USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 GLN : amide:sc=-0.00105 X(o=-0.001,f=-0.38) USER MOD Set 1.2: A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.771 K(o=-0.77,f=-0.12) USER MOD Single : A 17 SER OG : rot -78:sc= -0.274 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 102:sc= 0.756 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -170:sc= -0.617 USER MOD Single : A 44 THR OG1 : rot -160:sc= -0.451 USER MOD Single : A 46 ASN : amide:sc= -2.87! C(o=-2.9!,f=-3.1!) USER MOD Single : A 52 THR OG1 : rot -2:sc= 1.31 USER MOD Single : A 56 LYS NZ :NH3+ 153:sc= -0.0243 (180deg=-0.257) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= -3.09! (180deg=-3.09!) USER MOD Single : A 59 HIS : no HD1:sc= -0.167 X(o=-0.17,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 25.226 -14.445 -0.657 1.00 1.00 N ATOM 165 CA GLY A 12 25.191 -15.664 -1.456 1.00 1.00 C ATOM 166 C GLY A 12 26.458 -15.803 -2.290 1.00 1.00 C ATOM 167 O GLY A 12 26.823 -16.902 -2.709 1.00 1.00 O ATOM 0 HA2 GLY A 12 25.084 -16.529 -0.802 1.00 1.00 H new ATOM 0 HA3 GLY A 12 24.320 -15.650 -2.111 1.00 1.00 H new ATOM 171 N ALA A 13 27.125 -14.680 -2.522 1.00 1.00 N ATOM 172 CA ALA A 13 28.356 -14.679 -3.304 1.00 1.00 C ATOM 173 C ALA A 13 29.566 -14.582 -2.384 1.00 1.00 C ATOM 174 O ALA A 13 30.663 -15.019 -2.733 1.00 1.00 O ATOM 175 CB ALA A 13 28.356 -13.501 -4.279 1.00 1.00 C ATOM 0 H ALA A 13 26.837 -13.762 -2.182 1.00 1.00 H new ATOM 0 HA ALA A 13 28.412 -15.611 -3.866 1.00 1.00 H new ATOM 0 HB1 ALA A 13 29.279 -13.508 -4.859 1.00 1.00 H new ATOM 0 HB2 ALA A 13 27.504 -13.587 -4.953 1.00 1.00 H new ATOM 0 HB3 ALA A 13 28.285 -12.567 -3.721 1.00 1.00 H new ATOM 181 N ASP A 14 29.355 -14.010 -1.204 1.00 1.00 N ATOM 182 CA ASP A 14 30.430 -13.861 -0.232 1.00 1.00 C ATOM 183 C ASP A 14 30.293 -14.909 0.867 1.00 1.00 C ATOM 184 O ASP A 14 31.247 -15.194 1.590 1.00 1.00 O ATOM 185 CB ASP A 14 30.390 -12.463 0.384 1.00 1.00 C ATOM 186 CG ASP A 14 29.056 -12.240 1.089 1.00 1.00 C ATOM 187 OD1 ASP A 14 28.099 -11.905 0.410 1.00 1.00 O ATOM 188 OD2 ASP A 14 29.011 -12.409 2.295 1.00 1.00 O ATOM 0 H ASP A 14 28.453 -13.644 -0.899 1.00 1.00 H new ATOM 0 HA ASP A 14 31.383 -14.001 -0.742 1.00 1.00 H new ATOM 0 HB2 ASP A 14 31.209 -12.346 1.093 1.00 1.00 H new ATOM 0 HB3 ASP A 14 30.530 -11.711 -0.392 1.00 1.00 H new ATOM 193 N ASN A 15 29.097 -15.478 0.983 1.00 1.00 N ATOM 194 CA ASN A 15 28.840 -16.494 1.992 1.00 1.00 C ATOM 195 C ASN A 15 29.712 -17.721 1.749 1.00 1.00 C ATOM 196 O ASN A 15 30.135 -18.391 2.692 1.00 1.00 O ATOM 197 CB ASN A 15 27.366 -16.900 1.962 1.00 1.00 C ATOM 198 CG ASN A 15 27.214 -18.345 2.426 1.00 1.00 C ATOM 199 OD1 ASN A 15 26.703 -19.185 1.686 1.00 1.00 O ATOM 200 ND2 ASN A 15 27.631 -18.686 3.614 1.00 1.00 N ATOM 0 H ASN A 15 28.296 -15.253 0.393 1.00 1.00 H new ATOM 0 HA ASN A 15 29.081 -16.077 2.970 1.00 1.00 H new ATOM 0 HB2 ASN A 15 26.785 -16.240 2.606 1.00 1.00 H new ATOM 0 HB3 ASN A 15 26.970 -16.790 0.952 1.00 1.00 H new ATOM 0 HD21 ASN A 15 27.534 -19.651 3.931 1.00 1.00 H new ATOM 0 HD22 ASN A 15 28.054 -17.988 4.226 1.00 1.00 H new ATOM 207 N GLN A 16 29.977 -18.009 0.479 1.00 1.00 N ATOM 208 CA GLN A 16 30.799 -19.158 0.121 1.00 1.00 C ATOM 209 C GLN A 16 32.259 -18.743 -0.035 1.00 1.00 C ATOM 210 O GLN A 16 33.061 -19.474 -0.617 1.00 1.00 O ATOM 211 CB GLN A 16 30.299 -19.771 -1.188 1.00 1.00 C ATOM 212 CG GLN A 16 30.449 -18.753 -2.321 1.00 1.00 C ATOM 213 CD GLN A 16 29.756 -19.266 -3.579 1.00 1.00 C ATOM 214 OE1 GLN A 16 28.609 -19.709 -3.521 1.00 1.00 O ATOM 215 NE2 GLN A 16 30.389 -19.230 -4.719 1.00 1.00 N ATOM 0 H GLN A 16 29.637 -17.466 -0.315 1.00 1.00 H new ATOM 0 HA GLN A 16 30.725 -19.897 0.919 1.00 1.00 H new ATOM 0 HB2 GLN A 16 30.865 -20.673 -1.419 1.00 1.00 H new ATOM 0 HB3 GLN A 16 29.255 -20.067 -1.087 1.00 1.00 H new ATOM 0 HG2 GLN A 16 30.017 -17.798 -2.022 1.00 1.00 H new ATOM 0 HG3 GLN A 16 31.505 -18.576 -2.524 1.00 1.00 H new ATOM 0 HE21 GLN A 16 31.339 -18.862 -4.763 1.00 1.00 H new ATOM 0 HE22 GLN A 16 29.934 -19.570 -5.566 1.00 1.00 H new ATOM 224 N SER A 17 32.592 -17.566 0.488 1.00 1.00 N ATOM 225 CA SER A 17 33.958 -17.055 0.406 1.00 1.00 C ATOM 226 C SER A 17 34.566 -16.920 1.798 1.00 1.00 C ATOM 227 O SER A 17 35.640 -17.455 2.070 1.00 1.00 O ATOM 228 CB SER A 17 33.962 -15.693 -0.288 1.00 1.00 C ATOM 229 OG SER A 17 33.946 -14.665 0.695 1.00 1.00 O ATOM 0 H SER A 17 31.938 -16.950 0.971 1.00 1.00 H new ATOM 0 HA SER A 17 34.556 -17.760 -0.171 1.00 1.00 H new ATOM 0 HB2 SER A 17 34.846 -15.596 -0.918 1.00 1.00 H new ATOM 0 HB3 SER A 17 33.094 -15.602 -0.940 1.00 1.00 H new ATOM 0 HG SER A 17 33.037 -14.563 1.047 1.00 1.00 H new ATOM 235 N GLU A 18 33.874 -16.200 2.675 1.00 1.00 N ATOM 236 CA GLU A 18 34.356 -16.001 4.034 1.00 1.00 C ATOM 237 C GLU A 18 34.446 -17.332 4.774 1.00 1.00 C ATOM 238 O GLU A 18 35.425 -17.602 5.470 1.00 1.00 O ATOM 239 CB GLU A 18 33.418 -15.059 4.790 1.00 1.00 C ATOM 240 CG GLU A 18 33.446 -13.679 4.131 1.00 1.00 C ATOM 241 CD GLU A 18 32.428 -12.761 4.799 1.00 1.00 C ATOM 242 OE1 GLU A 18 31.261 -13.115 4.820 1.00 1.00 O ATOM 243 OE2 GLU A 18 32.832 -11.714 5.280 1.00 1.00 O ATOM 0 H GLU A 18 32.983 -15.748 2.469 1.00 1.00 H new ATOM 0 HA GLU A 18 35.351 -15.559 3.983 1.00 1.00 H new ATOM 0 HB2 GLU A 18 32.403 -15.457 4.784 1.00 1.00 H new ATOM 0 HB3 GLU A 18 33.725 -14.982 5.833 1.00 1.00 H new ATOM 0 HG2 GLU A 18 34.444 -13.249 4.212 1.00 1.00 