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= -0.394 K(o=-0.39,f=-2.1!) USER MOD Single : A 18 SER OG : rot -48:sc= 0.321 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -150:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0161 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.1 K(o=-1.1,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -21.297 9.286 2.946 1.00 0.00 N ATOM 2 CA ALA A 1 -22.079 10.363 2.287 1.00 0.00 C ATOM 3 C ALA A 1 -22.149 10.143 0.779 1.00 0.00 C ATOM 4 O ALA A 1 -23.193 9.772 0.244 1.00 0.00 O ATOM 5 CB ALA A 1 -21.467 11.721 2.593 1.00 0.00 C ATOM 0 H1 ALA A 1 -21.264 9.458 3.971 1.00 0.00 H new ATOM 0 H2 ALA A 1 -21.749 8.367 2.764 1.00 0.00 H new ATOM 0 H3 ALA A 1 -20.329 9.277 2.565 1.00 0.00 H new ATOM 0 HA ALA A 1 -23.095 10.336 2.682 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -22.050 12.501 2.104 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -21.470 11.887 3.670 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -20.442 11.749 2.225 1.00 0.00 H new ATOM 13 N ASP A 2 -21.030 10.375 0.101 1.00 0.00 N ATOM 14 CA ASP A 2 -20.964 10.201 -1.346 1.00 0.00 C ATOM 15 C ASP A 2 -20.111 8.990 -1.710 1.00 0.00 C ATOM 16 O ASP A 2 -19.050 8.768 -1.126 1.00 0.00 O ATOM 17 CB ASP A 2 -20.392 11.458 -2.004 1.00 0.00 C ATOM 18 CG ASP A 2 -20.431 11.387 -3.518 1.00 0.00 C ATOM 19 OD1 ASP A 2 -19.760 10.501 -4.088 1.00 0.00 O ATOM 20 OD2 ASP A 2 -21.134 12.216 -4.133 1.00 0.00 O ATOM 0 H ASP A 2 -20.157 10.684 0.529 1.00 0.00 H new ATOM 0 HA ASP A 2 -21.976 10.033 -1.714 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -20.956 12.329 -1.669 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -19.362 11.600 -1.676 1.00 0.00 H new ATOM 25 N ARG A 3 -20.582 8.210 -2.677 1.00 0.00 N ATOM 26 CA ARG A 3 -19.861 7.021 -3.118 1.00 0.00 C ATOM 27 C ARG A 3 -18.480 7.388 -3.650 1.00 0.00 C ATOM 28 O ARG A 3 -18.355 8.001 -4.711 1.00 0.00 O ATOM 29 CB ARG A 3 -20.658 6.288 -4.199 1.00 0.00 C ATOM 30 CG ARG A 3 -21.626 5.254 -3.646 1.00 0.00 C ATOM 31 CD ARG A 3 -22.358 4.526 -4.761 1.00 0.00 C ATOM 32 NE ARG A 3 -23.092 5.446 -5.626 1.00 0.00 N ATOM 33 CZ ARG A 3 -23.509 5.139 -6.852 1.00 0.00 C ATOM 34 NH1 ARG A 3 -23.268 3.936 -7.361 1.00 0.00 N ATOM 35 NH2 ARG A 3 -24.169 6.035 -7.572 1.00 0.00 N ATOM 0 H ARG A 3 -21.459 8.379 -3.170 1.00 0.00 H new ATOM 0 HA ARG A 3 -19.736 6.363 -2.258 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -21.216 7.018 -4.786 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -19.963 5.796 -4.880 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -21.081 4.534 -3.036 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -22.349 5.743 -2.993 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -21.641 3.962 -5.357 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -23.051 3.804 -4.329 1.00 0.00 H new ATOM 0 HE ARG A 3 -23.297 6.379 -5.269 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -22.761 3.242 -6.812 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -23.590 3.706 -8.301 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -24.358 6.960 -7.187 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -24.488 5.799 -8.512 1.00 0.00 H new ATOM 49 N GLY A 4 -17.444 7.011 -2.907 1.00 0.00 N ATOM 50 CA GLY A 4 -16.087 7.311 -3.322 1.00 0.00 C ATOM 51 C GLY A 4 -15.059 6.913 -2.282 1.00 0.00 C ATOM 52 O GLY A 4 -15.243 7.160 -1.090 1.00 0.00 O ATOM 0 H GLY A 4 -17.521 6.503 -2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.873 6.792 -4.256 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.000 