USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 287 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 33:sc= 1.27 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-0.37) USER MOD Single : A 14 SER OG : rot -113:sc= 1.1 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0708 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0257 USER MOD Single : A 25 ASN : amide:sc= -0.21 X(o=-0.21,f=-0.21) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.402 X(o=-0.4,f=-0.027) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 9:sc= -0.0131 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.361 6.127 2.647 1.00 0.00 N ATOM 2 CA ALA A 1 -1.381 5.187 3.095 1.00 0.00 C ATOM 3 C ALA A 1 -2.036 4.482 1.912 1.00 0.00 C ATOM 4 O ALA A 1 -3.160 4.804 1.530 1.00 0.00 O ATOM 5 CB ALA A 1 -2.431 5.905 3.930 1.00 0.00 C ATOM 0 H1 ALA A 1 0.068 6.593 3.472 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.373 5.616 2.117 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.796 6.844 2.032 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.896 4.431 3.712 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.186 5.191 4.258 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.957 6.357 4.801 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.903 6.683 3.330 1.00 0.00 H new ATOM 11 N ALA A 2 -1.324 3.519 1.335 1.00 0.00 N ATOM 12 CA ALA A 2 -1.837 2.768 0.196 1.00 0.00 C ATOM 13 C ALA A 2 -2.941 1.807 0.625 1.00 0.00 C ATOM 14 O ALA A 2 -3.164 1.593 1.817 1.00 0.00 O ATOM 15 CB ALA A 2 -0.709 2.008 -0.486 1.00 0.00 C ATOM 0 H ALA A 2 -0.391 3.241 1.638 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.264 3.477 -0.513 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.106 1.452 -1.335 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.045 2.713 -0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.257 1.314 0.223 1.00 0.00 H new ATOM 21 N CYS A 3 -3.630 1.230 -0.354 1.00 0.00 N ATOM 22 CA CYS A 3 -4.712 0.293 -0.079 1.00 0.00 C ATOM 23 C CYS A 3 -4.395 -1.086 -0.650 1.00 0.00 C ATOM 24 O CYS A 3 -4.048 -1.219 -1.824 1.00 0.00 O ATOM 25 CB CYS A 3 -6.026 0.811 -0.668 1.00 0.00 C ATOM 26 SG CYS A 3 -7.395 -0.389 -0.602 1.00 0.00 S ATOM 0 H CYS A 3 -3.458 1.395 -1.346 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.816 0.204 1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.321 1.713 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.858 1.098 -1.706 1.00 0.00 H new ATOM 31 N SER A 4 -4.517 -2.110 0.188 1.00 0.00 N ATOM 32 CA SER A 4 -4.241 -3.479 -0.231 1.00 0.00 C ATOM 33 C SER A 4 -4.533 -4.463 0.898 1.00 0.00 C ATOM 34 O SER A 4 -5.015 -4.077 1.963 1.00 0.00 O ATOM 35 CB SER A 4 -2.783 -3.614 -0.676 1.00 0.00 C ATOM 36 OG SER A 4 -2.648 -3.359 -2.063 1.00 0.00 O ATOM 0 H SER A 4 -4.805 -2.017 1.162 1.00 0.00 H new ATOM 0 HA SER A 4 -4.894 -3.714 -1.072 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.162 -2.918 -0.113 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.422 -4.618 -0.451 1.00 0.00 H new ATOM 0 HG SER A 4 -3.304 -2.684 -2.337 1.00 0.00 H new ATOM 42 N ASP A 5 -4.239 -5.735 0.656 1.00 0.00 N ATOM 43 CA ASP A 5 -4.468 -6.776 1.652 1.00 0.00 C ATOM 44 C ASP A 5 -3.169 -7.146 2.361 1.00 0.00 C ATOM 45 O ASP A 5 -2.146 -7.384 1.718 1.00 0.00 O ATOM 46 CB ASP A 5 -5.076 -8.016 0.994 1.00 0.00 C ATOM 47 CG ASP A 5 -6.013 -7.666 -0.145 1.00 0.00 C ATOM 48 OD1 ASP A 5 -7.213 -7.443 0.121 1.00 0.00 O ATOM 49 OD2 ASP A 5 -5.547 -7.615 -1.302 1.00 0.00 O ATOM 0 H ASP A 5 -3.841 -6.071 -0.221 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.167 -6.388 2.393 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.276 -8.654 0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.619 -8.592 1.743 1.00 0.00 H new ATOM 54 N ARG A 6 -3.217 -7.191 3.688 1.00 0.00 N ATOM 55 CA ARG A 6 -2.044 -7.529 4.484 1.00 0.00 C ATOM 56 C ARG A 6 -2.262 -8.833 5.246 1.00 0.00 C ATOM 57 O ARG A 6 -1.308 -9.537 5.577 1.00 0.00 O ATOM 58 CB ARG A 6 -1.724 -6.400 5.465 1.00 0.00 C ATOM 59 CG ARG A 6 -2.956 -5.681 5.990 1.00 0.00 C ATOM 60 CD ARG A 6 -3.343 -4.513 5.095 1.00 0.00 C ATOM 61 NE ARG A 6 -2.429 -3.384 5.245 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.363 -2.632 6.338 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.153 -2.888 7.372 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.506 -1.621 6.398 1.00 0.00 N ATOM 0 H ARG A 6 -4.056 -6.998 4.235 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.201 -7.661 3.806 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.166 -6.809 6.307 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.074 -5.677 4.973 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.788 -6.382 6.055 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.765 -5.319 7.000 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.349 -4.839 4.055 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.357 -4.193 5.334 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.807 -3.161 4.468 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.814 -3.664 7.329 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.100 -2.309 8.210 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.897 -1.421 5.604 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.456 -1.044 7.238 1.00 0.00 H new ATOM 78 N ALA A 7 -3.523 -9.147 5.523 1.00 0.00 N ATOM 79 CA ALA A 7 -3.866 -10.366 6.245 1.00 0.00 C ATOM 80 C ALA A 7 -3.239 -11.590 5.585 1.00 0.00 C ATOM 81 O ALA A 7 -2.606 -11.485 4.534 1.00 0.00 O ATOM 82 CB ALA A 7 -5.378 -10.525 6.325 1.00 0.00 C ATOM 0 H ALA A 7 -4.324 -8.574 5.258 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.466 -10.285 7.256 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.620 -11.439 6.867 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.807 -9.670 6.847 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.792 -10.580 5.318 1.00 0.00 H new ATOM 88 N HIS A 8 -3.417 -12.750 6.210 1.00 0.00 N ATOM 89 CA HIS A 8 -2.867 -13.994 5.683 1.00 0.00 C ATOM 90 C HIS A 8 -3.260 -14.185 4.221 1.00 0.00 C ATOM 91 O HIS A 8 -2.550 -14.838 3.458 1.00 0.00 O ATOM 92 CB HIS A 8 -3.352 -15.182 6.514 1.00 0.00 C ATOM 93 CG HIS A 8 -2.450 -15.520 7.660 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.324 -16.305 7.526 1.00 0.00 N ATOM 95 CD2 HIS A 8 -2.511 -15.172 8.967 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.733 -16.427 8.701 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.433 -15.749 9.593 1.00 0.00 N ATOM 0 H HIS A 8 -3.937 -12.854 7.081 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.780 -13.938 5.744 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.348 -14.963 6.899 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.445 -16.054 5.866 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.267 -14.555 9.431 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.169 -16.986 8.899 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.209 -15.667 10.585 1.00 0.00 H new ATOM 105 N GLY A 9 -4.398 -13.613 3.839 1.00 0.00 N ATOM 106 CA GLY A 9 -4.866 -13.733 2.471 1.00 0.00 C ATOM 107 C GLY A 9 -6.242 -14.362 2.382 1.00 0.00 C ATOM 108 O GLY A 9 -7.201 -13.718 1.954 1.00 0.00 O ATOM 0 H GLY A 9 -5.004 -13.069 4.453 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.891 -12.745 2.011 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.158 -14.333 1.899 1.00 0.00 H new ATOM 112 N HIS A 10 -6.342 -15.624 2.786 1.00 0.00 N ATOM 113 CA HIS A 10 -7.611 -16.341 2.749 1.00 0.00 C ATOM 114 C HIS A 10 -8.569 -15.805 3.808 1.00 0.00 C ATOM 115 O HIS A 10 -9.775 -16.048 3.748 1.00 0.00 O ATOM 116 CB HIS A 10 -7.383 -17.838 2.962 1.00 0.00 C ATOM 117 CG HIS A 10 -6.546 -18.150 4.164 1.00 0.00 C ATOM 118 ND1 HIS A 10 -5.329 -18.795 4.087 1.00 0.00 N ATOM 119 CD2 HIS A 10 -6.755 -17.902 5.478 1.00 0.00 C ATOM 120 CE1 HIS A 10 -4.827 -18.930 5.302 1.00 0.00 C ATOM 121 NE2 HIS A 10 -5.673 -18.396 6.164 1.00 0.00 N ATOM 0 H HIS A 10 -5.559 -16.171 3.143 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.058 -16.186 1.767 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -8.349 -18.334 3.063 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.902 -18.254 2.077 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.614 -17.407 5.907 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.885 -19.398 5.548 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.544 -18.357 7.175 1.00 0.00 H new ATOM 129 N ILE A 11 -8.025 -15.075 4.776 1.00 0.00 N ATOM 130 CA ILE A 11 -8.831 -14.505 5.848 1.00 0.00 C ATOM 131 C ILE A 11 -9.803 -13.461 5.308 1.00 0.00 C ATOM 132 O ILE A 11 -10.997 -13.495 5.607 1.00 0.00 O ATOM 133 CB ILE A 11 -7.950 -13.857 6.932 1.00 0.00 C ATOM 134 CG1 ILE A 11 -7.035 -14.905 7.569 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.816 -13.190 7.990 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.561 -15.453 8.877 1.00 0.00 C ATOM 0 H ILE A 11 -7.029 -14.864 4.840 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.393 -15.327 6.292 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.328 -13.093 6.465 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.897 -15.729 6.869 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.053 -14.463 7.738 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.179 -12.737 8.749 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.430 -12.419 7.524 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.461 -13.936 8.456 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.861 -16.190 9.270 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.672 -14.639 9.594 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.529 -15.925 8.711 1.00 0.00 H new ATOM 148 N CYS A 12 -9.284 -12.535 4.509 1.00 0.00 N ATOM 149 CA CYS A 12 -10.105 -11.481 3.926 1.00 0.00 C ATOM 150 C CYS A 12 -11.259 -12.072 3.122 1.00 0.00 C ATOM 151 O CYS A 12 -12.418 -11.708 3.321 1.00 0.00 O ATOM 152 CB CYS A 12 -9.254 -10.580 3.029 1.00 0.00 C ATOM 153 SG CYS A 12 -7.731 -9.969 3.820 1.00 0.00 S ATOM 0 H CYS A 12 -8.298 -12.493 4.250 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.519 -10.886 4.740 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.987 -11.131 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.855 -9.727 2.714 1.00 0.00 H new ATOM 158 N GLU A 13 -10.933 -12.987 2.214 1.00 0.00 N ATOM 159 CA GLU A 13 -11.943 -13.628 1.380 1.00 0.00 C ATOM 160 C GLU A 13 -12.888 -14.476 2.226 1.00 0.00 C ATOM 161 O GLU A 13 -14.106 -14.428 2.052 1.00 0.00 O ATOM 162 CB GLU A 13 -11.277 -14.498 0.312 1.00 0.00 C ATOM 163 CG GLU A 13 -10.418 -15.614 0.885 1.00 0.00 C ATOM 164 CD GLU A 13 -9.598 -16.322 -0.176 1.00 0.00 C ATOM 165 OE1 GLU A 13 -8.536 -15.788 -0.561 1.00 0.00 O ATOM 166 OE2 GLU A 13 -10.018 -17.410 -0.622 1.00 0.00 O ATOM 0 H GLU A 13 -9.979 -13.301 2.037 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.524 -12.846 0.891 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.049 -14.934 -0.323 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.659 -13.866 -0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -9.749 -15.201 1.640 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.058 -16.339 1.388 1.00 0.00 H new ATOM 173 N SER A 14 -12.318 -15.253 3.141 1.00 0.00 N ATOM 174 CA SER A 14 -13.109 -16.116 4.011 1.00 0.00 C ATOM 175 C SER A 14 -14.218 -15.325 4.698 1.00 0.00 C ATOM 176 O SER A 14 -15.356 -15.785 4.795 1.00 0.00 O ATOM 177 CB SER A 14 -12.213 -16.776 5.061 1.00 0.00 C ATOM 178 OG SER A 14 -12.958 -17.649 5.892 1.00 0.00 O ATOM 0 H SER A 14 -11.312 -15.303 3.299 1.00 0.00 H new ATOM 0 HA SER A 14 -13.566 -16.890 3.395 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.416 -17.332 4.566 1.00 0.00 H new ATOM 0 HB3 SER A 14 -11.735 -16.009 5.670 1.00 0.00 H new ATOM 0 HG SER A 14 -12.984 -17.290 6.804 1.00 0.00 H new ATOM 184 N PHE A 15 -13.878 -14.131 5.173 1.00 0.00 N ATOM 185 CA PHE A 15 -14.844 -13.275 5.852 1.00 0.00 C ATOM 186 C PHE A 15 -14.935 -11.912 5.172 1.00 0.00 C ATOM 187 O PHE A 15 -14.927 -10.874 5.832 1.00 0.00 O ATOM 188 CB PHE A 15 -14.456 -13.099 7.322 1.00 0.00 C ATOM 189 CG PHE A 15 -14.227 -14.397 8.041 1.00 0.00 C ATOM 190 CD1 PHE A 15 -12.976 -14.995 8.038 1.00 0.00 C ATOM 191 CD2 PHE A 15 -15.261 -15.020 8.720 1.00 0.00 C ATOM 192 CE1 PHE A 15 -12.763 -16.190 8.698 1.00 0.00 C ATOM 193 CE2 PHE A 15 -15.053 -16.215 9.383 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.802 -16.800 9.373 1.00 0.00 C ATOM 0 H PHE A 15 -12.941 -13.734 5.100 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.821 -13.756 5.796 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.550 -12.496 7.381 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.242 -12.544 7.833 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -12.159 -14.521 7.514 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -16.241 -14.567 8.732 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.784 -16.647 8.686 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.868 -16.691 9.908 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.637 -17.733 9.892 1.00 0.00 H new ATOM 204 N LYS A 16 -15.021 -11.924 3.846 1.00 0.00 N ATOM 205 CA LYS A 16 -15.115 -10.691 3.073 1.00 0.00 C ATOM 206 C LYS A 16 -16.480 -10.036 3.258 1.00 0.00 C ATOM 207 O LYS A 16 -16.598 -8.811 3.246 1.00 0.00 O ATOM 208 CB LYS A 16 -14.870 -10.975 1.590 1.00 0.00 C ATOM 209 CG LYS A 16 -15.771 -12.056 1.020 1.00 0.00 C ATOM 210 CD LYS A 16 -16.548 -11.556 -0.186 1.00 0.00 C ATOM 211 CE LYS A 16 -17.894 -10.974 0.219 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.884 -11.041 -0.891 1.00 0.00 N ATOM 0 H LYS A 16 -15.028 -12.775 3.284 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.350 -10.004 3.436 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.017 -10.055 1.024 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.830 -11.271 1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.169 -12.919 0.734 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.467 -12.393 1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.964 -10.797 -0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.701 -12.377 -0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.279 -11.517 1.082 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.763 -9.937 0.