USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=4 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 110:sc= 0.796 USER MOD Set 1.2: A 27 HIS : no HD1:sc=-0.00879 X(o=0.79,f=0.99) USER MOD Single : A 1 ASP N :NH3+ -136:sc= 0.259 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.038 (180deg=-0.253) 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= -0.242 K(o=-0.24,f=-1.4) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.390 13.008 3.643 1.00 0.00 N ATOM 2 CA ASP A 1 -4.160 12.625 2.250 1.00 0.00 C ATOM 3 C ASP A 1 -5.069 11.436 1.982 1.00 0.00 C ATOM 4 O ASP A 1 -5.979 11.193 2.767 1.00 0.00 O ATOM 5 CB ASP A 1 -2.670 12.252 2.038 1.00 0.00 C ATOM 6 CG ASP A 1 -2.251 12.250 0.573 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.701 13.266 0.092 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.462 11.251 -0.128 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.469 14.043 3.710 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.271 12.571 3.982 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.594 12.683 4.228 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.381 13.442 1.563 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -2.045 12.957 2.586 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -2.486 11.265 2.463 1.00 0.00 H new ATOM 15 N CYS A 2 -4.845 10.702 0.927 1.00 0.00 N ATOM 16 CA CYS A 2 -5.667 9.581 0.613 1.00 0.00 C ATOM 17 C CYS A 2 -5.095 8.340 1.281 1.00 0.00 C ATOM 18 O CYS A 2 -4.046 8.428 1.937 1.00 0.00 O ATOM 19 CB CYS A 2 -5.750 9.408 -0.893 1.00 0.00 C ATOM 20 SG CYS A 2 -4.200 8.971 -1.734 1.00 0.00 S ATOM 0 H CYS A 2 -4.087 10.869 0.265 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.678 9.742 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.487 8.635 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.125 10.336 -1.325 1.00 0.00 H new ATOM 25 N LEU A 3 -5.762 7.203 1.132 1.00 0.00 N ATOM 26 CA LEU A 3 -5.322 5.965 1.756 1.00 0.00 C ATOM 27 C LEU A 3 -3.941 5.566 1.279 1.00 0.00 C ATOM 28 O LEU A 3 -3.669 5.512 0.066 1.00 0.00 O ATOM 29 CB LEU A 3 -6.309 4.839 1.496 1.00 0.00 C ATOM 30 CG LEU A 3 -7.738 5.062 1.993 1.00 0.00 C ATOM 31 CD1 LEU A 3 -8.633 3.898 1.599 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.768 5.262 3.499 1.00 0.00 C ATOM 0 H LEU A 3 -6.615 7.114 0.580 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.275 6.145 2.830 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.345 4.657 0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.923 3.932 1.960 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.117 5.968 1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.645 4.078 1.963 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.649 3.803 0.513 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.248 2.978 2.038 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.796 5.418 3.825 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.362 4.379 3.992 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.168 6.133 3.762 1.00 0.00 H new ATOM 44 N GLY A 4 -3.095 5.287 2.228 1.00 0.00 N ATOM 45 CA GLY A 4 -1.730 4.939 1.962 1.00 0.00 C ATOM 46 C GLY A 4 -0.890 5.103 3.196 1.00 0.00 C ATOM 47 O GLY A 4 -1.059 4.355 4.134 1.00 0.00 O ATOM 0 H GLY A 4 -3.336 5.295 3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.674 3.908 1.612 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.338 5.568 1.163 1.00 0.00 H new ATOM 51 N ALA A 5 0.020 6.082 3.169 1.00 0.00 N ATOM 52 CA ALA A 5 0.910 6.469 4.300 1.00 0.00 C ATOM 53 C ALA A 5 1.559 5.290 5.030 1.00 0.00 C ATOM 54 O ALA A 5 1.729 5.329 6.256 1.00 0.00 O ATOM 55 CB ALA A 5 0.158 7.348 5.282 1.00 0.00 C ATOM 0 H ALA A 5 0.173 6.654 2.338 1.00 0.00 H new ATOM 0 HA ALA A 5 1.734 7.024 3.850 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.819 7.624 6.104 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.186 8.249 4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.701 6.803 5.675 1.00 0.00 H new ATOM 61 N PHE A 6 1.941 4.261 4.286 1.00 0.00 N ATOM 62 CA PHE A 6 2.595 3.072 4.842 1.00 0.00 C ATOM 63 C PHE A 6 1.681 2.373 5.851 1.00 0.00 C ATOM 64 O PHE A 6 2.143 1.728 6.791 1.00 0.00 O ATOM 65 CB PHE A 6 3.961 3.426 5.477 1.00 0.00 C ATOM 