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+ 175:sc= 0 (180deg=-0.0279) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -3.31 K(o=-3.3,f=-9.2!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.306 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.131 USER MOD Single : A 27 THR OG1 : rot 140:sc= -0.432 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.385 K(o=-0.39,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.141 14.741 -5.779 1.00 0.00 N ATOM 2 CA ALA A 1 -10.613 15.550 -4.650 1.00 0.00 C ATOM 3 C ALA A 1 -10.373 14.684 -3.419 1.00 0.00 C ATOM 4 O ALA A 1 -9.254 14.601 -2.915 1.00 0.00 O ATOM 5 CB ALA A 1 -11.577 16.679 -4.318 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.295 15.355 -6.604 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.456 13.998 -6.024 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.042 14.303 -5.500 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.657 15.976 -4.956 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.180 17.265 -3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.700 17.321 -5.190 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.543 16.261 -4.036 1.00 0.00 H new ATOM 13 N ASP A 2 -11.432 14.040 -2.940 1.00 0.00 N ATOM 14 CA ASP A 2 -11.336 13.179 -1.767 1.00 0.00 C ATOM 15 C ASP A 2 -10.723 11.831 -2.130 1.00 0.00 C ATOM 16 O ASP A 2 -10.576 11.500 -3.308 1.00 0.00 O ATOM 17 CB ASP A 2 -12.718 12.973 -1.144 1.00 0.00 C ATOM 18 CG ASP A 2 -13.435 14.283 -0.882 1.00 0.00 C ATOM 19 OD1 ASP A 2 -13.074 14.972 0.096 1.00 0.00 O ATOM 20 OD2 ASP A 2 -14.357 14.620 -1.654 1.00 0.00 O ATOM 0 H ASP A 2 -12.366 14.098 -3.346 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.688 13.669 -1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.324 12.356 -1.808 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.613 12.426 -0.207 1.00 0.00 H new ATOM 25 N ARG A 3 -10.363 11.056 -1.112 1.00 0.00 N ATOM 26 CA ARG A 3 -9.764 9.744 -1.323 1.00 0.00 C ATOM 27 C ARG A 3 -10.784 8.633 -1.093 1.00 0.00 C ATOM 28 O ARG A 3 -11.336 8.501 -0.001 1.00 0.00 O ATOM 29 CB ARG A 3 -8.566 9.553 -0.390 1.00 0.00 C ATOM 30 CG ARG A 3 -8.856 9.924 1.056 1.00 0.00 C ATOM 31 CD ARG A 3 -8.251 11.271 1.423 1.00 0.00 C ATOM 32 NE ARG A 3 -6.804 11.292 1.230 1.00 0.00 N ATOM 33 CZ ARG A 3 -5.937 10.693 2.043 1.00 0.00 C ATOM 34 NH1 ARG A 3 -6.367 10.026 3.108 1.00 0.00 N ATOM 35 NH2 ARG A 3 -4.636 10.757 1.792 1.00 0.00 N ATOM 0 H ARG A 3 -10.476 11.315 -0.132 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.425 9.690 -2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.246 8.512 -0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.734 10.157 -0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.934 9.954 1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.457 9.154 1.716 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.709 12.052 0.816 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.481 11.500 2.463 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.435 11.796 0.424 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.366 9.971 3.306 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.698 9.569 3.728 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.299 11.266 0.975 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -3.973 10.297 2.416 1.00 0.00 H new ATOM 49 N GLY A 4 -11.027 7.836 -2.129 1.00 0.00 N ATOM 50 CA GLY A 4 -11.978 6.745 -2.020 1.00 0.00 C ATOM 51 C GLY A 4 -11.443 5.588 -1.199 1.00 0.00 C ATOM 52 O GLY A 4 -10.865 5.792 -0.132 1.00 0.00 O ATOM 0 H GLY A 4 -10.582 7.926 -3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.898 