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 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= -0.427 K(o=-0.43,f=-2.4!) USER MOD Single : A 26 MET CE :methyl 164:sc= -8.82! (180deg=-9.79!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -116:sc= -4.51! USER MOD Single : A 37 CYS SG : rot 31:sc= -2.03! USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 4 -1.235 6.268 -2.716 1.00 0.00 N ATOM 40 CA LEU A 4 -2.546 5.761 -2.231 1.00 0.00 C ATOM 41 C LEU A 4 -2.971 4.570 -3.092 1.00 0.00 C ATOM 42 O LEU A 4 -2.701 4.515 -4.275 1.00 0.00 O ATOM 43 CB LEU A 4 -3.501 6.961 -2.380 1.00 0.00 C ATOM 44 CG LEU A 4 -4.871 6.507 -2.892 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.558 5.652 -1.826 1.00 0.00 C ATOM 46 CD2 LEU A 4 -5.735 7.733 -3.192 1.00 0.00 C ATOM 0 HA LEU A 4 -2.529 5.404 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.615 7.462 -1.419 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.073 7.688 -3.070 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.741 5.920 -3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.533 5.329 -2.191 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.944 4.778 -1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.687 6.239 -0.917 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.710 7.410 -3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.863 8.319 -2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.248 8.344 -3.952 1.00 0.00 H new ATOM 58 N ASP A 5 -3.627 3.611 -2.503 1.00 0.00 N ATOM 59 CA ASP A 5 -4.058 2.426 -3.285 1.00 0.00 C ATOM 60 C ASP A 5 -5.170 2.812 -4.260 1.00 0.00 C ATOM 61 O ASP A 5 -5.786 3.852 -4.134 1.00 0.00 O ATOM 62 CB ASP A 5 -4.567 1.432 -2.245 1.00 0.00 C ATOM 63 CG ASP A 5 -5.791 2.013 -1.535 1.00 0.00 C ATOM 64 OD1 ASP A 5 -5.604 2.802 -0.624 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.895 1.658 -1.913 1.00 0.00 O ATOM 0 H ASP A 5 -3.882 3.598 -1.515 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.250 2.007 -3.884 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.827 0.489 -2.725 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.782 1.215 -1.520 1.00 0.00 H new ATOM 70 N ARG A 6 -5.435 1.987 -5.232 1.00 0.00 N ATOM 71 CA ARG A 6 -6.513 2.326 -6.208 1.00 0.00 C ATOM 72 C ARG A 6 -7.462 1.143 -6.381 1.00 0.00 C ATOM 73 O ARG A 6 -8.249 1.094 -7.306 1.00 0.00 O ATOM 74 CB ARG A 6 -5.793 2.632 -7.520 1.00 0.00 C ATOM 75 CG ARG A 6 -4.912 1.445 -7.911 1.00 0.00 C ATOM 76 CD ARG A 6 -4.203 1.737 -9.240 1.00 0.00 C ATOM 77 NE ARG A 6 -5.290 1.810 -10.261 1.00 0.00 N ATOM 78 CZ ARG A 6 -5.898 2.944 -10.511 1.00 0.00 C ATOM 79 NH1 ARG A 6 -5.580 4.030 -9.857 1.00 0.00 N ATOM 80 NH2 ARG A 6 -6.830 2.988 -11.422 1.00 0.00 N ATOM 0 H ARG A 6 -4.959 1.100 -5.395 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.115 3.170 -5.872 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.520 2.833 -8.307 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.184 3.530 -7.412 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.176 1.254 -7.130 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.519 0.545 -8.003 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.646 2.673 -9.191 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.487 0.952 -9.484 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.562 0.969 -10.769 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.852 4.001 -9.143 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.060 4.907 -10.060 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.082 2.143 -11.935 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.307 3.867 -11.621 1.00 0.00 H new ATOM 94 N ILE A 7 -7.397 0.193 -5.495 1.00 0.00 N ATOM 95 CA ILE A 7 -8.297 -0.986 -5.601 1.00 0.00 C ATOM 96 C ILE A 7 -8.788 -1.385 -4.208 1.00 0.00 C ATOM 97 O ILE A 7 -8.780 -0.591 -3.289 1.00 0.00 O ATOM 98 CB ILE A 7 -7.436 -2.087 -6.227 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.447 -2.628 -5.181 1.00 0.00 C ATOM 100 CG2 ILE A 7 -6.669 -1.504 -7.420 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.256 -3.293 -5.878 1.00 0.00 C ATOM 0 H ILE A 7 -6.758 0.181 -4.700 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.185 -0.790 -6.202 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.072 -2.905 -6.567 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.098 -1.815 -4.544 