USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=5 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 Single : A 1 ASP N :NH3+ -128:sc= 0.00098 (180deg=-0.00823) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0315 X(o=-0.031,f=-0.031) USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0237) USER MOD Single : A 20 ASN : amide:sc= -0.0176 K(o=-0.018,f=-1.6!) USER MOD Single : A 24 SER OG : rot 160:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 31 LYS NZ :NH3+ 143:sc= -0.142 (180deg=-1.82) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.124 13.235 1.407 1.00 0.00 N ATOM 2 CA ASP A 1 -5.929 12.416 1.240 1.00 0.00 C ATOM 3 C ASP A 1 -6.344 11.019 0.910 1.00 0.00 C ATOM 4 O ASP A 1 -7.292 10.502 1.505 1.00 0.00 O ATOM 5 CB ASP A 1 -5.089 12.374 2.519 1.00 0.00 C ATOM 6 CG ASP A 1 -4.600 13.717 2.952 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.511 14.135 2.531 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.285 14.384 3.730 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.049 14.084 0.811 1.00 0.00 H new ATOM 0 H2 ASP A 1 -7.962 12.688 1.125 1.00 0.00 H new ATOM 0 H3 ASP A 1 -7.214 13.518 2.404 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.329 12.854 0.442 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.683 11.936 3.321 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.233 11.717 2.361 1.00 0.00 H new ATOM 15 N CYS A 2 -5.670 10.408 -0.025 1.00 0.00 N ATOM 16 CA CYS A 2 -5.945 9.046 -0.367 1.00 0.00 C ATOM 17 C CYS A 2 -5.091 8.114 0.500 1.00 0.00 C ATOM 18 O CYS A 2 -4.085 8.564 1.088 1.00 0.00 O ATOM 19 CB CYS A 2 -5.775 8.820 -1.873 1.00 0.00 C ATOM 20 SG CYS A 2 -4.241 9.494 -2.616 1.00 0.00 S ATOM 0 H CYS A 2 -4.920 10.839 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.987 8.808 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.808 7.748 -2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.629 9.263 -2.386 1.00 0.00 H new ATOM 25 N LEU A 3 -5.487 6.851 0.602 1.00 0.00 N ATOM 26 CA LEU A 3 -4.841 5.906 1.511 1.00 0.00 C ATOM 27 C LEU A 3 -3.395 5.652 1.151 1.00 0.00 C ATOM 28 O LEU A 3 -3.052 5.395 -0.016 1.00 0.00 O ATOM 29 CB LEU A 3 -5.616 4.595 1.602 1.00 0.00 C ATOM 30 CG LEU A 3 -7.076 4.718 2.058 1.00 0.00 C ATOM 31 CD1 LEU A 3 -7.741 3.358 2.142 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.174 5.442 3.390 1.00 0.00 C ATOM 0 H LEU A 3 -6.257 6.454 0.064 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.849 6.374 2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.599 4.115 0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.093 3.932 2.291 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.605 5.308 1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.774 3.478 2.468 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.722 2.883 1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.205 2.735 2.858 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.220 5.515 3.689 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.618 4.888 4.147 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.754 6.443 3.292 1.00 0.00 H new ATOM 44 N GLY A 4 -2.569 5.729 2.149 1.00 0.00 N ATOM 45 CA GLY A 4 -1.169 5.572 1.991 1.00 0.00 C ATOM 46 C GLY A 4 -0.492 5.598 3.321 1.00 0.00 C ATOM 47 O GLY A 4 -0.838 4.805 4.189 1.00 0.00 O ATOM 0 H GLY A 4 -2.861 5.906 3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.957 4.630 1.485 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.776 6.369 1.359 1.00 0.00 H new ATOM 51 N ALA A 5 0.481 6.501 3.470 1.00 0.00 N ATOM 52 CA ALA A 5 1.233 6.736 4.723 1.00 0.00 C ATOM 53 C ALA A 5 1.716 5.446 5.393 1.00 0.00 C ATOM 54 O ALA A 5 1.806 5.368 6.633 1.00 0.00 O ATOM 55 CB ALA A 5 0.407 7.564 5.683 1.00 0.00 C ATOM 0 H ALA A 5 0.781 7.109 2.708 1.00 0.00 H new ATOM 0 HA ALA A 5 2.132 7.288 4.449 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.972 7.729 6.600 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.170 8.524 5.225 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.517 7.036 5.917 1.00 0.00 H new ATOM 61 N PHE A 6 2.057 4.453 4.571 1.00 0.00 N ATOM 62 CA PHE A 6 2.568 3.161 5.028 1.00 0.00 C ATOM 63 C PHE A 6 1.567 2.449 5.934 1.00 0.00 C ATOM 64 O PHE A 6 1.956 1.745 