USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 257 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.207 K(o=-0.21,f=-4.3!) USER MOD Single : A 12 ASN : amide:sc= -0.0403 X(o=-0.04,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 145:sc= -0.359 (180deg=-1.51!) USER MOD Single : A 20 LYS NZ :NH3+ -122:sc= -1.2 (180deg=-2.64!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.4 K(o=-1.4,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.976 7.264 2.203 1.00 0.00 N ATOM 11 CA CYS A 2 -8.564 5.956 1.923 1.00 0.00 C ATOM 12 C CYS A 2 -7.778 4.850 2.625 1.00 0.00 C ATOM 13 O CYS A 2 -8.350 4.027 3.339 1.00 0.00 O ATOM 14 CB CYS A 2 -8.613 5.688 0.408 1.00 0.00 C ATOM 15 SG CYS A 2 -7.947 7.029 -0.646 1.00 0.00 S ATOM 0 HA CYS A 2 -9.584 5.959 2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.057 4.774 0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.648 5.504 0.122 1.00 0.00 H new ATOM 20 N LEU A 3 -6.461 4.851 2.431 1.00 0.00 N ATOM 21 CA LEU A 3 -5.587 3.862 3.057 1.00 0.00 C ATOM 22 C LEU A 3 -4.172 4.389 3.152 1.00 0.00 C ATOM 23 O LEU A 3 -3.603 4.865 2.169 1.00 0.00 O ATOM 24 CB LEU A 3 -5.611 2.540 2.284 1.00 0.00 C ATOM 25 CG LEU A 3 -6.619 1.508 2.792 1.00 0.00 C ATOM 26 CD1 LEU A 3 -6.884 0.451 1.732 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.120 0.864 4.078 1.00 0.00 C ATOM 0 H LEU A 3 -5.975 5.528 1.843 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.959 3.674 4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.829 2.753 1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.615 2.099 2.318 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.557 2.020 3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.604 -0.274 2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.286 0.926 0.837 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.952 -0.058 1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.849 0.132 4.425 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.168 0.367 3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.984 1.631 4.840 1.00 0.00 H new ATOM 39 N GLU A 4 -3.612 4.317 4.351 1.00 0.00 N ATOM 40 CA GLU A 4 -2.270 4.805 4.577 1.00 0.00 C ATOM 41 C GLU A 4 -1.232 3.700 4.398 1.00 0.00 C ATOM 42 O GLU A 4 -1.567 2.516 4.362 1.00 0.00 O ATOM 43 CB GLU A 4 -2.145 5.421 5.971 1.00 0.00 C ATOM 44 CG GLU A 4 -1.147 6.565 6.040 1.00 0.00 C ATOM 45 CD GLU A 4 -1.243 7.346 7.336 1.00 0.00 C ATOM 46 OE1 GLU A 4 -2.361 7.455 7.881 1.00 0.00 O ATOM 47 OE2 GLU A 4 -0.200 7.847 7.805 1.00 0.00 O ATOM 0 H GLU A 4 -4.068 3.926 5.175 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.075 5.575 3.831 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.123 5.783 6.289 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.847 4.646 6.677 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.137 6.168 5.933 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.315 7.240 5.200 1.00 0.00 H new ATOM 54 N PHE A 5 0.031 4.103 4.291 1.00 0.00 N ATOM 55 CA PHE A 5 1.129 3.158 4.116 1.00 0.00 C ATOM 56 C PHE A 5 1.062 2.035 5.147 1.00 0.00 C ATOM 57 O PHE A 5 0.257 2.081 6.077 1.00 0.00 O ATOM 58 CB PHE A 5 2.475 3.892 4.206 1.00 0.00 C ATOM 59 CG PHE A 5 3.060 3.943 5.592 1.00 0.00 C ATOM 60 CD1 PHE A 5 2.624 4.885 6.510 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.046 3.047 5.973 1.00 0.00 C ATOM 62 CE1 PHE A 5 3.162 4.932 7.783 1.00 0.00 C ATOM 63 CE2 PHE A 5 4.587 3.090 7.243 1.00 0.00 C ATOM 64 CZ PHE A 5 4.144 4.033 8.150 1.00 0.00 C ATOM 0 H PHE A 5 0.320 5.081 4.323 1.00 0.00 H new ATOM 0 HA PHE A 5 1.036 2.707 3.128 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.187 3.404 3.541 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.345 4.911 3.841 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.856 5.590 6.228 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.395 2.307 5.269 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.815 5.671 8.490 