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= -0.438 K(o=-0.44,f=-1.8!) USER MOD Single : A 18 SER OG : rot 121:sc= -0.399 USER MOD Single : A 19 SER OG : rot 92:sc= 0.0558 USER MOD Single : A 24 THR OG1 : rot 47:sc= 0.287 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= 0.899 K(o=0.9,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.752 0.072 -11.795 1.00 0.00 N ATOM 2 CA ALA A 1 -19.365 0.582 -11.948 1.00 0.00 C ATOM 3 C ALA A 1 -18.850 1.171 -10.639 1.00 0.00 C ATOM 4 O ALA A 1 -19.505 2.015 -10.027 1.00 0.00 O ATOM 5 CB ALA A 1 -19.306 1.625 -13.054 1.00 0.00 C ATOM 0 H1 ALA A 1 -21.078 -0.323 -12.700 1.00 0.00 H new ATOM 0 H2 ALA A 1 -20.771 -0.670 -11.066 1.00 0.00 H new ATOM 0 H3 ALA A 1 -21.379 0.852 -11.512 1.00 0.00 H new ATOM 0 HA ALA A 1 -18.724 -0.257 -12.218 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.284 1.990 -13.155 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.626 1.177 -13.994 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.966 2.456 -12.806 1.00 0.00 H new ATOM 13 N ASP A 2 -17.674 0.721 -10.215 1.00 0.00 N ATOM 14 CA ASP A 2 -17.072 1.204 -8.979 1.00 0.00 C ATOM 15 C ASP A 2 -15.957 2.203 -9.271 1.00 0.00 C ATOM 16 O ASP A 2 -14.800 1.984 -8.911 1.00 0.00 O ATOM 17 CB ASP A 2 -16.526 0.032 -8.161 1.00 0.00 C ATOM 18 CG ASP A 2 -17.555 -0.536 -7.204 1.00 0.00 C ATOM 19 OD1 ASP A 2 -18.048 0.223 -6.343 1.00 0.00 O ATOM 20 OD2 ASP A 2 -17.870 -1.739 -7.317 1.00 0.00 O ATOM 0 H ASP A 2 -17.119 0.022 -10.710 1.00 0.00 H new ATOM 0 HA ASP A 2 -17.845 1.711 -8.401 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -16.190 -0.754 -8.837 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -15.653 0.362 -7.597 1.00 0.00 H new ATOM 25 N ARG A 3 -16.314 3.303 -9.928 1.00 0.00 N ATOM 26 CA ARG A 3 -15.344 4.338 -10.269 1.00 0.00 C ATOM 27 C ARG A 3 -15.289 5.411 -9.185 1.00 0.00 C ATOM 28 O ARG A 3 -15.368 6.605 -9.473 1.00 0.00 O ATOM 29 CB ARG A 3 -15.699 4.971 -11.617 1.00 0.00 C ATOM 30 CG ARG A 3 -14.594 5.841 -12.190 1.00 0.00 C ATOM 31 CD ARG A 3 -13.637 5.031 -13.050 1.00 0.00 C ATOM 32 NE ARG A 3 -12.548 5.850 -13.578 1.00 0.00 N ATOM 33 CZ ARG A 3 -11.758 5.477 -14.582 1.00 0.00 C ATOM 34 NH1 ARG A 3 -11.933 4.301 -15.171 1.00 0.00 N ATOM 35 NH2 ARG A 3 -10.791 6.283 -14.999 1.00 0.00 N ATOM 0 H ARG A 3 -17.267 3.500 -10.234 1.00 0.00 H new ATOM 0 HA ARG A 3 -14.361 3.873 -10.342 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -15.934 4.180 -12.330 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -16.600 5.573 -11.500 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -15.032 6.642 -12.786 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -14.043 6.314 -11.377 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -13.223 4.214 -12.460 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -14.186 4.581 -13.877 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.384 6.762 -13.152 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.676 3.678 -14.855 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.325 4.020 -15.940 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.653 7.189 -14.550 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.185 5.997 -15.768 1.00 0.00 H new ATOM 49 N GLY A 4 -15.154 4.975 -7.936 1.00 0.00 N ATOM 50 CA GLY A 4 -15.092 5.910 -6.829 1.00 0.00 C ATOM 51 C GLY A 4 -14.277 5.378 -5.666 1.00 0.00 C ATOM 52 O GLY A 4 -14.620 5.602 -4.504 1.00 0.00 O ATOM 0 H GLY A 4 -15.087 3.992 -7.672 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.658 6.848 -7.174 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.103 6.133 -6.488 1.00 0.00 H new ATOM 56 N TRP A 5 -13.196 4.671 -5.977 1.00 0.00 N ATOM 57 CA TRP A 5 -12.329 4.104 -4.950 1.00 0.00 C ATOM 58 C TRP A 5 -10.879 4.525 -5.172 1.00 0.00 C ATOM 59 O TRP A 5 -10.599 5.444 -5.942 1.00 0.00 O ATOM 60 CB TRP A 5 -12.442 2.577 -4.945 1.00 0.00 C ATOM 61 CG TRP A 5 -12.864 2.015 -3.620 1.00 0.00 C ATOM 62 CD1 TRP A 5 -12.220 2.160 -2.424 1.00 0.00 C ATOM 63 CD2 TRP A 5 -14.025 1.218 -3.356 1.00 0.00 C ATOM 64 NE1 TRP A 5 -12.907 1.501 -1.435 1.00 0.00 N ATOM 65 CE2 TRP A 5 -14.019 0.915 -1.981 1.00 0.00 C ATOM 66 CE3 TRP A 5 -15.067 0.731 -4.150 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -15.017 0.148 -1.385 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -16.057 -0.029 -3.555 1.00 0.00 C ATOM 69 CH2 TRP A 5 -16.026 -0.314 -2.185 1.00 0.00 C ATOM 0 H TRP A 5 -12.899 4.477 -6.933 1.00 0.00 H new ATOM 0 HA TRP A 5 -12.652 4.485 -3.981 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -13.159 2.271 -5.706 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -11.479 2.148 -5.223 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -11.304 2.713 -2.278 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -12.634 1.455 -0.453 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -15.098 0.944 -5.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -14.995 -0.074 -0.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -16.868 -0.409 -4.158 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -16.815 -0.911 -1.751 1.00 0.00 H new ATOM 80 N ILE A 6 -9.959 3.846 -4.493 1.00 0.00 N ATOM 81 CA ILE A 6 -8.538 4.147 -4.615 1.00 0.00 C ATOM 82 C ILE A 6 -7.692 3.007 -4.053 1.00 0.00 C ATOM 83 O ILE A 6 -7.905 2.563 -2.925 1.00 0.00 O ATOM 84 CB ILE A 6 -8.177 5.458 -3.886 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.707 5.812 -4.119 1.00 0.00 C ATOM 86 CG2 ILE A 6 -8.471 5.338 -2.397 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.428 6.354 -5.503 1.00 0.00 C ATOM 0 H ILE A 6 -10.174 3.082 -3.852 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.323 4.266 -5.677 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.792 6.261 -4.293 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.398 6.551 -3.379 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.097 4.923 -3.956 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.210 6.272 -1.898 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.531 5.132 -2.251 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.882 4.524 -1.974 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.367 6.583 -5.597 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.706 5.609 -6.248 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.011 7.261 -5.663 1.00 0.00 H new ATOM 99 N LYS A 7 -6.737 2.536 -4.847 1.00 0.00 N ATOM 100 CA LYS A 7 -5.865 1.445 -4.424 1.00 0.00 C ATOM 101 C LYS A 7 -4.401 1.872 -4.438 1.00 0.00 C ATOM 102 O LYS A 7 -3.868 2.270 -5.474 1.00 0.00 O ATOM 103 CB LYS A 7 -6.062 0.228 -5.328 1.00 0.00 C ATOM 104 CG LYS A 7 -5.917 0.538 -6.809 1.00 0.00 C ATOM 105 CD LYS A 7 -7.271 0.669 -7.486 1.00 0.00 C ATOM 106 CE LYS A 7 -7.126 0.984 -8.966 1.00 0.00 C ATOM 107 NZ LYS A 7 -6.937 -0.249 -9.780 1.00 0.00 N ATOM 0 H LYS A 7 -6.547 2.891 -5.784 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.133 1.179 -3.402 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.337 -0.539 -5.054 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.052 -0.191 -5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.355 1.464 -6.935 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.342 -0.252 -7.293 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.831 -0.258 -7.363 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.847 1.456 -7.000 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.012 1.516 -9.313 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.276 1.651 -9.