USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=5 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+ -145:sc= 0.031 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= -0.105 (180deg=-1.16!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.225 USER MOD Single : A 20 THR OG1 : rot 94:sc= 0.84 USER MOD Single : A 30 HIS : no HD1:sc= -2.58 X(o=-2.6,f=-2.4!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= 0.957 K(o=0.96,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 28.777 6.932 5.415 1.00 0.00 N ATOM 2 CA PHE A 1 27.293 7.028 5.370 1.00 0.00 C ATOM 3 C PHE A 1 26.856 7.061 3.913 1.00 0.00 C ATOM 4 O PHE A 1 27.649 6.825 3.030 1.00 0.00 O ATOM 5 CB PHE A 1 26.937 8.345 6.065 1.00 0.00 C ATOM 6 CG PHE A 1 25.829 8.107 7.065 1.00 0.00 C ATOM 7 CD1 PHE A 1 26.097 7.426 8.259 1.00 0.00 C ATOM 8 CD2 PHE A 1 24.535 8.572 6.800 1.00 0.00 C ATOM 9 CE1 PHE A 1 25.073 7.211 9.188 1.00 0.00 C ATOM 10 CE2 PHE A 1 23.511 8.357 7.729 1.00 0.00 C ATOM 11 CZ PHE A 1 23.779 7.676 8.922 1.00 0.00 C ATOM 0 H1 PHE A 1 29.063 6.347 6.226 1.00 0.00 H new ATOM 0 H2 PHE A 1 29.124 6.497 4.536 1.00 0.00 H new ATOM 0 H3 PHE A 1 29.184 7.884 5.514 1.00 0.00 H new ATOM 0 HA PHE A 1 26.801 6.186 5.858 1.00 0.00 H new ATOM 0 HB2 PHE A 1 27.814 8.751 6.569 1.00 0.00 H new ATOM 0 HB3 PHE A 1 26.623 9.084 5.328 1.00 0.00 H new ATOM 0 HD1 PHE A 1 27.095 7.067 8.463 1.00 0.00 H new ATOM 0 HD2 PHE A 1 24.327 9.096 5.879 1.00 0.00 H new ATOM 0 HE1 PHE A 1 25.280 6.687 10.109 1.00 0.00 H new ATOM 0 HE2 PHE A 1 22.513 8.717 7.525 1.00 0.00 H new ATOM 0 HZ PHE A 1 22.988 7.509 9.638 1.00 0.00 H new ATOM 23 N GLY A 2 25.616 7.352 3.649 1.00 0.00 N ATOM 24 CA GLY A 2 25.156 7.396 2.235 1.00 0.00 C ATOM 25 C GLY A 2 24.115 6.305 2.015 1.00 0.00 C ATOM 26 O GLY A 2 23.022 6.566 1.561 1.00 0.00 O ATOM 0 H GLY A 2 24.903 7.561 4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 2 24.730 8.373 2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 2 26.000 7.252 1.560 1.00 0.00 H new ATOM 30 N PHE A 3 24.449 5.084 2.338 1.00 0.00 N ATOM 31 CA PHE A 3 23.482 3.962 2.147 1.00 0.00 C ATOM 32 C PHE A 3 22.092 4.369 2.623 1.00 0.00 C ATOM 33 O PHE A 3 21.107 4.093 1.978 1.00 0.00 O ATOM 34 CB PHE A 3 24.006 2.813 3.009 1.00 0.00 C ATOM 35 CG PHE A 3 25.381 2.400 2.538 1.00 0.00 C ATOM 36 CD1 PHE A 3 25.694 2.418 1.173 1.00 0.00 C ATOM 37 CD2 PHE A 3 26.347 1.999 3.470 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.968 2.035 0.741 1.00 0.00 C ATOM 39 CE2 PHE A 3 27.620 1.616 3.038 1.00 0.00 C ATOM 40 CZ PHE A 3 27.932 1.634 1.673 1.00 0.00 C ATOM 0 H PHE A 3 25.352 4.814 2.727 1.00 0.00 H new ATOM 0 HA PHE A 3 23.400 3.683 1.097 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.048 3.121 4.054 1.00 0.00 H new ATOM 0 HB3 PHE A 3 23.323 1.965 2.953 1.00 0.00 H new ATOM 0 HD1 PHE A 3 24.951 2.728 0.453 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.108 1.986 4.523 1.00 0.00 H new ATOM 0 HE1 PHE A 3 27.208 2.049 -0.312 1.00 0.00 H new ATOM 0 HE2 PHE A 3 28.363 1.306 3.757 1.00 0.00 H new ATOM 0 HZ PHE A 3 28.916 1.339 1.340 1.00 0.00 H new ATOM 50 N LYS A 4 22.007 5.014 3.754 1.00 0.00 N ATOM 51 CA LYS A 4 20.675 5.432 4.279 1.00 0.00 C ATOM 52 C LYS A 4 19.869 6.141 3.191 1.00 0.00 C ATOM 53 O LYS A 4 18.693 5.892 3.020 1.00 0.00 O ATOM 54 CB LYS A 4 20.973 6.399 5.427 1.00 0.00 C ATOM 55 CG LYS A 4 21.274 5.609 6.707 1.00 0.00 C ATOM 56 CD LYS A 4 20.328 6.067 7.824 1.00 0.00 C ATOM 57 CE LYS A 4 20.402 5.093 9.010 1.00 0.00 C ATOM 58 NZ LYS A 4 21.841 4.712 9.132 1.00 0.00 N ATOM 0 H LYS A 4 22.803 5.270 4.338 1.00 0.00 H new ATOM 0 HA LYS A 4 20.087 4.576 4.608 1.00 0.00 H new ATOM 0 HB2 LYS A 4 21.823 7.031 5.171 1.00 0.00 H new ATOM 0 HB3 LYS A 4 20.121 7.060 5.588 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.150 4.541 6.526 1.00 0.00 H new ATOM 0 HG3 LYS A 4 22.310 5.763 7.007 1.00 0.00 H new ATOM 0 HD2 LYS A 4 20.598 7.071 8.151 1.00 0.00 H new ATOM 0 HD3 LYS A 4 19.306 6.118 7.448 1.00 0.00 H new ATOM 0 HE2 LYS A 4 20.043 5.563 9.925 1.00 0.00 H new ATOM 0 HE3 LYS A 4 19.778 4.216 8.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 22.008 4.278 10.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.085 4.032 8.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 22.434 5.561 9.035 1.00 0.00 H new ATOM 72 N ASP A 5 20.484 7.019 2.451 1.00 0.00 N ATOM 73 CA ASP A 5 19.728 7.721 1.378 1.00 0.00 C ATOM 74 C ASP A 5 19.396 6.728 0.281 1.00 0.00 C ATOM 75 O ASP A 5 18.315 6.738 -0.275 1.00 0.00 O ATOM 76 CB ASP A 5 20.653 8.802 0.834 1.00 0.00 C ATOM 77 CG ASP A 5 19.963 9.485 -0.345 1.00 0.00 C ATOM 78 OD1 ASP A 5 18.944 10.119 -0.114 1.00 0.00 O ATOM 79 OD2 ASP A 5 20.459 9.366 -1.451 1.00 0.00 O ATOM 0 H ASP A 5 21.466 7.279 2.540 1.00 0.00 H new ATOM 0 HA ASP A 5 18.799 8.153 1.751 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.882 9.530 1.612 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.600 8.365 0.517 1.00 0.00 H new ATOM 85 N ILE A 6 20.309 5.856 -0.022 1.00 0.00 N ATOM 86 CA ILE A 6 20.033 4.844 -1.067 1.00 0.00 C ATOM 87 C ILE A 6 18.827 4.023 -0.626 1.00 0.00 C ATOM 88 O ILE A 6 17.928 3.761 -1.398 1.00 0.00 O ATOM 89 CB ILE A 6 21.290 3.974 -1.145 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.527 4.867 -1.262 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.214 3.069 -2.376 