USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 361 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 1 PHE N :NH3+ -120:sc= 0.103 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -149:sc= -0.154 (180deg=-1.66!) USER MOD Single : A 19 SER OG : rot 103:sc= 1.34 USER MOD Single : A 20 THR OG1 : rot 97:sc= 1.28 USER MOD Single : A 30 HIS : no HE2:sc= -1.27! C(o=-1.3!,f=-7.9!) USER MOD Single : A 38 TYR OH : rot -70:sc= 0.376 USER MOD Single : A 45 GLN : amide:sc= 1.09 K(o=1.1,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 25.966 9.935 -1.397 1.00 0.00 N ATOM 2 CA PHE A 1 26.632 9.172 -0.310 1.00 0.00 C ATOM 3 C PHE A 1 25.621 8.948 0.801 1.00 0.00 C ATOM 4 O PHE A 1 24.541 9.493 0.764 1.00 0.00 O ATOM 5 CB PHE A 1 27.781 10.055 0.184 1.00 0.00 C ATOM 6 CG PHE A 1 28.959 9.185 0.547 1.00 0.00 C ATOM 7 CD1 PHE A 1 29.744 8.612 -0.462 1.00 0.00 C ATOM 8 CD2 PHE A 1 29.266 8.948 1.893 1.00 0.00 C ATOM 9 CE1 PHE A 1 30.834 7.803 -0.124 1.00 0.00 C ATOM 10 CE2 PHE A 1 30.356 8.138 2.228 1.00 0.00 C ATOM 11 CZ PHE A 1 31.141 7.566 1.221 1.00 0.00 C ATOM 0 H1 PHE A 1 25.987 9.378 -2.275 1.00 0.00 H new ATOM 0 H2 PHE A 1 24.979 10.127 -1.132 1.00 0.00 H new ATOM 0 H3 PHE A 1 26.466 10.835 -1.546 1.00 0.00 H new ATOM 0 HA PHE A 1 27.006 8.203 -0.641 1.00 0.00 H new ATOM 0 HB2 PHE A 1 28.066 10.768 -0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 1 27.462 10.635 1.050 1.00 0.00 H new ATOM 0 HD1 PHE A 1 29.508 8.795 -1.500 1.00 0.00 H new ATOM 0 HD2 PHE A 1 28.662 9.390 2.671 1.00 0.00 H new ATOM 0 HE1 PHE A 1 31.439 7.361 -0.902 1.00 0.00 H new ATOM 0 HE2 PHE A 1 30.592 7.954 3.266 1.00 0.00 H new ATOM 0 HZ PHE A 1 31.983 6.942 1.481 1.00 0.00 H new ATOM 23 N GLY A 2 25.949 8.158 1.779 1.00 0.00 N ATOM 24 CA GLY A 2 24.980 7.914 2.876 1.00 0.00 C ATOM 25 C GLY A 2 24.030 6.806 2.441 1.00 0.00 C ATOM 26 O GLY A 2 23.175 7.005 1.602 1.00 0.00 O ATOM 0 H GLY A 2 26.842 7.673 1.866 1.00 0.00 H new ATOM 0 HA2 GLY A 2 25.504 7.628 3.788 1.00 0.00 H new ATOM 0 HA3 GLY A 2 24.424 8.824 3.100 1.00 0.00 H new ATOM 30 N PHE A 3 24.177 5.633 2.986 1.00 0.00 N ATOM 31 CA PHE A 3 23.281 4.518 2.579 1.00 0.00 C ATOM 32 C PHE A 3 21.833 4.874 2.884 1.00 0.00 C ATOM 33 O PHE A 3 20.938 4.499 2.165 1.00 0.00 O ATOM 34 CB PHE A 3 23.706 3.308 3.412 1.00 0.00 C ATOM 35 CG PHE A 3 24.747 2.516 2.655 1.00 0.00 C ATOM 36 CD1 PHE A 3 26.002 3.078 2.388 1.00 0.00 C ATOM 37 CD2 PHE A 3 24.454 1.218 2.219 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.961 2.342 1.685 1.00 0.00 C ATOM 39 CE2 PHE A 3 25.415 0.483 1.518 1.00 0.00 C ATOM 40 CZ PHE A 3 26.669 1.044 1.250 1.00 0.00 C ATOM 0 H PHE A 3 24.875 5.399 3.692 1.00 0.00 H new ATOM 0 HA PHE A 3 23.355 4.316 1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.109 3.636 4.370 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.842 2.680 3.628 1.00 0.00 H new ATOM 0 HD1 PHE A 3 26.229 4.079 2.725 1.00 0.00 H new ATOM 0 HD2 PHE A 3 23.486 0.785 2.424 1.00 0.00 H new ATOM 0 HE1 PHE A 3 27.928 2.776 1.477 1.00 0.00 H new ATOM 0 HE2 PHE A 3 25.189 -0.519 1.183 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.411 0.476 0.708 1.00 0.00 H new ATOM 50 N LYS A 4 21.590 5.586 3.950 1.00 0.00 N ATOM 51 CA LYS A 4 20.186 5.945 4.295 1.00 0.00 C ATOM 52 C LYS A 4 19.483 6.572 3.094 1.00 0.00 C ATOM 53 O LYS A 4 18.305 6.359 2.880 1.00 0.00 O ATOM 54 CB LYS A 4 20.286 6.954 5.442 1.00 0.00 C ATOM 55 CG LYS A 4 20.506 6.214 6.766 1.00 0.00 C ATOM 56 CD LYS A 4 19.330 5.265 7.026 1.00 0.00 C ATOM 57 CE LYS A 4 19.055 5.173 8.534 1.00 0.00 C ATOM 58 NZ LYS A 4 20.396 5.078 9.184 1.00 0.00 N ATOM 0 H LYS A 4 22.300 5.933 4.595 1.00 0.00 H new ATOM 0 HA LYS A 4 19.606 5.067 4.580 1.00 0.00 H new ATOM 0 HB2 LYS A 4 21.109 7.645 5.260 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.375 7.550 5.495 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.439 5.652 6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 4 20.597 6.929 7.583 1.00 0.00 H new ATOM 0 HD2 LYS A 4 18.441 5.623 6.507 1.00 0.00 H new ATOM 0 HD3 LYS A 4 19.555 4.276 6.628 1.00 0.00 H new ATOM 0 HE2 LYS A 4 18.510 6.049 8.887 1.00 0.00 H new ATOM 0 HE3 LYS A 4 18.444 4.301 8.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 20.320 4.515 10.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 21.066 4.620 8.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 20.737 6.032 9.417 1.00 0.00 H new ATOM 72 N ASP A 5 20.179 7.340 2.308 1.00 0.00 N ATOM 73 CA ASP A 5 19.518 7.956 1.127 1.00 0.00 C ATOM 74 C ASP A 5 19.304 6.883 0.079 1.00 0.00 C ATOM 75 O ASP A 5 18.272 6.818 -0.559 1.00 0.00 O ATOM 76 CB ASP A 5 20.470 9.031 0.614 1.00 0.00 C ATOM 77 CG ASP A 5 19.964 10.397 1.077 1.00 0.00 C ATOM 78 OD1 ASP A 5 19.701 10.534 2.263 1.00 0.00 O ATOM 79 OD2 ASP A 5 19.818 11.274 0.245 1.00 0.00 O ATOM 0 H ASP A 5 21.166 7.567 2.429 1.00 0.00 H new ATOM 0 HA ASP A 5 18.549 8.392 1.371 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.478 8.854 0.990 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.526 8.998 -0.474 1.00 0.00 H new ATOM 85 N ILE A 6 20.261 6.023 -0.086 1.00 0.00 N ATOM 86 CA ILE A 6 20.100 4.934 -1.077 1.00 0.00 C ATOM 87 C ILE A 6 18.933 4.054 -0.639 1.00 0.00 C ATOM 88 O ILE A 6 18.075 3.712 -1.425 1.00 0.00 O ATOM 89 CB ILE A 6 21.418 4.154 -1.047 