USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 307 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.11 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 8 THR OG1 : rot 29:sc= 0.0587 USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -0.288 (180deg=-1.01) 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 24 GLN : amide:sc= -0.0309 X(o=-0.031,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -141:sc= -0.0103 (180deg=-0.165) USER MOD Single : A 27 ASN : amide:sc= -1.46 K(o=-1.5,f=-2.4) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.229 K(o=-0.23,f=-1.1) USER MOD Single : A 36 THR OG1 : rot -62:sc= 1.13 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.739 -20.668 -10.543 1.00 0.00 N ATOM 2 CA GLY A 1 -12.780 -20.706 -9.533 1.00 0.00 C ATOM 3 C GLY A 1 -14.109 -21.178 -10.087 1.00 0.00 C ATOM 4 O GLY A 1 -14.259 -21.351 -11.297 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.994 -21.351 -10.299 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.144 -20.913 -11.469 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.332 -19.712 -10.586 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.472 -21.367 -8.723 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.902 -19.712 -9.104 1.00 0.00 H new ATOM 8 N SER A 2 -15.077 -21.388 -9.201 1.00 0.00 N ATOM 9 CA SER A 2 -16.400 -21.848 -9.608 1.00 0.00 C ATOM 10 C SER A 2 -17.468 -20.820 -9.246 1.00 0.00 C ATOM 11 O SER A 2 -17.541 -20.359 -8.107 1.00 0.00 O ATOM 12 CB SER A 2 -16.722 -23.190 -8.946 1.00 0.00 C ATOM 13 OG SER A 2 -15.688 -24.131 -9.173 1.00 0.00 O ATOM 0 H SER A 2 -14.970 -21.247 -8.196 1.00 0.00 H new ATOM 0 HA SER A 2 -16.396 -21.976 -10.690 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.859 -23.047 -7.874 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.662 -23.576 -9.339 1.00 0.00 H new ATOM 0 HG SER A 2 -15.917 -24.979 -8.739 1.00 0.00 H new ATOM 19 N SER A 3 -18.295 -20.467 -10.224 1.00 0.00 N ATOM 20 CA SER A 3 -19.357 -19.491 -10.012 1.00 0.00 C ATOM 21 C SER A 3 -20.305 -19.951 -8.909 1.00 0.00 C ATOM 22 O SER A 3 -20.902 -21.023 -8.995 1.00 0.00 O ATOM 23 CB SER A 3 -20.137 -19.263 -11.308 1.00 0.00 C ATOM 24 OG SER A 3 -20.738 -17.980 -11.323 1.00 0.00 O ATOM 0 H SER A 3 -18.250 -20.842 -11.171 1.00 0.00 H new ATOM 0 HA SER A 3 -18.897 -18.552 -9.704 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.467 -19.364 -12.162 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.905 -20.029 -11.413 1.00 0.00 H new ATOM 0 HG SER A 3 -21.229 -17.859 -12.162 1.00 0.00 H new ATOM 30 N GLY A 4 -20.438 -19.131 -7.870 1.00 0.00 N ATOM 31 CA GLY A 4 -21.314 -19.471 -6.764 1.00 0.00 C ATOM 32 C GLY A 4 -21.216 -18.480 -5.621 1.00 0.00 C ATOM 33 O GLY A 4 -22.214 -17.875 -5.228 1.00 0.00 O ATOM 0 H GLY A 4 -19.955 -18.238 -7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -22.344 -19.511 -7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.064 -20.467 -6.399 1.00 0.00 H new ATOM 37 N SER A 5 -20.011 -18.314 -5.086 1.00 0.00 N ATOM 38 CA SER A 5 -19.788 -17.393 -3.977 1.00 0.00 C ATOM 39 C SER A 5 -20.509 -16.070 -4.216 1.00 0.00 C ATOM 40 O SER A 5 -20.700 -15.652 -5.358 1.00 0.00 O ATOM 41 CB SER A 5 -18.290 -17.143 -3.788 1.00 0.00 C ATOM 42 OG SER A 5 -17.994 -16.815 -2.442 1.00 0.00 O ATOM 0 H SER A 5 -19.174 -18.805 -5.402 1.00 0.00 H new ATOM 0 HA SER A 5 -20.191 -17.848 -3.072 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.730 -18.031 -4.081 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.968 -16.333 -4.442 1.00 0.00 H new ATOM 0 HG SER A 5 -17.031 -16.662 -2.347 1.00 0.00 H new ATOM 48 N SER A 6 -20.908 -15.417 -3.129 1.00 0.00 N ATOM 49 CA SER A 6 -21.612 -14.143 -3.219 1.00 0.00 C ATOM 50 C SER A 6 -20.786 -13.119 -3.991 1.00 0.00 C ATOM 51 O SER A 6 -21.186 -12.661 -5.061 1.00 0.00 O ATOM 52 CB SER A 6 -21.928 -13.611 -1.820 1.00 0.00 C ATOM 53 OG SER A 6 -23.156 -14.131 -1.341 1.00 0.00 O ATOM 0 H SER A 6 -20.756 -15.749 -2.177 1.00 0.00 H new ATOM 0 HA SER A 6 -22.546 -14.309 -3.756 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.124 -13.880 -1.135 1.00 0.00 H new ATOM 0 HB3 SER A 6 -21.975 -12.522 -1.844 1.00 0.00 H new ATOM 0 HG SER A 6 -23.334 -13.777 -0.445 1.00 0.00 H new ATOM 59 N GLY A 7 -19.631 -12.762 -3.438 1.00 0.00 N ATOM 60 CA GLY A 7 -18.765 -11.794 -4.087 1.00 0.00 C ATOM 61 C GLY A 7 -17.304 -11.997 -3.738 1.00 0.00 C ATOM 62 O GLY A 7 -16.980 -12.636 -2.737 1.00 0.00 O ATOM 0 H GLY A 7 -19.279 -13.126 -2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.891 -11.866 -5.167 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -19.068 -10.788 -3.797 1.00 0.00 H new ATOM 66 N THR A 8 -16.418 -11.451 -4.566 1.00 0.00 N ATOM 67 CA THR A 8 -14.984 -11.577 -4.341 1.00 0.00 C ATOM 68 C THR A 8 -14.304 -10.213 -4.351 1.00 0.00 C ATOM 69 O THR A 8 -14.478 -9.429 -5.283 1.00 0.00 O ATOM 70 CB THR A 8 -14.325 -12.475 -5.405 