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.356 2.387 7.527 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.565 4.067 9.144 1.00 0.00 H new ATOM 74 N TRP A 6 1.916 1.031 4.977 1.00 0.00 N ATOM 75 CA TRP A 6 1.961 -0.105 5.890 1.00 0.00 C ATOM 76 C TRP A 6 0.710 -0.968 5.753 1.00 0.00 C ATOM 77 O TRP A 6 0.793 -2.134 5.368 1.00 0.00 O ATOM 78 CB TRP A 6 2.106 0.375 7.337 1.00 0.00 C ATOM 79 CG TRP A 6 2.505 -0.712 8.287 1.00 0.00 C ATOM 80 CD1 TRP A 6 3.365 -1.744 8.038 1.00 0.00 C ATOM 81 CD2 TRP A 6 2.059 -0.878 9.637 1.00 0.00 C ATOM 82 NE1 TRP A 6 3.481 -2.540 9.152 1.00 0.00 N ATOM 83 CE2 TRP A 6 2.688 -2.030 10.147 1.00 0.00 C ATOM 84 CE3 TRP A 6 1.188 -0.165 10.467 1.00 0.00 C ATOM 85 CZ2 TRP A 6 2.475 -2.483 11.446 1.00 0.00 C ATOM 86 CZ3 TRP A 6 0.978 -0.615 11.756 1.00 0.00 C ATOM 87 CH2 TRP A 6 1.619 -1.764 12.235 1.00 0.00 C ATOM 0 H TRP A 6 2.589 0.981 4.212 1.00 0.00 H new ATOM 0 HA TRP A 6 2.829 -0.710 5.627 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.849 1.171 7.375 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.160 0.806 7.666 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.879 -1.910 7.102 1.00 0.00 H new ATOM 0 HE1 TRP A 6 4.063 -3.375 9.226 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.688 0.722 10.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.967 -3.370 11.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.308 -0.071 12.405 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.434 -2.089 13.248 1.00 0.00 H new ATOM 98 N TRP A 7 -0.447 -0.386 6.072 1.00 0.00 N ATOM 99 CA TRP A 7 -1.721 -1.098 5.990 1.00 0.00 C ATOM 100 C TRP A 7 -1.798 -1.962 4.734 1.00 0.00 C ATOM 101 O TRP A 7 -1.446 -1.519 3.640 1.00 0.00 O ATOM 102 CB TRP A 7 -2.884 -0.102 6.019 1.00 0.00 C ATOM 103 CG TRP A 7 -3.032 0.599 7.338 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.349 0.332 8.491 1.00 0.00 C ATOM 105 CD2 TRP A 7 -3.919 1.684 7.641 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.757 1.182 9.490 1.00 0.00 N ATOM 107 CE2 TRP A 7 -3.719 2.021 8.993 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.860 2.403 6.900 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -4.427 3.044 9.618 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.562 3.419 7.521 1.00 0.00 C ATOM 111 CH2 TRP A 7 -5.342 3.731 8.868 1.00 0.00 C ATOM 0 H TRP A 7 -0.527 0.580 6.390 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.792 -1.758 6.854 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.737 0.641 5.235 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.810 -0.629 5.789 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.598 -0.436 8.601 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.402 1.188 10.446 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.036 2.169 5.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.260 3.286 10.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.292 3.981 6.958 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.906 4.531 9.325 1.00 0.00 H new ATOM 122 N LYS A 8 -2.249 -3.202 4.905 1.00 0.00 N ATOM 123 CA LYS A 8 -2.363 -4.144 3.794 1.00 0.00 C ATOM 124 C LYS A 8 -3.009 -3.498 2.572 1.00 0.00 C ATOM 125 O LYS A 8 -3.554 -2.398 2.651 1.00 0.00 O ATOM 126 CB LYS A 8 -3.168 -5.374 4.219 1.00 0.00 C ATOM 127 CG LYS A 8 -2.735 -5.953 5.557 1.00 0.00 C ATOM 128 CD LYS A 8 -3.184 -7.397 5.710 1.00 0.00 C ATOM 129 CE LYS A 8 -3.161 -7.837 7.165 1.00 0.00 C ATOM 130 NZ LYS A 8 -1.844 -8.412 7.550 1.00 0.00 N ATOM 0 H LYS A 8 -2.543 -3.579 5.806 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.354 -4.450 3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.223 -5.106 4.273 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.073 -6.143 3.452 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.650 -5.897 5.645 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.152 -5.353 6.366 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.192 -7.510 5.311 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.534 -8.045 5.123 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.386 -6.984 7.806 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.943 -8.577 7.