USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 266 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 72:sc= 0.52 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.639) USER MOD Single : A 13 SER OG : rot -40:sc= 0.721 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 170:sc= -0.016 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.063) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.426 K(o=-0.43,f=-3.1!) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= -0.0832 (180deg=-0.576) USER MOD Single : A 29 MET CE :methyl -168:sc=-0.00832 (180deg=-0.262) USER MOD Single : A 30 ASN : amide:sc= 0.204 X(o=0.2,f=0) USER MOD Single : A 33 SER OG : rot -51:sc= 0.783 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.0218 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.756 -22.094 -8.791 1.00 0.00 N ATOM 2 CA GLY A 1 0.012 -21.201 -7.922 1.00 0.00 C ATOM 3 C GLY A 1 -1.361 -20.867 -8.472 1.00 0.00 C ATOM 4 O GLY A 1 -1.480 -20.170 -9.480 1.00 0.00 O ATOM 0 H1 GLY A 1 1.687 -22.292 -8.371 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.231 -22.985 -8.905 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.884 -21.647 -9.721 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.096 -21.661 -6.940 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.578 -20.280 -7.782 1.00 0.00 H new ATOM 8 N SER A 2 -2.400 -21.367 -7.811 1.00 0.00 N ATOM 9 CA SER A 2 -3.771 -21.122 -8.243 1.00 0.00 C ATOM 10 C SER A 2 -4.614 -20.579 -7.093 1.00 0.00 C ATOM 11 O SER A 2 -5.397 -19.646 -7.270 1.00 0.00 O ATOM 12 CB SER A 2 -4.395 -22.410 -8.785 1.00 0.00 C ATOM 13 OG SER A 2 -3.626 -22.940 -9.850 1.00 0.00 O ATOM 0 H SER A 2 -2.318 -21.944 -6.974 1.00 0.00 H new ATOM 0 HA SER A 2 -3.748 -20.376 -9.037 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.470 -23.146 -7.985 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.409 -22.209 -9.129 1.00 0.00 H new ATOM 0 HG SER A 2 -4.045 -23.763 -10.178 1.00 0.00 H new ATOM 19 N SER A 3 -4.448 -21.171 -5.915 1.00 0.00 N ATOM 20 CA SER A 3 -5.196 -20.751 -4.736 1.00 0.00 C ATOM 21 C SER A 3 -4.549 -19.530 -4.089 1.00 0.00 C ATOM 22 O SER A 3 -4.428 -19.452 -2.867 1.00 0.00 O ATOM 23 CB SER A 3 -5.279 -21.895 -3.723 1.00 0.00 C ATOM 24 OG SER A 3 -4.044 -22.069 -3.049 1.00 0.00 O ATOM 0 H SER A 3 -3.802 -21.943 -5.751 1.00 0.00 H new ATOM 0 HA SER A 3 -6.204 -20.482 -5.053 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.066 -21.687 -2.998 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.552 -22.818 -4.234 1.00 0.00 H new ATOM 0 HG SER A 3 -3.906 -21.328 -2.423 1.00 0.00 H new ATOM 30 N GLY A 4 -4.136 -18.577 -4.920 1.00 0.00 N ATOM 31 CA GLY A 4 -3.506 -17.372 -4.412 1.00 0.00 C ATOM 32 C GLY A 4 -4.420 -16.582 -3.496 1.00 0.00 C ATOM 33 O GLY A 4 -4.046 -16.247 -2.373 1.00 0.00 O ATOM 0 H GLY A 4 -4.226 -18.618 -5.935 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.598 -17.640 -3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.204 -16.743 -5.249 1.00 0.00 H new ATOM 37 N SER A 5 -5.622 -16.282 -3.979 1.00 0.00 N ATOM 38 CA SER A 5 -6.591 -15.521 -3.198 1.00 0.00 C ATOM 39 C SER A 5 -6.608 -15.991 -1.747 1.00 0.00 C ATOM 40 O SER A 5 -6.578 -15.181 -0.820 1.00 0.00 O ATOM 41 CB SER A 5 -7.988 -15.657 -3.807 1.00 0.00 C ATOM 42 OG SER A 5 -8.028 -15.117 -5.116 1.00 0.00 O ATOM 0 H SER A 5 -5.948 -16.554 -4.906 1.00 0.00 H new ATOM 0 HA SER A 5 -6.294 -14.472 -3.218 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.275 -16.708 -3.835 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.715 -15.145 -3.176 1.00 0.00 H new ATOM 0 HG SER A 5 -8.931 -15.218 -5.484 1.00 0.00 H new ATOM 48 N SER A 6 -6.656 -17.306 -1.557 1.00 0.00 N ATOM 49 CA SER A 6 -6.681 -17.885 -0.220 1.00 0.00 C ATOM 50 C SER A 6 -5.817 -17.073 0.741 1.00 0.00 C ATOM 51 O SER A 6 -6.243 -16.739 1.846 1.00 0.00 O ATOM 52 CB SER A 6 -6.194 -19.335 -0.259 1.00 0.00 C ATOM 53 OG SER A 6 -5.963 -19.831 1.048 1.00 0.00 O ATOM 0 H SER A 6 -6.678 -17.990 -2.313 1.00 0.00 H new ATOM 0 HA SER A 6 -7.710 -17.864 0.138 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.934 -19.957 -0.762 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.276 -19.398 -0.843 1.00 0.00 H new ATOM 0 HG SER A 6 -5.654 -20.760 0.996 1.00 0.00 H new ATOM 59 N GLY A 7 -4.600 -16.757 0.309 1.00 0.00 N ATOM 60 CA GLY A 7 -3.694 -15.987 1.142 1.00 0.00 C ATOM 61 C GLY A 7 -4.162 -14.559 1.339 1.00 0.00 C ATOM 62 O GLY A 7 -4.959 -14.277 2.235 1.00 0.00 O ATOM 0 H GLY A 7 -4.225 -17.020 -0.602 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.597 -16.472 2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.703 -15.982 0.688 1.00 0.00 H new ATOM 66 N LYS A 8 -3.665 -13.654 0.503 1.00 0.00 N ATOM 67 CA LYS A 8 -4.036 -12.247 0.589 1.00 0.00 C ATOM 68 C LYS A 8 -4.170 -11.633 -0.801 1.00 0.00 C ATOM 69 O LYS A 8 -3.428 -11.964 -1.726 1.00 0.00 O ATOM 70 CB LYS A 8 -2.996 -11.473 1.402 1.00 0.00 C ATOM 71 CG LYS A 8 -2.834 -11.981 2.824 1.00 0.00 C ATOM 72 CD LYS A 8 -1.818 -13.108 2.901 1.00 0.00 C ATOM 73 CE LYS A 8 -0.396 -12.573 2.965 1.00 0.00 C ATOM 74 NZ LYS A 8 0.610 -13.638 2.698 1.00 0.00 N ATOM 0 H LYS A 8 -3.003 -13.870 -0.243 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.002 -12.182 1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.034 -11.530 0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.280 -10.421 1.431 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.520 -11.162 3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.796 -12.331 3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.018 -13.720 3.781 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.925 -13.756 2.031 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.277 -11.770 2.237 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.215 -12.141 3.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.567 -13.233 2.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.514 -14.392 3.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.453 -14.033 1.749 1.00 0.00 H new ATOM 88 N PRO A 9 -5.136 -10.716 -0.954 1.00 0.00 N ATOM 89 CA PRO A 9 -5.388 -10.035 -2.227 1.00 0.00 C ATOM 90 C PRO A 9 -4.273 -9.063 -2.596 1.00 0.00 C ATOM 91 O PRO A 9 -3.809 -9.038 -3.736 1.00 0.00 O ATOM 92 CB PRO A 9 -6.694 -9.279 -1.973 1.00 0.00 C ATOM 93 CG PRO A 9 -6.731 -9.071 -0.498 1.00 0.00 C ATOM 94 CD PRO A 9 -6.058 -10.272 0.106 1.00 0.00 C ATOM 0 HA PRO A 9 -5.440 -10.736 -3.060 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.712 -8.329 -2.507 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.556 -9.853 -2.314 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.214 -8.153 -0.220 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.757 -8.979 -0.142 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.524 -10.016 1.021 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.778 -11.049 0.364 1.00 0.00 H new ATOM 102 N PHE A 10 -3.845 -8.264 -1.624 1.00 0.00 N ATOM 103 CA PHE A 10 -2.784 -7.290 -1.846 1.00 0.00 C ATOM 104 C PHE A 10 -1.564 -7.608 -0.986 1.00 0.00 C ATOM 105 O PHE A 10 -1.624 -7.553 0.242 1.00 0.00 O ATOM 106 CB PHE A 10 -3.285 -5.878 -1.537 1.00 0.00 C ATOM 107 CG PHE A 10 -4.630 -5.575 -2.134 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.736 -5.107 -3.434 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.788 -5.757 -1.396 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.971 -4.828 -3.987 1.00 0.00 C ATOM 111 CE2 PHE A 10 -7.026 -5.480 -1.943 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.118 -5.014 -3.240 1.00 0.00 C ATOM 0 H PHE A 10 -4.217 -8.272 -0.674 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.491 -7.343 -2.895 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.339 -5.749 -0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.560 -5.154 -1.909 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.842 -4.959 -4.022 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.722 -6.120 -0.381 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.040 -4.465 -5.002 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.921 -5.628 -1.357 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.085 -4.796 -3.669 1.00 0.00 H new ATOM 122 N LYS A 11 -0.457 -7.942 -1.640 1.00 0.00 N ATOM 123 