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+ -101:sc= 0.0144 (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= -2.05 X(o=-2.1,f=-2.3) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 65:sc= 0.109 USER MOD Single : A 24 THR OG1 : rot 88:sc= 0.255 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= 0.0104 K(o=0.01,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.558 -8.735 -9.898 1.00 0.00 N ATOM 2 CA ALA A 1 -8.762 -7.928 -8.937 1.00 0.00 C ATOM 3 C ALA A 1 -7.631 -8.755 -8.334 1.00 0.00 C ATOM 4 O ALA A 1 -7.788 -9.950 -8.084 1.00 0.00 O ATOM 5 CB ALA A 1 -9.659 -7.379 -7.837 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.271 -8.500 -10.870 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.392 -9.747 -9.723 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.569 -8.524 -9.775 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.320 -7.093 -9.480 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.062 -6.790 -7.141 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.430 -6.747 -8.278 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.128 -8.206 -7.304 1.00 0.00 H new ATOM 13 N ASP A 2 -6.492 -8.111 -8.102 1.00 0.00 N ATOM 14 CA ASP A 2 -5.334 -8.787 -7.529 1.00 0.00 C ATOM 15 C ASP A 2 -5.009 -8.230 -6.146 1.00 0.00 C ATOM 16 O ASP A 2 -3.899 -7.760 -5.897 1.00 0.00 O ATOM 17 CB ASP A 2 -4.123 -8.639 -8.452 1.00 0.00 C ATOM 18 CG ASP A 2 -4.015 -9.774 -9.450 1.00 0.00 C ATOM 19 OD1 ASP A 2 -3.524 -10.857 -9.067 1.00 0.00 O ATOM 20 OD2 ASP A 2 -4.421 -9.581 -10.615 1.00 0.00 O ATOM 0 H ASP A 2 -6.346 -7.122 -8.302 1.00 0.00 H new ATOM 0 HA ASP A 2 -5.575 -9.845 -7.426 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.192 -7.693 -8.988 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.214 -8.599 -7.851 1.00 0.00 H new ATOM 25 N ARG A 3 -5.987 -8.285 -5.247 1.00 0.00 N ATOM 26 CA ARG A 3 -5.806 -7.787 -3.889 1.00 0.00 C ATOM 27 C ARG A 3 -5.476 -6.298 -3.895 1.00 0.00 C ATOM 28 O ARG A 3 -4.346 -5.905 -4.188 1.00 0.00 O ATOM 29 CB ARG A 3 -4.696 -8.564 -3.181 1.00 0.00 C ATOM 30 CG ARG A 3 -5.176 -9.844 -2.517 1.00 0.00 C ATOM 31 CD ARG A 3 -6.034 -9.549 -1.296 1.00 0.00 C ATOM 32 NE ARG A 3 -6.610 -10.765 -0.725 1.00 0.00 N ATOM 33 CZ ARG A 3 -7.658 -10.774 0.095 1.00 0.00 C ATOM 34 NH1 ARG A 3 -8.244 -9.637 0.447 1.00 0.00 N ATOM 35 NH2 ARG A 3 -8.120 -11.924 0.567 1.00 0.00 N ATOM 0 H ARG A 3 -6.913 -8.670 -5.435 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.742 -7.932 -3.349 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.918 -8.810 -3.904 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -4.239 -7.923 -2.427 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.749 -10.434 -3.232 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.317 -10.447 -2.223 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.430 -9.045 -0.542 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.835 -8.864 -1.573 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.184 -11.659 -0.969 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.892 -8.749 0.089 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.047 -9.650 1.076 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.672 -12.801 0.301 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.923 -11.931 1.196 1.00 0.00 H new ATOM 49 N GLY A 4 -6.466 -5.474 -3.568 1.00 0.00 N ATOM 50 CA GLY A 4 -6.259 -4.037 -3.541 1.00 0.00 C ATOM 51 C GLY A 4 -7.227 -3.295 -4.441 1.00 0.00 C ATOM 52 O GLY A 4 -7.391 -3.645 -5.610 1.00 0.00 O ATOM 0 H GLY A 4 -7.409 -5.775 -3.321 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.369 -3.676 -2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.237 -3.814 -3.849 1.00 0.00 H new ATOM 56 N TRP A 5 -7.868 -2.266 -3.898 1.00 0.00 N ATOM 57 CA TRP A 5 -8.823 -1.471 -4.660 1.00 0.00 C ATOM 58 C TRP A 5 -8.525 0.017 -4.522 1.00 0.00 C ATOM 59 O TRP A 5 -8.486 0.746 -5.512 1.00 0.00 O ATOM 60 CB TRP A 5 -10.250 -1.760 -4.190 1.00 0.00 C ATOM 61 CG TRP A 5 -11.303 -1.175 -5.082 1.00 0.00 C ATOM 62 CD1 TRP A 5 -11.312 0.074 -5.636 1.00 0.00 C ATOM 63 CD2 TRP A 5 -12.507 -1.817 -5.521 1.00 0.00 C ATOM 64 NE1 TRP A 5 -12.445 0.247 -6.392 1.00 0.00 N ATOM 65 CE2 TRP A 5 -13.194 -0.900 -6.339 1.00 0.00 C ATOM 66 CE3 TRP A 5 -13.068 -3.079 -5.305 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -14.414 -1.205 -6.937 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -14.279 -3.380 -5.900 1.00 0.00 C ATOM 69 CH2 TRP A 5 -14.940 -2.447 -6.707 1.00 0.00 C ATOM 0 H TRP A 5 -7.743 -1.963 -2.932 1.00 0.00 H new ATOM 0 HA TRP A 5 -8.729 -1.747 -5.710 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -10.393 -2.839 -4.131 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -10.379 -1.366 -3.182 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -10.540 0.817 -5.499 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -12.690 1.092 -6.909 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -12.565 -3.806 -4.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -14.927 -0.487 -7.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -14.722 -4.352 -5.739 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -15.885 -2.713 -7.158 1.00 0.00 H new ATOM 80 N ILE A 6 -8.314 0.461 -3.284 1.00 0.00 N ATOM 81 CA ILE A 6 -8.023 1.868 -3.003 1.00 0.00 C ATOM 82 C ILE A 6 -7.002 2.457 -3.978 1.00 0.00 C ATOM 83 O ILE A 6 -6.925 3.674 -4.143 1.00 0.00 O ATOM 84 CB ILE A 6 -7.517 2.056 -1.560 1.00 0.00 C ATOM 85 CG1 ILE A 6 -7.369 3.543 -1.236 1.00 0.00 C ATOM 86 CG2 ILE A 6 -6.198 1.325 -1.353 1.00 0.00 C ATOM 87 CD1 ILE A 6 -7.696 3.885 0.202 1.00 0.00 C ATOM 0 H ILE A 6 -8.339 -0.135 -2.456 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.964 2.404 -3.130 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.252 1.627 -0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.346 3.853 -1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.021 4.117 -1.895 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.858 1.471 -0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.339 0.261 -1.541 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.451 1.720 -2.042 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.569 4.956 0.359 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.728 3.606 0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.027 3.339 0.867 1.00 0.00 H new ATOM 99 N LYS A 7 -6.233 1.585 -4.624 1.00 0.00 N ATOM 100 CA LYS A 7 -5.222 1.998 -5.594 1.00 0.00 C ATOM 101 C LYS A 7 -3.919 2.399 -4.904 1.00 0.00 C ATOM 102 O LYS A 7 -3.228 3.315 -5.349 1.00 0.00 O ATOM 103 CB LYS A 7 -5.734 3.147 -6.471 1.00 0.00 C ATOM 104 CG LYS A 7 -5.537 2.905 -7.959 1.00 0.00 C ATOM 105 CD LYS A 7 -4.445 3.795 -8.533 1.00 0.00 C ATOM 106 CE LYS A 7 -5.029 4.978 -9.289 1.00 0.00 C ATOM 107 NZ LYS A 7 -5.129 6.192 -8.432 1.00 0.00 N ATOM 0 H LYS A 7 -6.292 0.575 -4.491 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.018 1.140 -6.234 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.795 3.301 -6.273 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.221 4.066 -6.189 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.280 1.859 -8.127 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.473 3.092 -8.485 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.808 4.157 -7.726 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.813 3.211 -9.202 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.407 5.197 -10.157 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.018 4.716 -9.