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= -0.21 K(o=-0.21,f=-1.5!) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00425 USER MOD Single : A 19 SER OG : rot 180:sc= 0.0646 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -70:sc= -2.09 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.838 K(o=-0.84,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.694 1.178 -13.446 1.00 0.00 N ATOM 2 CA ALA A 1 -5.126 1.565 -13.528 1.00 0.00 C ATOM 3 C ALA A 1 -5.546 2.374 -12.306 1.00 0.00 C ATOM 4 O ALA A 1 -5.200 2.034 -11.175 1.00 0.00 O ATOM 5 CB ALA A 1 -5.999 0.326 -13.665 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.434 0.628 -14.290 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.105 2.034 -13.395 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.539 0.600 -12.595 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.258 2.191 -14.410 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.046 0.623 -13.724 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.724 -0.215 -14.570 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.853 -0.319 -12.799 1.00 0.00 H new ATOM 13 N ASP A 2 -6.294 3.447 -12.543 1.00 0.00 N ATOM 14 CA ASP A 2 -6.761 4.306 -11.460 1.00 0.00 C ATOM 15 C ASP A 2 -8.262 4.550 -11.570 1.00 0.00 C ATOM 16 O ASP A 2 -8.700 5.538 -12.160 1.00 0.00 O ATOM 17 CB ASP A 2 -6.011 5.639 -11.479 1.00 0.00 C ATOM 18 CG ASP A 2 -4.868 5.673 -10.483 1.00 0.00 C ATOM 19 OD1 ASP A 2 -3.755 5.237 -10.843 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.087 6.134 -9.344 1.00 0.00 O ATOM 0 H ASP A 2 -6.589 3.742 -13.474 1.00 0.00 H new ATOM 0 HA ASP A 2 -6.562 3.800 -10.515 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.622 5.820 -12.481 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -6.707 6.448 -11.257 1.00 0.00 H new ATOM 25 N ARG A 3 -9.048 3.644 -10.998 1.00 0.00 N ATOM 26 CA ARG A 3 -10.500 3.760 -11.032 1.00 0.00 C ATOM 27 C ARG A 3 -11.122 3.182 -9.766 1.00 0.00 C ATOM 28 O ARG A 3 -10.483 2.421 -9.040 1.00 0.00 O ATOM 29 CB ARG A 3 -11.063 3.047 -12.263 1.00 0.00 C ATOM 30 CG ARG A 3 -10.680 3.708 -13.577 1.00 0.00 C ATOM 31 CD ARG A 3 -10.994 2.811 -14.765 1.00 0.00 C ATOM 32 NE ARG A 3 -9.889 2.759 -15.719 1.00 0.00 N ATOM 33 CZ ARG A 3 -10.014 2.342 -16.977 1.00 0.00 C ATOM 34 NH1 ARG A 3 -11.193 1.943 -17.437 1.00 0.00 N ATOM 35 NH2 ARG A 3 -8.958 2.326 -17.777 1.00 0.00 N ATOM 0 H ARG A 3 -8.703 2.821 -10.505 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.752 4.819 -11.088 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.710 2.016 -12.268 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -12.150 3.012 -12.187 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.216 4.652 -13.681 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.616 3.945 -13.570 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.215 1.804 -14.411 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.890 3.175 -15.268 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.967 3.060 -15.403 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.009 1.955 -16.826 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.283 1.625 -18.402 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.050 2.633 -17.429 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.053 2.007 -18.741 1.00 0.00 H new ATOM 49 N GLY A 4 -12.373 3.547 -9.506 1.00 0.00 N ATOM 50 CA GLY A 4 -13.061 3.053 -8.328 1.00 0.00 C ATOM 51 C GLY A 4 -12.715 3.843 -7.080 1.00 0.00 C ATOM 52 O GLY A 4 -12.372 5.023 -7.160 1.00 0.00 O ATOM 0 H GLY A 4 -12.923 4.177 -10.091 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.137 3.096 -8.495 