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.870 -8.700 8.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.640 -9.241 6.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.100 -7.698 7.414 1.00 0.00 H new ATOM 144 N CYS A 9 -2.937 -4.194 1.442 1.00 0.00 N ATOM 145 CA CYS A 9 -3.507 -3.696 0.196 1.00 0.00 C ATOM 146 C CYS A 9 -3.531 -4.797 -0.861 1.00 0.00 C ATOM 147 O CYS A 9 -2.484 -5.288 -1.283 1.00 0.00 O ATOM 148 CB CYS A 9 -2.699 -2.498 -0.310 1.00 0.00 C ATOM 149 SG CYS A 9 -3.239 -1.856 -1.928 1.00 0.00 S ATOM 0 H CYS A 9 -2.488 -5.107 1.364 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.532 -3.378 0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.762 -1.696 0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.650 -2.786 -0.378 1.00 0.00 H new ATOM 154 N ASN A 10 -4.731 -5.177 -1.287 1.00 0.00 N ATOM 155 CA ASN A 10 -4.888 -6.217 -2.296 1.00 0.00 C ATOM 156 C ASN A 10 -5.214 -5.607 -3.658 1.00 0.00 C ATOM 157 O ASN A 10 -5.865 -4.568 -3.740 1.00 0.00 O ATOM 158 CB ASN A 10 -5.991 -7.195 -1.885 1.00 0.00 C ATOM 159 CG ASN A 10 -5.669 -7.919 -0.594 1.00 0.00 C ATOM 160 OD1 ASN A 10 -4.760 -7.531 0.141 1.00 0.00 O ATOM 161 ND2 ASN A 10 -6.414 -8.982 -0.310 1.00 0.00 N ATOM 0 H ASN A 10 -5.608 -4.780 -0.949 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.945 -6.758 -2.375 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -6.929 -6.653 -1.770 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.140 -7.925 -2.680 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.243 -9.511 0.545 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -7.157 -9.269 -0.947 1.00 0.00 H new ATOM 168 N PRO A 11 -4.761 -6.245 -4.750 1.00 0.00 N ATOM 169 CA PRO A 11 -5.008 -5.755 -6.110 1.00 0.00 C ATOM 170 C PRO A 11 -6.480 -5.438 -6.365 1.00 0.00 C ATOM 171 O PRO A 11 -6.807 -4.641 -7.244 1.00 0.00 O ATOM 172 CB PRO A 11 -4.553 -6.920 -6.992 1.00 0.00 C ATOM 173 CG PRO A 11 -3.534 -7.636 -6.177 1.00 0.00 C ATOM 174 CD PRO A 11 -3.971 -7.491 -4.745 1.00 0.00 C ATOM 0 HA PRO A 11 -4.483 -4.820 -6.304 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.387 -7.574 -7.246 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.130 -6.564 -7.931 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.474 -8.686 -6.462 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.543 -7.208 -6.328 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.568 -8.343 -4.419 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.118 -7.423 -4.070 1.00 0.00 H new ATOM 182 N ASN A 12 -7.364 -6.071 -5.599 1.00 0.00 N ATOM 183 CA ASN A 12 -8.800 -5.855 -5.753 1.00 0.00 C ATOM 184 C ASN A 12 -9.318 -4.824 -4.751 1.00 0.00 C ATOM 185 O ASN A 12 -10.042 -3.900 -5.118 1.00 0.00 O ATOM 186 CB ASN A 12 -9.554 -7.174 -5.577 1.00 0.00 C ATOM 187 CG ASN A 12 -9.020 -8.269 -6.478 1.00 0.00 C ATOM 188 OD1 ASN A 12 -9.514 -8.474 -7.587 1.00 0.00 O ATOM 189 ND2 ASN A 12 -8.005 -8.983 -6.004 1.00 0.00 N ATOM 0 H ASN A 12 -7.113 -6.736 -4.867 1.00 0.00 H new ATOM 0 HA ASN A 12 -8.974 -5.470 -6.758 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.482 -7.495 -4.538 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -10.611 -7.016 -5.789 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -7.605 -9.735 -6.565 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -7.626 -8.779 -5.079 1.00 0.00 H new ATOM 196 N ASP A 13 -8.946 -4.993 -3.487 1.00 0.00 N ATOM 197 CA ASP A 13 -9.378 -4.079 -2.432 1.00 0.00 C ATOM 198 C ASP A 13 -8.423 -2.894 -2.289 1.00 0.00 C ATOM 199 O ASP A 13 -8.516 -2.127 -1.330 1.00 0.00 O ATOM 200 CB ASP A 13 -9.484 -4.824 -1.100 1.00 0.00 C ATOM 201 CG ASP A 13 -10.657 -4.349 -0.265 1.00 0.00 C ATOM 202 OD1 ASP A 13 -11.769 -4.228 -0.818 1.00 0.00 O ATOM 203 OD2 ASP A 13 -10.463 -4.100 0.944 1.00 0.00 O ATOM 0 H ASP A 13 -8.347 -5.754 -3.166 1.00 0.00 H new ATOM 0 HA ASP A 13 -10.358 -3.691 -2.711 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.586 -5.892 -1.291 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.561 -4.688 -0.536 1.00 0.00 H new ATOM 208 N ASP A 14 -7.503 -2.748 -3.239 1.00 0.00 N ATOM 209 CA ASP A 14 -6.532 -1.660 -3.210 1.00 0.00 C ATOM 210 C ASP A 14 -7.219 -0.311 -3.024 1.00 0.00 C ATOM 211 O ASP A 14 -8.094 0.066 -3.804 1.00 0.00 O ATOM 212 CB ASP A 14 -5.708 -1.650 -4.499 1.00 0.00 C ATOM 213 CG ASP A 14 -4.625 -0.587 -4.490 1.00 0.00 C ATOM 214 OD1 ASP A 14 -4.574 0.204 -3.524 1.00 0.00 O ATOM 215 OD2 ASP A 14 -3.828 -0.545 -5.451 1.00 0.00 O ATOM 0 H ASP A 14 -7.410 -3.372 -4.040 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.869 -1.826 -2.361 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.250 -2.629 -4.641 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.370 -1.482 -5.348 1.00 0.00 H new ATOM 220 N LYS A 15 -6.813 0.414 -1.987 1.00 0.00 N ATOM 221 CA LYS A 15 -7.384 1.723 -1.699 1.00 0.00 C ATOM 222 C LYS A 15 -6.292 2.729 -1.348 1.00 0.00 C ATOM 223 O LYS A 15 -6.519 3.675 -0.590 1.00 0.00 O ATOM 224 CB LYS A 15 -8.401 1.623 -0.558 1.00 0.00 C ATOM 225 CG LYS A 15 -9.803 2.061 -0.952 1.00 0.00 C ATOM 226 CD LYS A 15 -9.809 3.468 -1.532 1.00 0.00 C ATOM 227 CE LYS A 15 -10.161 3.460 -3.012 1.00 0.00 C ATOM 228 NZ LYS A 15 -11.364 2.629 -3.292 1.00 0.00 N ATOM 0 H LYS A 15 -6.090 0.116 -1.332 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.896 2.074 -2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.437 0.593 -0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.059 2.235 0.277 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.210 1.364 -1.684 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.455 2.024 -0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.527 4.083 -0.990 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.829 3.924 -1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.339 4.481 -3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.315 3.079 -3.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.912 3.061 -4.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.068 1.672 -3.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.954 2.573 -2.437 1.00 0.00 H new ATOM 242 N CYS A 16 -5.105 2.529 -1.910 1.00 0.00 N ATOM 243 CA CYS A 16 -3.993 3.432 -1.657 1.00 0.00 C ATOM 244 C CYS A 16 -4.241 4.767 -2.347 1.00 0.00 C ATOM 245 O CYS A 16 -4.918 4.827 -3.373 1.00 0.00 O ATOM 246 CB CYS A 16 -2.674 2.819 -2.130 1.00 0.00 C ATOM 247 SG CYS A 16 -1.391 2.771 -0.842 1.00 0.00 S ATOM 0 H CYS A 16 -4.891 1.755 -2.539 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.919 3.599 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.860 1.805 -2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.302 3.390 -2.981 1.00 0.00 H new ATOM 252 N CYS A 17 -3.711 5.838 -1.771 1.00 0.00 N ATOM 253 CA CYS A 17 -3.906 7.168 -2.334 1.00 0.00 C ATOM 254 C CYS A 17 -2.742 8.090 -1.982 1.00 0.00 C ATOM 255 O CYS A 17 -2.919 9.104 -1.306 1.00 0.00 O ATOM 256 CB CYS A 17 -5.231 7.764 -1.834 1.00 0.00 C ATOM 257 SG CYS A 17 -5.935 6.919 -0.376 1.00 0.00 S ATOM 0 H CYS A 17 -3.147 5.813 -0.921 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.945 7.076 -3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.074 8.814 -1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.959 7.731 -2.645 1.00 0.00 H new ATOM 262 N ARG A 18 -1.550 7.735 -2.452 1.00 0.00 N ATOM 263 CA ARG A 18 -0.360 8.533 -2.193 1.00 0.00 C ATOM 264 C ARG A 18 0.671 8.339 -3.303 1.00 0.00 C ATOM 265 O ARG A 18 0.862 7.227 -3.794 1.00 0.00 O ATOM 266 CB ARG A 18 0.251 8.154 -0.844 1.00 0.00 C ATOM 267 CG ARG A 18 -0.502 8.723 0.349 1.00 0.00 C ATOM 268 CD ARG A 18 -0.465 10.244 0.361 1.00 0.00 C ATOM 269 NE ARG A 18 -1.796 10.823 