6.859 1.00 0.00 O ATOM 65 CB PHE A 6 3.903 3.330 5.767 1.00 0.00 C ATOM 66 CG PHE A 6 4.994 3.945 4.952 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.805 3.158 4.163 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.218 5.309 4.987 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.819 3.714 3.426 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.229 5.871 4.247 1.00 0.00 C ATOM 71 CZ PHE A 6 7.032 5.072 3.464 1.00 0.00 C ATOM 0 H PHE A 6 1.985 4.525 3.556 1.00 0.00 H new ATOM 0 HA PHE A 6 2.726 2.548 4.141 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.738 3.945 6.651 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.236 2.353 6.116 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.640 2.091 4.125 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.592 5.938 5.602 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.450 3.085 2.816 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.394 6.938 4.279 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.828 5.511 2.881 1.00 0.00 H new ATOM 81 N ARG A 7 0.291 2.615 5.675 1.00 0.00 N ATOM 82 CA ARG A 7 -0.701 1.927 6.474 1.00 0.00 C ATOM 83 C ARG A 7 -0.828 0.500 6.008 1.00 0.00 C ATOM 84 O ARG A 7 -0.635 0.221 4.826 1.00 0.00 O ATOM 85 CB ARG A 7 -2.043 2.651 6.473 1.00 0.00 C ATOM 86 CG ARG A 7 -2.013 4.050 7.107 1.00 0.00 C ATOM 87 CD ARG A 7 -1.598 4.037 8.592 1.00 0.00 C ATOM 88 NE ARG A 7 -0.162 3.748 8.815 1.00 0.00 N ATOM 89 CZ ARG A 7 0.346 3.147 9.919 1.00 0.00 C ATOM 90 NH1 ARG A 7 -0.464 2.674 10.867 1.00 0.00 N ATOM 91 NH2 ARG A 7 1.662 2.995 10.052 1.00 0.00 N ATOM 0 H ARG A 7 -0.082 3.208 4.933 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.365 1.924 7.511 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.393 2.740 5.444 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.771 2.040 7.006 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.320 4.680 6.549 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.000 4.504 7.017 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.836 5.005 9.033 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.194 3.291 9.118 1.00 0.00 H new ATOM 0 HE ARG A 7 0.494 4.022 8.083 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.475 2.763 10.765 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.073 2.223 11.694 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.291 3.331 9.322 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.042 2.543 10.884 1.00 0.00 H new ATOM 105 N LYS A 8 -1.114 -0.387 6.931 1.00 0.00 N ATOM 106 CA LYS A 8 -1.147 -1.811 6.664 1.00 0.00 C ATOM 107 C LYS A 8 -2.293 -2.225 5.767 1.00 0.00 C ATOM 108 O LYS A 8 -3.445 -1.835 5.973 1.00 0.00 O ATOM 109 CB LYS A 8 -1.136 -2.606 7.963 1.00 0.00 C ATOM 110 CG LYS A 8 0.168 -2.450 8.720 1.00 0.00 C ATOM 111 CD LYS A 8 0.154 -3.198 10.028 1.00 0.00 C ATOM 112 CE LYS A 8 1.506 -3.107 10.701 1.00 0.00 C ATOM 113 NZ LYS A 8 1.509 -3.750 12.023 1.00 0.00 N ATOM 0 H LYS A 8 -1.332 -0.142 7.897 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.238 -2.045 6.109 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.962 -2.278 8.594 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.302 -3.661 7.743 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.991 -2.813 8.104 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.353 -1.393 8.909 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.614 -2.785 10.682 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.103 -4.243 9.854 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.258 -3.577 10.068 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.788 -2.060 10.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.454 -3.664 12.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.810 -3.285 12.