7.113 -1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.235 6.390 -3.018 1.00 0.00 H new ATOM 56 N TRP A 5 -11.632 4.371 -1.699 1.00 0.00 N ATOM 57 CA TRP A 5 -11.161 3.179 -1.005 1.00 0.00 C ATOM 58 C TRP A 5 -9.647 3.041 -1.136 1.00 0.00 C ATOM 59 O TRP A 5 -8.982 3.911 -1.700 1.00 0.00 O ATOM 60 CB TRP A 5 -11.850 1.931 -1.564 1.00 0.00 C ATOM 61 CG TRP A 5 -11.719 1.796 -3.049 1.00 0.00 C ATOM 62 CD1 TRP A 5 -10.562 1.805 -3.776 1.00 0.00 C ATOM 63 CD2 TRP A 5 -12.784 1.633 -3.993 1.00 0.00 C ATOM 64 NE1 TRP A 5 -10.844 1.659 -5.112 1.00 0.00 N ATOM 65 CE2 TRP A 5 -12.200 1.551 -5.272 1.00 0.00 C ATOM 66 CE3 TRP A 5 -14.175 1.546 -3.882 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -12.959 1.388 -6.428 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -14.927 1.385 -5.030 1.00 0.00 C ATOM 69 CH2 TRP A 5 -14.318 1.307 -6.288 1.00 0.00 C ATOM 0 H TRP A 5 -12.108 4.185 -2.582 1.00 0.00 H new ATOM 0 HA TRP A 5 -11.411 3.279 0.051 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -11.427 1.047 -1.087 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -12.907 1.960 -1.301 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.571 1.911 -3.361 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.155 1.635 -5.864 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -14.654 1.604 -2.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -12.492 1.328 -7.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -16.002 1.318 -4.955 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -14.933 1.180 -7.166 1.00 0.00 H new ATOM 80 N ILE A 6 -9.109 1.943 -0.614 1.00 0.00 N ATOM 81 CA ILE A 6 -7.673 1.694 -0.676 1.00 0.00 C ATOM 82 C ILE A 6 -7.269 1.124 -2.031 1.00 0.00 C ATOM 83 O ILE A 6 -7.633 0.000 -2.376 1.00 0.00 O ATOM 84 CB ILE A 6 -7.222 0.721 0.431 1.00 0.00 C ATOM 85 CG1 ILE A 6 -7.969 -0.610 0.312 1.00 0.00 C ATOM 86 CG2 ILE A 6 -7.443 1.340 1.802 1.00 0.00 C ATOM 87 CD1 ILE A 6 -7.114 -1.734 -0.230 1.00 0.00 C ATOM 0 H ILE A 6 -9.645 1.213 -0.144 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.181 2.656 -0.528 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.156 0.526 0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.349 -0.894 1.293 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.834 -0.476 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.120 0.641 2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.866 2.261 1.883 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.502 1.562 1.934 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.707 -2.647 -0.288 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.755 -1.471 -1.225 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.263 -1.895 0.432 1.00 0.00 H new ATOM 99 N LYS A 7 -6.511 1.906 -2.793 1.00 0.00 N ATOM 100 CA LYS A 7 -6.053 1.477 -4.110 1.00 0.00 C ATOM 101 C LYS A 7 -4.576 1.806 -4.303 1.00 0.00 C ATOM 102 O LYS A 7 -4.130 2.078 -5.418 1.00 0.00 O ATOM 103 CB LYS A 7 -6.885 2.144 -5.207 1.00 0.00 C ATOM 104 CG LYS A 7 -6.742 3.657 -5.246 1.00 0.00 C ATOM 105 CD LYS A 7 -8.021 4.325 -5.726 1.00 0.00 C ATOM 106 CE LYS A 7 -8.321 5.591 -4.937 1.00 0.00 C ATOM 107 NZ LYS A 7 -7.243 6.607 -5.087 1.00 0.00 N ATOM 0 H LYS A 7 -6.201 2.839 -2.522 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.179 0.396 -4.178 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.591 1.735 -6.174 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.935 1.891 -5.060 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.489 4.025 -4.252 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.918 3.929 -5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.930 4.568 -6.785 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.854 3.629 -5.629 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.267 6.013 -5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.441 5.342 -3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.524 7.485 -4.