USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 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 56:sc= -0.796 USER MOD Set 1.2: A 31 LYS NZ :NH3+ -133:sc= 0.816 (180deg=-0.261) USER MOD Single : A 1 ASP N :NH3+ 135:sc= 0.092 (180deg=-0.0452) USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= -0.03 (180deg=-0.336) USER MOD Single : A 13 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.33) USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00991) USER MOD Single : A 20 ASN : amide:sc= -0.981 K(o=-0.98,f=-0.016) USER MOD Single : A 27 HIS : no HD1:sc= -0.211 X(o=-0.21,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.488 11.279 -2.173 1.00 0.00 N ATOM 2 CA ASP A 1 -7.520 11.384 -1.083 1.00 0.00 C ATOM 3 C ASP A 1 -6.716 10.127 -1.062 1.00 0.00 C ATOM 4 O ASP A 1 -7.271 9.044 -1.233 1.00 0.00 O ATOM 5 CB ASP A 1 -8.221 11.595 0.259 1.00 0.00 C ATOM 6 CG ASP A 1 -9.002 12.876 0.298 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.130 12.915 -0.246 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.511 13.871 0.868 1.00 0.00 O ATOM 0 H1 ASP A 1 -9.421 11.598 -1.841 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.181 11.875 -2.968 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.552 10.289 -2.486 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.873 12.246 -1.245 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.891 10.757 0.452 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.479 11.600 1.057 1.00 0.00 H new ATOM 15 N CYS A 2 -5.435 10.241 -0.880 1.00 0.00 N ATOM 16 CA CYS A 2 -4.572 9.100 -0.938 1.00 0.00 C ATOM 17 C CYS A 2 -4.551 8.266 0.330 1.00 0.00 C ATOM 18 O CYS A 2 -4.141 8.728 1.406 1.00 0.00 O ATOM 19 CB CYS A 2 -3.160 9.479 -1.378 1.00 0.00 C ATOM 20 SG CYS A 2 -3.000 9.874 -3.169 1.00 0.00 S ATOM 0 H CYS A 2 -4.960 11.123 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.008 8.456 -1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.831 10.341 -0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.485 8.657 -1.138 1.00 0.00 H new ATOM 25 N LEU A 3 -5.029 7.043 0.196 1.00 0.00 N ATOM 26 CA LEU A 3 -4.961 6.066 1.253 1.00 0.00 C ATOM 27 C LEU A 3 -3.580 5.456 1.241 1.00 0.00 C ATOM 28 O LEU A 3 -2.993 5.243 0.160 1.00 0.00 O ATOM 29 CB LEU A 3 -5.979 4.941 1.033 1.00 0.00 C ATOM 30 CG LEU A 3 -7.448 5.333 0.957 1.00 0.00 C ATOM 31 CD1 LEU A 3 -8.301 4.097 0.733 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.878 6.052 2.221 1.00 0.00 C ATOM 0 H LEU A 3 -5.476 6.703 -0.655 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.179 6.558 2.201 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.719 4.427 0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.864 4.219 1.842 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.584 6.015 0.117 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.351 4.384 0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.008 3.617 -0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.157 3.401 1.559 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.931 6.323 2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.733 5.397 3.080 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.279 6.954 2.348 1.00 0.00 H new ATOM 44 N GLY A 4 -3.057 5.176 2.386 1.00 0.00 N ATOM 45 CA GLY A 4 -1.783 4.569 2.450 1.00 0.00 C ATOM 46 C GLY A 4 -0.923 5.156 3.517 1.00 0.00 C ATOM 47 O GLY A 4 -1.312 5.176 4.673 1.00 0.00 O ATOM 0 H GLY A 4 -3.497 5.360 3.288 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.902 3.501 2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.285 4.676 1.487 1.00 0.00 H new ATOM 51 N ALA A 5 0.231 5.650 3.114 1.00 0.00 N ATOM 52 CA ALA A 5 1.238 6.194 4.010 1.00 0.00 C ATOM 53 C ALA A 5 1.579 5.228 5.143 1.00 0.00 C ATOM 54 O ALA A 5 1.279 5.480 6.310 1.00 0.00 O ATOM 55 CB ALA A 5 0.872 7.582 4.523 1.00 0.00 C ATOM 0 H ALA A 5 0.503 5.686 2.132 1.00 0.00 H new ATOM 0 HA ALA A 5 2.146 6.317 3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.657 7.943 5.188 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.768 8.266 3.680 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.071 7.532 5.068 1.00 0.00 H new ATOM 61 N PHE A 6 2.090 4.057 4.751 1.00 0.00 N ATOM 62 CA PHE A 6 2.558 3.015 5.673 1.00 0.00 C ATOM 