H new ATOM 0 HG3 GLU A 18 33.223 -13.770 3.068 1.00 1.00 H new ATOM 250 N CYS A 19 33.418 -18.158 4.620 1.00 1.00 N ATOM 251 CA CYS A 19 33.387 -19.458 5.279 1.00 1.00 C ATOM 252 C CYS A 19 34.396 -20.409 4.643 1.00 1.00 C ATOM 253 O CYS A 19 34.978 -21.255 5.322 1.00 1.00 O ATOM 254 CB CYS A 19 31.984 -20.059 5.180 1.00 1.00 C ATOM 255 SG CYS A 19 31.696 -21.153 6.592 1.00 1.00 S ATOM 0 H CYS A 19 32.599 -17.952 4.048 1.00 1.00 H new ATOM 0 HA CYS A 19 33.650 -19.318 6.327 1.00 1.00 H new ATOM 0 HB2 CYS A 19 31.237 -19.265 5.163 1.00 1.00 H new ATOM 0 HB3 CYS A 19 31.880 -20.615 4.248 1.00 1.00 H new ATOM 0 HG CYS A 19 30.503 -21.663 6.510 1.00 1.00 H new ATOM 261 N GLU A 20 34.597 -20.268 3.337 1.00 1.00 N ATOM 262 CA GLU A 20 35.537 -21.124 2.620 1.00 1.00 C ATOM 263 C GLU A 20 36.841 -20.383 2.344 1.00 1.00 C ATOM 264 O GLU A 20 37.676 -20.848 1.569 1.00 1.00 O ATOM 265 CB GLU A 20 34.919 -21.584 1.298 1.00 1.00 C ATOM 266 CG GLU A 20 33.405 -21.718 1.460 1.00 1.00 C ATOM 267 CD GLU A 20 32.821 -22.493 0.282 1.00 1.00 C ATOM 268 OE1 GLU A 20 33.099 -22.118 -0.844 1.00 1.00 O ATOM 269 OE2 GLU A 20 32.105 -23.450 0.525 1.00 1.00 O ATOM 0 H GLU A 20 34.126 -19.574 2.756 1.00 1.00 H new ATOM 0 HA GLU A 20 35.754 -21.992 3.243 1.00 1.00 H new ATOM 0 HB2 GLU A 20 35.149 -20.868 0.509 1.00 1.00 H new ATOM 0 HB3 GLU A 20 35.349 -22.539 0.997 1.00 1.00 H new ATOM 0 HG2 GLU A 20 33.175 -22.231 2.394 1.00 1.00 H new ATOM 0 HG3 GLU A 20 32.948 -20.730 1.518 1.00 1.00 H new ATOM 276 N TYR A 21 37.008 -19.230 2.982 1.00 1.00 N ATOM 277 CA TYR A 21 38.217 -18.434 2.796 1.00 1.00 C ATOM 278 C TYR A 21 39.384 -19.047 3.562 1.00 1.00 C ATOM 279 O TYR A 21 40.468 -19.242 3.010 1.00 1.00 O ATOM 280 CB TYR A 21 37.981 -17.003 3.283 1.00 1.00 C ATOM 281 CG TYR A 21 39.244 -16.471 3.915 1.00 1.00 C ATOM 282 CD1 TYR A 21 40.346 -16.152 3.113 1.00 1.00 C ATOM 283 CD2 TYR A 21 39.314 -16.295 5.302 1.00 1.00 C ATOM 284 CE1 TYR A 21 41.518 -15.657 3.698 1.00 1.00 C ATOM 285 CE2 TYR A 21 40.486 -15.800 5.888 1.00 1.00 C ATOM 286 CZ TYR A 21 41.588 -15.482 5.085 1.00 1.00 C ATOM 287 OH TYR A 21 42.743 -14.994 5.662 1.00 1.00 O ATOM 0 H TYR A 21 36.328 -18.828 3.627 1.00 1.00 H new ATOM 0 HA TYR A 21 38.460 -18.420 1.734 1.00 1.00 H new ATOM 0 HB2 TYR A 21 37.684 -16.368 2.448 1.00 1.00 H new ATOM 0 HB3 TYR A 21 37.164 -16.983 4.005 1.00 1.00 H new ATOM 0 HD1 TYR A 21 40.292 -16.288 2.043 1.00 1.00 H new ATOM 0 HD2 TYR A 21 38.464 -16.541 5.921 1.00 1.00 H new ATOM 0 HE1 TYR A 21 42.368 -15.410 3.079 1.00 1.00 H new ATOM 0 HE2 TYR A 21 40.540 -15.664 6.958 1.00 1.00 H new ATOM 0 HH TYR A 21 42.623 -14.933 6.633 1.00 1.00 H new ATOM 297 N THR A 22 39.155 -19.348 4.834 1.00 1.00 N ATOM 298 CA THR A 22 40.193 -19.939 5.669 1.00 1.00 C ATOM 299 C THR A 22 40.629 -21.288 5.105 1.00 1.00 C ATOM 300 O THR A 22 41.750 -21.739 5.341 1.00 1.00 O ATOM 301 CB THR A 22 39.672 -20.125 7.094 1.00 1.00 C ATOM 302 OG1 THR A 22 38.611 -21.070 7.089 1.00 1.00 O ATOM 303 CG2 THR A 22 39.163 -18.786 7.631 1.00 1.00 C ATOM 0 H THR A 22 38.265 -19.194 5.308 1.00 1.00 H new ATOM 0 HA THR A 22 41.051 -19.267 5.681 1.00 1.00 H new ATOM 0 HB THR A 22 40.478 -20.487 7.732 1.00 1.00 H new ATOM 0 HG1 THR A 22 38.277 -21.192 8.002 1.00 1.00 H new ATOM 0 HG21 THR A 22 38.792 -18.919 8.647 1.00 1.00 H new ATOM 0 HG22 THR A 22 39.978 -18.062 7.634 1.00 1.00 H new ATOM 0 HG23 THR A 22 38.356 -18.422 6.995 1.00 1.00 H new ATOM 311 N ASP A 23 39.734 -21.928 4.360 1.00 1.00 N ATOM 312 CA ASP A 23 40.034 -23.226 3.768 1.00 1.00 C ATOM 313 C ASP A 23 40.617 -23.060 2.368 1.00 1.00 C ATOM 314 O ASP A 23 41.609 -23.701 2.020 1.00 1.00 O ATOM 315 CB ASP A 23 38.761 -24.072 3.694 1.00 1.00 C ATOM 316 CG ASP A 23 39.096 -25.539 3.946 1.00 1.00 C ATOM 317 OD1 ASP A 23 39.846 -26.098 3.162 1.00 1.00 O ATOM 318 OD2 ASP A 23 38.597 -26.081 4.918 1.00 1.00 O ATOM 0 H ASP A 23 38.801 -21.572 4.153 1.00 1.00 H new ATOM 0 HA ASP A 23 40.770 -23.727 4.397 1.00 1.00 H new ATOM 0 HB2 ASP A 23 38.039 -23.723 4.432 1.00 1.00 H new ATOM 0 HB3 ASP A 23 38.296 -23.959 2.715 1.00 1.00 H new ATOM 323 N TRP A 24 39.995 -22.199 1.569 1.00 1.00 N ATOM 324 CA TRP A 24 40.461 -21.960 0.207 1.00 1.00 C ATOM 325 C TRP A 24 41.981 -21.832 0.169 1.00 1.00 C ATOM 326 O TRP A 24 42.651 -22.513 -0.607 1.00 1.00 O ATOM 327 CB TRP A 24 39.833 -20.680 -0.346 1.00 1.00 C ATOM 328 CG TRP A 24 40.808 -20.004 -1.256 1.00 1.00 C ATOM 329 CD1 TRP A 24 41.085 -20.390 -2.523 1.00 1.00 C ATOM 330 CD2 TRP A 24 41.637 -18.835 -0.995 1.00 1.00 C ATOM 331 NE1 TRP A 24 42.031 -19.534 -3.055 1.00 1.00 N ATOM 332 CE2 TRP A 24 42.403 -18.559 -2.151 1.00 1.00 C ATOM 333 CE3 TRP A 24 41.798 -17.997 0.124 1.00 1.00 C ATOM 334 CZ2 TRP A 24 43.298 -17.488 -2.198 1.00 1.00 C ATOM 335 CZ3 TRP A 24 42.697 -16.918 0.081 1.00 1.00 C ATOM 336 CH2 TRP A 24 43.444 -16.665 -1.078 1.00 1.00 C ATOM 0 H TRP A 24 39.173 -21.658 1.838 1.00 1.00 H new ATOM 0 HA TRP A 24 40.162 -22.810 -0.407 1.00 1.00 H new ATOM 0 HB2 TRP A 24 38.916 -20.915 -0.887 1.00 1.00 H new ATOM 0 HB3 TRP A 24 39.559 -20.013 0.472 1.00 1.00 H new ATOM 0 HD1 TRP A 24 40.640 -21.230 -3.035 1.00 1.00 H new ATOM 0 HE1 TRP A 24 42.408 -19.613 -3.999 1.00 1.00 H new ATOM 0 HE3 TRP A 24 41.227 -18.184 1.021 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 43.873 -17.297 -3.092 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 42.813 -16.280 0.945 1.00 1.00 H new ATOM 0 HH2 TRP A 24 44.133 -15.834 -1.105 1.00 1.00 H new ATOM 347 N LYS A 25 42.517 -20.953 1.008 1.00 1.00 N ATOM 348 CA LYS A 25 43.958 -20.741 1.057 1.00 1.00 C ATOM 349 C LYS A 25 44.698 -22.072 0.981 1.00 1.00 C ATOM 350 O LYS A 25 45.842 -22.133 0.528 1.00 1.00 O ATOM 351 CB LYS A 25 44.339 -20.017 2.349 1.00 1.00 C ATOM 352 CG LYS A 25 45.792 -19.550 2.261 1.00 1.00 C ATOM 353 CD LYS A 25 46.162 -18.783 3.532 1.00 1.00 C ATOM 354 CE LYS A 25 47.610 -18.301 3.435 1.00 1.00 C ATOM 355 NZ LYS A 25 47.630 -16.833 3.182 1.00 1.00 N ATOM 0 H LYS A 25 41.980 -20.380 1.659 1.00 1.00 H new ATOM 0 HA LYS A 25 44.244 -20.129 0.202 1.00 1.00 H new ATOM 0 HB2 LYS A 25 43.680 -19.163 2.508 1.00 1.00 H new ATOM 0 HB3 LYS A 25 44.211 -20.682 3.203 1.00 1.00 H new ATOM 0 HG2 LYS A 25 46.453 -20.407 2.136 1.00 1.00 H new ATOM 0 HG3 LYS A 25 45.928 -18.913 1.387 1.00 1.00 H new ATOM 0 HD2 LYS A 25 45.493 -17.933 3.664 1.00 1.00 H new ATOM 0 HD3 LYS A 25 46.039 -19.424 4.405 1.00 1.00 H new ATOM 0 HE2 LYS A 25 48.143 -18.529 4.358 1.00 1.00 H new ATOM 0 HE3 LYS A 25 48.126 -18.826 2.631 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 48.615 -16.505 3.116 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 47.136 -16.628 2.290 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 47.153 -16.340 3.963 1.00 1.00 H new ATOM 369 N SER A 26 44.036 -23.134 1.428 1.00 1.00 N ATOM 370 CA SER A 26 44.637 -24.464 1.409 1.00 1.00 C ATOM 371 C SER A 26 44.021 -25.318 0.306 1.00 1.00 C ATOM 372 O SER A 26 44.728 -26.026 -0.411 1.00 1.00 O ATOM 373 CB SER A 26 44.430 -25.148 2.761 1.00 1.00 C ATOM 374 OG SER A 26 45.488 -26.071 2.987 1.00 1.00 O ATOM 0 H SER A 26 43.089 -23.101 1.806 1.00 1.00 H new ATOM 0 HA SER A 26 45.704 -24.356 1.214 1.00 1.00 H new ATOM 0 HB2 SER A 26 44.404 -24.404 3.558 1.00 1.00 H new ATOM 0 HB3 SER A 26 43.471 -25.665 2.777 1.00 1.00 H new ATOM 0 HG SER A 26 45.359 -26.510 3.854 1.00 1.00 H new ATOM 380 N SER A 27 42.701 -25.245 0.175 1.00 1.00 N ATOM 381 CA SER A 27 42.002 -26.017 -0.846 1.00 1.00 C ATOM 382 C SER A 27 42.178 -25.370 -2.216 1.00 1.00 C ATOM 383 O SER A 27 41.659 -25.863 -3.216 1.00 1.00 O ATOM 384 CB SER A 27 40.514 -26.106 -0.505 1.00 1.00 C ATOM 385 OG SER A 27 40.366 -26.588 0.823 1.00 1.00 O ATOM 0 H SER A 27 42.098 -24.664 0.757 1.00 1.00 H new ATOM 0 HA SER A 27 42.426 -27.021 -0.874 1.00 1.00 H new ATOM 0 HB2 SER A 27 40.047 -25.126 -0.603 1.00 1.00 H new ATOM 0 HB3 SER A 27 40.008 -26.771 -1.204 1.00 1.00 H new ATOM 0 HG SER A 27 40.164 -25.839 1.422 1.00 1.00 H new ATOM 391 N GLY A 28 42.913 -24.266 -2.254 1.00 1.00 N ATOM 392 CA GLY A 28 43.150 -23.562 -3.508 1.00 1.00 C ATOM 393 C GLY A 28 43.767 -24.493 -4.545 1.00 1.00 C ATOM 394 O GLY A 28 43.950 -24.115 -5.702 1.00 1.00 O ATOM 0 H GLY A 28 43.353 -23.841 -1.438 1.00 1.00 H new ATOM 0 HA2 GLY A 28 42.211 -23.160 -3.887 1.00 1.00 H new ATOM 0 HA3 GLY A 28 43.813 -22.714 -3.334 1.00 1.00 H new ATOM 398 N ALA A 29 44.089 -25.711 -4.122 1.00 1.00 N ATOM 399 CA ALA A 29 44.689 -26.689 -5.024 1.00 1.00 C ATOM 400 C ALA A 29 43.634 -27.655 -5.554 1.00 1.00 C ATOM 401 O ALA A 29 43.948 -28.579 -6.305 1.00 1.00 O ATOM 402 CB ALA A 29 45.780 -27.472 -4.293 1.00 1.00 C ATOM 0 H ALA A 29 43.946 -26.043 -3.168 1.00 1.00 H new ATOM 0 HA ALA A 29 45.127 -26.154 -5.867 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.223 -28.200 -4.973 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.551 -26.784 -3.945 1.00 1.00 H new ATOM 0 HB3 ALA A 29 45.345 -27.991 -3.439 1.00 1.00 H new ATOM 408 N LEU A 30 42.383 -27.439 -5.161 1.00 1.00 N ATOM 409 CA LEU A 30 41.294 -28.302 -5.607 1.00 1.00 C ATOM 410 C LEU A 30 39.949 -27.590 -5.486 1.00 1.00 C ATOM 411 O LEU A 30 38.897 -28.230 -5.497 1.00 1.00 O ATOM 412 CB LEU A 30 41.271 -29.587 -4.774 1.00 1.00 C ATOM 413 CG LEU A 30 41.368 -29.237 -3.288 1.00 1.00 C ATOM 414 CD1 LEU A 30 40.266 -29.967 -2.518 1.00 1.00 C ATOM 415 CD2 LEU A 30 42.735 -29.672 -2.751 1.00 1.00 C ATOM 0 H LEU A 30 42.099 -26.681 -4.540 1.00 1.00 H new ATOM 0 HA LEU A 30 41.463 -28.549 -6.655 1.00 1.00 H new ATOM 0 HB2 LEU A 30 40.353 -30.142 -4.968 1.00 1.00 H new ATOM 0 HB3 LEU A 30 42.101 -30.233 -5.061 1.00 1.00 H new ATOM 0 HG LEU A 30 41.250 -28.161 -3.160 1.00 1.00 H new ATOM 0 HD11 LEU A 30 40.335 -29.717 -1.459 1.00 1.00 H new ATOM 0 HD12 LEU A 30 39.292 -29.661 -2.900 1.00 1.00 H new ATOM 0 HD13 LEU A 30 40.385 -31.043 -2.646 1.00 1.00 H new ATOM 0 HD21 LEU A 30 42.806 -29.423 -1.692 1.00 1.00 H new ATOM 0 HD22 LEU A 30 42.851 -30.748 -2.880 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.523 -29.154 -3.299 1.00 1.00 H new ATOM 446 N PRO A 32 38.789 -25.232 -7.698 1.00 1.00 N ATOM 447 CA PRO A 32 38.173 -25.068 -9.050 1.00 1.00 C ATOM 448 C PRO A 32 37.216 -26.210 -9.386 1.00 1.00 C ATOM 449 O PRO A 32 36.271 -26.033 -10.155 1.00 1.00 O ATOM 450 CB PRO A 32 39.366 -25.059 -10.013 1.00 1.00 C ATOM 451 CG PRO A 32 40.557 -24.737 -9.175 1.00 1.00 C ATOM 452 CD PRO A 32 40.258 -25.273 -7.778 1.00 1.00 C ATOM 0 HA PRO A 32 37.572 -24.160 -9.110 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.481 -26.026 -10.503 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.229 -24.317 -10.800 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.456 -25.198 -9.584 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.734 -23.662 -9.149 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.638 -26.286 -7.648 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.719 -24.658 -7.005 1.00 1.00 H new ATOM 460 N ALA A 33 37.470 -27.378 -8.806 1.00 1.00 N ATOM 461 CA ALA A 33 36.625 -28.541 -9.053 1.00 1.00 C ATOM 462 C ALA A 33 35.193 -28.269 -8.605 1.00 1.00 C ATOM 463 O ALA A 33 34.272 -28.242 -9.421 1.00 1.00 O ATOM 464 CB ALA A 33 37.175 -29.756 -8.303 1.00 1.00 C ATOM 0 H ALA A 33 38.247 -27.544 -8.167 1.00 1.00 H new ATOM 0 HA ALA A 33 36.625 -28.745 -10.124 1.00 1.00 H new ATOM 0 HB1 ALA A 33 36.538 -30.620 -8.493 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.187 -29.969 -8.647 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.192 -29.546 -7.234 1.00 1.00 H new ATOM 470 N ILE A 34 35.011 -28.069 -7.304 1.00 1.00 N ATOM 471 CA ILE A 34 33.686 -27.801 -6.759 1.00 1.00 C ATOM 472 C ILE A 34 33.073 -26.576 -7.429 1.00 1.00 C ATOM 473 O ILE A 34 31.917 -26.599 -7.851 1.00 1.00 O ATOM 474 CB ILE A 34 33.781 -27.575 -5.247 1.00 1.00 C ATOM 475 CG1 ILE A 34 33.744 -28.931 -4.532 1.00 1.00 C ATOM 476 CG2 ILE A 34 32.615 -26.702 -4.770 1.00 1.00 C ATOM 477 CD1 ILE A 34 32.294 -29.341 -4.252 1.00 1.00 C ATOM 0 H ILE A 34 35.760 -28.087 -6.611 1.00 1.00 H new ATOM 0 HA ILE A 34 33.047 -28.662 -6.954 1.00 1.00 H new ATOM 0 HB ILE A 34 34.716 -27.065 -5.016 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.232 -29.688 -5.146 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.300 -28.873 -3.597 1.00 1.00 H new ATOM 0 HG21 ILE A 34 32.692 -26.548 -3.694 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.650 -25.738 -5.278 1.00 1.00 H new ATOM 0 HG23 ILE A 34 31.672 -27.198 -4.998 1.00 1.00 H new ATOM 0 HD11 ILE A 34 32.280 -30.305 -3.744 1.00 1.00 H new ATOM 0 HD12 ILE A 34 31.819 -28.591 -3.619 1.00 1.00 H new ATOM 0 HD13 ILE A 34 31.750 -29.419 -5.193 1.00 1.00 H new ATOM 489 N TYR A 35 33.855 -25.506 -7.524 1.00 1.00 N ATOM 490 CA TYR A 35 33.376 -24.277 -8.144 1.00 1.00 C ATOM 491 C TYR A 35 32.609 -24.586 -9.424 1.00 1.00 C ATOM 492 O TYR A 35 31.479 -24.140 -9.601 1.00 1.00 O ATOM 493 CB TYR A 35 34.554 -23.360 -8.469 1.00 1.00 C ATOM 494 CG TYR A 35 34.458 -22.101 -7.641 1.00 1.00 C ATOM 495 CD1 TYR A 35 34.644 -22.163 -6.255 1.00 1.00 C ATOM 496 CD2 TYR A 35 34.184 -20.875 -8.257 1.00 1.00 C ATOM 497 CE1 TYR A 35 34.555 -20.996 -5.484 1.00 1.00 C ATOM 498 CE2 TYR A 35 34.096 -19.708 -7.486 1.00 1.00 C ATOM 499 CZ TYR A 35 34.281 -19.770 -6.100 1.00 1.00 C ATOM 500 OH TYR A 35 34.194 -18.621 -5.341 1.00 1.00 O ATOM 0 H TYR A 35 34.815 -25.465 -7.183 1.00 1.00 H new ATOM 0 HA TYR A 35 32.708 -23.778 -7.442 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.494 -23.872 -8.263 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.552 -23.111 -9.530 1.00 1.00 H new ATOM 0 HD1 TYR A 35 34.856 -23.110 -5.780 1.00 1.00 H new ATOM 0 HD2 TYR A 35 34.040 -20.828 -9.326 1.00 1.00 H new ATOM 0 HE1 TYR A 35 34.698 -21.043 -4.415 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.886 -18.761 -7.961 1.00 1.00 H new ATOM 0 HH TYR A 35 33.999 -17.858 -5.924 1.00 1.00 H new ATOM 510 N MET A 36 33.233 -25.351 -10.313 1.00 1.00 N ATOM 511 CA MET A 36 32.598 -25.709 -11.577 1.00 1.00 C ATOM 512 C MET A 36 31.196 -26.260 -11.338 1.00 1.00 C ATOM 513 O MET A 36 30.203 -25.646 -11.729 1.00 1.00 O ATOM 514 CB MET A 36 33.441 -26.755 -12.308 1.00 1.00 C ATOM 515 CG MET A 36 34.634 -26.072 -12.978 1.00 1.00 C ATOM 516 SD MET A 36 34.085 -25.250 -14.494 1.00 1.00 S ATOM 517 CE MET A 36 34.562 -23.568 -14.025 1.00 1.00 C ATOM 0 H MET A 36 34.170 -25.733 -10.184 1.00 1.00 H new ATOM 0 HA MET A 36 32.523 -24.810 -12.189 1.00 1.00 H new ATOM 0 HB2 MET A 36 33.789 -27.512 -11.606 1.00 1.00 H new ATOM 0 HB3 MET A 36 32.835 -27.268 -13.055 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.079 -25.345 -12.298 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.405 -26.807 -13.209 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.310 -22.880 -14.832 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.028 -23.277 -13.120 1.00 1.00 H new ATOM 0 HE3 MET A 36 35.636 -23.532 -13.840 1.00 1.00 H new ATOM 527 N LEU A 37 31.123 -27.423 -10.700 1.00 1.00 N ATOM 528 CA LEU A 37 29.836 -28.053 -10.421 1.00 1.00 C ATOM 529 C LEU A 37 28.903 -27.091 -9.692 1.00 1.00 C ATOM 530 O LEU A 37 27.683 -27.248 -9.733 1.00 1.00 O ATOM 531 CB LEU A 37 30.045 -29.309 -9.570 1.00 1.00 C ATOM 532 CG LEU A 37 28.733 -30.093 -9.468 1.00 1.00 C ATOM 533 CD1 LEU A 37 28.914 -31.475 -10.098 1.00 1.00 C ATOM 534 CD2 LEU A 37 28.349 -30.252 -7.995 1.00 1.00 C ATOM 0 H LEU A 37 31.933 -27.946 -10.368 1.00 1.00 H new ATOM 0 HA LEU A 37 29.377 -28.326 -11.371 1.00 1.00 H new ATOM 0 HB2 LEU A 37 30.819 -29.935 -10.014 1.00 1.00 H new ATOM 0 HB3 LEU A 37 30.391 -29.031 -8.575 1.00 1.00 H new ATOM 0 HG LEU A 37 27.945 -29.554 -9.994 1.00 1.00 H new ATOM 0 HD11 LEU A 37 27.980 -32.033 -10.025 1.00 1.00 H new ATOM 0 HD12 LEU A 37 29.190 -31.364 -11.147 1.00 1.00 H new ATOM 0 HD13 LEU A 37 29.701 -32.015 -9.571 1.00 1.00 H new ATOM 0 HD21 LEU A 37 27.415 -30.810 -7.921 1.00 1.00 H new ATOM 0 HD22 LEU A 37 29.137 -30.792 -7.470 1.00 1.00 H new ATOM 0 HD23 LEU A 37 28.221 -29.268 -7.544 1.00 1.00 H new ATOM 546 N VAL A 38 29.479 -26.098 -9.020 1.00 1.00 N ATOM 547 CA VAL A 38 28.679 -25.123 -8.283 1.00 1.00 C ATOM 548 C VAL A 38 28.669 -23.771 -8.993 1.00 1.00 C ATOM 549 O VAL A 38 28.199 -22.776 -8.442 1.00 1.00 O ATOM 550 CB VAL A 38 29.239 -24.957 -6.868 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.409 -23.926 -6.101 