USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 267 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 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 65:sc= 0.409 USER MOD Single : A 3 SER OG : rot 66:sc= 0.0421 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0403 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -134:sc= -9.62! (180deg=-16.2!) USER MOD Single : A 11 LYS NZ :NH3+ -122:sc= 0.0572 (180deg=-0.116) USER MOD Single : A 14 TYR OH : rot -179:sc= 0.817 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -164:sc= -2.85 (180deg=-4.01!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0714 X(o=-0.071,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.160 -18.727 -7.244 1.00 0.00 N ATOM 2 CA GLY A 1 2.037 -18.872 -6.336 1.00 0.00 C ATOM 3 C GLY A 1 1.166 -20.064 -6.678 1.00 0.00 C ATOM 4 O GLY A 1 1.483 -21.197 -6.315 1.00 0.00 O ATOM 0 H1 GLY A 1 3.725 -17.898 -6.968 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.753 -19.580 -7.201 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.808 -18.598 -8.214 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.409 -18.978 -5.317 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.433 -17.965 -6.362 1.00 0.00 H new ATOM 8 N SER A 2 0.064 -19.810 -7.376 1.00 0.00 N ATOM 9 CA SER A 2 -0.859 -20.871 -7.762 1.00 0.00 C ATOM 10 C SER A 2 -0.991 -21.906 -6.649 1.00 0.00 C ATOM 11 O SER A 2 -1.011 -23.110 -6.906 1.00 0.00 O ATOM 12 CB SER A 2 -0.383 -21.546 -9.049 1.00 0.00 C ATOM 13 OG SER A 2 0.746 -22.367 -8.807 1.00 0.00 O ATOM 0 H SER A 2 -0.212 -18.878 -7.686 1.00 0.00 H new ATOM 0 HA SER A 2 -1.838 -20.423 -7.936 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.190 -22.147 -9.468 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.132 -20.787 -9.790 1.00 0.00 H new ATOM 0 HG SER A 2 0.490 -23.112 -8.224 1.00 0.00 H new ATOM 19 N SER A 3 -1.082 -21.429 -5.412 1.00 0.00 N ATOM 20 CA SER A 3 -1.209 -22.312 -4.259 1.00 0.00 C ATOM 21 C SER A 3 -2.559 -22.120 -3.574 1.00 0.00 C ATOM 22 O SER A 3 -2.949 -21.000 -3.248 1.00 0.00 O ATOM 23 CB SER A 3 -0.077 -22.051 -3.263 1.00 0.00 C ATOM 24 OG SER A 3 1.072 -22.815 -3.586 1.00 0.00 O ATOM 0 H SER A 3 -1.070 -20.435 -5.182 1.00 0.00 H new ATOM 0 HA SER A 3 -1.143 -23.341 -4.611 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.175 -20.991 -3.264 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.411 -22.298 -2.255 1.00 0.00 H new ATOM 0 HG SER A 3 1.436 -22.512 -4.444 1.00 0.00 H new ATOM 30 N GLY A 4 -3.268 -23.224 -3.358 1.00 0.00 N ATOM 31 CA GLY A 4 -4.566 -23.157 -2.713 1.00 0.00 C ATOM 32 C GLY A 4 -5.659 -22.694 -3.656 1.00 0.00 C ATOM 33 O GLY A 4 -5.621 -22.984 -4.852 1.00 0.00 O ATOM 0 H GLY A 4 -2.967 -24.163 -3.618 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.823 -24.140 -2.318 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.511 -22.477 -1.863 1.00 0.00 H new ATOM 37 N SER A 5 -6.637 -21.972 -3.118 1.00 0.00 N ATOM 38 CA SER A 5 -7.748 -21.472 -3.918 1.00 0.00 C ATOM 39 C SER A 5 -7.250 -20.532 -5.012 1.00 0.00 C ATOM 40 O SER A 5 -6.063 -20.211 -5.077 1.00 0.00 O ATOM 41 CB SER A 5 -8.759 -20.747 -3.029 1.00 0.00 C ATOM 42 OG SER A 5 -9.970 -20.506 -3.724 1.00 0.00 O ATOM 0 H SER A 5 -6.682 -21.720 -2.131 1.00 0.00 H new ATOM 0 HA SER A 5 -8.236 -22.325 -4.390 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.959 -21.344 -2.139 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.337 -19.801 -2.689 1.00 0.00 H new ATOM 0 HG SER A 5 -10.600 -20.043 -3.133 1.00 0.00 H new ATOM 48 N SER A 6 -8.166 -20.095 -5.870 1.00 0.00 N ATOM 49 CA SER A 6 -7.820 -19.195 -6.964 1.00 0.00 C ATOM 50 C SER A 6 -7.317 -17.858 -6.429 1.00 0.00 C ATOM 51 O SER A 6 -6.221 -17.414 -6.769 1.00 0.00 O ATOM 52 CB SER A 6 -9.033 -18.970 -7.870 1.00 0.00 C ATOM 53 OG SER A 6 -8.767 -17.971 -8.839 1.00 0.00 O ATOM 0 H SER A 6 -9.153 -20.349 -5.829 1.00 0.00 H new ATOM 0 HA SER A 6 -7.022 -19.658 -7.544 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.297 -19.903 -8.368 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.892 -18.676 -7.267 1.00 0.00 H new ATOM 0 HG SER A 6 -9.556 -17.847 -9.406 1.00 0.00 H new ATOM 59 N GLY A 7 -8.126 -17.220 -5.589 1.00 0.00 N ATOM 60 CA GLY A 7 -7.747 -15.940 -5.020 1.00 0.00 C ATOM 61 C GLY A 7 -8.527 -14.786 -5.617 1.00 0.00 C ATOM 62 O GLY A 