USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=9 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 Single : A 1 GLY N :NH3+ 143:sc= 0.025 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0179 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 148:sc= -1.25 (180deg=-1.71!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 7:sc= 0.484 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.379 X(o=-0.38,f=-0.35) USER MOD Single : A 25 GLN : amide:sc= -0.549 X(o=-0.55,f=-0.16) USER MOD Single : A 27 MET CE :methyl -172:sc= 0 (180deg=-0.065) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0.515 (180deg=0.445) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.125 -16.643 8.537 1.00 0.00 N ATOM 2 CA GLY A 1 8.904 -17.284 7.219 1.00 0.00 C ATOM 3 C GLY A 1 10.151 -17.983 6.725 1.00 0.00 C ATOM 4 O GLY A 1 11.266 -17.513 6.962 1.00 0.00 O ATOM 0 H1 GLY A 1 8.608 -15.742 8.576 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.782 -17.272 9.291 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.141 -16.465 8.671 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.089 -18.003 7.296 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.597 -16.530 6.494 1.00 0.00 H new ATOM 10 N SER A 2 9.973 -19.121 6.068 1.00 0.00 N ATOM 11 CA SER A 2 11.098 -19.894 5.561 1.00 0.00 C ATOM 12 C SER A 2 11.775 -19.161 4.407 1.00 0.00 C ATOM 13 O SER A 2 13.001 -19.145 4.303 1.00 0.00 O ATOM 14 CB SER A 2 10.619 -21.277 5.114 1.00 0.00 C ATOM 15 OG SER A 2 9.513 -21.705 5.895 1.00 0.00 O ATOM 0 H SER A 2 9.059 -19.530 5.874 1.00 0.00 H new ATOM 0 HA SER A 2 11.830 -20.017 6.359 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.337 -21.246 4.062 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.434 -21.996 5.205 1.00 0.00 H new ATOM 0 HG SER A 2 9.221 -22.590 5.592 1.00 0.00 H new ATOM 21 N ARG A 3 10.977 -18.500 3.578 1.00 0.00 N ATOM 22 CA ARG A 3 11.505 -17.709 2.477 1.00 0.00 C ATOM 23 C ARG A 3 10.868 -16.325 2.480 1.00 0.00 C ATOM 24 O ARG A 3 10.064 -16.008 3.362 1.00 0.00 O ATOM 25 CB ARG A 3 11.243 -18.409 1.138 1.00 0.00 C ATOM 26 CG ARG A 3 12.079 -19.663 0.925 1.00 0.00 C ATOM 27 CD ARG A 3 13.540 -19.327 0.659 1.00 0.00 C ATOM 28 NE ARG A 3 14.320 -19.247 1.895 1.00 0.00 N ATOM 29 CZ ARG A 3 15.650 -19.259 1.940 1.00 0.00 C ATOM 30 NH1 ARG A 3 16.357 -19.354 0.821 1.00 0.00 N ATOM 31 NH2 ARG A 3 16.273 -19.171 3.107 1.00 0.00 N ATOM 0 H ARG A 3 9.959 -18.497 3.649 1.00 0.00 H new ATOM 0 HA ARG A 3 12.582 -17.605 2.607 1.00 0.00 H new ATOM 0 HB2 ARG A 3 10.187 -18.673 1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.443 -17.708 0.327 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.007 -20.302 1.805 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.677 -20.230 0.085 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.973 -20.085 0.006 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.602 -18.376 0.129 1.00 0.00 H new ATOM 0 HE ARG A 3 13.812 -19.178 2.777 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.881 -19.418 -0.079 1.00 0.00 H new ATOM 0 HH12 ARG A 3 17.376 -19.363 0.861 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.733 -19.094 3.969 1.00 0.00 H new ATOM 0 HH22 ARG A 3 17.292 -19.180 3.143 1.00 0.00 H new ATOM 45 N LEU A 4 11.211 -15.513 1.490 1.00 0.00 N ATOM 46 CA LEU A 4 10.627 -14.187 1.361 1.00 0.00 C ATOM 47 C LEU A 4 9.182 -14.300 0.889 1.00 0.00 C ATOM 48 O LEU A 4 8.904 -14.929 -0.132 1.00 0.00 O ATOM 49 CB LEU A 4 11.439 -13.333 0.383 1.00 0.00 C ATOM 50 CG LEU A 4 10.783 -12.009 -0.023 1.00 0.00 C ATOM 51 CD1 LEU A 4 11.530 -10.830 0.582 1.00 0.00 C ATOM 52 CD2 LEU A 4 10.722 -11.885 -1.539 1.00 0.00 C ATOM 0 H LEU A 4 11.890 -15.749 0.766 1.00 0.00 H new ATOM 0 HA LEU A 4 10.645 -13.701 2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.409 -13.118 0.832 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.627 -13.919 -0.517 1.00 0.00 H new ATOM 0 HG LEU A 4 9.764 -12.000 0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.047 -9.900 0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.517 -10.910 1.669 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.562 -10.834 0.230 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.253 -10.939 -1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.732 -11.919 -1.948 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.137 -12.709 -1.948 1.00 0.00 H new ATOM 64 N PRO A 5 8.236 -13.752 1.660 1.00 0.00 N ATOM 65 CA PRO A 5 6.816 -13.837 1.333 