USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 ASN : amide:sc= -0.14 X(o=-0.14,f=-0.018) USER MOD Single : A 16 GLN : amide:sc= -0.675 K(o=-0.67,f=-4.3!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 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 -88:sc= 0.116 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 -178:sc= 0 (180deg=-0.000482) USER MOD Single : A 43 THR OG1 : rot 78:sc= 0.949 USER MOD Single : A 44 THR OG1 : rot 175:sc= -0.512 USER MOD Single : A 46 ASN : amide:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 52 THR OG1 : rot -21:sc= 0.427 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 146:sc= -0.255 (180deg=-1.03) USER MOD Single : A 59 HIS : no HD1:sc= -0.577 K(o=-0.58,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 42.581 -11.470 15.711 1.00 1.00 N ATOM 165 CA GLY A 12 42.185 -12.845 15.993 1.00 1.00 C ATOM 166 C GLY A 12 41.234 -13.366 14.923 1.00 1.00 C ATOM 167 O GLY A 12 40.409 -14.243 15.186 1.00 1.00 O ATOM 0 HA2 GLY A 12 43.069 -13.480 16.040 1.00 1.00 H new ATOM 0 HA3 GLY A 12 41.704 -12.896 16.970 1.00 1.00 H new ATOM 171 N ALA A 13 41.358 -12.821 13.717 1.00 1.00 N ATOM 172 CA ALA A 13 40.509 -13.232 12.603 1.00 1.00 C ATOM 173 C ALA A 13 41.357 -13.599 11.389 1.00 1.00 C ATOM 174 O ALA A 13 40.950 -14.414 10.560 1.00 1.00 O ATOM 175 CB ALA A 13 39.549 -12.100 12.233 1.00 1.00 C ATOM 0 H ALA A 13 42.036 -12.095 13.486 1.00 1.00 H new ATOM 0 HA ALA A 13 39.937 -14.108 12.911 1.00 1.00 H new ATOM 0 HB1 ALA A 13 38.919 -12.415 11.401 1.00 1.00 H new ATOM 0 HB2 ALA A 13 38.922 -11.859 13.092 1.00 1.00 H new ATOM 0 HB3 ALA A 13 40.121 -11.219 11.942 1.00 1.00 H new ATOM 181 N ASP A 14 42.536 -12.994 11.290 1.00 1.00 N ATOM 182 CA ASP A 14 43.431 -13.266 10.172 1.00 1.00 C ATOM 183 C ASP A 14 44.468 -14.316 10.558 1.00 1.00 C ATOM 184 O ASP A 14 44.944 -15.071 9.711 1.00 1.00 O ATOM 185 CB ASP A 14 44.140 -11.978 9.746 1.00 1.00 C ATOM 186 CG ASP A 14 43.129 -10.844 9.622 1.00 1.00 C ATOM 187 OD1 ASP A 14 42.791 -10.263 10.640 1.00 1.00 O ATOM 188 OD2 ASP A 14 42.708 -10.572 8.510 1.00 1.00 O ATOM 0 H ASP A 14 42.892 -12.317 11.965 1.00 1.00 H new ATOM 0 HA ASP A 14 42.838 -13.647 9.341 1.00 1.00 H new ATOM 0 HB2 ASP A 14 44.906 -11.716 10.476 1.00 1.00 H new ATOM 0 HB3 ASP A 14 44.647 -12.130 8.793 1.00 1.00 H new ATOM 193 N ASN A 15 44.812 -14.358 11.841 1.00 1.00 N ATOM 194 CA ASN A 15 45.793 -15.321 12.327 1.00 1.00 C ATOM 195 C ASN A 15 45.474 -16.718 11.808 1.00 1.00 C ATOM 196 O ASN A 15 46.369 -17.544 11.630 1.00 1.00 O ATOM 197 CB ASN A 15 45.801 -15.331 13.857 1.00 1.00 C ATOM 198 CG ASN A 15 46.577 -16.542 14.366 1.00 1.00 C ATOM 199 OD1 ASN A 15 47.801 -16.496 14.474 1.00 1.00 O ATOM 200 ND2 ASN A 15 45.931 -17.631 14.686 1.00 1.00 N ATOM 0 H ASN A 15 44.429 -13.742 12.558 1.00 1.00 H new ATOM 0 HA ASN A 15 46.777 -15.026 11.961 1.00 1.00 H new ATOM 0 HB2 ASN A 15 46.255 -14.414 14.233 1.00 1.00 H new ATOM 0 HB3 ASN A 15 44.779 -15.359 14.234 1.00 1.00 H new ATOM 0 HD21 ASN A 15 46.442 -18.446 15.026 1.00 1.00 H new ATOM 0 HD22 ASN A 15 44.916 -17.667 14.596 1.00 1.00 H new ATOM 207 N GLN A 16 44.193 -16.977 11.569 1.00 1.00 N ATOM 208 CA GLN A 16 43.767 -18.280 11.071 1.00 1.00 C ATOM 209 C GLN A 16 43.999 -18.380 9.566 1.00 1.00 C ATOM 210 O GLN A 16 44.247 -19.463 9.037 1.00 1.00 O ATOM 211 CB GLN A 16 42.284 -18.497 11.376 1.00 1.00 C ATOM 212 CG GLN A 16 41.457 -17.402 10.699 1.00 1.00 C ATOM 213 CD GLN A 16 40.732 -17.973 9.484 1.00 1.00 C ATOM 214 OE1 GLN A 16 41.281 -18.812 8.771 1.00 1.00 O ATOM 215 NE2 GLN A 16 39.525 -17.565 9.206 1.00 1.00 N ATOM 0 H GLN A 16 43.436 -16.308 11.711 1.00 1.00 H new ATOM 0 HA GLN A 16 44.356 -19.049 11.570 1.00 1.00 H new ATOM 0 HB2 GLN A 16 41.969 -19.478 11.020 1.00 1.00 H new ATOM 0 HB3 GLN A 16 42.117 -18.480 12.453 1.00 1.00 H new ATOM 0 HG2 GLN A 16 40.734 -16.992 11.404 1.00 1.00 H new ATOM 0 HG3 GLN A 16 42.106 -16.581 10.393 1.00 1.00 H new ATOM 0 HE21 GLN A 16 39.073 -16.869 9.799 1.00 1.00 H new ATOM 0 HE22 GLN A 16 39.033 -17.942 8.396 1.00 1.00 H new ATOM 224 N SER A 17 43.915 -17.243 8.883 1.00 1.00 N ATOM 225 CA SER A 17 44.118 -17.214 7.440 1.00 1.00 C ATOM 226 C SER A 17 45.584 -17.463 7.099 1.00 1.00 C ATOM 227 O SER A 17 45.905 -18.344 6.302 1.00 1.00 O ATOM 228 CB SER A 17 43.684 -15.860 6.879 1.00 1.00 C ATOM 229 OG SER A 17 43.855 -15.861 5.467 1.00 1.00 O ATOM 0 H SER A 17 43.709 -16.336 9.302 1.00 1.00 H new ATOM 0 HA SER A 17 43.514 -18.003 6.991 1.00 1.00 H new ATOM 0 HB2 SER A 17 42.641 -15.666 7.131 1.00 1.00 H new ATOM 0 HB3 SER A 17 44.274 -15.061 7.328 1.00 1.00 H new ATOM 0 HG SER A 17 43.576 -14.995 5.103 1.00 1.00 H new ATOM 235 N GLU A 18 46.468 -16.681 7.710 1.00 1.00 N ATOM 236 CA GLU A 18 47.898 -16.825 7.463 1.00 1.00 C ATOM 237 C GLU A 18 48.312 -18.291 7.552 1.00 1.00 C ATOM 238 O GLU A 18 49.400 -18.666 7.116 1.00 1.00 O ATOM 239 CB GLU A 18 48.690 -16.007 8.485 1.00 1.00 C ATOM 240 CG GLU A 18 48.125 -14.587 8.550 1.00 1.00 C ATOM 241 CD GLU A 18 49.056 -13.691 9.359 1.00 1.00 C ATOM 242 OE1 GLU A 18 49.909 -14.225 10.048 1.00 1.00 O ATOM 243 OE2 GLU A 18 48.903 -12.484 9.277 1.00 1.00 O ATOM 0 H GLU A 18 46.222 -15.947 8.374 1.00 1.00 H new ATOM 0 HA GLU A 18 48.113 -16.458 6.459 1.00 1.00 H new ATOM 0 HB2 GLU A 18 48.633 -16.478 9.466 1.00 1.00 H new ATOM 0 HB3 GLU A 18 49.743 -15.978 8.206 1.00 1.00 H new ATOM 0 HG2 GLU A 18 48.007 -14.187 7.543 1.00 1.00 H new ATOM 0 HG3 GLU A 18 47.135 -14.601 9.005 1.00 1.00 H