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.596 5.129 -1.114 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.488 3.212 -2.251 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.622 4.614 -2.124 1.00 0.00 C ATOM 0 H ILE A 6 21.146 6.027 0.421 1.00 0.00 H new ATOM 0 HA ILE A 6 19.889 5.296 -2.083 1.00 0.00 H new ATOM 0 HB ILE A 6 21.467 3.577 -0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.247 6.119 -1.406 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.056 5.230 -0.131 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.427 2.659 -2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.653 2.512 -2.214 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.434 3.793 -3.171 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.462 5.306 -2.174 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.979 3.632 -1.812 1.00 0.00 H new ATOM 0 HD13 ILE A 6 23.157 4.536 -3.107 1.00 0.00 H new ATOM 104 N ILE A 7 18.884 3.704 0.616 1.00 0.00 N ATOM 105 CA ILE A 7 17.759 2.866 1.100 1.00 0.00 C ATOM 106 C ILE A 7 16.457 3.615 0.845 1.00 0.00 C ATOM 107 O ILE A 7 15.469 3.042 0.432 1.00 0.00 O ATOM 108 CB ILE A 7 17.998 2.680 2.603 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.425 2.181 2.843 1.00 0.00 C ATOM 110 CG2 ILE A 7 17.012 1.650 3.158 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.401 1.017 3.832 1.00 0.00 C ATOM 0 H ILE A 7 19.573 3.962 1.323 1.00 0.00 H new ATOM 0 HA ILE A 7 17.698 1.901 0.597 1.00 0.00 H new ATOM 0 HB ILE A 7 17.854 3.637 3.105 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.873 1.862 1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.043 2.990 3.233 1.00 0.00 H new ATOM 0 HG21 ILE A 7 17.184 1.520 4.226 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.992 1.998 2.995 1.00 0.00 H new ATOM 0 HG23 ILE A 7 17.156 0.697 2.649 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.418 0.663 4.002 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.971 1.351 4.776 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.798 0.206 3.425 1.00 0.00 H new ATOM 123 N ARG A 8 16.451 4.897 1.075 1.00 0.00 N ATOM 124 CA ARG A 8 15.218 5.680 0.826 1.00 0.00 C ATOM 125 C ARG A 8 14.858 5.564 -0.650 1.00 0.00 C ATOM 126 O ARG A 8 13.723 5.317 -1.008 1.00 0.00 O ATOM 127 CB ARG A 8 15.576 7.124 1.188 1.00 0.00 C ATOM 128 CG ARG A 8 14.306 7.978 1.227 1.00 0.00 C ATOM 129 CD ARG A 8 14.691 9.458 1.314 1.00 0.00 C ATOM 130 NE ARG A 8 15.410 9.602 2.611 1.00 0.00 N ATOM 131 CZ ARG A 8 16.670 9.982 2.618 1.00 0.00 C ATOM 132 NH1 ARG A 8 17.004 11.149 2.105 1.00 0.00 N ATOM 133 NH2 ARG A 8 17.594 9.190 3.120 1.00 0.00 N ATOM 0 H ARG A 8 17.246 5.433 1.424 1.00 0.00 H new ATOM 0 HA ARG A 8 14.364 5.332 1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.075 7.153 2.157 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.276 7.529 0.457 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.706 7.799 0.335 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.693 7.699 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.327 9.749 0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.808 10.097 1.281 1.00 0.00 H new ATOM 0 HE ARG A 8 14.928 9.407 3.489 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.287 11.754 1.705 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.979 11.447 2.108 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.333 8.282 3.504 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.570 9.485 3.125 1.00 0.00 H new ATOM 147 N ALA A 9 15.822 5.730 -1.510 1.00 0.00 N ATOM 148 CA ALA A 9 15.534 5.613 -2.964 1.00 0.00 C ATOM 149 C ALA A 9 15.049 4.205 -3.257 1.00 0.00 C ATOM 150 O ALA A 9 14.095 4.004 -3.979 1.00 0.00 O ATOM 151 CB ALA A 9 16.860 5.868 -3.677 1.00 0.00 C ATOM 0 H ALA A 9 16.791 5.940 -1.271 1.00 0.00 H new ATOM 0 HA ALA A 9 14.768 6.316 -3.292 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.713 5.796 -4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.222 6.865 -3.426 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.592 5.126 -3.360 1.00 0.00 H new ATOM 157 N ILE A 10 15.698 3.228 -2.699 1.00 0.00 N ATOM 158 CA ILE A 10 15.271 1.831 -2.944 1.00 0.00 C ATOM 159 C ILE A 10 13.857 1.646 -2.406 1.00 0.00 C ATOM 160 O ILE A 10 13.029 1.003 -3.012 1.00 0.00 O ATOM 161 CB ILE A 10 16.268 0.956 -2.182 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.682 1.210 -2.709 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.920 -0.520 -2.383 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.189 -0.043 -3.423 1.00 0.00 C ATOM 0 H ILE A 10 16.505 3.337 -2.085 1.00 0.00 H new ATOM 0 HA ILE A 10 15.258 1.571 -4.002 1.00 0.00 H new ATOM 0 HB ILE A 10 16.219 1.203 -1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.680 2.057 -3.395 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.348 1.468 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.633 -1.139 -1.838 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.914 -0.711 -2.009 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.965 -0.763 -3.445 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.196 0.135 -3.800 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.206 -0.879 -2.723 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.527 -0.280 -4.256 1.00 0.00 H new ATOM 176 N ARG A 11 13.566 2.211 -1.277 1.00 0.00 N ATOM 177 CA ARG A 11 12.197 2.067 -0.732 