1.00 0.00 C ATOM 66 C PRO A 5 6.417 -12.879 0.216 1.00 0.00 C ATOM 67 O PRO A 5 6.821 -11.712 0.202 1.00 0.00 O ATOM 68 CB PRO A 5 6.130 -13.456 2.645 1.00 0.00 C ATOM 69 CG PRO A 5 7.106 -12.574 3.343 1.00 0.00 C ATOM 70 CD PRO A 5 8.474 -13.046 2.933 1.00 0.00 C ATOM 0 HA PRO A 5 6.539 -14.825 0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.188 -12.938 2.463 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.898 -14.339 3.241 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.955 -11.531 3.064 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.982 -12.636 4.424 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.163 -12.211 2.805 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.910 -13.707 3.682 1.00 0.00 H new ATOM 78 N LYS A 6 5.607 -13.372 -0.705 1.00 0.00 N ATOM 79 CA LYS A 6 5.111 -12.556 -1.800 1.00 0.00 C ATOM 80 C LYS A 6 3.691 -12.108 -1.495 1.00 0.00 C ATOM 81 O LYS A 6 2.738 -12.846 -1.734 1.00 0.00 O ATOM 82 CB LYS A 6 5.148 -13.332 -3.121 1.00 0.00 C ATOM 83 CG LYS A 6 6.449 -14.082 -3.361 1.00 0.00 C ATOM 84 CD LYS A 6 6.286 -15.570 -3.108 1.00 0.00 C ATOM 85 CE LYS A 6 7.055 -16.402 -4.117 1.00 0.00 C ATOM 86 NZ LYS A 6 7.283 -17.790 -3.629 1.00 0.00 N ATOM 0 H LYS A 6 5.278 -14.337 -0.716 1.00 0.00 H new ATOM 0 HA LYS A 6 5.754 -11.682 -1.904 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.322 -14.043 -3.136 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.984 -12.636 -3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.780 -13.920 -4.387 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.226 -13.684 -2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.632 -15.807 -2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.229 -15.832 -3.151 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.505 -16.433 -5.057 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.014 -15.927 -4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.811 -18.328 -4.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.830 -17.762 -2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.367 -18.252 -3.455 1.00 0.00 H new ATOM 100 N LEU A 7 3.562 -10.945 -0.881 1.00 0.00 N ATOM 101 CA LEU A 7 2.258 -10.452 -0.460 1.00 0.00 C ATOM 102 C LEU A 7 1.608 -9.623 -1.554 1.00 0.00 C ATOM 103 O LEU A 7 2.055 -9.618 -2.700 1.00 0.00 O ATOM 104 CB LEU A 7 2.379 -9.606 0.811 1.00 0.00 C ATOM 105 CG LEU A 7 2.443 -10.379 2.131 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.627 -11.664 2.053 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.886 -10.680 2.496 1.00 0.00 C ATOM 0 H LEU A 7 4.341 -10.324 -0.662 1.00 0.00 H new ATOM 0 HA LEU A 7 1.633 -11.321 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.275 -8.991 0.730 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.528 -8.926 0.853 1.00 0.00 H new ATOM 0 HG LEU A 7 2.009 -9.756 2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.690 -12.193 3.004 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.586 -11.421 1.841 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.021 -12.298 1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.916 -11.230 3.437 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.342 -11.281 1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.436 -9.745 2.604 1.00 0.00 H new ATOM 119 N TYR A 8 0.571 -8.901 -1.174 1.00 0.00 N ATOM 120 CA TYR A 8 -0.154 -8.036 -2.088 1.00 0.00 C ATOM 121 C TYR A 8 0.068 -6.593 -1.679 1.00 0.00 C ATOM 122 O TYR A 8 -0.618 -6.074 -0.801 1.00 0.00 O ATOM 123 CB TYR A 8 -1.649 -8.385 -2.074 1.00 0.00 C ATOM 124 CG TYR A 8 -1.910 -9.877 -2.081 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.760 -10.632 -0.924 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.279 -10.535 -3.246 1.00 0.00 C ATOM 127 CE1 TYR A 8 -1.968 -11.992 -0.924 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.489 -11.901 -3.255 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.332 -12.625 -2.092 1.00 0.00 C ATOM 130 OH TYR A 8 -2.539 -13.989 -2.099 1.00 0.00 O ATOM 0 H TYR A 8 0.206 -8.897 -0.221 1.00 0.00 H new ATOM 0 HA TYR A 8 0.213 -8.180 -3.104 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.111 -7.945 -1.190 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.130 -7.934 -2.942 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.474 -10.141 -0.006 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.404 -9.971 -4.159 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.847 -12.560 -0.013 