USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 hydrogens (12 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 NoAdj-H: A 8 DBB HB3 : A 8 DBB CB : A 13 CYS SG :(H bumps) USER MOD NoAdj-H: A 8 DBB H1 : A 8 DBB N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 8 DBB H : A 8 DBB N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 10 DBB HB3 : A 10 DBB CB : A 32 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DBB H1 : A 10 DBB N : A 9 LEU C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0628 K(o=-0.063,f=-0.9) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 54:sc= 0.244 USER MOD Single : A 24 THR OG1 : rot -58:sc= 1.19 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.86 K(o=-1.9,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -14.619 -3.537 -9.602 1.00 0.00 N ATOM 2 CA ALA A 1 -16.062 -3.410 -9.932 1.00 0.00 C ATOM 3 C ALA A 1 -16.589 -2.027 -9.566 1.00 0.00 C ATOM 4 O ALA A 1 -17.221 -1.357 -10.382 1.00 0.00 O ATOM 5 CB ALA A 1 -16.864 -4.485 -9.212 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.286 -4.488 -9.861 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.078 -2.824 -10.132 1.00 0.00 H new ATOM 0 H3 ALA A 1 -14.482 -3.388 -8.582 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.176 -3.543 -11.008 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.920 -4.380 -9.463 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -16.513 -5.469 -9.522 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.734 -4.376 -8.135 1.00 0.00 H new ATOM 13 N ASP A 2 -16.325 -1.604 -8.334 1.00 0.00 N ATOM 14 CA ASP A 2 -16.775 -0.300 -7.860 1.00 0.00 C ATOM 15 C ASP A 2 -15.593 0.563 -7.428 1.00 0.00 C ATOM 16 O ASP A 2 -14.516 0.051 -7.127 1.00 0.00 O ATOM 17 CB ASP A 2 -17.752 -0.466 -6.694 1.00 0.00 C ATOM 18 CG ASP A 2 -18.874 0.552 -6.730 1.00 0.00 C ATOM 19 OD1 ASP A 2 -18.576 1.765 -6.738 1.00 0.00 O ATOM 20 OD2 ASP A 2 -20.052 0.137 -6.750 1.00 0.00 O ATOM 0 H ASP A 2 -15.802 -2.145 -7.646 1.00 0.00 H new ATOM 0 HA ASP A 2 -17.284 0.200 -8.684 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -18.175 -1.470 -6.719 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -17.210 -0.372 -5.753 1.00 0.00 H new ATOM 25 N ARG A 3 -15.806 1.874 -7.401 1.00 0.00 N ATOM 26 CA ARG A 3 -14.760 2.811 -7.005 1.00 0.00 C ATOM 27 C ARG A 3 -15.314 3.878 -6.067 1.00 0.00 C ATOM 28 O ARG A 3 -16.496 4.217 -6.126 1.00 0.00 O ATOM 29 CB ARG A 3 -14.145 3.472 -8.240 1.00 0.00 C ATOM 30 CG ARG A 3 -13.227 2.554 -9.029 1.00 0.00 C ATOM 31 CD ARG A 3 -12.248 3.343 -9.883 1.00 0.00 C ATOM 32 NE ARG A 3 -11.320 4.125 -9.070 1.00 0.00 N ATOM 33 CZ ARG A 3 -10.170 4.618 -9.524 1.00 0.00 C ATOM 34 NH1 ARG A 3 -9.804 4.412 -10.784 1.00 0.00 N ATOM 35 NH2 ARG A 3 -9.384 5.318 -8.718 1.00 0.00 N ATOM 0 H ARG A 3 -16.693 2.312 -7.648 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.987 2.253 -6.477 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -14.946 3.819 -8.893 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.584 4.353 -7.928 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.676 1.911 -8.342 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.824 1.902 -9.667 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.686 2.658 -10.517 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.800 4.010 -10.545 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.568 4.304 -8.097 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.405 3.874 -11.408 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.922 4.792 -11.127 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.660 5.479 -7.749 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.503 5.696 -9.066 1.00 0.00 H new ATOM 49 N GLY A 4 -14.453 