USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 342 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 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00518) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -46:sc= 0.702 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -1 USER MOD Single : A 31 MET CE :methyl -126:sc= -6.15! (180deg=-10.9!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -148:sc= 0.297 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -4.67 K(o=-4.7,f=-2.9) USER MOD Single : A 52 ASN : amide:sc= -0.882 X(o=-0.88,f=-0.52) USER MOD Single : A 53 GLN : amide:sc= -0.56 X(o=-0.56,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 117 N ALA A 9 -8.485 6.547 2.803 1.00 0.00 N ATOM 118 CA ALA A 9 -7.476 6.090 3.752 1.00 0.00 C ATOM 119 C ALA A 9 -7.747 4.656 4.192 1.00 0.00 C ATOM 120 O ALA A 9 -8.821 4.347 4.708 1.00 0.00 O ATOM 121 CB ALA A 9 -7.431 7.016 4.958 1.00 0.00 C ATOM 0 HA ALA A 9 -6.506 6.112 3.255 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.674 6.664 5.659 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.182 8.026 4.632 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.404 7.022 5.448 1.00 0.00 H new ATOM 127 N ILE A 10 -6.767 3.783 3.984 1.00 0.00 N ATOM 128 CA ILE A 10 -6.902 2.380 4.361 1.00 0.00 C ATOM 129 C ILE A 10 -5.745 1.937 5.249 1.00 0.00 C ATOM 130 O ILE A 10 -4.711 1.488 4.757 1.00 0.00 O ATOM 131 CB ILE A 10 -6.955 1.467 3.121 1.00 0.00 C ATOM 132 CG1 ILE A 10 -7.949 2.013 2.091 1.00 0.00 C ATOM 133 CG2 ILE A 10 -7.328 0.048 3.525 1.00 0.00 C ATOM 134 CD1 ILE A 10 -7.380 2.104 0.693 1.00 0.00 C ATOM 0 H ILE A 10 -5.872 4.021 3.557 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.838 2.290 4.912 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.966 1.448 2.663 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.831 1.373 2.075 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.279 3.003 2.406 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.362 -0.586 2.639 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.584 -0.340 4.220 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.306 0.052 4.006 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.138 2.498 0.017 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.515 2.767 0.695 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.076 1.112 0.359 1.00 0.00 H new ATOM 146 N LYS A 11 -5.924 2.066 6.559 1.00 0.00 N ATOM 147 CA LYS A 11 -4.891 1.677 7.512 1.00 0.00 C ATOM 148 C LYS A 11 -4.939 0.176 7.786 1.00 0.00 C ATOM 149 O LYS A 11 -5.664 -0.278 8.670 1.00 0.00 O ATOM 150 CB LYS A 11 -5.069 2.448 8.824 1.00 0.00 C ATOM 151 CG LYS A 11 -4.035 3.539 9.040 1.00 0.00 C ATOM 152 CD LYS A 11 -4.006 4.000 10.489 1.00 0.00 C ATOM 153 CE LYS A 11 -5.364 4.518 10.938 1.00 0.00 C ATOM 154 NZ LYS A 11 -5.657 5.867 10.380 1.00 0.00 N ATOM 0 H LYS A 11 -6.774 2.436 6.985 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.921 1.919 7.079 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.063 2.895 8.840 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.022 1.746 9.656 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.050 3.170 8.755 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.258 4.387 8.392 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.702 3.172 11.129 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.259 4.785 10.607 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.140 3.820 10.625 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.394 4.561 12.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.605 6.169 10.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.950 6.547 10.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.621 5.828 9.341 1.00 0.00 H new ATOM 168 N MET A 12 -4.159 -0.589 7.029 1.00 0.00 N ATOM 169 CA MET A 12 -4.114 -2.037 7.201 1.00 0.00 C ATOM 170 C MET A 12 -2.779 -2.466 7.805 1.00 0.00 C ATOM 171 O MET A 12 -2.680 -2.704 9.009 1.00 0.00 O ATOM 172 CB MET A 12 -4.345 -2.743 5.861 1.00 0.00 C ATOM 173 CG MET A 12 -5.588 -3.619 5.844 1.00 0.00 C ATOM 174 SD MET A 12 -6.942 -2.889 4.903 1.00 0.00 S ATOM 175 CE MET A 12 -7.875 -2.097 6.211 1.00 0.00 C ATOM 0 H MET A 12 -3.551 -0.232 6.292 1.00 0.00 H new ATOM 0 HA MET A 12 -4.910 -2.325 7.887 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.427 -1.994 5.074 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.475 -3.356 5.627 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.337 -4.590 5.418 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.917 -3.796 6.868 1.00 0.00 H new ATOM 0 HE1 MET A 12 -8.747 -1.600 5.786 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.200 -2.847 6.932 1.00 0.00 H new ATOM 0 HE3 MET A 12 -7.246 -1.361 6.712 1.00 0.00 H new ATOM 185 N ASP A 13 -1.752 -2.552 6.965 1.00 0.00 N ATOM 186 CA ASP A 13 -0.424 -2.939 7.420 1.00 0.00 C ATOM 187 C ASP A 13 0.280 -1.755 8.074 1.00 0.00 C ATOM 188 O ASP A 13 0.808 -1.864 9.180 1.00 0.00 O ATOM 189 CB ASP A 13 0.410 -3.462 6.249 1.00 0.00 C ATOM 190 CG ASP A 13 0.102 -4.909 5.920 1.00 0.00 C ATOM 191 OD1 ASP A 13 -1.089 -5.234 5.727 1.00 0.00 O ATOM 192 OD2 ASP A 13 1.051 -5.720 5.856 1.00 0.00 