USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 267 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 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 20 MET CE :methyl -168:sc= -0.0548 (180deg=-0.29) USER MOD Set 1.2: A 21 LYS NZ :NH3+ 180:sc= -0.0178 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 24:sc= 0.135 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 10 MET CE :methyl -159:sc= -5.94 (180deg=-8.73!) USER MOD Single : A 11 LYS NZ :NH3+ -138:sc= -0.23 (180deg=-1.38!) USER MOD Single : A 14 TYR OH : rot -178:sc= 1.24 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.29 K(o=-1.3,f=-7.6!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 29 HIS : no HD1:sc= -6.85! C(o=-6.8!,f=-7.8!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.482 -26.436 7.801 1.00 0.00 N ATOM 2 CA GLY A 1 2.086 -26.936 6.498 1.00 0.00 C ATOM 3 C GLY A 1 1.614 -25.833 5.572 1.00 0.00 C ATOM 4 O GLY A 1 2.337 -25.423 4.665 1.00 0.00 O ATOM 0 H1 GLY A 1 2.796 -27.229 8.396 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.261 -25.756 7.690 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.673 -25.964 8.252 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.928 -27.455 6.040 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.289 -27.669 6.621 1.00 0.00 H new ATOM 8 N SER A 2 0.396 -25.352 5.800 1.00 0.00 N ATOM 9 CA SER A 2 -0.174 -24.292 4.976 1.00 0.00 C ATOM 10 C SER A 2 -1.107 -23.407 5.797 1.00 0.00 C ATOM 11 O SER A 2 -2.059 -23.890 6.409 1.00 0.00 O ATOM 12 CB SER A 2 -0.934 -24.892 3.791 1.00 0.00 C ATOM 13 OG SER A 2 -0.060 -25.166 2.710 1.00 0.00 O ATOM 0 H SER A 2 -0.215 -25.679 6.548 1.00 0.00 H new ATOM 0 HA SER A 2 0.644 -23.677 4.601 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.432 -25.810 4.102 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.713 -24.201 3.467 1.00 0.00 H new ATOM 0 HG SER A 2 0.852 -25.286 3.049 1.00 0.00 H new ATOM 19 N SER A 3 -0.825 -22.108 5.805 1.00 0.00 N ATOM 20 CA SER A 3 -1.635 -21.155 6.554 1.00 0.00 C ATOM 21 C SER A 3 -1.785 -19.847 5.783 1.00 0.00 C ATOM 22 O SER A 3 -0.835 -19.074 5.658 1.00 0.00 O ATOM 23 CB SER A 3 -1.008 -20.884 7.923 1.00 0.00 C ATOM 24 OG SER A 3 -1.128 -22.014 8.770 1.00 0.00 O ATOM 0 H SER A 3 -0.042 -21.692 5.301 1.00 0.00 H new ATOM 0 HA SER A 3 -2.625 -21.589 6.696 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.044 -20.627 7.800 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.494 -20.025 8.386 1.00 0.00 H new ATOM 0 HG SER A 3 -0.718 -21.817 9.638 1.00 0.00 H new ATOM 30 N GLY A 4 -2.987 -19.605 5.268 1.00 0.00 N ATOM 31 CA GLY A 4 -3.241 -18.390 4.516 1.00 0.00 C ATOM 32 C GLY A 4 -4.610 -17.806 4.802 1.00 0.00 C ATOM 33 O GLY A 4 -5.227 -18.122 5.819 1.00 0.00 O ATOM 0 H GLY A 4 -3.789 -20.229 5.358 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.477 -17.651 4.757 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.155 -18.602 3.450 1.00 0.00 H new ATOM 37 N SER A 5 -5.086 -16.951 3.903 1.00 0.00 N ATOM 38 CA SER A 5 -6.390 -16.317 4.067 1.00 0.00 C ATOM 39 C SER A 5 -7.273 -16.569 2.849 1.00 0.00 C ATOM 40 O SER A 5 -6.786 -16.939 1.780 1.00 0.00 O ATOM 41 CB SER A 5 -6.224 -14.812 4.288 1.00 0.00 C ATOM 42 OG SER A 5 -5.470 -14.548 5.458 1.00 0.00 O ATOM 0 H SER A 5 -4.589 -16.681 3.054 1.00 0.00 H new ATOM 0 HA SER A 5 -6.873 -16.755 4.941 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.729 -14.367 3.425 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.205 -14.343 4.370 1.00 0.00 H new ATOM 0 HG SER A 5 -5.377 -13.580 5.576 1.00 0.00 H new ATOM 48 N SER A 6 -8.576 -16.368 3.019 1.00 0.00 N ATOM 49 CA SER A 6 -9.529 -16.577 1.935 1.00 0.00 C ATOM 50 C SER A 6 -10.130 -15.251 1.477 1.00 0.00 C ATOM 51 O SER A 6 -11.101 -14.764 2.056 1.00 0.00 O ATOM 52 CB SER A 6 -10.642 -17.527 2.383 1.00 0.00 C ATOM 53 OG SER A 6 -11.295 -18.108 1.268 1.00 0.00 O ATOM 0 H SER A 6 -8.996 -16.061 3.896 1.00 0.00 H new ATOM 0 HA SER A 6 -8.996 -17.023 1.096 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.223 -18.312 3.013 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.366 -16.984 2.990 1.00 0.00 H new ATOM 0 HG SER A 6 -12.001 -18.712 1.580 1.00 0.00 H new ATOM 59 N GLY A 7 -9.546 -14.673 0.433 1.00 0.00 N ATOM 60 CA GLY A 7 -10.036 -13.409 -0.086 1.00 0.00 C ATOM 61 C GLY A 7 -9.417 -13.052 -1.423 1.00 0.00 C ATOM 62 O GLY A 7 -8.218 -12.783 -1.508 1.00 0.00 O ATOM 0 H GLY A 7 -8.742 -15.057 -0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.120 -13.459 -0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.823 -12.618 0.633 1.00 0.00 H new ATOM 66 N ARG A 8 -10.235 -13.051 -2.471 1.00 0.00 N ATOM 67 CA ARG A 8 -9.760 -12.728 -3.810 1.00 0.00 C ATOM 68 C ARG A 8 -9.653 -11.217 -3.999 1.00 0.00 C ATOM 69 O ARG A 8 -10.076 -10.678 -5.022 1.00 0.00 O ATOM 70 CB ARG A 8 -10.698 -13.319 -4.864 1.00 0.00 C ATOM 71 CG ARG A 8 -10.133 -13.278 -6.274 1.00 0.00 C ATOM 72 CD ARG A 8 -9.180 -14.435 -6.527 1.00 0.00 C ATOM 73 NE ARG A 8 -9.872 -15.721 -6.546 1.00 0.00 N ATOM 74 CZ ARG A 8 -9.367 -16.820 -7.095 1.00 0.00 C ATOM 75 NH1 ARG A 8 -8.171 -16.790 -7.666 1.00 0.00 N ATOM 76 NH2 ARG A 8 -10.058 -17.953 -7.072 1.00 0.00 N ATOM 0 H ARG A 8 -11.230 -13.270 -2.418 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.768 -13.164 -3.931 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.921 -14.353 -4.601 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.642 -12.775 -4.844 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.949 -13.314 -6.995 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.611 -12.334 -6.430 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.671 -14.283 -7.479 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.412 -14.448 -5.753 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.794 -15.778 -6.114 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.636 -15.922 -7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.785 -17.635 -8.087 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.978 -17.980 -6.632 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.669 -18.796 -7.494 1.00 0.00 H new ATOM 90 N ALA A 9 -9.085 -10.541 -3.006 1.00 0.00 N ATOM 91 CA ALA A 9 -8.921 -9.093 -3.064 1.00 0.00 C ATOM 92 C ALA A 9 -7.797 -8.705 -4.018 1.00 0.00 C ATOM 93 O ALA A 9 -7.143 -9.567 -4.605 1.00 0.00 O ATOM 94 CB ALA A 9 -8.652 -8.537 -1.674 1.00 0.00 C ATOM 0 H ALA A 9 -8.731 -10.972 -2.152 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.848 -8.662 -3.443 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.532 -7.455 -1.732 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.490 -8.774 -1.019 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.741 -8.983 -1.274 1.00 0.00 H new ATOM 100 N MET A 10 -7.578 -7.403 -4.169 1.00 0.00 N ATOM 101 CA MET A 10 -6.531 -6.902 -5.052 1.00 0.00 C ATOM 102 C MET A 10 -5.207 -6.769 -4.305 1.00 0.00 C ATOM 103 O MET A 10 -5.183 -6.641 -3.081 1.00 0.00 O ATOM 104 CB MET A 10 -6.936 -5.550 -5.641 1.00 0.00 C ATOM 105 CG MET A 10 -6.661 -4.376 -4.715 1.00 0.00 C ATOM 106 SD MET A 10 -5.013 -3.682 -4.943 1.00 0.00 S ATOM 107 CE MET A 10 -4.384 -3.746 -3.268 1.00 0.00 C ATOM 0 H MET A 10 -8.111 -6.676 -3.692 1.00 0.00 H new ATOM 0 HA MET A 10 -6.400 -7.619 -5.863 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.401 -5.396 -6.578 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.999 -5.571 -5.881 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.405 -3.599 -4.889 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.774 -4.700 -3.680 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.561 -3.039 -3.161 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.180 -3.485 -2.570 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.027 -4.753 -3.052 1.00 0.00 H new ATOM 117 N LYS A 11 -4.107 -6.800 -5.050 1.00 0.00 N ATOM 118 CA LYS A 11 -2.780 -6.682 -4.460 1.00 0.00 C ATOM 119 C LYS A 11 -2.129 -5.357 -4.844 1.00 0.00 C ATOM 120 O LYS A 11 -2.200 -4.930 -5.997 1.00 0.00 O ATOM 121 CB LYS A 11 -1.894 -7.846 -4.909 1.00 0.00 C ATOM 122 CG LYS A 11 -0.813 -8.210 -3.906 1.00 0.00 C ATOM 123 CD LYS A 11 0.118 -9.280 -4.452 1.00 0.00 C ATOM 124 CE LYS A 11 1.297 -8.667 -5.193 1.00 0.00 C ATOM 125 NZ LYS A 11 0.934 -8.274 -6.583 1.00 0.00 N ATOM 0 H LYS A 11 -4.109 -6.906 -6.064 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.888 -6.713 -3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.520 -8.720 -5.089 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.425 -7.589 -5.859 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.237 -7.320 -3.652 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.275 -8.564 -2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.484 -9.899 -3.632 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.435 -9.936 -5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.653 -7.792 -4.649 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.120 -9.381 -5.