7 -8.342 -14.441 -6.785 1.00 0.00 O ATOM 0 H GLY A 7 -9.038 -17.567 -5.292 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.907 -15.963 -3.942 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.681 -15.776 -5.181 1.00 0.00 H new ATOM 66 N ARG A 8 -9.402 -14.188 -4.816 1.00 0.00 N ATOM 67 CA ARG A 8 -10.216 -13.067 -5.273 1.00 0.00 C ATOM 68 C ARG A 8 -9.987 -11.837 -4.400 1.00 0.00 C ATOM 69 O ARG A 8 -10.647 -11.659 -3.377 1.00 0.00 O ATOM 70 CB ARG A 8 -11.698 -13.447 -5.260 1.00 0.00 C ATOM 71 CG ARG A 8 -12.087 -14.420 -6.361 1.00 0.00 C ATOM 72 CD ARG A 8 -13.528 -14.882 -6.212 1.00 0.00 C ATOM 73 NE ARG A 8 -14.031 -15.507 -7.432 1.00 0.00 N ATOM 74 CZ ARG A 8 -15.043 -16.367 -7.454 1.00 0.00 C ATOM 75 NH1 ARG A 8 -15.658 -16.701 -6.328 1.00 0.00 N ATOM 76 NH2 ARG A 8 -15.444 -16.894 -8.604 1.00 0.00 N ATOM 0 H ARG A 8 -9.566 -14.461 -3.847 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.919 -12.827 -6.294 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -11.943 -13.888 -4.294 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -12.297 -12.542 -5.358 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.955 -13.944 -7.332 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.422 -15.284 -6.337 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.598 -15.590 -5.386 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -14.157 -14.030 -5.955 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.580 -15.270 -8.316 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -15.354 -16.297 -5.442 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -16.435 -17.362 -6.348 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.975 -16.639 -9.473 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -16.221 -17.554 -8.619 1.00 0.00 H new ATOM 90 N ALA A 9 -9.047 -10.992 -4.811 1.00 0.00 N ATOM 91 CA ALA A 9 -8.732 -9.779 -4.068 1.00 0.00 C ATOM 92 C ALA A 9 -7.802 -8.872 -4.866 1.00 0.00 C ATOM 93 O ALA A 9 -7.391 -9.211 -5.975 1.00 0.00 O ATOM 94 CB ALA A 9 -8.107 -10.130 -2.726 1.00 0.00 C ATOM 0 H ALA A 9 -8.490 -11.126 -5.655 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.662 -9.238 -3.893 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.877 -9.214 -2.181 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.806 -10.732 -2.145 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.190 -10.696 -2.889 1.00 0.00 H new ATOM 100 N MET A 10 -7.475 -7.717 -4.294 1.00 0.00 N ATOM 101 CA MET A 10 -6.592 -6.762 -4.954 1.00 0.00 C ATOM 102 C MET A 10 -5.269 -6.638 -4.205 1.00 0.00 C ATOM 103 O MET A 10 -5.246 -6.460 -2.987 1.00 0.00 O ATOM 104 CB MET A 10 -7.268 -5.392 -5.048 1.00 0.00 C ATOM 105 CG MET A 10 -6.793 -4.561 -6.229 1.00 0.00 C ATOM 106 SD MET A 10 -5.003 -4.347 -6.253 1.00 0.00 S ATOM 107 CE MET A 10 -4.713 -3.730 -4.597 1.00 0.00 C ATOM 0 H MET A 10 -7.808 -7.420 -3.377 1.00 0.00 H new ATOM 0 HA MET A 10 -6.387 -7.129 -5.960 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.346 -5.532 -5.123 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.082 -4.840 -4.127 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.110 -5.039 -7.156 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.272 -3.582 -6.195 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.041 -2.873 -4.641 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.660 -3.426 -4.151 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.261 -4.515 -3.990 1.00 0.00 H new ATOM 117 N LYS A 11 -4.167 -6.736 -4.942 1.00 0.00 N ATOM 118 CA LYS A 11 -2.838 -6.634 -4.349 1.00 0.00 C ATOM 119 C LYS A 11 -2.153 -5.337 -4.768 1.00 0.00 C ATOM 120 O LYS A 11 -2.116 -4.997 -5.951 1.00 0.00 O ATOM 121 CB LYS A 11 -1.981 -7.833 -4.760 1.00 0.00 C ATOM 122 CG LYS A 11 -0.510 -7.674 -4.418 1.00 0.00 C ATOM 123 CD LYS A 11 0.266 -8.954 -4.682 1.00 0.00 C ATOM 124 CE LYS A 11 1.767 -8.712 -4.658 1.00 0.00 C ATOM 125 NZ LYS A 11 2.530 -9.977 -4.475 1.00 0.00 N ATOM 0 H LYS A 11 -4.168 -6.886 -5.951 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.950 -6.630 -3.265 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.365 -8.728 -4.270 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.081 -7.989 -5.834 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.084 -6.862 -5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.407 -7.395 -3.369 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.005 -9.700 -3.932 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.022 -9.362 -5.651 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.073 -8.235 -5.589 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.011 -8.021 -3.