USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, 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 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 K(o=0,f=-0.86) USER MOD Single : A 18 SER OG : rot -85:sc= -0.651! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.221 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.164 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -3.68! C(o=-3.7!,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -14.978 7.294 -15.541 1.00 0.00 N ATOM 2 CA ALA A 1 -15.983 8.372 -15.353 1.00 0.00 C ATOM 3 C ALA A 1 -15.749 9.113 -14.041 1.00 0.00 C ATOM 4 O ALA A 1 -15.694 10.343 -14.012 1.00 0.00 O ATOM 5 CB ALA A 1 -17.389 7.795 -15.389 1.00 0.00 C ATOM 0 H1 ALA A 1 -15.158 6.804 -16.441 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.024 7.708 -15.557 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.047 6.614 -14.757 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.874 9.085 -16.170 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.115 8.596 -15.250 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.560 7.313 -16.352 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.502 7.061 -14.591 1.00 0.00 H new ATOM 13 N ASP A 2 -15.610 8.356 -12.958 1.00 0.00 N ATOM 14 CA ASP A 2 -15.379 8.938 -11.642 1.00 0.00 C ATOM 15 C ASP A 2 -14.392 8.097 -10.842 1.00 0.00 C ATOM 16 O ASP A 2 -13.821 7.135 -11.358 1.00 0.00 O ATOM 17 CB ASP A 2 -16.699 9.065 -10.878 1.00 0.00 C ATOM 18 CG ASP A 2 -16.766 10.333 -10.049 1.00 0.00 C ATOM 19 OD1 ASP A 2 -16.890 11.425 -10.643 1.00 0.00 O ATOM 20 OD2 ASP A 2 -16.697 10.234 -8.806 1.00 0.00 O ATOM 0 H ASP A 2 -15.653 7.337 -12.966 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.952 9.931 -11.781 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.528 9.052 -11.585 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -16.823 8.200 -10.226 1.00 0.00 H new ATOM 25 N ARG A 3 -14.194 8.462 -9.580 1.00 0.00 N ATOM 26 CA ARG A 3 -13.273 7.738 -8.711 1.00 0.00 C ATOM 27 C ARG A 3 -13.820 7.647 -7.290 1.00 0.00 C ATOM 28 O ARG A 3 -14.807 8.301 -6.951 1.00 0.00 O ATOM 29 CB ARG A 3 -11.905 8.423 -8.700 1.00 0.00 C ATOM 30 CG ARG A 3 -11.932 9.823 -8.108 1.00 0.00 C ATOM 31 CD ARG A 3 -10.788 10.039 -7.129 1.00 0.00 C ATOM 32 NE ARG A 3 -10.235 11.388 -7.224 1.00 0.00 N ATOM 33 CZ ARG A 3 -9.052 11.741 -6.726 1.00 0.00 C ATOM 34 NH1 ARG A 3 -8.296 10.849 -6.097 1.00 0.00 N ATOM 35 NH2 ARG A 3 -8.622 12.988 -6.858 1.00 0.00 N ATOM 0 H ARG A 3 -14.658 9.254 -9.136 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.163 6.727 -9.103 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -11.205 7.810 -8.132 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.526 8.476 -9.721 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.869 10.559 -8.910 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -12.882 9.985 -7.600 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.142 9.863 -6.113 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.001 9.310 -7.324 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.788 12.101 -7.700 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.621 9.888 -5.993 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.390 11.125 -5.717 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.198 13.678 -7.341 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.715 13.258 -6.476 1.00 0.00 H new ATOM 49 N GLY A 4 -13.171 6.832 -6.464 1.00 0.00 N ATOM 50 CA GLY A 4 -13.606 6.671 -5.089 1.00 0.00 C ATOM 51 C GLY A 4 -12.475 6.257 -4.169 1.00 0.00 C ATOM 52 O GLY A 4 -11.727 7.101 -3.675 1.00 0.00 O ATOM 0 H GLY A 4 -12.352 6.281 -6.722 