM 0 HG2 GLU A 18 35.882 -8.021 2.893 1.00 1.00 H new ATOM 0 HG3 GLU A 18 35.090 -8.194 1.340 1.00 1.00 H new ATOM 250 N CYS A 19 34.324 -12.214 3.868 1.00 1.00 N ATOM 251 CA CYS A 19 34.381 -13.271 4.871 1.00 1.00 C ATOM 252 C CYS A 19 35.316 -14.391 4.423 1.00 1.00 C ATOM 253 O CYS A 19 36.018 -14.987 5.239 1.00 1.00 O ATOM 254 CB CYS A 19 32.981 -13.837 5.109 1.00 1.00 C ATOM 255 SG CYS A 19 33.113 -15.526 5.746 1.00 1.00 S ATOM 0 H CYS A 19 33.388 -11.854 3.684 1.00 1.00 H new ATOM 0 HA CYS A 19 34.765 -12.845 5.798 1.00 1.00 H new ATOM 0 HB2 CYS A 19 32.440 -13.211 5.818 1.00 1.00 H new ATOM 0 HB3 CYS A 19 32.412 -13.831 4.179 1.00 1.00 H new ATOM 0 HG CYS A 19 34.334 -15.749 6.134 1.00 1.00 H new ATOM 261 N GLU A 20 35.316 -14.671 3.122 1.00 1.00 N ATOM 262 CA GLU A 20 36.166 -15.724 2.574 1.00 1.00 C ATOM 263 C GLU A 20 37.314 -15.127 1.766 1.00 1.00 C ATOM 264 O GLU A 20 37.742 -15.698 0.764 1.00 1.00 O ATOM 265 CB GLU A 20 35.340 -16.648 1.677 1.00 1.00 C ATOM 266 CG GLU A 20 33.890 -16.673 2.164 1.00 1.00 C ATOM 267 CD GLU A 20 33.188 -17.923 1.647 1.00 1.00 C ATOM 268 OE1 GLU A 20 33.337 -18.962 2.268 1.00 1.00 O ATOM 269 OE2 GLU A 20 32.515 -17.824 0.635 1.00 1.00 O ATOM 0 H GLU A 20 34.741 -14.187 2.432 1.00 1.00 H new ATOM 0 HA GLU A 20 36.581 -16.295 3.405 1.00 1.00 H new ATOM 0 HB2 GLU A 20 35.382 -16.302 0.644 1.00 1.00 H new ATOM 0 HB3 GLU A 20 35.757 -17.655 1.693 1.00 1.00 H new ATOM 0 HG2 GLU A 20 33.863 -16.655 3.254 1.00 1.00 H new ATOM 0 HG3 GLU A 20 33.366 -15.782 1.818 1.00 1.00 H new ATOM 276 N TYR A 21 37.810 -13.978 2.210 1.00 1.00 N ATOM 277 CA TYR A 21 38.911 -13.316 1.520 1.00 1.00 C ATOM 278 C TYR A 21 40.233 -13.629 2.211 1.00 1.00 C ATOM 279 O TYR A 21 41.231 -13.934 1.556 1.00 1.00 O ATOM 280 CB TYR A 21 38.687 -11.802 1.503 1.00 1.00 C ATOM 281 CG TYR A 21 39.895 -11.119 0.908 1.00 1.00 C ATOM 282 CD1 TYR A 21 41.030 -10.890 1.695 1.00 1.00 C ATOM 283 CD2 TYR A 21 39.880 -10.714 -0.432 1.00 1.00 C ATOM 284 CE1 TYR A 21 42.149 -10.257 1.143 1.00 1.00 C ATOM 285 CE2 TYR A 21 41.000 -10.080 -0.985 1.00 1.00 C ATOM 286 CZ TYR A 21 42.134 -9.852 -0.197 1.00 1.00 C ATOM 287 OH TYR A 21 43.238 -9.227 -0.741 1.00 1.00 O ATOM 0 H TYR A 21 37.471 -13.488 3.038 1.00 1.00 H new ATOM 0 HA TYR A 21 38.949 -13.685 0.495 1.00 1.00 H new ATOM 0 HB2 TYR A 21 37.797 -11.562 0.921 1.00 1.00 H new ATOM 0 HB3 TYR A 21 38.513 -11.438 2.516 1.00 1.00 H new ATOM 0 HD1 TYR A 21 41.042 -11.202 2.729 1.00 1.00 H new ATOM 0 HD2 TYR A 21 39.005 -10.890 -1.040 1.00 1.00 H new ATOM 0 HE1 TYR A 21 43.024 -10.081 1.751 1.00 1.00 H new ATOM 0 HE2 TYR A 21 40.988 -9.767 -2.019 1.00 1.00 H new ATOM 0 HH TYR A 21 43.062 -9.013 -1.681 1.00 1.00 H new ATOM 297 N THR A 22 40.232 -13.557 3.538 1.00 1.00 N ATOM 298 CA THR A 22 41.437 -13.841 4.308 1.00 1.00 C ATOM 299 C THR A 22 41.818 -15.311 4.171 1.00 1.00 C ATOM 300 O THR A 22 42.910 -15.719 4.566 1.00 1.00 O ATOM 301 CB THR A 22 41.207 -13.505 5.783 1.00 1.00 C ATOM 302 OG1 THR A 22 39.887 -13.882 6.151 1.00 1.00 O ATOM 303 CG2 THR A 22 41.391 -12.002 6.001 1.00 1.00 C ATOM 0 H THR A 22 39.417 -13.307 4.099 1.00 1.00 H new ATOM 0 HA THR A 22 42.250 -13.226 3.921 1.00 1.00 H new ATOM 0 HB THR A 22 41.925 -14.048 6.397 1.00 1.00 H new ATOM 0 HG1 THR A 22 39.738 -13.669 7.096 1.00 1.00 H new ATOM 0 HG21 THR A 22 41.227 -11.764 7.052 1.00 1.00 H new ATOM 0 HG22 THR A 22 42.404 -11.715 5.718 1.00 1.00 H new ATOM 0 HG23 THR A 22 40.674 -11.455 5.389 1.00 1.00 H new ATOM 311 N ASP A 23 40.908 -16.098 3.608 1.00 1.00 N ATOM 312 CA ASP A 23 41.151 -17.524 3.419 1.00 1.00 C ATOM 313 C ASP A 23 41.453 -17.827 1.956 1.00 1.00 C ATOM 314 O ASP A 23 42.459 -18.460 1.642 1.00 1.00 O ATOM 315 CB ASP A 23 39.926 -18.325 3.866 1.00 1.00 C ATOM 316 CG ASP A 23 40.170 -18.921 5.248 1.00 1.00 C ATOM 317 OD1 ASP A 23 41.171 -19.599 5.411 1.00 1.00 O ATOM 318 OD2 ASP A 23 39.354 -18.689 6.125 1.00 1.00 O ATOM 0 H ASP A 23 39.999 -15.775 3.276 1.00 1.00 H new ATOM 0 HA ASP A 23 42.013 -17.810 4.022 1.00 1.00 H new ATOM 0 HB2 ASP A 23 39.048 -17.680 3.889 1.00 1.00 H new ATOM 0 HB3 ASP A 23 39.719 -19.120 3.149 1.00 1.00 H new ATOM 323 N TRP A 24 40.574 -17.372 1.068 1.00 1.00 N ATOM 324 CA TRP A 24 40.756 -17.602 -0.362 1.00 1.00 C ATOM 325 C TRP A 24 42.219 -17.429 -0.756 1.00 1.00 C ATOM 326 O TRP A 24 42.760 -18.217 -1.534 1.00 1.00 O ATOM 327 CB TRP A 24 39.897 -16.621 -1.162 1.00 1.00 C ATOM 328 CG TRP A 24 40.636 -16.203 -2.391 1.00 1.00 C ATOM 329 CD1 TRP A 24 40.719 -16.926 -3.532 1.00 1.00 C ATOM 330 CD2 TRP A 24 41.397 -14.982 -2.625 1.00 1.00 C ATOM 331 NE1 TRP A 24 41.482 -16.228 -4.450 1.00 1.00 N ATOM 332 CE2 TRP A 24 41.924 -15.023 -3.937 1.00 1.00 C ATOM 333 CE3 TRP A 24 41.680 -13.855 -1.833 1.00 1.00 C ATOM 334 CZ2 TRP A 24 