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.804 2.005 -8.174 1.00 0.00 H new ATOM 56 N TRP A 5 -12.803 3.191 -5.925 1.00 0.00 N ATOM 57 CA TRP A 5 -12.497 3.839 -4.656 1.00 0.00 C ATOM 58 C TRP A 5 -10.991 3.885 -4.418 1.00 0.00 C ATOM 59 O TRP A 5 -10.215 3.303 -5.175 1.00 0.00 O ATOM 60 CB TRP A 5 -13.185 3.101 -3.505 1.00 0.00 C ATOM 61 CG TRP A 5 -12.719 1.686 -3.346 1.00 0.00 C ATOM 62 CD1 TRP A 5 -11.691 1.244 -2.564 1.00 0.00 C ATOM 63 CD2 TRP A 5 -13.265 0.527 -3.987 1.00 0.00 C ATOM 64 NE1 TRP A 5 -11.564 -0.119 -2.679 1.00 0.00 N ATOM 65 CE2 TRP A 5 -12.518 -0.583 -3.546 1.00 0.00 C ATOM 66 CE3 TRP A 5 -14.312 0.320 -4.889 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -12.787 -1.878 -3.978 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -14.577 -0.968 -5.317 1.00 0.00 C ATOM 69 CH2 TRP A 5 -13.817 -2.052 -4.861 1.00 0.00 C ATOM 0 H TRP A 5 -13.084 2.214 -5.842 1.00 0.00 H new ATOM 0 HA TRP A 5 -12.871 4.862 -4.699 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -13.005 3.642 -2.576 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -14.262 3.105 -3.672 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -11.069 1.874 -1.945 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.872 -0.693 -2.197 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -14.903 1.151 -5.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -12.203 -2.716 -3.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -15.383 -1.141 -6.014 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -14.049 -3.046 -5.214 1.00 0.00 H new ATOM 80 N ILE A 6 -10.587 4.580 -3.360 1.00 0.00 N ATOM 81 CA ILE A 6 -9.175 4.701 -3.021 1.00 0.00 C ATOM 82 C ILE A 6 -8.631 3.393 -2.459 1.00 0.00 C ATOM 83 O ILE A 6 -9.113 2.894 -1.442 1.00 0.00 O ATOM 84 CB ILE A 6 -8.937 5.827 -1.996 1.00 0.00 C ATOM 85 CG1 ILE A 6 -9.891 5.680 -0.809 1.00 0.00 C ATOM 86 CG2 ILE A 6 -9.107 7.188 -2.654 1.00 0.00 C ATOM 87 CD1 ILE A 6 -9.225 5.901 0.532 1.00 0.00 C ATOM 0 H ILE A 6 -11.217 5.068 -2.723 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.648 4.944 -3.944 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.915 5.749 -1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.710 6.391 -0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.330 4.683 -0.828 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.936 7.972 -1.917 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.389 7.291 -3.467 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.119 7.277 -3.050 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.960 5.781 1.328 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.425 5.173 0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.810 6.908 0.570 1.00 0.00 H new ATOM 99 N LYS A 7 -7.625 2.841 -3.129 1.00 0.00 N ATOM 100 CA LYS A 7 -7.014 1.589 -2.696 1.00 0.00 C ATOM 101 C LYS A 7 -5.577 1.481 -3.197 1.00 0.00 C ATOM 102 O LYS A 7 -5.285 0.718 -4.119 1.00 0.00 O ATOM 103 CB LYS A 7 -7.835 0.399 -3.199 1.00 0.00 C ATOM 104 CG LYS A 7 -7.926 0.321 -4.714 1.00 0.00 C ATOM 105 CD LYS A 7 -9.321 -0.078 -5.171 1.00 0.00 C ATOM 106 CE LYS A 7 -9.672 0.560 -6.506 1.00 0.00 C ATOM 107 NZ LYS A 7 -9.021 -0.145 -7.646 1.00 0.00 N ATOM 0 H LYS A 7 -7.215 3.240 -3.974 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.999 1.578 -1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.392 -0.523 -2.822 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.842 0.462 -2.785 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.664 1.287 -5.145 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.200 -0.402 -5.086 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.380 -1.163 -5.258 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.051 0.222 -4.420 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.754 0.548 -6.641 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.363 1.605 -6.