USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 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 NoAdj-H: A 10 DBB H : A 10 DBB N : A 9 LEU C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 164:sc= -0.0196 (180deg=-0.265) 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= 0.227 K(o=0.23,f=-4.4!) USER MOD Single : A 18 SER OG : rot 180:sc= 0.058 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -48:sc= 0.642 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.089 USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0466) USER MOD Single : A 31 ASN : amide:sc= -0.405 X(o=-0.41,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.168 6.679 -5.821 1.00 0.00 N ATOM 2 CA ALA A 1 -12.338 6.014 -5.191 1.00 0.00 C ATOM 3 C ALA A 1 -13.569 6.109 -6.086 1.00 0.00 C ATOM 4 O ALA A 1 -14.695 6.216 -5.602 1.00 0.00 O ATOM 5 CB ALA A 1 -12.627 6.631 -3.831 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.433 6.842 -5.103 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.787 6.071 -6.574 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.463 7.590 -6.227 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.096 4.960 -5.056 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -13.487 6.134 -3.381 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.758 6.509 -3.184 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.844 7.692 -3.952 1.00 0.00 H new ATOM 13 N ASP A 2 -13.346 6.069 -7.396 1.00 0.00 N ATOM 14 CA ASP A 2 -14.437 6.151 -8.359 1.00 0.00 C ATOM 15 C ASP A 2 -14.889 4.759 -8.790 1.00 0.00 C ATOM 16 O ASP A 2 -16.072 4.528 -9.040 1.00 0.00 O ATOM 17 CB ASP A 2 -14.006 6.962 -9.583 1.00 0.00 C ATOM 18 CG ASP A 2 -15.121 7.839 -10.118 1.00 0.00 C ATOM 19 OD1 ASP A 2 -15.823 8.471 -9.301 1.00 0.00 O ATOM 20 OD2 ASP A 2 -15.291 7.895 -11.353 1.00 0.00 O ATOM 0 H ASP A 2 -12.420 5.980 -7.814 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.276 6.653 -7.877 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.152 7.586 -9.320 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.674 6.282 -10.368 1.00 0.00 H new ATOM 25 N ARG A 3 -13.937 3.834 -8.875 1.00 0.00 N ATOM 26 CA ARG A 3 -14.237 2.464 -9.276 1.00 0.00 C ATOM 27 C ARG A 3 -14.464 1.577 -8.057 1.00 0.00 C ATOM 28 O ARG A 3 -15.214 0.602 -8.118 1.00 0.00 O ATOM 29 CB ARG A 3 -13.099 1.900 -10.128 1.00 0.00 C ATOM 30 CG ARG A 3 -13.392 0.521 -10.699 1.00 0.00 C ATOM 31 CD ARG A 3 -12.128 -0.148 -11.214 1.00 0.00 C ATOM 32 NE ARG A 3 -11.510 0.612 -12.299 1.00 0.00 N ATOM 33 CZ ARG A 3 -10.247 0.452 -12.689 1.00 0.00 C ATOM 34 NH1 ARG A 3 -9.466 -0.436 -12.088 1.00 0.00 N ATOM 35 NH2 ARG A 3 -9.764 1.184 -13.684 1.00 0.00 N ATOM 0 H ARG A 3 -12.953 4.008 -8.672 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.152 2.477 -9.867 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.895 2.588 -10.948 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -12.194 1.849 -9.523 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -13.848 -0.103 -9.930 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -14.115 0.608 -11.510 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.416 -0.256 -10.396 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.366 -1.152 -11.565 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.079 1.305 -12.785 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.832 -1.001 -11.322 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.499 -0.553 -12.392 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.360 1.869 -14.149 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.797 1.062 -13.984 1.00 0.00 H new ATOM 49 N GLY A 4 -13.813 1.921 -6.952 1.00 0.00 N ATOM 50 CA GLY A 4 -13.961 1.143 -5.736 1.00 0.00 C ATOM 51 C GLY A 4 -12.873 1.442 -4.722 1.00 0.00 C ATOM 52 O GLY A 4 -12.073 0.569 -4.385 1.00 0.00 O ATOM 0 H GLY A 4 -13.187 2.723 -6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.935 1.350 -5.292 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.942 0.081 -5.983 1.00 0.00 H new ATOM 56 N TRP A 5 -12.845 2.678 -4.235 1.00 0.00 N ATOM 57 CA TRP A 5 -11.849 3.093 -3.254 1.00 0.00 C ATOM 58 C TRP A 5 -10.443 3.015 -3.840 1.00 0.00 C ATOM 59 O TRP A 5 -10.025 1.972 -4.342 1.00 0.00 O ATOM 60 CB TRP A 5 -11.940 2.223 -1.999 1.00 0.00 C ATOM 61 CG TRP A 5 -11.339 2.866 -0.786 1.00 0.00 C ATOM 62 CD1 TRP A 5 -10.118 3.472 -0.700 1.00 0.00 C ATOM 63 CD2 TRP A 5 -11.930 2.966 0.514 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.915 3.943 0.574 1.00 0.00 N ATOM 65 CE2 TRP A 5 -11.013 3.644 1.338 1.00 0.00 C ATOM 66 CE3 TRP A 5 -13.145 2.547 1.062 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -11.274 3.913 2.680 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -13.404 2.815 2.393 1.00 0.00 C ATOM 69 CH2 TRP A 5 -12.472 3.493 3.189 1.00 0.00 C ATOM 0 H TRP A 5 -13.502 3.411 -4.504 1.00 0.00 H new ATOM 0 HA TRP A 5 -12.054 4.129 -2.983 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -12.987 1.994 -1.799 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -11.437 1.274 -2.186 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.415 3.567 -1.514 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -9.083 4.435 0.899 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -13.869 2.023 0.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.556 4.434 3.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -14.340 2.496 2.826 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -12.704 3.688 4.226 1.00 0.00 H new ATOM 80 N ILE A 6 -9.715 4.126 -3.771 1.00 0.00 N ATOM 81 CA ILE A 6 -8.355 4.184 -4.293 1.00 0.00 C ATOM 82 C ILE A 6 -7.473 3.118 -3.646 1.00 0.00 C ATOM 83 O ILE A 6 -7.267 3.122 -2.432 1.00 0.00 O ATOM 84 CB ILE A 6 -7.730 5.580 -4.073 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.423 5.719 -4.865 1.00 0.00 C ATOM 86 CG2 ILE A 6 -7.502 5.843 -2.590 1.00 0.00 C ATOM 87 CD1 ILE A 6 -5.259 4.940 -4.286 1.00 0.00 C ATOM 0 H ILE A 6 -10.045 4.998 -3.358 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.412 3.992 -5.364 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.429 6.330 -4.442 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.595 5.386 -5.889 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.151 6.773 -4.914 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.061 6.831 -2.459 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.454 5.798 -2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.827 5.089 -2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.375 5.093 -4.905 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.057 5.287 -3.273 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.507 3.879 -4.263 1.00 0.00 H new ATOM 99 N LYS A 7 -6.960 2.207 -4.464 1.00 0.00 N ATOM 100 CA LYS A 7 -6.103 1.134 -3.972 1.00 0.00 C ATOM 101 C LYS A 7 -4.630 1.479 -4.166 1.00 0.00 C ATOM 102 O LYS A 7 -4.123 1.471 -5.287 1.00 0.00 O ATOM 103 CB LYS A 7 -6.430 -0.178 -4.689 1.00 0.00 C ATOM 104 CG LYS A 7 -6.292 -0.096 -6.201 1.00 0.00 C ATOM 105 CD LYS A 7 -7.549 -0.582 -6.906 1.00 0.00 C ATOM 106 CE LYS A 7 -7.337 -0.697 -8.408 1.00 0.00 C ATOM 107 NZ LYS A 7 -8.100 -1.834 -8.992 1.00 0.00 N ATOM 0 H LYS A 7 -7.122 2.189 -5.471 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.291 1.014 -2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.771 -0.961 -4.314 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.449 -0.474 -4.441 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.086 0.934 -6.493 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.440 -0.695 -6.522 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.841 -1.552 -6.503 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.370 0.107 -6.705 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.644 0.231 -8.890 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.275 -0.828 -8.