USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 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 41:sc= 1.12 USER MOD Single : A 5 SER OG : rot -56:sc= 0.0313 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 83:sc= -0.128 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.01 K(o=-2,f=-4.9!) USER MOD Single : A 30 THR OG1 : rot 90:sc= 1.15 USER MOD Single : A 32 GLN : amide:sc= -1.11 K(o=-1.1,f=-4.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 159:sc= -0.0419 (180deg=-0.296) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc=-0.00866 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.833 12.626 -4.113 1.00 0.00 N ATOM 2 CA GLY A 1 -14.170 11.656 -4.965 1.00 0.00 C ATOM 3 C GLY A 1 -12.839 11.201 -4.398 1.00 0.00 C ATOM 4 O GLY A 1 -11.811 11.839 -4.623 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.737 12.905 -4.544 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.010 12.204 -3.179 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.227 13.465 -4.005 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.819 10.791 -5.099 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.012 12.092 -5.952 1.00 0.00 H new ATOM 8 N SER A 2 -12.859 10.096 -3.660 1.00 0.00 N ATOM 9 CA SER A 2 -11.645 9.560 -3.055 1.00 0.00 C ATOM 10 C SER A 2 -11.186 8.301 -3.784 1.00 0.00 C ATOM 11 O SER A 2 -10.052 8.223 -4.258 1.00 0.00 O ATOM 12 CB SER A 2 -11.882 9.249 -1.576 1.00 0.00 C ATOM 13 OG SER A 2 -10.667 8.926 -0.922 1.00 0.00 O ATOM 0 H SER A 2 -13.702 9.555 -3.467 1.00 0.00 H new ATOM 0 HA SER A 2 -10.862 10.314 -3.139 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.343 10.109 -1.090 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.581 8.418 -1.483 1.00 0.00 H new ATOM 0 HG SER A 2 -10.845 8.733 0.022 1.00 0.00 H new ATOM 19 N SER A 3 -12.074 7.316 -3.868 1.00 0.00 N ATOM 20 CA SER A 3 -11.760 6.058 -4.536 1.00 0.00 C ATOM 21 C SER A 3 -12.326 6.038 -5.952 1.00 0.00 C ATOM 22 O SER A 3 -13.513 5.786 -6.156 1.00 0.00 O ATOM 23 CB SER A 3 -12.317 4.879 -3.736 1.00 0.00 C ATOM 24 OG SER A 3 -13.733 4.918 -3.688 1.00 0.00 O ATOM 0 H SER A 3 -13.017 7.364 -3.482 1.00 0.00 H new ATOM 0 HA SER A 3 -10.675 5.968 -4.596 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.991 3.942 -4.188 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.915 4.901 -2.723 1.00 0.00 H new ATOM 0 HG SER A 3 -14.083 5.177 -4.566 1.00 0.00 H new ATOM 30 N GLY A 4 -11.466 6.306 -6.930 1.00 0.00 N ATOM 31 CA GLY A 4 -11.897 6.315 -8.316 1.00 0.00 C ATOM 32 C GLY A 4 -10.997 5.484 -9.208 1.00 0.00 C ATOM 33 O GLY A 4 -10.450 4.469 -8.777 1.00 0.00 O ATOM 0 H GLY A 4 -10.478 6.517 -6.787 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.917 5.935 -8.379 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.917 7.342 -8.681 1.00 0.00 H new ATOM 37 N SER A 5 -10.844 5.913 -10.457 1.00 0.00 N ATOM 38 CA SER A 5 -10.008 5.198 -11.414 1.00 0.00 C ATOM 39 C SER A 5 -8.610 5.805 -11.474 1.00 0.00 C ATOM 40 O SER A 5 -8.048 5.993 -12.553 1.00 0.00 O ATOM 41 CB SER A 5 -10.649 5.227 -12.803 1.00 0.00 C ATOM 42 OG SER A 5 -10.112 4.211 -13.633 1.00 0.00 O ATOM 0 H SER A 5 -11.288 6.752 -10.830 1.00 0.00 H new ATOM 0 HA SER A 5 -9.922 4.163 -11.082 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.727 5.095 -12.712 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.485 6.202 -13.263 1.00 0.00 H new ATOM 0 HG SER A 5 -9.138 4.310 -13.683 1.00 0.00 H new ATOM 48 N SER A 6 -8.053 6.109 -10.306 1.00 0.00 N ATOM 49 CA SER A 6 -6.721 6.698 -10.224 1.00 0.00 C ATOM 50 C SER A 6 -5.707 5.679 -9.714 1.00 0.00 C ATOM 51 O SER A 6 -4.849 5.998 -8.892 1.00 0.00 O ATOM 52 CB SER A 6 -6.738 7.922 -9.306 1.00 0.00 C ATOM 53 OG SER A 6 -7.527 8.962 -9.857 1.00 0.00 O ATOM 0 H SER A 6 -8.503 5.957 -9.403 1.00 0.00 H new ATOM 0 HA SER A 6 -6.425 7.008 -11.226 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.131 7.642 -8.329 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.720 8.278 -9.150 1.00 0.00 H new ATOM 0 HG SER A 6 -7.523 9.732 -9.251 1.00 0.00 H new ATOM 59 N GLY A 7 -5.812 4.449 -10.209 1.00 0.00 N ATOM 60 CA GLY A 7 -4.899 3.401 -9.793 1.00 0.00 C ATOM 61 C GLY A 7 -5.527 2.024 -9.863 1.00 0.00 C ATOM 62 O GLY A 7 -5.625 1.325 -8.854 1.00 0.00 O ATOM 0 H GLY A 7 -6.513 4.160 -10.891 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.011 3.425 -10.425 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.569 3.595 -8.772 1.00 0.00 H new ATOM 66 N THR A 8 -5.955 1.630 -11.059 1.00 0.00 N ATOM 67 CA THR A 8 -6.580 0.328 -11.256 1.00 0.00 C ATOM 68 C THR A 8 -5.563 -0.798 -11.106 1.00 0.00 C ATOM 69 O THR A 8 -4.399 -0.649 -11.475 1.00 0.00 O ATOM 70 CB THR A 8 -7.240 0.227 -12.644 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.956 -1.008 -12.757 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.197 0.316 -13.748 1.00 0.00 C ATOM 0 H THR A 8 -5.880 2.194 -11.905 