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.948 -3.348 -4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.053 -2.282 -7.872 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.377 -1.127 -8.158 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.031 -0.688 -7.079 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.562 -3.673 -5.129 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.610 -4.118 -6.496 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.748 -2.562 -6.506 1.00 0.00 H new ATOM 113 N PHE A 8 -9.218 -2.604 -4.039 1.00 0.00 N ATOM 114 CA PHE A 8 -9.708 -3.034 -2.698 1.00 0.00 C ATOM 115 C PHE A 8 -9.205 -4.440 -2.380 1.00 0.00 C ATOM 116 O PHE A 8 -9.968 -5.324 -2.044 1.00 0.00 O ATOM 117 CB PHE A 8 -11.235 -3.013 -2.801 1.00 0.00 C ATOM 118 CG PHE A 8 -11.695 -4.064 -3.783 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.601 -3.823 -5.159 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.218 -5.278 -3.320 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.029 -4.794 -6.071 1.00 0.00 C ATOM 122 CE2 PHE A 8 -12.646 -6.250 -4.233 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.551 -6.008 -5.608 1.00 0.00 C ATOM 0 H PHE A 8 -9.252 -3.318 -4.766 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.351 -2.383 -1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.677 -3.198 -1.822 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.574 -2.028 -3.123 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.198 -2.887 -5.517 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.291 -5.465 -2.259 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.957 -4.607 -7.132 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.049 -7.186 -3.876 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.880 -6.758 -6.312 1.00 0.00 H new ATOM 133 N VAL A 9 -7.922 -4.654 -2.482 1.00 0.00 N ATOM 134 CA VAL A 9 -7.370 -6.004 -2.185 1.00 0.00 C ATOM 135 C VAL A 9 -5.941 -5.891 -1.640 1.00 0.00 C ATOM 136 O VAL A 9 -5.132 -6.781 -1.815 1.00 0.00 O ATOM 137 CB VAL A 9 -7.387 -6.741 -3.528 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.184 -6.314 -4.371 1.00 0.00 C ATOM 139 CG2 VAL A 9 -7.323 -8.249 -3.277 1.00 0.00 C ATOM 0 H VAL A 9 -7.234 -3.953 -2.758 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.949 -6.530 -1.426 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.304 -6.495 -4.063 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.202 -6.842 -5.325 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.228 -5.240 -4.550 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.263 -6.556 -3.840 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.335 -8.777 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.406 -8.490 -2.740 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.183 -8.556 -2.682 1.00 0.00 H new ATOM 149 N CYS A 10 -5.624 -4.814 -0.974 1.00 0.00 N ATOM 150 CA CYS A 10 -4.244 -4.678 -0.415 1.00 0.00 C ATOM 151 C CYS A 10 -4.168 -5.442 0.907 1.00 0.00 C ATOM 152 O CYS A 10 -3.105 -5.813 1.366 1.00 0.00 O ATOM 153 CB CYS A 10 -3.999 -3.177 -0.170 1.00 0.00 C ATOM 154 SG CYS A 10 -4.868 -2.152 -1.392 1.00 0.00 S ATOM 0 H CYS A 10 -6.251 -4.030 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.495 -5.080 -1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.334 -2.912 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.930 -2.970 -0.214 1.00 0.00 H new ATOM 159 N THR A 11 -5.295 -5.682 1.520 1.00 0.00 N ATOM 160 CA THR A 11 -5.310 -6.425 2.812 1.00 0.00 C ATOM 161 C THR A 11 -5.187 -7.930 2.551 1.00 0.00 C ATOM 162 O THR A 11 -4.435 -8.625 3.203 1.00 0.00 O ATOM 163 CB THR A 11 -6.669 -6.095 3.434 1.00 0.00 C ATOM 164 OG1 THR A 11 -6.777 -4.691 3.617 1.00 0.00 O ATOM 165 CG2 THR A 11 -6.808 -6.801 4.785 1.00 0.00 C ATOM 0 H THR A 11 -6.212 -5.393 1.179 1.00 0.00 H new ATOM 0 HA THR A 11 -4.483 -6.147 3.466 1.00 0.00 H new ATOM 0 HB THR A 11 -7.462 -6.438 2.769 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.648 -4.479 4.014 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.777 -6.562 5.222 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.730 -7.879 4.642 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.015 -6.466 5.454 1.00 0.00 H new ATOM 173 N SER A 12 -5.924 -8.434 1.597 1.00 0.00 N ATOM 174 CA SER A 12 -5.857 -9.892 1.285 1.00 0.00 C ATOM 175 C SER A 12 -4.445 -10.267 