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.034 7.608 -4.734 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.397 5.923 -5.047 1.00 0.00 H new ATOM 56 N TRP A 5 -12.349 4.954 -3.938 1.00 0.00 N ATOM 57 CA TRP A 5 -11.300 4.429 -3.071 1.00 0.00 C ATOM 58 C TRP A 5 -9.966 4.366 -3.809 1.00 0.00 C ATOM 59 O TRP A 5 -9.866 4.772 -4.967 1.00 0.00 O ATOM 60 CB TRP A 5 -11.682 3.038 -2.559 1.00 0.00 C ATOM 61 CG TRP A 5 -11.609 2.913 -1.067 1.00 0.00 C ATOM 62 CD1 TRP A 5 -10.525 2.533 -0.330 1.00 0.00 C ATOM 63 CD2 TRP A 5 -12.663 3.168 -0.132 1.00 0.00 C ATOM 64 NE1 TRP A 5 -10.842 2.536 1.008 1.00 0.00 N ATOM 65 CE2 TRP A 5 -12.147 2.923 1.154 1.00 0.00 C ATOM 66 CE3 TRP A 5 -13.992 3.582 -0.258 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -12.915 3.077 2.306 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -14.753 3.735 0.887 1.00 0.00 C ATOM 69 CH2 TRP A 5 -14.212 3.483 2.154 1.00 0.00 C ATOM 0 H TRP A 5 -12.960 4.243 -4.339 1.00 0.00 H new ATOM 0 HA TRP A 5 -11.192 5.103 -2.221 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -12.695 2.804 -2.887 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -11.021 2.298 -3.011 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.560 2.269 -0.738 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.208 2.290 1.768 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -14.417 3.779 -1.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -12.501 2.883 3.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -15.781 4.054 0.803 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -14.832 3.612 3.029 1.00 0.00 H new ATOM 80 N ILE A 6 -8.943 3.857 -3.130 1.00 0.00 N ATOM 81 CA ILE A 6 -7.615 3.741 -3.722 1.00 0.00 C ATOM 82 C ILE A 6 -6.939 2.440 -3.306 1.00 0.00 C ATOM 83 O ILE A 6 -6.952 2.068 -2.133 1.00 0.00 O ATOM 84 CB ILE A 6 -6.715 4.926 -3.318 1.00 0.00 C ATOM 85 CG1 ILE A 6 -7.443 6.250 -3.548 1.00 0.00 C ATOM 86 CG2 ILE A 6 -5.409 4.890 -4.098 1.00 0.00 C ATOM 87 CD1 ILE A 6 -8.134 6.784 -2.311 1.00 0.00 C ATOM 0 H ILE A 6 -9.008 3.518 -2.170 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.749 3.747 -4.804 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.483 4.841 -2.256 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.728 6.992 -3.903 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.182 6.116 -4.338 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.785 5.733 -3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.885 3.958 -3.887 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.621 4.953 -5.165 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.629 7.725 -2.549 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.874 6.061 -1.967 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.397 6.950 -1.526 1.00 0.00 H new ATOM 99 N LYS A 7 -6.346 1.751 -4.277 1.00 0.00 N ATOM 100 CA LYS A 7 -5.662 0.491 -4.013 1.00 0.00 C ATOM 101 C LYS A 7 -4.159 0.707 -3.880 1.00 0.00 C ATOM 102 O LYS A 7 -3.361 -0.147 -4.268 1.00 0.00 O ATOM 103 CB LYS A 7 -5.946 -0.513 -5.132 1.00 0.00 C ATOM 104 CG LYS A 7 -5.773 0.068 -6.526 1.00 0.00 C ATOM 105 CD LYS A 7 -5.731 -1.024 -7.583 1.00 0.00 C ATOM 106 CE LYS A 7 -5.570 -0.441 -8.978 1.00 0.00 C ATOM 107 NZ LYS A 7 -4.721 -1.304 -9.845 1.00 0.00 N ATOM 0 H LYS A 7 -6.326 2.045 -5.254 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.040 0.092 -3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.281 -1.369 -5.019 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.965 -0.885 -5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.594 0.752 -6.741 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.853 0.651 -6.567 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.905 -1.703 -7.374 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.647 -1.613 -7.537 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.551 -0.319 -9.436 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.126 0.552 -8.