66 CG PHE A 6 4.955 4.029 4.514 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.091 5.402 4.399 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.753 3.221 3.730 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.003 5.950 3.519 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.666 3.762 2.848 1.00 0.00 C ATOM 71 CZ PHE A 6 6.792 5.129 2.742 1.00 0.00 C ATOM 0 H PHE A 6 1.808 4.222 3.275 1.00 0.00 H new ATOM 0 HA PHE A 6 2.786 2.380 4.022 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.797 4.125 6.297 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.393 2.523 5.909 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.477 6.052 5.005 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.661 2.148 3.808 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.098 7.023 3.439 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.281 3.114 2.241 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.506 5.556 2.053 1.00 0.00 H new ATOM 81 N ARG A 7 0.383 2.493 5.643 1.00 0.00 N ATOM 82 CA ARG A 7 -0.571 1.846 6.511 1.00 0.00 C ATOM 83 C ARG A 7 -0.789 0.428 6.041 1.00 0.00 C ATOM 84 O ARG A 7 -0.702 0.157 4.828 1.00 0.00 O ATOM 85 CB ARG A 7 -1.910 2.598 6.564 1.00 0.00 C ATOM 86 CG ARG A 7 -1.881 4.023 7.146 1.00 0.00 C ATOM 87 CD ARG A 7 -1.208 4.117 8.516 1.00 0.00 C ATOM 88 NE ARG A 7 0.260 4.128 8.408 1.00 0.00 N ATOM 89 CZ ARG A 7 1.128 3.976 9.417 1.00 0.00 C ATOM 90 NH1 ARG A 7 0.702 3.784 10.657 1.00 0.00 N ATOM 91 NH2 ARG A 7 2.428 4.033 9.173 1.00 0.00 N ATOM 0 H ARG A 7 -0.030 3.032 4.882 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.163 1.848 7.522 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.310 2.652 5.551 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.610 2.005 7.152 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.359 4.679 6.450 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.903 4.393 7.228 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.541 5.023 9.023 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.520 3.274 9.132 1.00 0.00 H new ATOM 0 HE ARG A 7 0.654 4.264 7.477 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.298 3.750 10.853 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.375 3.670 11.415 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.762 4.192 8.222 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.096 3.918 9.936 1.00 0.00 H new ATOM 105 N LYS A 8 -1.058 -0.464 6.987 1.00 0.00 N ATOM 106 CA LYS A 8 -1.238 -1.889 6.715 1.00 0.00 C ATOM 107 C LYS A 8 -2.333 -2.129 5.697 1.00 0.00 C ATOM 108 O LYS A 8 -3.419 -1.529 5.764 1.00 0.00 O ATOM 109 CB LYS A 8 -1.535 -2.667 7.999 1.00 0.00 C ATOM 110 CG LYS A 8 -0.404 -2.640 9.007 1.00 0.00 C ATOM 111 CD LYS A 8 -0.751 -3.433 10.254 1.00 0.00 C ATOM 112 CE LYS A 8 0.382 -3.399 11.269 1.00 0.00 C ATOM 113 NZ LYS A 8 1.627 -3.996 10.735 1.00 0.00 N ATOM 0 H LYS A 8 -1.158 -0.219 7.972 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.299 -2.253 6.298 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.432 -2.256 8.462 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.755 -3.703 7.742 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.499 -3.050 8.554 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.183 -1.608 9.280 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.657 -3.027 10.704 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.966 -4.466 9.981 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.573 -2.367 11.564 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.079 -3.937 12.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.298 -4.154 11.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.408 -4.904 10.