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.775 -12.399 -4.169 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.791 -14.277 -3.001 1.00 0.00 H new ATOM 140 N LEU A 9 1.155 -6.029 -2.164 1.00 0.00 N ATOM 141 CA LEU A 9 1.585 -4.711 -1.735 1.00 0.00 C ATOM 142 C LEU A 9 0.729 -3.615 -2.353 1.00 0.00 C ATOM 143 O LEU A 9 0.645 -3.500 -3.576 1.00 0.00 O ATOM 144 CB LEU A 9 3.048 -4.494 -2.114 1.00 0.00 C ATOM 145 CG LEU A 9 3.599 -3.093 -1.842 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.955 -2.930 -0.379 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.821 -2.833 -2.698 1.00 0.00 C ATOM 0 H LEU A 9 1.761 -6.464 -2.859 1.00 0.00 H new ATOM 0 HA LEU A 9 1.472 -4.659 -0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.657 -5.217 -1.570 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.166 -4.712 -3.175 1.00 0.00 H new ATOM 0 HG LEU A 9 2.824 -2.370 -2.095 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.345 -1.926 -0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.065 -3.082 0.231 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.712 -3.664 -0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.202 -1.832 -2.494 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.591 -3.569 -2.466 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.551 -2.910 -3.751 1.00 0.00 H new ATOM 159 N CYS A 10 0.231 -2.726 -1.511 1.00 0.00 N ATOM 160 CA CYS A 10 -0.431 -1.540 -1.985 1.00 0.00 C ATOM 161 C CYS A 10 0.617 -0.567 -2.474 1.00 0.00 C ATOM 162 O CYS A 10 1.434 -0.082 -1.700 1.00 0.00 O ATOM 163 CB CYS A 10 -1.253 -0.887 -0.873 1.00 0.00 C ATOM 164 SG CYS A 10 -1.609 0.874 -1.174 1.00 0.00 S ATOM 0 H CYS A 10 0.277 -2.810 -0.496 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.110 -1.812 -2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.194 -1.426 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.716 -0.985 0.071 1.00 0.00 H new ATOM 169 N GLU A 11 0.648 -0.341 -3.764 1.00 0.00 N ATOM 170 CA GLU A 11 1.627 0.553 -4.344 1.00 0.00 C ATOM 171 C GLU A 11 1.170 2.009 -4.231 1.00 0.00 C ATOM 172 O GLU A 11 1.681 2.883 -4.930 1.00 0.00 O ATOM 173 CB GLU A 11 1.885 0.178 -5.802 1.00 0.00 C ATOM 174 CG GLU A 11 3.143 -0.652 -5.979 1.00 0.00 C ATOM 175 CD GLU A 11 3.077 -1.588 -7.164 1.00 0.00 C ATOM 176 OE1 GLU A 11 3.260 -1.120 -8.309 1.00 0.00 O ATOM 177 OE2 GLU A 11 2.846 -2.796 -6.955 1.00 0.00 O ATOM 0 H GLU A 11 0.007 -0.763 -4.436 1.00 0.00 H new ATOM 0 HA GLU A 11 2.560 0.451 -3.789 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.030 -0.379 -6.187 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.968 1.087 -6.398 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.997 0.015 -6.098 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.317 -1.234 -5.074 1.00 0.00 H new ATOM 184 N PHE A 12 0.221 2.271 -3.339 1.00 0.00 N ATOM 185 CA PHE A 12 -0.279 3.623 -3.138 1.00 0.00 C ATOM 186 C PHE A 12 0.268 4.215 -1.841 1.00 0.00 C ATOM 187 O PHE A 12 0.836 5.311 -1.851 1.00 0.00 O ATOM 188 CB PHE A 12 -1.810 3.630 -3.142 1.00 0.00 C ATOM 189 CG PHE A 12 -2.403 2.789 -4.238 1.00 0.00 C ATOM 190 CD1 PHE A 12 -2.110 3.052 -5.569 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.243 1.730 -3.937 1.00 0.00 C ATOM 192 CE1 PHE A 12 -2.644 2.275 -6.574 1.00 0.00 C ATOM 193 CE2 PHE A 12 -3.780 0.949 -4.938 1.00 0.00 C ATOM 194 CZ PHE A 12 -3.481 1.221 -6.260 1.00 0.00 C ATOM 0 H PHE A 12 -0.216 1.566 -2.746 1.00 0.00 H new ATOM 0 HA PHE A 12 0.068 4.247 -3.962 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.171 3.268 -2.179 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.162 4.656 -3.249 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.456 3.874 -5.820 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.480 1.513 -2.906 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.409 2.489 -7.606 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.433 0.126 -4.690 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.901 0.611 -7.046 1.00 0.00 H new ATOM 204 N CYS A 13 0.215 3.445 -0.755 1.00 0.00 N ATOM 205 CA CYS A 13 0.835 3.870 0.498 1.00 0.00 C ATOM 206 C CYS A 13 2.030 2.975 0.826 1.00 0.00 C ATOM 207 O CYS A 13 2.822 3.274 1.725 1.00 0.00 O ATOM 208 CB CYS A 13 -0.178 3.884 1.656 1.00 0.00 C ATOM 209 SG CYS A 13 -0.814 2.252 2.166 1.00 0.00 S ATOM 0 H CYS A 13 -0.245 2.535 -0.717 1.00 0.00 H new ATOM 0 HA CYS A 13 1.190 4.892 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.290 4.357 2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.023 