USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 336 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 16 THR OG1 : rot 34:sc= 0.00078 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 147:sc= -0.328 (180deg=-1.24) USER MOD Single : A 23 ASN : amide:sc=-0.00544 K(o=-0.0054,f=-0.56) USER MOD Single : A 25 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0076) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0073 X(o=-0.0073,f=-0.025) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -81:sc= -0.291 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.543 K(o=-0.54,f=-0.01) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.447 K(o=-0.45,f=-3.4!) USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -42:sc= 0.791 USER MOD Single : A 53 ASN : amide:sc= -0.0403! C(o=-0.04!,f=-6!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 211 N THR A 16 22.002 -0.754 -1.114 1.00 0.00 N ATOM 212 CA THR A 16 20.679 -1.430 -1.231 1.00 0.00 C ATOM 213 C THR A 16 19.815 -1.108 -0.007 1.00 0.00 C ATOM 214 O THR A 16 18.602 -1.101 -0.077 1.00 0.00 O ATOM 215 CB THR A 16 20.997 -2.926 -1.295 1.00 0.00 C ATOM 216 OG1 THR A 16 21.461 -3.252 -2.598 1.00 0.00 O ATOM 217 CG2 THR A 16 19.737 -3.735 -0.985 1.00 0.00 C ATOM 0 HA THR A 16 20.121 -1.101 -2.108 1.00 0.00 H new ATOM 0 HB THR A 16 21.767 -3.165 -0.561 1.00 0.00 H new ATOM 0 HG1 THR A 16 21.973 -2.499 -2.961 1.00 0.00 H new ATOM 0 HG21 THR A 16 19.967 -4.799 -1.032 1.00 0.00 H new ATOM 0 HG22 THR A 16 19.380 -3.484 0.014 1.00 0.00 H new ATOM 0 HG23 THR A 16 18.964 -3.499 -1.716 1.00 0.00 H new ATOM 225 N GLU A 17 20.429 -0.840 1.114 1.00 0.00 N ATOM 226 CA GLU A 17 19.643 -0.519 2.334 1.00 0.00 C ATOM 227 C GLU A 17 18.826 0.755 2.105 1.00 0.00 C ATOM 228 O GLU A 17 17.676 0.844 2.487 1.00 0.00 O ATOM 229 CB GLU A 17 20.688 -0.302 3.440 1.00 0.00 C ATOM 230 CG GLU A 17 20.301 -1.049 4.732 1.00 0.00 C ATOM 231 CD GLU A 17 18.777 -1.109 4.883 1.00 0.00 C ATOM 232 OE1 GLU A 17 18.162 -0.055 4.903 1.00 0.00 O ATOM 233 OE2 GLU A 17 18.253 -2.206 4.976 1.00 0.00 O ATOM 0 H GLU A 17 21.442 -0.830 1.235 1.00 0.00 H new ATOM 0 HA GLU A 17 18.939 -1.309 2.596 1.00 0.00 H new ATOM 0 HB2 GLU A 17 21.662 -0.648 3.095 1.00 0.00 H new ATOM 0 HB3 GLU A 17 20.784 0.764 3.648 1.00 0.00 H new ATOM 0 HG2 GLU A 17 20.710 -2.059 4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.738 -0.546 5.595 1.00 0.00 H new ATOM 240 N ARG A 18 19.411 1.741 1.480 1.00 0.00 N ATOM 241 CA ARG A 18 18.666 3.006 1.223 1.00 0.00 C ATOM 242 C ARG A 18 17.629 2.784 0.120 1.00 0.00 C ATOM 243 O ARG A 18 16.501 3.228 0.217 1.00 0.00 O ATOM 244 CB ARG A 18 19.730 4.008 0.772 1.00 0.00 C ATOM 245 CG ARG A 18 19.053 5.206 0.101 1.00 0.00 C ATOM 246 CD ARG A 18 18.230 5.974 1.137 1.00 0.00 C ATOM 247 NE ARG A 18 18.948 7.267 1.314 1.00 0.00 N ATOM 248 CZ ARG A 18 20.205 7.273 1.664 1.00 0.00 C ATOM 249 NH1 ARG A 18 20.549 6.902 2.866 1.00 0.00 N ATOM 250 NH2 ARG A 18 21.117 7.651 0.811 1.00 0.00 N ATOM 0 H ARG A 18 20.371 1.725 1.137 1.00 0.00 H new ATOM 0 HA ARG A 18 18.126 3.359 2.102 1.00 0.00 H new ATOM 0 HB2 ARG A 18 20.317 4.341 1.628 1.00 0.00 H new ATOM 0 HB3 ARG A 18 20.422 3.532 0.077 1.00 0.00 H new ATOM 0 HG2 ARG A 18 19.804 5.861 -0.341 1.00 0.00 H new ATOM 0 HG3 ARG A 18 18.410 4.866 -0.711 1.00 0.00 H new ATOM 0 HD2 ARG A 18 17.209 6.133 0.791 1.00 0.00 H new ATOM 0 HD3 ARG A 18 18.166 5.425 2.077 1.00 0.00 H new ATOM 0 HE ARG A 18 18.457 8.148 1.162 1.00 0.00 H new ATOM 0 HH11 ARG A 18 19.835 6.607 3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 18 21.532 6.907 3.140 1.00 0.00 H new ATOM 0 HH21 ARG A 18 20.847 7.942 -0.129 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.100 7.656 1.084 1.00 0.00 H new ATOM 264 N MET A 19 17.999 2.097 -0.926 1.00 0.00 N ATOM 265 CA MET A 19 17.030 1.845 -2.029 1.00 0.00 C ATOM 266 C MET A 19 15.850 1.023 -1.509 1.00 0.00 C ATOM 267 O MET A 19 14.707 1.300 -1.813 1.00 0.00 O ATOM 268 CB MET A 19 17.815 1.057 -3.078 1.00 0.00 C ATOM 269 CG MET A 19 17.834 1.836 -4.394 1.00 0.00 C ATOM 270 SD MET A 19 18.783 3.362 -4.179 1.00 0.00 S ATOM 271 CE MET A 19 18.360 4.119 -5.767 1.00 0.00 C ATOM 0 H MET A 19 18.928 1.700 -1.064 1.00 0.00 H new ATOM 0 HA MET A 19 16.621 2.767 -2.441 1.00 0.00 H new ATOM 0 HB2 MET A 19 18.834 0.884 -2.731 1.00 0.00 H new ATOM 0 HB3 MET A 19 17.359 0.078 -3.229 1.00 0.00 H new ATOM 0 HG2 MET A 19 18.277 1.228 -5.183 1.00 0.00 H new ATOM 0 HG3 MET A 19 16.816 2.069 -4.706 1.00 0.00 H new ATOM 0 HE1 MET A 19 18.849 5.090 -5.849 1.00 0.00 H new ATOM 0 HE2 MET A 19 18.696 3.474 -6.579 1.00 0.00 H new ATOM 0 HE3 MET A 19 17.280 4.250 -5.831 1.00 0.00 H new ATOM 281 N MET A 20 16.116 0.018 -0.719 1.00 0.00 N ATOM 282 CA MET A 20 15.002 -0.809 -0.175 1.00 0.00 C ATOM 283 C MET A 20 14.104 0.062 0.704 1.00 0.00 C ATOM 284 O MET A 20 12.893 0.000 0.628 1.00 0.00 O ATOM 285 CB MET A 20 15.680 -1.899 0.656 1.00 0.00 C ATOM 286 CG MET A 20 15.031 -3.250 0.351 1.00 0.00 C ATOM 287 SD MET A 20 13.338 -3.265 0.992 1.00 0.00 S ATOM 288 CE MET A 20 12.491 -3.229 -0.607 