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.051 -3.350 10.039 1.00 0.00 H new ATOM 127 N CYS A 9 -2.051 -2.986 4.773 1.00 0.00 N ATOM 128 CA CYS A 9 -2.953 -3.272 3.699 1.00 0.00 C ATOM 129 C CYS A 9 -3.230 -4.754 3.619 1.00 0.00 C ATOM 130 O CYS A 9 -2.475 -5.579 4.172 1.00 0.00 O ATOM 131 CB CYS A 9 -2.313 -2.817 2.398 1.00 0.00 C ATOM 132 SG CYS A 9 -0.642 -3.514 2.156 1.00 0.00 S ATOM 0 H CYS A 9 -1.180 -3.515 4.739 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.894 -2.749 3.871 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.949 -3.110 1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.254 -1.729 2.388 1.00 0.00 H new ATOM 137 N ILE A 10 -4.314 -5.092 2.975 1.00 0.00 N ATOM 138 CA ILE A 10 -4.627 -6.451 2.677 1.00 0.00 C ATOM 139 C ILE A 10 -4.153 -6.677 1.246 1.00 0.00 C ATOM 140 O ILE A 10 -4.623 -6.020 0.334 1.00 0.00 O ATOM 141 CB ILE A 10 -6.166 -6.780 2.804 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.680 -6.684 4.268 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.478 -8.159 2.244 1.00 0.00 C ATOM 144 CD1 ILE A 10 -6.767 -5.286 4.851 1.00 0.00 C ATOM 0 H ILE A 10 -5.007 -4.421 2.642 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.136 -7.109 3.394 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.688 -6.023 2.218 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.670 -7.138 4.315 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.025 -7.281 4.902 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.545 -8.360 2.344 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.199 -8.196 1.191 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.914 -8.912 2.795 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.137 -5.341 5.875 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.778 -4.828 4.847 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.449 -4.683 4.251 1.00 0.00 H new ATOM 156 N PRO A 11 -3.226 -7.604 1.025 1.00 0.00 N ATOM 157 CA PRO A 11 -2.597 -7.798 -0.292 1.00 0.00 C ATOM 158 C PRO A 11 -3.536 -8.434 -1.309 1.00 0.00 C ATOM 159 O PRO A 11 -3.218 -8.535 -2.495 1.00 0.00 O ATOM 160 CB PRO A 11 -1.429 -8.729 0.013 1.00 0.00 C ATOM 161 CG PRO A 11 -1.843 -9.482 1.229 1.00 0.00 C ATOM 162 CD PRO A 11 -2.722 -8.558 2.022 1.00 0.00 C ATOM 0 HA PRO A 11 -2.304 -6.850 -0.743 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.234 -9.403 -0.821 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.512 -8.167 0.190 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.380 -10.391 0.959 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.974 -9.786 1.812 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.536 -9.098 2.505 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.163 -8.054 2.810 1.00 0.00 H new ATOM 170 N ASP A 12 -4.673 -8.867 -0.836 1.00 0.00 N ATOM 171 CA ASP A 12 -5.676 -9.488 -1.676 1.00 0.00 C ATOM 172 C ASP A 12 -6.663 -8.458 -2.173 1.00 0.00 C ATOM 173 O ASP A 12 -7.454 -8.734 -3.067 1.00 0.00 O ATOM 174 CB ASP A 12 -6.425 -10.584 -0.914 1.00 0.00 C ATOM 175 CG ASP A 12 -5.541 -11.725 -0.500 1.00 0.00 C ATOM 176 OD1 ASP A 12 -5.023 -11.716 0.643 1.00 0.00 O ATOM 177 OD2 ASP A 12 -5.349 -12.665 -1.294 1.00 0.00 O ATOM 0 H ASP A 12 -4.937 -8.801 0.147 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.164 -9.937 -2.527 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.887 -10.150 -0.027 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.232 -10.966 -1.539 1.00 0.00 H new ATOM 182 N ASN A 13 -6.612 -7.277 -1.595 1.00 0.00 N ATOM 183 CA ASN A 13 -7.491 -6.186 -1.971 1.00 0.00 C ATOM 184 C ASN A 13 -6.964 -4.914 -1.370 1.00 0.00 C ATOM 185 O ASN A 13 -7.284 -4.566 -0.224 1.00 0.00 O ATOM 186 CB ASN A 13 -8.946 -6.428 -1.519 1.00 0.00 C ATOM 187 CG ASN A 13 -9.900 -5.342 -1.994 1.00 0.00 C ATOM 188 OD1 ASN A 13 -10.142 -4.343 -1.307 1.00 0.00 O ATOM 189 ND2 ASN A 13 -10.457 -5.527 -3.155 1.00 0.00 N ATOM 0 H ASN A 13 -5.958 -7.044 -0.848 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.507 -6.115 -3.059 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.284 -7.393 -1.898 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.979 -6.484 -0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.113 -4.838 -3.521 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.237 -6.361 -3.699 1.00 0.00 H new ATOM 196 N ASP A 14 -6.081 -4.282 -2.075 1.00 0.00 N ATOM 197 CA ASP A 14 -5.487 -3.066 -1.596 1.00 0.00 C ATOM 198 C ASP A 14 -6.259 -1.865 -2.051 1.00 0.00 C ATOM 199 O ASP A 14 -6.608 -1.729 -3.225 1.00 0.00 O ATOM 200 CB ASP A 14 -3.994 -2.948 -1.956 1.00 0.00 C ATOM 201 CG ASP A 14 -3.699 -3.014 -3.439 1.00 0.00 C ATOM 202 OD1 ASP A 14 -3.605 -1.965 -4.105 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.531 -4.129 -3.961 1.00 0.00 