O ATOM 0 H ASP A 13 -1.816 -2.359 5.966 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.532 -3.735 8.157 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.224 -2.845 5.370 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.469 -3.364 6.489 1.00 0.00 H new ATOM 197 N SER A 14 0.273 -0.624 7.377 1.00 0.00 N ATOM 198 CA SER A 14 0.903 0.592 7.878 1.00 0.00 C ATOM 199 C SER A 14 0.652 1.761 6.931 1.00 0.00 C ATOM 200 O SER A 14 1.510 2.627 6.760 1.00 0.00 O ATOM 201 CB SER A 14 2.408 0.377 8.056 1.00 0.00 C ATOM 202 OG SER A 14 3.016 1.505 8.661 1.00 0.00 O ATOM 0 H SER A 14 -0.163 -0.524 6.461 1.00 0.00 H new ATOM 0 HA SER A 14 0.462 0.829 8.846 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.582 -0.507 8.670 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.869 0.188 7.086 1.00 0.00 H new ATOM 0 HG SER A 14 2.698 2.322 8.223 1.00 0.00 H new ATOM 208 N PHE A 15 -0.529 1.781 6.319 1.00 0.00 N ATOM 209 CA PHE A 15 -0.889 2.849 5.390 1.00 0.00 C ATOM 210 C PHE A 15 -1.759 3.893 6.080 1.00 0.00 C ATOM 211 O PHE A 15 -2.827 3.583 6.599 1.00 0.00 O ATOM 212 CB PHE A 15 -1.627 2.286 4.171 1.00 0.00 C ATOM 213 CG PHE A 15 -1.235 0.879 3.812 1.00 0.00 C ATOM 214 CD1 PHE A 15 0.012 0.609 3.269 1.00 0.00 C ATOM 215 CD2 PHE A 15 -2.115 -0.171 4.015 1.00 0.00 C ATOM 216 CE1 PHE A 15 0.371 -0.683 2.937 1.00 0.00 C ATOM 217 CE2 PHE A 15 -1.761 -1.464 3.684 1.00 0.00 C ATOM 218 CZ PHE A 15 -0.517 -1.722 3.144 1.00 0.00 C ATOM 0 H PHE A 15 -1.251 1.072 6.449 1.00 0.00 H new ATOM 0 HA PHE A 15 0.034 3.323 5.054 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.699 2.315 4.364 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.439 2.934 3.315 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.710 1.417 3.104 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.090 0.024 4.437 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.345 -0.881 2.516 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.457 -2.273 3.848 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.238 -2.733 2.884 1.00 0.00 H new ATOM 228 N ARG A 16 -1.293 5.133 6.079 1.00 0.00 N ATOM 229 CA ARG A 16 -2.026 6.228 6.704 1.00 0.00 C ATOM 230 C ARG A 16 -1.601 7.571 6.120 1.00 0.00 C ATOM 231 O ARG A 16 -0.444 7.974 6.241 1.00 0.00 O ATOM 232 CB ARG A 16 -1.796 6.219 8.217 1.00 0.00 C ATOM 233 CG ARG A 16 -2.826 7.023 8.993 1.00 0.00 C ATOM 234 CD ARG A 16 -2.468 8.500 9.033 1.00 0.00 C ATOM 235 NE ARG A 16 -2.093 8.936 10.375 1.00 0.00 N ATOM 236 CZ ARG A 16 -1.908 10.210 10.716 1.00 0.00 C ATOM 237 NH1 ARG A 16 -2.061 11.175 9.817 1.00 0.00 N ATOM 238 NH2 ARG A 16 -1.568 10.521 11.960 1.00 0.00 N ATOM 0 H ARG A 16 -0.409 5.408 5.652 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.088 6.087 6.502 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.809 5.189 8.572 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.803 6.616 8.428 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.807 6.898 8.534 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.898 6.638 10.010 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.644 8.692 8.346 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.317 9.088 8.685 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.965 8.223 11.093 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.322 10.943 8.859 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.918 12.149 10.085 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.448 9.784 12.655 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.426 11.497 12.221 1.00 0.00 H new ATOM 252 N ASP A 17 -2.545 8.260 5.487 1.00 0.00 N ATOM 253 CA ASP A 17 -2.269 9.559 4.883 1.00 0.00 C ATOM 254 C ASP A 17 -2.030 10.616 5.957 1.00 0.00 C ATOM 255 O ASP A 17 -2.415 10.439 7.112 1.00 0.00 O ATOM 256 CB ASP A 17 -3.431 9.983 3.984 1.00 0.00 C ATOM 257 CG ASP A 17 -4.747 10.048 4.734 1.00 0.00 C ATOM 258 OD1 ASP A 17 -5.424 9.002 4.836 1.00 0.00 O ATOM 259 OD2 ASP A 17 -5.102 11.143 5.219 1.00 0.00 O ATOM 0 H ASP A 17 -3.508 7.941 5.379 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.366 9.468 4.279 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.214 10.959 3.551 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.522 9.280 3.156 1.00 0.00 H new ATOM 264 N VAL A 18 -1.393 11.716 5.569 1.00 0.00 N ATOM 265 CA VAL A 18 -1.105 12.800 6.500 1.00 0.00 C ATOM 266 C VAL A 18 -1.977 14.016 6.209 1.00 0.00 C ATOM 267 O VAL A 18 -2.297 14.298 5.054 1.00 0.00 O ATOM 268 CB VAL A 18 0.375 13.218 6.438 1.00 0.00 C ATOM 269 CG1 VAL A 18 0.699 14.209 7.545 1.00 0.00 C ATOM 270 CG2 VAL A 18 1.280 11.998 6.523 1.00 0.00 C ATOM 0 H VAL A 18 -1.067 11.880 4.617 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.326 12.426 7.500 1.00 0.00 H new ATOM 0 HB VAL A 18 0.553 13.708 5.481 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.750 14.492 7.484 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.077 15.097 7.432 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.503 13.749 8.514 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.322 12.314 6.477 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.100 11.476 7.463 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.067 