USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 275 hydrogens (0 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 30 HIS HE2 : A 30 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 146:sc= 0.00938 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=0.000652 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 93:sc= 0.167 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= -0.0874 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 32 LYS NZ :NH3+ 155:sc= 0.972 (180deg=0.565) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0477 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.650 -21.612 -14.325 1.00 0.00 N ATOM 2 CA GLY A 1 -5.001 -20.654 -15.395 1.00 0.00 C ATOM 3 C GLY A 1 -6.469 -20.261 -15.325 1.00 0.00 C ATOM 4 O GLY A 1 -7.326 -21.114 -15.080 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.929 -22.274 -14.675 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.276 -21.094 -13.504 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.499 -22.142 -14.042 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.379 -19.763 -15.307 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.787 -21.097 -16.368 1.00 0.00 H new ATOM 10 N SER A 2 -6.767 -18.978 -15.551 1.00 0.00 N ATOM 11 CA SER A 2 -8.116 -18.385 -15.449 1.00 0.00 C ATOM 12 C SER A 2 -8.420 -17.440 -16.622 1.00 0.00 C ATOM 13 O SER A 2 -7.512 -16.851 -17.214 1.00 0.00 O ATOM 14 CB SER A 2 -8.267 -17.615 -14.126 1.00 0.00 C ATOM 15 OG SER A 2 -8.055 -18.470 -13.010 1.00 0.00 O ATOM 0 H SER A 2 -6.057 -18.296 -15.819 1.00 0.00 H new ATOM 0 HA SER A 2 -8.829 -19.209 -15.481 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.554 -16.791 -14.098 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.263 -17.177 -14.068 1.00 0.00 H new ATOM 0 HG SER A 2 -8.155 -17.957 -12.181 1.00 0.00 H new ATOM 21 N SER A 3 -9.707 -17.264 -16.945 1.00 0.00 N ATOM 22 CA SER A 3 -10.188 -16.387 -18.030 1.00 0.00 C ATOM 23 C SER A 3 -10.166 -14.885 -17.689 1.00 0.00 C ATOM 24 O SER A 3 -10.238 -14.044 -18.590 1.00 0.00 O ATOM 25 CB SER A 3 -11.606 -16.814 -18.435 1.00 0.00 C ATOM 26 OG SER A 3 -12.478 -16.795 -17.313 1.00 0.00 O ATOM 0 H SER A 3 -10.464 -17.736 -16.450 1.00 0.00 H new ATOM 0 HA SER A 3 -9.490 -16.510 -18.858 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.985 -16.145 -19.208 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.580 -17.815 -18.865 1.00 0.00 H new ATOM 0 HG SER A 3 -13.377 -17.068 -17.592 1.00 0.00 H new ATOM 32 N GLY A 4 -10.041 -14.535 -16.404 1.00 0.00 N ATOM 33 CA GLY A 4 -9.959 -13.160 -15.899 1.00 0.00 C ATOM 34 C GLY A 4 -9.768 -13.094 -14.376 1.00 0.00 C ATOM 35 O GLY A 4 -9.667 -14.129 -13.708 1.00 0.00 O ATOM 0 H GLY A 4 -9.992 -15.229 -15.658 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.130 -12.648 -16.387 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.868 -12.624 -16.170 1.00 0.00 H new ATOM 39 N SER A 5 -9.739 -11.872 -13.835 1.00 0.00 N ATOM 40 CA SER A 5 -9.535 -11.576 -12.404 1.00 0.00 C ATOM 41 C SER A 5 -10.528 -10.523 -11.892 1.00 0.00 C ATOM 42 O SER A 5 -10.934 -9.624 -12.636 1.00 0.00 O ATOM 43 CB SER A 5 -8.100 -11.083 -12.152 1.00 0.00 C ATOM 44 OG SER A 5 -7.146 -12.071 -12.519 1.00 0.00 O ATOM 0 H SER A 5 -9.861 -11.029 -14.396 1.00 0.00 H new ATOM 0 HA SER A 5 -9.705 -12.505 -11.859 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.921 -10.171 -12.721 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.979 -10.830 -11.099 1.00 0.00 H new ATOM 0 HG SER A 5 -6.242 -11.732 -12.350 1.00 0.00 H new ATOM 50 N SER A 6 -10.900 -10.604 -10.611 1.00 0.00 N ATOM 51 CA SER A 6 -11.900 -9.723 -9.975 1.00 0.00 C ATOM 52 C SER A 6 -11.400 -8.292 -9.699 1.00 0.00 C ATOM 53 O SER A 6 -12.209 -7.389 -9.463 1.00 0.00 O ATOM 54 CB SER A 6 -12.386 -10.347 -8.659 1.00 0.00 C ATOM 55 OG SER A 6 -12.865 -11.669 -8.875 1.00 0.00 O ATOM 0 H SER A 6 -10.511 -11.295 -9.970 1.00 0.00 H new ATOM 0 HA SER A 6 -12.714 -9.635 -10.694 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.570 -10.364 -7.936 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.179 -9.733 -8.231 1.00 0.00 H new ATOM 0 HG SER A 6 -13.168 -12.050 -8.025 1.00 0.00 H new ATOM 61 N GLY A 7 -10.083 -8.069 -9.727 1.00 0.00 N ATOM 62 CA GLY A 7 -9.435 -6.771 -9.510 