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.364 6.245 -4.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.087 6.802 -6.097 1.00 0.00 H new HETATM 121 N DBB A 8 -3.824 1.780 -3.208 1.00 0.00 N HETATM 122 CA DBB A 8 -2.396 2.076 -3.251 1.00 0.00 C HETATM 123 C DBB A 8 -2.155 3.581 -3.144 1.00 0.00 C HETATM 124 O DBB A 8 -1.360 4.145 -3.895 1.00 0.00 O HETATM 125 CB DBB A 8 -1.675 1.331 -2.128 1.00 0.00 C HETATM 126 CG DBB A 8 -0.225 1.736 -1.950 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.324 1.538 -2.871 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.170 2.799 -1.717 1.00 0.00 H new HETATM 0 HG1 DBB A 8 0.215 1.162 -1.134 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -1.720 0.261 -2.329 1.00 0.00 H new HETATM 0 HA DBB A 8 -1.996 1.738 -4.207 1.00 0.00 H new ATOM 133 N LEU A 9 -2.858 4.227 -2.219 1.00 0.00 N ATOM 134 CA LEU A 9 -2.730 5.670 -2.034 1.00 0.00 C ATOM 135 C LEU A 9 -1.679 6.033 -0.983 1.00 0.00 C ATOM 136 O LEU A 9 -1.439 7.213 -0.728 1.00 0.00 O ATOM 137 CB LEU A 9 -4.091 6.286 -1.665 1.00 0.00 C ATOM 138 CG LEU A 9 -4.516 6.171 -0.193 1.00 0.00 C ATOM 139 CD1 LEU A 9 -4.261 4.771 0.346 1.00 0.00 C ATOM 140 CD2 LEU A 9 -3.798 7.212 0.656 1.00 0.00 C ATOM 0 H LEU A 9 -3.520 3.777 -1.587 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.392 6.086 -2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.072 7.342 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.858 5.814 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.588 6.360 -0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.572 4.721 1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.830 4.047 -0.237 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.198 4.541 0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.113 7.114 1.695 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.721 7.058 0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.046 8.210 0.295 1.00 0.00 H new HETATM 152 N DBB A 10 -1.050 5.029 -0.374 1.00 0.00 N HETATM 153 CA DBB A 10 -0.032 5.288 0.640 1.00 0.00 C HETATM 154 C DBB A 10 0.352 4.016 1.392 1.00 0.00 C HETATM 155 O DBB A 10 -0.067 2.915 1.035 1.00 0.00 O HETATM 156 CB DBB A 10 1.205 5.910 -0.011 1.00 0.00 C HETATM 157 CG DBB A 10 2.205 6.488 0.971 1.00 0.00 C HETATM 0 HG3 DBB A 10 1.727 7.272 1.558 1.00 0.00 H new HETATM 0 HG2 DBB A 10 2.558 5.700 1.637 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.050 6.908 0.425 1.00 0.00 H new HETATM 0 HB2 DBB A 10 0.885 6.699 -0.692 1.00 0.00 H new HETATM 0 HA DBB A 10 -0.451 5.986 1.365 1.00 0.00 H new HETATM 0 H DBB A 10 -1.412 4.084 -0.504 1.00 0.00 H new ATOM 164 N LYS A 11 1.160 4.185 2.435 1.00 0.00 N ATOM 165 CA LYS A 11 1.621 3.067 3.252 1.00 0.00 C ATOM 166 C LYS A 11 0.457 2.358 3.938 1.00 0.00 C ATOM 167 O LYS A 11 0.580 1.204 4.347 1.00 0.00 O ATOM 168 CB LYS A 11 2.619 3.560 4.301 1.00 0.00 C ATOM 169 CG LYS A 11 3.864 4.196 3.705 1.00 0.00 C ATOM 170 CD LYS A 11 5.089 3.936 4.567 1.00 0.00 C ATOM 171 CE LYS A 11 5.312 5.053 5.573 1.00 0.00 C ATOM 172 NZ LYS A 11 5.615 4.525 6.933 1.00 0.00 N ATOM 0 H LYS A 11 1.511 5.094 2.736 1.00 0.00 H new ATOM 0 HA LYS A 11 2.110 2.351 2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.125 4.285 4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.916 2.721 4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.032 3.801 2.703 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.711 5.270 3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.970 2.989 5.094 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.968 3.838 3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.135 5.685 5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.424 5.683 5.