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 100:sc= -0.452 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.16 K(o=-1.6,f=1.5) USER MOD Single : A 1 ASP N :NH3+ 149:sc= 0.0603 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -1.59! C(o=-1.6!,f=-3.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc=-0.000641 X(o=-0.00064,f=-0.24) USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.145) USER MOD Single : A 32 TYR OH : rot 180:sc= 0.19 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.406 10.986 2.560 1.00 0.00 N ATOM 2 CA ASP A 1 -8.403 10.075 3.104 1.00 0.00 C ATOM 3 C ASP A 1 -7.804 9.276 1.969 1.00 0.00 C ATOM 4 O ASP A 1 -8.506 8.917 1.019 1.00 0.00 O ATOM 5 CB ASP A 1 -9.013 9.138 4.163 1.00 0.00 C ATOM 6 CG ASP A 1 -7.975 8.271 4.857 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.417 8.703 5.888 1.00 0.00 O ATOM 8 OD2 ASP A 1 -7.701 7.141 4.400 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.155 11.139 3.265 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.959 11.895 2.326 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.820 10.573 1.700 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.625 10.657 3.598 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.538 9.735 4.909 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.755 8.497 3.688 1.00 0.00 H new ATOM 15 N CYS A 2 -6.531 9.046 2.035 1.00 0.00 N ATOM 16 CA CYS A 2 -5.831 8.298 1.041 1.00 0.00 C ATOM 17 C CYS A 2 -4.911 7.342 1.753 1.00 0.00 C ATOM 18 O CYS A 2 -4.127 7.756 2.628 1.00 0.00 O ATOM 19 CB CYS A 2 -5.032 9.247 0.128 1.00 0.00 C ATOM 20 SG CYS A 2 -4.094 8.450 -1.224 1.00 0.00 S ATOM 0 H CYS A 2 -5.939 9.379 2.796 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.529 7.746 0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.724 9.966 -0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.333 9.812 0.745 1.00 0.00 H new ATOM 25 N LEU A 3 -5.049 6.076 1.459 1.00 0.00 N ATOM 26 CA LEU A 3 -4.204 5.074 2.046 1.00 0.00 C ATOM 27 C LEU A 3 -2.818 5.204 1.480 1.00 0.00 C ATOM 28 O LEU A 3 -2.610 5.130 0.271 1.00 0.00 O ATOM 29 CB LEU A 3 -4.758 3.679 1.829 1.00 0.00 C ATOM 30 CG LEU A 3 -6.114 3.379 2.494 1.00 0.00 C ATOM 31 CD1 LEU A 3 -6.638 2.027 2.061 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.981 3.412 4.009 1.00 0.00 C ATOM 0 H LEU A 3 -5.747 5.713 0.809 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.168 5.231 3.124 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.857 3.512 0.756 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.028 2.958 2.198 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.820 4.147 2.179 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.597 1.837 2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.768 2.017 0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.927 1.252 2.348 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.948 3.198 4.464 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.257 2.662 4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.643 4.399 4.323 1.00 0.00 H new ATOM 44 N GLY A 4 -1.918 5.421 2.367 1.00 0.00 N ATOM 45 CA GLY A 4 -0.540 5.670 2.080 1.00 0.00 C ATOM 46 C GLY A 4 0.195 5.697 3.384 1.00 0.00 C ATOM 47 O GLY A 4 -0.217 5.006 4.307 1.00 0.00 O ATOM 0 H GLY A 4 -2.126 5.432 3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.138 4.893 1.429 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.423 6.618 1.555 1.00 0.00 H new ATOM 51 N ALA A 5 1.271 6.469 3.465 1.00 0.00 N ATOM 52 CA ALA A 5 2.043 6.709 4.714 1.00 0.00 C ATOM 53 C ALA A 5 2.446 5.437 5.473 1.00 0.00 C ATOM 54 O ALA A 5 2.653 5.474 6.700 1.00 0.00 O ATOM 55 CB ALA A 5 1.287 7.661 5.625 1.00 0.00 C ATOM 0 H ALA A 5 1.653 6.963 2.658 1.00 0.00 H new ATOM 0 HA ALA A 5 2.982 7.162 4.397 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.863 7.828 6.535 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.135 8.611 5.113 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.320 7.228 5.882 1.00 0.00 H new ATOM 61 N PHE A 6 2.604 4.339 4.740 1.00 0.00 N ATOM 62 CA PHE A 6 3.007 3.035 5.288 1.00 0.00 C ATOM 63 C PHE A 6 1.956 2.478 6.248 1.00 0.00 C ATOM 64 O PHE A 6 2.261 1.658 7.111 1.00 0.00 O ATOM 65 CB PHE A 6 4.394 3.116 5.959 