0.833 1.00 0.00 C ATOM 176 O SER A 12 -4.000 -11.385 1.007 1.00 0.00 O ATOM 177 CB SER A 12 -6.856 -10.101 0.148 1.00 0.00 C ATOM 178 OG SER A 12 -6.884 -11.476 -0.205 1.00 0.00 O ATOM 0 H SER A 12 -6.571 -7.898 1.019 1.00 0.00 H new ATOM 0 HA SER A 12 -6.091 -10.512 2.151 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.849 -9.772 0.456 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.574 -9.498 -0.715 1.00 0.00 H new ATOM 0 HG SER A 12 -7.525 -11.614 -0.933 1.00 0.00 H new ATOM 184 N TRP A 13 -3.738 -9.338 0.255 1.00 0.00 N ATOM 185 CA TRP A 13 -2.353 -9.629 -0.209 1.00 0.00 C ATOM 186 C TRP A 13 -1.384 -9.597 0.976 1.00 0.00 C ATOM 187 O TRP A 13 -0.596 -10.502 1.171 1.00 0.00 O ATOM 188 CB TRP A 13 -2.028 -8.502 -1.189 1.00 0.00 C ATOM 189 CG TRP A 13 -2.661 -8.775 -2.516 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.041 -9.991 -2.970 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.990 -7.822 -3.564 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.586 -9.842 -4.236 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.576 -8.522 -4.643 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.837 -6.431 -3.677 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.996 -7.860 -5.800 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.258 -5.760 -4.834 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.838 -6.472 -5.894 1.00 0.00 C ATOM 0 H TRP A 13 -4.061 -8.386 0.083 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.266 -10.614 -0.668 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.388 -7.552 -0.795 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.948 -8.411 -1.305 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.937 -10.923 -2.435 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.949 -10.612 -4.798 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.392 -5.873 -2.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.439 -8.414 -6.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.135 -4.690 -4.909 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.163 -5.950 -6.782 1.00 0.00 H new ATOM 208 N ALA A 14 -1.433 -8.559 1.767 1.00 0.00 N ATOM 209 CA ALA A 14 -0.512 -8.461 2.937 1.00 0.00 C ATOM 210 C ALA A 14 -0.397 -9.814 3.649 1.00 0.00 C ATOM 211 O ALA A 14 0.684 -10.335 3.839 1.00 0.00 O ATOM 212 CB ALA A 14 -1.155 -7.422 3.859 1.00 0.00 C ATOM 0 H ALA A 14 -2.073 -7.773 1.653 1.00 0.00 H new ATOM 0 HA ALA A 14 0.498 -8.178 2.640 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.536 -7.291 4.747 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.240 -6.471 3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.147 -7.763 4.155 1.00 0.00 H new ATOM 218 N ARG A 15 -1.501 -10.384 4.048 1.00 0.00 N ATOM 219 CA ARG A 15 -1.447 -11.699 4.754 1.00 0.00 C ATOM 220 C ARG A 15 -0.999 -12.806 3.793 1.00 0.00 C ATOM 221 O ARG A 15 -0.789 -13.936 4.188 1.00 0.00 O ATOM 222 CB ARG A 15 -2.876 -11.948 5.239 1.00 0.00 C ATOM 223 CG ARG A 15 -3.788 -12.208 4.041 1.00 0.00 C ATOM 224 CD ARG A 15 -4.581 -13.496 4.274 1.00 0.00 C ATOM 225 NE ARG A 15 -5.296 -13.280 5.570 1.00 0.00 N ATOM 226 CZ ARG A 15 -6.602 -13.135 5.619 1.00 0.00 C ATOM 227 NH1 ARG A 15 -7.331 -13.142 4.533 1.00 0.00 N ATOM 228 NH2 ARG A 15 -7.182 -12.972 6.776 1.00 0.00 N ATOM 0 H ARG A 15 -2.436 -9.999 3.917 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.733 -11.694 5.578 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.897 -12.802 5.916 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.235 -11.086 5.801 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.470 -11.369 3.900 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.195 -12.293 3.130 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.284 -13.680 3.461 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.921 -14.362 4.327 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.758 -13.244 6.436 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.888 -13.262 3.622 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.343 -13.028 4.597 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.623 -12.958 7.629 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.194 -12.858 6.828 1.00 0.00 H new ATOM 242 N LYS A 16 -0.848 -12.490 2.535 1.00 0.00 N ATOM 243 CA LYS A 16 -0.411 -13.523 1.551 1.00 0.00 C ATOM 244 C LYS A 16 1.060 -13.310 1.176 1.00 0.00 C