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.842 0.008 -10.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.077 -0.743 -9.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.759 -0.874 -9.659 1.00 0.00 H new HETATM 121 N DBB A 8 -3.756 1.778 -3.280 1.00 0.00 N HETATM 122 CA DBB A 8 -2.350 2.144 -3.153 1.00 0.00 C HETATM 123 C DBB A 8 -2.197 3.632 -2.841 1.00 0.00 C HETATM 124 O DBB A 8 -1.363 4.316 -3.434 1.00 0.00 O HETATM 125 CB DBB A 8 -1.689 1.293 -2.071 1.00 0.00 C HETATM 126 CG DBB A 8 -0.227 1.621 -1.849 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.327 1.458 -2.774 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.130 2.664 -1.547 1.00 0.00 H new HETATM 0 HG1 DBB A 8 0.176 0.977 -1.067 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -1.779 0.241 -2.342 1.00 0.00 H new HETATM 0 HA DBB A 8 -1.853 1.953 -4.104 1.00 0.00 H new ATOM 133 N LEU A 9 -3.018 4.132 -1.921 1.00 0.00 N ATOM 134 CA LEU A 9 -2.983 5.545 -1.548 1.00 0.00 C ATOM 135 C LEU A 9 -1.717 5.911 -0.767 1.00 0.00 C ATOM 136 O LEU A 9 -1.473 7.088 -0.499 1.00 0.00 O ATOM 137 CB LEU A 9 -4.235 5.915 -0.739 1.00 0.00 C ATOM 138 CG LEU A 9 -4.245 5.484 0.735 1.00 0.00 C ATOM 139 CD1 LEU A 9 -3.777 4.045 0.888 1.00 0.00 C ATOM 140 CD2 LEU A 9 -3.388 6.421 1.575 1.00 0.00 C ATOM 0 H LEU A 9 -3.715 3.581 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.968 6.121 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.361 6.997 -0.780 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.102 5.474 -1.230 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.272 5.543 1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.794 3.767 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.440 3.385 0.328 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.761 3.950 0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.409 6.098 2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.361 6.401 1.209 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.780 7.436 1.502 1.00 0.00 H new HETATM 152 N DBB A 10 -0.915 4.915 -0.399 1.00 0.00 N HETATM 153 CA DBB A 10 0.311 5.170 0.351 1.00 0.00 C HETATM 154 C DBB A 10 0.672 3.986 1.240 1.00 0.00 C HETATM 155 O DBB A 10 0.467 2.830 0.870 1.00 0.00 O HETATM 156 CB DBB A 10 1.466 5.499 -0.601 1.00 0.00 C HETATM 157 CG DBB A 10 2.726 5.940 0.122 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.515 6.835 0.707 1.00 0.00 H new HETATM 0 HG2 DBB A 10 3.062 5.144 0.786 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.506 6.158 -0.607 1.00 0.00 H new HETATM 0 HB2 DBB A 10 1.152 6.287 -1.285 1.00 0.00 H new HETATM 0 HA DBB A 10 0.135 6.031 0.996 1.00 0.00 H new HETATM 0 H DBB A 10 -1.408 4.029 -0.285 1.00 0.00 H new ATOM 164 N LYS A 11 1.213 4.287 2.419 1.00 0.00 N ATOM 165 CA LYS A 11 1.607 3.254 3.372 1.00 0.00 C ATOM 166 C LYS A 11 0.389 2.617 4.039 1.00 0.00 C ATOM 167 O LYS A 11 0.513 1.629 4.763 1.00 0.00 O ATOM 168 CB LYS A 11 2.532 3.845 4.437 1.00 0.00 C ATOM 169 CG LYS A 11 3.721 4.597 3.859 1.00 0.00 C ATOM 170 CD LYS A 11 3.825 6.003 4.428 1.00 0.00 C ATOM 171 CE LYS A 11 4.655 6.028 5.701 1.00 0.00 C ATOM 172 NZ LYS A 11 5.546 7.219 5.759 1.00 0.00 N ATOM 0 H LYS A 11 1.388 5.240 2.737 1.00 0.00 H new ATOM 0 HA LYS A 11 2.137 2.477 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.958 4.521 5.071 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.897 3.041 5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.638 4.048 4.073 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.627 4.649 2.774 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.274 6.664 3.687 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.826 6.388 4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.992 6.028 6.567 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.257 5.121 5.