1.00 0.00 C ATOM 66 CG PHE A 6 5.503 3.540 5.028 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.802 4.882 4.842 1.00 0.00 C ATOM 68 CD2 PHE A 6 6.245 2.595 4.346 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.817 5.268 3.992 1.00 0.00 C ATOM 70 CE2 PHE A 6 7.262 2.976 3.494 1.00 0.00 C ATOM 71 CZ PHE A 6 7.548 4.314 3.316 1.00 0.00 C ATOM 0 H PHE A 6 2.455 4.323 3.731 1.00 0.00 H new ATOM 0 HA PHE A 6 3.083 2.339 4.452 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.343 3.819 6.791 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.640 2.141 6.380 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.233 5.633 5.369 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.027 1.546 4.481 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.039 6.316 3.856 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.834 2.227 2.967 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.343 4.613 2.649 1.00 0.00 H new ATOM 81 N ARG A 7 0.714 2.903 6.064 1.00 0.00 N ATOM 82 CA ARG A 7 -0.393 2.427 6.884 1.00 0.00 C ATOM 83 C ARG A 7 -0.782 1.024 6.441 1.00 0.00 C ATOM 84 O ARG A 7 -0.542 0.648 5.276 1.00 0.00 O ATOM 85 CB ARG A 7 -1.614 3.359 6.759 1.00 0.00 C ATOM 86 CG ARG A 7 -1.369 4.810 7.180 1.00 0.00 C ATOM 87 CD ARG A 7 -1.021 4.932 8.650 1.00 0.00 C ATOM 88 NE ARG A 7 -2.116 4.476 9.509 1.00 0.00 N ATOM 89 CZ ARG A 7 -2.114 4.511 10.841 1.00 0.00 C ATOM 90 NH1 ARG A 7 -1.062 4.972 11.498 1.00 0.00 N ATOM 91 NH2 ARG A 7 -3.170 4.079 11.503 1.00 0.00 N ATOM 0 H ARG A 7 0.446 3.580 5.350 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.072 2.417 7.926 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.954 3.350 5.723 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.425 2.953 7.364 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.559 5.228 6.581 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.259 5.402 6.969 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.126 4.347 8.861 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.785 5.970 8.883 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.947 4.102 9.051 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.245 5.304 10.985 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.068 4.996 12.518 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.979 3.722 10.995 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.177 4.102 12.523 1.00 0.00 H new ATOM 105 N LYS A 8 -1.350 0.255 7.363 1.00 0.00 N ATOM 106 CA LYS A 8 -1.806 -1.098 7.080 1.00 0.00 C ATOM 107 C LYS A 8 -2.920 -1.104 6.057 1.00 0.00 C ATOM 108 O LYS A 8 -3.824 -0.262 6.091 1.00 0.00 O ATOM 109 CB LYS A 8 -2.286 -1.815 8.344 1.00 0.00 C ATOM 110 CG LYS A 8 -1.192 -2.160 9.339 1.00 0.00 C ATOM 111 CD LYS A 8 -1.742 -2.898 10.566 1.00 0.00 C ATOM 112 CE LYS A 8 -2.507 -4.193 10.217 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.686 -5.186 9.489 1.00 0.00 N ATOM 0 H LYS A 8 -1.507 0.553 8.326 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.945 -1.632 6.678 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.025 -1.187 8.842 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.794 -2.734 8.052 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.440 -2.780 8.850 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.692 -1.246 9.660 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.915 -3.143 11.233 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.406 -2.230 11.114 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.879 -4.645 11.137 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.377 -3.939 9.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.260 -6.029 9.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.352 -4.772 8.