USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 293 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 26 HIS HE2 : A 26 HIS NE2 : A 34 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= -0.69! C(o=-0.69!,f=-0.74!) USER MOD Set 1.2: A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -142:sc= 0.064 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0427 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0.988 USER MOD Single : A 15 LYS NZ :NH3+ -152:sc= -0.447 (180deg=-1.67!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.437 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.111 USER MOD Single : A 25 GLN : amide:sc= -2.41! K(o=-2.4!,f=-0.79) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.247 -19.281 7.141 1.00 0.00 N ATOM 2 CA GLY A 1 11.603 -19.035 7.683 1.00 0.00 C ATOM 3 C GLY A 1 11.826 -17.572 8.004 1.00 0.00 C ATOM 4 O GLY A 1 10.868 -16.807 8.144 1.00 0.00 O ATOM 0 H1 GLY A 1 9.884 -20.183 7.511 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.613 -18.508 7.428 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.291 -19.325 6.103 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.747 -19.631 8.584 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.349 -19.366 6.960 1.00 0.00 H new ATOM 10 N SER A 2 13.085 -17.173 8.115 1.00 0.00 N ATOM 11 CA SER A 2 13.431 -15.794 8.428 1.00 0.00 C ATOM 12 C SER A 2 13.574 -14.960 7.155 1.00 0.00 C ATOM 13 O SER A 2 14.518 -14.183 7.013 1.00 0.00 O ATOM 14 CB SER A 2 14.735 -15.769 9.223 1.00 0.00 C ATOM 15 OG SER A 2 15.131 -17.086 9.567 1.00 0.00 O ATOM 0 H SER A 2 13.888 -17.789 7.992 1.00 0.00 H new ATOM 0 HA SER A 2 12.629 -15.359 9.024 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.517 -15.289 8.635 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.606 -15.174 10.127 1.00 0.00 H new ATOM 0 HG SER A 2 15.969 -17.054 10.074 1.00 0.00 H new ATOM 21 N ARG A 3 12.644 -15.131 6.225 1.00 0.00 N ATOM 22 CA ARG A 3 12.682 -14.403 4.965 1.00 0.00 C ATOM 23 C ARG A 3 11.283 -13.961 4.563 1.00 0.00 C ATOM 24 O ARG A 3 10.295 -14.604 4.924 1.00 0.00 O ATOM 25 CB ARG A 3 13.287 -15.279 3.866 1.00 0.00 C ATOM 26 CG ARG A 3 14.806 -15.330 3.893 1.00 0.00 C ATOM 27 CD ARG A 3 15.405 -14.946 2.549 1.00 0.00 C ATOM 28 NE ARG A 3 14.896 -15.777 1.462 1.00 0.00 N ATOM 29 CZ ARG A 3 14.703 -15.346 0.221 1.00 0.00 C ATOM 30 NH1 ARG A 3 15.040 -14.109 -0.123 1.00 0.00 N ATOM 31 NH2 ARG A 3 14.181 -16.161 -0.683 1.00 0.00 N ATOM 0 H ARG A 3 11.853 -15.768 6.320 1.00 0.00 H new ATOM 0 HA ARG A 3 13.305 -13.518 5.097 1.00 0.00 H new ATOM 0 HB2 ARG A 3 12.896 -16.292 3.965 1.00 0.00 H new ATOM 0 HB3 ARG A 3 12.962 -14.905 2.895 1.00 0.00 H new ATOM 0 HG2 ARG A 3 15.179 -14.656 4.664 1.00 0.00 H new ATOM 0 HG3 ARG A 3 15.132 -16.334 4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 3 15.182 -13.900 2.339 1.00 0.00 H new ATOM 0 HD3 ARG A 3 16.490 -15.038 2.597 1.00 0.00 H new ATOM 0 HE ARG A 3 14.674 -16.751 1.669 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.451 -13.481 0.568 1.00 0.00 H new ATOM 0 HH12 ARG A 3 14.888 -13.786 -1.079 1.00 0.00 H new ATOM 0 HH21 ARG A 3 13.929 -17.115 -0.425 1.00 0.00 H new ATOM 0 HH22 ARG A 3 14.031 -15.835 -1.638 1.00 0.00 H new ATOM 45 N LEU A 4 11.202 -12.892 3.786 1.00 0.00 N ATOM 46 CA LEU A 4 9.921 -12.397 3.299 1.00 0.00 C ATOM 47 C LEU A 4 9.872 -12.475 1.779 1.00 0.00 C ATOM 48 O LEU A 4 10.550 -11.713 1.088 1.00 0.00 O ATOM 49 CB LEU A 4 9.684 -10.957 3.765 1.00 0.00 C ATOM 50 CG LEU A 4 8.272 -10.669 4.279 1.00 0.00 C ATOM 51 CD1 LEU A 4 8.315 -9.655 5.409 1.00 0.00 C ATOM 52 CD2 LEU A 4 7.386 -10.166 3.151 1.00 0.00 C ATOM 0 H LEU A 4 12.009 -12.349 3.478 1.00 0.00 H new ATOM 0 HA LEU A 4 9.130 -13.024 3.710 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.397 -10.725 4.556 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.897 -10.283 2.936 1.00 0.00 H new ATOM 0 HG LEU A 4 7.850 -11.598 4.662 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.302 -9.462 5.763 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.917 -10.048 6.228 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.757 -8.726 5.048 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.386 -9.967 3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.806 -9.248 2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.330 -10.922 2.368 1.00 0.00 H new ATOM 64 N PRO A 5 9.135 -13.456 1.239 1.00 0.00 N ATOM 65 CA PRO A 5 9.058 -13.688 -0.209 1.00 0.00 