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.532 6.975 -8.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.743 5.992 -7.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.182 6.458 -8.095 1.00 0.00 H new HETATM 121 N DBB A 8 -3.587 1.704 -3.819 1.00 0.00 N HETATM 122 CA DBB A 8 -2.363 1.982 -3.073 1.00 0.00 C HETATM 123 C DBB A 8 -2.295 3.448 -2.648 1.00 0.00 C HETATM 124 O DBB A 8 -1.524 4.228 -3.209 1.00 0.00 O HETATM 125 CB DBB A 8 -2.267 1.071 -1.850 1.00 0.00 C HETATM 126 CG DBB A 8 -2.311 -0.404 -2.203 1.00 0.00 C HETATM 0 HG3 DBB A 8 -3.250 -0.629 -2.710 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -1.476 -0.646 -2.861 1.00 0.00 H new HETATM 0 HG1 DBB A 8 -2.239 -0.998 -1.292 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -3.086 1.300 -1.168 1.00 0.00 H new HETATM 0 HA DBB A 8 -1.517 1.782 -3.730 1.00 0.00 H new ATOM 133 N LEU A 9 -3.107 3.820 -1.663 1.00 0.00 N ATOM 134 CA LEU A 9 -3.134 5.195 -1.176 1.00 0.00 C ATOM 135 C LEU A 9 -1.760 5.636 -0.680 1.00 0.00 C ATOM 136 O LEU A 9 -1.420 6.818 -0.736 1.00 0.00 O ATOM 137 CB LEU A 9 -4.163 5.345 -0.054 1.00 0.00 C ATOM 138 CG LEU A 9 -3.818 4.614 1.246 1.00 0.00 C ATOM 139 CD1 LEU A 9 -4.337 5.391 2.447 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.389 3.202 1.236 1.00 0.00 C ATOM 0 H LEU A 9 -3.753 3.190 -1.188 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.418 5.835 -2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.286 6.406 0.165 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.125 4.980 -0.413 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.733 4.544 1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.083 4.857 3.363 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.880 6.381 2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.420 5.492 2.374 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.133 2.699 2.169 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.473 3.249 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.970 2.646 0.397 1.00 0.00 H new HETATM 152 N DBB A 10 -0.978 4.682 -0.190 1.00 0.00 N HETATM 153 CA DBB A 10 0.356 4.976 0.320 1.00 0.00 C HETATM 154 C DBB A 10 0.782 3.939 1.351 1.00 0.00 C HETATM 155 O DBB A 10 0.673 2.736 1.119 1.00 0.00 O HETATM 156 CB DBB A 10 1.365 5.042 -0.831 1.00 0.00 C HETATM 157 CG DBB A 10 2.743 5.497 -0.387 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.674 6.493 0.050 1.00 0.00 H new HETATM 0 HG2 DBB A 10 3.134 4.802 0.356 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.412 5.523 -1.247 1.00 0.00 H new HETATM 0 HB2 DBB A 10 0.992 5.724 -1.595 1.00 0.00 H new HETATM 0 HA DBB A 10 0.329 5.949 0.811 1.00 0.00 H new HETATM 0 H DBB A 10 -1.488 3.868 0.154 1.00 0.00 H new ATOM 164 N LYS A 11 1.266 4.412 2.495 1.00 0.00 N ATOM 165 CA LYS A 11 1.705 3.524 3.565 1.00 0.00 C ATOM 166 C LYS A 11 0.532 2.740 4.150 1.00 0.00 C ATOM 167 O LYS A 11 0.726 1.722 4.814 1.00 0.00 O ATOM 168 CB LYS A 11 2.397 4.326 4.667 1.00 0.00 C ATOM 169 CG LYS A 11 3.745 4.892 4.252 1.00 0.00 C ATOM 170 CD LYS A 11 4.733 4.883 5.407 1.00 0.00 C ATOM 171 CE LYS A 11 6.080 5.452 4.991 1.00 0.00 C ATOM 172 NZ LYS A 11 6.767 6.136 6.121 1.00 0.00 N ATOM 0 H LYS A 11 1.364 5.405 2.705 1.00 0.00 H new ATOM 0 HA LYS A 11 2.412 2.812 3.140 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.746 5.146 4.972 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.534 3.687 5.539 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.147 4.308 3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.616 5.912 3.890 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.331 5.466 6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.863 3.863 5.768 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.713 4.648 4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.939 6.157 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.681 6.510 5.