0.524 1.00 0.00 N ATOM 270 CZ ARG A 18 -2.017 12.075 0.916 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.999 12.883 1.185 1.00 0.00 N ATOM 272 NH2 ARG A 18 -3.260 12.522 1.039 1.00 0.00 N ATOM 0 H ARG A 18 -1.384 6.900 -3.014 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.653 9.583 -2.168 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.279 7.068 -0.760 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.283 8.503 -0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.538 8.384 0.322 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.065 8.341 1.272 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.180 10.584 1.171 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.025 10.603 -0.569 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.604 10.233 0.326 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.041 12.545 1.092 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.175 13.842 1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.046 11.906 0.833 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.429 13.482 1.340 1.00 0.00 H new ATOM 286 N PRO A 19 1.351 9.423 -3.720 1.00 0.00 N ATOM 287 CA PRO A 19 2.362 9.361 -4.781 1.00 0.00 C ATOM 288 C PRO A 19 3.564 8.523 -4.411 1.00 0.00 C ATOM 289 O PRO A 19 4.404 8.225 -5.261 1.00 0.00 O ATOM 290 CB PRO A 19 2.778 10.825 -4.986 1.00 0.00 C ATOM 291 CG PRO A 19 1.718 11.636 -4.323 1.00 0.00 C ATOM 292 CD PRO A 19 1.190 10.790 -3.201 1.00 0.00 C ATOM 0 HA PRO A 19 1.958 8.888 -5.676 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.755 11.021 -4.545 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.852 11.067 -6.046 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.124 12.575 -3.946 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.925 11.891 -5.026 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.753 10.942 -2.280 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.148 11.018 -2.978 1.00 0.00 H new ATOM 300 N LYS A 20 3.667 8.157 -3.147 1.00 0.00 N ATOM 301 CA LYS A 20 4.798 7.376 -2.706 1.00 0.00 C ATOM 302 C LYS A 20 4.402 5.949 -2.315 1.00 0.00 C ATOM 303 O LYS A 20 5.263 5.079 -2.185 1.00 0.00 O ATOM 304 CB LYS A 20 5.495 8.127 -1.575 1.00 0.00 C ATOM 305 CG LYS A 20 5.614 7.384 -0.244 1.00 0.00 C ATOM 306 CD LYS A 20 4.804 8.061 0.851 1.00 0.00 C ATOM 307 CE LYS A 20 3.341 8.207 0.462 1.00 0.00 C ATOM 308 NZ LYS A 20 2.913 9.633 0.437 1.00 0.00 N ATOM 0 H LYS A 20 2.990 8.386 -2.420 1.00 0.00 H new ATOM 0 HA LYS A 20 5.498 7.255 -3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.498 8.395 -1.909 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.957 9.059 -1.400 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.271 6.357 -0.368 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.661 7.337 0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.880 7.481 1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.225 9.045 1.059 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.180 7.762 -0.520 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.721 7.654 1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.117 9.768 1.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.707 10.239 0.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.616 9.890 -0.526 1.00 0.00 H new ATOM 322 N LEU A 21 3.107 5.706 -2.126 1.00 0.00 N ATOM 323 CA LEU A 21 2.642 4.374 -1.748 1.00 0.00 C ATOM 324 C LEU A 21 2.411 3.500 -2.975 1.00 0.00 C ATOM 325 O LEU A 21 2.173 4.001 -4.074 1.00 0.00 O ATOM 326 CB LEU A 21 1.356 4.461 -0.924 1.00 0.00 C ATOM 327 CG LEU A 21 1.462 5.279 0.361 1.00 0.00 C ATOM 328 CD1 LEU A 21 0.102 5.400 1.032 1.00 0.00 C ATOM 329 CD2 LEU A 21 2.472 4.653 1.308 1.00 0.00 C ATOM 0 H LEU A 21 2.370 6.404 -2.227 1.00 0.00 H new ATOM 0 HA LEU A 21 3.422 3.916 -1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.573 4.893 -1.547 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.039 3.450 -0.667 1.00 0.00 H new ATOM 