C ATOM 66 C PRO A 5 8.349 -12.556 -0.949 1.00 0.00 C ATOM 67 O PRO A 5 8.989 -11.744 -1.619 1.00 0.00 O ATOM 68 CB PRO A 5 8.264 -14.995 -0.323 1.00 0.00 C ATOM 69 CG PRO A 5 7.517 -15.113 0.961 1.00 0.00 C ATOM 70 CD PRO A 5 8.386 -14.468 2.001 1.00 0.00 C ATOM 0 HA PRO A 5 10.047 -13.738 -0.664 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.583 -14.969 -1.174 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.927 -15.847 -0.472 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.549 -14.616 0.897 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.323 -16.157 1.206 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.793 -14.015 2.796 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.052 -15.190 2.473 1.00 0.00 H new ATOM 78 N LYS A 6 7.030 -12.497 -0.811 1.00 0.00 N ATOM 79 CA LYS A 6 6.233 -11.467 -1.456 1.00 0.00 C ATOM 80 C LYS A 6 4.885 -11.348 -0.760 1.00 0.00 C ATOM 81 O LYS A 6 4.454 -12.279 -0.077 1.00 0.00 O ATOM 82 CB LYS A 6 6.038 -11.794 -2.945 1.00 0.00 C ATOM 83 CG LYS A 6 5.019 -12.896 -3.212 1.00 0.00 C ATOM 84 CD LYS A 6 3.726 -12.337 -3.789 1.00 0.00 C ATOM 85 CE LYS A 6 3.439 -12.898 -5.171 1.00 0.00 C ATOM 86 NZ LYS A 6 3.757 -11.919 -6.241 1.00 0.00 N ATOM 0 H LYS A 6 6.489 -13.157 -0.253 1.00 0.00 H new ATOM 0 HA LYS A 6 6.757 -10.515 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.724 -10.890 -3.466 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.997 -12.090 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.442 -13.624 -3.905 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.805 -13.426 -2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.897 -12.573 -3.121 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.792 -11.250 -3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.023 -13.805 -5.323 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.388 -13.181 -5.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.548 -12.339 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.181 -11.063 -6.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.765 -11.668 -6.194 1.00 0.00 H new ATOM 100 N LEU A 7 4.200 -10.237 -0.987 1.00 0.00 N ATOM 101 CA LEU A 7 2.866 -10.029 -0.440 1.00 0.00 C ATOM 102 C LEU A 7 2.057 -9.126 -1.361 1.00 0.00 C ATOM 103 O LEU A 7 2.535 -8.710 -2.418 1.00 0.00 O ATOM 104 CB LEU A 7 2.942 -9.413 0.963 1.00 0.00 C ATOM 105 CG LEU A 7 2.445 -10.297 2.118 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.513 -11.392 1.617 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.620 -10.902 2.868 1.00 0.00 C ATOM 0 H LEU A 7 4.548 -9.461 -1.550 1.00 0.00 H new ATOM 0 HA LEU A 7 2.372 -10.998 -0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.978 -9.139 1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.363 -8.490 0.964 1.00 0.00 H new ATOM 0 HG LEU A 7 1.880 -9.665 2.803 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.180 -11.999 2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.649 -10.940 1.131 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.043 -12.022 0.902 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.250 -11.525 3.682 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.212 -11.511 2.185 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.242 -10.104 3.275 1.00 0.00 H new ATOM 119 N TYR A 8 0.828 -8.838 -0.969 1.00 0.00 N ATOM 120 CA TYR A 8 -0.055 -8.024 -1.752 1.00 0.00 C ATOM 121 C TYR A 8 0.211 -6.548 -1.495 1.00 0.00 C ATOM 122 O TYR A 8 -0.395 -5.941 -0.619 1.00 0.00 O ATOM 123 CB TYR A 8 -1.480 -8.394 -1.383 1.00 0.00 C ATOM 124 CG TYR A 8 -1.814 -9.835 -1.679 1.00 0.00 C ATOM 125 CD1 TYR A 8 -2.184 -10.233 -2.953 1.00 0.00 C ATOM 126 CD2 TYR A 8 -1.743 -10.798 -0.682 1.00 0.00 C ATOM 127 CE1 TYR A 8 -2.474 -11.553 -3.230 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.032 -12.121 -0.950 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.399 -12.492 -2.225 1.00 0.00 C ATOM 130 OH TYR A 8 -2.688 -13.809 -2.500 1.00 0.00 O ATOM 0 H TYR A 8 0.423 -9.169 -0.093 1.00 0.00 H new ATOM 0 HA TYR A 8 0.109 -8.200 -2.815 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.635 -8.202 -0.321 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.169 -7.749 -1.928 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.246 -9.498 -3.742 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.457 -10.508 0.318 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.758 -11.848 -4.229 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.971 -12.860 -0.165 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.587 -14.343 -1.685 1.00 0.00 H new ATOM 140 N LEU A 9 1.202 -6.012 -2.188 1.00 0.00 N ATOM 141 CA LEU A 9 1.624 -4.634 -1.987 1.00 0.00 C ATOM 142 C LEU A 9 0.607 -3.657 -2.570 1.00 0.00 C ATOM 143 O LEU A 9 0.235 -3.766 -3.739 1.00 0.00 O ATOM 144 CB LEU A 9 2.994 -4.415 -2.636 1.00 0.00 C ATOM 145 CG LEU A 9 3.678 -3.092 -2.296 1.00 0.00 C ATOM 146 CD1 LEU A 9 4.113 -3.071 -0.843 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.871 -2.865 -3.205 1.00 0.00 C ATOM 0 H LEU A 9 1.733 -6.514 -2.900 1.00 0.00 H new ATOM 0 HA LEU A 9 1.694 -4.448 -0.915 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.652 -5.231 -2.339 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.878 -4.477 -3.718 1.00 0.00 H new ATOM 0 HG LEU A 9 2.961 -2.286 -2.452 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.598 -2.120 -0.622 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.241 -3.192 -0.200 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.813 -3.886 -0.661 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.348 -1.918 -2.950 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.586 -3.678 -3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.538 -2.836 -4.242 1.00 0.00 H new ATOM 159 N CYS A 10 0.151 -2.715 -1.745 1.00 0.00 N ATOM 160 CA CYS A 10 -0.798 -1.704 -2.174 1.00 0.00 C ATOM 161 C CYS A 10 -0.179 -0.827 -3.267 1.00 0.00 C ATOM 162 O CYS A 10 -0.846 -0.466 -4.235 1.00 0.00 O ATOM 163 CB CYS A 10 -1.218 -0.859 -0.966 1.00 0.00 C ATOM 164 SG CYS A 10 -1.038 0.933 -1.215 1.00 0.00 S ATOM 0 H CYS A 10 0.431 -2.636 -0.767 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.682 -2.186 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.258 -1.079 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.622 -1.157 -0.103 1.00 0.00 H new ATOM 169 N GLU A 11 1.121 -0.541 -3.111 1.00 0.00 N ATOM 170 CA GLU A 11 1.917 0.217 -4.089 1.00 0.00 C ATOM 171 C GLU A 11 1.619 1.721 -4.063 1.00 0.00 C ATOM 172 O GLU A 11 2.344 2.510 -4.665 1.00 0.00 O ATOM 173 CB GLU A 11 1.731 -0.336 -5.508 1.00 0.00 C ATOM 174 CG GLU A 11 2.192 -1.777 -5.661 1.00 0.00 C ATOM 175 CD GLU A 11 2.733 -2.081 -7.041 1.00 0.00 C ATOM 176 OE1 GLU A 11 3.919 -1.781 -7.300 1.00 0.00 O ATOM 177 OE2 GLU A 11 1.976 -2.622 -7.875 1.00 0.00 O ATOM 0 H GLU A 11 1.656 -0.832 -2.293 1.00 0.00 H new ATOM 0 HA GLU A 11 2.958 0.089 -3.793 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.678 -0.269 -5.781 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.283 0.290 -6.209 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.963 -1.987 -4.920 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.357 -2.444 -5.449 1.00 0.00 H new ATOM 184 N PHE A 12 0.607 2.127 -3.309 1.00 0.00 N ATOM 185 CA PHE A 12 0.290 3.545 -3.158 1.00 0.00 C ATOM 186 C PHE A 12 0.751 4.034 -1.785 1.00 0.00 C ATOM 187 O PHE A 12 1.597 4.923 -1.682 1.00 0.00 O ATOM 188 CB PHE A 12 -1.211 3.778 -3.340 1.00 0.00 C ATOM 189 CG PHE A 12 -1.757 3.202 -4.615 1.00 0.00 C ATOM 190 CD1 PHE A 12 -1.311 3.664 -5.843 1.00 0.00 C ATOM 191 CD2 PHE A 12 -2.714 2.199 -4.588 1.00 0.00 C ATOM 192 CE1 PHE A 12 -1.807 3.138 -7.019 1.00 0.00 C ATOM 193 CE2 PHE A 12 -3.215 1.669 -5.762 1.00 0.00 C ATOM 194 CZ PHE A 12 -2.760 2.139 -6.979 1.00 0.00 C ATOM 0 H PHE A 12 -0.009 1.499 -2.793 1.00 0.00 H new ATOM 0 HA PHE A 12 0.816 4.112 -3.926 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.743 3.340 -2.496 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.409 4.850 -3.321 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.566 4.445 -5.880 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.072 1.828 -3.639 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.450 3.507 -7.969 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.961 0.889 -5.728 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.149 1.726 -7.898 1.00 0.00 H new ATOM 204 N CYS A 13 0.389 3.270 -0.767 1.00 0.00 N ATOM 205 CA CYS A 13 0.959 3.433 0.558 1.00 0.00 C ATOM 206 C CYS A 13 2.203 2.564 0.650 1.00 0.00 C ATOM 207 O CYS A 13 3.012 2.702 1.566 1.00 0.00 O ATOM 208 CB CYS A 13 -0.039 3.011 1.643 1.00 0.00 C ATOM 209 SG CYS A 13 -1.753 3.561 1.370 1.00 0.00 S ATOM 0 H CYS A 13 -0.304 2.524 -0.836 1.00 0.00 H new ATOM 0 HA CYS A 13 1.206 4.483 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.030 1.924 1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.303 3.401 2.602 1.00 0.00 H new