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.928 -1.877 -10.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.790 -2.723 -8.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.116 -1.697 -8.817 1.00 0.00 H new HETATM 121 N DBB A 8 -3.949 1.780 -3.065 1.00 0.00 N HETATM 122 CA DBB A 8 -2.533 2.127 -3.113 1.00 0.00 C HETATM 123 C DBB A 8 -2.324 3.605 -2.786 1.00 0.00 C HETATM 124 O DBB A 8 -1.583 4.303 -3.478 1.00 0.00 O HETATM 125 CB DBB A 8 -1.743 1.244 -2.144 1.00 0.00 C HETATM 126 CG DBB A 8 -0.244 1.440 -2.220 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.103 1.205 -3.226 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.000 2.476 -1.984 1.00 0.00 H new HETATM 0 HG1 DBB A 8 0.246 0.780 -1.504 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -1.974 0.199 -2.349 1.00 0.00 H new HETATM 0 HA DBB A 8 -2.168 1.952 -4.125 1.00 0.00 H new ATOM 133 N LEU A 9 -2.991 4.079 -1.736 1.00 0.00 N ATOM 134 CA LEU A 9 -2.890 5.478 -1.328 1.00 0.00 C ATOM 135 C LEU A 9 -1.668 5.737 -0.443 1.00 0.00 C ATOM 136 O LEU A 9 -1.646 6.703 0.319 1.00 0.00 O ATOM 137 CB LEU A 9 -4.168 5.910 -0.598 1.00 0.00 C ATOM 138 CG LEU A 9 -4.288 5.446 0.858 1.00 0.00 C ATOM 139 CD1 LEU A 9 -5.324 6.279 1.597 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.649 3.968 0.923 1.00 0.00 C ATOM 0 H LEU A 9 -3.608 3.514 -1.152 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.768 6.071 -2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.227 6.998 -0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.027 5.533 -1.153 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.322 5.584 1.343 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.397 5.937 2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.026 7.327 1.582 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.293 6.171 1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.729 3.659 1.965 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.603 3.804 0.421 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.874 3.382 0.429 1.00 0.00 H new HETATM 152 N DBB A 10 -0.649 4.888 -0.552 1.00 0.00 N HETATM 153 CA DBB A 10 0.567 5.058 0.237 1.00 0.00 C HETATM 154 C DBB A 10 0.744 3.938 1.259 1.00 0.00 C HETATM 155 O DBB A 10 0.426 2.779 0.993 1.00 0.00 O HETATM 156 CB DBB A 10 1.778 5.110 -0.682 1.00 0.00 C HETATM 157 CG DBB A 10 1.989 3.840 -1.482 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.134 3.001 -0.801 1.00 0.00 H new HETATM 0 HG2 DBB A 10 1.115 3.654 -2.107 1.00 0.00 H new HETATM 0 HG1 DBB A 10 2.870 3.950 -2.114 1.00 0.00 H new HETATM 0 HB2 DBB A 10 2.669 5.305 -0.085 1.00 0.00 H new HETATM 0 HA DBB A 10 0.476 5.997 0.784 1.00 0.00 H new ATOM 164 N LYS A 11 1.268 4.301 2.427 1.00 0.00 N ATOM 165 CA LYS A 11 1.511 3.340 3.501 1.00 0.00 C ATOM 166 C LYS A 11 0.212 2.742 4.041 1.00 0.00 C ATOM 167 O LYS A 11 0.242 1.796 4.829 1.00 0.00 O ATOM 168 CB LYS A 11 2.284 4.008 4.640 1.00 0.00 C ATOM 169 CG LYS A 11 1.723 5.362 5.044 1.00 0.00 C ATOM 170 CD LYS A 11 1.830 5.584 6.545 1.00 0.00 C ATOM 171 CE LYS A 11 0.497 5.356 7.239 1.00 0.00 C ATOM 172 NZ LYS A 11 0.652 5.238 8.715 1.00 0.00 N ATOM 0 H LYS A 11 1.534 5.259 2.655 1.00 0.00 H new ATOM 0 HA LYS A 11 2.102 2.526 3.081 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.278 3.348 5.508 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.324 4.130 4.339 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.261 6.151 4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.679 5.430 4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.578 4.909 6.961 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.174 6.600 6.740 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.177 6.181 7.010 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.035 4.449 6.