1.00 0.00 C ATOM 0 H MET A 20 17.052 -0.265 -0.428 1.00 0.00 H new ATOM 0 HA MET A 20 14.375 -1.237 -0.957 1.00 0.00 H new ATOM 0 HB2 MET A 20 16.745 -1.935 0.428 1.00 0.00 H new ATOM 0 HB3 MET A 20 15.589 -1.671 1.718 1.00 0.00 H new ATOM 0 HG2 MET A 20 15.026 -3.428 -0.724 1.00 0.00 H new ATOM 0 HG3 MET A 20 15.610 -4.054 0.805 1.00 0.00 H new ATOM 0 HE1 MET A 20 11.559 -3.791 -0.538 1.00 0.00 H new ATOM 0 HE2 MET A 20 12.273 -2.197 -0.880 1.00 0.00 H new ATOM 0 HE3 MET A 20 13.130 -3.678 -1.367 1.00 0.00 H new ATOM 298 N ARG A 21 14.691 0.877 1.537 1.00 0.00 N ATOM 299 CA ARG A 21 13.880 1.757 2.417 1.00 0.00 C ATOM 300 C ARG A 21 12.935 2.615 1.572 1.00 0.00 C ATOM 301 O ARG A 21 11.799 2.846 1.936 1.00 0.00 O ATOM 302 CB ARG A 21 14.897 2.636 3.146 1.00 0.00 C ATOM 303 CG ARG A 21 14.163 3.606 4.072 1.00 0.00 C ATOM 304 CD ARG A 21 15.172 4.559 4.717 1.00 0.00 C ATOM 305 NE ARG A 21 15.882 3.736 5.735 1.00 0.00 N ATOM 306 CZ ARG A 21 16.596 4.315 6.660 1.00 0.00 C ATOM 307 NH1 ARG A 21 17.640 5.026 6.330 1.00 0.00 N ATOM 308 NH2 ARG A 21 16.267 4.184 7.916 1.00 0.00 N ATOM 0 H ARG A 21 15.701 0.970 1.644 1.00 0.00 H new ATOM 0 HA ARG A 21 13.261 1.191 3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.583 2.015 3.722 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.498 3.190 2.425 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.421 4.172 3.509 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.625 3.053 4.842 1.00 0.00 H new ATOM 0 HD2 ARG A 21 15.866 4.958 3.978 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.672 5.411 5.177 1.00 0.00 H new ATOM 0 HE ARG A 21 15.810 2.719 5.709 1.00 0.00 H new ATOM 0 HH11 ARG A 21 17.897 5.129 5.348 1.00 0.00 H new ATOM 0 HH12 ARG A 21 18.198 5.479 7.054 1.00 0.00 H new ATOM 0 HH21 ARG A 21 15.451 3.629 8.174 1.00 0.00 H new ATOM 0 HH22 ARG A 21 16.826 4.637 8.639 1.00 0.00 H new ATOM 322 N ILE A 22 13.396 3.089 0.445 1.00 0.00 N ATOM 323 CA ILE A 22 12.522 3.930 -0.422 1.00 0.00 C ATOM 324 C ILE A 22 11.364 3.094 -0.973 1.00 0.00 C ATOM 325 O ILE A 22 10.208 3.431 -0.807 1.00 0.00 O ATOM 326 CB ILE A 22 13.430 4.405 -1.556 1.00 0.00 C ATOM 327 CG1 ILE A 22 14.377 5.487 -1.032 1.00 0.00 C ATOM 328 CG2 ILE A 22 12.576 4.981 -2.687 1.00 0.00 C ATOM 329 CD1 ILE A 22 13.564 6.701 -0.578 1.00 0.00 C ATOM 0 H ILE A 22 14.338 2.930 0.088 1.00 0.00 H new ATOM 0 HA ILE A 22 12.079 4.765 0.121 1.00 0.00 H new ATOM 0 HB ILE A 22 14.011 3.563 -1.932 1.00 0.00 H new ATOM 0 HG12 ILE A 22 14.965 5.099 -0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 22 15.081 5.778 -1.812 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.224 5.320 -3.496 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.901 4.212 -3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.994 5.823 -2.311 1.00 0.00 H new ATOM 0 HD11 ILE A 22 14.238 7.472 -0.205 1.00 0.00 H new ATOM 0 HD12 ILE A 22 12.995 7.094 -1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 22 12.878 6.404 0.215 1.00 0.00 H new ATOM 341 N ASN A 23 11.666 2.006 -1.628 1.00 0.00 N ATOM 342 CA ASN A 23 10.582 1.149 -2.188 1.00 0.00 C ATOM 343 C ASN A 23 9.639 0.694 -1.071 1.00 0.00 C ATOM 344 O ASN A 23 8.476 0.427 -1.297 1.00 0.00 O ATOM 345 CB ASN A 23 11.304 -0.050 -2.803 1.00 0.00 C ATOM 346 CG ASN A 23 11.537 0.204 -4.294 1.00 0.00 C ATOM 347 OD1 ASN A 23 11.704 1.333 -4.711 1.00 0.00 O ATOM 348 ND2 ASN A 23 11.556 -0.806 -5.120 1.00 0.00 N ATOM 0 H ASN A 23 12.615 1.674 -1.799 1.00 0.00 H new ATOM 0 HA ASN A 23 9.973 1.678 -2.921 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.256 -0.213 -2.298 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.711 -0.954 -2.666 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.711 -0.648 -6.116 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.416 -1.754 -4.770 1.00 0.00 H new ATOM 355 N TRP A 24 10.133 0.604 0.134 1.00 0.00 N ATOM 356 CA TRP A 24 9.265 0.167 1.265 1.00 0.00 C ATOM 357 C TRP A 24 8.298 1.289 1.651 1.00 0.00 C ATOM 358 O TRP A 24 7.140 1.055 1.932 1.00 0.00 O ATOM 359 CB TRP A 24 10.229 -0.131 2.413 1.00 0.00 C ATOM 360 CG TRP A 24 9.752 -1.332 3.166 1.00 0.00 C ATOM 361 CD1 TRP A 24 9.378 -2.503 2.602 1.00 0.00 C ATOM 362 CD2 TRP A 24 9.593 -1.500 4.604 1.00 0.00 C ATOM 363 NE1 TRP A 24 8.998 -3.379 3.603 1.00 0.00 N ATOM 364 CE2 TRP A 24 9.114 -2.807 4.855 1.00 0.00 C ATOM 365 CE3 TRP A 24 9.816 -0.653 5.705 1.00 0.00 C ATOM 366 CZ2 TRP A 24 8.865 -3.259 6.151 1.00 0.00 C ATOM 367 CZ3 TRP A 24 9.566 -1.104 7.011 1.00 0.00 C ATOM 368 CH2 TRP A 24 9.092 -2.405 7.234 1.00 0.00 C ATOM 0 H TRP A 24 11.099 0.814 0.384 1.00 0.00 H new ATOM 0 HA TRP A 24 8.658 -0.701 1.009 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.232 -0.307 2.024 1.00 0.00 H new ATOM 0 HB3 TRP A 24 10.293 0.728 3.081 1.00 0.00 H new ATOM 0 HD1 TRP A 24 9.376 -2.719 1.544 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.672 -4.331 3.437 1.00 0.00 H new ATOM 0 HE3 TRP A 24 10.182 0.350 5.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 8.499 -4.262 6.