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.175 6.919 6.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.925 5.457 6.893 1.00 0.00 H new ATOM 186 N ASP A 12 -0.686 3.221 3.905 1.00 0.00 N ATOM 187 CA ASP A 12 -1.882 2.560 4.415 1.00 0.00 C ATOM 188 C ASP A 12 -2.460 1.584 3.392 1.00 0.00 C ATOM 189 O ASP A 12 -3.613 1.169 3.502 1.00 0.00 O ATOM 190 CB ASP A 12 -2.938 3.599 4.797 1.00 0.00 C ATOM 191 CG ASP A 12 -2.859 3.994 6.258 1.00 0.00 C ATOM 192 OD1 ASP A 12 -1.799 3.766 6.878 1.00 0.00 O ATOM 193 OD2 ASP A 12 -3.857 4.531 6.783 1.00 0.00 O ATOM 0 H ASP A 12 -0.868 4.063 3.359 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.596 1.992 5.301 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.812 4.486 4.176 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.930 3.200 4.585 1.00 0.00 H new ATOM 198 N CYS A 13 -1.654 1.214 2.397 1.00 0.00 N ATOM 199 CA CYS A 13 -2.094 0.282 1.363 1.00 0.00 C ATOM 200 C CYS A 13 -2.588 -1.022 1.983 1.00 0.00 C ATOM 201 O CYS A 13 -1.793 -1.807 2.501 1.00 0.00 O ATOM 202 CB CYS A 13 -0.949 -0.021 0.400 1.00 0.00 C ATOM 203 SG CYS A 13 -0.715 1.228 -0.908 1.00 0.00 S ATOM 0 H CYS A 13 -0.696 1.545 2.286 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.914 0.749 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.024 -0.110 0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.130 -0.989 -0.067 1.00 0.00 H new ATOM 208 N PRO A 14 -3.906 -1.277 1.943 1.00 0.00 N ATOM 209 CA PRO A 14 -4.481 -2.498 2.511 1.00 0.00 C ATOM 210 C PRO A 14 -3.972 -3.758 1.817 1.00 0.00 C ATOM 211 O PRO A 14 -4.106 -4.863 2.341 1.00 0.00 O ATOM 212 CB PRO A 14 -5.991 -2.336 2.288 1.00 0.00 C ATOM 213 CG PRO A 14 -6.195 -0.884 2.016 1.00 0.00 C ATOM 214 CD PRO A 14 -4.935 -0.407 1.354 1.00 0.00 C ATOM 0 HA PRO A 14 -4.208 -2.619 3.559 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.332 -2.945 1.451 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.555 -2.655 3.165 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.059 -0.725 1.371 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.382 -0.336 2.940 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.982 -0.514 0.270 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.742 0.645 1.563 1.00 0.00 H new ATOM 222 N ASN A 15 -3.382 -3.580 0.640 1.00 0.00 N ATOM 223 CA ASN A 15 -2.845 -4.694 -0.128 1.00 0.00 C ATOM 224 C ASN A 15 -2.197 -4.192 -1.409 1.00 0.00 C ATOM 225 O ASN A 15 -2.723 -3.306 -2.082 1.00 0.00 O ATOM 226 CB ASN A 15 -3.943 -5.701 -0.470 1.00 0.00 C ATOM 227 CG ASN A 15 -3.993 -6.859 0.509 1.00 0.00 C ATOM 228 OD1 ASN A 15 -5.050 -7.186 1.048 1.00 0.00 O ATOM 229 ND2 ASN A 15 -2.846 -7.485 0.743 1.00 0.00 N ATOM 0 H ASN A 15 -3.264 -2.669 0.196 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.093 -5.191 0.485 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.908 -5.194 -0.478 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.778 -6.087 -1.476 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.817 -8.271 1.392 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.993 -7.180 0.274 1.00 0.00 H new ATOM 236 N VAL A 16 -1.049 -4.763 -1.740 1.00 0.00 N ATOM 237 CA