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.672 -12.016 -6.716 1.00 0.00 O ATOM 72 CG2 THR A 8 -14.761 -13.922 -5.237 1.00 0.00 C ATOM 0 H THR A 8 -16.669 -10.917 -5.398 1.00 0.00 H new ATOM 0 HA THR A 8 -14.857 -12.036 -3.360 1.00 0.00 H new ATOM 0 HB THR A 8 -13.244 -12.421 -5.276 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.826 -11.048 -6.694 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.283 -14.537 -5.999 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.469 -14.277 -4.249 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.844 -13.990 -5.342 1.00 0.00 H new ATOM 80 N GLY A 9 -13.527 -9.936 -3.308 1.00 0.00 N ATOM 81 CA GLY A 9 -12.832 -8.665 -3.218 1.00 0.00 C ATOM 82 C GLY A 9 -11.354 -8.832 -2.927 1.00 0.00 C ATOM 83 O GLY A 9 -10.915 -8.658 -1.791 1.00 0.00 O ATOM 0 H GLY A 9 -13.367 -10.569 -2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.956 -8.120 -4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.287 -8.060 -2.434 1.00 0.00 H new ATOM 87 N GLU A 10 -10.584 -9.174 -3.956 1.00 0.00 N ATOM 88 CA GLU A 10 -9.147 -9.367 -3.804 1.00 0.00 C ATOM 89 C GLU A 10 -8.372 -8.224 -4.452 1.00 0.00 C ATOM 90 O GLU A 10 -8.957 -7.333 -5.070 1.00 0.00 O ATOM 91 CB GLU A 10 -8.721 -10.701 -4.420 1.00 0.00 C ATOM 92 CG GLU A 10 -8.857 -11.881 -3.473 1.00 0.00 C ATOM 93 CD GLU A 10 -10.302 -12.212 -3.156 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.003 -12.724 -4.055 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.733 -11.960 -2.012 1.00 0.00 O ATOM 0 H GLU A 10 -10.932 -9.323 -4.903 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.919 -9.378 -2.738 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.322 -10.889 -5.310 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.684 -10.626 -4.746 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.377 -12.754 -3.915 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.327 -11.661 -2.546 1.00 0.00 H new ATOM 102 N LYS A 11 -7.052 -8.254 -4.307 1.00 0.00 N ATOM 103 CA LYS A 11 -6.195 -7.222 -4.879 1.00 0.00 C ATOM 104 C LYS A 11 -5.497 -7.730 -6.137 1.00 0.00 C ATOM 105 O LYS A 11 -4.598 -8.569 -6.081 1.00 0.00 O ATOM 106 CB LYS A 11 -5.153 -6.770 -3.852 1.00 0.00 C ATOM 107 CG LYS A 11 -5.747 -6.416 -2.500 1.00 0.00 C ATOM 108 CD LYS A 11 -4.747 -6.639 -1.377 1.00 0.00 C ATOM 109 CE LYS A 11 -5.134 -5.867 -0.125 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.527 -4.508 -0.102 1.00 0.00 N ATOM 0 H LYS A 11 -6.552 -8.982 -3.798 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.822 -6.373 -5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.417 -7.563 -3.720 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.621 -5.903 -4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.066 -5.374 -2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.636 -7.021 -2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.688 -7.703 -1.146 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.755 -6.329 -1.705 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.219 -5.781 -0.072 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.815 -6.422 0.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.473 -4.168 0.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.570 -4.548 -0.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.113 -3.857 -0.662 1.00 0.00 H new ATOM 124 N PRO A 12 -5.918 -7.209 -7.299 1.00 0.00 N ATOM 125 CA PRO A 12 -5.345 -7.594 -8.592 1.00 0.00 C ATOM 126 C PRO A 12 -3.919 -7.085 -8.769 1.00 0.00 C ATOM 127 O PRO A 12 -3.058 -7.792 -9.292 1.00 0.00 O ATOM 128 CB PRO A 12 -6.280 -6.928 -9.606 1.00 0.00 C ATOM 129 CG PRO A 12 -6.869 -5.772 -8.875 1.00 0.00 C ATOM 130 CD PRO A 12 -6.986 -6.204 -7.439 1.00 0.00 C ATOM 0 HA PRO A 12 -5.276 -8.676 -8.701 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.735 -6.601 -10.491 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.053 -7.618 -9.944 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.236 -4.889 -8.966 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.844 -5.508 -9.284 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.844 -5.368 -6.755 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.967 -6.627 -7.225 1.00 0.00 H new ATOM 138 N TYR A 13 -3.675 -5.856 -8.328 1.00 0.00 N ATOM 139 CA TYR A 13 -2.353 -5.252 -8.440 1.00 0.00 C ATOM 140 C TYR A 13 -1.413 -5.797 -7.369 1.00 0.00 C ATOM 141 O TYR A 13 -1.700 -5.713 -6.174 1.00 0.00 O ATOM 142 CB TYR A 13 -2.452 -3.730 -8.320 1.00 0.00 C ATOM 143 CG TYR A 13 -3.563 -3.129 -9.151 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.846 -2.992 -8.637 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.329 -2.696 -10.451 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.864 -2.443 -9.393 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.340 -2.146 -11.214 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.606 -2.022 -10.681 1.00 