1.00 0.00 H new ATOM 0 HA THR A 8 -7.347 0.226 -10.488 1.00 0.00 H new ATOM 0 HB THR A 8 -7.933 1.061 -12.753 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.374 -1.064 -13.642 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.687 0.242 -14.719 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.673 1.269 -13.678 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.482 -0.500 -13.640 1.00 0.00 H new ATOM 80 N GLY A 9 -6.011 -1.925 -10.563 1.00 0.00 N ATOM 81 CA GLY A 9 -5.127 -3.061 -10.374 1.00 0.00 C ATOM 82 C GLY A 9 -5.855 -4.280 -9.843 1.00 0.00 C ATOM 83 O GLY A 9 -6.762 -4.160 -9.021 1.00 0.00 O ATOM 0 H GLY A 9 -6.971 -2.072 -10.250 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.652 -3.310 -11.323 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.331 -2.787 -9.682 1.00 0.00 H new ATOM 87 N GLU A 10 -5.457 -5.457 -10.316 1.00 0.00 N ATOM 88 CA GLU A 10 -6.080 -6.703 -9.885 1.00 0.00 C ATOM 89 C GLU A 10 -5.141 -7.496 -8.980 1.00 0.00 C ATOM 90 O GLU A 10 -5.061 -8.721 -9.070 1.00 0.00 O ATOM 91 CB GLU A 10 -6.473 -7.549 -11.098 1.00 0.00 C ATOM 92 CG GLU A 10 -7.826 -7.181 -11.684 1.00 0.00 C ATOM 93 CD GLU A 10 -8.211 -8.061 -12.857 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.326 -8.369 -13.683 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.397 -8.440 -12.951 1.00 0.00 O ATOM 0 H GLU A 10 -4.707 -5.574 -10.997 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.978 -6.454 -9.319 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.711 -7.439 -11.869 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.485 -8.600 -10.809 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.588 -7.261 -10.909 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.808 -6.140 -12.006 1.00 0.00 H new ATOM 102 N LYS A 11 -4.431 -6.788 -8.109 1.00 0.00 N ATOM 103 CA LYS A 11 -3.497 -7.423 -7.186 1.00 0.00 C ATOM 104 C LYS A 11 -4.170 -7.719 -5.849 1.00 0.00 C ATOM 105 O LYS A 11 -5.113 -7.043 -5.439 1.00 0.00 O ATOM 106 CB LYS A 11 -2.275 -6.528 -6.968 1.00 0.00 C ATOM 107 CG LYS A 11 -1.574 -6.131 -8.255 1.00 0.00 C ATOM 108 CD LYS A 11 -1.177 -7.349 -9.072 1.00 0.00 C ATOM 109 CE LYS A 11 -0.116 -8.176 -8.362 1.00 0.00 C ATOM 110 NZ LYS A 11 0.353 -9.314 -9.200 1.00 0.00 N ATOM 0 H LYS A 11 -4.484 -5.773 -8.022 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.174 -8.366 -7.627 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.585 -5.626 -6.440 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.566 -7.047 -6.323 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.231 -5.493 -8.846 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.686 -5.544 -8.021 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.056 -7.966 -9.258 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.801 -7.029 -10.044 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.731 -7.539 -8.108 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.520 -8.558 -7.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.075 -9.853 -8.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.450 -9.936 -9.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.762 -8.949 -10.084 1.00 0.00 H new ATOM 124 N PRO A 12 -3.673 -8.752 -5.152 1.00 0.00 N ATOM 125 CA PRO A 12 -4.210 -9.159 -3.850 1.00 0.00 C ATOM 126 C PRO A 12 -3.904 -8.144 -2.754 1.00 0.00 C ATOM 127 O PRO A 12 -4.519 -8.163 -1.687 1.00 0.00 O ATOM 128 CB PRO A 12 -3.494 -10.482 -3.569 1.00 0.00 C ATOM 129 CG PRO A 12 -2.227 -10.400 -4.348 1.00 0.00 C ATOM 130 CD PRO A 12 -2.549 -9.601 -5.580 1.00 0.00 C ATOM 0 HA PRO A 12 -5.297 -9.242 -3.865 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.297 -10.607 -2.504 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.098 -11.333 -3.883 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.441 -9.919 -3.765 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.866 -11.394 -4.611 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.697 -9.005 -5.906 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.827 -10.244 -6.415 1.00 0.00 H new ATOM 138 N TYR A 13 -2.950 -7.259 -3.023 1.00 0.00 N ATOM 139 CA TYR A 13 -2.561 -6.238 -2.058 1.00 0.00 C ATOM 140 C TYR A 13 -2.723 -4.840 -2.649 1.00 0.00 C ATOM 141 O TYR A 13 -2.267 -4.567 -3.759 1.00 0.00 O ATOM 142 CB TYR A 13 -1.113 -6.451 -1.614 1.00 0.00 C ATOM 143 CG TYR A 13 -0.820 -7.864 -1.162 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.124 -8.278 0.130 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.239 -8.785 -2.025 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.857 -9.567 0.548 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.030 -10.076 -1.616 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.281 -10.463 -0.329 1.00 0.00 C ATOM 149 OH TYR A 13 -0.014 -11.748 0.083 1.00 0.00 O ATOM 0 H TYR A 13 -2.432 -7.228 -3.901 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.216 -6.325 -1.191 