63 C PHE A 6 1.425 2.339 6.462 1.00 0.00 C ATOM 64 O PHE A 6 1.665 1.683 7.488 1.00 0.00 O ATOM 65 CB PHE A 6 3.670 3.541 6.595 1.00 0.00 C ATOM 66 CG PHE A 6 4.883 4.030 5.840 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.039 5.374 5.547 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.853 3.147 5.416 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.136 5.823 4.852 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.957 3.593 4.719 1.00 0.00 C ATOM 71 CZ PHE A 6 7.097 4.932 4.436 1.00 0.00 C ATOM 0 H PHE A 6 2.192 3.801 3.769 1.00 0.00 H new ATOM 0 HA PHE A 6 2.985 2.229 5.050 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.275 4.355 7.203 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.971 2.749 7.280 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.288 6.080 5.869 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.748 2.094 5.632 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.243 6.875 4.633 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.711 2.891 4.396 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.959 5.282 3.889 1.00 0.00 H new ATOM 81 N ARG A 7 0.205 2.473 5.973 1.00 0.00 N ATOM 82 CA ARG A 7 -0.928 1.752 6.544 1.00 0.00 C ATOM 83 C ARG A 7 -0.883 0.326 6.061 1.00 0.00 C ATOM 84 O ARG A 7 -0.624 0.095 4.874 1.00 0.00 O ATOM 85 CB ARG A 7 -2.256 2.403 6.153 1.00 0.00 C ATOM 86 CG ARG A 7 -2.664 3.589 7.018 1.00 0.00 C ATOM 87 CD ARG A 7 -3.158 3.133 8.385 1.00 0.00 C ATOM 88 NE ARG A 7 -4.348 2.264 8.262 1.00 0.00 N ATOM 89 CZ ARG A 7 -5.121 1.849 9.276 1.00 0.00 C ATOM 90 NH1 ARG A 7 -4.836 2.194 10.530 1.00 0.00 N ATOM 91 NH2 ARG A 7 -6.180 1.081 9.024 1.00 0.00 N ATOM 0 H ARG A 7 -0.031 3.073 5.182 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.859 1.782 7.631 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.192 2.732 5.116 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.042 1.649 6.200 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.815 4.261 7.141 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.448 4.155 6.516 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.363 2.594 8.901 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.401 4.003 8.995 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.603 1.953 7.325 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.024 2.779 10.726 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.430 1.873 11.295 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.398 0.812 8.065 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.772 0.762 9.790 1.00 0.00 H new ATOM 105 N LYS A 8 -1.092 -0.621 6.960 1.00 0.00 N ATOM 106 CA LYS A 8 -1.023 -2.028 6.604 1.00 0.00 C ATOM 107 C LYS A 8 -2.100 -2.424 5.619 1.00 0.00 C ATOM 108 O LYS A 8 -3.268 -2.003 5.733 1.00 0.00 O ATOM 109 CB LYS A 8 -0.959 -2.935 7.825 1.00 0.00 C ATOM 110 CG LYS A 8 0.307 -2.710 8.630 1.00 0.00 C ATOM 111 CD LYS A 8 0.444 -3.693 9.762 1.00 0.00 C ATOM 112 CE LYS A 8 1.694 -3.408 10.581 1.00 0.00 C ATOM 113 NZ LYS A 8 1.647 -2.075 11.219 1.00 0.00 N ATOM 0 H LYS A 8 -1.310 -0.442 7.940 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.077 -2.174 6.082 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.828 -2.755 8.457 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.007 -3.976 7.507 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.173 -2.792 7.973 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.306 -1.696 9.030 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.436 -3.640 10.403 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.488 -4.707 9.365 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.807 -4.173 11.349 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.571 -3.471 9.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.354 -2.029 11.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.854 -1.343 10.