USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 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 X(o=0,f=-0.0022) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 91:sc= 0.0859 USER MOD Single : A 24 THR OG1 : rot 63:sc= 0.263 USER MOD Single : A 27 THR OG1 : rot -16:sc= 0.802 USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0066) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -13.162 11.313 9.887 1.00 0.00 N ATOM 2 CA ALA A 1 -11.875 11.771 9.303 1.00 0.00 C ATOM 3 C ALA A 1 -11.647 11.150 7.928 1.00 0.00 C ATOM 4 O ALA A 1 -10.632 10.496 7.690 1.00 0.00 O ATOM 5 CB ALA A 1 -10.723 11.429 10.237 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.294 11.749 10.822 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.945 11.591 9.262 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.149 10.278 9.987 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.921 12.853 9.181 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.785 11.770 9.798 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.874 11.922 11.197 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.683 10.350 10.386 1.00 0.00 H new ATOM 13 N ASP A 2 -12.601 11.360 7.026 1.00 0.00 N ATOM 14 CA ASP A 2 -12.505 10.821 5.674 1.00 0.00 C ATOM 15 C ASP A 2 -12.422 9.298 5.698 1.00 0.00 C ATOM 16 O ASP A 2 -11.398 8.729 6.075 1.00 0.00 O ATOM 17 CB ASP A 2 -11.283 11.398 4.957 1.00 0.00 C ATOM 18 CG ASP A 2 -11.370 11.245 3.452 1.00 0.00 C ATOM 19 OD1 ASP A 2 -11.166 10.117 2.956 1.00 0.00 O ATOM 20 OD2 ASP A 2 -11.641 12.254 2.767 1.00 0.00 O ATOM 0 H ASP A 2 -13.448 11.899 7.207 1.00 0.00 H new ATOM 0 HA ASP A 2 -13.406 11.109 5.132 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.184 12.454 5.207 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.384 10.899 5.319 1.00 0.00 H new ATOM 25 N ARG A 3 -13.506 8.645 5.295 1.00 0.00 N ATOM 26 CA ARG A 3 -13.556 7.189 5.270 1.00 0.00 C ATOM 27 C ARG A 3 -14.218 6.689 3.989 1.00 0.00 C ATOM 28 O ARG A 3 -15.377 6.273 3.998 1.00 0.00 O ATOM 29 CB ARG A 3 -14.314 6.662 6.490 1.00 0.00 C ATOM 30 CG ARG A 3 -13.953 5.234 6.862 1.00 0.00 C ATOM 31 CD ARG A 3 -12.507 5.126 7.318 1.00 0.00 C ATOM 32 NE ARG A 3 -12.271 3.923 8.112 1.00 0.00 N ATOM 33 CZ ARG A 3 -12.148 2.704 7.592 1.00 0.00 C ATOM 34 NH1 ARG A 3 -12.239 2.522 6.281 1.00 0.00 N ATOM 35 NH2 ARG A 3 -11.934 1.663 8.385 1.00 0.00 N ATOM 0 H ARG A 3 -14.362 9.102 4.981 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.533 6.815 5.298 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -14.112 7.312 7.341 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -15.385 6.718 6.294 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -14.613 4.886 7.656 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -14.115 4.581 6.004 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.852 5.119 6.447 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.246 6.006 7.907 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.196 4.023 9.124 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.404 3.319 5.666 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.144 1.585 5.888 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.864 1.796 9.394 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.840 0.729 7.986 1.00 0.00 H new ATOM 49 N GLY A 4 -13.474 6.734 2.889 1.00 0.00 N ATOM 50 CA GLY A 4 -14.004 6.286 1.615 1.00 0.00 C ATOM 51 C GLY A 4 -13.517 4.900 1.237 1.00 0.00 C ATOM 52 O GLY A 4 -14.222 3.911 1.440 1.00 0.00 O ATOM 0 H GLY A 4 -12.513 7.073 2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.093 6.285 1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.717 