1.00 0.00 C ATOM 63 C GLY A 7 -7.905 -6.850 -9.582 1.00 0.00 C ATOM 64 O GLY A 7 -7.336 -7.926 -9.786 1.00 0.00 O ATOM 0 H GLY A 7 -9.413 -8.816 -9.908 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.793 -6.062 -10.257 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.729 -6.382 -8.535 1.00 0.00 H new ATOM 68 N ILE A 8 -7.241 -5.701 -9.417 1.00 0.00 N ATOM 69 CA ILE A 8 -5.773 -5.549 -9.424 1.00 0.00 C ATOM 70 C ILE A 8 -5.343 -4.725 -8.197 1.00 0.00 C ATOM 71 O ILE A 8 -5.941 -3.687 -7.899 1.00 0.00 O ATOM 72 CB ILE A 8 -5.280 -4.912 -10.751 1.00 0.00 C ATOM 73 CG1 ILE A 8 -5.775 -5.715 -11.982 1.00 0.00 C ATOM 74 CG2 ILE A 8 -3.742 -4.808 -10.761 1.00 0.00 C ATOM 75 CD1 ILE A 8 -5.348 -5.152 -13.344 1.00 0.00 C ATOM 0 H ILE A 8 -7.725 -4.815 -9.269 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.308 -6.533 -9.362 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.701 -3.909 -10.815 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.409 -6.738 -11.899 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.864 -5.762 -11.951 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.414 -4.359 -11.699 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.414 -4.187 -9.927 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.309 -5.804 -10.664 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.744 -5.784 -14.139 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.737 -4.140 -13.457 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.260 -5.132 -13.404 1.00 0.00 H new ATOM 87 N LEU A 9 -4.311 -5.183 -7.481 1.00 0.00 N ATOM 88 CA LEU A 9 -3.781 -4.518 -6.284 1.00 0.00 C ATOM 89 C LEU A 9 -2.953 -3.267 -6.628 1.00 0.00 C ATOM 90 O LEU A 9 -2.219 -3.230 -7.618 1.00 0.00 O ATOM 91 CB LEU A 9 -2.941 -5.507 -5.449 1.00 0.00 C ATOM 92 CG LEU A 9 -3.749 -6.374 -4.467 1.00 0.00 C ATOM 93 CD1 LEU A 9 -4.751 -7.311 -5.144 1.00 0.00 C ATOM 94 CD2 LEU A 9 -2.802 -7.218 -3.616 1.00 0.00 C ATOM 0 H LEU A 9 -3.812 -6.040 -7.720 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.635 -4.185 -5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.398 -6.164 -6.128 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.196 -4.944 -4.886 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.320 -5.673 -3.857 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.280 -7.887 -4.385 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.467 -6.724 -5.719 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.220 -7.990 -5.811 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.382 -7.829 -2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.210 -7.865 -4.263 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.137 -6.563 -3.053 1.00 0.00 H new ATOM 106 N LEU A 10 -3.038 -2.263 -5.754 1.00 0.00 N ATOM 107 CA LEU A 10 -2.174 -1.083 -5.736 1.00 0.00 C ATOM 108 C LEU A 10 -0.851 -1.441 -5.035 1.00 0.00 C ATOM 109 O LEU A 10 -0.824 -2.326 -4.176 1.00 0.00 O ATOM 110 CB LEU A 10 -2.884 0.078 -5.010 1.00 0.00 C ATOM 111 CG LEU A 10 -4.326 0.386 -5.457 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.881 1.533 -4.612 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.404 0.783 -6.932 1.00 0.00 C ATOM 0 H LEU A 10 -3.737 -2.249 -5.011 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.960 -0.763 -6.756 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.897 -0.144 -3.943 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.286 0.980 -5.141 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.912 -0.523 -5.321 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.901 1.755 -4.925 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.878 1.245 -3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.260 2.418 -4.747 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.440 0.990 -7.199 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.801 1.675 -7.101 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.027 -0.033 -7.549 1.00 0.00 H new ATOM 125 N LYS A 11 0.247 -0.759 -5.384 1.00 0.00 N ATOM 126 CA LYS A 11 1.607 -1.071 -4.906 1.00 0.00 C ATOM 127 C LYS A 11 2.334 0.166 -4.370 1.00 0.00 C ATOM 128 O LYS A 11 2.164 1.268 -4.897 1.00 0.00 O ATOM 129 CB LYS A 11 2.424 -1.725 -6.037 1.00 0.00 C ATOM 130 CG LYS A 11 1.828 -3.058 -6.518 1.00 0.00 C ATOM 131 CD LYS A 