0.00 C ATOM 149 OH TYR A 13 -6.617 -1.474 -11.437 1.00 0.00 O ATOM 0 H TYR A 13 -4.376 -5.258 -7.890 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.947 -5.507 -9.419 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.608 -3.466 -7.274 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.503 -3.287 -8.623 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.052 -3.320 -7.629 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.339 -2.791 -10.872 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.856 -2.344 -8.978 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.141 -1.815 -12.222 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.269 -1.228 -12.320 1.00 0.00 H new ATOM 159 N ARG A 14 -0.289 -6.355 -7.806 1.00 0.00 N ATOM 160 CA ARG A 14 0.694 -6.915 -6.886 1.00 0.00 C ATOM 161 C ARG A 14 2.084 -6.352 -7.167 1.00 0.00 C ATOM 162 O ARG A 14 2.617 -6.505 -8.266 1.00 0.00 O ATOM 163 CB ARG A 14 0.718 -8.440 -6.998 1.00 0.00 C ATOM 164 CG ARG A 14 1.107 -9.140 -5.706 1.00 0.00 C ATOM 165 CD ARG A 14 1.095 -10.652 -5.865 1.00 0.00 C ATOM 166 NE ARG A 14 -0.264 -11.183 -5.940 1.00 0.00 N ATOM 167 CZ ARG A 14 -0.956 -11.275 -7.070 1.00 0.00 C ATOM 168 NH1 ARG A 14 -0.420 -10.874 -8.214 1.00 0.00 N ATOM 169 NH2 ARG A 14 -2.187 -11.770 -7.056 1.00 0.00 N ATOM 0 H ARG A 14 -0.036 -6.431 -8.791 1.00 0.00 H new ATOM 0 HA ARG A 14 0.406 -6.636 -5.872 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.267 -8.789 -7.308 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.419 -8.727 -7.782 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.101 -8.813 -5.399 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.417 -8.851 -4.913 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.642 -10.926 -6.767 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.617 -11.109 -5.025 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.706 -11.501 -5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.526 -10.494 -8.228 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.954 -10.946 -9.080 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.602 -12.080 -6.177 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.718 -11.841 -7.924 1.00 0.00 H new ATOM 183 N CYS A 15 2.666 -5.699 -6.166 1.00 0.00 N ATOM 184 CA CYS A 15 3.993 -5.112 -6.304 1.00 0.00 C ATOM 185 C CYS A 15 4.970 -6.113 -6.915 1.00 0.00 C ATOM 186 O CYS A 15 4.796 -7.324 -6.785 1.00 0.00 O ATOM 187 CB CYS A 15 4.511 -4.644 -4.943 1.00 0.00 C ATOM 188 SG CYS A 15 6.296 -4.281 -4.911 1.00 0.00 S ATOM 0 H CYS A 15 2.239 -5.563 -5.250 1.00 0.00 H new ATOM 0 HA CYS A 15 3.915 -4.253 -6.971 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.964 -3.749 -4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.294 -5.412 -4.200 1.00 0.00 H new ATOM 193 N GLY A 16 5.997 -5.597 -7.582 1.00 0.00 N ATOM 194 CA GLY A 16 6.986 -6.459 -8.203 1.00 0.00 C ATOM 195 C GLY A 16 8.240 -6.601 -7.364 1.00 0.00 C ATOM 196 O GLY A 16 8.891 -7.645 -7.382 1.00 0.00 O ATOM 0 H GLY A 16 6.162 -4.598 -7.704 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.551 -7.444 -8.370 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.251 -6.057 -9.181 1.00 0.00 H new ATOM 200 N GLU A 17 8.581 -5.547 -6.628 1.00 0.00 N ATOM 201 CA GLU A 17 9.767 -5.559 -5.780 1.00 0.00 C ATOM 202 C GLU A 17 9.648 -6.623 -4.693 1.00 0.00 C ATOM 203 O GLU A 17 10.369 -7.621 -4.703 1.00 0.00 O ATOM 204 CB GLU A 17 9.980 -4.185 -5.143 1.00 0.00 C ATOM 205 CG GLU A 17 11.439 -3.861 -4.868 1.00 0.00 C ATOM 206 CD GLU A 17 12.280 -3.843 -6.129 1.00 0.00 C ATOM 207 OE1 GLU A 17 12.294 -2.802 -6.818 1.00 0.00 O ATOM 208 OE2 GLU A 17 12.925 -4.870 -6.427 1.00 0.00 O ATOM 0 H GLU A 17 8.053 -4.675 -6.602 1.00 0.00 H new ATOM 0 HA GLU A 17 10.627 -5.798 -6.406 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.565 -3.421 -5.800 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.423 -4.138 -4.207 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.505 -2.890 -4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.846 -4.597 -4.175 1.00 0.00 H new ATOM 215 N CYS A 18 8.733 -6.402 -3.755 1.00 0.00 N ATOM 216 CA CYS A 18 8.518 -7.339 -2.659 1.00 0.00 C ATOM 217 C CYS A 18 7.445 -8.362 -3.020 1.00 0.00 C ATOM 218 O CYS A 18 7.591 -9.553 -2.750 1.00 0.00 O ATOM 219 CB CYS A 18 8.115 -6.588 -1.389 1.00 0.00 C ATOM 220 SG CYS A 18 6.560 -5.651 -1.541 1.00 0.00 S ATOM 0 H CYS A 18 8.128 -5.581 -3.732 1.00 0.00 H new ATOM 0 HA CYS A 18 9.454 -7.868 -2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.017 -7.303 -0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.916 -5.901 -1.117 1.00 0.00 H new ATOM 225 N GLY A 19 6.365 -7.887 -3.634 1.00 0.00 N ATOM 226 CA GLY A 19 5.283 -8.773 -4.023 1.00 0.00 C ATOM 227 C GLY A 19 3.987 -8.455 -3.305 1.00 0.00 C ATOM 228 O GLY A 19 3.074 -9.279 -3.260 1.00 0.00 O ATOM 0 H GLY A 19 6.220 -6.905 -3.869 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.126 -8.699 -5.099 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.568 -9.804 -3.812 1.00 0.00 H new ATOM 232 N LYS A 20 3.905 -7.255 -2.738 1.00 0.00 N ATOM 233 CA LYS A 20 2.712 -6.829 -2.017 1.00 0.00 C ATOM 234 C LYS A 20 1.507 -6.761 -2.951 1.00 0.00 C ATOM 235 O LYS A 20 1.593 -7.140 -4.119 1.00 0.00 O ATOM 236 CB LYS A 20 2.944 -5.463 -1.368 1.00 0.00 C ATOM 237 CG LYS A 20 3.445 -5.548 0.064 1.00 0.00 C ATOM 238 CD LYS A 20 3.050 -4.320 0.866 1.00 0.00 C ATOM 239 CE LYS A 20 3.398 -4.480 2.338 1.00 0.00 C ATOM 240 NZ LYS A 20 4.866 -4.395 2.573 1.00 0.00 N ATOM 0 H LYS A 20 4.652 -6.561 -2.764 1.00 0.00 H new ATOM 0 HA LYS A 20 2.506 -7.564 -1.239 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.666 -4.905 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.012 -4.899 -1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.039 -6.441 0.540 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.530 -5.651 0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.558 -3.443 0.464 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.979 -4.145 0.761 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.892 -3.707 2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.028 -5.440 2.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.062 -4.509 3.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.347 -5.148 2.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.215 -3.469 2.255 1.00 0.00 H new ATOM 254 N ALA A 21 0.386 -6.275 -2.428 1.00 0.00 N ATOM 255 CA ALA A 21 -0.834 -6.155 -3.216 1.00 0.00 C ATOM 256 C ALA A 21 -1.670 -4.966 -2.755 1.00 0.00 C ATOM 257 O ALA A 21 -1.524 -4.491 -1.628 1.00 0.00 O ATOM 258 CB ALA A 21 -1.646 -7.439 -3.131 1.00 0.00 C ATOM 0 H ALA A 21 0.298 -5.958 -1.462 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.551 -5.986 -4.255 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.554 -7.335 -3.724 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.054 -8.270 -3.516 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.912 -7.633 -2.092 1.00 0.00 H new ATOM 264 N PHE A 22 -2.547 -4.488 -3.632 1.00 0.00 N ATOM 265 CA PHE A 22 -3.405 -3.353 -3.315 1.00 0.00 C ATOM 266 C PHE A 22 -4.626 -3.322 -4.231 1.00 0.00 C ATOM 267 O PHE A 22 -4.500 -3.392 -5.453 1.00 0.00 O ATOM 268 CB PHE A 22 -2.624 -2.044 -3.444 1.00 0.00 C ATOM 269 CG PHE A 22 -1.334 -2.037 -2.673 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.215 -2.690 -3.164 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.242 -1.379 -1.458 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.973 -2.686 -2.457 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.056 -1.370 -0.747 1.00 0.00 C ATOM 274 CZ PHE A 22 1.052 -2.026 -1.247 1.00 0.00 C ATOM 0 H PHE A 22 -2.682 -4.870 -4.568 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.747 -3.464 -2.286 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.410 -1.860 -4.497 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.250 -1.221 -3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.271 -3.208 -4.110 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.106 -0.867 -1.061 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.838 -3.199 -2.851 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.004 -0.851 0.198 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.979 -2.023 -0.692 1.00 0.00 H new ATOM 284 N ALA A 23 -5.806 -3.217 -3.629 1.00 0.00 N ATOM 285 CA ALA A 23 -7.049 -3.175 -4.389 1.00 0.00 C ATOM 286 C ALA A 23 -7.023 -2.055 -5.423 1.00 0.00 C ATOM 287 O ALA A 23 -7.543 -2.207 -6.529 1.00 0.00 O ATOM 288 CB ALA A 23 -8.235 -3.003 -3.452 1.00 0.00 C ATOM 0 H ALA A 23 -5.927 -3.159 -2.618 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.153 -4.121 -4.920 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.157 -2.973 -4.033 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.272 -3.840 -2.755 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.127 -2.072 -2.895 1.00 0.00 H new ATOM 294 N GLN A 24 -6.415 -0.932 -5.057 1.00 0.00 N ATOM 295 CA GLN A 24 -6.323 0.214 -5.954 1.00 0.00 C ATOM 296 C GLN A 24 -4.868 0.542 -6.271 1.00 0.00 C ATOM 297 O GLN A 24 -3.985 0.373 -5.431 1.00 0.00 O ATOM 298 CB GLN A 24 -7.008 1.432 -5.331 1.00 0.00 C ATOM 299 CG GLN A 24 -8.521 1.421 -5.478 1.00 0.00 C ATOM 300 CD GLN A 24 -9.215 0.732 -4.319 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.804 -0.337 -4.481 1.00 0.00 O ATOM 302 NE2 GLN A 24 -9.148 1.342 -3.142 1.00 0.00 N ATOM 0 H GLN A 24 -5.979 -0.791 -4.146 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.829 -0.043 -6.884 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.755 1.479 -4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.613 2.337 -5.793 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.882 2.447 -5.555 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.788 0.918 -6.407 