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.265 -4.756 11.920 1.00 0.00 H new ATOM 127 N CYS A 9 -1.974 -3.041 4.805 1.00 0.00 N ATOM 128 CA CYS A 9 -2.924 -3.480 3.814 1.00 0.00 C ATOM 129 C CYS A 9 -2.831 -4.981 3.583 1.00 0.00 C ATOM 130 O CYS A 9 -1.846 -5.618 3.969 1.00 0.00 O ATOM 131 CB CYS A 9 -2.657 -2.732 2.506 1.00 0.00 C ATOM 132 SG CYS A 9 -0.886 -2.705 2.032 1.00 0.00 S ATOM 0 H CYS A 9 -1.038 -3.427 4.682 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.930 -3.263 4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.233 -3.197 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.016 -1.707 2.602 1.00 0.00 H new ATOM 137 N ILE A 10 -3.881 -5.551 3.034 1.00 0.00 N ATOM 138 CA ILE A 10 -3.877 -6.928 2.591 1.00 0.00 C ATOM 139 C ILE A 10 -3.558 -6.874 1.109 1.00 0.00 C ATOM 140 O ILE A 10 -4.363 -6.391 0.353 1.00 0.00 O ATOM 141 CB ILE A 10 -5.267 -7.611 2.798 1.00 0.00 C ATOM 142 CG1 ILE A 10 -5.665 -7.606 4.285 1.00 0.00 C ATOM 143 CG2 ILE A 10 -5.277 -9.039 2.237 1.00 0.00 C ATOM 144 CD1 ILE A 10 -4.708 -8.355 5.200 1.00 0.00 C ATOM 0 H ILE A 10 -4.767 -5.069 2.881 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.154 -7.511 3.161 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.006 -7.031 2.245 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.737 -6.573 4.625 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.658 -8.044 4.383 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.258 -9.486 2.397 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.060 -9.012 1.169 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.519 -9.635 2.746 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.068 -8.298 6.227 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.652 -9.399 4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.717 -7.905 5.137 1.00 0.00 H new ATOM 156 N PRO A 11 -2.384 -7.366 0.689 1.00 0.00 N ATOM 157 CA PRO A 11 -1.866 -7.200 -0.692 1.00 0.00 C ATOM 158 C PRO A 11 -2.876 -7.489 -1.816 1.00 0.00 C ATOM 159 O PRO A 11 -2.957 -6.750 -2.787 1.00 0.00 O ATOM 160 CB PRO A 11 -0.718 -8.193 -0.745 1.00 0.00 C ATOM 161 CG PRO A 11 -0.228 -8.266 0.650 1.00 0.00 C ATOM 162 CD PRO A 11 -1.445 -8.144 1.520 1.00 0.00 C ATOM 0 HA PRO A 11 -1.594 -6.160 -0.872 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.052 -9.168 -1.100 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.066 -7.858 -1.424 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.290 -9.207 0.833 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.482 -7.465 0.857 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.853 -9.121 1.779 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.220 -7.634 2.456 1.00 0.00 H new ATOM 170 N ASP A 12 -3.657 -8.525 -1.654 1.00 0.00 N ATOM 171 CA ASP A 12 -4.601 -8.942 -2.701 1.00 0.00 C ATOM 172 C ASP A 12 -5.944 -8.216 -2.628 1.00 0.00 C ATOM 173 O ASP A 12 -6.827 -8.431 -3.477 1.00 0.00 O ATOM 174 CB ASP A 12 -4.823 -10.464 -2.670 1.00 0.00 C ATOM 175 CG ASP A 12 -3.624 -11.253 -3.142 1.00 0.00 C ATOM 176 OD1 ASP A 12 -3.578 -11.639 -4.336 1.00 0.00 O ATOM 177 OD2 ASP A 12 -2.701 -11.511 -2.341 1.00 0.00 O ATOM 0 H ASP A 12 -3.671 -9.105 -0.815 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.139 -8.662 -3.648 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.071 -10.767 -1.653 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.681 -10.712 -3.295 1.00 0.00 H new ATOM 182 N ASN A 13 -6.111 -7.359 -1.642 1.00 0.00 N ATOM 183 CA ASN A 13 -7.385 -6.646 -1.431 1.00 0.00 C ATOM 184 C ASN A 13 -7.098 -5.245 -0.950 1.00 0.00 C ATOM 185 O ASN A 13 -7.960 -4.585 -0.356 1.00 0.00 O ATOM 186 CB ASN A 13 -8.237 -7.359 -0.353 1.00 0.00 C ATOM 187 CG ASN A 13 -8.632 -8.776 -0.713 1.00 0.00 C ATOM 188 OD1 ASN A 13 -7.924 -9.733 -0.398 1.00 0.00 O ATOM 189 ND2 ASN A 13 -9.752 -8.927 -1.362 1.00 0.00 N ATOM 0 H ASN A 13 -5.385 -7.128 -0.963 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.930 -6.629 -2.375 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.679 -7.376 0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -9.140 -6.776 -0.175 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.067 -9.861 -1.625 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.314 -8.111 -1.607 1.00 0.00 H new ATOM 196 N ASP A 14 -5.922 -4.770 -1.267 1.00 0.00 N ATOM 197 CA ASP A 14 -5.406 -3.535 -0.692 1.00 0.00 C ATOM 198 C ASP A 14 -6.143 -2.315 -1.164 1.00 0.00 C ATOM 199 O ASP A 14 -6.680 -2.272 -2.284 1.00 0.00 O ATOM 200 CB ASP A 14 -3.912 -3.358 -0.977 1.00 0.00 C ATOM 201 CG ASP A 14 -3.600 -2.871 -2.380 1.00 0.00 C ATOM 202 OD1 ASP A 14 -3.363 -1.675 -2.556 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.579 -3.680 -3.338 1.00 0.00 O ATOM 0 H ASP A 14 -5.289 -5.220 -1.928 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.563 -3.631 0.382 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.498 -2.651 -0.258 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.407 -4.310 -0.814 1.00 0.00 H new ATOM 208 N LYS A 15 -6.226 -1.354 -0.292 1.00 0.00 N ATOM 209 CA LYS A 15 -6.768 -0.081 -0.613 1.00 0.00 C ATOM 210 C LYS A 15 -5.706 0.955 -0.356 1.00 0.00 C ATOM 211 O LYS A 15 -5.512 1.391 0.774 1.00 0.00 O ATOM 212 CB LYS A 15 -8.032 0.253 0.191 1.00 0.00 C ATOM 213 CG LYS A 15 -9.192 -0.712 0.007 1.00 0.00 C ATOM 214 CD LYS A 15 -10.445 -0.219 0.729 1.00 0.00 C ATOM 215 CE LYS A 15 -10.251 -0.088 2.242 1.00 0.00 C ATOM 216 NZ LYS A 15 -9.972 -1.383 2.893 1.00 0.00 N ATOM 0 H LYS A 15 -5.912 -1.441 0.675 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.068 -0.092 -1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.772 0.285 1.249 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.365 1.253 -0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.405 -0.830 -1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.914 -1.695 0.387 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.736 0.749 0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.266 -0.908 0.532 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.428 0.599 2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.146 0.351 2.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.933 -1.252 3.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.726 -2.059 2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.060 -1.751 2.556 1.00 0.00 H new ATOM 230 N CYS A 16 -4.965 1.251 -1.364 1.00 0.00 N ATOM 231 CA CYS A 16 -3.953 2.258 -1.312 1.00 0.00 C ATOM 232 C CYS A 16 -4.144 3.112 -2.550 1.00 0.00 C ATOM 233 O CYS A 16 -4.747 2.642 -3.531 1.00 0.00 O ATOM 234 CB CYS A 16 -2.537 1.629 -1.293 1.00 0.00 C ATOM 235 SG CYS A 16 -2.222 0.418 0.056 1.00 0.00 S ATOM 0 H CYS A 16 -5.043 0.792 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.039 2.851 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.366 1.133 -2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.804 2.432 -1.215 1.00 0.00 H new ATOM 240 N CYS A 17 -3.687 4.331 -2.500 1.00 0.00 N ATOM 241 CA CYS A 17 -3.848 5.303 -3.575 1.00 0.00 C ATOM 242 C CYS A 17 -3.043 4.908 -4.834 1.00 0.00 C ATOM 243 O CYS A 17 -1.925 5.374 -5.045 1.00 0.00 O ATOM 244 CB CYS A 17 -3.390 6.663 -3.044 1.00 0.00 C ATOM 245 SG CYS A 17 -3.792 8.124 -4.045 1.00 0.00 S ATOM 0 H CYS A 17 -3.178 4.698 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.894 5.340 -3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.824 6.802 -2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.308 6.629 -2.916 1.00 0.00 H new ATOM 250 N ARG A 18 -3.595 4.022 -5.638 1.00 0.00 N ATOM 251 CA ARG A 18 -2.920 3.568 -6.848 1.00 0.00 C ATOM 252 C ARG A 18 -3.020 4.622 -7.947 1.00 0.00 C ATOM 253 O ARG A 18 -3.938 5.444 -7.931 1.00 0.00 O ATOM 254 CB ARG A 18 -3.443 2.201 -7.347 1.00 0.00 C ATOM 255 CG ARG A 18 -4.942 2.111 -7.577 1.00 0.00 C ATOM 256 CD ARG A 18 -5.613 1.338 -6.460 1.00 0.00 C ATOM 257 NE ARG A 18 -5.143 -0.056 -6.428 1.00 0.00 N ATOM 258 CZ ARG A 18 -4.658 -0.688 -5.358 1.00 0.00 C ATOM 259 NH1 ARG A 18 -4.435 -0.027 -4.239 1.00 0.00 N ATOM 260 NH2 ARG A 18 -4.356 -1.980 -5.423 1.00 0.00 N ATOM 0 H ARG A 18 -4.509 3.599 -5.480 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.871 3.425 -6.590 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.936 1.958 -8.281 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.159 1.438 -6.622 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.366 3.113 -7.637 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.139 1.624 -8.532 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.404 1.818 -5.504 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.694 1.358 -6.597 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.192 -0.585 -7.299 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.633 0.972 -4.189 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.064 -0.515 -3.424 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.495 -2.493 -6.294 