8.379 -3.524 1.00 0.00 H new ATOM 56 N TRP A 5 -13.972 6.295 -2.734 1.00 0.00 N ATOM 57 CA TRP A 5 -12.908 5.861 -1.836 1.00 0.00 C ATOM 58 C TRP A 5 -11.564 5.843 -2.556 1.00 0.00 C ATOM 59 O TRP A 5 -11.503 5.968 -3.780 1.00 0.00 O ATOM 60 CB TRP A 5 -13.219 4.473 -1.273 1.00 0.00 C ATOM 61 CG TRP A 5 -12.826 4.313 0.164 1.00 0.00 C ATOM 62 CD1 TRP A 5 -11.628 3.869 0.641 1.00 0.00 C ATOM 63 CD2 TRP A 5 -13.635 4.596 1.312 1.00 0.00 C ATOM 64 NE1 TRP A 5 -11.641 3.858 2.016 1.00 0.00 N ATOM 65 CE2 TRP A 5 -12.863 4.301 2.451 1.00 0.00 C ATOM 66 CE3 TRP A 5 -14.938 5.072 1.487 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -13.350 4.465 3.745 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -15.421 5.234 2.773 1.00 0.00 C ATOM 69 CH2 TRP A 5 -14.628 4.933 3.887 1.00 0.00 C ATOM 0 H TRP A 5 -13.805 6.084 -3.718 1.00 0.00 H new ATOM 0 HA TRP A 5 -12.849 6.572 -1.012 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -14.287 4.279 -1.374 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -12.701 3.722 -1.870 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -10.791 3.570 0.028 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.868 3.568 2.614 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -15.556 5.309 0.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -12.741 4.231 4.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -16.427 5.599 2.920 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -15.033 5.073 4.878 1.00 0.00 H new ATOM 80 N ILE A 6 -10.488 5.687 -1.791 1.00 0.00 N ATOM 81 CA ILE A 6 -9.146 5.655 -2.359 1.00 0.00 C ATOM 82 C ILE A 6 -8.371 4.432 -1.876 1.00 0.00 C ATOM 83 O ILE A 6 -8.292 4.167 -0.676 1.00 0.00 O ATOM 84 CB ILE A 6 -8.355 6.929 -2.002 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.990 6.923 -2.694 1.00 0.00 C ATOM 86 CG2 ILE A 6 -8.191 7.049 -0.493 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.428 8.307 -2.936 1.00 0.00 C ATOM 0 H ILE A 6 -10.520 5.581 -0.777 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.262 5.601 -3.441 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.915 7.794 -2.356 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.286 6.355 -2.086 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.078 6.404 -3.648 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.630 7.954 -0.259 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.173 7.099 -0.023 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.652 6.180 -0.115 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.459 8.225 -3.429 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.112 8.872 -3.570 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.307 8.822 -1.983 1.00 0.00 H new ATOM 99 N LYS A 7 -7.797 3.694 -2.820 1.00 0.00 N ATOM 100 CA LYS A 7 -7.022 2.501 -2.495 1.00 0.00 C ATOM 101 C LYS A 7 -5.645 2.561 -3.148 1.00 0.00 C ATOM 102 O LYS A 7 -5.513 2.968 -4.302 1.00 0.00 O ATOM 103 CB LYS A 7 -7.762 1.243 -2.952 1.00 0.00 C ATOM 104 CG LYS A 7 -8.708 0.682 -1.902 1.00 0.00 C ATOM 105 CD LYS A 7 -8.337 -0.741 -1.515 1.00 0.00 C ATOM 106 CE LYS A 7 -8.652 -1.020 -0.054 1.00 0.00 C ATOM 107 NZ LYS A 7 -8.375 -2.436 0.314 1.00 0.00 N ATOM 0 H LYS A 7 -7.854 3.901 -3.817 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.894 2.462 -1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.328 1.472 -3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.032 0.478 -3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.687 1.317 -1.017 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.729 0.701 -2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.880 -1.444 -2.146 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.275 -0.904 -1.697 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.059 -0.358 0.578 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.700 -0.793 0.