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.700 -1.913 11.616 1.00 0.00 H new ATOM 127 N CYS A 9 -1.704 -3.212 4.666 1.00 0.00 N ATOM 128 CA CYS A 9 -2.520 -3.504 3.517 1.00 0.00 C ATOM 129 C CYS A 9 -2.891 -4.979 3.400 1.00 0.00 C ATOM 130 O CYS A 9 -2.133 -5.876 3.816 1.00 0.00 O ATOM 131 CB CYS A 9 -1.732 -3.096 2.290 1.00 0.00 C ATOM 132 SG CYS A 9 -0.102 -3.915 2.176 1.00 0.00 S ATOM 0 H CYS A 9 -0.796 -3.677 4.660 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.457 -2.955 3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.313 -3.331 1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.589 -2.016 2.301 1.00 0.00 H new ATOM 137 N ILE A 10 -4.050 -5.217 2.824 1.00 0.00 N ATOM 138 CA ILE A 10 -4.529 -6.542 2.521 1.00 0.00 C ATOM 139 C ILE A 10 -4.283 -6.789 1.025 1.00 0.00 C ATOM 140 O ILE A 10 -4.919 -6.163 0.193 1.00 0.00 O ATOM 141 CB ILE A 10 -6.057 -6.656 2.807 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.385 -6.283 4.263 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.571 -8.052 2.488 1.00 0.00 C ATOM 144 CD1 ILE A 10 -5.703 -7.145 5.310 1.00 0.00 C ATOM 0 H ILE A 10 -4.696 -4.477 2.549 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.009 -7.273 3.140 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.564 -5.945 2.154 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.103 -5.243 4.429 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.464 -6.348 4.406 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.640 -8.103 2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.396 -8.272 1.435 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.046 -8.783 3.103 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.994 -6.808 6.305 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.003 -8.184 5.177 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.622 -7.063 5.201 1.00 0.00 H new ATOM 156 N PRO A 11 -3.339 -7.674 0.671 1.00 0.00 N ATOM 157 CA PRO A 11 -2.968 -7.945 -0.735 1.00 0.00 C ATOM 158 C PRO A 11 -4.140 -8.404 -1.626 1.00 0.00 C ATOM 159 O PRO A 11 -4.166 -8.110 -2.826 1.00 0.00 O ATOM 160 CB PRO A 11 -1.941 -9.073 -0.624 1.00 0.00 C ATOM 161 CG PRO A 11 -1.404 -8.974 0.757 1.00 0.00 C ATOM 162 CD PRO A 11 -2.528 -8.468 1.607 1.00 0.00 C ATOM 0 HA PRO A 11 -2.605 -7.034 -1.211 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.403 -10.045 -0.799 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.149 -8.959 -1.364 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.056 -9.945 1.110 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.551 -8.296 0.795 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.103 -9.286 2.041 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.162 -7.861 2.435 1.00 0.00 H new ATOM 170 N ASP A 12 -5.105 -9.112 -1.044 1.00 0.00 N ATOM 171 CA ASP A 12 -6.243 -9.634 -1.823 1.00 0.00 C ATOM 172 C ASP A 12 -7.277 -8.570 -2.146 1.00 0.00 C ATOM 173 O ASP A 12 -8.164 -8.794 -2.964 1.00 0.00 O ATOM 174 CB ASP A 12 -6.911 -10.850 -1.160 1.00 0.00 C ATOM 175 CG ASP A 12 -6.083 -12.113 -1.259 1.00 0.00 C ATOM 176 OD1 ASP A 12 -6.205 -12.846 -2.270 1.00 0.00 O ATOM 177 OD2 ASP A 12 -5.302 -12.416 -0.338 1.00 0.00 O ATOM 0 H ASP A 12 -5.130 -9.339 -0.050 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.809 -9.967 -2.766 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.097 -10.626 -0.109 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.881 -11.022 -1.626 1.00 0.00 H new ATOM 182 N ASN A 13 -7.157 -7.431 -1.514 1.00 0.00 N ATOM 183 CA ASN A 13 -8.025 -6.286 -1.757 1.00 0.00 C ATOM 184 C ASN A 13 -7.286 -5.025 -1.403 1.00 0.00 C ATOM 185 O ASN A 13 -7.511 -4.385 -0.363 1.00 0.00 O ATOM 186 CB ASN A 13 -9.423 -6.388 -1.071 1.00 0.00 C ATOM 187 CG ASN A 13 -9.393 -6.731 0.419 1.00 0.00 C ATOM 188 OD1 ASN A 13 -9.408 -7.903 0.788 1.00 0.00 O ATOM 189 ND2 ASN A 13 -9.365 -5.739 1.273 1.00 0.00 N ATOM 0 H ASN A 13 -6.445 -7.261 -0.803 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.266 -6.270 -2.820 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.943 -5.438 -1.199 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.010 -7.145 -1.590 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.355 -5.929 2.275 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.353 -4.776 0.936 1.00 0.00 H new ATOM 196 N ASP A 14 -6.330 -4.721 -2.234 1.00 0.00 N ATOM 197 CA ASP A 14 -5.440 -3.612 -2.002 1.00 0.00 C ATOM 198 C ASP A 14 -6.108 -2.282 -2.267 1.00 0.00 C ATOM 199 O ASP A 14 -6.527 -1.992 -3.395 1.00 0.00 O ATOM 200 CB ASP A 14 -4.180 -3.755 -2.845 1.00 0.00 C ATOM 201 CG ASP A 14 -3.231 -2.603 -2.650 1.00 0.00 C ATOM 202 OD1 ASP A 14 -2.686 -2.075 -3.651 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.018 -2.225 -1.512 1.00 0.00 O ATOM 0 H ASP A 14 -6.143 -5.235 -3.095 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.165 -3.631 -0.947 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.676 -4.686 -2.587 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.455 -3.823 -3.898 1.00 0.00 H new ATOM 208 N LYS A 15 -6.234 -1.503 -1.222 1.00 0.00 N ATOM 209 CA LYS A 15 -6.786 -0.183 -1.276 1.00 0.00 C ATOM 210 C LYS A 15 -5.779 0.837 -0.753 1.00 0.00 C ATOM 211 O LYS A 15 -5.707 1.109 0.455 1.00 0.00 O ATOM 212 CB LYS A 15 -8.112 -0.089 -0.503 1.00 0.00 C ATOM 213 CG LYS A 15 -9.249 -0.915 -1.106 1.00 0.00 C ATOM 214 CD LYS A 15 -10.519 -0.877 -0.247 1.00 0.00 C ATOM 215 CE LYS A 15 -11.092 0.537 -0.087 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.553 1.117 -1.369 1.00 0.00 N ATOM 0 H LYS A 15 -5.945 -1.783 -0.285 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.003 0.044 -2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.945 -0.416 0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.421 0.955 -0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.477 -0.540 -2.104 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.922 -1.948 -1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.275 -1.521 -0.697 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.297 -1.287 0.738 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.926 0.509 0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.331 1.186 0.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.976 2.051 -1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.744 1.218 -2.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.263 0.490 -1.799 1.00 0.00 H new ATOM 230 N CYS A 16 -4.962 1.325 -1.632 1.00 0.00 N ATOM 231 CA CYS A 16 -4.034 2.383 -1.332 1.00 0.00 C ATOM 232 C CYS A 16 -4.221 3.379 -2.468 1.00 0.00 C ATOM 233 O CYS A 16 -5.054 3.131 -3.347 1.00 0.00 O ATOM 234 CB CYS A 16 -2.569 1.868 -1.289 1.00 0.00 C ATOM 235 SG CYS A 16 -2.281 0.334 -0.309 1.00 0.00 S ATOM 0 H CYS A 16 -4.916 0.997 -2.597 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.220 2.820 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.237 1.690 -2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.938 2.659 -0.883 1.00 0.00 H new ATOM 240 N CYS A 17 -3.529 4.477 -2.472 1.00 0.00 N ATOM 241 CA CYS A 17 -3.704 5.448 -3.540 1.00 0.00 C ATOM 242 C CYS A 17 -2.919 5.022 -4.777 1.00 0.00 C ATOM 243 O CYS A 17 -1.786 5.444 -4.977 1.00 0.00 O ATOM 244 CB CYS A 17 -3.253 6.829 -3.076 1.00 0.00 C ATOM 245 SG CYS A 17 -3.782 8.241 -4.118 1.00 0.00 S ATOM 0 H CYS A 17 -2.842 4.733 -1.763 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.762 5.495 -3.799 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.626 6.990 -2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.165 6.833 -3.019 1.00 0.00 H new ATOM 250 N ARG A 18 -3.489 4.140 -5.570 1.00 0.00 N ATOM 251 CA ARG A 18 -2.830 3.681 -6.773 1.00 0.00 C ATOM 252 C ARG A 18 -2.903 4.758 -7.845 1.00 0.00 C ATOM 253 O ARG A 18 -3.838 5.552 -7.855 1.00 0.00 O ATOM 254 CB ARG A 18 -3.411 2.355 -7.286 1.00 0.00 C ATOM 255 CG ARG A 18 -3.132 1.157 -6.397 1.00 0.00 C ATOM 256 CD ARG A 18 -3.559 -0.127 -7.086 1.00 0.00 C ATOM 257 NE ARG A 18 -3.279 -1.322 -6.280 1.00 0.00 N ATOM 258 CZ ARG A 18 -3.354 -2.584 -6.718 1.00 0.00 C ATOM 259 NH1 ARG A 18 -3.744 -2.856 -7.958 1.00 0.00 N ATOM 260 NH2 ARG A 18 -3.047 -3.563 -5.898 1.00 0.00 N ATOM 0 H ARG A 18 -4.407 3.727 -5.403 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.785 3.489 -6.528 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.490 2.465 -7.397 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.007 2.156 -8.279 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.069 1.113 -6.159 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.666 1.265 -5.453 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.626 -0.081 -7.302 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.044 -0.210 -8.043 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.005 -1.178 -5.308 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.992 -2.097 -8.593 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.796 -3.824 -8.276 