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.495 4.255 -2.275 1.00 0.00 C ATOM 0 H ILE A 6 21.232 5.801 0.408 1.00 0.00 H new ATOM 0 HA ILE A 6 19.810 5.281 -2.040 1.00 0.00 H new ATOM 0 HB ILE A 6 21.358 3.365 -0.243 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.238 5.870 -1.577 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.012 4.966 -0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.110 2.451 -2.429 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.335 2.428 -2.303 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.143 3.682 -3.274 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.378 4.888 -2.362 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.792 3.261 -1.940 1.00 0.00 H new ATOM 0 HD13 ILE A 6 23.006 4.179 -3.246 1.00 0.00 H new ATOM 104 N ILE A 7 18.787 3.634 0.620 1.00 0.00 N ATOM 105 CA ILE A 7 17.618 2.857 1.103 1.00 0.00 C ATOM 106 C ILE A 7 16.374 3.710 0.895 1.00 0.00 C ATOM 107 O ILE A 7 15.330 3.227 0.504 1.00 0.00 O ATOM 108 CB ILE A 7 17.865 2.603 2.594 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.297 2.103 2.809 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.888 1.541 3.102 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.264 0.759 3.537 1.00 0.00 C ATOM 0 H ILE A 7 19.508 3.820 1.316 1.00 0.00 H new ATOM 0 HA ILE A 7 17.482 1.912 0.577 1.00 0.00 H new ATOM 0 HB ILE A 7 17.718 3.535 3.140 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.804 1.997 1.850 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.864 2.830 3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 7 17.065 1.361 4.162 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.865 1.889 2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 7 17.037 0.615 2.547 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.283 0.403 3.690 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.773 0.880 4.503 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.713 0.034 2.938 1.00 0.00 H new ATOM 123 N ARG A 8 16.489 4.986 1.131 1.00 0.00 N ATOM 124 CA ARG A 8 15.330 5.885 0.921 1.00 0.00 C ATOM 125 C ARG A 8 14.896 5.776 -0.535 1.00 0.00 C ATOM 126 O ARG A 8 13.735 5.599 -0.842 1.00 0.00 O ATOM 127 CB ARG A 8 15.858 7.289 1.219 1.00 0.00 C ATOM 128 CG ARG A 8 14.696 8.227 1.552 1.00 0.00 C ATOM 129 CD ARG A 8 15.165 9.684 1.437 1.00 0.00 C ATOM 130 NE ARG A 8 16.656 9.629 1.465 1.00 0.00 N ATOM 131 CZ ARG A 8 17.305 9.988 2.549 1.00 0.00 C ATOM 132 NH1 ARG A 8 16.815 9.685 3.738 1.00 0.00 N ATOM 133 NH2 ARG A 8 18.443 10.643 2.437 1.00 0.00 N ATOM 0 H ARG A 8 17.339 5.443 1.461 1.00 0.00 H new ATOM 0 HA ARG A 8 14.474 5.641 1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.558 7.253 2.054 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.408 7.670 0.358 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.863 8.047 0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.333 8.029 2.560 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.807 10.139 0.514 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.779 10.286 2.260 1.00 0.00 H new ATOM 0 HE ARG A 8 17.171 9.313 0.643 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.935 9.174 3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.316 9.962 4.582 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.813 10.867 1.514 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.953 10.926 3.274 1.00 0.00 H new ATOM 147 N ALA A 9 15.828 5.870 -1.439 1.00 0.00 N ATOM 148 CA ALA A 9 15.471 5.759 -2.876 1.00 0.00 C ATOM 149 C ALA A 9 14.892 4.379 -3.142 1.00 0.00 C ATOM 150 O ALA A 9 13.917 4.228 -3.851 1.00 0.00 O ATOM 151 CB ALA A 9 16.779 5.938 -3.647 1.00 0.00 C ATOM 0 H ALA A 9 16.818 6.018 -1.245 1.00 0.00 H new ATOM 0 HA ALA A 9 14.730 6.501 -3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.583 5.866 -4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.204 6.916 -3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.483 5.159 -3.354 1.00 0.00 H new ATOM 157 N ILE A 10 15.485 3.371 -2.575 1.00 0.00 N ATOM 158 CA ILE A 10 14.968 1.999 -2.791 1.00 0.00 C ATOM 159 C ILE A 10 13.554 1.901 -2.233 1.00 0.00 C ATOM 160 O ILE A 10 12.687 1.283 -2.816 1.00 0.00 O ATOM 161 CB ILE A 10 15.923 1.076 -2.031 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.346 1.260 -2.563 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.502 -0.381 -2.233 1.00 0.00 C ATOM 164 CD1 ILE A 10 17.764 0.010 -3.339 1.00 0.00 C ATOM 0 H ILE A 10 16.305 3.439 -1.972 1.00 0.00 H new ATOM 0 HA ILE A 10 14.921 1.729 -3.846 1.00 0.00 H new ATOM 0 HB ILE A 10 15.890 1.325 -0.970 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.394 2.136 -3.210 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.035 1.436 -1.737 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.184 -1.035 -1.690 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.488 -0.522 -1.858 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.533 -0.625 -3.295 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.777 0.139 -3.719 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.732 -0.856 -2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.081 -0.145 -4.174 1.00 0.00 H new ATOM 176 N ARG A 11 13.300 2.505 -1.114 1.00 0.00 N ATOM 177 CA ARG A 11 11.929 2.431 -0.554 1.00 0.00 C ATOM 178 C ARG A 11 10.961 3.071 -1.541 1.00 0.00 C ATOM 179 O ARG A 11 9.809 2.692 -1.621 1.00 0.00 O ATOM 180 CB ARG A 