USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 285 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 23 GLN : amide:sc= -5.09! C(o=-5.4!,f=-17!) USER MOD Set 1.2: A 27 LYS NZ :NH3+ -148:sc= -0.313 (180deg=-1.84!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.143 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 178:sc= -8.87! (180deg=-9.29!) USER MOD Single : A 33 SER OG : rot -100:sc= -2.35 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 4 -2.195 6.275 -1.037 1.00 0.00 N ATOM 40 CA LEU A 4 -3.572 5.711 -0.950 1.00 0.00 C ATOM 41 C LEU A 4 -3.673 4.423 -1.765 1.00 0.00 C ATOM 42 O LEU A 4 -2.911 4.189 -2.681 1.00 0.00 O ATOM 43 CB LEU A 4 -4.481 6.790 -1.534 1.00 0.00 C ATOM 44 CG LEU A 4 -4.163 6.979 -3.018 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.418 6.714 -3.850 1.00 0.00 C ATOM 46 CD2 LEU A 4 -3.689 8.414 -3.256 1.00 0.00 C ATOM 0 HA LEU A 4 -3.848 5.457 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.526 6.507 -1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.339 7.729 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.380 6.281 -3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.189 6.849 -4.907 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.758 5.692 -3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.203 7.411 -3.557 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.462 8.551 -4.313 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.474 9.110 -2.960 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.793 8.604 -2.665 1.00 0.00 H new ATOM 58 N ASP A 5 -4.609 3.586 -1.426 1.00 0.00 N ATOM 59 CA ASP A 5 -4.775 2.302 -2.160 1.00 0.00 C ATOM 60 C ASP A 5 -5.453 2.538 -3.512 1.00 0.00 C ATOM 61 O ASP A 5 -6.358 3.339 -3.630 1.00 0.00 O ATOM 62 CB ASP A 5 -5.671 1.461 -1.256 1.00 0.00 C ATOM 63 CG ASP A 5 -6.970 2.217 -0.974 1.00 0.00 C ATOM 64 OD1 ASP A 5 -7.002 2.967 -0.013 1.00 0.00 O ATOM 65 OD2 ASP A 5 -7.914 2.031 -1.725 1.00 0.00 O ATOM 0 H ASP A 5 -5.272 3.736 -0.666 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.821 1.818 -2.370 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.891 0.505 -1.732 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.156 1.240 -0.321 1.00 0.00 H new ATOM 70 N ARG A 6 -5.018 1.852 -4.536 1.00 0.00 N ATOM 71 CA ARG A 6 -5.635 2.046 -5.876 1.00 0.00 C ATOM 72 C ARG A 6 -6.635 0.929 -6.190 1.00 0.00 C ATOM 73 O ARG A 6 -7.288 0.943 -7.214 1.00 0.00 O ATOM 74 CB ARG A 6 -4.460 1.996 -6.842 1.00 0.00 C ATOM 75 CG ARG A 6 -4.088 3.417 -7.250 1.00 0.00 C ATOM 76 CD ARG A 6 -3.010 3.965 -6.313 1.00 0.00 C ATOM 77 NE ARG A 6 -2.178 4.851 -7.176 1.00 0.00 N ATOM 78 CZ ARG A 6 -1.461 5.807 -6.645 1.00 0.00 C ATOM 79 NH1 ARG A 6 -1.437 5.969 -5.349 1.00 0.00 N ATOM 80 NH2 ARG A 6 -0.762 6.597 -7.413 1.00 0.00 N ATOM 0 H ARG A 6 -4.263 1.167 -4.500 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.194 2.980 -5.940 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.608 1.505 -6.372 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.722 1.409 -7.722 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.727 3.426 -8.278 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.970 4.057 -7.216 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.450 4.519 -5.483 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.415 3.161 -5.880 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.168 4.711 -8.186 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.979 5.349 -4.747 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.876 6.716 -4.939 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.776 6.468 -8.425 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.202 7.344 -7.002 1.00 0.00 H new ATOM 94 N ILE A 7 -6.764 -0.040 -5.328 1.00 0.00 N ATOM 95 CA ILE A 7 -7.728 -1.148 -5.604 1.00 0.00 C ATOM 96 C ILE A 7 -8.519 -1.482 -4.340 1.00 0.00 C ATOM 97 O ILE A 7 -8.878 -0.613 -3.571 1.00 0.00 O ATOM 98 CB ILE A 7 -6.884 -2.358 -6.019 1.00 0.00 C ATOM 99 CG1 ILE A 7 -5.618 -1.912 -6.751 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.705 -3.252 -6.948 1.00 0.00 C ATOM 101 CD1 ILE A 7 -4.708 -3.121 -6.934 1.00 0.00 C ATOM 0 H ILE A 7 -6.250 -0.116 -4.450 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.439 -0.868 -6.381 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.598 -2.905 -5.120 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.873 -1.481 -7.719 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.106 -1.136 -6.182 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.108 -4.114 -7.245 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.600 -3.593 -6.428 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.994 -2.688 -7.835 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.800 -2.817 -7.455 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.447 -3.531 -5.958 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.226 -3.881 -7.519 1.00 0.00 H new ATOM 113 N PHE A 8 -8.796 -2.739 -4.121 1.00 0.00 N ATOM 114 CA PHE A 8 -9.562 -3.129 -2.909 1.00 0.00 C ATOM 115 C PHE A 8 -9.027 -4.450 -2.348 1.00 0.00 C ATOM 116 O PHE A 8 -9.751 -5.214 -1.741 1.00 0.00 O ATOM 117 CB PHE A 8 -10.999 -3.299 -3.393 1.00 0.00 C ATOM 118 CG PHE A 8 -11.835 -2.131 -2.926 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.797 -0.919 -3.625 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.651 -2.263 -1.797 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.577 0.161 -3.195 1.00 0.00 C ATOM 122 CE2 PHE A 8 -13.430 -1.183 -1.366 1.00 0.00 C ATOM 123 CZ PHE A 8 -13.393 0.029 -2.064 1.00 0.00 C ATOM 0 H PHE A 8 -8.524 -3.510 -4.730 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.482 -2.390 -2.112 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.021 -3.363 -4.481 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.414 -4.232 -3.010 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.166 -0.817 -4.496 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.680 -3.198 -1.258 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.550 1.096 -3.735 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.060 -1.285 -0.495 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.993 0.863 -1.731 1.00 0.00 H new ATOM 133 N VAL A 9 -7.768 -4.725 -2.548 1.00 0.00 N ATOM 134 CA VAL A 9 -7.192 -5.997 -2.026 1.00 0.00 C ATOM 135 C VAL A 9 -5.903 -5.721 -1.251 1.00 0.00 C ATOM 136 O VAL A 9 -5.120 -6.614 -0.996 1.00 0.00 O ATOM 137 CB VAL A 9 -6.898 -6.841 -3.265 1.00 0.00 C ATOM 138 CG1 VAL A 9 -8.172 -6.991 -4.097 1.00 0.00 C ATOM 139 CG2 VAL A 9 -5.816 -6.154 -4.102 1.00 0.00 C ATOM 0 H VAL A 9 -7.113 -4.125 -3.050 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.872 -6.502 -1.340 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.550 -7.828 -2.959 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.961 -7.593 -4.981 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.941 -7.480 -3.500 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.524 -6.006 -4.405 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.604 -6.754 -4.987 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.164 -5.167 -4.408 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -4.908 -6.050 -3.508 1.00 0.00 H new ATOM 149 N CYS A 10 -5.675 -4.495 -0.872 1.00 0.00 N ATOM 150 CA CYS A 10 -4.432 -4.177 -0.110 1.00 0.00 C ATOM 151 C CYS A 10 -4.338 -5.086 1.118 1.00 0.00 C ATOM 152 O CYS A 10 -3.263 -5.429 1.570 1.00 0.00 O ATOM 153 CB CYS A 10 -4.577 -2.718 0.325 1.00 0.00 C ATOM 154 SG CYS A 10 -4.982 -1.679 -1.101 1.00 0.00 S ATOM 0 H CYS A 10 -6.290 -3.702 -1.055 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.533 -4.330 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.358 -2.632 1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.650 -2.374 0.784 1.00 0.00 H new ATOM 159 N THR A 11 -5.461 -5.472 1.661 1.00 0.00 N ATOM 160 CA THR A 11 -5.449 -6.357 2.861 1.00 0.00 C ATOM 161 C THR A 11 -5.260 -7.816 2.438 1.00 0.00 C ATOM 162 O THR A 11 -4.470 -8.541 3.010 1.00 0.00 O ATOM 163 CB THR A 11 -6.821 -6.161 3.510 1.00 0.00 C ATOM 164 OG1 THR A 11 -7.458 -5.025 2.941 1.00 0.00 O ATOM 165 CG2 THR A 11 -6.649 -5.952 5.015 1.00 0.00 C ATOM 0 H THR A 11 -6.388 -5.212 1.324 1.00 0.00 H new ATOM 0 HA THR A 11 -4.636 -6.116 3.545 1.00 0.00 H new ATOM 0 HB THR A 11 -7.435 -7.045 3.335 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.337 -4.901 3.356 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.626 -5.812 5.477 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.163 -6.825 5.450 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.035 -5.069 5.192 1.00 0.00 H new ATOM 173 N SER A 12 -5.976 -8.250 1.436 1.00 0.00 N ATOM 174 CA SER A 12 -5.832 -9.660 0.974 1.00 0.00 C ATOM 175 C