ATOM 245 O LYS A 16 1.517 -13.750 0.140 1.00 0.00 O ATOM 246 CB LYS A 16 -1.311 -13.314 0.331 1.00 0.00 C ATOM 247 CG LYS A 16 -1.705 -14.674 -0.253 1.00 0.00 C ATOM 248 CD LYS A 16 -1.884 -14.545 -1.768 1.00 0.00 C ATOM 249 CE LYS A 16 -2.982 -15.504 -2.234 1.00 0.00 C ATOM 250 NZ LYS A 16 -2.462 -16.104 -3.494 1.00 0.00 N ATOM 0 H LYS A 16 -1.008 -11.561 2.146 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.493 -14.534 1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.203 -12.756 0.615 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.790 -12.721 -0.421 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.937 -15.415 -0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.630 -15.024 0.205 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.147 -13.520 -2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.947 -14.773 -2.277 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.181 -16.270 -1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.920 -14.976 -2.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.161 -16.774 -3.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.289 -15.352 -4.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.572 -16.606 -3.298 1.00 0.00 H new ATOM 264 N GLY A 17 1.803 -12.638 2.013 1.00 0.00 N ATOM 265 CA GLY A 17 3.244 -12.397 1.706 1.00 0.00 C ATOM 266 C GLY A 17 3.359 -11.533 0.450 1.00 0.00 C ATOM 267 O GLY A 17 4.122 -11.825 -0.450 1.00 0.00 O ATOM 0 H GLY A 17 1.476 -12.245 2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.728 -11.901 2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.759 -13.346 1.556 1.00 0.00 H new ATOM 271 N PHE A 18 2.602 -10.475 0.382 1.00 0.00 N ATOM 272 CA PHE A 18 2.657 -9.589 -0.816 1.00 0.00 C ATOM 273 C PHE A 18 3.510 -8.349 -0.527 1.00 0.00 C ATOM 274 O PHE A 18 4.144 -7.802 -1.406 1.00 0.00 O ATOM 275 CB PHE A 18 1.205 -9.176 -1.052 1.00 0.00 C ATOM 276 CG PHE A 18 0.787 -9.499 -2.467 1.00 0.00 C ATOM 277 CD1 PHE A 18 0.471 -10.816 -2.823 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.703 -8.478 -3.421 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.072 -11.111 -4.132 1.00 0.00 C ATOM 280 CE2 PHE A 18 0.306 -8.774 -4.731 1.00 0.00 C ATOM 281 CZ PHE A 18 -0.010 -10.091 -5.087 1.00 0.00 C ATOM 0 H PHE A 18 1.945 -10.184 1.106 1.00 0.00 H new ATOM 0 HA PHE A 18 3.100 -10.088 -1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.554 -9.694 -0.347 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.090 -8.108 -0.867 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.535 -11.604 -2.088 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.944 -7.462 -3.147 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.173 -12.127 -4.405 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.244 -7.986 -5.467 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.317 -10.319 -6.097 1.00 0.00 H new ATOM 291 N CYS A 19 3.515 -7.891 0.696 1.00 0.00 N ATOM 292 CA CYS A 19 4.310 -6.672 1.031 1.00 0.00 C ATOM 293 C CYS A 19 5.811 -6.983 1.062 1.00 0.00 C ATOM 294 O CYS A 19 6.619 -6.132 1.374 1.00 0.00 O ATOM 295 CB CYS A 19 3.833 -6.245 2.422 1.00 0.00 C ATOM 296 SG CYS A 19 2.062 -5.866 2.381 1.00 0.00 S ATOM 0 H CYS A 19 3.005 -8.306 1.476 1.00 0.00 H new ATOM 0 HA CYS A 19 4.167 -5.889 0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.026 -7.040 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.393 -5.371 2.755 1.00 0.00 H new ATOM 301 N ASP A 20 6.198 -8.191 0.753 1.00 0.00 N ATOM 302 CA ASP A 20 7.649 -8.530 0.786 1.00 0.00 C ATOM 303 C ASP A 20 8.155 -8.910 -0.607 1.00 0.00 C ATOM 304 O ASP A 20 9.285 -8.639 -0.961 1.00 0.00 O ATOM 305 CB ASP A 20 7.744 -9.726 1.730 1.00 0.00 C ATOM 306 CG ASP A 20 6.910 -10.880 1.173 1.00 0.00 C ATOM 307 OD1 ASP A 20 5.781 -10.633 0.782 1.00 0.00 O ATOM 308 OD2 ASP A 20 7.413 -11.990 1.146 1.00 0.00 O ATOM 0 H ASP A 20 5.577 -8.953 0.481 1.00 0.00 H new ATOM 0 HA ASP A 20 8.257 -7.687 1.115 1.00 0.00 H new ATOM 0 HB2 ASP A 20 8.784 -10.034 1.841 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.386 -9.450 2.722 1.00 0.00 H new ATOM 313 N VAL A 21 7.335 -9.544 -1.399 1.00 0.00 N ATOM 314 CA VAL A 21 7.787 -9.945 -2.764 1.00 0.00 C ATOM 315 C VAL A 21 7.001 -9.187 -3.837 1.00 0.00 C ATOM 316 O VAL A 21 7.515 -8.883 -4.895 1.00 0.00 O ATOM 317 CB VAL A 21 7.507 -11.447 -2.855 1.00 0.00 C ATOM 318 CG1 