6.993 0.837 1.00 0.00 H new ATOM 56 N TRP A 5 -12.310 4.828 0.686 1.00 0.00 N ATOM 57 CA TRP A 5 -11.731 3.553 0.278 1.00 0.00 C ATOM 58 C TRP A 5 -10.318 3.745 -0.265 1.00 0.00 C ATOM 59 O TRP A 5 -10.108 4.479 -1.230 1.00 0.00 O ATOM 60 CB TRP A 5 -12.611 2.886 -0.782 1.00 0.00 C ATOM 61 CG TRP A 5 -12.075 1.572 -1.263 1.00 0.00 C ATOM 62 CD1 TRP A 5 -11.358 0.663 -0.538 1.00 0.00 C ATOM 63 CD2 TRP A 5 -12.207 1.019 -2.577 1.00 0.00 C ATOM 64 NE1 TRP A 5 -11.039 -0.421 -1.320 1.00 0.00 N ATOM 65 CE2 TRP A 5 -11.550 -0.225 -2.577 1.00 0.00 C ATOM 66 CE3 TRP A 5 -12.820 1.456 -3.755 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -11.488 -1.036 -3.707 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -12.758 0.649 -4.877 1.00 0.00 C ATOM 69 CH2 TRP A 5 -12.097 -0.584 -4.845 1.00 0.00 C ATOM 0 H TRP A 5 -11.714 5.637 0.512 1.00 0.00 H new ATOM 0 HA TRP A 5 -11.679 2.909 1.156 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -13.609 2.734 -0.371 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -12.716 3.560 -1.632 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -11.082 0.779 0.500 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.509 -1.237 -1.015 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -13.333 2.406 -3.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.978 -1.987 -3.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -13.228 0.976 -5.793 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -12.067 -1.191 -5.738 1.00 0.00 H new ATOM 80 N ILE A 6 -9.354 3.075 0.359 1.00 0.00 N ATOM 81 CA ILE A 6 -7.962 3.168 -0.064 1.00 0.00 C ATOM 82 C ILE A 6 -7.685 2.220 -1.227 1.00 0.00 C ATOM 83 O ILE A 6 -7.952 1.021 -1.138 1.00 0.00 O ATOM 84 CB ILE A 6 -6.999 2.840 1.092 1.00 0.00 C ATOM 85 CG1 ILE A 6 -7.399 3.609 2.356 1.00 0.00 C ATOM 86 CG2 ILE A 6 -5.565 3.164 0.698 1.00 0.00 C ATOM 87 CD1 ILE A 6 -7.632 2.717 3.556 1.00 0.00 C ATOM 0 H ILE A 6 -9.512 2.462 1.159 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.793 4.196 -0.383 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.063 1.773 1.305 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.618 4.330 2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.307 4.178 2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.898 2.926 1.526 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.285 2.574 -0.174 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.484 4.225 0.460 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.912 3.328 4.414 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.434 2.012 3.335 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.719 2.168 3.784 1.00 0.00 H new ATOM 99 N LYS A 7 -7.156 2.763 -2.318 1.00 0.00 N ATOM 100 CA LYS A 7 -6.851 1.961 -3.498 1.00 0.00 C ATOM 101 C LYS A 7 -5.377 2.075 -3.877 1.00 0.00 C ATOM 102 O LYS A 7 -5.035 2.151 -5.057 1.00 0.00 O ATOM 103 CB LYS A 7 -7.727 2.396 -4.675 1.00 0.00 C ATOM 104 CG LYS A 7 -7.851 3.905 -4.820 1.00 0.00 C ATOM 105 CD LYS A 7 -9.219 4.398 -4.375 1.00 0.00 C ATOM 106 CE LYS A 7 -9.437 5.855 -4.751 1.00 0.00 C ATOM 107 NZ LYS A 7 -10.883 6.209 -4.786 1.00 0.00 N ATOM 0 H LYS A 7 -6.930 3.753 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.062 0.919 -3.259 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.314 1.984 -5.596 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.722 1.969 -4.553 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.077 4.393 -4.228 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.682 4.187 -5.859 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.995 3.783 -4.832 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.315 4.282 -3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.924 6.496 -4.034 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.992 6.049 -5.