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.095 7.199 6.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.196 7.206 4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.971 8.085 5.729 1.00 0.00 H new ATOM 186 N ASP A 12 -0.790 3.183 3.788 1.00 0.00 N ATOM 187 CA ASP A 12 -2.029 2.667 4.361 1.00 0.00 C ATOM 188 C ASP A 12 -2.631 1.572 3.481 1.00 0.00 C ATOM 189 O ASP A 12 -3.846 1.375 3.471 1.00 0.00 O ATOM 190 CB ASP A 12 -3.038 3.802 4.552 1.00 0.00 C ATOM 191 CG ASP A 12 -3.235 4.161 6.012 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.442 4.971 6.537 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.184 3.634 6.631 1.00 0.00 O ATOM 0 H ASP A 12 -0.912 4.000 3.190 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.794 2.231 5.332 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.698 4.682 4.007 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.995 3.510 4.120 1.00 0.00 H new ATOM 198 N CYS A 13 -1.776 0.870 2.737 1.00 0.00 N ATOM 199 CA CYS A 13 -2.224 -0.199 1.851 1.00 0.00 C ATOM 200 C CYS A 13 -1.754 -1.565 2.353 1.00 0.00 C ATOM 201 O CYS A 13 -0.694 -2.046 1.955 1.00 0.00 O ATOM 202 CB CYS A 13 -1.689 0.033 0.436 1.00 0.00 C ATOM 203 SG CYS A 13 -2.395 1.488 -0.404 1.00 0.00 S ATOM 0 H CYS A 13 -0.768 1.025 2.732 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.314 -0.189 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.606 0.146 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.891 -0.853 -0.166 1.00 0.00 H new ATOM 208 N PRO A 14 -2.537 -2.211 3.234 1.00 0.00 N ATOM 209 CA PRO A 14 -2.197 -3.525 3.783 1.00 0.00 C ATOM 210 C PRO A 14 -2.403 -4.648 2.769 1.00 0.00 C ATOM 211 O PRO A 14 -2.047 -5.799 3.024 1.00 0.00 O ATOM 212 CB PRO A 14 -3.164 -3.696 4.968 1.00 0.00 C ATOM 213 CG PRO A 14 -3.878 -2.390 5.109 1.00 0.00 C ATOM 214 CD PRO A 14 -3.813 -1.726 3.766 1.00 0.00 C ATOM 0 HA PRO A 14 -1.146 -3.579 4.067 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.868 -4.508 4.783 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.623 -3.945 5.881 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.912 -2.544 5.417 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.407 -1.770 5.872 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.652 -2.011 3.131 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.831 -0.639 3.849 1.00 0.00 H new ATOM 222 N ASN A 15 -2.981 -4.310 1.619 1.00 0.00 N ATOM 223 CA ASN A 15 -3.237 -5.288 0.573 1.00 0.00 C ATOM 224 C ASN A 15 -2.060 -5.348 -0.407 1.00 0.00 C ATOM 225 O ASN A 15 -0.903 -5.252 0.002 1.00 0.00 O ATOM 226 CB ASN A 15 -4.544 -4.942 -0.148 1.00 0.00 C ATOM 227 CG ASN A 15 -5.271 -6.173 -0.651 1.00 0.00 C ATOM 228 OD1 ASN A 15 -5.195 -7.244 -0.048 1.00 0.00 O ATOM 229 ND2 ASN A 15 -5.981 -6.027 -1.764 1.00 0.00 N ATOM 0 H ASN A 15 -3.281 -3.362 1.391 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.341 -6.276 1.022 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.195 -4.391 0.531 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.328 -4.282 -0.988 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.491 -6.821 -2.151 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.016 -5.121 -2.231 1.00 0.00 H new ATOM 236 N VAL A 16 -2.353 -5.510 -1.696 1.00 0.00 N ATOM 237 CA VAL A 16 -1.310 -5.585 -2.711 1.00 0.00 C ATOM 238 C VAL A 16 -0.462 -6.841 -2.527 1.00 0.00 C ATOM 239 O VAL A 16 