CA LYS A 11 0.778 -8.269 -0.938 1.00 0.00 C ATOM 124 C LYS A 11 1.916 -7.357 -1.386 1.00 0.00 C ATOM 125 O LYS A 11 2.439 -7.496 -2.492 1.00 0.00 O ATOM 126 CB LYS A 11 1.156 -9.731 -1.183 1.00 0.00 C ATOM 127 CG LYS A 11 2.086 -10.304 -0.127 1.00 0.00 C ATOM 128 CD LYS A 11 3.545 -10.074 -0.483 1.00 0.00 C ATOM 129 CE LYS A 11 4.469 -10.515 0.641 1.00 0.00 C ATOM 130 NZ LYS A 11 4.640 -11.994 0.671 1.00 0.00 N ATOM 0 H LYS A 11 -0.390 -7.993 -2.656 1.00 0.00 H new ATOM 0 HA LYS A 11 0.612 -8.117 0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.247 -10.331 -1.219 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.633 -9.816 -2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.869 -9.845 0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.901 -11.373 -0.020 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.789 -10.622 -1.393 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.707 -9.017 -0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.442 -10.039 0.519 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.067 -10.177 1.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.530 -12.231 1.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.843 -12.425 1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.666 -12.360 -0.302 1.00 0.00 H new ATOM 144 N CYS A 12 2.297 -6.424 -0.519 1.00 0.00 N ATOM 145 CA CYS A 12 3.373 -5.490 -0.824 1.00 0.00 C ATOM 146 C CYS A 12 4.496 -6.185 -1.589 1.00 0.00 C ATOM 147 O CYS A 12 5.016 -7.211 -1.153 1.00 0.00 O ATOM 148 CB CYS A 12 3.924 -4.875 0.465 1.00 0.00 C ATOM 149 SG CYS A 12 5.176 -3.580 0.195 1.00 0.00 S ATOM 0 H CYS A 12 1.876 -6.295 0.401 1.00 0.00 H new ATOM 0 HA CYS A 12 2.965 -4.698 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.097 -4.452 1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.361 -5.666 1.075 1.00 0.00 H new ATOM 154 N SER A 13 4.865 -5.616 -2.733 1.00 0.00 N ATOM 155 CA SER A 13 5.923 -6.182 -3.561 1.00 0.00 C ATOM 156 C SER A 13 7.298 -5.804 -3.019 1.00 0.00 C ATOM 157 O SER A 13 8.321 -6.047 -3.661 1.00 0.00 O ATOM 158 CB SER A 13 5.782 -5.700 -5.006 1.00 0.00 C ATOM 159 OG SER A 13 6.713 -6.350 -5.854 1.00 0.00 O ATOM 0 H SER A 13 4.447 -4.764 -3.107 1.00 0.00 H new ATOM 0 HA SER A 13 5.828 -7.268 -3.537 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.769 -5.891 -5.359 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.937 -4.622 -5.050 1.00 0.00 H new ATOM 0 HG SER A 13 7.575 -6.429 -5.394 1.00 0.00 H new ATOM 165 N LEU A 14 7.315 -5.208 -1.832 1.00 0.00 N ATOM 166 CA LEU A 14 8.564 -4.795 -1.201 1.00 0.00 C ATOM 167 C LEU A 14 8.880 -5.671 0.007 1.00 0.00 C ATOM 168 O LEU A 14 9.981 -6.209 0.126 1.00 0.00 O ATOM 169 CB LEU A 14 8.482 -3.328 -0.774 1.00 0.00 C ATOM 170 CG LEU A 14 7.782 -2.383 -1.751 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.500 -1.043 -1.087 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.622 -2.193 -3.005 1.00 0.00 C ATOM 0 H LEU A 14 6.478 -5.000 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 14 9.366 -4.911 -1.930 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.964 -3.278 0.184 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.495 -2.962 -0.608 1.00 0.00 H new ATOM 0 HG LEU A 14 6.831 -2.830 -2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.002 -0.383 -1.797 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.857 -1.195 -0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.439 -0.590 -0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.108 -1.517 -3.689 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.589 -1.769 -2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.772 -3.157 -3.492 1.00 0.00 H new ATOM 184 N CYS A 15 7.906 -5.812 0.899 1.00 0.00 N ATOM 185 CA CYS A 15 8.078 -6.625 2.097 1.00 0.00 C ATOM 186 C CYS A 15 6.985 -7.685 2.197 1.00 0.00 C ATOM 187 O CYS A 15 6.168 -7.835 1.290 1.00 0.00 O ATOM 188 CB CYS A 15 8.061 -5.741 3.346 1.00 0.00 C ATOM 189 SG CYS A 15 6.450 -4.959 3.682 1.00 0.00 S ATOM 0 H CYS A 15 6.989 -5.374 0.815 1.00 0.00 H new ATOM 0 HA CYS A 15 9.043 -7.128 2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.347 -6.343 4.208 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.815 -4.962 3.237 1.00 0.00 H new ATOM 194 N GLU A 16 6.979 -8.418 3.306 1.00 0.00 N ATOM 195 CA GLU A 16 5.987 -9.465 3.524 1.00 0.00 C ATOM 196 C GLU A 16 4.699 -8.882 4.098 1.00 0.00 C ATOM 197 O GLU A 16 3.938 -9.576 4.774 1.00 0.00 O ATOM 198 CB GLU A 16 6.541 -10.535 4.467 1.00 0.00 C ATOM 199 CG GLU A 16 5.847 -11.880 4.336 1.00 0.00 C ATOM 200 CD GLU A 16 4.635 -12.003 5.240 1.00 0.00 C ATOM 201 OE1 GLU A 16 4.675 -11.458 6.362 1.00 0.00 O ATOM 202 OE2 GLU A 16 3.648 -12.644 4.823 1.00 0.00 O ATOM 0 H GLU A 16 7.649 -8.306 4.067 1.00 0.00 H new ATOM 0 HA GLU A 16 5.761 -9.923 2.561 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.605 -10.664 4.271 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.446 -10.185 5.495 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.539 -12.026 3.301 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.555 -12.674 4.574 1.00 0.00 H new ATOM 209 N TYR A 17 4.461 -7.604 3.824 1.00 0.00 N ATOM 210 CA TYR A 17 3.267 -6.927 4.315 1.00 0.00 C ATOM 211 C TYR A 17 2.090 -7.141 3.367 1.00 0.00 C ATOM 212 O TYR A 17 2.161 -6.802 2.186 1.00 0.00 O ATOM 213 CB TYR A 17 3.536 -5.431 4.483 1.00 0.00 C ATOM 214 CG TYR A 17 2.347 -4.656 5.004 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.213 -4.475 4.221 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.357 -4.104 6.279 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.125 -3.767 4.693 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.273 -3.396 6.760 1.00 0.00 C ATOM 219 CZ TYR A 17 0.159 -3.230 5.963 1.00 0.00 C ATOM 220 OH TYR A 17 -0.923 -2.525 6.437 1.00 0.00 O ATOM 0 H TYR A 17 5.079 -7.016 3.265 1.00 0.00 H new ATOM 0 HA TYR A 17 3.011 -7.354 5.285 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.375 -5.296 5.166 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.837 -5.015 3.522 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.182 -4.895 3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.228 -4.231 6.905 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.748 -3.635 4.071 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.297 -2.975 7.754 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.738 -2.215 7.348 1.00 0.00 H new ATOM 230 N ALA A 18 1.009 -7.704 3.895 1.00 0.00 N ATOM 231 CA ALA A 18 -0.184 -7.961 3.098 1.00 0.00 C ATOM 232 C ALA A 18 -1.451 -7.679 3.899 1.00 0.00 C ATOM 233 O ALA A 18 -1.459 -7.783 5.126 1.00 0.00 O ATOM 234 CB ALA A 18 -0.185 -9.397 2.596 1.00 0.00 C ATOM 0 H ALA A 18 0.935 -7.991 4.871 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.169 -7.288 2.241 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.082 -9.574 2.002 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.698 -9.568 1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.172 -10.080 3.446 1.00 0.00 H new ATOM 240 N THR A 19 -2.522 -7.319 3.198 1.00 0.00 N ATOM 241 CA THR A 19 -3.793 -7.020 3.844 1.00 0.00 C ATOM 242 C THR A 19 -4.957 -7.197 2.875 1.00 0.00 C ATOM 243 O THR A 19 -4.788 -7.088 1.660 1.00 0.00 O ATOM 244 CB THR A 19 -3.817 -5.583 4.399 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.050 -5.344 5.086 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.648 -4.567 3.280 1.00 0.00 C ATOM 0 H THR A 19 -2.534 -7.228 2.182 1.00 0.00 H new ATOM 0 HA THR A 19 -3.901 -7.723 4.670 1.00 0.00 H new ATOM 0 HB THR A 19 -2.986 -5.472 5.096 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.995 -4.494 5.571 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.668 -3.560 3.697 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.695 -4.733 2.779 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.460 -4.679 2.561 1.00 0.00 H new ATOM 254 N ARG A 20 -6.138 -7.469 3.420 1.00 0.00 N ATOM 255 CA ARG A 20 -7.330 -7.662 2.603 1.00 0.00 C ATOM 256 C ARG A 20 -7.894 -6.322 2.139 1.00 0.00 C ATOM 257 O ARG A 20 -8.355 -6.190 1.005 1.00 0.00 O ATOM 258 CB ARG A 20 -8.395 -8.430 3.389 1.00 0.00 C ATOM 259 CG ARG A 20 -7.912 -9.771 3.917 1.00 0.00 C ATOM 260 CD ARG A 20 -7.878 -10.822 2.818 1.00 0.00 C ATOM 261 NE ARG A 20 -8.041 -12.173 3.348 1.00 0.00 N ATOM 262 CZ ARG A 20 -9.202 -12.663 3.769 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.296 -11.916 3.722 1.00 0.00 N ATOM 264 NH2 ARG A 20 -9.269 -13.902 4.238 1.00 0.00 N ATOM 0 H ARG A 20 -6.295 -7.561 4.424 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.047 -8.242 1.725 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.728 -7.818 4.227 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.262 -8.592 2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.916 -9.658 4.345 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.568 -10.105 4.721 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.669 -10.618 2.096 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.932 -10.755 2.281 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.218 -12.774 3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.248 -10.963 3.362 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.186 -12.294 4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.429 -14.479 4.276 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.161 -14.278 4.561 1.00 0.00 H new ATOM 278 N SER A 21 -7.853 -5.330 3.024 1.00 0.00 N ATOM 279 CA SER A 21 -8.363 -4.002 2.707 1.00 0.00 C ATOM 280 C SER A 21 -7.285 -3.149 2.045 1.00 0.00 C ATOM 281 O SER A 21 -6.346 -2.695 2.701 1.00 0.00 O ATOM 282 CB SER A 21 -8.869 -3.311 3.974 1.00 0.00 C ATOM 283 OG SER A 21 -9.942 -4.031 4.554 1.00 0.00 O ATOM 0 H SER A 21 -7.472 -5.422 3.966 1.00 0.00 H new ATOM 0 HA SER A 21 -9.192 -4.116 2.008 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.055 -3.223 4.694 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.194 -2.298 3.735 1.00 0.00 H new ATOM 0 HG SER A 21 -10.246 -3.569 5.363 1.00 0.00 H new ATOM 289 N LYS A 22 -7.425 -2.936 0.741 1.00 0.00 N ATOM 290 CA LYS A 22 -6.465 -2.137 -0.012 1.00 0.00 C ATOM 291 C LYS A 22 -6.097 -0.868 0.750 1.00 0.00 C ATOM 292 O LYS A 22 -4.920 -0.581 0.965 1.00 0.00 O ATOM 293 CB LYS A 22 -7.038 -1.774 -1.384 1.00 0.00 C ATOM 294 CG LYS A 22 -8.342 -0.998 -1.312 1.00 0.00 C ATOM 295 CD LYS A 22 -9.185 -1.210 -2.558 1.00 0.00 C ATOM 296 CE LYS A 22 -9.941 -2.529 -2.502 1.00 0.00 C ATOM 297 NZ LYS A 22 -11.096 -2.467 -1.565 1.00 0.00 N ATOM 0 H LYS A 22 -8.195 -3.306 0.183 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.562 -2.732 -0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.303 -1.183 -1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.200 -2.689 -1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.905 -1.311 -0.433 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.129 0.064 -1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.893 -0.388 -2.664 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.544 -1.194 -3.439 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.296 -2.787 -3.500 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.263 -3.323 -2.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.700 -3.302 -1.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.748 -2.450 -0.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.648 -1.606 -1.751 1.00 0.00 H new ATOM 311 N SER A 23 -7.112 -0.112 1.157 1.00 0.00 N ATOM 312 CA SER A 23 -6.895 1.128 1.893 1.00 0.00 C ATOM 313 C SER A 23 -5.771 0.965 2.912 1.00 0.00 C ATOM 314 O SER A 23 -4.864 1.792 2.989 1.00 0.00 O ATOM 315 CB SER A 23 -8.182 1.558 2.601 1.00 0.00 C ATOM 316 OG SER A 23 -8.202 2.959 2.814 1.00 0.00 O ATOM 0 H SER A 23 -8.093 -0.337 0.989 1.00 0.00 H new ATOM 0 HA SER A 23 -6.606 1.899 1.179 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.045 1.265 2.003 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.266 1.040 3.557 1.00 0.00 H new ATOM 0 HG SER A 23 -9.035 3.209 3.266 1.00 0.00 H new ATOM 322 N ASN A 24 -5.839 -0.109 3.693 1.00 0.00 N ATOM 323 CA ASN A 24 -4.829 -0.381 4.708 1.00 0.00 C ATOM 324 C ASN A 24 -3.429 -0.354 4.102 1.00 0.00 C ATOM 325 O ASN A 24 -2.587 0.457 4.491 1.00 0.00 O ATOM 326 CB ASN A 24 -5.087 -1.739 5.364 1.00 0.00 C ATOM 327 CG ASN A 24 -6.361 -1.750 6.187 1.00 0.00 C ATOM 328 OD1 ASN A 24 -7.305 -1.014 5.900 1.00 0.00 O ATOM 329 ND2 ASN A 24 -6.392 -2.588 7.217 1.00 0.00 N ATOM 0 H ASN A 24 -6.583 -0.805 3.642 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.893 0.399 5.467 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.149 -2.506 4.592 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.243 -1.997 6.003 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.222 -2.640 7.807 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.586 -3.180 7.418 1.00 0.00 H new ATOM 336 N LEU A 25 -3.186 -1.246 3.148 1.00 0.00 N ATOM 337 CA LEU A 25 -1.888 -1.326 2.487 1.00 0.00 C ATOM 338 C LEU A 25 -1.440 0.049 2.000 1.00 0.00 C ATOM 339 O LEU A 25 -0.313 0.473 2.256 1.00 0.00 O ATOM 340 CB LEU A 25 -1.951 -2.301 1.311 1.00 0.00 C ATOM 341 CG LEU A 25 -0.674 -2.435 0.480 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.510 -2.770 1.373 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.849 -3.493 -0.599 1.00 0.00 C ATOM 0 H LEU A 25 -3.871 -1.924 2.815 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.160 -1.689 3.212 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.215 -3.286 1.696 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.760 -1.990 0.650 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.476 -1.480 -0.006 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.410 -2.862 0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.648 -1.977 2.108 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.322 -3.712 1.888 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.069 -3.575 -1.181 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.071 -4.454 -0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.671 -3.210 -1.257 1.00 0.00 H new ATOM 355 N LYS A 26 -2.331 0.741 1.298 1.00 0.00 N ATOM 356 CA LYS A 26 -2.030 2.069 0.777 1.00 0.00 C ATOM 357 C LYS A 26 -1.300 2.910 1.819 1.00 0.00 C ATOM 358 O LYS A 26 -0.374 3.652 1.494 1.00 0.00 O ATOM 359 CB LYS A 26 -3.318 2.775 0.348 1.00 0.00 C ATOM 360 CG LYS A 26 -3.110 4.220 -0.069 1.00 0.00 C ATOM 361 CD LYS A 26 -3.238 5.166 1.113 1.00 0.00 C ATOM 362 CE LYS A 26 -4.681 5.599 1.326 1.00 0.00 C ATOM 363 NZ LYS A 26 -5.192 6.405 0.184 1.00 0.00 N ATOM 0 H LYS A 26 -3.268 0.404 1.077 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.380 1.953 -0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.764 2.227 -0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.032 2.742 1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.124 4.331 -0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.841 4.488 -0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.867 4.677 2.014 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.614 6.044 0.947 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.309 4.718 1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.753 6.183 2.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.954 7.031 0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.419 6.978 -0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.561 5.769 -0.552 1.00 0.00 H new ATOM 377 N ALA A 27 -1.723 2.787 3.073 1.00 0.00 N ATOM 378 CA ALA A 27 -1.107 3.533 4.164 1.00 0.00 C ATOM 379 C ALA A 27 0.265 2.965 4.512 1.00 0.00 C ATOM 380 O ALA A 27 1.193 3.708 4.833 1.00 0.00 O ATOM 381 CB ALA A 27 -2.011 3.523 5.387 1.00 0.00 C ATOM 0 H ALA A 27 -2.490 2.178 3.359 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.971 4.563 3.835 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.538 4.084 6.193 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.967 3.983 5.137 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.177 2.495 5.709 1.00 0.00 H new ATOM 387 N HIS A 28 0.386 1.643 4.447 1.00 0.00 N ATOM 388 CA HIS A 28 1.645 0.974 4.756 1.00 0.00 C ATOM 389 C HIS A 28 2.713 1.325 3.725 1.00 0.00 C ATOM 390 O HIS A 28 3.838 1.680 4.078 1.00 0.00 O ATOM 391 CB HIS A 28 1.444 -0.541 4.805 1.00 0.00 C ATOM 392 CG HIS A 28 2.676 -1.319 4.460 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.585 -1.747 5.404 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.146 -1.749 3.265 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.562 -2.405 4.806 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.320 -2.420 3.507 1.00 0.00 N ATOM 0 H HIS A 28 -0.372 1.014 4.183 1.00 0.00 H new ATOM 0 HA HIS A 28 1.981 1.319 5.734 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.114 -0.823 5.805 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.646 -0.816 4.116 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.514 -1.581 6.408 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.684 -1.593 2.301 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.414 -2.854 5.295 1.00 0.00 H new ATOM 404 N MET A 29 2.354 1.223 2.450 1.00 0.00 N ATOM 405 CA MET A 29 3.282 1.530 1.368 1.00 0.00 C ATOM 406 C MET A 29 4.019 2.838 1.638 1.00 0.00 C ATOM 407 O MET A 29 5.212 2.957 1.364 1.00 0.00 O ATOM 408 CB MET A 29 2.536 1.617 0.035 1.00 0.00 C ATOM 409 CG MET A 29 1.873 0.312 -0.376 1.00 0.00 C ATOM 410 SD MET A 29 3.034 -1.065 -0.445 1.00 0.00 S ATOM 411 CE MET A 29 4.079 -0.559 -1.809 1.00 0.00 C ATOM 0 H MET A 29 1.427 0.930 2.141 1.00 0.00 H new ATOM 0 HA MET A 29 4.015 0.725 1.313 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.776 2.395 0.103 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.235 1.921 -0.744 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.077 0.076 0.330 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.406 0.438 -1.353 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.709 -1.395 -2.114 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.457 -0.248 -2.648 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.708 0.274 -1.496 1.00 0.00 H new ATOM 421 N ASN A 30 3.298 3.817 2.175 1.00 0.00 N ATOM 422 CA ASN A 30 3.883 5.117 2.481 1.00 0.00 C ATOM 423 C ASN A 30 5.128 4.963 3.350 1.00 0.00 C ATOM 424 O ASN A 30 6.115 5.677 3.172 1.00 0.00 O ATOM 425 CB ASN A 30 2.860 6.007 3.190 1.00 0.00 C ATOM 426 CG ASN A 30 2.038 6.831 2.218 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.131 8.058 2.194 1.00 0.00 O ATOM 428 ND2 ASN A 30 1.227 6.157 1.410 1.00 0.00 N ATOM 0 H ASN A 30 2.308 3.735 2.407 1.00 0.00 H new ATOM 0 HA ASN A 30 4.173 5.586 1.541 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.194 5.385 3.788 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.378 6.674 3.879 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.649 6.657 0.735 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.182 5.139 1.465 1.00 0.00 H new ATOM 435 N ARG A 31 5.073 4.026 4.291 1.00 0.00 N ATOM 436 CA ARG A 31 6.195 3.777 5.188 1.00 0.00 C ATOM 437 C ARG A 31 7.476 3.519 4.399 1.00 0.00 C ATOM 438 O ARG A 31 8.580 3.661 4.924 1.00 0.00 O ATOM 439 CB ARG A 31 5.895 2.585 6.098 1.00 0.00 C ATOM 440 CG ARG A 31 4.676 2.786 6.984 1.00 0.00 C ATOM 441 CD ARG A 31 4.245 1.485 7.642 1.00 0.00 C ATOM 442 NE ARG A 31 3.494 1.718 8.873 1.00 0.00 N ATOM 443 CZ ARG A 31 4.065 1.998 10.040 1.00 0.00 C ATOM 444 NH1 ARG A 31 5.385 2.081 10.133 1.00 0.00 N ATOM 445 NH2 ARG A 31 3.315 2.197 11.116 1.00 0.00 N ATOM 0 H ARG A 31 4.263 3.427 4.452 1.00 0.00 H new ATOM 0 HA ARG A 31 6.340 4.666 5.802 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.744 1.698 5.483 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.763 2.392 6.728 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.901 3.526 7.752 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.854 3.184 6.389 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.632 0.912 6.946 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.125 0.881 7.863 1.00 0.00 H new ATOM 0 HE ARG A 31 2.476 1.663 8.835 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.965 1.930 9.308 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.821 2.296 11.030 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.299 2.135 11.048 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.754 2.412 12.011 1.00 0.00 H new ATOM 459 N HIS A 32 7.319 3.138 3.135 1.00 0.00 N ATOM 460 CA HIS A 32 8.462 2.860 2.273 1.00 0.00 C ATOM 461 C HIS A 32 8.922 4.125 1.555 1.00 0.00 C ATOM 462 O HIS A 32 9.509 4.059 0.475 1.00 0.00 O ATOM 463 CB HIS A 32 8.106 1.780 1.251 1.00 0.00 C ATOM 464 CG HIS A 32 7.886 0.429 1.859 1.00 0.00 C ATOM 465 ND1 HIS A 32 8.875 -0.272 2.515 