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.989 7.210 -5.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.369 5.615 -5.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.302 6.049 -3.848 1.00 0.00 H new HETATM 121 N DBB A 8 -4.507 2.082 -2.872 1.00 0.00 N HETATM 122 CA DBB A 8 -3.073 2.182 -3.110 1.00 0.00 C HETATM 123 C DBB A 8 -2.570 3.603 -2.849 1.00 0.00 C HETATM 124 O DBB A 8 -1.848 4.175 -3.664 1.00 0.00 O HETATM 125 CB DBB A 8 -2.317 1.179 -2.239 1.00 0.00 C HETATM 126 CG DBB A 8 -0.819 1.231 -2.452 1.00 0.00 C HETATM 0 HG3 DBB A 8 -0.592 1.005 -3.494 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.451 2.228 -2.208 1.00 0.00 H new HETATM 0 HG1 DBB A 8 -0.334 0.498 -1.808 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -2.676 0.173 -2.456 1.00 0.00 H new HETATM 0 HA DBB A 8 -2.887 1.946 -4.158 1.00 0.00 H new ATOM 133 N LEU A 9 -2.975 4.175 -1.718 1.00 0.00 N ATOM 134 CA LEU A 9 -2.585 5.536 -1.359 1.00 0.00 C ATOM 135 C LEU A 9 -1.155 5.611 -0.812 1.00 0.00 C ATOM 136 O LEU A 9 -0.564 6.690 -0.774 1.00 0.00 O ATOM 137 CB LEU A 9 -3.570 6.100 -0.329 1.00 0.00 C ATOM 138 CG LEU A 9 -3.104 7.358 0.408 1.00 0.00 C ATOM 139 CD1 LEU A 9 -4.285 8.271 0.705 1.00 0.00 C ATOM 140 CD2 LEU A 9 -2.382 6.983 1.696 1.00 0.00 C ATOM 0 H LEU A 9 -3.575 3.716 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.612 6.135 -2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.509 6.323 -0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.781 5.325 0.408 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.407 7.896 -0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.935 9.160 1.229 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.762 8.565 -0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.006 7.742 1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.057 7.889 2.208 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.058 6.423 2.342 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.513 6.368 1.460 1.00 0.00 H new HETATM 152 N DBB A 10 -0.603 4.481 -0.378 1.00 0.00 N HETATM 153 CA DBB A 10 0.752 4.469 0.173 1.00 0.00 C HETATM 154 C DBB A 10 0.804 3.675 1.479 1.00 0.00 C HETATM 155 O DBB A 10 0.525 2.476 1.505 1.00 0.00 O HETATM 156 CB DBB A 10 1.767 3.906 -0.840 1.00 0.00 C HETATM 157 CG DBB A 10 1.959 2.406 -0.783 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.315 2.122 0.207 1.00 0.00 H new HETATM 0 HG2 DBB A 10 1.009 1.910 -0.983 1.00 0.00 H new HETATM 0 HG1 DBB A 10 2.691 2.104 -1.532 1.00 0.00 H new HETATM 0 HB2 DBB A 10 2.730 4.388 -0.673 1.00 0.00 H new HETATM 0 HA DBB A 10 1.027 5.502 0.385 1.00 0.00 H new HETATM 0 H DBB A 10 -1.356 3.997 0.110 1.00 0.00 H new ATOM 164 N LYS A 11 1.164 4.359 2.563 1.00 0.00 N ATOM 165 CA LYS A 11 1.258 3.728 3.878 1.00 0.00 C ATOM 166 C LYS A 11 -0.037 3.011 4.257 1.00 0.00 C ATOM 167 O LYS A 11 -0.039 2.137 5.124 1.00 0.00 O ATOM 168 CB LYS A 11 1.600 4.775 4.941 1.00 0.00 C ATOM 169 CG LYS A 11 0.557 5.873 5.072 1.00 0.00 C ATOM 170 CD LYS A 11 -0.183 5.788 6.398 1.00 0.00 C ATOM 171 CE LYS A 11 0.511 6.603 7.477 1.00 0.00 C ATOM 172 NZ LYS A 11 -0.160 7.913 7.702 1.00 0.00 N ATOM 0 H LYS A 11 1.396 5.352 2.557 1.00 0.00 H new ATOM 0 HA LYS A 11 2.052 2.983 3.829 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.715 4.278 5.904 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.562 5.226 4.698 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.040 6.846 4.986 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.156 5.798 4.251 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.204 6.147 6.270 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.249 4.747 6.713 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.523 6.037 8.408 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.550 6.771 7.