SER A 12 -4.403 -9.898 0.483 1.00 0.00 C ATOM 176 O SER A 12 -3.840 -10.959 0.668 1.00 0.00 O ATOM 177 CB SER A 12 -6.826 -9.808 -0.176 1.00 0.00 C ATOM 178 OG SER A 12 -7.504 -11.052 -0.054 1.00 0.00 O ATOM 0 H SER A 12 -6.653 -7.690 0.918 1.00 0.00 H new ATOM 0 HA SER A 12 -6.026 -10.381 1.768 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.543 -8.987 -0.160 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.304 -9.757 -1.132 1.00 0.00 H new ATOM 0 HG SER A 12 -8.144 -11.149 -0.790 1.00 0.00 H new ATOM 184 N TRP A 13 -3.810 -8.914 -0.134 1.00 0.00 N ATOM 185 CA TRP A 13 -2.414 -9.079 -0.628 1.00 0.00 C ATOM 186 C TRP A 13 -1.460 -9.194 0.562 1.00 0.00 C ATOM 187 O TRP A 13 -0.761 -10.176 0.716 1.00 0.00 O ATOM 188 CB TRP A 13 -2.124 -7.814 -1.445 1.00 0.00 C ATOM 189 CG TRP A 13 -2.547 -8.015 -2.872 1.00 0.00 C ATOM 190 CD1 TRP A 13 -2.841 -9.210 -3.442 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.727 -7.012 -3.919 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.184 -9.004 -4.764 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.131 -7.671 -5.106 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.582 -5.610 -3.959 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.379 -6.969 -6.285 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -2.833 -4.902 -5.146 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.231 -5.580 -6.305 1.00 0.00 C ATOM 0 H TRP A 13 -4.231 -8.003 -0.318 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.284 -9.978 -1.231 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.655 -6.964 -1.016 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.060 -7.579 -1.402 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.812 -10.167 -2.943 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.445 -9.749 -5.409 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.276 -5.077 -3.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.684 -7.496 -7.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.718 -3.828 -5.165 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.423 -5.029 -7.214 1.00 0.00 H new ATOM 208 N ALA A 14 -1.433 -8.207 1.412 1.00 0.00 N ATOM 209 CA ALA A 14 -0.530 -8.272 2.597 1.00 0.00 C ATOM 210 C ALA A 14 -0.917 -9.463 3.481 1.00 0.00 C ATOM 211 O ALA A 14 -0.167 -9.882 4.338 1.00 0.00 O ATOM 212 CB ALA A 14 -0.756 -6.955 3.339 1.00 0.00 C ATOM 0 H ALA A 14 -1.995 -7.359 1.339 1.00 0.00 H new ATOM 0 HA ALA A 14 0.515 -8.405 2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.125 -6.925 4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.502 -6.121 2.685 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.802 -6.879 3.635 1.00 0.00 H new ATOM 218 N ARG A 15 -2.086 -10.005 3.275 1.00 0.00 N ATOM 219 CA ARG A 15 -2.531 -11.167 4.098 1.00 0.00 C ATOM 220 C ARG A 15 -1.629 -12.382 3.848 1.00 0.00 C ATOM 221 O ARG A 15 -1.656 -13.347 4.586 1.00 0.00 O ATOM 222 CB ARG A 15 -3.956 -11.458 3.625 1.00 0.00 C ATOM 223 CG ARG A 15 -4.939 -11.239 4.777 1.00 0.00 C ATOM 224 CD ARG A 15 -5.927 -12.407 4.831 1.00 0.00 C ATOM 225 NE ARG A 15 -7.163 -11.892 4.181 1.00 0.00 N ATOM 226 CZ ARG A 15 -8.045 -12.723 3.692 1.00 0.00 C ATOM 227 NH1 ARG A 15 -7.850 -14.013 3.771 1.00 0.00 N ATOM 228 NH2 ARG A 15 -9.127 -12.262 3.124 1.00 0.00 N ATOM 0 H ARG A 15 -2.754 -9.693 2.571 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.484 -10.955 5.166 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.211 -10.808 2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.027 -12.484 3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.399 -11.161 5.721 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.476 -10.300 4.638 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.538 -13.279 4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.120 -12.715 5.859 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.322 -10.887 4.117 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.006 -14.375 4.216 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.541 -14.658 3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.282 -11.256 3.063 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.817 -12.908 2.741 1.00 0.00 H new ATOM 242 N LYS A 16 -0.838 -12.348 2.810 1.00 0.00 N ATOM 243 CA LYS A 16 0.053 -13.507 2.516 1.00 0.00 C ATOM 244 C LYS A 16 1.511 -13.049 2.401 1.00 0.00 C ATOM 245 O LYS A 16 2.420 -13.851 2.354 1.00 0.00 O ATOM 246 CB LYS A 16 -0.438 -14.050 1.175 1.00 0.00 C ATOM 247 CG LYS A 16 -0.059 -13.072 0.061 1.00 0.00 C ATOM 248 CD LYS A 16 -1.286 -12.788 -0.806 1.00 0.00 C ATOM 249 CE LYS A 16 -1.413 -13.873 -1.877 1.00 0.00 C ATOM 250 NZ LYS A 16 -1.937 -13.168 -3.079 1.00 0.00 N ATOM 0 H LYS A 16 -0.770 -11.570 2.154 1.00 0.00 H new ATOM 0 HA LYS A 16 0.019 -14.259 3.304 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.004 -15.027 0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.519 -14.189 1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.319 -12.144 0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.742 -13.491 -0.549 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.184 -12.764 -0.188 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.195 -11.808 -1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.450 -14.340 -2.082 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.090 -14.665 -1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.051 -13.848 -3.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.858 -12.739 -2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.269 -12.424 -3.364 1.00 0.00 H new ATOM 264 N GLY A 17 1.737 -11.764 2.351 1.00 0.00 N ATOM 265 CA GLY A 17 3.134 -11.258 2.236 1.00 0.00 C ATOM 266 C GLY A 17 3.323 -10.590 0.872 1.00 0.00 C ATOM 267 O GLY A 17 4.430 -10.419 0.401 1.00 0.00 O ATOM 0 H GLY A 17 1.015 -11.044 2.385 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.341 -10.545 3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.841 -12.080 2.352 1.00 0.00 H new ATOM 271 N PHE A 18 2.250 -10.211 0.236 1.00 0.00 N ATOM 272 CA PHE A 18 2.361 -9.553 -1.097 1.00 0.00 C ATOM 273 C PHE A 18 3.122 -8.229 -0.969 1.00 0.00 C ATOM 274 O PHE A 18 3.684 -7.730 -1.924 1.00 0.00 O ATOM 275 CB PHE A 18 0.916 -9.297 -1.518 1.00 0.00 C ATOM 276 CG PHE A 18 0.799 -9.324 -3.023 1.00 0.00 C ATOM 277 CD1 PHE A 18 1.321 -10.399 -3.752 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.158 -8.274 -3.690 1.00 0.00 C ATOM 279 CE1 PHE A 18 1.203 -10.421 -5.148 1.00 0.00 C ATOM 280 CE2 PHE A 18 0.038 -8.296 -5.084 1.00 0.00 C ATOM 281 CZ PHE A 18 0.559 -9.369 -5.813 1.00 0.00 C ATOM 0 H PHE A 18 1.298 -10.329 0.582 1.00 0.00 H new ATOM 0 HA PHE A 18 2.902 -10.162 -1.821 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.263 -10.053 -1.082 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.584 -8.331 -1.137 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.814 -11.211 -3.239 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.245 -7.445 -3.128 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.608 -11.249 -5.711 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.457 -7.484 -5.596 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.465 -9.387 -6.889 1.00 0.00 H new ATOM 291 N CYS A 19 3.138 -7.656 0.205 1.00 0.00 N ATOM 292 CA CYS A 19 3.856 -6.361 0.396 1.00 0.00 C ATOM 293 C CYS A 19 5.371 -6.562 0.273 1.00 0.00 C ATOM 294 O CYS A 19 6.137 -5.619 0.316 1.00 0.00 O ATOM 295 CB CYS A 19 3.487 -5.912 1.809 1.00 0.00 C ATOM 296 SG CYS A 19 1.737 -5.453 1.855 1.00 0.00 S ATOM 0 H CYS A 19 2.685 -8.028 1.040 1.00 0.00 H new ATOM 0 HA CYS A 19 3.577 -5.622 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.683 -6.714 2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.105 -5.065 2.106 1.00 0.00 H new ATOM 301 N ASP A 20 5.808 -7.782 0.114 1.00 0.00 N ATOM 302 CA ASP A 20 7.271 -8.041 -0.020 1.00 0.00 C ATOM 303 C ASP A 20 7.541 -8.802 -1.319 1.00 0.00 C ATOM 304 O ASP A 20 8.130 -8.282 -2.245 1.00 0.00 O ATOM 305 CB ASP A 20 7.638 -8.899 1.191 1.00 0.00 C ATOM 306 CG ASP A 20 8.525 -8.092 2.140 1.00 0.00 C ATOM 307 OD1 ASP A 20 9.199 -7.191 1.667 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.515 -8.387 3.324 1.00 0.00 O ATOM 0 H ASP A 20 5.215 -8.611 0.071 1.00 0.00 H new ATOM 0 HA ASP A 20 7.857 -7.122 -0.054 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.734 -9.222 1.708 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.159 -9.800 0.867 1.00 0.00 H new ATOM 313 N VAL A 21 7.108 -10.029 -1.392 1.00 0.00 N ATOM 314 CA VAL A 21 7.330 -10.831 -2.629 1.00 0.00 C ATOM 315 C VAL A 21 7.016 -9.996 -3.880 1.00 0.00 C ATOM 316 O VAL A 21 7.857 -9.810 -4.736 1.00 0.00 O ATOM 317 CB VAL A 21 6.375 -12.028 -2.519 1.00 0.00 C ATOM 318 CG1 VAL A 21 6.961 -13.064 -1.558 