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.740 -0.445 7.849 1.00 0.00 H new ATOM 0 HH2 TRP A 24 8.903 -2.746 8.241 1.00 0.00 H new ATOM 379 N LYS A 25 8.766 2.508 1.667 1.00 0.00 N ATOM 380 CA LYS A 25 7.872 3.644 2.035 1.00 0.00 C ATOM 381 C LYS A 25 6.763 3.800 0.991 1.00 0.00 C ATOM 382 O LYS A 25 5.619 4.043 1.319 1.00 0.00 O ATOM 383 CB LYS A 25 8.780 4.875 2.045 1.00 0.00 C ATOM 384 CG LYS A 25 7.922 6.142 2.025 1.00 0.00 C ATOM 385 CD LYS A 25 8.715 7.304 2.627 1.00 0.00 C ATOM 386 CE LYS A 25 8.903 8.395 1.570 1.00 0.00 C ATOM 387 NZ LYS A 25 10.011 7.904 0.704 1.00 0.00 N ATOM 0 H LYS A 25 9.727 2.766 1.442 1.00 0.00 H new ATOM 0 HA LYS A 25 7.383 3.493 2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.413 4.866 2.932 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.443 4.858 1.180 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.628 6.379 1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.004 5.982 2.591 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.189 7.708 3.492 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.685 6.953 2.979 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.990 8.549 0.994 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.155 9.351 2.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.245 8.628 -0.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.848 7.709 1.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.714 7.031 0.222 1.00 0.00 H new ATOM 401 N LYS A 26 7.093 3.660 -0.265 1.00 0.00 N ATOM 402 CA LYS A 26 6.055 3.799 -1.327 1.00 0.00 C ATOM 403 C LYS A 26 5.085 2.616 -1.272 1.00 0.00 C ATOM 404 O LYS A 26 3.905 2.779 -1.030 1.00 0.00 O ATOM 405 CB LYS A 26 6.833 3.796 -2.643 1.00 0.00 C ATOM 406 CG LYS A 26 5.876 4.078 -3.803 1.00 0.00 C ATOM 407 CD LYS A 26 5.462 5.550 -3.777 1.00 0.00 C ATOM 408 CE LYS A 26 5.188 6.029 -5.204 1.00 0.00 C ATOM 409 NZ LYS A 26 4.221 7.152 -5.054 1.00 0.00 N ATOM 0 H LYS A 26 8.034 3.456 -0.601 1.00 0.00 H new ATOM 0 HA LYS A 26 5.459 4.704 -1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.619 4.551 -2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.321 2.832 -2.787 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.358 3.842 -4.752 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.995 3.440 -3.725 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.571 5.677 -3.162 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.250 6.152 -3.325 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.105 6.360 -5.692 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.772 5.229 -5.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.984 7.534 -5.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.356 6.806 -4.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.647 7.902 -4.473 1.00 0.00 H new ATOM 423 N TRP A 27 5.574 1.426 -1.496 1.00 0.00 N ATOM 424 CA TRP A 27 4.683 0.233 -1.458 1.00 0.00 C ATOM 425 C TRP A 27 3.719 0.331 -0.272 1.00 0.00 C ATOM 426 O TRP A 27 2.517 0.246 -0.428 1.00 0.00 O ATOM 427 CB TRP A 27 5.624 -0.959 -1.288 1.00 0.00 C ATOM 428 CG TRP A 27 5.359 -1.961 -2.365 1.00 0.00 C ATOM 429 CD1 TRP A 27 6.311 -2.616 -3.069 1.00 0.00 C ATOM 430 CD2 TRP A 27 4.077 -2.434 -2.872 1.00 0.00 C ATOM 431 NE1 TRP A 27 5.695 -3.460 -3.976 1.00 0.00 N ATOM 432 CE2 TRP A 27 4.319 -3.384 -3.893 1.00 0.00 C ATOM 433 CE3 TRP A 27 2.741 -2.134 -2.549 1.00 0.00 C ATOM 434 CZ2 TRP A 27 3.273 -4.013 -4.569 1.00 0.00 C ATOM 435 CZ3 TRP A 27 1.686 -2.766 -3.227 1.00 0.00 C ATOM 436 CH2 TRP A 27 1.952 -3.704 -4.235 1.00 0.00 C ATOM 0 H TRP A 27 6.553 1.229 -1.704 1.00 0.00 H new ATOM 0 HA TRP A 27 4.072 0.144 -2.357 1.00 0.00 H new ATOM 0 HB2 TRP A 27 6.661 -0.627 -1.333 1.00 0.00 H new ATOM 0 HB3 TRP A 27 5.478 -1.415 -0.309 1.00 0.00 H new ATOM 0 HD1 TRP A 27 7.377 -2.499 -2.943 1.00 0.00 H new ATOM 0 HE1 TRP A 27 6.196 -4.065 -4.627 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.525 -1.413 -1.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 3.483 -4.734 -5.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 0.664 -2.528 -2.971 1.00 0.00 H new ATOM 0 HH2 TRP A 27 1.136 -4.187 -4.753 1.00 0.00 H new ATOM 447 N TRP A 28 4.238 0.510 0.913 1.00 0.00 N ATOM 448 CA TRP A 28 3.349 0.614 2.106 1.00 0.00 C ATOM 449 C TRP A 28 2.394 1.799 1.947 1.00 0.00 C ATOM 450 O TRP A 28 1.254 1.749 2.363 1.00 0.00 O ATOM 451 CB TRP A 28 4.290 0.837 3.289 1.00 0.00 C ATOM 452 CG TRP A 28 3.891 -0.058 4.419 1.00 0.00 C ATOM 453 CD1 TRP A 28 3.547 0.362 5.658 1.00 0.00 C ATOM 454 CD2 TRP A 28 3.787 -1.511 4.435 1.00 0.00 C ATOM 455 NE1 TRP A 28 3.239 -0.741 6.434 1.00 0.00 N ATOM 456 CE2 TRP A 28 3.372 -1.918 5.725 1.00 0.00 C ATOM 457 CE3 TRP A 28 4.010 -2.505 3.465 1.00 0.00 C ATOM 458 CZ2 TRP A 28 3.185 -3.264 6.042 1.00 0.00 C ATOM 459 CZ3 TRP A 28 3.823 -3.861 3.781 1.00 0.00 C ATOM 460 CH2 TRP A 28 3.411 -4.239 5.067 1.00 0.00 C ATOM 0 H TRP A 28 5.236 0.589 1.106 1.00 0.00 H new ATOM 0 HA TRP A 28 2.734 -0.276 2.242 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.319 0.631 2.993 1.00 0.00 H new ATOM 0 HB3 TRP A 28 4.253 1.879 3.606 1.00 0.00 H new ATOM 0 HD1 TRP A 28 3.518 1.390 5.987 1.00 0.00 H new ATOM 0 HE1 TRP A 28 2.949 -0.691 7.411 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.327 -2.224 2.