11 11.970 3.188 0.783 1.00 0.00 C ATOM 181 CG ARG A 11 11.372 4.600 0.639 1.00 0.00 C ATOM 182 CD ARG A 11 9.835 4.562 0.742 1.00 0.00 C ATOM 183 NE ARG A 11 9.509 3.480 1.713 1.00 0.00 N ATOM 184 CZ ARG A 11 8.445 2.731 1.515 1.00 0.00 C ATOM 185 NH1 ARG A 11 8.281 2.120 0.353 1.00 0.00 N ATOM 186 NH2 ARG A 11 7.536 2.615 2.467 1.00 0.00 N ATOM 0 H ARG A 11 13.973 3.042 -0.567 1.00 0.00 H new ATOM 0 HA ARG A 11 11.593 1.407 -0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.416 2.630 1.538 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.000 3.260 1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.776 5.251 1.415 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.665 5.027 -0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.444 5.521 1.082 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.385 4.361 -0.230 1.00 0.00 H new ATOM 0 HE ARG A 11 10.106 3.321 2.525 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.977 2.231 -0.384 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.458 1.538 0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.660 3.105 3.353 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.711 2.035 2.316 1.00 0.00 H new ATOM 200 N ARG A 12 11.415 4.032 -2.296 1.00 0.00 N ATOM 201 CA ARG A 12 10.513 4.683 -3.279 1.00 0.00 C ATOM 202 C ARG A 12 10.434 3.834 -4.544 1.00 0.00 C ATOM 203 O ARG A 12 9.369 3.583 -5.065 1.00 0.00 O ATOM 204 CB ARG A 12 11.151 6.037 -3.591 1.00 0.00 C ATOM 205 CG ARG A 12 11.213 6.882 -2.316 1.00 0.00 C ATOM 206 CD ARG A 12 11.268 8.373 -2.676 1.00 0.00 C ATOM 207 NE ARG A 12 11.807 8.433 -4.065 1.00 0.00 N ATOM 208 CZ ARG A 12 11.252 9.243 -4.942 1.00 0.00 C ATOM 209 NH1 ARG A 12 10.086 8.929 -5.477 1.00 0.00 N ATOM 210 NH2 ARG A 12 11.856 10.373 -5.265 1.00 0.00 N ATOM 0 H ARG A 12 12.369 4.392 -2.273 1.00 0.00 H new ATOM 0 HA ARG A 12 9.500 4.797 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.154 5.894 -3.993 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.572 6.556 -4.355 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.340 6.682 -1.694 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.091 6.608 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.278 8.826 -2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.908 8.920 -1.984 1.00 0.00 H new ATOM 0 HE ARG A 12 12.600 7.851 -4.334 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.619 8.062 -5.210 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.652 9.553 -6.157 1.00 0.00 H new ATOM 0 HH21 ARG A 12 12.749 10.615 -4.835 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.429 11.003 -5.944 1.00 0.00 H new ATOM 224 N ILE A 13 11.549 3.396 -5.048 1.00 0.00 N ATOM 225 CA ILE A 13 11.513 2.572 -6.283 1.00 0.00 C ATOM 226 C ILE A 13 10.845 1.229 -5.987 1.00 0.00 C ATOM 227 O ILE A 13 10.257 0.612 -6.852 1.00 0.00 O ATOM 228 CB ILE A 13 12.978 2.384 -6.690 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.045 1.807 -8.102 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.671 1.427 -5.727 1.00 0.00 C ATOM 231 CD1 ILE A 13 12.380 2.772 -9.082 1.00 0.00 C ATOM 0 H ILE A 13 12.477 3.571 -4.662 1.00 0.00 H new ATOM 0 HA ILE A 13 10.941 3.042 -7.083 1.00 0.00 H new ATOM 0 HB ILE A 13 13.479 3.351 -6.660 1.00 0.00 H new ATOM 0 HG12 ILE A 13 14.083 1.640 -8.389 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.546 0.839 -8.134 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.712 1.301 -6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.630 1.834 -4.717 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.167 0.461 -5.749 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.429 2.359 -10.089 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.337 2.917 -8.799 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.899 3.730 -9.058 1.00 0.00 H new ATOM 243 N ALA A 14 10.943 0.761 -4.776 1.00 0.00 N ATOM 244 CA ALA A 14 10.324 -0.548 -4.444 1.00 0.00 C ATOM 245 C ALA A 14 8.815 -0.420 -4.303 1.00 0.00 C ATOM 246 O ALA A 14 8.126 -1.400 -4.365 1.00 0.00 O ATOM 247 CB ALA A 14 10.914 -0.972 -3.100 1.00 0.00 C ATOM 0 H ALA A 14 11.423 1.226 -4.005 1.00 0.00 H new ATOM 0 HA ALA A 14 10.523 -1.273 -5.233 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.493 -1.933 -2.805 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.996 -1.063 -3.190 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.674 -0.223 -2.345 1.00 0.00 H new ATOM 253 N VAL A 15 8.298 0.761 -4.085 1.00 0.00 N ATOM 254 CA VAL A 15 6.820 0.903 -3.911 1.00 0.00 C ATOM 255 C VAL A 15 6.052 -0.019 -4.876 1.00 0.00 C ATOM 256 O VAL A 15 5.266 -0.831 -4.437 1.00 0.00 O ATOM 257 CB VAL A 15 6.518 2.384 -4.174 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.006 2.613 -4.177 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.149 3.233 -3.068 1.00 0.00 C ATOM 0 H VAL A 15 8.830 1.629 -4.020 1.00 0.00 H new ATOM 0 HA VAL A 15 6.500 0.606 -2.912 1.00 0.00 H new ATOM 0 HB VAL A 15 6.930 2.667 -5.143 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.798 3.666 -4.364 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.548 2.008 -4.959 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.593 2.328 -3.209 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.936 4.286 -3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.733 2.942 -2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.228 3.077 -3.060 1.00 