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.869 -5.456 10.073 1.00 0.00 H new ATOM 127 N CYS A 9 -2.847 -2.038 5.169 1.00 0.00 N ATOM 128 CA CYS A 9 -3.816 -2.212 4.128 1.00 0.00 C ATOM 129 C CYS A 9 -3.857 -3.677 3.745 1.00 0.00 C ATOM 130 O CYS A 9 -3.050 -4.471 4.257 1.00 0.00 O ATOM 131 CB CYS A 9 -3.420 -1.340 2.939 1.00 0.00 C ATOM 132 SG CYS A 9 -1.647 -1.438 2.539 1.00 0.00 S ATOM 0 H CYS A 9 -2.092 -2.723 5.143 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.809 -1.912 4.462 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.000 -1.641 2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.681 -0.304 3.153 1.00 0.00 H new ATOM 137 N ILE A 10 -4.806 -4.057 2.906 1.00 0.00 N ATOM 138 CA ILE A 10 -4.897 -5.421 2.437 1.00 0.00 C ATOM 139 C ILE A 10 -3.822 -5.623 1.353 1.00 0.00 C ATOM 140 O ILE A 10 -3.854 -4.956 0.334 1.00 0.00 O ATOM 141 CB ILE A 10 -6.309 -5.723 1.854 1.00 0.00 C ATOM 142 CG1 ILE A 10 -7.393 -5.390 2.894 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.408 -7.193 1.443 1.00 0.00 C ATOM 144 CD1 ILE A 10 -8.814 -5.595 2.402 1.00 0.00 C ATOM 0 H ILE A 10 -5.525 -3.434 2.537 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.736 -6.105 3.270 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.464 -5.102 0.972 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.234 -6.008 3.778 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.275 -4.352 3.205 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.400 -7.391 1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.656 -7.410 0.685 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.239 -7.826 2.314 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.515 -5.338 3.196 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.995 -4.957 1.537 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.954 -6.638 2.119 1.00 0.00 H new ATOM 156 N PRO A 11 -2.838 -6.506 1.589 1.00 0.00 N ATOM 157 CA PRO A 11 -1.710 -6.698 0.677 1.00 0.00 C ATOM 158 C PRO A 11 -2.031 -7.508 -0.589 1.00 0.00 C ATOM 159 O PRO A 11 -1.553 -7.187 -1.676 1.00 0.00 O ATOM 160 CB PRO A 11 -0.683 -7.459 1.527 1.00 0.00 C ATOM 161 CG PRO A 11 -1.241 -7.515 2.905 1.00 0.00 C ATOM 162 CD PRO A 11 -2.707 -7.347 2.775 1.00 0.00 C ATOM 0 HA PRO A 11 -1.374 -5.734 0.295 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.519 -8.462 1.133 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.282 -6.951 1.518 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.001 -8.465 3.382 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.815 -6.729 3.528 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.213 -8.304 2.649 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.138 -6.872 3.656 1.00 0.00 H new ATOM 170 N ASP A 12 -2.833 -8.560 -0.464 1.00 0.00 N ATOM 171 CA ASP A 12 -3.092 -9.434 -1.623 1.00 0.00 C ATOM 172 C ASP A 12 -4.214 -8.880 -2.489 1.00 0.00 C ATOM 173 O ASP A 12 -4.442 -9.313 -3.625 1.00 0.00 O ATOM 174 CB ASP A 12 -3.384 -10.864 -1.181 1.00 0.00 C ATOM 175 CG ASP A 12 -3.450 -11.825 -2.340 1.00 0.00 C ATOM 176 OD1 ASP A 12 -2.407 -12.044 -2.998 1.00 0.00 O ATOM 177 OD2 ASP A 12 -4.526 -12.407 -2.593 1.00 0.00 O ATOM 0 H ASP A 12 -3.307 -8.831 0.398 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.188 -9.457 -2.231 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.611 -11.191 -0.486 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.330 -10.887 -0.640 1.00 0.00 H new ATOM 182 N ASN A 13 -4.885 -7.918 -1.950 1.00 0.00 N ATOM 183 CA ASN A 13 -5.894 -7.165 -2.643 1.00 0.00 C ATOM 184 C ASN A 13 -5.645 -5.751 -2.240 1.00 0.00 C ATOM 185 O ASN A 13 -6.253 -5.238 -1.302 1.00 0.00 O ATOM 186 CB ASN A 13 -7.314 -7.613 -2.263 1.00 0.00 C ATOM 187 CG ASN A 13 -8.399 -6.933 -3.088 1.00 0.00 C ATOM 188 OD1 ASN A 13 -8.922 -5.886 -2.721 1.00 0.00 O ATOM 189 ND2 ASN A 13 -8.743 -7.519 -4.204 1.00 0.00 N ATOM 0 H ASN A 13 -4.747 -7.619 -0.985 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.835 -7.308 -3.722 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.393 -8.693 -2.390 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.484 -7.403 -1.207 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.464 -7.106 -4.796 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.290 -8.389 -4.484 1.00 0.00 H new ATOM 196 N ASP A 14 -4.656 -5.181 -2.883 1.00 0.00 N ATOM 197 CA ASP A 14 -4.092 -3.903 -2.507 1.00 0.00 C ATOM 198 C ASP A 14 -5.092 -2.785 -2.444 1.00 0.00 C ATOM 199 O ASP A 14 -5.734 -2.413 -3.429 1.00 0.00 O ATOM 200 CB ASP A 14 -2.870 -3.530 -3.362 1.00 0.00 C ATOM 201 CG ASP A 14 -3.164 -3.426 -4.827 1.00 0.00 C ATOM 202 OD1 ASP A 14 -3.359 -4.479 -5.484 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.145 -2.301 -5.380 1.00 0.00 O ATOM 0 H ASP A 14 -4.210 -5.599 -3.699 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.746 -4.041 -1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.471 -2.577 -3.013 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.091 -4.277 -3.210 1.00 0.00 H new ATOM 208 N LYS A 15 -5.235 -2.284 -1.264 1.00 0.00 N ATOM 209 CA LYS A 15 -6.073 -1.171 -0.985 1.00 0.00 C ATOM 210 C LYS A 15 -5.178 -0.012 -0.716 1.00 0.00 C ATOM 211 O LYS A 15 -4.621 0.108 0.363 1.00 0.00 O ATOM 212 CB LYS A 15 -6.968 -1.437 0.233 1.00 0.00 C ATOM 213 CG LYS A 15 -7.969 -2.563 0.053 1.00 0.00 C ATOM 214 CD LYS A 15 -8.985 -2.241 -1.029 1.00 0.00 C ATOM 215 CE LYS A 15 -10.005 -3.350 -1.155 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.054 -3.036 -2.147 1.00 0.00 N ATOM 0 H LYS A 15 -4.756 -2.651 -0.442 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.733 -0.977 -1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.334 -1.667 1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.510 -0.523 0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.442 -3.482 -0.204 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.486 -2.745 0.995 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.488 -1.303 -0.794 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.475 -2.099 -1.982 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.501 -4.273 -1.442 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.467 -3.528 -0.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.730 -3.825 -2.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.554 -2.170 -1.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.618 -2.892 -3.080 1.00 0.00 H new ATOM 230 N CYS A 16 -4.956 0.765 -1.716 1.00 0.00 N ATOM 231 CA CYS A 16 -4.139 1.886 -1.638 1.00 0.00 C ATOM 232 C CYS A 16 -4.642 2.765 -2.745 1.00 0.00 C ATOM 233 O CYS A 16 -5.337 2.241 -3.636 1.00 0.00 O ATOM 234 CB CYS A 16 -2.713 1.445 -1.895 1.00 0.00 C ATOM 235 SG CYS A 16 -1.493 2.401 -1.005 1.00 0.00 S ATOM 0 H CYS A 16 -5.362 0.617 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.157 2.397 -0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.611 0.396 -1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.508 1.515 -2.963 1.00 0.00 H new ATOM 240 N CYS A 17 -4.351 4.056 -2.723 1.00 0.00 N ATOM 241 CA CYS A 17 -4.869 4.950 -3.760 1.00 0.00 C ATOM 242 C CYS A 17 -4.508 4.498 -5.190 1.00 0.00 C ATOM 243 O CYS A 17 -5.342 4.619 -6.087 1.00 0.00 O ATOM 244 CB CYS A 17 -4.539 6.408 -3.466 1.00 0.00 C ATOM 245 SG CYS A 17 -5.314 6.990 -1.908 1.00 0.00 S ATOM 0 H CYS A 17 -3.771 4.507 -2.016 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.956 4.878 -3.725 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.458 6.528 -3.400 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.879 7.030 -4.294 1.00 0.00 H new ATOM 250 N ARG A 18 -3.286 3.940 -5.370 1.00 0.00 N ATOM 251 CA ARG A 18 -2.847 3.252 -6.620 1.00 0.00 C ATOM 252 C ARG A 18 -2.800 4.184 -7.883 1.00 0.00 C ATOM 253 O ARG A 18 -3.631 5.071 -8.052 1.00 0.00 O ATOM 254 CB ARG A 18 -3.732 1.982 -6.828 1.00 0.00 C ATOM 255 CG ARG A 18 -3.377 1.076 -8.003 1.00 0.00 C ATOM 256 CD ARG A 18 -4.237 -0.178 -7.993 1.00 0.00 C ATOM 257 NE ARG A 18 -3.933 -1.078 -9.119 1.00 0.00 N ATOM 258 CZ ARG A 18 -3.860 -2.418 -9.035 1.00 0.00 C ATOM 259 NH1 ARG A 18 -3.822 -3.014 -7.865 1.00 0.00 N ATOM 260 NH2 ARG A 18 -3.741 -3.148 -10.131 1.00 0.00 N ATOM 0 H ARG A 18 -2.566 3.952 -4.647 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.807 2.950 -6.495 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.690 1.386 -5.916 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.766 2.306 -6.950 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.521 1.614 -8.940 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.324 0.801 -7.951 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.086 -0.711 -7.054 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.289 0.106 -8.032 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.765 -0.653 -10.031 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.848 -2.460 -7.009 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.767 -4.031 -7.812 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.704 -2.695 -11.044 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.686 -4.164 -10.063 1.00 0.00 H new ATOM 274 N PRO A 19 -1.807 4.015 -8.778 1.00 0.00 N ATOM 275 CA PRO A 19 -0.739 3.032 -8.651 1.00 0.00 C ATOM 276 C PRO A 19 0.554 3.617 -8.095 1.00 0.00 C ATOM 277 O PRO A 19 1.573 2.942 -8.058 1.00 0.00 O ATOM 278 CB PRO A 19 -0.540 2.595 -10.096 1.00 0.00 C ATOM 279 CG PRO A 19 -0.850 3.814 -10.914 1.00 0.00 C ATOM 280 CD PRO A 19 -1.688 4.743 -10.052 1.00 0.00 C ATOM 0 HA PRO A 19 -0.994 2.233 -7.955 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.480 2.253 -10.268 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.202 1.768 -10.353 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.069 4.308 -11.228 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.391 3.540 -11.820 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.205 5.711 -9.918 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.664 4.933 -10.498 1.00 0.00 H new ATOM 288 N ASN A 20 0.509 4.859 -7.660 1.00 0.00 N ATOM 289 CA ASN A 20 1.701 5.492 -7.111 1.00 0.00 C ATOM 290 C ASN A 20 1.830 5.088 -5.665 1.00 0.00 C ATOM 291 O ASN A 20 2.920 5.098 -5.079 1.00 0.00 O ATOM 292 CB ASN A 20 1.657 7.017 -7.263 1.00 0.00 C ATOM 293 CG ASN A 20 1.427 7.451 -8.702 1.00 0.00 C ATOM 294 OD1 ASN A 20 0.280 7.642 -9.122 1.00 0.00 O ATOM 295 ND2 ASN A 20 2.477 7.603 -9.468 1.00 0.00 N ATOM 0 H ASN A 20 -0.324 5.447 -7.673 1.00 0.00 H new ATOM 0 HA ASN A 20 2.576 5.156 -7.667 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.863 7.419 -6.634 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.594 7.442 -6.904 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.362 7.887 -10.441 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.411 7.438 -9.092 1.00 0.00 H new ATOM 302 N LEU A 21 0.702 4.742 -5.087 1.00 0.00 N ATOM 303 CA LEU A 21 0.664 4.168 -3.779 1.00 0.00 C ATOM 304 C LEU A 21 0.288 2.740 -3.931 1.00 0.00 C ATOM 305 O LEU A 21 -0.788 2.425 -4.463 1.00 0.00 O ATOM 306 CB LEU A 21 -0.337 4.883 -2.869 1.00 0.00 C ATOM 307 CG LEU A 21 -0.087 6.383 -2.703 1.00 0.00 C ATOM 308 CD1 LEU A 21 -1.044 6.995 -1.719 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.335 6.621 -2.258 1.00 0.00 C ATOM 0 H LEU A 21 -0.214 4.855 -5.521 1.00 0.00 H new ATOM 0 HA LEU A 21 1.642 4.271 -3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.340 4.737 -3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.314 4.413 -1.886 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.250 6.860 -3.669 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.838 8.061 -1.626 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.066 6.852 -2.069 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.923 6.516 -0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.506 7.691 -2.142 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.507 6.121 -1.305 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.022 6.223 -3.005 1.00 0.00 H new ATOM 321 N VAL A 22 1.148 1.878 -3.508 1.00 0.00 N ATOM 322 CA VAL A 22 0.912 0.477 -3.636 1.00 0.00 C ATOM 323 C VAL A 22 0.999 -0.192 -2.291 1.00 0.00 C ATOM 324 O VAL A 22 1.898 0.096 -1.491 1.00 0.00 O ATOM 325 CB VAL A 22 1.880 -0.212 -4.653 1.00 0.00 C ATOM 326 CG1 VAL A 22 1.631 0.288 -6.066 1.00 0.00 C ATOM 327 CG2 VAL A 22 3.338 0.013 -4.273 1.00 0.00 C ATOM 0 H VAL A 22 2.034 2.122 -3.064 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.096 0.361 -4.035 1.00 0.00 H new ATOM 0 HB VAL A 22 1.677 -1.282 -4.618 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.317 -0.207 -6.753 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.604 0.065 -6.355 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.793 1.365 -6.105 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.984 -0.479 -5.000 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.551 1.082 -4.263 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.524 -0.403 -3.283 1.00 0.00 H new ATOM 337 N CYS A 23 0.060 -1.033 -2.016 1.00 0.00 N ATOM 338 CA CYS A 23 0.077 -1.772 -0.793 1.00 0.00 C ATOM 339 C CYS A 23 0.907 -2.992 -1.052 1.00 0.00 C ATOM 340 O CYS A 23 0.520 -3.843 -1.856 1.00 0.00 O ATOM 341 CB CYS A 23 -1.347 -2.152 -0.369 1.00 0.00 C ATOM 342 SG CYS A 23 -1.464 -2.977 1.244 1.00 0.00 S ATOM 0 H CYS A 23 -0.735 -1.229 