O ATOM 0 H ASP A 14 -5.751 -4.587 -2.991 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.537 -3.105 -0.508 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.612 -2.005 -1.564 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.448 -3.747 -1.454 1.00 0.00 H new ATOM 208 N LYS A 15 -6.583 -1.034 -1.115 1.00 0.00 N ATOM 209 CA LYS A 15 -7.273 0.187 -1.390 1.00 0.00 C ATOM 210 C LYS A 15 -6.459 1.368 -0.926 1.00 0.00 C ATOM 211 O LYS A 15 -6.525 1.785 0.234 1.00 0.00 O ATOM 212 CB LYS A 15 -8.699 0.211 -0.819 1.00 0.00 C ATOM 213 CG LYS A 15 -8.825 -0.200 0.643 1.00 0.00 C ATOM 214 CD LYS A 15 -10.193 0.150 1.199 1.00 0.00 C ATOM 215 CE LYS A 15 -11.328 -0.474 0.402 1.00 0.00 C ATOM 216 NZ LYS A 15 -12.644 -0.031 0.895 1.00 0.00 N ATOM 0 H LYS A 15 -6.375 -1.184 -0.128 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.390 0.256 -2.472 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.100 1.218 -0.931 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.324 -0.450 -1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.656 -1.273 0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.053 0.297 1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.256 -0.183 2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.312 1.233 1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.224 -0.208 -0.650 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.262 -1.560 0.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.395 -0.476 0.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.752 -0.307 1.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.715 1.003 0.813 1.00 0.00 H new ATOM 230 N CYS A 16 -5.642 1.838 -1.805 1.00 0.00 N ATOM 231 CA CYS A 16 -4.787 2.958 -1.586 1.00 0.00 C ATOM 232 C CYS A 16 -4.655 3.659 -2.913 1.00 0.00 C ATOM 233 O CYS A 16 -5.118 3.107 -3.929 1.00 0.00 O ATOM 234 CB CYS A 16 -3.410 2.486 -1.035 1.00 0.00 C ATOM 235 SG CYS A 16 -3.503 1.760 0.663 1.00 0.00 S ATOM 0 H CYS A 16 -5.546 1.436 -2.737 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.195 3.641 -0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.990 1.745 -1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.723 3.332 -1.022 1.00 0.00 H new ATOM 240 N CYS A 17 -4.133 4.871 -2.930 1.00 0.00 N ATOM 241 CA CYS A 17 -3.900 5.565 -4.207 1.00 0.00 C ATOM 242 C CYS A 17 -2.828 4.870 -5.025 1.00 0.00 C ATOM 243 O CYS A 17 -1.662 5.201 -4.934 1.00 0.00 O ATOM 244 CB CYS A 17 -3.543 7.048 -4.019 1.00 0.00 C ATOM 245 SG CYS A 17 -4.904 8.081 -3.409 1.00 0.00 S ATOM 0 H CYS A 17 -3.863 5.397 -2.099 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.843 5.522 -4.752 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.708 7.122 -3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.199 7.449 -4.972 1.00 0.00 H new ATOM 250 N ARG A 18 -3.225 3.873 -5.765 1.00 0.00 N ATOM 251 CA ARG A 18 -2.315 3.122 -6.576 1.00 0.00 C ATOM 252 C ARG A 18 -2.267 3.721 -7.976 1.00 0.00 C ATOM 253 O ARG A 18 -3.248 4.326 -8.418 1.00 0.00 O ATOM 254 CB ARG A 18 -2.677 1.619 -6.555 1.00 0.00 C ATOM 255 CG ARG A 18 -4.074 1.254 -7.016 1.00 0.00 C ATOM 256 CD ARG A 18 -4.283 -0.235 -6.831 1.00 0.00 C ATOM 257 NE ARG A 18 -5.567 -0.712 -7.341 1.00 0.00 N ATOM 258 CZ ARG A 18 -6.114 -1.888 -7.001 1.00 0.00 C ATOM 259 NH1 ARG A 18 -5.625 -2.577 -5.967 1.00 0.00 N ATOM 260 NH2 ARG A 18 -7.183 -2.349 -7.661 1.00 0.00 N ATOM 0 H ARG A 18 -4.194 3.559 -5.821 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.306 3.187 -6.168 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.961 1.087 -7.181 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.546 1.251 -5.538 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.816 1.812 -6.445 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.207 1.525 -8.063 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.479 -0.772 -7.335 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.211 -0.475 -5.770 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.076 -0.116 -7.993 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.836 -2.209 -5.436 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.041 -3.472 -5.708 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.584 -1.805 -8.425 