USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 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 25 SER OG : rot -153:sc= 0.157 USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 0.985 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc=-0.00612 X(o=-0.0061,f=-0.088) USER MOD Single : A 15 GLN : amide:sc= -0.244 K(o=-0.24,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.097 -1.258 -3.267 1.00 0.00 N ATOM 17 CA CYS A 2 3.836 -2.476 -3.578 1.00 0.00 C ATOM 18 C CYS A 2 5.146 -2.150 -4.289 1.00 0.00 C ATOM 19 O CYS A 2 5.473 -0.983 -4.508 1.00 0.00 O ATOM 20 CB CYS A 2 2.987 -3.404 -4.448 1.00 0.00 C ATOM 21 SG CYS A 2 1.275 -3.613 -3.863 1.00 0.00 S ATOM 0 HA CYS A 2 4.068 -2.981 -2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.967 -3.013 -5.465 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.466 -4.382 -4.492 1.00 0.00 H new ATOM 26 N LEU A 3 5.892 -3.189 -4.648 1.00 0.00 N ATOM 27 CA LEU A 3 7.167 -3.015 -5.336 1.00 0.00 C ATOM 28 C LEU A 3 6.951 -2.554 -6.774 1.00 0.00 C ATOM 29 O LEU A 3 5.816 -2.425 -7.230 1.00 0.00 O ATOM 30 CB LEU A 3 7.959 -4.323 -5.321 1.00 0.00 C ATOM 31 CG LEU A 3 8.864 -4.546 -4.109 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.269 -3.893 -2.871 1.00 0.00 C ATOM 33 CD2 LEU A 3 9.086 -6.033 -3.875 1.00 0.00 C ATOM 0 H LEU A 3 5.636 -4.161 -4.474 1.00 0.00 H new ATOM 0 HA LEU A 3 7.735 -2.248 -4.810 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.254 -5.152 -5.380 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.574 -4.363 -6.220 1.00 0.00 H new ATOM 0 HG LEU A 3 9.830 -4.082 -4.311 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.927 -4.062 -2.019 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.163 -2.821 -3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.290 -4.327 -2.666 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.732 -6.172 -3.008 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.128 -6.520 -3.695 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.557 -6.473 -4.754 1.00 0.00 H new ATOM 45 N GLU A 4 8.049 -2.309 -7.482 1.00 0.00 N ATOM 46 CA GLU A 4 7.979 -1.864 -8.869 1.00 0.00 C ATOM 47 C GLU A 4 8.686 -2.851 -9.794 1.00 0.00 C ATOM 48 O GLU A 4 9.192 -3.881 -9.349 1.00 0.00 O ATOM 49 CB GLU A 4 8.605 -0.475 -9.014 1.00 0.00 C ATOM 50 CG GLU A 4 9.934 -0.327 -8.292 1.00 0.00 C ATOM 51 CD GLU A 4 9.771 0.148 -6.862 1.00 0.00 C ATOM 52 OE1 GLU A 4 8.928 1.038 -6.624 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.487 -0.372 -5.980 1.00 0.00 O ATOM 0 H GLU A 4 8.997 -2.411 -7.119 1.00 0.00 H new ATOM 0 HA GLU A 4 6.928 -1.814 -9.155 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.751 -0.260 -10.073 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.908 0.270 -8.630 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.454 -1.285 -8.296 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.562 0.379 -8.836 1.00 0.00 H new ATOM 60 N ILE A 5 8.715 -2.528 -11.082 1.00 0.00 N ATOM 61 CA ILE A 5 9.359 -3.385 -12.070 1.00 0.00 C ATOM 62 C ILE A 5 10.874 -3.381 -11.897 1.00 0.00 C ATOM 63 O ILE A 5 11.473 -2.347 -11.600 1.00 0.00 O ATOM 64 CB ILE A 5 9.017 -2.946 -13.506 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.617 -3.432 -13.890 1.00 0.00 C ATOM 66 CG2 ILE A 5 10.055 -3.477 -14.483 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.507 -4.937 -13.993 1.00 0.00 C ATOM 0 H ILE A 5 8.300 -1.679 -11.466 1.00 0.00 H new ATOM 0 HA ILE A 5 8.979 -4.394 -11.907 1.00 0.00 H new ATOM 0 HB ILE A 5 9.029 -1.857 -13.551 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.901 -3.073 -13.150 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.337 -2.989 -14.846 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.800 -3.159 -15.494 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.038 -3.088 -14.217 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.072 -4.566 -14.439 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.488 -5.209 -14.268 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.198 -5.301 -14.753 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.755 -5.387 -13.032 1.00 0.00 H new ATOM 79 N PHE A 6 11.489 -4.544 -12.085 1.00 0.00 N ATOM 80 CA PHE A 6 12.935 -4.675 -11.951 1.00 0.00 C ATOM 81 C PHE A 6 13.360 -4.538 -10.491 1.00 0.00 C ATOM 82 O PHE A 6 14.511 -4.216 -10.195 1.00 0.00 O ATOM 83 CB PHE A 6 13.645 -3.619 -12.801 1.00 0.00 C ATOM 84 CG PHE A 6 15.017 -4.035 -13.249 1.00 0.00 C ATOM 85 CD1 PHE A 6 15.187 -5.130 -14.081 1.00 0.00 C ATOM 86 CD2 PHE A 6 16.138 -3.331 -12.838 1.00 0.00 C ATOM 87 CE1 PHE A 6 16.448 -5.514 -14.496 1.00 0.00 C ATOM 88 CE2 PHE A 6 17.401 -3.710 -13.250 1.00 0.00 C ATOM 89 CZ PHE A 6 17.557 -4.804 -14.079 1.00 0.00 C ATOM 0 H PHE A 6 11.008 -5.409 -12.331 1.00 0.00 H new ATOM 0 HA PHE A 6 13.219 -5.667 -12.303 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.036 -3.400 -13.678 1.00 0.00 H new ATOM 0 HB3 PHE A 6 13.723 -2.695 -12.228 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.324 -5.690 -14.409 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.023 -2.476 -12.188 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.566 -6.368 -15.146 1.00 0.00 H new ATOM 0 HE2 PHE A 6 18.266 -3.151 -12.924 1.00 0.00 H new ATOM 0 HZ PHE A 6 18.544 -5.103 -14.400 1.00 0.00 H new ATOM 99 N LYS A 7 12.423 -4.785 -9.583 1.00 0.00 N ATOM 100 CA LYS A 7 12.698 -4.691 -8.154 1.00 0.00 C ATOM 101 C LYS A 7 12.938 -6.073 -7.554 1.00 0.00 C ATOM 102 O LYS A 7 12.194 -7.015 -7.825 1.00 0.00 O ATOM 103 CB LYS A 7 11.535 -4.006 -7.434 1.00 0.00 C ATOM 104 CG LYS A 7 11.935 -3.338 -6.129 1.00 0.00 C ATOM 105 CD LYS A 7 12.878 -2.171 -6.367 1.00 0.00 C ATOM 106 CE LYS A 7 13.162 -1.412 -5.080 1.00 0.00 C ATOM 107 NZ LYS A 7 14.052 -2.181 -4.167 1.00 0.00 N ATOM 0 H LYS A 7 11.465 -5.052 -9.811 1.00 0.00 H new ATOM 0 HA LYS A 7 13.601 -4.095 -8.022 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.099 -3.258 -8.096 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.759 -4.744 -7.232 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.043 -2.986 -5.611 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.415 -4.068 -5.478 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.814 -2.538 -6.788 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.442 -1.494 -7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.626 -0.455 -5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.222 -1.194 -4.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.221 -1.630 -3.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.599 -3.084 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.958 -2.368 -4.642 1.00 0.00 H new ATOM 121 N ALA A 8 13.980 -6.186 -6.737 1.00 0.00 N ATOM 122 CA ALA A 8 14.315 -7.451 -6.096 1.00 0.00 C ATOM 123 C ALA A 8 13.087 -8.079 -5.445 1.00 0.00 C ATOM 124 O ALA A 8 12.582 -7.580 -4.439 1.00 0.00 O ATOM 125 CB ALA A 8 15.415 -7.246 -5.065 1.00 0.00 C ATOM 0 H ALA A 8 14.607 -5.416 -6.503 1.00 0.00 H new ATOM 0 HA ALA A 8 14.676 -8.135 -6.865 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.655 -8.199 -4.594 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.304 -6.850 -5.555 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.075 -6.542 -4.306 1.00 0.00 H new ATOM 131 N CYS A 9 12.611 -9.176 -6.025 1.00 0.00 N ATOM 132 CA CYS A 9 11.442 -9.871 -5.502 1.00 0.00 C ATOM 133 C CYS A 9 11.808 -11.278 -5.037 1.00 0.00 C ATOM 134 O CYS A 9 12.637 -11.949 -5.650 1.00 0.00 O ATOM 135 CB CYS A 9 10.347 -9.945 -6.568 1.00 0.00 C ATOM 136 SG CYS A 9 10.701 -11.115 -7.918 1.00 0.00 S ATOM 0 H CYS A 9 13.018 -9.602 -6.858 1.00 0.00 H new ATOM 0 