new ATOM 250 N CYS A 19 47.436 -19.114 8.120 1.00 1.00 N ATOM 251 CA CYS A 19 47.721 -20.537 8.261 1.00 1.00 C ATOM 252 C CYS A 19 47.269 -21.300 7.020 1.00 1.00 C ATOM 253 O CYS A 19 47.880 -22.297 6.636 1.00 1.00 O ATOM 254 CB CYS A 19 47.005 -21.094 9.493 1.00 1.00 C ATOM 255 SG CYS A 19 48.076 -22.295 10.323 1.00 1.00 S ATOM 0 H CYS A 19 46.530 -18.823 8.487 1.00 1.00 H new ATOM 0 HA CYS A 19 48.797 -20.662 8.379 1.00 1.00 H new ATOM 0 HB2 CYS A 19 46.751 -20.284 10.177 1.00 1.00 H new ATOM 0 HB3 CYS A 19 46.069 -21.568 9.199 1.00 1.00 H new ATOM 0 HG CYS A 19 47.468 -22.767 11.371 1.00 1.00 H new ATOM 261 N GLU A 20 46.196 -20.823 6.397 1.00 1.00 N ATOM 262 CA GLU A 20 45.671 -21.469 5.200 1.00 1.00 C ATOM 263 C GLU A 20 46.274 -20.843 3.946 1.00 1.00 C ATOM 264 O GLU A 20 46.463 -21.517 2.934 1.00 1.00 O ATOM 265 CB GLU A 20 44.148 -21.333 5.159 1.00 1.00 C ATOM 266 CG GLU A 20 43.542 -21.985 6.403 1.00 1.00 C ATOM 267 CD GLU A 20 42.795 -23.256 6.015 1.00 1.00 C ATOM 268 OE1 GLU A 20 43.394 -24.099 5.369 1.00 1.00 O ATOM 269 OE2 GLU A 20 41.633 -23.367 6.370 1.00 1.00 O ATOM 0 H GLU A 20 45.677 -19.998 6.698 1.00 1.00 H new ATOM 0 HA GLU A 20 45.940 -22.525 5.231 1.00 1.00 H new ATOM 0 HB2 GLU A 20 43.868 -20.281 5.114 1.00 1.00 H new ATOM 0 HB3 GLU A 20 43.754 -21.806 4.259 1.00 1.00 H new ATOM 0 HG2 GLU A 20 44.329 -22.220 7.120 1.00 1.00 H new ATOM 0 HG3 GLU A 20 42.862 -21.289 6.893 1.00 1.00 H new ATOM 276 N TYR A 21 46.573 -19.551 4.021 1.00 1.00 N ATOM 277 CA TYR A 21 47.155 -18.844 2.885 1.00 1.00 C ATOM 278 C TYR A 21 48.397 -19.571 2.381 1.00 1.00 C ATOM 279 O TYR A 21 48.693 -19.559 1.186 1.00 1.00 O ATOM 280 CB TYR A 21 47.525 -17.417 3.293 1.00 1.00 C ATOM 281 CG TYR A 21 48.304 -16.761 2.177 1.00 1.00 C ATOM 282 CD1 TYR A 21 49.675 -17.007 2.040 1.00 1.00 C ATOM 283 CD2 TYR A 21 47.654 -15.906 1.278 1.00 1.00 C ATOM 284 CE1 TYR A 21 50.396 -16.399 1.006 1.00 1.00 C ATOM 285 CE2 TYR A 21 48.375 -15.299 0.244 1.00 1.00 C ATOM 286 CZ TYR A 21 49.746 -15.545 0.108 1.00 1.00 C ATOM 287 OH TYR A 21 50.457 -14.946 -0.911 1.00 1.00 O ATOM 0 H TYR A 21 46.424 -18.975 4.849 1.00 1.00 H new ATOM 0 HA TYR A 21 46.417 -18.812 2.083 1.00 1.00 H new ATOM 0 HB2 TYR A 21 46.623 -16.843 3.508 1.00 1.00 H new ATOM 0 HB3 TYR A 21 48.119 -17.431 4.207 1.00 1.00 H new ATOM 0 HD1 TYR A 21 50.177 -17.666 2.733 1.00 1.00 H new ATOM 0 HD2 TYR A 21 46.596 -15.715 1.383 1.00 1.00 H new ATOM 0 HE1 TYR A 21 51.454 -16.589 0.901 1.00 1.00 H new ATOM 0 HE2 TYR A 21 47.873 -14.640 -0.449 1.00 1.00 H new ATOM 0 HH TYR A 21 49.855 -14.385 -1.444 1.00 1.00 H new ATOM 297 N THR A 22 49.120 -20.204 3.300 1.00 1.00 N ATOM 298 CA THR A 22 50.329 -20.934 2.937 1.00 1.00 C ATOM 299 C THR A 22 49.975 -22.292 2.338 1.00 1.00 C ATOM 300 O THR A 22 50.794 -22.914 1.662 1.00 1.00 O ATOM 301 CB THR A 22 51.210 -21.133 4.172 1.00 1.00 C ATOM 302 OG1 THR A 22 50.396 -21.130 5.337 1.00 1.00 O ATOM 303 CG2 THR A 22 52.234 -20.000 4.258 1.00 1.00 C ATOM 0 H THR A 22 48.892 -20.226 4.294 1.00 1.00 H new ATOM 0 HA THR A 22 50.873 -20.352 2.193 1.00 1.00 H new ATOM 0 HB THR A 22 51.733 -22.086 4.097 1.00 1.00 H new ATOM 0 HG1 THR A 22 50.286 -20.210 5.657 1.00 1.00 H new ATOM 0 HG21 THR A 22 52.861 -20.142 5.138 1.00 1.00 H new ATOM 0 HG22 THR A 22 52.857 -20.004 3.364 1.00 1.00 H new ATOM 0 HG23 THR A 22 51.714 -19.045 4.334 1.00 1.00 H new ATOM 311 N ASP A 23 48.752 -22.743 2.591 1.00 1.00 N ATOM 312 CA ASP A 23 48.301 -24.029 2.072 1.00 1.00 C ATOM 313 C ASP A 23 47.536 -23.841 0.764 1.00 1.00 C ATOM 314 O ASP A 23 47.895 -24.413 -0.264 1.00 1.00 O ATOM 315 CB ASP A 23 47.399 -24.720 3.096 1.00 1.00 C ATOM 316 CG ASP A 23 48.245 -25.308 4.221 1.00 1.00 C ATOM 317 OD1 ASP A 23 49.165 -24.637 4.658 1.00 1.00 O ATOM 318 OD2 ASP A 23 47.958 -26.422 4.631 1.00 1.00 O ATOM 0 H ASP A 23 48.060 -22.242 3.148 1.00 1.00 H new ATOM 0 HA ASP A 23 49.177 -24.649 1.883 1.00 1.00 H new ATOM 0 HB2 ASP A 23 46.683 -24.006 3.503 1.00 1.00 H new ATOM 0 HB3 ASP A 23 46.823 -25.509 2.612 1.00 1.00 H new ATOM 323 N TRP A 24 46.481 -23.035 0.814 1.00 1.00 N ATOM 324 CA TRP A 24 45.671 -22.778 -0.372 1.00 1.00 C ATOM 325 C TRP A 24 46.561 -22.584 -1.596 1.00 1.00 C ATOM 326 O TRP A 24 46.266 -23.093 -2.677 1.00 1.00 O ATOM 327 CB TRP A 24 44.814 -21.529 -0.159 1.00 1.00 C ATOM 328 CG TRP A 24 44.719 -20.766 -1.440 1.00 1.00 C ATOM 329 CD1 TRP A 24 43.858 -21.040 -2.447 1.00 1.00 C ATOM 330 CD2 TRP A 24 45.494 -19.608 -1.870 1.00 1.00 C ATOM 331 NE1 TRP A 24 44.055 -20.127 -3.466 1.00 1.00 N ATOM 332 CE2 TRP A 24 45.053 -19.224 -3.158 1.00 1.00 C ATOM 333 CE3 TRP A 24 46.526 -18.863 -1.272 1.00 1.00 C ATOM 334 CZ2 TRP A 24 45.616 -18.139 -3.830 1.00 1.00 C ATOM 335 CZ3 TRP A 24 47.095 -17.769 -1.946 1.00 1.00 C ATOM 336 CH2 TRP A 24 46.641 -17.408 -3.222 1.00 1.00 C ATOM 0 H TRP A 24 46.168 -22.552 1.656 1.00 1.00 H new ATOM 0 HA TRP A 24 45.023 -23.638 -0.540 1.00 1.00 H new ATOM 0 HB2 TRP A 24 43.818 -21.812 0.183 1.00 1.00 H new ATOM 0 HB3 TRP A 24 45.252 -20.903 0.618 1.00 1.00 H new ATOM 0 HD1 TRP A 24 43.134 -21.842 -2.454 1.00 1.00 H new ATOM 0 HE1 TRP A 24 43.527 -20.121 -4.339 1.00 1.00 H new ATOM 0 HE3 TRP A 24 46.883 -19.133 -0.289 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 45.263 -17.866 -4.813 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 47.887 -17.203 -1.478 1.00 1.00 H new ATOM 0 HH2 TRP A 24 47.082 -16.566 -3.735 1.00 1.00 H new ATOM 347 N LYS A 25 47.651 -21.845 -1.417 1.00 1.00 N ATOM 348 CA