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 Set 1.1: A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0962 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 16:sc= 0.449 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -148:sc= -6.14! (180deg=-8.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.0248 (180deg=-0.0248) USER MOD Single : A 14 TYR OH : rot 30:sc= 0 USER MOD Single : A 18 TYR OH : rot 92:sc= 0.00558 USER MOD Single : A 22 ASN :FLIP amide:sc= -0.46 F(o=-2.2,f=-0.46) USER MOD Single : A 24 SER OG : rot 180:sc= -0.187 USER MOD Single : A 27 GLN : amide:sc= 0.997 K(o=1,f=-2.2!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.289 -13.898 8.901 1.00 0.00 N ATOM 2 CA GLY A 1 -2.622 -13.810 9.468 1.00 0.00 C ATOM 3 C GLY A 1 -3.563 -14.855 8.902 1.00 0.00 C ATOM 4 O GLY A 1 -3.143 -15.736 8.151 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.618 -14.196 9.637 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.286 -14.594 8.128 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.007 -12.968 8.531 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.562 -13.928 10.550 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.030 -12.817 9.278 1.00 0.00 H new ATOM 8 N SER A 2 -4.838 -14.759 9.264 1.00 0.00 N ATOM 9 CA SER A 2 -5.840 -15.708 8.791 1.00 0.00 C ATOM 10 C SER A 2 -6.243 -15.400 7.352 1.00 0.00 C ATOM 11 O SER A 2 -6.045 -14.287 6.865 1.00 0.00 O ATOM 12 CB SER A 2 -7.073 -15.673 9.696 1.00 0.00 C ATOM 13 OG SER A 2 -7.631 -14.371 9.748 1.00 0.00 O ATOM 0 H SER A 2 -5.202 -14.034 9.883 1.00 0.00 H new ATOM 0 HA SER A 2 -5.403 -16.706 8.822 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.819 -16.377 9.327 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.800 -15.995 10.701 1.00 0.00 H new ATOM 0 HG SER A 2 -8.419 -14.376 10.331 1.00 0.00 H new ATOM 19 N SER A 3 -6.809 -16.395 6.677 1.00 0.00 N ATOM 20 CA SER A 3 -7.236 -16.234 5.293 1.00 0.00 C ATOM 21 C SER A 3 -8.093 -17.415 4.847 1.00 0.00 C ATOM 22 O SER A 3 -7.689 -18.571 4.970 1.00 0.00 O ATOM 23 CB SER A 3 -6.021 -16.096 4.374 1.00 0.00 C ATOM 24 OG SER A 3 -5.314 -17.321 4.276 1.00 0.00 O ATOM 0 H SER A 3 -6.982 -17.322 7.067 1.00 0.00 H new ATOM 0 HA SER A 3 -7.836 -15.327 5.228 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.345 -15.779 3.383 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.358 -15.320 4.756 1.00 0.00 H new ATOM 0 HG SER A 3 -5.878 -18.052 4.605 1.00 0.00 H new ATOM 30 N GLY A 4 -9.281 -17.115 4.330 1.00 0.00 N ATOM 31 CA GLY A 4 -10.177 -18.162 3.874 1.00 0.00 C ATOM 32 C GLY A 4 -10.615 -17.965 2.436 1.00 0.00 C ATOM 33 O GLY A 4 -10.454 -16.882 1.874 1.00 0.00 O ATOM 0 H GLY A 4 -9.639 -16.166 4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.681 -19.128 3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.056 -18.189 4.518 1.00 0.00 H new ATOM 37 N SER A 5 -11.169 -19.015 1.839 1.00 0.00 N ATOM 38 CA SER A 5 -11.626 -18.954 0.455 1.00 0.00 C ATOM 39 C SER A 5 -12.898 -18.121 0.340 1.00 0.00 C ATOM 40 O SER A 5 -14.007 -18.656 0.354 1.00 0.00 O ATOM 41 CB SER A 5 -11.875 -20.364 -0.084 1.00 0.00 C ATOM 42 OG SER A 5 -10.667 -21.102 -0.161 1.00 0.00 O ATOM 0 H SER A 5 -11.312 -19.918 2.291 1.00 0.00 H new ATOM 0 HA SER A 5 -10.846 -18.478 -0.139 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.582 -20.884 0.562 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.331 -20.304 -1.072 1.00 0.00 H new ATOM 0 HG SER A 5 -10.854 -22.000 -0.507 1.00 0.00 H new ATOM 48 N SER A 6 -12.730 -16.807 0.226 1.00 0.00 N ATOM 49 CA SER A 6 -13.864 -15.898 0.112 1.00 0.00 C ATOM 50 C SER A 6 -13.639 -14.887 -1.009 1.00 0.00 C ATOM 51 O SER A 6 -13.176 -13.773 -0.771 1.00 0.00 O ATOM 52 CB SER A 6 -14.093 -15.167 1.436 1.00 0.00 C ATOM 53 OG SER A 6 -15.167 -14.248 1.331 1.00 0.00 O ATOM 0 H SER A 6 -11.819 -16.348 0.210 1.00 0.00 H new ATOM 0 HA SER A 6 -14.749 -16.488 -0.127 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.305 -15.891 2.223 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.185 -14.638 1.725 1.00 0.00 H new ATOM 0 HG SER A 6 -15.295 -13.794 2.190 1.00 0.00 H new ATOM 59 N GLY A 7 -13.972 -15.286 -2.233 1.00 0.00 N ATOM 60 CA GLY A 7 -13.800 -14.405 -3.373 1.00 0.00 C ATOM 61 C GLY A 7 -12.340 -14.156 -3.697 1.00 0.00 C ATOM 62 O GLY A 7 -11.490 -15.016 -3.468 1.00 0.00 O ATOM 0 H GLY A 7 -14.358 -16.204 -2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.293 -14.840 -4.242 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.292 -13.453 -3.171 1.00 0.00 H new ATOM 66 N ARG A 8 -12.048 -12.975 -4.234 1.00 0.00 N ATOM 67 CA ARG A 8 -10.682 -12.617 -4.594 1.00 0.00 C ATOM 68 C ARG A 8 -10.254 -11.332 -3.890 1.00 0.00 C ATOM 69 O ARG A 8 -11.089 -10.576 -3.394 1.00 0.00 O ATOM 70 CB ARG A 8 -10.559 -12.445 -6.109 1.00 0.00 C ATOM 71 CG ARG A 8 -10.830 -13.721 -6.890 1.00 0.00 C ATOM 72 CD ARG A 8 -11.150 -13.425 -8.347 1.00 0.00 C ATOM 73 NE ARG A 8 -10.958 -14.596 -9.198 1.00 0.00 N ATOM 74 CZ ARG A 8 -11.868 -15.552 -9.348 1.00 0.00 C ATOM 75 NH1 ARG A 8 -13.026 -15.476 -8.707 1.00 0.00 N ATOM 76 NH2 ARG A 8 -11.620 -16.587 -10.140 1.00 0.00 N ATOM 0 H ARG A 8 -12.739 -12.251 -4.429 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.025 -13.425 -4.272 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -11.256 -11.673 -6.436 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.556 -12.090 -6.346 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.960 -14.375 -6.833 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.663 -14.257 -6.435 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.181 -13.082 -8.429 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.515 -12.612 -8.700 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.077 -14.685 -9.705 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.220 -14.682 -8.097 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.723 -16.212 -8.824 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.730 -16.649 -10.634 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.319 -17.321 -10.255 1.00 0.00 H new ATOM 90 N ALA A 9 -8.947 -11.093 -3.849 1.00 0.00 N ATOM 91 CA ALA A 9 -8.408 -9.900 -3.208 1.00 0.00 C ATOM 92 C ALA A 9 -7.612 -9.057 -4.197 1.00 0.00 C ATOM 93 O ALA A 9 -7.292 -9.509 -5.296 1.00 0.00 O ATOM 94 CB ALA A 9 -7.538 -10.287 -2.021 1.00 0.00 C ATOM 0 H ALA A 9 -8.242 -11.710 -4.252 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.245 -9.300 -2.851 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.142 -9.387 -1.551 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.136 -10.841 -1.297 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.712 -10.911 -2.363 1.00 0.00 H new ATOM 100 N MET A 10 -7.295 -7.829 -3.800 1.00 0.00 N ATOM 101 CA MET A 10 -6.535 -6.922 -4.653 1.00 0.00 C ATOM 102 C MET A 10 -5.093 -6.803 -4.171 1.00 0.00 C ATOM 103 O MET A 10 -4.839 -6.442 -3.022 1.00 0.00 O ATOM 104 CB MET A 10 -7.192 -5.541 -4.679 1.00 0.00 C ATOM 105 CG MET A 10 -6.976 -4.789 -5.982 1.00 0.00 C ATOM 106 SD MET A 10 -5.233 -4.656 -6.426 1.00 0.00 S ATOM 107 CE MET A 10 -4.574 -3.847 -4.970 1.00 0.00 C ATOM 0 H MET A 10 -7.552 -7.439 -2.893 1.00 0.00 H new ATOM 0 HA MET A 10 -6.529 -7.332 -5.663 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.262 -5.654 -4.507 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.798 -4.945 -3.856 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.513 -5.296 -6.783 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.402 -3.790 -5.895 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.739 -3.207 -5.256 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.353 -3.242 -4.506 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.228 -4.599 -4.261 1.00 0.00 H new ATOM 117 N LYS A 11 -4.151 -7.109 -5.057 1.00 0.00 N ATOM 118 CA LYS A 11 -2.733 -7.036 -4.723 1.00 0.00 C ATOM 119 C LYS A 11 -2.165 -5.661 -5.060 1.00 0.00 C ATOM 120 O LYS A 11 -2.322 -5.171 -6.179 1.00 0.00 O ATOM 121 CB LYS A 11 -1.955 -8.119 -5.472 1.00 0.00 C ATOM 122 CG LYS A 11 -0.544 -8.326 -4.950 1.00 0.00 C ATOM 123 CD LYS A 11 0.127 -9.518 -5.611 1.00 0.00 C ATOM 124 CE LYS A 11 1.310 -10.016 -4.795 1.00 0.00 C ATOM 125 NZ LYS A 11 2.496 -9.128 -4.938 1.00 0.00 N ATOM 0 H LYS A 11 -4.344 -7.410 -6.012 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.629 -7.200 -3.650 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.501 -9.060 -5.403 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.907 -7.855 -6.529 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.047 -7.428 -5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.573 -8.476 -3.871 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.597 -10.323 -5.732 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.464 -9.239 -6.609 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.026 -10.077 -3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.572 -11.025 -5.