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 2.868 -3.550 7.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 3.998 -4.617 3.029 1.00 0.00 H new ATOM 0 HH2 TRP A 28 3.268 -5.283 5.304 1.00 0.00 H new ATOM 471 N GLN A 29 2.848 2.864 1.345 1.00 0.00 N ATOM 472 CA GLN A 29 1.960 4.048 1.158 1.00 0.00 C ATOM 473 C GLN A 29 0.688 3.631 0.416 1.00 0.00 C ATOM 474 O GLN A 29 -0.408 3.739 0.931 1.00 0.00 O ATOM 475 CB GLN A 29 2.777 5.029 0.316 1.00 0.00 C ATOM 476 CG GLN A 29 2.302 6.457 0.591 1.00 0.00 C ATOM 477 CD GLN A 29 1.244 6.851 -0.441 1.00 0.00 C ATOM 478 OE1 GLN A 29 1.551 7.042 -1.601 1.00 0.00 O ATOM 479 NE2 GLN A 29 0.001 6.982 -0.065 1.00 0.00 N ATOM 0 H GLN A 29 3.793 2.966 0.975 1.00 0.00 H new ATOM 0 HA GLN A 29 1.650 4.490 2.105 1.00 0.00 H new ATOM 0 HB2 GLN A 29 3.836 4.935 0.554 1.00 0.00 H new ATOM 0 HB3 GLN A 29 2.667 4.795 -0.743 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.888 6.526 1.597 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.145 7.147 0.545 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.257 6.822 0.909 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.713 7.245 -0.745 1.00 0.00 H new ATOM 488 N VAL A 30 0.827 3.147 -0.788 1.00 0.00 N ATOM 489 CA VAL A 30 -0.374 2.716 -1.558 1.00 0.00 C ATOM 490 C VAL A 30 -1.127 1.636 -0.779 1.00 0.00 C ATOM 491 O VAL A 30 -2.326 1.484 -0.907 1.00 0.00 O ATOM 492 CB VAL A 30 0.177 2.150 -2.868 1.00 0.00 C ATOM 493 CG1 VAL A 30 -0.978 1.628 -3.724 1.00 0.00 C ATOM 494 CG2 VAL A 30 0.915 3.254 -3.628 1.00 0.00 C ATOM 0 H VAL A 30 1.718 3.032 -1.271 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.074 3.533 -1.734 1.00 0.00 H new ATOM 0 HB VAL A 30 0.866 1.334 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.586 1.225 -4.658 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.506 0.843 -3.183 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.667 2.444 -3.942 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.308 2.852 -4.562 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.225 4.069 -3.846 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.738 3.628 -3.019 1.00 0.00 H new ATOM 504 N PHE A 31 -0.430 0.888 0.032 1.00 0.00 N ATOM 505 CA PHE A 31 -1.100 -0.181 0.826 1.00 0.00 C ATOM 506 C PHE A 31 -2.012 0.448 1.884 1.00 0.00 C ATOM 507 O PHE A 31 -3.173 0.110 1.997 1.00 0.00 O ATOM 508 CB PHE A 31 0.045 -0.952 1.495 1.00 0.00 C ATOM 509 CG PHE A 31 -0.524 -2.067 2.339 1.00 0.00 C ATOM 510 CD1 PHE A 31 -1.541 -2.882 1.830 1.00 0.00 C ATOM 511 CD2 PHE A 31 -0.035 -2.282 3.633 1.00 0.00 C ATOM 512 CE1 PHE A 31 -2.070 -3.914 2.615 1.00 0.00 C ATOM 513 CE2 PHE A 31 -0.563 -3.314 4.418 1.00 0.00 C ATOM 514 CZ PHE A 31 -1.581 -4.129 3.909 1.00 0.00 C ATOM 0 H PHE A 31 0.576 0.971 0.179 1.00 0.00 H new ATOM 0 HA PHE A 31 -1.723 -0.829 0.210 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.714 -1.360 0.737 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.638 -0.279 2.114 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.918 -2.715 0.832 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.749 -1.652 4.026 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.855 -4.544 2.222 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -0.185 -3.481 5.416 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.989 -4.924 4.515 1.00 0.00 H new ATOM 524 N TYR A 32 -1.495 1.363 2.658 1.00 0.00 N ATOM 525 CA TYR A 32 -2.334 2.013 3.705 1.00 0.00 C ATOM 526 C TYR A 32 -3.565 2.660 3.066 1.00 0.00 C ATOM 527 O TYR A 32 -4.660 2.585 3.589 1.00 0.00 O ATOM 528 CB TYR A 32 -1.433 3.077 4.332 1.00 0.00 C ATOM 529 CG TYR A 32 -1.051 2.653 5.730 1.00 0.00 C ATOM 530 CD1 TYR A 32 -0.037 1.707 5.922 1.00 0.00 C ATOM 531 CD2 TYR A 32 -1.711 3.206 6.834 1.00 0.00 C ATOM 532 CE1 TYR A 32 0.317 1.314 7.219 1.00 0.00 C ATOM 533 CE2 TYR A 32 -1.357 2.812 8.130 1.00 0.00 C ATOM 534 CZ TYR A 32 -0.343 1.867 8.323 1.00 0.00 C ATOM 535 OH TYR A 32 0.006 1.479 9.600 1.00 0.00 O ATOM 0 H TYR A 32 -0.529 1.688 2.611 1.00 0.00 H new ATOM 0 HA TYR A 32 -2.697 1.300 4.446 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.538 3.215 3.725 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.950 4.036 4.360 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.472 1.280 5.070 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.493 3.936 6.686 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.099 0.584 7.367 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.867 3.238 8.982 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.548 1.959 10.251 1.00 0.00 H new ATOM 545 N THR A 33 -3.396 3.294 1.939 1.00 0.00 N ATOM 546 CA THR A 33 -4.558 3.944 1.268 1.00 0.00 C ATOM 547 C THR A 33 -5.568 2.885 0.817 1.00 0.00 C ATOM 548 O THR A 33 -6.706 2.879 1.241 1.00 0.00 O ATOM 549 CB THR A 33 -3.965 4.670 0.060 1.00 0.00 C ATOM 550 OG1 THR A 33 -2.686 4.125 -0.236 1.00 0.00 O ATOM 551 CG2 THR A 33 -3.827 6.160 