VAL A 21 8.569 -12.213 -2.067 1.00 0.00 C ATOM 319 CG2 VAL A 21 6.126 -11.752 -2.270 1.00 0.00 C ATOM 0 H VAL A 21 6.377 -9.801 -1.163 1.00 0.00 H new ATOM 0 HA VAL A 21 8.840 -9.716 -2.926 1.00 0.00 H new ATOM 0 HB VAL A 21 7.534 -11.754 -3.901 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.369 -13.283 -2.132 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.554 -12.002 -2.483 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.542 -11.902 -1.023 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.931 -12.822 -2.337 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.097 -11.442 -1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.365 -11.209 -2.831 1.00 0.00 H new ATOM 329 N ARG A 22 5.762 -8.876 -3.574 1.00 0.00 N ATOM 330 CA ARG A 22 4.953 -8.141 -4.586 1.00 0.00 C ATOM 331 C ARG A 22 4.928 -6.646 -4.261 1.00 0.00 C ATOM 332 O ARG A 22 4.316 -5.861 -4.957 1.00 0.00 O ATOM 333 CB ARG A 22 3.551 -8.740 -4.489 1.00 0.00 C ATOM 334 CG ARG A 22 3.183 -9.384 -5.827 1.00 0.00 C ATOM 335 CD ARG A 22 4.262 -10.397 -6.227 1.00 0.00 C ATOM 336 NE ARG A 22 3.516 -11.648 -6.537 1.00 0.00 N ATOM 337 CZ ARG A 22 3.086 -12.417 -5.572 1.00 0.00 C ATOM 338 NH1 ARG A 22 3.323 -12.101 -4.326 1.00 0.00 N ATOM 339 NH2 ARG A 22 2.421 -13.504 -5.853 1.00 0.00 N ATOM 0 H ARG A 22 5.276 -9.098 -2.705 1.00 0.00 H new ATOM 0 HA ARG A 22 5.364 -8.237 -5.591 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.515 -9.483 -3.692 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.828 -7.965 -4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.216 -9.880 -5.749 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.087 -8.618 -6.596 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.829 -10.050 -7.091 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.977 -10.553 -5.419 1.00 0.00 H new ATOM 0 HE ARG A 22 3.340 -11.906 -7.508 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.845 -11.253 -4.105 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.986 -12.703 -3.574 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.237 -13.753 -6.825 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.085 -14.105 -5.101 1.00 0.00 H new ATOM 353 N GLN A 23 5.592 -6.245 -3.210 1.00 0.00 N ATOM 354 CA GLN A 23 5.608 -4.800 -2.844 1.00 0.00 C ATOM 355 C GLN A 23 5.779 -3.939 -4.101 1.00 0.00 C ATOM 356 O GLN A 23 5.357 -2.801 -4.146 1.00 0.00 O ATOM 357 CB GLN A 23 6.813 -4.641 -1.915 1.00 0.00 C ATOM 358 CG GLN A 23 8.060 -5.214 -2.589 1.00 0.00 C ATOM 359 CD GLN A 23 9.035 -4.080 -2.903 1.00 0.00 C ATOM 360 OE1 GLN A 23 8.650 -2.928 -2.943 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.290 -4.357 -3.126 1.00 0.00 N ATOM 0 H GLN A 23 6.124 -6.856 -2.590 1.00 0.00 H new ATOM 0 HA GLN A 23 4.681 -4.483 -2.366 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.966 -3.588 -1.679 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.628 -5.155 -0.972 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.535 -5.946 -1.936 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.784 -5.735 -3.506 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.613 -5.324 -3.092 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.949 -3.607 -3.334 1.00 0.00 H new ATOM 370 N ARG A 24 6.393 -4.477 -5.118 1.00 0.00 N ATOM 371 CA ARG A 24 6.593 -3.694 -6.372 1.00 0.00 C ATOM 372 C ARG A 24 5.270 -3.069 -6.833 1.00 0.00 C ATOM 373 O ARG A 24 5.209 -1.901 -7.163 1.00 0.00 O ATOM 374 CB ARG A 24 7.091 -4.720 -7.394 1.00 0.00 C ATOM 375 CG ARG A 24 6.985 -4.141 -8.807 1.00 0.00 C ATOM 376 CD ARG A 24 6.092 -5.040 -9.665 1.00 0.00 C ATOM 377 NE ARG A 24 6.467 -4.716 -11.070 1.00 0.00 N ATOM 378 CZ ARG A 24 5.720 -5.123 -12.061 1.00 0.00 C ATOM 379 NH1 ARG A 24 4.651 -5.838 -11.830 1.00 0.00 N ATOM 380 NH2 ARG A 24 6.045 -4.818 -13.287 1.00 0.00 N ATOM 0 H ARG A 24 6.766 -5.426 -5.136 1.00 0.00 H new ATOM 0 HA ARG A 24 7.295 -2.871 -6.239 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.125 -4.989 -7.178 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.502 -5.634 -7.321 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.573 -3.133 -8.768 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.976 -4.063 -9.254 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.261 -6.094 -9.443 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.036 -4.841 -9.481 1.00 0.00 H new ATOM 