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.124 -9.904 -3.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.866 -10.770 -4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.134 -10.142 -5.306 1.00 0.00 H new ATOM 139 N CYS A 12 -1.610 -4.618 -3.792 1.00 0.00 N ATOM 140 CA CYS A 12 -0.925 -3.359 -4.059 1.00 0.00 C ATOM 141 C CYS A 12 0.229 -3.565 -5.036 1.00 0.00 C ATOM 142 O CYS A 12 1.018 -4.503 -4.915 1.00 0.00 O ATOM 143 CB CYS A 12 -0.403 -2.752 -2.756 1.00 0.00 C ATOM 144 SG CYS A 12 0.354 -1.107 -2.953 1.00 0.00 S ATOM 0 H CYS A 12 -1.631 -4.886 -2.808 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.641 -2.672 -4.510 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.227 -2.678 -2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.332 -3.429 -2.321 1.00 0.00 H new ATOM 149 N PRO A 13 0.332 -2.668 -6.027 1.00 0.00 N ATOM 150 CA PRO A 13 1.387 -2.729 -7.044 1.00 0.00 C ATOM 151 C PRO A 13 2.762 -2.401 -6.472 1.00 0.00 C ATOM 152 O PRO A 13 3.781 -2.571 -7.143 1.00 0.00 O ATOM 153 CB PRO A 13 0.963 -1.665 -8.060 1.00 0.00 C ATOM 154 CG PRO A 13 0.132 -0.706 -7.279 1.00 0.00 C ATOM 155 CD PRO A 13 -0.572 -1.524 -6.233 1.00 0.00 C ATOM 0 HA PRO A 13 1.486 -3.728 -7.469 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.829 -1.171 -8.501 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.395 -2.105 -8.880 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.752 0.064 -6.820 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.584 -0.196 -7.923 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.720 -0.958 -5.313 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.557 -1.846 -6.571 1.00 0.00 H new ATOM 163 N TYR A 14 2.785 -1.931 -5.230 1.00 0.00 N ATOM 164 CA TYR A 14 4.036 -1.577 -4.569 1.00 0.00 C ATOM 165 C TYR A 14 4.429 -2.637 -3.544 1.00 0.00 C ATOM 166 O TYR A 14 5.527 -3.191 -3.596 1.00 0.00 O ATOM 167 CB TYR A 14 3.909 -0.214 -3.888 1.00 0.00 C ATOM 168 CG TYR A 14 3.982 0.952 -4.847 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.858 1.371 -5.549 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.175 1.634 -5.053 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.920 2.436 -6.427 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.246 2.700 -5.928 1.00 0.00 C ATOM 173 CZ TYR A 14 4.116 3.097 -6.613 1.00 0.00 C ATOM 174 OH TYR A 14 4.183 4.158 -7.487 1.00 0.00 O ATOM 0 H TYR A 14 1.951 -1.786 -4.660 1.00 0.00 H new ATOM 0 HA TYR A 14 4.817 -1.525 -5.328 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.961 -0.173 -3.351 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.701 -0.113 -3.146 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.920 0.855 -5.406 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.062 1.325 -4.520 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.037 2.749 -6.964 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.181 3.220 -6.075 1.00 0.00 H new ATOM 0 HH TYR A 14 5.100 4.503 -7.513 1.00 0.00 H new ATOM 184 N CYS A 15 3.522 -2.914 -2.613 1.00 0.00 N ATOM 185 CA CYS A 15 3.771 -3.907 -1.574 1.00 0.00 C ATOM 186 C CYS A 15 2.766 -5.051 -1.664 1.00 0.00 C ATOM 187 O CYS A 15 1.840 -5.016 -2.474 1.00 0.00 O ATOM 188 CB CYS A 15 3.700 -3.257 -0.191 1.00 0.00 C ATOM 189 SG CYS A 15 2.037 -2.673 0.271 1.00 0.00 S ATOM 0 H CYS A 15 2.608 -2.465 -2.557 1.00 0.00 H new ATOM 0 HA CYS A 15 4.771 -4.313 -1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.041 -3.975 0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.391 -2.414 -0.161 1.00 0.00 H new ATOM 194 N ASP A 16 2.955 -6.064 -0.825 1.00 0.00 N ATOM 195 CA ASP A 16 2.064 -7.218 -0.807 1.00 0.00 C ATOM 196 C ASP A 16 0.992 -7.061 0.266 1.00 0.00 C ATOM 197 O ASP A 16 0.960 -7.811 1.242 1.00 0.00 O ATOM 198 CB ASP A 16 2.862 -8.501 -0.565 1.00 0.00 C ATOM 199 CG ASP A 16 2.193 -9.721 -1.166 1.00 0.00 C ATOM 200 OD1 ASP A 16 0.949 -9.722 -1.275 1.00 0.00 O ATOM 201 OD2 ASP A 16 2.913 -10.675 -1.528 1.00 0.00 O ATOM 0 H ASP A 16 3.717 -6.109 -0.149 1.00 0.00 H new ATOM 0 HA ASP A 16 1.573 -7.282 -1.778 