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.704 -8.538 -7.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.061 -8.763 -6.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.784 -7.246 -6.625 1.00 0.00 H new ATOM 139 N CYS A 12 -1.494 -4.710 -3.872 1.00 0.00 N ATOM 140 CA CYS A 12 -0.830 -3.434 -4.108 1.00 0.00 C ATOM 141 C CYS A 12 0.236 -3.568 -5.192 1.00 0.00 C ATOM 142 O CYS A 12 1.029 -4.510 -5.205 1.00 0.00 O ATOM 143 CB CYS A 12 -0.196 -2.918 -2.815 1.00 0.00 C ATOM 144 SG CYS A 12 0.544 -1.260 -2.959 1.00 0.00 S ATOM 0 H CYS A 12 -1.426 -5.049 -2.913 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.580 -2.720 -4.447 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.955 -2.898 -2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.573 -3.621 -2.495 1.00 0.00 H new ATOM 149 N PRO A 13 0.257 -2.604 -6.124 1.00 0.00 N ATOM 150 CA PRO A 13 1.220 -2.591 -7.228 1.00 0.00 C ATOM 151 C PRO A 13 2.641 -2.300 -6.755 1.00 0.00 C ATOM 152 O PRO A 13 3.601 -2.454 -7.510 1.00 0.00 O ATOM 153 CB PRO A 13 0.714 -1.460 -8.127 1.00 0.00 C ATOM 154 CG PRO A 13 -0.043 -0.560 -7.213 1.00 0.00 C ATOM 155 CD PRO A 13 -0.658 -1.451 -6.170 1.00 0.00 C ATOM 0 HA PRO A 13 1.279 -3.558 -7.728 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.541 -0.934 -8.605 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.076 -1.843 -8.924 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.617 0.177 -6.756 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.810 -0.008 -7.756 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.724 -0.952 -5.203 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.669 -1.751 -6.444 1.00 0.00 H new ATOM 163 N TYR A 14 2.767 -1.880 -5.501 1.00 0.00 N ATOM 164 CA TYR A 14 4.071 -1.566 -4.928 1.00 0.00 C ATOM 165 C TYR A 14 4.497 -2.635 -3.927 1.00 0.00 C ATOM 166 O TYR A 14 5.660 -3.038 -3.888 1.00 0.00 O ATOM 167 CB TYR A 14 4.035 -0.197 -4.246 1.00 0.00 C ATOM 168 CG TYR A 14 4.038 0.963 -5.216 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.850 1.457 -5.741 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.227 1.564 -5.607 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.848 2.517 -6.628 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.234 2.625 -6.492 1.00 0.00 C ATOM 173 CZ TYR A 14 4.042 3.097 -7.000 1.00 0.00 C ATOM 174 OH TYR A 14 4.045 4.153 -7.883 1.00 0.00 O ATOM 0 H TYR A 14 1.983 -1.749 -4.862 1.00 0.00 H new ATOM 0 HA TYR A 14 4.800 -1.542 -5.738 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.144 -0.135 -3.621 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.896 -0.108 -3.583 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.913 1.005 -5.451 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.163 1.196 -5.213 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.916 2.889 -7.027 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.168 3.082 -6.784 1.00 0.00 H new ATOM 0 HH TYR A 14 4.969 4.425 -8.064 1.00 0.00 H new ATOM 184 N CYS A 15 3.547 -3.091 -3.117 1.00 0.00 N ATOM 185 CA CYS A 15 3.821 -4.113 -2.115 1.00 0.00 C ATOM 186 C CYS A 15 2.916 -5.325 -2.313 1.00 0.00 C ATOM 187 O CYS A 15 2.143 -5.387 -3.269 1.00 0.00 O ATOM 188 CB CYS A 15 3.628 -3.542 -0.708 1.00 0.00 C ATOM 189 SG CYS A 15 1.891 -3.201 -0.277 1.00 0.00 S ATOM 0 H CYS A 15 2.580 -2.768 -3.136 1.00 0.00 H new ATOM 0 HA CYS A 15 4.857 -4.432 -2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.040 -4.244 0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.201 -2.619 -0.620 1.00 0.00 H new ATOM 194 N ASP A 16 3.018 -6.287 -1.402 1.00 0.00 N ATOM 195 CA ASP A 16 2.208 -7.498 -1.475 1.00 0.00 C ATOM 196 C ASP A 16 0.974 -7.381 -0.586 1.00 0.00 C ATOM 197 O ASP A 16 -0.043 -8.031 -0.829 1.00 0.00 O ATOM 198 CB ASP A 16 3.036 -8.716 -1.062 1.00 0.00 C ATOM 199 CG ASP A 16 3.171 -8.841 0.443 1.00 0.00 C ATOM 200 OD1 ASP A 16 3.557 -7.844 1.088 1.00 0.00 O ATOM 201 OD2 ASP A 16 2.891 -9.936 0.976 1.00 0.00 O ATOM 0 H ASP A 16 3.653 -6.252 -0.605 1.00 0.00 H new ATOM 0 HA ASP A 16 1.879 -7.624 -2.507 