0 HE ARG A 24 7.310 -4.174 -11.259 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.397 -6.081 -10.872 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.071 -6.154 -12.607 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.881 -4.263 -13.470 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.463 -5.135 -14.063 1.00 0.00 H new ATOM 394 N LEU A 25 4.212 -3.836 -6.867 1.00 0.00 N ATOM 395 CA LEU A 25 2.901 -3.281 -7.318 1.00 0.00 C ATOM 396 C LEU A 25 2.120 -2.706 -6.130 1.00 0.00 C ATOM 397 O LEU A 25 1.402 -1.734 -6.258 1.00 0.00 O ATOM 398 CB LEU A 25 2.159 -4.470 -7.951 1.00 0.00 C ATOM 399 CG LEU A 25 1.347 -5.230 -6.892 1.00 0.00 C ATOM 400 CD1 LEU A 25 0.023 -4.504 -6.645 1.00 0.00 C ATOM 401 CD2 LEU A 25 1.060 -6.648 -7.389 1.00 0.00 C ATOM 0 H LEU A 25 4.199 -4.821 -6.603 1.00 0.00 H new ATOM 0 HA LEU A 25 3.022 -2.461 -8.026 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.495 -4.113 -8.738 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.876 -5.144 -8.420 1.00 0.00 H new ATOM 0 HG LEU A 25 1.917 -5.276 -5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.553 -5.044 -5.893 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.223 -3.492 -6.292 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.546 -4.458 -7.574 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.484 -7.187 -6.637 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.491 -6.600 -8.317 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.001 -7.169 -7.567 1.00 0.00 H new ATOM 413 N MET A 26 2.253 -3.300 -4.978 1.00 0.00 N ATOM 414 CA MET A 26 1.517 -2.793 -3.787 1.00 0.00 C ATOM 415 C MET A 26 1.934 -1.352 -3.480 1.00 0.00 C ATOM 416 O MET A 26 1.111 -0.490 -3.250 1.00 0.00 O ATOM 417 CB MET A 26 1.934 -3.719 -2.646 1.00 0.00 C ATOM 418 CG MET A 26 0.911 -4.843 -2.494 1.00 0.00 C ATOM 419 SD MET A 26 -0.177 -4.474 -1.096 1.00 0.00 S ATOM 420 CE MET A 26 0.091 -6.012 -0.185 1.00 0.00 C ATOM 0 H MET A 26 2.841 -4.116 -4.809 1.00 0.00 H new ATOM 0 HA MET A 26 0.438 -2.787 -3.940 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.921 -4.137 -2.846 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.010 -3.155 -1.716 1.00 0.00 H new ATOM 0 HG2 MET A 26 0.326 -4.944 -3.408 1.00 0.00 H new ATOM 0 HG3 MET A 26 1.419 -5.794 -2.333 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.255 -5.892 0.841 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.464 -6.819 -0.663 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.154 -6.253 -0.183 1.00 0.00 H new ATOM 430 N LYS A 27 3.212 -1.092 -3.473 1.00 0.00 N ATOM 431 CA LYS A 27 3.698 0.286 -3.176 1.00 0.00 C ATOM 432 C LYS A 27 2.952 1.319 -4.028 1.00 0.00 C ATOM 433 O LYS A 27 2.923 2.492 -3.708 1.00 0.00 O ATOM 434 CB LYS A 27 5.183 0.263 -3.540 1.00 0.00 C ATOM 435 CG LYS A 27 5.738 1.688 -3.542 1.00 0.00 C ATOM 436 CD LYS A 27 7.266 1.636 -3.575 1.00 0.00 C ATOM 437 CE LYS A 27 7.715 0.708 -4.707 1.00 0.00 C ATOM 438 NZ LYS A 27 9.195 0.612 -4.566 1.00 0.00 N ATOM 0 H LYS A 27 3.944 -1.777 -3.661 1.00 0.00 H new ATOM 0 HA LYS A 27 3.532 0.564 -2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.732 -0.350 -2.826 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.319 -0.192 -4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.363 2.235 -4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.400 2.223 -2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.672 2.636 -3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.650 1.277 -2.620 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.246 -0.273 -4.622 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.437 1.111 -5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.575 -0.009 -5.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.615 1.559 -4.