USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=5 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 Single : A 11 THR OG1 : rot 180:sc= 0.158 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 23 GLN : amide:sc= -7.22! C(o=-7.2!,f=-16!) USER MOD Single : A 26 MET CE :methyl -177:sc= -2.13 (180deg=-2.17) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -110:sc= -3.4! USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 4 -1.704 6.172 -2.829 1.00 0.00 N ATOM 40 CA LEU A 4 -3.070 5.664 -2.514 1.00 0.00 C ATOM 41 C LEU A 4 -3.339 4.359 -3.259 1.00 0.00 C ATOM 42 O LEU A 4 -3.074 4.234 -4.439 1.00 0.00 O ATOM 43 CB LEU A 4 -4.020 6.763 -2.986 1.00 0.00 C ATOM 44 CG LEU A 4 -4.130 7.833 -1.897 1.00 0.00 C ATOM 45 CD1 LEU A 4 -3.524 9.146 -2.399 1.00 0.00 C ATOM 46 CD2 LEU A 4 -5.602 8.054 -1.542 1.00 0.00 C ATOM 0 HA LEU A 4 -3.194 5.448 -1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.652 7.205 -3.912 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.003 6.343 -3.201 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.588 7.501 -1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.604 9.905 -1.621 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.474 8.991 -2.647 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.061 9.479 -3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.679 8.816 -0.766 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.145 8.382 -2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.032 7.121 -1.178 1.00 0.00 H new ATOM 58 N ASP A 5 -3.863 3.384 -2.572 1.00 0.00 N ATOM 59 CA ASP A 5 -4.154 2.078 -3.226 1.00 0.00 C ATOM 60 C ASP A 5 -4.991 2.289 -4.488 1.00 0.00 C ATOM 61 O ASP A 5 -5.814 3.181 -4.559 1.00 0.00 O ATOM 62 CB ASP A 5 -4.942 1.289 -2.180 1.00 0.00 C ATOM 63 CG ASP A 5 -6.329 1.909 -2.009 1.00 0.00 C ATOM 64 OD1 ASP A 5 -7.211 1.558 -2.775 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.486 2.724 -1.114 1.00 0.00 O ATOM 0 H ASP A 5 -4.103 3.435 -1.582 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.248 1.557 -3.537 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.033 0.247 -2.488 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.410 1.295 -1.229 1.00 0.00 H new ATOM 70 N ARG A 6 -4.787 1.474 -5.487 1.00 0.00 N ATOM 71 CA ARG A 6 -5.575 1.629 -6.745 1.00 0.00 C ATOM 72 C ARG A 6 -6.754 0.650 -6.754 1.00 0.00 C ATOM 73 O ARG A 6 -7.539 0.619 -7.681 1.00 0.00 O ATOM 74 CB ARG A 6 -4.593 1.297 -7.869 1.00 0.00 C ATOM 75 CG ARG A 6 -3.487 2.350 -7.910 1.00 0.00 C ATOM 76 CD ARG A 6 -3.934 3.533 -8.772 1.00 0.00 C ATOM 77 NE ARG A 6 -2.727 3.912 -9.555 1.00 0.00 N ATOM 78 CZ ARG A 6 -2.734 4.987 -10.295 1.00 0.00 C ATOM 79 NH1 ARG A 6 -3.799 5.741 -10.351 1.00 0.00 N ATOM 80 NH2 ARG A 6 -1.672 5.309 -10.982 1.00 0.00 N ATOM 0 H ARG A 6 -4.111 0.710 -5.488 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.993 2.630 -6.851 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.162 0.309 -7.709 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.116 1.266 -8.825 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.257 2.690 -6.900 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.573 1.916 -8.316 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.759 3.255 -9.428 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.282 4.362 -8.156 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.891 3.329 -9.513 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.630 5.491 -9.815 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.800 6.580 -10.931 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.840 4.721 -10.940 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.674 6.149 -11.561 1.00 0.00 H new ATOM 94 N ILE A 7 -6.881 -0.146 -5.728 1.00 0.00 N ATOM 95 CA ILE A 7 -8.007 -1.126 -5.670 1.00 0.00 C ATOM 96 C ILE A 7 -8.499 -1.277 -4.227 1.00 0.00 C ATOM 97 O ILE A 7 -8.253 -0.435 -3.388 1.00 0.00 O ATOM 98 CB ILE A 7 -7.432 -2.454 -6.190 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.038 -2.712 -5.599 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.329 -2.404 -7.714 1.00 0.00 C ATOM 101 CD1 ILE A 7 -6.167 -3.585 -4.352 1.00 0.00 C ATOM 0 H ILE A 7 -6.253 -0.161 -4.924 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.860 -0.802 -6.267 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.098 -3.261 -5.886 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.404 -3.204 -6.337 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.558 -1.767 -5.346 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.921 -3.345 -8.082 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.319 -2.246 -8.141 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.673 -1.585 -8.008 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.178 -3.768 -3.932 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.786 -3.075 -3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.630 -4.535 -4.619 1.00 0.00 H new ATOM 113 N PHE A 8 -9.194 -2.343 -3.928 1.00 0.00 N ATOM 114 CA PHE A 8 -9.694 -2.532 -2.535 1.00 0.00 C ATOM 115 C PHE A 8 -9.344 -3.933 -2.020 1.00 0.00 C ATOM 116 O PHE A 8 -10.204 -4.695 -1.631 1.00 0.00 O ATOM 117 CB PHE A 8 -11.214 -2.343 -2.622 1.00 0.00 C ATOM 118 CG PHE A 8 -11.858 -3.559 -3.247 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.710 -3.806 -4.619 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.612 -4.437 -2.457 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.314 -4.930 -5.197 1.00 0.00 C ATOM 122 CE2 PHE A 8 -13.215 -5.561 -3.037 1.00 0.00 C ATOM 123 CZ PHE A 8 -13.065 -5.807 -4.407 1.00 0.00 C ATOM 0 H PHE A 8 -9.436 -3.086 -4.583 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.240 -1.826 -1.839 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.624 -2.177 -1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.444 -1.457 -3.213 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.130 -3.130 -5.230 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.728 -4.247 -1.400 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.200 -5.120 -6.254 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.795 -6.238 -2.427 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.529 -6.674 -4.854 1.00 0.00 H new ATOM 133 N VAL A 9 -8.081 -4.271 -2.001 1.00 0.00 N ATOM 134 CA VAL A 9 -7.680 -5.617 -1.495 1.00 0.00 C ATOM 135 C VAL A 9 -6.235 -5.588 -0.970 1.00 0.00 C ATOM 136 O VAL A 9 -5.626 -6.616 -0.761 1.00 0.00 O ATOM 137 CB VAL A 9 -7.828 -6.571 -2.695 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.494 -6.730 -3.436 1.00 0.00 C ATOM 139 CG2 VAL A 9 -8.288 -7.943 -2.193 1.00 0.00 C ATOM 0 H VAL A 9 -7.313 -3.676 -2.312 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.299 -5.941 -0.659 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.562 -6.152 -3.383 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.625 -7.408 -4.279 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.162 -5.758 -3.801 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.746 -7.137 -2.756 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.395 -8.623 -3.038 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.550 -8.342 -1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.247 -7.842 -1.686 1.00 0.00 H new ATOM 149 N CYS A 10 -5.684 -4.422 -0.750 1.00 0.00 N ATOM 150 CA CYS A 10 -4.288 -4.356 -0.234 1.00 0.00 C ATOM 151 C CYS A 10 -4.179 -5.186 1.047 1.00 0.00 C ATOM 152 O CYS A 10 -3.114 -5.625 1.429 1.00 0.00 O ATOM 153 CB CYS A 10 -4.025 -2.876 0.058 1.00 0.00 C ATOM 154 SG CYS A 10 -4.331 -1.894 -1.433 1.00 0.00 S ATOM 0 H CYS A 10 -6.137 -3.521 -0.904 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.563 -4.752 -0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.670 -2.535 0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.996 -2.739 0.391 1.00 0.00 H new ATOM 159 N THR A 11 -5.283 -5.409 1.709 1.00 0.00 N ATOM 160 CA THR A 11 -5.253 -6.219 2.960 1.00 0.00 C ATOM 161 C THR A 11 -4.991 -7.688 2.620 1.00 0.00 C ATOM 162 O THR A 11 -3.955 -8.236 2.942 1.00 0.00 O ATOM 163 CB THR A 11 -6.645 -6.048 3.575 1.00 0.00 C ATOM 164 OG1 THR A 11 -7.226 -4.844 3.093 1.00 0.00 O ATOM 165 CG2 THR A 11 -6.531 -5.990 5.099 1.00 0.00 C ATOM 0 H THR A 11 -6.204 -5.065 1.437 1.00 0.00 H new ATOM 0 HA THR A 11 -4.466 -5.903 3.645 1.00 0.00 H new ATOM 0 HB THR A 11 -7.273 -6.894 3.295 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.118 -4.732 3.483 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.523 -5.868 5.534 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.085 -6.914 5.466 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.904 -5.146 5.385 1.00 0.00 H new ATOM 173 N SER A 12 -5.921 -8.326 1.964 1.00 0.00 N ATOM 174 CA SER A 12 -5.727 -9.757 1.596 1.00 0.00 C ATOM 175 C SER A 