1.00 0.00 C ATOM 178 C ARG A 11 11.221 2.723 -1.698 1.00 0.00 C ATOM 179 O ARG A 11 10.156 2.208 -1.970 1.00 0.00 O ATOM 180 CB ARG A 11 12.205 2.799 0.613 1.00 0.00 C ATOM 181 CG ARG A 11 10.793 2.811 1.211 1.00 0.00 C ATOM 182 CD ARG A 11 10.129 1.442 1.006 1.00 0.00 C ATOM 183 NE ARG A 11 8.800 1.548 1.667 1.00 0.00 N ATOM 184 CZ ARG A 11 7.716 1.662 0.931 1.00 0.00 C ATOM 185 NH1 ARG A 11 7.272 0.616 0.257 1.00 0.00 N ATOM 186 NH2 ARG A 11 7.091 2.823 0.859 1.00 0.00 N ATOM 0 H ARG A 11 14.211 2.763 -0.711 1.00 0.00 H new ATOM 0 HA ARG A 11 11.899 1.027 -0.603 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.895 2.309 1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.561 3.820 0.479 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.841 3.047 2.274 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.195 3.590 0.738 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.024 1.210 -0.054 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.726 0.645 1.449 1.00 0.00 H new ATOM 0 HE ARG A 11 8.730 1.532 2.684 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.769 -0.273 0.309 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.432 0.697 -0.316 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.449 3.628 1.373 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.250 2.915 0.289 1.00 0.00 H new ATOM 200 N ARG A 12 11.576 3.859 -2.217 1.00 0.00 N ATOM 201 CA ARG A 12 10.667 4.552 -3.164 1.00 0.00 C ATOM 202 C ARG A 12 10.575 3.775 -4.472 1.00 0.00 C ATOM 203 O ARG A 12 9.514 3.660 -5.057 1.00 0.00 O ATOM 204 CB ARG A 12 11.293 5.923 -3.415 1.00 0.00 C ATOM 205 CG ARG A 12 10.542 6.990 -2.616 1.00 0.00 C ATOM 206 CD ARG A 12 9.619 7.778 -3.553 1.00 0.00 C ATOM 207 NE ARG A 12 8.790 6.752 -4.249 1.00 0.00 N ATOM 208 CZ ARG A 12 8.590 6.843 -5.548 1.00 0.00 C ATOM 209 NH1 ARG A 12 8.248 8.006 -6.073 1.00 0.00 N ATOM 210 NH2 ARG A 12 8.734 5.777 -6.315 1.00 0.00 N ATOM 0 H ARG A 12 12.456 4.338 -2.027 1.00 0.00 H new ATOM 0 HA ARG A 12 9.658 4.635 -2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.344 5.912 -3.126 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.258 6.160 -4.478 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.959 6.522 -1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.250 7.664 -2.135 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.994 8.475 -2.994 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.194 8.368 -4.266 1.00 0.00 H new ATOM 0 HE ARG A 12 8.379 5.982 -3.721 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.141 8.824 -5.474 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.091 8.086 -7.078 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.000 4.883 -5.901 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.579 5.848 -7.321 1.00 0.00 H new ATOM 224 N ILE A 13 11.665 3.261 -4.952 1.00 0.00 N ATOM 225 CA ILE A 13 11.611 2.512 -6.229 1.00 0.00 C ATOM 226 C ILE A 13 10.982 1.140 -5.987 1.00 0.00 C ATOM 227 O ILE A 13 10.371 0.562 -6.863 1.00 0.00 O ATOM 228 CB ILE A 13 13.069 2.394 -6.692 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.110 1.979 -8.163 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.810 1.354 -5.858 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.537 0.515 -8.263 1.00 0.00 C ATOM 0 H ILE A 13 12.586 3.326 -4.519 1.00 0.00 H new ATOM 0 HA ILE A 13 11.004 3.007 -6.987 1.00 0.00 H new ATOM 0 HB ILE A 13 13.553 3.363 -6.567 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.129 2.116 -8.619 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.808 2.612 -8.712 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.843 1.283 -6.199 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.794 1.650 -4.809 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.323 0.385 -5.969 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.567 0.216 -9.311 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.526 0.394 -7.822 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.822 -0.110 -7.728 1.00 0.00 H new ATOM 243 N ALA A 14 11.127 0.609 -4.806 1.00 0.00 N ATOM 244 CA ALA A 14 10.541 -0.725 -4.524 1.00 0.00 C ATOM 245 C ALA A 14 9.065 -0.605 -4.164 1.00 0.00 C ATOM 246 O ALA A 14 8.379 -1.593 -4.091 1.00 0.00 O ATOM 247 CB ALA A 14 11.318 -1.278 -3.331 1.00 0.00 C ATOM 0 H ALA A 14 11.625 1.041 -4.028 1.00 0.00 H new ATOM 0 HA ALA A 14 10.609 -1.374 -5.397 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.933 -2.264 -3.072 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.374 -1.357 -3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.202 -0.608 -2.479 1.00 0.00 H new ATOM 253 N VAL A 15 8.566 0.577 -3.917 1.00 0.00 N ATOM 254 CA VAL A 15 7.127 0.696 -3.550 1.00 0.00 C ATOM 255 C VAL A 15 6.251 -0.147 -4.494 1.00 0.00 C ATOM 256 O VAL A 15 5.463 -0.949 -4.038 1.00 0.00 O ATOM 257 CB VAL A 15 6.790 2.187 -3.665 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.282 2.392 -3.505 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.519 2.963 -2.566 1.00 0.00 C ATOM 0 H VAL A 15 9.085 1.454 -3.953 1.00 0.00 H new ATOM 0 HA VAL A 15 6.936 0.324 -2.543 1.00 0.00 H new ATOM 0 HB VAL A 15 7.105 2.548 -4.644 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.048 3.453 -3.588 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.755 1.843 -4.285 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.967 