4.510 1.368 1.00 0.00 H new ATOM 214 N LEU A 14 2.171 1.910 0.039 1.00 0.00 N ATOM 215 CA LEU A 14 3.290 0.974 0.143 1.00 0.00 C ATOM 216 C LEU A 14 3.226 0.153 1.424 1.00 0.00 C ATOM 217 O LEU A 14 4.118 0.219 2.271 1.00 0.00 O ATOM 218 CB LEU A 14 4.633 1.703 0.014 1.00 0.00 C ATOM 219 CG LEU A 14 4.946 2.200 -1.398 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.769 3.475 -1.350 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.668 1.125 -2.196 1.00 0.00 C ATOM 0 H LEU A 14 1.506 1.670 -0.696 1.00 0.00 H new ATOM 0 HA LEU A 14 3.207 0.275 -0.689 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.638 2.554 0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.430 1.032 0.335 1.00 0.00 H new ATOM 0 HG LEU A 14 4.003 2.423 -1.898 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.980 3.810 -2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.212 4.248 -0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.707 3.283 -0.829 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.882 1.498 -3.198 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.602 0.868 -1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.038 0.238 -2.266 1.00 0.00 H new ATOM 233 N LYS A 15 2.216 -0.704 1.502 1.00 0.00 N ATOM 234 CA LYS A 15 2.072 -1.628 2.615 1.00 0.00 C ATOM 235 C LYS A 15 1.666 -3.012 2.107 1.00 0.00 C ATOM 236 O LYS A 15 0.721 -3.142 1.327 1.00 0.00 O ATOM 237 CB LYS A 15 1.032 -1.110 3.609 1.00 0.00 C ATOM 238 CG LYS A 15 1.465 -1.233 5.061 1.00 0.00 C ATOM 239 CD LYS A 15 0.887 -2.483 5.708 1.00 0.00 C ATOM 240 CE LYS A 15 1.597 -2.822 7.008 1.00 0.00 C ATOM 241 NZ LYS A 15 1.016 -2.091 8.166 1.00 0.00 N ATOM 0 H LYS A 15 1.480 -0.777 0.800 1.00 0.00 H new ATOM 0 HA LYS A 15 3.033 -1.707 3.123 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.821 -0.064 3.389 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.101 -1.660 3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.553 -1.263 5.117 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.141 -0.352 5.615 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.175 -2.335 5.901 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.971 -3.322 5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.533 -3.895 7.187 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.655 -2.577 6.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.529 -2.350 9.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.100 -1.067 8.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.013 -2.344 8.268 1.00 0.00 H new ATOM 255 N TYR A 16 2.440 -4.025 2.478 1.00 0.00 N ATOM 256 CA TYR A 16 2.196 -5.393 2.030 1.00 0.00 C ATOM 257 C TYR A 16 0.972 -5.986 2.722 1.00 0.00 C ATOM 258 O TYR A 16 0.980 -6.185 3.936 1.00 0.00 O ATOM 259 CB TYR A 16 3.419 -6.269 2.326 1.00 0.00 C ATOM 260 CG TYR A 16 4.483 -6.230 1.250 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.293 -6.869 0.032 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.679 -5.552 1.455 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.263 -6.838 -0.950 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.654 -5.515 0.473 1.00 0.00 C ATOM 265 CZ TYR A 16 6.441 -6.159 -0.726 1.00 0.00 C ATOM 266 OH TYR A 16 7.415 -6.133 -1.701 1.00 0.00 O ATOM 0 H TYR A 16 3.248 -3.924 3.092 1.00 0.00 H new ATOM 0 HA TYR A 16 2.013 -5.367 0.956 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.861 -5.950 3.270 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.090 -7.300 2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.370 -7.400 -0.150 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.850 -5.047 2.394 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.099 -7.344 -1.890 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.578 -4.983 0.646 1.00 0.00 H new ATOM 0 HH TYR A 16 8.181 -5.611 -1.384 1.00 0.00 H new ATOM 276 N MET A 17 -0.056 -6.311 1.947 1.00 0.00 N ATOM 277 CA MET A 17 -1.260 -6.930 2.490 1.00 0.00 C ATOM 278 C MET A 17 -1.135 -8.448 2.446 1.00 0.00 C ATOM 279 O MET A 17 -0.542 -8.998 1.520 1.00 0.00 O ATOM 280 CB MET A 17 -2.489 -6.477 1.705 1.00 0.00 C ATOM 281 CG MET A 17 -2.799 -5.002 1.873 1.00 0.00 C ATOM 282 SD MET A 17 -3.056 -4.534 3.596 1.00 0.00 S ATOM 283 CE MET A 17 -2.168 -2.981 3.651 1.00 0.00 C ATOM 0 H MET A 17 -0.080 -6.156 0.939 1.00 0.00 H new ATOM 0 HA MET A 17 -1.376 -6.618 3.528 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.335 -6.690 0.647 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.352 -7.061 2.025 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.980 -4.414 1.460 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.691 -4.755 1.297 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.649 -2.312 4.364 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.138 -3.161 3.960 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.175 -2.523 2.662 1.00 0.00 H new ATOM 293 N LYS A 18 -1.633 -9.114 3.481 1.00 0.00 N ATOM 294 CA LYS A 18 -1.474 -10.561 3.605 1.00 0.00 C ATOM 295 C LYS A 18 -2.599 -11.315 2.906 1.00 0.00 C ATOM 296 O LYS A 18 -2.622 -12.546 2.904 1.00 0.00 O ATOM 297 CB LYS A 18 -1.422 -10.969 5.081 1.00 0.00 C ATOM 298 CG LYS A 18 -0.682 -9.981 5.970 1.00 0.00 C ATOM 299 CD LYS A 18 0.821 -10.089 5.792 1.00 0.00 C ATOM 300 CE LYS A 18 1.558 -9.631 7.038 1.00 0.00 C ATOM 301 NZ LYS A 18 2.262 -10.755 7.711 1.00 0.00 N ATOM 0 H LYS A 18 -2.149 -8.678 4.245 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.535 -10.826 3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.441 -11.084 5.452 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.942 -11.944 5.161 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.005 -8.967 5.736 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.940 -10.165 7.013 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.090 -11.121 5.567 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.133 -9.485 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.280 -8.859 6.770 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.850 -9.178 7.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.753 -10.401 8.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.571 -11.480 7.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.956 -11.171 7.057 1.00 0.00 H new ATOM 315 N SER A 19 -3.530 -10.588 2.310 1.00 0.00 N ATOM 316 CA SER A 19 -4.644 -11.215 1.613 1.00 0.00 C ATOM 317 C SER A 19 -5.158 -10.327 0.484 1.00 0.00 C ATOM 318 O SER A 19 -5.171 -9.101 0.603 1.00 0.00 O ATOM 319 CB SER A 19 -5.771 -11.532 2.597 1.00 0.00 C ATOM 320 OG SER A 19 -5.406 -12.591 3.468 1.00 0.00 O ATOM 0 H SER A 19 -3.538 -9.568 2.294 1.00 0.00 H new ATOM 0 HA SER A 19 -4.287 -12.146 1.172 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.009 -10.643 3.181 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.672 -11.803 2.047 1.00 0.00 H new ATOM 0 HG SER A 19 -4.465 -12.825 3.323 1.00 0.00 H new ATOM 326 N ARG A 20 -5.571 -10.953 -0.611 1.00 0.00 N ATOM 327 CA ARG A 20 -6.081 -10.236 -1.769 1.00 0.00 C ATOM 328 C ARG A 20 -7.382 -9.516 -1.440 1.00 0.00 C ATOM 329 O ARG A 20 -7.580 -8.370 -1.831 1.00 0.00 O ATOM 330 CB ARG A 20 -6.301 -11.199 -2.935 1.00 0.00 C ATOM 331 CG ARG A 20 -6.191 -10.528 -4.289 1.00 0.00 C ATOM 332 CD ARG A 20 -5.950 -11.535 -5.400 1.00 0.00 C ATOM 333 NE ARG A 20 -4.769 -11.194 -6.188 1.00 0.00 N ATOM 334 CZ ARG A 20 -3.801 -12.054 -6.499 1.00 0.00 C ATOM 335 NH1 ARG A 20 -3.927 -13.340 -6.192 1.00 0.00 N ATOM 336 NH2 ARG A 20 -2.724 -11.633 -7.150 1.00 0.00 N ATOM 0 H ARG A 20 -5.561 -11.967 -0.720 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.339 -9.491 -2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.570 -12.005 -2.875 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.287 -11.655 -2.841 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.106 -9.972 -4.495 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.376 -9.805 -4.271 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.827 -12.529 -4.970 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.823 -11.575 -6.051 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.680 -10.234 -6.522 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.767 -13.671 -5.717 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.184 -13.997 -6.431 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.638 -10.651 -7.412 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.982 -12.291 -7.388 1.00 0.00 H new ATOM 350 N THR A 21 -8.253 -10.178 -0.688 1.00 0.00 N ATOM 351 CA THR A 21 -9.526 -9.589 -0.301 1.00 0.00 C ATOM 352 C THR A 21 -9.311 -8.427 0.680 1.00 0.00 C ATOM 353 O THR A 21 -10.049 -7.438 0.667 1.00 0.00 O ATOM 354 CB THR A 21 -10.473 -10.663 0.298 1.00 0.00 C ATOM 355 OG1 THR A 21 -11.783 -10.541 -0.269 1.00 0.00 O ATOM 356 CG2 THR A 21 -10.564 -10.568 1.815 1.00 0.00 C ATOM 0 H THR A 21 -8.100 -11.123 -0.335 1.00 0.00 H new ATOM 0 HA THR A 21 -10.003 -9.188 -1.195 1.00 0.00 H new ATOM 0 HB THR A 21 -10.051 -11.637 0.049 