12 -4.308 -9.972 1.064 1.00 0.00 C ATOM 176 O SER A 12 -3.644 -10.928 1.408 1.00 0.00 O ATOM 177 CB SER A 12 -6.760 -10.026 0.503 1.00 0.00 C ATOM 178 OG SER A 12 -6.254 -11.013 -0.387 1.00 0.00 O ATOM 0 H SER A 12 -6.807 -7.918 1.667 1.00 0.00 H new ATOM 0 HA SER A 12 -5.853 -10.428 2.446 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.696 -10.365 0.947 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.979 -9.107 -0.041 1.00 0.00 H new ATOM 0 HG SER A 12 -6.914 -11.190 -1.089 1.00 0.00 H new ATOM 184 N TRP A 13 -3.836 -9.083 0.233 1.00 0.00 N ATOM 185 CA TRP A 13 -2.457 -9.229 -0.312 1.00 0.00 C ATOM 186 C TRP A 13 -1.444 -9.219 0.836 1.00 0.00 C ATOM 187 O TRP A 13 -0.587 -10.074 0.927 1.00 0.00 O ATOM 188 CB TRP A 13 -2.256 -8.012 -1.216 1.00 0.00 C ATOM 189 CG TRP A 13 -2.808 -8.283 -2.583 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.156 -9.501 -3.064 1.00 0.00 C ATOM 191 CD2 TRP A 13 -3.077 -7.331 -3.655 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.622 -9.354 -4.358 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.593 -8.036 -4.767 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.925 -5.937 -3.766 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.945 -7.381 -5.948 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.278 -5.275 -4.953 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.788 -5.995 -6.041 1.00 0.00 C ATOM 0 H TRP A 13 -4.346 -8.262 -0.092 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.320 -10.163 -0.856 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.750 -7.143 -0.782 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.195 -7.773 -1.286 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.082 -10.434 -2.525 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.948 -10.126 -4.940 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.534 -5.372 -2.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.336 -7.941 -6.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.156 -4.205 -5.028 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.060 -5.480 -6.951 1.00 0.00 H new ATOM 208 N ALA A 14 -1.541 -8.260 1.715 1.00 0.00 N ATOM 209 CA ALA A 14 -0.588 -8.203 2.860 1.00 0.00 C ATOM 210 C ALA A 14 -0.780 -9.429 3.755 1.00 0.00 C ATOM 211 O ALA A 14 0.055 -9.751 4.577 1.00 0.00 O ATOM 212 CB ALA A 14 -0.951 -6.923 3.615 1.00 0.00 C ATOM 0 H ALA A 14 -2.237 -7.515 1.691 1.00 0.00 H new ATOM 0 HA ALA A 14 0.453 -8.200 2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.292 -6.809 4.476 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.835 -6.065 2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.985 -6.982 3.955 1.00 0.00 H new ATOM 218 N ARG A 15 -1.878 -10.117 3.598 1.00 0.00 N ATOM 219 CA ARG A 15 -2.132 -11.325 4.432 1.00 0.00 C ATOM 220 C ARG A 15 -1.643 -12.580 3.705 1.00 0.00 C ATOM 221 O ARG A 15 -1.773 -13.682 4.195 1.00 0.00 O ATOM 222 CB ARG A 15 -3.650 -11.374 4.618 1.00 0.00 C ATOM 223 CG ARG A 15 -4.045 -10.561 5.854 1.00 0.00 C ATOM 224 CD ARG A 15 -4.435 -11.511 6.990 1.00 0.00 C ATOM 225 NE ARG A 15 -5.843 -11.908 6.700 1.00 0.00 N ATOM 226 CZ ARG A 15 -6.823 -11.073 6.934 1.00 0.00 C ATOM 227 NH1 ARG A 15 -6.574 -9.885 7.414 1.00 0.00 N ATOM 228 NH2 ARG A 15 -8.055 -11.429 6.688 1.00 0.00 N ATOM 0 H ARG A 15 -2.612 -9.893 2.926 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.607 -11.282 5.386 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.147 -10.975 3.734 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.979 -12.407 4.730 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.215 -9.927 6.165 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.879 -9.900 5.616 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.779 -12.381 7.019 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.356 -11.019 7.960 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.043 -12.833 6.318 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.613 -9.605 7.608 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.341 -9.237 7.595 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.253 -12.357 6.314 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.820 -10.779 6.870 1.00 0.00 H new ATOM 242 N LYS A 16 -1.086 -12.422 2.534 1.00 0.00 N ATOM 243 CA LYS A 16 -0.601 -13.615 1.782 1.00 0.00 C ATOM 244 C LYS A 16 0.847 -13.409 1.334 1.00 0.00 C ATOM 245 O LYS A 16 1.416 -14.233 0.647 1.00 0.00 O ATOM 246 CB LYS A 16 -1.532 -13.719 0.573 1.00 0.00 C ATOM 247 CG LYS A 16 -1.789 -15.192 0.248 1.00 0.00 C ATOM 248 CD LYS A 16 -3.295 -15.435 0.138 1.00 0.00 C ATOM 249 CE LYS A 16 -3.596 -16.190 -1.158 1.00 0.00 C ATOM 250 NZ LYS A 16 -5.037 -16.564 -1.067 1.00 0.00 N ATOM 0 H LYS A 16 -0.947 -11.525 2.068 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.614 -14.521 2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.474 -13.213 0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.086 -13.219 -0.287 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.297 -15.460 -0.687 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.363 -15.827 1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.645 -16.009 0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.829 -14.485 0.151 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.406 -15.565 -2.031 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.965 -17.074 -1.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.315 -17.086 -1.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.188 -17.164 -0.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.614 -15.703 -0.984 1.00 0.00 H new ATOM 264 N GLY A 17 1.446 -12.316 1.716 1.00 0.00 N ATOM 265 CA GLY A 17 2.854 -12.057 1.308 1.00 0.00 C ATOM 266 C GLY A 17 2.864 -11.379 -0.057 1.00 0.00 C ATOM 267 O GLY A 17 3.395 -11.899 -1.018 1.00 0.00 O ATOM 0 H GLY A 17 1.021 -11.591 2.293 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.348 -11.424 2.045 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.411 -12.993 1.267 1.00 0.00 H new ATOM 271 N PHE A 18 2.276 -10.222 -0.154 1.00 0.00 N ATOM 272 CA PHE A 18 2.251 -9.513 -1.459 1.00 0.00 C ATOM 273 C PHE A 18 3.053 -8.215 -1.368 1.00 0.00 C ATOM 274 O PHE A 18 3.639 -7.769 -2.334 1.00 0.00 O ATOM 275 CB PHE A 18 0.779 -9.220 -1.716 1.00 0.00 C ATOM 276 CG PHE A 18 0.452 -9.485 -3.167 1.00 0.00 C ATOM 277 CD1 PHE A 18 0.257 -10.797 -3.614 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.343 -8.415 -4.063 1.00 0.00 C ATOM 279 CE1 PHE A 18 -0.048 -11.040 -4.958 1.00 0.00 C ATOM 280 CE2 PHE A 18 0.039 -8.659 -5.408 1.00 0.00 C ATOM 281 CZ PHE A 18 -0.157 -9.970 -5.856 1.00 0.00 C ATOM 0 H PHE A 18 1.812 -9.737 0.614 1.00 0.00 H new ATOM 0 HA PHE A 18 2.695 -10.102 -2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.157 -9.843 -1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.556 -8.183 -1.467 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.342 -11.622 -2.922 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.493 -7.403 -3.717 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.199 -12.052 -5.303 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.044 -7.834 -6.100 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.392 -10.157 -6.893 1.00 0.00 H new ATOM 291 N CYS A 19 3.099 -7.608 -0.211 1.00 0.00 N ATOM 292 CA CYS A 19 3.887 -6.344 -0.078 1.00 0.00 C ATOM 293 C CYS A 19 5.342 -6.686 0.275 1.00 0.00 C ATOM 294 O CYS A 19 6.149 -5.824 0.556 1.00 0.00 O ATOM 295 CB CYS A 19 3.184 -5.520 1.024 1.00 0.00 C ATOM 296 SG CYS A 19 3.924 -5.810 2.654 1.00 0.00 S ATOM 0 H CYS A 19 2.632 -7.926 0.638 1.00 0.00 H new ATOM 0 HA CYS A 19 3.924 -5.766 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.245 -4.459 0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.126 -5.780 1.053 1.00 0.00 H new ATOM 301 N ASP A 20 5.682 -7.947 0.243 1.00 0.00 N ATOM 302 CA ASP A 20 7.081 -8.360 0.556 1.00 0.00 C ATOM 303 C ASP A 20 7.711 -9.003 -0.680 1.00 0.00 C ATOM 304 O ASP A 20 8.729 -8.558 -1.172 1.00 0.00 O ATOM 305 CB ASP A 20 6.964 -9.376 1.699 1.00 0.00 C ATOM 306 CG ASP A 20 5.751 -10.284 1.474 1.00 0.00 C ATOM 307 OD1 ASP A 20 4.639 -9.798 1.610 1.00 0.00 O ATOM 308 OD2 ASP A 20 5.954 -11.447 1.170 1.00 0.00 O ATOM 0 H ASP A 20 5.048 -8.712 0.012 1.00 0.00 H new ATOM 0 HA ASP A 20 7.710 -7.517 0.841 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.872 -9.976 1.757 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.866 -8.854 2.651 1.00 0.00 H new ATOM 313 N VAL A 21 7.102 -10.035 -1.198 1.00 0.00 N ATOM 314 CA VAL A 21 7.652 -10.693 -2.415 1.00 0.00 C ATOM 315 C VAL A 21 7.085 -9.999 -3.655 1.00 0.00 C ATOM 316 O VAL A 21 7.764 -9.818 -4.645 1.00 0.00 O ATOM 317 CB VAL A 21 7.179 -12.144 -2.339 1.00 0.00 C ATOM 318 CG1 VAL A 21 7.496 -12.712 -0.955 1.00 