42.702 -13.983 -4.447 1.00 1.00 C ATOM 335 CZ3 TRP A 24 42.463 -12.806 -2.342 1.00 1.00 C ATOM 336 CH2 TRP A 24 42.973 -12.870 -3.646 1.00 1.00 C ATOM 0 H TRP A 24 39.735 -16.846 1.310 1.00 1.00 H new ATOM 0 HA TRP A 24 40.450 -18.624 -0.584 1.00 1.00 H new ATOM 0 HB2 TRP A 24 38.950 -17.088 -1.435 1.00 1.00 H new ATOM 0 HB3 TRP A 24 39.659 -15.749 -0.553 1.00 1.00 H new ATOM 0 HD1 TRP A 24 40.263 -17.891 -3.698 1.00 1.00 H new ATOM 0 HE1 TRP A 24 41.693 -16.562 -5.391 1.00 1.00 H new ATOM 0 HE3 TRP A 24 41.293 -13.796 -0.827 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 43.092 -14.038 -5.453 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 42.673 -11.945 -1.725 1.00 1.00 H new ATOM 0 HH2 TRP A 24 43.575 -12.060 -4.031 1.00 1.00 H new ATOM 347 N LYS A 25 42.853 -16.393 -0.219 1.00 1.00 N ATOM 348 CA LYS A 25 44.254 -16.126 -0.525 1.00 1.00 C ATOM 349 C LYS A 25 45.081 -17.402 -0.418 1.00 1.00 C ATOM 350 O LYS A 25 46.001 -17.623 -1.206 1.00 1.00 O ATOM 351 CB LYS A 25 44.808 -15.075 0.438 1.00 1.00 C ATOM 352 CG LYS A 25 46.066 -14.445 -0.163 1.00 1.00 C ATOM 353 CD LYS A 25 46.645 -13.422 0.817 1.00 1.00 C ATOM 354 CE LYS A 25 46.995 -12.137 0.066 1.00 1.00 C ATOM 355 NZ LYS A 25 47.588 -11.153 1.016 1.00 1.00 N ATOM 0 H LYS A 25 42.424 -15.729 0.425 1.00 1.00 H new ATOM 0 HA LYS A 25 44.317 -15.752 -1.547 1.00 1.00 H new ATOM 0 HB2 LYS A 25 44.058 -14.307 0.626 1.00 1.00 H new ATOM 0 HB3 LYS A 25 45.042 -15.534 1.399 1.00 1.00 H new ATOM 0 HG2 LYS A 25 46.805 -15.217 -0.377 1.00 1.00 H new ATOM 0 HG3 LYS A 25 45.826 -13.961 -1.110 1.00 1.00 H new ATOM 0 HD2 LYS A 25 45.923 -13.210 1.606 1.00 1.00 H new ATOM 0 HD3 LYS A 25 47.534 -13.828 1.299 1.00 1.00 H new ATOM 0 HE2 LYS A 25 47.699 -12.353 -0.738 1.00 1.00 H new ATOM 0 HE3 LYS A 25 46.101 -11.719 -0.397 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 47.826 -10.278 0.506 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 46.902 -10.939 1.768 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 48.450 -11.554 1.438 1.00 1.00 H new ATOM 369 N SER A 26 44.744 -18.235 0.561 1.00 1.00 N ATOM 370 CA SER A 26 45.459 -19.492 0.770 1.00 1.00 C ATOM 371 C SER A 26 44.558 -20.684 0.459 1.00 1.00 C ATOM 372 O SER A 26 45.032 -21.811 0.323 1.00 1.00 O ATOM 373 CB SER A 26 45.939 -19.581 2.219 1.00 1.00 C ATOM 374 OG SER A 26 47.269 -20.084 2.242 1.00 1.00 O ATOM 0 H SER A 26 43.984 -18.065 1.220 1.00 1.00 H new ATOM 0 HA SER A 26 46.316 -19.516 0.097 1.00 1.00 H new ATOM 0 HB2 SER A 26 45.901 -18.598 2.688 1.00 1.00 H new ATOM 0 HB3 SER A 26 45.281 -20.233 2.793 1.00 1.00 H new ATOM 0 HG SER A 26 47.581 -20.141 3.169 1.00 1.00 H new ATOM 380 N SER A 27 43.258 -20.422 0.347 1.00 1.00 N ATOM 381 CA SER A 27 42.293 -21.476 0.052 1.00 1.00 C ATOM 382 C SER A 27 41.712 -21.296 -1.347 1.00 1.00 C ATOM 383 O SER A 27 40.644 -21.824 -1.658 1.00 1.00 O ATOM 384 CB SER A 27 41.164 -21.451 1.082 1.00 1.00 C ATOM 385 OG SER A 27 41.718 -21.522 2.389 1.00 1.00 O ATOM 0 H SER A 27 42.851 -19.493 0.456 1.00 1.00 H new ATOM 0 HA SER A 27 42.807 -22.436 0.098 1.00 1.00 H new ATOM 0 HB2 SER A 27 40.577 -20.539 0.973 1.00 1.00 H new ATOM 0 HB3 SER A 27 40.486 -22.288 0.916 1.00 1.00 H new ATOM 0 HG SER A 27 40.996 -21.504 3.052 1.00 1.00 H new ATOM 391 N GLY A 28 42.420 -20.547 -2.185 1.00 1.00 N ATOM 392 CA GLY A 28 41.962 -20.304 -3.548 1.00 1.00 C ATOM 393 C GLY A 28 42.409 -21.426 -4.479 1.00 1.00 C ATOM 394 O GLY A 28 41.967 -21.509 -5.625 1.00 1.00 O ATOM 0 H GLY A 28 43.306 -20.101 -1.947 1.00 1.00 H new ATOM 0 HA2 GLY A 28 40.875 -20.225 -3.562 1.00 1.00 H new ATOM 0 HA3 GLY A 28 42.355 -19.352 -3.904 1.00 1.00 H new ATOM 398 N ALA A 29 43.286 -22.289 -3.978 1.00 1.00 N ATOM 399 CA ALA A 29 43.784 -23.406 -4.773 1.00 1.00 C ATOM 400 C ALA A 29 42.931 -24.646 -4.536 1.00 1.00 C ATOM 401 O ALA A 29 43.450 -25.755 -4.407 1.00 1.00 O ATOM 402 CB ALA A 29 45.238 -23.705 -4.404 1.00 1.00 C ATOM 0 H ALA A 29 43.665 -22.238 -3.032 1.00 1.00 H new ATOM 0 HA ALA A 29 43.729 -23.133 -5.827 1.00 1.00 H new ATOM 0 HB1 ALA A 29 45.601 -24.540 -5.003 1.00 1.00 H new ATOM 0 HB2 ALA A 29 45.851 -22.825 -4.599 1.00 1.00 H new ATOM 0 HB3 ALA A 29 45.299 -23.963 -3.347 1.00 1.00 H new ATOM 408 N LEU A 30 41.617 -24.448 -4.480 1.00 1.00 N ATOM 409 CA LEU A 30 40.694 -25.557 -4.254 1.00 1.00 C ATOM 410 C LEU A 30 39.243 -25.094 -4.377 1.00 1.00 C ATOM 411 O LEU A 30 38.362 -25.878 -4.728 1.00 1.00 O ATOM 412 CB LEU A 30 40.921 -26.152 -2.862 1.00 1.00 C ATOM 413 CG LEU A 30 40.717 -25.068 -1.804 1.00 1.00 C ATOM 414 CD1 LEU A 30 39.400 -25.317 -1.064 1.00 1.00 C ATOM 415 CD2 LEU A 30 41.876 -25.108 -0.805 1.00 1.00 C ATOM 0 H LEU A 30 41.170 -23.538 -4.587 1.00 1.00 H new ATOM 0 HA LEU A 30 40.885 -26.316 -5.013 1.00 1.00 H new ATOM 0 