0.00 H new ATOM 269 N PRO A 16 6.295 0.115 -6.154 1.00 0.00 N ATOM 270 CA PRO A 16 5.591 -0.751 -7.132 1.00 0.00 C ATOM 271 C PRO A 16 6.057 -2.199 -6.988 1.00 0.00 C ATOM 272 O PRO A 16 5.275 -3.127 -7.080 1.00 0.00 O ATOM 273 CB PRO A 16 5.994 -0.170 -8.486 1.00 0.00 C ATOM 274 CG PRO A 16 7.287 0.537 -8.229 1.00 0.00 C ATOM 275 CD PRO A 16 7.220 1.047 -6.812 1.00 0.00 C ATOM 0 HA PRO A 16 4.510 -0.768 -6.994 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.114 -0.955 -9.233 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.236 0.516 -8.863 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.132 -0.140 -8.359 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.426 1.359 -8.931 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.201 1.041 -6.337 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.852 2.072 -6.772 1.00 0.00 H new ATOM 283 N VAL A 17 7.318 -2.403 -6.754 1.00 0.00 N ATOM 284 CA VAL A 17 7.815 -3.791 -6.597 1.00 0.00 C ATOM 285 C VAL A 17 7.124 -4.437 -5.396 1.00 0.00 C ATOM 286 O VAL A 17 6.804 -5.604 -5.410 1.00 0.00 O ATOM 287 CB VAL A 17 9.322 -3.656 -6.353 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.988 -5.029 -6.465 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.929 -2.716 -7.400 1.00 0.00 C ATOM 0 H VAL A 17 8.024 -1.672 -6.665 1.00 0.00 H new ATOM 0 HA VAL A 17 7.612 -4.415 -7.467 1.00 0.00 H new ATOM 0 HB VAL A 17 9.488 -3.251 -5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.059 -4.929 -6.291 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.561 -5.702 -5.722 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.819 -5.435 -7.462 1.00 0.00 H new ATOM 0 HG21 VAL A 17 11.001 -2.621 -7.226 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.758 -3.123 -8.397 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.460 -1.735 -7.323 1.00 0.00 H new ATOM 299 N VAL A 18 6.883 -3.681 -4.367 1.00 0.00 N ATOM 300 CA VAL A 18 6.209 -4.243 -3.176 1.00 0.00 C ATOM 301 C VAL A 18 4.834 -4.769 -3.585 1.00 0.00 C ATOM 302 O VAL A 18 4.503 -5.909 -3.351 1.00 0.00 O ATOM 303 CB VAL A 18 6.092 -3.065 -2.201 1.00 0.00 C ATOM 304 CG1 VAL A 18 5.513 -3.540 -0.875 1.00 0.00 C ATOM 305 CG2 VAL A 18 7.480 -2.472 -1.944 1.00 0.00 C ATOM 0 H VAL A 18 7.126 -2.693 -4.302 1.00 0.00 H new ATOM 0 HA VAL A 18 6.748 -5.075 -2.723 1.00 0.00 H new ATOM 0 HB VAL A 18 5.437 -2.312 -2.639 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.434 -2.696 -0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.524 -3.966 -1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.166 -4.298 -0.443 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.395 -1.635 -1.251 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.128 -3.236 -1.513 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.906 -2.123 -2.884 1.00 0.00 H new ATOM 315 N SER A 19 4.037 -3.955 -4.204 1.00 0.00 N ATOM 316 CA SER A 19 2.696 -4.424 -4.633 1.00 0.00 C ATOM 317 C SER A 19 2.812 -5.733 -5.421 1.00 0.00 C ATOM 318 O SER A 19 1.958 -6.590 -5.342 1.00 0.00 O ATOM 319 CB SER A 19 2.189 -3.300 -5.523 1.00 0.00 C ATOM 320 OG SER A 19 2.793 -2.082 -5.103 1.00 0.00 O ATOM 0 H SER A 19 4.254 -2.985 -4.432 1.00 0.00 H new ATOM 0 HA SER A 19 2.029 -4.631 -3.796 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.433 -3.504 -6.566 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.103 -3.226 -5.458 1.00 0.00 H new ATOM 0 HG SER A 19 2.477 -1.348 -5.669 1.00 0.00 H new ATOM 326 N THR A 20 3.849 -5.888 -6.184 1.00 0.00 N ATOM 327 CA THR A 20 3.992 -7.132 -6.977 1.00 0.00 C ATOM 328 C THR A 20 4.752 -8.216 -6.191 1.00 0.00 C ATOM 329 O THR A 20 4.646 -9.389 -6.489 1.00 0.00 O ATOM 330 CB THR A 20 4.778 -6.688 -8.209 1.00 0.00 C ATOM 331 OG1 THR A 20 4.528 -5.303 -8.438 1.00 0.00 O ATOM 332 CG2 THR A 20 4.329 -7.499 -9.427 1.00 0.00 C ATOM 0 H THR A 20 4.603 -5.209 -6.293 1.00 0.00 H new ATOM 0 HA THR A 20 3.031 -7.581 -7.229 1.00 0.00 H new ATOM 0 HB THR A 20 5.843 -6.851 -8.047 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.227 -4.769 -8.006 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.892 -7.180 -10.304 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.510 -8.558 -9.246 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.265 -7.337 -9.600 1.00 0.00 H new ATOM 340 N LEU A 21 5.523 -7.851 -5.205 1.00 0.00 N ATOM 341 CA LEU A 21 6.277 -8.887 -4.444 1.00 0.00 C ATOM 342 C LEU A 21 5.912 -8.847 -2.963 1.00 0.00 C ATOM 343 O LEU A 21 6.709 -9.189 -2.113 1.00 0.00 O ATOM 344 CB LEU A 21 7.753 -8.536 -4.629 1.00 0.00 C ATOM 345 CG LEU A 21 8.265 -9.139 -5.941 1.00 0.00 C ATOM 346 CD1 LEU A 21 8.071 -8.136 -7.082 1.00 0.00 C ATOM 347 CD2 LEU A 21 9.755 -9.468 -5.804 1.00 0.00 C ATOM 0 H LEU A 21 5.663 -6.890 -4.895 1.00 0.00 H new ATOM 0 HA LEU A 21 6.044 -9.890 -4.801 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.881 -7.454 -4.640 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.336 -8.917 -3.790 1.00 0.00 H new ATOM 0 HG LEU A 21 7.706 -10.049 -6.160 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.437 -8.569 -8.013 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.012 -7.900 -7.183 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.627 -7.224 -6.863 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.120 -9.897 -6.737 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.310 -8.556 -5.582 