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.859 -8.391 -0.990 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.988 -8.650 0.507 1.00 0.00 H new ATOM 206 N PHE A 17 0.115 -6.080 0.080 1.00 0.00 N ATOM 207 CA PHE A 17 -0.958 -5.822 1.033 1.00 0.00 C ATOM 208 C PHE A 17 -2.317 -5.832 0.338 1.00 0.00 C ATOM 209 O PHE A 17 -2.627 -4.942 -0.454 1.00 0.00 O ATOM 210 CB PHE A 17 -0.738 -4.478 1.730 1.00 0.00 C ATOM 211 CG PHE A 17 0.073 -4.581 2.989 1.00 0.00 C ATOM 212 CD1 PHE A 17 1.348 -5.124 2.965 1.00 0.00 C ATOM 213 CD2 PHE A 17 -0.439 -4.136 4.197 1.00 0.00 C ATOM 214 CE1 PHE A 17 2.098 -5.220 4.123 1.00 0.00 C ATOM 215 CE2 PHE A 17 0.307 -4.229 5.358 1.00 0.00 C ATOM 216 CZ PHE A 17 1.576 -4.773 5.321 1.00 0.00 C ATOM 0 H PHE A 17 0.126 -5.450 -0.722 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.946 -6.616 1.780 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.238 -3.798 1.040 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.707 -4.038 1.966 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.761 -5.476 2.031 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.432 -3.712 4.233 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.091 -5.644 4.091 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.103 -3.876 6.293 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.159 -4.849 6.227 1.00 0.00 H new ATOM 226 N TYR A 18 -3.122 -6.844 0.641 1.00 0.00 N ATOM 227 CA TYR A 18 -4.446 -6.972 0.044 1.00 0.00 C ATOM 228 C TYR A 18 -5.478 -6.169 0.830 1.00 0.00 C ATOM 229 O TYR A 18 -5.579 -6.291 2.051 1.00 0.00 O ATOM 230 CB TYR A 18 -4.863 -8.443 -0.011 1.00 0.00 C ATOM 231 CG TYR A 18 -4.126 -9.242 -1.062 1.00 0.00 C ATOM 232 CD1 TYR A 18 -2.782 -9.558 -0.907 1.00 0.00 C ATOM 233 CD2 TYR A 18 -4.773 -9.680 -2.211 1.00 0.00 C ATOM 234 CE1 TYR A 18 -2.104 -10.287 -1.864 1.00 0.00 C ATOM 235 CE2 TYR A 18 -4.103 -10.411 -3.173 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.769 -10.712 -2.995 1.00 0.00 C ATOM 237 OH TYR A 18 -2.098 -11.438 -3.952 1.00 0.00 O ATOM 0 H TYR A 18 -2.881 -7.588 1.296 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.399 -6.576 -0.970 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.692 -8.897 0.965 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.934 -8.501 -0.207 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.258 -9.228 -0.022 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.817 -9.445 -2.354 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.059 -10.523 -1.728 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.621 -10.745 -4.060 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.711 -11.660 -4.684 1.00 0.00 H new ATOM 247 N PHE A 19 -6.243 -5.346 0.120 1.00 0.00 N ATOM 248 CA PHE A 19 -7.268 -4.522 0.749 1.00 0.00 C ATOM 249 C PHE A 19 -8.664 -5.003 0.366 1.00 0.00 C ATOM 250 O PHE A 19 -8.816 -5.967 -0.383 1.00 0.00 O ATOM 251 CB PHE A 19 -7.093 -3.056 0.345 1.00 0.00 C ATOM 252 CG PHE A 19 -5.792 -2.460 0.802 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.603 -2.794 0.175 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.759 -1.566 1.860 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.404 -2.247 0.593 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.564 -1.015 2.282 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.385 -1.357 1.649 1.00 0.00 C ATOM 0 H PHE A 19 -6.172 -5.232 -0.891 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.156 -4.610 1.830 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.159 -2.976 -0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.916 -2.473 0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.613 -3.490 -0.651 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.677 -1.297 2.360 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.484 -2.515 0.095 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.552 -0.317 3.106 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.450 -0.929 1.979 1.00 0.00 H new ATOM 267 N MET A 20 -9.681 -4.323 0.886 1.00 0.00 N ATOM 268 CA MET A 20 -11.066 -4.681 0.598 1.00 0.00 C ATOM 269 C MET A 20 -11.441 -4.295 -0.829 1.00 0.00 C ATOM 270 O MET A 20 -11.206 -3.166 -1.260 1.00 0.00 O ATOM 271 CB MET A 20 -12.008 -3.995 1.589 1.00 0.00 C ATOM 272 CG MET A 20 -13.311 -4.747 1.808 1.00 0.00 C ATOM 273 SD MET A 20 -14.608 -4.238 0.663 1.00 0.00 S ATOM 274 CE MET