11 2.714 -3.709 -7.586 1.00 0.00 C ATOM 132 CE LYS A 11 2.083 -5.022 -8.065 1.00 0.00 C ATOM 133 NZ LYS A 11 2.913 -5.678 -9.109 1.00 0.00 N ATOM 0 H LYS A 11 0.219 0.040 -6.018 1.00 0.00 H new ATOM 0 HA LYS A 11 1.510 -1.769 -4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.484 -1.036 -6.879 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.443 -1.894 -5.690 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.717 -3.736 -5.672 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.831 -2.888 -6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.841 -3.029 -8.428 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.707 -3.901 -7.179 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.961 -5.698 -7.219 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.087 -4.825 -8.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.457 -6.563 -9.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.009 -5.042 -9.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.855 -5.889 -8.722 1.00 0.00 H new ATOM 147 N CYS A 12 3.177 -0.035 -3.358 1.00 0.00 N ATOM 148 CA CYS A 12 4.077 0.983 -2.822 1.00 0.00 C ATOM 149 C CYS A 12 5.216 1.291 -3.832 1.00 0.00 C ATOM 150 O CYS A 12 5.861 0.353 -4.321 1.00 0.00 O ATOM 151 CB CYS A 12 4.593 0.467 -1.478 1.00 0.00 C ATOM 152 SG CYS A 12 5.545 1.756 -0.614 1.00 0.00 S ATOM 0 H CYS A 12 3.254 -0.931 -2.877 1.00 0.00 H new ATOM 0 HA CYS A 12 3.562 1.931 -2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.754 0.151 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.220 -0.410 -1.637 1.00 0.00 H new ATOM 157 N PRO A 13 5.482 2.569 -4.170 1.00 0.00 N ATOM 158 CA PRO A 13 6.503 2.964 -5.144 1.00 0.00 C ATOM 159 C PRO A 13 7.916 3.085 -4.538 1.00 0.00 C ATOM 160 O PRO A 13 8.876 3.344 -5.270 1.00 0.00 O ATOM 161 CB PRO A 13 6.005 4.312 -5.676 1.00 0.00 C ATOM 162 CG PRO A 13 5.365 4.943 -4.441 1.00 0.00 C ATOM 163 CD PRO A 13 4.740 3.742 -3.730 1.00 0.00 C ATOM 0 HA PRO A 13 6.619 2.210 -5.922 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.821 4.921 -6.065 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.286 4.187 -6.486 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.103 5.444 -3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.616 5.688 -4.710 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.802 3.857 -2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.683 3.649 -3.981 1.00 0.00 H new ATOM 171 N THR A 14 8.059 2.947 -3.215 1.00 0.00 N ATOM 172 CA THR A 14 9.302 3.253 -2.485 1.00 0.00 C ATOM 173 C THR A 14 10.387 2.191 -2.708 1.00 0.00 C ATOM 174 O THR A 14 10.108 0.991 -2.728 1.00 0.00 O ATOM 175 CB THR A 14 9.034 3.448 -0.980 1.00 0.00 C ATOM 176 OG1 THR A 14 7.947 4.329 -0.779 1.00 0.00 O ATOM 177 CG2 THR A 14 10.228 4.063 -0.252 1.00 0.00 C ATOM 0 H THR A 14 7.307 2.616 -2.610 1.00 0.00 H new ATOM 0 HA THR A 14 9.679 4.191 -2.893 1.00 0.00 H new ATOM 0 HB THR A 14 8.828 2.454 -0.584 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.118 3.813 -0.701 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.989 4.180 0.805 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.094 3.410 -0.358 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.454 5.038 -0.683 1.00 0.00 H new ATOM 185 N ASP A 15 11.647 2.617 -2.851 1.00 0.00 N ATOM 186 CA ASP A 15 12.795 1.718 -3.021 1.00 0.00 C ATOM 187 C ASP A 15 12.997 0.792 -1.803 1.00 0.00 C ATOM 188 O ASP A 15 12.936 1.231 -0.651 1.00 0.00 O ATOM 189 CB ASP A 15 14.058 2.547 -3.309 1.00 0.00 C ATOM 190 CG ASP A 15 15.290 1.657 -3.543 1.00 0.00 C ATOM 191 OD1 ASP A 15 15.244 0.788 -4.446 1.00 0.00 O ATOM 192 OD2 ASP A 15 16.307 1.823 -2.828 1.00 0.00 O ATOM 0 H ASP A 15 11.901 3.605 -2.852 1.00 0.00 H new ATOM 0 HA ASP A 15 12.594 1.065 -3.871 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.890 3.171 -4.187 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.250 3.219 -2.472 1.00 0.00 H new ATOM 197 N GLY A 16 13.224 -0.502 -2.057 1.00 0.00 N ATOM 198 CA GLY A 16 13.370 -1.543 -1.030 1.00 0.00 C ATOM 199 C GLY A 16 12.061 -2.014 -0.369 1.00 0.00 C ATOM 200 O GLY A 16 12.092 -2.972 0.410 1.00 0.00 O ATOM 0 H GLY A 16 13.314 -0.864 -3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.860 -2.406 -1.480 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.035 -1.169 -0.252 1.00 0.00 H new ATOM 204 N CYS A 17 10.920 -1.386 -0.680 1.00 0.00 N ATOM 205 CA CYS A 17 9.587 -1.784 -0.226 1.00 0.00 C ATOM 206 C CYS A 17 8.956 -2.839 -1.164 1.00 0.00 C ATOM 207 O CYS A 17 9.321 -2.965 -2.338 1.00 0.00 O ATOM 208 CB CYS A 17 8.744 -0.515 -0.054 1.00 0.00 C ATOM 209 SG CYS A 17 7.332 -0.857 1.038 1.00 0.00 S ATOM 0 H CYS A 17 10.902 -0.558 -1.276 1.00 0.00 H new ATOM 0 HA CYS A 17 9.643 -2.285 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.355 0.284 0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.389 -0.169 -1.025 1.00 0.00 H new ATOM 214 N ASP A 18 8.013 -3.613 -0.626 1.00 0.00 N ATOM 215 CA ASP A 18 7.342 -4.745 -1.291 1.00 0.00 C ATOM 216 C ASP A 18 5.821 -4.788 -1.013 1.00 0.00 C ATOM 217 O ASP A 18 5.138 -5.763 -1.337 1.00 0.00 O ATOM 218 CB ASP A 18 8.058 -6.043 -0.866 1.00 0.00 C ATOM 219 CG ASP A 18 7.665 -7.268 -1.713 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.766 -7.206 -2.964 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.313 -8.323 -1.130 1.00 0.00 O ATOM 0 H ASP A 18 7.677 -3.467 0.326 1.00 0.00 H new ATOM 0 HA ASP A 18 7.418 -4.624 -2.372 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.135 -5.894 -0.936 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.832 -6.247 0.181 1.00 0.00 H new ATOM 226 N TYR A 19 5.276 -3.737 -0.392 1.00 0.00 N ATOM 227 CA TYR A 19 3.882 -3.662 0.052 1.00 0.00 C ATOM 228 C TYR A 19 2.880 -3.497 -1.109 1.00 0.00 C ATOM 229 O TYR A 19 3.101 -2.718 -2.043 1.00 0.00 O ATOM 230 CB TYR A 19 3.761 -2.524 1.072 1.00 0.00 C ATOM 231 CG TYR A 19 2.350 -2.280 1.580 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.880 -2.977 2.710 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.504 -1.369 0.917 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.570 -2.763 3.181 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.196 -1.150 1.389 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.277 -1.847 2.520 1.00 0.00 C ATOM 237 OH TYR A 19 -1.544 -1.631 2.966 1.00 0.00 O ATOM 0 H TYR A 19 5.807 -2.893 -0.179 1.00 0.00 H new ATOM 0 HA TYR A 19 3.617 -4.612 0.517 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.406 -2.745 1.922 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.134 -1.606 0.619 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.526 -3.678 3.217 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.859 -0.838 0.046 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.213 -3.300 4.048 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.448 -0.446 0.883 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.984 -0.969 2.393 1.00 0.00 H new ATOM 247 N SER A 20 1.744 -4.195 -1.013 1.00 0.00 N ATOM 248 CA SER A 20 0.593 -4.080 -1.920 1.00 0.00 C ATOM 249 C SER A 20 -0.748 -4.265 -1.194 1.00 0.00 C ATOM 250 O SER A 20 -0.826 -4.920 -0.149 1.00 0.00 O ATOM 251 CB SER A 20 0.708 -5.071 -3.086 1.00 0.00 C ATOM 252 OG SER A 20 0.776 -6.413 -2.625 1.00 0.00 O ATOM 0 H SER A 20 1.593 -4.882 -0.274 1.00 0.00 H new ATOM 0 HA SER A 20 0.611 -3.065 -2.317 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.150 -4.956 -3.748 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.597 -4.842 -3.673 1.00 0.00 H new ATOM 0 HG SER A 20 0.847 -7.019 -3.392 1.00 0.00 H new ATOM 258 N THR A 21 -1.813 -3.669 -1.739 1.00 0.00 N ATOM 259 CA THR A 21 -3.172 -3.680 -1.158 1.00 0.00 C ATOM 260 C THR A 21 -4.245 -3.352 -2.204 1.00 0.00 C ATOM 261 O THR A 21 -3.975 -2.576 -3.123 1.00 0.00 O ATOM 262 CB THR A 21 -3.260 -2.682 0.010 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.564 -2.638 0.541 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.900 -1.245 -0.367 1.00 0.00 C ATOM 0 H THR A 21 -1.760 -3.152 -2.617 1.00 0.00 H new ATOM 0 HA THR A 21 -3.361 -4.689 -0.791 1.00 0.00 H new ATOM 0 HB THR A 21 -2.533 -3.053 0.732 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.521 -2.420 1.496 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.987 -0.606 0.511 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.876 -1.212 -0.740 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.580 -0.891 -1.142 1.00 0.00 H new ATOM 272 N PRO A 22 -5.473 -3.897 -2.108 1.00 0.00 N ATOM 273 CA PRO A 22 -6.573 -3.524 -3.000 1.00 0.00 C ATOM 274 C PRO A 22 -7.198 -2.149 -2.679 1.00 0.00 C ATOM 275 O PRO A 22 -8.033 -1.676 -3.452 1.00 0.00 O ATOM 276 CB PRO A 22 -7.586 -4.667 -2.861 1.00 0.00 C ATOM 277 CG PRO A 22 -7.393 -5.129 -1.418 1.00 0.00 C ATOM 278 CD PRO A 22 -5.888 -4.965 -1.207 1.00 0.00 C ATOM 0 HA PRO A 22 -6.219 -3.401 -4.023 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.605 -4.326 -3.042 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.388 -5.470 -3.571 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.968 -4.522 -0.719 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.711 -6.162 -1.278 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.664 -4.711 -0.171 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.359 -5.892 -1.430 1.00 0.00 H new ATOM 286 N ASP A 23 -6.829 -1.498 -1.565 1.00 0.00 N ATOM 287 CA ASP A 23 -7.473 -0.268 -1.074 1.00 0.00 C ATOM 288 C ASP A 23 -6.562 0.979 -1.125 1.00 0.00 C ATOM 289 O ASP A 23 -5.433 0.971 -0.625 1.00 0.00 O ATOM 290 CB ASP A 23 -7.969 -0.496 0.357 1.00 0.00 C ATOM 291 CG ASP A 23 -8.945 0.601 0.790 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.463 1.659 1.247 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.176 0.412 0.648 1.00 0.00 O ATOM 0 H ASP A 23 -6.063 -1.815 -0.970 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.305 -0.058 -1.746 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.458 -1.468 0.424 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.119 -0.519 1.039 1.00 0.00 H new ATOM 298 N LYS A 24 -7.081 2.091 -1.666 1.00 0.00 N ATOM 299 CA LYS A 24 -6.375 3.382 -1.767 1.00 0.00 C ATOM 300 C LYS A 24 -6.002 3.975 -0.403 1.00 0.00 C ATOM 301 O LYS A 24 -4.886 4.461 -0.225 1.00 0.00 O ATOM 302 CB LYS A 24 -7.262 4.348 -2.574 1.00 0.00 C ATOM 303 CG LYS A 24 -6.635 5.740 -2.750 1.00 0.00 C ATOM 304 CD LYS A 24 -7.508 6.623 -3.651 1.00 0.00 C ATOM 305 CE LYS A 24 -6.887 8.018 -3.787 1.00 0.00 C ATOM 306 NZ LYS A 24 -7.707 8.898 -4.662 1.00 0.00 N ATOM 0 H LYS A 24 -8.024 2.121 -2.055 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.425 3.219 -2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.457 3.917 -3.556 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.225 4.451 -2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.514 6.215 -1.776 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.640 5.643 -3.183 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.609 6.164 -4.635 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.511 6.703 -3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.791 8.472 -2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.881 7.931 -4.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.258 9.833 -4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.778 8.476 -5.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.659 9.001 -4.257 1.00 0.00 H new ATOM 320 N TYR A 25 -6.907 3.920 0.570 1.00 0.00 N ATOM 321 CA TYR A 25 -6.707 4.492 1.902 1.00 0.00 C ATOM 322 C TYR A 25 -5.788 3.616 2.765 1.00 0.00 C ATOM 323 O TYR A 25 -4.981 4.153 3.526 1.00 0.00 O ATOM 324 CB TYR A 25 -8.064 4.761 2.565 1.00 0.00 C ATOM 325 CG TYR A 25 -9.005 5.577 1.695 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.800 6.963 1.543 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.050 4.943 0.994 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.637 7.715 0.697 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.889 5.691 0.146 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.686 7.080 -0.006 1.00 0.00 C ATOM 331 OH TYR A 25 -11.499 7.797 -0.831 1.00 0.00 O ATOM 0 H TYR A 25 -7.815 3.470 0.455 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.193 5.448 1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.537 3.810 2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.903 5.286 3.507 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.998 7.450 2.078 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.208 3.881 1.107 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.478 8.777 0.585 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.689 5.201 -0.389 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.164 7.201 -1.234 1.00 0.00 H new ATOM 341 N LYS A 26 -5.815 2.282 2.589 1.00 0.00 N ATOM 342 CA LYS A 26 -4.811 1.385 3.198 1.00 0.00 C ATOM 343 C LYS A 26 -3.406 