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.649 2.227 -3.054 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.596 0.926 -2.326 1.00 0.00 H new ATOM 311 N LYS A 25 -4.625 1.010 -7.491 1.00 0.00 N ATOM 312 CA LYS A 25 -3.277 1.362 -7.921 1.00 0.00 C ATOM 313 C LYS A 25 -2.700 2.472 -7.048 1.00 0.00 C ATOM 314 O LYS A 25 -1.613 2.332 -6.487 1.00 0.00 O ATOM 315 CB LYS A 25 -3.286 1.804 -9.386 1.00 0.00 C ATOM 316 CG LYS A 25 -3.081 0.663 -10.367 1.00 0.00 C ATOM 317 CD LYS A 25 -1.712 0.026 -10.203 1.00 0.00 C ATOM 318 CE LYS A 25 -0.605 1.069 -10.225 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.681 1.932 -11.437 1.00 0.00 N ATOM 0 H LYS A 25 -5.345 1.154 -8.199 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.647 0.478 -7.818 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.236 2.293 -9.603 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.503 2.547 -9.537 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.854 -0.090 -10.217 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.191 1.034 -11.386 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.676 -0.524 -9.263 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.548 -0.697 -11.002 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.673 1.690 -9.332 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.364 0.571 -10.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.279 2.125 -11.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.227 1.445 -12.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.148 2.829 -11.196 1.00 0.00 H new ATOM 333 N ALA A 26 -3.435 3.574 -6.936 1.00 0.00 N ATOM 334 CA ALA A 26 -2.997 4.705 -6.129 1.00 0.00 C ATOM 335 C ALA A 26 -2.385 4.237 -4.813 1.00 0.00 C ATOM 336 O ALA A 26 -1.446 4.846 -4.303 1.00 0.00 O ATOM 337 CB ALA A 26 -4.163 5.648 -5.865 1.00 0.00 C ATOM 0 H ALA A 26 -4.336 3.707 -7.394 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.229 5.241 -6.686 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.822 6.489 -5.261 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.554 6.018 -6.813 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.949 5.114 -5.332 1.00 0.00 H new ATOM 343 N ASN A 27 -2.925 3.151 -4.268 1.00 0.00 N ATOM 344 CA ASN A 27 -2.432 2.602 -3.010 1.00 0.00 C ATOM 345 C ASN A 27 -1.107 1.874 -3.216 1.00 0.00 C ATOM 346 O ASN A 27 -0.237 1.885 -2.345 1.00 0.00 O ATOM 347 CB ASN A 27 -3.464 1.646 -2.408 1.00 0.00 C ATOM 348 CG ASN A 27 -3.123 1.249 -0.985 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.128 1.706 -0.422 1.00 0.00 O ATOM 350 ND2 ASN A 27 -3.950 0.393 -0.395 1.00 0.00 N ATOM 0 H ASN A 27 -3.703 2.634 -4.678 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.268 3.430 -2.320 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.446 2.118 -2.425 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.530 0.751 -3.026 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.772 0.089 0.562 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.763 0.039 -0.899 1.00 0.00 H new ATOM 357 N LEU A 28 -0.961 1.241 -4.375 1.00 0.00 N ATOM 358 CA LEU A 28 0.258 0.508 -4.698 1.00 0.00 C ATOM 359 C LEU A 28 1.371 1.460 -5.122 1.00 0.00 C ATOM 360 O LEU A 28 2.471 1.434 -4.569 1.00 0.00 O ATOM 361 CB LEU A 28 -0.012 -0.507 -5.810 1.00 0.00 C ATOM 362 CG LEU A 28 1.199 -0.931 -6.641 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.130 -1.809 -5.819 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.754 -1.657 -7.902 1.00 0.00 C ATOM 0 H LEU A 28 -1.672 1.221 -5.106 1.00 0.00 H new ATOM 0 HA LEU A 28 0.581 -0.022 -3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.450 -1.399 -5.362 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.760 -0.088 -6.483 1.00 0.00 H new ATOM 0 HG LEU A 28 1.744 -0.034 -6.936 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.986 -2.101 -6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.477 -1.255 -4.947 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.595 -2.701 -5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.630 -1.951 -8.481 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.185 -2.545 -7.629 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.129 -0.995 -8.501 1.00 0.00 H new ATOM 376 N THR A 29 1.077 2.304 -6.106 1.00 0.00 N ATOM 377 CA THR A 29 2.052 3.267 -6.604 1.00 0.00 C ATOM 378 C THR A 29 2.771 3.965 -5.456 1.00 0.00 C ATOM 379 O THR A 29 3.990 4.131 -5.486 1.00 0.00 O ATOM 380 CB THR A 29 1.386 4.329 -7.500 1.00 0.00 C ATOM 381 OG1 THR A 29 0.835 3.709 -8.667 1.00 0.00 O ATOM 382 CG2 THR A 29 2.389 5.396 -7.911 1.00 0.00 C ATOM 0 H THR A 29 0.171 2.340 -6.574 1.00 0.00 H new ATOM 0 HA THR A 29 2.776 2.707 -7.195 1.00 0.00 H new ATOM 0 HB THR A 29 0.587 4.804 -6.931 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.412 4.390 -9.231 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.896 6.135 -8.543 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.784 