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.285 0.320 -8.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.988 -0.112 -7.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.335 -1.136 -7.666 1.00 0.00 H new HETATM 121 N DBB A 8 -4.682 2.252 -2.587 1.00 0.00 N HETATM 122 CA DBB A 8 -3.277 2.241 -2.974 1.00 0.00 C HETATM 123 C DBB A 8 -2.631 3.609 -2.739 1.00 0.00 C HETATM 124 O DBB A 8 -1.903 4.115 -3.594 1.00 0.00 O HETATM 125 CB DBB A 8 -2.529 1.150 -2.208 1.00 0.00 C HETATM 126 CG DBB A 8 -1.134 0.915 -2.752 1.00 0.00 C HETATM 0 HG3 DBB A 8 -1.197 0.609 -3.796 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.555 1.835 -2.678 1.00 0.00 H new HETATM 0 HG1 DBB A 8 -0.645 0.131 -2.174 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -3.097 0.221 -2.257 1.00 0.00 H new HETATM 0 HA DBB A 8 -3.216 2.024 -4.040 1.00 0.00 H new HETATM 0 H DBB A 8 -5.102 3.104 -2.216 1.00 0.00 H new ATOM 133 N LEU A 9 -2.912 4.210 -1.584 1.00 0.00 N ATOM 134 CA LEU A 9 -2.372 5.526 -1.247 1.00 0.00 C ATOM 135 C LEU A 9 -0.874 5.475 -0.950 1.00 0.00 C ATOM 136 O LEU A 9 -0.137 6.396 -1.296 1.00 0.00 O ATOM 137 CB LEU A 9 -3.118 6.112 -0.046 1.00 0.00 C ATOM 138 CG LEU A 9 -4.644 6.006 -0.118 1.00 0.00 C ATOM 139 CD1 LEU A 9 -5.133 4.796 0.663 1.00 0.00 C ATOM 140 CD2 LEU A 9 -5.293 7.279 0.407 1.00 0.00 C ATOM 0 H LEU A 9 -3.512 3.806 -0.865 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.516 6.166 -2.117 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.776 5.607 0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.846 7.163 0.054 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.931 5.879 -1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.220 4.737 0.600 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.696 3.890 0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.835 4.892 1.707 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.377 7.186 0.348 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.998 7.437 1.444 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.969 8.128 -0.195 1.00 0.00 H new HETATM 152 N DBB A 10 -0.435 4.406 -0.300 1.00 0.00 N HETATM 153 CA DBB A 10 0.975 4.249 0.050 1.00 0.00 C HETATM 154 C DBB A 10 1.128 3.680 1.463 1.00 0.00 C HETATM 155 O DBB A 10 1.469 2.514 1.649 1.00 0.00 O HETATM 156 CB DBB A 10 1.686 3.355 -0.979 1.00 0.00 C HETATM 157 CG DBB A 10 1.295 1.898 -0.936 1.00 0.00 C HETATM 0 HG3 DBB A 10 1.527 1.488 0.047 1.00 0.00 H new HETATM 0 HG2 DBB A 10 0.226 1.802 -1.126 1.00 0.00 H new HETATM 0 HG1 DBB A 10 1.849 1.350 -1.698 1.00 0.00 H new HETATM 0 HB2 DBB A 10 2.762 3.432 -0.823 1.00 0.00 H new HETATM 0 HA DBB A 10 1.443 5.233 0.034 1.00 0.00 H new HETATM 0 H DBB A 10 -1.159 4.146 0.370 1.00 0.00 H new ATOM 164 N LYS A 11 0.875 4.519 2.460 1.00 0.00 N ATOM 165 CA LYS A 11 0.986 4.101 3.854 1.00 0.00 C ATOM 166 C LYS A 11 -0.234 3.292 4.297 1.00 0.00 C ATOM 167 O LYS A 11 -0.215 2.658 5.353 1.00 0.00 O ATOM 168 CB LYS A 11 1.162 5.320 4.761 1.00 0.00 C ATOM 169 CG LYS A 11 -0.044 6.245 4.780 1.00 0.00 C ATOM 170 CD LYS A 11 -0.031 7.149 6.002 1.00 0.00 C ATOM 171 CE LYS A 11 1.189 8.059 6.012 1.00 0.00 C ATOM 172 NZ LYS A 11 1.805 8.147 7.366 1.00 0.00 N ATOM 0 H LYS A 11 0.592 5.490 2.331 1.00 0.00 H new ATOM 0 HA LYS A 11 1.863 3.460 3.938 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.364 4.980 5.777 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.036 5.883 4.433 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.052 6.853 3.876 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.959 5.653 4.774 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.937 7.754 6.017 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.039 6.540 6.906 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.926 7.686 5.301 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.901 9.056 5.