0.374 1.00 0.00 C ATOM 0 H THR A 33 -2.504 3.390 1.453 1.00 0.00 H new ATOM 0 HA THR A 33 -5.089 4.627 1.932 1.00 0.00 H new ATOM 0 HB THR A 33 -4.623 4.543 -0.800 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.016 4.519 0.361 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.404 6.676 -0.488 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.808 6.576 0.601 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.170 6.291 1.234 1.00 0.00 H new ATOM 559 N VAL A 34 -5.160 1.989 -0.039 1.00 0.00 N ATOM 560 CA VAL A 34 -6.096 0.932 -0.514 1.00 0.00 C ATOM 561 C VAL A 34 -6.721 0.204 0.680 1.00 0.00 C ATOM 562 O VAL A 34 -7.926 0.099 0.795 1.00 0.00 O ATOM 563 CB VAL A 34 -5.230 -0.025 -1.332 1.00 0.00 C ATOM 564 CG1 VAL A 34 -5.998 -1.322 -1.582 1.00 0.00 C ATOM 565 CG2 VAL A 34 -4.880 0.626 -2.672 1.00 0.00 C ATOM 0 H VAL A 34 -4.219 1.943 -0.430 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.918 1.341 -1.102 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.314 -0.246 -0.783 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.380 -2.004 -2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.249 -1.786 -0.628 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.914 -1.103 -2.131 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.262 -0.055 -3.257 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.796 0.846 -3.220 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.332 1.551 -2.495 1.00 0.00 H new ATOM 575 N VAL A 35 -5.909 -0.297 1.571 1.00 0.00 N ATOM 576 CA VAL A 35 -6.459 -1.014 2.757 1.00 0.00 C ATOM 577 C VAL A 35 -7.440 -0.111 3.507 1.00 0.00 C ATOM 578 O VAL A 35 -8.463 -0.555 3.989 1.00 0.00 O ATOM 579 CB VAL A 35 -5.245 -1.333 3.629 1.00 0.00 C ATOM 580 CG1 VAL A 35 -5.680 -2.189 4.819 1.00 0.00 C ATOM 581 CG2 VAL A 35 -4.213 -2.103 2.803 1.00 0.00 C ATOM 0 H VAL A 35 -4.891 -0.241 1.529 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.005 -1.916 2.480 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.805 -0.403 3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.813 -2.416 5.440 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.417 -1.644 5.409 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.120 -3.118 4.457 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.347 -2.331 3.424 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.655 -3.032 2.442 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.901 -1.496 1.953 1.00 0.00 H new ATOM 591 N ASP A 36 -7.140 1.156 3.605 1.00 0.00 N ATOM 592 CA ASP A 36 -8.062 2.083 4.319 1.00 0.00 C ATOM 593 C ASP A 36 -9.435 2.070 3.645 1.00 0.00 C ATOM 594 O ASP A 36 -10.454 1.926 4.292 1.00 0.00 O ATOM 595 CB ASP A 36 -7.414 3.463 4.196 1.00 0.00 C ATOM 596 CG ASP A 36 -6.380 3.643 5.308 1.00 0.00 C ATOM 597 OD1 ASP A 36 -5.977 2.645 5.882 1.00 0.00 O ATOM 598 OD2 ASP A 36 -6.008 4.776 5.567 1.00 0.00 O ATOM 0 H ASP A 36 -6.299 1.588 3.222 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.213 1.800 5.361 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.937 3.567 3.221 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.175 4.241 4.263 1.00 0.00 H new ATOM 603 N TYR A 37 -9.471 2.213 2.349 1.00 0.00 N ATOM 604 CA TYR A 37 -10.779 2.200 1.636 1.00 0.00 C ATOM 605 C TYR A 37 -11.538 0.916 1.974 1.00 0.00 C ATOM 606 O TYR A 37 -12.720 0.937 2.257 1.00 0.00 O ATOM 607 CB TYR A 37 -10.422 2.240 0.150 1.00 0.00 C ATOM 608 CG TYR A 37 -11.633 1.865 -0.671 1.00 0.00 C ATOM 609 CD1 TYR A 37 -12.815 2.607 -0.553 1.00 0.00 C ATOM 610 CD2 TYR A 37 -11.574 0.778 -1.550 1.00 0.00 C ATOM 611 CE1 TYR A 37 -13.938 2.260 -1.314 1.00 0.00 C ATOM 612 CE2 TYR A 37 -12.697 0.431 -2.311 1.00 0.00 C ATOM 613 CZ TYR A 37 -13.879 1.172 -2.193 1.00 0.00 C ATOM 614 OH TYR A 37 -14.985 0.830 -2.943 1.00 0.00 O ATOM 0 H TYR A 37 -8.652 2.338 1.754 1.00 0.00 H new ATOM 0 HA TYR A 37 -11.418 3.036 1.919 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -10.078 3.237 -0.125 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -9.603 1.552 -0.056 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -12.860 3.447 0.125 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -10.662 0.207 -1.642 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -14.850 2.832 -1.223 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -12.651 -0.408 -2.989 1.00 0.00 H new ATOM 0 HH TYR A 37 -14.774 0.053 -3.501 1.00 0.00 H new ATOM 624 N VAL A 38 -10.865 -0.203 1.953 1.00 0.00 N ATOM 625 CA VAL A 38 -11.548 -1.487 2.280 1.00 0.00 C ATOM 626 C VAL A 38 -12.183 -1.400 3.670 1.00 0.00 C ATOM 627 O VAL A 38 -13.325 -1.766 3.865 1.00 0.00 O ATOM 628 CB VAL A 38 -10.442 -2.542 2.258 1.00 0.00 C ATOM 629 CG1 VAL A 38 -10.990 -3.867 2.790 1.00 0.00 C ATOM 630 CG2 VAL A 38 -9.951 -2.735 0.821 1.00 0.00 C ATOM 0 H VAL A 38 -9.874 -0.283 1.724 1.00 0.00 H new ATOM 0 HA VAL A 38 -12.347 -1.725 1.578 1.00 0.00 H new ATOM 0 HB VAL A 38 -9.614 -2.213 2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -10.201 -4.619 2.774 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -11.341 -3.731 3.813 