USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 274 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 Set 1.1: A 24 SER OG : rot -167:sc= 0.933 USER MOD Set 1.2: A 27 HIS :FLIP no HD1:sc= 0.368 F(o=-1.3,f=1.3) USER MOD Single : A 1 ASP N :NH3+ -120:sc= 0.137 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.0297 (180deg=-0.218) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0582 X(o=-0.058,f=-0.46) USER MOD Single : A 31 LYS NZ :NH3+ -165:sc= 1.16 (180deg=1.03) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.159 14.050 1.551 1.00 0.00 N ATOM 2 CA ASP A 1 -5.161 12.970 1.479 1.00 0.00 C ATOM 3 C ASP A 1 -5.669 11.868 0.600 1.00 0.00 C ATOM 4 O ASP A 1 -6.768 11.959 0.045 1.00 0.00 O ATOM 5 CB ASP A 1 -4.836 12.386 2.864 1.00 0.00 C ATOM 6 CG ASP A 1 -4.131 13.347 3.761 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.899 13.395 3.734 1.00 0.00 O ATOM 8 OD2 ASP A 1 -4.807 14.066 4.520 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.742 14.932 1.191 1.00 0.00 H new ATOM 0 H2 ASP A 1 -6.987 13.797 0.974 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.454 14.185 2.539 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.249 13.402 1.068 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.762 12.067 3.342 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.218 11.497 2.739 1.00 0.00 H new ATOM 15 N CYS A 2 -4.886 10.838 0.476 1.00 0.00 N ATOM 16 CA CYS A 2 -5.227 9.673 -0.281 1.00 0.00 C ATOM 17 C CYS A 2 -4.846 8.471 0.569 1.00 0.00 C ATOM 18 O CYS A 2 -3.955 8.585 1.434 1.00 0.00 O ATOM 19 CB CYS A 2 -4.464 9.682 -1.620 1.00 0.00 C ATOM 20 SG CYS A 2 -4.800 8.259 -2.727 1.00 0.00 S ATOM 0 H CYS A 2 -3.965 10.785 0.912 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.290 9.641 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.710 10.601 -2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.395 9.712 -1.409 1.00 0.00 H new ATOM 25 N LEU A 3 -5.520 7.351 0.379 1.00 0.00 N ATOM 26 CA LEU A 3 -5.247 6.171 1.173 1.00 0.00 C ATOM 27 C LEU A 3 -3.904 5.580 0.838 1.00 0.00 C ATOM 28 O LEU A 3 -3.538 5.431 -0.338 1.00 0.00 O ATOM 29 CB LEU A 3 -6.334 5.120 1.033 1.00 0.00 C ATOM 30 CG LEU A 3 -7.723 5.511 1.522 1.00 0.00 C ATOM 31 CD1 LEU A 3 -8.693 4.366 1.310 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.695 5.917 2.991 1.00 0.00 C ATOM 0 H LEU A 3 -6.257 7.236 -0.316 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.233 6.496 2.213 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.408 4.843 -0.019 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.019 4.229 1.576 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.057 6.371 0.942 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.682 4.657 1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.743 4.124 0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.352 3.493 1.866 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.700 6.191 3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.337 5.082 3.593 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.028 6.769 3.120 1.00 0.00 H new ATOM 44 N GLY A 4 -3.184 5.261 1.865 1.00 0.00 N ATOM 45 CA GLY A 4 -1.876 4.711 1.749 1.00 0.00 C ATOM 46 C GLY A 4 -0.979 5.338 2.766 1.00 0.00 C ATOM 47 O GLY A 4 -1.449 5.702 3.831 1.00 0.00 O ATOM 0 H GLY A 4 -3.498 5.379 2.828 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.910 3.631 1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.484 4.885 0.747 1.00 0.00 H new ATOM 51 N ALA A 5 0.296 5.478 2.444 1.00 0.00 N ATOM 52 CA ALA A 5 1.275 6.118 3.328 1.00 0.00 C ATOM 53 C ALA A 5 1.549 5.308 4.600 1.00 0.00 C ATOM 54 O ALA A 5 1.196 5.721 5.705 1.00 0.00 O ATOM 55 CB ALA A 5 0.927 7.582 3.645 1.00 0.00 C ATOM 0 H ALA A 5 0.690 5.152 1.561 1.00 0.00 H new ATOM 0 HA ALA A 5 2.207 6.135 2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.687 8.002 4.303 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.891 8.156 2.719 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.044 7.627 4.138 1.00 0.00 H new ATOM 61 N PHE A 6 2.068 4.098 4.403 1.00 0.00 N ATOM 62 CA PHE A 6 2.516 3.191 5.484 1.00 0.00 C ATOM 63 C PHE A 6 1.365 2.576 6.279 1.00 0.00 C ATOM 64 O PHE A 6 1.574 1.990 7.355 1.00 0.00 O ATOM 65 