LYS A 25 48.578 -21.590 -2.515 1.00 1.00 C ATOM 349 C LYS A 25 48.969 -22.895 -3.201 1.00 1.00 C ATOM 350 O LYS A 25 49.135 -22.942 -4.419 1.00 1.00 O ATOM 351 CB LYS A 25 49.833 -20.892 -1.987 1.00 1.00 C ATOM 352 CG LYS A 25 50.567 -20.215 -3.146 1.00 1.00 C ATOM 353 CD LYS A 25 51.805 -19.492 -2.615 1.00 1.00 C ATOM 354 CE LYS A 25 52.458 -18.696 -3.746 1.00 1.00 C ATOM 355 NZ LYS A 25 53.660 -17.986 -3.225 1.00 1.00 N ATOM 0 H LYS A 25 47.913 -21.415 -0.530 1.00 1.00 H new ATOM 0 HA LYS A 25 48.083 -20.946 -3.242 1.00 1.00 H new ATOM 0 HB2 LYS A 25 49.561 -20.153 -1.234 1.00 1.00 H new ATOM 0 HB3 LYS A 25 50.487 -21.616 -1.502 1.00 1.00 H new ATOM 0 HG2 LYS A 25 50.858 -20.957 -3.889 1.00 1.00 H new ATOM 0 HG3 LYS A 25 49.905 -19.507 -3.645 1.00 1.00 H new ATOM 0 HD2 LYS A 25 51.527 -18.824 -1.800 1.00 1.00 H new ATOM 0 HD3 LYS A 25 52.514 -20.213 -2.208 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.741 -19.365 -4.559 1.00 1.00 H new ATOM 0 HE3 LYS A 25 51.748 -17.978 -4.157 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 54.104 -17.445 -3.994 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 53.377 -17.337 -2.463 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 54.339 -18.680 -2.853 1.00 1.00 H new ATOM 369 N SER A 26 49.115 -23.953 -2.409 1.00 1.00 N ATOM 370 CA SER A 26 49.488 -25.255 -2.951 1.00 1.00 C ATOM 371 C SER A 26 48.249 -26.111 -3.189 1.00 1.00 C ATOM 372 O SER A 26 48.196 -26.895 -4.137 1.00 1.00 O ATOM 373 CB SER A 26 50.428 -25.973 -1.984 1.00 1.00 C ATOM 374 OG SER A 26 51.204 -26.923 -2.702 1.00 1.00 O ATOM 0 H SER A 26 48.982 -23.935 -1.398 1.00 1.00 H new ATOM 0 HA SER A 26 49.996 -25.099 -3.903 1.00 1.00 H new ATOM 0 HB2 SER A 26 51.080 -25.253 -1.490 1.00 1.00 H new ATOM 0 HB3 SER A 26 49.854 -26.471 -1.203 1.00 1.00 H new ATOM 0 HG SER A 26 51.809 -27.384 -2.085 1.00 1.00 H new ATOM 380 N SER A 27 47.252 -25.956 -2.322 1.00 1.00 N ATOM 381 CA SER A 27 46.017 -26.721 -2.449 1.00 1.00 C ATOM 382 C SER A 27 45.033 -26.002 -3.365 1.00 1.00 C ATOM 383 O SER A 27 43.851 -26.343 -3.412 1.00 1.00 O ATOM 384 CB SER A 27 45.384 -26.922 -1.072 1.00 1.00 C ATOM 385 OG SER A 27 46.289 -27.634 -0.239 1.00 1.00 O ATOM 0 H SER A 27 47.275 -25.313 -1.531 1.00 1.00 H new ATOM 0 HA SER A 27 46.256 -27.692 -2.883 1.00 1.00 H new ATOM 0 HB2 SER A 27 45.143 -25.957 -0.626 1.00 1.00 H new ATOM 0 HB3 SER A 27 44.448 -27.473 -1.166 1.00 1.00 H new ATOM 0 HG SER A 27 45.887 -27.763 0.645 1.00 1.00 H new ATOM 391 N GLY A 28 45.528 -25.006 -4.092 1.00 1.00 N ATOM 392 CA GLY A 28 44.681 -24.248 -5.005 1.00 1.00 C ATOM 393 C GLY A 28 44.599 -24.933 -6.363 1.00 1.00 C ATOM 394 O GLY A 28 43.781 -24.567 -7.207 1.00 1.00 O ATOM 0 H GLY A 28 46.503 -24.707 -4.068 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.681 -24.148 -4.582 1.00 1.00 H new ATOM 0 HA3 GLY A 28 45.079 -23.240 -5.125 1.00 1.00 H new ATOM 398 N ALA A 29 45.449 -25.935 -6.566 1.00 1.00 N ATOM 399 CA ALA A 29 45.463 -26.671 -7.824 1.00 1.00 C ATOM 400 C ALA A 29 44.556 -27.894 -7.730 1.00 1.00 C ATOM 401 O ALA A 29 44.917 -28.983 -8.175 1.00 1.00 O ATOM 402 CB ALA A 29 46.889 -27.114 -8.155 1.00 1.00 C ATOM 0 H ALA A 29 46.133 -26.254 -5.880 1.00 1.00 H new ATOM 0 HA ALA A 29 45.097 -26.016 -8.615 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.890 -27.663 -9.097 1.00 1.00 H new ATOM 0 HB2 ALA A 29 47.531 -26.237 -8.245 1.00 1.00 H new ATOM 0 HB3 ALA A 29 47.264 -27.758 -7.359 1.00 1.00 H new ATOM 408 N LEU A 30 43.377 -27.703 -7.148 1.00 1.00 N ATOM 409 CA LEU A 30 42.424 -28.799 -6.997 1.00 1.00 C ATOM 410 C LEU A 30 41.084 -28.292 -6.467 1.00 1.00 C ATOM 411 O LEU A 30 40.038 -28.882 -6.739 1.00 1.00 O ATOM 412 CB LEU A 30 42.986 -29.849 -6.037 1.00 1.00 C ATOM 413 CG LEU A 30 43.161 -29.233 -4.649 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.052 -29.737 -3.723 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.522 -29.638 -4.079 1.00 1.00 C ATOM 0 H LEU A 30 43.059 -26.808 -6.776 1.00 1.00 H new ATOM 0 HA LEU A 30 42.263 -29.245 -7.978 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.313 -30.705 -5.984 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.943 -30.218 -6.405 1.00 1.00 H new ATOM 0 HG LEU A 30 43.106 -28.147 -4.725 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.177 -29.298 -2.733 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.082 -29.450 -4.128 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.107 -30.823 -3.647 1.00 1.00 H new ATOM 0 HD21 LEU A 30 44.647 -29.199 -3.089 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.576 -30.724 -4.004 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.313 -29.280 -4.737 1.00 1.00 H new ATOM 446 N PRO A 32 39.595 -25.385 -7.240 1.00 1.00 N ATOM 447 CA PRO A 32 38.800 -24.734 -8.324 1.00 1.00 C ATOM 448 C PRO A 32 37.905 -25.731 -9.052 1.00 1.00 C ATOM 449 O PRO A 32 36.865 -25.364 -9.599 1.00 1.00 O ATOM 450 CB PRO A 32 39.854 -24.153 -9.276 1.00 1.00 C ATOM 451 CG PRO A 32 41.128 -24.121 -8.502 1.00 1.00 C ATOM 452 CD PRO A 32 41.041 -25.249 -7.479 1.00 1.00 C ATOM 0 HA PRO A 32 38.126 -23.975 -7.927 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.955 -24.769 -10.170 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.573 -23.153 -9.607 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.986 -24.260 -9.160 1.00 1.00 H new ATOM 0 HG3 PRO A 32 41.258 -23.158 -8.008 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.473 -26.173 -7.863 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.578 -25.002 -6.563 1.00 1.00 H new ATOM 460 N ALA A 33 38.318 -26.994 -9.056 1.00 1.00 N ATOM 461 CA ALA A 33 37.545 -28.036 -9.723 1.00 1.00 C ATOM 462 C ALA A 33 36.110 -28.046 -9.210 1.00 1.00 C ATOM 463 O ALA A 33 35.181 -27.683 -9.932 1.00 1.00 O ATOM 464 CB ALA A 33 38.188 -29.402 -9.478 1.00 1.00 C ATOM 0 H ALA A 33 39.175 -27.319 -8.609 1.00 1.00 H new ATOM 0 HA ALA A 33 37.535 -27.828 -10.793 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.604 -30.174 -9.979 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.204 -29.402 -9.872 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.214 -29.605 -8.407 1.00 1.00 H new ATOM 470 N ILE A 34 35.934 -28.461 -7.960 1.00 1.00 N ATOM 471 CA ILE A 34 34.602 -28.507 -7.367 1.00 1.00 C ATOM 472 C ILE A 34 33.964 -27.125 -7.399 1.00 1.00 C ATOM 473 O ILE A 34 32.800 -26.977 -7.766 1.00 1.00 O ATOM 474 CB ILE A 34 34.687 -29.005 -5.923 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.722 -30.535 -5.919 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.462 -28.521 -5.139 1.00 1.00 C ATOM 477 CD1 ILE A 34 35.083 -31.034 -4.521 1.00 1.00 C ATOM 0 H ILE A 34 36.687 -28.767 -7.344 1.00 1.00 H new ATOM 0 HA ILE A 34 33.986 -29.195 -7.946 1.00 1.00 H new ATOM 0 HB ILE A 34 35.591 -28.615 -5.456 1.00 1.00 H new ATOM 0 HG12 ILE A 34 33.752 -30.932 -6.219 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.452 -30.894 -6.644 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.524 -28.877 -4.111 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.433 -27.431 -5.145 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.556 -28.910 -5.603 1.00 1.00 H new ATOM 0 HD11 ILE A 34 35.108 -32.124 -4.519 1.00 1.00 H new ATOM 0 HD12 ILE A 34 36.063 -30.648 -4.239 1.00 1.00 H new ATOM 0 HD13 ILE A 34 34.337 -30.687 -3.807 1.00 1.00 H new ATOM 489 N TYR A 35 34.736 -26.115 -7.014 1.00 1.00 N ATOM 490 CA TYR A 35 34.234 -24.748 -7.008 1.00 1.00 C ATOM 491 C TYR A 35 33.425 -24.479 -8.271 1.00 1.00 C ATOM 492 O TYR A 35 32.280 -24.035 -8.204 1.00 1.00 O ATOM 493 CB TYR A 35 35.401 -23.765 -6.928 1.00 1.00 C ATOM 494 CG TYR A 35 35.073 -22.675 -5.935 1.00 1.00 C ATOM 495 CD1 TYR A 35 35.415 -22.830 -4.587 1.00 1.00 C ATOM 496 CD2 TYR A 35 34.425 -21.510 -6.364 1.00 1.00 C ATOM 497 CE1 TYR A 35 35.109 -21.820 -3.666 1.00 1.00 C ATOM 498 CE2 TYR A 35 34.119 -20.501 -5.444 1.00 1.00 C ATOM 499 CZ TYR A 35 34.462 -20.656 -4.095 1.00 1.00 C ATOM 500 OH TYR A 35 34.160 -19.660 -3.187 1.00 1.00 O ATOM 0 H TYR A 35 35.703 -26.216 -6.705 1.00 1.00 H new ATOM 0 HA TYR A 35 33.590 -24.616 -6.138 1.00 1.00 H new ATOM 0 HB2 TYR A 35 36.309 -24.286 -6.626 1.00 1.00 H new ATOM 0 HB3 TYR A 35 35.594 -23.332 -7.909 1.00 1.00 H new ATOM 0 HD1 TYR A 35 35.915 -23.729 -4.257 1.00 1.00 H new ATOM 0 HD2 TYR A 35 34.162 -21.390 -7.405 1.00 1.00 H new ATOM 0 HE1 TYR A 35 35.372 -21.940 -2.625 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.618 -19.603 -5.774 1.00 1.00 H new ATOM 0 HH TYR A 35 33.713 -18.921 -3.649 1.00 1.00 H new ATOM 510 N MET A 36 34.030 -24.756 -9.421 1.00 1.00 N ATOM 511 CA MET A 36 33.360 -24.543 -10.695 1.00 1.00 C ATOM 512 C MET A 36 32.186 -25.503 -10.851 1.00 1.00 C ATOM 513 O MET A 36 31.046 -25.080 -11.035 1.00 1.00 O ATOM 514 CB MET A 36 34.346 -24.752 -11.845 1.00 1.00 C ATOM 515 CG MET A 36 35.019 -23.423 -12.187 1.00 1.00 C ATOM 516 SD MET A 36 33.856 -22.373 -13.092 1.00 1.00 S ATOM 517 CE MET A 36 33.897 -20.961 -11.961 1.00 1.00 C ATOM 0 H MET A 36 34.977 -25.126 -9.496 1.00 1.00 H new ATOM 0 HA MET A 36 32.984 -23.520 -10.719 1.00 1.00 H new ATOM 0 HB2 MET A 36 35.097 -25.491 -11.565 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.825 -25.143 -12.719 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.344 -22.922 -11.275 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.911 -23.599 -12.789 1.00 1.00 H new ATOM 0 HE1 MET A 36 33.210 -20.192 -12.314 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.598 -21.285 -10.964 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.908 -20.555 -11.923 1.00 1.00 H new ATOM 527 N LEU A 37 32.476 -26.798 -10.777 1.00 1.00 N ATOM 528 CA LEU A 37 31.438 -27.813 -10.913 1.00 1.00 C ATOM 529 C LEU A 37 30.220 -27.445 -10.075 1.00 1.00 C ATOM 530 O LEU A 37 29.082 -27.673 -10.484 1.00 1.00 O ATOM 531 CB LEU A 37 31.975 -29.173 -10.465 1.00 1.00 C ATOM 532 CG LEU A 37 30.949 -30.261 -10.786 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.531 -31.224 -11.822 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.609 -31.034 -9.509 1.00 1.00 C ATOM 0 H LEU A 37 33.414 -27.167 -10.625 1.00 1.00 H new ATOM 0 HA LEU A 37 31.143 -27.867 -11.961 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.917 -29.387 -10.969 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.182 -29.159 -9.395 1.00 1.00 H new ATOM 0 HG LEU A 37 30.046 -29.800 -11.185 1.00 1.00 H new ATOM 0 HD11 LEU A 37 30.799 -31.999 -12.050 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.774 -30.676 -12.732 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.435 -31.685 -11.423 1.00 1.00 H new ATOM 0 HD21 LEU A 37 29.878 -31.810 -9.737 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.513 -31.494 -9.110 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.193 -30.350 -8.769 1.00 1.00 H new ATOM 546 N VAL A 38 30.468 -26.880 -8.899 1.00 1.00 N ATOM 547 CA VAL A 38 29.384 -26.487 -8.007 1.00 1.00 C ATOM 548 C VAL A 38 28.815 -25.127 -8.403 1.00 1.00 C ATOM 549 O VAL A 38 27.633 -24.854 -8.191 