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.756 -3.356 -4.942 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.099 -4.531 -6.217 1.00 0.00 H new ATOM 274 N PRO A 19 -1.919 4.827 -8.755 1.00 0.00 N ATOM 275 CA PRO A 19 -0.784 3.899 -8.817 1.00 0.00 C ATOM 276 C PRO A 19 0.433 4.393 -8.032 1.00 0.00 C ATOM 277 O PRO A 19 1.536 3.885 -8.203 1.00 0.00 O ATOM 278 CB PRO A 19 -0.469 3.897 -10.309 1.00 0.00 C ATOM 279 CG PRO A 19 -0.785 5.287 -10.766 1.00 0.00 C ATOM 280 CD PRO A 19 -1.847 5.828 -9.833 1.00 0.00 C ATOM 0 HA PRO A 19 -1.017 2.926 -8.385 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.576 3.648 -10.493 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.071 3.159 -10.840 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.107 5.914 -10.740 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.142 5.283 -11.796 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.576 6.811 -9.447 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.805 5.938 -10.340 1.00 0.00 H new ATOM 288 N ASN A 20 0.221 5.363 -7.170 1.00 0.00 N ATOM 289 CA ASN A 20 1.307 5.975 -6.407 1.00 0.00 C ATOM 290 C ASN A 20 1.692 5.145 -5.209 1.00 0.00 C ATOM 291 O ASN A 20 2.866 5.039 -4.879 1.00 0.00 O ATOM 292 CB ASN A 20 0.950 7.405 -5.985 1.00 0.00 C ATOM 293 CG ASN A 20 0.789 8.354 -7.163 1.00 0.00 C ATOM 294 OD1 ASN A 20 -0.030 9.268 -7.121 1.00 0.00 O ATOM 295 ND2 ASN A 20 1.569 8.167 -8.207 1.00 0.00 N ATOM 0 H ASN A 20 -0.700 5.754 -6.973 1.00 0.00 H new ATOM 0 HA ASN A 20 2.174 6.019 -7.066 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.023 7.387 -5.412 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.727 7.786 -5.323 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.503 8.791 -9.011 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.240 7.398 -8.211 1.00 0.00 H new ATOM 302 N LEU A 21 0.712 4.569 -4.562 1.00 0.00 N ATOM 303 CA LEU A 21 0.941 3.707 -3.427 1.00 0.00 C ATOM 304 C LEU A 21 0.289 2.376 -3.672 1.00 0.00 C ATOM 305 O LEU A 21 -0.855 2.315 -4.132 1.00 0.00 O ATOM 306 CB LEU A 21 0.404 4.290 -2.101 1.00 0.00 C ATOM 307 CG LEU A 21 1.032 5.593 -1.590 1.00 0.00 C ATOM 308 CD1 LEU A 21 0.501 6.818 -2.314 1.00 0.00 C ATOM 309 CD2 LEU A 21 0.816 5.717 -0.110 1.00 0.00 C ATOM 0 H LEU A 21 -0.272 4.684 -4.807 1.00 0.00 H new ATOM 0 HA LEU A 21 2.021 3.605 -3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.667 4.457 -2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.527 3.532 -1.327 1.00 0.00 H new ATOM 0 HG LEU A 21 2.101 5.546 -1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.978 7.713 -1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.720 6.735 -3.378 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.577 6.887 -2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.264 6.644 0.247 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.253 5.726 0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.280 4.871 0.398 1.00 0.00 H new ATOM 321 N VAL A 22 1.003 1.323 -3.377 1.00 0.00 N ATOM 322 CA VAL A 22 0.516 -0.032 -3.566 1.00 0.00 C ATOM 323 C VAL A 22 0.907 -0.844 -2.338 1.00 0.00 C ATOM 324 O VAL A 22 1.912 -0.508 -1.661 1.00 0.00 O ATOM 325 CB VAL A 22 1.152 -0.701 -4.847 1.00 0.00 C ATOM 326 CG1 VAL A 22 0.591 -2.097 -5.098 1.00 0.00 C ATOM 327 CG2 VAL A 22 0.960 0.162 -6.084 1.00 0.00 C ATOM 0 H VAL A 22 1.948 1.374 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.565 -0.006 -3.702 1.00 0.00 H new ATOM 0 HB VAL A 22 2.220 -0.792 -4.648 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.055 -2.521 -5.988 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.803 -2.734 -4.240 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.487 -2.035 -5.246 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.411 -0.331 -6.945 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.105 0.307 -6.265 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.437 1.130 -5.930 1.00 0.00 H new ATOM 337 N CYS A 23 0.112 -1.850 -2.003 1.00 0.00 N ATOM 338 CA CYS A 23 0.431 -2.754 -0.919 1.00 0.00 C ATOM 339 C CYS A 23 1.751 -3.430 -1.172 1.00 0.00 C ATOM 340 O CYS A 23 1.895 -4.205 -2.122 1.00 0.00 O ATOM 341 CB CYS A 23 -0.633 -3.841 -0.779 1.00 0.00 C ATOM 342 SG CYS A 23 -0.284 -5.068 0.532 1.00 0.00 S ATOM 0 H CYS A 23 -0.768 -2.058 -2.476 1.00 0.00 H new ATOM 0 HA CYS A 23 0.475 -2.161 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.594 -3.369 -0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.732 -4.362 -1.731 1.00 0.00 H new ATOM 347 N SER A 24 2.735 -3.099 -0.396 1.00 0.00 N ATOM 348 CA SER A 24 3.950 -3.779 -0.461 1.00 0.00 C ATOM 349 C SER A 24 3.864 -4.950 0.477 1.00 0.00 C ATOM 350 O SER A 24 3.913 -4.793 1.680 1.00 0.00 O ATOM 351 CB SER A 24 5.036 -2.825 -0.110 1.00 0.00 C ATOM 352 OG SER A 24 4.996 -1.764 -1.034 1.00 0.00 O ATOM 0 H SER A 24 2.700 -2.348 0.293 1.00 0.00 H new ATOM 0 HA SER A 24 4.168 -4.164 -1.457 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.902 -2.452 0.905 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.005 -3.322 -0.142 1.00 0.00 H new ATOM 0 HG SER A 24 4.101 -1.364 -1.035 1.00 0.00 H new ATOM 358 N ARG A 25 3.669 -6.108 -0.098 1.00 0.00 N ATOM 359 CA ARG A 25 3.408 -7.332 0.631 1.00 0.00 C ATOM 360 C ARG A 25 4.525 -7.689 1.591 1.00 0.00 C ATOM 361 O ARG A 25 4.256 -8.066 2.730 1.00 0.00 O ATOM 362 CB ARG A 25 3.113 -8.473 -0.340 1.00 0.00 C ATOM 363 CG ARG A 25 1.925 -8.174 -1.239 1.00 0.00 C ATOM 364 CD ARG A 25 1.631 -9.295 -2.210 1.00 0.00 C ATOM 365 NE ARG A 25 0.520 -8.930 -3.102 1.00 0.00 N ATOM 366 CZ ARG A 25 -0.142 -9.755 -3.919 1.00 0.00 C ATOM 367 NH1 ARG A 25 0.153 -11.037 -3.954 1.00 0.00 N ATOM 368 NH2 ARG A 25 -1.110 -9.283 -4.695 1.00 0.00 N ATOM 0 H ARG A 25 3.687 -6.234 -1.110 1.00 0.00 H new ATOM 0 HA ARG A 25 2.525 -7.164 1.248 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.993 -8.660 -0.955 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.918 -9.385 0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.045 -7.993 -0.622 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.118 -7.257 -1.796 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.521 -9.515 -2.800 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.380 -10.203 -1.661 1.00 0.00 H new ATOM 0 HE ARG A 25 0.226 -7.953 -3.097 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.891 -11.407 -3.355 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.356 -11.661 -4.580 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.348 -8.292 -4.667 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.616 -9.912 -5.319 1.00 0.00 H new ATOM 382 N LEU A 26 5.757 -7.493 1.162 1.00 0.00 N ATOM 383 CA LEU A 26 6.920 -7.822 1.986 1.00 0.00 C ATOM 384 C LEU A 26 7.062 -6.838 3.140 1.00 0.00 C ATOM 385 O LEU A 26 7.503 -7.195 4.242 1.00 0.00 O ATOM 386 CB LEU A 26 8.200 -7.811 1.154 1.00 0.00 C ATOM 387 CG LEU A 26 8.248 -8.740 -0.056 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.585 -8.605 -0.754 1.00 0.00 C ATOM 389 CD2 LEU A 26 8.011 -10.182 0.358 1.00 0.00 C ATOM 0 H LEU A 26 5.986 -7.107 0.246 1.00 0.00 H new ATOM 0 HA LEU A 26 6.764 -8.824 2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.369 -6.792 0.806 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.033 -8.066 1.810 1.00 0.00 H new ATOM 0 HG LEU A 26 7.454 -8.453 -0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.614 -9.270 -1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.720 -7.575 -1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.385 -8.872 -0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.050 -10.824 -0.522 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.781 -10.489 1.066 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.031 -10.269 0.828 1.00 0.00 H new ATOM 401 N HIS A 27 6.679 -5.611 2.898 1.00 0.00 N ATOM 402 CA HIS A 27 6.769 -4.578 3.913 1.00 0.00 C ATOM 403 C HIS A 27 5.539 -4.596 4.808 1.00 0.00 C ATOM 404 O HIS A 27 5.611 -4.234 5.969 1.00 0.00 O ATOM 405 CB HIS A 27 6.997 -3.196 3.283 1.00 0.00 C ATOM 406 CG HIS A 27 8.322 -3.064 2.577 1.00 0.00 C ATOM 407 ND1 HIS A 27 9.516 -2.852 3.225 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.630 -3.151 1.257 1.00 0.00 C ATOM 409 CE1 HIS A 27 10.489 -2.821 2.311 1.00 0.00 C ATOM 410 NE2 HIS A 27 10.008 -2.994 1.098 1.00 0.00 N ATOM 0 H HIS A 27 6.300 -5.296 2.005 1.00 0.00 H new ATOM 0 HA HIS A 27 7.636 -4.789 4.539 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.195 -2.993 2.573 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.933 -2.436 4.062 