1.00 0.00 N ATOM 466 CD2 HIS A 32 6.779 -0.349 1.909 1.00 0.00 C ATOM 467 CE1 HIS A 32 8.388 -1.423 2.941 1.00 0.00 C ATOM 468 NE2 HIS A 32 7.117 -1.494 2.586 1.00 0.00 N ATOM 0 H HIS A 32 6.412 3.015 2.685 1.00 0.00 H new ATOM 0 HA HIS A 32 9.279 2.502 2.899 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.205 2.080 0.717 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.906 1.712 0.514 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.834 0.049 2.650 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.811 -0.113 1.494 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.935 -2.178 3.487 1.00 0.00 H new ATOM 476 N SER A 33 8.652 5.276 2.163 1.00 0.00 N ATOM 477 CA SER A 33 9.034 6.557 1.579 1.00 0.00 C ATOM 478 C SER A 33 10.079 7.257 2.442 1.00 0.00 C ATOM 479 O SER A 33 9.994 8.460 2.688 1.00 0.00 O ATOM 480 CB SER A 33 7.805 7.454 1.418 1.00 0.00 C ATOM 481 OG SER A 33 8.152 8.690 0.817 1.00 0.00 O ATOM 0 H SER A 33 8.170 5.348 3.059 1.00 0.00 H new ATOM 0 HA SER A 33 9.467 6.367 0.597 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.058 6.946 0.808 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.352 7.634 2.393 1.00 0.00 H new ATOM 0 HG SER A 33 8.909 9.086 1.297 1.00 0.00 H new ATOM 487 N THR A 34 11.067 6.494 2.900 1.00 0.00 N ATOM 488 CA THR A 34 12.129 7.038 3.737 1.00 0.00 C ATOM 489 C THR A 34 13.217 6.001 3.988 1.00 0.00 C ATOM 490 O THR A 34 12.978 4.799 3.881 1.00 0.00 O ATOM 491 CB THR A 34 11.582 7.530 5.090 1.00 0.00 C ATOM 492 OG1 THR A 34 12.617 8.190 5.827 1.00 0.00 O ATOM 493 CG2 THR A 34 11.033 6.369 5.906 1.00 0.00 C ATOM 0 H THR A 34 11.153 5.497 2.705 1.00 0.00 H new ATOM 0 HA THR A 34 12.555 7.884 3.197 1.00 0.00 H new ATOM 0 HB THR A 34 10.772 8.232 4.895 1.00 0.00 H new ATOM 0 HG1 THR A 34 12.260 8.501 6.685 1.00 0.00 H new ATOM 0 HG21 THR A 34 10.652 6.741 6.857 1.00 0.00 H new ATOM 0 HG22 THR A 34 10.225 5.887 5.355 1.00 0.00 H new ATOM 0 HG23 THR A 34 11.828 5.646 6.091 1.00 0.00 H new ATOM 501 N GLU A 35 14.413 6.474 4.324 1.00 0.00 N ATOM 502 CA GLU A 35 15.538 5.586 4.590 1.00 0.00 C ATOM 503 C GLU A 35 15.222 4.639 5.744 1.00 0.00 C ATOM 504 O GLU A 35 15.035 5.068 6.883 1.00 0.00 O ATOM 505 CB GLU A 35 16.793 6.399 4.914 1.00 0.00 C ATOM 506 CG GLU A 35 18.082 5.602 4.799 1.00 0.00 C ATOM 507 CD GLU A 35 18.279 5.006 3.419 1.00 0.00 C ATOM 508 OE1 GLU A 35 17.653 5.508 2.461 1.00 0.00 O ATOM 509 OE2 GLU A 35 19.059 4.039 3.297 1.00 0.00 O ATOM 0 H GLU A 35 14.627 7.467 4.418 1.00 0.00 H new ATOM 0 HA GLU A 35 15.719 4.993 3.694 1.00 0.00 H new ATOM 0 HB2 GLU A 35 16.844 7.255 4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 35 16.709 6.793 5.927 1.00 0.00 H new ATOM 0 HG2 GLU A 35 18.927 6.249 5.035 1.00 0.00 H new ATOM 0 HG3 GLU A 35 18.077 4.802 5.539 1.00 0.00 H new ATOM 516 N LYS A 36 15.162 3.346 5.441 1.00 0.00 N ATOM 517 CA LYS A 36 14.869 2.336 6.450 1.00 0.00 C ATOM 518 C LYS A 36 15.743 2.532 7.686 1.00 0.00 C ATOM 519 O LYS A 36 15.437 1.965 8.734 1.00 0.00 O ATOM 520 CB LYS A 36 15.087 0.934 5.876 1.00 0.00 C ATOM 521 CG LYS A 36 13.998 0.496 4.912 1.00 0.00 C ATOM 522 CD LYS A 36 12.695 0.203 5.638 1.00 0.00 C ATOM 523 CE LYS A 36 12.745 -1.137 6.355 1.00 0.00 C ATOM 524 NZ LYS A 36 11.417 -1.521 6.908 1.00 0.00 N ATOM 0 H LYS A 36 15.313 2.973 4.504 1.00 0.00 H new ATOM 0 HA LYS A 36 13.825 2.444 6.744 1.00 0.00 H new ATOM 0 HB2 LYS A 36 16.048 0.906 5.362 1.00 0.00 H new ATOM 0 HB3 LYS A 36 15.143 0.219 6.697 1.00 0.00 H new ATOM 0 HG2 LYS A 36 13.834 1.276 4.168 1.00 0.00 H new ATOM 0 HG3 LYS A 36 14.324 -0.394 4.374 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.493 0.995 6.359 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.871 0.204 4.924 1.00 0.00 H new ATOM 0 HE2 LYS A 36 13.086 -1.907 5.663 1.00 0.00 H new ATOM 0 HE3 LYS A 36 13.475 -1.089 7.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.494 -2.440 7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.102 -0.800 7.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.726 -1.592 6.134 1.00 0.00 H new TER 538 LYS A 36 HETATM 539 ZN ZN A 181 5.897 -3.140 2.413 1.00 0.00 ZN