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -11.818 -4.196 2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -9.162 -3.487 0.804 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -10.780 -3.064 0.194 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.561 -1.791 0.440 1.00 0.00 H new ATOM 640 N ASN A 39 -11.454 -0.911 4.637 1.00 0.00 N ATOM 641 CA ASN A 39 -12.024 -0.796 6.009 1.00 0.00 C ATOM 642 C ASN A 39 -13.303 0.039 5.967 1.00 0.00 C ATOM 643 O ASN A 39 -14.295 -0.287 6.590 1.00 0.00 O ATOM 644 CB ASN A 39 -10.945 -0.091 6.833 1.00 0.00 C ATOM 645 CG ASN A 39 -11.017 -0.568 8.284 1.00 0.00 C ATOM 646 OD1 ASN A 39 -10.016 -0.611 8.972 1.00 0.00 O ATOM 647 ND2 ASN A 39 -12.167 -0.931 8.783 1.00 0.00 N ATOM 0 H ASN A 39 -10.492 -0.587 4.536 1.00 0.00 H new ATOM 0 HA ASN A 39 -12.285 -1.765 6.435 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -9.960 -0.303 6.418 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -11.085 0.989 6.787 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -12.225 -1.251 9.750 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -13.007 -0.895 8.206 1.00 0.00 H new ATOM 654 N GLN A 40 -13.287 1.111 5.227 1.00 0.00 N ATOM 655 CA GLN A 40 -14.501 1.968 5.130 1.00 0.00 C ATOM 656 C GLN A 40 -15.678 1.135 4.621 1.00 0.00 C ATOM 657 O GLN A 40 -16.789 1.254 5.097 1.00 0.00 O ATOM 658 CB GLN A 40 -14.139 3.061 4.123 1.00 0.00 C ATOM 659 CG GLN A 40 -15.372 3.919 3.835 1.00 0.00 C ATOM 660 CD GLN A 40 -15.370 4.338 2.364 1.00 0.00 C ATOM 661 OE1 GLN A 40 -14.407 4.902 1.882 1.00 0.00 O ATOM 662 NE2 GLN A 40 -16.415 4.085 1.624 1.00 0.00 N ATOM 0 H GLN A 40 -12.485 1.432 4.684 1.00 0.00 H new ATOM 0 HA GLN A 40 -14.794 2.389 6.092 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -13.335 3.682 4.518 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -13.771 2.613 3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -16.279 3.359 4.063 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -15.372 4.801 4.475 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -17.223 3.612 2.028 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -16.423 4.360 0.642 1.00 0.00 H new ATOM 671 N ILE A 41 -15.440 0.284 3.660 1.00 0.00 N ATOM 672 CA ILE A 41 -16.544 -0.564 3.127 1.00 0.00 C ATOM 673 C ILE A 41 -17.110 -1.437 4.248 1.00 0.00 C ATOM 674 O ILE A 41 -18.307 -1.523 4.438 1.00 0.00 O ATOM 675 CB ILE A 41 -15.900 -1.433 2.045 1.00 0.00 C ATOM 676 CG1 ILE A 41 -15.227 -0.542 0.995 1.00 0.00 C ATOM 677 CG2 ILE A 41 -16.975 -2.287 1.370 1.00 0.00 C ATOM 678 CD1 ILE A 41 -16.165 0.606 0.614 1.00 0.00 C ATOM 0 H ILE A 41 -14.530 0.140 3.222 1.00 0.00 H new ATOM 0 HA ILE A 41 -17.367 0.029 2.728 1.00 0.00 H new ATOM 0 HB ILE A 41 -15.151 -2.079 2.503 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -14.291 -0.145 1.388 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -14.978 -1.129 0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -16.517 -2.906 0.599 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -17.452 -2.926 2.113 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -17.724 -1.638 0.916 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -15.683 1.237 -0.133 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -17.089 0.200 0.203 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -16.392 1.200 1.499 1.00 0.00 H new ATOM 690 N ILE A 42 -16.256 -2.081 4.998 1.00 0.00 N ATOM 691 CA ILE A 42 -16.748 -2.940 6.112 1.00 0.00 C ATOM 692 C ILE A 42 -17.701 -2.139 6.998 1.00 0.00 C ATOM 693 O ILE A 42 -18.797 -2.569 7.298 1.00 0.00 O ATOM 694 CB ILE A 42 -15.495 -3.340 6.893 1.00 0.00 C ATOM 695 CG1 ILE A 42 -14.506 -4.041 5.955 1.00 0.00 C ATOM 696 CG2 ILE A 42 -15.882 -4.293 8.025 1.00 0.00 C ATOM 697 CD1 ILE A 42 -15.243 -5.096 5.129 1.00 0.00 C ATOM 0 H ILE A 42 -15.243 -2.049 4.887 1.00 0.00 H new ATOM 0 HA ILE A 42 -17.295 -3.813 5.755 1.00 0.00 H new ATOM 0 HB ILE A 42 -15.029 -2.447 7.310 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -14.035 -3.312 5.296 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -13.709 -4.509 6.534 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -14.989 -4.578 8.582 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -16.584 -3.796 8.695 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -16.349 -5.185 7.606 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -14.539 -5.594 4.462 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -15.693 -5.831 5.796 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -16.024 -4.616 4.539 1.00 0.00 H new ATOM 709 N GLN A 43 -17.295 -0.969 7.413 1.00 0.00 N ATOM 710 CA GLN A 43 -18.185 -0.138 8.272 1.00 0.00 C ATOM 711 C GLN A 43 -19.547 0.028 7.595 1.00 0.00 C ATOM 712 O GLN A 43 -20.580 -0.197 8.193 1.00 0.00 O ATOM 713 CB GLN A 43 -17.475 1.211 8.391 1.00 0.00 C ATOM 714 CG GLN A 43 -18.146 2.047 9.483 1.00 0.00 C ATOM 715 CD GLN A 43 -17.079 2.801 10.278 1.00 0.00 C ATOM 716 OE1 GLN A 43 -15.903 2.695 9.991 1.00 0.00 O ATOM 717 NE2 GLN A 43 -17.441 3.562 11.274 1.00 0.00 N ATOM 0 H GLN A 43 -16.389 -0.555 7.195 