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.635 -0.872 -10.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.776 -1.400 -9.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.158 -2.244 -9.933 1.00 0.00 H new HETATM 121 N DBB A 8 -3.778 1.856 -3.330 1.00 0.00 N HETATM 122 CA DBB A 8 -2.372 2.187 -3.146 1.00 0.00 C HETATM 123 C DBB A 8 -2.207 3.649 -2.748 1.00 0.00 C HETATM 124 O DBB A 8 -1.328 4.346 -3.254 1.00 0.00 O HETATM 125 CB DBB A 8 -1.748 1.278 -2.090 1.00 0.00 C HETATM 126 CG DBB A 8 -0.295 1.597 -1.801 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.290 1.486 -2.714 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.213 2.622 -1.439 1.00 0.00 H new HETATM 0 HG1 DBB A 8 0.084 0.913 -1.042 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -1.826 0.243 -2.421 1.00 0.00 H new HETATM 0 HA DBB A 8 -1.857 2.030 -4.094 1.00 0.00 H new HETATM 0 H DBB A 8 -4.493 2.570 -3.190 1.00 0.00 H new ATOM 133 N LEU A 9 -3.064 4.111 -1.842 1.00 0.00 N ATOM 134 CA LEU A 9 -3.017 5.494 -1.379 1.00 0.00 C ATOM 135 C LEU A 9 -1.637 5.849 -0.830 1.00 0.00 C ATOM 136 O LEU A 9 -1.229 7.009 -0.863 1.00 0.00 O ATOM 137 CB LEU A 9 -4.087 5.735 -0.311 1.00 0.00 C ATOM 138 CG LEU A 9 -3.835 5.049 1.034 1.00 0.00 C ATOM 139 CD1 LEU A 9 -4.154 5.994 2.183 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.662 3.775 1.147 1.00 0.00 C ATOM 0 H LEU A 9 -3.799 3.548 -1.414 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.217 6.139 -2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.173 6.808 -0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.047 5.395 -0.699 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.780 4.781 1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.969 5.489 3.131 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.521 6.879 2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.201 6.292 2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.470 3.301 2.109 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.721 4.021 1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.388 3.091 0.344 1.00 0.00 H new HETATM 152 N DBB A 10 -0.923 4.846 -0.328 1.00 0.00 N HETATM 153 CA DBB A 10 0.410 5.066 0.220 1.00 0.00 C HETATM 154 C DBB A 10 0.797 3.948 1.189 1.00 0.00 C HETATM 155 O DBB A 10 0.745 2.765 0.846 1.00 0.00 O HETATM 156 CB DBB A 10 1.426 5.194 -0.923 1.00 0.00 C HETATM 157 CG DBB A 10 2.594 6.098 -0.578 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.225 7.098 -0.349 1.00 0.00 H new HETATM 0 HG2 DBB A 10 3.120 5.698 0.289 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.278 6.148 -1.425 1.00 0.00 H new HETATM 0 HB2 DBB A 10 0.922 5.582 -1.808 1.00 0.00 H new HETATM 0 HA DBB A 10 0.409 5.997 0.788 1.00 0.00 H new HETATM 0 H DBB A 10 -1.461 4.026 -0.048 1.00 0.00 H new ATOM 164 N LYS A 11 1.177 4.333 2.404 1.00 0.00 N ATOM 165 CA LYS A 11 1.566 3.371 3.432 1.00 0.00 C ATOM 166 C LYS A 11 0.344 2.713 4.075 1.00 0.00 C ATOM 167 O LYS A 11 0.478 1.779 4.866 1.00 0.00 O ATOM 168 CB LYS A 11 2.407 4.058 4.509 1.00 0.00 C ATOM 169 CG LYS A 11 3.798 4.454 4.041 1.00 0.00 C ATOM 170 CD LYS A 11 4.708 4.776 5.216 1.00 0.00 C ATOM 171 CE LYS A 11 5.611 3.603 5.560 1.00 0.00 C ATOM 172 NZ LYS A 11 6.962 4.052 5.999 1.00 0.00 N ATOM 0 H LYS A 11 1.224 5.307 2.702 1.00 0.00 H new ATOM 0 HA LYS A 11 2.158 2.593 2.949 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.882 4.949 4.853 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.498 3.391 5.366 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.231 3.643 3.455 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.729 5.321 3.384 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.317 5.648 4.977 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.104 5.038 6.084 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.151 3.010 6.351 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.709 2.953 4.