HB2 LEU A 30 40.230 -26.977 -2.690 1.00 1.00 H new ATOM 0 HB3 LEU A 30 41.929 -26.561 -2.790 1.00 1.00 H new ATOM 0 HG LEU A 30 40.684 -24.091 -2.287 1.00 1.00 H new ATOM 0 HD11 LEU A 30 39.255 -24.544 -0.310 1.00 1.00 H new ATOM 0 HD12 LEU A 30 38.573 -25.291 -1.774 1.00 1.00 H new ATOM 0 HD13 LEU A 30 39.433 -26.294 -0.581 1.00 1.00 H new ATOM 0 HD21 LEU A 30 41.732 -24.335 -0.050 1.00 1.00 H new ATOM 0 HD22 LEU A 30 41.907 -26.085 -0.323 1.00 1.00 H new ATOM 0 HD23 LEU A 30 42.815 -24.932 -1.330 1.00 1.00 H new ATOM 446 N PRO A 32 38.053 -22.802 -6.539 1.00 1.00 N ATOM 447 CA PRO A 32 37.663 -22.638 -7.972 1.00 1.00 C ATOM 448 C PRO A 32 37.048 -23.912 -8.545 1.00 1.00 C ATOM 449 O PRO A 32 36.034 -23.864 -9.243 1.00 1.00 O ATOM 450 CB PRO A 32 38.976 -22.298 -8.687 1.00 1.00 C ATOM 451 CG PRO A 32 39.907 -21.834 -7.619 1.00 1.00 C ATOM 452 CD PRO A 32 39.491 -22.557 -6.342 1.00 1.00 C ATOM 0 HA PRO A 32 36.902 -21.868 -8.097 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.377 -23.169 -9.205 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.824 -21.523 -9.438 1.00 1.00 H new ATOM 0 HG2 PRO A 32 40.940 -22.065 -7.877 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.844 -20.753 -7.492 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.042 -23.488 -6.210 1.00 1.00 H new ATOM 0 HD3 PRO A 32 39.677 -21.948 -5.457 1.00 1.00 H new ATOM 460 N ALA A 33 37.667 -25.049 -8.246 1.00 1.00 N ATOM 461 CA ALA A 33 37.171 -26.329 -8.735 1.00 1.00 C ATOM 462 C ALA A 33 35.706 -26.516 -8.354 1.00 1.00 C ATOM 463 O ALA A 33 34.834 -26.597 -9.219 1.00 1.00 O ATOM 464 CB ALA A 33 38.003 -27.471 -8.150 1.00 1.00 C ATOM 0 H ALA A 33 38.507 -25.110 -7.671 1.00 1.00 H new ATOM 0 HA ALA A 33 37.256 -26.339 -9.822 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.625 -28.424 -8.521 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.044 -27.353 -8.449 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.933 -27.452 -7.062 1.00 1.00 H new ATOM 470 N ILE A 34 35.443 -26.580 -7.053 1.00 1.00 N ATOM 471 CA ILE A 34 34.079 -26.755 -6.568 1.00 1.00 C ATOM 472 C ILE A 34 33.157 -25.714 -7.191 1.00 1.00 C ATOM 473 O ILE A 34 32.125 -26.054 -7.768 1.00 1.00 O ATOM 474 CB ILE A 34 34.051 -26.634 -5.040 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.362 -28.001 -4.422 1.00 1.00 C ATOM 476 CG2 ILE A 34 32.672 -26.152 -4.573 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.072 -28.812 -4.258 1.00 1.00 C ATOM 0 H ILE A 34 36.150 -26.514 -6.321 1.00 1.00 H new ATOM 0 HA ILE A 34 33.728 -27.746 -6.855 1.00 1.00 H new ATOM 0 HB ILE A 34 34.800 -25.909 -4.721 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.064 -28.544 -5.055 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.843 -27.869 -3.453 1.00 1.00 H new ATOM 0 HG21 ILE A 34 32.664 -26.070 -3.486 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.459 -25.177 -5.012 1.00 1.00 H new ATOM 0 HG23 ILE A 34 31.911 -26.866 -4.888 1.00 1.00 H new ATOM 0 HD11 ILE A 34 33.305 -29.782 -3.818 1.00 1.00 H new ATOM 0 HD12 ILE A 34 32.384 -28.274 -3.606 1.00 1.00 H new ATOM 0 HD13 ILE A 34 32.608 -28.958 -5.233 1.00 1.00 H new ATOM 489 N TYR A 35 33.539 -24.447 -7.074 1.00 1.00 N ATOM 490 CA TYR A 35 32.736 -23.366 -7.634 1.00 1.00 C ATOM 491 C TYR A 35 32.213 -23.756 -9.011 1.00 1.00 C ATOM 492 O TYR A 35 31.010 -23.725 -9.258 1.00 1.00 O ATOM 493 CB TYR A 35 33.575 -22.094 -7.753 1.00 1.00 C ATOM 494 CG TYR A 35 33.110 -21.086 -6.729 1.00 1.00 C ATOM 495 CD1 TYR A 35 33.062 -21.438 -5.374 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.728 -19.801 -7.131 1.00 1.00 C ATOM 497 CE1 TYR A 35 32.631 -20.506 -4.423 1.00 1.00 C ATOM 498 CE2 TYR A 35 32.297 -18.868 -6.179 1.00 1.00 C ATOM 499 CZ TYR A 35 32.249 -19.221 -4.825 1.00 1.00 C ATOM 500 OH TYR A 35 31.824 -18.302 -3.888 1.00 1.00 O ATOM 0 H TYR A 35 34.391 -24.145 -6.601 1.00 1.00 H new ATOM 0 HA TYR A 35 31.893 -23.182 -6.968 1.00 1.00 H new ATOM 0 HB2 TYR A 35 34.629 -22.325 -7.599 1.00 1.00 H new ATOM 0 HB3 TYR A 35 33.483 -21.678 -8.756 1.00 1.00 H new ATOM 0 HD1 TYR A 35 33.358 -22.429 -5.063 1.00 1.00 H new ATOM 0 HD2 TYR A 35 32.765 -19.529 -8.175 1.00 1.00 H new ATOM 0 HE1 TYR A 35 32.593 -20.778 -3.379 1.00 1.00 H new ATOM 0 HE2 TYR A 35 32.002 -17.877 -6.489 1.00 1.00 H new ATOM 0 HH TYR A 35 31.598 -17.460 -4.335 1.00 1.00 H new ATOM 510 N MET A 36 33.126 -24.125 -9.901 1.00 1.00 N ATOM 511 CA MET A 36 32.748 -24.520 -11.251 1.00 1.00 C ATOM 512 C MET A 36 31.686 -25.615 -11.215 1.00 1.00 C ATOM 513 O MET A 36 30.550 -25.406 -11.642 1.00 1.00 O ATOM 514 CB MET A 36 33.976 -25.025 -12.011 1.00 1.00 C ATOM 515 CG MET A 36 34.661 -23.850 -12.710 1.00 1.00 C ATOM 516 SD MET A 36 34.870 -22.487 -11.537 1.00 1.00 S ATOM 517 CE MET A 36 33.984 -21.229 -12.488 