ATOM 214 N LEU A 14 2.301 1.635 -0.300 1.00 0.00 N ATOM 215 CA LEU A 14 3.403 0.682 -0.373 1.00 0.00 C ATOM 216 C LEU A 14 3.443 -0.193 0.870 1.00 0.00 C ATOM 217 O LEU A 14 4.508 -0.467 1.426 1.00 0.00 O ATOM 218 CB LEU A 14 4.737 1.405 -0.581 1.00 0.00 C ATOM 219 CG LEU A 14 4.861 2.140 -1.915 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.745 3.365 -1.768 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.401 1.206 -2.986 1.00 0.00 C ATOM 0 H LEU A 14 1.613 1.523 -1.044 1.00 0.00 H new ATOM 0 HA LEU A 14 3.236 0.035 -1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.877 2.122 0.228 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.545 0.678 -0.505 1.00 0.00 H new ATOM 0 HG LEU A 14 3.870 2.474 -2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.822 3.876 -2.728 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.311 4.041 -1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.738 3.060 -1.439 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.484 1.744 -3.930 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.384 0.842 -2.689 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.723 0.361 -3.108 1.00 0.00 H new ATOM 233 N LYS A 15 2.276 -0.681 1.260 1.00 0.00 N ATOM 234 CA LYS A 15 2.163 -1.582 2.393 1.00 0.00 C ATOM 235 C LYS A 15 1.797 -2.980 1.917 1.00 0.00 C ATOM 236 O LYS A 15 1.102 -3.141 0.912 1.00 0.00 O ATOM 237 CB LYS A 15 1.111 -1.072 3.379 1.00 0.00 C ATOM 238 CG LYS A 15 1.405 0.318 3.916 1.00 0.00 C ATOM 239 CD LYS A 15 2.210 0.263 5.203 1.00 0.00 C ATOM 240 CE LYS A 15 1.511 1.001 6.336 1.00 0.00 C ATOM 241 NZ LYS A 15 0.914 2.285 5.881 1.00 0.00 N ATOM 0 H LYS A 15 1.389 -0.466 0.804 1.00 0.00 H new ATOM 0 HA LYS A 15 3.127 -1.622 2.901 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.138 -1.064 2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.041 -1.768 4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.954 0.889 3.167 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.468 0.845 4.095 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.368 -0.777 5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.194 0.701 5.036 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.730 0.366 6.754 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.225 1.197 7.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.879 2.953 6.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.495 2.686 5.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.050 2.114 5.530 1.00 0.00 H new ATOM 255 N TYR A 16 2.305 -3.984 2.611 1.00 0.00 N ATOM 256 CA TYR A 16 2.060 -5.369 2.250 1.00 0.00 C ATOM 257 C TYR A 16 0.777 -5.878 2.888 1.00 0.00 C ATOM 258 O TYR A 16 0.722 -6.098 4.097 1.00 0.00 O ATOM 259 CB TYR A 16 3.226 -6.249 2.697 1.00 0.00 C ATOM 260 CG TYR A 16 4.481 -6.064 1.886 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.498 -6.326 0.524 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.653 -5.641 2.491 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.655 -6.168 -0.216 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.814 -5.483 1.762 1.00 0.00 C ATOM 265 CZ TYR A 16 6.810 -5.746 0.409 1.00 0.00 C ATOM 266 OH TYR A 16 7.968 -5.595 -0.321 1.00 0.00 O ATOM 0 H TYR A 16 2.895 -3.863 3.435 1.00 0.00 H new ATOM 0 HA TYR A 16 1.960 -5.418 1.166 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.447 -6.037 3.743 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.921 -7.294 2.641 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.594 -6.658 0.035 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.658 -5.431 3.550 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.655 -6.374 -1.276 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.721 -5.155 2.249 1.00 0.00 H new ATOM 0 HH TYR A 16 8.689 -5.290 0.269 1.00 0.00 H new ATOM 276 N MET A 17 -0.223 -6.141 2.066 1.00 0.00 N ATOM 277 CA MET A 17 -1.459 -6.732 2.550 1.00 0.00 C ATOM 278 C MET A 17 -1.334 -8.245 2.529 1.00 0.00 C ATOM 279 O MET A 17 -0.580 -8.800 1.726 1.00 0.00 O ATOM 280 CB MET A 17 -2.650 -6.288 1.705 1.00 0.00 C ATOM 281 CG MET A 17 -2.779 -4.779 1.582 1.00 0.00 C ATOM 282 SD MET A 17 -3.658 -4.030 2.968 1.00 0.00 S ATOM 283 CE MET A 17 -2.324 -3.139 3.768 1.00 0.00 C ATOM 0 H MET A 17 -0.205 -5.956 1.063 1.00 0.00 H new ATOM 0 HA MET A 17 -1.632 -6.393 3.571 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.558 -6.719 0.708 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.565 -6.688 2.142 