HA CYS A 9 11.070 -9.309 -4.646 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.409 -10.230 -6.091 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.200 -8.952 -6.992 1.00 0.00 H new ATOM 141 N ASN A 10 11.184 -11.716 -3.948 1.00 0.00 N ATOM 142 CA ASN A 10 11.445 -13.042 -3.400 1.00 0.00 C ATOM 143 C ASN A 10 10.184 -13.901 -3.430 1.00 0.00 C ATOM 144 O ASN A 10 9.060 -13.398 -3.406 1.00 0.00 O ATOM 145 CB ASN A 10 11.965 -12.930 -1.965 1.00 0.00 C ATOM 146 CG ASN A 10 13.035 -11.866 -1.819 1.00 0.00 C ATOM 147 OD1 ASN A 10 12.734 -10.695 -1.588 1.00 0.00 O ATOM 148 ND2 ASN A 10 14.293 -12.270 -1.953 1.00 0.00 N ATOM 0 H ASN A 10 10.495 -11.173 -3.428 1.00 0.00 H new ATOM 0 HA ASN A 10 12.204 -13.521 -4.019 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.135 -12.700 -1.298 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.369 -13.893 -1.652 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.056 -11.599 -1.865 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.496 -13.251 -2.144 1.00 0.00 H new ATOM 155 N PRO A 11 10.373 -15.227 -3.484 1.00 0.00 N ATOM 156 CA PRO A 11 9.263 -16.184 -3.518 1.00 0.00 C ATOM 157 C PRO A 11 8.511 -16.247 -2.193 1.00 0.00 C ATOM 158 O PRO A 11 7.305 -16.495 -2.164 1.00 0.00 O ATOM 159 CB PRO A 11 9.954 -17.520 -3.804 1.00 0.00 C ATOM 160 CG PRO A 11 11.344 -17.344 -3.296 1.00 0.00 C ATOM 161 CD PRO A 11 11.685 -15.896 -3.516 1.00 0.00 C ATOM 0 HA PRO A 11 8.512 -15.910 -4.259 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.449 -18.343 -3.298 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.948 -17.749 -4.870 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.409 -17.604 -2.240 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.039 -17.994 -3.828 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.348 -15.517 -2.739 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.191 -15.743 -4.469 1.00 0.00 H new ATOM 169 N SER A 12 9.230 -16.021 -1.099 1.00 0.00 N ATOM 170 CA SER A 12 8.631 -16.055 0.230 1.00 0.00 C ATOM 171 C SER A 12 8.288 -14.647 0.708 1.00 0.00 C ATOM 172 O SER A 12 7.362 -14.455 1.494 1.00 0.00 O ATOM 173 CB SER A 12 9.581 -16.726 1.224 1.00 0.00 C ATOM 174 OG SER A 12 9.190 -16.462 2.561 1.00 0.00 O ATOM 0 H SER A 12 10.228 -15.812 -1.106 1.00 0.00 H new ATOM 0 HA SER A 12 7.710 -16.634 0.171 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.593 -17.802 1.051 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.597 -16.366 1.061 1.00 0.00 H new ATOM 0 HG SER A 12 9.812 -16.903 3.177 1.00 0.00 H new ATOM 180 N ASN A 13 9.043 -13.665 0.226 1.00 0.00 N ATOM 181 CA ASN A 13 8.821 -12.274 0.604 1.00 0.00 C ATOM 182 C ASN A 13 8.212 -11.487 -0.553 1.00 0.00 C ATOM 183 O ASN A 13 8.517 -10.310 -0.745 1.00 0.00 O ATOM 184 CB ASN A 13 10.137 -11.626 1.040 1.00 0.00 C ATOM 185 CG ASN A 13 9.926 -10.511 2.047 1.00 0.00 C ATOM 186 OD1 ASN A 13 8.992 -9.718 1.925 1.00 0.00 O ATOM 187 ND2 ASN A 13 10.796 -10.447 3.048 1.00 0.00 N ATOM 0 H ASN A 13 9.814 -13.807 -0.427 1.00 0.00 H new ATOM 0 HA ASN A 13 8.121 -12.257 1.440 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.787 -12.386 1.474 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.651 -11.229 0.165 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.706 -9.719 3.756 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.555 -11.126 3.109 1.00 0.00 H new ATOM 194 N ASP A 14 7.350 -12.145 -1.320 1.00 0.00 N ATOM 195 CA ASP A 14 6.697 -11.507 -2.457 1.00 0.00 C ATOM 196 C ASP A 14 5.979 -10.232 -2.026 1.00 0.00 C ATOM 197 O ASP A 14 4.892 -10.285 -1.452 1.00 0.00 O ATOM 198 CB ASP A 14 5.704 -12.471 -3.108 1.00 0.00 C ATOM 199 CG ASP A 14 6.356 -13.357 -4.152 1.00 0.00 C ATOM 200 OD1 ASP A 14 6.934 -12.812 -5.115 1.00 0.00 O ATOM 201 OD2 ASP A 14 6.288 -14.596 -4.006 1.00 0.00 O ATOM 