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.177 -26.301 -6.138 1.00 1.00 C ATOM 0 H VAL A 38 30.487 -25.947 -8.970 1.00 1.00 H new ATOM 0 HA VAL A 38 27.654 -25.492 -8.232 1.00 1.00 H new ATOM 0 HB VAL A 38 30.273 -24.617 -6.927 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.811 -23.811 -5.094 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.449 -22.968 -6.619 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.374 -24.263 -6.042 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.575 -26.186 -5.130 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.142 -26.638 -6.083 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.770 -27.037 -6.681 1.00 1.00 H new ATOM 562 N PHE A 39 29.194 -23.742 -10.218 1.00 1.00 N ATOM 563 CA PHE A 39 29.244 -22.506 -10.994 1.00 1.00 C ATOM 564 C PHE A 39 28.486 -22.656 -12.310 1.00 1.00 C ATOM 565 O PHE A 39 28.012 -21.671 -12.875 1.00 1.00 O ATOM 566 CB PHE A 39 30.699 -22.131 -11.283 1.00 1.00 C ATOM 567 CG PHE A 39 30.739 -20.910 -12.168 1.00 1.00 C ATOM 568 CD1 PHE A 39 30.541 -19.638 -11.617 1.00 1.00 C ATOM 569 CD2 PHE A 39 30.975 -21.047 -13.541 1.00 1.00 C ATOM 570 CE1 PHE A 39 30.579 -18.504 -12.438 1.00 1.00 C ATOM 571 CE2 PHE A 39 31.013 -19.914 -14.363 1.00 1.00 C ATOM 572 CZ PHE A 39 30.816 -18.643 -13.811 1.00 1.00 C ATOM 0 H PHE A 39 29.588 -24.555 -10.691 1.00 1.00 H new ATOM 0 HA PHE A 39 28.771 -21.718 -10.408 1.00 1.00 H new ATOM 0 HB2 PHE A 39 31.227 -21.934 -10.350 1.00 1.00 H new ATOM 0 HB3 PHE A 39 31.210 -22.962 -11.769 1.00 1.00 H new ATOM 0 HD1 PHE A 39 30.359 -19.531 -10.558 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.128 -22.028 -13.967 1.00 1.00 H new ATOM 0 HE1 PHE A 39 30.426 -17.523 -12.013 1.00 1.00 H new ATOM 0 HE2 PHE A 39 31.194 -20.021 -15.422 1.00 1.00 H new ATOM 0 HZ PHE A 39 30.847 -17.769 -14.445 1.00 1.00 H new ATOM 582 N LEU A 40 28.378 -23.893 -12.793 1.00 1.00 N ATOM 583 CA LEU A 40 27.677 -24.156 -14.047 1.00 1.00 C ATOM 584 C LEU A 40 26.364 -24.886 -13.789 1.00 1.00 C ATOM 585 O LEU A 40 25.619 -25.191 -14.721 1.00 1.00 O ATOM 586 CB LEU A 40 28.558 -25.000 -14.969 1.00 1.00 C ATOM 587 CG LEU A 40 28.823 -26.359 -14.320 1.00 1.00 C ATOM 588 CD1 LEU A 40 27.983 -27.432 -15.014 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.307 -26.709 -14.457 1.00 1.00 C ATOM 0 H LEU A 40 28.763 -24.721 -12.339 1.00 1.00 H new ATOM 0 HA LEU A 40 27.458 -23.201 -14.524 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.068 -25.135 -15.933 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.500 -24.486 -15.159 1.00 1.00 H new ATOM 0 HG LEU A 40 28.554 -26.314 -13.265 1.00 1.00 H new ATOM 0 HD11 LEU A 40 28.173 -28.400 -14.550 1.00 1.00 H new ATOM 0 HD12 LEU A 40 26.926 -27.185 -14.918 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.250 -27.477 -16.070 1.00 1.00 H new ATOM 0 HD21 LEU A 40 30.497 -27.678 -13.995 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.575 -26.752 -15.513 1.00 1.00 H new ATOM 0 HD23 LEU A 40 30.908 -25.947 -13.961 1.00 1.00 H new ATOM 601 N LEU A 41 26.089 -25.157 -12.520 1.00 1.00 N ATOM 602 CA LEU A 41 24.863 -25.846 -12.139 1.00 1.00 C ATOM 603 C LEU A 41 24.186 -25.090 -11.001 1.00 1.00 C ATOM 604 O LEU A 41 22.962 -24.981 -10.953 1.00 1.00 O ATOM 605 CB LEU A 41 25.197 -27.300 -11.742 1.00 1.00 C ATOM 606 CG LEU A 41 24.460 -27.743 -10.465 1.00 1.00 C ATOM 607 CD1 LEU A 41 22.943 -27.645 -10.663 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.825 -29.199 -10.169 1.00 1.00 C ATOM 0 H LEU A 41 26.697 -24.911 -11.739 1.00 1.00 H new ATOM 0 HA LEU A 41 24.169 -25.876 -12.979 1.00 1.00 H new ATOM 0 HB2 LEU A 41 24.932 -27.968 -12.562 1.00 1.00 H new ATOM 0 HB3 LEU A 41 26.272 -27.394 -11.589 1.00 1.00 H new ATOM 0 HG LEU A 41 24.754 -27.095 -9.639 1.00 1.00 H new ATOM 0 HD11 LEU A 41 22.436 -27.962 -9.752 1.00 1.00 H new ATOM 0 HD12 LEU A 41 22.672 -26.614 -10.890 1.00 1.00 H new ATOM 0 HD13 LEU A 41 22.641 -28.290 -11.489 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.310 -29.527 -9.266 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.524 -29.827 -11.007 1.00 1.00 H new ATOM 0 HD23 LEU A 41 25.902 -29.282 -10.022 1.00 1.00 H new ATOM 620 N GLY A 42 24.997 -24.556 -10.095 1.00 1.00 N ATOM 621 CA GLY A 42 24.474 -23.800 -8.967 1.00 1.00 C ATOM 622 C GLY A 42 24.460 -22.305 -9.271 1.00 1.00 C ATOM 623 O GLY A 42 23.947 -21.510 -8.483 1.00 1.00 O ATOM 0 H GLY A 42 26.014 -24.633 -10.120 1.00 1.00 H new ATOM 0 HA2 GLY A 42 23.464 -24.137 -8.736 1.00 1.00 H new ATOM 0 HA3 GLY A 42 25.084 -23.990 -8.083 1.00 1.00 H new ATOM 627 N THR A 43 25.025 -21.927 -10.418 1.00 1.00 N ATOM 628 CA THR A 43 25.064 -20.520 -10.806 1.00 1.00 C ATOM 629 C THR A 43 24.727 -20.359 -12.284 1.00 1.00 C ATOM 630 O THR A 43 25.167 -19.407 -12.930 1.00 1.00 O ATOM 631 CB THR A 43 26.452 -19.937 -10.528 1.00 1.00 C ATOM 632 OG1 THR A 43 27.009 -20.570 -9.384 1.00 1.00 O ATOM 633 CG2 THR A 43 26.336 -18.434 -10.276 1.00 1.00 C ATOM 0 H THR A 43 25.456 -22.567 -11.085 1.00 1.00 H new ATOM 0 HA THR A 43 24.321 -19.982 -10.217 1.00 1.00 H new ATOM 0 HB THR A 43 27.097 -20.109 -11.389 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.821 -20.095 -9.110 1.00 1.00 H new ATOM 0 HG21 THR A 43 27.325 -18.021 -10.078 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.909 -17.950 -11.154 1.00 1.00 H new ATOM 0 HG23 THR A 43 25.691 -18.258 -9.415 1.00 1.00 H new ATOM 641 N THR A 44 23.943 -21.293 -12.811 1.00 1.00 N ATOM 642 