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.597 -3.244 -7.400 1.00 0.00 H new ATOM 274 N PRO A 19 -1.160 3.554 -8.715 1.00 0.00 N ATOM 275 CA PRO A 19 -0.039 2.698 -8.346 1.00 0.00 C ATOM 276 C PRO A 19 1.077 3.413 -7.579 1.00 0.00 C ATOM 277 O PRO A 19 2.174 2.874 -7.451 1.00 0.00 O ATOM 278 CB PRO A 19 0.465 2.229 -9.713 1.00 0.00 C ATOM 279 CG PRO A 19 0.061 3.307 -10.689 1.00 0.00 C ATOM 280 CD PRO A 19 -0.887 4.241 -9.972 1.00 0.00 C ATOM 0 HA PRO A 19 -0.345 1.906 -7.662 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.546 2.093 -9.706 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.024 1.270 -9.985 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.937 3.849 -11.045 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.420 2.870 -11.564 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.436 5.219 -9.805 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.799 4.405 -10.546 1.00 0.00 H new ATOM 288 N ASN A 20 0.803 4.609 -7.080 1.00 0.00 N ATOM 289 CA ASN A 20 1.801 5.348 -6.294 1.00 0.00 C ATOM 290 C ASN A 20 1.928 4.728 -4.910 1.00 0.00 C ATOM 291 O ASN A 20 3.021 4.527 -4.391 1.00 0.00 O ATOM 292 CB ASN A 20 1.425 6.828 -6.190 1.00 0.00 C ATOM 293 CG ASN A 20 2.463 7.652 -5.452 1.00 0.00 C ATOM 294 OD1 ASN A 20 2.389 7.848 -4.239 1.00 0.00 O ATOM 295 ND2 ASN A 20 3.434 8.137 -6.176 1.00 0.00 N ATOM 0 H ASN A 20 -0.088 5.091 -7.199 1.00 0.00 H new ATOM 0 HA ASN A 20 2.764 5.283 -6.801 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.292 7.235 -7.192 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.466 6.919 -5.679 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.164 8.699 -5.739 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.463 7.954 -7.179 1.00 0.00 H new ATOM 302 N LEU A 21 0.805 4.431 -4.338 1.00 0.00 N ATOM 303 CA LEU A 21 0.716 3.744 -3.087 1.00 0.00 C ATOM 304 C LEU A 21 0.216 2.367 -3.353 1.00 0.00 C ATOM 305 O LEU A 21 -0.898 2.186 -3.845 1.00 0.00 O ATOM 306 CB LEU A 21 -0.246 4.471 -2.163 1.00 0.00 C ATOM 307 CG LEU A 21 0.294 5.721 -1.512 1.00 0.00 C ATOM 308 CD1 LEU A 21 -0.838 6.637 -1.099 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.114 5.326 -0.298 1.00 0.00 C ATOM 0 H LEU A 21 -0.103 4.666 -4.739 1.00 0.00 H new ATOM 0 HA LEU A 21 1.694 3.707 -2.607 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.138 4.735 -2.731 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.560 3.781 -1.379 1.00 0.00 H new ATOM 0 HG LEU A 21 0.921 6.257 -2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.429 7.533 -0.632 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.417 6.919 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.484 6.120 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.510 6.222 0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.483 4.786 0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.940 4.686 -0.609 1.00 0.00 H new ATOM 321 N VAL A 22 0.999 1.406 -3.023 1.00 0.00 N ATOM 322 CA VAL A 22 0.645 0.056 -3.309 1.00 0.00 C ATOM 323 C VAL A 22 0.980 -0.823 -2.118 1.00 0.00 C ATOM 324 O VAL A 22 1.870 -0.492 -1.316 1.00 0.00 O ATOM 325 CB VAL A 22 1.358 -0.445 -4.611 1.00 0.00 C ATOM 326 CG1 VAL A 22 2.874 -0.525 -4.446 1.00 0.00 C ATOM 327 CG2 VAL A 22 0.783 -1.763 -5.106 1.00 0.00 C ATOM 0 H VAL A 22 1.896 1.526 -2.552 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.429 -0.001 -3.488 1.00 0.00 H new ATOM 0 HB VAL A 22 1.159 0.304 -5.378 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.323 -0.877 -5.375 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.266 0.463 -4.205 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.116 -1.218 -3.640 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.307 -2.072 -6.010 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.906 -2.525 -4.337 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.277 -1.638 -5.326 1.00 0.00 H new ATOM 337 N CYS A 23 0.260 -1.896 -1.983 1.00 0.00 N ATOM 338 CA CYS A 23 0.439 -2.818 -0.903 1.00 0.00 C ATOM 339 C CYS A 23 1.698 -3.638 -1.141 1.00 0.00 C ATOM 340 O CYS A 23 1.739 -4.471 -2.047 1.00 0.00 O ATOM 341 CB CYS A 23 -0.785 -3.735 -0.817 1.00 0.00 C ATOM 342 SG CYS A 23 -0.826 -4.823 0.635 1.00 0.00 S ATOM 0 H CYS A 23 -0.481 -2.159 -2.632 