0 H ASP A 14 7.087 -13.120 -1.175 1.00 0.00 H new ATOM 0 HA ASP A 14 7.465 -11.242 -3.184 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.250 -13.095 -2.338 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.899 -11.901 -3.571 1.00 0.00 H new ATOM 206 N GLN A 15 6.596 -9.089 -2.307 1.00 0.00 N ATOM 207 CA GLN A 15 6.016 -7.800 -1.946 1.00 0.00 C ATOM 208 C GLN A 15 5.336 -7.154 -3.148 1.00 0.00 C ATOM 209 O GLN A 15 4.435 -6.329 -2.996 1.00 0.00 O ATOM 210 CB GLN A 15 7.095 -6.868 -1.394 1.00 0.00 C ATOM 211 CG GLN A 15 7.187 -6.875 0.124 1.00 0.00 C ATOM 212 CD GLN A 15 7.959 -5.689 0.667 1.00 0.00 C ATOM 213 OE1 GLN A 15 8.944 -5.250 0.073 1.00 0.00 O ATOM 214 NE2 GLN A 15 7.515 -5.163 1.803 1.00 0.00 N ATOM 0 H GLN A 15 7.496 -9.029 -2.783 1.00 0.00 H new ATOM 0 HA GLN A 15 5.265 -7.971 -1.175 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.060 -7.157 -1.810 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.894 -5.852 -1.733 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.182 -6.873 0.545 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.668 -7.797 0.451 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.694 -5.559 2.262 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.995 -4.363 2.216 1.00 0.00 H new ATOM 223 N CYS A 16 5.773 -7.534 -4.344 1.00 0.00 N ATOM 224 CA CYS A 16 5.208 -6.991 -5.574 1.00 0.00 C ATOM 225 C CYS A 16 3.683 -7.054 -5.545 1.00 0.00 C ATOM 226 O CYS A 16 3.099 -7.965 -4.959 1.00 0.00 O ATOM 227 CB CYS A 16 5.739 -7.758 -6.786 1.00 0.00 C ATOM 228 SG CYS A 16 6.463 -6.698 -8.078 1.00 0.00 S ATOM 0 H CYS A 16 6.517 -8.216 -4.488 1.00 0.00 H new ATOM 0 HA CYS A 16 5.510 -5.947 -5.654 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.493 -8.470 -6.450 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.925 -8.338 -7.221 1.00 0.00 H new ATOM 233 N CYS A 17 3.045 -6.079 -6.184 1.00 0.00 N ATOM 234 CA CYS A 17 1.589 -6.022 -6.233 1.00 0.00 C ATOM 235 C CYS A 17 1.029 -7.146 -7.100 1.00 0.00 C ATOM 236 O CYS A 17 0.910 -7.006 -8.317 1.00 0.00 O ATOM 237 CB CYS A 17 1.129 -4.667 -6.775 1.00 0.00 C ATOM 238 SG CYS A 17 0.210 -3.657 -5.570 1.00 0.00 S ATOM 0 H CYS A 17 3.514 -5.318 -6.675 1.00 0.00 H new ATOM 0 HA CYS A 17 1.211 -6.147 -5.218 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.002 -4.107 -7.112 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.500 -4.832 -7.649 1.00 0.00 H new ATOM 243 N LYS A 18 0.687 -8.261 -6.464 1.00 0.00 N ATOM 244 CA LYS A 18 0.138 -9.410 -7.175 1.00 0.00 C ATOM 245 C LYS A 18 -1.373 -9.278 -7.338 1.00 0.00 C ATOM 246 O LYS A 18 -2.035 -10.190 -7.832 1.00 0.00 O ATOM 247 CB LYS A 18 0.470 -10.704 -6.428 1.00 0.00 C ATOM 248 CG LYS A 18 0.710 -11.891 -7.344 1.00 0.00 C ATOM 249 CD LYS A 18 1.150 -13.118 -6.564 1.00 0.00 C ATOM 250 CE LYS A 18 0.060 -13.597 -5.617 1.00 0.00 C ATOM 251 NZ LYS A 18 0.365 -14.942 -5.055 1.00 0.00 N ATOM 0 H LYS A 18 0.780 -8.394 -5.457 1.00 0.00 H new ATOM 0 HA LYS A 18 0.591 -9.443 -8.166 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.358 -10.543 -5.816 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.348 -10.941 -5.747 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.203 -12.117 -7.895 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.471 -11.635 -8.081 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.408 -13.918 -7.258 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.051 -12.886 -5.996 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.055 -12.881 -4.803 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.892 -13.632 -6.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.401 -15.233 -4.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.449 -15.631 -5.