0.00 C ATOM 319 CG2 VAL A 21 5.668 -12.200 -2.580 1.00 0.00 C ATOM 0 H VAL A 21 6.246 -10.450 -0.830 1.00 0.00 H new ATOM 0 HA VAL A 21 8.739 -10.637 -2.474 1.00 0.00 H new ATOM 0 HB VAL A 21 7.691 -12.734 -3.099 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.159 -13.747 -0.901 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.572 -12.671 -0.783 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.984 -12.123 -0.194 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.329 -13.235 -2.526 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.156 -11.610 -1.819 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.442 -11.795 -3.566 1.00 0.00 H new ATOM 329 N ARG A 22 5.845 -9.593 -3.593 1.00 0.00 N ATOM 330 CA ARG A 22 5.228 -8.888 -4.750 1.00 0.00 C ATOM 331 C ARG A 22 5.288 -7.375 -4.519 1.00 0.00 C ATOM 332 O ARG A 22 4.820 -6.597 -5.325 1.00 0.00 O ATOM 333 CB ARG A 22 3.774 -9.363 -4.782 1.00 0.00 C ATOM 334 CG ARG A 22 3.674 -10.679 -5.553 1.00 0.00 C ATOM 335 CD ARG A 22 3.145 -10.397 -6.963 1.00 0.00 C ATOM 336 NE ARG A 22 4.026 -11.190 -7.865 1.00 0.00 N ATOM 337 CZ ARG A 22 4.218 -10.811 -9.102 1.00 0.00 C ATOM 338 NH1 ARG A 22 3.609 -9.758 -9.576 1.00 0.00 N ATOM 339 NH2 ARG A 22 5.017 -11.499 -9.869 1.00 0.00 N ATOM 0 H ARG A 22 5.232 -9.720 -2.788 1.00 0.00 H new ATOM 0 HA ARG A 22 5.742 -9.099 -5.688 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.404 -9.498 -3.766 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.145 -8.607 -5.253 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.652 -11.158 -5.607 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.009 -11.369 -5.033 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.102 -10.699 -7.062 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.192 -9.334 -7.198 1.00 0.00 H new ATOM 0 HE ARG A 22 4.482 -12.033 -7.516 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.977 -9.223 -8.980 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.765 -9.470 -10.542 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.487 -12.327 -9.503 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.172 -11.209 -10.835 1.00 0.00 H new ATOM 353 N GLN A 23 5.850 -6.961 -3.409 1.00 0.00 N ATOM 354 CA GLN A 23 5.938 -5.504 -3.096 1.00 0.00 C ATOM 355 C GLN A 23 6.189 -4.679 -4.364 1.00 0.00 C ATOM 356 O GLN A 23 5.777 -3.540 -4.463 1.00 0.00 O ATOM 357 CB GLN A 23 7.101 -5.383 -2.102 1.00 0.00 C ATOM 358 CG GLN A 23 8.444 -5.336 -2.838 1.00 0.00 C ATOM 359 CD GLN A 23 8.871 -6.753 -3.224 1.00 0.00 C ATOM 360 OE1 GLN A 23 8.166 -7.440 -3.936 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.006 -7.220 -2.786 1.00 0.00 N ATOM 0 H GLN A 23 6.254 -7.576 -2.703 1.00 0.00 H new ATOM 0 HA GLN A 23 5.009 -5.117 -2.677 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.979 -4.482 -1.501 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.087 -6.229 -1.415 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.359 -4.716 -3.730 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.202 -4.878 -2.203 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.598 -6.643 -2.188 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.302 -8.162 -3.041 1.00 0.00 H new ATOM 370 N ARG A 24 6.856 -5.240 -5.335 1.00 0.00 N ATOM 371 CA ARG A 24 7.120 -4.474 -6.589 1.00 0.00 C ATOM 372 C ARG A 24 5.818 -3.851 -7.101 1.00 0.00 C ATOM 373 O ARG A 24 5.806 -2.753 -7.621 1.00 0.00 O ATOM 374 CB ARG A 24 7.640 -5.505 -7.590 1.00 0.00 C ATOM 375 CG ARG A 24 9.084 -5.880 -7.251 1.00 0.00 C ATOM 376 CD ARG A 24 9.519 -7.055 -8.130 1.00 0.00 C ATOM 377 NE ARG A 24 10.307 -7.943 -7.231 1.00 0.00 N ATOM 378 CZ ARG A 24 11.557 -7.671 -6.964 1.00 0.00 C ATOM 379 NH1 ARG A 24 12.128 -6.616 -7.482 1.00 0.00 N ATOM 380 NH2 ARG A 24 12.237 -8.456 -6.176 1.00 0.00 N ATOM 0 H ARG A 24 7.228 -6.190 -5.317 1.00 0.00 H new ATOM 0 HA ARG A 24 7.832 -3.664 -6.434 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.010 -6.394 -7.569 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.588 -5.101 -8.601 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.742 -5.026 -7.413 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.165 -6.149 -6.198 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.657 -7.578 -8.543 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.120 -6.715 -8.973 1.00 0.00 H new ATOM 0 HE ARG A 24 9.869 -8.768 -6.821 