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.633 8.776 7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.110 8.527 8.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.103 7.199 7.674 1.00 0.00 H new ATOM 186 N ASP A 12 -1.300 3.326 3.498 1.00 0.00 N ATOM 187 CA ASP A 12 -2.523 2.600 3.831 1.00 0.00 C ATOM 188 C ASP A 12 -2.712 1.373 2.941 1.00 0.00 C ATOM 189 O ASP A 12 -3.839 0.933 2.713 1.00 0.00 O ATOM 190 CB ASP A 12 -3.736 3.523 3.703 1.00 0.00 C ATOM 191 CG ASP A 12 -4.864 3.129 4.635 1.00 0.00 C ATOM 192 OD1 ASP A 12 -4.636 3.099 5.863 1.00 0.00 O ATOM 193 OD2 ASP A 12 -5.976 2.850 4.138 1.00 0.00 O ATOM 0 H ASP A 12 -1.341 3.845 2.621 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.431 2.257 4.862 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.433 4.548 3.917 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.096 3.505 2.674 1.00 0.00 H new ATOM 198 N CYS A 13 -1.610 0.820 2.444 1.00 0.00 N ATOM 199 CA CYS A 13 -1.673 -0.360 1.585 1.00 0.00 C ATOM 200 C CYS A 13 -0.676 -1.422 2.041 1.00 0.00 C ATOM 201 O CYS A 13 0.489 -1.399 1.648 1.00 0.00 O ATOM 202 CB CYS A 13 -1.400 0.021 0.130 1.00 0.00 C ATOM 203 SG CYS A 13 -2.315 1.493 -0.430 1.00 0.00 S ATOM 0 H CYS A 13 -0.667 1.167 2.619 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.678 -0.775 1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.332 0.200 0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.659 -0.822 -0.511 1.00 0.00 H new ATOM 208 N PRO A 14 -1.124 -2.373 2.881 1.00 0.00 N ATOM 209 CA PRO A 14 -0.262 -3.445 3.388 1.00 0.00 C ATOM 210 C PRO A 14 0.380 -4.255 2.268 1.00 0.00 C ATOM 211 O PRO A 14 1.397 -4.918 2.470 1.00 0.00 O ATOM 212 CB PRO A 14 -1.216 -4.323 4.205 1.00 0.00 C ATOM 213 CG PRO A 14 -2.354 -3.429 4.554 1.00 0.00 C ATOM 214 CD PRO A 14 -2.498 -2.477 3.401 1.00 0.00 C ATOM 0 HA PRO A 14 0.573 -3.050 3.967 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.553 -5.184 3.628 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.728 -4.710 5.100 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.269 -4.002 4.704 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.158 -2.892 5.482 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.187 -2.858 2.647 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.882 -1.509 3.723 1.00 0.00 H new ATOM 222 N ASN A 15 -0.219 -4.194 1.087 1.00 0.00 N ATOM 223 CA ASN A 15 0.294 -4.919 -0.070 1.00 0.00 C ATOM 224 C ASN A 15 1.701 -4.449 -0.420 1.00 0.00 C ATOM 225 O ASN A 15 2.546 -5.240 -0.839 1.00 0.00 O ATOM 226 CB ASN A 15 -0.636 -4.730 -1.271 1.00 0.00 C ATOM 227 CG ASN A 15 -0.829 -6.010 -2.060 1.00 0.00 C ATOM 228 OD1 ASN A 15 -0.768 -7.109 -1.508 1.00 0.00 O ATOM 229 ND2 ASN A 15 -1.063 -5.875 -3.360 1.00 0.00 N ATOM 0 H ASN A 15 -1.062 -3.650 0.903 1.00 0.00 H new ATOM 0 HA ASN A 15 0.335 -5.979 0.182 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.605 -4.371 -0.924 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -0.227 -3.961 -1.926 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.200 -6.701 -3.942 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.105 -4.945 -3.777 1.00 0.00 H new ATOM 236 N VAL A 16 1.947 -3.155 -0.241 1.00 0.00 N ATOM 237 CA VAL A 16 3.251 -2.574 -0.534 1.00 0.00 C ATOM 238 C VAL A 16 3.802 -1.834 0.679 1.00 0.00 C ATOM 239 O VAL A 16 3.277 -0.793 1.074 1.00 0.00 O ATOM 240 CB VAL A 16 3.180 -1.599 -1.725 1.00 0.00 C ATOM 241 CG1 VAL A 16 4.577 -1.192 -2.166 1.00 0.00 C ATOM 242 CG2 VAL A 16 2.407 -2.220 -2.880 1.00 0.00 C ATOM 0 H VAL A 16 1.258 -2.488 0.106 1.00 0.00 H new ATOM 0 HA VAL A 16 3.915 -3.399 -0.791 1.00 0.00 H new ATOM 0 HB VAL A 16 2.650 -0.702 -1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.507 -0.503 -3.008 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.091 -0.703 -1.339 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.136 -2.078 -2.468 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.368 -1.516 -3.712 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.906 -3.134 -3.202 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.393 -2.455 -2.555 1.00 0.00 H new ATOM 252 N ILE A 17 4.862 -2.378 1.269 1.00 0.00 N ATOM 253 CA ILE A 17 5.482 -1.771 2.438 1.00 0.00 C ATOM 254 C ILE A 17 6.901 -1.306 2.118 1.00 0.00 C ATOM 255 O ILE A 17 7.278 -1.192 0.952 1.00 0.00 O ATOM 256 CB ILE A 17 5.518 -2.747 3.639 1.00 0.00 C ATOM 257 CG1 ILE A 17 4.533 -3.903 3.435 1.00 0.00 C ATOM 258 CG2 ILE A 17 5.203 -2.007 4.931 1.00 0.00 C ATOM 259 CD1 ILE A 17 5.108 -5.054 2.638 1.00 0.00 C ATOM 0 H ILE A 17 5.309 -3.239 0.955 1.00 0.00 H new ATOM 0 HA ILE A 17 4.872 -0.910 2.712 1.00 0.00 H new ATOM 0 HB ILE A 17 6.523 -3.164 3.708 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.211 -4.271 4.409 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.645 -3.527 2.927 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.232 -2.706 5.767 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.941 -1.221 5.089 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.210 -1.563 4.863 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.356 -5.836 2.533 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.404 -4.701 1.650 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.979 -5.456 3.156 1.00 0.00 H new ATOM 271 N SER A 18 7.683 -1.039 3.159 1.00 0.00 N ATOM 272 CA SER A 18 9.059 -0.586 2.987 1.00 0.00 C ATOM 273 C SER A 18 9.994 -1.748 2.649 1.00 0.00 C ATOM 274 O SER A 18 11.185 -1.545 2.413 1.00 0.00 O ATOM 275 CB SER A 18 9.545 0.119 4.255 1.00 0.00 C ATOM 276 OG SER A 18 9.310 -0.677 5.403 1.00 0.00 O ATOM 0 H SER A 18 7.387 -1.129 4.131 1.00 0.00 H new ATOM 0 HA SER A 18 9.075 0.115 2.153 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.610 0.334 4.170 1.00 0.00 H new ATOM 0 HB3 SER A 18 9.034 1.076 4.361 1.00 0.00 H new ATOM 0 HG SER A 18 9.631 -0.205 6.200 1.00 0.00 H new ATOM 282 N SER A 19 9.452 -2.965 2.625 1.00 0.00 N ATOM 283 CA SER A 19 10.250 -4.146 2.313 1.00 0.00 C ATOM 284 C SER A 19 10.169 -4.490 0.829 1.00 0.00 C ATOM 285 O SER A 19 10.502 -5.604 0.426 1.00 0.00 O ATOM 286 CB SER A 19 9.776 -5.344 3.139 1.00 0.00 C ATOM 287 OG SER A 19 8.631 -5.019 3.908 1.00 0.00 O ATOM 0 H SER A 19 8.469 -3.157 2.817 1.00 0.00 H new ATOM 0 HA SER A 19 11.287 -3.919 2.563 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.546 -6.178 2.476 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.578 -5.674 3.799 1.00 0.00 H new ATOM 0 HG SER A 19 8.350 -5.803 4.424 1.00 0.00 H new ATOM 293 N ILE A 20 9.735 -3.530 0.018 1.00 0.00 N ATOM 294 CA ILE A 20 9.623 -3.736 -1.411 1.00 0.00 C ATOM 295 C ILE A 20 8.723 -4.923 -1.739 1.00 0.00 C ATOM 296 O ILE A 20 8.499 -5.804 -0.911 1.00 0.00 O ATOM 297 CB ILE A 20 11.011 -3.937 -2.034 1.00 0.00 C ATOM 298 CG1 ILE A 20 11.826 -2.659 -1.867 1.00 0.00 C ATOM 299 CG2 ILE A 20 