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.784 -4.340 1.510 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.301 -4.539 0.656 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.708 -2.621 4.647 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.548 -3.842 4.071 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.904 -2.412 3.073 1.00 0.00 H new ATOM 293 N LYS A 18 -1.951 -8.897 3.497 1.00 0.00 N ATOM 294 CA LYS A 18 -1.781 -10.335 3.667 1.00 0.00 C ATOM 295 C LYS A 18 -2.744 -11.125 2.791 1.00 0.00 C ATOM 296 O LYS A 18 -2.454 -12.257 2.406 1.00 0.00 O ATOM 297 CB LYS A 18 -1.975 -10.720 5.135 1.00 0.00 C ATOM 298 CG LYS A 18 -0.671 -10.915 5.890 1.00 0.00 C ATOM 299 CD LYS A 18 -0.104 -9.591 6.367 1.00 0.00 C ATOM 300 CE LYS A 18 1.305 -9.363 5.841 1.00 0.00 C ATOM 301 NZ LYS A 18 2.162 -8.669 6.839 1.00 0.00 N ATOM 0 H LYS A 18 -2.573 -8.459 4.177 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.766 -10.585 3.357 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.560 -9.945 5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.556 -11.641 5.187 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.838 -11.570 6.745 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.054 -11.412 5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.751 -8.778 6.039 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.094 -9.570 7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.755 -10.321 5.579 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.260 -8.772 4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.114 -8.532 6.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.746 -7.744 7.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.226 -9.245 7.702 1.00 0.00 H new ATOM 315 N SER A 19 -3.908 -10.554 2.523 1.00 0.00 N ATOM 316 CA SER A 19 -4.935 -11.250 1.757 1.00 0.00 C ATOM 317 C SER A 19 -5.347 -10.456 0.523 1.00 0.00 C ATOM 318 O SER A 19 -5.251 -9.227 0.502 1.00 0.00 O ATOM 319 CB SER A 19 -6.152 -11.506 2.647 1.00 0.00 C ATOM 320 OG SER A 19 -5.761 -11.991 3.923 1.00 0.00 O ATOM 0 H SER A 19 -4.166 -9.614 2.822 1.00 0.00 H new ATOM 0 HA SER A 19 -4.522 -12.199 1.417 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.721 -10.584 2.764 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.812 -12.229 2.167 1.00 0.00 H new ATOM 0 HG SER A 19 -6.558 -12.145 4.473 1.00 0.00 H new ATOM 326 N ARG A 20 -5.862 -11.167 -0.477 1.00 0.00 N ATOM 327 CA ARG A 20 -6.362 -10.554 -1.700 1.00 0.00 C ATOM 328 C ARG A 20 -7.537 -9.639 -1.385 1.00 0.00 C ATOM 329 O ARG A 20 -7.580 -8.488 -1.814 1.00 0.00 O ATOM 330 CB ARG A 20 -6.809 -11.638 -2.679 1.00 0.00 C ATOM 331 CG ARG A 20 -5.848 -11.864 -3.833 1.00 0.00 C ATOM 332 CD ARG A 20 -5.817 -13.326 -4.252 1.00 0.00 C ATOM 333 NE ARG A 20 -5.248 -14.178 -3.212 1.00 0.00 N ATOM 334 CZ ARG A 20 -5.898 -15.183 -2.628 1.00 0.00 C ATOM 335 NH1 ARG A 20 -7.141 -15.480 -2.987 1.00 0.00 N ATOM 336 NH2 ARG A 20 -5.306 -15.889 -1.675 1.00 0.00 N ATOM 0 H ARG A 20 -5.943 -12.184 -0.460 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.562 -9.967 -2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.934 -12.574 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.786 -11.370 -3.081 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.144 -11.247 -4.681 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.847 -11.546 -3.542 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.829 -13.660 -4.481 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.233 -13.429 -5.166 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.291 -13.991 -2.913 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.605 -14.937 -3.715 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.632 -16.251 -2.535 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.353 -15.662 -1.389 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.803 -16.659 -1.227 1.00 0.00 H new ATOM 350 N THR A 21 -8.458 -10.153 -0.580 1.00 0.00 N ATOM 351 CA THR A 21 -9.621 -9.403 -0.144 1.00 0.00 C ATOM 352 C THR A 21 -9.202 -8.143 0.606 1.00 0.00 C ATOM 353 O THR A 21 -9.709 -7.052 0.350 1.00 0.00 O ATOM 354 CB THR A 21 -10.487 -10.278 0.775 1.00 0.00 C ATOM 355 OG1 THR A 21 -9.698 -11.379 1.253 1.00 0.00 O ATOM 356 CG2 THR A 21 -11.701 -10.809 0.035 1.00 0.00 C ATOM 0 H THR A 21 -8.416 -11.104 -0.212 1.00 0.00 H new ATOM 0 HA THR A 21 -10.193 -9.113 -1.025 1.00 0.00 H new ATOM 0 HB THR A 21 -10.835 -9.671 1.611 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.244 -11.941 1.842 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.297 -11.425 0.708 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.304 -9.974 -0.322 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.375 -11.410 -0.814 1.00 0.00 H new ATOM 364 N ILE A 22 -8.232 -8.305 1.500 1.00 0.00 N ATOM 365 CA ILE A 22 -7.715 -7.203 2.293 1.00 0.00 C ATOM 366 C ILE A 22 -7.078 -6.133 1.402 1.00 0.00 C ATOM 367 O ILE A 22 -7.283 -4.940 1.613 1.00 0.00 O ATOM 368 CB ILE A 22 -6.698 -7.717 3.342 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.437 -8.232 4.581 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.709 -6.631 3.731 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.570 -9.063 5.504 1.00 0.00 C ATOM 0 H ILE A 22 -7.786 -9.202 1.692 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.553 -6.745 2.819 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.135 -8.536 2.895 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.833 -7.382 5.136 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.290 -8.830 4.262 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.009 -7.024 4.469 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.160 -6.305 2.847 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.247 -5.784 4.157 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.160 -9.393 6.359 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.194 -9.933 4.965 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.730 -8.462 5.853 1.00 0.00 H new ATOM 382 N LEU A 23 -6.354 -6.567 0.379 1.00 0.00 N ATOM 383 CA LEU A 23 -5.720 -5.646 -0.558 1.00 0.00 C ATOM 384 C LEU A 23 -6.781 -4.893 -1.365 1.00 0.00 C ATOM 385 O LEU A 23 -6.717 -3.672 -1.516 1.00 0.00 O ATOM 386 CB LEU A 23 -4.793 -6.418 -1.505 1.00 0.00 C ATOM 387 CG LEU A 23 -3.543 -5.675 -2.012 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.288 -6.019 -3.467 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.657 -4.166 -1.840 1.00 0.00 C ATOM 0 H LEU A 23 -6.190 -7.553 0.176 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.132 -4.923 0.007 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.466 -7.325 -0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.376 -6.731 -2.371 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.700 -6.005 -1.405 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.402 -5.489 -3.816 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.130 -7.093 -3.565 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.148 -5.723 -4.067 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.751 -3.688 -2.212 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.517 -3.800 -2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.785 -3.929 -0.784 1.00 0.00 H new ATOM 401 N GLN A 24 -7.745 -5.635 -1.893 1.00 0.00 N ATOM 402 CA GLN A 24 -8.794 -5.049 -2.720 1.00 0.00 C ATOM 403 C GLN A 24 -9.652 -4.076 -1.918 1.00 0.00 C ATOM 404 O GLN A 24 -9.959 -2.979 -2.387 1.00 0.00 O ATOM 405 CB GLN A 24 -9.671 -6.143 -3.334 1.00 0.00 C ATOM 406 CG GLN A 24 -9.065 -6.797 -4.571 1.00 0.00 C ATOM 407 CD GLN A 24 -8.147 -5.871 -5.353 1.00 0.00 C ATOM 408 OE1 GLN A 24 -8.578 -4.851 -5.895 1.00 0.00 O ATOM 409 NE2 GLN A 24 -6.875 -6.224 -5.426 1.00 0.00 N ATOM 0 H GLN A 24 -7.823 -6.644 -1.764 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.310 -4.493 -3.523 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.857 -6.911 -2.583 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.638 -5.715 -3.598 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.505 -7.682 -4.268 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.869 -7.137 -5.224 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.555 -7.075 -4.964 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.214 -5.645 -5.944 1.00 0.00 H new ATOM 418 N GLN A 25 -9.995 -4.456 -0.691 1.00 0.00 N ATOM 419 CA GLN A 25 -10.784 -3.591 0.177 1.00 0.00 C ATOM 420 C GLN A 25 -9.948 -2.411 0.665 1.00 0.00 C ATOM 421 O GLN A 25 -10.479 -1.328 0.917 1.00 0.00 O ATOM 422 CB GLN A 25 -11.369 -4.377 1.360 1.00 0.00 C ATOM 423 CG GLN A 25 -10.393 -4.620 2.502 1.00 0.00 C ATOM 424 CD GLN A 25 -10.859 -5.707 3.454 1.00 0.00 C ATOM 425 OE1 GLN A 25 -10.566 -5.670 4.651 1.00 0.00 O ATOM 426 NE2 GLN A 25 -11.573 -6.691 2.930 1.00 0.00 N ATOM 0 H GLN A 25 -9.740 -5.353 -0.278 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.618 -3.200 -0.405 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -12.233 -3.837 1.747 