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.280 -9.502 -4.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.783 -9.090 -5.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.255 -8.171 -4.610 1.00 0.00 H new ATOM 139 N CYS A 12 -1.504 -5.044 -4.087 1.00 0.00 N ATOM 140 CA CYS A 12 -0.912 -3.726 -4.281 1.00 0.00 C ATOM 141 C CYS A 12 0.115 -3.752 -5.410 1.00 0.00 C ATOM 142 O CYS A 12 0.949 -4.652 -5.504 1.00 0.00 O ATOM 143 CB CYS A 12 -0.251 -3.246 -2.987 1.00 0.00 C ATOM 144 SG CYS A 12 0.416 -1.553 -3.077 1.00 0.00 S ATOM 0 H CYS A 12 -1.365 -5.436 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.708 -3.034 -4.554 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.981 -3.295 -2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.557 -3.930 -2.729 1.00 0.00 H new ATOM 149 N PRO A 13 0.053 -2.740 -6.288 1.00 0.00 N ATOM 150 CA PRO A 13 0.969 -2.623 -7.426 1.00 0.00 C ATOM 151 C PRO A 13 2.393 -2.289 -6.992 1.00 0.00 C ATOM 152 O PRO A 13 3.339 -2.441 -7.765 1.00 0.00 O ATOM 153 CB PRO A 13 0.376 -1.472 -8.243 1.00 0.00 C ATOM 154 CG PRO A 13 -0.385 -0.659 -7.254 1.00 0.00 C ATOM 155 CD PRO A 13 -0.916 -1.632 -6.238 1.00 0.00 C ATOM 0 HA PRO A 13 1.052 -3.558 -7.980 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.158 -0.883 -8.722 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.275 -1.843 -9.035 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.258 0.085 -6.783 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.198 -0.117 -7.737 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.967 -1.187 -5.244 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.922 -1.967 -6.490 1.00 0.00 H new ATOM 163 N TYR A 14 2.537 -1.834 -5.753 1.00 0.00 N ATOM 164 CA TYR A 14 3.845 -1.477 -5.217 1.00 0.00 C ATOM 165 C TYR A 14 4.384 -2.583 -4.314 1.00 0.00 C ATOM 166 O TYR A 14 5.477 -3.105 -4.537 1.00 0.00 O ATOM 167 CB TYR A 14 3.759 -0.164 -4.438 1.00 0.00 C ATOM 168 CG TYR A 14 3.797 1.066 -5.318 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.645 1.538 -5.934 1.00 0.00 C ATOM 170 CD2 TYR A 14 4.985 1.754 -5.534 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.675 2.660 -6.740 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.024 2.877 -6.336 1.00 0.00 C ATOM 173 CZ TYR A 14 3.866 3.327 -6.937 1.00 0.00 C ATOM 174 OH TYR A 14 3.901 4.445 -7.738 1.00 0.00 O ATOM 0 H TYR A 14 1.764 -1.704 -5.100 1.00 0.00 H new ATOM 0 HA TYR A 14 4.531 -1.350 -6.055 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.837 -0.156 -3.856 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.584 -0.118 -3.728 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.710 1.019 -5.780 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.893 1.404 -5.066 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.771 3.013 -7.213 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.956 3.401 -6.492 1.00 0.00 H new ATOM 0 HH TYR A 14 3.036 4.903 -7.698 1.00 0.00 H new ATOM 184 N CYS A 15 3.609 -2.935 -3.294 1.00 0.00 N ATOM 185 CA CYS A 15 4.006 -3.978 -2.356 1.00 0.00 C ATOM 186 C CYS A 15 3.105 -5.202 -2.490 1.00 0.00 C ATOM 187 O CYS A 15 2.244 -5.258 -3.368 1.00 0.00 O ATOM 188 CB CYS A 15 3.956 -3.448 -0.921 1.00 0.00 C ATOM 189 SG CYS A 15 2.299 -2.919 -0.382 1.00 0.00 S ATOM 0 H CYS A 15 2.702 -2.513 -3.096 1.00 0.00 H new ATOM 0 HA CYS A 15 5.028 -4.274 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.316 -4.224 -0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.642 -2.605 -0.832 1.00 0.00 H new ATOM 194 N ASP A 16 3.310 -6.179 -1.614 1.00 0.00 N ATOM 195 CA ASP A 16 2.516 -7.402 -1.633 1.00 0.00 C ATOM 196 C ASP A 16 1.466 -7.385 -0.526 1.00 0.00 C ATOM 197 O ASP A 16 1.297 -8.366 0.198 1.00 0.00 O ATOM 198 CB ASP A 16 3.420 -8.625 -1.476 1.00 0.00 C ATOM 199 CG ASP A 16 2.744 -9.906 -1.926 1.00 0.00 C ATOM 200 OD1 ASP A 16 1.568 -10.115 -1.563 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.392 -10.699 -2.641 1.00 0.00 O ATOM 0 H ASP A 16 4.019 -6.148 -0.882 1.00 0.00 H new ATOM 0 HA ASP A 16 2.005 -7.459 -2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.332 -8.476 -2.055 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.717 -8.722 -0.432 1.00 0.00 H new ATOM 206 N PHE A 17 0.763 -6.264 -0.401 1.00 0.00 N ATOM 207 CA PHE A 17 -0.269 -6.118 0.619 1.00 0.00 C ATOM 208 C PHE A 17 -1.660 -6.135 -0.009 1.00 0.00 C ATOM 209 O PHE A 17 -1.900 -5.489 -1.029 1.00 0.00 O ATOM 210 CB PHE A 17 -0.065 -4.818 1.399 1.00 0.00 C ATOM 211 CG PHE A 17 0.998 -4.914 2.456 1.00 0.00 C ATOM 212 CD1 PHE A 17 2.265 -5.379 2.143 1.00 0.00 C ATOM 213 CD2 PHE A 17 0.730 -4.540 3.763 1.00 0.00 C ATOM 214 CE1 PHE A 17 3.246 -5.468 3.113 1.00 0.00 C ATOM 215 CE2 PHE A 17 1.706 -4.627 4.737 1.00 0.00 C ATOM 216 CZ PHE A 17 2.965 -5.092 4.412 1.00 0.00 C ATOM 0 H PHE A 17 0.889 -5.443 -0.993 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.189 -6.961 1.305 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.198 -4.023 0.702 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.007 -4.533 1.867 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.489 -5.676 1.129 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.253 -4.176 4.023 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.230 -5.831 2.856 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.484 -4.332 5.752 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.729 -5.162 5.172 1.00 0.00 H new ATOM 226 N TYR A 18 -2.572 -6.878 0.608 1.00 0.00 N ATOM 227 CA TYR A 18 -3.938 -6.982 0.109 1.00 0.00 C ATOM 228 C TYR A 18 -4.882 -6.097 0.917 1.00 0.00 C ATOM 229 O TYR A 18 -4.875 -6.124 2.148 1.00 0.00 O ATOM 230 CB TYR A 18 -4.413 -8.435 0.162 1.00 0.00 C ATOM 231 CG TYR A 18 -3.472 -9.405 -0.518 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.163 -9.274 -1.867 1.00 0.00 C ATOM 233 CD2 TYR A 18 -2.892 -10.451 0.188 1.00 0.00 C ATOM 234 CE1 TYR A 18 -2.305 -10.158 -2.492 1.00 0.00 C ATOM 235 CE2 TYR A 18 -2.032 -11.339 -0.429 1.00 0.00 C ATOM 236 CZ TYR A 18 -1.742 -11.188 -1.769 1.00 0.00 C ATOM 237 OH TYR A 18 -0.886 -12.070 -2.387 1.00 0.00 O ATOM 0 H TYR A 18 -2.390 -7.417 1.455 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.947 -6.641 -0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.536 -8.731 1.204 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.395 -8.505 -0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.601 -8.467 -2.436 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.117 -10.572 1.237 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.077 -10.043 -3.541 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.589 -12.147 0.135 1.00 0.00 H new ATOM 0 HH TYR A 18 0.037 -11.756 -2.285 1.00 0.00 H new ATOM 247 N PHE A 19 -5.694 -5.314 0.216 1.00 0.00 N ATOM 248 CA PHE A 19 -6.645 -4.420 0.866 1.00 0.00 C ATOM 249 C PHE A 19 -8.080 -4.860 0.593 1.00 0.00 C ATOM 250 O PHE A 19 -8.318 -5.801 -0.164 1.00 0.00 O ATOM 251 CB PHE A 19 -6.439 -2.983 0.382 1.00 0.00 C ATOM 252 CG PHE A 19 -5.086 -2.425 0.718 1.00 0.00 C ATOM 253 CD1 PHE A 19 -3.937 -3.003 0.203 1.00 0.00 C ATOM 254 CD2 PHE A 19 -4.963 -1.323 1.549 1.00 0.00 C ATOM 255 CE1 PHE A 19 -2.690 -2.492 0.510 1.00 0.00 C ATOM 256 CE2 PHE A 19 -3.719 -0.807 1.858 1.00 0.00 C ATOM 257 CZ PHE A 19 -2.581 -1.393 1.339 1.00 0.00 C ATOM 0 H PHE A 19 -5.713 -5.280 -0.803 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.469 -4.463 1.941 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.579 -2.948 -0.698 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.206 -2.346 0.823 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.017 -3.863 -0.446 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.849 -0.862 1.960 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.802 -2.952 0.102 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.637 0.054 2.505 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.608 -0.992 1.581 1.00 0.00 H new ATOM 267 N MET A 20 -9.032 -4.174 1.217 1.00 0.00 N ATOM 268 CA MET A 20 -10.444 -4.493 1.041 1.00 0.00 C ATOM 269 C MET A 20 -11.007 -3.803 -0.197 1.00 0.00 C ATOM 270 O MET A 20 -10.377 -2.910 -0.764 1.00 0.00 O ATOM 271 CB MET A 20 -11.241 -4.077 2.278 1.00 0.00 C ATOM 272 CG MET A 20 -12.684 -4.553 2.260 1.00 0.00 C ATOM 273 SD MET A 20 -13.541 -4.234 3.814 1.00 0.00 S ATOM 274 CE MET A 20 -14.822 -3.107 3.270 1.00 0.00 C ATOM 0 H MET A 20 -8.851 -3.394 1.849 1.00 0.00 H new ATOM 