2.026 -2.528 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.279 4.023 -2.649 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.204 2.594 -1.590 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.595 2.825 -2.676 1.00 0.00 H new ATOM 269 N PRO A 16 6.402 0.054 -5.778 1.00 0.00 N ATOM 270 CA PRO A 16 5.587 -0.719 -6.745 1.00 0.00 C ATOM 271 C PRO A 16 6.004 -2.188 -6.746 1.00 0.00 C ATOM 272 O PRO A 16 5.177 -3.076 -6.803 1.00 0.00 O ATOM 273 CB PRO A 16 5.889 -0.058 -8.087 1.00 0.00 C ATOM 274 CG PRO A 16 7.225 0.590 -7.906 1.00 0.00 C ATOM 275 CD PRO A 16 7.317 0.986 -6.454 1.00 0.00 C ATOM 0 HA PRO A 16 4.523 -0.711 -6.508 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.912 -0.792 -8.892 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.126 0.676 -8.346 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.028 -0.097 -8.172 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.324 1.462 -8.553 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.335 0.891 -6.077 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.016 2.023 -6.302 1.00 0.00 H new ATOM 283 N VAL A 17 7.271 -2.458 -6.682 1.00 0.00 N ATOM 284 CA VAL A 17 7.710 -3.875 -6.680 1.00 0.00 C ATOM 285 C VAL A 17 7.134 -4.576 -5.451 1.00 0.00 C ATOM 286 O VAL A 17 6.615 -5.666 -5.533 1.00 0.00 O ATOM 287 CB VAL A 17 9.241 -3.829 -6.616 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.811 -5.213 -6.934 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.769 -2.821 -7.643 1.00 0.00 C ATOM 0 H VAL A 17 8.018 -1.765 -6.631 1.00 0.00 H new ATOM 0 HA VAL A 17 7.371 -4.423 -7.559 1.00 0.00 H new ATOM 0 HB VAL A 17 9.548 -3.527 -5.614 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.899 -5.178 -6.888 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.440 -5.935 -6.207 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.500 -5.514 -7.934 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.858 -2.790 -7.596 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.458 -3.123 -8.643 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.368 -1.832 -7.422 1.00 0.00 H new ATOM 299 N VAL A 18 7.220 -3.952 -4.319 1.00 0.00 N ATOM 300 CA VAL A 18 6.682 -4.570 -3.084 1.00 0.00 C ATOM 301 C VAL A 18 5.182 -4.815 -3.237 1.00 0.00 C ATOM 302 O VAL A 18 4.687 -5.877 -2.933 1.00 0.00 O ATOM 303 CB VAL A 18 6.967 -3.535 -1.990 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.342 -3.982 -0.669 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.480 -3.392 -1.809 1.00 0.00 C ATOM 0 H VAL A 18 7.643 -3.032 -4.194 1.00 0.00 H new ATOM 0 HA VAL A 18 7.131 -5.537 -2.856 1.00 0.00 H new ATOM 0 HB VAL A 18 6.536 -2.578 -2.284 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.550 -3.240 0.102 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.264 -4.084 -0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.765 -4.942 -0.372 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.685 -2.656 -1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.904 -4.354 -1.520 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.929 -3.064 -2.746 1.00 0.00 H new ATOM 315 N SER A 19 4.456 -3.845 -3.697 1.00 0.00 N ATOM 316 CA SER A 19 2.990 -4.030 -3.854 1.00 0.00 C ATOM 317 C SER A 19 2.676 -5.148 -4.855 1.00 0.00 C ATOM 318 O SER A 19 1.625 -5.753 -4.803 1.00 0.00 O ATOM 319 CB SER A 19 2.492 -2.685 -4.372 1.00 0.00 C ATOM 320 OG SER A 19 3.031 -1.643 -3.561 1.00 0.00 O ATOM 0 H SER A 19 4.812 -2.930 -3.972 1.00 0.00 H new ATOM 0 HA SER A 19 2.511 -4.322 -2.920 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.793 -2.547 -5.410 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.403 -2.654 -4.349 1.00 0.00 H new ATOM 0 HG SER A 19 3.767 -1.205 -4.038 1.00 0.00 H new ATOM 326 N THR A 20 3.555 -5.421 -5.773 1.00 0.00 N ATOM 327 CA THR A 20 3.260 -6.487 -6.763 1.00 0.00 C ATOM 328 C THR A 20 3.955 -7.805 -6.387 1.00 0.00 C ATOM 329 O THR A 20 3.526 -8.871 -6.781 1.00 0.00 O ATOM 330 CB THR A 20 3.799 -5.932 -8.081 1.00 0.00 C ATOM 331 OG1 THR A 20 3.586 -4.523 -8.115 1.00 0.00 O ATOM 332 CG2 THR A 20 3.068 -6.588 -9.256 1.00 0.00 C ATOM 0 H THR A 20 4.457 -4.957 -5.881 1.00 0.00 H new ATOM 0 HA THR A 20 2.197 -6.724 -6.815 1.00 0.00 H new ATOM 0 HB THR A 20 4.865 -6.146 -8.159 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.405 -4.062 -7.838 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.455 -6.189 -10.194 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.226 -7.666 -9.227 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.001 -6.376 -9.185 1.00 0.00 H new ATOM 340 N LEU A 21 5.020 -7.752 -5.643 1.00 0.00 N ATOM 341 CA LEU A 21 5.715 -9.016 -5.274 1.00 0.00 C ATOM 342 C LEU A 21 5.338 -9.430 -3.859 1.00 0.00 C ATOM 343 O LEU A 21 5.229 -10.600 -3.549 1.00 0.00 O ATOM 344 CB LEU A 21 7.212 -8.707 -5.350 1.00 0.00 C ATOM 345 CG LEU A 21 7.733 -9.027 -6.756 1.00 0.00 C ATOM 346 CD1 LEU A 21 7.240 -7.968 -7.746 1.00 0.00 C ATOM 347 CD2 LEU A 21 9.264 -9.035 -6.743 1.00 0.00 C ATOM 0 H LEU A 21 5.438 -6.897 -5.276 1.00 0.00 H new ATOM 0 HA LEU A 21 5.438 -9.834 -5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.389 -7.657 -5.116 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.753 -9.295 -4.608 1.00 0.00 H new ATOM 0 HG LEU A 21 7.363 -10.006 -7.061 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.613 -8.200 -8.743 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.150 -7.961 -7.759 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.605 -6.987 -7.441 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.635 -9.262 -7.742 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.630 -8.056 -6.434 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.618 -9.792 -6.043 1.00 0.00 H new ATOM 359 N PHE A 22 5.141 -8.490 -2.988 1.00 0.00 N ATOM 360 CA PHE A 22 4.777 -8.843 -1.604 1.00 0.00 C ATOM 361 C PHE A 22 3.266 -8.797 -1.460 1.00 0.00 C ATOM 362 O PHE A 22 2.661 -7.749 -1.553 1.00 0.00 O ATOM 363 CB PHE A 22 5.431 -7.784 -0.718 1.00 0.00 C ATOM 364 CG PHE A 22 6.937 -7.914 -0.783 1.00 0.00 C ATOM 365 CD1 PHE A 22 7.529 -9.022 -1.408 1.00 0.00 C ATOM 366 CD2 PHE A 22 7.746 -6.924 -0.212 1.00 0.00 C ATOM 367 CE1 PHE A 22 8.921 -9.135 -1.462 1.00 0.00 C ATOM 368 CE2 PHE A 22 9.140 -7.038 -0.266 1.00 0.00 C ATOM 369 CZ PHE A 22 9.728 -8.143 -0.892 1.00 0.00 C ATOM 0 H PHE A 22 5.217 -7.491 -3.178 1.00 0.00 H new ATOM 0 HA PHE A 22 5.110 -9.844 -1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.129 -6.789 -1.044 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.092 -7.899 0.311 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.908 -9.788 -1.848 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.293 -6.071 0.271 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.375 -9.988 -1.944 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.762 -6.273 0.175 1.00 0.00 H new ATOM 0 HZ PHE A 22 10.804 -8.230 -0.935 1.00 0.00 H new ATOM 379 N PRO A 23 2.710 -9.942 -1.217 1.00 0.00 N ATOM 380 CA PRO A 23 1.249 -10.060 -1.040 1.00 0.00 C ATOM 381 C PRO A 23 0.721 -9.218 0.134 1.00 0.00 C ATOM 382 O PRO A 23 -0.398 -8.765 0.072 1.00 0.00 O ATOM 383 CB PRO A 23 1.030 -11.562 -0.834 1.00 0.00 C ATOM 384 CG PRO A 23 2.353 -12.079 -0.369 1.00 0.00 C ATOM 385 CD PRO A 23 3.385 -11.232 -1.074 1.00 0.00 C ATOM 0 HA PRO A 23 0.696 -9.672 -1.895 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.250 -11.751 -0.097 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.718 -12.047 -1.759 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.449 -11.995 0.714 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.473 -13.133 -0.619 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.302 -11.145 -0.491 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.660 -11.653 -2.041 1.00 0.00 H new ATOM 393 N PRO A 24 1.507 -9.003 1.169 1.00 0.00 N ATOM 394 CA PRO A 24 1.006 -8.177 2.288 1.00 0.00 C ATOM 395 C PRO A 24 1.026 -6.696 1.896 1.00 0.00 C ATOM 396 O PRO A 24 0.366 -5.881 2.503 1.00 0.00 O ATOM 397 CB PRO A 24 1.985 -8.455 3.422 1.00 0.00 C ATOM 398 CG PRO A 24 3.251 -8.890 2.755 1.00 0.00 C ATOM 399 CD PRO A 24 2.877 -9.481 1.417 1.00 0.00 C ATOM 0 HA PRO A 24 -0.022 -8.410 2.566 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.147 -7.564 4.029 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.605 -9.230 4.088 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.927 -8.045 2.626 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.774 -9.625 3.367 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.560 -9.152 0.634 1.00 0.00 H new ATOM 0 HD3 PRO A 24 2.919 -10.570 1.439 1.00 0.00 H new ATOM 407 N ALA A 25 1.776 -6.340 0.888 1.00 0.00 N ATOM 408 CA ALA A 25 1.823 -4.909 0.473 1.00 0.00 C ATOM 409 C ALA A 25 0.773 -4.649 -0.599 1.00 0.00 C ATOM 410 O ALA A 25 0.237 -3.565 -0.707 1.00 0.00 O ATOM 411 CB ALA A 25 3.222 -4.695 -0.103 1.00 0.00 C ATOM 0 H ALA A 25 2.355 -6.974 0.337 1.00 0.00 H new ATOM 0 HA ALA A 25 1.621 -4.235 1.306 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.327 -3.660 -0.429 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.968 -4.912 0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.371 -5.360 -0.953 1.00 0.00 H new ATOM 417 N ALA A 26 0.483 -5.636 -1.398 1.00 0.00 N ATOM 418 CA ALA A 26 -0.531 -5.457 -2.477 1.00 0.00 C ATOM 419 C ALA A 26 -1.813 -4.810 -1.937 1.00 0.00 C ATOM 420 O ALA A 26 -2.311 -3.870 -2.520 1.00 0.00 O ATOM 421 CB ALA A 26 -0.830 -6.864 -2.993 1.00 0.00 C ATOM 0 H ALA A 26 0.905 -6.563 -1.351 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.157 -4.799 -3.261 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.570 -6.809 -3.791 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.086 -7.313 -3.378 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.219 -7.475 -2.179 1.00 0.00 H new ATOM 427 N PRO A 27 -2.325 -5.328 -0.846 1.00 0.00 N ATOM 428 CA PRO A 27 -3.571 -4.769 -0.270 1.00 0.00 C ATOM 429 C PRO A 27 -3.355 -3.339 0.209 1.00 0.00 C ATOM 430 O PRO A 27 -4.290 -2.577 0.342 1.00 0.00 O ATOM 431 CB PRO A 27 -3.898 -5.710 0.886 1.00 0.00 C ATOM 432 CG PRO A 27 -2.591 -6.336 1.243 1.00 0.00 C ATOM 433 CD PRO A 27 -1.818 -6.448 -0.045 1.00 0.00 C ATOM 0 HA PRO A 27 -4.384 -4.711 -0.993 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.322 -5.167 1.731 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.630 -6.462 0.590 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.053 -5.727 1.969 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.739 -7.316 1.696 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.744 -6.368 0.123 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.993 -7.405 -0.537 1.00 0.00 H new