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.730 -5.339 0.997 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -9.422 -4.895 2.091 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.253 -3.693 3.057 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.795 -6.686 1.934 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -11.901 -7.454 3.522 1.00 0.00 H new ATOM 435 N HIS A 26 -8.628 -2.588 0.701 1.00 0.00 N ATOM 436 CA HIS A 26 -7.729 -1.496 1.050 1.00 0.00 C ATOM 437 C HIS A 26 -7.768 -0.433 -0.039 1.00 0.00 C ATOM 438 O HIS A 26 -7.815 0.757 0.253 1.00 0.00 O ATOM 439 CB HIS A 26 -6.284 -1.991 1.240 1.00 0.00 C ATOM 440 CG HIS A 26 -5.275 -0.879 1.325 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.889 -0.281 2.513 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.623 -0.205 0.335 1.00 0.00 C ATOM 443 CE1 HIS A 26 -4.042 0.720 2.212 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.860 0.794 0.914 1.00 0.00 N ATOM 0 H HIS A 26 -8.163 -3.472 0.494 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.066 -1.072 1.996 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.230 -2.590 2.149 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.021 -2.647 0.410 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.192 -0.551 3.449 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.691 -0.415 -0.722 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.577 1.372 2.937 1.00 0.00 H new ATOM 452 N MET A 27 -7.742 -0.876 -1.293 1.00 0.00 N ATOM 453 CA MET A 27 -7.731 0.033 -2.438 1.00 0.00 C ATOM 454 C MET A 27 -8.991 0.894 -2.483 1.00 0.00 C ATOM 455 O MET A 27 -9.011 1.944 -3.126 1.00 0.00 O ATOM 456 CB MET A 27 -7.582 -0.756 -3.740 1.00 0.00 C ATOM 457 CG MET A 27 -6.136 -0.965 -4.157 1.00 0.00 C ATOM 458 SD MET A 27 -5.982 -1.648 -5.820 1.00 0.00 S ATOM 459 CE MET A 27 -4.830 -2.988 -5.523 1.00 0.00 C ATOM 0 H MET A 27 -7.728 -1.865 -1.544 1.00 0.00 H new ATOM 0 HA MET A 27 -6.876 0.700 -2.325 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.063 -1.727 -3.625 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.110 -0.231 -4.536 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.607 -0.013 -4.109 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.651 -1.635 -3.447 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.631 -3.511 -6.458 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.898 -2.585 -5.127 1.00 0.00 H new ATOM 0 HE3 MET A 27 -5.259 -3.684 -4.802 1.00 0.00 H new ATOM 469 N LYS A 28 -10.007 0.491 -1.731 1.00 0.00 N ATOM 470 CA LYS A 28 -11.234 1.270 -1.626 1.00 0.00 C ATOM 471 C LYS A 28 -11.031 2.446 -0.674 1.00 0.00 C ATOM 472 O LYS A 28 -11.592 3.522 -0.872 1.00 0.00 O ATOM 473 CB LYS A 28 -12.389 0.386 -1.142 1.00 0.00 C ATOM 474 CG LYS A 28 -13.263 -0.156 -2.267 1.00 0.00 C ATOM 475 CD LYS A 28 -12.429 -0.696 -3.422 1.00 0.00 C ATOM 476 CE LYS A 28 -13.034 -1.958 -4.013 1.00 0.00 C ATOM 477 NZ LYS A 28 -13.471 -1.757 -5.420 1.00 0.00 N ATOM 0 H LYS A 28 -10.006 -0.370 -1.185 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.486 1.658 -2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.981 -0.451 -0.576 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.011 0.961 -0.456 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.904 -0.948 -1.880 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.919 0.635 -2.631 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.346 0.065 -4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.418 -0.906 -3.073 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.302 -2.765 -3.972 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.886 -2.269 -3.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.878 -2.641 -5.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.188 -1.004 -5.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.653 -1.485 -6.002 1.00 0.00 H new ATOM 491 N LYS A 29 -10.163 2.256 0.311 1.00 0.00 N ATOM 492 CA LYS A 29 -9.808 3.322 1.242 1.00 0.00 C ATOM 493 C LYS A 29 -8.619 4.102 0.698 1.00 0.00 C ATOM 494 O LYS A 29 -8.521 5.318 0.869 1.00 0.00 O ATOM 495 CB LYS A 29 -9.475 2.736 2.619 1.00 0.00 C ATOM 496 CG LYS A 29 -8.818 3.722 3.571 1.00 0.00 C ATOM 497 CD LYS A 29 -7.364 3.361 3.833 1.00 0.00 C ATOM 498 CE LYS A 29 -6.712 4.349 4.783 1.00 0.00 C ATOM 499 NZ LYS A 29 -5.843 5.320 4.065 1.00 0.00 N ATOM 0 H LYS A 29 -9.689 1.370 0.487 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.657 3.997 1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.392 2.364 3.075 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.814 1.879 2.487 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.874 4.727 3.152 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.365 3.739 4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.307 2.357 4.254 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.816 3.344 2.891 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.484 4.889 5.331 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.119 3.807 5.