1.00 0.00 H new ATOM 0 HA CYS A 23 0.545 -2.276 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.683 -3.118 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.823 -4.351 -1.715 1.00 0.00 H new ATOM 347 N SER A 24 2.746 -3.348 -0.396 1.00 0.00 N ATOM 348 CA SER A 24 3.961 -4.105 -0.495 1.00 0.00 C ATOM 349 C SER A 24 3.742 -5.524 0.047 1.00 0.00 C ATOM 350 O SER A 24 3.134 -5.704 1.093 1.00 0.00 O ATOM 351 CB SER A 24 5.080 -3.396 0.283 1.00 0.00 C ATOM 352 OG SER A 24 6.290 -4.158 0.305 1.00 0.00 O ATOM 0 H SER A 24 2.773 -2.589 0.285 1.00 0.00 H new ATOM 0 HA SER A 24 4.255 -4.178 -1.542 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.274 -2.423 -0.168 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.749 -3.213 1.305 1.00 0.00 H new ATOM 0 HG SER A 24 6.965 -3.716 -0.250 1.00 0.00 H new ATOM 358 N ARG A 25 4.236 -6.514 -0.668 1.00 0.00 N ATOM 359 CA ARG A 25 4.145 -7.893 -0.221 1.00 0.00 C ATOM 360 C ARG A 25 5.264 -8.213 0.762 1.00 0.00 C ATOM 361 O ARG A 25 5.270 -9.264 1.411 1.00 0.00 O ATOM 362 CB ARG A 25 4.146 -8.875 -1.399 1.00 0.00 C ATOM 363 CG ARG A 25 5.315 -8.741 -2.363 1.00 0.00 C ATOM 364 CD ARG A 25 5.231 -9.789 -3.464 1.00 0.00 C ATOM 365 NE ARG A 25 3.988 -9.686 -4.250 1.00 0.00 N ATOM 366 CZ ARG A 25 3.182 -10.725 -4.563 1.00 0.00 C ATOM 367 NH1 ARG A 25 3.457 -11.956 -4.115 1.00 0.00 N ATOM 368 NH2 ARG A 25 2.100 -10.527 -5.309 1.00 0.00 N ATOM 0 H ARG A 25 4.707 -6.391 -1.565 1.00 0.00 H new ATOM 0 HA ARG A 25 3.191 -8.011 0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.139 -9.890 -1.003 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.220 -8.745 -1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.317 -7.744 -2.803 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.254 -8.851 -1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.087 -9.681 -4.129 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.295 -10.783 -3.021 1.00 0.00 H new ATOM 0 HE ARG A 25 3.716 -8.761 -4.583 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.280 -12.115 -3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.844 -12.735 -4.355 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.877 -9.590 -5.646 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.492 -11.312 -5.545 1.00 0.00 H new ATOM 382 N LEU A 26 6.209 -7.310 0.848 1.00 0.00 N ATOM 383 CA LEU A 26 7.303 -7.431 1.786 1.00 0.00 C ATOM 384 C LEU A 26 6.991 -6.666 3.054 1.00 0.00 C ATOM 385 O LEU A 26 7.053 -7.205 4.158 1.00 0.00 O ATOM 386 CB LEU A 26 8.607 -6.898 1.182 1.00 0.00 C ATOM 387 CG LEU A 26 9.166 -7.657 -0.013 1.00 0.00 C ATOM 388 CD1 LEU A 26 10.441 -6.996 -0.497 1.00 0.00 C ATOM 389 CD2 LEU A 26 9.436 -9.099 0.360 1.00 0.00 C ATOM 0 H LEU A 26 6.244 -6.470 0.271 1.00 0.00 H new ATOM 0 HA LEU A 26 7.429 -8.489 2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.445 -5.863 0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.366 -6.888 1.965 1.00 0.00 H new ATOM 0 HG LEU A 26 8.430 -7.637 -0.817 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.834 -7.546 -1.352 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.229 -5.969 -0.793 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.179 -6.998 0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.835 -9.630 -0.504 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.160 -9.135 1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.507 -9.572 0.679 1.00 0.00 H new ATOM 401 N HIS A 27 6.618 -5.422 2.891 1.00 0.00 N ATOM 402 CA HIS A 27 6.390 -4.553 4.034 1.00 0.00 C ATOM 403 C HIS A 27 4.958 -4.660 4.556 1.00 0.00 C ATOM 404 O HIS A 27 4.659 -4.243 5.678 1.00 0.00 O ATOM 405 CB HIS A 27 6.750 -3.111 3.693 1.00 0.00 C ATOM 406 CG HIS A 27 8.194 -2.901 3.318 1.00 0.00 C ATOM 407 ND1 HIS A 27 9.165 -2.447 4.185 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.816 -3.079 2.130 1.00 0.00 C ATOM 409 CE1 HIS A 27 10.319 -2.362 3.515 1.00 0.00 C ATOM 410 NE2 HIS A 27 10.160 -2.738 2.256 1.00 0.00 N ATOM 0 H HIS A 27 6.464 -4.982 1.984 1.00 0.00 H new ATOM 0 HA HIS A 27 7.045 -4.887 4.838 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.121 -2.778 2.867 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.514 -2.479 4.549 