VAL A 16 -0.320 -4.375 -2.938 1.00 0.00 C ATOM 238 C VAL A 16 0.296 -5.592 -3.624 1.00 0.00 C ATOM 239 O VAL A 16 1.507 -5.650 -3.846 1.00 0.00 O ATOM 240 CB VAL A 16 0.787 -3.359 -2.600 1.00 0.00 C ATOM 241 CG1 VAL A 16 1.748 -3.952 -1.582 1.00 0.00 C ATOM 242 CG2 VAL A 16 1.522 -2.917 -3.857 1.00 0.00 C ATOM 0 H VAL A 16 -0.601 -5.499 -1.194 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.033 -3.911 -3.619 1.00 0.00 H new ATOM 0 HB VAL A 16 0.325 -2.474 -2.162 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.527 -3.225 -1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.204 -4.204 -0.672 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.203 -4.853 -1.993 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.299 -2.200 -3.591 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.977 -3.784 -4.336 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.817 -2.450 -4.545 1.00 0.00 H new ATOM 252 N ILE A 17 -0.546 -6.563 -3.963 1.00 0.00 N ATOM 253 CA ILE A 17 -0.087 -7.776 -4.627 1.00 0.00 C ATOM 254 C ILE A 17 0.873 -8.564 -3.741 1.00 0.00 C ATOM 255 O ILE A 17 1.673 -7.985 -3.006 1.00 0.00 O ATOM 256 CB ILE A 17 0.615 -7.451 -5.960 1.00 0.00 C ATOM 257 CG1 ILE A 17 -0.245 -6.502 -6.799 1.00 0.00 C ATOM 258 CG2 ILE A 17 0.911 -8.731 -6.729 1.00 0.00 C ATOM 259 CD1 ILE A 17 0.456 -5.208 -7.155 1.00 0.00 C ATOM 0 H ILE A 17 -1.550 -6.533 -3.788 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.972 -8.382 -4.824 1.00 0.00 H new ATOM 0 HB ILE A 17 1.561 -6.954 -5.744 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.542 -7.009 -7.717 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.159 -6.272 -6.251 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.407 -8.485 -7.668 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.561 -9.372 -6.133 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.022 -9.254 -6.938 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.212 -4.584 -7.750 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.729 -4.679 -6.242 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.355 -5.428 -7.730 1.00 0.00 H new ATOM 271 N SER A 18 0.787 -9.890 -3.816 1.00 0.00 N ATOM 272 CA SER A 18 1.648 -10.758 -3.023 1.00 0.00 C ATOM 273 C SER A 18 2.976 -10.999 -3.734 1.00 0.00 C ATOM 274 O SER A 18 4.037 -10.980 -3.111 1.00 0.00 O ATOM 275 CB SER A 18 0.952 -12.093 -2.750 1.00 0.00 C ATOM 276 OG SER A 18 1.193 -12.535 -1.426 1.00 0.00 O ATOM 0 H SER A 18 0.129 -10.385 -4.418 1.00 0.00 H new ATOM 0 HA SER A 18 1.848 -10.262 -2.073 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.121 -11.986 -2.911 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.307 -12.843 -3.457 1.00 0.00 H new ATOM 0 HG SER A 18 0.736 -13.389 -1.278 1.00 0.00 H new ATOM 282 N SER A 19 2.908 -11.220 -5.043 1.00 0.00 N ATOM 283 CA SER A 19 4.103 -11.459 -5.841 1.00 0.00 C ATOM 284 C SER A 19 4.847 -10.155 -6.091 1.00 0.00 C ATOM 285 O SER A 19 4.895 -9.654 -7.214 1.00 0.00 O ATOM 286 CB SER A 19 3.738 -12.115 -7.170 1.00 0.00 C ATOM 287 OG SER A 19 2.371 -11.912 -7.483 1.00 0.00 O ATOM 0 H SER A 19 2.037 -11.238 -5.573 1.00 0.00 H new ATOM 0 HA SER A 19 4.754 -12.134 -5.285 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.361 -11.704 -7.965 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.948 -13.183 -7.121 1.00 0.00 H new ATOM 0 HG SER A 19 2.207 -10.957 -7.628 1.00 0.00 H new ATOM 293 N ILE A 20 5.422 -9.615 -5.030 1.00 0.00 N ATOM 294 CA ILE A 20 6.165 -8.370 -5.106 1.00 0.00 C ATOM 295 C ILE A 20 5.241 -7.208 -5.434 1.00 0.00 C ATOM 296 O ILE A 20 4.156 -7.395 -5.985 1.00 0.00 O ATOM 297 CB ILE A 20 7.274 -8.439 -6.170 