1.00 1.00 O ATOM 550 CB VAL A 38 29.891 -26.428 -6.566 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.951 -25.557 -5.729 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.930 -27.842 -5.981 1.00 1.00 C ATOM 0 H VAL A 38 31.404 -26.685 -8.543 1.00 1.00 H new ATOM 0 HA VAL A 38 28.592 -27.231 -8.087 1.00 1.00 H new ATOM 0 HB VAL A 38 30.893 -26.000 -6.551 1.00 1.00 H new ATOM 0 HG11 VAL A 38 29.312 -25.515 -4.702 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.921 -24.550 -6.145 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.949 -25.985 -5.744 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.291 -27.801 -4.953 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.928 -28.270 -5.996 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.599 -28.464 -6.576 1.00 1.00 H new ATOM 562 N PHE A 39 29.660 -24.276 -8.977 1.00 1.00 N ATOM 563 CA PHE A 39 29.222 -22.947 -9.392 1.00 1.00 C ATOM 564 C PHE A 39 28.312 -23.032 -10.613 1.00 1.00 C ATOM 565 O PHE A 39 27.161 -22.597 -10.571 1.00 1.00 O ATOM 566 CB PHE A 39 30.435 -22.074 -9.719 1.00 1.00 C ATOM 567 CG PHE A 39 29.983 -20.652 -9.952 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.437 -20.284 -11.187 1.00 1.00 C ATOM 569 CD2 PHE A 39 30.110 -19.701 -8.932 1.00 1.00 C ATOM 570 CE1 PHE A 39 29.019 -18.966 -11.402 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.692 -18.384 -9.147 1.00 1.00 C ATOM 572 CZ PHE A 39 29.145 -18.015 -10.383 1.00 1.00 C ATOM 0 H PHE A 39 30.642 -24.479 -9.164 1.00 1.00 H new ATOM 0 HA PHE A 39 28.663 -22.501 -8.569 1.00 1.00 H new ATOM 0 HB2 PHE A 39 31.153 -22.109 -8.900 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.943 -22.455 -10.605 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.338 -21.017 -11.974 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.531 -19.985 -7.979 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.599 -18.682 -12.356 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.791 -17.651 -8.360 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.821 -16.998 -10.549 1.00 1.00 H new ATOM 582 N LEU A 40 28.834 -23.591 -11.700 1.00 1.00 N ATOM 583 CA LEU A 40 28.054 -23.719 -12.926 1.00 1.00 C ATOM 584 C LEU A 40 26.849 -24.626 -12.703 1.00 1.00 C ATOM 585 O LEU A 40 26.064 -24.868 -13.618 1.00 1.00 O ATOM 586 CB LEU A 40 28.926 -24.285 -14.050 1.00 1.00 C ATOM 587 CG LEU A 40 29.490 -25.645 -13.634 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.708 -26.760 -14.333 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.964 -25.728 -14.041 1.00 1.00 C ATOM 0 H LEU A 40 29.784 -23.959 -11.758 1.00 1.00 H new ATOM 0 HA LEU A 40 27.699 -22.729 -13.211 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.338 -24.389 -14.962 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.741 -23.596 -14.273 1.00 1.00 H new ATOM 0 HG LEU A 40 29.400 -25.761 -12.554 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.111 -27.728 -14.036 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.657 -26.701 -14.048 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.798 -26.646 -15.413 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.369 -26.696 -13.746 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.050 -25.613 -15.121 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.523 -24.934 -13.546 1.00 1.00 H new ATOM 601 N LEU A 41 26.708 -25.123 -11.478 1.00 1.00 N ATOM 602 CA LEU A 41 25.591 -26.000 -11.145 1.00 1.00 C ATOM 603 C LEU A 41 24.453 -25.205 -10.512 1.00 1.00 C ATOM 604 O LEU A 41 23.383 -25.058 -11.102 1.00 1.00 O ATOM 605 CB LEU A 41 26.051 -27.090 -10.173 1.00 1.00 C ATOM 606 CG LEU A 41 26.162 -28.425 -10.912 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.858 -29.450 -10.014 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.763 -28.935 -11.272 1.00 1.00 C ATOM 0 H LEU A 41 27.347 -24.936 -10.706 1.00 1.00 H new ATOM 0 HA LEU A 41 25.232 -26.460 -12.066 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.015 -26.822 -9.740 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.344 -27.177 -9.348 1.00 1.00 H new ATOM 0 HG LEU A 41 26.742 -28.283 -11.824 1.00 1.00 H new ATOM 0 HD11 LEU A 41 26.937 -30.401 -10.541 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.856 -29.092 -9.759 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.278 -29.588 -9.102 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.847 -29.886 -11.798 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.181 -29.074 -10.361 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.265 -28.208 -11.913 1.00 1.00 H new ATOM 620 N GLY A 42 24.693 -24.695 -9.308 1.00 1.00 N ATOM 621 CA GLY A 42 23.682 -23.918 -8.601 1.00 1.00 C ATOM 622 C GLY A 42 23.697 -22.461 -9.050 1.00 1.00 C ATOM 623 O GLY A 42 22.955 -21.634 -8.521 1.00 1.00 O ATOM 0 H GLY A 42 25.573 -24.805 -8.804 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.697 -24.347 -8.782 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.862 -23.973 -7.527 1.00 1.00 H new ATOM 627 N THR A 43 24.547 -22.155 -10.027 1.00 1.00 N ATOM 628 CA THR A 43 24.651 -20.792 -10.540 1.00 1.00 C ATOM 629 C THR A 43 24.600 -20.788 -12.064 1.00 1.00 C ATOM 630 O THR A 43 25.355 -20.070 -12.720 1.00 1.00 O ATOM 631 CB THR A 43 25.959 -20.153 -10.066 1.00 1.00 C ATOM 632 OG1 THR A 43 26.371 -20.766 -8.852 1.00 1.00 O ATOM 633 CG2 THR A 43 25.745 -18.656 -9.837 1.00 1.00 C ATOM 0 H THR A 43 25.169 -22.827 -10.476 1.00 1.00 H new ATOM 0 HA THR A 43 23.808 -20.215 -10.160 1.00 1.00 H new ATOM 0 HB THR