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.417 5.977 4.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.091 4.807 3.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.413 5.856 3.380 1.00 0.00 H new ATOM 513 N CYS A 30 -7.744 3.387 0.007 1.00 0.00 N ATOM 514 CA CYS A 30 -6.575 3.972 -0.627 1.00 0.00 C ATOM 515 C CYS A 30 -7.001 5.040 -1.635 1.00 0.00 C ATOM 516 O CYS A 30 -6.420 6.126 -1.688 1.00 0.00 O ATOM 517 CB CYS A 30 -5.769 2.868 -1.322 1.00 0.00 C ATOM 518 SG CYS A 30 -4.018 3.270 -1.613 1.00 0.00 S ATOM 0 H CYS A 30 -7.827 2.380 -0.130 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.951 4.447 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.824 1.962 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.239 2.642 -2.279 1.00 0.00 H new ATOM 523 N GLY A 31 -8.059 4.746 -2.385 1.00 0.00 N ATOM 524 CA GLY A 31 -8.581 5.702 -3.349 1.00 0.00 C ATOM 525 C GLY A 31 -9.440 6.769 -2.695 1.00 0.00 C ATOM 526 O GLY A 31 -9.783 7.773 -3.319 1.00 0.00 O ATOM 0 H GLY A 31 -8.566 3.862 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.751 6.177 -3.872 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.170 5.174 -4.099 1.00 0.00 H new ATOM 530 N TRP A 32 -9.745 6.582 -1.422 1.00 0.00 N ATOM 531 CA TRP A 32 -10.531 7.545 -0.670 1.00 0.00 C ATOM 532 C TRP A 32 -9.626 8.575 -0.006 1.00 0.00 C ATOM 533 O TRP A 32 -9.385 8.525 1.200 1.00 0.00 O ATOM 534 CB TRP A 32 -11.385 6.833 0.375 1.00 0.00 C ATOM 535 CG TRP A 32 -12.832 6.834 0.017 1.00 0.00 C ATOM 536 CD1 TRP A 32 -13.413 6.185 -1.034 1.00 0.00 C ATOM 537 CD2 TRP A 32 -13.880 7.534 0.689 1.00 0.00 C ATOM 538 NE1 TRP A 32 -14.758 6.445 -1.060 1.00 0.00 N ATOM 539 CE2 TRP A 32 -15.069 7.267 -0.009 1.00 0.00 C ATOM 540 CE3 TRP A 32 -13.931 8.361 1.814 1.00 0.00 C ATOM 541 CZ2 TRP A 32 -16.290 7.799 0.375 1.00 0.00 C ATOM 542 CZ3 TRP A 32 -15.148 8.887 2.197 1.00 0.00 C ATOM 543 CH2 TRP A 32 -16.315 8.606 1.479 1.00 0.00 C ATOM 0 H TRP A 32 -9.457 5.765 -0.884 1.00 0.00 H new ATOM 0 HA TRP A 32 -11.192 8.066 -1.363 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -11.040 5.805 0.484 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -11.252 7.318 1.342 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -12.889 5.559 -1.741 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -15.419 6.086 -1.749 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -13.035 8.584 2.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -17.192 7.583 -0.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -15.200 9.526 3.066 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -17.253 9.034 1.802 1.00 0.00 H new ATOM 554 N PHE A 33 -9.116 9.500 -0.805 1.00 0.00 N ATOM 555 CA PHE A 33 -8.245 10.551 -0.300 1.00 0.00 C ATOM 556 C PHE A 33 -9.050 11.817 -0.048 1.00 0.00 C ATOM 557 O PHE A 33 -8.494 12.773 0.526 1.00 0.00 O ATOM 558 CB PHE A 33 -7.105 10.833 -1.285 1.00 0.00 C ATOM 559 CG PHE A 33 -7.570 11.171 -2.675 1.00 0.00 C ATOM 560 CD1 PHE A 33 -7.896 12.475 -3.019 1.00 0.00 C ATOM 561 CD2 PHE A 33 -7.678 10.185 -3.640 1.00 0.00 C ATOM 562 CE1 PHE A 33 -8.321 12.786 -4.295 1.00 0.00 C ATOM 563 CE2 PHE A 33 -8.104 10.489 -4.918 1.00 0.00 C ATOM 564 CZ PHE A 33 -8.427 11.791 -5.247 1.00 0.00 C ATOM 565 OXT PHE A 33 -10.239 11.847 -0.428 1.00 0.00 O ATOM 0 H PHE A 33 -9.291 9.544 -1.809 1.00 0.00 H new ATOM 0 HA PHE A 33 -7.807 10.216 0.640 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.504 11.658 -0.903 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -6.455 9.960 -1.332 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -7.816 13.257 -2.279 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.426 9.165 -3.391 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -8.570 13.806 -4.549 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.185 9.709 -5.660 1.00 0.00 H new ATOM 0 HZ PHE A 33 -8.761 12.030 -6.246 1.00 0.00 H new TER 575 PHE A 33 HETATM 576 ZN ZN A 34 -2.726 2.074 -0.100 1.00 0.00 ZN