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 23 0.496 -1.182 0.022 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.957 -1.249 -0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.775 -2.806 -1.128 1.00 0.00 H new ATOM 347 N SER A 24 2.080 -3.046 -0.461 1.00 0.00 N ATOM 348 CA SER A 24 2.968 -4.143 -0.696 1.00 0.00 C ATOM 349 C SER A 24 2.407 -5.437 -0.128 1.00 0.00 C ATOM 350 O SER A 24 1.958 -5.488 1.005 1.00 0.00 O ATOM 351 CB SER A 24 4.332 -3.847 -0.095 1.00 0.00 C ATOM 352 OG SER A 24 5.229 -4.942 -0.255 1.00 0.00 O ATOM 0 H SER A 24 2.433 -2.339 0.184 1.00 0.00 H new ATOM 0 HA SER A 24 3.074 -4.270 -1.773 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.753 -2.960 -0.568 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.221 -3.620 0.965 1.00 0.00 H new ATOM 0 HG SER A 24 5.825 -4.769 -1.013 1.00 0.00 H new ATOM 358 N ARG A 25 2.448 -6.463 -0.943 1.00 0.00 N ATOM 359 CA ARG A 25 1.977 -7.773 -0.626 1.00 0.00 C ATOM 360 C ARG A 25 2.753 -8.373 0.563 1.00 0.00 C ATOM 361 O ARG A 25 2.172 -8.986 1.462 1.00 0.00 O ATOM 362 CB ARG A 25 2.166 -8.623 -1.861 1.00 0.00 C ATOM 363 CG ARG A 25 1.782 -10.050 -1.692 1.00 0.00 C ATOM 364 CD ARG A 25 2.199 -10.859 -2.899 1.00 0.00 C ATOM 365 NE ARG A 25 3.638 -10.702 -3.183 1.00 0.00 N ATOM 366 CZ ARG A 25 4.544 -11.688 -3.231 1.00 0.00 C ATOM 367 NH1 ARG A 25 4.198 -12.939 -2.963 1.00 0.00 N ATOM 368 NH2 ARG A 25 5.803 -11.407 -3.534 1.00 0.00 N ATOM 0 H ARG A 25 2.830 -6.395 -1.886 1.00 0.00 H new ATOM 0 HA ARG A 25 0.928 -7.736 -0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.579 -8.196 -2.674 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.212 -8.575 -2.163 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.252 -10.455 -0.796 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.704 -10.128 -1.550 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.973 -11.912 -2.729 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.619 -10.545 -3.767 1.00 0.00 H new ATOM 0 HE ARG A 25 3.974 -9.755 -3.359 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.233 -13.160 -2.717 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.897 -13.681 -3.003 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.078 -10.444 -3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.497 -12.153 -3.572 1.00 0.00 H new ATOM 382 N LEU A 26 4.050 -8.173 0.562 1.00 0.00 N ATOM 383 CA LEU A 26 4.909 -8.715 1.605 1.00 0.00 C ATOM 384 C LEU A 26 5.077 -7.758 2.778 1.00 0.00 C ATOM 385 O LEU A 26 5.076 -8.176 3.939 1.00 0.00 O ATOM 386 CB LEU A 26 6.293 -9.149 1.076 1.00 0.00 C ATOM 387 CG LEU A 26 7.122 -8.110 0.311 1.00 0.00 C ATOM 388 CD1 LEU A 26 8.600 -8.460 0.396 1.00 0.00 C ATOM 389 CD2 LEU A 26 6.707 -8.061 -1.157 1.00 0.00 C ATOM 0 H LEU A 26 4.542 -7.636 -0.152 1.00 0.00 H new ATOM 0 HA LEU A 26 4.393 -9.606 1.963 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.885 -9.491 1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.148 -10.009 0.422 1.00 0.00 H new ATOM 0 HG LEU A 26 6.945 -7.135 0.764 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.182 -7.717 -0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.912 -8.470 1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.767 -9.444 -0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.308 -7.317 -1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.863 -9.039 -1.612 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.653 -7.791 -1.228 1.00 0.00 H new ATOM 401 N HIS A 27 5.212 -6.477 2.493 1.00 0.00 N ATOM 402 CA HIS A 27 5.409 -5.504 3.572 1.00 0.00 C ATOM 403 C HIS A 27 4.093 -5.191 4.267 1.00 0.00 C ATOM 404 O HIS A 27 4.081 -4.732 5.404 1.00 0.00 O ATOM 405 CB HIS A 27 6.123 -4.225 3.101 1.00 0.00 C ATOM 406 CG HIS A 27 7.502 -4.461 2.537 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.661 -4.460 3.284 1.00 0.00 N ATOM 408 CD2 HIS A 27 7.888 -4.704 1.262 1.00 0.00 C ATOM 409 CE1 HIS A 27 9.687 -4.699 2.463 1.00 0.00 C ATOM 410 NE2 HIS A 27 9.268 -4.852 1.218 1.00 0.00 N ATOM 0 H HIS A 27 5.191 -6.084 1.552 1.00 0.00 H new ATOM 0 HA HIS A 27 6.075 -5.968 4.299 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.510 -3.738 2.342 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.199 -3.534 3.941 