5.886 -7.021 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.206 4.933 -8.464 1.00 0.00 H new ATOM 390 N GLN A 30 2.009 4.371 -4.446 1.00 0.00 N ATOM 391 CA GLN A 30 2.575 5.052 -3.288 1.00 0.00 C ATOM 392 C GLN A 30 3.456 4.107 -2.478 1.00 0.00 C ATOM 393 O GLN A 30 4.427 4.532 -1.850 1.00 0.00 O ATOM 394 CB GLN A 30 1.460 5.612 -2.403 1.00 0.00 C ATOM 395 CG GLN A 30 0.748 4.552 -1.577 1.00 0.00 C ATOM 396 CD GLN A 30 0.045 5.131 -0.365 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.835 5.983 -0.492 1.00 0.00 O ATOM 398 NE2 GLN A 30 0.430 4.671 0.819 1.00 0.00 N ATOM 0 H GLN A 30 0.998 4.240 -4.406 1.00 0.00 H new ATOM 0 HA GLN A 30 3.191 5.876 -3.648 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.881 6.361 -1.732 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.730 6.122 -3.032 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.019 4.037 -2.203 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.471 3.805 -1.250 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.163 3.965 0.878 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.008 5.024 1.670 1.00 0.00 H new ATOM 407 N HIS A 31 3.112 2.823 -2.496 1.00 0.00 N ATOM 408 CA HIS A 31 3.872 1.817 -1.763 1.00 0.00 C ATOM 409 C HIS A 31 5.249 1.614 -2.389 1.00 0.00 C ATOM 410 O HIS A 31 6.241 1.436 -1.683 1.00 0.00 O ATOM 411 CB HIS A 31 3.111 0.492 -1.736 1.00 0.00 C ATOM 412 CG HIS A 31 4.003 -0.711 -1.695 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.424 -1.296 -0.519 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.554 -1.439 -2.694 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.196 -2.331 -0.797 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.290 -2.440 -2.110 1.00 0.00 N ATOM 0 H HIS A 31 2.312 2.455 -3.010 1.00 0.00 H new ATOM 0 HA HIS A 31 4.005 2.171 -0.741 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.455 0.477 -0.866 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.473 0.431 -2.618 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.178 -0.979 0.419 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.437 -1.265 -3.753 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.670 -2.978 -0.074 1.00 0.00 H new ATOM 424 N GLN A 32 5.300 1.641 -3.717 1.00 0.00 N ATOM 425 CA GLN A 32 6.554 1.458 -4.437 1.00 0.00 C ATOM 426 C GLN A 32 7.591 2.485 -3.992 1.00 0.00 C ATOM 427 O GLN A 32 8.792 2.289 -4.180 1.00 0.00 O ATOM 428 CB GLN A 32 6.323 1.570 -5.944 1.00 0.00 C ATOM 429 CG GLN A 32 5.195 0.687 -6.454 1.00 0.00 C ATOM 430 CD GLN A 32 5.261 0.462 -7.952 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.061 1.085 -8.650 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.418 -0.432 -8.454 1.00 0.00 N ATOM 0 H GLN A 32 4.487 1.788 -4.316 1.00 0.00 H new ATOM 0 HA GLN A 32 6.933 0.462 -4.208 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.102 2.608 -6.193 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.243 1.306 -6.465 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.233 -0.276 -5.944 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.238 1.144 -6.201 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.772 -0.925 -7.838 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.417 -0.626 -9.455 1.00 0.00 H new ATOM 441 N ARG A 33 7.120 3.578 -3.402 1.00 0.00 N ATOM 442 CA ARG A 33 8.006 4.636 -2.933 1.00 0.00 C ATOM 443 C ARG A 33 8.957 4.112 -1.860 1.00 0.00 C ATOM 444 O ARG A 33 10.012 4.697 -1.613 1.00 0.00 O ATOM 445 CB ARG A 33 7.191 5.805 -2.378 1.00 0.00 C ATOM 446 CG ARG A 33 6.085 6.273 -3.311 1.00 0.00 C ATOM 447 CD ARG A 33 6.651 6.878 -4.586 1.00 0.00 C ATOM 448 NE ARG A 33 6.942 8.302 -4.434 1.00 0.00 N ATOM 449 CZ ARG A 33 7.811 8.959 -5.194 1.00 0.00 C ATOM 450 NH1 ARG A 33 8.471 8.325 -6.153 1.00 0.00 N ATOM 451 NH2 ARG A 33 8.021 10.254 -4.994 1.00 0.00 N ATOM 0 H ARG A 33 6.129 3.754 -3.237 1.00 0.00 H new ATOM 0 HA ARG A 33 8.596 4.983 -3.781 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.751 5.510 -1.425 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.861 6.640 -2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.439 5.432 -3.562 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.465 7.010 -2.801 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.563 6.349 -4.864 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.940 6.738 -5.400 1.00 0.00 H new ATOM 0 HE ARG A 33 6.451 8.819 -3.705 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.312 7.330 -6.309 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.138 8.833 -6.735 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.515 10.745 -4.257 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.688 10.759 -5.578 1.00 0.00 H new ATOM 465 N ILE A 34 8.576 3.007 -1.228 1.00 0.00 N ATOM 466 CA ILE A 34 9.395 2.405 -0.183 1.00 0.00 C ATOM 467 C ILE A 34 10.646 1.758 -0.770 1.00 0.00 C ATOM 468 O ILE A 34 11.685 1.684 -0.114 1.00 0.00 O ATOM 469 