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.448 -6.197 -2.439 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.887 -5.763 -0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.577 -7.580 0.818 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.006 -8.486 -3.033 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.098 -9.872 1.556 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.482 -10.779 -2.300 1.00 0.00 H new ATOM 0 HH TYR A 13 0.390 -12.251 -0.655 1.00 0.00 H new ATOM 159 N ARG A 14 -3.375 -3.959 -1.897 1.00 0.00 N ATOM 160 CA ARG A 14 -3.598 -2.590 -2.345 1.00 0.00 C ATOM 161 C ARG A 14 -3.515 -1.615 -1.175 1.00 0.00 C ATOM 162 O ARG A 14 -3.790 -1.976 -0.031 1.00 0.00 O ATOM 163 CB ARG A 14 -4.963 -2.470 -3.027 1.00 0.00 C ATOM 164 CG ARG A 14 -5.428 -1.035 -3.210 1.00 0.00 C ATOM 165 CD ARG A 14 -6.199 -0.540 -1.996 1.00 0.00 C ATOM 166 NE ARG A 14 -7.629 -0.810 -2.109 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.447 -0.890 -1.065 1.00 0.00 C ATOM 168 NH1 ARG A 14 -7.977 -0.721 0.164 1.00 0.00 N ATOM 169 NH2 ARG A 14 -9.737 -1.140 -1.248 1.00 0.00 N ATOM 0 H ARG A 14 -3.758 -4.169 -0.975 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.817 -2.337 -3.062 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.916 -2.955 -4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.703 -3.010 -2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.566 -0.391 -3.382 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.059 -0.966 -4.096 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.809 -1.020 -1.098 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.041 0.532 -1.878 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.022 -0.945 -3.041 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.986 -0.529 0.309 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.607 -0.783 0.964 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.102 -1.271 -2.191 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.364 -1.201 -0.445 1.00 0.00 H new ATOM 183 N CYS A 15 -3.133 -0.377 -1.470 1.00 0.00 N ATOM 184 CA CYS A 15 -3.011 0.651 -0.443 1.00 0.00 C ATOM 185 C CYS A 15 -4.312 1.438 -0.305 1.00 0.00 C ATOM 186 O CYS A 15 -4.694 2.188 -1.203 1.00 0.00 O ATOM 187 CB CYS A 15 -1.860 1.602 -0.778 1.00 0.00 C ATOM 188 SG CYS A 15 -1.327 2.644 0.618 1.00 0.00 S ATOM 0 H CYS A 15 -2.903 -0.061 -2.412 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.802 0.158 0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.009 1.017 -1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.163 2.246 -1.603 1.00 0.00 H new ATOM 193 N ALA A 16 -4.986 1.261 0.826 1.00 0.00 N ATOM 194 CA ALA A 16 -6.242 1.956 1.084 1.00 0.00 C ATOM 195 C ALA A 16 -6.016 3.455 1.249 1.00 0.00 C ATOM 196 O ALA A 16 -6.951 4.247 1.144 1.00 0.00 O ATOM 197 CB ALA A 16 -6.918 1.383 2.320 1.00 0.00 C ATOM 0 H ALA A 16 -4.684 0.642 1.579 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.895 1.806 0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.854 1.911 2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.123 0.324 2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.262 1.503 3.182 1.00 0.00 H new ATOM 203 N GLU A 17 -4.769 3.836 1.509 1.00 0.00 N ATOM 204 CA GLU A 17 -4.422 5.241 1.690 1.00 0.00 C ATOM 205 C GLU A 17 -4.497 5.995 0.366 1.00 0.00 C ATOM 206 O GLU A 17 -5.251 6.959 0.229 1.00 0.00 O ATOM 207 CB GLU A 17 -3.018 5.370 2.285 1.00 0.00 C ATOM 208 CG GLU A 17 -2.915 4.868 3.715 1.00 0.00 C ATOM 209 CD GLU A 17 -3.410 5.883 4.727 1.00 0.00 C ATOM 210 OE1 GLU A 17 -4.411 6.571 4.434 1.00 0.00 O ATOM 211 OE2 GLU A 17 -2.798 5.989 5.810 1.00 0.00 O ATOM 0 H GLU A 17 -3.983 3.192 1.599 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.143 5.681 2.380 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.316 4.815 1.662 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.714 6.416 2.253 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.492 3.949 3.816 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.877 4.618 3.934 1.00 0.00 H new ATOM 218 N CYS A 18 -3.709 5.549 -0.607 1.00 0.00 N ATOM 219 CA CYS A 18 -3.684 6.181 -1.921 1.00 0.00 C ATOM 220 C CYS A 18 -4.524 5.391 -2.921 1.00 0.00 C ATOM 221 O CYS A 18 -5.345 5.957 -3.641 1.00 0.00 O ATOM 222 CB CYS A 18 -2.244 6.296 -2.427 1.00 0.00 C ATOM 223 SG CYS A 18 -1.298 4.742 -2.338 1.00 0.00 S ATOM 0 H CYS A 18 -3.079 4.752 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.110 7.180 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.260 6.640 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.726 7.058 -1.845 1.00 0.00 H new ATOM 228 N GLY A 19 -4.312 4.079 -2.958 1.00 0.00 N ATOM 229 CA GLY A 19 -5.056 3.233 -3.872 1.00 0.00 C ATOM 230 C GLY A 19 -4.173 2.607 -4.933 1.00 0.00 C ATOM 231 O GLY A 19 -4.551 2.535 -6.103 1.00 0.00 O ATOM 0 H GLY A 19 -3.638 3.587 -2.371 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.555 