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.344 8.438 8.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.149 8.465 6.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.144 7.753 7.998 1.00 0.00 H new ATOM 186 N ASP A 12 -1.139 3.382 3.609 1.00 0.00 N ATOM 187 CA ASP A 12 -2.433 2.768 3.891 1.00 0.00 C ATOM 188 C ASP A 12 -2.688 1.559 2.992 1.00 0.00 C ATOM 189 O ASP A 12 -3.838 1.219 2.711 1.00 0.00 O ATOM 190 CB ASP A 12 -3.555 3.793 3.711 1.00 0.00 C ATOM 191 CG ASP A 12 -3.833 4.574 4.981 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.886 4.787 5.766 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.999 4.973 5.189 1.00 0.00 O ATOM 0 H ASP A 12 -1.161 4.103 2.887 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.417 2.424 4.925 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.286 4.485 2.913 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.464 3.281 3.396 1.00 0.00 H new ATOM 198 N CYS A 13 -1.616 0.912 2.543 1.00 0.00 N ATOM 199 CA CYS A 13 -1.741 -0.258 1.677 1.00 0.00 C ATOM 200 C CYS A 13 -0.802 -1.378 2.121 1.00 0.00 C ATOM 201 O CYS A 13 0.106 -1.767 1.384 1.00 0.00 O ATOM 202 CB CYS A 13 -1.443 0.124 0.226 1.00 0.00 C ATOM 203 SG CYS A 13 -2.532 1.419 -0.445 1.00 0.00 S ATOM 0 H CYS A 13 -0.655 1.176 2.763 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.766 -0.621 1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.409 0.463 0.156 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.529 -0.766 -0.397 1.00 0.00 H new ATOM 208 N PRO A 14 -1.006 -1.919 3.335 1.00 0.00 N ATOM 209 CA PRO A 14 -0.170 -3.004 3.864 1.00 0.00 C ATOM 210 C PRO A 14 -0.214 -4.246 2.982 1.00 0.00 C ATOM 211 O PRO A 14 0.695 -5.076 3.009 1.00 0.00 O ATOM 212 CB PRO A 14 -0.782 -3.302 5.238 1.00 0.00 C ATOM 213 CG PRO A 14 -1.566 -2.084 5.586 1.00 0.00 C ATOM 214 CD PRO A 14 -2.061 -1.526 4.283 1.00 0.00 C ATOM 0 HA PRO A 14 0.881 -2.719 3.909 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.420 -4.185 5.202 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.008 -3.498 5.980 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.398 -2.330 6.246 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.946 -1.358 6.112 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.029 -1.944 4.006 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.182 -0.444 4.327 1.00 0.00 H new ATOM 222 N ASN A 15 -1.280 -4.366 2.203 1.00 0.00 N ATOM 223 CA ASN A 15 -1.458 -5.504 1.308 1.00 0.00 C ATOM 224 C ASN A 15 -1.396 -5.072 -0.155 1.00 0.00 C ATOM 225 O ASN A 15 -1.080 -5.879 -1.029 1.00 0.00 O ATOM 226 CB ASN A 15 -2.794 -6.193 1.587 1.00 0.00 C ATOM 227 CG ASN A 15 -2.680 -7.704 1.581 1.00 0.00 C ATOM 228 OD1 ASN A 15 -1.996 -8.290 2.423 1.00 0.00 O ATOM 229 ND2 ASN A 15 -3.348 -8.345 0.630 1.00 0.00 N ATOM 0 H ASN A 15 -2.039 -3.686 2.172 1.00 0.00 H new ATOM 0 HA ASN A 15 -0.644 -6.205 1.494 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.174 -5.864 2.554 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.522 -5.884 0.837 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -3.307 -9.363 0.576 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.902 -7.820 -0.047 1.00 0.00 H new ATOM 236 N VAL A 16 -1.706 -3.800 -0.406 1.00 0.00 N ATOM 237 CA VAL A 16 -1.695 -3.240 -1.756 1.00 0.00 C ATOM 238 C VAL A 16 -2.607 -4.019 -2.703 1.00 