1.00 0.00 C ATOM 319 CG2 VAL A 21 5.002 -11.579 -1.994 1.00 0.00 C ATOM 0 H VAL A 21 6.608 -10.513 -0.646 1.00 0.00 H new ATOM 0 HA VAL A 21 8.368 -11.152 -2.722 1.00 0.00 H new ATOM 0 HB VAL A 21 6.252 -12.464 -3.511 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.282 -13.913 -1.481 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.926 -13.404 -1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.093 -12.614 -0.574 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.340 -12.442 -1.923 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.119 -11.129 -1.008 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.573 -10.847 -2.678 1.00 0.00 H new ATOM 329 N ARG A 22 5.816 -9.496 -3.994 1.00 0.00 N ATOM 330 CA ARG A 22 5.453 -8.679 -5.188 1.00 0.00 C ATOM 331 C ARG A 22 5.513 -7.184 -4.851 1.00 0.00 C ATOM 332 O ARG A 22 5.187 -6.346 -5.666 1.00 0.00 O ATOM 333 CB ARG A 22 4.026 -9.101 -5.544 1.00 0.00 C ATOM 334 CG ARG A 22 4.030 -9.829 -6.892 1.00 0.00 C ATOM 335 CD ARG A 22 4.647 -11.221 -6.728 1.00 0.00 C ATOM 336 NE ARG A 22 5.692 -11.304 -7.787 1.00 0.00 N ATOM 337 CZ ARG A 22 6.373 -12.408 -7.955 1.00 0.00 C ATOM 338 NH1 ARG A 22 6.131 -13.450 -7.205 1.00 0.00 N ATOM 339 NH2 ARG A 22 7.295 -12.470 -8.877 1.00 0.00 N ATOM 0 H ARG A 22 5.069 -9.618 -3.310 1.00 0.00 H new ATOM 0 HA ARG A 22 6.139 -8.839 -6.020 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.624 -9.752 -4.768 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.378 -8.226 -5.593 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.012 -9.915 -7.272 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.597 -9.254 -7.625 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.079 -11.347 -5.735 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.897 -12.003 -6.851 1.00 0.00 H new ATOM 0 HE ARG A 22 5.877 -10.497 -8.383 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.409 -13.404 -6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.664 -14.309 -7.339 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.484 -11.658 -9.465 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.827 -13.330 -9.009 1.00 0.00 H new ATOM 353 N GLN A 23 5.907 -6.858 -3.646 1.00 0.00 N ATOM 354 CA GLN A 23 5.983 -5.425 -3.216 1.00 0.00 C ATOM 355 C GLN A 23 6.366 -4.500 -4.382 1.00 0.00 C ATOM 356 O GLN A 23 5.960 -3.356 -4.428 1.00 0.00 O ATOM 357 CB GLN A 23 7.062 -5.401 -2.128 1.00 0.00 C ATOM 358 CG GLN A 23 8.455 -5.413 -2.763 1.00 0.00 C ATOM 359 CD GLN A 23 8.931 -3.974 -2.982 1.00 0.00 C ATOM 360 OE1 GLN A 23 8.136 -3.082 -3.204 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.206 -3.707 -2.926 1.00 0.00 N ATOM 0 H GLN A 23 6.183 -7.531 -2.931 1.00 0.00 H new ATOM 0 HA GLN A 23 5.019 -5.063 -2.857 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.944 -4.512 -1.509 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.946 -6.264 -1.472 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.155 -5.944 -2.118 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.428 -5.947 -3.713 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.876 -4.454 -2.740 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.534 -2.752 -3.068 1.00 0.00 H new ATOM 370 N ARG A 24 7.137 -4.974 -5.323 1.00 0.00 N ATOM 371 CA ARG A 24 7.524 -4.100 -6.469 1.00 0.00 C ATOM 372 C ARG A 24 6.272 -3.504 -7.117 1.00 0.00 C ATOM 373 O ARG A 24 6.326 -2.485 -7.780 1.00 0.00 O ATOM 374 CB ARG A 24 8.247 -5.021 -7.451 1.00 0.00 C ATOM 375 CG ARG A 24 9.757 -4.921 -7.228 1.00 0.00 C ATOM 376 CD ARG A 24 10.310 -3.717 -7.994 1.00 0.00 C ATOM 377 NE ARG A 24 9.881 -3.929 -9.406 1.00 0.00 N ATOM 378 CZ ARG A 24 10.517 -4.780 -10.167 1.00 0.00 C ATOM 379 NH1 ARG A 24 11.541 -5.442 -9.700 1.00 0.00 N ATOM 380 NH2 ARG A 24 10.128 -4.967 -11.399 1.00 0.00 N ATOM 0 H ARG A 24 7.514 -5.922 -5.349 1.00 0.00 H new ATOM 0 HA ARG A 24 8.154 -3.267 -6.158 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.916 -6.050 -7.312 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.001 -4.742 -8.476 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.972 -4.818 -6.164 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.246 -5.835 -7.565 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.915 -2.782 -7.598 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.396 -3.664 -7.915 1.00 0.00 H new ATOM 0 HE ARG A 24 9.088 -3.408 -9.780 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.847 -5.296 -8.738 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.035 -6.105 -10.297 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.329 -4.449 -11.766 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.623 -5.631 -11.995 1.00 0.00 H new ATOM 394 N LEU A 25 5.147 -4.138 -6.939 1.00 0.00 N ATOM 395 CA LEU A 25 3.887 -3.623 -7.549 1.00 0.00 C ATOM 396 C LEU A 25 3.048 -2.873 -6.506 1.00 0.00 C ATOM 397 O LEU A 25 2.792 -1.692 -6.632 1.00 0.00 O ATOM 398 CB LEU A 25 3.160 -4.880 -8.029 1.00 0.00 C ATOM 399 CG LEU A 25 1.680 -4.573 -8.246 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.255 -5.066 -9.631 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.854 -5.285 -7.171 1.00 0.00 C ATOM 0 H LEU A 25 5.044 -4.995 -6.395 1.00 0.00 H new ATOM 0 HA LEU A 25 4.072 -2.915 -8.357 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.606 -5.237 -8.957 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.271 -5.678 -7.295 1.00 0.00 H new ATOM 0 HG LEU A 25 1.515 -3.498 -8.180 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.199 -4.847 -9.787 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.847 -4.561 -10.394 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.417 -6.142 -9.700 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.204 -5.069 -7.322 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.018 -6.360 -7.239 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.159 -4.933 -6.185 1.00 0.00 H new ATOM 413 N MET A 26 2.609 -3.559 -5.484 1.00 0.00 N ATOM 414 CA MET A 26 1.773 -2.906 -4.429 1.00 0.00 C ATOM 415 C MET A 26 2.260 -1.481 -4.137 1.00 0.00 C ATOM 416 O MET A 26 1.476 -0.560 -4.031 1.00 0.00 O ATOM 417 CB MET A 26 1.950 -3.786 -3.192 1.00 0.00 C ATOM 418 CG MET A 26 0.849 -4.847 -3.155 1.00 0.00 C ATOM 419 SD MET A 26 1.053 -5.872 -1.679 1.00 0.00 S ATOM 420 CE MET A 26 -0.476 -5.377 -0.849 1.00 0.00 C ATOM 0 H MET A 26 2.794 -4.551 -5.332 1.00 0.00 H new ATOM 0 HA MET A 26 0.731 -2.819 -4.738 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.929 -4.264 -3.211 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.911 -3.175 -2.290 1.00 0.00 H new ATOM 0 HG2 MET A 26 -0.131 -4.370 -3.147 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.895 -5.466 -4.051 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.576 -5.926 0.087 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.447 -4.307 -0.641 1.00 0.00 H new ATOM 0 HE3 MET A 26 -1.327 -5.599 -1.492 1.00 0.00 H new ATOM 430 N LYS A 27 3.541 -1.301 -3.990 1.00 0.00 N ATOM 431 CA LYS A 27 4.082 0.057 -3.684 1.00 0.00 C ATOM 432 C LYS A 27 3.337 1.146 -4.468 1.00 0.00 C ATOM 433 O LYS A 27 3.164 2.251 -3.993 1.00 0.00 O ATOM 434 CB LYS A 27 5.546 0.004 -4.121 1.00 0.00 C ATOM 435 CG LYS A 27 6.426 -0.348 -2.921 1.00 0.00 C ATOM 436 CD LYS A 27 7.496 0.731 -2.739 1.00 0.00 C ATOM 437 CE LYS A 27 8.247 0.939 -4.056 1.00 0.00 C ATOM 438 NZ LYS A 27 8.567 -0.434 -4.538 1.00 0.00 N ATOM 0 H LYS A 27 4.242 -2.037 -4.068 1.00 0.00 H new ATOM 0 HA LYS A 27 3.966 0.304 -2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.674 -0.738 -4.909 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.847 0.966 -4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.817 -0.427 -2.020 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.896 -1.319 -3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.034 1.666 -2.421 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.193 0.437 -1.954 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.635 1.478 -4.779 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.153 1.526 -3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.466 -0.418 -5.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.650 -1.077 -3.