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.547 3.222 6.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.412 4.596 5.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.871 4.651 6.844 1.00 0.00 H new ATOM 186 N ASP A 12 -0.846 3.209 3.743 1.00 0.00 N ATOM 187 CA ASP A 12 -2.085 2.671 4.299 1.00 0.00 C ATOM 188 C ASP A 12 -2.652 1.549 3.430 1.00 0.00 C ATOM 189 O ASP A 12 -3.860 1.316 3.418 1.00 0.00 O ATOM 190 CB ASP A 12 -3.122 3.786 4.449 1.00 0.00 C ATOM 191 CG ASP A 12 -3.179 4.339 5.859 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.120 4.392 6.519 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.283 4.720 6.304 1.00 0.00 O ATOM 0 H ASP A 12 -0.978 3.983 3.092 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.854 2.253 5.279 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.886 4.593 3.755 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.104 3.404 4.172 1.00 0.00 H new ATOM 198 N CYS A 13 -1.778 0.857 2.703 1.00 0.00 N ATOM 199 CA CYS A 13 -2.200 -0.236 1.836 1.00 0.00 C ATOM 200 C CYS A 13 -1.681 -1.576 2.358 1.00 0.00 C ATOM 201 O CYS A 13 -0.543 -1.959 2.083 1.00 0.00 O ATOM 202 CB CYS A 13 -1.697 -0.001 0.412 1.00 0.00 C ATOM 203 SG CYS A 13 -2.502 1.396 -0.437 1.00 0.00 S ATOM 0 H CYS A 13 -0.774 1.035 2.698 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.290 -0.267 1.831 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.622 0.176 0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.855 -0.908 -0.172 1.00 0.00 H new ATOM 208 N PRO A 14 -2.507 -2.307 3.131 1.00 0.00 N ATOM 209 CA PRO A 14 -2.123 -3.604 3.701 1.00 0.00 C ATOM 210 C PRO A 14 -1.995 -4.699 2.647 1.00 0.00 C ATOM 211 O PRO A 14 -1.338 -5.716 2.874 1.00 0.00 O ATOM 212 CB PRO A 14 -3.266 -3.935 4.674 1.00 0.00 C ATOM 213 CG PRO A 14 -4.061 -2.677 4.807 1.00 0.00 C ATOM 214 CD PRO A 14 -3.871 -1.929 3.521 1.00 0.00 C ATOM 0 HA PRO A 14 -1.143 -3.551 4.176 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.882 -4.749 4.292 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.877 -4.256 5.640 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.115 -2.898 4.978 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.717 -2.086 5.656 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.604 -2.222 2.769 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.970 -0.852 3.660 1.00 0.00 H new ATOM 222 N ASN A 15 -2.627 -4.490 1.501 1.00 0.00 N ATOM 223 CA ASN A 15 -2.585 -5.467 0.416 1.00 0.00 C ATOM 224 C ASN A 15 -1.787 -4.934 -0.772 1.00 0.00 C ATOM 225 O ASN A 15 -0.601 -5.231 -0.914 1.00 0.00 O ATOM 226 CB ASN A 15 -4.005 -5.835 -0.023 1.00 0.00 C ATOM 227 CG ASN A 15 -4.581 -6.981 0.784 1.00 0.00 C ATOM 228 OD1 ASN A 15 -4.291 -7.130 1.971 1.00 0.00 O ATOM 229 ND2 ASN A 15 -5.404 -7.802 0.141 1.00 0.00 N ATOM 0 H ASN A 15 -3.175 -3.655 1.296 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.086 -6.362 0.787 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.651 -4.963 0.078 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.997 -6.106 -1.079 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.822 -8.592 0.632 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -5.618 -7.642 -0.843 1.00 0.00 H new ATOM 236 N VAL A 16 -2.447 -4.146 -1.623 1.00 0.00 N ATOM 237 CA VAL A 16 -1.807 -3.567 -2.802 1.00 0.00 C ATOM 238 C VAL A 16 -0.920 -4.582 -3.525 1.00 0.00 C ATOM 239 O VAL A 16 0.280 -4.365 -3.696 1.00 0.00 O ATOM 240 CB VAL A 16 -0.974 -2.321 -2.430 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.111 -2.671 -1.421 1.00 0.00 C ATOM 242 CG2 VAL A 16 -0.373 -1.679 -3.675 1.00 0.00 C ATOM 0 H VAL A 16 -3.430 -3.894 -1.515 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.608 -3.269 -3.478 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.642 -1.596 -1.965 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.683 -1.776 -1.176 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.348 -3.067 -0.515 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.777 -3.421 -1.848 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.209 -0.803 -3.388 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.275 -2.397 -4.178 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.173 -1.377 -4.351 1.00 0.00 H new ATOM 252 N ILE A 17 -1.521 -5.687 -3.956 1.00 0.00 N ATOM 253 CA ILE A 17 -0.786 -6.725 -4.664 1.00 0.00 C ATOM 254 C ILE A 17 -1.505 -7.129 -5.943 1.00 0.00 C ATOM 255 O ILE A 17 -2.713 -7.364 -5.952 1.00 0.00 O ATOM 256 CB ILE A 17 -0.564 -7.970 -3.780 1.00 0.00 C ATOM 257 CG1 ILE A 17 -0.046 -9.148 -4.614 1.00 0.00 C ATOM 258 CG2 ILE A 17 -1.848 -8.349 -3.058 1.00 0.00 C ATOM 259 CD1 ILE A 17 0.514 -10.279 -3.778 1.00 0.00 C ATOM 0 H ILE A 17 -2.513 -5.885 -3.827 1.00 0.00 H new ATOM 0 HA ILE A 17 0.187 -6.306 -4.920 1.00 0.00 H new ATOM 0 HB ILE A 17 0.192 -7.725 -3.034 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.859 -9.531 -5.232 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.728 -8.790 -5.292 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.672 -9.229 -2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.169 -7.520 -2.427 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.625 -8.570 -3.790 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.862 -11.078 -4.433 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.348 -9.911 -3.180 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.264 -10.664 -3.118 1.00 0.00 H new ATOM 271 N SER A 18 -0.738 -7.203 -7.021 1.00 0.00 N ATOM 272 CA SER A 18 -1.264 -7.575 -8.331 1.00 0.00 C ATOM 273 C SER A 18 -0.200 -7.376 -9.407 1.00 0.00 C ATOM 274 O SER A 18 0.395 -8.338 -9.894 1.00 0.00 O ATOM 275 CB SER A 18 -2.507 -6.748 -8.671 1.00 0.00 C ATOM 276 OG SER A 18 -2.579 -5.575 -7.876 1.00 0.00 O ATOM 0 H SER A 18 0.263 -7.008 -7.015 1.00 0.00 H new ATOM 0 HA SER A 18 -1.544 -8.628 -8.297 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.487 -6.474 -9.726 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.401 -7.351 -8.515 1.00 0.00 H new ATOM 0 HG SER A 18 -3.007 -5.786 -7.020 1.00 0.00 H new ATOM 282 N SER A 19 0.037 -6.119 -9.766 1.00 0.00 N ATOM 283 CA SER A 19 1.032 -5.782 -10.779 1.00 0.00 C ATOM 284 C SER A 19 1.828 -4.553 -10.352 1.00 0.00 C ATOM 285 O SER A 19 1.547 -3.436 -10.785 1.00 0.00 O ATOM 286 CB SER A 19 0.358 -5.525 -12.127 1.00 0.00 C ATOM 287 OG SER A 19 -0.885 -4.866 -11.960 1.00 0.00 O ATOM 0 H SER A 19 -0.448 -5.314 -9.369 1.00 0.00 H new ATOM 0 HA SER A 19 1.714 -6.626 -10.884 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.012 -4.920 -12.754 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.204 -6.471 -12.646 1.00 0.00 H new ATOM 0 HG SER A 19 -1.294 -4.712 -12.837 1.00 0.00 H new ATOM 293 N ILE A 20 2.816 -4.769 -9.490 1.00 0.00 N ATOM 294 CA ILE A 20 3.648 -3.685 -8.989 1.00 0.00 C ATOM 295 C ILE A 20 2.853 -2.798 -8.038 