1.00 1.00 C ATOM 0 H MET A 36 34.128 -24.159 -9.713 1.00 1.00 H new ATOM 0 HA MET A 36 32.337 -23.648 -11.760 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.670 -25.507 -11.323 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.680 -25.776 -12.744 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.631 -24.160 -13.100 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.065 -23.522 -13.562 1.00 1.00 H new ATOM 0 HE1 MET A 36 33.989 -20.287 -11.939 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.473 -21.090 -13.452 1.00 1.00 H new ATOM 0 HE3 MET A 36 32.955 -21.551 -12.646 1.00 1.00 H new ATOM 527 N LEU A 37 32.063 -26.785 -10.711 1.00 1.00 N ATOM 528 CA LEU A 37 31.135 -27.907 -10.635 1.00 1.00 C ATOM 529 C LEU A 37 29.859 -27.511 -9.898 1.00 1.00 C ATOM 530 O LEU A 37 28.854 -28.217 -9.966 1.00 1.00 O ATOM 531 CB LEU A 37 31.794 -29.087 -9.917 1.00 1.00 C ATOM 532 CG LEU A 37 31.039 -30.378 -10.248 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.805 -31.158 -11.318 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.917 -31.232 -8.985 1.00 1.00 C ATOM 0 H LEU A 37 32.997 -26.980 -10.352 1.00 1.00 H new ATOM 0 HA LEU A 37 30.874 -28.199 -11.652 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.837 -29.175 -10.223 1.00 1.00 H new ATOM 0 HB3 LEU A 37 31.791 -28.918 -8.840 1.00 1.00 H new ATOM 0 HG LEU A 37 30.044 -30.133 -10.621 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.268 -32.077 -11.553 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.895 -30.549 -12.218 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.800 -31.405 -10.946 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.380 -32.151 -9.218 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.912 -31.477 -8.614 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.372 -30.677 -8.222 1.00 1.00 H new ATOM 546 N VAL A 38 29.908 -26.384 -9.190 1.00 1.00 N ATOM 547 CA VAL A 38 28.745 -25.908 -8.441 1.00 1.00 C ATOM 548 C VAL A 38 28.251 -24.571 -8.994 1.00 1.00 C ATOM 549 O VAL A 38 27.383 -23.929 -8.401 1.00 1.00 O ATOM 550 CB VAL A 38 29.109 -25.755 -6.962 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.903 -25.221 -6.187 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.510 -27.119 -6.396 1.00 1.00 C ATOM 0 H VAL A 38 30.732 -25.788 -9.119 1.00 1.00 H new ATOM 0 HA VAL A 38 27.944 -26.640 -8.545 1.00 1.00 H new ATOM 0 HB VAL A 38 29.940 -25.056 -6.864 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.165 -25.113 -5.135 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.612 -24.251 -6.590 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.071 -25.918 -6.284 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.770 -27.014 -5.343 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.676 -27.814 -6.496 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.370 -27.502 -6.945 1.00 1.00 H new ATOM 562 N PHE A 39 28.810 -24.158 -10.130 1.00 1.00 N ATOM 563 CA PHE A 39 28.421 -22.894 -10.754 1.00 1.00 C ATOM 564 C PHE A 39 27.929 -23.117 -12.182 1.00 1.00 C ATOM 565 O PHE A 39 27.278 -22.248 -12.761 1.00 1.00 O ATOM 566 CB PHE A 39 29.611 -21.931 -10.766 1.00 1.00 C ATOM 567 CG PHE A 39 29.221 -20.648 -11.461 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.300 -19.782 -10.862 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.783 -20.323 -12.702 1.00 1.00 C ATOM 570 CE1 PHE A 39 27.941 -18.589 -11.502 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.425 -19.130 -13.342 1.00 1.00 C ATOM 572 CZ PHE A 39 28.504 -18.264 -12.741 1.00 1.00 C ATOM 0 H PHE A 39 29.529 -24.676 -10.635 1.00 1.00 H new ATOM 0 HA PHE A 39 27.607 -22.463 -10.171 1.00 1.00 H new ATOM 0 HB2 PHE A 39 29.931 -21.720 -9.746 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.457 -22.390 -11.277 1.00 1.00 H new ATOM 0 HD1 PHE A 39 27.866 -20.033 -9.906 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.493 -20.993 -13.165 1.00 1.00 H new ATOM 0 HE1 PHE A 39 27.230 -17.920 -11.039 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.859 -18.878 -14.298 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.228 -17.344 -13.234 1.00 1.00 H new ATOM 582 N LEU A 40 28.243 -24.283 -12.744 1.00 1.00 N ATOM 583 CA LEU A 40 27.823 -24.604 -14.106 1.00 1.00 C ATOM 584 C LEU A 40 26.820 -25.753 -14.104 1.00 1.00 C ATOM 585 O LEU A 40 26.355 -26.182 -15.161 1.00 1.00 O ATOM 586 CB LEU A 40 29.038 -24.982 -14.956 1.00 1.00 C ATOM 587 CG LEU A 40 29.692 -26.250 -14.397 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.323 -27.449 -15.276 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.214 -26.082 -14.391 1.00 1.00 C ATOM 0 H LEU A 40 28.782 -25.015 -12.282 1.00 1.00 H new ATOM 0 HA LEU A 40 27.344 -23.723 -14.533 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.733 -25.145 -15.990 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.758 -24.163 -14.962 1.00 1.00 H new ATOM 0 HG LEU A 40 29.337 -26.418 -13.380 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.789 -28.350 -14.877 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.240 -27.574 -15.285 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.677 -27.277 -16.293 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.678 -26.984 -13.993 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.565 -25.912 -15.409 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.484 -25.230 -13.767 1.00 1.00 H new ATOM 601 N LEU A 41 26.495 -26.250 -12.913 1.00 1.00 N ATOM 602 CA LEU A 41 25.547 -27.354 -12.786 1.00 1.00 C ATOM 603 C LEU A 41 24.220 -26.871 -12.206 1.00 1.00 C ATOM 604 O LEU A 41 23.167 -27.035 -12.821 1.00 1.00 O ATOM 605 CB LEU A 41 26.130 -28.439 -11.874 1.00 1.00 C ATOM 606 CG LEU A 41 26.616 -29.629 -12.709 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.346 -30.624 -11.805 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.422 -30.331 -13.365 1.00 1.00 C ATOM 0 H LEU A 41 26.871 -25.909 -12.028 1.00 1.00 H new ATOM 0 HA LEU A 41 25.368 -27.762 -13.781 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.958 -28.030 -11.294 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.374 -28.770 -11.162 1.00 1.00 H new ATOM 0 HG LEU A 41 27.293 -29.266 -13.483 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.691 -31.470 -12.399 1.00 1.00 H new ATOM 0 HD12 LEU A 41 28.201 -30.134 -11.340 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.666 -30.978 -11.030 1.00 1.00 H new ATOM 0 HD21 LEU A 41 25.776 -31.175 -13.956 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.741 -30.689 -12.593 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.898 -29.628 -14.013 1.00 1.00 H new ATOM 620 N GLY A 42 24.278 -26.286 -11.013 1.00 1.00 N ATOM 621 CA GLY A 42 23.071 -25.798 -10.353 1.00 1.00 C ATOM 622 C GLY A 42 22.852 -24.310 -10.607 1.00 1.00 C ATOM 623 O GLY A 42 21.926 -23.713 -10.058 1.00 1.00 O ATOM 0 H GLY A 42 25.140 -26.139 -10.487 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.208 -26.359 -10.711 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.145 -25.977 -9.280 1.00 1.00 H new ATOM 627 N THR A 43 23.704 -23.715 -11.439 1.00 1.00 N ATOM 628 CA THR A 43 23.582 -22.294 -11.752 1.00 1.00 C ATOM 629 C THR A 43 23.672 -22.065 -13.260 1.00 1.00 C ATOM 630 O THR A 43 24.152 -21.026 -13.713 1.00 1.00 O ATOM 631 CB THR A 43 24.683 -21.504 -11.041 1.00 1.00 C ATOM 632 OG1 THR A 43 25.273 -22.319 -10.037 1.00 1.00 O ATOM 633 CG2 THR A 43 24.081 -20.254 -10.397 1.00 1.00 C ATOM 0 H THR A 43 24.478 -24.189 -11.904 1.00 1.00 H new ATOM 0 HA THR A 43 22.609 -21.947 -11.404 1.00 1.00 H new ATOM 0 HB THR A 43 25.444 -21.207 -11.763 1.00 1.00 H new ATOM 0 HG1 THR A 43 25.734 -21.752 -9.385 1.00 1.00 H new ATOM 0 HG21 THR A 43 24.866 -19.692 -9.891 1.00 1.00 H new ATOM 0 HG22 THR A 43 23.627 -19.631 -11.167 1.00 1.00 H new ATOM 0 HG23 THR A 43 23.321 -20.548 -9.673 1.00 1.00 H new ATOM 641 N THR A 44 23.200 -23.043 -14.027 1.00 1.00 N ATOM 642 CA THR A 44 23.222 -22.944 -15.484 1.00 1.00 C ATOM 643 C THR A 44 21.859 -23.317 -16.059 1.00 1.00 C ATOM 644 O THR A 44 21.361 -22.661 -16.973 1.00 1.00 O ATOM 645 CB THR A 44 24.294 -23.874 -16.056 1.00 1.00 C ATOM 646 OG1 THR A 44 25.561 -23.232 -15.984 1.00 1.00 O ATOM 647 CG2 THR A 44 23.969 -24.199 -17.515 1.00 1.00 C ATOM 0 H THR A 44 22.799 -23.909 -13.667 1.00 1.00 H new ATOM 0 HA THR A 44 23.454 -21.915 -15.760 1.00 1.00 H new ATOM 0 HB THR A 44 24.318 -24.798 -15.478 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.221 -23.753 -16.488 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.734 -24.861 -17.919 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.998 -24.690 -17.571 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.943 -23.277 -18.096 1.00 1.00 H new ATOM 655 N GLY A 45 21.265 -24.375 -15.513 1.00 1.00 N ATOM 656 CA GLY A 45 19.957 -24.833 -15.970 1.00 1.00 C ATOM 657 C GLY A 45 18.999 -24.983 -14.794 1.00 1.00 C ATOM 658 O GLY A 45 17.969 -25.649 -14.901 1.00 1.00 O ATOM 0 H GLY A 45 21.667 -24.929 -14.757 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.549 -24.124 -16.690 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.060 -25.788 -16.486 1.00 1.00 H new ATOM 662 N ASN A 46 19.350 -24.357 -13.674 1.00 1.00 N ATOM 663 CA ASN A 46 18.522 -24.419 -12.473 1.00 1.00 C ATOM 664 C ASN A 46 18.144 -23.016 -12.012 1.00 1.00 C ATOM 665 O ASN A 46 16.965 -22.704 -11.842 1.00 1.00 O ATOM 666 CB ASN A 46 19.280 -25.137 -11.356 1.00 1.00 C ATOM 667 CG ASN A 46 19.206 -26.646 -11.561 1.00 1.00 C ATOM 668 OD1 ASN A 46 18.171 -27.259 -11.297 1.00 1.00 O ATOM 669 ND2 ASN A 46 20.247 -27.285 -12.018 1.00 1.00 N ATOM 0 H ASN A 46 20.200 -23.802 -13.573 1.00 1.00 H new ATOM 0 HA ASN A 46 17.611 -24.970 -12.708 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.321 -24.814 -11.346 1.00 1.00 H new ATOM 0 HB3 ASN A 46 18.855 -24.872 -10.388 1.00 1.00 H new ATOM 0 HD21 ASN A 46 20.205 -28.295 -12.157 1.00 1.00 H new ATOM 0 HD22 ASN A 46 21.103 -26.775 -12.236 1.00 1.00 H new ATOM 676 N GLY A 47 19.152 -22.174 -11.811 1.00 1.00 N ATOM 677 CA GLY A 47 18.914 -20.804 -11.369 1.00 1.00 C ATOM 678 C GLY A 47 18.088 -20.038 -12.395 1.00 1.00 C ATOM 679 O GLY A 47 17.094 -19.397 -12.053 1.00 1.00 O ATOM 0 H GLY A 47 20.134 -22.413 -11.946 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.395 -20.812 -10.411 1.00 1.00 H new ATOM 0 HA3 GLY A 47 19.866 -20.298 -11.212 1.00 1.00 H new ATOM 683 N LEU A 48 18.505 -20.108 -13.655 1.00 1.00 N ATOM 684 CA LEU A 48 17.794 -19.415 -14.723 1.00 1.00 C ATOM 685 C LEU A 48 16.303 -19.729 -14.656 1.00 1.00 C ATOM 686 O LEU A 48 15.468 -18.825 -14.649 1.00 1.00 O ATOM 687 CB LEU A 48 18.360 -19.840 -16.085 1.00 1.00 C ATOM 688 CG LEU A 48 17.507 -19.267 -17.226 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.334 -17.758 -17.043 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.208 -19.535 -18.560 1.00 1.00 C ATOM 0 H LEU A 48 19.325 -20.633 -13.960 1.00 1.00 H new ATOM 0 HA LEU A 48 17.930 -18.341 -14.599 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.388 -19.492 -16.182 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.384 -20.928 -16.152 1.00 1.00 H new ATOM 0 HG LEU A 48 16.527 -19.744 -17.216 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.728 -17.360 -17.857 1.00 1.00 H new ATOM 0 HD12 LEU A 48 16.839 -17.561 -16.092 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.312 -17.276 -17.050 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.607 -19.130 -19.374 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.187 -19.056 -18.559 1.00 1.00 H new ATOM 0 HD23 LEU A 48 18.329 -20.609 -18.698 1.00 1.00 H new ATOM 702 N VAL A 49 15.975 -21.016 -14.605 1.00 1.00 N ATOM 703 CA VAL A 49 14.582 -21.437 -14.536 1.00 1.00 C ATOM 704 C VAL A 49 13.908 -20.856 -13.297 1.00 1.00 C ATOM 705 O VAL A 49 13.067 -19.963 -13.398 1.00 1.00 O ATOM 706 CB VAL A 49 14.498 -22.964 -14.496 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.126 -23.386 -13.966 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.692 -23.522 -15.907 1.00 1.00 C ATOM 0 H VAL A 49 16.650 -21.780 -14.610 1.00 1.00 H new ATOM 0 HA VAL A 49 14.067 -21.069 -15.423 1.00 1.00 H new ATOM 0 HB VAL A 49 15.277 -23.353 -13.840 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.066 -24.474 -13.937 1.00 1.00 H new ATOM 0 HG12 VAL A 49 12.986 -22.988 -12.961 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.347 -22.997 -14.622 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.632 -24.610 -15.879 1.00 1.00 H new ATOM 0 HG22 VAL A 49 13.913 -23.132 -16.563 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.669 -23.222 -16.286 1.00 1.00 H new ATOM 718 N LEU A 50 14.285 -21.368 -12.130 1.00 1.00 N ATOM 719 CA LEU A 50 13.712 -20.891 -10.878 1.00 1.00 C ATOM 720 C LEU A 50 13.699 -19.367 -10.844 1.00 1.00 C ATOM 721 O LEU A 50 12.861 -18.758 -10.178 1.00 1.00 O ATOM 722 CB LEU A 50 14.523 -21.423 -9.695 1.00 1.00 C ATOM 723 CG LEU A 50 14.259 -22.920 -9.526 1.00 1.00 C ATOM 724 CD1 LEU A 50 15.513 -23.601 -8.975 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.099 -23.124 -8.549 1.00 1.00 C ATOM 0 H LEU A 50 14.980 -22.108 -12.026 1.00 1.00 H new ATOM 0 HA LEU A 50 12.687 -21.255 -10.807 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.586 -21.247 -9.861 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.250 -20.890 -8.784 1.00 1.00 H new ATOM 0 HG LEU A 50 14.004 -23.355 -10.492 1.00 1.00 H new ATOM 0 HD11 LEU A 50 15.325 -24.668 -8.855 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.341 -23.455 -9.669 1.00 1.00 H new ATOM 0 HD13 LEU A 50 15.768 -23.166 -8.009 1.00 1.00 H new ATOM 0 HD21 LEU A 50 12.909 -24.190 -8.427 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.356 -22.688 -7.583 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.205 -22.639 -8.940 1.00 1.00 H new ATOM 737 N TRP A 51 14.632 -18.757 -11.566 1.00 1.00 N ATOM 738 CA TRP A 51 14.721 -17.302 -11.613 1.00 1.00 C ATOM 739 C TRP A 51 13.670 -16.734 -12.562 1.00 1.00 C ATOM 740 O TRP A 51 12.983 -15.766 -12.235 1.00 1.00 O ATOM 741 CB TRP A 51 16.114 -16.879 -12.081 1.00 1.00 C ATOM 742 CG TRP A 51 16.147 -15.398 -12.271 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.487 -14.500 -11.318 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.836 -14.627 -13.468 1.00 1.00 C ATOM 745 NE1 TRP A 51 16.406 -13.227 -11.854 1.00 1.00 N ATOM 746 