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.226 -4.772 0.412 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.720 -4.759 2.774 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.841 -5.040 0.395 1.00 0.00 H new ATOM 418 N ARG A 28 2.987 -5.456 3.558 1.00 0.00 N ATOM 419 CA ARG A 28 1.618 -5.359 4.091 1.00 0.00 C ATOM 420 C ARG A 28 1.215 -3.922 4.423 1.00 0.00 C ATOM 421 O ARG A 28 0.326 -3.687 5.267 1.00 0.00 O ATOM 422 CB ARG A 28 1.462 -6.271 5.309 1.00 0.00 C ATOM 423 CG ARG A 28 1.673 -7.746 5.025 1.00 0.00 C ATOM 424 CD ARG A 28 1.712 -8.537 6.311 1.00 0.00 C ATOM 425 NE ARG A 28 2.893 -8.195 7.125 1.00 0.00 N ATOM 426 CZ ARG A 28 2.939 -8.154 8.466 1.00 0.00 C ATOM 427 NH1 ARG A 28 1.825 -8.243 9.184 1.00 0.00 N ATOM 428 NH2 ARG A 28 4.100 -7.968 9.077 1.00 0.00 N ATOM 0 H ARG A 28 3.017 -5.749 2.581 1.00 0.00 H new ATOM 0 HA ARG A 28 0.939 -5.693 3.307 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.171 -5.957 6.075 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.463 -6.134 5.724 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.870 -8.117 4.388 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.605 -7.886 4.477 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.806 -8.344 6.885 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.723 -9.603 6.083 1.00 0.00 H new ATOM 0 HE ARG A 28 3.752 -7.969 6.624 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.924 -8.344 8.717 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.871 -8.211 10.202 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.953 -7.857 8.529 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.141 -7.936 10.096 1.00 0.00 H new ATOM 442 N TRP A 29 1.830 -2.975 3.747 1.00 0.00 N ATOM 443 CA TRP A 29 1.521 -1.582 3.952 1.00 0.00 C ATOM 444 C TRP A 29 1.633 -0.793 2.658 1.00 0.00 C ATOM 445 O TRP A 29 2.293 -1.239 1.686 1.00 0.00 O ATOM 446 CB TRP A 29 2.393 -0.936 5.062 1.00 0.00 C ATOM 447 CG TRP A 29 3.899 -0.955 4.847 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.600 -0.491 3.763 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.884 -1.400 5.785 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.945 -0.663 3.962 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.147 -1.207 5.194 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.822 -1.952 7.060 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.329 -1.543 5.838 1.00 0.00 C ATOM 454 CZ3 TRP A 29 5.997 -2.284 7.698 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.233 -2.075 7.087 1.00 0.00 C ATOM 0 H TRP A 29 2.551 -3.150 3.047 1.00 0.00 H new ATOM 0 HA TRP A 29 0.486 -1.544 4.291 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.079 0.101 5.180 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.177 -1.443 6.002 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.156 -0.054 2.881 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.677 -0.422 3.294 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.870 -2.117 7.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.288 -1.388 5.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.960 -2.713 8.688 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.135 -2.342 7.617 1.00 0.00 H new ATOM 466 N CYS A 30 0.991 0.349 2.639 1.00 0.00 N ATOM 467 CA CYS A 30 1.046 1.256 1.522 1.00 0.00 C ATOM 468 C CYS A 30 2.357 1.974 1.447 1.00 0.00 C ATOM 469 O CYS A 30 2.685 2.792 2.307 1.00 0.00 O ATOM 470 CB CYS A 30 -0.069 2.261 1.571 1.00 0.00 C ATOM 471 SG CYS A 30 -1.623 1.689 0.884 1.00 0.00 S ATOM 0 H CYS A 30 0.409 0.678 3.409 1.00 0.00 H new ATOM 0 HA CYS A 30 0.933 0.644 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.232 2.553 2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.243 3.156 1.033 1.00 0.00 H new ATOM 476 N LYS A 31 3.086 1.695 0.419 1.00 0.00 N ATOM 477 CA LYS A 31 4.366 2.282 0.232 1.00 0.00 C ATOM 478 C LYS A 31 4.334 3.187 -0.995 1.00 0.00 C ATOM 479 O LYS A 31 3.461 3.024 -1.874 1.00 0.00 O ATOM 480 CB LYS A 31 5.429 1.178 0.128 1.00 0.00 C ATOM 481 CG LYS A 31 5.323 0.295 -1.097 1.00 0.00 C ATOM 482 CD LYS A 31 6.376 -0.796 -1.064 1.00 0.00 C ATOM 483 CE LYS A 31 6.391 -1.598 -2.351 1.00 0.00 C ATOM 484 NZ LYS A 31 6.876 -0.801 -3.499 1.00 0.00 N ATOM 0 H