0.00 C ATOM 239 O VAL A 16 -2.774 -5.231 -2.570 1.00 0.00 O ATOM 240 CB VAL A 16 -0.262 -3.165 -2.339 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.252 -4.533 -2.772 1.00 0.00 C ATOM 242 CG2 VAL A 16 -0.211 -2.184 -3.499 1.00 0.00 C ATOM 0 H VAL A 16 -1.971 -3.132 0.318 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.081 -2.224 -1.669 1.00 0.00 H new ATOM 0 HB VAL A 16 0.394 -2.809 -1.545 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.260 -4.432 -3.174 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.270 -5.204 -1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.405 -4.943 -3.539 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.803 -2.143 -3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.895 -2.511 -4.282 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.504 -1.193 -3.151 1.00 0.00 H new ATOM 252 N ILE A 17 -3.199 -3.309 -3.659 1.00 0.00 N ATOM 253 CA ILE A 17 -4.096 -3.927 -4.626 1.00 0.00 C ATOM 254 C ILE A 17 -3.662 -3.588 -6.051 1.00 0.00 C ATOM 255 O ILE A 17 -2.541 -3.132 -6.275 1.00 0.00 O ATOM 256 CB ILE A 17 -5.563 -3.478 -4.417 1.00 0.00 C ATOM 257 CG1 ILE A 17 -5.759 -2.877 -3.022 1.00 0.00 C ATOM 258 CG2 ILE A 17 -6.509 -4.652 -4.623 1.00 0.00 C ATOM 259 CD1 ILE A 17 -5.437 -1.400 -2.948 1.00 0.00 C ATOM 0 H ILE A 17 -3.073 -2.305 -3.783 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.041 -5.005 -4.472 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.791 -2.708 -5.154 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.792 -3.031 -2.711 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.129 -3.414 -2.313 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -7.537 -4.322 -4.473 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.396 -5.037 -5.636 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.273 -5.440 -3.907 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.599 -1.043 -1.931 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.396 -1.240 -3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.085 -0.852 -3.632 1.00 0.00 H new ATOM 271 N SER A 18 -4.554 -3.813 -7.010 1.00 0.00 N ATOM 272 CA SER A 18 -4.261 -3.529 -8.410 1.00 0.00 C ATOM 273 C SER A 18 -3.111 -4.395 -8.915 1.00 0.00 C ATOM 274 O SER A 18 -2.678 -5.327 -8.237 1.00 0.00 O ATOM 275 CB SER A 18 -3.919 -2.049 -8.592 1.00 0.00 C ATOM 276 OG SER A 18 -4.479 -1.539 -9.791 1.00 0.00 O ATOM 0 H SER A 18 -5.486 -4.191 -6.843 1.00 0.00 H new ATOM 0 HA SER A 18 -5.151 -3.764 -8.994 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.293 -1.479 -7.741 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.837 -1.922 -8.610 1.00 0.00 H new ATOM 0 HG SER A 18 -4.247 -0.591 -9.883 1.00 0.00 H new ATOM 282 N SER A 19 -2.621 -4.080 -10.110 1.00 0.00 N ATOM 283 CA SER A 19 -1.522 -4.827 -10.709 1.00 0.00 C ATOM 284 C SER A 19 -0.224 -4.601 -9.939 1.00 0.00 C ATOM 285 O SER A 19 0.647 -5.470 -9.903 1.00 0.00 O ATOM 286 CB SER A 19 -1.339 -4.418 -12.172 1.00 0.00 C ATOM 287 OG SER A 19 -2.520 -3.833 -12.690 1.00 0.00 O ATOM 0 H SER A 19 -2.969 -3.311 -10.683 1.00 0.00 H new ATOM 0 HA SER A 19 -1.769 -5.888 -10.663 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.513 -3.711 -12.255 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.072 -5.292 -12.766 1.00 0.00 H new ATOM 0 HG SER A 19 -2.492 -2.863 -12.553 1.00 0.00 H new ATOM 293 N ILE A 20 -0.103 -3.427 -9.327 1.00 0.00 N ATOM 294 CA ILE A 20 1.090 -3.085 -8.560 1.00 0.00 C ATOM 295 C ILE A 20 0.743 -2.129 -7.419 1.00 0.00 C ATOM 296 O ILE A 20 -0.423 -1.976 -7.060 1.00 0.00 O ATOM 297 CB ILE A 20 2.185 -2.446 -9.447 1.00 0.00 C ATOM 298 CG1 ILE A 20 1.910 -2.698 -10.931 