A 20 -14.848 -5.749 -0.269 1.00 0.00 C ATOM 0 H MET A 20 -9.573 -3.522 1.508 1.00 0.00 H new ATOM 0 HA MET A 20 -11.166 -5.762 0.701 1.00 0.00 H new ATOM 0 HB2 MET A 20 -11.497 -3.883 2.545 1.00 0.00 H new ATOM 0 HB3 MET A 20 -12.233 -2.991 1.229 1.00 0.00 H new ATOM 0 HG2 MET A 20 -13.132 -5.816 1.696 1.00 0.00 H new ATOM 0 HG3 MET A 20 -13.651 -4.586 2.831 1.00 0.00 H new ATOM 0 HE1 MET A 20 -15.398 -5.529 -1.184 1.00 0.00 H new ATOM 0 HE2 MET A 20 -13.879 -6.178 -0.522 1.00 0.00 H new ATOM 0 HE3 MET A 20 -15.414 -6.461 0.332 1.00 0.00 H new ATOM 284 N LYS A 21 -12.026 -5.240 -1.558 1.00 0.00 N ATOM 285 CA LYS A 21 -12.435 -4.999 -2.937 1.00 0.00 C ATOM 286 C LYS A 21 -12.904 -3.560 -3.122 1.00 0.00 C ATOM 287 O LYS A 21 -12.226 -2.753 -3.758 1.00 0.00 O ATOM 288 CB LYS A 21 -13.553 -5.966 -3.334 1.00 0.00 C ATOM 289 CG LYS A 21 -13.538 -6.341 -4.806 1.00 0.00 C ATOM 290 CD LYS A 21 -14.391 -5.392 -5.632 1.00 0.00 C ATOM 291 CE LYS A 21 -13.574 -4.222 -6.158 1.00 0.00 C ATOM 292 NZ LYS A 21 -12.988 -4.512 -7.496 1.00 0.00 N ATOM 0 H LYS A 21 -12.227 -6.180 -1.217 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.571 -5.166 -3.581 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.467 -6.873 -2.736 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.515 -5.515 -3.092 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.513 -6.326 -5.176 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.905 -7.360 -4.927 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.833 -5.933 -6.468 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.214 -5.018 -5.023 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.207 -3.337 -6.223 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.775 -3.991 -5.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.439 -3.690 -7.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.364 -5.341 -7.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.752 -4.707 -8.175 1.00 0.00 H new ATOM 306 N ASN A 22 -14.066 -3.244 -2.561 1.00 0.00 N ATOM 307 CA ASN A 22 -14.625 -1.900 -2.664 1.00 0.00 C ATOM 308 C ASN A 22 -13.989 -0.967 -1.638 1.00 0.00 C ATOM 309 O ASN A 22 -14.540 -0.744 -0.560 1.00 0.00 O ATOM 310 CB ASN A 22 -16.141 -1.939 -2.464 1.00 0.00 C ATOM 311 CG ASN A 22 -16.804 -0.620 -2.809 1.00 0.00 C ATOM 312 OD1 ASN A 22 -17.137 0.171 -1.926 1.00 0.00 O ATOM 313 ND2 ASN A 22 -16.999 -0.376 -4.100 1.00 0.00 N ATOM 0 H ASN A 22 -14.639 -3.900 -2.030 1.00 0.00 H new ATOM 0 HA ASN A 22 -14.407 -1.518 -3.661 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -16.566 -2.729 -3.083 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -16.361 -2.193 -1.427 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -17.441 0.495 -4.393 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -16.707 -1.060 -4.798 1.00 0.00 H new ATOM 320 N GLY A 23 -12.826 -0.423 -1.981 1.00 0.00 N ATOM 321 CA GLY A 23 -12.134 0.481 -1.080 1.00 0.00 C ATOM 322 C GLY A 23 -11.354 1.550 -1.817 1.00 0.00 C ATOM 323 O GLY A 23 -10.663 1.262 -2.795 1.00 0.00 O ATOM 0 H GLY A 23 -12.350 -0.592 -2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -12.859 0.956 -0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.454 -0.091 -0.449 1.00 0.00 H new ATOM 327 N SER A 24 -11.464 2.790 -1.350 1.00 0.00 N ATOM 328 CA SER A 24 -10.767 3.907 -1.975 1.00 0.00 C ATOM 329 C SER A 24 -9.406 4.133 -1.322 1.00 0.00 C ATOM 330 O SER A 24 -8.437 4.492 -1.990 1.00 0.00 O ATOM 331 CB SER A 24 -11.609 5.181 -1.877 1.00 0.00 C ATOM 332 OG SER A 24 -11.034 6.232 -2.633 1.00 0.00 O ATOM 0 H SER A 24 -12.030 3.046 -0.541 1.00 0.00 H new ATOM 0 HA SER A 24 -10.611 3.663 -3.026 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.619 4.982 -2.235 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.695 5.484 -0.834 1.00 0.00 H new ATOM 0 HG SER A 24 -11.592 7.034 -2.555 1.00 0.00 H new ATOM 338 N ASP A 25 -9.343 3.919 -0.013 1.00 0.00 N ATOM 339 CA ASP A 25 -8.102 4.098 0.732 1.00 0.00 C ATOM 340 C ASP A 25 -6.910 3.579 -0.066 1.00 0.00 C ATOM 341 O ASP A 25 -5.919 4.286 -0.253 1.00 0.00 O ATOM 342 CB ASP A 25 -8.183 3.378 2.079 1.00 0.00 C ATOM 343 CG ASP A 25 -7.096 3.821 3.039 1.00 0.00 C ATOM 344 OD1 ASP A 25 -6.001 4.190 2.566 1.00 0.00 O ATOM 345 OD2 ASP A 25 -7.342 3.802 4.263 1.00 0.00 O ATOM 0 H ASP A 25 -10.136 3.621 0.555 