0 HG LEU A 21 1.807 6.281 0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.198 5.986 1.946 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.595 5.894 0.355 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.273 4.406 1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.535 5.249 2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.157 3.640 1.558 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.450 4.621 0.827 1.00 0.00 H new ATOM 341 N LYS A 22 2.482 2.189 -2.774 1.00 0.00 N ATOM 342 CA LYS A 22 2.281 1.235 -3.857 1.00 0.00 C ATOM 343 C LYS A 22 1.745 -0.089 -3.320 1.00 0.00 C ATOM 344 O LYS A 22 2.216 -0.594 -2.298 1.00 0.00 O ATOM 345 CB LYS A 22 3.591 1.001 -4.610 1.00 0.00 C ATOM 346 CG LYS A 22 3.399 0.701 -6.088 1.00 0.00 C ATOM 347 CD LYS A 22 2.736 1.864 -6.809 1.00 0.00 C ATOM 348 CE LYS A 22 3.090 1.877 -8.288 1.00 0.00 C ATOM 349 NZ LYS A 22 1.957 2.355 -9.126 1.00 0.00 N ATOM 0 H LYS A 22 2.678 1.762 -1.868 1.00 0.00 H new ATOM 0 HA LYS A 22 1.546 1.653 -4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.223 1.883 -4.506 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.124 0.171 -4.146 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.365 0.490 -6.546 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.789 -0.195 -6.203 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.654 1.796 -6.693 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.047 2.803 -6.351 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.956 2.519 -8.448 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.375 0.873 -8.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.239 2.349 -10.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.138 1.728 -8.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.701 3.323 -8.844 1.00 0.00 H new ATOM 363 N CYS A 23 0.757 -0.644 -4.015 1.00 0.00 N ATOM 364 CA CYS A 23 0.151 -1.908 -3.613 1.00 0.00 C ATOM 365 C CYS A 23 1.017 -3.088 -4.045 1.00 0.00 C ATOM 366 O CYS A 23 0.618 -3.887 -4.893 1.00 0.00 O ATOM 367 CB CYS A 23 -1.249 -2.039 -4.215 1.00 0.00 C ATOM 368 SG CYS A 23 -2.370 -3.114 -3.264 1.00 0.00 S ATOM 0 H CYS A 23 0.359 -0.237 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 23 0.074 -1.917 -2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.694 -1.047 -4.293 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.162 -2.430 -5.229 1.00 0.00 H new ATOM 373 N SER A 24 2.203 -3.194 -3.454 1.00 0.00 N ATOM 374 CA SER A 24 3.122 -4.279 -3.777 1.00 0.00 C ATOM 375 C SER A 24 2.477 -5.633 -3.500 1.00 0.00 C ATOM 376 O SER A 24 1.944 -5.866 -2.414 1.00 0.00 O ATOM 377 CB SER A 24 4.416 -4.137 -2.971 1.00 0.00 C ATOM 378 OG SER A 24 5.538 -4.002 -3.828 1.00 0.00 O ATOM 0 H SER A 24 2.550 -2.543 -2.750 1.00 0.00 H new ATOM 0 HA SER A 24 3.360 -4.221 -4.839 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.347 -3.268 -2.317 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.547 -5.009 -2.330 1.00 0.00 H new ATOM 0 HG SER A 24 6.352 -3.911 -3.290 1.00 0.00 H new ATOM 384 N LYS A 25 2.526 -6.521 -4.490 1.00 0.00 N ATOM 385 CA LYS A 25 1.945 -7.852 -4.356 1.00 0.00 C ATOM 386 C LYS A 25 2.774 -8.719 -3.415 1.00 0.00 C ATOM 387 O LYS A 25 2.242 -9.333 -2.490 1.00 0.00 O ATOM 388 CB LYS A 25 1.836 -8.524 -5.725 1.00 0.00 C ATOM 389 CG LYS A 25 0.800 -9.634 -5.779 1.00 0.00 C ATOM 390 CD LYS A 25 1.235 -10.759 -6.703 1.00 0.00 C ATOM 391 CE LYS A 25 0.215 -11.886 -6.728 1.00 0.00 C ATOM 392 NZ LYS A 25 0.551 -12.960 -5.752 1.00 0.00 N ATOM 0 H LYS A 25 2.963 -6.342 -5.394 1.00 0.00 H new ATOM 0 HA LYS A 25 0.947 -7.742 -3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.587 -7.770 -6.471 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.809 -8.933 -5.998 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.636 -10.029 -4.776 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.152 -9.228 -6.122 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.373 -10.370 -7.712 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.200 -11.147 -6.376 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.774 -11.486 -6.502 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.166 -12.309 -7.