ATOM 441 N LEU A 28 -2.145 -2.945 0.449 1.00 0.00 N ATOM 442 CA LEU A 28 -1.942 -1.547 0.880 1.00 0.00 C ATOM 443 C LEU A 28 -2.070 -0.673 -0.352 1.00 0.00 C ATOM 444 O LEU A 28 -2.789 0.306 -0.363 1.00 0.00 O ATOM 445 CB LEU A 28 -0.530 -1.469 1.465 1.00 0.00 C ATOM 446 CG LEU A 28 -0.581 -1.724 2.974 1.00 0.00 C ATOM 447 CD1 LEU A 28 -1.027 -3.165 3.240 1.00 0.00 C ATOM 448 CD2 LEU A 28 0.809 -1.504 3.577 1.00 0.00 C ATOM 0 H LEU A 28 -1.304 -3.517 0.368 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.666 -1.218 1.626 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.114 -2.205 0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.098 -0.488 1.267 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.291 -1.035 3.431 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.062 -3.342 4.315 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.017 -3.324 2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.319 -3.855 2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.773 -1.686 4.651 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.518 -2.192 3.117 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.127 -0.478 3.393 1.00 0.00 H new ATOM 460 N ALA A 29 -1.415 -1.049 -1.412 1.00 0.00 N ATOM 461 CA ALA A 29 -1.550 -0.261 -2.660 1.00 0.00 C ATOM 462 C ALA A 29 -3.018 -0.292 -3.043 1.00 0.00 C ATOM 463 O ALA A 29 -3.572 0.668 -3.531 1.00 0.00 O ATOM 464 CB ALA A 29 -0.704 -0.985 -3.708 1.00 0.00 C ATOM 0 H ALA A 29 -0.799 -1.860 -1.467 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.224 0.775 -2.563 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.763 -0.450 -4.656 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.333 -1.022 -3.376 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.079 -2.000 -3.840 1.00 0.00 H new ATOM 470 N HIS A 30 -3.646 -1.404 -2.791 1.00 0.00 N ATOM 471 CA HIS A 30 -5.091 -1.556 -3.090 1.00 0.00 C ATOM 472 C HIS A 30 -5.866 -0.385 -2.501 1.00 0.00 C ATOM 473 O HIS A 30 -6.638 0.265 -3.167 1.00 0.00 O ATOM 474 CB HIS A 30 -5.483 -2.839 -2.363 1.00 0.00 C ATOM 475 CG HIS A 30 -6.891 -3.228 -2.724 1.00 0.00 C ATOM 476 ND1 HIS A 30 -7.339 -3.283 -4.034 1.00 0.00 N ATOM 477 CD2 HIS A 30 -7.966 -3.585 -1.946 1.00 0.00 C ATOM 478 CE1 HIS A 30 -8.630 -3.659 -4.005 1.00 0.00 C ATOM 479 NE2 HIS A 30 -9.063 -3.857 -2.758 1.00 0.00 N ATOM 0 H HIS A 30 -3.208 -2.229 -2.382 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.300 -1.587 -4.159 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.796 -3.642 -2.630 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.402 -2.695 -1.286 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -6.790 -3.076 -4.868 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.960 -3.645 -0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -9.243 -3.786 -4.885 1.00 0.00 H new ATOM 487 N ALA A 31 -5.680 -0.123 -1.243 1.00 0.00 N ATOM 488 CA ALA A 31 -6.427 0.993 -0.605 1.00 0.00 C ATOM 489 C ALA A 31 -6.020 2.335 -1.200 1.00 0.00 C ATOM 490 O ALA A 31 -6.801 3.263 -1.237 1.00 0.00 O ATOM 491 CB ALA A 31 -6.057 0.943 0.876 1.00 0.00 C ATOM 0 H ALA A 31 -5.045 -0.631 -0.628 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.500 0.889 -0.764 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.575 1.741 1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.351 -0.020 1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.980 1.072 0.987 1.00 0.00 H new ATOM 497 N ILE A 32 -4.809 2.465 -1.645 1.00 0.00 N ATOM 498 CA ILE A 32 -4.385 3.772 -2.208 1.00 0.00 C ATOM 499 C ILE A 32 -4.741 3.866 -3.692 1.00 0.00 C ATOM 500 O ILE A 32 -5.027 4.929 -4.201 1.00 0.00 O ATOM 501 CB ILE A 32 -2.867 3.826 -2.012 1.00 0.00 C ATOM 502 CG1 ILE A 32 -2.509 3.310 -0.615 1.00 0.00 C ATOM 503 CG2 ILE A 32 -2.381 5.270 -2.148 1.00 0.00 C ATOM 504 CD1 ILE A 32 -1.597 4.324 0.079 1.00 0.00 C ATOM 0 H ILE A 32 -4.099 1.733 -1.645 1.00 0.00 H new ATOM 0 HA ILE A 32 -4.887 4.605 -1.716 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.389 3.204 -2.768 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.415 3.156 -0.028 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.009 2.344 -0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.301 5.305 -2.008 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.631 5.646 -3.140 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.865 5.889 -1.393 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.340 3.961 1.074 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.687 4.455 -0.506 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.114 5.280 0.164 1.00 0.00 H new ATOM 516 N GLY A 33 -4.717 2.779 -4.394 1.00 0.00 N ATOM 517 CA GLY A 33 -5.043 2.842 -5.840 1.00 0.00 C ATOM 518 C GLY A 33 -6.523 2.545 -6.038 1.00 0.00 C ATOM 519 O GLY A 33 -7.150 3.044 -6.952 1.00 0.00 O ATOM 0 H GLY A 33 -4.487 1.852 -4.035 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.803 3.829 -6.236 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.439 2.122 -6.392 1.00 0.00 H new ATOM 523 N GLU A 34 -7.089 1.737 -5.196 1.00 0.00 N ATOM 524 CA GLU A 34 -8.526 1.402 -5.344 1.00 0.00 C ATOM 525 C GLU A 34 -9.205 1.438 -3.982 1.00 0.00 C ATOM 526 O GLU A 34 -9.955 0.557 -3.636 1.00 0.00 O ATOM 527 CB GLU A 34 -8.547 -0.021 -5.908 1.00 0.00 C ATOM 528 CG GLU A 34 -7.155 -0.404 -6.414 1.00 0.00 C ATOM 529 CD GLU A 34 -7.177 -1.863 -6.857 1.00 0.00 C ATOM 530 OE1 GLU A 34 -6.322 -2.609 -6.401 1.00 0.00 O ATOM 531 OE2 GLU A 34 -8.050 -2.216 -7.633 1.00 0.00 O ATOM 0 H GLU A 34 -6.618 1.292 -4.409 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.052 2.104 -5.991 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.868 -0.722 -5.137 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -9.270 -0.088 -6.721 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.866 0.239 -7.246 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.415 -0.260 -5.627 1.00 0.00 H new ATOM 539 N GLY A 35 -8.949 2.440 -3.198 1.00 0.00 N ATOM 540 CA GLY A 35 -9.593 2.500 -1.860 1.00 0.00 C ATOM 541 C GLY A 35 -11.102 2.355 -2.024 1.00 0.00 C ATOM 542 O GLY A 35 -11.743 1.598 -1.321 1.00 0.00 O ATOM 0 H GLY A 35 -8.326 3.216 -3.421 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.206 1.706 -1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.357 3.445 -1.372 1.00 0.00 H new ATOM 546 N VAL A 36 -11.679 3.061 -2.955 1.00 0.00 N ATOM 547 CA VAL A 36 -13.144 2.938 -3.158 1.00 0.00 C ATOM 548 C VAL A 36 -13.455 1.515 -3.609 1.00 0.00 C ATOM 549 O VAL A 36 -14.392 0.894 -3.150 1.00 0.00 O ATOM 550 CB VAL A 36 -13.498 3.951 -4.254 1.00 0.00 C ATOM 551 CG1 VAL A 36 -15.008 4.189 -4.266 1.00 0.00 C ATOM 552 CG2 VAL A 36 -12.783 5.279 -3.982 1.00 0.00 C ATOM 0 H VAL A 36 -11.202 3.712 -3.579 1.00 0.00 H new ATOM 0 HA VAL A 36 -13.717 3.135 -2.252 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.181 3.556 -5.219 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -15.257 4.909 -5.046 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -15.523 3.249 -4.463 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -15.323 4.579 -3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -13.037 5.996 -4.763 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -13.097 5.670 -3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -11.705 5.117 -3.975 1.00 0.00 H new ATOM 562 N ASP A 37 -12.658 0.995 -4.495 1.00 0.00 N ATOM 563 CA ASP A 37 -12.881 -0.394 -4.977 1.00 0.00 C ATOM 564 C ASP A 37 -12.816 -1.343 -3.795 1.00 0.00 C ATOM 565 O ASP A 37 -13.635 -2.226 -3.642 1.00 0.00 O ATOM 566 CB ASP A 37 -11.730 -0.683 -5.936 1.00 0.00 C ATOM 567 CG ASP A 37 -11.853 -2.117 -6.448 1.00 0.00 C ATOM 568 OD1 ASP A 37 -12.964 -2.524 -6.742 1.00 0.00 O ATOM 569 OD2 ASP A 37 -10.834 -2.781 -6.541 1.00 0.00 O ATOM 0 H ASP A 37 -11.858 1.474 -4.909 1.00 0.00 H new ATOM 0 HA ASP A 37 -13.849 -0.516 -5.462 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.752 0.017 -6.771 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.775 -0.545 -5.429 1.00 0.00 H new ATOM 575 N TYR A 38 -11.849 -1.157 -2.946 1.00 0.00 N ATOM 576 CA TYR A 38 -11.730 -2.038 -1.763 1.00 0.00 C ATOM 577 C TYR A 38 -12.976 -1.886 -0.912 1.00 0.00 C ATOM 578 O TYR A 38 -13.570 -2.850 -0.482 1.00 0.00 O ATOM 579 CB TYR A 38 -10.503 -1.546 -0.996 1.00 0.00 C ATOM 580 CG TYR A 38 -10.534 -2.122 0.397 1.00 0.00 C ATOM 581 CD1 TYR A 38 -10.616 -3.508 0.577 1.00 0.00 C ATOM 582 CD2 TYR A 38 -10.491 -1.272 1.507 1.00 0.00 C ATOM 583 CE1 TYR A 38 -10.658 -4.043 1.868 1.00 0.00 C ATOM 584 CE2 TYR A 38 -10.531 -1.807 2.798 1.00 0.00 C ATOM 585 CZ TYR A 38 -10.616 -3.193 2.979 1.00 0.00 C ATOM 586 OH TYR A 38 -10.664 -3.719 4.251 1.00 0.00 O ATOM 0 H TYR A 38 -11.136 -0.431 -3.023 1.00 0.00 H new ATOM 0 HA TYR A 38 -11.628 -3.089 -2.035 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.591 -1.850 -1.509 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.497 -0.457 -0.953 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -10.647 -4.163 -0.281 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -10.427 -0.203 1.367 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.723 -5.112 2.008 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -10.496 -1.151 3.656 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.561 -4.073 4.425 1.00 0.00 H new ATOM 596 N LEU A 39 -13.380 -0.676 -0.666 1.00 0.00 N ATOM 597 CA LEU A 39 -14.600 -0.462 0.155 1.00 0.00 C ATOM 598 C LEU A 39 -15.781 -1.130 -0.533 1.00 0.00 C ATOM 599 O LEU A 39 -16.641 -1.708 0.100 1.00 0.00 O ATOM 600 CB LEU A 39 -14.802 1.053 0.211 1.00 0.00 C ATOM 601 CG LEU A 39 -14.305 1.589 1.559 1.00 0.00 C ATOM 602 CD1 LEU A 39 -12.889 1.076 1.829 1.00 0.00 C ATOM 603 CD2 LEU A 39 -14.292 3.120 1.528 1.00 0.00 C ATOM 0 H LEU A 39 -12.921 0.173 -0.996 1.00 0.00 H new ATOM 0 HA LEU A 39 -14.510 -0.883 1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -14.260 1.533 -0.604 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -15.857 1.295 0.079 1.00 0.00 H new ATOM 0 HG LEU A 39 -14.972 1.245 2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -12.540 1.459 2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -12.895 -0.014 1.854 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -12.222 1.416 1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.939 3.500 2.486 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -13.628 3.462 0.735 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -15.301 3.489 1.341 1.00 0.00 H new ATOM 615 N LEU A 40 -15.830 -1.059 -1.828 1.00 0.00 N ATOM 616 CA LEU A 40 -16.952 -1.696 -2.556 1.00 0.00 C ATOM 617 C LEU A 40 -16.825 -3.208 -2.436 1.00 0.00 C ATOM 618 O LEU A 40 -17.731 -3.888 -1.998 1.00 0.00 O ATOM 