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.344 -3.431 1.225 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.254 -2.031 3.943 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.874 -2.771 1.529 1.00 0.00 H new ATOM 418 N ARG A 28 4.086 -5.216 3.734 1.00 0.00 N ATOM 419 CA ARG A 28 2.672 -5.481 4.073 1.00 0.00 C ATOM 420 C ARG A 28 1.872 -4.204 4.327 1.00 0.00 C ATOM 421 O ARG A 28 0.789 -4.228 4.939 1.00 0.00 O ATOM 422 CB ARG A 28 2.542 -6.459 5.244 1.00 0.00 C ATOM 423 CG ARG A 28 3.214 -7.794 4.996 1.00 0.00 C ATOM 424 CD ARG A 28 2.844 -8.795 6.064 1.00 0.00 C ATOM 425 NE ARG A 28 1.414 -9.132 6.001 1.00 0.00 N ATOM 426 CZ ARG A 28 0.744 -9.828 6.924 1.00 0.00 C ATOM 427 NH1 ARG A 28 1.326 -10.151 8.066 1.00 0.00 N ATOM 428 NH2 ARG A 28 -0.517 -10.179 6.711 1.00 0.00 N ATOM 0 H ARG A 28 4.332 -5.508 2.788 1.00 0.00 H new ATOM 0 HA ARG A 28 2.235 -5.953 3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.973 -6.004 6.136 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.485 -6.627 5.451 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.921 -8.176 4.018 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.296 -7.662 4.976 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.440 -9.699 5.941 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.082 -8.388 7.047 1.00 0.00 H new ATOM 0 HE ARG A 28 0.891 -8.808 5.187 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.290 -9.869 8.245 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.811 -10.682 8.768 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.979 -9.918 5.840 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.025 -10.710 7.418 1.00 0.00 H new ATOM 442 N TRP A 29 2.372 -3.111 3.821 1.00 0.00 N ATOM 443 CA TRP A 29 1.705 -1.855 3.950 1.00 0.00 C ATOM 444 C TRP A 29 1.691 -1.117 2.623 1.00 0.00 C ATOM 445 O TRP A 29 2.468 -1.458 1.705 1.00 0.00 O ATOM 446 CB TRP A 29 2.307 -0.988 5.081 1.00 0.00 C ATOM 447 CG TRP A 29 3.789 -0.677 4.998 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.476 -0.129 3.950 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.744 -0.841 6.054 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.803 0.017 4.278 1.00 0.00 N ATOM 451 CE2 TRP A 29 5.990 -0.406 5.568 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.667 -1.327 7.362 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.143 -0.442 6.344 1.00 0.00 C ATOM 454 CZ3 TRP A 29 5.811 -1.361 8.130 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.035 -0.920 7.619 1.00 0.00 C ATOM 0 H TRP A 29 3.253 -3.071 3.309 1.00 0.00 H new ATOM 0 HA TRP A 29 0.673 -2.058 4.234 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.764 -0.043 5.109 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.119 -1.491 6.029 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.039 0.149 3.002 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.530 0.381 3.662 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.726 -1.671 7.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.091 -0.104 5.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.761 -1.734 9.142 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.914 -0.958 8.246 1.00 0.00 H new ATOM 466 N CYS A 30 0.805 -0.153 2.500 1.00 0.00 N ATOM 467 CA CYS A 30 0.744 0.674 1.317 1.00 0.00 C ATOM 468 C CYS A 30 1.885 1.645 1.320 1.00 0.00 C ATOM 469 O CYS A 30 1.838 2.677 1.979 1.00 0.00 O ATOM 470 CB CYS A 30 -0.574 1.424 1.232 1.00 0.00 C ATOM 471 SG CYS A 30 -2.006 0.406 0.772 1.00 0.00 S ATOM 0 H CYS A 30 0.112 0.078 3.212 1.00 0.00 H new ATOM 0 HA CYS A 30 0.817 0.025 0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.773 1.890 2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.471 2.229 0.505 1.00 0.00 H new ATOM 476 N LYS A 31 2.892 1.318 0.589 1.00 0.00 N ATOM 477 CA LYS A 31 4.084 2.094 0.559 1.00 0.00 C ATOM 478 C LYS A 31 4.043 3.057 -0.606 1.00 0.00 C ATOM 479 O LYS A 31 3.327 2.813 -1.585 1.00 0.00 O ATOM 480 CB LYS A 31 5.308 1.177 0.425 1.00 0.00 C ATOM 481 CG LYS A 31 5.414 0.437 -0.905 1.00 0.00 C ATOM 482 CD LYS A 31 6.790 -0.167 -1.064 1.00 0.00 C ATOM 483 CE LYS A 31 6.986 -0.791 -2.434 1.00 0.00 C ATOM 484 NZ LYS A 31 8.398 -1.173 -2.663 1.00 0.00 N ATOM 0 H LYS A 31 2.913 0.495 -0.013 1.00 0.00 H new ATOM 0 HA LYS A 31 4.159 2.657 1.490 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.209 1.775 0.564 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.284 0.444 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.658 -0.347 -0.953 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.214 1.124 -1.727 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.544 0.604 -0.906 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.944 -0.925 -0.296 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.351 -1.672 -2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.670 -0.087 -3.