2.445 -3.308 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.836 3.822 -4.354 1.00 0.00 H new ATOM 235 N LYS A 20 -2.992 2.155 -4.526 1.00 0.00 N ATOM 236 CA LYS A 20 -2.051 1.532 -5.449 1.00 0.00 C ATOM 237 C LYS A 20 -2.099 0.012 -5.332 1.00 0.00 C ATOM 238 O LYS A 20 -2.581 -0.528 -4.337 1.00 0.00 O ATOM 239 CB LYS A 20 -0.630 2.031 -5.175 1.00 0.00 C ATOM 240 CG LYS A 20 0.370 1.636 -6.248 1.00 0.00 C ATOM 241 CD LYS A 20 1.716 2.307 -6.029 1.00 0.00 C ATOM 242 CE LYS A 20 2.809 1.646 -6.854 1.00 0.00 C ATOM 243 NZ LYS A 20 4.143 2.258 -6.600 1.00 0.00 N ATOM 0 H LYS A 20 -2.663 2.209 -3.562 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.338 1.810 -6.463 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.646 3.117 -5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.295 1.638 -4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.498 0.553 -6.247 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.019 1.910 -7.228 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.645 3.362 -6.295 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.979 2.262 -4.972 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.847 0.582 -6.620 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.566 1.731 -7.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.861 1.780 -7.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.114 3.268 -6.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.387 2.154 -5.594 1.00 0.00 H new ATOM 257 N ALA A 21 -1.595 -0.672 -6.354 1.00 0.00 N ATOM 258 CA ALA A 21 -1.578 -2.129 -6.364 1.00 0.00 C ATOM 259 C ALA A 21 -0.200 -2.664 -5.987 1.00 0.00 C ATOM 260 O ALA A 21 0.822 -2.062 -6.316 1.00 0.00 O ATOM 261 CB ALA A 21 -1.993 -2.653 -7.731 1.00 0.00 C ATOM 0 H ALA A 21 -1.193 -0.240 -7.186 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.293 -2.481 -5.620 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.976 -3.743 -7.724 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.001 -2.308 -7.962 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.300 -2.284 -8.488 1.00 0.00 H new ATOM 267 N PHE A 22 -0.181 -3.798 -5.293 1.00 0.00 N ATOM 268 CA PHE A 22 1.072 -4.413 -4.870 1.00 0.00 C ATOM 269 C PHE A 22 1.019 -5.928 -5.043 1.00 0.00 C ATOM 270 O PHE A 22 -0.021 -6.553 -4.834 1.00 0.00 O ATOM 271 CB PHE A 22 1.367 -4.065 -3.409 1.00 0.00 C ATOM 272 CG PHE A 22 1.631 -2.604 -3.182 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.581 -1.710 -3.047 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.928 -2.125 -3.104 1.00 0.00 C ATOM 275 CE1 PHE A 22 0.821 -0.365 -2.839 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.174 -0.780 -2.896 1.00 0.00 C ATOM 277 CZ PHE A 22 2.119 0.100 -2.762 1.00 0.00 C ATOM 0 H PHE A 22 -1.018 -4.309 -5.012 1.00 0.00 H new ATOM 0 HA PHE A 22 1.872 -4.021 -5.499 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.522 -4.373 -2.793 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.232 -4.638 -3.075 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.436 -2.068 -3.105 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.757 -2.810 -3.207 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.006 0.322 -2.737 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.190 -0.419 -2.838 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.308 1.150 -2.597 1.00 0.00 H new ATOM 287 N THR A 23 2.150 -6.513 -5.427 1.00 0.00 N ATOM 288 CA THR A 23 2.233 -7.954 -5.630 1.00 0.00 C ATOM 289 C THR A 23 2.226 -8.698 -4.300 1.00 0.00 C ATOM 290 O THR A 23 1.502 -9.680 -4.131 1.00 0.00 O ATOM 291 CB THR A 23 3.503 -8.338 -6.413 1.00 0.00 C ATOM 292 OG1 THR A 23 4.656 -8.200 -5.575 1.00 0.00 O ATOM 293 CG2 THR A 23 3.661 -7.465 -7.649 1.00 0.00 C ATOM 0 H THR A 23 3.020 -6.011 -5.603 1.00 0.00 H new ATOM 0 HA THR A 23 1.356 -8.243 -6.209 1.00 0.00 H new ATOM 0 HB THR A 23 3.407 -9.376 -6.730 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.758 -9.004 -5.024 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.564 -7.754 -8.186 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.796 -7.594 -8.299 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.736 -6.420 -7.349 1.00 0.00 H new ATOM 301 N ASP A 24 3.035 -8.226 -3.358 1.00 0.00 N ATOM 302 CA ASP A 24 3.120 -8.846 -2.041 1.00 0.00 C ATOM 303 C ASP A 24 3.019 -7.797 -0.939 1.00 0.00 C ATOM 304 O ASP A 24 2.945 -6.599 -1.213 1.00 0.00 O ATOM 305 CB ASP A 24 4.430 -9.624 -1.904 1.00 0.00 C ATOM 306 CG ASP A 24 5.636 -8.806 -2.324 1.00 0.00 C ATOM 307 OD1 ASP A 24 5.911 -8.736 -3.541 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.303 -8.235 -1.437 1.00 0.00 O ATOM 0 H ASP A 24 3.642 -7.415 -3.482 1.00 0.00 H new ATOM 0 HA ASP A 24 2.284 -9.537 -1.937 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.553 -9.943 -0.869 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.378 -10.527 -2.512 1.00 0.00 H new ATOM 313 N ARG A 25 3.017 -8.255 0.309 1.00 0.00 N ATOM 314 CA ARG A 25 2.922 -7.356 1.453 1.00 0.00 C ATOM 315 C ARG A 25 4.192 -6.520 1.594 1.00 0.00 C ATOM 316 O ARG A 25 4.145 -5.291 1.559 1.00 0.00 O ATOM 317 CB ARG A 25 2.678 -8.152 2.736 1.00 0.00 C ATOM 318 CG ARG A 25 1.206 -8.363 3.050 1.00 0.00 C ATOM 319 CD ARG A 25 1.012 -9.428 4.118 1.00 0.00 C ATOM 320 NE ARG A 25 0.937 -10.770 3.545 1.00 0.00 N ATOM 321 CZ ARG A 25 1.232 -11.875 4.221 1.00 0.00 C ATOM 322 NH1 ARG A 25 1.619 -11.798 5.487 1.00 0.00 N ATOM 323 NH2 ARG A 25 1.140 -13.060 3.631 1.00 0.00 N ATOM 0 H ARG A 25 3.080 -9.243 0.553 1.00 0.00 H new ATOM 0 HA ARG A 25 2.081 -6.683 1.286 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.165 -9.123 2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.148 -7.633 3.571 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.766 -7.424 3.387 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.677 -8.655 2.143 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.837 -9.383 4.829 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.099 -9.220 4.676 1.00 0.00 H new ATOM 0 HE ARG A 25 0.642 -10.864 2.573 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.691 -10.889 5.944 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.845 -12.648 6.004 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.843 -13.123 2.657 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.367 -13.908 4.151 1.00 0.00 H new ATOM 337 N SER A 26 5.324 -7.197 1.754 1.00 0.00 N ATOM 338 CA SER A 26 6.606 -6.518 1.904 1.00 0.00 C ATOM 339 C SER A 26 6.646 -5.242 1.069 1.00 0.00 C ATOM 340 O SER A 26 6.981 -4.169 1.570 1.00 0.00 O ATOM 341 CB SER A 26 7.751 -7.446 1.494 1.00 0.00 C ATOM 342 OG SER A 26 8.969 -6.732 1.378 1.00 0.00 O ATOM 0 H SER A 26 5.380 -8.215 1.783 1.00 0.00 H new ATOM 0 HA SER A 26 6.725 -6.249 2.953 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.861 -8.241 2.231 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.514 -7.923 0.543 1.00 0.00 H new ATOM 0 HG SER A 26 9.685 -7.348 1.117 1.00 0.00 H new ATOM 348 N ASN A 27 6.302 -5.368 -0.209 1.00 0.00 N ATOM 349 CA ASN A 27 6.299 -4.225 -1.115 1.00 0.00 C ATOM 350 C ASN A 27 5.312 -3.161 -0.646 1.00 0.00 C ATOM 351 O ASN A 27 5.629 -1.971 -0.624 1.00 0.00 O ATOM 352 CB ASN A 27 5.944 -4.675 -2.534 1.00 0.00 C ATOM 353 CG ASN A 27 7.092 -5.395 -3.216 1.00 0.00 C ATOM 354 OD1 ASN A 27 7.035 -6.604 -3.439 1.00 0.00 O ATOM 355 ND2 ASN A 27 8.141 -4.652 -3.551 1.00 0.00 N ATOM 0 H ASN A 27 6.022 -6.249 -0.640 1.00 0.00 H new ATOM 0 HA ASN A 27 7.299 -3.792 -1.117 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.076 -5.334 -2.497 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.660 -3.806 -3.127 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.943 -5.081 -4.013 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.144 -3.653 -3.346 1.00 0.00 H new ATOM 362 N LEU A 28 4.115 -3.596 -0.269 1.00 0.00 N ATOM 363 CA LEU A 28 3.081 -2.681 0.201 1.00 0.00 C ATOM 364 C LEU A 28 3.503 -2.005 1.502 1.00 0.00 C ATOM 365 O LEU A 28 3.604 -0.780 1.573 1.00 0.00 O ATOM 366 CB LEU A 28 1.764 -3.432 0.407 1.00 0.00 C ATOM 367 CG LEU A 28 0.650 -2.652 1.107 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.171 -1.504 0.231 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.507 -3.576 1.459 1.00 0.00 C ATOM 0 H LEU A 28 3.836 -4.577 -0.280 1.00 0.00 H new ATOM 0 HA LEU A 28 2.939 -1.911 -0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.397 -3.756 -0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.969 -4.333 0.986 1.00 0.00 H new ATOM 0 HG LEU A 28 1.049 -2.234 2.031 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.622 -0.960 0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.003 -0.829 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.212 -1.899 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.291 -3.005 1.956 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.906 -4.023 0.548 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.154 -4.364 2.125 1.00 0.00 H new ATOM 381 N PHE A 29 3.750 -2.812 2.529 1.00 0.00 N ATOM 382 CA PHE A 29 4.163 -2.291 3.827 1.00 0.00 C ATOM 383 C PHE A 29 5.282 -1.266 3.672 1.00 0.00 C ATOM 384 O PHE A 29 5.297 -0.237 4.348 1.00 0.00 O ATOM 385 CB PHE A 29 4.624 -3.434 4.735 1.00 0.00 C ATOM 386 CG PHE A 29 3.506 -4.079 5.502 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.626 -4.945 4.873 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.335 -3.820 6.852 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.595 -5.539 5.577 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.306 -4.412 7.561 1.00 0.00 C ATOM 391 CZ PHE A 29 1.436 -5.273 6.923 1.00 0.00 C ATOM 0 H PHE A 29 3.671 -3.828 2.488 1.00 0.00 H new ATOM 0 HA PHE A 29 3.304 -1.797 4.282 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.122 -4.191 4.129 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.364 -3.052 