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.168 -13.710 -5.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.483 -13.359 -5.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.573 -12.562 -4.791 1.00 0.00 H new ATOM 406 N LEU A 26 4.081 -8.765 -3.655 1.00 0.00 N ATOM 407 CA LEU A 26 4.983 -9.556 -2.824 1.00 0.00 C ATOM 408 C LEU A 26 4.895 -9.122 -1.364 1.00 0.00 C ATOM 409 O LEU A 26 5.133 -9.915 -0.453 1.00 0.00 O ATOM 410 CB LEU A 26 6.422 -9.420 -3.323 1.00 0.00 C ATOM 411 CG LEU A 26 6.825 -10.411 -4.416 1.00 0.00 C ATOM 412 CD1 LEU A 26 6.009 -10.175 -5.678 1.00 0.00 C ATOM 413 CD2 LEU A 26 8.313 -10.299 -4.713 1.00 0.00 C ATOM 0 H LEU A 26 4.539 -8.265 -4.417 1.00 0.00 H new ATOM 0 HA LEU A 26 4.680 -10.601 -2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.565 -8.408 -3.701 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.097 -9.542 -2.476 1.00 0.00 H new ATOM 0 HG LEU A 26 6.620 -11.420 -4.059 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.310 -10.889 -6.445 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.950 -10.305 -5.456 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.182 -9.161 -6.039 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.583 -11.011 -5.493 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.542 -9.288 -5.050 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.882 -10.518 -3.809 1.00 0.00 H new ATOM 425 N PHE A 27 4.549 -7.857 -1.152 1.00 0.00 N ATOM 426 CA PHE A 27 4.425 -7.310 0.194 1.00 0.00 C ATOM 427 C PHE A 27 2.981 -7.382 0.672 1.00 0.00 C ATOM 428 O PHE A 27 2.723 -7.585 1.856 1.00 0.00 O ATOM 429 CB PHE A 27 4.912 -5.859 0.216 1.00 0.00 C ATOM 430 CG PHE A 27 4.963 -5.232 1.580 1.00 0.00 C ATOM 431 CD1 PHE A 27 5.095 -6.007 2.722 1.00 0.00 C ATOM 432 CD2 PHE A 27 4.893 -3.855 1.713 1.00 0.00 C ATOM 433 CE1 PHE A 27 5.155 -5.417 3.971 1.00 0.00 C ATOM 434 CE2 PHE A 27 4.950 -3.261 2.957 1.00 0.00 C ATOM 435 CZ PHE A 27 5.082 -4.041 4.087 1.00 0.00 C ATOM 0 H PHE A 27 4.349 -7.190 -1.897 1.00 0.00 H new ATOM 0 HA PHE A 27 5.042 -7.905 0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.908 -5.818 -0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.258 -5.261 -0.419 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.152 -7.082 2.635 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.793 -3.239 0.832 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.259 -6.030 4.854 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.891 -2.186 3.046 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.128 -3.577 5.061 1.00 0.00 H new ATOM 445 N LYS A 28 2.046 -7.210 -0.264 1.00 0.00 N ATOM 446 CA LYS A 28 0.615 -7.249 0.044 1.00 0.00 C ATOM 447 C LYS A 28 0.181 -6.018 0.832 1.00 0.00 C ATOM 448 O LYS A 28 -0.941 -5.956 1.331 1.00 0.00 O ATOM 449 CB LYS A 28 0.267 -8.508 0.841 1.00 0.00 C ATOM 450 CG LYS A 28 0.450 -9.794 0.055 1.00 0.00 C ATOM 451 CD LYS A 28 -0.763 -10.703 0.176 1.00 0.00 C ATOM 452 CE LYS A 28 -1.978 -10.106 -0.514 1.00 0.00 C ATOM 453 NZ LYS A 28 -3.218 -10.877 -0.221 1.00 0.00 N ATOM 0 H LYS A 28 2.256 -7.041 -1.248 1.00 0.00 H new ATOM 0 HA LYS A 28 0.081 -7.262 -0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.890 -8.546 1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.768 -8.441 1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.625 -9.558 -0.995 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.335 -10.318 0.415 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.536 -11.675 -0.262 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.988 -10.873 1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.108 -9.073 -0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.810 -10.084 -1.