10.908 -4.332 -3.500 1.00 0.00 C ATOM 300 CD1 ILE A 20 11.457 -1.558 -2.840 1.00 0.00 C ATOM 0 H ILE A 20 9.456 -2.601 0.333 1.00 0.00 H new ATOM 0 HA ILE A 20 9.167 -2.843 -1.837 1.00 0.00 H new ATOM 0 HB ILE A 20 11.515 -4.754 -1.518 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.697 -2.289 -0.850 1.00 0.00 H new ATOM 0 HG13 ILE A 20 12.883 -2.897 -1.988 1.00 0.00 H new ATOM 0 HG21 ILE A 20 11.908 -4.467 -3.912 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.351 -5.265 -3.587 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.391 -3.548 -4.053 1.00 0.00 H new ATOM 0 HD11 ILE A 20 12.082 -0.684 -2.655 1.00 0.00 H new ATOM 0 HD12 ILE A 20 11.614 -1.907 -3.861 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.409 -1.290 -2.705 1.00 0.00 H new ATOM 312 N CYS A 21 8.206 -4.919 -2.957 1.00 0.00 N ATOM 313 CA CYS A 21 7.320 -5.974 -3.422 1.00 0.00 C ATOM 314 C CYS A 21 8.107 -7.163 -3.965 1.00 0.00 C ATOM 315 O CYS A 21 7.779 -8.317 -3.692 1.00 0.00 O ATOM 316 CB CYS A 21 6.369 -5.423 -4.487 1.00 0.00 C ATOM 317 SG CYS A 21 7.143 -5.076 -6.105 1.00 0.00 S ATOM 0 H CYS A 21 8.387 -4.190 -3.647 1.00 0.00 H new ATOM 0 HA CYS A 21 6.736 -6.329 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.559 -6.137 -4.634 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.919 -4.504 -4.111 1.00 0.00 H new ATOM 322 N ALA A 22 9.152 -6.868 -4.726 1.00 0.00 N ATOM 323 CA ALA A 22 10.004 -7.903 -5.306 1.00 0.00 C ATOM 324 C ALA A 22 9.279 -8.677 -6.403 1.00 0.00 C ATOM 325 O ALA A 22 9.335 -9.906 -6.450 1.00 0.00 O ATOM 326 CB ALA A 22 10.494 -8.855 -4.222 1.00 0.00 C ATOM 0 H ALA A 22 9.433 -5.915 -4.958 1.00 0.00 H new ATOM 0 HA ALA A 22 10.863 -7.409 -5.760 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.128 -9.621 -4.670 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.067 -8.298 -3.480 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.639 -9.328 -3.740 1.00 0.00 H new ATOM 332 N GLY A 23 8.607 -7.950 -7.290 1.00 0.00 N ATOM 333 CA GLY A 23 7.888 -8.577 -8.387 1.00 0.00 C ATOM 334 C GLY A 23 7.045 -9.762 -7.954 1.00 0.00 C ATOM 335 O GLY A 23 7.550 -10.877 -7.821 1.00 0.00 O ATOM 0 H GLY A 23 8.547 -6.932 -7.269 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.244 -7.836 -8.861 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.604 -8.905 -9.141 1.00 0.00 H new ATOM 339 N THR A 24 5.755 -9.523 -7.744 1.00 0.00 N ATOM 340 CA THR A 24 4.841 -10.583 -7.335 1.00 0.00 C ATOM 341 C THR A 24 3.552 -10.530 -8.150 1.00 0.00 C ATOM 342 O THR A 24 2.672 -9.711 -7.885 1.00 0.00 O ATOM 343 CB THR A 24 4.525 -10.473 -5.842 1.00 0.00 C ATOM 344 OG1 THR A 24 3.471 -11.352 -5.488 1.00 0.00 O ATOM 345 CG2 THR A 24 4.122 -9.079 -5.413 1.00 0.00 C ATOM 0 H THR A 24 5.320 -8.607 -7.850 1.00 0.00 H new ATOM 0 HA THR A 24 5.328 -11.540 -7.520 1.00 0.00 H new ATOM 0 HB THR A 24 5.451 -10.737 -5.332 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.284 -11.269 -4.530 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.912 -9.074 -4.343 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.934 -8.384 -5.627 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.229 -8.774 -5.959 1.00 0.00 H new ATOM 353 N ILE A 25 3.452 -11.408 -9.144 1.00 0.00 N ATOM 354 CA ILE A 25 2.274 -11.465 -10.004 1.00 0.00 C ATOM 355 C ILE A 25 2.174 -10.221 -10.883 1.00 0.00 C ATOM 356 O ILE A 25 2.379 -10.290 -12.094 1.00 0.00 O ATOM 357 CB ILE A 25 0.977 -11.610 -9.183 1.00 0.00 C ATOM 358 CG1 ILE A 25 1.109 -12.757 -8.179 1.00 0.00 C ATOM 359 CG2 ILE A 25 -0.212 -11.842 -10.104 1.00 0.00 C ATOM 360 CD1 ILE A 25 0.136 -12.664 -7.024 1.00 0.00 C ATOM 0 H ILE A 25 4.174 -12.091 -9.374 1.00 0.00 H new ATOM 0 HA ILE A 25 2.389 -12.345 -10.636 1.00 0.00 H new ATOM 0 HB ILE A 25 0.810 -10.685 -8.632 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.955 -13.703 -8.698 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.126 -12.771 -7.787 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.119 -11.942 -9.508 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -0.316 -10.997 -10.784 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -0.054 -12.754 -10.680 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.286 -13.509 -6.353 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.304 -11.734 -6.480 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.885 -12.681 -7.406 1.00 0.00 H new ATOM 372 N ILE A 26 1.864 -9.086 -10.265 1.00 0.00 N ATOM 373 CA ILE A 26 1.740 -7.827 -10.990 1.00 0.00 C ATOM 374 C ILE A 26 1.848 -6.639 -10.041 1.00 0.00 C ATOM 375 O ILE A 26 0.845 -6.020 -9.687 1.00 0.00 O ATOM 376 CB ILE A 26 0.403 -7.741 -11.752 1.00 0.00 C ATOM 377 CG1 ILE A 26 -0.758 -8.171 -10.849 1.00 0.00 C ATOM 378 CG2 ILE A 26 0.450 -8.597 -13.009 1.00 0.00 C ATOM 379 CD1 ILE A 26 -1.840 -7.122 -10.718 1.00 0.00 C ATOM 0 H ILE A 26 1.694 -9.013 -9.262 1.00 0.00 H new ATOM 0 HA ILE A 26 2.558 -7.794 -11.709 1.00 0.00 H new ATOM 0 HB ILE A 26 0.241 -6.705 -12.049 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.197 -9.087 -11.246 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.369 -8.407 -9.858 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.502 -8.524 -13.534 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.251 -8.245 -13.659 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.635 -9.636 -12.735 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.630 -7.493 -10.065 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.415 -6.213 -10.293 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.255 -6.903 -11.702 1.00 0.00 H new ATOM 391 N THR A 27 3.072 -6.328 -9.627 1.00 0.00 N ATOM 392 CA THR A 27 3.311 -5.216 -8.714 1.00 0.00 C ATOM 393 C THR A 27 4.525 -4.402 -9.149 1.00 0.00 C ATOM 394 O THR A 27 5.554 -4.958 -9.532 1.00 0.00 O ATOM 395 CB THR A 27 3.516 -5.735 -7.289 1.00 0.00 C ATOM 396 OG1 THR A 27 3.736 -7.135 -7.290 1.00 0.00 O ATOM 397 CG2 THR A 27 2.341 -5.457 -6.375 1.00 0.00 C ATOM 0 H THR A 27 3.914 -6.830 -9.909 1.00 0.00 H new ATOM 0 HA THR A 27 2.435 -4.567 -8.737 1.00 0.00 H new ATOM 0 HB THR A 27 4.386 -5.199 -6.910 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.906 -7.596 -7.532 1.00 0.00 H new ATOM 0 HG21 THR A 27 2.552 -5.851 -5.381 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.176 -4.381 -6.312 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.448 -5.938 -6.774 1.00 0.00 H new ATOM 405 N ALA A 28 4.398 -3.081 -9.082 1.00 0.00 N ATOM 406 CA ALA A 28 5.486 -2.188 -9.460 1.00 0.00 C ATOM 407 C ALA A 28 6.262 -1.731 -8.231 1.00 0.00 C ATOM 408 O ALA A 28 7.486 -1.603 -8.269 1.00 0.00 O ATOM 409 CB ALA A 28 4.943 -0.989 -10.224 1.00 0.00 C ATOM 0 H ALA A 28 3.552 -2.605 -8.769 1.00 0.00 H new ATOM 0 HA ALA A 28 6.170 -2.735 -10.109 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.766 -0.330 -10.500 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.435 -1.332 -11.125 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.239 -0.445 -9.595 1.00 0.00 H new ATOM 415 N CYS A 29 5.533 -1.489 -7.140 1.00 0.00 N ATOM 416 CA CYS A 29 6.129 -1.048 -5.879 1.00 0.00 C ATOM 417 C CYS A 29 7.259 -0.045 -6.103 1.00 0.00 C ATOM 418 O CYS A 29 8.408 -0.291 -5.735 1.00 0.00 O ATOM 419 CB CYS A 29 6.635 -2.252 -5.081 1.00 0.00 C ATOM 420 SG CYS A 29 7.938 -3.214 -5.914 