5.439 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.747 -5.158 3.821 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.013 -3.148 7.357 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.914 -6.211 5.075 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.183 -4.201 8.613 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.633 -5.738 7.475 1.00 0.00 H new ATOM 401 N THR A 30 6.221 -1.555 2.775 1.00 0.00 N ATOM 402 CA THR A 30 7.346 -0.661 2.531 1.00 0.00 C ATOM 403 C THR A 30 6.872 0.683 1.990 1.00 0.00 C ATOM 404 O THR A 30 7.389 1.734 2.372 1.00 0.00 O ATOM 405 CB THR A 30 8.347 -1.278 1.536 1.00 0.00 C ATOM 406 OG1 THR A 30 8.828 -2.530 2.038 1.00 0.00 O ATOM 407 CG2 THR A 30 9.519 -0.338 1.296 1.00 0.00 C ATOM 0 H THR A 30 6.224 -2.401 2.206 1.00 0.00 H new ATOM 0 HA THR A 30 7.844 -0.509 3.489 1.00 0.00 H new ATOM 0 HB THR A 30 7.832 -1.441 0.589 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.246 -3.254 1.724 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.213 -0.795 0.590 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.152 0.604 0.887 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.032 -0.149 2.239 1.00 0.00 H new ATOM 415 N HIS A 31 5.886 0.644 1.100 1.00 0.00 N ATOM 416 CA HIS A 31 5.341 1.860 0.508 1.00 0.00 C ATOM 417 C HIS A 31 4.510 2.635 1.526 1.00 0.00 C ATOM 418 O HIS A 31 4.731 3.826 1.743 1.00 0.00 O ATOM 419 CB HIS A 31 4.487 1.520 -0.713 1.00 0.00 C ATOM 420 CG HIS A 31 3.460 2.562 -1.035 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.681 3.583 -1.936 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.200 2.737 -0.573 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.602 4.341 -2.012 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.689 3.849 -1.195 1.00 0.00 N ATOM 0 H HIS A 31 5.448 -0.217 0.773 1.00 0.00 H new ATOM 0 HA HIS A 31 6.175 2.487 0.194 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.139 1.385 -1.576 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.985 0.568 -0.541 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.543 3.730 -2.461 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.691 2.117 0.150 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.486 5.215 -2.636 1.00 0.00 H new ATOM 432 N GLN A 32 3.553 1.950 2.145 1.00 0.00 N ATOM 433 CA GLN A 32 2.688 2.576 3.138 1.00 0.00 C ATOM 434 C GLN A 32 3.463 3.589 3.974 1.00 0.00 C ATOM 435 O GLN A 32 2.900 4.573 4.456 1.00 0.00 O ATOM 436 CB GLN A 32 2.069 1.513 4.048 1.00 0.00 C ATOM 437 CG GLN A 32 1.009 0.667 3.362 1.00 0.00 C ATOM 438 CD GLN A 32 0.479 -0.440 4.252 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.083 -1.508 4.361 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.655 -0.191 4.895 1.00 0.00 N ATOM 0 H GLN A 32 3.358 0.963 1.977 1.00 0.00 H new ATOM 0 HA GLN A 32 1.892 3.101 2.610 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.859 0.860 4.419 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.626 2.002 4.915 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.182 1.307 3.054 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.429 0.230 2.456 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.122 0.708 4.776 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.059 -0.898 5.509 1.00 0.00 H new ATOM 449 N LYS A 33 4.757 3.343 4.143 1.00 0.00 N ATOM 450 CA LYS A 33 5.611 4.233 4.921 1.00 0.00 C ATOM 451 C LYS A 33 5.387 5.688 4.520 1.00 0.00 C ATOM 452 O LYS A 33 5.201 6.555 5.374 1.00 0.00 O ATOM 453 CB LYS A 33 7.083 3.860 4.727 1.00 0.00 C ATOM 454 CG LYS A 33 7.469 2.547 5.384 1.00 0.00 C ATOM 455 CD LYS A 33 8.976 2.421 5.535 1.00 0.00 C ATOM 456 CE LYS A 33 9.401 0.968 5.681 1.00 0.00 C ATOM 457 NZ LYS A 33 8.973 0.393 6.986 1.00 0.00 N ATOM 0 H LYS A 33 5.238 2.534 3.751 1.00 0.00 H new ATOM 0 HA LYS A 33 5.350 4.119 5.973 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.296 3.799 3.660 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.707 4.657 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.997 2.477 6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.091 1.716 4.788 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.468 2.860 4.667 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.304 2.987 6.407 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.973 0.381 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.485 0.896 5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.282 -0.598 7.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.401 0.937 7.