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.985 -2.459 -4.602 1.00 0.00 H new ATOM 274 N PRO A 19 -2.078 4.641 -8.911 1.00 0.00 N ATOM 275 CA PRO A 19 -0.946 3.704 -8.991 1.00 0.00 C ATOM 276 C PRO A 19 0.320 4.261 -8.334 1.00 0.00 C ATOM 277 O PRO A 19 1.434 3.794 -8.596 1.00 0.00 O ATOM 278 CB PRO A 19 -0.751 3.583 -10.497 1.00 0.00 C ATOM 279 CG PRO A 19 -1.122 4.929 -11.042 1.00 0.00 C ATOM 280 CD PRO A 19 -2.058 5.579 -10.043 1.00 0.00 C ATOM 0 HA PRO A 19 -1.136 2.763 -8.475 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.280 3.327 -10.743 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.382 2.799 -10.916 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.233 5.542 -11.190 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.606 4.830 -12.014 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.698 6.562 -9.740 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.054 5.720 -10.462 1.00 0.00 H new ATOM 288 N ASN A 20 0.141 5.250 -7.492 1.00 0.00 N ATOM 289 CA ASN A 20 1.256 5.877 -6.799 1.00 0.00 C ATOM 290 C ASN A 20 1.638 5.081 -5.583 1.00 0.00 C ATOM 291 O ASN A 20 2.820 4.955 -5.255 1.00 0.00 O ATOM 292 CB ASN A 20 0.938 7.329 -6.387 1.00 0.00 C ATOM 293 CG ASN A 20 0.778 8.288 -7.559 1.00 0.00 C ATOM 294 OD1 ASN A 20 0.371 7.905 -8.654 1.00 0.00 O ATOM 295 ND2 ASN A 20 1.063 9.546 -7.333 1.00 0.00 N ATOM 0 H ASN A 20 -0.771 5.645 -7.265 1.00 0.00 H new ATOM 0 HA ASN A 20 2.092 5.899 -7.498 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.021 7.335 -5.799 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.735 7.694 -5.739 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.949 10.236 -8.075 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.399 9.836 -6.415 1.00 0.00 H new ATOM 302 N LEU A 21 0.643 4.550 -4.916 1.00 0.00 N ATOM 303 CA LEU A 21 0.833 3.791 -3.714 1.00 0.00 C ATOM 304 C LEU A 21 0.238 2.418 -3.895 1.00 0.00 C ATOM 305 O LEU A 21 -0.942 2.281 -4.233 1.00 0.00 O ATOM 306 CB LEU A 21 0.153 4.497 -2.529 1.00 0.00 C ATOM 307 CG LEU A 21 0.518 5.979 -2.343 1.00 0.00 C ATOM 308 CD1 LEU A 21 -0.166 6.564 -1.139 1.00 0.00 C ATOM 309 CD2 LEU A 21 2.007 6.147 -2.216 1.00 0.00 C ATOM 0 H LEU A 21 -0.333 4.636 -5.200 1.00 0.00 H new ATOM 0 HA LEU A 21 1.900 3.706 -3.508 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.927 4.420 -2.654 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.407 3.961 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 21 0.173 6.515 -3.228 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.113 7.613 -1.036 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.246 6.486 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.139 6.018 -0.246 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.244 7.203 -2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.364 5.585 -1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.493 5.775 -3.118 1.00 0.00 H new ATOM 321 N VAL A 22 1.042 1.420 -3.688 1.00 0.00 N ATOM 322 CA VAL A 22 0.620 0.040 -3.817 1.00 0.00 C ATOM 323 C VAL A 22 1.001 -0.709 -2.560 1.00 0.00 C ATOM 324 O VAL A 22 1.860 -0.254 -1.807 1.00 0.00 O ATOM 325 CB VAL A 22 1.222 -0.663 -5.066 1.00 0.00 C ATOM 326 CG1 VAL A 22 0.741 -0.001 -6.347 1.00 0.00 C ATOM 327 CG2 VAL A 22 2.741 -0.669 -5.015 1.00 0.00 C ATOM 0 H VAL A 22 2.020 1.531 -3.422 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.461 0.034 -3.953 1.00 0.00 H new ATOM 0 HB VAL A 22 0.876 -1.697 -5.059 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.176 -0.511 -7.206 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.346 -0.061 -6.402 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.047 1.045 -6.353 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.133 -1.167 -5.902 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.108 0.357 -4.983 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.073 -1.201 -4.123 1.00 0.00 H new ATOM 337 N CYS A 23 0.388 -1.815 -2.320 1.00 0.00 N ATOM 338 CA CYS A 23 0.631 -2.558 -1.106 1.00 0.00 C ATOM 339 C CYS A 23 1.954 -3.326 -1.205 1.00 0.00 C ATOM 340 O CYS A 23 2.255 -3.928 -2.229 1.00 0.00 O ATOM 341 CB CYS A 23 -0.528 -3.523 -0.861 1.00 0.00 C ATOM 342 SG CYS A 23 -0.578 -4.287 0.797 1.00 0.00 S ATOM 0 H CYS A 23 -0.295 -2.239 -2.948 