1.00 0.00 H new ATOM 0 HA GLN A 43 -18.363 -0.588 9.249 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -16.422 1.060 8.629 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.514 1.739 7.438 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -18.847 2.752 9.037 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -18.721 1.402 10.147 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -18.428 3.651 11.515 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -16.737 4.068 11.811 1.00 0.00 H new ATOM 726 N LEU A 44 -19.554 0.414 6.348 1.00 0.00 N ATOM 727 CA LEU A 44 -20.846 0.588 5.627 1.00 0.00 C ATOM 728 C LEU A 44 -21.682 -0.690 5.725 1.00 0.00 C ATOM 729 O LEU A 44 -22.871 -0.649 5.975 1.00 0.00 O ATOM 730 CB LEU A 44 -20.442 0.859 4.180 1.00 0.00 C ATOM 731 CG LEU A 44 -20.236 2.362 3.977 1.00 0.00 C ATOM 732 CD1 LEU A 44 -21.595 3.056 3.874 1.00 0.00 C ATOM 733 CD2 LEU A 44 -19.454 2.947 5.158 1.00 0.00 C ATOM 0 H LEU A 44 -18.720 0.616 5.797 1.00 0.00 H new ATOM 0 HA LEU A 44 -21.454 1.392 6.042 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -19.525 0.321 3.941 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -21.213 0.493 3.502 1.00 0.00 H new ATOM 0 HG LEU A 44 -19.672 2.523 3.058 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -21.447 4.126 3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -22.148 2.649 3.028 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -22.160 2.888 4.791 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -19.312 4.017 5.006 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -20.011 2.783 6.080 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -18.482 2.458 5.229 1.00 0.00 H new ATOM 745 N MET A 45 -21.069 -1.825 5.531 1.00 0.00 N ATOM 746 CA MET A 45 -21.827 -3.107 5.614 1.00 0.00 C ATOM 747 C MET A 45 -22.626 -3.165 6.918 1.00 0.00 C ATOM 748 O MET A 45 -23.822 -3.381 6.917 1.00 0.00 O ATOM 749 CB MET A 45 -20.758 -4.199 5.590 1.00 0.00 C ATOM 750 CG MET A 45 -21.251 -5.380 4.751 1.00 0.00 C ATOM 751 SD MET A 45 -20.459 -6.902 5.326 1.00 0.00 S ATOM 752 CE MET A 45 -21.052 -7.982 4.001 1.00 0.00 C ATOM 0 H MET A 45 -20.076 -1.921 5.319 1.00 0.00 H new ATOM 0 HA MET A 45 -22.542 -3.219 4.799 1.00 0.00 H new ATOM 0 HB2 MET A 45 -19.831 -3.806 5.173 1.00 0.00 H new ATOM 0 HB3 MET A 45 -20.537 -4.528 6.605 1.00 0.00 H new ATOM 0 HG2 MET A 45 -22.334 -5.469 4.830 1.00 0.00 H new ATOM 0 HG3 MET A 45 -21.021 -5.213 3.699 1.00 0.00 H new ATOM 0 HE1 MET A 45 -20.675 -8.992 4.159 1.00 0.00 H new ATOM 0 HE2 MET A 45 -22.142 -7.997 4.004 1.00 0.00 H new ATOM 0 HE3 MET A 45 -20.697 -7.608 3.041 1.00 0.00 H new ATOM 762 N SER A 46 -21.974 -2.974 8.032 1.00 0.00 N ATOM 763 CA SER A 46 -22.695 -3.019 9.337 1.00 0.00 C ATOM 764 C SER A 46 -23.893 -2.065 9.313 1.00 0.00 C ATOM 765 O SER A 46 -24.830 -2.210 10.073 1.00 0.00 O ATOM 766 CB SER A 46 -21.669 -2.563 10.373 1.00 0.00 C ATOM 767 OG SER A 46 -20.744 -3.616 10.611 1.00 0.00 O ATOM 0 H SER A 46 -20.973 -2.789 8.096 1.00 0.00 H new ATOM 0 HA SER A 46 -23.084 -4.013 9.559 1.00 0.00 H new ATOM 0 HB2 SER A 46 -21.145 -1.676 10.017 1.00 0.00 H new ATOM 0 HB3 SER A 46 -22.170 -2.286 11.301 1.00 0.00 H new ATOM 0 HG SER A 46 -20.083 -3.327 11.274 1.00 0.00 H new ATOM 854 N SER A 51 -30.932 0.298 1.690 1.00 0.00 N ATOM 855 CA SER A 51 -31.887 1.404 1.394 1.00 0.00 C ATOM 856 C SER A 51 -32.105 1.525 -0.117 1.00 0.00 C ATOM 857 O SER A 51 -33.070 1.021 -0.657 1.00 0.00 O ATOM 858 CB SER A 51 -31.216 2.663 1.941 1.00 0.00 C ATOM 859 OG SER A 51 -29.964 2.847 1.293 1.00 0.00 O ATOM 0 HA SER A 51 -32.866 1.236 1.843 1.00 0.00 H new ATOM 0 HB2 SER A 51 -31.855 3.531 1.776 1.00 0.00 H new ATOM 0 HB3 SER A 51 -31.072 2.574 3.018 1.00 0.00 H new ATOM 0 HG SER A 51 -29.506 1.984 1.216 1.00 0.00 H new ATOM 865 N LEU A 52 -31.215 2.188 -0.803 1.00 0.00 N ATOM 866 CA LEU A 52 -31.373 2.338 -2.278 1.00 0.00 C ATOM 867 C LEU A 52 -31.804 1.007 -2.898 1.00 0.00 C ATOM 868 O LEU A 52 -32.441 0.970 -3.932 1.00 0.00 O ATOM 869 CB LEU A 52 -29.989 2.744 -2.786 1.00 0.00 C ATOM 870 CG LEU A 52 -29.610 4.107 -2.204 1.00 0.00 C ATOM 871 CD1 LEU A 52 -28.099 4.161 -1.971 1.00 0.00 C ATOM 872 CD2 LEU A 52 -30.014 5.210 -3.185 1.00 0.00 C ATOM 0 H LEU A 52 -30.386 2.632 -0.407 1.00 0.00 H new ATOM 0 HA LEU A 52 -32.134 3.073 -2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -29.251 1.996 -2.498 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -29.989 2.789 -3.875 1.00 0.00 H new ATOM 0 HG LEU A 52 -30.129 4.254 -1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -27.829 5.132 -1.556 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -27.810 3.375 -1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -27.579 4.014 -2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -29.744 6.182 -2.771 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -29.495 5.062 -4.132 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -31.091 5.173 -3.351 1.00 0.00 H new ATOM 884 N ASN A 53 -31.465 -0.085 -2.271 1.00 0.00 N ATOM 885 CA ASN A 53 -31.859 -1.414 -2.822 1.00 0.00 