1.667 2.653 1.00 0.00 C ATOM 344 O LYS A 26 -2.452 1.695 3.430 1.00 0.00 O ATOM 345 CB LYS A 26 -5.173 -0.095 2.996 1.00 0.00 C ATOM 346 CG LYS A 26 -6.503 -0.497 3.655 1.00 0.00 C ATOM 347 CD LYS A 26 -6.758 -2.008 3.538 1.00 0.00 C ATOM 348 CE LYS A 26 -8.105 -2.362 4.176 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.377 -3.823 4.111 1.00 0.00 N ATOM 0 H LYS A 26 -6.520 1.800 2.031 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.813 1.590 4.269 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.228 -0.305 1.928 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.374 -0.715 3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.490 -0.210 4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.322 0.048 3.186 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.753 -2.306 2.490 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.957 -2.560 4.030 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.112 -2.036 5.216 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.902 -1.820 3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.297 -4.025 4.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.395 -4.129 3.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.629 -4.338 4.618 1.00 0.00 H new ATOM 363 N LEU A 27 -3.272 1.967 1.353 1.00 0.00 N ATOM 364 CA LEU A 27 -1.993 2.379 0.767 1.00 0.00 C ATOM 365 C LEU A 27 -1.526 3.734 1.311 1.00 0.00 C ATOM 366 O LEU A 27 -0.375 3.842 1.716 1.00 0.00 O ATOM 367 CB LEU A 27 -2.079 2.379 -0.768 1.00 0.00 C ATOM 368 CG LEU A 27 -0.747 2.708 -1.474 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.395 1.754 -1.107 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.942 2.625 -2.985 1.00 0.00 C ATOM 0 H LEU A 27 -4.042 1.931 0.685 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.238 1.650 1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.423 1.400 -1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.831 3.104 -1.079 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.470 3.709 -1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.299 2.047 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.577 1.800 -0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.123 0.736 -1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.002 2.857 -3.486 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.259 1.618 -3.256 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.704 3.341 -3.293 1.00 0.00 H new ATOM 382 N GLN A 28 -2.397 4.742 1.408 1.00 0.00 N ATOM 383 CA GLN A 28 -2.063 6.033 2.040 1.00 0.00 C ATOM 384 C GLN A 28 -1.563 5.863 3.484 1.00 0.00 C ATOM 385 O GLN A 28 -0.549 6.445 3.875 1.00 0.00 O ATOM 386 CB GLN A 28 -3.293 6.952 2.023 1.00 0.00 C ATOM 387 CG GLN A 28 -3.538 7.509 0.617 1.00 0.00 C ATOM 388 CD GLN A 28 -4.737 8.455 0.526 1.00 0.00 C ATOM 389 OE1 GLN A 28 -5.563 8.576 1.422 1.00 0.00 O ATOM 390 NE2 GLN A 28 -4.884 9.168 -0.570 1.00 0.00 N ATOM 0 H GLN A 28 -3.352 4.692 1.054 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.253 6.479 1.463 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.170 6.399 2.358 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.148 7.774 2.724 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.644 8.038 0.285 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.690 6.678 -0.071 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.207 9.083 -1.329 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.674 9.806 -0.661 1.00 0.00 H new ATOM 399 N ALA A 29 -2.234 5.000 4.246 1.00 0.00 N ATOM 400 CA ALA A 29 -1.846 4.623 5.606 1.00 0.00 C ATOM 401 C ALA A 29 -0.505 3.854 5.690 1.00 0.00 C ATOM 402 O ALA A 29 0.133 3.866 6.746 1.00 0.00 O ATOM 403 CB ALA A 29 -2.997 3.834 6.243 1.00 0.00 C ATOM 0 H ALA A 29 -3.083 4.532 3.928 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.664 5.541 6.166 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.723 3.546 7.258 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.892 4.455 6.272 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.195 2.939 5.653 1.00 0.00 H new ATOM 409 N HIS A 30 -0.039 3.243 4.594 1.00 0.00 N ATOM 410 CA HIS A 30 1.308 2.671 4.484 1.00 0.00 C ATOM 411 C HIS A 30 2.344 3.695 3.983 1.00 0.00 C ATOM 412 O HIS A 30 3.450 3.735 4.509 1.00 0.00 O ATOM 413 CB HIS A 30 1.262 