USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 305 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 1 CYS N :NH3+ 175:sc= -0.107 (180deg=-0.135) USER MOD Single : A 9 LYS NZ :NH3+ -100:sc= -0.229 (180deg=-0.832) USER MOD Single : A 12 GLN :FLIP amide:sc= -1.13 F(o=-2!,f=-1.1) USER MOD Single : A 14 MET CE :methyl -120:sc= -2.77 (180deg=-5.34!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.318 K(o=-0.32,f=-2.1) USER MOD Single : A 34 SER OG : rot 8:sc= 0.982 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -14.024 -1.660 -4.133 1.00 0.00 N ATOM 2 CA CYS A 1 -13.989 -0.357 -3.419 1.00 0.00 C ATOM 3 C CYS A 1 -13.528 -0.521 -1.970 1.00 0.00 C ATOM 4 O CYS A 1 -13.622 0.412 -1.173 1.00 0.00 O ATOM 5 CB CYS A 1 -15.391 0.258 -3.465 1.00 0.00 C ATOM 6 SG CYS A 1 -15.505 1.929 -2.743 1.00 0.00 S ATOM 0 H1 CYS A 1 -14.421 -1.524 -5.085 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.059 -2.039 -4.211 1.00 0.00 H new ATOM 0 H3 CYS A 1 -14.617 -2.330 -3.603 1.00 0.00 H new ATOM 0 HA CYS A 1 -13.271 0.299 -3.911 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -15.722 0.300 -4.503 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -16.081 -0.400 -2.937 1.00 0.00 H new ATOM 13 N TRP A 2 -13.025 -1.707 -1.629 1.00 0.00 N ATOM 14 CA TRP A 2 -12.553 -1.967 -0.271 1.00 0.00 C ATOM 15 C TRP A 2 -11.360 -2.925 -0.262 1.00 0.00 C ATOM 16 O TRP A 2 -11.039 -3.518 0.767 1.00 0.00 O ATOM 17 CB TRP A 2 -13.683 -2.527 0.605 1.00 0.00 C ATOM 18 CG TRP A 2 -14.815 -3.137 -0.167 1.00 0.00 C ATOM 19 CD1 TRP A 2 -14.803 -4.321 -0.846 1.00 0.00 C ATOM 20 CD2 TRP A 2 -16.130 -2.593 -0.332 1.00 0.00 C ATOM 21 NE1 TRP A 2 -16.029 -4.547 -1.425 1.00 0.00 N ATOM 22 CE2 TRP A 2 -16.862 -3.502 -1.122 1.00 0.00 C ATOM 23 CE3 TRP A 2 -16.762 -1.427 0.112 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -18.190 -3.279 -1.477 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -18.081 -1.208 -0.239 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.783 -2.131 -1.026 1.00 0.00 C ATOM 0 H TRP A 2 -12.935 -2.496 -2.269 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.225 -1.013 0.143 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.268 -3.280 1.276 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.075 -1.724 1.230 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.954 -4.984 -0.918 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.278 -5.360 -1.988 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.229 -0.710 0.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.732 -3.987 -2.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.579 -0.311 0.099 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.813 -1.932 -1.282 1.00 0.00 H new ATOM 37 N LEU A 3 -10.700 -3.060 -1.409 1.00 0.00 N ATOM 38 CA LEU A 3 -9.533 -3.932 -1.527 1.00 0.00 C ATOM 39 C LEU A 3 -8.246 -3.167 -1.219 1.00 0.00 C ATOM 40 O LEU A 3 -7.149 -3.721 -1.306 1.00 0.00 O ATOM 41 CB LEU A 3 -9.450 -4.540 -2.935 1.00 0.00 C ATOM 42 CG LEU A 3 -10.781 -4.659 -3.684 1.00 0.00 C ATOM 43 CD1 LEU A 3 -10.555 -5.193 -5.090 1.00 0.00 C ATOM 44 CD2 LEU A 3 -11.745 -5.556 -2.921 1.00 0.00 C ATOM 0 H LEU A 3 -10.953 -2.577 -2.271 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.645 -4.736 -0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.770 -3.934 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.007 -5.533 -2.857 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.223 -3.666 -3.760 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.511 -5.271 -5.608 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.901 -4.514 -5.637 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.091 -6.178 -5.035 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.685 -5.629 -3.468 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.310 -6.550 -2.814 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.932 -5.133 -1.934 1.00 0.00 H new ATOM 56 N CYS A 4 -8.382 -1.883 -0.886 1.00 0.00 N ATOM 57 CA CYS A 4 -7.227 -1.039 -0.598 1.00 0.00 C ATOM 58 C CYS A 4 -6.216 -1.732 0.312 1.00 0.00 C ATOM 59 O CYS A 4 -5.227 -2.274 -0.165 1.00 0.00 O ATOM 60 CB CYS A 4 -7.685 0.274 0.027 1.00 0.00 C ATOM 61 SG CYS A 4 -6.967 1.727 -0.778 1.00 0.00 S ATOM 0 H CYS A 4 -9.281 -1.407 -0.810 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.724 -0.839 -1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.772 0.336 -0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.416 0.281 1.083 1.00 0.00 H new ATOM 66 N ARG A 5 -6.462 -1.714 1.620 1.00 0.00 N ATOM 67 CA ARG A 5 -5.558 -2.346 2.583 1.00 0.00 C ATOM 68 C ARG A 5 -4.842 -3.564 1.977 1.00 0.00 C ATOM 69 O ARG A 5 -3.663 -3.804 2.244 1.00 0.00 O ATOM 70 CB ARG A 5 -6.322 -2.751 3.852 1.00 0.00 C ATOM 71 CG ARG A 5 -7.258 -3.940 3.672 1.00 0.00 C ATOM 72 CD ARG A 5 -8.714 -3.549 3.875 1.00 0.00 C ATOM 73 NE ARG A 5 -9.618 -4.381 3.085 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.909 -4.546 3.363 1.00 0.00 C ATOM 75 NH1 ARG A 5 -11.455 -3.936 4.408 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.658 -5.323 2.593 1.00 0.00 N ATOM 0 H ARG A 5 -7.279 -1.269 2.039 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.796 -1.613 2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.602 -2.987 4.635 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.903 -1.897 4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.129 -4.356 2.673 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.990 -4.724 4.380 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.969 -3.637 4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.850 -2.503 3.600 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.237 -4.864 2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.884 -3.336 5.004 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.445 -4.067 4.615 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.245 -5.794 1.788 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.648 -5.450 2.806 1.00 0.00 H new ATOM 90 N ALA A 6 -5.561 -4.319 1.151 1.00 0.00 N ATOM 91 CA ALA A 6 -5.004 -5.499 0.505 1.00 0.00 C ATOM 92 C ALA A 6 -3.796 -5.165 -0.370 1.00 0.00 C ATOM 93 O ALA A 6 -2.781 -5.858 -0.316 1.00 0.00 O ATOM 94 CB ALA A 6 -6.074 -6.199 -0.322 1.00 0.00 C ATOM 0 H ALA A 6 -6.535 -4.132 0.914 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.658 -6.167 1.294 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.646 -7.080 -0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.895 -6.502 0.327 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.448 -5.517 -1.086 1.00 0.00 H new ATOM 100 N LEU A 7 -3.902 -4.117 -1.188 1.00 0.00 N ATOM 101 CA LEU A 7 -2.798 -3.744 -2.069 1.00 0.00 C ATOM 102 C LEU A 7 -1.675 -3.053 -1.306 1.00 0.00 C ATOM 103 O LEU A 7 -0.520 -3.072 -1.743 1.00 0.00 O ATOM 104 CB LEU A 7 -3.290 -2.899 -3.271 1.00 0.00 C ATOM 105 CG LEU A 7 -3.283 -1.361 -3.138 1.00 0.00 C ATOM 106 CD1 LEU A 7 -4.277 -0.900 -2.095 1.00 0.00 C ATOM 107 CD2 LEU A 7 -1.896 -0.820 -2.824 1.00 0.00 C ATOM 0 H LEU A 7 -4.727 -3.521 -1.258 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.381 -4.666 -2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.677 -3.161 -4.134 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.310 -3.208 -3.499 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.582 -0.959 -4.106 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.251 0.187 -2.023 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.279 -1.220 -2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.019 -1.334 -1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.940 0.266 -2.739 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.545 -1.243 -1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.209 -1.094 -3.624 1.00 0.00 H new ATOM 119 N ILE A 8 -1.987 -2.458 -0.159 1.00 0.00 N ATOM 120 CA ILE A 8 -0.954 -1.800 0.615 1.00 0.00 C ATOM 121 C ILE A 8 0.006 -2.838 1.160 1.00 0.00 C ATOM 122 O ILE A 8 1.200 -2.580 1.312 1.00 0.00 O ATOM 123 CB ILE A 8 -1.510 -0.908 1.749 1.00 0.00 C ATOM 124 CG1 ILE A 8 -2.044 -1.744 2.913 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.599 0.009 1.209 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.516 -1.299 4.257 1.00 0.00 C ATOM 0 H ILE A 8 -2.924 -2.420 0.243 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.426 -1.124 -0.057 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.689 -0.301 2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.133 -1.690 2.921 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.778 -2.789 2.753 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.983 0.632 2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.185 0.644 0.426 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.410 -0.592 0.798 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.933 -1.933 5.040 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.429 -1.380 4.266 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.804 -0.263 4.436 1.00 0.00 H new ATOM 138 N LYS A 9 -0.512 -4.039 1.394 1.00 0.00 N ATOM 139 CA LYS A 9 0.336 -5.124 1.852 1.00 0.00 C ATOM 140 C LYS A 9 0.983 -5.766 0.650 1.00 0.00 C ATOM 141 O LYS A 9 2.070 -6.336 0.734 1.00 0.00 O ATOM 142 CB LYS A 9 -0.388 -6.189 2.671 1.00 0.00 C ATOM 143 CG LYS A 9 -1.889 -6.036 2.724 1.00 0.00 C ATOM 144 CD LYS A 9 -2.357 -5.465 4.059 1.00 0.00 C ATOM 145 CE LYS A 9 -1.438 -4.368 4.587 1.00 0.00 C ATOM 146 NZ LYS A 9 -0.615 -4.839 5.736 1.00 0.00 N ATOM 0 H LYS A 9 -1.496 -4.280 1.276 1.00 0.00 H new ATOM 0 HA LYS A 9 1.072 -4.685 2.525 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.151 -7.169 2.257 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.001 -6.171 3.689 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.216 -5.382 1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.359 -7.006 2.560 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.364 -5.065 3.945 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.415 -6.269 4.793 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.782 -4.027 3.786 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.036 -3.511 4.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.041 -4.511 6.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.577 -5.878 5.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.349 -4.457 5.652 1.00 0.00 H new ATOM 160 N ARG A 10 0.341 -5.622 -0.500 1.00 0.00 N ATOM 161 CA ARG A 10 0.916 -6.136 -1.709 1.00 0.00 C ATOM 162 C ARG A 10 2.239 -5.413 -1.902 1.00 0.00 C ATOM 163 O ARG A 10 3.176 -5.915 -2.534 1.00 0.00 O ATOM 164 CB ARG A 10 -0.014 -5.913 -2.902 1.00 0.00 C ATOM 165 CG ARG A 10 -1.240 -6.807 -2.881 1.00 0.00 C ATOM 166 CD ARG A 10 -0.901 -8.221 -3.316 1.00 0.00 C ATOM 167 NE ARG A 10 -0.287 -8.990 -2.237 1.00 0.00 N ATOM 168 CZ ARG A 10 0.461 -10.073 -2.430 1.00 0.00 C ATOM 169 NH1 ARG A 10 0.683 -10.529 -3.656 1.00 0.00 N ATOM 170 NH2 ARG A 10 0.988 -10.706 -1.390 1.00 0.00 N ATOM 0 H ARG A 10 -0.562 -5.160 -0.610 1.00 0.00 H new ATOM 0 HA ARG A 10 1.069 -7.213 -1.638 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.333 -4.871 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.540 -6.089 -3.824 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.662 -6.825 -1.876 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.004 -6.395 -3.540 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.808 -8.725 -3.651 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.223 -8.186 -4.168 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.441 -8.678 -1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.279 -10.048 -4.460 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.258 -11.360 -3.795 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.819 -10.362 -0.445 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.562 -11.537 -1.536 1.00 0.00 H new ATOM 184 N ILE A 11 2.326 -4.239 -1.266 1.00 0.00 N ATOM 185 CA ILE A 11 3.541 -3.465 -1.296 1.00 0.00 C ATOM 186 C ILE A 11 4.443 -3.992 -0.211 1.00 0.00 C ATOM 187 O ILE A 11 5.652 -4.130 -0.391 1.00 0.00 O ATOM 188 CB ILE A 11 3.293 -1.962 -1.062 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.470 -1.371 -2.207 1.00 0.00 C ATOM 190 CG2 ILE A 11 4.618 -1.226 -0.913 1.00 0.00 C ATOM 191 CD1 ILE A 11 3.064 -1.627 -3.576 1.00 0.00 C ATOM 0 H ILE A 11 1.566 -3.818 -0.731 1.00 0.00 H new ATOM 0 HA ILE A 11 3.990 -3.563 -2.285 1.00 0.00 H new ATOM 0 HB ILE A 11 2.726 -1.841 -0.139 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.464 -1.788 -2.173 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.374 -0.296 -2.057 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.429 -0.165 -0.748 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.167 -1.633 -0.064 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.208 -1.352 -1.820 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.427 -1.179 -4.339 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.059 -1.185 -3.629 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.134 -2.701 -3.747 1.00 0.00 H new ATOM 203 N GLN A 12 3.817 -4.314 0.914 1.00 0.00 N ATOM 204 CA GLN A 12 4.510 -4.866 2.056 1.00 0.00 C ATOM 205 C GLN A 12 5.575 -5.825 1.610 1.00 0.00 C ATOM 206 O GLN A 12 6.756 -5.677 1.926 1.00 0.00 O ATOM 207 CB GLN A 12 3.529 -5.658 2.902 1.00 0.00 C ATOM 208 CG GLN A 12 3.288 -5.148 4.291 1.00 0.00 C ATOM 209 CD GLN A 12 4.173 -3.983 4.703 1.00 0.00 C ATOM 210 OE1 GLN A 12 5.483 -4.211 4.722 1.00 0.00 O flip ATOM 211 NE2 GLN A 12 3.686 -2.892 4.997 1.00 0.00 N flip ATOM 0 H GLN A 12 2.813 -4.197 1.054 1.00 0.00 H new ATOM 0 HA GLN A 12 4.950 -4.042 2.617 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.573 -5.690 2.378 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.888 -6.685 2.972 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.245 -4.842 4.375 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.437 -5.967 4.995 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.675 -2.761 4.969 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.293 -2.119 5.269 1.00 0.00 H new ATOM 220 N ALA A 13 5.125 -6.834 0.891 1.00 0.00 N ATOM 221 CA ALA A 13 6.013 -7.846 0.423 1.00 0.00 C ATOM 222 C ALA A 13 6.955 -7.284 -0.626 1.00 0.00 C ATOM 223 O ALA A 13 8.147 -7.593 -0.634 1.00 0.00 O ATOM 224 CB ALA A 13 5.243 -9.042 -0.116 1.00 0.00 C ATOM 0 H ALA A 13 4.149 -6.963 0.625 1.00 0.00 H new ATOM 0 HA ALA A 13 6.611 -8.192 1.266 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.945 -9.799 -0.466 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.622 -9.462 0.675 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.610 -8.724 -0.944 1.00 0.00 H new ATOM 230 N MET A 14 6.415 -6.444 -1.506 1.00 0.00 N ATOM 231 CA MET A 14 7.219 -5.823 -2.557 1.00 0.00 C ATOM 232 C MET A 14 8.528 -5.278 -1.977 1.00 0.00 C ATOM 233 O MET A 14 9.548 -5.219 -2.663 1.00 0.00 O ATOM 234 CB MET A 14 6.419 -4.713 -3.272 1.00 0.00 C ATOM 235 CG MET A 14 6.659 -3.297 -2.750 1.00 0.00 C ATOM 236 SD MET A 14 7.545 -2.259 -3.930 1.00 0.00 S ATOM 237 CE MET A 14 7.572 -0.693 -3.057 1.00 0.00 C ATOM 0 H MET A 14 5.430 -6.179 -1.513 1.00 0.00 H new ATOM 0 HA MET A 14 7.469 -6.582 -3.298 1.00 0.00 H new ATOM 0 HB2 MET A 14 6.664 -4.738 -4.334 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.356 -4.940 -3.185 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.701 -2.834 -2.514 1.00 0.00 H new ATOM 0 HG3 MET A 14 7.226 -3.348 -1.821 1.00 0.00 H new ATOM 0 HE1 MET A 14 7.061 0.064 -3.652 1.00 0.00 H new ATOM 0 HE2 MET A 14 7.067 -0.803 -2.098 1.00 0.00 H new ATOM 0 HE3 MET A 14 8.605 -0.387 -2.890 1.00 0.00 H new ATOM 247 N ILE A 15 8.485 -4.896 -0.700 1.00 0.00 N ATOM 248 CA ILE A 15 9.659 -4.368 -0.013 1.00 0.00 C ATOM 249 C ILE A 15 9.587 -4.659 1.486 1.00 0.00 C ATOM 250 O ILE A 15 8.909 -3.951 2.229 1.00 0.00 O ATOM 251 CB ILE A 15 9.798 -2.847 -0.217 1.00 0.00 C ATOM 252 CG1 ILE A 15 8.488 -2.141 0.140 1.00 0.00 C ATOM 253 CG2 ILE A 15 10.200 -2.540 -1.651 1.00 0.00 C ATOM 254 CD1 ILE A 15 8.576 -1.307 1.399 1.00 0.00 C ATOM 0 H ILE A 15 7.646 -4.944 -0.121 1.00 0.00 H new ATOM 0 HA ILE A 15 10.528 -4.865 -0.444 1.00 0.00 H new ATOM 0 HB ILE A 15 10.580 -2.476 0.445 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.192 -1.501 -0.691 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.704 -2.888 0.262 1.00 0.00 H new ATOM 0 HG21 ILE A 15 10.294 -1.462 -1.780 1.00 0.00 H new ATOM 0 HG22 ILE A 15 11.155 -3.017 -1.871 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.439 -2.921 -2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.612 -0.836 1.591 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.842 -1.946 2.241 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.337 -0.537 1.273 1.00 0.00 H new ATOM 266 N PRO A 16 10.280 -5.714 1.952 1.00 0.00 N ATOM 267 CA PRO A 16 10.277 -6.092 3.369 1.00 0.00 C ATOM 268 C PRO A 16 11.096 -5.144 4.239 1.00 0.00 C ATOM 269 O PRO A 16 10.601 -4.626 5.241 1.00 0.00 O ATOM 270 CB PRO A 16 10.900 -7.488 3.365 1.00 0.00 C ATOM 271 CG PRO A 16 11.764 -7.523 2.152 1.00 0.00 C ATOM 272 CD PRO A 16 11.107 -6.624 1.136 1.00 0.00 C ATOM 0 HA PRO A 16 9.273 -6.056 3.792 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.483 -7.662 4.269 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.133 -8.262 3.326 1.00 0.00 H new ATOM 0 HG2 PRO A 16 12.772 -7.177 2.383 1.00 0.00 H new ATOM 0 HG3 PRO A 16 11.856 -8.540 1.770 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.845 -6.076 0.550 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.500 -7.193 0.432 1.00 0.00 H new ATOM 280 N LYS A 17 12.350 -4.920 3.858 1.00 0.00 N ATOM 281 CA LYS A 17 13.230 -4.035 4.615 1.00 0.00 C ATOM 282 C LYS A 17 12.985 -2.576 4.250 1.00 0.00 C ATOM 283 O LYS A 17 13.232 -1.675 5.051 1.00 0.00 O ATOM 284 CB LYS A 17 14.694 -4.394 4.362 1.00 0.00 C ATOM 285 CG LYS A 17 15.629 -3.955 5.478 1.00 0.00 C ATOM 286 CD LYS A 17 16.990 -4.622 5.357 1.00 0.00 C ATOM 287 CE LYS A 17 17.893 -4.269 6.528 1.00 0.00 C ATOM 288 NZ LYS A 17 17.972 -5.374 7.524 1.00 0.00 N ATOM 0 H LYS A 17 12.779 -5.338 3.032 1.00 0.00 H new ATOM 0 HA LYS A 17 13.007 -4.168 5.674 1.00 0.00 H new ATOM 0 HB2 LYS A 17 14.778 -5.473 4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 17 15.016 -3.935 3.427 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.749 -2.872 5.449 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.186 -4.201 6.443 1.00 0.00 H new ATOM 0 HD2 LYS A 17 16.863 -5.703 5.308 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.465 -4.315 4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.893 -4.041 6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.520 -3.368 7.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.597 -5.093 8.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.022 -5.575 7.