4.403 -5.202 1.00 0.00 N ATOM 50 CA GLY A 4 -14.876 5.426 -4.263 1.00 0.00 C ATOM 51 C GLY A 4 -13.787 5.789 -3.273 1.00 0.00 C ATOM 52 O GLY A 4 -13.664 6.946 -2.873 1.00 0.00 O ATOM 0 H GLY A 4 -13.470 4.139 -5.134 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.175 6.318 -4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.754 5.076 -3.720 1.00 0.00 H new ATOM 56 N TRP A 5 -12.997 4.798 -2.876 1.00 0.00 N ATOM 57 CA TRP A 5 -11.912 5.017 -1.927 1.00 0.00 C ATOM 58 C TRP A 5 -10.578 5.160 -2.651 1.00 0.00 C ATOM 59 O TRP A 5 -10.493 4.957 -3.862 1.00 0.00 O ATOM 60 CB TRP A 5 -11.843 3.864 -0.924 1.00 0.00 C ATOM 61 CG TRP A 5 -11.590 4.314 0.482 1.00 0.00 C ATOM 62 CD1 TRP A 5 -10.379 4.417 1.105 1.00 0.00 C ATOM 63 CD2 TRP A 5 -12.571 4.721 1.442 1.00 0.00 C ATOM 64 NE1 TRP A 5 -10.548 4.863 2.393 1.00 0.00 N ATOM 65 CE2 TRP A 5 -11.884 5.057 2.624 1.00 0.00 C ATOM 66 CE3 TRP A 5 -13.964 4.834 1.417 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -12.544 5.498 3.769 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -14.618 5.273 2.554 1.00 0.00 C ATOM 69 CH2 TRP A 5 -13.907 5.600 3.716 1.00 0.00 C ATOM 0 H TRP A 5 -13.088 3.834 -3.197 1.00 0.00 H new ATOM 0 HA TRP A 5 -12.113 5.944 -1.389 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -12.779 3.307 -0.957 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -11.053 3.177 -1.226 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.428 4.182 0.651 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -9.800 5.024 3.068 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -14.520 4.583 0.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.999 5.750 4.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -15.694 5.365 2.546 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -14.446 5.940 4.588 1.00 0.00 H new ATOM 80 N ILE A 6 -9.538 5.511 -1.902 1.00 0.00 N ATOM 81 CA ILE A 6 -8.208 5.680 -2.475 1.00 0.00 C ATOM 82 C ILE A 6 -7.359 4.430 -2.274 1.00 0.00 C ATOM 83 O ILE A 6 -6.539 4.364 -1.358 1.00 0.00 O ATOM 84 CB ILE A 6 -7.478 6.888 -1.856 1.00 0.00 C ATOM 85 CG1 ILE A 6 -8.396 8.113 -1.840 1.00 0.00 C ATOM 86 CG2 ILE A 6 -6.200 7.186 -2.625 1.00 0.00 C ATOM 87 CD1 ILE A 6 -9.070 8.347 -0.505 1.00 0.00 C ATOM 0 H ILE A 6 -9.590 5.684 -0.898 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.344 5.855 -3.542 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.211 6.645 -0.828 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.814 8.996 -2.104 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.160 7.994 -2.608 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.696 8.042 -2.176 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.543 6.317 -2.589 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.444 7.413 -3.663 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.705 9.231 -0.568 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.679 7.480 -0.248 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.312 8.498 0.264 1.00 0.00 H new ATOM 99 N LYS A 7 -7.560 3.439 -3.137 1.00 0.00 N ATOM 100 CA LYS A 7 -6.811 2.190 -3.055 1.00 0.00 C ATOM 101 C LYS A 7 -5.379 2.380 -3.546 1.00 0.00 C ATOM 102 O LYS A 7 -5.152 2.862 -4.656 1.00 0.00 O ATOM 103 CB LYS A 7 -7.504 1.100 -3.875 1.00 0.00 C ATOM 104 CG LYS A 7 -8.809 0.618 -3.264 1.00 0.00 C ATOM 105 CD LYS A 7 -8.653 -0.748 -2.614 1.00 0.00 C ATOM 106 CE LYS A 7 -10.004 -1.388 -2.336 1.00 0.00 C ATOM 107 NZ LYS A 7 -10.764 -0.650 -1.290 1.00 0.00 N ATOM 0 H LYS A 7 -8.235 3.477 -3.901 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.779 1.883 -2.010 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.700 1.480 -4.877 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.828 0.252 -3.982 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.151 1.338 -2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.576 0.568 -4.036 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.068 -1.398 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.098 -0.648 -1.682 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.588 -1.417 -3.256 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.858 -2.420 -2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.679 -1.118 -1.