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.571 -9.619 -1.458 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.028 -8.646 -1.508 1.00 0.00 H new ATOM 206 N PHE A 17 1.071 -6.548 0.445 1.00 0.00 N ATOM 207 CA PHE A 17 -0.037 -6.347 1.372 1.00 0.00 C ATOM 208 C PHE A 17 -1.350 -6.160 0.617 1.00 0.00 C ATOM 209 O PHE A 17 -1.485 -5.248 -0.199 1.00 0.00 O ATOM 210 CB PHE A 17 0.230 -5.132 2.263 1.00 0.00 C ATOM 211 CG PHE A 17 1.359 -5.336 3.232 1.00 0.00 C ATOM 212 CD1 PHE A 17 1.160 -6.041 4.409 1.00 0.00 C ATOM 213 CD2 PHE A 17 2.618 -4.823 2.968 1.00 0.00 C ATOM 214 CE1 PHE A 17 2.197 -6.230 5.303 1.00 0.00 C ATOM 215 CE2 PHE A 17 3.659 -5.009 3.858 1.00 0.00 C ATOM 216 CZ PHE A 17 3.448 -5.714 5.027 1.00 0.00 C ATOM 0 H PHE A 17 1.905 -6.001 0.660 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.121 -7.236 1.997 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.454 -4.271 1.633 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.677 -4.893 2.819 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.184 -6.447 4.630 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.788 -4.271 2.056 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.029 -6.781 6.217 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.636 -4.604 3.640 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.260 -5.861 5.724 1.00 0.00 H new ATOM 226 N TYR A 18 -2.314 -7.030 0.896 1.00 0.00 N ATOM 227 CA TYR A 18 -3.616 -6.963 0.243 1.00 0.00 C ATOM 228 C TYR A 18 -4.540 -5.990 0.967 1.00 0.00 C ATOM 229 O TYR A 18 -4.312 -5.645 2.127 1.00 0.00 O ATOM 230 CB TYR A 18 -4.256 -8.351 0.193 1.00 0.00 C ATOM 231 CG TYR A 18 -3.628 -9.272 -0.829 1.00 0.00 C ATOM 232 CD1 TYR A 18 -2.291 -9.637 -0.734 1.00 0.00 C ATOM 233 CD2 TYR A 18 -4.371 -9.775 -1.890 1.00 0.00 C ATOM 234 CE1 TYR A 18 -1.712 -10.477 -1.665 1.00 0.00 C ATOM 235 CE2 TYR A 18 -3.801 -10.617 -2.825 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.471 -10.965 -2.709 1.00 0.00 C ATOM 237 OH TYR A 18 -1.899 -11.802 -3.639 1.00 0.00 O ATOM 0 H TYR A 18 -2.219 -7.790 1.570 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.466 -6.602 -0.775 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.182 -8.811 1.178 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.318 -8.244 -0.030 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.694 -9.257 0.082 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.412 -9.503 -1.985 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.671 -10.750 -1.576 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.393 -11.001 -3.642 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.570 -12.056 -4.307 1.00 0.00 H new ATOM 247 N PHE A 19 -5.586 -5.551 0.275 1.00 0.00 N ATOM 248 CA PHE A 19 -6.547 -4.617 0.851 1.00 0.00 C ATOM 249 C PHE A 19 -7.974 -5.124 0.670 1.00 0.00 C ATOM 250 O PHE A 19 -8.290 -5.779 -0.323 1.00 0.00 O ATOM 251 CB PHE A 19 -6.398 -3.237 0.206 1.00 0.00 C ATOM 252 CG PHE A 19 -5.300 -2.408 0.810 1.00 0.00 C ATOM 253 CD1 PHE A 19 -3.974 -2.787 0.674 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.595 -1.251 1.513 1.00 0.00 C ATOM 255 CE1 PHE A 19 -2.962 -2.026 1.228 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.586 -0.487 2.068 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.268 -0.875 1.927 1.00 0.00 C ATOM 0 H PHE A 19 -5.790 -5.827 -0.686 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.342 -4.536 1.918 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.204 -3.362 -0.859 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.341 -2.698 0.297 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.729 -3.687 0.129 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.624 -0.943 1.628 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.932 -2.331 1.114 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.828 0.414 2.612 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.479 -0.280 2.362 1.00 0.00 H new ATOM 267 N MET A 20 -8.832 -4.817 1.638 1.00 0.00 N ATOM 268 CA MET A 20 -10.227 -5.241 1.585 1.00 0.00 C ATOM 269 C MET A 20 -10.768 -5.153 0.162 1.00 0.00 C ATOM 270 O MET A 20 -11.011 -6.172 -0.485 1.00 0.00 O ATOM 271 CB MET A 20 -11.079 -4.382 2.522 1.00 0.00 C ATOM 272 CG MET A 20 -11.155 -4.923 3.940 1.00 0.00 C ATOM 273 SD MET A 20 -11.997 -6.515 4.032 1.00 0.00 S ATOM 274 CE MET