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 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= -0.846 K(o=-0.85,f=-7.3!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot -29:sc= 0.113 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+ -148:sc= 0 (180deg=-0.0366) 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 62:sc= 0.61 USER MOD Single : A 44 THR OG1 : rot -179:sc=-0.00192 USER MOD Single : A 46 ASN : amide:sc= -0.426 X(o=-0.43,f=-0.06) USER MOD Single : A 52 THR OG1 : rot -31:sc= 0.481 USER MOD Single : A 56 LYS NZ :NH3+ -168:sc=-0.00151 (180deg=-0.13) USER MOD Single : A 57 LYS NZ :NH3+ -140:sc= -0.678 (180deg=-2.26!) USER MOD Single : A 59 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 26.629 -11.586 4.450 1.00 1.00 N ATOM 165 CA GLY A 12 26.692 -13.042 4.388 1.00 1.00 C ATOM 166 C GLY A 12 27.761 -13.498 3.400 1.00 1.00 C ATOM 167 O GLY A 12 27.668 -14.585 2.830 1.00 1.00 O ATOM 0 HA2 GLY A 12 26.911 -13.443 5.378 1.00 1.00 H new ATOM 0 HA3 GLY A 12 25.722 -13.440 4.090 1.00 1.00 H new ATOM 171 N ALA A 13 28.773 -12.657 3.207 1.00 1.00 N ATOM 172 CA ALA A 13 29.862 -12.975 2.289 1.00 1.00 C ATOM 173 C ALA A 13 31.159 -13.196 3.057 1.00 1.00 C ATOM 174 O ALA A 13 31.980 -14.032 2.681 1.00 1.00 O ATOM 175 CB ALA A 13 30.050 -11.835 1.286 1.00 1.00 C ATOM 0 H ALA A 13 28.862 -11.754 3.672 1.00 1.00 H new ATOM 0 HA ALA A 13 29.607 -13.890 1.755 1.00 1.00 H new ATOM 0 HB1 ALA A 13 30.865 -12.080 0.605 1.00 1.00 H new ATOM 0 HB2 ALA A 13 29.131 -11.696 0.717 1.00 1.00 H new ATOM 0 HB3 ALA A 13 30.289 -10.916 1.821 1.00 1.00 H new ATOM 181 N ASP A 14 31.336 -12.442 4.135 1.00 1.00 N ATOM 182 CA ASP A 14 32.537 -12.564 4.953 1.00 1.00 C ATOM 183 C ASP A 14 32.323 -13.591 6.058 1.00 1.00 C ATOM 184 O ASP A 14 33.279 -14.151 6.595 1.00 1.00 O ATOM 185 CB ASP A 14 32.890 -11.210 5.571 1.00 1.00 C ATOM 186 CG ASP A 14 33.609 -10.341 4.545 1.00 1.00 C ATOM 187 OD1 ASP A 14 33.013 -10.054 3.519 1.00 1.00 O ATOM 188 OD2 ASP A 14 34.744 -9.976 4.798 1.00 1.00 O ATOM 0 H ASP A 14 30.668 -11.744 4.462 1.00 1.00 H new ATOM 0 HA ASP A 14 33.358 -12.894 4.317 1.00 1.00 H new ATOM 0 HB2 ASP A 14 31.984 -10.710 5.913 1.00 1.00 H new ATOM 0 HB3 ASP A 14 33.524 -11.354 6.446 1.00 1.00 H new ATOM 193 N ASN A 15 31.061 -13.835 6.391 1.00 1.00 N ATOM 194 CA ASN A 15 30.726 -14.798 7.433 1.00 1.00 C ATOM 195 C ASN A 15 31.214 -16.190 7.048 1.00 1.00 C ATOM 196 O ASN A 15 31.471 -17.029 7.912 1.00 1.00 O ATOM 197 CB ASN A 15 29.212 -14.826 7.648 1.00 1.00 C ATOM 198 CG ASN A 15 28.897 -14.853 9.140 1.00 1.00 C ATOM 199 OD1 ASN A 15 28.748 -13.802 9.762 1.00 1.00 O ATOM 200 ND2 ASN A 15 28.789 -16.000 9.754 1.00 1.00 N ATOM 0 H ASN A 15 30.257 -13.382 5.957 1.00 1.00 H new ATOM 0 HA ASN A 15 31.218 -14.495 8.357 1.00 1.00 H new ATOM 0 HB2 ASN A 15 28.755 -13.950 7.187 1.00 1.00 H new ATOM 0 HB3 ASN A 15 28.784 -15.702 7.162 1.00 1.00 H new ATOM 0 HD21 ASN A 15 28.581 -16.027 10.752 1.00 1.00 H new ATOM 0 HD22 ASN A 15 28.913 -16.870 9.236 1.00 1.00 H new ATOM 207 N GLN A 16 31.336 -16.429 5.746 1.00 1.00 N ATOM 208 CA GLN A 16 31.793 -17.725 5.254 1.00 1.00 C ATOM 209 C GLN A 16 33.241 -17.639 4.783 1.00 1.00 C ATOM 210 O GLN A 16 33.962 -18.637 4.780 1.00 1.00 O ATOM 211 CB GLN A 16 30.905 -18.185 4.097 1.00 1.00 C ATOM 212 CG GLN A 16 31.058 -17.220 2.920 1.00 1.00 C ATOM 213 CD GLN A 16 31.950 -17.838 1.851 1.00 1.00 C ATOM 214 OE1 GLN A 16 33.171 -17.676 1.889 1.00 1.00 O ATOM 215 NE2 GLN A 16 31.413 -18.541 0.891 1.00 1.00 N ATOM 0 H GLN A 16 31.126 -15.748 5.016 1.00 1.00 H new ATOM 0 HA GLN A 16 31.731 -18.446 6.070 1.00 1.00 H new ATOM 0 HB2 GLN A 16 31.181 -19.194 3.792 1.00 1.00 H new ATOM 0 HB3 GLN A 16 29.864 -18.223 4.417 1.00 1.00 H new ATOM 0 HG2 GLN A 16 30.079 -16.989 2.499 1.00 1.00 H new ATOM 0 HG3 GLN A 16 31.487 -16.279 3.264 1.00 1.00 H new ATOM 0 HE21 GLN A 16 30.402 -18.674 0.861 1.00 1.00 H new ATOM 0 HE22 GLN A 16 32.004 -18.957 0.171 1.00 1.00 H new ATOM 224 N SER A 17 33.660 -16.443 4.385 1.00 1.00 N ATOM 225 CA SER A 17 35.025 -16.241 3.913 1.00 1.00 C ATOM 226 C SER A 17 35.979 -16.065 5.091 1.00 1.00 C ATOM 227 O SER A 17 37.171 -16.350 4.984 1.00 1.00 O ATOM 228 CB SER A 17 35.089 -15.008 3.014 1.00 1.00 C ATOM 229 OG SER A 17 36.178 -15.143 2.109 1.00 1.00 O ATOM 0 H SER A 17 33.079 -15.604 4.379 1.00 1.00 H new ATOM 0 HA SER A 17 35.327 -17.121 3.344 1.00 1.00 H new ATOM 0 HB2 SER A 17 34.155 -14.896 2.463 1.00 1.00 H new ATOM 0 HB3 SER A 17 35.212 -14.109 3.618 1.00 1.00 H new ATOM 0 HG SER A 17 36.221 -14.354 1.529 1.00 1.00 H new ATOM 235 N GLU A 18 35.445 -15.593 6.214 1.00 1.00 N ATOM 236 CA GLU A 18 36.260 -15.384 7.406 1.00 1.00 C ATOM 237 C GLU A 18 36.898 -16.694 7.853 1.00 1.00 C ATOM 238 O GLU A 18 38.094 -16.911 7.663 1.00 1.00 O ATOM 239 CB GLU A 18 35.394 -14.825 8.536 1.00 1.00 C ATOM 240 CG GLU A 18 35.416 -13.298 8.486 1.00 1.00 C ATOM 241 CD GLU A 18 34.182 -12.734 9.182 1.00 1.00 C ATOM 242 OE1 GLU A 18 33.693 -13.382 10.092 1.00 1.00 O ATOM 243 OE2 GLU A 18 33.746 -11.662 8.796 1.00 1.00 O ATOM 0 H GLU A 18 34.460 -15.350 6.323 1.00 1.00 H new ATOM 0 HA GLU A 18 37.049 -14.672 7.166 1.00 1.00 H new ATOM 0 HB2 GLU A 18 34.371 -15.188 8.438 1.00 1.00 H new ATOM 0 HB3 GLU A 18 35.765 -15.173 9.500 1.00 1.00 H new ATOM 0 HG2 GLU A 18 36.319 -12.923 8.969 1.00 1.00 H new ATOM 0 HG3 GLU A 18 35.445 -12.961 7.450 1.00 1.00 H new ATOM 250 N CYS A 19 36.091 -17.562 8.450 1.00 1.00 N ATOM 