1.00 0.00 H new ATOM 0 HA CYS A 23 0.703 -1.864 -0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.464 -2.988 -1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.481 -4.317 -1.606 1.00 0.00 H new ATOM 347 N SER A 24 2.772 -3.227 -0.187 1.00 0.00 N ATOM 348 CA SER A 24 3.984 -4.004 -0.090 1.00 0.00 C ATOM 349 C SER A 24 3.562 -5.415 0.277 1.00 0.00 C ATOM 350 O SER A 24 2.892 -5.602 1.275 1.00 0.00 O ATOM 351 CB SER A 24 4.903 -3.410 1.007 1.00 0.00 C ATOM 352 OG SER A 24 6.112 -4.151 1.159 1.00 0.00 O ATOM 0 H SER A 24 2.615 -2.601 0.603 1.00 0.00 H new ATOM 0 HA SER A 24 4.541 -3.996 -1.027 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.142 -2.376 0.757 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.368 -3.393 1.956 1.00 0.00 H new ATOM 0 HG SER A 24 6.784 -3.593 1.603 1.00 0.00 H new ATOM 358 N ARG A 25 3.909 -6.395 -0.524 1.00 0.00 N ATOM 359 CA ARG A 25 3.433 -7.739 -0.252 1.00 0.00 C ATOM 360 C ARG A 25 4.098 -8.360 0.977 1.00 0.00 C ATOM 361 O ARG A 25 3.454 -9.097 1.718 1.00 0.00 O ATOM 362 CB ARG A 25 3.528 -8.673 -1.466 1.00 0.00 C ATOM 363 CG ARG A 25 4.932 -9.027 -1.912 1.00 0.00 C ATOM 364 CD ARG A 25 4.880 -10.052 -3.016 1.00 0.00 C ATOM 365 NE ARG A 25 6.196 -10.560 -3.392 1.00 0.00 N ATOM 366 CZ ARG A 25 6.396 -11.683 -4.096 1.00 0.00 C ATOM 367 NH1 ARG A 25 5.356 -12.393 -4.528 1.00 0.00 N ATOM 368 NH2 ARG A 25 7.630 -12.082 -4.370 1.00 0.00 N ATOM 0 H ARG A 25 4.502 -6.298 -1.348 1.00 0.00 H new ATOM 0 HA ARG A 25 2.373 -7.625 -0.027 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.996 -9.596 -1.234 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.007 -8.207 -2.302 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.448 -8.132 -2.260 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.503 -9.417 -1.069 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.253 -10.885 -2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.405 -9.610 -3.892 1.00 0.00 H new ATOM 0 HE ARG A 25 7.015 -10.027 -3.101 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.406 -12.083 -4.323 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.509 -13.247 -5.064 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.427 -11.535 -4.045 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.783 -12.937 -4.906 1.00 0.00 H new ATOM 382 N LEU A 26 5.363 -8.051 1.208 1.00 0.00 N ATOM 383 CA LEU A 26 6.070 -8.621 2.346 1.00 0.00 C ATOM 384 C LEU A 26 5.734 -7.885 3.632 1.00 0.00 C ATOM 385 O LEU A 26 5.388 -8.498 4.636 1.00 0.00 O ATOM 386 CB LEU A 26 7.584 -8.596 2.121 1.00 0.00 C ATOM 387 CG LEU A 26 8.451 -9.164 3.251 1.00 0.00 C ATOM 388 CD1 LEU A 26 8.199 -10.651 3.445 1.00 0.00 C ATOM 389 CD2 LEU A 26 9.918 -8.896 2.982 1.00 0.00 C ATOM 0 H LEU A 26 5.917 -7.417 0.632 1.00 0.00 H new ATOM 0 HA LEU A 26 5.742 -9.656 2.441 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.803 -9.152 1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.886 -7.564 1.945 1.00 0.00 H new ATOM 0 HG LEU A 26 8.173 -8.658 4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.828 -11.024 4.253 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.151 -10.813 3.697 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.437 -11.184 2.524 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.518 -9.306 3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.208 -9.368 2.043 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.085 -7.821 2.915 1.00 0.00 H new ATOM 401 N HIS A 27 5.800 -6.577 3.586 1.00 0.00 N ATOM 402 CA HIS A 27 5.634 -5.760 4.790 1.00 0.00 C ATOM 403 C HIS A 27 4.169 -5.435 5.068 1.00 0.00 C ATOM 404 O HIS A 27 3.797 -5.088 6.198 1.00 0.00 O ATOM 405 CB HIS A 27 6.453 -4.479 4.661 1.00 0.00 C ATOM 406 CG HIS A 27 7.936 -4.702 4.533 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.815 -4.682 5.596 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.690 -4.931 3.431 1.00 0.00 C ATOM 409 CE1 HIS A 27 10.047 -4.890 5.125 1.00 0.00 C ATOM 410 NE2 HIS A 27 10.026 -5.049 3.808 1.00 0.00 N ATOM 0 H HIS A 27 5.967 -6.044 2.733 1.00 0.00 H new ATOM 0 HA HIS A 27 5.997 -6.339 5.639 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.104 -3.925 3.790 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.266 -3.852 5.533 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.315 -5.010 2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.939 -4.924 5.733 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.824 -5.222 3.197 1.00 0.00 H new ATOM 418 N ARG A 28 3.362 -5.576 4.041 1.00 0.00 N ATOM 419 CA ARG A 28 1.931 -5.305 4.058 1.00 0.00 C ATOM 420 C ARG A 28 1.571 -3.906 4.497 1.00 0.00 C ATOM 421 O ARG A 28 0.937 -3.709 5.528 1.00 0.00 O ATOM 422 CB ARG A 28 1.072 -6.373 4.762 1.00 0.00 C ATOM 423 CG ARG A 28 1.109 -7.741 4.102 1.00 0.00 C ATOM 424 CD ARG A 28 2.187 -8.625 4.683 1.00 0.00 C ATOM 425 NE ARG A 28 1.845 -9.063 6.038 1.00 0.00 N ATOM 426 CZ ARG A 28 2.647 -9.759 6.843 1.00 0.00 C ATOM 427 NH1 ARG A 28 3.930 -9.922 6.538 1.00 0.00 N ATOM 428 NH2 ARG A 28 2.172 -10.241 7.981 1.00 0.00 N ATOM 0 H ARG A 28 3.692 -5.896 3.130 1.00 0.00 H new ATOM 0 HA ARG A 28 1.664 -5.373 3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.409 -6.471 5.794 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.039 -6.027 4.796 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.140 -8.226 4.221 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.277 -7.622 3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.330 -9.495 4.043 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.133 -8.084 4.702 1.00 0.00 H new ATOM 0 HE ARG A 28 0.921 -8.816 6.393 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.307 -9.513 5.683 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.538 -10.456 7.159 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.198 -10.079 8.237 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.780 -10.775 8.602 1.00 0.00 H new ATOM 442 N TRP A 29 2.020 -2.945 3.734 1.00 0.00 N ATOM 443 CA TRP A 29 1.673 -1.564 3.942 1.00 0.00 C ATOM 444 C TRP A 29 1.682 -0.843 2.614 1.00 0.00 C ATOM 445 O TRP A 29 2.292 -1.333 1.653 1.00 0.00 O ATOM 446 CB TRP A 29 2.579 -0.849 4.979 1.00 0.00 C ATOM 447 CG TRP A 29 4.048 -0.717 4.644 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.612 -0.119 3.550 1.00 0.00 C ATOM 449 CD2 TRP A 29 5.140 -1.119 5.468 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.975 -0.171 3.633 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.327 -0.768 4.797 1.00 0.00 C ATOM 452 CE3 TRP A 29 5.228 -1.755 6.700 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.581 -1.026 5.323 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.477 -2.010 7.221 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.636 -1.644 6.535 1.00 0.00 C ATOM 0 H TRP A 29 2.644 -3.101 2.942 1.00 0.00 H new ATOM 0 HA TRP A 29 0.671 -1.538 4.370 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.179 0.152 5.143 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.496 -1.384 5.925 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.059 0.330 2.738 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.624 0.183 2.930 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.337 -2.043 7.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.480 -0.748 4.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.561 -2.502 8.178 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.599 -1.856 6.976 1.00 0.00 H new ATOM 466 N CYS A 30 1.025 0.284 2.547 1.00 0.00 N ATOM 467 CA CYS A 30 0.983 1.070 1.328 1.00 0.00 C ATOM 468 C CYS A 30 2.339 1.725 1.095 1.00 0.00 C ATOM 469 O CYS A 30 2.726 2.661 1.808 1.00 0.00 O ATOM 470 CB CYS A 30 -0.098 2.152 1.430 1.00 0.00 C ATOM 471 SG CYS A 30 -1.800 1.541 1.703 1.00 0.00 S ATOM 0 H CYS A 30 0.505 0.687 3.326 1.00 0.00 H new ATOM 0 HA CYS A 30 0.746 0.411 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.163 2.826 2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.085 2.742 0.513 1.00 0.00 H new ATOM 476 N LYS A 31 3.063 1.206 0.121 1.00 0.00 N ATOM 477 CA LYS A 31 4.386 1.671 -0.193 1.00 0.00 C ATOM 478 C LYS A 31 4.327 2.630 -1.366 1.00 0.00 C ATOM 479 O LYS A 31 3.393 2.575 -2.188 1.00 0.00 O ATOM 480 CB LYS A 31 5.346 0.499 -0.512 1.00 0.00 C ATOM 481 CG LYS A 31 5.024 -0.299 -1.780 1.00 0.00 C ATOM 482 CD LYS A 31 6.134 -1.295 -2.089 1.00 0.00 C ATOM 483 CE LYS A 31 5.953 -1.972 -3.451 1.00 0.00 C ATOM 484 NZ LYS A 31 4.848 -2.970 -3.499 1.00 0.00 N ATOM 0 H LYS A 31 2.740 0.444 -0.475 1.00 0.00 H new ATOM 0 HA LYS A 31 4.777 2.187 0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.357 0.896 -0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.347 -0.186 0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.080 -0.828 -1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.896 0.382 -2.621 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.095 -0.781 -2.067 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.162 -2.056 -1.309 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.767 -1.205 -4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.885 -2.466 -3.