0.742 -6.832 -2.781 1.00 0.00 O ATOM 240 CB VAL A 16 -0.393 -4.347 -2.675 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.531 -4.329 -3.885 1.00 0.00 C ATOM 242 CG2 VAL A 16 -1.219 -3.072 -2.607 1.00 0.00 C ATOM 0 H VAL A 16 -3.303 -5.591 -2.059 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.811 -5.622 -3.679 1.00 0.00 H new ATOM 0 HB VAL A 16 0.223 -4.401 -1.778 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.170 -3.447 -3.841 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.150 -5.226 -3.884 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.065 -4.300 -4.797 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.554 -2.209 -2.582 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -1.863 -3.009 -3.484 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.832 -3.083 -1.706 1.00 0.00 H new ATOM 252 N ILE A 17 -1.102 -7.917 -2.083 1.00 0.00 N ATOM 253 CA ILE A 17 -0.412 -9.183 -1.864 1.00 0.00 C ATOM 254 C ILE A 17 -0.418 -10.049 -3.122 1.00 0.00 C ATOM 255 O ILE A 17 -0.060 -11.227 -3.076 1.00 0.00 O ATOM 256 CB ILE A 17 -1.049 -9.977 -0.707 1.00 0.00 C ATOM 257 CG1 ILE A 17 -1.239 -9.079 0.517 1.00 0.00 C ATOM 258 CG2 ILE A 17 -0.193 -11.184 -0.357 1.00 0.00 C ATOM 259 CD1 ILE A 17 -2.197 -9.648 1.542 1.00 0.00 C ATOM 0 H ILE A 17 -2.099 -7.938 -1.867 1.00 0.00 H new ATOM 0 HA ILE A 17 0.618 -8.935 -1.606 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.028 -10.331 -1.028 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.271 -8.913 0.989 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.605 -8.106 0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.657 -11.734 0.462 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.107 -11.834 -1.228 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.799 -10.851 -0.054 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.283 -8.959 2.382 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.177 -9.788 1.086 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.822 -10.608 1.897 1.00 0.00 H new ATOM 271 N SER A 18 -0.824 -9.465 -4.245 1.00 0.00 N ATOM 272 CA SER A 18 -0.873 -10.191 -5.508 1.00 0.00 C ATOM 273 C SER A 18 0.516 -10.292 -6.131 1.00 0.00 C ATOM 274 O SER A 18 1.518 -9.970 -5.491 1.00 0.00 O ATOM 275 CB SER A 18 -1.832 -9.502 -6.479 1.00 0.00 C ATOM 276 OG SER A 18 -1.294 -8.278 -6.945 1.00 0.00 O ATOM 0 H SER A 18 -1.123 -8.492 -4.306 1.00 0.00 H new ATOM 0 HA SER A 18 -1.235 -11.199 -5.306 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.033 -10.160 -7.325 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.786 -9.319 -5.984 1.00 0.00 H new ATOM 0 HG SER A 18 -1.218 -8.305 -7.922 1.00 0.00 H new ATOM 282 N SER A 19 0.568 -10.739 -7.380 1.00 0.00 N ATOM 283 CA SER A 19 1.836 -10.882 -8.087 1.00 0.00 C ATOM 284 C SER A 19 2.545 -9.539 -8.208 1.00 0.00 C ATOM 285 O SER A 19 3.773 -9.465 -8.146 1.00 0.00 O ATOM 286 CB SER A 19 1.604 -11.476 -9.478 1.00 0.00 C ATOM 287 OG SER A 19 0.422 -12.257 -9.509 1.00 0.00 O ATOM 0 H SER A 19 -0.252 -11.009 -7.924 1.00 0.00 H new ATOM 0 HA SER A 19 2.470 -11.557 -7.512 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.533 -10.673 -10.212 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.458 -12.092 -9.761 1.00 0.00 H new ATOM 0 HG SER A 19 -0.333 -11.696 -9.783 1.00 0.00 H new ATOM 293 N ILE A 20 1.764 -8.479 -8.384 1.00 0.00 N ATOM 294 CA ILE A 20 2.311 -7.137 -8.516 1.00 0.00 C ATOM 295 C ILE A 20 1.285 -6.092 -8.091 1.00 0.00 C ATOM 296 O ILE A 20 0.087 -6.366 -8.032 1.00 0.00 O ATOM 297 CB ILE A 20 2.761 -6.850 -9.966 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.799 -7.879 -10.412 1.00 0.00 C ATOM 299 CG2 ILE A 20 3.325 -5.440 -10.092 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.331 -7.638 -11.809 1.00 0.00 C ATOM 0 H ILE A 20 0.747 -8.525 -8.438 1.00 0.00 H new ATOM 0 HA ILE A 20 3.181 -7.078 -7.862 1.00 0.00 H new ATOM 0 HB ILE A 20 1.889 -6.926 -10.615 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.632 -7.871 -9.709 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.355 -8.873 -10.368 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.635 -5.263 -11.122 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.560 -4.716 -9.813 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.185 -5.332 -9.431 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.063 -8.407 -12.057 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.508 -7.676 -12.523 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.805 -6.658 -11.854 1.00 0.00 H new ATOM 312 N CYS A 21 1.778 -4.893 -7.799 1.00 0.00 N ATOM 313 CA CYS A 21 0.935 -3.772 -7.376 1.00 0.00 C ATOM 314 C CYS A 21 -0.389 -3.752 -8.137 1.00 0.00 C ATOM 315 O CYS A 21 -1.428 -3.384 -7.591 1.00 0.00 O ATOM 316 CB CYS A 21 1.668 -2.445 -7.599 1.00 0.00 C ATOM 317 SG CYS A 21 2.570 -1.815 -6.144 1.00 0.00 S ATOM 0 H CYS A 21 2.772 -4.667 -7.848 1.00 0.00 H new ATOM 0 HA CYS A 21 0.722 -3.902 -6.315 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.374 -2.570 -8.420 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.943 -1.694 -7.913 1.00 0.00 H new ATOM 322 N ALA A 22 -0.333 -4.148 -9.401 1.00 0.00 N ATOM 323 CA ALA A 22 -1.517 -4.179 -10.252 1.00 0.00 C ATOM 324 C ALA A 22 -2.061 -2.775 -10.489 1.00 0.00 C ATOM 325 O ALA A 22 -2.966 -2.322 -9.789 1.00 0.00 O ATOM 326 CB ALA A 22 -2.590 -5.064 -9.634 1.00 0.00 C ATOM 0 H ALA A 22 0.524 -4.454 -9.863 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.228 -4.596 -11.217 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.468 -5.077 -10.280 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.206 -6.078 -9.523 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.866 -4.671 -8.655 1.00 0.00 H new ATOM 332 N GLY A 23 -1.504 -2.091 -11.484 1.00 0.00 N ATOM 333 CA GLY A 23 -1.948 -0.744 -11.797 1.00 0.00 C ATOM 334 C GLY A 23 -0.809 0.154 -12.237 1.00 0.00 C ATOM 335 O GLY A 23 -0.065 0.676 -11.407 1.00 0.00 O ATOM 0 H GLY A 23 -0.754 -2.445 -12.078 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.699 -0.786 -12.586 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.430 -0.311 -10.921 1.00 0.00 H new ATOM 339 N THR A 24 -0.674 0.336 -13.549 1.00 0.00 N ATOM 340 CA THR A 24 0.383 1.178 -14.105 1.00 0.00 C ATOM 341 C THR A 24 1.745 0.820 -13.514 1.00 0.00 C ATOM 342 O THR A 24 2.631 1.667 -13.414 1.00 0.00 O ATOM 343 CB THR A 24 0.077 2.656 -13.849 1.00 0.00 C ATOM 344 OG1 THR A 24 -0.460 2.842 -12.551 1.00 0.00 O ATOM 345 CG2 THR A 24 -0.905 3.244 -14.839 1.00 0.00 C ATOM 0 H THR A 24 -1.284 -0.089 -14.247 1.00 0.00 H new ATOM 0 HA THR A 24 0.419 1.000 -15.180 1.00 0.00 H new ATOM 0 HB THR A 24 1.032 3.170 -13.958 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.083 2.352 -11.899 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.078 4.293 -14.601 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.498 3.163 -15.847 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.848 2.700 -14.784 1.00 0.00 H new ATOM 353 N ILE A 25 1.901 -0.441 -13.122 1.00 0.00 N ATOM 354 CA ILE A 25 3.152 -0.914 -12.539 1.00 0.00 C ATOM 355 C ILE A 25 4.337 -0.625 -13.458 1.00 0.00 C ATOM 356 O ILE A 25 4.158 -0.274 -14.625 1.00 0.00 O ATOM 357 CB ILE A 25 3.100 -2.427 -12.230 1.00 0.00 C ATOM 358 CG1 ILE A 25 3.089 -3.252 -13.524 1.00 0.00 C ATOM 359 CG2 ILE A 25 1.882 -2.751 -11.378 1.00 0.00 