C ATOM 886 C ASN A 53 -33.382 -1.554 -2.801 1.00 0.00 C ATOM 887 O ASN A 53 -34.014 -1.726 -3.825 1.00 0.00 O ATOM 888 CB ASN A 53 -31.213 -2.439 -1.889 1.00 0.00 C ATOM 889 CG ASN A 53 -29.764 -2.035 -1.609 1.00 0.00 C ATOM 890 OD1 ASN A 53 -29.507 -0.956 -1.112 1.00 0.00 O ATOM 891 ND2 ASN A 53 -28.800 -2.861 -1.910 1.00 0.00 N ATOM 0 H ASN A 53 -30.933 -0.116 -1.402 1.00 0.00 H new ATOM 0 HA ASN A 53 -31.538 -1.548 -3.855 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -31.772 -2.499 -0.955 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -31.244 -3.430 -2.343 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -27.831 -2.601 -1.728 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -29.016 -3.766 -2.327 1.00 0.00 H new ATOM 898 N SER A 54 -33.975 -1.476 -1.643 1.00 0.00 N ATOM 899 CA SER A 54 -35.457 -1.599 -1.556 1.00 0.00 C ATOM 900 C SER A 54 -36.119 -0.568 -2.473 1.00 0.00 C ATOM 901 O SER A 54 -37.170 -0.805 -3.035 1.00 0.00 O ATOM 902 CB SER A 54 -35.794 -1.312 -0.094 1.00 0.00 C ATOM 903 OG SER A 54 -37.083 -1.834 0.202 1.00 0.00 O ATOM 0 H SER A 54 -33.498 -1.332 -0.753 1.00 0.00 H new ATOM 0 HA SER A 54 -35.812 -2.581 -1.868 1.00 0.00 H new ATOM 0 HB2 SER A 54 -35.047 -1.764 0.559 1.00 0.00 H new ATOM 0 HB3 SER A 54 -35.772 -0.238 0.092 1.00 0.00 H new ATOM 0 HG SER A 54 -37.302 -1.653 1.140 1.00 0.00 H new ATOM 909 N ALA A 55 -35.508 0.574 -2.633 1.00 0.00 N ATOM 910 CA ALA A 55 -36.099 1.618 -3.517 1.00 0.00 C ATOM 911 C ALA A 55 -36.067 1.151 -4.974 1.00 0.00 C ATOM 912 O ALA A 55 -37.019 1.316 -5.711 1.00 0.00 O ATOM 913 CB ALA A 55 -35.211 2.848 -3.328 1.00 0.00 C ATOM 0 H ALA A 55 -34.625 0.829 -2.190 1.00 0.00 H new ATOM 0 HA ALA A 55 -37.140 1.828 -3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -35.582 3.664 -3.948 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -35.228 3.152 -2.281 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -34.189 2.607 -3.619 1.00 0.00 H new ATOM 919 N ALA A 56 -34.978 0.565 -5.395 1.00 0.00 N ATOM 920 CA ALA A 56 -34.887 0.085 -6.803 1.00 0.00 C ATOM 921 C ALA A 56 -35.965 -0.968 -7.070 1.00 0.00 C ATOM 922 O ALA A 56 -36.635 -0.942 -8.083 1.00 0.00 O ATOM 923 CB ALA A 56 -33.493 -0.530 -6.923 1.00 0.00 C ATOM 0 H ALA A 56 -34.149 0.398 -4.825 1.00 0.00 H new ATOM 0 HA ALA A 56 -35.040 0.887 -7.525 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -33.348 -0.908 -7.935 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -32.741 0.229 -6.708 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -33.395 -1.350 -6.212 1.00 0.00 H new ATOM 929 N PHE A 57 -36.138 -1.894 -6.167 1.00 0.00 N ATOM 930 CA PHE A 57 -37.174 -2.947 -6.368 1.00 0.00 C ATOM 931 C PHE A 57 -38.574 -2.338 -6.251 1.00 0.00 C ATOM 932 O PHE A 57 -39.531 -2.846 -6.799 1.00 0.00 O ATOM 933 CB PHE A 57 -36.933 -3.959 -5.247 1.00 0.00 C ATOM 934 CG PHE A 57 -38.115 -4.894 -5.150 1.00 0.00 C ATOM 935 CD1 PHE A 57 -39.257 -4.506 -4.440 1.00 0.00 C ATOM 936 CD2 PHE A 57 -38.068 -6.148 -5.770 1.00 0.00 C ATOM 937 CE1 PHE A 57 -40.353 -5.373 -4.349 1.00 0.00 C ATOM 938 CE2 PHE A 57 -39.164 -7.015 -5.680 1.00 0.00 C ATOM 939 CZ PHE A 57 -40.307 -6.627 -4.970 1.00 0.00 C ATOM 0 H PHE A 57 -35.607 -1.967 -5.299 1.00 0.00 H new ATOM 0 HA PHE A 57 -37.110 -3.409 -7.353 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -36.023 -4.526 -5.444 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -36.787 -3.440 -4.299 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -39.293 -3.538 -3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -37.187 -6.447 -6.318 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -41.234 -5.074 -3.800 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -39.128 -7.983 -6.158 1.00 0.00 H new ATOM 0 HZ PHE A 57 -41.153 -7.295 -4.901 1.00 0.00 H new ATOM 949 N TYR A 58 -38.699 -1.251 -5.539 1.00 0.00 N ATOM 950 CA TYR A 58 -40.036 -0.608 -5.388 1.00 0.00 C ATOM 951 C TYR A 58 -40.273 0.391 -6.523 1.00 0.00 C ATOM 952 O TYR A 58 -41.369 0.881 -6.713 1.00 0.00 O ATOM 953 CB TYR A 58 -39.978 0.114 -4.041 1.00 0.00 C ATOM 954 CG TYR A 58 -41.167 1.037 -3.913 1.00 0.00 C ATOM 955 CD1 TYR A 58 -42.423 0.518 -3.580 1.00 0.00 C ATOM 956 CD2 TYR A 58 -41.011 2.412 -4.126 1.00 0.00 C ATOM 957 CE1 TYR A 58 -43.525 1.373 -3.461 1.00 0.00 C ATOM 958 CE2 TYR A 58 -42.113 3.267 -4.007 1.00 0.00 C ATOM 959 CZ TYR A 58 -43.370 2.748 -3.675 1.00 0.00 C ATOM 960 OH TYR A 58 -44.456 3.591 -3.558 1.00 0.00 O ATOM 0 H TYR A 58 -37.934 -0.781 -5.056 1.00 0.00 H new ATOM 0 HA TYR A 58 -40.850 -1.332 -5.428 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -39.978 -0.611 -3.227 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -39.052 0.683 -3.961 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -42.542 -0.543 -3.415 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -40.041 2.813 -4.382 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -44.494 0.972 -3.204 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -41.993 4.328 -4.171 1.00 0.00 H new ATOM 0 HH TYR A 58 -44.175 4.513 -3.737 1.00 0.00 H new