619 CB LEU A 40 -16.798 -1.259 -4.015 1.00 0.00 C ATOM 620 CG LEU A 40 -17.841 -1.975 -4.880 1.00 0.00 C ATOM 621 CD1 LEU A 40 -19.215 -1.891 -4.210 1.00 0.00 C ATOM 622 CD2 LEU A 40 -17.907 -1.311 -6.257 1.00 0.00 C ATOM 0 H LEU A 40 -15.141 -0.587 -2.414 1.00 0.00 H new ATOM 0 HA LEU A 40 -17.926 -1.408 -2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -16.923 -0.179 -4.097 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -15.794 -1.492 -4.371 1.00 0.00 H new ATOM 0 HG LEU A 40 -17.556 -3.021 -4.992 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -19.953 -2.401 -4.829 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -19.172 -2.366 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -19.500 -0.845 -4.094 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -18.649 -1.821 -6.872 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -18.188 -0.264 -6.143 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -16.931 -1.375 -6.739 1.00 0.00 H new ATOM 634 N GLY A 41 -15.709 -3.740 -2.817 1.00 0.00 N ATOM 635 CA GLY A 41 -15.524 -5.206 -2.724 1.00 0.00 C ATOM 636 C GLY A 41 -14.740 -5.530 -1.460 1.00 0.00 C ATOM 637 O GLY A 41 -13.706 -6.169 -1.507 1.00 0.00 O ATOM 0 H GLY A 41 -14.913 -3.223 -3.190 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -16.492 -5.707 -2.705 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -14.992 -5.574 -3.601 1.00 0.00 H new ATOM 641 N ASP A 42 -15.220 -5.097 -0.331 1.00 0.00 N ATOM 642 CA ASP A 42 -14.498 -5.385 0.943 1.00 0.00 C ATOM 643 C ASP A 42 -14.741 -6.829 1.338 1.00 0.00 C ATOM 644 O ASP A 42 -15.400 -7.103 2.321 1.00 0.00 O ATOM 645 CB ASP A 42 -15.101 -4.453 1.988 1.00 0.00 C ATOM 646 CG ASP A 42 -13.973 -3.775 2.766 1.00 0.00 C ATOM 647 OD1 ASP A 42 -13.467 -4.386 3.695 1.00 0.00 O ATOM 648 OD2 ASP A 42 -13.631 -2.657 2.421 1.00 0.00 O ATOM 0 H ASP A 42 -16.079 -4.557 -0.232 1.00 0.00 H new ATOM 0 HA ASP A 42 -13.423 -5.232 0.848 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -15.728 -3.703 1.506 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -15.741 -5.015 2.668 1.00 0.00 H new ATOM 654 N GLU A 43 -14.232 -7.745 0.560 1.00 0.00 N ATOM 655 CA GLU A 43 -14.421 -9.204 0.835 1.00 0.00 C ATOM 656 C GLU A 43 -15.900 -9.589 0.713 1.00 0.00 C ATOM 657 O GLU A 43 -16.256 -10.459 -0.057 1.00 0.00 O ATOM 658 CB GLU A 43 -13.901 -9.434 2.256 1.00 0.00 C ATOM 659 CG GLU A 43 -12.435 -9.011 2.330 1.00 0.00 C ATOM 660 CD GLU A 43 -12.271 -7.968 3.432 1.00 0.00 C ATOM 661 OE1 GLU A 43 -12.395 -8.339 4.587 1.00 0.00 O ATOM 662 OE2 GLU A 43 -12.021 -6.821 3.101 1.00 0.00 O ATOM 0 H GLU A 43 -13.681 -7.542 -0.274 1.00 0.00 H new ATOM 0 HA GLU A 43 -13.883 -9.823 0.117 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -14.493 -8.862 2.970 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -14.003 -10.485 2.528 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.804 -9.876 2.534 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.113 -8.600 1.373 1.00 0.00 H new ATOM 670 N ALA A 44 -16.762 -8.955 1.450 1.00 0.00 N ATOM 671 CA ALA A 44 -18.205 -9.290 1.353 1.00 0.00 C ATOM 672 C ALA A 44 -18.832 -8.464 0.233 1.00 0.00 C ATOM 673 O ALA A 44 -18.168 -8.099 -0.715 1.00 0.00 O ATOM 674 CB ALA A 44 -18.809 -8.903 2.705 1.00 0.00 C ATOM 0 H ALA A 44 -16.530 -8.218 2.116 1.00 0.00 H new ATOM 0 HA ALA A 44 -18.377 -10.343 1.131 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.876 -9.124 2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.322 -9.471 3.497 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -18.660 -7.837 2.879 1.00 0.00 H new ATOM 680 N GLN A 45 -20.100 -8.166 0.343 1.00 0.00 N ATOM 681 CA GLN A 45 -20.785 -7.361 -0.710 1.00 0.00 C ATOM 682 C GLN A 45 -20.783 -8.130 -2.026 1.00 0.00 C ATOM 683 O GLN A 45 -20.464 -9.303 -2.065 1.00 0.00 O ATOM 684 CB GLN A 45 -19.985 -6.060 -0.842 1.00 0.00 C ATOM 685 CG GLN A 45 -20.744 -4.917 -0.172 1.00 0.00 C ATOM 686 CD GLN A 45 -19.844 -4.271 0.880 1.00 0.00 C ATOM 687 OE1 GLN A 45 -20.210 -4.190 2.036 1.00 0.00 O ATOM 688 NE2 GLN A 45 -18.675 -3.812 0.528 1.00 0.00 N ATOM 0 H GLN A 45 -20.694 -8.448 1.123 1.00 0.00 H new ATOM 0 HA GLN A 45 -21.824 -7.154 -0.452 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -19.004 -6.177 -0.381 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -19.818 -5.830 -1.894 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -21.045 -4.178 -0.915 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -21.656 -5.292 0.292 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -18.371 -3.882 -0.443 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -18.065 -3.383 1.224 1.00 0.00 H new ATOM 697 N ALA A 46 -21.144 -7.479 -3.097 1.00 0.00 N ATOM 698 CA ALA A 46 -21.172 -8.153 -4.420 1.00 0.00 C ATOM 699 C ALA A 46 -21.441 -7.102 -5.483 1.00 0.00 C ATOM 700 O ALA A 46 -21.486 -7.458 -6.644 1.00 0.00 O ATOM 701 CB ALA A 46 -22.333 -9.145 -4.364 1.00 0.00 C ATOM 702 OXT ALA A 46 -21.615 -5.957 -5.105 1.00 0.00 O ATOM 0 H ALA A 46 -21.423 -6.498 -3.109 1.00 0.00 H new ATOM 0 HA ALA A 46 -20.235 -8.660 -4.652 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -22.405 -9.675 -5.314 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -22.161 -9.862 -3.561 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -23.262 -8.607 -4.177 1.00 0.00 H new TER 708 ALA A 46