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.603 -2.585 1.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.959 -3.067 -0.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.369 -2.646 0.152 1.00 0.00 H new HETATM 121 N DBB A 8 -4.621 2.157 -2.404 1.00 0.00 N HETATM 122 CA DBB A 8 -3.257 2.172 -2.918 1.00 0.00 C HETATM 123 C DBB A 8 -2.673 3.583 -2.849 1.00 0.00 C HETATM 124 O DBB A 8 -2.085 4.068 -3.817 1.00 0.00 O HETATM 125 CB DBB A 8 -2.384 1.185 -2.142 1.00 0.00 C HETATM 126 CG DBB A 8 -0.922 1.235 -2.539 1.00 0.00 C HETATM 0 HG3 DBB A 8 -0.824 0.996 -3.598 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.529 2.235 -2.355 1.00 0.00 H new HETATM 0 HG1 DBB A 8 -0.360 0.510 -1.950 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -2.762 0.175 -2.300 1.00 0.00 H new HETATM 0 HA DBB A 8 -3.277 1.863 -3.963 1.00 0.00 H new ATOM 133 N LEU A 9 -2.856 4.245 -1.711 1.00 0.00 N ATOM 134 CA LEU A 9 -2.366 5.609 -1.531 1.00 0.00 C ATOM 135 C LEU A 9 -0.986 5.651 -0.871 1.00 0.00 C ATOM 136 O LEU A 9 -0.398 6.724 -0.731 1.00 0.00 O ATOM 137 CB LEU A 9 -3.357 6.416 -0.692 1.00 0.00 C ATOM 138 CG LEU A 9 -3.537 5.921 0.745 1.00 0.00 C ATOM 139 CD1 LEU A 9 -3.534 7.090 1.719 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.824 5.117 0.879 1.00 0.00 C ATOM 0 H LEU A 9 -3.340 3.860 -0.900 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.271 6.048 -2.524 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.026 7.454 -0.665 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.327 6.403 -1.189 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.698 5.269 0.989 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.663 6.717 2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.586 7.622 1.646 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.351 7.769 1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.933 4.774 1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.675 5.745 0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.786 4.256 0.212 1.00 0.00 H new HETATM 152 N DBB A 10 -0.466 4.495 -0.464 1.00 0.00 N HETATM 153 CA DBB A 10 0.848 4.447 0.174 1.00 0.00 C HETATM 154 C DBB A 10 0.808 3.670 1.491 1.00 0.00 C HETATM 155 O DBB A 10 0.540 2.469 1.513 1.00 0.00 O HETATM 156 CB DBB A 10 1.892 3.842 -0.778 1.00 0.00 C HETATM 157 CG DBB A 10 1.904 2.327 -0.818 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.121 1.938 0.177 1.00 0.00 H new HETATM 0 HG2 DBB A 10 0.930 1.964 -1.145 1.00 0.00 H new HETATM 0 HG1 DBB A 10 2.670 1.987 -1.515 1.00 0.00 H new HETATM 0 HB2 DBB A 10 2.881 4.193 -0.483 1.00 0.00 H new HETATM 0 HA DBB A 10 1.138 5.472 0.404 1.00 0.00 H new HETATM 0 H DBB A 10 -1.265 4.041 -0.021 1.00 0.00 H new ATOM 164 N LYS A 11 1.087 4.374 2.585 1.00 0.00 N ATOM 165 CA LYS A 11 1.102 3.770 3.917 1.00 0.00 C ATOM 166 C LYS A 11 -0.197 3.026 4.225 1.00 0.00 C ATOM 167 O LYS A 11 -0.230 2.163 5.102 1.00 0.00 O ATOM 168 CB LYS A 11 1.346 4.845 4.977 1.00 0.00 C ATOM 169 CG LYS A 11 2.631 5.629 4.763 1.00 0.00 C ATOM 170 CD LYS A 11 2.439 7.107 5.061 1.00 0.00 C ATOM 171 CE LYS A 11 2.083 7.886 3.804 1.00 0.00 C ATOM 172 NZ LYS A 11 3.275 8.542 3.200 1.00 0.00 N ATOM 0 H LYS A 11 1.307 5.370 2.576 1.00 0.00 H new ATOM 0 HA LYS A 11 1.913 3.042 3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.504 5.537 4.981 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.377 4.374 5.960 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.415 5.226 5.404 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.967 5.505 3.733 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.650 7.230 5.803 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.352 7.513 5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.631 7.213 3.076 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.336 8.642 4.