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.937 0.438 7.062 1.00 0.00 H new ATOM 471 N ILE A 34 5.405 5.947 3.217 1.00 0.00 N ATOM 472 CA ILE A 34 5.202 7.297 2.704 1.00 0.00 C ATOM 473 C ILE A 34 4.039 7.984 3.412 1.00 0.00 C ATOM 474 O ILE A 34 4.000 9.211 3.518 1.00 0.00 O ATOM 475 CB ILE A 34 4.932 7.288 1.188 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.578 6.639 0.893 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.047 6.557 0.456 1.00 0.00 C ATOM 478 CD1 ILE A 34 2.975 7.072 -0.426 1.00 0.00 C ATOM 0 H ILE A 34 5.558 5.241 2.497 1.00 0.00 H new ATOM 0 HA ILE A 34 6.121 7.850 2.898 1.00 0.00 H new ATOM 0 HB ILE A 34 4.905 8.318 0.832 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.696 5.555 0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.884 6.882 1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.842 6.559 -0.615 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.996 7.059 0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.103 5.529 0.813 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.017 6.573 -0.569 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.825 8.152 -0.420 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.649 6.804 -1.240 1.00 0.00 H new ATOM 490 N HIS A 35 3.094 7.186 3.898 1.00 0.00 N ATOM 491 CA HIS A 35 1.931 7.717 4.600 1.00 0.00 C ATOM 492 C HIS A 35 2.220 7.876 6.089 1.00 0.00 C ATOM 493 O HIS A 35 2.152 8.979 6.632 1.00 0.00 O ATOM 494 CB HIS A 35 0.724 6.800 4.397 1.00 0.00 C ATOM 495 CG HIS A 35 0.303 6.672 2.965 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.598 7.526 2.366 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.667 5.782 2.012 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.771 7.167 1.107 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.015 6.111 0.867 1.00 0.00 N ATOM 0 H HIS A 35 3.111 6.169 3.819 1.00 0.00 H new ATOM 0 HA HIS A 35 1.705 8.700 4.186 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.960 5.810 4.787 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.114 7.181 4.981 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.059 8.312 2.824 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.364 4.966 2.130 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.420 7.654 0.395 1.00 0.00 H new ATOM 507 N THR A 36 2.542 6.765 6.746 1.00 0.00 N ATOM 508 CA THR A 36 2.839 6.780 8.173 1.00 0.00 C ATOM 509 C THR A 36 4.291 7.167 8.428 1.00 0.00 C ATOM 510 O THR A 36 5.209 6.406 8.124 1.00 0.00 O ATOM 511 CB THR A 36 2.563 5.409 8.819 1.00 0.00 C ATOM 512 OG1 THR A 36 2.847 5.462 10.221 1.00 0.00 O ATOM 513 CG2 THR A 36 3.407 4.325 8.166 1.00 0.00 C ATOM 0 H THR A 36 2.604 5.844 6.312 1.00 0.00 H new ATOM 0 HA THR A 36 2.183 7.524 8.625 1.00 0.00 H new ATOM 0 HB THR A 36 1.511 5.167 8.671 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.668 4.587 10.624 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.196 3.366 8.638 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.167 4.268 7.104 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.464 4.564 8.287 1.00 0.00 H new ATOM 521 N GLY A 37 4.493 8.356 8.989 1.00 0.00 N ATOM 522 CA GLY A 37 5.837 8.822 9.276 1.00 0.00 C ATOM 523 C GLY A 37 6.007 10.304 9.004 1.00 0.00 C ATOM 524 O GLY A 37 6.493 11.045 9.856 1.00 0.00 O ATOM 0 H GLY A 37 3.750 9.004 9.250 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.074 8.618 10.320 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.550 8.261 8.672 1.00 0.00 H new ATOM 528 N GLU A 38 5.606 10.735 7.811 1.00 0.00 N ATOM 529 CA GLU A 38 5.720 12.137 7.429 1.00 0.00 C ATOM 530 C GLU A 38 5.069 13.040 8.473 1.00 0.00 C ATOM 531 O GLU A 38 4.524 12.564 9.470 1.00 0.00 O ATOM 532 CB GLU A 38 5.073 12.370 6.062 1.00 0.00 C ATOM 533 CG GLU A 38 3.564 12.188 6.064 1.00 0.00 C ATOM 534 CD GLU A 38 2.992 12.044 4.667 1.00 0.00 C ATOM 535 OE1 GLU A 38 3.172 12.973 3.853 1.00 0.00 O ATOM 536 OE2 GLU A 38 2.365 11.000 4.389 1.00 0.00 O ATOM 0 H GLU A 38 5.200 10.134 7.094 1.00 0.00 H new ATOM 0 HA GLU A 38 6.779 12.386 7.369 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.308 13.380 5.725 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.513 11.682 5.339 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.309 11.305 6.650 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.099 13.042 6.557 1.00 0.00 H new ATOM 543 N LYS A 39 5.130 14.346 8.238 1.00 0.00 N ATOM 544 CA LYS A 39 4.547 15.318 9.156 1.00 0.00 C ATOM 545 C LYS A 39 3.042 15.105 9.289 1.00 0.00 C ATOM 546 O LYS A 39 2.372 14.642 8.366 1.00 0.00 O ATOM 547 CB LYS A 39 4.830 16.741 8.671 1.00 0.00 C ATOM 548 CG LYS A 39 6.309 17.077 8.600 1.00 0.00 C ATOM 549 CD LYS A 39 6.541 18.455 8.004 1.00 0.00 C ATOM 550 CE LYS A 39 6.408 19.546 9.056 1.00 0.00 C ATOM 551 NZ LYS A 39 7.521 19.502 10.045 1.00 0.00 N ATOM 0 H LYS A 39 5.578 14.757 7.419 1.00 0.00 H new ATOM 0 HA LYS A 39 5.005 15.176 10.135 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.388 16.874 7.683 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.337 17.448 9.338 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.741 17.035 9.600 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.824 16.328 7.999 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.535 18.497 7.558 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.824 18.631 7.202 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.394 20.521 8.568 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.456 19.436 9.