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.760 5.319 7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.819 3.943 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.477 3.944 6.896 1.00 0.00 H new ATOM 186 N ASP A 12 -0.672 3.049 4.062 1.00 0.00 N ATOM 187 CA ASP A 12 -1.849 2.469 4.699 1.00 0.00 C ATOM 188 C ASP A 12 -2.316 1.231 3.937 1.00 0.00 C ATOM 189 O ASP A 12 -3.018 0.381 4.484 1.00 0.00 O ATOM 190 CB ASP A 12 -2.979 3.498 4.768 1.00 0.00 C ATOM 191 CG ASP A 12 -4.200 2.967 5.494 1.00 0.00 C ATOM 192 OD1 ASP A 12 -4.211 3.002 6.743 1.00 0.00 O ATOM 193 OD2 ASP A 12 -5.146 2.517 4.814 1.00 0.00 O ATOM 0 H ASP A 12 -0.797 4.006 3.732 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.579 2.174 5.713 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.620 4.394 5.274 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.260 3.793 3.757 1.00 0.00 H new ATOM 198 N CYS A 13 -1.913 1.138 2.673 1.00 0.00 N ATOM 199 CA CYS A 13 -2.278 0.005 1.832 1.00 0.00 C ATOM 200 C CYS A 13 -1.783 -1.306 2.440 1.00 0.00 C ATOM 201 O CYS A 13 -0.577 -1.547 2.509 1.00 0.00 O ATOM 202 CB CYS A 13 -1.687 0.187 0.433 1.00 0.00 C ATOM 203 SG CYS A 13 -2.346 1.628 -0.464 1.00 0.00 S ATOM 0 H CYS A 13 -1.332 1.836 2.209 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.365 -0.038 1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.605 0.287 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.880 -0.712 -0.152 1.00 0.00 H new ATOM 208 N PRO A 14 -2.705 -2.178 2.888 1.00 0.00 N ATOM 209 CA PRO A 14 -2.340 -3.467 3.488 1.00 0.00 C ATOM 210 C PRO A 14 -1.453 -4.299 2.572 1.00 0.00 C ATOM 211 O PRO A 14 -0.725 -5.181 3.028 1.00 0.00 O ATOM 212 CB PRO A 14 -3.689 -4.160 3.704 1.00 0.00 C ATOM 213 CG PRO A 14 -4.683 -3.054 3.764 1.00 0.00 C ATOM 214 CD PRO A 14 -4.166 -1.983 2.846 1.00 0.00 C ATOM 0 HA PRO A 14 -1.764 -3.340 4.404 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.914 -4.849 2.890 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.691 -4.743 4.625 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.668 -3.397 3.448 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.788 -2.678 4.782 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.558 -2.096 1.835 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.449 -0.988 3.189 1.00 0.00 H new ATOM 222 N ASN A 15 -1.515 -4.004 1.281 1.00 0.00 N ATOM 223 CA ASN A 15 -0.720 -4.708 0.284 1.00 0.00 C ATOM 224 C ASN A 15 -1.037 -4.190 -1.110 1.00 0.00 C ATOM 225 O ASN A 15 -2.192 -3.916 -1.438 1.00 0.00 O ATOM 226 CB ASN A 15 -0.977 -6.214 0.342 1.00 0.00 C ATOM 227 CG ASN A 15 0.077 -6.955 1.140 1.00 0.00 C ATOM 228 OD1 ASN A 15 1.001 -6.350 1.684 1.00 0.00 O ATOM 229 ND2 ASN A 15 -0.055 -8.275 1.212 1.00 0.00 N ATOM 0 H ASN A 15 -2.114 -3.274 0.896 1.00 0.00 H new ATOM 0 HA ASN A 15 0.331 -4.524 0.506 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.956 -6.395 0.785 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -1.007 -6.613 -0.672 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.625 -8.828 1.734 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.837 -8.736 0.746 1.00 0.00 H new ATOM 236 N VAL A 16 -0.004 -4.058 -1.926 1.00 0.00 N ATOM 237 CA VAL A 16 -0.163 -3.572 -3.288 1.00 0.00 C ATOM 238 C VAL A 16 0.049 -4.693 -4.301 1.00 0.00 C ATOM 239 O VAL A 16 1.178 -4.970 -4.706 1.00 0.00 O ATOM 240 CB VAL A 16 0.823 -2.432 -3.588 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.540 -1.823 -4.953 1.00 0.00 C ATOM 242 CG2 VAL A 16 0.761 -1.374 -2.496 1.00 0.00 C ATOM 0 H VAL A 16 0.957 -4.281 -1.668 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.183 -3.197 -3.376 1.00 0.00 H new ATOM 0 HB VAL A 16 1.832 -2.843 -3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.249 -1.018 -5.146 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.643 -2.589 -5.722 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.475 -1.425 -4.971 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.465 -0.574 -2.724 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.248 -0.965 -2.443 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.021 -1.824 -1.538 1.00 0.00 H new ATOM 252 N ILE A 17 -1.043 -5.330 -4.708 1.00 0.00 N ATOM 253 CA ILE A 17 -0.975 -6.418 -5.677 1.00 0.00 C ATOM 254 C ILE A 17 -1.224 -5.911 -7.096 1.00 0.00 C ATOM 255 O ILE A 17 -1.525 -6.691 -7.999 1.00 0.00 O ATOM 256 CB ILE A 17 -2.000 -7.522 -5.355 1.00 0.00 C ATOM 257 CG1 ILE A 17 -1.950 -7.881 -3.868 1.00 0.00 C ATOM 258 CG2 ILE A 17 -1.742 -8.751 -6.213 1.00 0.00 C ATOM 259 CD1 ILE A 17 -2.962 -8.932 -3.465 1.00 0.00 C ATOM 0 H ILE A 17 -1.985 -5.112 -4.383 1.00 0.00 H new ATOM 0 HA ILE A 17 0.031 -6.833 -5.613 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.998 -7.147 -5.583 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.950 -8.238 -3.622 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.120 -6.980 -3.279 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.474 -9.522 -5.974 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.827 -8.484 -7.266 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.739 -9.129 -6.015 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.869 -9.136 -2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.968 -8.570 -3.679 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.779 -9.848 -4.027 1.00 0.00 H new ATOM 271 N SER A 18 -1.095 -4.601 -7.286 1.00 0.00 N ATOM 272 CA SER A 18 -1.306 -3.994 -8.596 1.00 0.00 C ATOM 273 C SER A 18 -0.007 -3.405 -9.137 1.00 0.00 C ATOM 274 O SER A 18 0.452 -3.780 -10.216 1.00 0.00 O ATOM 275 CB SER A 18 -2.377 -2.905 -8.510 1.00 0.00 C ATOM 276 OG SER A 18 -1.955 -1.838 -7.677 1.00 0.00 O ATOM 0 H SER A 18 -0.846 -3.940 -6.550 1.00 0.00 H new ATOM 0 HA SER A 18 -1.644 -4.772 -9.280 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.596 -2.526 -9.508 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.302 -3.330 -8.121 1.00 0.00 H new ATOM 0 HG SER A 18 -2.656 -1.155 -7.640 1.00 0.00 H new ATOM 282 N SER A 19 0.580 -2.482 -8.383 1.00 0.00 N ATOM 283 CA SER A 19 1.827 -1.845 -8.792 1.00 0.00 C ATOM 284 C SER A 19 2.984 -2.845 -8.746 1.00 0.00 C ATOM 285 O SER A 19 3.204 -3.588 -9.704 1.00 0.00 O ATOM 286 CB SER A 19 2.123 -0.633 -7.902 1.00 0.00 C ATOM 287 OG SER A 19 1.234 0.434 -8.183 1.00 0.00 O ATOM 0 H SER A 19 0.214 -2.159 -7.488 1.00 0.00 H new ATOM 0 HA SER A 19 1.718 -1.500 -9.820 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.035 -0.917 -6.853 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.151 -0.305 -8.058 1.00 0.00 H new ATOM 0 HG SER A 19 1.442 1.195 -7.601 1.00 0.00 H new ATOM 293 N ILE A 20 3.723 -2.865 -7.639 1.00 0.00 N ATOM 294 CA ILE A 20 4.847 -3.778 -7.492 1.00 0.00 C ATOM 295 C ILE A 20 4.670 -4.685 -6.273 1.00 0.00 C ATOM 296 O ILE A 20 3.749 -5.502 -6.242 1.00 0.00 O ATOM 297 CB ILE A 20 6.180 -3.008 -7.424 1.00 0.00 