251 CA CYS A 19 36.583 -18.851 8.924 1.00 1.00 C ATOM 252 C CYS A 19 37.442 -19.523 7.858 1.00 1.00 C ATOM 253 O CYS A 19 38.333 -20.313 8.172 1.00 1.00 O ATOM 254 CB CYS A 19 35.405 -19.759 9.276 1.00 1.00 C ATOM 255 SG CYS A 19 36.017 -21.258 10.083 1.00 1.00 S ATOM 0 H CYS A 19 35.098 -17.399 8.617 1.00 1.00 H new ATOM 0 HA CYS A 19 37.192 -18.682 9.812 1.00 1.00 H new ATOM 0 HB2 CYS A 19 34.713 -19.235 9.935 1.00 1.00 H new ATOM 0 HB3 CYS A 19 34.851 -20.019 8.374 1.00 1.00 H new ATOM 0 HG CYS A 19 37.216 -21.522 9.656 1.00 1.00 H new ATOM 261 N GLU A 20 37.166 -19.208 6.598 1.00 1.00 N ATOM 262 CA GLU A 20 37.917 -19.790 5.491 1.00 1.00 C ATOM 263 C GLU A 20 39.141 -18.940 5.165 1.00 1.00 C ATOM 264 O GLU A 20 40.094 -19.416 4.552 1.00 1.00 O ATOM 265 CB GLU A 20 37.025 -19.898 4.253 1.00 1.00 C ATOM 266 CG GLU A 20 35.790 -20.738 4.584 1.00 1.00 C ATOM 267 CD GLU A 20 36.182 -22.205 4.727 1.00 1.00 C ATOM 268 OE1 GLU A 20 37.210 -22.579 4.186 1.00 1.00 O ATOM 269 OE2 GLU A 20 35.450 -22.933 5.377 1.00 1.00 O ATOM 0 H GLU A 20 36.432 -18.557 6.318 1.00 1.00 H new ATOM 0 HA GLU A 20 38.249 -20.785 5.788 1.00 1.00 H new ATOM 0 HB2 GLU A 20 36.724 -18.904 3.921 1.00 1.00 H new ATOM 0 HB3 GLU A 20 37.578 -20.354 3.432 1.00 1.00 H new ATOM 0 HG2 GLU A 20 35.335 -20.383 5.509 1.00 1.00 H new ATOM 0 HG3 GLU A 20 35.043 -20.627 3.798 1.00 1.00 H new ATOM 276 N TYR A 21 39.104 -17.680 5.578 1.00 1.00 N ATOM 277 CA TYR A 21 40.214 -16.769 5.323 1.00 1.00 C ATOM 278 C TYR A 21 41.541 -17.415 5.708 1.00 1.00 C ATOM 279 O TYR A 21 42.585 -17.102 5.136 1.00 1.00 O ATOM 280 CB TYR A 21 40.022 -15.482 6.125 1.00 1.00 C ATOM 281 CG TYR A 21 41.118 -14.503 5.782 1.00 1.00 C ATOM 282 CD1 TYR A 21 42.384 -14.636 6.366 1.00 1.00 C ATOM 283 CD2 TYR A 21 40.868 -13.460 4.882 1.00 1.00 C ATOM 284 CE1 TYR A 21 43.400 -13.727 6.048 1.00 1.00 C ATOM 285 CE2 TYR A 21 41.884 -12.550 4.565 1.00 1.00 C ATOM 286 CZ TYR A 21 43.150 -12.684 5.147 1.00 1.00 C ATOM 287 OH TYR A 21 44.152 -11.788 4.835 1.00 1.00 O ATOM 0 H TYR A 21 38.323 -17.267 6.088 1.00 1.00 H new ATOM 0 HA TYR A 21 40.233 -16.538 4.258 1.00 1.00 H new ATOM 0 HB2 TYR A 21 39.048 -15.045 5.903 1.00 1.00 H new ATOM 0 HB3 TYR A 21 40.037 -15.701 7.193 1.00 1.00 H new ATOM 0 HD1 TYR A 21 42.576 -15.440 7.061 1.00 1.00 H new ATOM 0 HD2 TYR A 21 39.891 -13.357 4.432 1.00 1.00 H new ATOM 0 HE1 TYR A 21 44.377 -13.830 6.497 1.00 1.00 H new ATOM 0 HE2 TYR A 21 41.691 -11.745 3.872 1.00 1.00 H new ATOM 0 HH TYR A 21 43.813 -11.128 4.195 1.00 1.00 H new ATOM 297 N THR A 22 41.496 -18.313 6.685 1.00 1.00 N ATOM 298 CA THR A 22 42.703 -18.992 7.141 1.00 1.00 C ATOM 299 C THR A 22 43.079 -20.126 6.192 1.00 1.00 C ATOM 300 O THR A 22 44.232 -20.556 6.154 1.00 1.00 O ATOM 301 CB THR A 22 42.485 -19.553 8.547 1.00 1.00 C ATOM 302 OG1 THR A 22 41.373 -20.437 8.535 1.00 1.00 O ATOM 303 CG2 THR A 22 42.216 -18.405 9.522 1.00 1.00 C ATOM 0 H THR A 22 40.644 -18.587 7.174 1.00 1.00 H new ATOM 0 HA THR A 22 43.517 -18.267 7.158 1.00 1.00 H new ATOM 0 HB THR A 22 43.377 -20.094 8.864 1.00 1.00 H new ATOM 0 HG1 THR A 22 41.233 -20.799 9.435 1.00 1.00 H new ATOM 0 HG21 THR A 22 42.061 -18.807 10.523 1.00 1.00 H new ATOM 0 HG22 THR A 22 43.070 -17.728 9.531 1.00 1.00 H new ATOM 0 HG23 THR A 22 41.325 -17.861 9.207 1.00 1.00 H new ATOM 311 N ASP A 23 42.099 -20.606 5.432 1.00 1.00 N ATOM 312 CA ASP A 23 42.337 -21.694 4.487 1.00 1.00 C ATOM 313 C ASP A 23 42.334 -21.174 3.052 1.00 1.00 C ATOM 314 O ASP A 23 43.301 -21.359 2.315 1.00 1.00 O ATOM 315 CB ASP A 23 41.257 -22.765 4.645 1.00 1.00 C ATOM 316 CG ASP A 23 41.761 -23.884 5.549 1.00 1.00 C ATOM 317 OD1 ASP A 23 41.711 -23.712 6.756 1.00 1.00 O ATOM 318 OD2 ASP A 23 42.190 -24.897 5.022 1.00 1.00 O ATOM 0 H ASP A 23 41.139 -20.262 5.451 1.00 1.00 H new ATOM 0 HA ASP A 23 43.315 -22.126 4.700 1.00 1.00 H new ATOM 0 HB2 ASP A 23 40.354 -22.324 5.068 1.00 1.00 H new ATOM 0 HB3 ASP A 23 40.988 -23.168 3.669 1.00 1.00 H new ATOM 323 N TRP A 24 41.236 -20.530 2.663 1.00 1.00 N ATOM 324 CA TRP A 24 41.106 -19.987 1.313 1.00 1.00 C ATOM 325 C TRP A 24 42.431 -19.406 0.828 1.00 1.00 C ATOM 326 O TRP A 24 42.755 -19.482 -0.356 1.00 1.00 O ATOM 327 CB TRP A 24 40.036 -18.895 1.293 1.00 1.00 C ATOM 328 CG TRP A 24 40.510 -17.754 0.449 1.00 1.00 C ATOM 329 CD1 TRP A 24 40.141 -17.528 -0.833 1.00 1.00 C ATOM 330 CD2 TRP A 24 41.430 -16.682 0.805 1.00 1.00 C ATOM 331 NE1 TRP A 24 40.776 -16.386 -1.286 1.00 1.00 N ATOM 332 CE2 TRP A 24 41.582 -15.828 -0.313 1.00 1.00 C ATOM 333 CE3 TRP A 24 42.141 -16.370 1.979 1.00 1.00 C ATOM 334 CZ2 TRP A 24 42.409 -14.706 -0.270 1.00 1.00 C ATOM 335 CZ3 TRP A 24 42.975 -15.241 2.026 1.00 1.00 C ATOM 336 CH2 TRP A 24 43.109 -14.411 0.903 1.00 1.00 C ATOM 0 H TRP A 24 40.425 -20.372 3.262 1.00 1.00 H new ATOM 0 HA TRP A 24 40.817 -20.800 0.647 1.00 1.00 H new ATOM 0 HB2 TRP A 24 39.102 -19.292 0.896 1.00 1.00 H new ATOM 0 HB3 TRP A 24 39.831 -18.552 2.307 1.00 1.00 H new ATOM 0 HD1 TRP A 24 39.462 -18.139 -1.408 1.00 1.00 H new ATOM 0 HE1 TRP A 24 40.663 -16.003 -2.224 1.00 1.00 H new ATOM 0 HE3 TRP A 24 42.045 -17.003 2.849 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 42.508 -14.070 -1.137 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 43.516 -15.011 2.932 1.00 1.00 H new ATOM 0 HH2 TRP A 24 43.753 -13.545 0.945 1.00 1.00 H new ATOM 347 N LYS A 25 43.190 -18.825 1.749 1.00 1.00 N ATOM 348 CA LYS A 25 44.476 -18.233 1.399 1.00 1.00 C ATOM 349 