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.494 -1.596 -3.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.001 -0.328 -2.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.692 -1.864 -1.943 1.00 0.00 H new ATOM 498 N TYR A 32 4.782 4.141 -0.496 1.00 0.00 N ATOM 499 CA TYR A 32 4.922 5.065 -1.600 1.00 0.00 C ATOM 500 C TYR A 32 6.016 4.564 -2.500 1.00 0.00 C ATOM 501 O TYR A 32 7.181 4.498 -2.093 1.00 0.00 O ATOM 502 CB TYR A 32 5.289 6.487 -1.132 1.00 0.00 C ATOM 503 CG TYR A 32 4.196 7.249 -0.419 1.00 0.00 C ATOM 504 CD1 TYR A 32 4.109 7.263 0.962 1.00 0.00 C ATOM 505 CD2 TYR A 32 3.257 7.968 -1.140 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.112 7.966 1.607 1.00 0.00 C ATOM 507 CE2 TYR A 32 2.259 8.673 -0.506 1.00 0.00 C ATOM 508 CZ TYR A 32 2.189 8.670 0.865 1.00 0.00 C ATOM 509 OH TYR A 32 1.191 9.362 1.494 1.00 0.00 O ATOM 0 H TYR A 32 5.294 4.403 0.346 1.00 0.00 H new ATOM 0 HA TYR A 32 3.963 5.120 -2.116 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.151 6.419 -0.468 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.601 7.066 -2.001 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.834 6.714 1.545 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.309 7.976 -2.219 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.056 7.964 2.686 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.534 9.226 -1.085 1.00 0.00 H new ATOM 0 HH TYR A 32 0.627 9.804 0.825 1.00 0.00 H new ATOM 519 N VAL A 33 5.667 4.179 -3.676 1.00 0.00 N ATOM 520 CA VAL A 33 6.640 3.765 -4.627 1.00 0.00 C ATOM 521 C VAL A 33 6.837 4.897 -5.629 1.00 0.00 C ATOM 522 O VAL A 33 6.079 5.082 -6.583 1.00 0.00 O ATOM 523 CB VAL A 33 6.311 2.380 -5.276 1.00 0.00 C ATOM 524 CG1 VAL A 33 4.947 2.351 -5.927 1.00 0.00 C ATOM 525 CG2 VAL A 33 7.388 1.962 -6.255 1.00 0.00 C ATOM 0 H VAL A 33 4.703 4.142 -4.007 1.00 0.00 H new ATOM 0 HA VAL A 33 7.590 3.581 -4.126 1.00 0.00 H new ATOM 0 HB VAL A 33 6.287 1.655 -4.462 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.772 1.367 -6.361 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.182 2.559 -5.179 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.902 3.106 -6.712 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.130 0.996 -6.689 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.468 2.706 -7.048 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.342 1.883 -5.734 1.00 0.00 H new ATOM 535 N PHE A 34 7.808 5.703 -5.342 1.00 0.00 N ATOM 536 CA PHE A 34 8.043 6.908 -6.070 1.00 0.00 C ATOM 537 C PHE A 34 9.533 7.179 -6.057 1.00 0.00 C ATOM 538 O PHE A 34 10.040 7.727 -5.064 1.00 0.00 O ATOM 539 CB PHE A 34 7.242 8.041 -5.386 1.00 0.00 C ATOM 540 CG PHE A 34 7.249 9.378 -6.074 1.00 0.00 C ATOM 541 CD1 PHE A 34 7.885 10.461 -5.499 1.00 0.00 C ATOM 542 CD2 PHE A 34 6.593 9.558 -7.277 1.00 0.00 C ATOM 543 CE1 PHE A 34 7.866 11.695 -6.109 1.00 0.00 C ATOM 544 CE2 PHE A 34 6.577 10.789 -7.895 1.00 0.00 C ATOM 545 CZ PHE A 34 7.212 11.860 -7.309 1.00 0.00 C ATOM 546 OXT PHE A 34 10.219 6.785 -7.013 1.00 0.00 O ATOM 0 H PHE A 34 8.470 5.540 -4.584 1.00 0.00 H new ATOM 0 HA PHE A 34 7.717 6.836 -7.108 1.00 0.00 H new ATOM 0 HB2 PHE A 34 6.207 7.714 -5.286 1.00 0.00 H new ATOM 0 HB3 PHE A 34 7.633 8.174 -4.377 1.00 0.00 H new ATOM 0 HD1 PHE A 34 8.403 10.338 -4.560 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.087 8.723 -7.738 1.00 0.00 H new ATOM 0 HE1 PHE A 34 8.364 12.534 -5.646 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.067 10.913 -8.839 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.197 12.827 -7.789 1.00 0.00 H new TER 556 PHE A 34