CB ILE A 34 8.607 1.346 0.610 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.572 0.023 -0.158 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.195 1.838 0.892 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.845 -1.082 0.575 1.00 0.00 C ATOM 0 H ILE A 34 7.706 2.511 -1.421 1.00 0.00 H new ATOM 0 HA ILE A 34 9.687 3.209 0.492 1.00 0.00 H new ATOM 0 HB ILE A 34 9.110 1.178 1.562 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.092 0.185 -1.123 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.594 -0.297 -0.360 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.650 1.079 1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.240 2.758 1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.682 2.031 -0.050 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.860 -1.990 -0.028 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.338 -1.272 1.528 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.812 -0.782 0.754 1.00 0.00 H new ATOM 484 N HIS A 35 10.538 1.292 -2.010 1.00 0.00 N ATOM 485 CA HIS A 35 11.661 0.653 -2.687 1.00 0.00 C ATOM 486 C HIS A 35 12.503 1.683 -3.434 1.00 0.00 C ATOM 487 O HIS A 35 13.102 1.381 -4.467 1.00 0.00 O ATOM 488 CB HIS A 35 11.158 -0.414 -3.659 1.00 0.00 C ATOM 489 CG HIS A 35 10.215 -1.396 -3.035 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.575 -2.230 -1.997 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.919 -1.674 -3.306 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.541 -2.980 -1.659 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.523 -2.662 -2.438 1.00 0.00 N ATOM 0 H HIS A 35 9.685 1.345 -2.566 1.00 0.00 H new ATOM 0 HA HIS A 35 12.286 0.178 -1.931 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.659 0.075 -4.496 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.013 -0.953 -4.068 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.496 -2.263 -1.559 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.309 -1.206 -4.064 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.530 -3.726 -0.878 1.00 0.00 H new ATOM 501 N THR A 36 12.543 2.903 -2.906 1.00 0.00 N ATOM 502 CA THR A 36 13.308 3.978 -3.524 1.00 0.00 C ATOM 503 C THR A 36 14.171 4.700 -2.495 1.00 0.00 C ATOM 504 O THR A 36 13.758 4.898 -1.353 1.00 0.00 O ATOM 505 CB THR A 36 12.385 5.001 -4.212 1.00 0.00 C ATOM 506 OG1 THR A 36 11.571 5.661 -3.236 1.00 0.00 O ATOM 507 CG2 THR A 36 11.498 4.322 -5.245 1.00 0.00 C ATOM 0 H THR A 36 12.054 3.170 -2.052 1.00 0.00 H new ATOM 0 HA THR A 36 13.951 3.518 -4.275 1.00 0.00 H new ATOM 0 HB THR A 36 13.009 5.736 -4.720 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.995 5.004 -2.792 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.855 5.065 -5.717 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.121 3.846 -6.003 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.882 3.568 -4.756 1.00 0.00 H new ATOM 515 N GLY A 37 15.372 5.093 -2.908 1.00 0.00 N ATOM 516 CA GLY A 37 16.274 5.790 -2.010 1.00 0.00 C ATOM 517 C GLY A 37 17.690 5.858 -2.547 1.00 0.00 C ATOM 518 O GLY A 37 18.047 5.124 -3.468 1.00 0.00 O ATOM 0 H GLY A 37 15.736 4.941 -3.849 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.904 6.801 -1.841 1.00 0.00 H new ATOM 0 HA3 GLY A 37 16.279 5.287 -1.043 1.00 0.00 H new ATOM 522 N GLU A 38 18.498 6.743 -1.972 1.00 0.00 N ATOM 523 CA GLU A 38 19.882 6.906 -2.401 1.00 0.00 C ATOM 524 C GLU A 38 20.798 5.934 -1.664 1.00 0.00 C ATOM 525 O GLU A 38 22.018 6.100 -1.651 1.00 0.00 O ATOM 526 CB GLU A 38 20.348 8.343 -2.163 1.00 0.00 C ATOM 527 CG GLU A 38 20.610 8.664 -0.701 1.00 0.00 C ATOM 528 CD GLU A 38 19.381 9.197 0.009 1.00 0.00 C ATOM 529 OE1 GLU A 38 18.581 8.376 0.505 1.00 0.00 O ATOM 530 OE2 GLU A 38 19.219 10.434 0.068 1.00 0.00 O ATOM 0 H GLU A 38 18.218 7.358 -1.208 1.00 0.00 H new ATOM 0 HA GLU A 38 19.932 6.688 -3.468 1.00 0.00 H new ATOM 0 HB2 GLU A 38 21.260 8.520 -2.734 1.00 0.00 H new ATOM 0 HB3 GLU A 38 19.593 9.029 -2.547 1.00 0.00 H new ATOM 0 HG2 GLU A 38 20.957 7.765 -0.192 1.00 0.00 H new ATOM 0 HG3 GLU A 38 21.412 9.399 -0.632 1.00 0.00 H new ATOM 537 N LYS A 39 20.202 4.918 -1.049 1.00 0.00 N ATOM 538 CA LYS A 39 20.962 3.917 -0.309 1.00 0.00 C ATOM 539 C LYS A 39 20.953 2.578 -1.039 1.00 0.00 C ATOM 540 O LYS A 39 19.951 2.171 -1.628 1.00 0.00 O ATOM 541 CB LYS A 39 20.385 3.747 1.098 1.00 0.00 C ATOM 542 CG LYS A 39 19.000 3.122 1.116 1.00 0.00 C ATOM 543 CD LYS A 39 19.073 1.607 1.206 1.00 0.00 C ATOM 544 CE LYS A 39 17.884 0.950 0.522 1.00 0.00 C ATOM 545 NZ LYS A 39 16.635 1.095 1.320 1.00 0.00 N ATOM 0 H LYS A 39 19.193 4.766 -1.048 1.00 0.00 H new ATOM 0 HA LYS A 39 21.993 4.262 -0.233 1.00 0.00 H new ATOM 0 HB2 LYS A 39 21.062 3.128 1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 39 20.341 4.722 1.584 1.00 0.00 H new ATOM 0 HG2 LYS A 39 18.435 3.511 1.963 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.459 3.408 0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 39 19.997 1.258 0.745 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.105 1.305 2.253 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.740 1.395 -0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.094 -0.108 0.