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 18.352 -6.227 7.067 1.00 0.00 H new ATOM 302 N GLY A 18 12.495 -2.355 3.039 1.00 0.00 N ATOM 303 CA GLY A 18 12.219 -1.007 2.585 1.00 0.00 C ATOM 304 C GLY A 18 10.987 -0.419 3.240 1.00 0.00 C ATOM 305 O GLY A 18 10.521 -0.919 4.264 1.00 0.00 O ATOM 0 H GLY A 18 12.283 -3.087 2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.079 -0.372 2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.085 -1.011 1.503 1.00 0.00 H new ATOM 309 N GLY A 19 10.457 0.644 2.648 1.00 0.00 N ATOM 310 CA GLY A 19 9.275 1.284 3.193 1.00 0.00 C ATOM 311 C GLY A 19 9.371 2.794 3.161 1.00 0.00 C ATOM 312 O GLY A 19 10.463 3.349 3.046 1.00 0.00 O ATOM 0 H GLY A 19 10.825 1.075 1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.399 0.966 2.627 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.127 0.954 4.221 1.00 0.00 H new ATOM 316 N ARG A 20 8.225 3.461 3.258 1.00 0.00 N ATOM 317 CA ARG A 20 8.182 4.917 3.238 1.00 0.00 C ATOM 318 C ARG A 20 6.739 5.418 3.323 1.00 0.00 C ATOM 319 O ARG A 20 6.250 5.744 4.404 1.00 0.00 O ATOM 320 CB ARG A 20 8.851 5.449 1.963 1.00 0.00 C ATOM 321 CG ARG A 20 10.251 5.998 2.185 1.00 0.00 C ATOM 322 CD ARG A 20 11.163 5.672 1.012 1.00 0.00 C ATOM 323 NE ARG A 20 12.379 6.483 1.014 1.00 0.00 N ATOM 324 CZ ARG A 20 13.248 6.516 0.005 1.00 0.00 C ATOM 325 NH1 ARG A 20 13.036 5.789 -1.086 1.00 0.00 N ATOM 326 NH2 ARG A 20 14.331 7.276 0.088 1.00 0.00 N ATOM 0 H ARG A 20 7.313 3.014 3.351 1.00 0.00 H new ATOM 0 HA ARG A 20 8.727 5.288 4.106 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.899 4.646 1.227 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.227 6.235 1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.203 7.078 2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.668 5.578 3.101 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.433 4.616 1.046 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.623 5.833 0.079 1.00 0.00 H new ATOM 0 HE ARG A 20 12.573 7.056 1.835 1.00 0.00 H new ATOM 0 HH11 ARG A 20 12.205 5.202 -1.154 1.00 0.00 H new ATOM 0 HH12 ARG A 20 13.704 5.818 -1.856 1.00 0.00 H new ATOM 0 HH21 ARG A 20 14.499 7.835 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 20 14.997 7.301 -0.684 1.00 0.00 H new ATOM 340 N MET A 21 6.070 5.476 2.170 1.00 0.00 N ATOM 341 CA MET A 21 4.683 5.938 2.077 1.00 0.00 C ATOM 342 C MET A 21 4.384 6.357 0.643 1.00 0.00 C ATOM 343 O MET A 21 5.211 7.009 0.007 1.00 0.00 O ATOM 344 CB MET A 21 4.428 7.120 3.030 1.00 0.00 C ATOM 345 CG MET A 21 3.698 8.291 2.385 1.00 0.00 C ATOM 346 SD MET A 21 3.293 9.595 3.565 1.00 0.00 S ATOM 347 CE MET A 21 4.698 10.688 3.359 1.00 0.00 C ATOM 0 H MET A 21 6.474 5.204 1.274 1.00 0.00 H new ATOM 0 HA MET A 21 4.025 5.119 2.368 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.846 6.767 3.882 1.00 0.00 H new ATOM 0 HB3 MET A 21 5.383 7.471 3.420 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.317 8.706 1.590 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.781 7.930 1.920 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.593 11.545 4.024 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.615 10.151 3.601 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.742 11.034 2.326 1.00 0.00 H new ATOM 357 N LEU A 22 3.208 5.994 0.132 1.00 0.00 N ATOM 358 CA LEU A 22 2.850 6.363 -1.234 1.00 0.00 C ATOM 359 C LEU A 22 1.550 5.706 -1.699 1.00 0.00 C ATOM 360 O LEU A 22 0.713 6.362 -2.316 1.00 0.00 O ATOM 361 CB LEU A 22 3.990 5.989 -2.189 1.00 0.00 C ATOM 362 CG LEU A 22 3.604 5.836 -3.664 1.00 0.00 C ATOM 363 CD1 LEU A 22 4.740 6.300 -4.563 1.00 0.00 C ATOM 364 CD2 LEU A 22 3.235 4.392 -3.973 1.00 0.00 C ATOM 0 H LEU A 22 2.501 5.456 0.632 1.00 0.00 H new ATOM 0 HA