1.00 0.00 C ATOM 298 CG1 ILE A 20 8.041 -9.753 -6.065 1.00 0.00 C ATOM 299 CG2 ILE A 20 8.227 -7.261 -6.033 1.00 0.00 C ATOM 300 CD1 ILE A 20 8.818 -10.088 -7.319 1.00 0.00 C ATOM 0 H ILE A 20 5.387 -10.025 -4.097 1.00 0.00 H new ATOM 0 HA ILE A 20 6.621 -8.212 -4.129 1.00 0.00 H new ATOM 0 HB ILE A 20 6.803 -8.390 -7.152 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.730 -9.699 -5.222 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.340 -10.560 -5.853 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.003 -7.330 -6.795 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.675 -6.330 -6.161 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.687 -7.278 -5.045 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.342 -11.034 -7.181 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.131 -10.173 -8.161 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.542 -9.298 -7.520 1.00 0.00 H new ATOM 312 N CYS A 21 5.683 -6.010 -5.093 1.00 0.00 N ATOM 313 CA CYS A 21 4.902 -4.803 -5.348 1.00 0.00 C ATOM 314 C CYS A 21 5.069 -4.325 -6.792 1.00 0.00 C ATOM 315 O CYS A 21 4.545 -3.276 -7.168 1.00 0.00 O ATOM 316 CB CYS A 21 5.305 -3.686 -4.381 1.00 0.00 C ATOM 317 SG CYS A 21 5.709 -4.260 -2.699 1.00 0.00 S ATOM 0 H CYS A 21 6.580 -5.843 -4.638 1.00 0.00 H new ATOM 0 HA CYS A 21 3.853 -5.052 -5.189 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.168 -3.161 -4.790 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.492 -2.963 -4.320 1.00 0.00 H new ATOM 322 N ALA A 22 5.801 -5.096 -7.599 1.00 0.00 N ATOM 323 CA ALA A 22 6.031 -4.745 -8.997 1.00 0.00 C ATOM 324 C ALA A 22 7.044 -5.687 -9.637 1.00 0.00 C ATOM 325 O ALA A 22 7.457 -6.675 -9.030 1.00 0.00 O ATOM 326 CB ALA A 22 6.499 -3.300 -9.117 1.00 0.00 C ATOM 0 H ALA A 22 6.244 -5.967 -7.306 1.00 0.00 H new ATOM 0 HA ALA A 22 5.086 -4.849 -9.530 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.665 -3.057 -10.167 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.738 -2.636 -8.707 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.429 -3.172 -8.563 1.00 0.00 H new ATOM 332 N GLY A 23 7.440 -5.375 -10.866 1.00 0.00 N ATOM 333 CA GLY A 23 8.402 -6.205 -11.567 1.00 0.00 C ATOM 334 C GLY A 23 9.786 -5.587 -11.604 1.00 0.00 C ATOM 335 O GLY A 23 10.006 -4.580 -12.276 1.00 0.00 O ATOM 0 H GLY A 23 7.112 -4.563 -11.389 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.456 -7.180 -11.083 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.056 -6.374 -12.587 1.00 0.00 H new ATOM 339 N THR A 24 10.722 -6.192 -10.879 1.00 0.00 N ATOM 340 CA THR A 24 12.092 -5.695 -10.834 1.00 0.00 C ATOM 341 C THR A 24 13.081 -6.842 -10.653 1.00 0.00 C ATOM 342 O THR A 24 12.686 -7.988 -10.435 1.00 0.00 O ATOM 343 CB THR A 24 12.255 -4.683 -9.698 1.00 0.00 C ATOM 344 OG1 THR A 24 11.791 -5.224 -8.474 1.00 0.00 O ATOM 345 CG2 THR A 24 11.513 -3.387 -9.940 1.00 0.00 C ATOM 0 H THR A 24 10.557 -7.026 -10.316 1.00 0.00 H new ATOM 0 HA THR A 24 12.303 -5.202 -11.783 1.00 0.00 H new ATOM 0 HB THR A 24 13.323 -4.467 -9.654 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.519 -5.711 -8.035 1.00 0.00 H new ATOM 0 HG21 THR A 24 11.671 -2.715 -9.097 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.885 -2.919 -10.852 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.448 -3.592 -10.046 1.00 0.00 H new ATOM 353 N ILE A 25 14.369 -6.525 -10.743 1.00 0.00 N ATOM 354 CA ILE A 25 15.415 -7.527 -10.589 1.00 0.00 C ATOM 355 C ILE A 25 15.464 -8.051 -9.157 1.00 0.00 C ATOM 356 O ILE A 25 15.388 -9.258 -8.925 1.00 0.00 O ATOM 357 CB ILE A 25 16.797 -6.958 -10.966 1.00 0.00 C ATOM 358 CG1 ILE A 25 16.736 -6.270 -12.332 1.00 0.00 C ATOM 359 CG2 ILE A 25 17.843 -8.063 -10.970 1.00 0.00 C ATOM 360 CD1 ILE A 25 16.251 -7.175 -13.444 1.00 0.00 C ATOM 0 H ILE A 25 14.712 -5.581 -10.922 1.00 0.00 H new ATOM 0 HA ILE A 25 15.173 -8.347 -11.265 1.00 0.00 H new ATOM 0 HB ILE A 25 17.083 -6.217 -10.220 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.076 -5.405 -12.265 1.00 0.00 H new ATOM 0 HG13 ILE A 25 17.728 -5.896 -12.586 1.00 0.00 H new ATOM 0 HG21 ILE A 25 18.813 -7.645 -11.238 1.00 0.00 H new ATOM 0 HG22 ILE A 25 17.903 -8.511 -9.978 1.00 0.00 H new ATOM 0 HG23 ILE A 25 17.564 -8.826 -11.697 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.233 -6.621 -14.382 1.00 0.00 H new ATOM 0 HD12 ILE A 25 16.923 -8.028 -13.539 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.246 -7.529 -13.213 1.00 0.00 H new ATOM 372 N ILE A 26 15.592 -7.136 -8.202 1.00 0.00 N ATOM 373 CA ILE A 26 15.650 -7.505 -6.791 1.00 0.00 C ATOM 374 C ILE A 26 14.249 -7.641 -6.200 1.00 0.00 C ATOM 375 O ILE A 26 13.383 -6.797 -6.431 1.00 0.00 O ATOM 376 CB ILE A 26 16.450 -6.470 -5.974 1.00 0.00 C ATOM 377 CG1 ILE A 26 16.593 -6.929 -4.521 1.00 0.00 C ATOM 378 CG2 ILE A 26 15.783 -5.105 -6.041 1.00 0.00 C ATOM 379 CD1 ILE A 26 17.957 -6.644 -3.929 1.00 0.00 C ATOM 0 H ILE A 26 15.658 -6.134 -8.379 1.00 0.00 H new ATOM 0 HA ILE A 26 16.156 -8.469 -6.733 1.00 0.00 H new ATOM 0 HB ILE A 26 17.447 -6.385 -6.407 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.833 -6.435 -3.916 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.398 -8.000 -4.466 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.362 -4.388 -5.459 1.00 0.00 H new ATOM 0 HG22 ILE A 26 15.734 -4.774 -7.079 1.00 0.00 H new ATOM 0 HG23 ILE A 26 14.774 -5.173 -5.634 1.00 0.00 H new ATOM 0 HD11 ILE A 26 17.987 -6.996 -2.898 1.00 0.00 H new ATOM 0 HD12 ILE A 26 18.721 -7.160 -4.511 1.00 0.00 H new ATOM 0 HD13 ILE A 26 18.147 -5.571 -3.952 1.00 0.00 H new ATOM 391 N THR A 27 14.034 -8.708 -5.438 1.00 0.00 N ATOM 392 CA THR A 27 12.739 -8.956 -4.814 1.00 0.00 C ATOM 393 C THR A 27 12.541 -8.064 -3.592 1.00 0.00 C ATOM 394 O THR A 27 12.411 -8.550 -2.468 1.00 0.00 O ATOM 395 CB THR A 27 12.619 -10.423 -4.406 1.00 0.00 C ATOM 396 OG1 THR A 27 13.023 -11.274 -5.463 1.00 0.00 O ATOM 397 CG2 THR A 27 11.215 -10.816 -4.007 1.00 0.00 C ATOM 0 H THR A 27 14.741 -9.416 -5.237 1.00 0.00 H new ATOM 0 HA THR A 27 11.964 -8.721 -5.544 1.00 0.00 H new ATOM 0 HB THR A 27 13.271 -10.538 -3.540 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.940 -12.209 -5.180 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.197 -11.870 -3.728 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.895 -10.211 -3.159 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.539 -10.651 -4.846 1.00 0.00 H new ATOM 405 N ALA A 28 12.523 -6.757 -3.819 1.00 0.00 N ATOM 406 CA ALA A 28 12.345 -5.796 -2.737 1.00 0.00 C ATOM 407 C ALA A 28 11.114 -4.924 -2.962 1.00 0.00 C ATOM 408 O ALA A 28 10.444 -4.529 -2.008 1.00 0.00 O ATOM 409 CB ALA A 28 13.589 -4.935 -2.595 1.00 0.00 C ATOM 0 H ALA A 28 12.629 -6.337 -4.743 1.00 0.00 H new ATOM 0 HA ALA A 28 12.190 -6.352 -1.813 1.00 0.00 H new ATOM 0 HB1 ALA A 28 13.446 -4.220 -1.784 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.447 -5.569 -2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.767 -4.397 -3.526 1.00 0.00 H new ATOM 415 N CYS A 29 10.826 -4.625 -4.227 1.00 0.00 N ATOM 416 CA CYS A 29 9.682 -3.797 -4.589 1.00 0.00 C ATOM 417 C CYS A 29 9.797 -2.402 -3.981 1.00 0.00 C ATOM 418 O CYS A 29 10.231 -2.243 -2.840 1.00 0.00 O ATOM 419 CB CYS A 29 8.367 -4.470 -4.164 1.00 0.00 C ATOM 420 SG CYS