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.260 -14.903 -4.528 1.00 0.00 H new ATOM 265 N SER A 19 -1.911 -8.137 -6.920 1.00 0.00 N ATOM 266 CA SER A 19 -3.345 -7.887 -7.017 1.00 0.00 C ATOM 267 C SER A 19 -3.646 -6.879 -8.122 1.00 0.00 C ATOM 268 O SER A 19 -4.805 -6.638 -8.459 1.00 0.00 O ATOM 269 CB SER A 19 -3.887 -7.375 -5.682 1.00 0.00 C ATOM 270 OG SER A 19 -5.258 -7.699 -5.529 1.00 0.00 O ATOM 0 H SER A 19 -1.376 -7.371 -6.511 1.00 0.00 H new ATOM 0 HA SER A 19 -3.837 -8.828 -7.263 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.314 -7.810 -4.863 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.757 -6.294 -5.624 1.00 0.00 H new ATOM 0 HG SER A 19 -5.580 -7.362 -4.667 1.00 0.00 H new ATOM 276 N SER A 20 -2.593 -6.291 -8.682 1.00 0.00 N ATOM 277 CA SER A 20 -2.744 -5.305 -9.746 1.00 0.00 C ATOM 278 C SER A 20 -2.333 -5.893 -11.092 1.00 0.00 C ATOM 279 O SER A 20 -3.175 -6.346 -11.868 1.00 0.00 O ATOM 280 CB SER A 20 -1.904 -4.063 -9.441 1.00 0.00 C ATOM 281 OG SER A 20 -2.626 -3.144 -8.640 1.00 0.00 O ATOM 0 H SER A 20 -1.627 -6.480 -8.417 1.00 0.00 H new ATOM 0 HA SER A 20 -3.795 -5.020 -9.799 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.988 -4.356 -8.928 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.607 -3.583 -10.373 1.00 0.00 H new ATOM 0 HG SER A 20 -2.067 -2.360 -8.457 1.00 0.00 H new ATOM 287 N LYS A 21 -1.033 -5.882 -11.364 1.00 0.00 N ATOM 288 CA LYS A 21 -0.508 -6.414 -12.616 1.00 0.00 C ATOM 289 C LYS A 21 0.971 -6.762 -12.481 1.00 0.00 C ATOM 290 O LYS A 21 1.674 -6.929 -13.479 1.00 0.00 O ATOM 291 CB LYS A 21 -0.703 -5.401 -13.746 1.00 0.00 C ATOM 292 CG LYS A 21 -0.420 -3.967 -13.334 1.00 0.00 C ATOM 293 CD LYS A 21 -1.702 -3.210 -13.032 1.00 0.00 C ATOM 294 CE LYS A 21 -2.158 -2.387 -14.227 1.00 0.00 C ATOM 295 NZ LYS A 21 -2.776 -3.236 -15.282 1.00 0.00 N ATOM 0 H LYS A 21 -0.323 -5.510 -10.734 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.058 -7.325 -12.854 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.050 -5.667 -14.577 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.728 -5.470 -14.111 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.223 -3.961 -12.454 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.124 -3.459 -14.130 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.485 -3.915 -12.754 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.545 -2.554 -12.176 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.877 -1.636 -13.898 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.306 -1.851 -14.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.073 -2.638 -16.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.083 -3.936 -15.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.604 -3.728 -14.891 1.00 0.00 H new ATOM 309 N LEU A 22 1.438 -6.870 -11.242 1.00 0.00 N ATOM 310 CA LEU A 22 2.834 -7.201 -10.977 1.00 0.00 C ATOM 311 C LEU A 22 2.978 -8.659 -10.554 1.00 0.00 C ATOM 312 O LEU A 22 2.140 -9.191 -9.826 1.00 0.00 O ATOM 313 CB LEU A 22 3.398 -6.284 -9.889 1.00 0.00 C ATOM 314 CG LEU A 22 2.937 -4.827 -9.934 1.00 0.00 C ATOM 315 CD1 LEU A 22 3.774 -3.973 -8.994 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.010 -4.288 -11.355 1.00 0.00 C ATOM 0 H LEU A 22 0.871 -6.733 -10.405 1.00 0.00 H new ATOM 0 HA LEU A 22 3.398 -7.052 -11.898 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.130 -6.699 -8.917 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.486 -6.302 -9.955 1.00 0.00 H new ATOM 0 HG LEU A 22 1.899 -4.784 -9.604 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.431 -2.939 -9.039 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.670 -4.345 -7.975 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.821 -4.022 -9.293 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.678 -3.250 -11.368 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.038 -4.345 -11.713 