1.00 0.00 C ATOM 299 CG2 ILE A 20 3.555 -2.986 -9.063 1.00 0.00 C ATOM 300 CD1 ILE A 20 2.834 -1.932 -11.854 1.00 0.00 C ATOM 0 H ILE A 20 -0.815 -2.697 -9.347 1.00 0.00 H new ATOM 0 HA ILE A 20 1.481 -4.017 -8.151 1.00 0.00 H new ATOM 0 HB ILE A 20 2.170 -1.369 -9.280 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.008 -3.764 -11.135 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.879 -2.424 -11.153 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.317 -2.528 -9.695 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.760 -2.750 -8.019 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.571 -4.067 -9.200 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.583 -2.158 -12.890 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.719 -0.862 -11.678 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.866 -2.223 -11.659 1.00 0.00 H new ATOM 312 N CYS A 21 1.763 -1.486 -6.854 1.00 0.00 N ATOM 313 CA CYS A 21 1.560 -0.545 -5.756 1.00 0.00 C ATOM 314 C CYS A 21 1.703 0.900 -6.237 1.00 0.00 C ATOM 315 O CYS A 21 1.562 1.839 -5.452 1.00 0.00 O ATOM 316 CB CYS A 21 2.545 -0.818 -4.607 1.00 0.00 C ATOM 317 SG CYS A 21 3.554 -2.328 -4.802 1.00 0.00 S ATOM 0 H CYS A 21 2.736 -1.599 -7.138 1.00 0.00 H new ATOM 0 HA CYS A 21 0.545 -0.688 -5.385 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.213 0.038 -4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.983 -0.892 -3.676 1.00 0.00 H new ATOM 322 N ALA A 22 1.987 1.074 -7.527 1.00 0.00 N ATOM 323 CA ALA A 22 2.150 2.404 -8.102 1.00 0.00 C ATOM 324 C ALA A 22 0.995 2.742 -9.041 1.00 0.00 C ATOM 325 O ALA A 22 -0.032 2.064 -9.044 1.00 0.00 O ATOM 326 CB ALA A 22 3.477 2.497 -8.841 1.00 0.00 C ATOM 0 H ALA A 22 2.108 0.310 -8.192 1.00 0.00 H new ATOM 0 HA ALA A 22 2.146 3.129 -7.288 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.588 3.495 -9.266 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.295 2.306 -8.146 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.501 1.757 -9.641 1.00 0.00 H new ATOM 332 N GLY A 23 1.171 3.793 -9.834 1.00 0.00 N ATOM 333 CA GLY A 23 0.136 4.201 -10.766 1.00 0.00 C ATOM 334 C GLY A 23 0.405 3.723 -12.178 1.00 0.00 C ATOM 335 O GLY A 23 -0.056 2.654 -12.577 1.00 0.00 O ATOM 0 H GLY A 23 2.012 4.370 -9.848 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.825 3.810 -10.431 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.057 5.288 -10.763 1.00 0.00 H new ATOM 339 N THR A 24 1.151 4.518 -12.940 1.00 0.00 N ATOM 340 CA THR A 24 1.479 4.172 -14.317 1.00 0.00 C ATOM 341 C THR A 24 2.988 4.210 -14.545 1.00 0.00 C ATOM 342 O THR A 24 3.473 4.868 -15.467 1.00 0.00 O ATOM 343 CB THR A 24 0.782 5.131 -15.285 1.00 0.00 C ATOM 344 OG1 THR A 24 1.254 6.454 -15.107 1.00 0.00 O ATOM 345 CG2 THR A 24 -0.723 5.155 -15.123 1.00 0.00 C ATOM 0 H THR A 24 1.540 5.407 -12.625 1.00 0.00 H new ATOM 0 HA THR A 24 1.127 3.157 -14.503 1.00 0.00 H new ATOM 0 HB THR A 24 1.019 4.758 -16.282 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.211 6.490 -15.313 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.155 5.855 -15.839 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.124 4.158 -15.303 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.975 5.470 -14.110 1.00 0.00 H new ATOM 353 N ILE A 25 3.729 3.498 -13.700 1.00 0.00 N ATOM 354 CA ILE A 25 5.182 3.453 -13.811 1.00 0.00 C ATOM 355 C ILE A 25 5.686 2.014 -13.883 1.00 0.00 C ATOM 356 O ILE A 25 6.546 1.688 -14.701 1.00 0.00 O ATOM 357 CB ILE A 25 5.864 4.166 -12.628 1.00 0.00 C ATOM 358 CG1 ILE A 25 5.174 3.799 -11.310 1.00 0.00 C ATOM 359 CG2 ILE A 25 5.849 5.674 -12.842 1.00 0.00 C ATOM 360 CD1 ILE A 