CA THR A 44 23.548 -21.244 -14.214 1.00 1.00 C ATOM 643 C THR A 44 22.069 -21.581 -14.361 1.00 1.00 C ATOM 644 O THR A 44 21.308 -20.831 -14.975 1.00 1.00 O ATOM 645 CB THR A 44 24.383 -22.233 -15.028 1.00 1.00 C ATOM 646 OG1 THR A 44 25.716 -21.752 -15.132 1.00 1.00 O ATOM 647 CG2 THR A 44 23.782 -22.381 -16.426 1.00 1.00 C ATOM 0 H THR A 44 23.570 -22.088 -12.292 1.00 1.00 H new ATOM 0 HA THR A 44 23.720 -20.234 -14.587 1.00 1.00 H new ATOM 0 HB THR A 44 24.384 -23.203 -14.531 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.163 -22.187 -15.888 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.378 -23.086 -17.005 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.760 -22.750 -16.345 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.779 -21.412 -16.925 1.00 1.00 H new ATOM 655 N GLY A 45 21.665 -22.711 -13.791 1.00 1.00 N ATOM 656 CA GLY A 45 20.273 -23.137 -13.861 1.00 1.00 C ATOM 657 C GLY A 45 19.512 -22.698 -12.616 1.00 1.00 C ATOM 658 O GLY A 45 18.292 -22.843 -12.537 1.00 1.00 O ATOM 0 H GLY A 45 22.278 -23.345 -13.278 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.802 -22.714 -14.749 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.224 -24.221 -13.960 1.00 1.00 H new ATOM 662 N ASN A 46 20.242 -22.159 -11.643 1.00 1.00 N ATOM 663 CA ASN A 46 19.627 -21.700 -10.403 1.00 1.00 C ATOM 664 C ASN A 46 19.071 -20.290 -10.571 1.00 1.00 C ATOM 665 O ASN A 46 17.907 -20.031 -10.267 1.00 1.00 O ATOM 666 CB ASN A 46 20.659 -21.715 -9.273 1.00 1.00 C ATOM 667 CG ASN A 46 20.865 -20.304 -8.735 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.006 -19.775 -8.029 1.00 1.00 O ATOM 669 ND2 ASN A 46 21.961 -19.659 -9.029 1.00 1.00 N ATOM 0 H ASN A 46 21.253 -22.030 -11.689 1.00 1.00 H new ATOM 0 HA ASN A 46 18.807 -22.373 -10.154 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.323 -22.373 -8.472 1.00 1.00 H new ATOM 0 HB3 ASN A 46 21.605 -22.115 -9.639 1.00 1.00 H new ATOM 0 HD21 ASN A 46 22.108 -18.714 -8.674 1.00 1.00 H new ATOM 0 HD22 ASN A 46 22.671 -20.100 -9.614 1.00 1.00 H new ATOM 676 N GLY A 47 19.910 -19.381 -11.057 1.00 1.00 N ATOM 677 CA GLY A 47 19.490 -17.999 -11.261 1.00 1.00 C ATOM 678 C GLY A 47 18.481 -17.900 -12.399 1.00 1.00 C ATOM 679 O GLY A 47 17.431 -17.274 -12.257 1.00 1.00 O ATOM 0 H GLY A 47 20.878 -19.574 -11.315 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.049 -17.609 -10.344 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.359 -17.380 -11.485 1.00 1.00 H new ATOM 683 N LEU A 48 18.807 -18.522 -13.528 1.00 1.00 N ATOM 684 CA LEU A 48 17.919 -18.498 -14.684 1.00 1.00 C ATOM 685 C LEU A 48 16.527 -18.986 -14.295 1.00 1.00 C ATOM 686 O LEU A 48 15.525 -18.340 -14.601 1.00 1.00 O ATOM 687 CB LEU A 48 18.488 -19.385 -15.797 1.00 1.00 C ATOM 688 CG LEU A 48 17.633 -19.258 -17.066 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.694 -17.825 -17.604 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.168 -20.218 -18.132 1.00 1.00 C ATOM 0 H LEU A 48 19.672 -19.044 -13.666 1.00 1.00 H new ATOM 0 HA LEU A 48 17.843 -17.472 -15.045 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.517 -19.096 -16.012 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.511 -20.424 -15.468 1.00 1.00 H new ATOM 0 HG LEU A 48 16.599 -19.505 -16.825 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.084 -17.748 -18.504 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.315 -17.136 -16.849 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.726 -17.570 -17.843 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.564 -20.132 -19.035 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.203 -19.966 -18.362 1.00 1.00 H new ATOM 0 HD23 LEU A 48 18.118 -21.241 -17.759 1.00 1.00 H new ATOM 702 N VAL A 49 16.474 -20.128 -13.618 1.00 1.00 N ATOM 703 CA VAL A 49 15.199 -20.691 -13.191 1.00 1.00 C ATOM 704 C VAL A 49 14.489 -19.738 -12.235 1.00 1.00 C ATOM 705 O VAL A 49 13.469 -19.142 -12.581 1.00 1.00 O ATOM 706 CB VAL A 49 15.427 -22.036 -12.501 1.00 1.00 C ATOM 707 CG1 VAL A 49 14.149 -22.460 -11.774 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.791 -23.090 -13.548 1.00 1.00 C ATOM 0 H VAL A 49 17.292 -20.678 -13.355 1.00 1.00 H new ATOM 0 HA VAL A 49 14.573 -20.838 -14.071 1.00 1.00 H new ATOM 0 HB VAL A 49 16.240 -21.942 -11.781 1.00 1.00 H new ATOM 0 HG11 VAL A 49 14.311 -23.419 -11.282 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.888 -21.709 -11.028 1.00 1.00 H new ATOM 0 HG13 VAL A 49 13.335 -22.554 -12.493 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.954 -24.049 -13.057 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.978 -23.184 -14.268 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.701 -22.789 -14.066 1.00 1.00 H new ATOM 718 N LEU A 50 15.036 -19.599 -11.032 1.00 1.00 N ATOM 719 CA LEU A 50 14.446 -18.713 -10.034 1.00 1.00 C ATOM 720 C LEU A 50 14.097 -17.365 -10.657 1.00 1.00 C ATOM 721 O LEU A 50 13.243 -16.639 -10.149 1.00 1.00 O ATOM 722 CB LEU A 50 15.426 -18.503 -8.877 1.00 1.00 C ATOM 723 CG LEU A 50 15.702 -19.839 -8.176 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.769 -19.637 -7.099 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.418 -20.366 -7.525 1.00 1.00 C ATOM 0 H LEU A 50 15.880 -20.084 -10.726 1.00 1.00 H new ATOM 0 HA LEU A 50 13.534 -19.176 -9.658 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.358 -18.080 -9.251 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.014 -17.788 -8.165 1.00 1.00 H