1.00 0.00 C ATOM 296 O ILE A 20 1.623 -2.779 -8.071 1.00 0.00 O ATOM 297 CB ILE A 20 4.249 -2.839 -10.145 1.00 0.00 C ATOM 298 CG1 ILE A 20 5.779 -2.887 -10.090 1.00 0.00 C ATOM 299 CG2 ILE A 20 3.756 -1.395 -10.099 1.00 0.00 C ATOM 300 CD1 ILE A 20 6.457 -1.965 -11.083 1.00 0.00 C ATOM 0 H ILE A 20 3.059 -5.689 -9.124 1.00 0.00 H new ATOM 0 HA ILE A 20 4.478 -4.134 -8.443 1.00 0.00 H new ATOM 0 HB ILE A 20 3.913 -3.270 -11.088 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.105 -2.624 -9.084 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.108 -3.910 -10.275 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.197 -0.833 -10.922 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.670 -1.378 -10.189 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.048 -0.941 -9.152 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.539 -2.055 -10.983 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.162 -2.240 -12.095 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.159 -0.935 -10.885 1.00 0.00 H new ATOM 312 N CYS A 21 3.565 -2.069 -7.191 1.00 0.00 N ATOM 313 CA CYS A 21 2.929 -1.181 -6.224 1.00 0.00 C ATOM 314 C CYS A 21 3.242 0.281 -6.531 1.00 0.00 C ATOM 315 O CYS A 21 2.493 1.179 -6.145 1.00 0.00 O ATOM 316 CB CYS A 21 3.373 -1.515 -4.793 1.00 0.00 C ATOM 317 SG CYS A 21 4.053 -3.198 -4.565 1.00 0.00 S ATOM 0 H CYS A 21 4.584 -2.074 -7.152 1.00 0.00 H new ATOM 0 HA CYS A 21 1.853 -1.333 -6.303 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.127 -0.790 -4.484 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.520 -1.391 -4.126 1.00 0.00 H new ATOM 322 N ALA A 22 4.350 0.517 -7.226 1.00 0.00 N ATOM 323 CA ALA A 22 4.756 1.870 -7.581 1.00 0.00 C ATOM 324 C ALA A 22 4.283 2.233 -8.984 1.00 0.00 C ATOM 325 O ALA A 22 3.536 1.483 -9.612 1.00 0.00 O ATOM 326 CB ALA A 22 6.268 2.010 -7.476 1.00 0.00 C ATOM 0 H ALA A 22 4.983 -0.213 -7.554 1.00 0.00 H new ATOM 0 HA ALA A 22 4.289 2.561 -6.879 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.559 3.026 -7.744 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.583 1.800 -6.454 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.747 1.305 -8.155 1.00 0.00 H new ATOM 332 N GLY A 23 4.724 3.388 -9.469 1.00 0.00 N ATOM 333 CA GLY A 23 4.339 3.833 -10.795 1.00 0.00 C ATOM 334 C GLY A 23 5.530 4.011 -11.715 1.00 0.00 C ATOM 335 O GLY A 23 5.701 5.067 -12.324 1.00 0.00 O ATOM 0 H GLY A 23 5.342 4.025 -8.967 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.651 3.109 -11.232 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.801 4.777 -10.716 1.00 0.00 H new ATOM 339 N THR A 24 6.355 2.974 -11.817 1.00 0.00 N ATOM 340 CA THR A 24 7.537 3.020 -12.670 1.00 0.00 C ATOM 341 C THR A 24 7.892 1.627 -13.181 1.00 0.00 C ATOM 342 O THR A 24 7.466 0.620 -12.616 1.00 0.00 O ATOM 343 CB THR A 24 8.722 3.611 -11.905 1.00 0.00 C ATOM 344 OG1 THR A 24 8.283 4.593 -10.982 1.00 0.00 O ATOM 345 CG2 THR A 24 9.753 4.256 -12.805 1.00 0.00 C ATOM 0 H THR A 24 6.227 2.092 -11.320 1.00 0.00 H new ATOM 0 HA THR A 24 7.312 3.657 -13.526 1.00 0.00 H new ATOM 0 HB THR A 24 9.186 2.767 -11.394 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.055 4.958 -10.501 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.566 4.655 -12.199 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.147 3.513 -13.498 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.289 5.066 -13.368 1.00 0.00 H new ATOM 353 N ILE A 25 8.674 1.578 -14.255 1.00 0.00 N ATOM 354 CA ILE A 25 9.085 0.308 -14.842 1.00 0.00 C ATOM 355 C ILE A 25 10.533 -0.018 -14.490 1.00 0.00 C ATOM 356 O ILE A 25 11.226 -0.701 -15.243 1.00 0.00 O ATOM 357 CB ILE A 25 8.934 