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.896 -10.185 -4.995 1.00 0.00 H new ATOM 359 N PHE A 22 4.723 -8.443 -2.634 1.00 0.00 N ATOM 360 CA PHE A 22 4.332 -8.400 -1.207 1.00 0.00 C ATOM 361 C PHE A 22 2.867 -8.788 -1.084 1.00 0.00 C ATOM 362 O PHE A 22 2.008 -8.163 -1.670 1.00 0.00 O ATOM 363 CB PHE A 22 4.546 -6.954 -0.757 1.00 0.00 C ATOM 364 CG PHE A 22 5.209 -6.932 0.599 1.00 0.00 C ATOM 365 CD1 PHE A 22 6.234 -7.840 0.896 1.00 0.00 C ATOM 366 CD2 PHE A 22 4.800 -6.002 1.561 1.00 0.00 C ATOM 367 CE1 PHE A 22 6.846 -7.818 2.153 1.00 0.00 C ATOM 368 CE2 PHE A 22 5.413 -5.980 2.819 1.00 0.00 C ATOM 369 CZ PHE A 22 6.436 -6.888 3.116 1.00 0.00 C ATOM 0 H PHE A 22 4.005 -8.141 -3.293 1.00 0.00 H new ATOM 0 HA PHE A 22 4.914 -9.088 -0.594 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.164 -6.426 -1.483 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.590 -6.432 -0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.552 -8.557 0.154 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.011 -5.301 1.333 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.635 -8.519 2.381 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.096 -5.262 3.561 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.909 -6.871 4.087 1.00 0.00 H new ATOM 379 N PRO A 23 2.633 -9.811 -0.320 1.00 0.00 N ATOM 380 CA PRO A 23 1.255 -10.311 -0.107 1.00 0.00 C ATOM 381 C PRO A 23 0.324 -9.272 0.544 1.00 0.00 C ATOM 382 O PRO A 23 -0.860 -9.320 0.309 1.00 0.00 O ATOM 383 CB PRO A 23 1.450 -11.545 0.775 1.00 0.00 C ATOM 384 CG PRO A 23 2.775 -11.339 1.434 1.00 0.00 C ATOM 385 CD PRO A 23 3.619 -10.596 0.429 1.00 0.00 C ATOM 0 HA PRO A 23 0.756 -10.537 -1.049 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.652 -11.635 1.512 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.441 -12.460 0.183 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.669 -10.767 2.356 1.00 0.00 H new ATOM 0 HG3 PRO A 23 3.232 -12.292 1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.356 -9.958 0.916 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.167 -11.279 -0.220 1.00 0.00 H new ATOM 393 N PRO A 24 0.844 -8.360 1.334 1.00 0.00 N ATOM 394 CA PRO A 24 -0.038 -7.354 1.952 1.00 0.00 C ATOM 395 C PRO A 24 -0.232 -6.158 1.012 1.00 0.00 C ATOM 396 O PRO A 24 -1.041 -5.292 1.266 1.00 0.00 O ATOM 397 CB PRO A 24 0.719 -6.935 3.205 1.00 0.00 C ATOM 398 CG PRO A 24 2.165 -7.221 2.921 1.00 0.00 C ATOM 399 CD PRO A 24 2.239 -8.164 1.741 1.00 0.00 C ATOM 0 HA PRO A 24 -1.035 -7.737 2.168 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.564 -5.878 3.421 1.00 0.00 H new ATOM 0 HB3 PRO A 24 0.373 -7.492 4.076 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.699 -6.296 2.702 1.00 0.00 H new ATOM 0 HG3 PRO A 24 2.643 -7.666 3.794 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.832 -7.739 0.931 1.00 0.00 H new ATOM 0 HD3 PRO A 24 2.707 -9.109 2.018 1.00 0.00 H new ATOM 407 N ALA A 25 0.506 -6.091 -0.065 1.00 0.00 N ATOM 408 CA ALA A 25 0.352 -4.934 -0.994 1.00 0.00 C ATOM 409 C ALA A 25 -0.338 -5.364 -2.285 1.00 0.00 C ATOM 410 O ALA A 25 -0.857 -4.548 -3.017 1.00 0.00 O ATOM 411 CB ALA A 25 1.773 -4.461 -1.294 1.00 0.00 C ATOM 0 H ALA A 25 1.204 -6.782 -0.340 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.260 -4.147 -0.552 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.737 -3.610 -1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.261 -4.164 -0.366 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.336 -5.271 -1.757 1.00 0.00 H new ATOM 417 N ALA A 26 -0.344 -6.631 -2.586 1.00 0.00 N ATOM 418 CA ALA A 26 -0.997 -7.082 -3.845 1.00 0.00 C ATOM 419 C ALA A 26 -2.470 -7.508 -3.657 1.00 0.00 C ATOM 420 O ALA A 26 -3.121 -7.796 -4.637 1.00 0.00 O ATOM 421 CB ALA A 26 -0.171 -8.278 -4.312 1.00 0.00 C ATOM 0 H ALA A 26 0.072 -7.370 -2.019 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.026 -6.262 -4.563 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.590 -8.670 -5.239 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.859 -7.964 -4.483 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.191 -9.055 -3.548 1.00 0.00 H new ATOM 427 N PRO A 27 -2.984 -7.553 -2.444 1.00 0.00 N ATOM 428 CA PRO A 27 -4.393 -7.969 -2.283 1.00 0.00 C ATOM 429 C PRO A 27 -5.316 -6.851 -2.752 1.00 0.00 C ATOM 430 O PRO A 27 -6.439 -7.082 -3.153 1.00 0.00 O ATOM 431 CB PRO A 27 -4.543 -8.223 -0.787 1.00 0.00 C ATOM 432 CG PRO A 27 -3.477 -7.398 -0.141 1.00 0.00 C ATOM 433 CD PRO A 27 -2.366 -7.233 -1.150 1.00 0.00 C ATOM 0 HA PRO A 27 -4.652 -8.851 -2.869 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.533 -7.933 -0.436 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.419 -9.280 -0.553 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.871 -6.427 0.159 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.108 -7.885 0.761 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.971 -6.217 -1.141 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.533 -7.901 -0.934 1.00 0.00 H new ATOM 441 N LEU A 28 -4.852 -5.637 -2.718 1.00 0.00 N ATOM 442 CA LEU A 28 -5.713 -4.526 -3.180 1.00 0.00 C ATOM 443 C LEU A 28 -5.995 -4.711 -4.661 1.00 0.00 C ATOM 444 O LEU A 28 -7.080 -4.441 -5.129 1.00 0.00 O ATOM 445 CB LEU A 28 -4.916 -3.246 -2.927 1.00 0.00 C ATOM 446 CG LEU A 28 -4.610 -3.124 -1.430 1.00 0.00 C ATOM 447 CD1 LEU A 28 -3.096 -3.081 -1.213 1.00 0.00 C ATOM 448 CD2 