0 HA MET A 20 -10.533 -5.571 0.906 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.748 -4.471 3.167 1.00 0.00 H new ATOM 0 HB3 MET A 20 -11.227 -2.990 2.361 1.00 0.00 H new ATOM 0 HG2 MET A 20 -13.216 -4.057 1.448 1.00 0.00 H new ATOM 0 HG3 MET A 20 -12.707 -5.622 2.050 1.00 0.00 H new ATOM 0 HE1 MET A 20 -15.438 -2.818 4.122 1.00 0.00 H new ATOM 0 HE2 MET A 20 -14.364 -2.219 2.835 1.00 0.00 H new ATOM 0 HE3 MET A 20 -15.445 -3.598 2.522 1.00 0.00 H new ATOM 284 N LYS A 21 -12.198 -4.221 -0.612 1.00 0.00 N ATOM 285 CA LYS A 21 -12.848 -3.643 -1.783 1.00 0.00 C ATOM 286 C LYS A 21 -13.455 -2.283 -1.452 1.00 0.00 C ATOM 287 O LYS A 21 -14.606 -2.009 -1.788 1.00 0.00 O ATOM 288 CB LYS A 21 -13.935 -4.585 -2.305 1.00 0.00 C ATOM 289 CG LYS A 21 -15.098 -4.765 -1.345 1.00 0.00 C ATOM 290 CD LYS A 21 -14.859 -5.924 -0.392 1.00 0.00 C ATOM 291 CE LYS A 21 -16.167 -6.570 0.038 1.00 0.00 C ATOM 292 NZ LYS A 21 -16.730 -5.926 1.257 1.00 0.00 N ATOM 0 H LYS A 21 -12.733 -4.959 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.093 -3.506 -2.557 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.313 -4.200 -3.252 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.491 -5.559 -2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.246 -3.848 -0.775 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -16.014 -4.940 -1.910 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.225 -6.668 -0.874 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.321 -5.569 0.487 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.890 -6.502 -0.775 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.002 -7.630 0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.621 -6.395 1.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.051 -6.013 2.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.911 -4.920 1.066 1.00 0.00 H new ATOM 306 N ASN A 22 -12.672 -1.436 -0.792 1.00 0.00 N ATOM 307 CA ASN A 22 -13.132 -0.104 -0.417 1.00 0.00 C ATOM 308 C ASN A 22 -12.912 0.888 -1.555 1.00 0.00 C ATOM 309 O ASN A 22 -13.856 1.511 -2.041 1.00 0.00 O ATOM 310 CB ASN A 22 -12.403 0.375 0.840 1.00 0.00 C ATOM 311 CG ASN A 22 -13.029 1.624 1.431 1.00 0.00 C ATOM 312 OD1 ASN A 22 -12.334 2.749 1.307 1.00 0.00 O flip ATOM 313 ND2 ASN A 22 -14.124 1.577 1.991 1.00 0.00 N flip ATOM 0 H ASN A 22 -11.716 -1.648 -0.506 1.00 0.00 H new ATOM 0 HA ASN A 22 -14.201 -0.161 -0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.410 -0.420 1.586 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -11.359 0.575 0.597 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -14.622 0.690 2.063 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.533 2.425 2.383 1.00 0.00 H new ATOM 320 N GLY A 23 -11.659 1.030 -1.976 1.00 0.00 N ATOM 321 CA GLY A 23 -11.337 1.948 -3.054 1.00 0.00 C ATOM 322 C GLY A 23 -10.383 3.042 -2.618 1.00 0.00 C ATOM 323 O GLY A 23 -9.176 2.819 -2.519 1.00 0.00 O ATOM 0 H GLY A 23 -10.861 0.526 -1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.894 1.392 -3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.255 2.399 -3.429 1.00 0.00 H new ATOM 327 N SER A 24 -10.924 4.228 -2.359 1.00 0.00 N ATOM 328 CA SER A 24 -10.111 5.363 -1.938 1.00 0.00 C ATOM 329 C SER A 24 -8.948 4.903 -1.063 1.00 0.00 C ATOM 330 O SER A 24 -7.792 5.236 -1.322 1.00 0.00 O ATOM 331 CB SER A 24 -10.967 6.376 -1.176 1.00 0.00 C ATOM 332 OG SER A 24 -11.509 5.803 0.001 1.00 0.00 O ATOM 0 H SER A 24 -11.921 4.428 -2.433 1.00 0.00 H new ATOM 0 HA SER A 24 -9.706 5.839 -2.831 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.362 7.245 -0.916 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.774 6.730 -1.817 1.00 0.00 H new ATOM 0 HG SER A 24 -12.051 6.471 0.471 1.00 0.00 H new ATOM 338 N ASP A 25 -9.265 4.136 -0.025 1.00 0.00 N ATOM 339 CA ASP A 25 -8.248 3.629 0.889 1.00 0.00 C ATOM 340 C ASP A 25 -7.024 3.139 0.122 1.00 0.00 C ATOM 341 O ASP A 25 -5.890 3.488 0.452 1.00 0.00 O ATOM 342 CB ASP A 25 -8.818 2.496 1.742 1.00 0.00 C ATOM 343 CG ASP A 25 -9.818 2.991 2.769 1.00 0.00 C ATOM 344 OD1 ASP A 25 -10.368 4.095 2.576 1.00 0.00 O ATOM 345 OD2 ASP A 25 -10.049 2.275 3.766 1.00 0.00 O ATOM 0 H ASP A 25 -10.218 3.852 0.204 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.942 4.446 1.542 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.300 1.764 