CB PHE A 6 3.531 3.870 6.426 1.00 0.00 C ATOM 66 CG PHE A 6 4.803 4.311 5.748 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.787 3.392 5.434 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.015 5.646 5.438 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.955 3.793 4.822 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.182 6.051 4.826 1.00 0.00 C ATOM 71 CZ PHE A 6 7.153 5.124 4.518 1.00 0.00 C ATOM 0 H PHE A 6 2.196 3.702 3.472 1.00 0.00 H new ATOM 0 HA PHE A 6 3.019 2.368 4.977 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.058 4.737 6.887 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.782 3.179 7.231 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.639 2.349 5.671 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.257 6.377 5.679 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.715 3.065 4.580 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.335 7.093 4.588 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.068 5.439 4.039 1.00 0.00 H new ATOM 81 N ARG A 7 0.164 2.668 5.750 1.00 0.00 N ATOM 82 CA ARG A 7 -0.984 2.062 6.398 1.00 0.00 C ATOM 83 C ARG A 7 -0.976 0.576 6.112 1.00 0.00 C ATOM 84 O ARG A 7 -0.767 0.170 4.961 1.00 0.00 O ATOM 85 CB ARG A 7 -2.309 2.689 5.924 1.00 0.00 C ATOM 86 CG ARG A 7 -2.468 4.178 6.237 1.00 0.00 C ATOM 87 CD ARG A 7 -2.402 4.474 7.727 1.00 0.00 C ATOM 88 NE ARG A 7 -3.473 3.809 8.478 1.00 0.00 N ATOM 89 CZ ARG A 7 -3.501 3.669 9.811 1.00 0.00 C ATOM 90 NH1 ARG A 7 -2.542 4.195 10.569 1.00 0.00 N ATOM 91 NH2 ARG A 7 -4.498 3.012 10.384 1.00 0.00 N ATOM 0 H ARG A 7 -0.045 3.153 4.878 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.912 2.241 7.471 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.395 2.548 4.847 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.135 2.146 6.383 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.686 4.738 5.724 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.422 4.528 5.843 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.436 4.153 8.116 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.467 5.551 7.884 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.254 3.425 7.946 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.776 4.711 10.137 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.573 4.082 11.582 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.242 2.614 9.811 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.522 2.904 11.398 1.00 0.00 H new ATOM 105 N LYS A 8 -1.143 -0.222 7.152 1.00 0.00 N ATOM 106 CA LYS A 8 -1.157 -1.669 7.027 1.00 0.00 C ATOM 107 C LYS A 8 -2.426 -2.113 6.329 1.00 0.00 C ATOM 108 O LYS A 8 -3.525 -1.618 6.632 1.00 0.00 O ATOM 109 CB LYS A 8 -0.999 -2.336 8.395 1.00 0.00 C ATOM 110 CG LYS A 8 0.326 -2.002 9.068 1.00 0.00 C ATOM 111 CD LYS A 8 0.479 -2.704 10.406 1.00 0.00 C ATOM 112 CE LYS A 8 1.811 -2.355 11.072 1.00 0.00 C ATOM 113 NZ LYS A 8 2.977 -2.741 10.235 1.00 0.00 N ATOM 0 H LYS A 8 -1.273 0.114 8.106 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.308 -1.982 6.419 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.818 -2.024 9.043 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.079 -3.417 8.278 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.148 -2.289 8.412 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.396 -0.924 9.214 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.343 -2.420 11.063 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.414 -3.783 10.262 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.847 -1.284 11.269 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.876 -2.859 12.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.845 -2.692 10.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.847 -3.711 9.