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.788 -10.635 -0.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.528 -10.502 -1.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -19.028 -12.033 -1.168 1.00 0.00 H new ATOM 226 N SER A 17 -17.509 -10.861 3.428 1.00 0.00 N ATOM 227 CA SER A 17 -18.866 -10.361 3.613 1.00 0.00 C ATOM 228 C SER A 17 -19.055 -9.808 5.022 1.00 0.00 C ATOM 229 O SER A 17 -20.070 -9.181 5.325 1.00 0.00 O ATOM 230 CB SER A 17 -19.882 -11.474 3.349 1.00 0.00 C ATOM 231 OG SER A 17 -19.336 -12.746 3.654 1.00 0.00 O ATOM 0 H SER A 17 -17.428 -11.878 3.441 1.00 0.00 H new ATOM 0 HA SER A 17 -19.029 -9.553 2.900 1.00 0.00 H new ATOM 0 HB2 SER A 17 -20.776 -11.305 3.950 1.00 0.00 H new ATOM 0 HB3 SER A 17 -20.191 -11.448 2.304 1.00 0.00 H new ATOM 0 HG SER A 17 -20.005 -13.440 3.479 1.00 0.00 H new ATOM 237 N PHE A 18 -18.069 -10.047 5.881 1.00 0.00 N ATOM 238 CA PHE A 18 -18.126 -9.575 7.260 1.00 0.00 C ATOM 239 C PHE A 18 -17.417 -8.231 7.404 1.00 0.00 C ATOM 240 O PHE A 18 -17.248 -7.721 8.511 1.00 0.00 O ATOM 241 CB PHE A 18 -17.491 -10.602 8.200 1.00 0.00 C ATOM 242 CG PHE A 18 -18.178 -11.938 8.178 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.969 -12.822 7.133 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.032 -12.309 9.204 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.599 -14.053 7.110 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.664 -13.537 9.188 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.448 -14.410 8.139 1.00 0.00 C ATOM 0 H PHE A 18 -17.222 -10.564 5.647 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.174 -9.445 7.530 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.444 -10.736 7.926 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.507 -10.211 9.217 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.306 -12.547 6.326 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.206 -11.630 10.026 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.427 -14.734 6.289 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.326 -13.815 9.995 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.942 -15.370 8.124 1.00 0.00 H new ATOM 257 N CYS A 19 -17.003 -7.663 6.276 1.00 0.00 N ATOM 258 CA CYS A 19 -16.311 -6.380 6.274 1.00 0.00 C ATOM 259 C CYS A 19 -17.237 -5.262 6.745 1.00 0.00 C ATOM 260 O CYS A 19 -16.787 -4.262 7.304 1.00 0.00 O ATOM 261 CB CYS A 19 -15.784 -6.063 4.873 1.00 0.00 C ATOM 262 SG CYS A 19 -14.185 -6.846 4.486 1.00 0.00 S ATOM 0 H CYS A 19 -17.135 -8.072 5.351 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.471 -6.448 6.965 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.521 -6.385 4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.682 -4.983 4.771 1.00 0.00 H new ATOM 267 N LYS A 20 -18.534 -5.440 6.516 1.00 0.00 N ATOM 268 CA LYS A 20 -19.525 -4.449 6.918 1.00 0.00 C ATOM 269 C LYS A 20 -20.123 -4.797 8.278 1.00 0.00 C ATOM 270 O LYS A 20 -21.187 -4.298 8.645 1.00 0.00 O ATOM 271 CB LYS A 20 -20.636 -4.355 5.870 1.00 0.00 C ATOM 272 CG LYS A 20 -21.256 -5.696 5.519 1.00 0.00 C ATOM 273 CD LYS A 20 -22.747 -5.715 5.811 1.00 0.00 C ATOM 274 CE LYS A 20 -23.028 -6.137 7.245 1.00 0.00 C ATOM 275 NZ LYS A 20 -24.240 -6.998 7.343 1.00 0.00 N ATOM 0 H LYS A 20 -18.923 -6.262 6.054 1.00 0.00 H new ATOM 0 HA LYS A 20 -19.025 -3.484 6.997 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.416 -3.689 6.238 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.232 -3.903 4.964 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.088 -5.910 4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.763 -6.485 6.087 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.166 -4.725 5.633 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -23.245 -6.400 5.125 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -22.167 -6.676 7.640 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -23.161 -5.250 7.