LEU A 28 -5.236 -1.836 -0.884 1.00 0.00 C ATOM 0 H LEU A 28 -3.923 -5.370 -2.393 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.671 -4.489 -2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.988 -3.263 -3.499 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.483 -2.379 -3.265 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.026 -3.985 -0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.883 -2.994 -0.147 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.647 -3.996 -1.599 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.678 -2.222 -1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.019 -1.749 0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.820 -0.977 -1.411 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.315 -1.865 -1.033 1.00 0.00 H new ATOM 460 N ALA A 29 -5.037 -5.205 -5.399 1.00 0.00 N ATOM 461 CA ALA A 29 -5.280 -5.444 -6.845 1.00 0.00 C ATOM 462 C ALA A 29 -6.511 -6.329 -6.958 1.00 0.00 C ATOM 463 O ALA A 29 -7.351 -6.161 -7.814 1.00 0.00 O ATOM 464 CB ALA A 29 -4.039 -6.180 -7.353 1.00 0.00 C ATOM 0 H ALA A 29 -4.105 -5.451 -5.064 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.447 -4.532 -7.418 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.150 -6.389 -8.417 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.157 -5.559 -7.195 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.924 -7.118 -6.809 1.00 0.00 H new ATOM 470 N HIS A 30 -6.630 -7.259 -6.057 1.00 0.00 N ATOM 471 CA HIS A 30 -7.811 -8.153 -6.056 1.00 0.00 C ATOM 472 C HIS A 30 -9.073 -7.315 -5.918 1.00 0.00 C ATOM 473 O HIS A 30 -10.032 -7.481 -6.648 1.00 0.00 O ATOM 474 CB HIS A 30 -7.638 -9.021 -4.813 1.00 0.00 C ATOM 475 CG HIS A 30 -8.133 -10.411 -5.100 1.00 0.00 C ATOM 476 ND1 HIS A 30 -7.352 -11.359 -5.747 1.00 0.00 N ATOM 477 CD2 HIS A 30 -9.330 -11.031 -4.833 1.00 0.00 C ATOM 478 CE1 HIS A 30 -8.082 -12.484 -5.846 1.00 0.00 C ATOM 479 NE2 HIS A 30 -9.295 -12.339 -5.305 1.00 0.00 N ATOM 0 H HIS A 30 -5.953 -7.438 -5.316 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.893 -8.744 -6.968 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.589 -9.050 -4.520 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -8.190 -8.592 -3.977 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.170 -10.572 -4.333 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.730 -13.395 -6.307 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -10.036 -13.037 -5.250 1.00 0.00 H new ATOM 487 N ALA A 31 -9.077 -6.419 -4.969 1.00 0.00 N ATOM 488 CA ALA A 31 -10.273 -5.558 -4.750 1.00 0.00 C ATOM 489 C ALA A 31 -10.582 -4.738 -5.996 1.00 0.00 C ATOM 490 O ALA A 31 -11.707 -4.348 -6.222 1.00 0.00 O ATOM 491 CB ALA A 31 -9.903 -4.632 -3.592 1.00 0.00 C ATOM 0 H ALA A 31 -8.299 -6.246 -4.333 1.00 0.00 H new ATOM 0 HA ALA A 31 -11.159 -6.154 -4.532 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -10.740 -3.968 -3.375 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -9.675 -5.228 -2.708 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -9.030 -4.039 -3.865 1.00 0.00 H new ATOM 497 N ILE A 32 -9.601 -4.465 -6.808 1.00 0.00 N ATOM 498 CA ILE A 32 -9.864 -3.667 -8.035 1.00 0.00 C ATOM 499 C ILE A 32 -10.789 -4.439 -8.977 1.00 0.00 C ATOM 500 O ILE A 32 -11.331 -3.890 -9.915 1.00 0.00 O ATOM 501 CB ILE A 32 -8.490 -3.444 -8.672 1.00 0.00 C ATOM 502 CG1 ILE A 32 -7.555 -2.798 -7.649 1.00 0.00 C ATOM 503 CG2 ILE A 32 -8.619 -2.516 -9.881 1.00 0.00 C ATOM 504 CD1 ILE A 32 -6.850 -1.602 -8.290 1.00 0.00 C ATOM 0 H ILE A 32 -8.633 -4.758 -6.676 1.00 0.00 H new ATOM 0 HA ILE A 32 -10.360 -2.721 -7.816 1.00 0.00 H new ATOM 0 HB ILE A 32 -8.087 -4.405 -8.992 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.121 -2.475 -6.775 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.820 -3.524 -7.302 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -7.637 -2.363 -10.328 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -9.286 -2.967 -10.616 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.026 -1.557 -9.562 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -6.183 -1.140 -7.562 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -6.271 -1.939 -9.150 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -7.593 -0.873 -8.615 1.00 0.00 H new ATOM 516 N GLY A 33 -10.979 -5.705 -8.751 1.00 0.00 N ATOM 517 CA GLY A 33 -11.867 -6.476 -9.649 1.00 0.00 C ATOM 518 C GLY A 33 -11.054 -7.584 -10.299 1.00 0.00 C ATOM 519 O GLY A 33 -11.587 -8.595 -10.706 1.00 0.00 O ATOM 0 H GLY A 33 -10.559 -6.235 -7.987 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.700 -6.898 -9.087 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -12.294 -5.823 -10.410 1.00 0.00 H new ATOM 523 N GLU A 34 -9.764 -7.409 -10.390 1.00 0.00 N ATOM 524 CA GLU A 34 -8.920 -8.465 -11.012 1.00 0.00 C ATOM 525 C GLU A 34 -9.218 -9.806 -10.353 1.00 0.00 C ATOM 526 O GLU A 34 -9.367 -10.817 -11.007 1.00 0.00 O ATOM 527 CB GLU A 34 -7.474 -8.046 -10.738 1.00 0.00 C ATOM 528 CG GLU A 34 -7.206 -6.669 -11.346 1.00 0.00 C ATOM 529 CD GLU A 34 -5.966 -6.077 -10.683 1.00 0.00 C ATOM 530 OE1 GLU A 34 -5.049 -6.835 -10.421 1.00 0.00 O ATOM 531 OE2 GLU A 34 -5.958 -4.883 -10.440 1.00 0.00 O ATOM 0 H GLU A 34 -9.261 -6.584 -10.062 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.109 -8.572 -12.080 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.291 -8.020 -9.664 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.788 -8.780 -11.161 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.056 -6.753 -12.422 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.065 -6.015 -11.194 1.00 0.00 H new ATOM 539 N GLY A 35 -9.314 -9.822 -9.061 1.00 0.00 N ATOM 540 CA GLY A 35 -9.611 -11.098 -8.369 1.00 0.00 C ATOM 541 C GLY A 35 -10.994 -11.572 -8.793 1.00 0.00 C ATOM 542 O GLY A 35 -11.204 -12.733 -9.083 1.00 0.00 O ATOM 0 H GLY A 35 -9.200 -9.010 -8.454 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.861 -11.848 -8.620 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.574 -10.960 -7.288 1.00 0.00 H new ATOM 546 N VAL A 36 -11.941 -10.681 -8.848 1.00 0.00 N ATOM 547 CA VAL A 36 -13.303 -11.089 -9.270 1.00 0.00 C ATOM 548 C VAL A 36 -13.241 -11.595 -10.705 1.00 0.00 C ATOM 549 O VAL A 36 -13.845 -12.588 -11.053 1.00 0.00 O ATOM 550 CB VAL A 36 -14.160 -9.822 -9.169 1.00 0.00 C ATOM 551 CG1 VAL A 36 -15.641 -10.193 -9.270 1.00 0.00 C ATOM 552 CG2 VAL A 36 -13.904 -9.134 -7.823 1.00 0.00 C ATOM 0 H VAL A 36 -11.830 -9.693 -8.620 1.00 0.00 H new ATOM 0 HA VAL A 36 -13.718 -11.888 -8.655 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.896 -9.146 -9.982 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -16.248 -9.290 -9.198 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -15.829 -10.682 -10.226 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -15.902 -10.872 -8.458 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -14.514 -8.233 -7.753 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.165 -9.813 -7.012 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -12.850 -8.865 -7.746 1.00 0.00 H new ATOM 562 N ASP A 37 -12.506 -10.924 -11.540 1.00 0.00 N ATOM 563 CA ASP A 37 -12.396 -11.377 -12.952 1.00 0.00 C ATOM 564 C ASP A 37 -11.715 -12.732 -12.995 1.00 0.00 C ATOM 565 O ASP A 37 -12.094 -13.608 -13.740 1.00 0.00 O ATOM 566 CB ASP A 37 -11.526 -10.347 -13.663 1.00 0.00 C ATOM 567 CG ASP A 37 -11.234 -10.848 -15.077 1.00 0.00 C ATOM 568 OD1 ASP A 37 -12.060 -10.614 -15.943 1.00 0.00 O ATOM 569 OD2 ASP A 37 -10.197 -11.458 -15.271 1.00 0.00 O ATOM 0 H ASP A 37 -11.977 -10.083 -11.308 1.00 0.00 H new ATOM 0 HA ASP A 37 -13.375 -11.467 -13.423 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -12.034 -9.384 -13.701 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.596 -10.195 -13.116 1.00 0.00 H new ATOM 575 N TYR A 38 -10.703 -12.910 -12.201 1.00 0.00 N ATOM 576 CA TYR A 38 -9.991 -14.215 -12.200 1.00 0.00 C ATOM 577 C TYR A 38 -10.913 -15.313 -11.687 1.00 0.00 C ATOM 578 O TYR A 38 -10.832 -16.451 -12.103 1.00 0.00 O ATOM 579 CB TYR A 38 -8.809 -14.034 -11.249 1.00 0.00 C ATOM 580 CG TYR A 38 -7.769 -15.087 -11.541 1.00 0.00 C ATOM 581 CD1 TYR A 38 -7.818 -16.321 -10.882 1.00 0.00 C ATOM 582 CD2 TYR A 38 -6.757 -14.831 -12.473 1.00 0.00 C ATOM 583 CE1 TYR A 38 -6.855 -17.299 -11.155 1.00 0.00 C ATOM 584 CE2 TYR A 38 -5.795 -15.807 -12.747 1.00 0.00 C ATOM 585 CZ TYR A 38 -5.844 -17.042 -12.088 1.00 0.00 C ATOM 586 OH TYR A 38 -4.895 -18.005 -12.359 1.00 0.00 O ATOM 0 H TYR A 38 -10.337 -12.212 -11.554 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.667 -14.502 -13.200 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.380 -13.039 -11.369 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -9.144 -14.114 -10.215 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.599 -16.518 -10.163 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -6.719 -13.879 -12.981 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.892 -18.251 -10.646 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.014 -15.609 -13.466 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.267 -17.666 -13.030 1.00 0.00 H new ATOM 596 N LEU A 39 -11.779 -14.992 -10.774 1.00 0.00 N ATOM 597 CA LEU A 39 -12.691 -16.032 -10.230 1.00 0.00 C ATOM 598 C LEU A 39 -13.953 -16.135 -11.083 1.00 0.00 C ATOM 599 O LEU A 39 -14.598 -17.162 -11.122 1.00 0.00 O ATOM 600 CB LEU A 39 -13.043 -15.565 -8.817 1.00 0.00 C ATOM 601 CG LEU A 39 -12.121 -16.249 -7.803 1.00 0.00 C ATOM 602 CD1 LEU A 39 -10.660 -15.938 -8.136 1.00 0.00 C ATOM 603 CD2 LEU A 39 -12.441 -15.736 -6.396 1.00 0.00 C ATOM 0 H LEU A 39 -11.896 -14.058 -10.381 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.225 -17.017 -10.229 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -12.939 -14.482 -8.745 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.084 -15.801 -8.594 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.278 -17.327 -7.846 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -10.009 -16.427 -7.411 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.429 -16.304 -9.136 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.500 -14.861 -8.098 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -11.785 -16.222 -5.674 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.286 -14.658 -6.358 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.479 -15.962 -6.154 1.00 0.00 H new ATOM 615 N LEU A 40 -14.324 -15.084 -11.755 1.00 0.00 N ATOM 616 CA LEU A 40 -15.554 -15.141 -12.588 1.00 0.00 C ATOM 617 C LEU A 40 -15.275 -14.580 -13.974 1.00 0.00 C ATOM 618 O LEU A 40 -15.368 -15.272 -14.966 1.00 0.00 O ATOM 619 CB LEU A 40 -16.580 -14.269 -11.864 1.00 0.00 C ATOM 620 CG LEU A 40 -17.021 -14.963 -10.573 1.00 0.00 C ATOM 621 CD1 