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.056 -2.089 9.428 1.00 0.00 H new ATOM 127 N CYS A 9 -2.276 -3.012 5.410 1.00 0.00 N ATOM 128 CA CYS A 9 -3.342 -3.404 4.526 1.00 0.00 C ATOM 129 C CYS A 9 -3.240 -4.860 4.148 1.00 0.00 C ATOM 130 O CYS A 9 -2.267 -5.541 4.505 1.00 0.00 O ATOM 131 CB CYS A 9 -3.194 -2.559 3.282 1.00 0.00 C ATOM 132 SG CYS A 9 -1.442 -2.359 2.810 1.00 0.00 S ATOM 0 H CYS A 9 -1.399 -3.506 5.245 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.306 -3.261 5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.742 -3.020 2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.640 -1.579 3.452 1.00 0.00 H new ATOM 137 N ILE A 10 -4.251 -5.338 3.448 1.00 0.00 N ATOM 138 CA ILE A 10 -4.259 -6.665 2.902 1.00 0.00 C ATOM 139 C ILE A 10 -3.668 -6.563 1.499 1.00 0.00 C ATOM 140 O ILE A 10 -4.269 -5.944 0.623 1.00 0.00 O ATOM 141 CB ILE A 10 -5.707 -7.223 2.812 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.366 -7.205 4.201 1.00 0.00 C ATOM 143 CG2 ILE A 10 -5.703 -8.642 2.231 1.00 0.00 C ATOM 144 CD1 ILE A 10 -7.821 -7.613 4.207 1.00 0.00 C ATOM 0 H ILE A 10 -5.095 -4.803 3.245 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.685 -7.339 3.538 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.287 -6.587 2.144 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.812 -7.872 4.861 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.281 -6.201 4.617 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.726 -9.015 2.176 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.269 -8.625 1.231 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.112 -9.296 2.872 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.206 -7.572 5.226 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.392 -6.933 3.576 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.916 -8.629 3.824 1.00 0.00 H new ATOM 156 N PRO A 11 -2.494 -7.156 1.263 1.00 0.00 N ATOM 157 CA PRO A 11 -1.778 -7.026 -0.018 1.00 0.00 C ATOM 158 C PRO A 11 -2.472 -7.715 -1.197 1.00 0.00 C ATOM 159 O PRO A 11 -2.061 -7.559 -2.348 1.00 0.00 O ATOM 160 CB PRO A 11 -0.425 -7.677 0.256 1.00 0.00 C ATOM 161 CG PRO A 11 -0.662 -8.606 1.396 1.00 0.00 C ATOM 162 CD PRO A 11 -1.743 -7.986 2.230 1.00 0.00 C ATOM 0 HA PRO A 11 -1.721 -5.980 -0.321 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.062 -8.214 -0.620 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.328 -6.930 0.507 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.964 -9.590 1.038 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.248 -8.744 1.980 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.380 -8.743 2.689 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.330 -7.384 3.039 1.00 0.00 H new ATOM 170 N ASP A 12 -3.504 -8.468 -0.917 1.00 0.00 N ATOM 171 CA ASP A 12 -4.238 -9.171 -1.967 1.00 0.00 C ATOM 172 C ASP A 12 -5.462 -8.419 -2.416 1.00 0.00 C ATOM 173 O ASP A 12 -6.144 -8.833 -3.359 1.00 0.00 O ATOM 174 CB ASP A 12 -4.598 -10.597 -1.559 1.00 0.00 C ATOM 175 CG ASP A 12 -3.396 -11.494 -1.524 1.00 0.00 C ATOM 176 OD1 ASP A 12 -2.995 -11.997 -2.588 1.00 0.00 O ATOM 177 OD2 ASP A 12 -2.817 -11.701 -0.442 1.00 0.00 O ATOM 0 H ASP A 12 -3.864 -8.618 0.025 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.560 -9.229 -2.819 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.069 -10.584 -0.576 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.330 -11.000 -2.259 1.00 0.00 H new ATOM 182 N ASN A 13 -5.732 -7.315 -1.761 1.00 0.00 N ATOM 183 CA ASN A 13 -6.858 -6.455 -2.089 1.00 0.00 C ATOM 184 C ASN A 13 -6.729 -5.185 -1.287 1.00 0.00 C ATOM 185 O ASN A 13 -7.317 -5.044 -0.219 1.00 0.00 O ATOM 186 CB ASN A 13 -8.221 -7.157 -1.826 1.00 0.00 C ATOM 187 CG ASN A 13 -9.431 -6.311 -2.203 1.00 0.00 C ATOM 188 OD1 ASN A 13 -9.992 -5.602 -1.376 1.00 0.00 O ATOM 189 ND2 ASN A 13 -9.834 -6.377 -3.447 1.00 0.00 N ATOM 0 H ASN A 13 -5.174 -6.980 -0.976 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.839 -6.225 -3.154 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.253 -8.091 -2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.287 -7.418 -0.770 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.637 -5.828 -3.753 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.344 -6.977 -4.110 1.00 0.00 H new ATOM 196 N ASP A 14 -5.829 -4.333 -1.715 1.00 0.00 N ATOM 197 CA ASP A 14 -5.588 -3.086 -1.024 1.00 0.00 C ATOM 198 C ASP A 14 -6.400 -1.967 -1.578 1.00 0.00 C ATOM 199 O ASP A 14 -6.767 -1.961 -2.756 1.00 0.00 O ATOM 200 CB ASP A 14 -4.117 -2.689 -1.011 1.00 0.00 C ATOM 201 CG ASP A 14 -3.544 -2.277 -2.359 1.00 0.00 C ATOM 202 OD1 ASP A 14 -3.100 -3.163 -3.127 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.484 -1.067 -2.657 1.00 0.00 O ATOM 0 H ASP A 14 -5.249 -4.480 -2.541 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.898 -3.269 0.005 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.986 -1.863 -0.311 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.535 -3.527 -0.628 1.00 0.00 H new ATOM 208 N LYS A 15 -6.701 -1.045 -0.725 1.00 0.00 N ATOM 209 CA LYS A 15 -7.370 0.152 -1.094 1.00 0.00 C ATOM 210 C LYS A 15 -6.514 1.353 -0.717 1.00 0.00 C ATOM 211 O LYS A 15 -6.566 1.856 0.409 1.00 0.00 O ATOM 212 CB LYS A 15 -8.784 0.204 -0.498 1.00 0.00 C ATOM 213 CG LYS A 15 -8.868 -0.132 0.995 1.00 0.00 C ATOM 214 CD LYS A 15 -10.309 -0.171 1.474 1.00 0.00 C ATOM 215 CE LYS A 15 -10.963 1.184 1.374 1.00 0.00 C ATOM 216 NZ LYS A 15 -12.401 1.131 1.699 1.00 0.00 N ATOM 0 H LYS A 15 -6.483 -1.107 0.269 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.506 0.176 -2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.192 1.203 -0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.420 -0.490 -1.048 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.395 -1.097 1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.312 0.610 1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.871 -0.892 0.880 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.340 -0.516 2.508 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.464 1.878 2.051 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.834 1.575 0.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.811 2.083 1.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.883 0.489 1.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.525 0.783 2.671 1.00 0.00 H new ATOM 230 N CYS A 16 -5.659 1.713 -1.628 1.00 0.00 N ATOM 231 CA CYS A 16 -4.773 2.813 -1.538 1.00 0.00 C ATOM 232 C CYS A 16 -4.664 3.351 -2.946 1.00 0.00 C ATOM 233 O CYS A 16 -5.090 2.645 -3.872 1.00 0.00 O ATOM 234 CB CYS A 16 -3.410 2.349 -0.983 1.00 0.00 C ATOM 235 SG CYS A 16 -3.473 1.804 0.770 1.00 0.00 S ATOM 0 H CYS A 16 -5.564 1.206 -2.508 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.126 3.587 -0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.038 1.528 -1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.693 3.165 -1.075 1.00 0.00 H new ATOM 240 N CYS A 17 -4.126 4.566 -3.115 1.00 0.00 N ATOM 241 CA CYS A 17 -4.053 5.269 -4.431 1.00 0.00 C ATOM 242 C CYS A 17 -3.716 4.316 -5.603 1.00 0.00 C ATOM 243 O CYS A 17 -4.495 4.200 -6.539 1.00 0.00 O ATOM 244 CB CYS A 17 -2.999 6.371 -4.383 1.00 0.00 C ATOM 245 SG CYS A 17 -2.991 7.364 -2.857 1.00 0.00 S ATOM 0 H CYS A 17 -3.723 5.103 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.043 5.688 -4.610 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.016 5.918 -4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.154 7.038 -5.231 1.00 0.00 H new ATOM 250 N ARG A 18 -2.590 3.598 -5.471 1.00 0.00 N ATOM 251 CA ARG A 18 -2.044 2.649 -6.462 1.00 0.00 C ATOM 252 C ARG A 18 -1.784 3.267 -7.864 1.00 0.00 C ATOM 253 O ARG A 18 -2.687 3.802 -8.502 1.00 0.00 O ATOM 254 CB ARG A 18 -2.879 1.358 -6.550 1.00 0.00 C ATOM 255 CG ARG A 18 -2.291 0.325 -7.496 1.00 0.00 C ATOM 256 CD ARG A 18 -3.059 -0.981 -7.481 1.00 0.00 C ATOM 257 NE ARG A 18 -2.455 -1.944 -8.405 1.00 0.00 N ATOM 258 CZ ARG A 18 -2.756 -3.245 -8.493 1.00 0.00 C ATOM 259 NH1 ARG A 18 -3.658 -3.790 -7.692 1.00 0.00 N ATOM 260 NH2 ARG A 18 -2.132 -3.999 -9.381 1.00 0.00 N ATOM 0 H ARG A 18 -2.008 3.663 -4.636 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.059 2.382 -6.081 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.966 0.921 -5.555 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.888 1.608 -6.878 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.285 0.727 -8.509 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.253 0.135 -7.222 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.067 -1.393 -6.472 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.097 -0.802 -7.761 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.739 -1.590 -9.040 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.134 -3.217 -6.996 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.877 -4.783 -7.771 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.427 -3.588 -9.993 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.356 -4.991 -9.454 1.00 0.00 H new ATOM 274 N PRO A 19 -0.540 3.167 -8.383 1.00 0.00 N ATOM 275 CA PRO A 19 0.593 2.504 -7.715 1.00 0.00 C ATOM 276 C PRO A 19 1.342 3.438 -6.776 1.00 0.00 C ATOM 277 O PRO A 19 2.229 3.006 -6.065 1.00 0.00 O ATOM 278 CB PRO A 19 1.512 2.101 -8.886 1.00 0.00 C ATOM 279 CG PRO A 19 0.849 2.614 -10.131 1.00 0.00 C ATOM 280 CD PRO A 19 -0.137 3.656 -9.695 1.00 0.00 C ATOM 0 HA PRO A 19 0.262 1.670 -7.096 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.506 2.533 -8.768 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.637 1.019 -8.929 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.584 3.039 -10.814 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.348 1.806 -10.664 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.315 4.646 -9.639 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.982 3.729 -10.380 1.00 0.00 H new ATOM 288 N ASN A 20 0.934 4.723 -6.777 1.00 0.00 N ATOM 289 CA ASN A 20 1.547 5.796 -5.945 1.00 0.00 C ATOM 290 C ASN A 20 1.732 5.314 -4.523 1.00 0.00 C ATOM 291 O ASN A 20 2.823 5.406 -3.949 1.00 0.00 O ATOM 292 CB ASN A 20 0.646 7.037 -5.928 1.00 0.00 C ATOM 293 CG ASN A 20 0.329 7.569 -7.305 1.00 0.00 C ATOM 294 OD1 ASN A 20 -0.640 7.142 -7.931 1.00 0.00 O ATOM 295 ND2 ASN A 20 1.106 8.503 -7.777 1.00 0.00 N ATOM 0 H ASN A 20 0.164 5.055 -7.358 1.00 0.00 H new ATOM 0 HA ASN A 20 2.515 6.050 -6.378 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.286 6.793 -5.418 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.132 7.821 -5.347 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.920 8.906 -8.695 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.900 8.831 -7.228 1.00 0.00 H new ATOM 302 N LEU A 21 0.654 4.797 -3.972 1.00 0.00 N ATOM 303 CA LEU A 21 0.656 4.153 -2.687 1.00 0.00 C ATOM 304 C LEU A 21 -0.018 2.840 -2.906 1.00 0.00 C ATOM 305 O LEU A 21 -1.176 2.817 -3.307 1.00 0.00 O ATOM 306 CB LEU A 21 -0.155 4.952 -1.647 1.00 0.00 C ATOM 307 CG LEU A 21 0.242 6.435 -1.488 1.00 0.00 C ATOM 308 CD1 LEU A 21 -0.642 7.152 -0.484 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.673 6.537 -1.047 1.00 0.00 C ATOM 0 H LEU A 21 -0.263 4.816 -4.418 1.00 0.00 H new ATOM 0 HA LEU A 21 1.673 4.063 -2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.209 4.904 -1.920 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.054 4.462 -0.679 1.00 0.00 H new ATOM 0 HG LEU A 21 0.112 6.914 -2.459 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.329 8.193 -0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.679 7.110 -0.817 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.554 6.669 0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.946 7.587 -0.937 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.796 6.028 -0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.318 6.071 -1.792 1.00 0.00 H new ATOM 321 N VAL A 22 0.663 1.772 -2.675 1.00 0.00 N ATOM 322 CA VAL A 22 0.092 0.464 -2.902 1.00 0.00 C ATOM 323 C VAL A 22 0.619 -0.496 -1.858 1.00 0.00 C ATOM 324 O VAL A 22 1.739 -0.319 -1.347 1.00 0.00 O ATOM 325 CB VAL A 22 0.374 -0.055 -4.360 1.00 0.00 C ATOM 326 CG1 VAL A 22 1.851 -0.278 -4.614 1.00 0.00 C ATOM 327 CG2 VAL A 22 -0.428 -1.305 -4.682 1.00 0.00 C ATOM 0 H VAL A 22 1.622 1.765 -2.327 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.992 0.534 -2.808 1.00 0.00 H new ATOM 0 HB VAL A 22 0.044 0.734 -5.035 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.995 -0.636 -5.633 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.389 0.660 -4.480 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.233 -1.019 -3.912 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.203 -1.630 -5.698 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.164 -2.097 -3.981 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.492 -1.086 -4.598 1.00 0.00 H new ATOM 337 N CYS A 23 -0.183 -1.453 -1.502 1.00 0.00 N ATOM 338 CA CYS A 23 0.163 -2.395 -0.475 1.00 0.00 C ATOM 339 C CYS A 23 1.188 -3.369 -0.995 1.00 0.00 C ATOM 340 O CYS A 23 0.877 -4.229 -1.832 1.00 0.00 O ATOM 341 CB CYS A 23 -1.078 -3.138 -0.031 1.00 0.00 C ATOM 342 SG CYS A 23 -0.982 -3.912 1.598 1.00 0.00 S ATOM 0 H CYS A 