new ATOM 0 HG LEU A 50 16.053 -20.562 -8.913 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.966 -20.586 -6.600 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.687 -19.272 -7.560 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.415 -18.909 -6.369 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.624 -21.315 -7.030 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.059 -19.644 -6.791 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.656 -20.514 -8.290 1.00 1.00 H new ATOM 737 N TRP A 51 14.766 -17.037 -11.757 1.00 1.00 N ATOM 738 CA TRP A 51 14.519 -15.772 -12.440 1.00 1.00 C ATOM 739 C TRP A 51 13.344 -15.902 -13.404 1.00 1.00 C ATOM 740 O TRP A 51 12.464 -15.043 -13.444 1.00 1.00 O ATOM 741 CB TRP A 51 15.769 -15.343 -13.209 1.00 1.00 C ATOM 742 CG TRP A 51 15.447 -14.149 -14.049 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.577 -12.861 -13.651 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.942 -14.106 -15.415 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.185 -12.032 -14.686 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.784 -12.751 -15.795 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.609 -15.100 -16.352 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.312 -12.397 -17.059 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.133 -14.746 -17.626 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.985 -13.398 -17.978 1.00 1.00 C ATOM 0 H TRP A 51 15.478 -17.624 -12.192 1.00 1.00 H new ATOM 0 HA TRP A 51 14.276 -15.018 -11.692 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.574 -15.106 -12.514 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.121 -16.160 -13.838 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.929 -12.535 -12.684 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.191 -11.013 -14.636 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.720 -16.142 -16.091 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.200 -11.356 -17.326 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.880 -15.518 -18.338 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.619 -13.133 -18.959 1.00 1.00 H new ATOM 761 N THR A 52 13.337 -16.982 -14.178 1.00 1.00 N ATOM 762 CA THR A 52 12.265 -17.214 -15.138 1.00 1.00 C ATOM 763 C THR A 52 10.966 -17.557 -14.415 1.00 1.00 C ATOM 764 O THR A 52 9.901 -17.042 -14.753 1.00 1.00 O ATOM 765 CB THR A 52 12.647 -18.358 -16.080 1.00 1.00 C ATOM 766 OG1 THR A 52 13.477 -17.858 -17.118 1.00 1.00 O ATOM 767 CG2 THR A 52 11.384 -18.971 -16.688 1.00 1.00 C ATOM 0 H THR A 52 14.056 -17.705 -14.160 1.00 1.00 H new ATOM 0 HA THR A 52 12.115 -16.303 -15.717 1.00 1.00 H new ATOM 0 HB THR A 52 13.184 -19.123 -15.519 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.582 -16.889 -17.015 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.661 -19.785 -17.358 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.747 -19.357 -15.892 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.843 -18.208 -17.248 1.00 1.00 H new ATOM 775 N VAL A 53 11.064 -18.432 -13.420 1.00 1.00 N ATOM 776 CA VAL A 53 9.891 -18.840 -12.655 1.00 1.00 C ATOM 777 C VAL A 53 9.227 -17.632 -12.003 1.00 1.00 C ATOM 778 O VAL A 53 8.000 -17.544 -11.943 1.00 1.00 O ATOM 779 CB VAL A 53 10.294 -19.848 -11.579 1.00 1.00 C ATOM 780 CG1 VAL A 53 9.166 -19.981 -10.554 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.556 -21.209 -12.227 1.00 1.00 C ATOM 0 H VAL A 53 11.937 -18.870 -13.126 1.00 1.00 H new ATOM 0 HA VAL A 53 9.179 -19.304 -13.338 1.00 1.00 H new ATOM 0 HB VAL A 53 11.199 -19.502 -11.080 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.454 -20.700 -9.787 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.979 -19.012 -10.091 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.260 -20.326 -11.053 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.843 -21.928 -11.460 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.651 -21.554 -12.727 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.360 -21.116 -12.957 1.00 1.00 H new ATOM 791 N PHE A 54 10.044 -16.706 -11.516 1.00 1.00 N ATOM 792 CA PHE A 54 9.523 -15.509 -10.870 1.00 1.00 C ATOM 793 C PHE A 54 8.784 -14.634 -11.878 1.00 1.00 C ATOM 794 O PHE A 54 8.037 -13.731 -11.498 1.00 1.00 O ATOM 795 CB PHE A 54 10.670 -14.712 -10.245 1.00 1.00 C ATOM 796 CG PHE A 54 10.803 -15.080 -8.787 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.788 -16.426 -8.401 1.00 1.00 C ATOM 798 CD2 PHE A 54 10.942 -14.076 -7.821 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.912 -16.768 -7.049 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.065 -14.417 -6.469 1.00 1.00 C ATOM 801 CZ PHE A 54 11.051 -15.763 -6.082 1.00 1.00 C ATOM 0 H PHE A 54 11.062 -16.760 -11.556 1.00 1.00 H new ATOM 0 HA PHE A 54 8.825 -15.814 -10.090 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.602 -14.922 -10.770 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.481 -13.643 -10.346 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.681 -17.200 -9.146 1.00 1.00 H new ATOM 0 HD2 PHE A 54 10.954 -13.038 -8.119 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.901 -17.806 -6.751 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.171 -13.642 -5.724 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.147 -16.026 -5.039 1.00 1.00 H new ATOM 811 N ARG A 55 9.003 -14.904 -13.162 1.00 1.00 N ATOM 812 CA ARG A 55 8.357 -14.133 -14.220 1.00 1.00 C ATOM 813 C ARG A 55 7.302 -14.966 -14.941 