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.219 -0.644 -0.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.926 0.328 -1.604 1.00 0.00 H new HETATM 121 N DBB A 8 -4.418 1.999 -2.712 1.00 0.00 N HETATM 122 CA DBB A 8 -3.008 2.128 -3.063 1.00 0.00 C HETATM 123 C DBB A 8 -2.547 3.577 -2.929 1.00 0.00 C HETATM 124 O DBB A 8 -1.871 4.107 -3.811 1.00 0.00 O HETATM 125 CB DBB A 8 -2.158 1.213 -2.179 1.00 0.00 C HETATM 126 CG DBB A 8 -0.666 1.393 -2.375 1.00 0.00 C HETATM 0 HG3 DBB A 8 -0.406 1.176 -3.411 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.389 2.421 -2.139 1.00 0.00 H new HETATM 0 HG1 DBB A 8 -0.128 0.712 -1.716 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -2.420 0.176 -2.386 1.00 0.00 H new HETATM 0 HA DBB A 8 -2.883 1.826 -4.103 1.00 0.00 H new ATOM 133 N LEU A 9 -2.926 4.217 -1.827 1.00 0.00 N ATOM 134 CA LEU A 9 -2.558 5.608 -1.586 1.00 0.00 C ATOM 135 C LEU A 9 -1.133 5.729 -1.055 1.00 0.00 C ATOM 136 O LEU A 9 -0.448 6.717 -1.319 1.00 0.00 O ATOM 137 CB LEU A 9 -3.536 6.248 -0.600 1.00 0.00 C ATOM 138 CG LEU A 9 -3.480 5.684 0.823 1.00 0.00 C ATOM 139 CD1 LEU A 9 -3.033 6.756 1.807 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.834 5.117 1.232 1.00 0.00 C ATOM 0 H LEU A 9 -3.487 3.795 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.607 6.133 -2.540 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.338 7.319 -0.559 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.549 6.125 -0.984 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.750 4.875 0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.000 6.336 2.812 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.041 7.114 1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.738 7.587 1.784 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.772 4.722 2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.585 5.906 1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.115 4.317 0.547 1.00 0.00 H new HETATM 152 N DBB A 10 -0.690 4.727 -0.304 1.00 0.00 N HETATM 153 CA DBB A 10 0.656 4.744 0.259 1.00 0.00 C HETATM 154 C DBB A 10 0.775 3.793 1.451 1.00 0.00 C HETATM 155 O DBB A 10 0.523 2.593 1.336 1.00 0.00 O HETATM 156 CB DBB A 10 1.688 4.409 -0.829 1.00 0.00 C HETATM 157 CG DBB A 10 3.049 5.028 -0.564 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.953 6.113 -0.521 1.00 0.00 H new HETATM 0 HG2 DBB A 10 3.437 4.660 0.386 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.735 4.756 -1.366 1.00 0.00 H new HETATM 0 HB2 DBB A 10 1.318 4.757 -1.793 1.00 0.00 H new HETATM 0 HA DBB A 10 0.860 5.748 0.630 1.00 0.00 H new HETATM 0 H DBB A 10 -1.406 4.127 0.105 1.00 0.00 H new ATOM 164 N LYS A 11 1.162 4.347 2.597 1.00 0.00 N ATOM 165 CA LYS A 11 1.326 3.565 3.820 1.00 0.00 C ATOM 166 C LYS A 11 0.029 2.865 4.226 1.00 0.00 C ATOM 167 O LYS A 11 0.045 1.946 5.044 1.00 0.00 O ATOM 168 CB LYS A 11 1.804 4.464 4.961 1.00 0.00 C ATOM 169 CG LYS A 11 3.260 4.881 4.837 1.00 0.00 C ATOM 170 CD LYS A 11 3.466 6.327 5.259 1.00 0.00 C ATOM 171 CE LYS A 11 4.485 7.029 4.375 1.00 0.00 C ATOM 172 NZ LYS A 11 3.843 8.020 3.467 1.00 0.00 N ATOM 0 H LYS A 11 1.369 5.340 2.705 1.00 0.00 H new ATOM 0 HA LYS A 11 2.074 2.798 3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.180 5.357 4.994 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.664 3.942 5.907 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.879 4.230 5.454 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.590 4.752 3.806 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.516 6.859 5.213 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.799 6.360 6.296 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.222 7.533 5.000 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.023 6.289 3.