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.366 -4.883 -12.003 1.00 0.00 H new ATOM 328 N VAL A 23 4.048 -9.300 -11.013 1.00 0.00 N ATOM 329 CA VAL A 23 4.304 -10.697 -10.680 1.00 0.00 C ATOM 330 C VAL A 23 5.800 -10.986 -10.637 1.00 0.00 C ATOM 331 O VAL A 23 6.523 -10.720 -11.598 1.00 0.00 O ATOM 332 CB VAL A 23 3.637 -11.647 -11.693 1.00 0.00 C ATOM 333 CG1 VAL A 23 4.015 -13.090 -11.399 1.00 0.00 C ATOM 334 CG2 VAL A 23 2.127 -11.468 -11.676 1.00 0.00 C ATOM 0 H VAL A 23 4.752 -8.875 -11.616 1.00 0.00 H new ATOM 0 HA VAL A 23 3.875 -10.871 -9.693 1.00 0.00 H new ATOM 0 HB VAL A 23 3.998 -11.398 -12.691 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.535 -13.747 -12.124 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.097 -13.204 -11.467 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.685 -13.355 -10.395 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.672 -12.147 -12.397 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.746 -11.689 -10.679 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.880 -10.440 -11.939 1.00 0.00 H new ATOM 344 N CYS A 24 6.259 -11.532 -9.516 1.00 0.00 N ATOM 345 CA CYS A 24 7.670 -11.859 -9.346 1.00 0.00 C ATOM 346 C CYS A 24 8.139 -12.825 -10.430 1.00 0.00 C ATOM 347 O CYS A 24 7.708 -13.977 -10.479 1.00 0.00 O ATOM 348 CB CYS A 24 7.911 -12.469 -7.964 1.00 0.00 C ATOM 349 SG CYS A 24 9.664 -12.791 -7.589 1.00 0.00 S ATOM 0 H CYS A 24 5.674 -11.757 -8.711 1.00 0.00 H new ATOM 0 HA CYS A 24 8.244 -10.937 -9.433 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.506 -11.798 -7.207 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.357 -13.405 -7.890 1.00 0.00 H new ATOM 354 N SER A 25 9.026 -12.347 -11.298 1.00 0.00 N ATOM 355 CA SER A 25 9.552 -13.167 -12.383 1.00 0.00 C ATOM 356 C SER A 25 10.063 -14.504 -11.855 1.00 0.00 C ATOM 357 O SER A 25 10.686 -14.568 -10.796 1.00 0.00 O ATOM 358 CB SER A 25 10.677 -12.428 -13.109 1.00 0.00 C ATOM 359 OG SER A 25 10.887 -12.965 -14.404 1.00 0.00 O ATOM 0 H SER A 25 9.395 -11.396 -11.271 1.00 0.00 H new ATOM 0 HA SER A 25 8.741 -13.360 -13.086 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.430 -11.369 -13.187 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.597 -12.499 -12.529 1.00 0.00 H new ATOM 0 HG SER A 25 11.818 -12.817 -14.672 1.00 0.00 H new ATOM 365 N ARG A 26 9.795 -15.570 -12.603 1.00 0.00 N ATOM 366 CA ARG A 26 10.227 -16.906 -12.211 1.00 0.00 C ATOM 367 C ARG A 26 11.683 -17.143 -12.600 1.00 0.00 C ATOM 368 O ARG A 26 12.475 -17.650 -11.805 1.00 0.00 O ATOM 369 CB ARG A 26 9.335 -17.965 -12.863 1.00 0.00 C ATOM 370 CG ARG A 26 9.753 -19.391 -12.546 1.00 0.00 C ATOM 371 CD ARG A 26 8.764 -20.399 -13.110 1.00 0.00 C ATOM 372 NE ARG A 26 9.001 -20.665 -14.526 1.00 0.00 N ATOM 373 CZ ARG A 26 10.014 -21.397 -14.977 1.00 0.00 C ATOM 374 NH1 ARG A 26 10.879 -21.933 -14.127 1.00 0.00 N ATOM 375 NH2 ARG A 26 10.164 -21.594 -16.281 1.00 0.00 N ATOM 0 H ARG A 26 9.281 -15.534 -13.483 1.00 0.00 H new ATOM 0 HA ARG A 26 10.141 -16.985 -11.127 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.307 -17.815 -12.534 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.347 -17.823 -13.944 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.744 -19.581 -12.959 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.828 -19.518 -11.466 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.837 -21.331 -12.549 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.749 -20.025 -12.976 1.00 0.00 H new ATOM 0 HE ARG A 26 8.353 -20.267 -15.206 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.768 -21.784 -13.124 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.656 -22.495 -14.476 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.501 -21.183 -16.938 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.942 -22.156 -16.626 