A 29 7.706 -3.937 -2.544 1.00 0.00 S ATOM 0 H CYS A 29 11.376 -4.948 -5.023 1.00 0.00 H new ATOM 0 HA CYS A 29 9.677 -3.689 -5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.614 -4.274 -4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.522 -5.549 -4.138 1.00 0.00 H new ATOM 425 N LYS A 30 9.399 -1.394 -4.749 1.00 0.00 N ATOM 426 CA LYS A 30 9.451 -0.013 -4.284 1.00 0.00 C ATOM 427 C LYS A 30 8.420 0.225 -3.184 1.00 0.00 C ATOM 428 O LYS A 30 8.637 1.027 -2.276 1.00 0.00 O ATOM 429 CB LYS A 30 9.209 0.951 -5.448 1.00 0.00 C ATOM 430 CG LYS A 30 10.195 2.107 -5.496 1.00 0.00 C ATOM 431 CD LYS A 30 9.484 3.451 -5.511 1.00 0.00 C ATOM 432 CE LYS A 30 10.157 4.428 -6.464 1.00 0.00 C ATOM 433 NZ LYS A 30 9.567 5.792 -6.370 1.00 0.00 N ATOM 0 H LYS A 30 9.037 -1.507 -5.696 1.00 0.00 H new ATOM 0 HA LYS A 30 10.444 0.171 -3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.265 0.397 -6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.197 1.350 -5.374 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.858 2.056 -4.633 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.820 2.016 -6.384 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.444 3.310 -5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.475 3.870 -4.505 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.223 4.477 -6.240 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.062 4.061 -7.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.053 6.427 -7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.556 5.750 -6.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.680 6.153 -5.401 1.00 0.00 H new ATOM 447 N ASN A 31 7.299 -0.483 -3.276 1.00 0.00 N ATOM 448 CA ASN A 31 6.225 -0.359 -2.294 1.00 0.00 C ATOM 449 C ASN A 31 5.799 1.096 -2.122 1.00 0.00 C ATOM 450 O ASN A 31 6.389 2.000 -2.713 1.00 0.00 O ATOM 451 CB ASN A 31 6.667 -0.935 -0.947 1.00 0.00 C ATOM 452 CG ASN A 31 5.562 -1.715 -0.262 1.00 0.00 C ATOM 453 OD1 ASN A 31 4.391 -1.606 -0.627 1.00 0.00 O ATOM 454 ND2 ASN A 31 5.929 -2.507 0.740 1.00 0.00 N ATOM 0 H ASN A 31 7.109 -1.151 -4.023 1.00 0.00 H new ATOM 0 HA ASN A 31 5.369 -0.925 -2.662 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.528 -1.586 -1.098 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.992 -0.123 -0.297 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.229 -3.055 1.240 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.911 -2.567 1.009 1.00 0.00 H new ATOM 461 N CYS A 32 4.771 1.311 -1.310 1.00 0.00 N ATOM 462 CA CYS A 32 4.265 2.655 -1.058 1.00 0.00 C ATOM 463 C CYS A 32 5.116 3.367 -0.011 1.00 0.00 C ATOM 464 O CYS A 32 5.379 4.564 -0.118 1.00 0.00 O ATOM 465 CB CYS A 32 2.806 2.597 -0.598 1.00 0.00 C ATOM 466 SG CYS A 32 1.642 3.463 -1.706 1.00 0.00 S ATOM 0 H CYS A 32 4.271 0.572 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 32 4.320 3.219 -1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.503 1.553 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.733 3.031 0.399 1.00 0.00 H new ATOM 471 N ALA A 33 5.544 2.620 1.002 1.00 0.00 N ATOM 472 CA ALA A 33 6.366 3.178 2.068 1.00 0.00 C ATOM 473 C ALA A 33 7.841 3.172 1.682 1.00 0.00 C ATOM 474 O ALA A 33 8.645 3.789 2.411 1.00 0.00 O ATOM 475 CB ALA A 33 6.154 2.401 3.359 1.00 0.00 C ATOM 476 OXT ALA A 33 8.180 2.550 0.654 1.00 0.00 O ATOM 0 H ALA A 33 5.335 1.627 1.106 1.00 0.00 H new ATOM 0 HA ALA A 33 6.062 4.213 2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.774 2.828 4.147 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.105 2.459 3.651 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.430 1.358 3.205 1.00 0.00 H new TER 482 ALA A 33