C ATOM 360 CD1 ILE A 25 1.821 -3.100 -14.336 1.00 0.00 C ATOM 0 H ILE A 25 1.176 -1.154 -13.198 1.00 0.00 H new ATOM 0 HA ILE A 25 3.286 -0.370 -11.604 1.00 0.00 H new ATOM 0 HB ILE A 25 3.997 -2.692 -11.670 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.940 -2.958 -14.138 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.225 -4.304 -13.274 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.859 -3.820 -11.168 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.937 -2.198 -10.440 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.977 -2.467 -11.914 1.00 0.00 H new ATOM 0 HD11 ILE A 25 1.889 -3.713 -15.235 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.967 -3.422 -13.741 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.693 -2.055 -14.618 1.00 0.00 H new ATOM 372 N ILE A 26 5.546 -0.776 -12.927 1.00 0.00 N ATOM 373 CA ILE A 26 6.756 -0.533 -13.703 1.00 0.00 C ATOM 374 C ILE A 26 7.481 -1.836 -14.017 1.00 0.00 C ATOM 375 O ILE A 26 8.044 -1.999 -15.100 1.00 0.00 O ATOM 376 CB ILE A 26 7.724 0.419 -12.969 1.00 0.00 C ATOM 377 CG1 ILE A 26 7.812 0.061 -11.485 1.00 0.00 C ATOM 378 CG2 ILE A 26 7.280 1.863 -13.145 1.00 0.00 C ATOM 379 CD1 ILE A 26 9.124 0.461 -10.844 1.00 0.00 C ATOM 0 H ILE A 26 5.713 -1.065 -11.963 1.00 0.00 H new ATOM 0 HA ILE A 26 6.439 -0.063 -14.634 1.00 0.00 H new ATOM 0 HB ILE A 26 8.716 0.306 -13.406 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.994 0.547 -10.953 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.673 -1.014 -11.370 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.972 2.523 -12.622 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.271 2.114 -14.206 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.278 1.988 -12.734 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.116 0.177 -9.792 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.946 -0.045 -11.351 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.256 1.540 -10.927 1.00 0.00 H new ATOM 391 N THR A 27 7.462 -2.763 -13.064 1.00 0.00 N ATOM 392 CA THR A 27 8.116 -4.055 -13.237 1.00 0.00 C ATOM 393 C THR A 27 8.012 -4.897 -11.968 1.00 0.00 C ATOM 394 O THR A 27 7.608 -6.058 -12.014 1.00 0.00 O ATOM 395 CB THR A 27 9.587 -3.868 -13.614 1.00 0.00 C ATOM 396 OG1 THR A 27 10.258 -5.115 -13.652 1.00 0.00 O ATOM 397 CG2 THR A 27 10.344 -2.970 -12.661 1.00 0.00 C ATOM 0 H THR A 27 7.000 -2.643 -12.163 1.00 0.00 H new ATOM 0 HA THR A 27 7.605 -4.579 -14.045 1.00 0.00 H new ATOM 0 HB THR A 27 9.572 -3.395 -14.596 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.197 -4.974 -13.896 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.380 -2.882 -12.989 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.883 -1.983 -12.648 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.316 -3.397 -11.659 1.00 0.00 H new ATOM 405 N ALA A 28 8.384 -4.306 -10.837 1.00 0.00 N ATOM 406 CA ALA A 28 8.338 -5.005 -9.559 1.00 0.00 C ATOM 407 C ALA A 28 7.434 -4.292 -8.554 1.00 0.00 C ATOM 408 O ALA A 28 7.362 -4.684 -7.390 1.00 0.00 O ATOM 409 CB ALA A 28 9.743 -5.155 -8.995 1.00 0.00 C ATOM 0 H ALA A 28 8.721 -3.345 -10.780 1.00 0.00 H new ATOM 0 HA ALA A 28 7.914 -5.994 -9.736 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.698 -5.679 -8.040 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.356 -5.725 -9.693 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.183 -4.169 -8.848 1.00 0.00 H new ATOM 415 N CYS A 29 6.746 -3.244 -9.002 1.00 0.00 N ATOM 416 CA CYS A 29 5.856 -2.492 -8.125 1.00 0.00 C ATOM 417 C CYS A 29 6.646 -1.865 -6.978 1.00 0.00 C ATOM 418 O CYS A 29 6.998 -2.538 -6.008 1.00 0.00 O ATOM 419 CB CYS A 29 4.741 -3.417 -7.606 