C LYS A 25 45.344 -19.242 0.653 1.00 1.00 C ATOM 350 O LYS A 25 46.003 -18.899 -0.329 1.00 1.00 O ATOM 351 CB LYS A 25 45.201 -17.772 2.665 1.00 1.00 C ATOM 352 CG LYS A 25 46.197 -16.669 2.306 1.00 1.00 C ATOM 353 CD LYS A 25 47.052 -16.335 3.531 1.00 1.00 C ATOM 354 CE LYS A 25 47.572 -14.900 3.414 1.00 1.00 C ATOM 355 NZ LYS A 25 46.497 -13.949 3.816 1.00 1.00 N ATOM 0 H LYS A 25 42.941 -18.751 2.735 1.00 1.00 H new ATOM 0 HA LYS A 25 44.296 -17.375 0.751 1.00 1.00 H new ATOM 0 HB2 LYS A 25 44.481 -17.404 3.396 1.00 1.00 H new ATOM 0 HB3 LYS A 25 45.722 -18.612 3.126 1.00 1.00 H new ATOM 0 HG2 LYS A 25 46.833 -16.993 1.482 1.00 1.00 H new ATOM 0 HG3 LYS A 25 45.665 -15.780 1.967 1.00 1.00 H new ATOM 0 HD2 LYS A 25 46.462 -16.446 4.441 1.00 1.00 H new ATOM 0 HD3 LYS A 25 47.887 -17.031 3.605 1.00 1.00 H new ATOM 0 HE2 LYS A 25 48.447 -14.766 4.049 1.00 1.00 H new ATOM 0 HE3 LYS A 25 47.887 -14.698 2.390 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 46.591 -13.068 3.271 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 45.568 -14.375 3.627 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 46.581 -13.739 4.831 1.00 1.00 H new ATOM 369 N SER A 26 45.337 -20.483 1.128 1.00 1.00 N ATOM 370 CA SER A 26 46.127 -21.540 0.502 1.00 1.00 C ATOM 371 C SER A 26 45.224 -22.531 -0.226 1.00 1.00 C ATOM 372 O SER A 26 45.691 -23.327 -1.040 1.00 1.00 O ATOM 373 CB SER A 26 46.941 -22.278 1.565 1.00 1.00 C ATOM 374 OG SER A 26 48.037 -21.466 1.966 1.00 1.00 O ATOM 0 H SER A 26 44.797 -20.782 1.940 1.00 1.00 H new ATOM 0 HA SER A 26 46.800 -21.082 -0.223 1.00 1.00 H new ATOM 0 HB2 SER A 26 46.312 -22.510 2.425 1.00 1.00 H new ATOM 0 HB3 SER A 26 47.303 -23.227 1.169 1.00 1.00 H new ATOM 0 HG SER A 26 48.560 -21.936 2.649 1.00 1.00 H new ATOM 380 N SER A 27 43.931 -22.479 0.075 1.00 1.00 N ATOM 381 CA SER A 27 42.972 -23.380 -0.556 1.00 1.00 C ATOM 382 C SER A 27 42.190 -22.655 -1.648 1.00 1.00 C ATOM 383 O SER A 27 41.325 -23.242 -2.298 1.00 1.00 O ATOM 384 CB SER A 27 42.000 -23.923 0.492 1.00 1.00 C ATOM 385 OG SER A 27 42.702 -24.785 1.379 1.00 1.00 O ATOM 0 H SER A 27 43.524 -21.828 0.747 1.00 1.00 H new ATOM 0 HA SER A 27 43.522 -24.206 -1.007 1.00 1.00 H new ATOM 0 HB2 SER A 27 41.548 -23.101 1.047 1.00 1.00 H new ATOM 0 HB3 SER A 27 41.188 -24.464 0.006 1.00 1.00 H new ATOM 0 HG SER A 27 42.083 -25.134 2.054 1.00 1.00 H new ATOM 391 N GLY A 28 42.499 -21.378 -1.842 1.00 1.00 N ATOM 392 CA GLY A 28 41.818 -20.582 -2.857 1.00 1.00 C ATOM 393 C GLY A 28 42.338 -20.918 -4.251 1.00 1.00 C ATOM 394 O GLY A 28 41.935 -20.303 -5.237 1.00 1.00 O ATOM 0 H GLY A 28 43.212 -20.874 -1.314 1.00 1.00 H new ATOM 0 HA2 GLY A 28 40.745 -20.767 -2.810 1.00 1.00 H new ATOM 0 HA3 GLY A 28 41.968 -19.522 -2.654 1.00 1.00 H new ATOM 398 N ALA A 29 43.237 -21.895 -4.321 1.00 1.00 N ATOM 399 CA ALA A 29 43.809 -22.306 -5.598 1.00 1.00 C ATOM 400 C ALA A 29 43.209 -23.632 -6.053 1.00 1.00 C ATOM 401 O ALA A 29 43.481 -24.098 -7.160 1.00 1.00 O ATOM 402 CB ALA A 29 45.326 -22.449 -5.469 1.00 1.00 C ATOM 0 H ALA A 29 43.583 -22.414 -3.514 1.00 1.00 H new ATOM 0 HA ALA A 29 43.578 -21.542 -6.340 1.00 1.00 H new ATOM 0 HB1 ALA A 29 45.745 -22.756 -6.427 1.00 1.00 H new ATOM 0 HB2 ALA A 29 45.758 -21.493 -5.174 1.00 1.00 H new ATOM 0 HB3 ALA A 29 45.558 -23.200 -4.714 1.00 1.00 H new ATOM 408 N LEU A 30 42.396 -24.235 -5.191 1.00 1.00 N ATOM 409 CA LEU A 30 41.763 -25.512 -5.511 1.00 1.00 C ATOM 410 C LEU A 30 40.271 -25.476 -5.194 1.00 1.00 C ATOM 411 O LEU A 30 39.542 -26.420 -5.493 1.00 1.00 O ATOM 412 CB LEU A 30 42.428 -26.635 -4.713 1.00 1.00 C ATOM 413 CG LEU A 30 42.167 -26.423 -3.221 1.00 1.00 C ATOM 414 CD1 LEU A 30 41.145 -27.451 -2.730 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.476 -26.598 -2.446 1.00 1.00 C ATOM 0 H LEU A 30 42.160 -23.864 -4.271 1.00 1.00 H new ATOM 0 HA LEU A 30 41.887 -25.696 -6.578 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.035 -27.602 -5.028 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.500 -26.648 -4.907 1.00 1.00 H new ATOM 0 HG LEU A 30 41.778 -25.418 -3.059 1.00 1.00 H new ATOM 0 HD11 LEU A 30 40.959 -27.300 -1.667 1.00 1.00 H new ATOM 0 HD12 LEU A 30 40.213 -27.330 -3.282 1.00 1.00 H new ATOM 0 HD13 LEU A 30 41.534 -28.456 -2.891 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.292 -26.447 -1.382 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.863 -27.604 -2.608 1.00 1.00 H new ATOM 0 HD23 LEU A 30 44.206 -25.868 -2.795 1.00 1.00 H new ATOM 446 N PRO A 32 38.087 -23.089 -6.389 1.00 1.00 N ATOM 447 CA PRO A 32 37.315 -22.675 -7.601 1.00 1.00 C ATOM 448 C PRO A 32 36.814 -23.875 -8.399 1.00 1.00 C ATOM 449 O PRO A 32 35.762 -23.814 -9.035 1.00 1.00 O ATOM 450 CB PRO A 32 38.314 -21.852 -8.423 1.00 1.00 C ATOM 451 CG PRO A 32 39.381 -21.442 -7.466 1.00 1.00 C ATOM 452 CD PRO A 32 39.451 -22.535 -6.405 1.00 1.00 C ATOM 0 HA PRO A 32 36.419 -22.113 -7.336 1.00 1.00 H new ATOM 0 HB2 PRO A 32 38.727 -22.441 -9.242 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.832 -20.982 -8.868 1.00 1.00 H new ATOM 0 HG2 PRO A 32 40.339 -21.333 -7.975 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.148 -20.477 -7.015 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.190 -23.295 -6.660 1.00 1.00 H new ATOM 0 HD3 PRO A 32 39.732 -22.132 -5.432 1.00 1.00 H new ATOM 460 N ALA A 33 37.575 -24.964 -8.361 1.00 1.00 N ATOM 461 CA ALA A 33 37.197 -26.172 -9.085 1.00 1.00 C ATOM 462 C ALA A 33 35.811 -26.642 -8.654 1.00 1.00 C ATOM 463 O ALA A 33 34.862 -26.607 -9.436 1.00 1.00 O ATOM 464 CB ALA A 33 38.219 -27.280 -8.825 1.00 1.00 C ATOM 0 H ALA A 33 38.450 -25.035 -7.841 1.00 1.00 H new ATOM 0 HA ALA A 33 37.176 -25.943 -10.150 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.928 -28.178 -9.370 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.203 -26.954 -9.162 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.255 -27.499 -7.758 1.00 1.00 H new ATOM 470 N ILE A 34 35.702 -27.081 -7.404 1.00 1.00 N ATOM 471 CA ILE A 34 34.427 -27.554 -6.880 1.00 1.00 C ATOM 472 C ILE A 34 33.360 -26.476 -7.035 1.00 1.00 C ATOM 473 O ILE A 34 32.198 -26.772 -7.311 1.00 1.00 O ATOM 474 CB ILE A 34 34.578 -27.931 -5.403 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.101 -29.369 -5.297 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.225 -27.818 -4.692 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.932 -30.360 -5.307 1.00 1.00 C ATOM 0 H ILE A 34 36.475 -27.119 -6.740 1.00 1.00 H new ATOM 0 HA ILE A 34 34.120 -28.435 -7.444 1.00 1.00 H new ATOM 0 HB ILE A 34 35.284 -27.250 -4.928 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.774 -29.581 -6.128 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.679 -29.487 -4.380 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.342 -28.088 -3.642 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.860 -26.793 -4.765 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.509 -28.492 -5.162 1.00 1.00 H new ATOM 0 HD11 ILE A 34 34.317 -31.377 -5.231 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.275 -30.156 -4.461 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.372 -30.252 -6.236 1.00 1.00 H new ATOM 489 N TYR A 35 33.766 -25.224 -6.855 1.00 1.00 N ATOM 490 CA TYR A 35 32.838 -24.106 -6.978 1.00 1.00 C ATOM 491 C TYR A 35 32.255 -24.051 -8.386 1.00 1.00 C ATOM 492 O TYR A 35 31.047 -24.196 -8.574 1.00 1.00 O ATOM 493 CB TYR A 35 33.559 -22.793 -6.669 1.00 1.00 C ATOM 494 CG TYR A 35 32.763 -22.011 -5.651 1.00 1.00 C ATOM 495 CD1 TYR A 35 32.624 -22.503 -4.347 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.166 -20.797 -6.008 1.00 1.00 C ATOM 497 CE1 TYR A 35 31.888 -21.779 -3.402 1.00 1.00 C ATOM 498 CE2 TYR A 35 31.428 -20.074 -5.063 1.00 1.00 C ATOM 499 CZ TYR A 35 31.290 -20.565 -3.760 1.00 1.00 C ATOM 500 OH TYR A 35 30.563 -19.852 -2.827 1.00 1.00 O ATOM 0 H TYR A 35 34.724 -24.959 -6.625 1.00 1.00 H new ATOM 0 HA TYR A 35 32.026 -24.249 -6.265 1.00 1.00 H new ATOM 0 HB2 TYR A 35 34.559 -22.996 -6.287 1.00 1.00 H new ATOM 0 HB3 TYR A 35 33.679 -22.208 -7.581 1.00 1.00 H new ATOM 0 HD1 TYR A 35 33.084 -23.440 -4.071 1.00 1.00 H new ATOM 0 HD2 TYR A 35 32.275 -20.417 -7.013 1.00 1.00 H new ATOM 0 HE1 TYR A 35 31.781 -22.157 -2.396 1.00 1.00 H new ATOM 0 HE2 TYR A 35 30.966 -19.138 -5.340 1.00 1.00 H new ATOM 0 HH TYR A 35 30.217 -19.033 -3.239 1.00 1.00 H new ATOM 510 N MET A 36 33.122 -23.840 -9.371 1.00 1.00 N ATOM 511 CA MET A 36 32.683 -23.768 -10.760 1.00 1.00 C ATOM 512 C MET A 36 31.845 -24.989 -11.122 1.00 1.00 C ATOM 513 O MET A 36 30.696 -24.862 -11.545 1.00 1.00 O ATOM 514 CB MET A 36 33.897 -23.686 -11.687 1.00 1.00 C ATOM 515 CG MET A 36 34.339 -22.228 -11.824 1.00 1.00 C ATOM 516 SD MET A 36 34.237 -21.413 -10.210 1.00 1.00 S ATOM 517 CE MET A 36 33.090 -20.098 -10.691 1.00 1.00 C ATOM 0 H MET A 36 34.125 -23.717 -9.235 1.00 1.00 H new ATOM 0 HA MET A 36 32.071 -22.874 -10.882 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.713 -24.288 -11.288 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.648 -24.095 -12.666 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.360 -22.180 -12.204 1.00 1.00 H new ATOM 0 HG3 MET A 36 33.706 -21.711 -12.545 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.884 -19.462 -9.830 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.535 -19.499 -11.486 1.00 1.00 H new ATOM 0 HE3 MET A 36 32.159 -20.539 -11.047 1.00 1.00 H new ATOM 527 N LEU A 37 32.427 -26.172 -10.953 1.00 1.00 N ATOM 528 CA LEU A 37 31.722 -27.409 -11.266 1.00 1.00 C ATOM 529 C LEU A 37 30.333 -27.406 -10.637 1.00 1.00 C ATOM 530 O LEU A 37 29.383 -27.942 -11.206 1.00 1.00 O ATOM 531 CB LEU A 37 32.517 -28.610 -10.747 1.00 1.00 C ATOM 532 CG LEU A 37 31.835 -29.907 -11.190 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.805 -30.732 -12.036 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.425 -30.712 -9.955 1.00 1.00 C ATOM 0 H LEU A 37 33.377 -26.300 -10.604 1.00 1.00 H new ATOM 0 HA LEU A 37 31.619 -27.483 -12.349 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.538 -28.575 -11.128 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.581 -28.574 -9.659 1.00 1.00 H new ATOM 0 HG LEU A 37 30.951 -29.669 -11.781 1.00 1.00 H new ATOM 0 HD11 LEU A 37 32.319 -31.655 -12.351 1.00 1.00 H new ATOM 0 HD12 LEU A 37 33.099 -30.159 -12.915 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.690 -30.971 -11.446 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.939 -31.636 -10.268 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.310 -30.949 -9.365 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.733 -30.125 -9.351 1.00 1.00 H new ATOM 546 N VAL A 38 30.223 -26.796 -9.461 1.00 1.00 N ATOM 547 CA VAL A 38 28.944 -26.727 -8.764 1.00 1.00 C ATOM 548 C VAL A 38 28.161 -25.494 -9.201 1.00 1.00 C ATOM 549 O VAL A 38 26.942 -25.432 -9.041 1.00 1.00 O ATOM 550 CB VAL A 38 29.174 -26.680 -7.253 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.858 -26.352 -6.546 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.684 -28.041 -6.773 1.00 1.00 C ATOM 0 H VAL A 38 30.998 -26.346 -8.974 1.00 1.00 H new ATOM 0 HA VAL A 38 28.367 -27.617 -9.015 1.00 1.00 H new ATOM 0 HB VAL A 38 29.912 -25.912 -7.022 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.022 -26.319 -5.469 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.493 -25.383 -6.888 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.120 -27.120 -6.777 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.848 -28.009 -5.696 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.946 -28.809 -7.005 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.622 -28.276 -7.276 1.00 1.00 H new ATOM 562 N PHE A 39 28.869 -24.514 -9.752 1.00 1.00 N ATOM 563 CA PHE A 39 28.228 -23.285 -10.209 1.00 1.00 C ATOM 564 C PHE A 39 27.527 -23.513 -11.544 1.00 1.00 C ATOM 565 O PHE A 39 26.315 -23.326 -11.658 1.00 1.00 O ATOM 566 CB PHE A 39 29.273 -22.177 -10.362 1.00 1.00 C ATOM 567 CG PHE A 39 28.633 -20.838 -10.082 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.203 -20.527 -8.786 1.00 1.00 C ATOM 569 CD2 PHE A 39 28.469 -19.908 -11.114 1.00 1.00 C ATOM 570 CE1 PHE A 39 27.612 -19.286 -8.524 1.00 1.00 C ATOM 571 CE2 PHE A 39 27.877 -18.667 -10.853 1.00 1.00 C ATOM 572 CZ PHE A 39 27.448 -18.355 -9.557 1.00 1.00 C ATOM 0 H PHE A 39 29.879 -24.545 -9.893 1.00 1.00 H new ATOM 0 HA PHE A 39 27.487 -22.985 -9.468 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.102 -22.347 -9.674 1.00 1.00 H new ATOM 0 HB3 PHE A 39 29.687 -22.190 -11.370 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.328 -21.245 -7.989 1.00 1.00 H new ATOM 0 HD2 PHE A 39 28.800 -20.148 -12.114 1.00 1.00 H new ATOM 0 HE1 PHE A 39 27.282 -19.046 -7.524 1.00 1.00 H new ATOM 0 HE2 PHE A 39 27.751 -17.950 -11.651 1.00 1.00 H new ATOM 0 HZ PHE A 39 26.991 -17.398 -9.354 1.00 1.00 H new ATOM 582 N LEU A 40 28.295 -23.916 -12.550 1.00 1.00 N ATOM 583 CA LEU A 40 27.735 -24.164 -13.873 1.00 1.00 C ATOM 584 C LEU A 40 26.732 -25.312 -13.821 1.00 1.00 C ATOM 585 O LEU A 40 26.142 -25.680 -14.838 1.00 1.00 O ATOM 586 CB LEU A 40 28.854 -24.504 -14.861 1.00 1.00 C ATOM 587 CG LEU A 40 29.610 -25.743 -14.374 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.186 -26.958 -15.200 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.115 -25.516 -14.540 1.00 1.00 C ATOM 0 H LEU A 40 29.300 -24.077 -12.476 1.00 1.00 H new ATOM 0 HA LEU A 40 27.222 -23.262 -14.205 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.436 -24.686 -15.851 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.539 -23.661 -14.955 1.00 1.00 H new ATOM 0 HG LEU A 40 29.380 -25.920 -13.323 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.725 -27.840 -14.853 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.114 -27.119 -15.086 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.417 -26.782 -16.251 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.656 -26.397 -14.194 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.343 -25.340 -15.591 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.419 -24.649 -13.953 1.00 1.00 H new ATOM 601 N LEU A 41 26.542 -25.872 -12.631 1.00 1.00 N ATOM 602 CA LEU A 41 25.607 -26.978 -12.458 1.00 1.00 C ATOM 603 C LEU A 41 24.298 -26.480 -11.851 1.00 1.00 C ATOM 604 O LEU A 41 23.218 -26.743 -12.379 1.00 1.00 O ATOM 605 CB LEU A 41 26.219 -28.043 -11.546 1.00 1.00 C ATOM 606 CG LEU A 41 26.695 -29.230 -12.389 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.530 -30.170 -11.518 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.486 -29.992 -12.942 1.00 1.00 C ATOM 0 H LEU A 41 27.019 -25.581 -11.778 1.00 1.00 H new ATOM 0 HA LEU A 41 25.402 -27.412 -13.436 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.055 -27.622 -10.988 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.483 -28.376 -10.814 1.00 1.00 H new ATOM 0 HG LEU A 41 27.300 -28.862 -13.218 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.869 -31.015 -12.117 1.00 1.00 H new ATOM 0 HD12 LEU A 41 28.394 -29.632 -11.127 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.923 -30.533 -10.689 1.00 1.00 H new ATOM 0 HD21 LEU A 41 25.830 -30.835 -13.541 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.878 -30.358 -12.115 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.889 -29.325 -13.564 1.00 1.00 H new ATOM 620 N GLY A 42 24.404 -25.762 -10.738 1.00 1.00 N ATOM 621 CA GLY A 42 23.223 -25.234 -10.066 1.00 1.00 C ATOM 622 C GLY A 42 23.010 -23.764 -10.414 1.00 1.00 C ATOM 623 O GLY A 42 22.186 -23.086 -9.799 1.00 1.00 O ATOM 0 H GLY A 42 25.289 -25.534 -10.285 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.346 -25.812 -10.357 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.334 -25.344 -8.987 1.00 1.00 H new ATOM 627 N THR A 43 23.757 -23.280 -11.402 1.00 1.00 N ATOM 628 CA THR A 43 23.641 -21.888 -11.825 1.00 1.00 C ATOM 629 C THR A 43 23.564 -21.795 -13.346 1.00 1.00 C ATOM 630 O THR A 43 23.910 -20.769 -13.931 1.00 1.00 O ATOM 631 CB THR A 43 24.844 -21.086 -11.324 1.00 1.00 C ATOM 632 OG1 THR A 43 25.349 -21.686 -10.138 1.00 1.00 O ATOM 633 CG2 THR A 43 24.414 -19.649 -11.029 1.00 1.00 C ATOM 0 H THR A 43 24.444 -23.826 -11.921 1.00 1.00 H new ATOM 0 HA THR A 43 22.727 -21.475 -11.399 1.00 1.00 H new ATOM 0 HB THR A 43 25.622 -21.079 -12.088 1.00 1.00 H new ATOM 0 HG1 THR A 43 25.651 -22.597 -10.335 1.00 1.00 H new ATOM 0 HG21 THR A 