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.808 -0.767 -5.166 1.00 0.00 H new ATOM 452 N ARG A 28 2.912 0.854 -5.666 1.00 0.00 N ATOM 453 CA ARG A 28 2.205 1.888 -6.476 1.00 0.00 C ATOM 454 C ARG A 28 0.682 1.727 -6.396 1.00 0.00 C ATOM 455 O ARG A 28 -0.057 2.570 -6.865 1.00 0.00 O ATOM 456 CB ARG A 28 2.677 1.648 -7.909 1.00 0.00 C ATOM 457 CG ARG A 28 4.167 1.973 -8.024 1.00 0.00 C ATOM 458 CD ARG A 28 4.615 1.800 -9.477 1.00 0.00 C ATOM 459 NE ARG A 28 3.950 2.910 -10.218 1.00 0.00 N ATOM 460 CZ ARG A 28 4.418 3.301 -11.375 1.00 0.00 C ATOM 461 NH1 ARG A 28 5.472 2.723 -11.887 1.00 0.00 N ATOM 462 NH2 ARG A 28 3.831 4.272 -12.020 1.00 0.00 N ATOM 0 H ARG A 28 3.023 -0.053 -6.119 1.00 0.00 H new ATOM 0 HA ARG A 28 2.426 2.893 -6.115 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.499 0.610 -8.192 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.105 2.269 -8.599 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.354 2.995 -7.694 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.745 1.317 -7.373 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.700 1.860 -9.566 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.316 0.828 -9.870 1.00 0.00 H new ATOM 0 HE ARG A 28 3.128 3.366 -9.822 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.932 1.964 -11.384 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.834 3.030 -12.790 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.008 4.725 -11.622 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.195 4.578 -12.922 1.00 0.00 H new ATOM 476 N LEU A 29 0.196 0.654 -5.833 1.00 0.00 N ATOM 477 CA LEU A 29 -1.288 0.474 -5.770 1.00 0.00 C ATOM 478 C LEU A 29 -1.798 0.401 -4.327 1.00 0.00 C ATOM 479 O LEU A 29 -2.693 1.126 -3.940 1.00 0.00 O ATOM 480 CB LEU A 29 -1.575 -0.860 -6.461 1.00 0.00 C ATOM 481 CG LEU A 29 -0.686 -1.030 -7.691 1.00 0.00 C ATOM 482 CD1 LEU A 29 -0.831 -2.462 -8.209 1.00 0.00 C ATOM 483 CD2 LEU A 29 -1.127 -0.045 -8.777 1.00 0.00 C ATOM 0 H LEU A 29 0.749 -0.096 -5.419 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.787 1.320 -6.244 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.403 -1.681 -5.765 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.624 -0.906 -6.754 1.00 0.00 H new ATOM 0 HG LEU A 29 0.354 -0.834 -7.430 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.201 -2.597 -9.088 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.525 -3.163 -7.432 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.871 -2.649 -8.476 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.494 -0.165 -9.656 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.164 -0.242 -9.048 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.038 0.974 -8.402 1.00 0.00 H new ATOM 495 N CYS A 30 -1.271 -0.498 -3.544 1.00 0.00 N ATOM 496 CA CYS A 30 -1.767 -0.647 -2.146 1.00 0.00 C ATOM 497 C CYS A 30 -0.681 -0.296 -1.123 1.00 0.00 C ATOM 498 O CYS A 30 -0.183 -1.160 -0.428 1.00 0.00 O ATOM 499 CB CYS A 30 -2.131 -2.127 -2.043 1.00 0.00 C ATOM 500 SG CYS A 30 -3.832 -2.388 -2.602 1.00 0.00 S ATOM 0 H CYS A 30 -0.520 -1.135 -3.810 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.603 0.019 -1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.446 -2.721 -2.648 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.022 -2.466 -1.013 1.00 0.00 H new ATOM 505 N PRO A 31 -0.362 0.966 -1.052 1.00 0.00 N ATOM 506 CA PRO A 31 0.661 1.438 -0.090 1.00 0.00 C ATOM 507 C PRO A 31 0.058 1.518 1.315 1.00 0.00 C ATOM 508 O PRO A 31 0.758 1.517 2.307 1.00 0.00 O ATOM 509 CB PRO A 31 1.014 2.831 -0.599 1.00 0.00 C ATOM 510 CG PRO A 31 -0.195 3.289 -1.358 1.00 0.00 C ATOM 511 CD PRO A 31 -0.914 2.059 -1.856 1.00 0.00 C ATOM 0 HA PRO A 31 1.528 0.780 -0.023 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.240 3.506 0.226 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.895 2.805 -1.240 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.848 3.881 -0.717 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.096 3.927 -2.193 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.992 2.147 -1.721 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.738 1.899 -2.920 1.00 0.00 H new ATOM 519 N ARG A 32 -1.243 1.594 1.399 1.00 0.00 N ATOM 520 CA ARG A 32 -1.911 1.684 2.730 1.00 0.00 C ATOM 521 C ARG A 32 -1.657 0.412 3.544 1.00 0.00 C ATOM 522 O ARG A 32 -1.194 0.463 4.665 1.00 0.00 O ATOM 523 CB ARG A 32 -3.399 1.828 2.408 1.00 0.00 C ATOM 524 CG ARG A 32 -4.189 2.050 3.698 1.00 0.00 C ATOM 525 CD ARG A 32 -5.559 2.643 3.358 1.00 0.00 C ATOM 526 NE ARG A 32 -6.544 1.587 3.727 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.976 1.484 4.957 1.00 0.00 C ATOM 528 NH1 ARG A 32 -6.519 2.281 5.886 1.00 0.00 N ATOM 529 NH2 ARG A 32 -7.861 0.573 5.262 1.00 0.00 N ATOM 0 H ARG A 32 -1.875 1.598 0.599 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.536 2.516 3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.554 2.665 1.727 