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.571 8.477 2.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.158 7.535 2.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.351 8.741 4.032 1.00 0.00 H new ATOM 186 N ASP A 12 -1.092 3.302 3.659 1.00 0.00 N ATOM 187 CA ASP A 12 -2.387 2.711 3.977 1.00 0.00 C ATOM 188 C ASP A 12 -2.696 1.517 3.073 1.00 0.00 C ATOM 189 O ASP A 12 -3.860 1.201 2.826 1.00 0.00 O ATOM 190 CB ASP A 12 -3.492 3.761 3.848 1.00 0.00 C ATOM 191 CG ASP A 12 -3.773 4.466 5.160 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.952 5.316 5.564 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.813 4.169 5.783 1.00 0.00 O ATOM 0 H ASP A 12 -1.129 4.061 2.979 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.345 2.353 5.006 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.205 4.497 3.097 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.405 3.283 3.493 1.00 0.00 H new ATOM 198 N CYS A 13 -1.650 0.854 2.585 1.00 0.00 N ATOM 199 CA CYS A 13 -1.819 -0.305 1.715 1.00 0.00 C ATOM 200 C CYS A 13 -0.969 -1.480 2.198 1.00 0.00 C ATOM 201 O CYS A 13 0.014 -1.853 1.556 1.00 0.00 O ATOM 202 CB CYS A 13 -1.442 0.054 0.277 1.00 0.00 C ATOM 203 SG CYS A 13 -2.339 1.493 -0.389 1.00 0.00 S ATOM 0 H CYS A 13 -0.679 1.100 2.777 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.867 -0.602 1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.371 0.254 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.632 -0.807 -0.363 1.00 0.00 H new ATOM 208 N PRO A 14 -1.336 -2.082 3.344 1.00 0.00 N ATOM 209 CA PRO A 14 -0.601 -3.216 3.913 1.00 0.00 C ATOM 210 C PRO A 14 -0.717 -4.476 3.059 1.00 0.00 C ATOM 211 O PRO A 14 0.070 -5.412 3.207 1.00 0.00 O ATOM 212 CB PRO A 14 -1.263 -3.440 5.282 1.00 0.00 C ATOM 213 CG PRO A 14 -2.092 -2.223 5.530 1.00 0.00 C ATOM 214 CD PRO A 14 -2.485 -1.707 4.177 1.00 0.00 C ATOM 0 HA PRO A 14 0.467 -3.006 3.973 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.879 -4.340 5.277 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.514 -3.570 6.063 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.972 -2.465 6.126 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.528 -1.473 6.085 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.409 -2.163 3.822 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.645 -0.629 4.185 1.00 0.00 H new ATOM 222 N ASN A 15 -1.702 -4.494 2.170 1.00 0.00 N ATOM 223 CA ASN A 15 -1.922 -5.642 1.295 1.00 0.00 C ATOM 224 C ASN A 15 -3.109 -5.402 0.365 1.00 0.00 C ATOM 225 O ASN A 15 -3.095 -5.819 -0.794 1.00 0.00 O ATOM 226 CB ASN A 15 -2.160 -6.905 2.123 1.00 0.00 C ATOM 227 CG ASN A 15 -1.585 -8.146 1.467 1.00 0.00 C ATOM 228 OD1 ASN A 15 -1.286 -8.148 0.272 1.00 0.00 O ATOM 229 ND2 ASN A 15 -1.428 -9.209 2.246 1.00 0.00 N ATOM 0 H ASN A 15 -2.362 -3.728 2.035 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.027 -5.776 0.687 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.713 -6.779 3.109 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.231 -7.041 2.274 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.046 -10.072 1.860 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.689 -9.163 3.231 1.00 0.00 H new