1.00 0.00 C ATOM 420 SG CYS A 29 4.147 -3.076 -5.910 1.00 0.00 S ATOM 0 H CYS A 29 6.788 -2.899 -9.961 1.00 0.00 H new ATOM 0 HA CYS A 29 5.393 -1.680 -8.685 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.893 -3.350 -8.288 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.101 -4.445 -7.645 1.00 0.00 H new ATOM 425 N LYS A 30 6.930 -0.573 -7.105 1.00 0.00 N ATOM 426 CA LYS A 30 7.688 0.153 -6.091 1.00 0.00 C ATOM 427 C LYS A 30 6.969 0.140 -4.744 1.00 0.00 C ATOM 428 O LYS A 30 7.600 0.262 -3.694 1.00 0.00 O ATOM 429 CB LYS A 30 7.926 1.595 -6.542 1.00 0.00 C ATOM 430 CG LYS A 30 9.353 2.074 -6.326 1.00 0.00 C ATOM 431 CD LYS A 30 9.393 3.531 -5.896 1.00 0.00 C ATOM 432 CE LYS A 30 10.735 3.892 -5.277 1.00 0.00 C ATOM 433 NZ LYS A 30 10.591 4.891 -4.183 1.00 0.00 N ATOM 0 H LYS A 30 6.646 -0.005 -7.903 1.00 0.00 H new ATOM 0 HA LYS A 30 8.648 -0.349 -5.967 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.679 1.681 -7.600 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.245 2.253 -6.001 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.834 1.457 -5.568 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.923 1.950 -7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.204 4.171 -6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.596 3.721 -5.177 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.208 2.991 -4.886 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.395 4.290 -6.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.528 5.110 -3.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.163 5.760 -4.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.982 4.502 -3.435 1.00 0.00 H new ATOM 447 N ASN A 31 5.649 -0.001 -4.779 1.00 0.00 N ATOM 448 CA ASN A 31 4.853 -0.023 -3.555 1.00 0.00 C ATOM 449 C ASN A 31 4.955 1.310 -2.822 1.00 0.00 C ATOM 450 O ASN A 31 5.648 2.224 -3.268 1.00 0.00 O ATOM 451 CB ASN A 31 5.314 -1.159 -2.640 1.00 0.00 C ATOM 452 CG ASN A 31 4.170 -1.769 -1.854 1.00 0.00 C ATOM 453 OD1 ASN A 31 3.341 -1.057 -1.288 1.00 0.00 O ATOM 454 ND2 ASN A 31 4.121 -3.096 -1.815 1.00 0.00 N ATOM 0 H ASN A 31 5.108 -0.102 -5.638 1.00 0.00 H new ATOM 0 HA ASN A 31 3.811 -0.190 -3.829 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.793 -1.933 -3.240 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.066 -0.781 -1.947 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.375 -3.564 -1.301 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.830 -3.647 -2.299 1.00 0.00 H new ATOM 461 N CYS A 32 4.260 1.412 -1.695 1.00 0.00 N ATOM 462 CA CYS A 32 4.270 2.633 -0.900 1.00 0.00 C ATOM 463 C CYS A 32 5.137 2.464 0.345 1.00 0.00 C ATOM 464 O CYS A 32 4.834 3.013 1.404 1.00 0.00 O ATOM 465 CB CYS A 32 2.844 3.010 -0.497 1.00 0.00 C ATOM 466 SG CYS A 32 2.009 4.125 -1.676 1.00 0.00 S ATOM 0 H CYS A 32 3.683 0.664 -1.312 1.00 0.00 H new ATOM 0 HA CYS A 32 4.693 3.433 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.254 2.099 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.868 3.487 0.483 1.00 0.00 H new ATOM 471 N ALA A 33 6.216 1.701 0.208 1.00 0.00 N ATOM 472 CA ALA A 33 7.127 1.461 1.321 1.00 0.00 C ATOM 473 C ALA A 33 8.320 2.408 1.269 1.00 0.00 C ATOM 474 O ALA A 33 8.534 3.144 2.256 1.00 0.00 O ATOM 475 CB ALA A 33 7.599 0.014 1.312 1.00 0.00 C ATOM 476 OXT ALA A 33 9.032 2.407 0.243 1.00 0.00 O ATOM 0 H ALA A 33 6.481 1.239 -0.662 1.00 0.00 H new ATOM 0 HA ALA A 33 6.587 1.651 2.248 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.279 -0.152 2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.739 -0.650 1.406 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.118 -0.194 0.376 1.00 0.00 H new TER 482 ALA A 33