A 43 26.729 -20.295 -10.825 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.778 -21.636 -9.046 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.677 -18.203 -9.500 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.430 -18.187 -10.769 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.975 -18.510 -9.079 1.00 1.00 H new ATOM 641 N THR A 44 23.702 -21.594 -12.622 1.00 1.00 N ATOM 642 CA THR A 44 23.558 -21.676 -14.071 1.00 1.00 C ATOM 643 C THR A 44 22.085 -21.776 -14.453 1.00 1.00 C ATOM 644 O THR A 44 21.578 -20.964 -15.227 1.00 1.00 O ATOM 645 CB THR A 44 24.309 -22.898 -14.604 1.00 1.00 C ATOM 646 OG1 THR A 44 25.707 -22.686 -14.473 1.00 1.00 O ATOM 647 CG2 THR A 44 23.958 -23.112 -16.077 1.00 1.00 C ATOM 0 H THR A 44 23.067 -22.196 -12.097 1.00 1.00 H new ATOM 0 HA THR A 44 23.979 -20.773 -14.512 1.00 1.00 H new ATOM 0 HB THR A 44 24.020 -23.781 -14.033 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.187 -23.497 -14.741 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.493 -23.983 -16.456 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.885 -23.275 -16.175 1.00 1.00 H new ATOM 0 HG23 THR A 44 24.245 -22.231 -16.651 1.00 1.00 H new ATOM 655 N GLY A 45 21.405 -22.775 -13.902 1.00 1.00 N ATOM 656 CA GLY A 45 19.990 -22.973 -14.189 1.00 1.00 C ATOM 657 C GLY A 45 19.131 -22.507 -13.020 1.00 1.00 C ATOM 658 O GLY A 45 17.905 -22.441 -13.123 1.00 1.00 O ATOM 0 H GLY A 45 21.808 -23.456 -13.258 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.716 -22.423 -15.089 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.799 -24.027 -14.389 1.00 1.00 H new ATOM 662 N ASN A 46 19.782 -22.182 -11.908 1.00 1.00 N ATOM 663 CA ASN A 46 19.068 -21.722 -10.723 1.00 1.00 C ATOM 664 C ASN A 46 18.551 -20.301 -10.927 1.00 1.00 C ATOM 665 O ASN A 46 17.383 -20.012 -10.664 1.00 1.00 O ATOM 666 CB ASN A 46 19.997 -21.759 -9.508 1.00 1.00 C ATOM 667 CG ASN A 46 19.622 -22.925 -8.600 1.00 1.00 C ATOM 668 OD1 ASN A 46 18.869 -22.751 -7.642 1.00 1.00 O ATOM 669 ND2 ASN A 46 20.103 -24.113 -8.847 1.00 1.00 N ATOM 0 H ASN A 46 20.796 -22.228 -11.803 1.00 1.00 H new ATOM 0 HA ASN A 46 18.219 -22.384 -10.552 1.00 1.00 H new ATOM 0 HB2 ASN A 46 21.032 -21.860 -9.834 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.926 -20.821 -8.957 1.00 1.00 H new ATOM 0 HD21 ASN A 46 19.855 -24.899 -8.246 1.00 1.00 H new ATOM 0 HD22 ASN A 46 20.727 -24.256 -9.641 1.00 1.00 H new ATOM 676 N GLY A 47 19.427 -19.420 -11.399 1.00 1.00 N ATOM 677 CA GLY A 47 19.047 -18.033 -11.635 1.00 1.00 C ATOM 678 C GLY A 47 18.055 -17.928 -12.787 1.00 1.00 C ATOM 679 O GLY A 47 17.041 -17.239 -12.686 1.00 1.00 O ATOM 0 H GLY A 47 20.397 -19.640 -11.624 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.606 -17.614 -10.731 1.00 1.00 H new ATOM 0 HA3 GLY A 47 19.935 -17.442 -11.860 1.00 1.00 H new ATOM 683 N LEU A 48 18.355 -18.618 -13.884 1.00 1.00 N ATOM 684 CA LEU A 48 17.481 -18.596 -15.051 1.00 1.00 C ATOM 685 C LEU A 48 16.077 -19.057 -14.672 1.00 1.00 C ATOM 686 O LEU A 48 15.087 -18.404 -15.005 1.00 1.00 O ATOM 687 CB LEU A 48 18.050 -19.509 -16.143 1.00 1.00 C ATOM 688 CG LEU A 48 17.220 -19.377 -17.428 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.334 -17.955 -17.989 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.741 -20.372 -18.468 1.00 1.00 C ATOM 0 H LEU A 48 19.190 -19.195 -13.988 1.00 1.00 H new ATOM 0 HA LEU A 48 17.425 -17.575 -15.427 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.089 -19.246 -16.343 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.044 -20.544 -15.802 1.00 1.00 H new ATOM 0 HG LEU A 48 16.175 -19.587 -17.200 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.741 -17.875 -18.900 1.00 1.00 H new ATOM 0 HD12 LEU A 48 16.965 -17.242 -17.252 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.378 -17.736 -18.215 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.155 -20.283 -19.383 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.787 -20.157 -18.685 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.652 -21.386 -18.078 1.00 1.00 H new ATOM 702 N VAL A 49 15.999 -20.186 -13.974 1.00 1.00 N ATOM 703 CA VAL A 49 14.712 -20.725 -13.555 1.00 1.00 C ATOM 704 C VAL A 49 13.980 -19.731 -12.659 1.00 1.00 C ATOM 705 O VAL A 49 12.980 -19.136 -13.061 1.00 1.00 O ATOM 706 CB VAL A 49 14.915 -22.039 -12.801 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.671 -22.349 -11.966 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.148 -23.171 -13.805 1.00 1.00 C ATOM 0 H VAL A 49 16.806 -20.741 -13.689 1.00 1.00 H new ATOM 0 HA VAL A 49 14.110 -20.907 -14.445 1.00 1.00 H new ATOM 0 HB VAL A 49 15.780 -21.949 -12.144 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.817 -23.286 -11.429 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.503 -21.544 -11.251 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.805 -22.438 -12.622 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.293 -24.109 -13.269 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.283 -23.259 -14.462 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.035 -22.953 -14.400 1.00 1.00 H new ATOM 718 N LEU A 50 14.488 -19.554 -11.444 1.00 1.00 N ATOM 719 CA LEU A 50 13.874 -18.628 -10.498 1.00 1.00 C ATOM 720 C LEU A 50 13.461 -17.340 -11.202 1.00 1.00 C ATOM 721 O LEU A 50 12.487 -16.695 -10.814 1.00 1.00 O ATOM 722 CB LEU A 50 14.857 -18.303 -9.372 1.00 1.00 C ATOM 723 CG LEU A 50 14.909 -19.471 -8.386 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.289 -19.523 -7.726 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.838 -19.277 -7.311 1.00 1.00 C ATOM 0 H LEU A 50 15.316 -20.035 -11.093 1.00 1.00 H new ATOM 0 HA LEU A 50 12.986 -19.101 -10.079 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.849 -18.117 -9.784 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.549 -17.393 -8.858 1.00 1.00 H new ATOM 0 HG LEU A 50 14.726 -20.404 -8.919 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.325 -20.356 -7.023 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.053 -19.660 -8.491 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.473 -18.590 -7.193 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.874 -20.109 -6.607 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.021 -18.344 -6.779 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.855 -19.240 -7.780 1.00 1.00 H new ATOM 737 N TRP A 51 14.206 -16.974 -12.240 1.00 1.00 N ATOM 738 CA TRP A 51 13.906 -15.761 -12.992 1.00 1.00 C ATOM 739 C TRP A 51 12.732 -15.993 -13.936 1.00 1.00 C ATOM 740 O TRP A 51 11.776 -15.216 -13.956 1.00 1.00 O ATOM 741 CB TRP A 51 15.134 -15.331 -13.798 1.00 1.00 C ATOM 742 CG TRP A 51 14.763 -14.204 -14.708 1.00 1.00 C ATOM 743 CD1 TRP A 51 14.790 -12.894 -14.371 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.314 -14.263 -16.092 1.00 1.00 C ATOM 745 NE1 TRP A 51 14.385 -12.144 -15.462 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.080 -12.943 -16.546 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.088 -15.322 -16.989 1.00 1.00 C ATOM 748 CZ2 TRP A 51 13.639 -12.683 -17.844 1.00 1.00 C ATOM 749 CZ3 TRP A 51 13.643 -15.064 -18.297 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.420 -13.747 -18.723 1.00 1.00 C ATOM 0 H TRP A 51 15.015 -17.495 -12.578 1.00 1.00 H new ATOM 0 HA TRP A 51 13.640 -14.974 -12.286 1.00 1.00 H new ATOM 0 HB2 TRP A 51 15.934 -15.021 -13.125 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.514 -16.172 -14.379 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.080 -12.498 -13.409 1.00 1.00 H new ATOM 0 HE1 TRP A 51 14.320 -11.126 -15.465 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.257 -16.340 -16.671 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 13.468 -11.667 -18.167 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.472 -15.885 -18.978 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.079 -13.555 -19.730 1.00 1.00 H new ATOM 761 N THR A 52 12.808 -17.066 -14.716 1.00 1.00 N ATOM 762 CA THR A 52 11.744 -17.391 -15.658 1.00 1.00 C ATOM 763 C THR A 52 10.418 -17.569 -14.925 1.00 1.00 C ATOM 764 O THR A 52 9.378 -17.091 -15.377 1.00 1.00 O ATOM 765 CB THR A 52 12.088 -18.675 -16.415 1.00 1.00 C ATOM 766 OG1 THR A 52 13.144 -18.414 -17.330 1.00 1.00 O ATOM 767 CG2 THR A 52 10.857 -19.167 -17.178 1.00 1.00 C ATOM 0 H THR A 52 13.590 -17.721 -14.715 1.00 1.00 H new ATOM 0 HA THR A 52 11.648 -16.569 -16.367 1.00 1.00 H new ATOM 0 HB THR A 52 12.402 -19.442 -15.707 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.181 -17.454 -17.522 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.104 -20.082 -17.717 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.049 -19.367 -16.474 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.539 -18.403 -17.887 1.00 1.00 H new ATOM 775 N VAL A 53 10.463 -18.259 -13.791 1.00 1.00 N ATOM 776 CA VAL A 53 9.261 -18.495 -13.003 1.00 1.00 C ATOM 777 C VAL A 53 8.680 -17.177 -12.504 1.00 1.00 C ATOM 778 O VAL A 53 7.479 -16.935 -12.617 1.00 1.00 O ATOM 779 CB VAL A 53 9.586 -19.397 -11.811 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.436 -19.346 -10.803 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.773 -20.836 -12.298 1.00 1.00 C ATOM 0 H VAL A 53 11.314 -18.662 -13.399 1.00 1.00 H new ATOM 0 HA VAL A 53 8.524 -18.986 -13.638 1.00 1.00 H new ATOM 0 HB VAL A 53 10.503 -19.052 -11.333 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.668 -19.989 -9.954 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.301 -18.321 -10.456 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.519 -19.691 -11.280 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.005 -21.480 -11.450 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.856 -21.181 -12.775 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.592 -20.873 -13.016 1.00 1.00 H new ATOM 791 N PHE A 54 9.541 -16.328 -11.953 1.00 1.00 N ATOM 792 CA PHE A 54 9.099 -15.036 -11.442 1.00 1.00 C ATOM 793 C PHE A 54 8.321 -14.277 -12.511 1.00 1.00 C ATOM 794 O PHE A 54 7.658 -13.281 -12.220 1.00 1.00 O ATOM 795 CB PHE A 54 10.308 -14.207 -11.004 1.00 1.00 C ATOM 796 CG PHE A 54 10.224 -13.937 -9.520 1.00 1.00 C ATOM 797 CD1 PHE A 54 9.512 -12.827 -9.050 1.00 1.00 C ATOM 798 CD2 PHE A 54 10.858 -14.798 -8.615 1.00 1.00 C ATOM 799 CE1 PHE A 54 9.435 -12.576 -7.675 1.00 1.00 C ATOM 800 CE2 PHE A 54 10.780 -14.546 -7.240 1.00 1.00 C ATOM 801 CZ PHE A 54 10.070 -13.436 -6.770 1.00 1.00 C ATOM 0 H PHE A 54 10.540 -16.509 -11.849 1.00 1.00 H new ATOM 0 HA PHE A 54 8.447 -15.208 -10.586 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.230 -14.739 -11.236 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.336 -13.267 -11.554 1.00 1.00 H new ATOM 0 HD1 PHE A 54 9.022 -12.164 -9.748 1.00 1.00 H new ATOM 0 HD2 PHE A 54 11.406 -15.655 -8.977 1.00 1.00 H new ATOM 0 HE1 PHE A 54 8.886 -11.720 -7.312 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.268 -15.209 -6.541 1.00 1.00 H new ATOM 0 HZ PHE A 54 10.011 -13.242 -5.709 1.00 1.00 H new ATOM 811 N ARG A 