43 25.272 -19.079 -10.672 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.027 -19.191 -11.939 1.00 1.00 H new ATOM 0 HG23 THR A 43 23.637 -19.651 -10.265 1.00 1.00 H new ATOM 641 N THR A 44 23.106 -22.873 -13.976 1.00 1.00 N ATOM 642 CA THR A 44 22.982 -22.910 -15.430 1.00 1.00 C ATOM 643 C THR A 44 21.592 -23.388 -15.834 1.00 1.00 C ATOM 644 O THR A 44 20.992 -22.862 -16.772 1.00 1.00 O ATOM 645 CB THR A 44 24.039 -23.846 -16.021 1.00 1.00 C ATOM 646 OG1 THR A 44 25.321 -23.245 -15.904 1.00 1.00 O ATOM 647 CG2 THR A 44 23.727 -24.104 -17.496 1.00 1.00 C ATOM 0 H THR A 44 22.816 -23.730 -13.505 1.00 1.00 H new ATOM 0 HA THR A 44 23.135 -21.902 -15.816 1.00 1.00 H new ATOM 0 HB THR A 44 24.030 -24.792 -15.479 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.997 -23.837 -16.295 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.480 -24.771 -17.916 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.744 -24.566 -17.585 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.734 -23.160 -18.040 1.00 1.00 H new ATOM 655 N GLY A 45 21.088 -24.388 -15.116 1.00 1.00 N ATOM 656 CA GLY A 45 19.765 -24.937 -15.399 1.00 1.00 C ATOM 657 C GLY A 45 18.902 -24.939 -14.143 1.00 1.00 C ATOM 658 O GLY A 45 17.894 -25.644 -14.071 1.00 1.00 O ATOM 0 H GLY A 45 21.573 -24.833 -14.337 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.281 -24.348 -16.178 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.862 -25.953 -15.781 1.00 1.00 H new ATOM 662 N ASN A 46 19.307 -24.145 -13.154 1.00 1.00 N ATOM 663 CA ASN A 46 18.569 -24.056 -11.898 1.00 1.00 C ATOM 664 C ASN A 46 18.242 -22.602 -11.574 1.00 1.00 C ATOM 665 O ASN A 46 17.095 -22.262 -11.286 1.00 1.00 O ATOM 666 CB ASN A 46 19.398 -24.658 -10.762 1.00 1.00 C ATOM 667 CG ASN A 46 19.449 -26.176 -10.902 1.00 1.00 C ATOM 668 OD1 ASN A 46 18.603 -26.880 -10.351 1.00 1.00 O ATOM 669 ND2 ASN A 46 20.401 -26.725 -11.605 1.00 1.00 N ATOM 0 H ASN A 46 20.139 -23.557 -13.198 1.00 1.00 H new ATOM 0 HA ASN A 46 17.638 -24.613 -12.004 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.408 -24.249 -10.781 1.00 1.00 H new ATOM 0 HB3 ASN A 46 18.963 -24.388 -9.800 1.00 1.00 H new ATOM 0 HD21 ASN A 46 20.445 -27.740 -11.699 1.00 1.00 H new ATOM 0 HD22 ASN A 46 21.101 -26.140 -12.061 1.00 1.00 H new ATOM 676 N GLY A 47 19.259 -21.747 -11.623 1.00 1.00 N ATOM 677 CA GLY A 47 19.069 -20.331 -11.333 1.00 1.00 C ATOM 678 C GLY A 47 18.192 -19.673 -12.392 1.00 1.00 C ATOM 679 O GLY A 47 17.269 -18.924 -12.071 1.00 1.00 O ATOM 0 H GLY A 47 20.216 -22.008 -11.859 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.610 -20.215 -10.351 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.036 -19.830 -11.294 1.00 1.00 H new ATOM 683 N LEU A 48 18.486 -19.956 -13.657 1.00 1.00 N ATOM 684 CA LEU A 48 17.717 -19.386 -14.756 1.00 1.00 C ATOM 685 C LEU A 48 16.235 -19.702 -14.588 1.00 1.00 C ATOM 686 O LEU A 48 15.389 -18.810 -14.642 1.00 1.00 O ATOM 687 CB LEU A 48 18.219 -19.952 -16.090 1.00 1.00 C ATOM 688 CG LEU A 48 17.528 -19.236 -17.260 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.921 -17.755 -17.281 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.959 -19.891 -18.575 1.00 1.00 C ATOM 0 H LEU A 48 19.246 -20.572 -13.945 1.00 1.00 H new ATOM 0 HA LEU A 48 17.848 -18.304 -14.750 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.299 -19.827 -16.164 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.018 -21.022 -16.139 1.00 1.00 H new ATOM 0 HG LEU A 48 16.448 -19.315 -17.139 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.425 -17.259 -18.115 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.617 -17.285 -16.346 1.00 1.00 H new ATOM 0 HD13 LEU A 48 19.001 -17.667 -17.397 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.472 -19.387 -19.409 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.041 -19.811 -18.684 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.672 -20.943 -18.569 1.00 1.00 H new ATOM 702 N VAL A 49 15.927 -20.979 -14.383 1.00 1.00 N ATOM 703 CA VAL A 49 14.543 -21.401 -14.206 1.00 1.00 C ATOM 704 C VAL A 49 13.918 -20.698 -13.005 1.00 1.00 C ATOM 705 O VAL A 49 12.994 -19.898 -13.153 1.00 1.00 O ATOM 706 CB VAL A 49 14.479 -22.916 -14.002 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.159 -23.286 -13.325 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.569 -23.616 -15.360 1.00 1.00 C ATOM 0 H VAL A 49 16.611 -21.734 -14.336 1.00 1.00 H new ATOM 0 HA VAL A 49 13.984 -21.132 -15.102 1.00 1.00 H new ATOM 0 HB VAL A 49 15.310 -23.233 -13.372 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.114 -24.365 -13.180 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.094 -22.787 -12.358 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.327 -22.970 -13.953 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.524 -24.696 -15.217 1.00 1.00 H new ATOM 0 HG22 VAL A 49 13.737 -23.298 -15.989 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.510 -23.353 -15.843 1.00 1.00 H new ATOM 718 N LEU A 50 14.429 -21.001 -11.816 1.00 1.00 N ATOM 719 CA LEU A 50 13.915 -20.391 -10.596 1.00 1.00 C ATOM 720 C LEU A 50 13.808 -18.879 -10.760 1.00 1.00 C ATOM 721 O LEU A 50 12.963 -18.235 -10.139 1.00 1.00 O ATOM 722 CB LEU A 50 14.837 -20.715 -9.420 1.00 1.00 C ATOM 723 CG LEU A 50 14.501 -22.104 -8.875 1.00 1.00 C ATOM 724 CD1 LEU A 50 15.759 -22.736 -8.277 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.430 -21.980 -7.790 1.00 1.00 C ATOM 0 H LEU A 50 15.193 -21.661 -11.672 1.00 1.00 H new ATOM 0 HA LEU A 50 12.922 -20.796 -10.399 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.878 -20.681 -9.740 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.720 -19.967 -8.636 1.00 1.00 H new ATOM 0 HG LEU A 50 14.129 -22.731 -9.685 1.00 1.00 H new ATOM 0 HD11 LEU A 50 15.519 -23.726 -7.889 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.524 -22.824 -9.049 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.131 -22.109 -7.467 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.190 -22.970 -7.401 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.803 -21.353 -6.981 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.533 -21.529 -8.214 1.00 1.00 H new ATOM 737 N TRP A 51 14.669 -18.318 -11.604 1.00 1.00 N ATOM 738 CA TRP A 51 14.662 -16.880 -11.844 1.00 1.00 C ATOM 739 C TRP A 51 13.531 -16.504 -12.796 1.00 1.00 C ATOM 740 O TRP A 51 12.775 -15.568 -12.536 1.00 1.00 O ATOM 741 CB TRP A 51 16.002 -16.445 -12.443 1.00 1.00 C ATOM 742 CG TRP A 51 15.928 -15.004 -12.832 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.241 -13.964 -12.025 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.522 -14.426 -14.106 1.00 1.00 C ATOM 745 NE1 TRP A 51 16.053 -12.785 -12.723 1.00 1.00 N ATOM 746 CE2 TRP A 51 15.610 -13.018 -14.010 1.00 1.00 C ATOM 747 CE3 TRP A 51 15.089 -14.982 -15.324 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.282 -12.188 -15.083 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.758 -14.151 -16.406 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.853 -12.757 -16.286 1.00 1.00 C ATOM 0 H TRP A 51 15.375 -18.833 -12.129 1.00 1.00 H new ATOM 0 HA TRP A 51 14.507 -16.371 -10.893 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.803 -16.597 -11.719 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.239 -17.056 -13.314 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.582 -14.042 -11.003 1.00 1.00 H new ATOM 0 HE1 TRP A 51 16.221 -11.857 -12.335 1.00 1.00 H new ATOM 0 HE3 TRP A 51 15.011 -16.054 -15.427 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.359 -11.115 -14.985 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.428 -14.588 -17.337 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.595 -12.124 -17.122 1.00 1.00 H new ATOM 761 N THR A 52 13.419 -17.241 -13.895 1.00 1.00 N ATOM 762 CA THR A 52 12.374 -16.977 -14.876 1.00 1.00 C ATOM 763 C THR A 52 10.998 -17.233 -14.269 1.00 1.00 C ATOM 764 O THR A 52 10.114 -16.379 -14.328 1.00 1.00 O ATOM 765 CB THR A 52 12.568 -17.871 -16.103 1.00 1.00 C ATOM 766 OG1 THR A 52 13.707 -17.432 -16.830 1.00 1.00 O ATOM 767 CG2 THR A 52 11.328 -17.793 -16.994 1.00 1.00 C ATOM 0 H THR A 52 14.034 -18.021 -14.128 1.00 1.00 H new ATOM 0 HA THR A 52 12.439 -15.932 -15.178 1.00 1.00 H new ATOM 0 HB THR A 52 12.717 -18.902 -15.783 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.814 -16.464 -16.718 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.467 -18.430 -17.868 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.456 -18.130 -16.434 1.00 1.00 H new ATOM 0 HG23 THR A 52 11.176 -16.763 -17.317 1.00 1.00 H new ATOM 775 N VAL A 53 10.827 -18.414 -13.684 1.00 1.00 N ATOM 776 CA VAL A 53 9.554 -18.771 -13.067 1.00 1.00 C ATOM 777 C VAL A 53 9.118 -17.689 -12.084 1.00 1.00 C ATOM 778 O VAL A 53 8.004 -17.171 -12.172 1.00 1.00 O ATOM 779 CB VAL A 53 9.687 -20.107 -12.332 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.429 -20.359 -11.500 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.856 -21.234 -13.353 1.00 1.00 C ATOM 0 H VAL A 53 11.546 -19.135 -13.624 1.00 1.00 H new ATOM 0 HA VAL A 53 8.802 -18.862 -13.851 1.00 1.00 H new ATOM 0 HB VAL A 53 10.557 -20.076 -11.675 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.524 -21.310 -10.977 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.306 -19.556 -10.774 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.559 -20.391 -12.156 1.00 1.00 H new ATOM 0 HG21 VAL A 53 9.951 -22.186 -12.831 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.986 -21.265 -14.009 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.752 -21.055 -13.947 1.00 1.00 H new ATOM 791 N PHE A 54 10.004 -17.351 -11.152 1.00 1.00 N ATOM 792 CA PHE A 54 9.701 -16.326 -10.162 1.00 1.00 C ATOM 793 C PHE A 54 9.157 -15.074 -10.840 1.00 1.00 C ATOM 794 O PHE A 54 8.149 -14.511 -10.413 1.00 1.00 O ATOM 795 CB PHE A 54 10.963 -15.975 -9.372 1.00 1.00 C ATOM 796 CG PHE A 54 11.026 -16.816 -8.120 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.751 -18.187 -8.184 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.359 -16.225 -6.896 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.809 -18.967 -7.022 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.417 -17.005 -5.734 1.00 1.00 C ATOM 801 CZ PHE A 54 11.142 -18.377 -5.798 1.00 1.00 C ATOM 0 H PHE A 54 10.930 -17.769 -11.062 1.00 1.00 H new ATOM 0 HA PHE A 54 8.944 -16.715 -9.481 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.848 -16.149 -9.984 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.959 -14.917 -9.112 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.494 -18.643 -9.129 1.00 1.00 H new ATOM 0 HD2 PHE A 54 11.571 -15.167 -6.847 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.596 -20.025 -7.071 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.674 -16.549 -4.789 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.187 -18.979 -4.903 1.00 1.00 H new ATOM 811 N ARG A 55 9.833 -14.645 -11.900 1.00 1.00 N ATOM 812 CA ARG A 55 9.411 -13.459 -12.636 1.00 1.00 C ATOM 813 C ARG A 55 8.199 -13.775 -13.507 1.00 1.00 C ATOM 814 O ARG A 55 7.399 -12.892 -13.817 1.00 1.00 O ATOM 815 CB ARG A 55 10.558 -12.960 -13.517 1.00 1.00 C ATOM 816 CG ARG A 55 11.187 -11.717 -12.882 1.00 1.00 C ATOM 817 CD ARG A 55 12.521 -11.414 -13.566 1.00 1.00 C ATOM 818 NE ARG A 55 12.616 -12.135 -14.830 1.00 1.00 N ATOM 819 CZ ARG A 55 12.077 -11.646 -15.943 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.453 -10.500 -15.918 1.00 1.00 N ATOM 821 NH2 ARG A 55 12.172 -12.312 -17.062 1.00 1.00 N ATOM 0 H ARG A 55 10.670 -15.097 -12.267 1.00 1.00 H new ATOM 0 HA ARG A 55 9.138 -12.684 -11.920 1.00 1.00 H new ATOM 0 HB2 ARG A 55 11.309 -13.742 -13.632 1.00 1.00 H new ATOM 0 HB3 ARG A 55 10.188 -12.724 -14.515 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.514 -10.865 -12.980 1.00 1.00 H new ATOM 0 HG3 ARG A 55 11.342 -11.879 -11.815 1.00 1.00 H new ATOM 0 HD2 ARG A 55 12.612 -10.342 -13.743 1.00 1.00 H new ATOM 0 HD3 ARG A 55 13.346 -11.700 -12.913 1.00 1.00 H new ATOM 0 HE ARG A 55 13.104 -13.030 -14.861 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.379 -9.979 -15.044 1.00 1.00 H new ATOM 0 HH12 ARG A 55 11.040 -10.126 -16.772 1.00 1.00 H new ATOM 0 HH21 ARG A 55 12.660 -13.208 -17.083 1.00 1.00 H new ATOM 0 HH22 ARG A 55 11.758 -11.937 -17.916 1.00 1.00 H new ATOM 835 N LYS A 56 8.071 -15.038 -13.895 1.00 1.00 N ATOM 836 CA LYS A 56 6.953 -15.463 -14.729 1.00 1.00 C ATOM 837 C LYS A 56 5.630 -15.250 -14.000 1.00 1.00 C ATOM 838 O LYS A 56 4.733 -14.577 -14.505 1.00 1.00 O ATOM 839 CB LYS A 56 7.106 -16.941 -15.093 1.00 1.00 C ATOM 840 CG LYS A 56 6.197 -17.272 -16.277 1.00 1.00 C ATOM 841 CD LYS A 56 7.029 -17.320 -17.561 1.00 1.00 C ATOM 842 CE LYS A 56 6.096 -17.370 -18.773 1.00 1.00 C ATOM 843 NZ LYS A 56 5.333 -18.651 -18.759 1.00 1.00 N ATOM 0 H LYS A 56 8.723 -15.782 -13.647 1.00 1.00 H new ATOM 0 HA LYS A 56 6.954 -14.863 -15.639 1.00 1.00 H new ATOM 0 HB2 LYS A 56 8.144 -17.159 -15.346 1.00 1.00 H new ATOM 0 HB3 LYS A 56 6.849 -17.566 -14.238 1.00 1.00 H new ATOM 0 HG2 LYS A 56 5.704 -18.231 -16.114 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.412 -16.521 -16.368 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.674 -16.444 -17.622 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.679 -18.195 -17.553 1.00 1.00 H new ATOM 0 HE2 LYS A 56 5.409 -16.524 -18.752 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.673 -17.288 -19.694 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 4.856 -18.781 -19.674 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.987 -19.443 -18.594 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 4.623 -18.624 -17.999 1.00 1.00 H new ATOM 857 N LYS A 57 5.518 -15.828 -12.808 1.00 1.00 N ATOM 858 CA LYS A 57 4.301 -15.696 -12.017 1.00 1.00 C ATOM 859 C LYS A 57 4.323 -14.397 -11.215 1.00 1.00 C ATOM 860 O LYS A 57 3.294 -13.952 -10.709 1.00 1.00 O ATOM 861 CB LYS A 57 4.165 -16.885 -11.064 1.00 1.00 C ATOM 862 CG LYS A 57 3.742 -18.125 -11.853 1.00 1.00 C ATOM 863 CD LYS A 57 4.422 -19.362 -11.262 1.00 1.00 C ATOM 864 CE LYS A 57 4.041 -19.500 -9.787 1.00 1.00 C ATOM 865 NZ LYS A 57 5.122 -18.922 -8.940 1.00 1.00 N ATOM 0 H LYS A 57 6.250 -16.388 -12.372 1.00 1.00 H new ATOM 0 HA LYS A 57 3.448 -15.677 -12.696 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.112 -17.069 -10.557 1.00 1.00 H new ATOM 0 HB3 LYS A 57 3.428 -16.663 -10.292 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.659 -18.240 -11.817 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.016 -18.013 -12.902 1.00 1.00 H new ATOM 0 HD2 LYS A 57 4.119 -20.253 -11.811 1.00 1.00 H new ATOM 0 HD3 LYS A 57 5.504 -19.278 -11.362 1.00 1.00 H new ATOM 0 HE2 LYS A 57 3.099 -18.987 -9.594 1.00 1.00 H new ATOM 0 HE3 LYS A 57 3.889 -20.550 -9.536 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 5.268 -19.524 -8.105 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 6.004 -18.872 -9.489 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.850 -17.966 -8.635 1.00 1.00 H new ATOM 879 N GLY A 58 5.504 -13.798 -11.104 1.00 1.00 N ATOM 880 CA GLY A 58 5.649 -12.551 -10.362 1.00 1.00 C ATOM 881 C GLY A 58 5.197 -11.362 -11.203 1.00 1.00 C ATOM 882 O GLY A 58 4.726 -10.357 -10.670 1.00 1.00 O ATOM 0 H GLY A 58 6.368 -14.152 -11.515 1.00 1.00 H new ATOM 0 HA2 GLY A 58 5.061 -12.598 -9.446 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.690 -12.418 -10.066 1.00 1.00 H new ATOM 886 N HIS A 59 5.343 -11.485 -12.517 1.00 1.00 N ATOM 887 CA HIS A 59 4.947 -10.413 -13.424 1.00 1.00 C ATOM 888 C HIS A 59 3.497 -10.010 -13.174 1.00 1.00 C ATOM 889 O HIS A 59 3.063 -8.937 -13.594 1.00 1.00 O ATOM 890 CB HIS A 59 5.108 -10.870 -14.875 1.00 1.00 C ATOM 891 CG HIS A 59 3.790 -10.748 -15.588 1.00 1.00 C ATOM 892 ND1 HIS A 59 3.318 -9.536 -16.069 1.00 1.00 N ATOM 893 CD2 HIS A 59 2.830 -11.677 -15.906 1.00 1.00 C ATOM 894 CE1 HIS A 59 2.124 -9.766 -16.645 1.00 1.00 C ATOM 895 NE2 HIS A 59 1.780 -11.054 -16.574 1.00 1.00 N ATOM 0 H HIS A 59 5.730 -12.310 -12.976 1.00 1.00 H new ATOM 0 HA HIS A 59 5.589 -9.552 -13.242 1.00 1.00 H new ATOM 0 HB2 HIS A 59 5.862 -10.264 -15.377 1.00 1.00 H new ATOM 0 HB3 HIS A 59 5.456 -11.902 -14.906 1.00 1.00 H new ATOM 0 HD2 HIS A 59 2.882 -12.730 -15.673 1.00 1.00 H new ATOM 0 HE1 HIS A 59 1.518 -9.002 -17.108 1.00 1.00 H new ATOM 0 HE2 HIS A 59 0.930 -11.488 -16.933 1.00 1.00 H new