1.00 1.00 C ATOM 814 O ARG A 55 6.649 -14.483 -15.866 1.00 1.00 O ATOM 815 CB ARG A 55 9.407 -13.653 -15.227 1.00 1.00 C ATOM 816 CG ARG A 55 9.957 -12.291 -14.789 1.00 1.00 C ATOM 817 CD ARG A 55 11.395 -12.137 -15.284 1.00 1.00 C ATOM 818 NE ARG A 55 12.322 -12.688 -14.304 1.00 1.00 N ATOM 819 CZ ARG A 55 12.491 -12.113 -13.118 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.829 -11.030 -12.818 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.319 -12.632 -12.252 1.00 1.00 N ATOM 0 H ARG A 55 9.619 -15.646 -13.494 1.00 1.00 H new ATOM 0 HA ARG A 55 7.865 -13.275 -13.763 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.218 -14.378 -15.296 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.964 -13.575 -16.220 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.336 -11.490 -15.190 1.00 1.00 H new ATOM 0 HG3 ARG A 55 9.924 -12.206 -13.703 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.516 -12.648 -16.239 1.00 1.00 H new ATOM 0 HD3 ARG A 55 11.618 -11.084 -15.456 1.00 1.00 H new ATOM 0 HE ARG A 55 12.851 -13.530 -14.532 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.182 -10.624 -13.494 1.00 1.00 H new ATOM 0 HH12 ARG A 55 11.959 -10.589 -11.908 1.00 1.00 H new ATOM 0 HH21 ARG A 55 13.837 -13.479 -12.486 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.448 -12.190 -11.342 1.00 1.00 H new ATOM 835 N LYS A 56 7.135 -16.217 -14.511 1.00 1.00 N ATOM 836 CA LYS A 56 6.148 -17.102 -15.123 1.00 1.00 C ATOM 837 C LYS A 56 5.035 -17.422 -14.130 1.00 1.00 C ATOM 838 O LYS A 56 3.893 -17.665 -14.519 1.00 1.00 O ATOM 839 CB LYS A 56 6.837 -18.389 -15.612 1.00 1.00 C ATOM 840 CG LYS A 56 6.506 -19.579 -14.697 1.00 1.00 C ATOM 841 CD LYS A 56 7.365 -20.783 -15.094 1.00 1.00 C ATOM 842 CE LYS A 56 6.456 -21.954 -15.476 1.00 1.00 C ATOM 843 NZ LYS A 56 5.677 -21.601 -16.696 1.00 1.00 N ATOM 0 H LYS A 56 7.666 -16.636 -13.748 1.00 1.00 H new ATOM 0 HA LYS A 56 5.699 -16.601 -15.981 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.519 -18.611 -16.631 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.916 -18.238 -15.641 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.692 -19.314 -13.656 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.449 -19.831 -14.778 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.011 -20.522 -15.932 1.00 1.00 H new ATOM 0 HD3 LYS A 56 8.015 -21.068 -14.267 1.00 1.00 H new ATOM 0 HE2 LYS A 56 7.053 -22.847 -15.659 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.779 -22.186 -14.654 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.431 -22.469 -17.214 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 4.806 -21.103 -16.420 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 6.250 -20.984 -17.307 1.00 1.00 H new ATOM 857 N LYS A 57 5.378 -17.419 -12.846 1.00 1.00 N ATOM 858 CA LYS A 57 4.400 -17.710 -11.803 1.00 1.00 C ATOM 859 C LYS A 57 3.867 -16.417 -11.197 1.00 1.00 C ATOM 860 O LYS A 57 2.728 -16.360 -10.734 1.00 1.00 O ATOM 861 CB LYS A 57 5.042 -18.567 -10.709 1.00 1.00 C ATOM 862 CG LYS A 57 4.013 -18.846 -9.606 1.00 1.00 C ATOM 863 CD LYS A 57 4.246 -17.917 -8.406 1.00 1.00 C ATOM 864 CE LYS A 57 5.291 -18.532 -7.470 1.00 1.00 C ATOM 865 NZ LYS A 57 6.322 -19.254 -8.268 1.00 1.00 N ATOM 0 H LYS A 57 6.318 -17.220 -12.504 1.00 1.00 H new ATOM 0 HA LYS A 57 3.570 -18.258 -12.249 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.401 -19.505 -11.132 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.908 -18.053 -10.291 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.005 -18.701 -9.995 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.085 -19.886 -9.288 1.00 1.00 H new ATOM 0 HD2 LYS A 57 4.584 -16.940 -8.751 1.00 1.00 H new ATOM 0 HD3 LYS A 57 3.311 -17.760 -7.869 1.00 1.00 H new ATOM 0 HE2 LYS A 57 5.762 -17.751 -6.873 1.00 1.00 H new ATOM 0 HE3 LYS A 57 4.810 -19.219 -6.774 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 7.029 -19.669 -7.628 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 5.868 -20.010 -8.819 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 6.790 -18.587 -8.915 1.00 1.00 H new ATOM 879 N GLY A 58 4.699 -15.380 -11.201 1.00 1.00 N ATOM 880 CA GLY A 58 4.300 -14.091 -10.647 1.00 1.00 C ATOM 881 C GLY A 58 3.672 -13.207 -11.717 1.00 1.00 C ATOM 882 O GLY A 58 2.721 -12.474 -11.448 1.00 1.00 O ATOM 0 H GLY A 58 5.646 -15.406 -11.578 1.00 1.00 H new ATOM 0 HA2 GLY A 58 3.590 -14.245 -9.834 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.169 -13.590 -10.220 1.00 1.00 H new ATOM 886 N HIS A 59 4.210 -13.277 -12.929 1.00 1.00 N ATOM 887 CA HIS A 59 3.694 -12.473 -14.025 1.00 1.00 C ATOM 888 C HIS A 59 2.361 -13.028 -14.517 1.00 1.00 C ATOM 889 O HIS A 59 1.562 -12.310 -15.118 1.00 1.00 O ATOM 890 CB HIS A 59 4.701 -12.453 -15.176 1.00 1.00 C ATOM 891 CG HIS A 59 4.662 -11.113 -15.856 1.00 1.00 C ATOM 892 ND1 HIS A 59 5.730 -10.631 -16.595 1.00 1.00 N ATOM 893 CD2 HIS A 59 3.693 -10.141 -15.920 1.00 1.00 C ATOM 894 CE1 HIS A 59 5.384 -9.419 -17.068 1.00 1.00 C ATOM 895 NE2 HIS A 59 4.152 -9.073 -16.685 1.00 1.00 N ATOM 0 H HIS A 59 4.997 -13.878 -13.174 1.00 1.00 H new ATOM 0 HA HIS A 59 3.537 -11.457 -13.664 1.00 1.00 H new ATOM 0 HB2 HIS A 59 5.704 -12.652 -14.799 1.00 1.00 H new ATOM 0 HB3 HIS A 59 4.467 -13.242 -15.891 1.00 1.00 H new ATOM 0 HD2 HIS A 59 2.723 -10.197 -15.448 1.00 1.00 H new ATOM 0 HE1 HIS A 59 6.024 -8.802 -17.682 1.00 1.00 H new ATOM 0 HE2 HIS A 59 3.654 -8.211 -16.906 1.00 1.00 H new