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.989 9.062 2.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.692 9.204 3.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.978 7.819 2.946 1.00 0.00 H new ATOM 186 N ASP A 12 -1.266 3.366 3.512 1.00 0.00 N ATOM 187 CA ASP A 12 -2.560 2.725 3.728 1.00 0.00 C ATOM 188 C ASP A 12 -2.720 1.478 2.859 1.00 0.00 C ATOM 189 O ASP A 12 -3.837 1.095 2.511 1.00 0.00 O ATOM 190 CB ASP A 12 -3.692 3.712 3.439 1.00 0.00 C ATOM 191 CG ASP A 12 -4.210 4.383 4.696 1.00 0.00 C ATOM 192 OD1 ASP A 12 -3.638 5.419 5.095 1.00 0.00 O ATOM 193 OD2 ASP A 12 -5.187 3.872 5.282 1.00 0.00 O ATOM 0 H ASP A 12 -1.263 4.079 2.782 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.608 2.416 4.772 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.338 4.473 2.744 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.511 3.187 2.947 1.00 0.00 H new ATOM 198 N CYS A 13 -1.602 0.848 2.508 1.00 0.00 N ATOM 199 CA CYS A 13 -1.631 -0.353 1.680 1.00 0.00 C ATOM 200 C CYS A 13 -0.590 -1.367 2.154 1.00 0.00 C ATOM 201 O CYS A 13 0.609 -1.177 1.948 1.00 0.00 O ATOM 202 CB CYS A 13 -1.384 0.014 0.217 1.00 0.00 C ATOM 203 SG CYS A 13 -2.332 1.466 -0.345 1.00 0.00 S ATOM 0 H CYS A 13 -0.667 1.149 2.784 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.616 -0.810 1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.321 0.208 0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.639 -0.840 -0.411 1.00 0.00 H new ATOM 208 N PRO A 14 -1.035 -2.459 2.806 1.00 0.00 N ATOM 209 CA PRO A 14 -0.134 -3.501 3.317 1.00 0.00 C ATOM 210 C PRO A 14 0.655 -4.201 2.214 1.00 0.00 C ATOM 211 O PRO A 14 1.613 -4.923 2.491 1.00 0.00 O ATOM 212 CB PRO A 14 -1.077 -4.495 4.007 1.00 0.00 C ATOM 213 CG PRO A 14 -2.343 -3.741 4.236 1.00 0.00 C ATOM 214 CD PRO A 14 -2.444 -2.761 3.105 1.00 0.00 C ATOM 0 HA PRO A 14 0.623 -3.078 3.978 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.249 -5.372 3.383 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.655 -4.850 4.947 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.201 -4.413 4.249 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.324 -3.228 5.198 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.957 -3.189 2.244 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.997 -1.867 3.393 1.00 0.00 H new ATOM 222 N ASN A 15 0.254 -3.988 0.966 1.00 0.00 N ATOM 223 CA ASN A 15 0.927 -4.600 -0.164 1.00 0.00 C ATOM 224 C ASN A 15 2.140 -3.763 -0.576 1.00 0.00 C ATOM 225 O ASN A 15 2.814 -3.180 0.272 1.00 0.00 O ATOM 226 CB ASN A 15 -0.057 -4.758 -1.328 1.00 0.00 C ATOM 227 CG ASN A 15 0.209 -6.006 -2.148 1.00 0.00 C ATOM 228 OD1 ASN A 15 1.206 -6.698 -1.939 1.00 0.00 O ATOM 229 ND2 ASN A 15 -0.683 -6.301 -3.087 1.00 0.00 N ATOM 0 H ASN A 15 -0.536 -3.394 0.715 1.00 0.00 H new ATOM 0 HA ASN A 15 1.285 -5.589 0.122 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.074 -4.794 -0.937 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.006 -3.882 -1.974 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.556 -7.129 -3.669 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.495 -5.700 -3.226 1.00 0.00 H new ATOM 236 N VAL A 16 2.416 -3.707 -1.876 1.00 0.00 N ATOM 237 CA VAL A 16 3.548 -2.940 -2.387 1.00 0.00 C ATOM 238 C VAL A 16 4.835 -3.292 -1.643 1.00 0.00 C ATOM 239 O VAL A 16 5.327 -2.510 -0.828 1.00 0.00 O ATOM 240 CB VAL A 16 3.297 -1.424 -2.272 1.00 0.00 C ATOM 241 CG1 VAL A 16 4.414 -0.643 -2.949 1.00 0.00 C ATOM 242 CG2 VAL A 16 1.945 -1.059 -2.868 1.00 0.00 C ATOM 0 H VAL A 16 1.871 -4.184 -2.595 1.00 0.00 H new ATOM 0 HA VAL A 16 3.659 -3.203 -3.439 1.00 0.00 H new ATOM 0 HB VAL A 16 3.287 -1.156 -1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.218 0.425 -2.857 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.365 -0.880 -2.472 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.460 -0.914 -4.004 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.786 0.015 -2.778 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.923 -1.342 -3.920 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.157 -1.589 -2.333 1.00 0.00 H new ATOM 252 N ILE A 17 5.373 -4.475 -1.925 1.00 0.00 N ATOM 253 CA ILE A 17 6.595 -4.932 -1.284 1.00 0.00 C ATOM 254 C ILE A 17 7.611 -5.407 -2.316 1.00 0.00 C ATOM 255 O ILE A 17 7.301 -6.232 -3.175 1.00 0.00 O ATOM 256 CB ILE A 17 6.316 -6.078 -0.293 1.00 0.00 C ATOM 257 CG1 ILE A 17 5.287 -7.051 -0.872 1.00 0.00 C ATOM 258 CG2 ILE A 17 5.838 -5.521 1.040 1.00 0.00 C ATOM 259 CD1 ILE A 17 5.555 -8.497 -0.515 1.00 0.00 C ATOM 0 H ILE A 17 4.978 -5.134 -2.596 1.00 0.00 H new ATOM 0 HA ILE A 17 7.003 -4.081 -0.739 1.00 0.00 H new ATOM 0 HB ILE A 17 7.244 -6.624 -0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.295 -6.774 -0.514 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.273 -6.950 -1.957 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.645 -6.343 1.730 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.605 -4.869 1.458 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.921 -4.952 0.889 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.786 -9.130 -0.959 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.532 -8.791 -0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.539 -8.613 0.569 1.00 0.00 H new ATOM 271 N SER A 18 8.826 -4.878 -2.224 1.00 0.00 N ATOM 272 CA SER A 18 9.894 -5.244 -3.150 1.00 0.00 C ATOM 273 C SER A 18 9.543 -4.843 -4.580 1.00 0.00 C ATOM 274 O SER A 18 10.068 -5.406 -5.539 1.00 0.00 O ATOM 275 CB SER A 18 10.167 -6.748 -3.081 1.00 0.00 C ATOM 276 OG SER A 18 11.399 -7.072 -3.700 1.00 0.00 O ATOM 0 H SER A 18 9.097 -4.194 -1.518 1.00 0.00 H new ATOM 0 HA SER A 18 10.794 -4.705 -2.854 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.184 -7.070 -2.040 1.00 0.00 H new ATOM 0 HB3 SER A 18 9.357 -7.290 -3.569 1.00 0.00 H new ATOM 0 HG SER A 18 11.448 -6.639 -4.578 1.00 0.00 H new ATOM 282 N SER A 19 8.649 -3.868 -4.714 1.00 0.00 N ATOM 283 CA SER A 19 8.225 -3.393 -6.025 1.00 0.00 C ATOM 284 C SER A 19 8.194 -1.868 -6.070 1.00 0.00 C ATOM 285 O SER A 19 7.481 -1.277 -6.879 1.00 0.00 O ATOM 286 CB SER A 19 6.843 -3.947 -6.361 1.00 0.00 C ATOM 287 OG SER A 19 6.210 -4.476 -5.210 1.00 0.00 O ATOM 0 H SER A 19 8.204 -3.392 -3.929 1.00 0.00 H new ATOM 0 HA SER A 19 8.946 -3.745 -6.763 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.226 -3.157 -6.788 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.935 -4.725 -7.119 1.00 0.00 H new ATOM 0 HG SER A 19 5.326 -4.823 -5.453 1.00 0.00 H new ATOM 293 N ILE A 20 8.969 -1.243 -5.193 1.00 0.00 N ATOM 294 CA ILE A 20 9.038 0.210 -5.119 1.00 0.00 C ATOM 295 C ILE A 20 7.683 0.803 -4.734 1.00 0.00 C ATOM 296 O ILE A 