25 5.772 4.484 -10.100 1.00 0.00 C ATOM 0 H ILE A 25 3.347 2.946 -12.932 1.00 0.00 H new ATOM 0 HA ILE A 25 5.441 3.973 -14.733 1.00 0.00 H new ATOM 0 HB ILE A 25 6.901 3.836 -12.573 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.118 4.058 -11.378 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.229 2.719 -11.170 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.334 6.166 -11.999 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.384 5.917 -13.760 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.818 6.020 -12.920 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.233 4.176 -9.204 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.821 4.205 -10.006 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.693 5.565 -10.218 1.00 0.00 H new ATOM 372 N ILE A 26 5.142 1.157 -13.025 1.00 0.00 N ATOM 373 CA ILE A 26 5.534 -0.248 -12.994 1.00 0.00 C ATOM 374 C ILE A 26 7.043 -0.401 -12.835 1.00 0.00 C ATOM 375 O ILE A 26 7.784 -0.392 -13.819 1.00 0.00 O ATOM 376 CB ILE A 26 5.090 -0.981 -14.275 1.00 0.00 C ATOM 377 CG1 ILE A 26 3.632 -0.651 -14.601 1.00 0.00 C ATOM 378 CG2 ILE A 26 5.279 -2.483 -14.117 1.00 0.00 C ATOM 379 CD1 ILE A 26 3.477 0.410 -15.669 1.00 0.00 C ATOM 0 H ILE A 26 4.428 1.411 -12.342 1.00 0.00 H new ATOM 0 HA ILE A 26 5.036 -0.694 -12.133 1.00 0.00 H new ATOM 0 HB ILE A 26 5.711 -0.642 -15.104 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.126 -1.560 -14.927 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.132 -0.316 -13.692 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.961 -2.988 -15.029 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.331 -2.700 -13.930 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.681 -2.839 -13.278 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.418 0.593 -15.849 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.954 1.332 -15.337 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.948 0.070 -16.591 1.00 0.00 H new ATOM 391 N THR A 27 7.494 -0.545 -11.593 1.00 0.00 N ATOM 392 CA THR A 27 8.917 -0.703 -11.312 1.00 0.00 C ATOM 393 C THR A 27 9.141 -1.228 -9.893 1.00 0.00 C ATOM 394 O THR A 27 9.321 -2.427 -9.689 1.00 0.00 O ATOM 395 CB THR A 27 9.649 0.627 -11.512 1.00 0.00 C ATOM 396 OG1 THR A 27 9.550 1.055 -12.859 1.00 0.00 O ATOM 397 CG2 THR A 27 11.121 0.563 -11.162 1.00 0.00 C ATOM 0 H THR A 27 6.896 -0.556 -10.767 1.00 0.00 H new ATOM 0 HA THR A 27 9.322 -1.435 -12.010 1.00 0.00 H new ATOM 0 HB THR A 27 9.161 1.327 -10.834 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.259 0.306 -13.420 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.577 1.539 -11.327 1.00 0.00 H new ATOM 0 HG22 THR A 27 11.234 0.282 -10.115 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.613 -0.178 -11.792 1.00 0.00 H new ATOM 405 N ALA A 28 9.129 -0.324 -8.915 1.00 0.00 N ATOM 406 CA ALA A 28 9.333 -0.704 -7.521 1.00 0.00 C ATOM 407 C ALA A 28 8.139 -0.314 -6.650 1.00 0.00 C ATOM 408 O ALA A 28 8.068 -0.694 -5.482 1.00 0.00 O ATOM 409 CB ALA A 28 10.606 -0.067 -6.985 1.00 0.00 C ATOM 0 H ALA A 28 8.980 0.674 -9.063 1.00 0.00 H new ATOM 0 HA ALA A 28 9.431 -1.789 -7.483 1.00 0.00 H new ATOM 0 HB1 ALA A 28 10.748 -0.358 -5.944 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.458 -0.404 -7.575 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.526 1.018 -7.051 1.00 0.00 H new ATOM 415 N CYS A 29 7.204 0.447 -7.225 1.00 0.00 N ATOM 416 CA CYS A 29 6.010 0.893 -6.508 1.00 0.00 C ATOM 417 C CYS A 29 6.335 1.323 -5.077 1.00 0.00 C ATOM 418 O CYS A 29 5.763 0.815 -4.113 1.00 0.00 O ATOM 419 CB CYS A 29 4.948 -0.208 -6.503 1.00 0.00 C ATOM 420 SG CYS A 29 5.354 -1.653 -5.462 1.00 0.00 S ATOM 0 H CYS A 29 7.253 0.768 -8.192 1.00 0.00 H new ATOM 0 HA CYS A 29 5.618 1.764 -7.034 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.005 0.217 -6.160 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.791 -0.547 -7.527 1.00 0.00 H new ATOM 425 N LYS A 30 7.259 2.265 -4.952 1.00 0.00 N ATOM 426 CA LYS A 30 7.667 2.768 -3.644 1.00 0.00 C ATOM 427 C LYS A 30 6.907 4.040 -3.282 1.00 0.00 C ATOM 428 O LYS A 30 6.704 4.337 -2.104 1.00 0.00 O ATOM 429 CB LYS A 30 9.173 3.035 -3.626 1.00 0.00 C ATOM 430 CG LYS A 30 9.981 1.919 -2.984 1.00 0.00 C ATOM 431 CD LYS A 30 11.321 2.424 -2.472 1.00 0.00 C ATOM 432 CE LYS A 30 11.262 2.753 -0.988 1.00 0.00 C ATOM 433 NZ LYS A 30 11.077 4.212 -0.751 1.00 0.00 N ATOM 0 H LYS A 30 7.742 2.698 -5.740 1.00 0.00 H new ATOM 0 HA LYS A 30 7.430 2.006 -2.901 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.520 3.181 -4.649 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.362 3.965 -3.089 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.415 1.487 -2.159 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.145 1.123 -3.710 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.087 1.669 -2.648 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.614 3.312 -3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.442 2.203 -0.526 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.181 2.420 -0.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.093 4.402 0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.845 4.739 -1.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.164 4.515 -1.145 1.00 0.00 H new ATOM 447 N ASN A 31 6.492 4.789 -4.297 1.00 0.00 N ATOM 448 CA ASN A 31 5.760 6.031 -4.079 1.00 0.00 C ATOM 449 C ASN A 31 4.294 5.877 -4.472 1.00 0.00 C ATOM 450 O ASN A 31 3.970 5.210 -5.454 1.00 0.00 O ATOM 451 CB ASN A 31 6.395 7.172 -4.875 1.00 0.00 C ATOM 452 CG ASN A 31 7.907 7.187 -4.764 1.00 0.00 C ATOM 453 OD1 ASN A 31 8.607 6.573 -5.568 1.00 0.00 O ATOM 454 ND2 ASN A 31 8.419 7.891 -3.761 1.00 0.00 N ATOM 0 H ASN A 31 6.650 4.558 -5.278 1.00 0.00 H new ATOM 0 HA ASN A 31 5.810 6.268 -3.016 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.112 7.080 -5.924 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.998 8.123 -4.520 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.430 7.937 -3.634 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.801 8.385 -3.117 1.00 0.00 H new ATOM 461 N CYS A 32 3.412 6.504 -3.699 1.00 0.00 N ATOM 462 CA CYS A 32 1.980 6.442 -3.964 1.00 0.00 C ATOM 463 C CYS A 32 1.435 7.821 -4.324 1.00 0.00 C ATOM 464 O CYS A 32 0.530 7.945 -5.149 1.00 0.00 O ATOM 465 CB CYS A 32 1.236 5.886 -2.749 1.00 0.00 C ATOM 466 SG CYS A 32 1.310 4.077 -2.595 1.00 0.00 S ATOM 0 H CYS A 32 3.665 7.061 -2.883 1.00 0.00 H new ATOM 0 HA CYS A 32 1.821 5.775 -4.811 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.652 6.334 -1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.191 6.192 -2.805 1.00 0.00 H new ATOM 471 N ALA A 33 1.991 8.853 -3.699 1.00 0.00 N ATOM 472 CA ALA A 33 1.562 10.222 -3.954 1.00 0.00 C ATOM 473 C ALA A 33 2.612 10.986 -4.755 1.00 0.00 C ATOM 474 O ALA A 33 3.816 10.805 -4.476 1.00 0.00 O ATOM 475 CB ALA A 33 1.275 10.938 -2.643 1.00 0.00 C ATOM 476 OXT ALA A 33 2.221 11.758 -5.656 1.00 0.00 O ATOM 0 H ALA A 33 2.740 8.767 -3.012 1.00 0.00 H new ATOM 0 HA ALA A 33 0.646 10.185 -4.544 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.956 11.960 -2.849 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.485 10.412 -2.106 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.178 10.956 -2.033 1.00 0.00 H new TER 482 ALA A 33