LEU A 40 -16.255 -14.375 -9.387 1.00 0.00 C ATOM 622 CD2 LEU A 40 -18.523 -14.750 -10.363 1.00 0.00 C ATOM 0 H LEU A 40 -13.831 -14.191 -11.764 1.00 0.00 H new ATOM 0 HA LEU A 40 -15.909 -16.163 -12.716 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -16.148 -13.294 -11.636 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -17.442 -14.093 -12.507 1.00 0.00 H new ATOM 0 HG LEU A 40 -16.812 -16.030 -10.649 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -16.570 -14.870 -8.469 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -15.186 -14.528 -9.533 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.462 -13.307 -9.313 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -18.836 -15.245 -9.443 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -18.732 -13.683 -10.290 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -19.071 -15.171 -11.206 1.00 0.00 H new ATOM 634 N GLY A 41 -14.946 -13.330 -14.050 1.00 0.00 N ATOM 635 CA GLY A 41 -14.674 -12.713 -15.369 1.00 0.00 C ATOM 636 C GLY A 41 -15.457 -11.410 -15.456 1.00 0.00 C ATOM 637 O GLY A 41 -16.673 -11.404 -15.429 1.00 0.00 O ATOM 0 H GLY A 41 -14.853 -12.703 -13.251 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -13.607 -12.524 -15.487 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -14.969 -13.388 -16.172 1.00 0.00 H new ATOM 641 N ASP A 42 -14.778 -10.303 -15.547 1.00 0.00 N ATOM 642 CA ASP A 42 -15.493 -8.999 -15.632 1.00 0.00 C ATOM 643 C ASP A 42 -15.276 -8.394 -17.008 1.00 0.00 C ATOM 644 O ASP A 42 -15.102 -7.198 -17.157 1.00 0.00 O ATOM 645 CB ASP A 42 -14.869 -8.104 -14.566 1.00 0.00 C ATOM 646 CG ASP A 42 -15.749 -6.867 -14.375 1.00 0.00 C ATOM 647 OD1 ASP A 42 -16.789 -6.998 -13.750 1.00 0.00 O ATOM 648 OD2 ASP A 42 -15.374 -5.813 -14.860 1.00 0.00 O ATOM 0 H ASP A 42 -13.760 -10.243 -15.566 1.00 0.00 H new ATOM 0 HA ASP A 42 -16.566 -9.113 -15.476 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -14.775 -8.648 -13.626 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -13.863 -7.808 -14.865 1.00 0.00 H new ATOM 654 N GLU A 43 -15.279 -9.204 -18.019 1.00 0.00 N ATOM 655 CA GLU A 43 -15.070 -8.678 -19.390 1.00 0.00 C ATOM 656 C GLU A 43 -16.347 -7.996 -19.875 1.00 0.00 C ATOM 657 O GLU A 43 -16.983 -8.440 -20.811 1.00 0.00 O ATOM 658 CB GLU A 43 -14.754 -9.904 -20.247 1.00 0.00 C ATOM 659 CG GLU A 43 -13.434 -10.527 -19.781 1.00 0.00 C ATOM 660 CD GLU A 43 -13.718 -11.631 -18.760 1.00 0.00 C ATOM 661 OE1 GLU A 43 -14.885 -11.913 -18.534 1.00 0.00 O ATOM 662 OE2 GLU A 43 -12.770 -12.172 -18.220 1.00 0.00 O ATOM 0 H GLU A 43 -15.418 -10.213 -17.957 1.00 0.00 H new ATOM 0 HA GLU A 43 -14.269 -7.940 -19.438 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -15.560 -10.633 -20.169 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -14.683 -9.619 -21.297 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.893 -10.937 -20.634 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.796 -9.763 -19.337 1.00 0.00 H new ATOM 670 N ALA A 44 -16.728 -6.922 -19.247 1.00 0.00 N ATOM 671 CA ALA A 44 -17.963 -6.214 -19.674 1.00 0.00 C ATOM 672 C ALA A 44 -17.736 -5.570 -21.035 1.00 0.00 C ATOM 673 O ALA A 44 -17.237 -4.467 -21.128 1.00 0.00 O ATOM 674 CB ALA A 44 -18.207 -5.136 -18.619 1.00 0.00 C ATOM 0 H ALA A 44 -16.238 -6.504 -18.456 1.00 0.00 H new ATOM 0 HA ALA A 44 -18.814 -6.890 -19.761 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.106 -4.574 -18.874 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.336 -5.604 -17.643 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.353 -4.459 -18.586 1.00 0.00 H new ATOM 680 N GLN A 45 -18.094 -6.241 -22.087 1.00 0.00 N ATOM 681 CA GLN A 45 -17.899 -5.654 -23.438 1.00 0.00 C ATOM 682 C GLN A 45 -19.256 -5.360 -24.066 1.00 0.00 C ATOM 683 O GLN A 45 -19.395 -5.355 -25.275 1.00 0.00 O ATOM 684 CB GLN A 45 -17.162 -6.723 -24.247 1.00 0.00 C ATOM 685 CG GLN A 45 -15.987 -6.086 -24.990 1.00 0.00 C ATOM 686 CD GLN A 45 -16.219 -6.210 -26.497 1.00 0.00 C ATOM 687 OE1 GLN A 45 -15.327 -6.587 -27.229 1.00 0.00 O ATOM 688 NE2 GLN A 45 -17.389 -5.911 -26.996 1.00 0.00 N ATOM 0 H GLN A 45 -18.513 -7.171 -22.072 1.00 0.00 H new ATOM 0 HA GLN A 45 -17.339 -4.719 -23.405 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -16.802 -7.511 -23.585 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -17.844 -7.190 -24.957 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -15.890 -5.037 -24.710 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -15.055 -6.578 -24.712 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -18.139 -5.594 -26.382 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -17.552 -5.995 -27.999 1.00 0.00 H new ATOM 697 N ALA A 46 -20.252 -5.119 -23.262 1.00 0.00 N ATOM 698 CA ALA A 46 -21.603 -4.824 -23.800 1.00 0.00 C ATOM 699 C ALA A 46 -22.479 -4.355 -22.655 1.00 0.00 C ATOM 700 O ALA A 46 -23.625 -4.035 -22.902 1.00 0.00 O ATOM 701 CB ALA A 46 -22.134 -6.144 -24.356 1.00 0.00 C ATOM 702 OXT ALA A 46 -21.983 -4.340 -21.543 1.00 0.00 O ATOM 0 H ALA A 46 -20.185 -5.114 -22.244 1.00 0.00 H new ATOM 0 HA ALA A 46 -21.588 -4.053 -24.571 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -23.131 -5.990 -24.768 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -21.468 -6.502 -25.141 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -22.182 -6.883 -23.556 1.00 0.00 H new TER 708 ALA A 46