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.962 5.165 0.907 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.158 3.563 2.529 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.105 2.303 1.918 1.00 0.00 H new ATOM 350 N LEU A 26 -7.012 2.339 -0.533 1.00 0.00 N ATOM 351 CA LEU A 26 -5.942 1.724 -1.311 1.00 0.00 C ATOM 352 C LEU A 26 -5.243 2.758 -2.188 1.00 0.00 C ATOM 353 O LEU A 26 -4.015 2.828 -2.221 1.00 0.00 O ATOM 354 CB LEU A 26 -6.500 0.595 -2.179 1.00 0.00 C ATOM 355 CG LEU A 26 -5.556 0.041 -3.247 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.358 -0.638 -2.601 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.293 -0.929 -4.159 1.00 0.00 C ATOM 0 H LEU A 26 -7.825 1.740 -0.386 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.211 1.311 -0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.799 -0.225 -1.526 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.403 0.955 -2.672 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.194 0.873 -3.851 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.698 -1.026 -3.377 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.816 0.084 -1.991 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.701 -1.460 -1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.606 -1.313 -4.913 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.684 -1.758 -3.569 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.118 -0.412 -4.650 1.00 0.00 H new ATOM 369 N GLN A 27 -6.034 3.559 -2.894 1.00 0.00 N ATOM 370 CA GLN A 27 -5.490 4.590 -3.770 1.00 0.00 C ATOM 371 C GLN A 27 -4.509 5.483 -3.017 1.00 0.00 C ATOM 372 O GLN A 27 -3.388 5.711 -3.471 1.00 0.00 O ATOM 373 CB GLN A 27 -6.620 5.437 -4.359 1.00 0.00 C ATOM 374 CG GLN A 27 -6.133 6.684 -5.078 1.00 0.00 C ATOM 375 CD GLN A 27 -5.734 6.411 -6.515 1.00 0.00 C ATOM 376 OE1 GLN A 27 -4.572 6.572 -6.889 1.00 0.00 O ATOM 377 NE2 GLN A 27 -6.697 5.995 -7.329 1.00 0.00 N ATOM 0 H GLN A 27 -7.053 3.514 -2.877 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.955 4.096 -4.581 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.195 4.827 -5.056 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.298 5.731 -3.558 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.919 7.439 -5.060 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.280 7.099 -4.541 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.647 5.875 -6.976 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.487 5.795 -8.307 1.00 0.00 H new ATOM 386 N ARG A 28 -4.939 5.985 -1.864 1.00 0.00 N ATOM 387 CA ARG A 28 -4.099 6.854 -1.049 1.00 0.00 C ATOM 388 C ARG A 28 -2.850 6.116 -0.577 1.00 0.00 C ATOM 389 O ARG A 28 -1.746 6.661 -0.606 1.00 0.00 O ATOM 390 CB ARG A 28 -4.885 7.373 0.157 1.00 0.00 C ATOM 391 CG ARG A 28 -6.147 8.131 -0.218 1.00 0.00 C ATOM 392 CD ARG A 28 -6.665 8.962 0.946 1.00 0.00 C ATOM 393 NE ARG A 28 -7.587 10.005 0.506 1.00 0.00 N ATOM 394 CZ ARG A 28 -8.370 10.690 1.332 1.00 0.00 C ATOM 395 NH1 ARG A 28 -8.342 10.443 2.635 1.00 0.00 N ATOM 396 NH2 ARG A 28 -9.183 11.624 0.856 1.00 0.00 N ATOM 0 H ARG A 28 -5.864 5.805 -1.473 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.789 7.699 -1.664 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.153 6.531 0.795 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.241 8.026 0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.943 8.782 -1.068 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.916 7.426 -0.534 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.169 8.311 1.660 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.824 9.418 1.468 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.632 10.219 -0.490 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.718 9.726 3.005 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.944 10.970 3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.207 11.817 -0.145 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.784 12.149 1.491 1.00 0.00 H new ATOM 410 N HIS A 29 -3.032 4.873 -0.143 1.00 0.00 N ATOM 411 CA HIS A 29 -1.920 4.060 0.335 1.00 0.00 C ATOM 412 C HIS A 29 -0.794 4.020 -0.694 1.00 0.00 C ATOM 413 O HIS A 29 0.368 4.260 -0.366 1.00 0.00 O ATOM 414 CB HIS A 29 -2.394 2.640 0.644 1.00 0.00 C ATOM 415 CG HIS A 29 -1.283 1.638 0.713 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.663 1.281 1.891 