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.375 -2.920 -4.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.236 -3.925 -3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.160 -2.763 -2.747 1.00 0.00 H new ATOM 498 N TYR A 32 5.312 3.476 -1.448 1.00 0.00 N ATOM 499 CA TYR A 32 5.387 4.484 -2.474 1.00 0.00 C ATOM 500 C TYR A 32 6.084 3.932 -3.712 1.00 0.00 C ATOM 501 O TYR A 32 7.125 3.258 -3.613 1.00 0.00 O ATOM 502 CB TYR A 32 6.110 5.740 -1.932 1.00 0.00 C ATOM 503 CG TYR A 32 5.336 6.478 -0.834 1.00 0.00 C ATOM 504 CD1 TYR A 32 5.189 5.941 0.440 1.00 0.00 C ATOM 505 CD2 TYR A 32 4.739 7.704 -1.086 1.00 0.00 C ATOM 506 CE1 TYR A 32 4.467 6.599 1.416 1.00 0.00 C ATOM 507 CE2 TYR A 32 4.022 8.368 -0.112 1.00 0.00 C ATOM 508 CZ TYR A 32 3.886 7.812 1.134 1.00 0.00 C ATOM 509 OH TYR A 32 3.153 8.465 2.094 1.00 0.00 O ATOM 0 H TYR A 32 6.098 3.488 -0.798 1.00 0.00 H new ATOM 0 HA TYR A 32 4.377 4.774 -2.764 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.084 5.446 -1.541 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.292 6.427 -2.758 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.648 4.991 0.671 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.837 8.148 -2.065 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.359 6.162 2.398 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.569 9.324 -0.331 1.00 0.00 H new ATOM 0 HH TYR A 32 2.814 9.309 1.729 1.00 0.00 H new ATOM 519 N VAL A 33 5.479 4.144 -4.857 1.00 0.00 N ATOM 520 CA VAL A 33 6.055 3.716 -6.126 1.00 0.00 C ATOM 521 C VAL A 33 6.857 4.864 -6.732 1.00 0.00 C ATOM 522 O VAL A 33 7.838 4.656 -7.459 1.00 0.00 O ATOM 523 CB VAL A 33 4.952 3.259 -7.131 1.00 0.00 C ATOM 524 CG1 VAL A 33 5.555 2.737 -8.423 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.068 2.200 -6.510 1.00 0.00 C ATOM 0 H VAL A 33 4.578 4.615 -4.944 1.00 0.00 H new ATOM 0 HA VAL A 33 6.707 2.864 -5.933 1.00 0.00 H new ATOM 0 HB VAL A 33 4.347 4.134 -7.368 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.757 2.428 -9.098 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.144 3.524 -8.894 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.197 1.884 -8.206 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.306 1.896 -7.227 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.673 1.336 -6.235 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.587 2.604 -5.619 1.00 0.00 H new ATOM 535 N PHE A 34 6.455 6.061 -6.422 1.00 0.00 N ATOM 536 CA PHE A 34 7.107 7.237 -6.920 1.00 0.00 C ATOM 537 C PHE A 34 7.829 7.903 -5.773 1.00 0.00 C ATOM 538 O PHE A 34 9.068 7.861 -5.732 1.00 0.00 O ATOM 539 CB PHE A 34 6.100 8.204 -7.572 1.00 0.00 C ATOM 540 CG PHE A 34 5.360 7.637 -8.761 1.00 0.00 C ATOM 541 CD1 PHE A 34 4.231 6.865 -8.585 1.00 0.00 C ATOM 542 CD2 PHE A 34 5.793 7.890 -10.049 1.00 0.00 C ATOM 543 CE1 PHE A 34 3.546 6.347 -9.667 1.00 0.00 C ATOM 544 CE2 PHE A 34 5.116 7.377 -11.137 1.00 0.00 C ATOM 545 CZ PHE A 34 3.990 6.605 -10.945 1.00 0.00 C ATOM 546 OXT PHE A 34 7.154 8.403 -4.851 1.00 0.00 O ATOM 0 H PHE A 34 5.660 6.251 -5.812 1.00 0.00 H new ATOM 0 HA PHE A 34 7.821 6.956 -7.694 1.00 0.00 H new ATOM 0 HB2 PHE A 34 5.372 8.510 -6.821 1.00 0.00 H new ATOM 0 HB3 PHE A 34 6.631 9.103 -7.886 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.877 6.662 -7.585 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.672 8.497 -10.206 1.00 0.00 H new ATOM 0 HE1 PHE A 34 2.665 5.742 -9.511 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.468 7.580 -12.138 1.00 0.00 H new ATOM 0 HZ PHE A 34 3.457 6.204 -11.795 1.00 0.00 H new TER 556 PHE A 34