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.922 -3.315 0.458 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.535 -2.673 2.538 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.533 -3.010 0.224 1.00 0.00 H new ATOM 418 N ARG A 28 4.432 -5.075 4.238 1.00 0.00 N ATOM 419 CA ARG A 28 3.130 -5.252 4.900 1.00 0.00 C ATOM 420 C ARG A 28 2.288 -3.993 4.928 1.00 0.00 C ATOM 421 O ARG A 28 1.224 -3.968 5.540 1.00 0.00 O ATOM 422 CB ARG A 28 3.243 -5.919 6.294 1.00 0.00 C ATOM 423 CG ARG A 28 3.693 -7.384 6.253 1.00 0.00 C ATOM 424 CD ARG A 28 2.576 -8.324 5.786 1.00 0.00 C ATOM 425 NE ARG A 28 2.024 -7.970 4.463 1.00 0.00 N ATOM 426 CZ ARG A 28 0.729 -7.665 4.246 1.00 0.00 C ATOM 427 NH1 ARG A 28 -0.183 -7.961 5.162 1.00 0.00 N ATOM 428 NH2 ARG A 28 0.345 -7.119 3.099 1.00 0.00 N ATOM 0 H ARG A 28 4.413 -5.364 3.260 1.00 0.00 H new ATOM 0 HA ARG A 28 2.587 -5.955 4.268 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.948 -5.351 6.901 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.275 -5.861 6.792 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.549 -7.480 5.585 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.028 -7.687 7.245 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.961 -9.343 5.750 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.772 -8.313 6.521 1.00 0.00 H new ATOM 0 HE ARG A 28 2.660 -7.955 3.666 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.096 -8.419 6.030 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.163 -7.731 4.999 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.032 -6.926 2.371 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.638 -6.892 2.946 1.00 0.00 H new ATOM 442 N TRP A 29 2.707 -2.989 4.195 1.00 0.00 N ATOM 443 CA TRP A 29 1.997 -1.725 4.187 1.00 0.00 C ATOM 444 C TRP A 29 1.921 -1.081 2.809 1.00 0.00 C ATOM 445 O TRP A 29 2.629 -1.478 1.872 1.00 0.00 O ATOM 446 CB TRP A 29 2.601 -0.746 5.212 1.00 0.00 C ATOM 447 CG TRP A 29 4.096 -0.569 5.117 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.813 -0.033 4.080 1.00 0.00 C ATOM 449 CD2 TRP A 29 5.050 -0.909 6.126 1.00 0.00 C ATOM 450 NE1 TRP A 29 6.156 -0.053 4.375 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.325 -0.582 5.630 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.949 -1.472 7.402 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.485 -0.799 6.367 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.100 -1.683 8.132 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.352 -1.349 7.611 1.00 0.00 C ATOM 0 H TRP A 29 3.533 -3.019 3.597 1.00 0.00 H new ATOM 0 HA TRP A 29 0.971 -1.955 4.476 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.126 0.227 5.087 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.354 -1.095 6.215 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.386 0.349 3.165 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.904 0.272 3.762 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.985 -1.737 7.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.456 -0.542 5.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.032 -2.113 9.121 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.236 -1.530 8.205 1.00 0.00 H new ATOM 466 N CYS A 30 1.053 -0.089 2.703 1.00 0.00 N ATOM 467 CA CYS A 30 0.910 0.716 1.505 1.00 0.00 C ATOM 468 C CYS A 30 2.106 1.618 1.412 1.00 0.00 C ATOM 469 O CYS A 30 2.241 2.560 2.220 1.00 0.00 O ATOM 470 CB CYS A 30 -0.318 1.635 1.611 1.00 0.00 C ATOM 471 SG CYS A 30 -1.961 0.855 1.628 1.00 0.00 S ATOM 0 H CYS A 30 0.421 0.182 3.456 1.00 0.00 H new ATOM 0 HA CYS A 30 0.810 0.052 0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.218 2.225 2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.287 2.333 0.775 1.00 0.00 H new ATOM 476 N LYS A 31 2.979 1.355 0.485 1.00 0.00 N ATOM 477 CA LYS A 31 4.132 2.181 0.358 1.00 0.00 C ATOM 478 C LYS A 31 4.053 2.877 -0.977 1.00 0.00 C ATOM 479 O LYS A 31 3.261 2.476 -1.842 1.00 0.00 O ATOM 480 CB LYS A 31 5.445 1.367 0.509 1.00 0.00 C ATOM 481 CG LYS A 31 6.127 0.970 -0.794 1.00 0.00 C ATOM 482 CD LYS A 31 7.418 0.216 -0.545 1.00 0.00 C ATOM 483 CE LYS A 31 8.102 -0.154 -1.855 1.00 0.00 C ATOM 484 NZ LYS A 31 7.242 -0.994 -2.719 1.00 0.00 N ATOM 0 H LYS A 31 2.913 0.587 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 31 4.151 2.919 1.160 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.148 1.952 1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.227 0.461 1.075 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.452 0.350 -1.384 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.335 1.864 -1.382 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.089 0.828 0.058 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.210 -0.688 0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.373 0.756 -2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.029 -0.686 -1.