1.094 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.002 1.983 2.251 1.00 0.00 H new ATOM 350 N LEU A 26 -7.260 2.327 -0.903 1.00 0.00 N ATOM 351 CA LEU A 26 -6.177 1.787 -1.717 1.00 0.00 C ATOM 352 C LEU A 26 -5.466 2.898 -2.483 1.00 0.00 C ATOM 353 O LEU A 26 -4.237 2.951 -2.518 1.00 0.00 O ATOM 354 CB LEU A 26 -6.719 0.743 -2.695 1.00 0.00 C ATOM 355 CG LEU A 26 -5.814 0.399 -3.879 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.559 -0.315 -3.401 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.563 -0.456 -4.891 1.00 0.00 C ATOM 0 H LEU A 26 -8.192 2.028 -1.190 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.457 1.312 -1.051 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.923 -0.173 -2.141 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.673 1.099 -3.084 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.516 1.327 -4.367 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.927 -0.552 -4.257 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.012 0.331 -2.714 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.837 -1.236 -2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.904 -0.691 -5.727 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.890 -1.380 -4.415 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.432 0.091 -5.257 1.00 0.00 H new ATOM 369 N GLN A 27 -6.247 3.783 -3.093 1.00 0.00 N ATOM 370 CA GLN A 27 -5.691 4.894 -3.857 1.00 0.00 C ATOM 371 C GLN A 27 -4.761 5.738 -2.992 1.00 0.00 C ATOM 372 O GLN A 27 -3.712 6.192 -3.450 1.00 0.00 O ATOM 373 CB GLN A 27 -6.814 5.766 -4.420 1.00 0.00 C ATOM 374 CG GLN A 27 -6.323 7.062 -5.045 1.00 0.00 C ATOM 375 CD GLN A 27 -6.011 6.916 -6.521 1.00 0.00 C ATOM 376 OE1 GLN A 27 -6.499 6.000 -7.183 1.00 0.00 O ATOM 377 NE2 GLN A 27 -5.193 7.821 -7.046 1.00 0.00 N ATOM 0 H GLN A 27 -7.266 3.753 -3.073 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.113 4.480 -4.683 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.364 5.197 -5.169 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.516 6.001 -3.620 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.080 7.835 -4.912 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.429 7.398 -4.520 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.811 8.564 -6.461 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.947 7.773 -8.035 1.00 0.00 H new ATOM 386 N ARG A 28 -5.152 5.944 -1.738 1.00 0.00 N ATOM 387 CA ARG A 28 -4.353 6.735 -0.810 1.00 0.00 C ATOM 388 C ARG A 28 -3.075 5.996 -0.426 1.00 0.00 C ATOM 389 O ARG A 28 -1.983 6.566 -0.454 1.00 0.00 O ATOM 390 CB ARG A 28 -5.165 7.058 0.446 1.00 0.00 C ATOM 391 CG ARG A 28 -4.735 8.344 1.135 1.00 0.00 C ATOM 392 CD ARG A 28 -5.883 8.971 1.910 1.00 0.00 C ATOM 393 NE ARG A 28 -6.042 8.372 3.233 1.00 0.00 N ATOM 394 CZ ARG A 28 -7.150 8.478 3.959 1.00 0.00 C ATOM 395 NH1 ARG A 28 -8.190 9.154 3.493 1.00 0.00 N ATOM 396 NH2 ARG A 28 -7.218 7.905 5.154 1.00 0.00 N ATOM 0 H ARG A 28 -6.016 5.574 -1.342 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.078 7.665 -1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.219 7.134 0.178 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.074 6.231 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.908 8.136 1.813 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.367 9.051 0.391 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.707 10.042 2.016 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.808 8.854 1.346 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.260 7.844 3.620 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.142 9.595 2.574 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.039 9.233 4.053 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.420 7.383 5.515 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.069 7.987 5.711 1.00 0.00 H new ATOM 410 N HIS A 29 -3.217 4.724 -0.067 1.00 0.00 N ATOM 411 CA HIS A 29 -2.074 3.907 0.323 1.00 0.00 C ATOM 412 C HIS A 29 -0.975 3.972 -0.734 1.00 0.00 C ATOM 413 O HIS A 29 0.163 4.340 -0.438 1.00 0.00 O ATOM 414 CB HIS A 29 -2.506 2.456 0.537 1.00 0.00 C ATOM 415 CG HIS A 29 -1.365 1.486 0.546 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.602 1.233 1.667 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.860 0.704 -0.436 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.324 