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.848 0.634 0.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.763 0.648 2.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.420 2.104 1.448 1.00 0.00 H new ATOM 559 N PRO A 40 22.094 1.874 -1.000 1.00 0.00 N ATOM 560 CA PRO A 40 22.243 0.569 -1.651 1.00 0.00 C ATOM 561 C PRO A 40 21.432 -0.520 -0.957 1.00 0.00 C ATOM 562 O PRO A 40 21.228 -0.478 0.257 1.00 0.00 O ATOM 563 CB PRO A 40 23.741 0.281 -1.529 1.00 0.00 C ATOM 564 CG PRO A 40 24.182 1.061 -0.340 1.00 0.00 C ATOM 565 CD PRO A 40 23.328 2.298 -0.316 1.00 0.00 C ATOM 0 HA PRO A 40 21.880 0.582 -2.679 1.00 0.00 H new ATOM 0 HB2 PRO A 40 23.930 -0.784 -1.396 1.00 0.00 H new ATOM 0 HB3 PRO A 40 24.278 0.590 -2.426 1.00 0.00 H new ATOM 0 HG2 PRO A 40 24.056 0.482 0.575 1.00 0.00 H new ATOM 0 HG3 PRO A 40 25.239 1.318 -0.412 1.00 0.00 H new ATOM 0 HD2 PRO A 40 23.129 2.629 0.703 1.00 0.00 H new ATOM 0 HD3 PRO A 40 23.809 3.128 -0.833 1.00 0.00 H new ATOM 573 N SER A 41 20.973 -1.495 -1.734 1.00 0.00 N ATOM 574 CA SER A 41 20.181 -2.595 -1.194 1.00 0.00 C ATOM 575 C SER A 41 20.898 -3.927 -1.389 1.00 0.00 C ATOM 576 O SER A 41 20.541 -4.933 -0.777 1.00 0.00 O ATOM 577 CB SER A 41 18.807 -2.639 -1.864 1.00 0.00 C ATOM 578 OG SER A 41 18.927 -2.615 -3.276 1.00 0.00 O ATOM 0 H SER A 41 21.136 -1.546 -2.740 1.00 0.00 H new ATOM 0 HA SER A 41 20.050 -2.426 -0.125 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.278 -3.541 -1.556 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.210 -1.790 -1.532 1.00 0.00 H new ATOM 0 HG SER A 41 18.035 -2.646 -3.681 1.00 0.00 H new ATOM 584 N GLY A 42 21.913 -3.926 -2.248 1.00 0.00 N ATOM 585 CA GLY A 42 22.665 -5.139 -2.510 1.00 0.00 C ATOM 586 C GLY A 42 23.541 -5.025 -3.742 1.00 0.00 C ATOM 587 O GLY A 42 23.891 -3.929 -4.181 1.00 0.00 O ATOM 0 H GLY A 42 22.228 -3.106 -2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.288 -5.370 -1.646 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.973 -5.972 -2.636 1.00 0.00 H new ATOM 591 N PRO A 43 23.910 -6.177 -4.320 1.00 0.00 N ATOM 592 CA PRO A 43 24.756 -6.228 -5.516 1.00 0.00 C ATOM 593 C PRO A 43 24.032 -5.723 -6.760 1.00 0.00 C ATOM 594 O PRO A 43 22.803 -5.738 -6.823 1.00 0.00 O ATOM 595 CB PRO A 43 25.084 -7.716 -5.656 1.00 0.00 C ATOM 596 CG PRO A 43 23.957 -8.418 -4.978 1.00 0.00 C ATOM 597 CD PRO A 43 23.529 -7.520 -3.850 1.00 0.00 C ATOM 0 HA PRO A 43 25.635 -5.591 -5.420 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.159 -8.008 -6.703 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.039 -7.957 -5.189 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.134 -8.594 -5.670 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.273 -9.392 -4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.457 -7.592 -3.664 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.032 -7.777 -2.918 1.00 0.00 H new ATOM 605 N SER A 44 24.802 -5.275 -7.746 1.00 0.00 N ATOM 606 CA SER A 44 24.233 -4.762 -8.987 1.00 0.00 C ATOM 607 C SER A 44 24.128 -5.867 -10.034 1.00 0.00 C ATOM 608 O SER A 44 25.131 -6.464 -10.425 1.00 0.00 O ATOM 609 CB SER A 44 25.086 -3.613 -9.527 1.00 0.00 C ATOM 610 OG SER A 44 24.417 -2.928 -10.571 1.00 0.00 O ATOM 0 H SER A 44 25.821 -5.257 -7.710 1.00 0.00 H new ATOM 0 HA SER A 44 23.231 -4.392 -8.772 1.00 0.00 H new ATOM 0 HB2 SER A 44 25.317 -2.917 -8.720 1.00 0.00 H new ATOM 0 HB3 SER A 44 26.036 -4.002 -9.893 1.00 0.00 H new ATOM 0 HG SER A 44 24.982 -2.197 -10.898 1.00 0.00 H new ATOM 616 N SER A 45 22.906 -6.133 -10.484 1.00 0.00 N ATOM 617 CA SER A 45 22.667 -7.168 -11.482 1.00 0.00 C ATOM 618 C SER A 45 22.851 -6.616 -12.892 1.00 0.00 C ATOM 619 O SER A 45 22.617 -5.434 -13.144 1.00 0.00 O ATOM 620 CB SER A 45 21.257 -7.741 -11.327 1.00 0.00 C ATOM 621 OG SER A 45 21.098 -8.371 -10.067 1.00 0.00 O ATOM 0 H SER A 45 22.066 -5.646 -10.173 1.00 0.00 H new ATOM 0 HA SER A 45 23.394 -7.964 -11.324 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.523 -6.942 -11.433 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.063 -8.460 -12.123 1.00 0.00 H new ATOM 0 HG SER A 45 20.188 -8.727 -9.992 1.00 0.00 H new ATOM 627 N GLY A 46 23.273 -7.481 -13.810 1.00 0.00 N ATOM 628 CA GLY A 46 23.482 -7.062 -15.184 1.00 0.00 C ATOM 629 C GLY A 46 22.279 -7.339 -16.064 1.00 0.00 C ATOM 630 O GLY A 46 22.025 -8.499 -16.382 1.00 0.00 O ATOM 0 H GLY A 46 23.474 -8.464 -13.627 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.706 -5.995 -15.205 1.00 0.00 H new ATOM 0 HA3 GLY A 46 24.352 -7.579 -15.590 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 200 6.787 -3.727 -2.678 1.00 0.00 ZN