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -24.397 -7.264 8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -25.067 -6.475 6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -24.103 -7.856 6.772 1.00 0.00 H new ATOM 289 N ASP A 21 -19.431 -5.654 9.020 1.00 0.00 N ATOM 290 CA ASP A 21 -19.892 -6.066 10.341 1.00 0.00 C ATOM 291 C ASP A 21 -19.562 -5.007 11.387 1.00 0.00 C ATOM 292 O ASP A 21 -18.414 -4.579 11.512 1.00 0.00 O ATOM 293 CB ASP A 21 -19.258 -7.402 10.732 1.00 0.00 C ATOM 294 CG ASP A 21 -20.092 -8.166 11.742 1.00 0.00 C ATOM 295 OD1 ASP A 21 -21.246 -7.755 11.991 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.593 -9.174 12.282 1.00 0.00 O ATOM 0 H ASP A 21 -18.549 -6.077 8.730 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.975 -6.185 10.300 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -19.125 -8.013 9.839 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -18.266 -7.222 11.146 1.00 0.00 H new ATOM 301 N SER A 22 -20.576 -4.586 12.137 1.00 0.00 N ATOM 302 CA SER A 22 -20.395 -3.572 13.169 1.00 0.00 C ATOM 303 C SER A 22 -19.829 -4.191 14.444 1.00 0.00 C ATOM 304 O SER A 22 -20.410 -4.061 15.521 1.00 0.00 O ATOM 305 CB SER A 22 -21.724 -2.879 13.472 1.00 0.00 C ATOM 306 OG SER A 22 -22.775 -3.822 13.596 1.00 0.00 O ATOM 0 H SER A 22 -21.532 -4.932 12.049 1.00 0.00 H new ATOM 0 HA SER A 22 -19.685 -2.833 12.797 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.636 -2.305 14.394 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.958 -2.171 12.677 1.00 0.00 H new ATOM 0 HG SER A 22 -23.613 -3.354 13.791 1.00 0.00 H new ATOM 312 N GLY A 23 -18.690 -4.864 14.313 1.00 0.00 N ATOM 313 CA GLY A 23 -18.064 -5.493 15.461 1.00 0.00 C ATOM 314 C GLY A 23 -16.553 -5.534 15.346 1.00 0.00 C ATOM 315 O GLY A 23 -15.964 -4.813 14.541 1.00 0.00 O ATOM 0 H GLY A 23 -18.190 -4.985 13.432 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.342 -4.951 16.365 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.445 -6.509 15.568 1.00 0.00 H new ATOM 319 N ARG A 24 -15.922 -6.380 16.156 1.00 0.00 N ATOM 320 CA ARG A 24 -14.470 -6.510 16.144 1.00 0.00 C ATOM 321 C ARG A 24 -13.996 -7.188 14.862 1.00 0.00 C ATOM 322 O ARG A 24 -12.929 -6.871 14.339 1.00 0.00 O ATOM 323 CB ARG A 24 -13.999 -7.308 17.361 1.00 0.00 C ATOM 324 CG ARG A 24 -14.574 -6.809 18.676 1.00 0.00 C ATOM 325 CD ARG A 24 -13.504 -6.716 19.753 1.00 0.00 C ATOM 326 NE ARG A 24 -12.585 -5.606 19.517 1.00 0.00 N ATOM 327 CZ ARG A 24 -11.381 -5.518 20.071 1.00 0.00 C ATOM 328 NH1 ARG A 24 -10.953 -6.470 20.888 1.00 0.00 N ATOM 329 NH2 ARG A 24 -10.603 -4.476 19.807 1.00 0.00 N ATOM 0 H ARG A 24 -16.394 -6.985 16.828 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.039 -5.510 16.186 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.274 -8.354 17.228 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.911 -7.269 17.412 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.028 -5.829 18.527 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.366 -7.481 19.006 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.979 -6.593 20.726 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.943 -7.650 19.788 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.884 -4.857 18.892 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.549 -7.272 21.092 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.028 -6.400 21.312 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.929 -3.742 19.178 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.679 -4.409 20.233 1.00 0.00 H new ATOM 343 N ASN A 25 -14.796 -8.124 14.363 1.00 0.00 N ATOM 344 CA ASN A 25 -14.458 -8.848 13.143 1.00 0.00 C ATOM 345 C ASN A 25 -14.440 -7.910 11.940 1.00 0.00 C ATOM 346 O ASN A 25 -13.579 -8.017 11.068 1.00 0.00 O ATOM 347 CB ASN A 25 -15.456 -9.983 12.904 1.00 0.00 C ATOM 348 CG ASN A 25 -15.860 -10.677 14.190 1.00 0.00 C ATOM 349 OD1 ASN A 25 -15.016 -11.199 14.919 1.00 0.00 O ATOM 350 ND2 ASN A 25 -17.157 -10.687 14.476 1.00 0.00 N ATOM 0 H ASN A 25 -15.683 -8.399 14.785 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.461 -9.270 13.267 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.345 -9.585 12.414 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.017 -10.712 12.223 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -17.488 -11.140 15.328 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -17.822 -10.242 13.844 1.00 0.00 H new ATOM 357 N GLY A 26 -15.398 -6.989 11.901 1.00 0.00 N ATOM 358 CA GLY A 26 -15.475 -6.044 10.802 1.00 0.00 C ATOM 359 C GLY A 26 -14.314 -5.069 10.793 1.00 0.00 C ATOM 360 O GLY A 26 -13.678 -4.858 9.761 1.00 0.00 O ATOM 0 H GLY A 26 -16.122 -6.880 12.611 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.495 -6.590 9.859 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.411 -5.489 10.869 1.00 0.00 H new ATOM 364 N VAL A 27 -14.038 -4.470 11.948 1.00 0.00 N ATOM 365 CA VAL A 27 -12.947 -3.511 12.069 1.00 0.00 C ATOM 366 C VAL A 27 -11.614 -4.143 11.683 1.00 0.00 C ATOM 367 O VAL A 27 -10.835 -3.562 10.927 1.00 0.00 O ATOM 368 CB VAL A 27 -12.843 -2.958 13.503 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.721 -1.935 13.601 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.169 -2.350 13.936 1.00 0.00 C ATOM 0 H VAL A 27 -14.555 -4.632 12.812 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.169 -2.691 11.386 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.610 -3.783 14.176 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.663 -1.555 14.621 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.775 -2.406 13.334 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.921 -1.110 12.918 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.078 -1.964 14.951 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.434 -1.536 13.261 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.946 -3.114 13.906 1.00 0.00 H new ATOM 380 N LYS A 28 -11.358 -5.337 12.205 1.00 0.00 N ATOM 381 CA LYS A 28 -10.121 -6.051 11.914 1.00 0.00 C ATOM 382 C LYS A 28 -10.044 -6.428 10.438 1.00 0.00 C ATOM 383 O LYS A 28 -8.956 -6.586 9.883 1.00 0.00 O ATOM 384 CB LYS A 28 -10.018 -7.309 12.779 1.00 0.00 C ATOM 385 CG LYS A 28 -9.815 -7.017 14.256 1.00 0.00 C ATOM 386 CD LYS A 28 -10.423 -8.104 15.128 1.00 0.00 C ATOM 387 CE LYS A 28 -9.416 -9.201 15.435 1.00 0.00 C ATOM 388 NZ LYS A 28 -10.073 -10.526 15.604 1.00 0.00 N ATOM 0 H LYS A 28 -11.992 -5.831 12.833 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.286 -5.389 12.146 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.926 -7.900 12.655 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.189 -7.919 12.421 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.749 -6.933 14.468 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.266 -6.056 14.503 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.781 -7.666 16.060 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.289 -8.534 14.624 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.685 -9.259 14.629 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.869 -8.948 16.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.353 -11.247 15.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.753 -10.479 16.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.573 -10.780 14.728 1.00 0.00 H new ATOM 402 N LEU A 29 -11.205 -6.569 9.808 1.00 0.00 N ATOM 403 CA LEU A 29 -11.269 -6.926 8.395 1.00 0.00 C ATOM 404 C LEU A 29 -10.858 -5.748 7.516 1.00 0.00 C ATOM 405 O LEU A 29 -10.073 -5.903 6.581 1.00 0.00 O ATOM 406 CB LEU A 29 -12.682 -7.382 8.028 1.00 0.00 C ATOM 407 CG LEU A 29 -13.001 -8.855 8.287 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.501 -9.096 8.222 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.273 -9.742 7.289 1.00 0.00 C ATOM 0 H LEU A 29 -12.114 -6.442 10.253 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.572 -7.746 8.221 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.395 -6.773 8.585 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.845 -7.176 6.970 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.656 -9.111 9.289 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.709 -10.150 8.409 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.000 -8.488 8.977 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.871 -8.823 7.234 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.512 -10.787 7.489 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.587 -9.485 6.277 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.198 -9.591 7.385 1.00 0.00 H new ATOM 421 N ARG A 30 -11.393 -4.571 7.825 1.00 0.00 N ATOM 422 CA ARG A 30 -11.080 -3.367 7.065 1.00 0.00 C ATOM 423 C ARG A 30 -9.623 -2.962 7.262 1.00 0.00 C ATOM 424 O ARG A 30 -9.068 -2.200 6.472 1.00 0.00 O ATOM 425 CB ARG A 30 -12.001 -2.220 7.485 1.00 0.00 C ATOM 426 CG ARG A 30 -13.466 -2.464 7.158 1.00 0.00 C ATOM 427 CD ARG A 30 -14.127 -1.214 6.599 1.00 0.00 C ATOM 428 NE ARG A 30 -15.134 -0.674 7.508 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.112 0.138 7.122 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.215 0.501 5.851 1.00 0.00 N ATOM 431 NH2 ARG A 30 -16.991 0.588 8.009 1.00 0.00 N ATOM 0 H ARG A 30 -12.045 -4.426 8.596 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.238 -3.583 6.008 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.899 -2.058 8.558 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.675 -1.304 6.992 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.548 -3.275 6.435 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.992 -2.784 8.057 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.367 -0.456 6.409 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.591 -1.447 5.641 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.084 -0.934 8.493 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.542 0.157 5.166 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.967 1.125 5.558 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.916 0.310 8.988 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.742 1.211 7.712 1.00 0.00 H new ATOM 445 N ALA A 31 -9.009 -3.477 8.323 1.00 0.00 N ATOM 446 CA ALA A 31 -7.616 -3.170 8.623 1.00 0.00 C ATOM 447 C ALA A 31 -6.675 -4.121 7.892 1.00 0.00 C ATOM 448 O ALA A 31 -5.808 -3.690 7.134 1.00 0.00 O ATOM 449 CB ALA A 31 -7.374 -3.234 10.124 1.00 0.00 C ATOM 0 H ALA A 31 -9.455 -4.108 8.989 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.409 -2.158 8.275 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.330 -3.003 10.334 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.015 -2.510 10.627 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.604 -4.236 10.487 1.00 0.00 H new ATOM 455 N ASN A 32 -6.851 -5.418 8.127 1.00 0.00 N ATOM 456 CA ASN A 32 -6.015 -6.430 7.492 1.00 0.00 C ATOM 457 C ASN A 32 -6.421 -6.635 6.035 1.00 0.00 C ATOM 458 O ASN A 32 -5.712 -7.285 5.267 1.00 0.00 O ATOM 459 CB ASN A 32 -6.116 -7.754 8.252 1.00 0.00 C ATOM 460 CG ASN A 32 -5.788 -7.602 9.725 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.715 -7.120 10.087 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.715 -8.014 10.582 1.00 0.00 N ATOM 0 H ASN A 32 -7.565 -5.792 8.752 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.983 -6.081 7.517 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.124 -8.154 8.147 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.437 -8.479 7.804 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.552 -7.937 11.586 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.590 -8.407 10.236 1.00 0.00 H new ATOM 469 N CYS A 33 -7.567 -6.075 5.662 1.00 0.00 N ATOM 470 CA CYS A 33 -8.069 -6.195 4.298 1.00 0.00 C ATOM 471 C CYS A 33 -8.683 -4.880 3.828 1.00 0.00 C ATOM 472 O CYS A 33 -9.881 -4.805 3.552 1.00 0.00 O ATOM 473 CB CYS A 33 -9.106 -7.316 4.211 1.00 0.00 C ATOM 474 SG CYS A 33 -8.732 -8.758 5.259 1.00 0.00 S ATOM 0 H CYS A 33 -8.166 -5.533 6.285 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.229 -6.436 3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.080 -6.918 4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.184 -7.644 3.175 1.00 0.00 H new ATOM 479 N LYS A 34 -7.855 -3.845 3.737 1.00 0.00 N ATOM 480 CA LYS A 34 -8.315 -2.533 3.298 1.00 0.00 C ATOM 481 C LYS A 34 -8.825 -2.587 1.862 1.00 0.00 C ATOM 482 O LYS A 34 -9.562 -1.706 1.420 1.00 0.00 O ATOM 483 CB LYS A 34 -7.182 -1.509 3.410 1.00 0.00 C ATOM 484 CG LYS A 34 -6.417 -1.589 4.719 1.00 0.00 C ATOM 485 CD LYS A 34 -6.089 -0.207 5.259 1.00 0.00 C ATOM 486 CE LYS A 34 -6.130 -0.178 6.779 1.00 0.00 C ATOM 487 NZ LYS A 34 -4.975 0.570 7.350 1.00 0.00 N ATOM 0 H LYS A 34 -6.861 -3.890 3.962 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.137 -2.229 3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.487 -1.657 2.583 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.597 -0.507 3.302 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.007 -2.137 5.453 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.495 -2.150 4.569 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.099 0.094 4.915 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.799 0.518 4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.061 0.284 7.109 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.127 -1.198 7.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.039 0.567 8.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.087 0.115 7.