11.328 5.690 1.00 0.00 H new ATOM 371 N LYS A 24 2.361 8.239 3.889 1.00 0.00 N ATOM 372 CA LYS A 24 3.235 7.090 3.679 1.00 0.00 C ATOM 373 C LYS A 24 2.432 5.794 3.675 1.00 0.00 C ATOM 374 O LYS A 24 1.530 5.610 4.491 1.00 0.00 O ATOM 375 CB LYS A 24 4.311 7.038 4.765 1.00 0.00 C ATOM 376 CG LYS A 24 4.995 8.374 5.007 1.00 0.00 C ATOM 377 CD LYS A 24 5.902 8.322 6.227 1.00 0.00 C ATOM 378 CE LYS A 24 7.175 9.124 6.008 1.00 0.00 C ATOM 379 NZ LYS A 24 8.225 8.321 5.322 1.00 0.00 N ATOM 0 HA LYS A 24 3.717 7.200 2.708 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.859 6.696 5.696 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.063 6.300 4.485 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.579 8.649 4.129 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.242 9.150 5.145 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.370 8.712 7.095 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.157 7.286 6.449 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.949 10.009 5.414 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.554 9.473 6.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.077 8.903 5.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.459 7.489 5.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.873 8.009 4.394 1.00 0.00 H new ATOM 393 N TYR A 25 2.764 4.899 2.750 1.00 0.00 N ATOM 394 CA TYR A 25 2.068 3.622 2.642 1.00 0.00 C ATOM 395 C TYR A 25 3.040 2.491 2.318 1.00 0.00 C ATOM 396 O TYR A 25 3.586 2.424 1.217 1.00 0.00 O ATOM 397 CB TYR A 25 0.981 3.698 1.569 1.00 0.00 C ATOM 398 CG TYR A 25 0.181 4.981 1.605 1.00 0.00 C ATOM 399 CD1 TYR A 25 -0.557 5.331 2.729 1.00 0.00 C ATOM 400 CD2 TYR A 25 0.166 5.843 0.516 1.00 0.00 C ATOM 401 CE1 TYR A 25 -1.287 6.503 2.765 1.00 0.00 C ATOM 402 CE2 TYR A 25 -0.562 7.016 0.545 1.00 0.00 C ATOM 403 CZ TYR A 25 -1.287 7.343 1.671 1.00 0.00 C ATOM 404 OH TYR A 25 -2.013 8.511 1.704 1.00 0.00 O ATOM 0 H TYR A 25 3.509 5.034 2.066 1.00 0.00 H new ATOM 0 HA TYR A 25 1.605 3.411 3.606 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.444 3.596 0.587 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.303 2.854 1.691 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.560 4.676 3.588 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.733 5.592 -0.368 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.856 6.761 3.646 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.563 7.675 -0.311 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.905 8.988 0.855 1.00 0.00 H new ATOM 414 N VAL A 26 3.246 1.605 3.284 1.00 0.00 N ATOM 415 CA VAL A 26 4.146 0.472 3.109 1.00 0.00 C ATOM 416 C VAL A 26 3.540 -0.793 3.709 1.00 0.00 C ATOM 417 O VAL A 26 2.952 -0.758 4.789 1.00 0.00 O ATOM 418 CB VAL A 26 5.517 0.740 3.760 1.00 0.00 C ATOM 419 CG1 VAL A 26 5.359 1.005 5.249 1.00 0.00 C ATOM 420 CG2 VAL A 26 6.470 -0.422 3.512 1.00 0.00 C ATOM 0 H VAL A 26 2.800 1.650 4.200 1.00 0.00 H new ATOM 0 HA VAL A 26 4.289 0.332 2.038 1.00 0.00 H new ATOM 0 HB VAL A 26 5.946 1.630 3.300 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.338 1.192 5.691 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.721 1.876 5.398 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.905 0.137 5.727 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.431 -0.211 3.981 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.051 -1.333 3.938 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.611 -0.555 2.439 1.00 0.00 H new ATOM 430 N ALA A 27 3.679 -1.910 2.999 1.00 0.00 N ATOM 431 CA ALA A 27 3.134 -3.179 3.466 1.00 0.00 C ATOM 432 C ALA A 27 4.209 -4.256 3.554 1.00 0.00 C ATOM 433 O ALA A 27 5.140 -4.289 2.749 1.00 0.00 O ATOM 434 CB ALA A 27 2.008 -3.636 2.551 1.00 0.00 C ATOM 0 H ALA A 27 4.162 -1.961 2.102 1.00 0.00 H new ATOM 0 HA ALA A 27 2.740 -3.020 4.470 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.609 -4.585 2.910 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.216 -2.888 2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.391 -3.764 1.539 1.00 0.00 H new ATOM 440 N PHE A 28 4.064 -5.141 4.534 1.00 0.00 N ATOM 441 CA PHE A 28 5.007 -6.234 4.735 1.00 0.00 C ATOM 442 C PHE A 28 4.272 -7.569 4.763 1.00 0.00 C ATOM 443 O PHE A 28 3.466 -7.824 5.657 1.00 0.00 O ATOM 444 CB PHE A 28 5.784 -6.037 6.038 1.00 0.00 C ATOM 445 CG PHE A 28 6.268 -4.629 6.243 1.00 0.00 C ATOM 446 CD1 PHE A 28 7.295 -4.116 5.467 1.00 0.00 C ATOM 447 CD2 PHE A 28 5.693 -3.819 7.209 1.00 0.00 C ATOM 448 CE1 PHE A 28 7.740 -2.821 5.652 1.00 0.00 C ATOM 449 CE2 PHE A 28 6.134 -2.523 7.398 1.00 0.00 C ATOM 450 CZ PHE A 28 7.159 -2.024 6.619 1.00 0.00 C ATOM 0 H PHE A 28 3.297 -5.122 5.206 1.00 0.00 H new ATOM 0 HA PHE A 28 5.712 -6.237 3.904 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.148 -6.319 6.877 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.640 -6.711 6.046 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.753 -4.735 4.709 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.891 -4.205 7.821 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.541 -2.432 5.041 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.678 -1.901 8.154 