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.371 -11.225 0.115 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.238 -11.339 2.188 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.574 -10.710 2.248 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.945 -9.586 2.096 1.00 0.00 H new ATOM 364 N ILE A 22 -8.211 -8.485 1.424 1.00 0.00 N ATOM 365 CA ILE A 22 -7.840 -7.398 2.314 1.00 0.00 C ATOM 366 C ILE A 22 -7.275 -6.232 1.503 1.00 0.00 C ATOM 367 O ILE A 22 -7.618 -5.076 1.738 1.00 0.00 O ATOM 368 CB ILE A 22 -6.820 -7.875 3.377 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.562 -8.483 4.570 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.921 -6.736 3.839 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.753 -9.503 5.340 1.00 0.00 C ATOM 0 H ILE A 22 -7.564 -9.273 1.426 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.732 -7.059 2.841 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.183 -8.633 2.921 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.858 -7.682 5.248 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.478 -8.954 4.214 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.218 -7.107 4.585 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.370 -6.339 2.987 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.531 -5.946 4.277 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.347 -9.888 6.169 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.479 -10.325 4.678 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.849 -9.033 5.728 1.00 0.00 H new ATOM 382 N LEU A 23 -6.500 -6.558 0.476 1.00 0.00 N ATOM 383 CA LEU A 23 -5.959 -5.551 -0.426 1.00 0.00 C ATOM 384 C LEU A 23 -7.090 -4.890 -1.213 1.00 0.00 C ATOM 385 O LEU A 23 -7.083 -3.684 -1.436 1.00 0.00 O ATOM 386 CB LEU A 23 -4.941 -6.194 -1.381 1.00 0.00 C ATOM 387 CG LEU A 23 -3.774 -5.306 -1.845 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.663 -5.333 -3.359 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.916 -3.870 -1.349 1.00 0.00 C ATOM 0 H LEU A 23 -6.232 -7.515 0.247 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.451 -4.784 0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.525 -7.075 -0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.476 -6.542 -2.265 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.860 -5.712 -1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.833 -4.700 -3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.487 -6.356 -3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.589 -4.962 -3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.070 -3.279 -1.700 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.842 -3.442 -1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.937 -3.862 -0.259 1.00 0.00 H new ATOM 401 N GLN A 24 -8.077 -5.687 -1.597 1.00 0.00 N ATOM 402 CA GLN A 24 -9.218 -5.191 -2.355 1.00 0.00 C ATOM 403 C GLN A 24 -10.006 -4.149 -1.562 1.00 0.00 C ATOM 404 O GLN A 24 -10.404 -3.120 -2.103 1.00 0.00 O ATOM 405 CB GLN A 24 -10.134 -6.347 -2.748 1.00 0.00 C ATOM 406 CG GLN A 24 -9.989 -6.765 -4.199 1.00 0.00 C ATOM 407 CD GLN A 24 -10.274 -5.630 -5.162 1.00 0.00 C ATOM 408 OE1 GLN A 24 -11.415 -5.184 -5.296 1.00 0.00 O ATOM 409 NE2 GLN A 24 -9.240 -5.156 -5.836 1.00 0.00 N ATOM 0 H GLN A 24 -8.111 -6.686 -1.395 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.835 -4.712 -3.256 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.921 -7.203 -2.108 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.169 -6.060 -2.562 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.978 -7.135 -4.368 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.669 -7.591 -4.405 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.312 -5.555 -5.694 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.370 -4.391 -6.498 1.00 0.00 H new ATOM 418 N GLN A 25 -10.218 -4.412 -0.278 1.00 0.00 N ATOM 419 CA GLN A 25 -10.937 -3.472 0.576 1.00 0.00 C ATOM 420 C GLN A 25 -10.037 -2.287 0.933 1.00 0.00 C ATOM 421 O GLN A 25 -10.511 -1.170 1.147 1.00 0.00 O ATOM 422 CB GLN A 25 -11.446 -4.174 1.844 1.00 0.00 C ATOM 423 CG GLN A 25 -10.376 -4.407 2.895 1.00 0.00 C ATOM 424 CD GLN A 25 -10.773 -5.436 3.931 1.00 0.00 C ATOM 425 OE1 GLN A 25 -10.826 -5.138 5.124 1.00 0.00 O ATOM 426 NE2 GLN A 25 -11.057 -6.651 3.489 1.00 0.00 N ATOM 0 H GLN A 25 -9.905 -5.261 0.193 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.802 -3.095 0.030 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -12.246 -3.576 2.281 