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.608 20.427 10.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.323 18.772 10.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.411 19.276 9.556 1.00 0.00 H new ATOM 565 N PRO A 40 2.497 15.451 10.465 1.00 0.00 N ATOM 566 CA PRO A 40 1.065 15.308 10.746 1.00 0.00 C ATOM 567 C PRO A 40 0.217 16.294 9.951 1.00 0.00 C ATOM 568 O PRO A 40 -1.007 16.318 10.078 1.00 0.00 O ATOM 569 CB PRO A 40 0.967 15.604 12.245 1.00 0.00 C ATOM 570 CG PRO A 40 2.145 16.467 12.538 1.00 0.00 C ATOM 571 CD PRO A 40 3.236 16.008 11.610 1.00 0.00 C ATOM 0 HA PRO A 40 0.691 14.323 10.467 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.034 16.112 12.488 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.993 14.686 12.832 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.909 17.518 12.373 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.451 16.369 13.579 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.881 16.833 11.309 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.874 15.259 12.079 1.00 0.00 H new ATOM 579 N SER A 41 0.876 17.107 9.131 1.00 0.00 N ATOM 580 CA SER A 41 0.182 18.099 8.317 1.00 0.00 C ATOM 581 C SER A 41 -0.511 19.134 9.197 1.00 0.00 C ATOM 582 O SER A 41 -1.706 19.390 9.051 1.00 0.00 O ATOM 583 CB SER A 41 -0.843 17.417 7.408 1.00 0.00 C ATOM 584 OG SER A 41 -0.263 17.054 6.167 1.00 0.00 O ATOM 0 H SER A 41 1.889 17.098 9.013 1.00 0.00 H new ATOM 0 HA SER A 41 0.922 18.609 7.700 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.238 16.529 7.902 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.685 18.088 7.237 1.00 0.00 H new ATOM 0 HG SER A 41 -0.938 16.619 5.605 1.00 0.00 H new ATOM 590 N GLY A 42 0.249 19.729 10.111 1.00 0.00 N ATOM 591 CA GLY A 42 -0.308 20.730 11.002 1.00 0.00 C ATOM 592 C GLY A 42 -0.296 20.288 12.452 1.00 0.00 C ATOM 593 O GLY A 42 0.155 19.192 12.785 1.00 0.00 O ATOM 0 H GLY A 42 1.241 19.536 10.250 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.259 21.656 10.903 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.332 20.950 10.701 1.00 0.00 H new ATOM 597 N PRO A 43 -0.799 21.155 13.343 1.00 0.00 N ATOM 598 CA PRO A 43 -0.855 20.870 14.780 1.00 0.00 C ATOM 599 C PRO A 43 -1.869 19.782 15.117 1.00 0.00 C ATOM 600 O PRO A 43 -2.046 19.424 16.281 1.00 0.00 O ATOM 601 CB PRO A 43 -1.281 22.207 15.391 1.00 0.00 C ATOM 602 CG PRO A 43 -2.015 22.905 14.299 1.00 0.00 C ATOM 603 CD PRO A 43 -1.354 22.479 13.017 1.00 0.00 C ATOM 0 HA PRO A 43 0.097 20.497 15.159 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.917 22.059 16.264 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.417 22.785 15.720 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -3.071 22.633 14.303 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.964 23.987 14.424 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.068 22.424 12.196 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -0.574 23.178 12.715 1.00 0.00 H new ATOM 611 N SER A 44 -2.534 19.261 14.090 1.00 0.00 N ATOM 612 CA SER A 44 -3.534 18.217 14.279 1.00 0.00 C ATOM 613 C SER A 44 -3.130 17.275 15.409 1.00 0.00 C ATOM 614 O SER A 44 -2.062 16.664 15.371 1.00 0.00 O ATOM 615 CB SER A 44 -3.725 17.425 12.983 1.00 0.00 C ATOM 616 OG SER A 44 -4.779 16.486 13.110 1.00 0.00 O ATOM 0 H SER A 44 -2.398 19.545 13.120 1.00 0.00 H new ATOM 0 HA SER A 44 -4.476 18.695 14.548 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.941 18.110 12.163 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.800 16.906 12.730 1.00 0.00 H new ATOM 0 HG SER A 44 -4.882 15.994 12.269 1.00 0.00 H new ATOM 622 N SER A 45 -3.992 17.163 16.414 1.00 0.00 N ATOM 623 CA SER A 45 -3.725 16.299 17.558 1.00 0.00 C ATOM 624 C SER A 45 -4.530 15.007 17.463 1.00 0.00 C ATOM 625 O SER A 45 -3.976 13.911 17.525 1.00 0.00 O ATOM 626 CB SER A 45 -4.059 17.027 18.862 1.00 0.00 C ATOM 627 OG SER A 45 -5.354 17.599 18.810 1.00 0.00 O ATOM 0 H SER A 45 -4.882 17.660 16.459 1.00 0.00 H new ATOM 0 HA SER A 45 -2.665 16.047 17.552 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.000 16.329 19.697 1.00 0.00 H new ATOM 0 HB3 SER A 45 -3.321 17.807 19.046 1.00 0.00 H new ATOM 0 HG SER A 45 -5.544 18.057 19.656 1.00 0.00 H new ATOM 633 N GLY A 46 -5.844 15.145 17.312 1.00 0.00 N ATOM 634 CA GLY A 46 -6.706 13.982 17.211 1.00 0.00 C ATOM 635 C GLY A 46 -8.177 14.348 17.212 1.00 0.00 C ATOM 636 O GLY A 46 -8.712 14.674 18.270 1.00 0.00 O ATOM 0 H GLY A 46 -6.327 16.042 17.258 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -6.471 13.438 16.296 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.502 13.309 18.044 1.00 0.00 H new TER 640 GLY A 46 HETATM 641 ZN ZN A 201 -0.127 4.451 -0.358 1.00 0.00 ZN