A 20 -13.684 -6.027 3.682 1.00 0.00 C ATOM 0 H MET A 20 -8.586 -4.277 2.468 1.00 0.00 H new ATOM 0 HA MET A 20 -10.278 -6.280 1.910 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.670 -3.372 2.549 1.00 0.00 H new ATOM 0 HB3 MET A 20 -12.088 -4.307 2.116 1.00 0.00 H new ATOM 0 HG2 MET A 20 -10.146 -5.026 4.340 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.676 -4.204 4.572 1.00 0.00 H new ATOM 0 HE1 MET A 20 -14.357 -6.854 3.910 1.00 0.00 H new ATOM 0 HE2 MET A 20 -13.948 -5.165 4.295 1.00 0.00 H new ATOM 0 HE3 MET A 20 -13.776 -5.764 2.628 1.00 0.00 H new ATOM 284 N LYS A 21 -10.957 -3.929 -0.320 1.00 0.00 N ATOM 285 CA LYS A 21 -11.470 -3.707 -1.667 1.00 0.00 C ATOM 286 C LYS A 21 -10.790 -2.506 -2.316 1.00 0.00 C ATOM 287 O LYS A 21 -9.958 -1.843 -1.699 1.00 0.00 O ATOM 288 CB LYS A 21 -12.984 -3.490 -1.629 1.00 0.00 C ATOM 289 CG LYS A 21 -13.754 -4.675 -1.071 1.00 0.00 C ATOM 290 CD LYS A 21 -15.091 -4.246 -0.488 1.00 0.00 C ATOM 291 CE LYS A 21 -16.039 -5.426 -0.342 1.00 0.00 C ATOM 292 NZ LYS A 21 -15.760 -6.213 0.891 1.00 0.00 N ATOM 0 H LYS A 21 -10.762 -3.075 0.203 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.251 -4.593 -2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.201 -2.609 -1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.338 -3.280 -2.638 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.919 -5.408 -1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.160 -5.166 -0.300 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.933 -3.782 0.486 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.544 -3.491 -1.131 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -17.067 -5.065 -0.317 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.950 -6.074 -1.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.427 -7.008 0.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.787 -6.579 0.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.870 -5.602 1.725 1.00 0.00 H new ATOM 306 N ASN A 22 -11.151 -2.232 -3.565 1.00 0.00 N ATOM 307 CA ASN A 22 -10.576 -1.109 -4.298 1.00 0.00 C ATOM 308 C ASN A 22 -11.352 0.175 -4.023 1.00 0.00 C ATOM 309 O ASN A 22 -12.531 0.137 -3.674 1.00 0.00 O ATOM 310 CB ASN A 22 -10.570 -1.403 -5.800 1.00 0.00 C ATOM 311 CG ASN A 22 -9.851 -2.696 -6.133 1.00 0.00 C ATOM 312 OD1 ASN A 22 -9.716 -3.580 -5.287 1.00 0.00 O ATOM 313 ND2 ASN A 22 -9.384 -2.812 -7.371 1.00 0.00 N ATOM 0 H ASN A 22 -11.839 -2.771 -4.091 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.550 -0.972 -3.957 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -11.597 -1.458 -6.161 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -10.091 -0.578 -6.327 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.891 -3.659 -7.653 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.519 -2.054 -8.040 1.00 0.00 H new ATOM 320 N GLY A 23 -10.682 1.312 -4.185 1.00 0.00 N ATOM 321 CA GLY A 23 -11.324 2.592 -3.951 1.00 0.00 C ATOM 322 C GLY A 23 -10.352 3.648 -3.464 1.00 0.00 C ATOM 323 O GLY A 23 -9.185 3.655 -3.855 1.00 0.00 O ATOM 0 H GLY A 23 -9.706 1.369 -4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.794 2.933 -4.873 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.119 2.467 -3.215 1.00 0.00 H new ATOM 327 N SER A 24 -10.834 4.544 -2.608 1.00 0.00 N ATOM 328 CA SER A 24 -10.001 5.613 -2.071 1.00 0.00 C ATOM 329 C SER A 24 -8.942 5.054 -1.125 1.00 0.00 C ATOM 330 O SER A 24 -7.747 5.282 -1.308 1.00 0.00 O ATOM 331 CB SER A 24 -10.864 6.642 -1.338 1.00 0.00 C ATOM 332 OG SER A 24 -11.462 7.547 -2.250 1.00 0.00 O ATOM 0 H SER A 24 -11.797 4.550 -2.272 1.00 0.00 H new ATOM 0 HA SER A 24 -9.497 6.101 -2.905 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.639 6.131 -0.767 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.252 7.192 -0.623 1.00 0.00 H new ATOM 0 HG SER A 24 -12.010 8.194 -1.758 1.00 0.00 H new ATOM 338 N ASP A 25 -9.392 4.320 -0.112 1.00 0.00 N ATOM 339 CA ASP A 25 -8.485 3.727 0.863 1.00 0.00 C ATOM 340 C ASP A 25 -7.204 3.242 0.191 1.00 0.00 C ATOM 341 O ASP A 25 -6.104 3.663 0.550 1.00 0.00 O ATOM 342 CB ASP A 25 -9.168 2.564 1.585 1.00 0.00 C ATOM 343 CG ASP A 25 -10.458 2.982 2.264 1.00 0.00 C ATOM 344 OD1 ASP A 25 -10.506 4.106 2.807 1.00 0.00 O ATOM 345 OD2 ASP A 25 -11.419 2.185 2.252 1.00 0.00 O ATOM 0 H ASP A 25 -10.379 4.122 0.054 1.00 