0.322 -16.375 1.00 0.00 C ATOM 358 CG1 ILE A 25 9.759 1.461 -16.983 1.00 0.00 C ATOM 359 CG2 ILE A 25 7.469 0.454 -16.761 1.00 0.00 C ATOM 360 CD1 ILE A 25 10.769 0.995 -18.009 1.00 0.00 C ATOM 0 H ILE A 25 9.035 2.402 -14.736 1.00 0.00 H new ATOM 0 HA ILE A 25 8.430 -0.458 -14.426 1.00 0.00 H new ATOM 0 HB ILE A 25 9.310 -0.622 -16.771 1.00 0.00 H new ATOM 0 HG12 ILE A 25 9.084 2.179 -17.449 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.281 1.987 -16.184 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.378 0.462 -17.847 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.909 -0.389 -16.357 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.068 1.383 -16.356 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.316 1.854 -18.397 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.467 0.300 -17.543 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.252 0.495 -18.828 1.00 0.00 H new ATOM 372 N ILE A 26 10.983 0.475 -13.341 1.00 0.00 N ATOM 373 CA ILE A 26 12.348 0.236 -12.891 1.00 0.00 C ATOM 374 C ILE A 26 12.425 0.198 -11.368 1.00 0.00 C ATOM 375 O ILE A 26 13.318 0.794 -10.765 1.00 0.00 O ATOM 376 CB ILE A 26 13.312 1.318 -13.418 1.00 0.00 C ATOM 377 CG1 ILE A 26 13.114 1.523 -14.922 1.00 0.00 C ATOM 378 CG2 ILE A 26 14.753 0.937 -13.112 1.00 0.00 C ATOM 379 CD1 ILE A 26 14.016 2.586 -15.511 1.00 0.00 C ATOM 0 H ILE A 26 10.422 1.042 -12.705 1.00 0.00 H new ATOM 0 HA ILE A 26 12.649 -0.732 -13.291 1.00 0.00 H new ATOM 0 HB ILE A 26 13.091 2.258 -12.913 1.00 0.00 H new ATOM 0 HG12 ILE A 26 13.295 0.579 -15.436 1.00 0.00 H new ATOM 0 HG13 ILE A 26 12.075 1.794 -15.110 1.00 0.00 H new ATOM 0 HG21 ILE A 26 15.422 1.710 -13.490 1.00 0.00 H new ATOM 0 HG22 ILE A 26 14.883 0.840 -12.034 1.00 0.00 H new ATOM 0 HG23 ILE A 26 14.988 -0.013 -13.592 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.821 2.677 -16.580 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.820 3.541 -15.023 1.00 0.00 H new ATOM 0 HD13 ILE A 26 15.058 2.306 -15.355 1.00 0.00 H new ATOM 391 N THR A 27 11.482 -0.507 -10.750 1.00 0.00 N ATOM 392 CA THR A 27 11.444 -0.620 -9.296 1.00 0.00 C ATOM 393 C THR A 27 10.635 -1.839 -8.861 1.00 0.00 C ATOM 394 O THR A 27 9.916 -2.438 -9.661 1.00 0.00 O ATOM 395 CB THR A 27 10.848 0.649 -8.683 1.00 0.00 C ATOM 396 OG1 THR A 27 10.026 1.320 -9.621 1.00 0.00 O ATOM 397 CG2 THR A 27 11.893 1.631 -8.204 1.00 0.00 C ATOM 0 H THR A 27 10.736 -1.008 -11.232 1.00 0.00 H new ATOM 0 HA THR A 27 12.467 -0.744 -8.940 1.00 0.00 H new ATOM 0 HB THR A 27 10.271 0.310 -7.823 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.653 2.128 -9.210 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.402 2.507 -7.781 1.00 0.00 H new ATOM 0 HG22 THR A 27 12.513 1.159 -7.442 1.00 0.00 H new ATOM 0 HG23 THR A 27 12.518 1.935 -9.043 1.00 0.00 H new ATOM 405 N ALA A 28 10.756 -2.196 -7.586 1.00 0.00 N ATOM 406 CA ALA A 28 10.035 -3.339 -7.037 1.00 0.00 C ATOM 407 C ALA A 28 9.118 -2.910 -5.894 1.00 0.00 C ATOM 408 O ALA A 28 8.765 -3.718 -5.035 1.00 0.00 O ATOM 409 CB ALA A 28 11.015 -4.399 -6.561 1.00 0.00 C ATOM 0 H ALA A 28 11.348 -1.709 -6.913 1.00 0.00 H new ATOM 0 HA ALA A 28 9.414 -3.762 -7.827 1.00 0.00 H new ATOM 0 HB1 ALA A 28 10.464 -5.247 -6.153 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.626 -4.733 -7.400 1.00 0.00 H new ATOM 0 HB3 ALA A 28 11.658 -3.979 -5.788 1.00 0.00 H new ATOM 415 N CYS A 29 8.741 -1.631 -5.895 1.00 0.00 N ATOM 416 CA CYS A 29 7.866 -1.068 -4.866 1.00 0.00 C ATOM 417 C CYS A 29 8.198 -1.609 -3.476 1.00 0.00 C ATOM 418 O CYS A 29 7.439 -2.393 -2.905 1.00 0.00 O ATOM 419 CB CYS A 29 6.397 -1.341 -5.197 1.00 0.00 C ATOM 420 SG