1.430 3.578 1.00 0.00 C ATOM 414 CG HIS A 30 2.638 0.883 3.298 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.401 0.126 4.154 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.417 1.178 2.213 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.617 -0.030 3.609 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.690 0.607 2.415 1.00 0.00 N ATOM 0 H HIS A 30 -0.595 3.131 3.747 1.00 0.00 H new ATOM 0 HA HIS A 30 1.635 2.377 5.481 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.655 0.658 4.051 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.775 1.686 2.637 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.095 -0.253 5.050 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.110 1.750 1.350 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.426 -0.586 4.059 1.00 0.00 H new ATOM 426 N LEU A 31 2.022 4.555 3.011 1.00 0.00 N ATOM 427 CA LEU A 31 2.973 5.522 2.434 1.00 0.00 C ATOM 428 C LEU A 31 3.570 6.466 3.493 1.00 0.00 C ATOM 429 O LEU A 31 4.765 6.768 3.436 1.00 0.00 O ATOM 430 CB LEU A 31 2.285 6.325 1.315 1.00 0.00 C ATOM 431 CG LEU A 31 1.988 5.537 0.026 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.092 6.366 -0.896 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.255 5.185 -0.750 1.00 0.00 C ATOM 0 H LEU A 31 1.091 4.603 2.598 1.00 0.00 H new ATOM 0 HA LEU A 31 3.806 4.956 2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.347 6.724 1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.915 7.178 1.063 1.00 0.00 H new ATOM 0 HG LEU A 31 1.498 4.613 0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.886 5.803 -1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.154 6.590 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.597 7.297 -1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.988 4.630 -1.649 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.777 6.100 -1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.906 4.573 -0.126 1.00 0.00 H new ATOM 445 N LYS A 32 2.786 6.850 4.514 1.00 0.00 N ATOM 446 CA LYS A 32 3.268 7.647 5.659 1.00 0.00 C ATOM 447 C LYS A 32 4.403 6.989 6.461 1.00 0.00 C ATOM 448 O LYS A 32 5.192 7.695 7.085 1.00 0.00 O ATOM 449 CB LYS A 32 2.105 8.062 6.577 1.00 0.00 C ATOM 450 CG LYS A 32 1.299 6.900 7.181 1.00 0.00 C ATOM 451 CD LYS A 32 0.438 7.396 8.355 1.00 0.00 C ATOM 452 CE LYS A 32 -0.544 6.354 8.914 1.00 0.00 C ATOM 453 NZ LYS A 32 0.120 5.088 9.325 1.00 0.00 N ATOM 0 H LYS A 32 1.795 6.616 4.570 1.00 0.00 H new ATOM 0 HA LYS A 32 3.709 8.542 5.220 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.504 8.667 7.391 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.425 8.698 6.010 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.661 6.456 6.417 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.977 6.119 7.524 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.097 7.723 9.159 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.126 8.270 8.031 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.066 6.779 9.772 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.299 6.133 8.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.456 4.613 10.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.221 4.465 8.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.060 5.300 9.715 1.00 0.00 H new ATOM 467 N VAL A 33 4.548 5.662 6.397 1.00 0.00 N ATOM 468 CA VAL A 33 5.646 4.911 7.044 1.00 0.00 C ATOM 469 C VAL A 33 7.025 5.285 6.475 1.00 0.00 C ATOM 470 O VAL A 33 8.037 5.146 7.163 1.00 0.00 O ATOM 471 CB VAL A 33 5.367 3.386 6.967 1.00 0.00 C ATOM 472 CG1 VAL A 33 6.078 2.648 5.823 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.720 2.674 8.269 1.00 0.00 C ATOM 0 H VAL A 33 3.899 5.063 5.887 1.00 0.00 H new ATOM 0 HA VAL A 33 5.677 5.195 8.096 1.00 0.00 H new ATOM 0 HB VAL A 33 4.295 3.343 6.773 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.818 1.590 5.856 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.764 3.069 4.868 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.157 2.761 5.932 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.509 1.609 8.170 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.779 2.815 8.486 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.125 3.088 9.083 1.00 0.00 H new ATOM 483 N HIS A 34 7.063 5.801 