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.681 0.916 -0.261 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.273 0.383 1.640 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.282 0.144 0.341 1.00 0.00 N ATOM 0 H HIS A 29 -3.939 4.407 -0.113 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.537 4.514 1.249 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.929 2.643 1.594 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.105 2.329 -0.121 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.891 1.652 2.813 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.915 0.942 -1.315 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.920 -0.077 2.372 1.00 0.00 H new ATOM 427 N ILE A 30 -1.147 3.714 -1.938 1.00 0.00 N ATOM 428 CA ILE A 30 -0.167 3.643 -3.014 1.00 0.00 C ATOM 429 C ILE A 30 0.699 4.898 -3.053 1.00 0.00 C ATOM 430 O ILE A 30 1.914 4.832 -2.869 1.00 0.00 O ATOM 431 CB ILE A 30 -0.846 3.459 -4.384 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.670 2.170 -4.400 1.00 0.00 C ATOM 433 CG2 ILE A 30 0.194 3.443 -5.494 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.267 1.851 -5.752 1.00 0.00 C ATOM 0 H ILE A 30 -2.104 3.511 -2.225 1.00 0.00 H new ATOM 0 HA ILE A 30 0.462 2.776 -2.810 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.518 4.300 -4.555 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.037 1.340 -4.086 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.473 2.253 -3.668 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.302 3.312 -6.456 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.741 4.386 -5.493 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.889 2.620 -5.329 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.837 0.924 -5.688 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -2.926 2.663 -6.059 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.468 1.736 -6.484 1.00 0.00 H new ATOM 446 N TRP A 31 0.064 6.040 -3.292 1.00 0.00 N ATOM 447 CA TRP A 31 0.776 7.312 -3.353 1.00 0.00 C ATOM 448 C TRP A 31 1.820 7.405 -2.246 1.00 0.00 C ATOM 449 O TRP A 31 2.918 7.918 -2.457 1.00 0.00 O ATOM 450 CB TRP A 31 -0.209 8.477 -3.243 1.00 0.00 C ATOM 451 CG TRP A 31 -0.758 8.918 -4.566 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.095 8.947 -5.760 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.082 9.396 -4.828 1.00 0.00 C ATOM 454 NE1 TRP A 31 -0.928 9.414 -6.748 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.152 9.695 -6.202 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.215 9.598 -4.036 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.311 10.186 -6.799 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.364 10.085 -4.629 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.405 10.374 -5.999 1.00 0.00 C ATOM 0 H TRP A 31 -0.942 6.112 -3.447 1.00 0.00 H new ATOM 0 HA TRP A 31 1.288 7.368 -4.314 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.035 8.185 -2.594 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.289 9.321 -2.765 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.932 8.647 -5.906 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -0.676 9.532 -7.729 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.193 9.377 -2.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.345 10.410 -7.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.245 10.246 -4.026 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.319 10.753 -6.433 1.00 0.00 H new ATOM 470 N ALA A 32 1.470 6.906 -1.065 1.00 0.00 N ATOM 471 CA ALA A 32 2.378 6.931 0.075 1.00 0.00 C ATOM 472 C ALA A 32 3.751 6.389 -0.306 1.00 0.00 C ATOM 473 O ALA A 32 4.778 6.977 0.036 1.00 0.00 O ATOM 474 CB ALA A 32 1.795 6.133 1.232 1.00 0.00 C ATOM 0 H ALA A 32 0.564 6.479 -0.873 1.00 0.00 H new ATOM 0 HA ALA A 32 2.500 7.968 0.389 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.484 6.160 2.076 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.840 6.567 1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.643 5.099 0.921 1.00 0.00 H new ATOM 480 N HIS A 33 3.763 5.265 -1.014 1.00 0.00 N ATOM 481 CA HIS A 33 5.012 4.643 -1.441 1.00 0.00 C ATOM 482 C HIS A 33 5.913 5.657 -2.139 1.00 0.00 C ATOM 483 O HIS A 33 7.119 5.699 -1.898 1.00 0.00 O ATOM 484 CB HIS A 33 4.727 3.468 -2.376 1.00 0.00 C ATOM 485 CG HIS A 33 4.174 2.265 -1.675 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.852 