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.506 -1.012 6.766 1.00 0.00 H new ATOM 460 N VAL A 29 4.545 -8.415 3.775 1.00 0.00 N ATOM 461 CA VAL A 29 3.897 -9.718 3.690 1.00 0.00 C ATOM 462 C VAL A 29 4.911 -10.829 3.448 1.00 0.00 C ATOM 463 O VAL A 29 5.836 -10.678 2.650 1.00 0.00 O ATOM 464 CB VAL A 29 2.845 -9.745 2.565 1.00 0.00 C ATOM 465 CG1 VAL A 29 1.623 -8.928 2.955 1.00 0.00 C ATOM 466 CG2 VAL A 29 3.442 -9.239 1.261 1.00 0.00 C ATOM 0 H VAL A 29 5.208 -8.222 3.025 1.00 0.00 H new ATOM 0 HA VAL A 29 3.405 -9.888 4.648 1.00 0.00 H new ATOM 0 HB VAL A 29 2.529 -10.777 2.415 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.892 -8.959 2.148 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.182 -9.343 3.861 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.919 -7.895 3.137 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.683 -9.266 0.479 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.790 -8.215 1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.281 -9.873 0.975 1.00 0.00 H new ATOM 476 N LEU A 30 4.726 -11.948 4.141 1.00 0.00 N ATOM 477 CA LEU A 30 5.622 -13.091 4.003 1.00 0.00 C ATOM 478 C LEU A 30 4.846 -14.338 3.588 1.00 0.00 C ATOM 479 O LEU A 30 3.857 -14.704 4.223 1.00 0.00 O ATOM 480 CB LEU A 30 6.360 -13.348 5.318 1.00 0.00 C ATOM 481 CG LEU A 30 5.458 -13.540 6.540 1.00 0.00 C ATOM 482 CD1 LEU A 30 6.183 -14.331 7.618 1.00 0.00 C ATOM 483 CD2 LEU A 30 4.999 -12.193 7.079 1.00 0.00 C ATOM 0 H LEU A 30 3.964 -12.088 4.804 1.00 0.00 H new ATOM 0 HA LEU A 30 6.351 -12.861 3.226 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.981 -14.236 5.201 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.032 -12.512 5.509 1.00 0.00 H new ATOM 0 HG LEU A 30 4.577 -14.105 6.235 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.527 -14.458 8.479 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.461 -15.309 7.226 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.081 -13.793 7.922 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.359 -12.348 7.947 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.868 -11.602 7.369 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.441 -11.663 6.307 1.00 0.00 H new ATOM 495 N MET A 31 5.298 -14.984 2.519 1.00 0.00 N ATOM 496 CA MET A 31 4.644 -16.189 2.023 1.00 0.00 C ATOM 497 C MET A 31 5.330 -17.444 2.554 1.00 0.00 C ATOM 498 O MET A 31 5.499 -18.425 1.831 1.00 0.00 O ATOM 499 CB MET A 31 4.646 -16.201 0.492 1.00 0.00 C ATOM 500 CG MET A 31 4.098 -14.925 -0.126 1.00 0.00 C ATOM 501 SD MET A 31 4.570 -14.735 -1.858 1.00 0.00 S ATOM 502 CE MET A 31 5.140 -13.037 -1.869 1.00 0.00 C ATOM 0 H MET A 31 6.114 -14.694 1.980 1.00 0.00 H new ATOM 0 HA MET A 31 3.614 -16.184 2.380 1.00 0.00 H new ATOM 0 HB2 MET A 31 5.665 -16.357 0.139 1.00 0.00 H new ATOM 0 HB3 MET A 31 4.055 -17.047 0.143 1.00 0.00 H new ATOM 0 HG2 MET A 31 3.011 -14.925 -0.047 1.00 0.00 H new ATOM 0 HG3 MET A 31 4.458 -14.067 0.441 1.00 0.00 H new ATOM 0 HE1 MET A 31 4.610 -12.480 -2.642 1.00 0.00 H new ATOM 0 HE2 MET A 31 4.947 -12.582 -0.897 1.00 0.00 H new ATOM 0 HE3 MET A 31 6.210 -13.014 -2.074 1.00 0.00 H new ATOM 512 N GLY A 32 5.722 -17.403 3.824 1.00 0.00 N ATOM 513 CA GLY A 32 6.385 -18.543 4.431 1.00 0.00 C ATOM 514 C GLY A 32 7.875 -18.564 4.154 1.00 0.00 C ATOM 515 O GLY A 32 8.684 -18.590 5.083 1.00 0.00 O ATOM 0 H GLY A 32 5.593 -16.602 4.442 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.219 -18.524 5.508 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.936 -19.463 4.055 1.00 0.00 H new ATOM 519 N GLU A 33 8.238 -18.554 2.877 1.00 0.00 N ATOM 520 CA GLU A 33 9.641 -18.572 2.478 1.00 0.00 C ATOM 521 C GLU A 33 10.021 -17.284 1.757 1.00 0.00 C ATOM 522 O GLU A 33 11.038 -16.663 2.067 1.00 0.00 O ATOM 523 CB GLU A 33 9.920 -19.779 1.578 1.00 0.00 C ATOM 524 CG GLU A 33 11.118 -20.604 2.019 1.00 0.00 C ATOM 525 CD GLU A 33 10.744 -21.691 3.008 1.00 0.00 C ATOM 526 OE1 GLU A 33 9.696 -22.341 2.807 1.00 0.00 O ATOM 527 OE2 GLU A 33 11.499 -21.892 3.983 1.00 0.00 O ATOM 0 H GLU A 33 7.579 -18.533 2.098 1.00 0.00 H new ATOM 0 HA GLU A 33 10.248 -18.651 3.380 1.00 0.00 H new ATOM 0 HB2 GLU A 33 9.037 -20.418 1.558 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.085 -19.431 0.558 1.00 0.00 H new ATOM 0 HG2 GLU A 33 11.584 -21.058 1.144 1.00 0.00 H new ATOM 0 HG3 GLU A 33 11.861 -19.947 2.471 1.00 0.00 H new ATOM 534 N SER A 34 9.198 -16.888 0.791 1.00 0.00 N ATOM 535 CA SER A 34 9.449 -15.674 0.021 1.00 0.00 C ATOM 536 C SER A 34 8.475 -14.567 0.414 1.00 0.00 C ATOM 537 O SER A 34 7.262 -14.709 0.259 1.00 0.00 O ATOM 538 CB SER A 34 9.331 -15.963 -1.476 1.00 0.00 C ATOM 539 OG SER A 34 10.145 -17.061 -1.849 1.00 0.00 O ATOM 0 H SER A 34 8.352 -17.390 0.523 1.00 0.00 H new ATOM 0 HA SER A 34 10.462 -15.337 0.242 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.292 -16.175 -1.728 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.623 -15.080 -2.044 1.00 0.00 H new ATOM 0 HG SER A 34 10.051 -17.227 -2.810 1.00 0.00 H new ATOM 545 N PHE A 35 9.017 -13.464 0.921 1.00 0.00 N ATOM 546 CA PHE A 35 8.198 -12.330 1.334 1.00 0.00 C ATOM 547 C PHE A 35 8.355 -11.166 0.362 1.00 0.00 C ATOM 548 O PHE A 35 9.446 -10.912 -0.148 1.00 0.00 O ATOM 549 CB PHE A 35 8.583 -11.885 2.746 1.00 0.00 C ATOM 550 CG PHE A 35 10.033 -11.522 2.884 1.00 0.00 C ATOM 551 CD1 PHE A 35 10.495 -10.288 2.460 1.00 0.00 C ATOM 552 CD2 PHE A 35 10.934 -12.418 3.437 1.00 0.00 C ATOM 553 CE1 PHE A 35 11.830 -9.952 2.585 1.00 0.00 C ATOM 554 CE2 PHE A 35 12.269 -12.088 3.565 1.00 0.00 C ATOM 555 CZ PHE A 35 12.719 -10.853 3.137 1.00 0.00 C ATOM 0 H PHE A 35 10.019 -13.332 1.056 1.00 0.00 H new ATOM 0 HA PHE A 35 7.155 -12.645 1.331 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.973 -11.026 3.027 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.349 -12.686 3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.805 -9.580 2.027 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.588 -13.385 3.772 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.178 -8.985 2.251 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.961 -12.794 3.999 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.763 -10.594 3.234 1.00 0.00 H new ATOM 565 N LEU A 36 7.258 -10.459 0.111 1.00 0.00 N ATOM 566 CA LEU A 36 7.275 -9.320 -0.799 1.00 0.00 C ATOM 567 C LEU A 36 7.426 -8.011 -0.028 1.00 0.00 C ATOM 568 O LEU A 36 6.570 -7.654 0.782 1.00 0.00 O ATOM 569 CB LEU A 36 5.994 -9.293 -1.640 1.00 0.00 C ATOM 570 CG LEU A 36 6.205 -9.484 -3.142 1.00 0.00 C ATOM 571 CD1 LEU A 36 7.091 -8.383 -3.702 1.00 0.00 C ATOM 572 CD2 LEU A 36 6.807 -10.853 -3.425 1.00 0.00 C ATOM 0 H LEU A 36 6.347 -10.655 0.525 1.00 0.00 H new ATOM 0 HA LEU A 36 8.132 -9.427 -1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.324 -10.074 -1.280 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.490 -8.340 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 36 5.235 -9.426 -3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.229 -8.536 -4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.620 -7.415 -3.532 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.060 -8.407 -3.204 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.951 -10.972 -4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.768 -10.940 -2.919 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.134 -11.629 -3.061 1.00 0.00 H new ATOM 584 N ARG A 37 8.521 -7.301 -0.282 1.00 0.00 N ATOM 585 CA ARG A 37 8.785 -6.034 0.390 1.00 0.00 C ATOM 586 C ARG A 37 8.426 -4.855 -0.508 1.00 0.00 C ATOM 587 O ARG A 37 9.078 -4.613 -1.523 1.00 0.00 O ATOM 588 CB ARG A 37 10.256 -5.948 0.802 1.00 0.00 C ATOM 589 CG ARG A 37 10.555 -6.614 2.134 1.00 0.00 C ATOM 590 CD ARG A 37 10.586 -5.602 3.269 1.00 0.00 C ATOM 591 NE ARG A 37 11.872 -4.916 3.357 1.00 0.00 N ATOM 592 CZ ARG A 37 12.071 -3.801 4.056 1.00 0.00 C ATOM 593 NH1 ARG A 37 11.071 -3.242 4.728 1.00 0.00 N ATOM 594 NH2 ARG A 37 13.273 -3.241 4.083 1.00 0.00 N ATOM 0 H ARG A 37 9.240 -7.582 -0.949 1.00 0.00 H new ATOM 0 HA ARG A 37 8.161 -5.989 1.283 1.00 0.00 H new ATOM 0 HB2 ARG A 37 10.869 -6.411 0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.549 -4.899 0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.799 -7.371 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.514 -7.128 2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.793 -4.868 3.122 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.380 -6.109 4.212 1.00 0.00 H new ATOM 0 HE ARG A 37 12.664 -5.315 2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.144 -3.667 4.710 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.230 -2.388 5.262 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.045 -3.665 3.568 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.426 -2.386 4.619 1.00 0.00 H new ATOM 608 N SER A 38 7.384 -4.121 -0.126 1.00 0.00 N ATOM 609 CA SER A 38 6.939 -2.966 -0.895 1.00 0.00 C ATOM 610 C SER A 38 7.218 -1.667 -0.139 1.00 0.00 C ATOM 611 O SER A 38 6.444 -1.269 0.731 1.00 0.00 O ATOM 612 CB SER A 38 5.444 -3.077 -1.202 1.00 0.00 C ATOM 613 OG SER A 38 4.740 -3.651 -0.113 1.00 0.00 O ATOM 0 H SER A 38 6.833 -4.307 0.712 1.00 0.00 H new ATOM 0 HA SER A 38 7.496 -2.948 -1.832 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.040 -2.088 -1.420 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.297 -3.685 -2.095 1.00 0.00 H new ATOM 0 HG SER A 38 3.979 -4.167 -0.451 1.00 0.00 H new ATOM 619 N PRO A 39 8.333 -0.985 -0.462 1.00 0.00 N ATOM 620 CA PRO A 39 8.706 0.273 0.194 1.00 0.00 C ATOM 621 C PRO A 39 7.542 1.256 0.272 1.00 0.00 C ATOM 622 O PRO A 39 6.533 1.094 -0.413 1.00 0.00 O ATOM 623 CB PRO A 39 9.811 0.822 -0.709 1.00 0.00 C ATOM 624 CG PRO A 39 10.429 -0.385 -1.322 1.00 0.00 C ATOM 625 CD PRO A 39 9.315 -1.384 -1.489 1.00 0.00 C ATOM 0 HA PRO A 39 9.015 0.120 1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.406 1.490 -1.470 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.542 1.395 -0.138 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.884 -0.145 -2.283 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.219 -0.784 -0.686 1.00 0.00 H new ATOM 0 HD2 PRO A 39 8.887 -1.343 -2.490 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.665 -2.404 -1.334 1.00 0.00 H new ATOM 633 N ALA A 40 7.689 2.276 1.112 1.00 