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.598 -6.000 -8.098 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.104 -6.409 -7.270 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.793 -9.280 -5.770 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.213 -8.246 -5.966 1.00 0.00 H new ATOM 394 N LEU A 25 4.725 -4.549 -6.965 1.00 0.00 N ATOM 395 CA LEU A 25 3.425 -4.003 -7.450 1.00 0.00 C ATOM 396 C LEU A 25 2.603 -3.436 -6.287 1.00 0.00 C ATOM 397 O LEU A 25 1.793 -2.549 -6.466 1.00 0.00 O ATOM 398 CB LEU A 25 2.706 -5.198 -8.078 1.00 0.00 C ATOM 399 CG LEU A 25 1.285 -4.788 -8.463 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.207 -4.572 -9.975 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.306 -5.889 -8.051 1.00 0.00 C ATOM 0 H LEU A 25 4.675 -5.474 -6.539 1.00 0.00 H new ATOM 0 HA LEU A 25 3.566 -3.186 -8.158 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.249 -5.542 -8.959 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.679 -6.031 -7.375 1.00 0.00 H new ATOM 0 HG LEU A 25 1.024 -3.862 -7.952 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.193 -4.280 -10.249 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.903 -3.785 -10.267 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.469 -5.497 -10.489 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.707 -5.596 -8.326 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.566 -6.817 -8.560 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.360 -6.040 -6.973 1.00 0.00 H new ATOM 413 N MET A 26 2.793 -3.946 -5.100 1.00 0.00 N ATOM 414 CA MET A 26 2.006 -3.438 -3.938 1.00 0.00 C ATOM 415 C MET A 26 2.554 -2.092 -3.452 1.00 0.00 C ATOM 416 O MET A 26 2.109 -1.556 -2.456 1.00 0.00 O ATOM 417 CB MET A 26 2.175 -4.499 -2.854 1.00 0.00 C ATOM 418 CG MET A 26 1.223 -4.200 -1.696 1.00 0.00 C ATOM 419 SD MET A 26 0.667 -5.758 -0.967 1.00 0.00 S ATOM 420 CE MET A 26 -0.558 -5.064 0.169 1.00 0.00 C ATOM 0 H MET A 26 3.457 -4.690 -4.884 1.00 0.00 H new ATOM 0 HA MET A 26 0.961 -3.273 -4.199 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.968 -5.488 -3.263 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.205 -4.510 -2.498 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.726 -3.592 -0.944 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.368 -3.625 -2.052 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.993 -5.864 0.768 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.076 -4.340 0.826 1.00 0.00 H new ATOM 0 HE3 MET A 26 -1.344 -4.569 -0.401 1.00 0.00 H new ATOM 430 N LYS A 27 3.517 -1.543 -4.137 1.00 0.00 N ATOM 431 CA LYS A 27 4.086 -0.235 -3.699 1.00 0.00 C ATOM 432 C LYS A 27 3.237 0.929 -4.223 1.00 0.00 C ATOM 433 O LYS A 27 3.132 1.963 -3.591 1.00 0.00 O ATOM 434 CB LYS A 27 5.485 -0.184 -4.315 1.00 0.00 C ATOM 435 CG LYS A 27 6.534 -0.460 -3.234 1.00 0.00 C ATOM 436 CD LYS A 27 7.421 0.775 -3.057 1.00 0.00 C ATOM 437 CE LYS A 27 8.816 0.495 -3.621 1.00 0.00 C ATOM 438 NZ LYS A 27 9.582 -0.086 -2.483 1.00 0.00 N ATOM 0 H LYS A 27 3.935 -1.940 -4.979 1.00 0.00 H new ATOM 0 HA LYS A 27 4.107 -0.147 -2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.569 -0.921 -5.113 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.660 0.794 -4.764 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.045 -0.708 -2.292 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.142 -1.321 -3.513 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.977 1.630 -3.568 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.491 1.036 -2.001 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.770 -0.198 -4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.285 1.409 -3.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.551 -0.305 -2.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.615 0.599 -1.