1.00 0.00 H new ATOM 389 N LYS A 27 12.030 -16.773 -13.828 1.00 0.00 N ATOM 390 CA LYS A 27 13.391 -16.943 -14.324 1.00 0.00 C ATOM 391 C LYS A 27 14.350 -15.991 -13.618 1.00 0.00 C ATOM 392 O LYS A 27 15.316 -16.421 -12.986 1.00 0.00 O ATOM 393 CB LYS A 27 13.439 -16.705 -15.835 1.00 0.00 C ATOM 394 CG LYS A 27 14.713 -17.209 -16.490 1.00 0.00 C ATOM 395 CD LYS A 27 14.626 -18.691 -16.812 1.00 0.00 C ATOM 396 CE LYS A 27 15.516 -19.059 -17.990 1.00 0.00 C ATOM 397 NZ LYS A 27 14.813 -18.886 -19.291 1.00 0.00 N ATOM 0 H LYS A 27 11.387 -16.353 -14.499 1.00 0.00 H new ATOM 0 HA LYS A 27 13.702 -17.966 -14.114 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.583 -17.196 -16.299 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.338 -15.637 -16.030 1.00 0.00 H new ATOM 0 HG2 LYS A 27 14.899 -16.647 -17.405 1.00 0.00 H new ATOM 0 HG3 LYS A 27 15.560 -17.029 -15.828 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.919 -19.272 -15.938 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.593 -18.955 -17.039 1.00 0.00 H new ATOM 0 HE2 LYS A 27 16.412 -18.439 -17.976 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.843 -20.094 -17.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.453 -19.147 -20.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.972 -19.497 -19.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.523 -17.893 -19.400 1.00 0.00 H new ATOM 411 N THR A 28 14.078 -14.694 -13.728 1.00 0.00 N ATOM 412 CA THR A 28 14.917 -13.681 -13.100 1.00 0.00 C ATOM 413 C THR A 28 14.566 -13.513 -11.626 1.00 0.00 C ATOM 414 O THR A 28 13.578 -14.070 -11.146 1.00 0.00 O ATOM 415 CB THR A 28 14.778 -12.320 -13.807 1.00 0.00 C ATOM 416 OG1 THR A 28 13.451 -11.811 -13.635 1.00 0.00 O ATOM 417 CG2 THR A 28 15.090 -12.447 -15.291 1.00 0.00 C ATOM 0 H THR A 28 13.283 -14.321 -14.246 1.00 0.00 H new ATOM 0 HA THR A 28 15.948 -14.025 -13.188 1.00 0.00 H new ATOM 0 HB THR A 28 15.492 -11.629 -13.359 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.374 -10.942 -14.081 1.00 0.00 H new ATOM 0 HG21 THR A 28 14.985 -11.473 -15.769 1.00 0.00 H new ATOM 0 HG22 THR A 28 16.111 -12.806 -15.419 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.397 -13.153 -15.749 1.00 0.00 H new ATOM 425 N ARG A 29 15.380 -12.742 -10.913 1.00 0.00 N ATOM 426 CA ARG A 29 15.155 -12.501 -9.493 1.00 0.00 C ATOM 427 C ARG A 29 14.399 -11.193 -9.276 1.00 0.00 C ATOM 428 O ARG A 29 14.033 -10.856 -8.150 1.00 0.00 O ATOM 429 CB ARG A 29 16.488 -12.462 -8.743 1.00 0.00 C ATOM 430 CG ARG A 29 17.179 -13.813 -8.660 1.00 0.00 C ATOM 431 CD ARG A 29 16.448 -14.756 -7.717 1.00 0.00 C ATOM 432 NE ARG A 29 16.929 -16.130 -7.836 1.00 0.00 N ATOM 433 CZ ARG A 29 16.618 -17.095 -6.977 1.00 0.00 C ATOM 434 NH1 ARG A 29 15.830 -16.837 -5.942 1.00 0.00 N ATOM 435 NH2 ARG A 29 17.095 -18.320 -7.152 1.00 0.00 N ATOM 0 H ARG A 29 16.201 -12.273 -11.295 1.00 0.00 H new ATOM 0 HA ARG A 29 14.550 -13.319 -9.103 1.00 0.00 H new ATOM 0 HB2 ARG A 29 17.153 -11.753 -9.237 1.00 0.00 H new ATOM 0 HB3 ARG A 29 16.317 -12.088 -7.734 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.230 -14.258 -9.654 1.00 0.00 H new ATOM 0 HG3 ARG A 29 18.205 -13.678 -8.318 1.00 0.00 H new ATOM 0 HD2 ARG A 29 16.577 -14.414 -6.690 1.00 0.00 H new ATOM 0 HD3 ARG A 29 15.380 -14.726 -7.931 1.00 0.00 H new ATOM 0 HE ARG A 29 17.537 -16.362 -8.622 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.461 -15.896 -5.804 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.593 -17.579 -5.284 1.00 0.00 H new ATOM 0 HH21 ARG A 29 17.701 -18.522 -7.947 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.855 -19.060 -6.492 1.00 0.00 H new ATOM 449 N TRP A 30 14.169 -10.462 -10.360 1.00 0.00 N ATOM 450 CA TRP A 30 13.458 -9.191 -10.289 1.00 0.00 C ATOM 451 C TRP A 30 12.004 -9.356 -10.720 