1.598 -0.677 1.00 0.00 N ATOM 487 CD2 HIS A 33 3.000 1.611 -1.833 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.119 0.584 -0.252 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.990 0.571 -0.937 1.00 0.00 N ATOM 0 H HIS A 33 2.922 4.766 -1.305 1.00 0.00 H new ATOM 0 HA HIS A 33 5.528 4.275 -0.554 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.022 3.788 -3.143 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.649 3.189 -2.887 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.775 1.848 -0.322 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.217 1.861 -2.533 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.396 -0.115 0.523 1.00 0.00 H new ATOM 497 N GLU A 34 5.319 6.473 -3.005 1.00 0.00 N ATOM 498 CA GLU A 34 6.069 7.485 -3.739 1.00 0.00 C ATOM 499 C GLU A 34 6.267 8.737 -2.889 1.00 0.00 C ATOM 500 O GLU A 34 6.175 9.859 -3.387 1.00 0.00 O ATOM 501 CB GLU A 34 5.346 7.846 -5.038 1.00 0.00 C ATOM 502 CG GLU A 34 5.259 6.694 -6.026 1.00 0.00 C ATOM 503 CD GLU A 34 6.568 6.447 -6.751 1.00 0.00 C ATOM 504 OE1 GLU A 34 7.377 7.393 -6.852 1.00 0.00 O ATOM 505 OE2 GLU A 34 6.782 5.309 -7.216 1.00 0.00 O ATOM 0 H GLU A 34 4.321 6.453 -3.215 1.00 0.00 H new ATOM 0 HA GLU A 34 7.048 7.071 -3.980 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.338 8.187 -4.801 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.862 8.681 -5.511 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.965 5.788 -5.497 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.478 6.905 -6.756 1.00 0.00 H new ATOM 512 N GLY A 35 6.539 8.536 -1.603 1.00 0.00 N ATOM 513 CA GLY A 35 6.745 9.657 -0.705 1.00 0.00 C ATOM 514 C GLY A 35 5.632 10.683 -0.793 1.00 0.00 C ATOM 515 O GLY A 35 5.883 11.862 -1.040 1.00 0.00 O ATOM 0 H GLY A 35 6.620 7.617 -1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.816 9.290 0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.696 10.136 -0.939 1.00 0.00 H new ATOM 519 N VAL A 36 4.397 10.233 -0.591 1.00 0.00 N ATOM 520 CA VAL A 36 3.242 11.120 -0.650 1.00 0.00 C ATOM 521 C VAL A 36 2.505 11.151 0.685 1.00 0.00 C ATOM 522 O VAL A 36 2.587 10.210 1.474 1.00 0.00 O ATOM 523 CB VAL A 36 2.260 10.690 -1.756 1.00 0.00 C ATOM 524 CG1 VAL A 36 1.035 11.592 -1.762 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.948 10.702 -3.112 1.00 0.00 C ATOM 0 H VAL A 36 4.171 9.260 -0.385 1.00 0.00 H new ATOM 0 HA VAL A 36 3.619 12.117 -0.877 1.00 0.00 H new ATOM 0 HB VAL A 36 1.930 9.672 -1.550 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.352 11.273 -2.550 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.531 11.528 -0.797 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.342 12.622 -1.943 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.240 10.396 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.307 11.708 -3.329 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.791 10.011 -3.099 1.00 0.00 H new ATOM 535 N LYS A 37 1.785 12.240 0.931 1.00 0.00 N ATOM 536 CA LYS A 37 1.030 12.395 2.169 1.00 0.00 C ATOM 537 C LYS A 37 -0.327 11.708 2.069 1.00 0.00 C ATOM 538 O LYS A 37 -0.695 10.966 2.979 1.00 0.00 O ATOM 539 CB LYS A 37 0.840 13.879 2.492 1.00 0.00 C ATOM 540 CG LYS A 37 -0.430 14.174 3.271 1.00 0.00 C ATOM 541 CD LYS A 37 -0.377 13.580 4.669 1.00 0.00 C ATOM 542 CE LYS A 37 -1.647 13.881 5.450 1.00 0.00 C ATOM 543 NZ LYS A 37 -1.479 13.614 6.906 1.00 0.00 N ATOM 0 H LYS A 37 1.708 13.029 0.289 1.00 0.00 H new ATOM 0 HA LYS A 37 1.597 11.924 2.972 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.698 14.230 3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.825 14.446 1.561 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.575 15.252 3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.289 13.770 2.735 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.237 12.501 4.602 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.484 13.981 5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.926 14.924 5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.465 13.274 5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.366 13.831 7.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.238 12.613 7.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.716 14.211 7.283 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.451 -0.697 -0.927 1.00 0.00 ZN