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.881 -5.134 1.565 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -9.458 -4.730 2.404 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.155 -3.464 3.395 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.001 -6.857 2.492 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -11.332 -7.381 4.146 1.00 0.00 H new ATOM 435 N HIS A 26 -8.733 -2.528 0.922 1.00 0.00 N ATOM 436 CA HIS A 26 -7.749 -1.490 1.192 1.00 0.00 C ATOM 437 C HIS A 26 -7.649 -0.522 0.013 1.00 0.00 C ATOM 438 O HIS A 26 -7.514 0.688 0.198 1.00 0.00 O ATOM 439 CB HIS A 26 -6.380 -2.132 1.470 1.00 0.00 C ATOM 440 CG HIS A 26 -5.283 -1.146 1.712 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.806 -0.815 2.968 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.591 -0.376 0.832 1.00 0.00 C ATOM 443 CE1 HIS A 26 -3.869 0.134 2.812 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.711 0.418 1.544 1.00 0.00 N ATOM 0 H HIS A 26 -8.329 -3.444 0.727 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.066 -0.927 2.070 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.466 -2.784 2.339 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.107 -2.763 0.624 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.111 -1.219 3.853 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.708 -0.383 -0.242 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.322 0.598 3.620 1.00 0.00 H new ATOM 452 N MET A 27 -7.690 -1.069 -1.198 1.00 0.00 N ATOM 453 CA MET A 27 -7.539 -0.276 -2.417 1.00 0.00 C ATOM 454 C MET A 27 -8.670 0.731 -2.570 1.00 0.00 C ATOM 455 O MET A 27 -8.520 1.745 -3.253 1.00 0.00 O ATOM 456 CB MET A 27 -7.487 -1.193 -3.633 1.00 0.00 C ATOM 457 CG MET A 27 -6.136 -1.860 -3.828 1.00 0.00 C ATOM 458 SD MET A 27 -6.105 -2.961 -5.258 1.00 0.00 S ATOM 459 CE MET A 27 -5.797 -1.790 -6.578 1.00 0.00 C ATOM 0 H MET A 27 -7.828 -2.066 -1.363 1.00 0.00 H new ATOM 0 HA MET A 27 -6.604 0.279 -2.343 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.253 -1.962 -3.532 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.731 -0.616 -4.525 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.370 -1.093 -3.948 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.882 -2.427 -2.932 1.00 0.00 H new ATOM 0 HE1 MET A 27 -5.891 -2.293 -7.540 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.522 -0.978 -6.521 1.00 0.00 H new ATOM 0 HE3 MET A 27 -4.790 -1.385 -6.477 1.00 0.00 H new ATOM 469 N LYS A 28 -9.776 0.477 -1.881 1.00 0.00 N ATOM 470 CA LYS A 28 -10.901 1.401 -1.878 1.00 0.00 C ATOM 471 C LYS A 28 -10.547 2.649 -1.076 1.00 0.00 C ATOM 472 O LYS A 28 -10.780 3.771 -1.518 1.00 0.00 O ATOM 473 CB LYS A 28 -12.143 0.729 -1.286 1.00 0.00 C ATOM 474 CG LYS A 28 -13.150 0.276 -2.331 1.00 0.00 C ATOM 475 CD LYS A 28 -12.616 -0.883 -3.155 1.00 0.00 C ATOM 476 CE LYS A 28 -12.778 -0.627 -4.645 1.00 0.00 C ATOM 477 NZ LYS A 28 -13.913 -1.390 -5.225 1.00 0.00 N ATOM 0 H LYS A 28 -9.917 -0.361 -1.317 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.120 1.689 -2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.832 -0.133 -0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.630 1.424 -0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.076 -0.022 -1.840 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.393 1.110 -2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.562 -1.040 -2.924 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.142 -1.798 -2.882 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.934 0.438 -4.814 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.857 -0.900 -5.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.986 -1.185 -6.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.753 -2.408 -5.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.796 -1.112 -4.752 1.00 0.00 H new ATOM 491 N LYS A 29 -9.903 2.437 0.069 1.00 0.00 N ATOM 492 CA LYS A 29 -9.453 3.533 0.917 1.00 0.00 C ATOM 493 C LYS A 29 -8.296 4.274 0.259 1.00 0.00 C ATOM 494 O LYS A 29 -8.186 5.493 0.346 1.00 0.00 O ATOM 495 CB LYS A 29 -9.028 2.997 2.291 1.00 0.00 C ATOM 496 CG LYS A 29 -8.168 3.958 3.098 1.00 0.00 C ATOM 497 CD LYS A 29 -6.701 3.545 3.082 1.00 0.00 C ATOM 498 CE LYS A 29 -5.782 4.745 3.248 1.00 0.00 C ATOM 499 NZ LYS A 29 -5.356 5.313 1.941 1.00 0.00 N ATOM 0 H LYS A 29 -9.681 1.510 0.431 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.279 4.231 1.052 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.922 2.756 2.867 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.479 2.066 2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.268 4.965 2.693 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.526 3.992 4.127 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.515 2.829 3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.475 3.039 2.143 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.293 5.514 3.827 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.901 4.450 3.