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.430 0.219 -3.632 1.00 0.00 H new ATOM 452 N ARG A 28 2.364 0.902 -5.117 1.00 0.00 N ATOM 453 CA ARG A 28 1.642 1.874 -5.987 1.00 0.00 C ATOM 454 C ARG A 28 0.124 1.815 -5.769 1.00 0.00 C ATOM 455 O ARG A 28 -0.469 2.714 -5.207 1.00 0.00 O ATOM 456 CB ARG A 28 1.983 1.451 -7.417 1.00 0.00 C ATOM 457 CG ARG A 28 3.053 2.381 -7.985 1.00 0.00 C ATOM 458 CD ARG A 28 2.413 3.339 -8.993 1.00 0.00 C ATOM 459 NE ARG A 28 1.292 3.985 -8.254 1.00 0.00 N ATOM 460 CZ ARG A 28 1.535 4.939 -7.394 1.00 0.00 C ATOM 461 NH1 ARG A 28 2.762 5.331 -7.180 1.00 0.00 N ATOM 462 NH2 ARG A 28 0.551 5.504 -6.749 1.00 0.00 N ATOM 0 H ARG A 28 2.352 -0.065 -5.441 1.00 0.00 H new ATOM 0 HA ARG A 28 1.941 2.899 -5.765 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.340 0.421 -7.427 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.089 1.485 -8.040 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.525 2.945 -7.180 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.837 1.798 -8.468 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.132 4.079 -9.345 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.050 2.804 -9.871 1.00 0.00 H new ATOM 0 HE ARG A 28 0.332 3.682 -8.420 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.533 4.893 -7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.950 6.076 -6.509 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.409 5.201 -6.916 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.742 6.248 -6.078 1.00 0.00 H new ATOM 476 N LEU A 29 -0.508 0.779 -6.251 1.00 0.00 N ATOM 477 CA LEU A 29 -1.997 0.675 -6.120 1.00 0.00 C ATOM 478 C LEU A 29 -2.429 0.072 -4.776 1.00 0.00 C ATOM 479 O LEU A 29 -3.605 -0.117 -4.535 1.00 0.00 O ATOM 480 CB LEU A 29 -2.434 -0.231 -7.274 1.00 0.00 C ATOM 481 CG LEU A 29 -1.562 -1.486 -7.315 1.00 0.00 C ATOM 482 CD1 LEU A 29 -2.448 -2.717 -7.506 1.00 0.00 C ATOM 483 CD2 LEU A 29 -0.577 -1.380 -8.484 1.00 0.00 C ATOM 0 H LEU A 29 -0.061 -0.002 -6.731 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.457 1.662 -6.157 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.481 -0.510 -7.152 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.356 0.307 -8.219 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.011 -1.578 -6.379 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.826 -3.612 -7.535 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.152 -2.791 -6.677 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.999 -2.627 -8.442 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.047 -2.273 -8.516 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.130 -1.290 -9.419 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.054 -0.502 -8.349 1.00 0.00 H new ATOM 495 N CYS A 30 -1.517 -0.229 -3.894 1.00 0.00 N ATOM 496 CA CYS A 30 -1.947 -0.812 -2.585 1.00 0.00 C ATOM 497 C CYS A 30 -0.847 -0.668 -1.521 1.00 0.00 C ATOM 498 O CYS A 30 -0.509 -1.625 -0.854 1.00 0.00 O ATOM 499 CB CYS A 30 -2.211 -2.286 -2.892 1.00 0.00 C ATOM 500 SG CYS A 30 -3.983 -2.565 -3.161 1.00 0.00 S ATOM 0 H CYS A 30 -0.512 -0.102 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.823 -0.305 -2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.650 -2.586 -3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.860 -2.905 -2.067 1.00 0.00 H new ATOM 505 N PRO A 31 -0.328 0.527 -1.388 1.00 0.00 N ATOM 506 CA PRO A 31 0.732 0.783 -0.383 1.00 0.00 C ATOM 507 C PRO A 31 0.128 0.933 1.020 1.00 0.00 C ATOM 508 O PRO A 31 0.796 0.736 2.015 1.00 0.00 O ATOM 509 CB PRO A 31 1.344 2.104 -0.837 1.00 0.00 C ATOM 510 CG PRO A 31 0.264 2.792 -1.618 1.00 0.00 C ATOM 511 CD PRO A 31 -0.668 1.731 -2.152 1.00 0.00 C ATOM 0 HA PRO A 31 1.457 -0.028 -0.320 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.657 2.706 0.016 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.229 1.937 -1.452 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.279 3.493 -0.984 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.694 3.370 -2.436 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.712 2.011 -2.009 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.523 1.577 -3.221 1.00 0.00 H new ATOM 519 N ARG A 32 -1.124 1.295 1.107 1.00 0.00 N ATOM 520 CA ARG A 32 -1.759 1.473 2.446 1.00 0.00 C ATOM 521 C ARG A 32 -1.804 0.148 3.219 1.00 0.00 C ATOM 522 O ARG A 32 -2.163 0.112 4.378 1.00 0.00 O ATOM 523 CB ARG A 32 -3.177 1.969 2.150 1.00 0.00 C ATOM 524 CG ARG A 32 -3.911 0.942 1.286 1.00 0.00 C ATOM 525 CD ARG A 32 -4.538 -0.124 2.188 1.00 0.00 C ATOM 526 NE ARG A 32 -5.939 -0.271 1.703 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.792 -0.995 2.379 1.00 0.00 C ATOM 528 NH1 ARG A 32 -6.428 -1.561 3.499 1.00 0.00 N ATOM 529 NH2 ARG A 32 -8.011 -1.146 1.941 1.00 0.00 N ATOM 0 H ARG A 32 -1.734 1.475 0.310 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.198 2.171 3.067 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.719 2.129 