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.792 -1.801 -3.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.432 -1.343 -2.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.897 -0.428 -3.521 1.00 0.00 H new ATOM 498 N TYR A 32 4.842 3.881 -1.141 1.00 0.00 N ATOM 499 CA TYR A 32 4.871 4.629 -2.356 1.00 0.00 C ATOM 500 C TYR A 32 5.717 3.886 -3.363 1.00 0.00 C ATOM 501 O TYR A 32 6.692 3.226 -2.992 1.00 0.00 O ATOM 502 CB TYR A 32 5.464 6.029 -2.104 1.00 0.00 C ATOM 503 CG TYR A 32 4.660 6.895 -1.147 1.00 0.00 C ATOM 504 CD1 TYR A 32 3.883 7.935 -1.623 1.00 0.00 C ATOM 505 CD2 TYR A 32 4.670 6.662 0.227 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.140 8.718 -0.770 1.00 0.00 C ATOM 507 CE2 TYR A 32 3.928 7.444 1.087 1.00 0.00 C ATOM 508 CZ TYR A 32 3.163 8.468 0.583 1.00 0.00 C ATOM 509 OH TYR A 32 2.414 9.237 1.427 1.00 0.00 O ATOM 0 H TYR A 32 5.494 4.212 -0.430 1.00 0.00 H new ATOM 0 HA TYR A 32 3.857 4.747 -2.738 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.474 5.916 -1.709 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.551 6.549 -3.058 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.859 8.136 -2.684 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.269 5.856 0.625 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.540 9.527 -1.161 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.948 7.253 2.150 1.00 0.00 H new ATOM 0 HH TYR A 32 2.541 8.930 2.349 1.00 0.00 H new ATOM 519 N VAL A 33 5.349 3.955 -4.613 1.00 0.00 N ATOM 520 CA VAL A 33 6.151 3.360 -5.666 1.00 0.00 C ATOM 521 C VAL A 33 7.392 4.234 -5.869 1.00 0.00 C ATOM 522 O VAL A 33 8.418 3.798 -6.391 1.00 0.00 O ATOM 523 CB VAL A 33 5.340 3.212 -6.989 1.00 0.00 C ATOM 524 CG1 VAL A 33 6.159 2.513 -8.072 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.058 2.439 -6.732 1.00 0.00 C ATOM 0 H VAL A 33 4.499 4.417 -4.936 1.00 0.00 H new ATOM 0 HA VAL A 33 6.450 2.353 -5.375 1.00 0.00 H new ATOM 0 HB VAL A 33 5.096 4.213 -7.344 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.563 2.427 -8.980 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.057 3.094 -8.281 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.443 1.518 -7.728 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.499 2.341 -7.663 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.301 1.448 -6.349 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.452 2.972 -5.999 1.00 0.00 H new ATOM 535 N PHE A 34 7.292 5.458 -5.416 1.00 0.00 N ATOM 536 CA PHE A 34 8.393 6.366 -5.442 1.00 0.00 C ATOM 537 C PHE A 34 9.060 6.314 -4.074 1.00 0.00 C ATOM 538 O PHE A 34 9.946 5.467 -3.854 1.00 0.00 O ATOM 539 CB PHE A 34 7.920 7.797 -5.724 1.00 0.00 C ATOM 540 CG PHE A 34 7.063 7.955 -6.943 1.00 0.00 C ATOM 541 CD1 PHE A 34 5.753 8.390 -6.823 1.00 0.00 C ATOM 542 CD2 PHE A 34 7.558 7.676 -8.200 1.00 0.00 C ATOM 543 CE1 PHE A 34 4.956 8.544 -7.936 1.00 0.00 C ATOM 544 CE2 PHE A 34 6.765 7.826 -9.317 1.00 0.00 C ATOM 545 CZ PHE A 34 5.464 8.262 -9.187 1.00 0.00 C ATOM 546 OXT PHE A 34 8.659 7.098 -3.178 1.00 0.00 O ATOM 0 H PHE A 34 6.437 5.847 -5.018 1.00 0.00 H new ATOM 0 HA PHE A 34 9.086 6.082 -6.234 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.363 8.156 -4.858 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.795 8.438 -5.829 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.352 8.611 -5.845 1.00 0.00 H new ATOM 0 HD2 PHE A 34 8.577 7.337 -8.310 1.00 0.00 H new ATOM 0 HE1 PHE A 34 3.937 8.884 -7.829 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.163 7.602 -10.295 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.844 8.383 -10.063 1.00 0.00 H new TER 556 PHE A 34