20 6.648 0.442 -5.294 1.00 0.00 O ATOM 297 CB ILE A 20 9.560 0.821 -6.447 1.00 0.00 C ATOM 298 CG1 ILE A 20 10.665 1.838 -6.147 1.00 0.00 C ATOM 299 CG2 ILE A 20 8.442 1.463 -7.268 1.00 0.00 C ATOM 300 CD1 ILE A 20 11.079 2.671 -7.344 1.00 0.00 C ATOM 0 H ILE A 20 9.563 -1.725 -4.518 1.00 0.00 H new ATOM 0 HA ILE A 20 9.752 0.468 -4.337 1.00 0.00 H new ATOM 0 HB ILE A 20 9.967 0.010 -7.051 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.326 2.504 -5.354 1.00 0.00 H new ATOM 0 HG13 ILE A 20 11.538 1.308 -5.767 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.857 1.876 -8.187 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.693 0.710 -7.514 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.978 2.261 -6.689 1.00 0.00 H new ATOM 0 HD11 ILE A 20 11.865 3.366 -7.049 1.00 0.00 H new ATOM 0 HD12 ILE A 20 11.451 2.016 -8.132 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.219 3.230 -7.713 1.00 0.00 H new ATOM 312 N CYS A 21 7.706 1.707 -3.764 1.00 0.00 N ATOM 313 CA CYS A 21 6.489 2.351 -3.284 1.00 0.00 C ATOM 314 C CYS A 21 6.031 3.457 -4.242 1.00 0.00 C ATOM 315 O CYS A 21 4.960 4.039 -4.067 1.00 0.00 O ATOM 316 CB CYS A 21 6.720 2.890 -1.868 1.00 0.00 C ATOM 317 SG CYS A 21 5.420 4.005 -1.247 1.00 0.00 S ATOM 0 H CYS A 21 8.557 2.012 -3.292 1.00 0.00 H new ATOM 0 HA CYS A 21 5.687 1.614 -3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.811 2.046 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.672 3.420 -1.848 1.00 0.00 H new ATOM 322 N ALA A 22 6.838 3.725 -5.269 1.00 0.00 N ATOM 323 CA ALA A 22 6.510 4.740 -6.271 1.00 0.00 C ATOM 324 C ALA A 22 6.732 6.150 -5.739 1.00 0.00 C ATOM 325 O ALA A 22 5.862 6.721 -5.082 1.00 0.00 O ATOM 326 CB ALA A 22 5.073 4.577 -6.748 1.00 0.00 C ATOM 0 H ALA A 22 7.727 3.251 -5.429 1.00 0.00 H new ATOM 0 HA ALA A 22 7.183 4.593 -7.116 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.848 5.341 -7.493 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.947 3.589 -7.192 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.394 4.684 -5.902 1.00 0.00 H new ATOM 332 N GLY A 23 7.899 6.709 -6.038 1.00 0.00 N ATOM 333 CA GLY A 23 8.214 8.051 -5.590 1.00 0.00 C ATOM 334 C GLY A 23 9.707 8.319 -5.569 1.00 0.00 C ATOM 335 O GLY A 23 10.319 8.381 -4.503 1.00 0.00 O ATOM 0 H GLY A 23 8.633 6.256 -6.583 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.727 8.773 -6.245 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.807 8.202 -4.590 1.00 0.00 H new ATOM 339 N THR A 24 10.294 8.478 -6.751 1.00 0.00 N ATOM 340 CA THR A 24 11.724 8.739 -6.864 1.00 0.00 C ATOM 341 C THR A 24 12.536 7.599 -6.258 1.00 0.00 C ATOM 342 O THR A 24 12.032 6.836 -5.433 1.00 0.00 O ATOM 343 CB THR A 24 12.081 10.056 -6.173 1.00 0.00 C ATOM 344 OG1 THR A 24 11.034 10.999 -6.322 1.00 0.00 O ATOM 345 CG2 THR A 24 13.348 10.689 -6.705 1.00 0.00 C ATOM 0 H THR A 24 9.802 8.431 -7.643 1.00 0.00 H new ATOM 0 HA THR A 24 11.970 8.814 -7.923 1.00 0.00 H new ATOM 0 HB THR A 24 12.237 9.799 -5.125 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.408 11.905 -6.327 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.542 11.619 -6.171 1.00 0.00 H new ATOM 0 HG22 THR A 24 14.185 10.006 -6.560 1.00 0.00 H new ATOM 0 HG23 THR A 24 13.231 10.899 -7.768 1.00 0.00 H new ATOM 353 N ILE A 25 13.793 7.487 -6.672 1.00 0.00 N ATOM 354 CA ILE A 25 14.672 6.438 -6.168 1.00 0.00 C ATOM 355 C ILE A 25 15.615 6.980 -5.098 1.00 0.00 C ATOM 356 O ILE A 25 16.777 6.582 -5.019 1.00 0.00 O ATOM 357 CB ILE A 25 15.507 5.808 -7.302 1.00 0.00 C ATOM 358 CG1 ILE A 25 14.636 5.566 -8.537 