0.00 H new ATOM 0 HA ASP A 25 -8.223 4.494 1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.378 1.769 0.869 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.486 2.151 2.329 1.00 0.00 H new ATOM 350 N LEU A 26 -7.355 2.355 -0.786 1.00 0.00 N ATOM 351 CA LEU A 26 -6.210 1.811 -1.509 1.00 0.00 C ATOM 352 C LEU A 26 -5.444 2.918 -2.227 1.00 0.00 C ATOM 353 O LEU A 26 -4.228 3.037 -2.082 1.00 0.00 O ATOM 354 CB LEU A 26 -6.673 0.759 -2.519 1.00 0.00 C ATOM 355 CG LEU A 26 -5.617 0.272 -3.511 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.599 -0.618 -2.814 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.273 -0.470 -4.667 1.00 0.00 C ATOM 0 H LEU A 26 -8.258 1.997 -1.096 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.543 1.343 -0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.051 -0.103 -1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.511 1.169 -3.083 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.095 1.141 -3.912 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.855 -0.955 -3.536 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.106 -0.055 -2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.105 -1.482 -2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.506 -0.809 -5.363 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.821 -1.330 -4.283 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.962 0.198 -5.184 1.00 0.00 H new ATOM 369 N GLN A 27 -6.165 3.726 -2.998 1.00 0.00 N ATOM 370 CA GLN A 27 -5.552 4.824 -3.736 1.00 0.00 C ATOM 371 C GLN A 27 -4.523 5.551 -2.876 1.00 0.00 C ATOM 372 O GLN A 27 -3.386 5.762 -3.297 1.00 0.00 O ATOM 373 CB GLN A 27 -6.623 5.807 -4.212 1.00 0.00 C ATOM 374 CG GLN A 27 -7.284 5.401 -5.519 1.00 0.00 C ATOM 375 CD GLN A 27 -8.409 6.335 -5.919 1.00 0.00 C ATOM 376 OE1 GLN A 27 -8.444 7.495 -5.506 1.00 0.00 O ATOM 377 NE2 GLN A 27 -9.335 5.834 -6.728 1.00 0.00 N ATOM 0 H GLN A 27 -7.173 3.641 -3.128 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.042 4.405 -4.604 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.388 5.899 -3.441 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.172 6.792 -4.333 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.534 5.382 -6.310 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.674 4.388 -5.425 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.266 4.867 -7.045 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.116 6.416 -7.032 1.00 0.00 H new ATOM 386 N ARG A 28 -4.931 5.932 -1.670 1.00 0.00 N ATOM 387 CA ARG A 28 -4.045 6.637 -0.751 1.00 0.00 C ATOM 388 C ARG A 28 -2.834 5.779 -0.397 1.00 0.00 C ATOM 389 O ARG A 28 -1.693 6.233 -0.479 1.00 0.00 O ATOM 390 CB ARG A 28 -4.799 7.024 0.522 1.00 0.00 C ATOM 391 CG ARG A 28 -5.980 7.949 0.274 1.00 0.00 C ATOM 392 CD ARG A 28 -6.483 8.569 1.568 1.00 0.00 C ATOM 393 NE ARG A 28 -7.745 9.279 1.379 1.00 0.00 N ATOM 394 CZ ARG A 28 -8.599 9.535 2.365 1.00 0.00 C ATOM 395 NH1 ARG A 28 -8.326 9.141 3.601 1.00 0.00 N ATOM 396 NH2 ARG A 28 -9.727 10.187 2.114 1.00 0.00 N ATOM 0 H ARG A 28 -5.869 5.764 -1.306 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.695 7.542 -1.247 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.155 6.118 1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.107 7.509 1.211 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.687 8.738 -0.419 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.787 7.391 -0.201 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.615 7.788 2.317 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.733 9.259 1.955 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.984 9.596 0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.459 8.640 3.797 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.983 9.339 4.356 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.939 10.492 1.164 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.382 10.383 2.871 1.00 0.00 H new ATOM 410 N HIS A 29 -3.092 4.535 -0.003 1.00 0.00 N ATOM 411 CA HIS A 29 -2.023 3.613 0.364 1.00 0.00 C ATOM 412 C HIS A 29 -0.915 3.620 -0.686 1.00 0.00 C ATOM 413 O HIS A 29 0.266 3.720 -0.355 1.00 0.00 O ATOM 414 CB HIS A 29 -2.576 2.197 0.529 1.00 0.00 C ATOM 415 CG HIS A 29 -1.514 1.152 0.678 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.543 1.200 1.656 1.00 0.00 N ATOM 417 CD2 HIS A 