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.116 -0.958 -2.160 1.00 0.00 H new ATOM 452 N ARG A 28 2.650 0.785 -5.379 1.00 0.00 N ATOM 453 CA ARG A 28 1.835 1.905 -5.940 1.00 0.00 C ATOM 454 C ARG A 28 0.333 1.684 -5.729 1.00 0.00 C ATOM 455 O ARG A 28 -0.351 2.519 -5.173 1.00 0.00 O ATOM 456 CB ARG A 28 2.158 1.911 -7.432 1.00 0.00 C ATOM 457 CG ARG A 28 3.674 1.907 -7.626 1.00 0.00 C ATOM 458 CD ARG A 28 4.043 2.905 -8.724 1.00 0.00 C ATOM 459 NE ARG A 28 5.312 3.535 -8.265 1.00 0.00 N ATOM 460 CZ ARG A 28 5.911 4.423 -9.013 1.00 0.00 C ATOM 461 NH1 ARG A 28 5.418 4.735 -10.182 1.00 0.00 N ATOM 462 NH2 ARG A 28 7.008 4.994 -8.596 1.00 0.00 N ATOM 0 H ARG A 28 2.697 -0.053 -5.958 1.00 0.00 H new ATOM 0 HA ARG A 28 2.071 2.848 -5.448 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.717 1.038 -7.914 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.723 2.791 -7.906 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.173 2.173 -6.694 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.015 0.908 -7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.176 2.405 -9.683 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.259 3.650 -8.859 1.00 0.00 H new ATOM 0 HE ARG A 28 5.714 3.273 -7.365 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.564 4.285 -10.512 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.887 5.429 -10.765 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.398 4.747 -7.686 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.476 5.687 -9.180 1.00 0.00 H new ATOM 476 N LEU A 29 -0.194 0.591 -6.206 1.00 0.00 N ATOM 477 CA LEU A 29 -1.666 0.353 -6.064 1.00 0.00 C ATOM 478 C LEU A 29 -2.039 -0.161 -4.665 1.00 0.00 C ATOM 479 O LEU A 29 -3.184 -0.473 -4.406 1.00 0.00 O ATOM 480 CB LEU A 29 -2.025 -0.686 -7.136 1.00 0.00 C ATOM 481 CG LEU A 29 -0.981 -1.806 -7.163 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.684 -3.164 -7.231 1.00 0.00 C ATOM 483 CD2 LEU A 29 -0.088 -1.633 -8.394 1.00 0.00 C ATOM 0 H LEU A 29 0.323 -0.146 -6.686 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.219 1.284 -6.192 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.011 -1.104 -6.931 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.079 -0.206 -8.113 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.374 -1.759 -6.259 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.939 -3.959 -7.250 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.323 -3.287 -6.357 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.291 -3.214 -8.135 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.657 -2.428 -8.418 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.698 -1.681 -9.296 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.414 -0.667 -8.346 1.00 0.00 H new ATOM 495 N CYS A 30 -1.106 -0.244 -3.757 1.00 0.00 N ATOM 496 CA CYS A 30 -1.456 -0.729 -2.386 1.00 0.00 C ATOM 497 C CYS A 30 -0.387 -0.313 -1.362 1.00 0.00 C ATOM 498 O CYS A 30 0.114 -1.139 -0.625 1.00 0.00 O ATOM 499 CB CYS A 30 -1.513 -2.251 -2.516 1.00 0.00 C ATOM 500 SG CYS A 30 -3.211 -2.779 -2.863 1.00 0.00 S ATOM 0 H CYS A 30 -0.126 -0.001 -3.899 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.396 -0.306 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.850 -2.581 -3.316 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.159 -2.716 -1.596 1.00 0.00 H new ATOM 505 N PRO A 31 -0.069 0.959 -1.350 1.00 0.00 N ATOM 506 CA PRO A 31 0.951 1.482 -0.410 1.00 0.00 C ATOM 507 C PRO A 31 0.341 1.783 0.968 1.00 0.00 C ATOM 508 O PRO A 31 1.030 2.197 1.880 1.00 0.00 O ATOM 509 CB PRO A 31 1.399 2.782 -1.069 1.00 0.00 C ATOM 510 CG PRO A 31 0.242 3.224 -1.913 1.00 0.00 C ATOM 511 CD PRO A 31 -0.615 2.015 -2.207 1.00 0.00 C ATOM 0 HA PRO A 31 1.759 0.771 -0.237 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.649 3.535 -0.321 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.291 2.627 -1.676 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.340 3.985 -1.393 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.597 3.673 -2.840 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.664 2.207 -1.980 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.562 1.738 -3.260 1.00 0.00 H new ATOM 519 N ARG A 32 -0.942 1.605 1.124 1.00 0.00 N ATOM 520 CA ARG A 32 -1.577 1.912 2.442 1.00 0.00 C ATOM 521 C ARG A 32 -1.570 0.687 3.361 1.00 0.00 C ATOM 522 O ARG A 32 -1.954 0.766 4.512 1.00 0.00 O ATOM 523 CB ARG A 32 -3.012 2.322 2.105 1.00 0.00 C ATOM 524 CG ARG A 32 -3.837 1.078 1.767 1.00 0.00 C ATOM 525 CD ARG A 32 -5.269 1.495 1.435 1.00 0.00 C ATOM 526 NE ARG A 32 -5.882 1.831 2.749 1.00 0.00 N ATOM 527 CZ ARG A 32 -7.178 1.941 2.858 1.00 0.00 C ATOM 528 NH1 ARG A 32 -7.945 1.726 1.823 1.00 0.00 N ATOM 529 NH2 ARG A 32 -7.708 2.258 4.008 1.00 0.00 N ATOM 0 H ARG A 32 -1.577 1.263 0.403 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.037 2.695 2.975 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.458 