LYS A 31 2.807 1.049 -0.319 1.00 0.00 H new ATOM 0 HA LYS A 31 4.632 2.904 1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.415 1.643 0.137 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.365 0.549 1.016 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.330 -0.152 -1.144 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.444 0.897 -1.997 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.357 -0.350 -0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.185 -1.462 -0.222 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.027 -2.474 -2.224 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.386 -1.962 -2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.079 -1.433 -4.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.147 -0.114 -3.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.744 -0.295 -3.229 1.00 0.00 H new ATOM 498 N TYR A 32 5.252 4.126 -1.051 1.00 0.00 N ATOM 499 CA TYR A 32 5.293 5.104 -2.115 1.00 0.00 C ATOM 500 C TYR A 32 6.202 4.612 -3.218 1.00 0.00 C ATOM 501 O TYR A 32 7.394 4.380 -2.997 1.00 0.00 O ATOM 502 CB TYR A 32 5.807 6.458 -1.580 1.00 0.00 C ATOM 503 CG TYR A 32 4.946 7.094 -0.501 1.00 0.00 C ATOM 504 CD1 TYR A 32 5.138 6.810 0.845 1.00 0.00 C ATOM 505 CD2 TYR A 32 3.943 7.982 -0.835 1.00 0.00 C ATOM 506 CE1 TYR A 32 4.347 7.396 1.813 1.00 0.00 C ATOM 507 CE2 TYR A 32 3.152 8.570 0.122 1.00 0.00 C ATOM 508 CZ TYR A 32 3.353 8.280 1.439 1.00 0.00 C ATOM 509 OH TYR A 32 2.554 8.863 2.388 1.00 0.00 O ATOM 0 H TYR A 32 5.993 4.233 -0.358 1.00 0.00 H new ATOM 0 HA TYR A 32 4.286 5.243 -2.507 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.813 6.316 -1.184 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.888 7.154 -2.415 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.917 6.121 1.138 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.776 8.220 -1.875 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.504 7.165 2.856 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.373 9.260 -0.168 1.00 0.00 H new ATOM 0 HH TYR A 32 1.909 9.458 1.952 1.00 0.00 H new ATOM 519 N VAL A 33 5.663 4.423 -4.386 1.00 0.00 N ATOM 520 CA VAL A 33 6.459 3.965 -5.491 1.00 0.00 C ATOM 521 C VAL A 33 6.639 5.073 -6.527 1.00 0.00 C ATOM 522 O VAL A 33 5.745 5.379 -7.322 1.00 0.00 O ATOM 523 CB VAL A 33 5.942 2.622 -6.116 1.00 0.00 C ATOM 524 CG1 VAL A 33 4.503 2.715 -6.574 1.00 0.00 C ATOM 525 CG2 VAL A 33 6.837 2.167 -7.258 1.00 0.00 C ATOM 0 H VAL A 33 4.678 4.578 -4.600 1.00 0.00 H new ATOM 0 HA VAL A 33 7.445 3.723 -5.095 1.00 0.00 H new ATOM 0 HB VAL A 33 5.982 1.875 -5.324 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.194 1.760 -6.999 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.866 2.957 -5.724 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.411 3.495 -7.330 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.454 1.234 -7.671 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.850 2.930 -8.036 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.850 2.010 -6.886 1.00 0.00 H new ATOM 535 N PHE A 34 7.767 5.710 -6.455 1.00 0.00 N ATOM 536 CA PHE A 34 8.114 6.780 -7.352 1.00 0.00 C ATOM 537 C PHE A 34 9.522 6.565 -7.825 1.00 0.00 C ATOM 538 O PHE A 34 10.466 7.031 -7.159 1.00 0.00 O ATOM 539 CB PHE A 34 7.984 8.156 -6.672 1.00 0.00 C ATOM 540 CG PHE A 34 6.583 8.538 -6.275 1.00 0.00 C ATOM 541 CD1 PHE A 34 5.738 9.150 -7.181 1.00 0.00 C ATOM 542 CD2 PHE A 34 6.118 8.289 -5.000 1.00 0.00 C ATOM 543 CE1 PHE A 34 4.455 9.509 -6.824 1.00 0.00 C ATOM 544 CE2 PHE A 34 4.836 8.643 -4.636 1.00 0.00 C ATOM 545 CZ PHE A 34 4.002 9.253 -5.547 1.00 0.00 C ATOM 546 OXT PHE A 34 9.712 5.869 -8.839 1.00 0.00 O ATOM 0 H PHE A 34 8.486 5.501 -5.763 1.00 0.00 H new ATOM 0 HA PHE A 34 7.424 6.773 -8.196 1.00 0.00 H new ATOM 0 HB2 PHE A 34 8.613 8.166 -5.782 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.375 8.917 -7.347 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.087 9.350 -8.183 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.765 7.812 -4.279 1.00 0.00 H new ATOM 0 HE1 PHE A 34 3.807 9.989 -7.542 1.00 0.00 H new ATOM 0 HE2 PHE A 34 4.485 8.442 -3.635 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.998 9.530 -5.262 1.00 0.00 H new TER 556 PHE A 34