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.280 5.083 9.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.275 4.435 8.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.069 6.113 9.091 1.00 0.00 H new ATOM 186 N ASP A 12 -0.927 3.288 3.622 1.00 0.00 N ATOM 187 CA ASP A 12 -2.222 2.791 4.076 1.00 0.00 C ATOM 188 C ASP A 12 -2.705 1.626 3.212 1.00 0.00 C ATOM 189 O ASP A 12 -3.907 1.395 3.084 1.00 0.00 O ATOM 190 CB ASP A 12 -3.256 3.917 4.056 1.00 0.00 C ATOM 191 CG ASP A 12 -3.134 4.837 5.256 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.629 4.381 6.303 1.00 0.00 O ATOM 193 OD2 ASP A 12 -3.543 6.011 5.147 1.00 0.00 O ATOM 0 H ASP A 12 -0.979 4.072 2.971 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.101 2.429 5.097 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.137 4.499 3.142 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.257 3.487 4.032 1.00 0.00 H new ATOM 198 N CYS A 13 -1.763 0.897 2.619 1.00 0.00 N ATOM 199 CA CYS A 13 -2.095 -0.240 1.769 1.00 0.00 C ATOM 200 C CYS A 13 -1.533 -1.538 2.347 1.00 0.00 C ATOM 201 O CYS A 13 -0.323 -1.763 2.317 1.00 0.00 O ATOM 202 CB CYS A 13 -1.543 -0.015 0.361 1.00 0.00 C ATOM 203 SG CYS A 13 -2.049 1.568 -0.380 1.00 0.00 S ATOM 0 H CYS A 13 -0.763 1.075 2.712 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.180 -0.328 1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.454 -0.058 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.873 -0.830 -0.283 1.00 0.00 H new ATOM 208 N PRO A 14 -2.402 -2.413 2.888 1.00 0.00 N ATOM 209 CA PRO A 14 -1.979 -3.690 3.474 1.00 0.00 C ATOM 210 C PRO A 14 -1.513 -4.691 2.419 1.00 0.00 C ATOM 211 O PRO A 14 -1.996 -5.821 2.363 1.00 0.00 O ATOM 212 CB PRO A 14 -3.241 -4.212 4.182 1.00 0.00 C ATOM 213 CG PRO A 14 -4.218 -3.084 4.158 1.00 0.00 C ATOM 214 CD PRO A 14 -3.855 -2.235 2.977 1.00 0.00 C ATOM 0 HA PRO A 14 -1.128 -3.558 4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.642 -5.087 3.671 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.018 -4.514 5.205 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.239 -3.456 4.070 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.168 -2.507 5.081 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.360 -2.566 2.070 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.127 -1.191 3.130 1.00 0.00 H new ATOM 222 N ASN A 15 -0.570 -4.268 1.585 1.00 0.00 N ATOM 223 CA ASN A 15 -0.037 -5.117 0.536 1.00 0.00 C ATOM 224 C ASN A 15 1.349 -4.624 0.117 1.00 0.00 C ATOM 225 O ASN A 15 2.091 -4.076 0.933 1.00 0.00 O ATOM 226 CB ASN A 15 -0.996 -5.134 -0.659 1.00 0.00 C ATOM 227 CG ASN A 15 -1.052 -6.491 -1.336 1.00 0.00 C ATOM 228 OD1 ASN A 15 -0.036 -7.009 -1.798 1.00 0.00 O ATOM 229 ND2 ASN A 15 -2.245 -7.072 -1.396 1.00 0.00 N ATOM 0 H ASN A 15 -0.159 -3.335 1.619 1.00 0.00 H new ATOM 0 HA ASN A 15 0.062 -6.135 0.912 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.995 -4.857 -0.323 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -0.683 -4.382 -1.383 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.346 -7.985 -1.839 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.060 -6.605 -0.999 1.00 0.00 H new ATOM 236 N VAL A 16 1.695 -4.815 -1.152 1.00 0.00 N ATOM 237 CA VAL A 16 2.992 -4.386 -1.668 1.00 0.00 C ATOM 238 C VAL A 16 4.129 -4.828 -0.750 1.00 0.00 C ATOM 239 O VAL A 16 5.120 -4.117 -0.585 1.00 0.00 O ATOM 240 CB VAL A 16 3.049 -2.855 -1.837 1.00 0.00 C ATOM 241 CG1 VAL A 16 4.293 -2.447 -2.614 1.00 0.00 C ATOM 242 CG2 VAL A 16 1.792 -2.343 -2.524 1.00 0.00 C ATOM 0 H VAL A 16 1.095 -5.265 -1.844 1.00 0.00 H new ATOM 0 HA VAL A 16 3.115 -4.859 -2.642 1.00 0.00 H new ATOM 0 HB VAL A 16 3.103 -2.403 -0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.315 -1.363 -2.723 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.182 -2.776 -2.076 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.274 -2.910 -3.601 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.853 -1.260 -2.633 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.702 -2.803 -3.508 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.919 -2.599 -1.923 1.00 0.00 H new ATOM 252 N ILE A 17 3.977 -6.007 -0.155 1.00 0.00 N ATOM 253 CA ILE A 17 4.988 -6.545 0.747 1.00 0.00 C ATOM 254 C ILE A 17 5.963 -7.460 0.008 1.00 0.00 C ATOM 255 O ILE A 17 6.682 -8.244 0.630 1.00 0.00 O ATOM 256 CB ILE A 17 4.344 -7.331 1.905 1.00 0.00 C ATOM 257 CG1 ILE A 17 3.186 -6.537 2.510 1.00 0.00 C ATOM 258 CG2 ILE A 17 5.384 -7.655 2.968 1.00 0.00 C ATOM 259 CD1 ILE A 17 2.313 -7.353 3.440 1.00 0.00 C ATOM 0 H ILE A 17 3.163 -6.608 -0.282 1.00 0.00 H new ATOM 0 HA ILE A 17 5.533 -5.692 1.151 1.00 0.00 H new ATOM 0 HB ILE A 17 3.949 -8.268 1.512 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.588 -5.684 3.057 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.570 -6.137 1.704 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.914 -8.210 3.780 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.178 -8.258 2.528 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.806 -6.729 3.359 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.513 -6.725 3.832 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.882 -8.191 2.892 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.915 -7.731 4.266 1.00 0.00 H new ATOM 271 N SER A 18 5.987 -7.355 -1.317 1.00 0.00 N ATOM 272 CA SER A 18 6.876 -8.174 -2.132 1.00 0.00 C ATOM 273 C SER A 18 7.817 -7.299 -2.956 1.00 0.00 C ATOM 274 O SER A 18 9.025 -7.275 -2.720 1.00 0.00 O ATOM 275 CB SER A 18 6.065 -9.082 -3.057 1.00 0.00 C ATOM 276 OG SER A 18 5.170 -8.328 -3.857 1.00 0.00 O ATOM 0 H SER A 18 5.401 -6.711 -1.848 1.00 0.00 H new ATOM 0 HA SER A 18 7.474 -8.792 -1.463 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.740 -9.650 -3.698 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.506 -9.805 -2.463 1.00 0.00 H new ATOM 0 HG SER A 18 4.665 -8.932 -4.441 1.00 0.00 H new ATOM 282 N SER A 19 7.254 -6.580 -3.921 1.00 0.00 N ATOM 283 CA SER A 19 8.040 -5.702 -4.781 1.00 0.00 C ATOM 284 C SER A 19 7.151 -5.015 -5.814 1.00 0.00 C ATOM 285 O SER A 19 6.613 -5.662 -6.712 1.00 0.00 O ATOM 286 CB SER A 19 9.145 -6.495 -5.484 1.00 0.00 C ATOM 287 OG SER A 19 10.408 -5.878 -5.304 1.00 0.00 O ATOM 0 H SER A 19 6.255 -6.588 -4.128 1.00 0.00 H new ATOM 0 HA SER A 19 8.497 -4.935 -4.155 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.174 -7.511 -5.091 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.922 -6.571 -6.548 1.00 0.00 H new ATOM 0 HG SER A 19 11.097 -6.404 -5.761 1.00 0.00 H new ATOM 293 N ILE A 20 7.006 -3.701 -5.681 1.00 0.00 N ATOM 294 CA ILE A 20 6.188 -2.925 -6.603 1.00 0.00 C ATOM 295 C ILE A 20 4.712 -3.302 -6.478 1.00 0.00 C ATOM 296 O ILE A 20 4.376 -4.451 -6.192 1.00 0.00 O ATOM 297 CB ILE A 20 6.671 -3.109 -8.065 1.00 0.00 C ATOM 298 CG1 ILE A 20 6.986 -1.746 -8.685 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.644 -3.861 -8.906 1.00 0.00 C ATOM 300 CD1 ILE A 20 7.349 -1.813 -10.155 1.00 0.00 C ATOM 0 H ILE A 20 7.445 -3.151 -4.942 1.00 0.00 H new ATOM 0 HA ILE A 20 6.296 -1.874 -6.336 1.00 0.00 H new ATOM 0 HB ILE A 20 7.579 -3.711 -8.049 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.122 -1.093 -8.563 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.810 -1.290 -8.137 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.018 -3.971 -9.924 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.472 -4.847 -8.474 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.708 -3.303 -8.921 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.559 -0.809 -10.524 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.232 -2.439 -10.284 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.517 -2.239 -10.716 1.00 0.00 H new ATOM 312 N CYS A 21 3.839 -2.324 -6.694 1.00 0.00 N ATOM 313 CA CYS A 21 2.401 -2.552 -6.605 1.00 0.00 C ATOM 314 C CYS A 21 1.897 -3.322 -7.821 1.00 0.00 C ATOM 315 O CYS A 21 1.172 -2.782 -8.657 1.00 0.00 O ATOM 316 CB CYS A 21 1.647 -1.226 -6.488 1.00 0.00 C ATOM 317 SG CYS A 21 2.478 0.029 -5.454 1.00 0.00 S ATOM 0 H CYS A 21 4.101 -1.367 -6.932 1.00 0.00 H new ATOM 0 HA CYS A 21 2.215 -3.145 -5.710 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.501 -0.816 -7.487 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.657 -1.421 -6.076 1.00 0.00 H new ATOM 322 N ALA A 22 2.290 -4.585 -7.914 1.00 0.00 N ATOM 323 CA ALA A 22 1.881 -5.431 -9.025 1.00 0.00 C ATOM 324 C ALA A 22 0.999 -6.580 -8.547 1.00 0.00 C ATOM 325 O ALA A 22 1.409 -7.741 -8.560 1.00 0.00 O ATOM 326 CB ALA A 22 3.104 -5.964 -9.754 1.00 0.00 C ATOM 0 H ALA A 22 2.892 -5.046 -7.232 1.00 0.00 H new ATOM 0 HA ALA A 22 1.294 -4.826 -9.716 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.786 -6.596 -10.583 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.691 -5.130 -10.138 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.712 -6.549 -9.064 1.00 0.00 H new ATOM 332 N GLY A 23 -0.217 -6.248 -8.126 1.00 0.00 N ATOM 333 CA GLY A 23 -1.141 -7.260 -7.649 1.00 0.00 C ATOM 334 C GLY A 23 -2.546 -7.057 -8.180 1.00 0.00 C ATOM 335 O GLY A 23 -3.466 -6.757 -7.418 1.00 0.00 O ATOM 0 H GLY A 23 -0.579 -5.295 -8.107 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.782 -8.245 -7.947 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.162 -7.244 -6.559 1.00 0.00 H new ATOM 339 N THR A 24 -2.711 -7.221 -9.491 1.00 0.00 N ATOM 340 CA THR A 24 -4.013 -7.057 -10.138 1.00 0.00 C ATOM 341 C THR A 24 -4.736 -5.811 -9.629 1.00 0.00 C ATOM 342 O THR A 24 -5.940 -5.841 -9.372 1.00 0.00 O ATOM 343 CB THR A 24 -4.881 -8.297 -9.913 1.00 0.00 C ATOM 344 OG1 THR A 24 -6.092 -8.199 -10.642 1.00 0.00 O ATOM 345 CG2 THR A 24 -5.237 -8.529 -8.460 1.00 0.00 C ATOM 0 H THR A 24 -1.955 -7.469 -10.130 1.00 0.00 H new ATOM 0 HA THR A 24 -3.839 -6.933 -11.207 1.00 0.00 H new ATOM 0 HB THR A 24 -4.277 -9.136 -10.258 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.498 -7.321 -10.485 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.853 -9.424 -8.375 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.325 -8.660 -7.878 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.790 -7.670 -8.079 1.00 0.00 H new ATOM 353 N ILE A 25 -3.994 -4.716 -9.489 1.00 0.00 N ATOM 354 CA ILE A 25 -4.565 -3.462 -9.012 1.00 0.00 C ATOM 355 C ILE A 25 -3.954 -2.266 -9.737 1.00 0.00 C ATOM 356 O ILE A 25 -4.672 -1.425 -10.279 1.00 0.00 O ATOM 357 CB ILE A 25 -4.368 -3.283 -7.492 1.00 0.00 C ATOM 358 CG1 ILE A 25 -3.009 -3.831 -7.043 1.00 0.00 C ATOM 359 CG2 ILE A 25 -5.496 -3.962 -6.731 1.00 0.00 C ATOM 360 CD1 ILE A 25 -2.160 -2.813 -6.314 1.00 