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.024 -10.438 -0.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.104 -11.856 -0.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.393 -10.876 0.804 1.00 0.00 H new ATOM 467 N LEU A 29 1.078 -5.045 0.955 1.00 0.00 N ATOM 468 CA LEU A 29 0.788 -3.827 1.702 1.00 0.00 C ATOM 469 C LEU A 29 1.040 -2.588 0.846 1.00 0.00 C ATOM 470 O LEU A 29 1.322 -2.695 -0.348 1.00 0.00 O ATOM 471 CB LEU A 29 1.661 -3.775 2.958 1.00 0.00 C ATOM 472 CG LEU A 29 1.196 -4.634 4.139 1.00 0.00 C ATOM 473 CD1 LEU A 29 0.805 -6.030 3.690 1.00 0.00 C ATOM 474 CD2 LEU A 29 2.294 -4.708 5.185 1.00 0.00 C ATOM 0 H LEU A 29 2.012 -5.077 0.547 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.264 -3.838 1.986 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.671 -4.083 2.687 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.722 -2.739 3.291 1.00 0.00 H new ATOM 0 HG LEU A 29 0.313 -4.165 4.573 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.480 -6.612 4.553 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.009 -5.965 2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.663 -6.517 3.226 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.958 -5.320 6.022 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.186 -5.153 4.745 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.527 -3.704 5.540 1.00 0.00 H new ATOM 486 N CYS A 30 0.943 -1.415 1.465 1.00 0.00 N ATOM 487 CA CYS A 30 1.169 -0.157 0.758 1.00 0.00 C ATOM 488 C CYS A 30 2.469 0.497 1.220 1.00 0.00 C ATOM 489 O CYS A 30 2.455 1.560 1.844 1.00 0.00 O ATOM 490 CB CYS A 30 -0.006 0.800 0.978 1.00 0.00 C ATOM 491 SG CYS A 30 -1.227 0.804 -0.373 1.00 0.00 S ATOM 0 H CYS A 30 0.710 -1.309 2.452 1.00 0.00 H new ATOM 0 HA CYS A 30 1.250 -0.377 -0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.509 0.532 1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.382 1.811 1.105 1.00 0.00 H new ATOM 496 N ASN A 31 3.591 -0.145 0.914 1.00 0.00 N ATOM 497 CA ASN A 31 4.899 0.373 1.300 1.00 0.00 C ATOM 498 C ASN A 31 5.165 1.730 0.657 1.00 0.00 C ATOM 499 O ASN A 31 4.618 2.047 -0.401 1.00 0.00 O ATOM 500 CB ASN A 31 5.999 -0.613 0.902 1.00 0.00 C ATOM 501 CG ASN A 31 6.053 -0.845 -0.596 1.00 0.00 C ATOM 502 OD1 ASN A 31 5.462 -0.096 -1.373 1.00 0.00 O ATOM 503 ND2 ASN A 31 6.764 -1.888 -1.007 1.00 0.00 N ATOM 0 H ASN A 31 3.621 -1.025 0.400 1.00 0.00 H new ATOM 0 HA ASN A 31 4.903 0.499 2.383 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.963 -0.235 1.243 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.832 -1.564 1.408 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.837 -2.095 -2.003 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.238 -2.482 -0.327 1.00 0.00 H new ATOM 510 N PHE A 32 6.014 2.527 1.299 1.00 0.00 N ATOM 511 CA PHE A 32 6.361 3.849 0.789 1.00 0.00 C ATOM 512 C PHE A 32 7.038 3.739 -0.574 1.00 0.00 C ATOM 513 O PHE A 32 7.073 2.664 -1.174 1.00 0.00 O ATOM 514 CB PHE A 32 7.285 4.568 1.776 1.00 0.00 C ATOM 515 CG PHE A 32 6.591 5.607 2.613 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.382 5.328 3.231 1.00 0.00 C ATOM 517 CD2 PHE A 32 7.153 6.862 2.786 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.748 6.281 4.005 1.00 0.00 C ATOM 519 CE2 PHE A 32 6.524 7.819 3.559 1.00 0.00 C ATOM 520 CZ PHE A 32 5.320 7.528 4.171 1.00 0.00 C ATOM 0 H PHE A 32 6.475 2.280 2.175 1.00 0.00 H new ATOM 0 HA PHE A 32 5.443 4.426 0.675 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.741 3.830 2.435 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.094 5.043 1.221 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.931 4.355 3.106 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.094 7.095 2.311 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.806 6.051 4.480 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.973 8.793 3.685 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.827 8.273 4.778 1.00 0.00 H new