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.759 0.933 1.900 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.310 1.107 4.230 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.644 2.722 4.361 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.740 3.562 3.915 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.628 2.893 2.299 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.884 0.940 3.015 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.822 2.988 5.654 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.860 2.196 6.844 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.214 -0.057 4.541 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.199 0.491 6.221 1.00 0.00 H new ATOM 543 N SER A 33 -1.962 -0.728 2.989 1.00 0.00 N ATOM 544 CA SER A 33 -1.746 -2.002 3.732 1.00 0.00 C ATOM 545 C SER A 33 -0.251 -2.262 3.933 1.00 0.00 C ATOM 546 O SER A 33 0.206 -2.497 5.035 1.00 0.00 O ATOM 547 CB SER A 33 -2.357 -3.082 2.841 1.00 0.00 C ATOM 548 OG SER A 33 -3.772 -3.050 2.968 1.00 0.00 O ATOM 0 H SER A 33 -2.352 -0.833 2.052 1.00 0.00 H new ATOM 0 HA SER A 33 -2.197 -1.979 4.724 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.070 -2.918 1.802 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.977 -4.063 3.126 1.00 0.00 H new ATOM 0 HG SER A 33 -4.062 -3.759 3.579 1.00 0.00 H new ATOM 554 N CYS A 34 0.515 -2.229 2.877 1.00 0.00 N ATOM 555 CA CYS A 34 1.979 -2.484 3.009 1.00 0.00 C ATOM 556 C CYS A 34 2.654 -1.347 3.783 1.00 0.00 C ATOM 557 O CYS A 34 3.786 -1.464 4.211 1.00 0.00 O ATOM 558 CB CYS A 34 2.503 -2.539 1.572 1.00 0.00 C ATOM 559 SG CYS A 34 1.623 -3.830 0.657 1.00 0.00 S ATOM 0 H CYS A 34 0.191 -2.037 1.929 1.00 0.00 H new ATOM 0 HA CYS A 34 2.187 -3.403 3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.363 -1.574 1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.574 -2.744 1.572 1.00 0.00 H new ATOM 564 N ASP A 35 1.975 -0.248 3.966 1.00 0.00 N ATOM 565 CA ASP A 35 2.591 0.888 4.710 1.00 0.00 C ATOM 566 C ASP A 35 3.786 1.436 3.924 1.00 0.00 C ATOM 567 O ASP A 35 4.753 1.902 4.491 1.00 0.00 O ATOM 568 CB ASP A 35 3.054 0.286 6.037 1.00 0.00 C ATOM 569 CG ASP A 35 2.495 1.110 7.199 1.00 0.00 C ATOM 570 OD1 ASP A 35 1.287 1.118 7.368 1.00 0.00 O ATOM 571 OD2 ASP A 35 3.286 1.720 7.899 1.00 0.00 O ATOM 0 H ASP A 35 1.024 -0.087 3.634 1.00 0.00 H new ATOM 0 HA ASP A 35 1.897 1.715 4.859 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.717 -0.748 6.116 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.143 0.270 6.080 1.00 0.00 H new ATOM 576 N PHE A 36 3.727 1.376 2.621 1.00 0.00 N ATOM 577 CA PHE A 36 4.860 1.885 1.797 1.00 0.00 C ATOM 578 C PHE A 36 4.987 3.405 1.937 1.00 0.00 C ATOM 579 O PHE A 36 6.070 3.952 1.881 1.00 0.00 O ATOM 580 CB PHE A 36 4.511 1.500 0.361 1.00 0.00 C ATOM 581 CG PHE A 36 4.845 0.042 0.147 1.00 0.00 C ATOM 582 CD1 PHE A 36 6.087 -0.456 0.558 1.00 0.00 C ATOM 583 CD2 PHE A 36 3.915 -0.810 -0.461 1.00 0.00 C ATOM 584 CE1 PHE A 36 6.399 -1.806 0.362 1.00 0.00 C ATOM 585 CE2 PHE A 36 4.227 -2.160 -0.655 1.00 0.00 C ATOM 586 CZ PHE A 36 5.470 -2.657 -0.244 1.00 0.00 C ATOM 0 H PHE A 36 2.942 0.996 2.091 1.00 0.00 H new ATOM 0 HA PHE A 36 5.816 1.464 2.109 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.452 1.675 0.171 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.068 2.121 -0.341 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.804 0.202 1.026 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.958 -0.425 -0.780 1.00 0.00 H new ATOM 0 HE1 PHE A 36 7.357 -2.190 0.679 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.509 -2.819 -1.122 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.711 -3.699 -0.395 1.00 0.00 H new ATOM 596 N CYS A 37 3.894 4.091 2.122 1.00 0.00 N ATOM 597 CA CYS A 37 3.966 5.572 2.270 1.00 0.00 C ATOM 598 C CYS A 37 5.005 5.939 3.333 1.00 0.00 C ATOM 599 O CYS A 37 5.914 6.704 3.080 1.00 0.00 O ATOM 600 CB CYS A 37 2.567 5.999 2.715 1.00 0.00 C ATOM 601 SG CYS A 37 2.521 7.798 2.915 1.00 0.00 S ATOM 602 OXT CYS A 37 4.911 5.415 4.525 1.00 0.00 O ATOM 0 H CYS A 37 2.957 3.692 2.177 1.00 0.00 H new ATOM 0 HA CYS A 37 4.263 6.067 1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.828 5.685 1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.308 5.511 3.655 1.00 0.00 H new ATOM 0 HG CYS A 37 1.331 8.162 3.291 1.00 0.00 H new