0.00 N ATOM 634 CA ALA A 40 6.650 3.286 1.282 1.00 0.00 C ATOM 635 C ALA A 40 6.304 3.947 -0.048 1.00 0.00 C ATOM 636 O ALA A 40 7.170 4.510 -0.717 1.00 0.00 O ATOM 637 CB ALA A 40 7.090 4.331 2.295 1.00 0.00 C ATOM 0 H ALA A 40 8.519 2.425 1.686 1.00 0.00 H new ATOM 0 HA ALA A 40 5.754 2.790 1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.305 5.078 2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.279 3.850 3.255 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.002 4.815 1.946 1.00 0.00 H new ATOM 643 N PHE A 41 5.031 3.876 -0.424 1.00 0.00 N ATOM 644 CA PHE A 41 4.568 4.468 -1.673 1.00 0.00 C ATOM 645 C PHE A 41 3.760 5.735 -1.409 1.00 0.00 C ATOM 646 O PHE A 41 3.599 6.152 -0.262 1.00 0.00 O ATOM 647 CB PHE A 41 3.722 3.463 -2.456 1.00 0.00 C ATOM 648 CG PHE A 41 4.537 2.450 -3.207 1.00 0.00 C ATOM 649 CD1 PHE A 41 5.193 2.800 -4.377 1.00 0.00 C ATOM 650 CD2 PHE A 41 4.647 1.149 -2.745 1.00 0.00 C ATOM 651 CE1 PHE A 41 5.944 1.871 -5.071 1.00 0.00 C ATOM 652 CE2 PHE A 41 5.397 0.215 -3.435 1.00 0.00 C ATOM 653 CZ PHE A 41 6.046 0.576 -4.600 1.00 0.00 C ATOM 0 H PHE A 41 4.302 3.414 0.119 1.00 0.00 H new ATOM 0 HA PHE A 41 5.443 4.734 -2.265 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.058 2.943 -1.765 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.090 4.003 -3.161 1.00 0.00 H new ATOM 0 HD1 PHE A 41 5.116 3.811 -4.750 1.00 0.00 H new ATOM 0 HD2 PHE A 41 4.141 0.861 -1.835 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.451 2.157 -5.981 1.00 0.00 H new ATOM 0 HE2 PHE A 41 5.476 -0.796 -3.064 1.00 0.00 H new ATOM 0 HZ PHE A 41 6.632 -0.152 -5.141 1.00 0.00 H new ATOM 663 N THR A 42 3.254 6.343 -2.478 1.00 0.00 N ATOM 664 CA THR A 42 2.463 7.562 -2.359 1.00 0.00 C ATOM 665 C THR A 42 1.015 7.327 -2.778 1.00 0.00 C ATOM 666 O THR A 42 0.325 8.253 -3.205 1.00 0.00 O ATOM 667 CB THR A 42 3.053 8.698 -3.214 1.00 0.00 C ATOM 668 OG1 THR A 42 3.640 8.162 -4.405 1.00 0.00 O ATOM 669 CG2 THR A 42 4.103 9.475 -2.432 1.00 0.00 C ATOM 0 H THR A 42 3.378 6.012 -3.435 1.00 0.00 H new ATOM 0 HA THR A 42 2.490 7.852 -1.309 1.00 0.00 H new ATOM 0 HB THR A 42 2.244 9.378 -3.482 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.011 8.892 -4.944 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.506 10.272 -3.057 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.647 9.907 -1.541 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.909 8.803 -2.138 1.00 0.00 H new ATOM 677 N VAL A 43 0.559 6.085 -2.652 1.00 0.00 N ATOM 678 CA VAL A 43 -0.808 5.733 -3.016 1.00 0.00 C ATOM 679 C VAL A 43 -1.367 4.666 -2.077 1.00 0.00 C ATOM 680 O VAL A 43 -0.835 3.558 -2.001 1.00 0.00 O ATOM 681 CB VAL A 43 -0.888 5.223 -4.470 1.00 0.00 C ATOM 682 CG1 VAL A 43 -0.066 3.955 -4.641 1.00 0.00 C ATOM 683 CG2 VAL A 43 -2.335 4.988 -4.875 1.00 0.00 C ATOM 0 H VAL A 43 1.116 5.306 -2.301 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.406 6.640 -2.926 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.471 5.988 -5.125 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.136 3.612 -5.673 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.976 4.161 -4.397 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.448 3.181 -3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.371 4.629 -5.903 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -2.781 4.244 -4.215 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.891 5.922 -4.797 1.00 0.00 H new ATOM 693 N PRO A 44 -2.451 4.981 -1.343 1.00 0.00 N ATOM 694 CA PRO A 44 -3.071 4.038 -0.409 1.00 0.00 C ATOM 695 C PRO A 44 -3.900 2.972 -1.120 1.00 0.00 C ATOM 696 O PRO A 44 -4.142 1.895 -0.575 1.00 0.00 O ATOM 697 CB PRO A 44 -3.969 4.933 0.443 1.00 0.00 C ATOM 698 CG PRO A 44 -4.339 6.059 -0.459 1.00 0.00 C ATOM 699 CD PRO A 44 -3.155 6.279 -1.365 1.00 0.00 C ATOM 0 HA PRO A 44 -2.329 3.481 0.163 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.852 4.395 0.789 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.446 5.291 1.330 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.231 5.818 -1.036 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.563 6.959 0.114 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.467 6.548 -2.374 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.518 7.086 -1.003 1.00 0.00 H new ATOM 707 N GLU A 45 -4.336 3.279 -2.338 1.00 0.00 N ATOM 708 CA GLU A 45 -5.140 2.347 -3.120 1.00 0.00 C ATOM 709 C GLU A 45 -4.346 1.088 -3.456 1.00 0.00 C ATOM 710 O GLU A 45 -4.837 -0.028 -3.295 1.00 0.00 O ATOM 711 CB GLU A 45 -5.624 3.016 -4.408 1.00 0.00 C ATOM 712 CG GLU A 45 -6.848 3.894 -4.214 1.00 0.00 C ATOM 713 CD GLU A 45 -6.883 5.066 -5.176 1.00 0.00 C ATOM 714 OE1 GLU A 45 -7.081 4.835 -6.387 1.00 0.00 O ATOM 715 OE2 GLU A 45 -6.710 6.215 -4.717 1.00 0.00 O ATOM 0 H GLU A 45 -4.146 4.166 -2.804 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.003 2.060 -2.519 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.815 3.620 -4.820 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.853 2.245 -5.144 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.747 3.292 -4.347 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.864 4.268 -3.190 1.00 0.00 H new ATOM 722 N SER A 46 -3.117 1.277 -3.924 1.00 0.00 N ATOM 723 CA SER A 46 -2.255 0.157 -4.285 1.00 0.00 C ATOM 724 C SER A 46 -1.838 -0.639 -3.051 1.00 0.00 C ATOM 725 O SER A 46 -1.522 -1.824 -3.146 1.00 0.00 O ATOM 726 CB SER A 46 -1.014 0.660 -5.024 1.00 0.00 C ATOM 727 OG SER A 46 -0.323 -0.409 -5.648 1.00 0.00 O ATOM 0 H SER A 46 -2.695 2.195 -4.062 1.00 0.00 H new ATOM 0 HA SER A 46 -2.821 -0.503 -4.942 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.307 1.395 -5.774 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.350 1.166 -4.323 1.00 0.00 H new ATOM 0 HG SER A 46 0.465 -0.061 -6.115 1.00 0.00 H new ATOM 733 N ALA A 47 -1.837 0.018 -1.896 1.00 0.00 N ATOM 734 CA ALA A 47 -1.456 -0.633 -0.648 1.00 0.00 C ATOM 735 C ALA A 47 -2.392 -1.792 -0.321 1.00 0.00 C ATOM 736 O ALA A 47 -1.951 -2.926 -0.133 1.00 0.00 O ATOM 737 CB ALA A 47 -1.450 0.375 0.491 1.00 0.00 C ATOM 0 H ALA A 47 -2.095 1.000 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.451 -1.036 -0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.164 -0.124 1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.736 1.169 0.271 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.446 0.804 0.603 1.00 0.00 H new ATOM 743 N GLN A 48 -3.685 -1.498 -0.253 1.00 0.00 N ATOM 744 CA GLN A 48 -4.689 -2.511 0.055 1.00 0.00 C ATOM 745 C GLN A 48 -4.751 -3.574 -1.041 1.00 0.00 C ATOM 746 O GLN A 48 -5.036 -4.741 -0.770 1.00 0.00 O ATOM 747 CB GLN A 48 -6.063 -1.849 0.236 1.00 0.00 C ATOM 748 CG GLN A 48 -7.237 -2.818 0.200 1.00 0.00 C ATOM 749 CD GLN A 48 -6.994 -4.071 1.018 1.00 0.00 C ATOM 750 OE1 GLN A 48 -6.565 -4.003 2.170 1.00 0.00 O ATOM 751 NE2 GLN A 48 -7.268 -5.227 0.423 1.00 0.00 N ATOM 0 H GLN A 48 -4.064 -0.564 -0.407 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.405 -3.004 0.985 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.075 -1.318 1.188 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.199 -1.103 -0.547 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.129 -2.314 0.573 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.438 -3.099 -0.834 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.622 -5.237 -0.534 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.124 -6.104 0.923 1.00 0.00 H new ATOM 760 N ARG A 49 -4.489 -3.164 -2.277 1.00 0.00 N ATOM 761 CA ARG A 49 -4.525 -4.085 -3.409 1.00 0.00 C ATOM 762 C ARG A 49 -3.223 -4.875 -3.530 1.00 0.00 C ATOM 763 O ARG A 49 -3.203 -5.966 -4.098 1.00 0.00 O ATOM 764 CB ARG A 49 -4.791 -3.316 -4.705 1.00 0.00 C ATOM 765 CG ARG A 49 -5.797 -3.995 -5.621 1.00 0.00 C ATOM 766 CD ARG A 49 -5.933 -3.258 -6.944 1.00 0.00 C ATOM 767 NE ARG A 49 -7.033 -3.780 -7.751 1.00 0.00 N ATOM 768 CZ ARG A 49 -7.242 -3.451 -9.024 1.00 0.00 C ATOM 769 NH1 ARG A 49 -6.427 -2.603 -9.639 1.00 0.00 N ATOM 770 NH2 ARG A 49 -8.268 -3.971 -9.683 1.00 0.00 N ATOM 0 H ARG A 49 -4.250 -2.203 -2.521 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.334 -4.794 -3.236 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.153 -2.318 -4.458 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.851 -3.190 -5.242 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.486 -5.023 -5.806 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.768 -4.040 -5.127 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.095 -2.197 -6.753 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.001 -3.342 -7.503 1.00 0.00 H new ATOM 0 HE ARG A 49 -7.680 -4.436 -7.313 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.636 -2.200 -9.136 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.591 -2.354 -10.614 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.897 -4.623 -9.215 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.428 -3.719 -10.658 1.00 0.00 H new ATOM 784 N TRP A 50 -2.138 -4.320 -2.998 1.00 0.00 N ATOM 785 CA TRP A 50 -0.837 -4.978 -3.057 1.00 0.00 C ATOM 786 C TRP A 50 -0.687 -6.008 -1.941 1.00 0.00 C ATOM 787 O TRP A 50 -0.450 -7.189 -2.200 1.00 0.00 O ATOM 788 CB TRP A 50 0.288 -3.945 -2.965 1.00 0.00 C ATOM 789 CG TRP A 50 1.653 -4.536 -3.147 1.00 0.00 C ATOM 790 CD1 TRP A 50 2.455 -5.062 -2.174 1.00 0.00 C ATOM 791 CD2 TRP A 50 2.377 -4.661 -4.376 1.00 0.00 C ATOM 792 NE1 TRP A 50 3.633 -5.506 -2.724 1.00 0.00 N ATOM 793 CE2 TRP A 50 3.609 -5.270 -4.074 1.00 0.00 C ATOM 794 CE3 TRP A 50 2.102 -4.316 -5.702 1.00 0.00 C ATOM 795 CZ2 TRP A 50 4.564 -5.543 -5.051 1.00 0.00 C ATOM 796 CZ3 TRP A 50 3.051 -4.587 -6.671 1.00 0.00 C ATOM 797 CH2 TRP A 50 4.269 -5.195 -6.340 1.00 0.00 C ATOM 0 H TRP A 50 -2.134 -3.418 -2.522 1.00 0.00 H new ATOM 0 HA TRP A 50 -0.770 -5.497 -4.013 1.00 0.00 H new ATOM 0 HB2 TRP A 50 0.129 -3.177 -3.721 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.240 -3.451 -1.994 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.200 -5.120 -1.126 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.400 -5.940 -2.211 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.166 -3.846 -5.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.503 -6.013 -4.