ATOM 236 N VAL A 16 -4.135 -4.731 0.882 1.00 0.00 N ATOM 237 CA VAL A 16 -5.332 -4.436 0.101 1.00 0.00 C ATOM 238 C VAL A 16 -6.152 -5.698 -0.147 1.00 0.00 C ATOM 239 O VAL A 16 -5.637 -6.812 -0.061 1.00 0.00 O ATOM 240 CB VAL A 16 -4.983 -3.789 -1.253 1.00 0.00 C ATOM 241 CG1 VAL A 16 -6.239 -3.268 -1.936 1.00 0.00 C ATOM 242 CG2 VAL A 16 -3.967 -2.672 -1.066 1.00 0.00 C ATOM 0 H VAL A 16 -4.161 -4.381 1.840 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.921 -3.731 0.687 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.538 -4.550 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.973 -2.815 -2.891 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.930 -4.094 -2.107 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.716 -2.522 -1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.733 -2.227 -2.033 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.382 -1.909 -0.407 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.057 -3.078 -0.624 1.00 0.00 H new ATOM 252 N ILE A 17 -7.433 -5.514 -0.452 1.00 0.00 N ATOM 253 CA ILE A 17 -8.328 -6.637 -0.710 1.00 0.00 C ATOM 254 C ILE A 17 -8.910 -6.553 -2.121 1.00 0.00 C ATOM 255 O ILE A 17 -8.361 -5.869 -2.985 1.00 0.00 O ATOM 256 CB ILE A 17 -9.484 -6.695 0.321 1.00 0.00 C ATOM 257 CG1 ILE A 17 -9.158 -5.848 1.557 1.00 0.00 C ATOM 258 CG2 ILE A 17 -9.763 -8.136 0.724 1.00 0.00 C ATOM 259 CD1 ILE A 17 -9.520 -4.387 1.400 1.00 0.00 C ATOM 0 H ILE A 17 -7.875 -4.598 -0.527 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.735 -7.547 -0.616 1.00 0.00 H new ATOM 0 HB ILE A 17 -10.378 -6.283 -0.147 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.689 -6.255 2.417 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.093 -5.929 1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -10.577 -8.160 1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.044 -8.712 -0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.868 -8.569 1.170 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.262 -3.848 2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.969 -3.964 0.560 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -10.590 -4.295 1.215 1.00 0.00 H new ATOM 271 N SER A 18 -10.019 -7.254 -2.351 1.00 0.00 N ATOM 272 CA SER A 18 -10.671 -7.258 -3.657 1.00 0.00 C ATOM 273 C SER A 18 -9.775 -7.901 -4.713 1.00 0.00 C ATOM 274 O SER A 18 -9.921 -9.083 -5.025 1.00 0.00 O ATOM 275 CB SER A 18 -11.045 -5.832 -4.076 1.00 0.00 C ATOM 276 OG SER A 18 -12.080 -5.316 -3.256 1.00 0.00 O ATOM 0 H SER A 18 -10.485 -7.827 -1.648 1.00 0.00 H new ATOM 0 HA SER A 18 -11.583 -7.850 -3.576 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.168 -5.188 -4.009 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.365 -5.828 -5.118 1.00 0.00 H new ATOM 0 HG SER A 18 -12.300 -4.405 -3.542 1.00 0.00 H new ATOM 282 N SER A 19 -8.846 -7.121 -5.258 1.00 0.00 N ATOM 283 CA SER A 19 -7.929 -7.623 -6.275 1.00 0.00 C ATOM 284 C SER A 19 -6.957 -6.536 -6.716 1.00 0.00 C ATOM 285 O SER A 19 -7.106 -5.949 -7.789 1.00 0.00 O ATOM 286 CB SER A 19 -8.703 -8.148 -7.482 1.00 0.00 C ATOM 287 OG SER A 19 -9.627 -7.184 -7.957 1.00 0.00 O ATOM 0 H SER A 19 -8.709 -6.141 -5.013 1.00 0.00 H new ATOM 0 HA SER A 19 -7.358 -8.442 -5.836 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.006 -8.411 -8.278 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.233 -9.060 -7.209 1.00 0.00 H new ATOM 0 HG SER A 19 -9.158 -6.342 -8.137 1.00 0.00 H new ATOM 293 N ILE A 20 -5.958 -6.280 -5.882 1.00 0.00 N ATOM 294 CA ILE A 20 -4.950 -5.269 -6.172 1.00 0.00 C ATOM 295 C ILE A 20 -5.586 -3.887 -6.342 1.00 0.00 C ATOM 296 O ILE A 20 -6.741 -3.767 -6.752 1.00 0.00 O ATOM 297 CB ILE A 20 -4.121 -5.653 -7.428 1.00 0.00 C