0.338 1.372 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.189 0.001 0.103 1.00 0.00 N ATOM 0 H HIS A 29 -4.113 4.237 -0.038 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.679 4.302 1.259 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.043 2.381 1.483 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.205 2.174 -0.250 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.732 1.668 2.580 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.216 0.644 -1.454 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.066 -0.052 2.054 1.00 0.00 H new ATOM 427 N ILE A 30 -1.322 3.612 -1.965 1.00 0.00 N ATOM 428 CA ILE A 30 -0.365 3.630 -3.064 1.00 0.00 C ATOM 429 C ILE A 30 0.447 4.921 -3.065 1.00 0.00 C ATOM 430 O ILE A 30 1.677 4.892 -3.036 1.00 0.00 O ATOM 431 CB ILE A 30 -1.068 3.478 -4.425 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.738 2.106 -4.528 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.074 3.675 -5.560 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.499 1.900 -5.819 1.00 0.00 C ATOM 0 H ILE A 30 -2.259 3.304 -2.226 1.00 0.00 H new ATOM 0 HA ILE A 30 0.304 2.783 -2.913 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.839 4.244 -4.506 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.977 1.331 -4.437 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.422 1.981 -3.689 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.586 3.564 -6.516 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.360 4.673 -5.494 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.717 2.929 -5.484 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.947 0.906 -5.823 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.283 2.652 -5.903 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.815 1.993 -6.663 1.00 0.00 H new ATOM 446 N TRP A 31 -0.250 6.051 -3.097 1.00 0.00 N ATOM 447 CA TRP A 31 0.407 7.353 -3.099 1.00 0.00 C ATOM 448 C TRP A 31 1.536 7.396 -2.076 1.00 0.00 C ATOM 449 O TRP A 31 2.595 7.968 -2.330 1.00 0.00 O ATOM 450 CB TRP A 31 -0.608 8.459 -2.805 1.00 0.00 C ATOM 451 CG TRP A 31 -1.257 9.014 -4.037 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.703 9.111 -5.281 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.580 9.549 -4.141 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.603 9.675 -6.153 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.763 9.952 -5.479 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.630 9.726 -3.236 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.951 10.520 -5.929 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.809 10.290 -3.685 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.962 10.681 -5.021 1.00 0.00 C ATOM 0 H TRP A 31 -1.269 6.092 -3.122 1.00 0.00 H new ATOM 0 HA TRP A 31 0.834 7.515 -4.089 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.379 8.067 -2.142 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.109 9.267 -2.271 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.295 8.792 -5.541 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.435 9.858 -7.142 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.522 9.427 -2.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.071 10.823 -6.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.627 10.432 -2.994 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.896 11.118 -5.341 1.00 0.00 H new ATOM 470 N ALA A 32 1.302 6.788 -0.917 1.00 0.00 N ATOM 471 CA ALA A 32 2.301 6.755 0.144 1.00 0.00 C ATOM 472 C ALA A 32 3.629 6.211 -0.370 1.00 0.00 C ATOM 473 O ALA A 32 4.675 6.841 -0.208 1.00 0.00 O ATOM 474 CB ALA A 32 1.802 5.918 1.312 1.00 0.00 C ATOM 0 H ALA A 32 0.429 6.312 -0.689 1.00 0.00 H new ATOM 0 HA ALA A 32 2.465 7.776 0.487 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.558 5.902 2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.882 6.351 1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.608 4.900 0.974 1.00 0.00 H new ATOM 480 N HIS A 33 3.583 5.035 -0.990 1.00 0.00 N ATOM 481 CA HIS A 33 4.784 4.406 -1.527 1.00 0.00 C ATOM 482 C HIS A 33 5.688 5.440 -2.190 1.00 0.00 C ATOM 483 O HIS A 33 6.885 5.501 -1.911 1.00 0.00 O ATOM 484 CB HIS A 33 4.408 3.319 -2.534 1.00 0.00 C ATOM 485 CG HIS A 33 3.980 2.033 -1.896 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.812 1.275 -1.100 