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.691 6.096 2.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.890 4.574 1.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.189 5.666 1.428 1.00 0.00 H new ATOM 513 N CYS A 30 -7.401 3.513 -0.342 1.00 0.00 N ATOM 514 CA CYS A 30 -6.222 4.059 -0.966 1.00 0.00 C ATOM 515 C CYS A 30 -6.472 4.387 -2.440 1.00 0.00 C ATOM 516 O CYS A 30 -5.548 4.369 -3.255 1.00 0.00 O ATOM 517 CB CYS A 30 -5.091 3.051 -0.828 1.00 0.00 C ATOM 518 SG CYS A 30 -3.720 3.600 0.238 1.00 0.00 S ATOM 0 H CYS A 30 -7.476 2.498 -0.409 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.954 4.992 -0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.496 2.121 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.697 2.827 -1.819 1.00 0.00 H new ATOM 523 N GLY A 31 -7.718 4.690 -2.773 1.00 0.00 N ATOM 524 CA GLY A 31 -8.061 5.015 -4.141 1.00 0.00 C ATOM 525 C GLY A 31 -9.512 5.410 -4.285 1.00 0.00 C ATOM 526 O GLY A 31 -10.249 4.817 -5.077 1.00 0.00 O ATOM 0 H GLY A 31 -8.499 4.716 -2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.427 5.831 -4.489 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.854 4.156 -4.780 1.00 0.00 H new ATOM 530 N TRP A 32 -9.924 6.400 -3.506 1.00 0.00 N ATOM 531 CA TRP A 32 -11.297 6.877 -3.540 1.00 0.00 C ATOM 532 C TRP A 32 -11.573 7.608 -4.846 1.00 0.00 C ATOM 533 O TRP A 32 -12.670 7.519 -5.402 1.00 0.00 O ATOM 534 CB TRP A 32 -11.571 7.801 -2.354 1.00 0.00 C ATOM 535 CG TRP A 32 -11.912 7.073 -1.092 1.00 0.00 C ATOM 536 CD1 TRP A 32 -11.296 7.199 0.119 1.00 0.00 C ATOM 537 CD2 TRP A 32 -12.953 6.106 -0.915 1.00 0.00 C ATOM 538 NE1 TRP A 32 -11.894 6.373 1.040 1.00 0.00 N ATOM 539 CE2 TRP A 32 -12.910 5.687 0.426 1.00 0.00 C ATOM 540 CE3 TRP A 32 -13.917 5.554 -1.765 1.00 0.00 C ATOM 541 CZ2 TRP A 32 -13.792 4.740 0.939 1.00 0.00 C ATOM 542 CZ3 TRP A 32 -14.792 4.615 -1.255 1.00 0.00 C ATOM 543 CH2 TRP A 32 -14.725 4.216 0.086 1.00 0.00 C ATOM 0 H TRP A 32 -9.324 6.889 -2.841 1.00 0.00 H new ATOM 0 HA TRP A 32 -11.961 6.015 -3.473 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -10.693 8.423 -2.179 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -12.391 8.472 -2.609 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -10.461 7.852 0.324 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -11.626 6.285 2.020 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -13.976 5.856 -2.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -13.742 4.430 1.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -15.541 4.181 -1.901 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -15.424 3.480 0.454 1.00 0.00 H new ATOM 554 N PHE A 33 -10.551 8.270 -5.367 1.00 0.00 N ATOM 555 CA PHE A 33 -10.663 8.962 -6.638 1.00 0.00 C ATOM 556 C PHE A 33 -9.535 8.543 -7.571 1.00 0.00 C ATOM 557 O PHE A 33 -9.824 8.184 -8.730 1.00 0.00 O ATOM 558 CB PHE A 33 -10.635 10.479 -6.431 1.00 0.00 C ATOM 559 CG PHE A 33 -11.365 11.238 -7.500 1.00 0.00 C ATOM 560 CD1 PHE A 33 -12.744 11.344 -7.472 1.00 0.00 C ATOM 561 CD2 PHE A 33 -10.671 11.843 -8.536 1.00 0.00 C ATOM 562 CE1 PHE A 33 -13.422 12.039 -8.455 1.00 0.00 C ATOM 563 CE2 PHE A 33 -11.342 12.539 -9.523 1.00 0.00 C ATOM 564 CZ PHE A 33 -12.719 12.637 -9.481 1.00 0.00 C ATOM 565 OXT PHE A 33 -8.365 8.561 -7.136 1.00 0.00 O ATOM 0 H PHE A 33 -9.634 8.341 -4.927 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.616 8.690 -7.092 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -11.076 10.715 -5.462 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -9.599 10.815 -6.400 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -13.298 10.877 -6.671 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -9.594 11.770 -8.572 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.499 12.114 -8.421 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -10.791 13.006 -10.326 1.00 0.00 H new ATOM 0 HZ PHE A 33 -13.245 13.181 -10.251 1.00 0.00 H new TER 575 PHE A 33 HETATM 576 ZN ZN A 34 -2.498 1.726 0.727 1.00 0.00 ZN