23 -1.102 -1.605 -1.917 1.00 0.00 H new ATOM 0 HA CYS A 23 0.586 -1.861 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.917 -2.442 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.301 -3.910 -0.768 1.00 0.00 H new ATOM 347 N SER A 24 2.411 -3.204 -0.555 1.00 0.00 N ATOM 348 CA SER A 24 3.466 -4.097 -0.915 1.00 0.00 C ATOM 349 C SER A 24 3.200 -5.453 -0.273 1.00 0.00 C ATOM 350 O SER A 24 2.858 -5.520 0.902 1.00 0.00 O ATOM 351 CB SER A 24 4.786 -3.530 -0.398 1.00 0.00 C ATOM 352 OG SER A 24 5.868 -4.421 -0.621 1.00 0.00 O ATOM 0 H SER A 24 2.696 -2.444 0.063 1.00 0.00 H new ATOM 0 HA SER A 24 3.518 -4.211 -1.998 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.991 -2.580 -0.891 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.700 -3.324 0.669 1.00 0.00 H new ATOM 0 HG SER A 24 6.648 -4.123 -0.108 1.00 0.00 H new ATOM 358 N ARG A 25 3.335 -6.518 -1.031 1.00 0.00 N ATOM 359 CA ARG A 25 3.137 -7.854 -0.483 1.00 0.00 C ATOM 360 C ARG A 25 4.329 -8.247 0.374 1.00 0.00 C ATOM 361 O ARG A 25 4.218 -9.073 1.278 1.00 0.00 O ATOM 362 CB ARG A 25 2.900 -8.890 -1.592 1.00 0.00 C ATOM 363 CG ARG A 25 4.024 -8.981 -2.606 1.00 0.00 C ATOM 364 CD ARG A 25 3.735 -10.003 -3.673 1.00 0.00 C ATOM 365 NE ARG A 25 3.678 -11.373 -3.161 1.00 0.00 N ATOM 366 CZ ARG A 25 3.045 -12.380 -3.771 1.00 0.00 C ATOM 367 NH1 ARG A 25 2.300 -12.145 -4.863 1.00 0.00 N ATOM 368 NH2 ARG A 25 3.143 -13.610 -3.283 1.00 0.00 N ATOM 0 H ARG A 25 3.579 -6.493 -2.021 1.00 0.00 H new ATOM 0 HA ARG A 25 2.243 -7.835 0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.758 -9.869 -1.135 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.975 -8.644 -2.113 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.176 -8.006 -3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.952 -9.240 -2.097 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.786 -9.761 -4.151 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.504 -9.942 -4.443 1.00 0.00 H new ATOM 0 HE ARG A 25 4.153 -11.573 -2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.216 -11.197 -5.229 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.818 -12.915 -5.327 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.699 -13.784 -2.446 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.662 -14.382 -3.745 1.00 0.00 H new ATOM 382 N LEU A 26 5.455 -7.623 0.100 1.00 0.00 N ATOM 383 CA LEU A 26 6.666 -7.888 0.824 1.00 0.00 C ATOM 384 C LEU A 26 6.672 -7.123 2.145 1.00 0.00 C ATOM 385 O LEU A 26 7.033 -7.666 3.176 1.00 0.00 O ATOM 386 CB LEU A 26 7.888 -7.508 -0.024 1.00 0.00 C ATOM 387 CG LEU A 26 9.265 -7.801 0.587 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.462 -9.298 0.802 1.00 0.00 C ATOM 389 CD2 LEU A 26 10.363 -7.236 -0.294 1.00 0.00 C ATOM 0 H LEU A 26 5.550 -6.919 -0.632 1.00 0.00 H new ATOM 0 HA LEU A 26 6.716 -8.955 1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.819 -8.034 -0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.832 -6.442 -0.244 1.00 0.00 H new ATOM 0 HG LEU A 26 9.316 -7.315 1.561 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.446 -9.477 1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.694 -9.673 1.478 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.388 -9.816 -0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.334 -7.451 0.152 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.308 -7.693 -1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.237 -6.157 -0.386 1.00 0.00 H new ATOM 401 N HIS A 27 6.242 -5.877 2.113 1.00 0.00 N ATOM 402 CA HIS A 27 6.248 -5.045 3.320 1.00 0.00 C ATOM 403 C HIS A 27 4.943 -5.202 4.133 1.00 0.00 C ATOM 404 O HIS A 27 4.950 -5.108 5.367 1.00 0.00 O ATOM 405 CB HIS A 27 6.499 -3.559 2.973 1.00 0.00 C ATOM 406 CG HIS A 27 7.839 -3.256 2.315 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.277 -3.488 1.045 1.00 0.00 N flip ATOM 408 CD2 HIS A 27 8.872 -2.601 2.945 1.00 0.00 C flip ATOM 409 CE1 HIS A 27 9.571 -2.975 0.898 1.00 0.00 C flip ATOM 410 NE2 HIS A 27 9.877 -2.452 2.073 1.00 0.00 N flip ATOM 0 H HIS A 27 5.885 -5.414 1.277 1.00 0.00 H new ATOM 0 HA HIS A 27 7.070 -5.394 3.945 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.703 -3.220 2.310 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.423 -2.972 3.889 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.872 -2.264 3.971 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.189 -3.001 0.012 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.763 -1.995 2.287 1.00 0.00 H new ATOM 418 N ARG A 28 3.844 -5.477 3.425 1.00 0.00 N ATOM 419 CA ARG A 28 2.482 -5.643 3.989 1.00 0.00 C ATOM 420 C ARG A 28 1.851 -4.318 4.427 1.00 0.00 C ATOM 421 O ARG A 28 0.953 -4.283 5.293 1.00 0.00 O ATOM 422 CB ARG A 28 2.393 -6.717 5.092 1.00 0.00 C ATOM 423 CG ARG A 28 2.664 -8.131 4.600 1.00 0.00 C ATOM 424 CD ARG A 28 2.323 -9.165 5.664 1.00 0.00 C ATOM 425 NE ARG A 28 3.147 -9.051 6.878 1.00 0.00 N ATOM 426 CZ ARG A 28 2.718 -9.328 8.125 1.00 0.00 C ATOM 427 NH1 ARG A 28 1.429 -9.576 8.358 1.00 0.00 N ATOM 428 NH2 ARG A 28 3.575 -9.330 9.140 1.00 0.00 N ATOM 0 H ARG A 28 3.868 -5.596 2.412 1.00 0.00 H new ATOM 0 HA ARG A 28 1.883 -6.018 3.159 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.106 -6.474 5.880 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.400 -6.683 5.539 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.077 -8.324 3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.714 -8.226 4.322 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.273 -9.062 5.936 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.447 -10.163 5.243 1.00 0.00 H new ATOM 0 HE ARG A 28 4.112 -8.740 6.768 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.759 -9.557 7.589 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.113 -9.785 9.305 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.560 -9.122 8.976 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.248 -9.540 10.083 1.00 0.00 H new ATOM 442 N TRP A 29 2.289 -3.243 3.803 1.00 0.00 N ATOM 443 CA TRP A 29 1.712 -1.934 4.012 1.00 0.00 C ATOM 444 C TRP A 29 1.700 -1.163 2.705 1.00 0.00 C ATOM 445 O TRP A 29 2.476 -1.479 1.778 1.00 0.00 O ATOM 446 CB TRP A 29 2.428 -1.124 5.126 1.00 0.00 C ATOM 447 CG TRP A 29 3.903 -0.846 4.919 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.481 -0.035 3.975 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.977 -1.337 5.720 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.847 -0.022 4.138 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.172 -0.808 5.202 1.00 0.00 C ATOM 452 CE3 TRP A 29 5.044 -2.181 6.822 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.411 -1.095 5.751 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.278 -2.467 7.368 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.445 -1.924 6.832 1.00 0.00 C ATOM 0 H TRP A 29 3.059 -3.255 3.134 1.00 0.00 H new ATOM 0 HA TRP A 29 0.689 -2.083 4.358 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.914 -0.170 5.238 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.311 -1.661 6.067 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.943 0.513 3.216 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.509 0.492 3.557 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.145 -2.606 7.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.317 -0.677 5.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.341 -3.122 8.224 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.396 -2.166 7.283 1.00 0.00 H new ATOM 466 N CYS A 30 0.815 -0.192 2.605 1.00 0.00 N ATOM 467 CA CYS A 30 0.753 0.663 1.441 1.00 0.00 C ATOM 468 C CYS A 30 1.900 1.618 1.449 1.00 0.00 C ATOM 469 O CYS A 30 1.882 2.635 2.149 1.00 0.00 O ATOM 470 CB CYS A 30 -0.557 1.425 1.362 1.00 0.00 C ATOM 471 SG CYS A 30 -2.013 0.422 0.959 1.00 0.00 S ATOM 0 H CYS A 30 0.124 0.024 3.323 1.00 0.00 H new ATOM 0 HA CYS A 30 0.813 0.024 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.730 1.919 2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.457 2.209 0.612 1.00 0.00 H new ATOM 476 N LYS A 31 2.892 1.297 0.690 1.00 0.00 N ATOM 477 CA LYS A 31 4.078 2.071 0.655 1.00 0.00 C ATOM 478 C LYS A 31 4.075 2.954 -0.564 1.00 0.00 C ATOM 479 O LYS A 31 3.214 2.807 -1.446 1.00 0.00 O ATOM 480 CB LYS A 31 5.316 1.165 0.663 1.00 0.00 C ATOM 481 CG LYS A 31 5.536 0.338 -0.597 1.00 0.00 C ATOM 482 CD LYS A 31 6.832 -0.464 -0.503 1.00 0.00 C ATOM 483 CE LYS A 31 8.086 0.427 -0.414 1.00 0.00 C ATOM 484 NZ LYS