CYS A 29 5.955 -3.108 -5.284 1.00 0.00 S ATOM 0 H CYS A 29 9.032 -0.959 -6.605 1.00 0.00 H new ATOM 0 HA CYS A 29 8.036 0.009 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.773 -0.860 -4.444 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.160 -0.873 -6.153 1.00 0.00 H new ATOM 425 N LYS A 30 9.331 -1.181 -2.932 1.00 0.00 N ATOM 426 CA LYS A 30 9.753 -1.620 -1.608 1.00 0.00 C ATOM 427 C LYS A 30 8.935 -0.923 -0.524 1.00 0.00 C ATOM 428 O LYS A 30 8.687 -1.488 0.541 1.00 0.00 O ATOM 429 CB LYS A 30 11.245 -1.343 -1.405 1.00 0.00 C ATOM 430 CG LYS A 30 12.037 -2.567 -0.973 1.00 0.00 C ATOM 431 CD LYS A 30 11.983 -3.665 -2.024 1.00 0.00 C ATOM 432 CE LYS A 30 12.134 -5.044 -1.401 1.00 0.00 C ATOM 433 NZ LYS A 30 11.473 -6.099 -2.218 1.00 0.00 N ATOM 0 H LYS A 30 9.973 -0.532 -3.387 1.00 0.00 H new ATOM 0 HA LYS A 30 9.582 -2.694 -1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.665 -0.958 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.362 -0.561 -0.655 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.074 -2.285 -0.792 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.640 -2.944 -0.030 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.036 -3.609 -2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.774 -3.507 -2.757 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.193 -5.279 -1.293 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.705 -5.039 -0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.599 -7.024 -1.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.458 -5.889 -2.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.900 -6.122 -3.166 1.00 0.00 H new ATOM 447 N ASN A 31 8.517 0.305 -0.810 1.00 0.00 N ATOM 448 CA ASN A 31 7.722 1.086 0.131 1.00 0.00 C ATOM 449 C ASN A 31 6.915 2.153 -0.604 1.00 0.00 C ATOM 450 O ASN A 31 7.357 2.686 -1.621 1.00 0.00 O ATOM 451 CB ASN A 31 8.625 1.747 1.175 1.00 0.00 C ATOM 452 CG ASN A 31 9.553 0.757 1.852 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.565 0.348 1.283 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.212 0.367 3.074 1.00 0.00 N ATOM 0 H ASN A 31 8.716 0.783 -1.689 1.00 0.00 H new ATOM 0 HA ASN A 31 7.033 0.409 0.636 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.218 2.527 0.696 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.007 2.234 1.929 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.798 -0.298 3.579 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.364 0.732 3.508 1.00 0.00 H new ATOM 461 N CYS A 32 5.732 2.463 -0.082 1.00 0.00 N ATOM 462 CA CYS A 32 4.873 3.468 -0.694 1.00 0.00 C ATOM 463 C CYS A 32 5.384 4.874 -0.396 1.00 0.00 C ATOM 464 O CYS A 32 5.521 5.699 -1.298 1.00 0.00 O ATOM 465 CB CYS A 32 3.431 3.315 -0.203 1.00 0.00 C ATOM 466 SG CYS A 32 2.181 3.630 -1.494 1.00 0.00 S ATOM 0 H CYS A 32 5.349 2.034 0.760 1.00 0.00 H new ATOM 0 HA CYS A 32 4.893 3.316 -1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.294 2.306 0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.264 4.001 0.627 1.00 0.00 H new ATOM 471 N ALA A 33 5.668 5.139 0.875 1.00 0.00 N ATOM 472 CA ALA A 33 6.168 6.445 1.291 1.00 0.00 C ATOM 473 C ALA A 33 7.410 6.841 0.495 1.00 0.00 C ATOM 474 O ALA A 33 7.255 7.527 -0.537 1.00 0.00 O ATOM 475 CB ALA A 33 6.474 6.439 2.782 1.00 0.00 C ATOM 476 OXT ALA A 33 8.524 6.461 0.911 1.00 0.00 O ATOM 0 H ALA A 33 5.561 4.467 1.635 1.00 0.00 H new ATOM 0 HA ALA A 33 5.392 7.184 1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.846 7.419 3.081 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.565 6.211 3.339 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.230 5.683 2.995 1.00 0.00 H new TER 482 ALA A 33