29 -1.273 0.026 -0.034 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.249 0.149 1.539 1.00 0.00 C ATOM 419 NE2 HIS A 29 -0.173 -0.579 0.521 1.00 0.00 N ATOM 0 H HIS A 29 -4.031 4.143 0.070 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.602 3.943 1.314 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.226 2.170 1.403 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.194 1.954 -0.335 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.841 -0.330 -0.881 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.097 -0.076 2.169 1.00 0.00 H new ATOM 0 HE2 HIS A 29 0.250 -1.450 0.199 1.00 0.00 H new ATOM 427 N ILE A 30 -1.306 3.511 -1.951 1.00 0.00 N ATOM 428 CA ILE A 30 -0.346 3.505 -3.049 1.00 0.00 C ATOM 429 C ILE A 30 0.406 4.830 -3.129 1.00 0.00 C ATOM 430 O ILE A 30 1.631 4.868 -3.014 1.00 0.00 O ATOM 431 CB ILE A 30 -1.036 3.237 -4.399 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.681 1.850 -4.400 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.037 3.364 -5.539 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.502 1.566 -5.639 1.00 0.00 C ATOM 0 H ILE A 30 -2.280 3.426 -2.241 1.00 0.00 H new ATOM 0 HA ILE A 30 0.361 2.700 -2.846 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.819 3.981 -4.544 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.900 1.095 -4.311 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.319 1.754 -3.521 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.540 3.172 -6.487 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.380 4.371 -5.547 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.766 2.640 -5.401 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.929 0.565 -5.571 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.305 2.299 -5.719 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.864 1.629 -6.521 1.00 0.00 H new ATOM 446 N TRP A 31 -0.336 5.914 -3.325 1.00 0.00 N ATOM 447 CA TRP A 31 0.260 7.241 -3.418 1.00 0.00 C ATOM 448 C TRP A 31 1.342 7.427 -2.361 1.00 0.00 C ATOM 449 O TRP A 31 2.358 8.078 -2.606 1.00 0.00 O ATOM 450 CB TRP A 31 -0.815 8.318 -3.261 1.00 0.00 C ATOM 451 CG TRP A 31 -1.466 8.701 -4.555 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.861 8.815 -5.775 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.846 9.022 -4.758 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.782 9.188 -6.723 1.00 0.00 N ATOM 455 CE2 TRP A 31 -3.008 9.321 -6.126 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.962 9.085 -3.919 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -4.239 9.677 -6.669 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -5.183 9.439 -4.460 1.00 0.00 C ATOM 459 CH2 TRP A 31 -5.314 9.731 -5.824 1.00 0.00 C ATOM 0 H TRP A 31 -1.351 5.900 -3.423 1.00 0.00 H new ATOM 0 HA TRP A 31 0.719 7.337 -4.402 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.579 7.961 -2.570 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.368 9.205 -2.811 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.187 8.638 -5.966 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.585 9.341 -7.712 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.872 8.861 -2.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.342 9.903 -7.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.052 9.492 -3.820 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.282 10.004 -6.216 1.00 0.00 H new ATOM 470 N ALA A 32 1.119 6.852 -1.184 1.00 0.00 N ATOM 471 CA ALA A 32 2.077 6.953 -0.090 1.00 0.00 C ATOM 472 C ALA A 32 3.415 6.331 -0.473 1.00 0.00 C ATOM 473 O ALA A 32 4.467 6.955 -0.325 1.00 0.00 O ATOM 474 CB ALA A 32 1.522 6.288 1.161 1.00 0.00 C ATOM 0 H ALA A 32 0.283 6.311 -0.964 1.00 0.00 H new ATOM 0 HA ALA A 32 2.244 8.010 0.118 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.248 6.371 1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.595 6.780 1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.325 5.236 0.957 1.00 0.00 H new ATOM 480 N HIS A 33 3.370 5.097 -0.964 1.00 0.00 N ATOM 481 CA HIS A 33 4.580 4.390 -1.368 1.00 0.00 C ATOM 482 C HIS A 33 5.546 5.330 -2.083 1.00 0.00 C ATOM 483 O HIS A 33 6.756 5.269 -1.870 1.00 0.00 O ATOM 484 CB HIS A 33 4.228 3.213 -2.279 1.00 0.00 C ATOM 485 CG HIS A 33 3.877 1.963 -1.533 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.762 1.306 -0.705 