1.00 0.00 C ATOM 452 O TRP A 30 11.688 -10.199 -11.561 1.00 0.00 O ATOM 453 CB TRP A 30 14.148 -8.147 -11.167 1.00 0.00 C ATOM 454 CG TRP A 30 14.371 -8.608 -12.575 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.413 -8.923 -13.496 1.00 0.00 C ATOM 456 CD2 TRP A 30 15.633 -8.809 -13.221 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.004 -9.307 -14.676 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.365 -9.245 -14.533 1.00 0.00 C ATOM 459 CE3 TRP A 30 16.963 -8.661 -12.820 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.378 -9.535 -15.443 1.00 0.00 C ATOM 461 CZ3 TRP A 30 17.968 -8.950 -13.723 1.00 0.00 C ATOM 462 CH2 TRP A 30 17.671 -9.382 -15.023 1.00 0.00 C ATOM 0 H TRP A 30 14.465 -10.728 -11.299 1.00 0.00 H new ATOM 0 HA TRP A 30 13.474 -8.851 -9.253 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.545 -7.239 -11.181 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.108 -7.886 -10.722 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.348 -8.877 -13.323 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.509 -9.592 -15.521 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.202 -8.326 -11.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.151 -9.869 -16.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.000 -8.841 -13.422 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.479 -9.598 -15.706 1.00 0.00 H new ATOM 473 N CYS A 31 11.124 -8.547 -10.141 1.00 0.00 N ATOM 474 CA CYS A 31 9.704 -8.603 -10.465 1.00 0.00 C ATOM 475 C CYS A 31 9.447 -8.078 -11.875 1.00 0.00 C ATOM 476 O CYS A 31 10.146 -7.186 -12.353 1.00 0.00 O ATOM 477 CB CYS A 31 8.895 -7.791 -9.451 1.00 0.00 C ATOM 478 SG CYS A 31 7.095 -8.049 -9.558 1.00 0.00 S ATOM 0 H CYS A 31 11.370 -7.844 -9.444 1.00 0.00 H new ATOM 0 HA CYS A 31 9.388 -9.645 -10.421 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.229 -8.049 -8.446 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.109 -6.732 -9.596 1.00 0.00 H new ATOM 483 N ALA A 32 8.438 -8.639 -12.534 1.00 0.00 N ATOM 484 CA ALA A 32 8.086 -8.226 -13.887 1.00 0.00 C ATOM 485 C ALA A 32 6.600 -7.902 -13.993 1.00 0.00 C ATOM 486 O ALA A 32 5.857 -8.020 -13.018 1.00 0.00 O ATOM 487 CB ALA A 32 8.465 -9.311 -14.884 1.00 0.00 C ATOM 0 H ALA A 32 7.850 -9.380 -12.153 1.00 0.00 H new ATOM 0 HA ALA A 32 8.645 -7.320 -14.122 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.197 -8.990 -15.891 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.539 -9.491 -14.835 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.931 -10.230 -14.642 1.00 0.00 H new ATOM 493 N TYR A 33 6.172 -7.492 -15.182 1.00 0.00 N ATOM 494 CA TYR A 33 4.775 -7.148 -15.415 1.00 0.00 C ATOM 495 C TYR A 33 4.047 -8.280 -16.133 1.00 0.00 C ATOM 496 O TYR A 33 3.286 -8.046 -17.072 1.00 0.00 O ATOM 497 CB TYR A 33 4.675 -5.861 -16.235 1.00 0.00 C ATOM 498 CG TYR A 33 5.505 -5.882 -17.499 1.00 0.00 C ATOM 499 CD1 TYR A 33 6.830 -5.462 -17.489 1.00 0.00 C ATOM 500 CD2 TYR A 33 4.966 -6.321 -18.701 1.00 0.00 C ATOM 501 CE1 TYR A 33 7.593 -5.478 -18.641 1.00 0.00 C ATOM 502 CE2 TYR A 33 5.721 -6.342 -19.857 1.00 0.00 C ATOM 503 CZ TYR A 33 7.034 -5.920 -19.822 1.00 0.00 C ATOM 504 OH TYR A 33 7.790 -5.938 -20.972 1.00 0.00 O ATOM 0 H TYR A 33 6.773 -7.390 -16.000 1.00 0.00 H new ATOM 0 HA TYR A 33 4.300 -6.992 -14.447 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.632 -5.688 -16.498 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.991 -5.021 -15.617 1.00 0.00 H new ATOM 0 HD1 TYR A 33 7.271 -5.117 -16.565 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.938 -6.652 -18.732 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.621 -5.147 -18.617 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.286 -6.687 -20.783 1.00 0.00 H new ATOM 0 HH TYR A 33 7.248 -6.278 -21.715 1.00 0.00 H new