1.00 0.00 C ATOM 359 CG2 ILE A 25 16.140 4.507 -6.832 1.00 0.00 C ATOM 360 CD1 ILE A 25 13.502 4.595 -8.296 1.00 0.00 C ATOM 0 H ILE A 25 14.226 8.109 -7.355 1.00 0.00 H new ATOM 0 HA ILE A 25 14.032 5.672 -5.732 1.00 0.00 H new ATOM 0 HB ILE A 25 16.303 6.501 -7.574 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.224 6.517 -8.873 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.262 5.187 -9.345 1.00 0.00 H new ATOM 0 HG21 ILE A 25 16.726 4.074 -7.643 1.00 0.00 H new ATOM 0 HG22 ILE A 25 16.790 4.706 -5.980 1.00 0.00 H new ATOM 0 HG23 ILE A 25 15.358 3.808 -6.536 1.00 0.00 H new ATOM 0 HD11 ILE A 25 12.927 4.472 -9.214 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.908 3.631 -7.990 1.00 0.00 H new ATOM 0 HD13 ILE A 25 12.853 4.982 -7.510 1.00 0.00 H new ATOM 372 N ILE A 26 15.104 7.891 -4.275 1.00 0.00 N ATOM 373 CA ILE A 26 15.899 8.488 -3.209 1.00 0.00 C ATOM 374 C ILE A 26 15.972 7.566 -1.995 1.00 0.00 C ATOM 375 O ILE A 26 17.041 7.368 -1.417 1.00 0.00 O ATOM 376 CB ILE A 26 15.326 9.854 -2.776 1.00 0.00 C ATOM 377 CG1 ILE A 26 16.254 10.522 -1.759 1.00 0.00 C ATOM 378 CG2 ILE A 26 13.927 9.689 -2.198 1.00 0.00 C ATOM 379 CD1 ILE A 26 16.095 12.025 -1.692 1.00 0.00 C ATOM 0 H ILE A 26 14.144 8.231 -4.326 1.00 0.00 H new ATOM 0 HA ILE A 26 16.903 8.637 -3.607 1.00 0.00 H new ATOM 0 HB ILE A 26 15.258 10.495 -3.655 1.00 0.00 H new ATOM 0 HG12 ILE A 26 16.062 10.100 -0.772 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.287 10.285 -2.012 1.00 0.00 H new ATOM 0 HG21 ILE A 26 13.540 10.663 -1.898 1.00 0.00 H new ATOM 0 HG22 ILE A 26 13.271 9.254 -2.952 1.00 0.00 H new ATOM 0 HG23 ILE A 26 13.967 9.032 -1.329 1.00 0.00 H new ATOM 0 HD11 ILE A 26 16.783 12.431 -0.951 1.00 0.00 H new ATOM 0 HD12 ILE A 26 16.315 12.458 -2.668 1.00 0.00 H new ATOM 0 HD13 ILE A 26 15.071 12.270 -1.409 1.00 0.00 H new ATOM 391 N THR A 27 14.830 7.002 -1.616 1.00 0.00 N ATOM 392 CA THR A 27 14.764 6.099 -0.473 1.00 0.00 C ATOM 393 C THR A 27 13.655 5.068 -0.659 1.00 0.00 C ATOM 394 O THR A 27 13.921 3.911 -0.986 1.00 0.00 O ATOM 395 CB THR A 27 14.540 6.892 0.818 1.00 0.00 C ATOM 396 OG1 THR A 27 15.598 7.808 1.033 1.00 0.00 O ATOM 397 CG2 THR A 27 14.435 6.017 2.049 1.00 0.00 C ATOM 0 H THR A 27 13.937 7.155 -2.084 1.00 0.00 H new ATOM 0 HA THR A 27 15.714 5.570 -0.401 1.00 0.00 H new ATOM 0 HB THR A 27 13.591 7.409 0.677 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.436 8.306 1.861 1.00 0.00 H new ATOM 0 HG21 THR A 27 14.277 6.642 2.928 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.596 5.330 1.937 1.00 0.00 H new ATOM 0 HG23 THR A 27 15.356 5.447 2.170 1.00 0.00 H new ATOM 405 N ALA A 28 12.412 5.492 -0.451 1.00 0.00 N ATOM 406 CA ALA A 28 11.268 4.601 -0.601 1.00 0.00 C ATOM 407 C ALA A 28 10.301 5.124 -1.655 1.00 0.00 C ATOM 408 O ALA A 28 10.164 4.541 -2.731 1.00 0.00 O ATOM 409 CB ALA A 28 10.556 4.429 0.732 1.00 0.00 C ATOM 0 H ALA A 28 12.172 6.445 -0.179 1.00 0.00 H new ATOM 0 HA ALA A 28 11.635 3.630 -0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.704 3.761 0.606 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.246 4.003 1.461 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.208 5.399 1.086 1.00 0.00 H new ATOM 415 N CYS A 29 9.630 6.223 -1.337 1.00 0.00 N ATOM 416 CA CYS A 29 8.673 6.826 -2.249 1.00 0.00 C ATOM 417 C CYS A 29 8.217 8.193 -1.738 1.00 0.00 C ATOM 418 O CYS A 29 7.620 8.300 -0.666 1.00 0.00 O ATOM 419 CB CYS A 29 7.476 5.894 -2.426 1.00 0.00 C ATOM 420 SG CYS A 29 6.407 5.749 -0.954 1.00 0.00 S ATOM 0 H CYS A 29 9.733 6.715 