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.727 1.249 -1.493 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.173 0.242 -0.189 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.937 0.185 -0.651 1.00 0.00 N ATOM 0 H HIS A 33 2.509 4.566 -1.092 1.00 0.00 H new ATOM 0 HA HIS A 33 5.067 4.012 -0.469 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.389 3.495 -2.915 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.072 3.009 -2.937 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.722 1.596 -0.520 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.814 1.475 -2.025 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.625 -0.462 0.494 1.00 0.00 H new ATOM 497 N GLU A 34 5.001 6.198 -2.930 1.00 0.00 N ATOM 498 CA GLU A 34 5.816 7.150 -3.676 1.00 0.00 C ATOM 499 C GLU A 34 6.326 8.262 -2.764 1.00 0.00 C ATOM 500 O GLU A 34 7.509 8.600 -2.781 1.00 0.00 O ATOM 501 CB GLU A 34 5.011 7.750 -4.830 1.00 0.00 C ATOM 502 CG GLU A 34 4.852 6.812 -6.015 1.00 0.00 C ATOM 503 CD GLU A 34 6.182 6.410 -6.623 1.00 0.00 C ATOM 504 OE1 GLU A 34 7.169 7.152 -6.432 1.00 0.00 O ATOM 505 OE2 GLU A 34 6.237 5.355 -7.288 1.00 0.00 O ATOM 0 H GLU A 34 4.000 6.262 -3.116 1.00 0.00 H new ATOM 0 HA GLU A 34 6.674 6.615 -4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.023 8.031 -4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.499 8.665 -5.165 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.317 5.917 -5.696 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.240 7.295 -6.776 1.00 0.00 H new ATOM 512 N GLY A 35 5.423 8.828 -1.970 1.00 0.00 N ATOM 513 CA GLY A 35 5.799 9.897 -1.063 1.00 0.00 C ATOM 514 C GLY A 35 4.772 11.012 -1.023 1.00 0.00 C ATOM 515 O GLY A 35 5.117 12.187 -1.142 1.00 0.00 O ATOM 0 H GLY A 35 4.438 8.566 -1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.928 9.490 -0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.763 10.306 -1.367 1.00 0.00 H new ATOM 519 N VAL A 36 3.506 10.643 -0.856 1.00 0.00 N ATOM 520 CA VAL A 36 2.426 11.620 -0.801 1.00 0.00 C ATOM 521 C VAL A 36 1.613 11.470 0.480 1.00 0.00 C ATOM 522 O VAL A 36 1.289 10.358 0.897 1.00 0.00 O ATOM 523 CB VAL A 36 1.484 11.484 -2.012 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.345 12.487 -1.918 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.257 11.662 -3.310 1.00 0.00 C ATOM 0 H VAL A 36 3.203 9.674 -0.756 1.00 0.00 H new ATOM 0 HA VAL A 36 2.890 12.606 -0.820 1.00 0.00 H new ATOM 0 HB VAL A 36 1.055 10.482 -2.006 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.310 12.376 -2.782 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.224 12.307 -1.006 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.751 13.498 -1.898 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.576 11.563 -4.155 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.716 12.651 -3.328 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.034 10.900 -3.378 1.00 0.00 H new ATOM 535 N LYS A 37 1.286 12.598 1.102 1.00 0.00 N ATOM 536 CA LYS A 37 0.509 12.594 2.336 1.00 0.00 C ATOM 537 C LYS A 37 -0.934 12.178 2.069 1.00 0.00 C ATOM 538 O LYS A 37 -1.743 12.185 2.996 1.00 0.00 O ATOM 539 CB LYS A 37 0.540 13.979 2.986 1.00 0.00 C ATOM 540 CG LYS A 37 1.919 14.395 3.467 1.00 0.00 C ATOM 541 CD LYS A 37 1.995 15.892 3.716 1.00 0.00 C ATOM 542 CE LYS A 37 3.405 16.325 4.089 1.00 0.00 C ATOM 543 NZ LYS A 37 3.547 17.807 4.095 1.00 0.00 N ATOM 0 H LYS A 37 1.547 13.527 0.771 1.00 0.00 H new ATOM 0 HA LYS A 37 0.957 11.870 3.016 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.177 14.716 2.269 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.149 13.990 3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.162 13.860 4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.665 14.110 2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.673 16.427 2.823 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.306 16.164 4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.657 15.932 5.074 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.116 15.895 3.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.522 18.061 4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.332 18.180 3.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.887 18.216 4.787 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.415 -0.951 -0.763 1.00 0.00 ZN