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.850 -4.326 -7.699 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.990 -5.393 -7.119 1.00 0.00 H new ATOM 808 N ALA A 51 -0.822 -5.554 -0.699 1.00 0.00 N ATOM 809 CA ALA A 51 -0.697 -6.435 0.457 1.00 0.00 C ATOM 810 C ALA A 51 -1.667 -7.611 0.370 1.00 0.00 C ATOM 811 O ALA A 51 -1.261 -8.770 0.442 1.00 0.00 O ATOM 812 CB ALA A 51 -0.929 -5.654 1.742 1.00 0.00 C ATOM 0 H ALA A 51 -1.018 -4.580 -0.467 1.00 0.00 H new ATOM 0 HA ALA A 51 0.316 -6.837 0.463 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.833 -6.323 2.597 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.191 -4.856 1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.930 -5.222 1.730 1.00 0.00 H new ATOM 818 N ASN A 52 -2.950 -7.301 0.218 1.00 0.00 N ATOM 819 CA ASN A 52 -3.981 -8.332 0.125 1.00 0.00 C ATOM 820 C ASN A 52 -3.715 -9.275 -1.044 1.00 0.00 C ATOM 821 O ASN A 52 -4.026 -10.464 -0.977 1.00 0.00 O ATOM 822 CB ASN A 52 -5.360 -7.690 -0.027 1.00 0.00 C ATOM 823 CG ASN A 52 -6.436 -8.446 0.728 1.00 0.00 C ATOM 824 OD1 ASN A 52 -7.351 -9.009 0.128 1.00 0.00 O ATOM 825 ND2 ASN A 52 -6.330 -8.461 2.051 1.00 0.00 N ATOM 0 H ASN A 52 -3.302 -6.346 0.156 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.956 -8.915 1.046 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.321 -6.662 0.334 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.623 -7.647 -1.084 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -7.025 -8.953 2.613 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.554 -7.980 2.506 1.00 0.00 H new ATOM 832 N GLN A 53 -3.140 -8.739 -2.116 1.00 0.00 N ATOM 833 CA GLN A 53 -2.837 -9.535 -3.301 1.00 0.00 C ATOM 834 C GLN A 53 -1.917 -10.702 -2.953 1.00 0.00 C ATOM 835 O GLN A 53 -2.119 -11.824 -3.419 1.00 0.00 O ATOM 836 CB GLN A 53 -2.190 -8.660 -4.377 1.00 0.00 C ATOM 837 CG GLN A 53 -3.131 -8.308 -5.520 1.00 0.00 C ATOM 838 CD GLN A 53 -2.499 -7.362 -6.522 1.00 0.00 C ATOM 839 OE1 GLN A 53 -3.088 -6.346 -6.890 1.00 0.00 O ATOM 840 NE2 GLN A 53 -1.294 -7.692 -6.970 1.00 0.00 N ATOM 0 H GLN A 53 -2.874 -7.757 -2.189 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.773 -9.939 -3.687 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.829 -7.740 -3.917 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.319 -9.178 -4.780 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.436 -9.222 -6.030 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -4.035 -7.853 -5.115 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.842 -8.544 -6.638 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.820 -7.094 -7.646 1.00 0.00 H new ATOM 849 N ILE A 54 -0.906 -10.430 -2.135 1.00 0.00 N ATOM 850 CA ILE A 54 0.044 -11.449 -1.727 1.00 0.00 C ATOM 851 C ILE A 54 -0.634 -12.535 -0.897 1.00 0.00 C ATOM 852 O ILE A 54 -0.373 -13.724 -1.080 1.00 0.00 O ATOM 853 CB ILE A 54 1.191 -10.829 -0.911 1.00 0.00 C ATOM 854 CG1 ILE A 54 1.811 -9.655 -1.670 1.00 0.00 C ATOM 855 CG2 ILE A 54 2.241 -11.878 -0.599 1.00 0.00 C ATOM 856 CD1 ILE A 54 2.331 -10.030 -3.041 1.00 0.00 C ATOM 0 H ILE A 54 -0.726 -9.506 -1.742 1.00 0.00 H new ATOM 0 HA ILE A 54 0.448 -11.899 -2.634 1.00 0.00 H new ATOM 0 HB ILE A 54 0.788 -10.454 0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 54 1.066 -8.867 -1.776 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.629 -9.243 -1.080 1.00 0.00 H new ATOM 0 HG21 ILE A 54 3.047 -11.426 -0.021 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.789 -12.685 -0.022 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.643 -12.279 -1.530 1.00 0.00 H new ATOM 0 HD11 ILE A 54 2.757 -9.149 -3.522 1.00 0.00 H new ATOM 0 HD12 ILE A 54 3.100 -10.796 -2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.512 -10.415 -3.648 1.00 0.00 H new ATOM 868 N ARG A 55 -1.502 -12.118 0.020 1.00 0.00 N ATOM 869 CA ARG A 55 -2.217 -13.054 0.885 1.00 0.00 C ATOM 870 C ARG A 55 -2.868 -14.172 0.073 1.00 0.00 C ATOM 871 O ARG A 55 -3.070 -15.278 0.575 1.00 0.00 O ATOM 872 CB ARG A 55 -3.280 -12.317 1.701 1.00 0.00 C ATOM 873 CG ARG A 55 -3.822 -13.128 2.866 1.00 0.00 C ATOM 874 CD ARG A 55 -4.893 -12.366 3.629 1.00 0.00 C ATOM 875 NE ARG A 55 -6.221 -12.565 3.056 1.00 0.00 N ATOM 876 CZ ARG A 55 -7.267 -11.783 3.314 1.00 0.00 C ATOM 877 NH1 ARG A 55 -7.142 -10.746 4.135 1.00 0.00 N ATOM 878 NH2 ARG A 55 -8.441 -12.036 2.751 1.00 0.00 N ATOM 0 H ARG A 55 -1.728 -11.137 0.184 1.00 0.00 H new ATOM 0 HA ARG A 55 -1.491 -13.503 1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -2.855 -11.389 2.082 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -4.106 -12.043 1.044 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -4.236 -14.066 2.496 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -3.006 -13.385 3.542 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -4.895 -12.689 4.670 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -4.653 -11.303 3.626 1.00 0.00 H new ATOM 0 HE ARG A 55 -6.355 -13.351 2.420 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -6.242 -10.546 4.571 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.946 -10.150 4.330 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -8.543 -12.831 2.120 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.242 -11.436 2.950 1.00 0.00 H new