CE2 TRP A 51 16.007 -13.253 -13.175 1.00 1.00 C ATOM 747 CE3 TRP A 51 15.426 -14.982 -14.765 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.781 -12.267 -14.136 1.00 1.00 C ATOM 749 CZ3 TRP A 51 15.196 -13.992 -15.735 1.00 1.00 C ATOM 750 CH2 TRP A 51 15.373 -12.638 -15.420 1.00 1.00 C ATOM 0 H TRP A 51 15.334 -19.244 -12.124 1.00 1.00 H new ATOM 0 HA TRP A 51 14.541 -16.912 -10.611 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.862 -17.179 -11.348 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.364 -17.382 -13.015 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.775 -14.738 -10.305 1.00 1.00 H new ATOM 0 HE1 TRP A 51 16.616 -12.374 -11.336 1.00 1.00 H new ATOM 0 HE3 TRP A 51 15.287 -16.023 -15.017 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.920 -11.225 -13.889 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.881 -14.276 -16.728 1.00 1.00 H new ATOM 0 HH2 TRP A 51 15.194 -11.881 -16.170 1.00 1.00 H new ATOM 761 N THR A 52 13.547 -17.345 -13.735 1.00 1.00 N ATOM 762 CA THR A 52 12.573 -16.891 -14.721 1.00 1.00 C ATOM 763 C THR A 52 11.154 -17.123 -14.212 1.00 1.00 C ATOM 764 O THR A 52 10.329 -16.209 -14.210 1.00 1.00 O ATOM 765 CB THR A 52 12.774 -17.643 -16.039 1.00 1.00 C ATOM 766 OG1 THR A 52 13.958 -17.177 -16.671 1.00 1.00 O ATOM 767 CG2 THR A 52 11.575 -17.402 -16.956 1.00 1.00 C ATOM 0 H THR A 52 14.104 -18.149 -14.025 1.00 1.00 H new ATOM 0 HA THR A 52 12.720 -15.824 -14.887 1.00 1.00 H new ATOM 0 HB THR A 52 12.864 -18.711 -15.838 1.00 1.00 H new ATOM 0 HG1 THR A 52 14.178 -16.283 -16.335 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.720 -17.938 -17.894 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.667 -17.760 -16.470 1.00 1.00 H new ATOM 0 HG23 THR A 52 11.481 -16.335 -17.159 1.00 1.00 H new ATOM 775 N VAL A 53 10.879 -18.349 -13.779 1.00 1.00 N ATOM 776 CA VAL A 53 9.558 -18.689 -13.267 1.00 1.00 C ATOM 777 C VAL A 53 9.138 -17.703 -12.181 1.00 1.00 C ATOM 778 O VAL A 53 8.068 -17.102 -12.254 1.00 1.00 O ATOM 779 CB VAL A 53 9.568 -20.107 -12.694 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.249 -20.375 -11.967 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.734 -21.114 -13.835 1.00 1.00 C ATOM 0 H VAL A 53 11.549 -19.118 -13.772 1.00 1.00 H new ATOM 0 HA VAL A 53 8.844 -18.636 -14.089 1.00 1.00 H new ATOM 0 HB VAL A 53 10.396 -20.209 -11.992 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.257 -21.386 -11.559 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.128 -19.657 -11.156 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.420 -20.273 -12.668 1.00 1.00 H new ATOM 0 HG21 VAL A 53 9.741 -22.126 -13.429 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.905 -21.010 -14.535 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.674 -20.924 -14.354 1.00 1.00 H new ATOM 791 N PHE A 54 9.993 -17.542 -11.174 1.00 1.00 N ATOM 792 CA PHE A 54 9.703 -16.624 -10.079 1.00 1.00 C ATOM 793 C PHE A 54 9.268 -15.267 -10.622 1.00 1.00 C ATOM 794 O PHE A 54 8.284 -14.689 -10.163 1.00 1.00 O ATOM 795 CB PHE A 54 10.944 -16.450 -9.203 1.00 1.00 C ATOM 796 CG PHE A 54 10.858 -17.383 -8.017 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.540 -18.732 -8.211 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.100 -16.899 -6.726 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.459 -19.597 -7.114 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.020 -17.764 -5.628 1.00 1.00 C ATOM 801 CZ PHE A 54 10.700 -19.113 -5.822 1.00 1.00 C ATOM 0 H PHE A 54 10.884 -18.031 -11.095 1.00 1.00 H new ATOM 0 HA PHE A 54 8.892 -17.042 -9.482 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.843 -16.662 -9.781 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.020 -15.417 -8.862 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.357 -19.106 -9.208 1.00 1.00 H new ATOM 0 HD2 PHE A 54 11.348 -15.859 -6.577 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.211 -20.637 -7.264 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.205 -17.391 -4.632 1.00 1.00 H new ATOM 0 HZ PHE A 54 10.639 -19.781 -4.975 1.00 1.00 H new ATOM 811 N ARG A 55 10.010 -14.767 -11.605 1.00 1.00 N ATOM 812 CA ARG A 55 9.695 -13.477 -12.207 1.00 1.00 C ATOM 813 C ARG A 55 8.516 -13.609 -13.167 1.00 1.00 C ATOM 814 O ARG A 55 7.783 -12.648 -13.400 1.00 1.00 O ATOM 815 CB ARG A 55 10.915 -12.947 -12.963 1.00 1.00 C ATOM 816 CG ARG A 55 11.607 -11.870 -12.125 1.00 1.00 C ATOM 817 CD ARG A 55 13.004 -11.601 -12.688 1.00 1.00 C ATOM 818 NE ARG A 55 13.108 -12.114 -14.049 1.00 1.00 N ATOM 819 CZ ARG A 55 12.678 -11.403 -15.087 1.00 1.00 C ATOM 820 NH1 ARG A 55 12.156 -10.223 -14.898 1.00 1.00 N ATOM 821 NH2 ARG A 55 12.781 -11.886 -16.295 1.00 1.00 N ATOM 0 H ARG A 55 10.828 -15.232 -11.999 1.00 1.00 H new ATOM 0 HA