2.848 2.949 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.015 3.012 1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.394 0.553 0.921 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.834 0.386 2.609 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.285 2.351 0.761 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.811 0.689 0.940 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.288 1.976 3.566 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.532 1.471 0.926 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.957 1.813 1.912 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.110 2.419 4.818 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.720 2.345 4.096 1.00 0.00 H new ATOM 543 N SER A 33 -1.144 -0.440 2.869 1.00 0.00 N ATOM 544 CA SER A 33 -1.126 -1.659 3.728 1.00 0.00 C ATOM 545 C SER A 33 0.283 -1.908 4.276 1.00 0.00 C ATOM 546 O SER A 33 0.478 -2.062 5.465 1.00 0.00 O ATOM 547 CB SER A 33 -1.550 -2.796 2.801 1.00 0.00 C ATOM 548 OG SER A 33 -2.922 -2.637 2.461 1.00 0.00 O ATOM 0 H SER A 33 -0.809 -0.572 1.915 1.00 0.00 H new ATOM 0 HA SER A 33 -1.785 -1.565 4.591 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.937 -2.794 1.900 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.394 -3.757 3.290 1.00 0.00 H new ATOM 0 HG SER A 33 -3.450 -3.340 2.894 1.00 0.00 H new ATOM 554 N CYS A 34 1.264 -1.952 3.418 1.00 0.00 N ATOM 555 CA CYS A 34 2.659 -2.198 3.886 1.00 0.00 C ATOM 556 C CYS A 34 3.328 -0.880 4.294 1.00 0.00 C ATOM 557 O CYS A 34 4.462 -0.859 4.728 1.00 0.00 O ATOM 558 CB CYS A 34 3.365 -2.807 2.676 1.00 0.00 C ATOM 559 SG CYS A 34 4.620 -3.996 3.230 1.00 0.00 S ATOM 0 H CYS A 34 1.161 -1.828 2.411 1.00 0.00 H new ATOM 0 HA CYS A 34 2.697 -2.849 4.759 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.639 -3.304 2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.832 -2.021 2.083 1.00 0.00 H new ATOM 564 N ASP A 35 2.637 0.220 4.159 1.00 0.00 N ATOM 565 CA ASP A 35 3.239 1.532 4.539 1.00 0.00 C ATOM 566 C ASP A 35 4.401 1.869 3.602 1.00 0.00 C ATOM 567 O ASP A 35 5.498 2.155 4.037 1.00 0.00 O ATOM 568 CB ASP A 35 3.744 1.344 5.972 1.00 0.00 C ATOM 569 CG ASP A 35 3.706 2.685 6.708 1.00 0.00 C ATOM 570 OD1 ASP A 35 4.594 3.490 6.480 1.00 0.00 O ATOM 571 OD2 ASP A 35 2.792 2.883 7.491 1.00 0.00 O ATOM 0 H ASP A 35 1.683 0.267 3.802 1.00 0.00 H new ATOM 0 HA ASP A 35 2.522 2.349 4.467 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.126 0.613 6.494 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.761 0.952 5.962 1.00 0.00 H new ATOM 576 N PHE A 36 4.169 1.839 2.317 1.00 0.00 N ATOM 577 CA PHE A 36 5.263 2.160 1.357 1.00 0.00 C ATOM 578 C PHE A 36 5.352 3.676 1.141 1.00 0.00 C ATOM 579 O PHE A 36 5.931 4.143 0.180 1.00 0.00 O ATOM 580 CB PHE A 36 4.884 1.444 0.058 1.00 0.00 C ATOM 581 CG PHE A 36 5.053 -0.049 0.236 1.00 0.00 C ATOM 582 CD1 PHE A 36 6.147 -0.554 0.955 1.00 0.00 C ATOM 583 CD2 PHE A 36 4.113 -0.933 -0.315 1.00 0.00 C ATOM 584 CE1 PHE A 36 6.299 -1.936 1.121 1.00 0.00 C ATOM 585 CE2 PHE A 36 4.269 -2.313 -0.147 1.00 0.00 C ATOM 586 CZ PHE A 36 5.360 -2.814 0.569 1.00 0.00 C ATOM 0 H PHE A 36 3.271 1.607 1.892 1.00 0.00 H new ATOM 0 HA PHE A 36 6.238 1.838 1.722 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.853 1.675 -0.209 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.512 1.797 -0.760 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.872 0.124 1.381 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.269 -0.548 -0.869 1.00 0.00 H new ATOM 0 HE1 PHE A 36 7.141 -2.324 1.675 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.545 -2.993 -0.571 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.478 -3.880 0.696 1.00 0.00 H new ATOM 596 N CYS A 37 4.791 4.446 2.034 1.00 0.00 N ATOM 597 CA CYS A 37 4.850 5.928 1.889 1.00 0.00 C ATOM 598 C CYS A 37 4.830 6.588 3.270 1.00 0.00 C ATOM 599 O CYS A 37 5.512 7.566 3.503 1.00 0.00 O ATOM 600 CB CYS A 37 3.598 6.304 1.098 1.00 0.00 C ATOM 601 SG CYS A 37 3.885 7.858 0.222 1.00 0.00 S ATOM 602 OXT CYS A 37 4.070 6.087 4.204 1.00 0.00 O ATOM 0 H CYS A 37 4.294 4.111 2.859 1.00 0.00 H new ATOM 0 HA CYS A 37 5.759 6.259 1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.352 5.514 0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.746 6.405 1.771 1.00 0.00 H new ATOM 0 HG CYS A 37 2.821 8.178 -0.453 1.00 0.00 H new