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 29 9.156 6.976 -3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.875 6.250 -3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.840 4.902 -2.694 1.00 0.00 H new ATOM 425 N LYS A 30 8.505 9.237 -2.506 1.00 0.00 N ATOM 426 CA LYS A 30 8.121 10.591 -2.126 1.00 0.00 C ATOM 427 C LYS A 30 6.603 10.726 -2.052 1.00 0.00 C ATOM 428 O LYS A 30 6.079 11.556 -1.310 1.00 0.00 O ATOM 429 CB LYS A 30 8.694 11.606 -3.120 1.00 0.00 C ATOM 430 CG LYS A 30 9.898 12.366 -2.585 1.00 0.00 C ATOM 431 CD LYS A 30 10.649 13.076 -3.699 1.00 0.00 C ATOM 432 CE LYS A 30 11.269 14.376 -3.211 1.00 0.00 C ATOM 433 NZ LYS A 30 12.237 14.934 -4.195 1.00 0.00 N ATOM 0 H LYS A 30 9.002 9.172 -3.394 1.00 0.00 H new ATOM 0 HA LYS A 30 8.532 10.795 -1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.980 11.086 -4.034 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.915 12.319 -3.389 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.569 13.095 -1.844 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.569 11.674 -2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.430 12.422 -4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.968 13.284 -4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.481 15.106 -3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.776 14.202 -2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.637 15.820 -3.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.003 14.249 -4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.748 15.124 -5.093 1.00 0.00 H new ATOM 447 N ASN A 31 5.902 9.904 -2.827 1.00 0.00 N ATOM 448 CA ASN A 31 4.444 9.928 -2.849 1.00 0.00 C ATOM 449 C ASN A 31 3.892 8.720 -3.597 1.00 0.00 C ATOM 450 O ASN A 31 4.180 8.523 -4.776 1.00 0.00 O ATOM 451 CB ASN A 31 3.945 11.219 -3.501 1.00 0.00 C ATOM 452 CG ASN A 31 4.592 11.477 -4.847 1.00 0.00 C ATOM 453 OD1 ASN A 31 5.424 10.696 -5.309 1.00 0.00 O ATOM 454 ND2 ASN A 31 4.215 12.580 -5.485 1.00 0.00 N ATOM 0 H ASN A 31 6.321 9.212 -3.449 1.00 0.00 H new ATOM 0 HA ASN A 31 4.088 9.888 -1.819 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.864 11.165 -3.626 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.148 12.059 -2.837 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.619 12.807 -6.394 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.522 13.200 -5.066 1.00 0.00 H new ATOM 461 N CYS A 32 3.095 7.912 -2.902 1.00 0.00 N ATOM 462 CA CYS A 32 2.501 6.721 -3.501 1.00 0.00 C ATOM 463 C CYS A 32 1.732 7.072 -4.772 1.00 0.00 C ATOM 464 O CYS A 32 1.901 6.430 -5.808 1.00 0.00 O ATOM 465 CB CYS A 32 1.568 6.033 -2.501 1.00 0.00 C ATOM 466 SG CYS A 32 1.640 4.215 -2.544 1.00 0.00 S ATOM 0 H CYS A 32 2.846 8.061 -1.924 1.00 0.00 H new ATOM 0 HA CYS A 32 3.309 6.039 -3.765 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.818 6.372 -1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.544 6.350 -2.699 1.00 0.00 H new ATOM 471 N ALA A 33 0.888 8.095 -4.684 1.00 0.00 N ATOM 472 CA ALA A 33 0.096 8.532 -5.826 1.00 0.00 C ATOM 473 C ALA A 33 0.340 10.005 -6.133 1.00 0.00 C ATOM 474 O ALA A 33 -0.422 10.575 -6.942 1.00 0.00 O ATOM 475 CB ALA A 33 -1.384 8.284 -5.568 1.00 0.00 C ATOM 476 OXT ALA A 33 1.293 10.577 -5.563 1.00 0.00 O ATOM 0 H ALA A 33 0.736 8.636 -3.833 1.00 0.00 H new ATOM 0 HA ALA A 33 0.406 7.951 -6.694 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.964 8.615 -6.429 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.552 7.219 -5.405 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.697 8.840 -4.684 1.00 0.00 H new TER 482 ALA A 33