ARG A 55 9.426 -12.779 -11.414 1.00 1.00 H new ATOM 0 HB2 ARG A 55 11.609 -13.762 -13.172 1.00 1.00 H new ATOM 0 HB3 ARG A 55 10.609 -12.534 -13.924 1.00 1.00 H new ATOM 0 HG2 ARG A 55 11.017 -10.953 -12.134 1.00 1.00 H new ATOM 0 HG3 ARG A 55 11.678 -12.193 -11.086 1.00 1.00 H new ATOM 0 HD2 ARG A 55 13.207 -10.530 -12.679 1.00 1.00 H new ATOM 0 HD3 ARG A 55 13.756 -12.073 -12.056 1.00 1.00 H new ATOM 0 HE ARG A 55 13.518 -13.034 -14.208 1.00 1.00 H new ATOM 0 HH11 ARG A 55 12.078 -9.845 -13.954 1.00 1.00 H new ATOM 0 HH12 ARG A 55 11.826 -9.678 -15.694 1.00 1.00 H new ATOM 0 HH21 ARG A 55 13.191 -12.808 -16.442 1.00 1.00 H new ATOM 0 HH22 ARG A 55 12.451 -11.341 -17.092 1.00 1.00 H new ATOM 835 N LYS A 56 8.342 -14.805 -13.719 1.00 1.00 N ATOM 836 CA LYS A 56 7.249 -15.052 -14.651 1.00 1.00 C ATOM 837 C LYS A 56 5.902 -14.873 -13.959 1.00 1.00 C ATOM 838 O LYS A 56 5.075 -14.069 -14.389 1.00 1.00 O ATOM 839 CB LYS A 56 7.352 -16.474 -15.209 1.00 1.00 C ATOM 840 CG LYS A 56 6.495 -16.592 -16.469 1.00 1.00 C ATOM 841 CD LYS A 56 7.391 -16.505 -17.707 1.00 1.00 C ATOM 842 CE LYS A 56 6.528 -16.569 -18.968 1.00 1.00 C ATOM 843 NZ LYS A 56 5.960 -17.939 -19.112 1.00 1.00 N ATOM 0 H LYS A 56 8.939 -15.612 -13.539 1.00 1.00 H new ATOM 0 HA LYS A 56 7.323 -14.333 -15.467 1.00 1.00 H new ATOM 0 HB2 LYS A 56 8.391 -16.711 -15.440 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.019 -17.194 -14.462 1.00 1.00 H new ATOM 0 HG2 LYS A 56 5.953 -17.538 -16.465 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.749 -15.797 -16.490 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.962 -15.577 -17.691 1.00 1.00 H new ATOM 0 HD3 LYS A 56 8.112 -17.323 -17.705 1.00 1.00 H new ATOM 0 HE2 LYS A 56 5.724 -15.835 -18.909 1.00 1.00 H new ATOM 0 HE3 LYS A 56 7.126 -16.318 -19.844 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.592 -18.062 -20.077 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 6.704 -18.644 -18.933 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 5.188 -18.068 -18.427 1.00 1.00 H new ATOM 857 N LYS A 57 5.689 -15.626 -12.885 1.00 1.00 N ATOM 858 CA LYS A 57 4.438 -15.541 -12.140 1.00 1.00 C ATOM 859 C LYS A 57 4.490 -14.397 -11.134 1.00 1.00 C ATOM 860 O LYS A 57 3.465 -13.994 -10.583 1.00 1.00 O ATOM 861 CB LYS A 57 4.177 -16.858 -11.406 1.00 1.00 C ATOM 862 CG LYS A 57 3.594 -17.881 -12.383 1.00 1.00 C ATOM 863 CD LYS A 57 4.116 -19.275 -12.033 1.00 1.00 C ATOM 864 CE LYS A 57 3.266 -20.332 -12.743 1.00 1.00 C ATOM 865 NZ LYS A 57 4.146 -21.430 -13.234 1.00 1.00 N ATOM 0 H LYS A 57 6.361 -16.297 -12.513 1.00 1.00 H new ATOM 0 HA LYS A 57 3.629 -15.352 -12.845 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.104 -17.237 -10.977 1.00 1.00 H new ATOM 0 HB3 LYS A 57 3.486 -16.695 -10.579 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.505 -17.866 -12.335 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.872 -17.623 -13.405 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.159 -19.370 -12.334 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.080 -19.428 -10.954 1.00 1.00 H new ATOM 0 HE2 LYS A 57 2.516 -20.731 -12.059 1.00 1.00 H new ATOM 0 HE3 LYS A 57 2.729 -19.881 -13.578 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 3.569 -22.148 -13.716 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 4.845 -21.043 -13.900 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.639 -21.866 -12.429 1.00 1.00 H new ATOM 879 N GLY A 58 5.690 -13.876 -10.899 1.00 1.00 N ATOM 880 CA GLY A 58 5.864 -12.777 -9.956 1.00 1.00 C ATOM 881 C GLY A 58 5.518 -11.441 -10.605 1.00 1.00 C ATOM 882 O GLY A 58 5.061 -10.515 -9.936 1.00 1.00 O ATOM 0 H GLY A 58 6.550 -14.194 -11.345 1.00 1.00 H new ATOM 0 HA2 GLY A 58 5.230 -12.937 -9.084 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.894 -12.757 -9.601 1.00 1.00 H new ATOM 886 N HIS A 59 5.739 -11.351 -11.913 1.00 1.00 N ATOM 887 CA HIS A 59 5.446 -10.123 -12.644 1.00 1.00 C ATOM 888 C HIS A 59 3.993 -9.708 -12.435 1.00 1.00 C ATOM 889 O HIS A 59 3.621 -8.563 -12.692 1.00 1.00 O ATOM 890 CB HIS A 59 5.711 -10.327 -14.136 1.00 1.00 C ATOM 891 CG HIS A 59 7.043 -9.729 -14.495 1.00 1.00 C ATOM 892 ND1 HIS A 59 7.240 -9.007 -15.662 1.00 1.00 N ATOM 893 CD2 HIS A 59 8.256 -9.736 -13.851 1.00 1.00 C ATOM 894 CE1 HIS A 59 8.526 -8.613 -15.685 1.00 1.00 C ATOM 895 NE2 HIS A 59 9.191 -9.032 -14.604 1.00 1.00 N ATOM 0 H HIS A 59 6.117 -12.107 -12.484 1.00 1.00 H new ATOM 0 HA HIS A 59 6.095 -9.334 -12.265 1.00 1.00 H new ATOM 0 HB2 HIS A 59 5.701 -11.390 -14.376 1.00 1.00 H new ATOM 0 HB3 HIS A 59 4.921 -9.860 -14.724 1.00 1.00 H new ATOM 0 HD1 HIS A 59 6.537 -8.810 -16.374 1.00 1.00 H new ATOM 0 HD2 HIS A 59 8.454 -10.215 -12.904 1.00 1.00 H new ATOM 0 HE1 HIS A 59 8.967 -8.030 -16.480 1.00 1.00 H new