0.00 C ATOM 0 H ILE A 25 -2.997 -4.673 -9.699 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.633 -3.508 -9.224 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.388 -2.216 -7.270 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.170 -4.691 -6.393 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.464 -4.189 -7.916 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.345 -3.828 -5.660 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.449 -3.519 -7.021 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.504 -5.026 -6.966 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.213 -3.269 -6.025 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.969 -1.963 -6.969 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.686 -2.473 -5.422 1.00 0.00 H new ATOM 372 N ILE A 26 -2.627 -2.194 -9.745 1.00 0.00 N ATOM 373 CA ILE A 26 -1.925 -1.100 -10.405 1.00 0.00 C ATOM 374 C ILE A 26 -1.078 -1.613 -11.564 1.00 0.00 C ATOM 375 O ILE A 26 -0.727 -2.791 -11.615 1.00 0.00 O ATOM 376 CB ILE A 26 -1.021 -0.336 -9.419 1.00 0.00 C ATOM 377 CG1 ILE A 26 -1.808 0.048 -8.165 1.00 0.00 C ATOM 378 CG2 ILE A 26 -0.437 0.902 -10.083 1.00 0.00 C ATOM 379 CD1 ILE A 26 -0.937 0.554 -7.035 1.00 0.00 C ATOM 0 H ILE A 26 -2.016 -2.880 -9.302 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.686 -0.420 -10.788 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.199 -0.988 -9.125 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.536 0.817 -8.424 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.370 -0.819 -7.819 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.199 1.430 -9.373 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.155 0.605 -10.949 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.246 1.559 -10.404 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.562 0.807 -6.179 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.226 -0.221 -6.748 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.394 1.441 -7.363 1.00 0.00 H new ATOM 391 N THR A 27 -0.755 -0.721 -12.494 1.00 0.00 N ATOM 392 CA THR A 27 0.049 -1.083 -13.656 1.00 0.00 C ATOM 393 C THR A 27 1.441 -1.547 -13.236 1.00 0.00 C ATOM 394 O THR A 27 1.713 -2.746 -13.173 1.00 0.00 O ATOM 395 CB THR A 27 0.157 0.102 -14.616 1.00 0.00 C ATOM 396 OG1 THR A 27 0.240 1.321 -13.902 1.00 0.00 O ATOM 397 CG2 THR A 27 -1.012 0.208 -15.572 1.00 0.00 C ATOM 0 H THR A 27 -1.038 0.259 -12.466 1.00 0.00 H new ATOM 0 HA THR A 27 -0.447 -1.909 -14.166 1.00 0.00 H new ATOM 0 HB THR A 27 1.063 -0.079 -15.195 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.310 2.066 -14.534 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.871 1.070 -16.224 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.072 -0.698 -16.175 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.935 0.328 -15.006 1.00 0.00 H new ATOM 405 N ALA A 28 2.321 -0.591 -12.951 1.00 0.00 N ATOM 406 CA ALA A 28 3.685 -0.907 -12.541 1.00 0.00 C ATOM 407 C ALA A 28 3.998 -0.340 -11.159 1.00 0.00 C ATOM 408 O ALA A 28 4.768 -0.928 -10.399 1.00 0.00 O ATOM 409 CB ALA A 28 4.677 -0.378 -13.566 1.00 0.00 C ATOM 0 H ALA A 28 2.114 0.407 -12.996 1.00 0.00 H new ATOM 0 HA ALA A 28 3.775 -1.992 -12.484 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.691 -0.620 -13.249 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.480 -0.838 -14.534 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.571 0.704 -13.650 1.00 0.00 H new ATOM 415 N CYS A 29 3.404 0.806 -10.841 1.00 0.00 N ATOM 416 CA CYS A 29 3.627 1.451 -9.551 1.00 0.00 C ATOM 417 C CYS A 29 5.092 1.847 -9.391 1.00 0.00 C ATOM 418 O CYS A 29 5.970 0.992 -9.290 1.00 0.00 O ATOM 419 CB CYS A 29 3.201 0.523 -8.408 1.00 0.00 C ATOM 