A 31 8.338 1.204 -1.655 1.00 0.00 N ATOM 0 H LYS A 31 2.899 0.484 0.074 1.00 0.00 H new ATOM 0 HA LYS A 31 4.115 2.699 1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.197 1.786 0.827 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.242 0.486 1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.695 -0.339 -0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.572 0.995 -1.466 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.790 -1.111 0.373 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.915 -1.113 -1.375 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.976 1.116 0.423 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.954 -0.197 -0.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.308 1.579 -1.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.220 0.585 -2.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.663 1.993 -1.714 1.00 0.00 H new ATOM 498 N TYR A 32 5.008 3.856 -0.602 1.00 0.00 N ATOM 499 CA TYR A 32 5.182 4.746 -1.710 1.00 0.00 C ATOM 500 C TYR A 32 5.916 4.022 -2.797 1.00 0.00 C ATOM 501 O TYR A 32 6.980 3.432 -2.553 1.00 0.00 O ATOM 502 CB TYR A 32 5.972 5.999 -1.291 1.00 0.00 C ATOM 503 CG TYR A 32 5.228 6.924 -0.354 1.00 0.00 C ATOM 504 CD1 TYR A 32 4.683 8.107 -0.823 1.00 0.00 C ATOM 505 CD2 TYR A 32 5.055 6.615 0.988 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.992 8.953 0.011 1.00 0.00 C ATOM 507 CE2 TYR A 32 4.364 7.455 1.826 1.00 0.00 C ATOM 508 CZ TYR A 32 3.834 8.624 1.332 1.00 0.00 C ATOM 509 OH TYR A 32 3.154 9.470 2.163 1.00 0.00 O ATOM 0 H TYR A 32 5.682 3.997 0.150 1.00 0.00 H new ATOM 0 HA TYR A 32 4.204 5.069 -2.066 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.899 5.685 -0.811 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.249 6.555 -2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.803 8.370 -1.864 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.471 5.698 1.380 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.576 9.873 -0.373 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.237 7.199 2.868 1.00 0.00 H new ATOM 0 HH TYR A 32 3.129 9.091 3.067 1.00 0.00 H new ATOM 519 N VAL A 33 5.337 3.988 -3.954 1.00 0.00 N ATOM 520 CA VAL A 33 5.962 3.384 -5.089 1.00 0.00 C ATOM 521 C VAL A 33 6.099 4.425 -6.169 1.00 0.00 C ATOM 522 O VAL A 33 5.144 4.760 -6.868 1.00 0.00 O ATOM 523 CB VAL A 33 5.200 2.137 -5.608 1.00 0.00 C ATOM 524 CG1 VAL A 33 5.913 1.523 -6.806 1.00 0.00 C ATOM 525 CG2 VAL A 33 5.059 1.108 -4.502 1.00 0.00 C ATOM 0 H VAL A 33 4.414 4.380 -4.140 1.00 0.00 H new ATOM 0 HA VAL A 33 6.944 3.021 -4.787 1.00 0.00 H new ATOM 0 HB VAL A 33 4.207 2.455 -5.926 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.359 0.650 -7.151 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.972 2.257 -7.610 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.920 1.222 -6.515 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.522 0.238 -4.881 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.048 0.803 -4.160 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.505 1.542 -3.670 1.00 0.00 H new ATOM 535 N PHE A 34 7.259 4.976 -6.230 1.00 0.00 N ATOM 536 CA PHE A 34 7.592 6.006 -7.161 1.00 0.00 C ATOM 537 C PHE A 34 8.371 5.429 -8.327 1.00 0.00 C ATOM 538 O PHE A 34 7.812 5.316 -9.437 1.00 0.00 O ATOM 539 CB PHE A 34 8.342 7.155 -6.444 1.00 0.00 C ATOM 540 CG PHE A 34 9.406 6.701 -5.457 1.00 0.00 C ATOM 541 CD1 PHE A 34 10.713 6.508 -5.854 1.00 0.00 C ATOM 542 CD2 PHE A 34 9.081 6.466 -4.128 1.00 0.00 C ATOM 543 CE1 PHE A 34 11.669 6.094 -4.964 1.00 0.00 C ATOM 544 CE2 PHE A 34 10.035 6.051 -3.228 1.00 0.00 C ATOM 545 CZ PHE A 34 11.331 5.863 -3.645 1.00 0.00 C ATOM 546 OXT PHE A 34 9.524 5.005 -8.133 1.00 0.00 O ATOM 0 H PHE A 34 8.031 4.717 -5.615 1.00 0.00 H new ATOM 0 HA PHE A 34 6.679 6.435 -7.574 1.00 0.00 H new ATOM 0 HB2 PHE A 34 8.811 7.790 -7.196 1.00 0.00 H new ATOM 0 HB3 PHE A 34 7.615 7.771 -5.915 1.00 0.00 H new ATOM 0 HD1 PHE A 34 10.987 6.686 -6.883 1.00 0.00 H new ATOM 0 HD2 PHE A 34 8.064 6.611 -3.796 1.00 0.00 H new ATOM 0 HE1 PHE A 34 12.687 5.948 -5.294 1.00 0.00 H new ATOM 0 HE2 PHE A 34 9.766 5.873 -2.197 1.00 0.00 H new ATOM 0 HZ PHE A 34 12.083 5.535 -2.943 1.00 0.00 H new TER 556 PHE A 34