5.239 1.00 0.00 N ATOM 484 CA HIS A 34 8.274 6.237 4.538 1.00 0.00 C ATOM 485 C HIS A 34 8.540 7.757 4.637 1.00 0.00 C ATOM 486 O HIS A 34 9.647 8.201 4.326 1.00 0.00 O ATOM 487 CB HIS A 34 8.171 5.800 3.068 1.00 0.00 C ATOM 488 CG HIS A 34 7.987 4.314 2.869 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.893 3.333 3.199 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.923 3.695 2.270 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.405 2.150 2.799 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.193 2.308 2.215 1.00 0.00 N ATOM 0 H HIS A 34 6.219 5.930 4.681 1.00 0.00 H new ATOM 0 HA HIS A 34 9.125 5.763 5.027 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.334 6.322 2.604 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.073 6.115 2.544 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.786 3.481 3.669 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.032 4.182 1.903 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.908 1.203 2.925 1.00 0.00 H new ATOM 500 N THR A 35 7.550 8.559 5.056 1.00 0.00 N ATOM 501 CA THR A 35 7.584 10.040 5.007 1.00 0.00 C ATOM 502 C THR A 35 7.318 10.737 6.352 1.00 0.00 C ATOM 503 O THR A 35 7.308 11.970 6.417 1.00 0.00 O ATOM 504 CB THR A 35 6.618 10.584 3.938 1.00 0.00 C ATOM 505 OG1 THR A 35 5.291 10.210 4.241 1.00 0.00 O ATOM 506 CG2 THR A 35 6.937 10.062 2.535 1.00 0.00 C ATOM 0 H THR A 35 6.682 8.194 5.448 1.00 0.00 H new ATOM 0 HA THR A 35 8.613 10.281 4.740 1.00 0.00 H new ATOM 0 HB THR A 35 6.736 11.668 3.947 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.687 10.563 3.555 1.00 0.00 H new ATOM 0 HG21 THR A 35 6.225 10.477 1.822 1.00 0.00 H new ATOM 0 HG22 THR A 35 7.947 10.362 2.256 1.00 0.00 H new ATOM 0 HG23 THR A 35 6.866 8.974 2.527 1.00 0.00 H new ATOM 514 N ALA A 36 7.132 9.986 7.444 1.00 0.00 N ATOM 515 CA ALA A 36 6.935 10.534 8.788 1.00 0.00 C ATOM 516 C ALA A 36 8.129 11.391 9.270 1.00 0.00 C ATOM 517 O ALA A 36 9.289 11.092 8.973 1.00 0.00 O ATOM 518 CB ALA A 36 6.648 9.381 9.760 1.00 0.00 C ATOM 0 H ALA A 36 7.114 8.967 7.417 1.00 0.00 H new ATOM 0 HA ALA A 36 6.082 11.211 8.756 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.500 9.780 10.764 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.749 8.853 9.443 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.491 8.691 9.765 1.00 0.00 H new ATOM 524 N LEU A 37 7.827 12.436 10.052 1.00 0.00 N ATOM 525 CA LEU A 37 8.779 13.396 10.643 1.00 0.00 C ATOM 526 C LEU A 37 9.661 14.172 9.628 1.00 0.00 C ATOM 527 O LEU A 37 10.703 14.721 10.000 1.00 0.00 O ATOM 528 CB LEU A 37 9.587 12.735 11.785 1.00 0.00 C ATOM 529 CG LEU A 37 8.761 12.014 12.869 1.00 0.00 C ATOM 530 CD1 LEU A 37 9.702 11.409 13.913 1.00 0.00 C ATOM 531 CD2 LEU A 37 7.792 12.952 13.594 1.00 0.00 C ATOM 0 H LEU A 37 6.862 12.649 10.305 1.00 0.00 H new ATOM 0 HA LEU A 37 8.169 14.188 11.076 1.00 0.00 H new ATOM 0 HB2 LEU A 37 10.278 12.016 11.345 1.00 0.00 H new ATOM 0 HB3 LEU A 37 10.191 13.503 12.268 1.00 0.00 H new ATOM 0 HG LEU A 37 8.179 11.245 12.361 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.117 10.900 14.679 1.00 0.00 H new ATOM 0 HD12 LEU A 37 10.369 10.694 13.431 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.291 12.201 14.374 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.237 12.391 14.346 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.353 13.751 14.078 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.095 13.382 12.875 1.00 0.00 H new ATOM 543 N ASP A 38 9.248 14.250 8.356 1.00 0.00 N ATOM 544 CA ASP A 38 9.894 15.060 7.301 1.00 0.00 C ATOM 545 C ASP A 38 9.681 16.582 7.472 1.00 0.00 C ATOM 546 O ASP A 38 10.672 17.339 7.353 1.00 0.00 O ATOM 547 CB ASP A 38 9.414 14.580 5.917 1.00 0.00 C ATOM 548 CG ASP A 38 10.070 15.348 4.748 1.00 0.00 C ATOM 549 OD1 ASP A 38 11.265 15.101 4.450 1.00 0.00 O ATOM 550 OD2 ASP A 38 9.383 16.177 4.096 1.00 0.00 O ATOM 551 OXT ASP A 38 8.533 17.016 7.727 1.00 0.00 O ATOM 0 H ASP A 38 8.433 13.739 8.018 1.00 0.00 H new ATOM 0 HA ASP A 38 10.970 14.908 7.391 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.631 13.517 5.812 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.332 14.692 5.855 1.00 0.00 H new TER 556 ASP A 38 HETATM 557 ZN ZN A 101 6.194 0.971 1.302 1.00 0.00 ZN