420 SG CYS A 29 3.568 1.172 -6.742 1.00 0.00 S ATOM 0 H CYS A 29 2.765 1.307 -11.458 1.00 0.00 H new ATOM 0 HA CYS A 29 3.020 2.355 -9.513 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.130 0.337 -8.486 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.701 -0.438 -8.530 1.00 0.00 H new ATOM 425 N LYS A 30 5.346 3.151 -9.371 1.00 0.00 N ATOM 426 CA LYS A 30 6.702 3.664 -9.224 1.00 0.00 C ATOM 427 C LYS A 30 6.942 4.173 -7.810 1.00 0.00 C ATOM 428 O LYS A 30 7.732 3.604 -7.056 1.00 0.00 O ATOM 429 CB LYS A 30 6.958 4.786 -10.234 1.00 0.00 C ATOM 430 CG LYS A 30 8.397 4.854 -10.716 1.00 0.00 C ATOM 431 CD LYS A 30 8.574 4.139 -12.047 1.00 0.00 C ATOM 432 CE LYS A 30 8.947 2.678 -11.849 1.00 0.00 C ATOM 433 NZ LYS A 30 10.365 2.520 -11.425 1.00 0.00 N ATOM 0 H LYS A 30 4.629 3.872 -9.455 1.00 0.00 H new ATOM 0 HA LYS A 30 7.395 2.845 -9.417 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.302 4.647 -11.093 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.690 5.740 -9.780 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.698 5.896 -10.819 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.053 4.405 -9.970 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.651 4.205 -12.622 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.349 4.638 -12.629 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.292 2.235 -11.099 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.783 2.132 -12.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.639 1.519 -11.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.977 3.092 -12.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.470 2.838 -10.440 1.00 0.00 H new ATOM 447 N ASN A 31 6.252 5.246 -7.460 1.00 0.00 N ATOM 448 CA ASN A 31 6.379 5.845 -6.137 1.00 0.00 C ATOM 449 C ASN A 31 5.039 6.391 -5.656 1.00 0.00 C ATOM 450 O ASN A 31 4.121 6.597 -6.449 1.00 0.00 O ATOM 451 CB ASN A 31 7.421 6.964 -6.158 1.00 0.00 C ATOM 452 CG ASN A 31 8.765 6.493 -6.681 1.00 0.00 C ATOM 453 OD1 ASN A 31 9.047 6.586 -7.874 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.601 5.982 -5.784 1.00 0.00 N ATOM 0 H ASN A 31 5.594 5.724 -8.076 1.00 0.00 H new ATOM 0 HA ASN A 31 6.704 5.069 -5.444 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.059 7.782 -6.780 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.545 7.360 -5.150 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.519 5.647 -6.075 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.325 5.924 -4.804 1.00 0.00 H new ATOM 461 N CYS A 32 4.934 6.626 -4.352 1.00 0.00 N ATOM 462 CA CYS A 32 3.706 7.149 -3.765 1.00 0.00 C ATOM 463 C CYS A 32 3.780 8.662 -3.602 1.00 0.00 C ATOM 464 O CYS A 32 2.834 9.379 -3.926 1.00 0.00 O ATOM 465 CB CYS A 32 3.442 6.491 -2.413 1.00 0.00 C ATOM 466 SG CYS A 32 1.685 6.378 -1.976 1.00 0.00 S ATOM 0 H CYS A 32 5.685 6.462 -3.682 1.00 0.00 H new ATOM 0 HA CYS A 32 2.883 6.916 -4.441 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.869 5.488 -2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.963 7.054 -1.639 1.00 0.00 H new ATOM 471 N ALA A 33 4.911 9.143 -3.095 1.00 0.00 N ATOM 472 CA ALA A 33 5.109 10.573 -2.889 1.00 0.00 C ATOM 473 C ALA A 33 5.920 11.185 -4.026 1.00 0.00 C ATOM 474 O ALA A 33 6.126 12.417 -4.008 1.00 0.00 O ATOM 475 CB ALA A 33 5.795 10.823 -1.554 1.00 0.00 C ATOM 476 OXT ALA A 33 6.343 10.427 -4.924 1.00 0.00 O ATOM 0 H ALA A 33 5.704 8.563 -2.819 1.00 0.00 H new ATOM 0 HA ALA A 33 4.130 11.053 -2.878 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.937 11.894 -1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.176 10.429 -0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.764 10.324 -1.544 1.00 0.00 H new TER 482 ALA A 33