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.799 1.374 -1.939 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.162 0.204 -0.682 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.938 0.240 -1.177 1.00 0.00 N ATOM 0 H HIS A 33 2.727 4.499 -1.132 1.00 0.00 H new ATOM 0 HA HIS A 33 5.328 3.951 -0.699 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.601 3.686 -3.168 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.262 3.126 -3.184 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.779 1.505 -0.870 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.912 1.682 -2.473 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.563 -0.570 -0.044 1.00 0.00 H new ATOM 497 N GLU A 34 5.108 6.250 -3.071 1.00 0.00 N ATOM 498 CA GLU A 34 5.863 7.280 -3.774 1.00 0.00 C ATOM 499 C GLU A 34 6.452 8.289 -2.793 1.00 0.00 C ATOM 500 O GLU A 34 7.648 8.575 -2.822 1.00 0.00 O ATOM 501 CB GLU A 34 4.968 7.998 -4.786 1.00 0.00 C ATOM 502 CG GLU A 34 4.549 7.124 -5.956 1.00 0.00 C ATOM 503 CD GLU A 34 5.670 6.907 -6.953 1.00 0.00 C ATOM 504 OE1 GLU A 34 6.651 6.218 -6.603 1.00 0.00 O ATOM 505 OE2 GLU A 34 5.567 7.426 -8.084 1.00 0.00 O ATOM 0 H GLU A 34 4.118 6.212 -3.314 1.00 0.00 H new ATOM 0 HA GLU A 34 6.683 6.795 -4.304 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.075 8.360 -4.276 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.494 8.873 -5.167 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.210 6.159 -5.580 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.701 7.584 -6.463 1.00 0.00 H new ATOM 512 N GLY A 35 5.601 8.826 -1.924 1.00 0.00 N ATOM 513 CA GLY A 35 6.054 9.798 -0.946 1.00 0.00 C ATOM 514 C GLY A 35 5.040 10.899 -0.710 1.00 0.00 C ATOM 515 O GLY A 35 5.366 12.083 -0.800 1.00 0.00 O ATOM 0 H GLY A 35 4.606 8.605 -1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.261 9.291 -0.004 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.992 10.239 -1.284 1.00 0.00 H new ATOM 519 N VAL A 36 3.805 10.510 -0.407 1.00 0.00 N ATOM 520 CA VAL A 36 2.739 11.473 -0.158 1.00 0.00 C ATOM 521 C VAL A 36 2.019 11.169 1.150 1.00 0.00 C ATOM 522 O VAL A 36 1.757 10.010 1.473 1.00 0.00 O ATOM 523 CB VAL A 36 1.713 11.483 -1.306 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.603 12.484 -1.022 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.397 11.795 -2.629 1.00 0.00 C ATOM 0 H VAL A 36 3.518 9.534 -0.328 1.00 0.00 H new ATOM 0 HA VAL A 36 3.208 12.455 -0.091 1.00 0.00 H new ATOM 0 HB VAL A 36 1.266 10.492 -1.379 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.112 12.477 -1.844 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.095 12.211 -0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.030 13.482 -0.921 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.657 11.798 -3.429 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.872 12.774 -2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.152 11.037 -2.836 1.00 0.00 H new ATOM 535 N LYS A 37 1.699 12.217 1.901 1.00 0.00 N ATOM 536 CA LYS A 37 1.006 12.064 3.175 1.00 0.00 C ATOM 537 C LYS A 37 -0.375 11.449 2.973 1.00 0.00 C ATOM 538 O LYS A 37 -0.564 10.277 3.295 1.00 0.00 O ATOM 539 CB LYS A 37 0.875 13.420 3.874 1.00 0.00 C ATOM 540 CG LYS A 37 2.209 14.083 4.169 1.00 0.00 C ATOM 541 CD LYS A 37 2.801 13.588 5.477 1.00 0.00 C ATOM 542 CE LYS A 37 3.765 14.603 6.073 1.00 0.00 C ATOM 543 NZ LYS A 37 3.048 15.712 6.761 1.00 0.00 N ATOM 0 H LYS A 37 1.909 13.183 1.649 1.00 0.00 H new ATOM 0 HA LYS A 37 1.594 11.394 3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.278 14.085 3.250 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.330 13.286 4.809 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.905 13.881 3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.077 15.164 4.215 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.999 13.386 6.187 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.322 12.646 5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.426 14.104 6.781 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.395 15.013 5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.740 16.382 7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.436 16.205 6.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.466 15.324 7.531 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.471 -1.014 -1.179 1.00 0.00 ZN