ATOM 298 CG1 ILE A 20 -2.645 -5.817 -7.052 1.00 0.00 C ATOM 299 CG2 ILE A 20 -4.273 -4.632 -8.549 1.00 0.00 C ATOM 300 CD1 ILE A 20 -1.741 -6.083 -8.238 1.00 0.00 C ATOM 0 H ILE A 20 -5.824 -6.762 -4.993 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.272 -5.224 -5.320 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.507 -6.602 -7.801 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.306 -4.914 -6.543 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.549 -6.638 -6.342 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.676 -4.942 -9.407 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.321 -4.566 -8.841 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.931 -3.657 -8.202 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.712 -6.188 -7.895 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.053 -7.002 -8.735 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.807 -5.251 -8.939 1.00 0.00 H new ATOM 312 N CYS A 21 -4.824 -2.850 -6.010 1.00 0.00 N ATOM 313 CA CYS A 21 -5.304 -1.476 -6.109 1.00 0.00 C ATOM 314 C CYS A 21 -5.887 -1.177 -7.487 1.00 0.00 C ATOM 315 O CYS A 21 -6.955 -0.576 -7.603 1.00 0.00 O ATOM 316 CB CYS A 21 -4.179 -0.486 -5.776 1.00 0.00 C ATOM 317 SG CYS A 21 -2.894 -0.309 -7.062 1.00 0.00 S ATOM 0 H CYS A 21 -3.867 -2.936 -5.668 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.106 -1.357 -5.380 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.621 0.493 -5.590 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.701 -0.802 -4.849 1.00 0.00 H new ATOM 322 N ALA A 22 -5.182 -1.600 -8.525 1.00 0.00 N ATOM 323 CA ALA A 22 -5.627 -1.380 -9.897 1.00 0.00 C ATOM 324 C ALA A 22 -4.629 -1.944 -10.905 1.00 0.00 C ATOM 325 O ALA A 22 -3.550 -1.388 -11.103 1.00 0.00 O ATOM 326 CB ALA A 22 -5.850 0.104 -10.152 1.00 0.00 C ATOM 0 H ALA A 22 -4.296 -2.099 -8.445 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.571 -1.909 -10.028 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.182 0.251 -11.180 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.611 0.480 -9.468 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.918 0.645 -9.991 1.00 0.00 H new ATOM 332 N GLY A 23 -5.004 -3.051 -11.543 1.00 0.00 N ATOM 333 CA GLY A 23 -4.141 -3.676 -12.531 1.00 0.00 C ATOM 334 C GLY A 23 -2.705 -3.816 -12.061 1.00 0.00 C ATOM 335 O GLY A 23 -2.446 -4.338 -10.978 1.00 0.00 O ATOM 0 H GLY A 23 -5.893 -3.527 -11.392 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.535 -4.662 -12.777 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.162 -3.087 -13.448 1.00 0.00 H new ATOM 339 N THR A 24 -1.774 -3.347 -12.882 1.00 0.00 N ATOM 340 CA THR A 24 -0.356 -3.419 -12.552 1.00 0.00 C ATOM 341 C THR A 24 0.428 -2.321 -13.264 1.00 0.00 C ATOM 342 O THR A 24 1.624 -2.466 -13.521 1.00 0.00 O ATOM 343 CB THR A 24 0.208 -4.792 -12.926 1.00 0.00 C ATOM 344 OG1 THR A 24 1.609 -4.832 -12.718 1.00 0.00 O ATOM 345 CG2 THR A 24 -0.053 -5.175 -14.367 1.00 0.00 C ATOM 0 H THR A 24 -1.975 -2.912 -13.782 1.00 0.00 H new ATOM 0 HA THR A 24 -0.252 -3.272 -11.477 1.00 0.00 H new ATOM 0 HB THR A 24 -0.308 -5.502 -12.280 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.039 -4.131 -13.251 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.373 -6.159 -14.565 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.128 -5.202 -14.547 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.407 -4.441 -15.028 1.00 0.00 H new ATOM 353 N ILE A 25 -0.250 -1.221 -13.575 1.00 0.00 N ATOM 354 CA ILE A 25 0.386 -0.097 -14.252 1.00 0.00 C ATOM 355 C ILE A 25 0.544 1.091 -13.309 1.00 0.00 C ATOM 356 O ILE A 25 -0.353 1.392 -12.523 1.00 0.00 O ATOM 357 CB ILE A 25 -0.416 0.346 -15.492 1.00 0.00 C ATOM 358 CG1 ILE A 25 -1.832 0.772 -15.091 1.00 0.00 C ATOM 359 CG2 ILE A 25 -0.464 -0.774 -16.520 1.00 0.00 C ATOM 360 CD1 ILE A 25 -2.082 2.256 -15.250 1.00 0.00 C ATOM 0 H ILE A 25 -1.240 -1.084 -13.369 1.00 0.00 H new ATOM 0 HA ILE A 25 1.370 -0.438 -14.573 1.00 0.00 H new ATOM 0 HB ILE A 25 0.085 1.204 -15.941 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.553 0.223 -15.696 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.007 0.491 -14.053 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.034 -0.446 -17.389 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.550 -1.030 -16.826 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -0.943 -1.650 -16.082 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.104 2.487 -14.948 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.384 2.812 -14.624 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.939 2.539 -16.293 1.00 0.00 H new ATOM 372 N ILE A 26 1.692 1.757 -13.390 1.00 0.00 N ATOM 373 CA ILE A 26 1.970 2.909 -12.540 1.00 0.00 C ATOM 374 C ILE A 26 2.171 2.482 -11.089 1.00 0.00 C ATOM 375 O ILE A 26 3.264 2.617 -10.538 1.00 0.00 O ATOM 376 CB ILE A 26 0.839 3.953 -12.604 1.00 0.00 C ATOM 377 CG1 ILE A 26 0.444 4.223 -14.057 1.00 0.00 C ATOM 378 CG2 ILE A 26 1.267 5.242 -11.917 1.00 0.00 C ATOM 379 CD1 ILE A 26 1.561 4.821 -14.886 1.00 0.00 C ATOM 0 H ILE A 26 2.445 1.518 -14.036 1.00 0.00 H new ATOM 0 HA ILE A 26 2.887 3.362 -12.917 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.030 3.556 -12.079 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.121 3.289 -14.517 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.411 4.899 -14.073 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.457 5.969 -11.971 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.502 5.037 -10.872 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.149 5.644 -12.415 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.210 4.986 -15.905 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.869 5.771 -14.450 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.409 4.137 -14.901 1.00 0.00 H new ATOM 391 N THR A 27 1.112 1.964 -10.477 1.00 0.00 N ATOM 392 CA THR A 27 1.174 1.514 -9.091 1.00 0.00 C ATOM 393 C THR A 27 1.467 0.019 -9.018 1.00 0.00 C ATOM 394 O THR A 27 1.393 -0.689 -10.023 1.00 0.00 O ATOM 395 CB THR A 27 -0.139 1.826 -8.369 1.00 0.00 C ATOM 396 OG1 THR A 27 -0.860 2.835 -9.052 1.00 0.00 O ATOM 397 CG2 THR A 27 0.059 2.290 -6.942 1.00 0.00 C ATOM 0 H THR A 27 0.200 1.845 -10.919 1.00 0.00 H new ATOM 0 HA THR A 27 1.985 2.050 -8.598 1.00 0.00 H new ATOM 0 HB THR A 27 -0.691 0.886 -8.356 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.697 3.019 -8.576 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.911 2.494 -6.488 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.569 1.512 -6.374 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.661 3.198 -6.935 1.00 0.00 H new ATOM 405 N ALA A 28 1.800 -0.455 -7.822 1.00 0.00 N ATOM 406 CA ALA A 28 2.104 -1.866 -7.613 1.00 0.00 C ATOM 407 C ALA A 28 1.164 -2.490 -6.586 1.00 0.00 C ATOM 408 O ALA A 28 0.966 -3.705 -6.570 1.00 0.00 O ATOM 409 CB ALA A 28 3.551 -2.034 -7.174 1.00 0.00 C ATOM 0 H ALA A 28 1.866 0.119 -6.981 1.00 0.00 H new ATOM 0 HA ALA A 28 1.958 -2.385 -8.560 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.764 -3.092 -7.022 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.213 -1.637 -7.944 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.714 -1.493 -6.242 1.00 0.00 H new ATOM 415 N CYS A 29 0.585 -1.651 -5.729 1.00 0.00 N ATOM 416 CA CYS A 29 -0.336 -2.113 -4.696 1.00 0.00 C ATOM 417 C CYS A 29 0.240 -3.301 -3.927 1.00 0.00 C ATOM 418 O CYS A 29 -0.503 -4.126 -3.394 1.00 0.00 O ATOM 419 CB CYS A 29 -1.699 -2.485 -5.292 1.00 0.00 C ATOM 420 SG CYS A 29 -1.913 -2.088 -7.062 1.00 0.00 S ATOM 0 H CYS A 29 0.740 -0.643 -5.731 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.476 -1.287 -3.999 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.857 -3.555 -5.155 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.477 -1.973 -4.725 1.00 0.00 H new ATOM 425 N LYS A 30 1.565 -3.379 -3.867 1.00 0.00 N ATOM 426 CA LYS A 30 2.236 -4.460 -3.157 1.00 0.00 C ATOM 427 C LYS A 30 2.910 -3.939 -1.894 1.00 0.00 C ATOM 428 O LYS A 30 2.962 -4.625 -0.873 1.00 0.00 O ATOM 429 CB LYS A 30 3.264 -5.138 -4.066 1.00 0.00 C ATOM 430 CG LYS A 30 3.123 -6.651 -4.117 1.00 0.00 C ATOM 431 CD LYS A 30 4.321 -7.302 -4.792 1.00 0.00 C ATOM 432 CE LYS A 30 3.963 -7.833 -6.172 1.00 0.00 C ATOM 433 NZ LYS A 30 4.833 -8.974 -6.570 1.00 0.00 N ATOM 0 H LYS A 30 2.195 -2.705 -4.302 1.00 0.00 H new ATOM 0 HA LYS A 30 1.486 -5.196 -2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.165 -4.738 -5.075 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.266 -4.886 -3.719 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.018 -7.042 -3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.213 -6.914 -4.656 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.130 -6.576 -4.879 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.690 -8.118 -4.171 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.921 -8.151 -6.179 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.057 -7.032 -6.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.557 -9.307 -7.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.826 -8.664 -6.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.725 -9.749 -5.885 1.00 0.00 H new ATOM 447 N ASN A 31 3.420 -2.717 -1.975 1.00 0.00 N ATOM 448 CA ASN A 31 4.090 -2.086 -0.844 1.00 0.00 C ATOM 449 C ASN A 31 4.146 -0.574 -1.028 1.00 0.00 C ATOM 450 O ASN A 31 4.028 -0.070 -2.146 1.00 0.00 O ATOM 451 CB ASN A 31 5.505 -2.642 -0.679 1.00 0.00 C ATOM 452 CG ASN A 31 5.515 -4.035 -0.081 1.00 0.00 C ATOM 453 OD1 ASN A 31 4.801 -4.316 0.880 1.00 0.00 O ATOM 454 ND2 ASN A 31 6.330 -4.916 -0.651 1.00 0.00 N ATOM 0 H ASN A 31 3.382 -2.140 -2.816 1.00 0.00 H new ATOM 0 HA ASN A 31 3.517 -2.309 0.056 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.999 -2.663 -1.650 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.083 -1.972 -0.042 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.381 -5.870 -0.293 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.905 -4.639 -1.447 1.00 0.00 H new ATOM 461 N CYS A 32 4.323 0.145 0.073 1.00 0.00 N ATOM 462 CA CYS A 32 4.393 1.601 0.029 1.00 0.00 C ATOM 463 C CYS A 32 5.461 2.131 0.981 1.00 0.00 C ATOM 464 O CYS A 32 6.248 3.005 0.621 1.00 0.00 O ATOM 465 CB CYS A 32 3.030 2.206 0.372 1.00 0.00 C ATOM 466 SG CYS A 32 2.023 2.631 -1.090 1.00 0.00 S ATOM 0 H CYS A 32 4.421 -0.255 1.006 1.00 0.00 H new ATOM 0 HA CYS A 32 4.668 1.896 -0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.475 1.501 0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.182 3.104 0.970 1.00 0.00 H new ATOM 471 N ALA A 33 5.485 1.593 2.197 1.00 0.00 N ATOM 472 CA ALA A 33 6.459 2.014 3.197 1.00 0.00 C ATOM 473 C ALA A 33 6.617 0.959 4.287 1.00 0.00 C ATOM 474 O ALA A 33 7.727 0.853 4.850 1.00 0.00 O ATOM 475 CB ALA A 33 6.050 3.347 3.803 1.00 0.00 C ATOM 476 OXT ALA A 33 5.629 0.249 4.569 1.00 0.00 O ATOM 0 H ALA A 33 4.842 0.866 2.512 1.00 0.00 H new ATOM 0 HA ALA A 33 7.423 2.134 2.703 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.786 3.649 4.548 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.996 4.102 3.019 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.074 3.247 4.277 1.00 0.00 H new TER 482 ALA A 33