55 8.408 -14.755 -13.749 1.00 1.00 N ATOM 812 CA ARG A 55 7.709 -14.114 -14.858 1.00 1.00 C ATOM 813 C ARG A 55 6.468 -14.912 -15.248 1.00 1.00 C ATOM 814 O ARG A 55 5.601 -14.414 -15.966 1.00 1.00 O ATOM 815 CB ARG A 55 8.642 -13.994 -16.064 1.00 1.00 C ATOM 816 CG ARG A 55 9.463 -12.708 -15.949 1.00 1.00 C ATOM 817 CD ARG A 55 10.804 -12.893 -16.658 1.00 1.00 C ATOM 818 NE ARG A 55 10.651 -13.788 -17.801 1.00 1.00 N ATOM 819 CZ ARG A 55 10.179 -13.346 -18.962 1.00 1.00 C ATOM 820 NH1 ARG A 55 9.841 -12.092 -19.094 1.00 1.00 N ATOM 821 NH2 ARG A 55 10.051 -14.165 -19.970 1.00 1.00 N ATOM 0 H ARG A 55 8.952 -15.578 -14.008 1.00 1.00 H new ATOM 0 HA ARG A 55 7.399 -13.119 -14.538 1.00 1.00 H new ATOM 0 HB2 ARG A 55 9.305 -14.858 -16.112 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.062 -13.986 -16.987 1.00 1.00 H new ATOM 0 HG2 ARG A 55 8.917 -11.875 -16.392 1.00 1.00 H new ATOM 0 HG3 ARG A 55 9.626 -12.460 -14.900 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.184 -11.927 -16.991 1.00 1.00 H new ATOM 0 HD3 ARG A 55 11.538 -13.301 -15.963 1.00 1.00 H new ATOM 0 HE ARG A 55 10.911 -14.770 -17.707 1.00 1.00 H new ATOM 0 HH11 ARG A 55 9.939 -11.452 -18.306 1.00 1.00 H new ATOM 0 HH12 ARG A 55 9.479 -11.753 -19.985 1.00 1.00 H new ATOM 0 HH21 ARG A 55 10.313 -15.145 -19.867 1.00 1.00 H new ATOM 0 HH22 ARG A 55 9.689 -13.825 -20.861 1.00 1.00 H new ATOM 835 N LYS A 56 6.390 -16.152 -14.772 1.00 1.00 N ATOM 836 CA LYS A 56 5.249 -17.008 -15.078 1.00 1.00 C ATOM 837 C LYS A 56 4.295 -17.069 -13.888 1.00 1.00 C ATOM 838 O LYS A 56 3.091 -17.261 -14.053 1.00 1.00 O ATOM 839 CB LYS A 56 5.736 -18.418 -15.455 1.00 1.00 C ATOM 840 CG LYS A 56 5.637 -19.370 -14.250 1.00 1.00 C ATOM 841 CD LYS A 56 6.396 -20.673 -14.543 1.00 1.00 C ATOM 842 CE LYS A 56 5.568 -21.562 -15.478 1.00 1.00 C ATOM 843 NZ LYS A 56 6.239 -22.885 -15.622 1.00 1.00 N ATOM 0 H LYS A 56 7.098 -16.583 -14.177 1.00 1.00 H new ATOM 0 HA LYS A 56 4.709 -16.587 -15.926 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.139 -18.805 -16.280 1.00 1.00 H new ATOM 0 HB3 LYS A 56 6.768 -18.370 -15.803 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.051 -18.891 -13.363 1.00 1.00 H new ATOM 0 HG3 LYS A 56 4.591 -19.590 -14.035 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.359 -20.448 -15.000 1.00 1.00 H new ATOM 0 HD3 LYS A 56 6.601 -21.202 -13.612 1.00 1.00 H new ATOM 0 HE2 LYS A 56 4.563 -21.693 -15.078 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.464 -21.086 -16.453 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.680 -23.491 -16.256 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 7.190 -22.750 -16.021 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 6.316 -23.338 -14.689 1.00 1.00 H new ATOM 857 N LYS A 57 4.846 -16.904 -12.690 1.00 1.00 N ATOM 858 CA LYS A 57 4.039 -16.940 -11.477 1.00 1.00 C ATOM 859 C LYS A 57 3.735 -15.526 -10.997 1.00 1.00 C ATOM 860 O LYS A 57 2.697 -15.276 -10.383 1.00 1.00 O ATOM 861 CB LYS A 57 4.784 -17.703 -10.380 1.00 1.00 C ATOM 862 CG LYS A 57 3.775 -18.310 -9.403 1.00 1.00 C ATOM 863 CD LYS A 57 4.484 -18.675 -8.098 1.00 1.00 C ATOM 864 CE LYS A 57 4.224 -17.588 -7.054 1.00 1.00 C ATOM 865 NZ LYS A 57 2.768 -17.540 -6.738 1.00 1.00 N ATOM 0 H LYS A 57 5.841 -16.745 -12.534 1.00 1.00 H new ATOM 0 HA LYS A 57 3.100 -17.447 -11.700 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.397 -18.489 -10.821 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.460 -17.032 -9.850 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.971 -17.601 -9.206 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.317 -19.197 -9.841 1.00 1.00 H new ATOM 0 HD2 LYS A 57 4.125 -19.637 -7.734 1.00 1.00 H new ATOM 0 HD3 LYS A 57 5.555 -18.779 -8.271 1.00 1.00 H new ATOM 0 HE2 LYS A 57 4.797 -17.793 -6.150 1.00 1.00 H new ATOM 0 HE3 LYS A 57 4.557 -16.621 -7.430 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 2.638 -17.292 -5.736 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 2.307 -16.824 -7.335 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 2.342 -18.471 -6.922 1.00 1.00 H new ATOM 879 N GLY A 58 4.650 -14.604 -11.281 1.00 1.00 N ATOM 880 CA GLY A 58 4.472 -13.215 -10.876 1.00 1.00 C ATOM 881 C GLY A 58 3.504 -12.497 -11.808 1.00 1.00 C ATOM 882 O GLY A 58 2.819 -11.558 -11.404 1.00 1.00 O ATOM 0 H GLY A 58 5.516 -14.792 -11.786 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.096 -13.175 -9.854 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.435 -12.704 -10.881 1.00 1.00 H new ATOM 886 N HIS A 59 3.452 -12.947 -13.057 1.00 1.00 N ATOM 887 CA HIS A 59 2.564 -12.341 -14.040 1.00 1.00 C ATOM 888 C HIS A 59 1.114 -12.422 -13.575 1.00 1.00 C ATOM 889 O HIS A 59 0.241 -11.738 -14.109 1.00 1.00 O ATOM 890 CB HIS A 59 2.711 -13.054 -15.386 1.00 1.00 C ATOM 891 CG HIS A 59 1.373 -13.588 -15.818 1.00 1.00 C ATOM 892 ND1 HIS A 59 0.479 -12.832 -16.561 1.00 1.00 N ATOM 893 CD2 HIS A 59 0.763 -14.802 -15.621 1.00 1.00 C ATOM 894 CE1 HIS A 59 -0.609 -13.591 -16.781 1.00 1.00 C ATOM 895 NE2 HIS A 59 -0.489 -14.802 -16.230 1.00 1.00 N ATOM 0 H HIS A 59 4.010 -13.724 -13.410 1.00 1.00 H new ATOM 0 HA HIS A 59 2.839 -11.292 -14.152 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.098 -12.364 -16.135 1.00 1.00 H new ATOM 0 HB3 HIS A 59 3.430 -13.869 -15.302 1.00 1.00 H new ATOM 0 HD2 HIS A 59 1.190 -15.631 -15.076 1.00 1.00 H new ATOM 0 HE1 HIS A 59 -1.475 -13.261 -17.336 1.00 1.00 H new ATOM 0 HE2 HIS A 59 -1.168 -15.563 -16.251 1.00 1.00 H new