3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.137 2.929 1.636 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.683 1.433 0.694 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.218 0.479 0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.996 -1.067 2.118 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.513 0.181 3.234 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.233 0.193 0.844 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.477 -1.438 3.847 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.095 -2.126 4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.299 -0.699 1.071 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.676 -1.711 2.469 1.00 0.00 H new ATOM 543 N SER A 33 -1.449 -0.940 2.593 1.00 0.00 N ATOM 544 CA SER A 33 -1.484 -2.248 3.312 1.00 0.00 C ATOM 545 C SER A 33 -0.093 -2.623 3.830 1.00 0.00 C ATOM 546 O SER A 33 0.042 -3.389 4.763 1.00 0.00 O ATOM 547 CB SER A 33 -1.952 -3.261 2.269 1.00 0.00 C ATOM 548 OG SER A 33 -3.296 -3.634 2.546 1.00 0.00 O ATOM 0 H SER A 33 -1.138 -0.982 1.622 1.00 0.00 H new ATOM 0 HA SER A 33 -2.142 -2.214 4.181 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.880 -2.831 1.270 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.308 -4.140 2.285 1.00 0.00 H new ATOM 0 HG SER A 33 -3.332 -4.588 2.768 1.00 0.00 H new ATOM 554 N CYS A 34 0.940 -2.100 3.232 1.00 0.00 N ATOM 555 CA CYS A 34 2.314 -2.449 3.698 1.00 0.00 C ATOM 556 C CYS A 34 3.029 -1.204 4.233 1.00 0.00 C ATOM 557 O CYS A 34 4.227 -1.206 4.438 1.00 0.00 O ATOM 558 CB CYS A 34 3.041 -2.981 2.459 1.00 0.00 C ATOM 559 SG CYS A 34 1.943 -4.055 1.492 1.00 0.00 S ATOM 0 H CYS A 34 0.896 -1.451 2.447 1.00 0.00 H new ATOM 0 HA CYS A 34 2.293 -3.181 4.506 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.380 -2.148 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.929 -3.536 2.761 1.00 0.00 H new ATOM 564 N ASP A 35 2.306 -0.141 4.459 1.00 0.00 N ATOM 565 CA ASP A 35 2.948 1.102 4.978 1.00 0.00 C ATOM 566 C ASP A 35 4.097 1.526 4.061 1.00 0.00 C ATOM 567 O ASP A 35 5.044 2.160 4.488 1.00 0.00 O ATOM 568 CB ASP A 35 3.475 0.725 6.363 1.00 0.00 C ATOM 569 CG ASP A 35 4.181 1.932 6.984 1.00 0.00 C ATOM 570 OD1 ASP A 35 3.506 2.729 7.615 1.00 0.00 O ATOM 571 OD2 ASP A 35 5.383 2.039 6.817 1.00 0.00 O ATOM 0 H ASP A 35 1.299 -0.079 4.307 1.00 0.00 H new ATOM 0 HA ASP A 35 2.253 1.940 5.021 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.653 0.402 7.002 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.166 -0.114 6.285 1.00 0.00 H new ATOM 576 N PHE A 36 4.023 1.182 2.806 1.00 0.00 N ATOM 577 CA PHE A 36 5.110 1.566 1.860 1.00 0.00 C ATOM 578 C PHE A 36 5.201 3.089 1.743 1.00 0.00 C ATOM 579 O PHE A 36 6.222 3.632 1.369 1.00 0.00 O ATOM 580 CB PHE A 36 4.709 0.947 0.520 1.00 0.00 C ATOM 581 CG PHE A 36 4.846 -0.562 0.572 1.00 0.00 C ATOM 582 CD1 PHE A 36 5.748 -1.171 1.462 1.00 0.00 C ATOM 583 CD2 PHE A 36 4.073 -1.357 -0.283 1.00 0.00 C ATOM 584 CE1 PHE A 36 5.869 -2.566 1.491 1.00 0.00 C ATOM 585 CE2 PHE A 36 4.199 -2.750 -0.252 1.00 0.00 C ATOM 586 CZ PHE A 36 5.096 -3.354 0.635 1.00 0.00 C ATOM 0 H PHE A 36 3.256 0.651 2.393 1.00 0.00 H new ATOM 0 HA PHE A 36 6.087 1.217 2.194 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.680 1.217 0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.337 1.348 -0.275 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.348 -0.563 2.123 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.378 -0.894 -0.968 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.561 -3.033 2.176 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.603 -3.360 -0.914 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.191 -4.430 0.658 1.00 0.00 H new ATOM 596 N CYS A 37 4.144 3.784 2.055 1.00 0.00 N ATOM 597 CA CYS A 37 4.176 5.267 1.956 1.00 0.00 C ATOM 598 C CYS A 37 2.849 5.859 2.442 1.00 0.00 C ATOM 599 O CYS A 37 1.791 5.474 1.986 1.00 0.00 O ATOM 600 CB CYS A 37 4.376 5.545 0.470 1.00 0.00 C ATOM 601 SG CYS A 37 3.062 4.739 -0.475 1.00 0.00 S ATOM 602 OXT CYS A 37 2.863 6.786 3.359 1.00 0.00 O ATOM 0 H CYS A 37 3.260 3.388 2.374 1.00 0.00 H new ATOM 0 HA CYS A 37 4.960 5.712 2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.365 6.619 0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.350 5.176 0.148 1.00 0.00 H new ATOM 0 HG CYS A 37 1.978 4.694 0.241 1.00 0.00 H new