1.00 0.00 S ATOM 0 H CYS A 29 4.519 -1.593 -7.106 1.00 0.00 H new ATOM 0 HA CYS A 29 5.351 -0.542 -5.307 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.016 -1.902 -4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.793 -2.911 -4.869 1.00 0.00 H new ATOM 425 N LYS A 30 6.919 1.088 -6.708 1.00 0.00 N ATOM 426 CA LYS A 30 7.894 2.136 -6.981 1.00 0.00 C ATOM 427 C LYS A 30 7.642 3.352 -6.101 1.00 0.00 C ATOM 428 O LYS A 30 8.408 3.642 -5.181 1.00 0.00 O ATOM 429 CB LYS A 30 7.846 2.536 -8.459 1.00 0.00 C ATOM 430 CG LYS A 30 8.945 1.900 -9.295 1.00 0.00 C ATOM 431 CD LYS A 30 8.394 1.276 -10.568 1.00 0.00 C ATOM 432 CE LYS A 30 8.028 2.336 -11.596 1.00 0.00 C ATOM 433 NZ LYS A 30 7.621 1.732 -12.895 1.00 0.00 N ATOM 0 H LYS A 30 5.972 1.304 -7.019 1.00 0.00 H new ATOM 0 HA LYS A 30 8.886 1.746 -6.753 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.877 2.255 -8.872 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.923 3.621 -8.536 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.689 2.654 -9.552 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.454 1.137 -8.707 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.134 0.597 -10.992 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.514 0.679 -10.330 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.214 2.950 -11.210 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.880 2.998 -11.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.380 2.487 -13.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.406 1.166 -13.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.793 1.120 -12.749 1.00 0.00 H new ATOM 447 N ASN A 31 6.561 4.058 -6.394 1.00 0.00 N ATOM 448 CA ASN A 31 6.188 5.249 -5.636 1.00 0.00 C ATOM 449 C ASN A 31 4.678 5.460 -5.669 1.00 0.00 C ATOM 450 O ASN A 31 4.106 5.757 -6.718 1.00 0.00 O ATOM 451 CB ASN A 31 6.900 6.481 -6.200 1.00 0.00 C ATOM 452 CG ASN A 31 6.525 6.757 -7.643 1.00 0.00 C ATOM 453 OD1 ASN A 31 6.365 5.836 -8.442 1.00 0.00 O ATOM 454 ND2 ASN A 31 6.383 8.033 -7.983 1.00 0.00 N ATOM 0 H ASN A 31 5.922 3.828 -7.155 1.00 0.00 H new ATOM 0 HA ASN A 31 6.495 5.104 -4.600 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.653 7.350 -5.591 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.978 6.338 -6.129 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.131 8.281 -8.940 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.525 8.765 -7.287 1.00 0.00 H new ATOM 461 N CYS A 32 4.036 5.304 -4.514 1.00 0.00 N ATOM 462 CA CYS A 32 2.591 5.478 -4.414 1.00 0.00 C ATOM 463 C CYS A 32 2.175 6.871 -4.880 1.00 0.00 C ATOM 464 O CYS A 32 1.077 7.060 -5.401 1.00 0.00 O ATOM 465 CB CYS A 32 2.122 5.246 -2.975 1.00 0.00 C ATOM 466 SG CYS A 32 1.249 3.680 -2.717 1.00 0.00 S ATOM 0 H CYS A 32 4.493 5.058 -3.636 1.00 0.00 H new ATOM 0 HA CYS A 32 2.118 4.741 -5.064 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.988 5.279 -2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.466 6.066 -2.683 1.00 0.00 H new ATOM 471 N ALA A 33 3.062 7.843 -4.687 1.00 0.00 N ATOM 472 CA ALA A 33 2.788 9.218 -5.086 1.00 0.00 C ATOM 473 C ALA A 33 1.589 9.782 -4.332 1.00 0.00 C ATOM 474 O ALA A 33 1.316 10.993 -4.476 1.00 0.00 O ATOM 475 CB ALA A 33 2.554 9.296 -6.588 1.00 0.00 C ATOM 476 OXT ALA A 33 0.932 9.008 -3.606 1.00 0.00 O ATOM 0 H ALA A 33 3.976 7.703 -4.257 1.00 0.00 H new ATOM 0 HA ALA A 33 3.659 9.823 -4.833 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.351 10.329 -6.871 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.442 8.944 -7.113 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.702 8.672 -6.856 1.00 0.00 H new TER 482 ALA A 33