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.992 1.551 7.005 1.00 0.00 H new ATOM 501 N LYS A 35 -8.429 -3.628 1.137 1.00 0.00 N ATOM 502 CA LYS A 35 -8.848 -3.800 -0.249 1.00 0.00 C ATOM 503 C LYS A 35 -10.073 -4.705 -0.338 1.00 0.00 C ATOM 504 O LYS A 35 -11.100 -4.324 -0.903 1.00 0.00 O ATOM 505 CB LYS A 35 -7.706 -4.388 -1.079 1.00 0.00 C ATOM 506 CG LYS A 35 -8.091 -4.688 -2.518 1.00 0.00 C ATOM 507 CD LYS A 35 -7.726 -6.110 -2.908 1.00 0.00 C ATOM 508 CE LYS A 35 -8.866 -6.797 -3.643 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.368 -7.775 -4.649 1.00 0.00 N ATOM 0 H LYS A 35 -7.818 -4.366 1.487 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.111 -2.820 -0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.868 -3.691 -1.074 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.359 -5.307 -0.605 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.163 -4.538 -2.648 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.588 -3.987 -3.184 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.839 -6.098 -3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.473 -6.680 -2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.505 -7.309 -2.924 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.482 -6.047 -4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.176 -8.222 -5.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.779 -7.282 -5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.801 -8.505 -4.172 1.00 0.00 H new ATOM 523 N THR A 36 -9.960 -5.904 0.224 1.00 0.00 N ATOM 524 CA THR A 36 -11.058 -6.862 0.207 1.00 0.00 C ATOM 525 C THR A 36 -12.353 -6.224 0.697 1.00 0.00 C ATOM 526 O THR A 36 -13.445 -6.609 0.278 1.00 0.00 O ATOM 527 CB THR A 36 -10.744 -8.092 1.080 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.423 -8.567 0.799 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.752 -9.204 0.831 1.00 0.00 C ATOM 0 H THR A 36 -9.119 -6.235 0.697 1.00 0.00 H new ATOM 0 HA THR A 36 -11.182 -7.181 -0.828 1.00 0.00 H new ATOM 0 HB THR A 36 -10.808 -7.793 2.126 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.960 -7.924 0.222 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.510 -10.062 1.458 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.753 -8.848 1.073 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.716 -9.500 -0.217 1.00 0.00 H new ATOM 537 N CYS A 37 -12.225 -5.245 1.587 1.00 0.00 N ATOM 538 CA CYS A 37 -13.384 -4.552 2.134 1.00 0.00 C ATOM 539 C CYS A 37 -13.781 -3.373 1.250 1.00 0.00 C ATOM 540 O CYS A 37 -14.954 -3.010 1.171 1.00 0.00 O ATOM 541 CB CYS A 37 -13.089 -4.061 3.553 1.00 0.00 C ATOM 542 SG CYS A 37 -12.885 -5.398 4.774 1.00 0.00 S ATOM 0 H CYS A 37 -11.329 -4.914 1.944 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.215 -5.257 2.165 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.182 -3.457 3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.900 -3.409 3.876 1.00 0.00 H new ATOM 547 N GLY A 38 -12.794 -2.781 0.585 1.00 0.00 N ATOM 548 CA GLY A 38 -13.060 -1.650 -0.286 1.00 0.00 C ATOM 549 C GLY A 38 -12.853 -0.320 0.412 1.00 0.00 C ATOM 550 O GLY A 38 -13.814 0.322 0.837 1.00 0.00 O ATOM 0 H GLY A 38 -11.815 -3.064 0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.408 -1.705 -1.157 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -14.085 -1.710 -0.651 1.00 0.00 H new ATOM 554 N LEU A 39 -11.597 0.094 0.531 1.00 0.00 N ATOM 555 CA LEU A 39 -11.266 1.356 1.183 1.00 0.00 C ATOM 556 C LEU A 39 -10.278 2.160 0.345 1.00 0.00 C ATOM 557 O LEU A 39 -9.802 3.215 0.767 1.00 0.00 O ATOM 558 CB LEU A 39 -10.680 1.097 2.572 1.00 0.00 C ATOM 559 CG LEU A 39 -11.635 0.489 3.601 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.881 -0.425 4.554 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.358 1.585 4.369 1.00 0.00 C ATOM 0 H LEU A 39 -10.791 -0.426 0.185 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.184 1.935 1.284 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.823 0.433 2.465 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.304 2.041 2.968 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.378 -0.107 3.072 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.576 -0.848 5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.410 -1.230 3.990 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.115 0.147 5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.033 1.135 5.097 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.629 2.208 4.887 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -12.931 2.199 3.674 1.00 0.00 H new ATOM 573 N CYS A 40 -9.975 1.657 -0.847 1.00 0.00 N ATOM 574 CA CYS A 40 -9.045 2.329 -1.747 1.00 0.00 C ATOM 575 C CYS A 40 -9.654 3.615 -2.297 1.00 0.00 C ATOM 576 O CYS A 40 -10.731 4.034 -1.873 1.00 0.00 O ATOM 577 CB CYS A 40 -8.659 1.400 -2.901 1.00 0.00 C ATOM 578 SG CYS A 40 -8.218 -0.289 -2.381 1.00 0.00 S ATOM 0 H CYS A 40 -10.360 0.786 -1.212 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.150 2.585 -1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.490 1.347 -3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.816 1.835 -3.437 1.00 0.00 H new TER 583 CYS A 40