C ATOM 298 CG1 ILE A 20 6.289 -2.069 -8.623 1.00 0.00 C ATOM 299 CG2 ILE A 20 7.357 -3.976 -7.392 1.00 0.00 C ATOM 300 CD1 ILE A 20 6.363 -2.799 -9.947 1.00 0.00 C ATOM 0 H ILE A 20 3.562 -2.260 -6.834 1.00 0.00 H new ATOM 0 HA ILE A 20 4.874 -4.416 -8.376 1.00 0.00 H new ATOM 0 HB ILE A 20 6.204 -2.419 -6.507 1.00 0.00 H new ATOM 0 HG12 ILE A 20 5.428 -1.400 -8.632 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.176 -1.446 -8.509 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.289 -3.414 -7.344 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.276 -4.619 -6.516 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.349 -4.589 -8.293 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.439 -2.075 -10.758 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.239 -3.448 -9.956 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.464 -3.401 -10.081 1.00 0.00 H new ATOM 312 N CYS A 21 5.544 -4.562 -5.276 1.00 0.00 N ATOM 313 CA CYS A 21 5.453 -5.395 -4.086 1.00 0.00 C ATOM 314 C CYS A 21 5.323 -6.861 -4.475 1.00 0.00 C ATOM 315 O CYS A 21 4.577 -7.620 -3.856 1.00 0.00 O ATOM 316 CB CYS A 21 4.265 -4.960 -3.231 1.00 0.00 C ATOM 317 SG CYS A 21 4.671 -4.724 -1.472 1.00 0.00 S ATOM 0 H CYS A 21 6.317 -3.897 -5.271 1.00 0.00 H new ATOM 0 HA CYS A 21 6.365 -5.275 -3.502 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.865 -4.028 -3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.476 -5.708 -3.315 1.00 0.00 H new ATOM 322 N ALA A 22 6.055 -7.243 -5.520 1.00 0.00 N ATOM 323 CA ALA A 22 6.037 -8.612 -6.029 1.00 0.00 C ATOM 324 C ALA A 22 6.056 -9.636 -4.897 1.00 0.00 C ATOM 325 O ALA A 22 7.120 -10.013 -4.405 1.00 0.00 O ATOM 326 CB ALA A 22 7.217 -8.837 -6.961 1.00 0.00 C ATOM 0 H ALA A 22 6.674 -6.616 -6.035 1.00 0.00 H new ATOM 0 HA ALA A 22 5.108 -8.749 -6.582 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.195 -9.860 -7.335 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.156 -8.143 -7.799 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.147 -8.669 -6.418 1.00 0.00 H new ATOM 332 N GLY A 23 4.872 -10.082 -4.488 1.00 0.00 N ATOM 333 CA GLY A 23 4.773 -11.058 -3.419 1.00 0.00 C ATOM 334 C GLY A 23 5.466 -10.603 -2.149 1.00 0.00 C ATOM 335 O GLY A 23 6.278 -11.334 -1.582 1.00 0.00 O ATOM 0 H GLY A 23 3.978 -9.784 -4.879 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.722 -11.252 -3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.211 -12.000 -3.750 1.00 0.00 H new ATOM 339 N THR A 24 5.147 -9.393 -1.702 1.00 0.00 N ATOM 340 CA THR A 24 5.747 -8.843 -0.492 1.00 0.00 C ATOM 341 C THR A 24 4.791 -7.872 0.198 1.00 0.00 C ATOM 342 O THR A 24 3.745 -7.524 -0.349 1.00 0.00 O ATOM 343 CB THR A 24 7.062 -8.135 -0.824 1.00 0.00 C ATOM 344 OG1 THR A 24 7.536 -8.526 -2.101 1.00 0.00 O ATOM 345 CG2 THR A 24 8.162 -8.414 0.177 1.00 0.00 C ATOM 0 H THR A 24 4.477 -8.775 -2.159 1.00 0.00 H new ATOM 0 HA THR A 24 5.951 -9.669 0.189 1.00 0.00 H new ATOM 0 HB THR A 24 6.829 -7.070 -0.798 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.377 -8.061 -2.294 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.066 -7.882 -0.118 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.849 -8.077 1.165 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.365 -9.485 0.206 1.00 0.00 H new ATOM 353 N ILE A 25 5.159 -7.442 1.400 1.00 0.00 N ATOM 354 CA ILE A 25 4.335 -6.513 2.164 1.00 0.00 C ATOM 355 C ILE A 25 4.872 -5.089 2.066 1.00 0.00 C ATOM 356 O ILE A 25 4.230 -4.211 1.489 1.00 0.00 O ATOM 357 CB ILE A 25 4.259 -6.918 3.650 1.00 0.00 C ATOM 358 CG1 ILE A 25 3.950 -8.411 3.780 1.00 0.00 C ATOM 359 CG2 ILE A 25 3.209 -6.086 4.374 1.00 0.00 C ATOM 360 CD1 ILE A 25 2.583 -8.794 3.257 1.00 0.00 C ATOM 0 H ILE A 25 6.022 -7.722 1.866 1.00 0.00 H new ATOM 0 HA ILE A 25 3.335 -6.552 1.732 1.00 0.00 H new ATOM 0 HB ILE A 25 5.227 -6.726 4.113 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.708 -8.979 3.241 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.022 -8.699 4.829 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.168 -6.384 5.422 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.472 -5.030 4.307 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.235 -6.247 3.912 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.433 -9.866 3.382 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.816 -8.254 3.812 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.513 -8.538 2.200 1.00 0.00 H new ATOM 372 N ILE A 26 6.054 -4.867 2.632 1.00 0.00 N ATOM 373 CA ILE A 26 6.678 -3.549 2.607 1.00 0.00 C ATOM 374 C ILE A 26 8.198 -3.664 2.590 1.00 0.00 C ATOM 375 O ILE A 26 8.823 -3.903 3.623 1.00 0.00 O ATOM 376 CB ILE A 26 6.253 -2.701 3.822 1.00 0.00 C ATOM 377 CG1 ILE A 26 4.732 -2.713 3.976 1.00 0.00 C ATOM 378 CG2 ILE A 26 6.765 -1.276 3.679 1.00 0.00 C ATOM 379 CD1 ILE A 26 4.238 -1.910 5.160 1.00 0.00 C ATOM 0 H ILE A 26 6.599 -5.583 3.113 1.00 0.00 H new ATOM 0 HA ILE A 26 6.341 -3.056 1.695 1.00 0.00 H new ATOM 0 HB ILE A 26 6.692 -3.136 4.720 1.00 0.00 H new ATOM 0 HG12 ILE A 26 4.280 -2.319 3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.394 -3.744 4.080 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.457 -0.690 4.545 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.853 -1.285 3.616 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.353 -0.830 2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.150 -1.963 5.207 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.662 -2.317 6.078 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.546 -0.870 5.048 1.00 0.00 H new ATOM 391 N THR A 27 8.787 -3.496 1.411 1.00 0.00 N ATOM 392 CA THR A 27 10.234 -3.584 1.263 1.00 0.00 C ATOM 393 C THR A 27 10.707 -2.796 0.047 1.00 0.00 C ATOM 394 O THR A 27 11.516 -1.876 0.167 1.00 0.00 O ATOM 395 CB THR A 27 10.665 -5.046 1.135 1.00 0.00 C ATOM 396 OG1 THR A 27 9.943 -5.693 0.103 1.00 0.00 O ATOM 397 CG2 THR A 27 10.461 -5.842 2.406 1.00 0.00 C ATOM 0 H THR A 27 8.285 -3.298 0.545 1.00 0.00 H new ATOM 0 HA THR A 27 10.692 -3.152 2.153 1.00 0.00 H new ATOM 0 HB THR A 27 11.731 -5.015 0.911 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.544 -6.285 -0.396 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.786 -6.870 2.248 1.00 0.00 H new ATOM 0 HG22 THR A 27 11.045 -5.397 3.212 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.405 -5.833 2.675 1.00 0.00 H new ATOM 405 N ALA A 28 10.198 -3.163 -1.125 1.00 0.00 N ATOM 406 CA ALA A 28 10.571 -2.491 -2.364 1.00 0.00 C ATOM 407 C ALA A 28 9.401 -1.703 -2.948 1.00 0.00 C ATOM 408 O ALA A 28 9.596 -0.795 -3.756 1.00 0.00 O ATOM 409 CB ALA A 28 11.081 -3.505 -3.378 1.00 0.00 C ATOM 0 H ALA A 28 9.526 -3.922 -1.242 1.00 0.00 H new ATOM 0 HA ALA A 28 11.367 -1.783 -2.133 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.356 -2.991 -4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.954 -4.017 -2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.298 -4.234 -3.589 1.00 0.00 H new ATOM 415 N CYS A 29 8.185 -2.055 -2.540 1.00 0.00 N ATOM 416 CA CYS A 29 6.990 -1.377 -3.031 1.00 0.00 C ATOM 417 C CYS A 29 6.688 -0.130 -2.203 1.00 0.00 C ATOM 418 O CYS A 29 5.600 0.019 -1.647 1.00 0.00 O ATOM 419 CB CYS A 29 5.798 -2.334 -3.014 1.00 0.00 C ATOM 420 SG CYS A 29 5.195 -2.763 -1.344 1.00 0.00 S ATOM 0 H CYS A 29 8.002 -2.804 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 29 7.173 -1.061 -4.058 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.980 -1.885 -3.578 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.077 -3.251 -3.532 1.00 0.00 H new ATOM 425 N LYS A 30 7.663 0.763 -2.131 1.00 0.00 N ATOM 426 CA LYS A 30 7.517 2.002 -1.375 1.00 0.00 C ATOM 427 C LYS A 30 6.741 3.046 -2.171 1.00 0.00 C ATOM 428 O LYS A 30 6.042 3.883 -1.602 1.00 0.00 O ATOM 429 CB LYS A 30 8.891 2.553 -0.989 1.00 0.00 C ATOM 430 CG LYS A 30 9.726 1.584 -0.168 1.00 0.00 C ATOM 431 CD LYS A 30 10.810 2.308 0.616 1.00 0.00 C ATOM 432 CE LYS A 30 10.233 3.038 1.820 1.00 0.00 C ATOM 433 NZ LYS A 30 11.208 4.000 2.407 1.00 0.00 N ATOM 0 H LYS A 30 8.568 0.654 -2.588 1.00 0.00 H new ATOM 0 HA LYS A 30 6.954 1.777 -0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.437 2.812 -1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.758 3.475 -0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.080 1.039 0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.184 0.847 -0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.560 1.591 0.949 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.317 3.021 -0.035 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.331 3.572 1.522 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.938 2.312 2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.776 4.476 3.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.059 3.487 2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.470 4.708 1.692 1.00 0.00 H new ATOM 447 N ASN A 31 6.869 2.988 -3.492 1.00 0.00 N ATOM 448 CA ASN A 31 6.179 3.928 -4.368 1.00 0.00 C ATOM 449 C ASN A 31 4.678 3.668 -4.368 1.00 0.00 C ATOM 450 O ASN A 31 4.215 2.637 -4.854 1.00 0.00 O ATOM 451 CB ASN A 31 6.726 3.830 -5.792 1.00 0.00 C ATOM 452 CG ASN A 31 6.546 2.446 -6.386 1.00 0.00 C ATOM 453 OD1 ASN A 31 7.256 1.506 -6.027 1.00 0.00 O ATOM 454 ND2 ASN A 31 5.594 2.314 -7.302 1.00 0.00 N ATOM 0 H ASN A 31 7.444 2.301 -3.980 1.00 0.00 H new ATOM 0 HA ASN A 31 6.356 4.935 -3.989 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.222 4.562 -6.423 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.785 4.087 -5.790 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.428 1.407 -7.738 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.029 3.120 -7.570 1.00 0.00 H new ATOM 461 N CYS A 32 3.924 4.613 -3.819 1.00 0.00 N ATOM 462 CA CYS A 32 2.474 4.491 -3.751 1.00 0.00 C ATOM 463 C CYS A 32 1.834 4.871 -5.083 1.00 0.00 C ATOM 464 O CYS A 32 1.086 4.089 -5.669 1.00 0.00 O ATOM 465 CB CYS A 32 1.927 5.382 -2.635 1.00 0.00 C ATOM 466 SG CYS A 32 2.231 4.750 -0.962 1.00 0.00 S ATOM 0 H CYS A 32 4.294 5.473 -3.414 1.00 0.00 H new ATOM 0 HA CYS A 32 2.226 3.452 -3.535 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.374 6.372 -2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.853 5.503 -2.776 1.00 0.00 H new ATOM 471 N ALA A 33 2.135 6.076 -5.554 1.00 0.00 N ATOM 472 CA ALA A 33 1.590 6.562 -6.816 1.00 0.00 C ATOM 473 C ALA A 33 2.628 7.372 -7.586 1.00 0.00 C ATOM 474 O ALA A 33 2.311 7.826 -8.706 1.00 0.00 O ATOM 475 CB ALA A 33 0.345 7.398 -6.563 1.00 0.00 C ATOM 476 OXT ALA A 33 3.748 7.546 -7.062 1.00 0.00 O ATOM 0 H ALA A 33 2.754 6.734 -5.081 1.00 0.00 H new ATOM 0 HA ALA A 33 1.318 5.699 -7.424 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.053 7.755 -7.513 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.407 6.789 -6.061 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.601 8.250 -5.933 1.00 0.00 H new TER 482 ALA A 33