LEU A 22 2.689 7.441 -1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.766 6.751 -2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.430 5.051 -1.849 1.00 0.00 H new ATOM 0 HG LEU A 22 2.733 6.462 -3.858 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.448 6.184 -5.607 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.958 7.349 -4.361 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.628 5.700 -4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.964 4.303 -5.025 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.087 3.746 -3.762 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.390 4.092 -3.354 1.00 0.00 H new ATOM 376 N PRO A 23 1.369 4.397 -1.454 1.00 0.00 N ATOM 377 CA PRO A 23 0.193 3.674 -1.894 1.00 0.00 C ATOM 378 C PRO A 23 -0.948 3.674 -0.899 1.00 0.00 C ATOM 379 O PRO A 23 -2.086 3.658 -1.306 1.00 0.00 O ATOM 380 CB PRO A 23 0.710 2.242 -2.098 1.00 0.00 C ATOM 381 CG PRO A 23 2.128 2.244 -1.605 1.00 0.00 C ATOM 382 CD PRO A 23 2.279 3.490 -0.778 1.00 0.00 C ATOM 0 HA PRO A 23 -0.231 4.140 -2.784 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.104 1.525 -1.544 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.662 1.955 -3.148 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.335 1.354 -1.011 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.831 2.242 -2.438 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.999 3.328 0.263 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.304 3.861 -0.778 1.00 0.00 H new ATOM 390 N GLN A 24 -0.640 3.675 0.390 1.00 0.00 N ATOM 391 CA GLN A 24 -1.675 3.657 1.431 1.00 0.00 C ATOM 392 C GLN A 24 -2.351 5.010 1.546 1.00 0.00 C ATOM 393 O GLN A 24 -3.535 5.100 1.870 1.00 0.00 O ATOM 394 CB GLN A 24 -1.096 3.246 2.796 1.00 0.00 C ATOM 395 CG GLN A 24 0.225 2.494 2.727 1.00 0.00 C ATOM 396 CD GLN A 24 0.625 1.908 4.067 1.00 0.00 C ATOM 397 OE1 GLN A 24 -0.223 1.474 4.846 1.00 0.00 O ATOM 398 NE2 GLN A 24 1.922 1.902 4.347 1.00 0.00 N ATOM 0 H GLN A 24 0.316 3.688 0.747 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.416 2.914 1.135 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.957 4.142 3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.826 2.623 3.312 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.146 1.693 1.992 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.007 3.169 2.380 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.591 2.272 3.672 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.250 1.527 5.237 1.00 0.00 H new ATOM 407 N LEU A 25 -1.601 6.061 1.271 1.00 0.00 N ATOM 408 CA LEU A 25 -2.141 7.408 1.345 1.00 0.00 C ATOM 409 C LEU A 25 -2.937 7.720 0.097 1.00 0.00 C ATOM 410 O LEU A 25 -3.984 8.361 0.155 1.00 0.00 O ATOM 411 CB LEU A 25 -1.024 8.436 1.538 1.00 0.00 C ATOM 412 CG LEU A 25 -0.186 8.268 2.806 1.00 0.00 C ATOM 413 CD1 LEU A 25 -1.073 8.278 4.040 1.00 0.00 C ATOM 414 CD2 LEU A 25 0.634 6.986 2.746 1.00 0.00 C ATOM 0 H LEU A 25 -0.620 6.010 0.995 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.804 7.464 2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.359 8.390 0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.468 9.432 1.546 1.00 0.00 H new ATOM 0 HG LEU A 25 0.503 9.110 2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.458 8.157 4.931 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.609 9.225 4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.789 7.459 3.980 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.222 6.887 3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.035 6.130 2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.302 7.021 1.886 1.00 0.00 H new ATOM 426 N VAL A 26 -2.460 7.215 -1.023 1.00 0.00 N ATOM 427 CA VAL A 26 -3.158 7.389 -2.282 1.00 0.00 C ATOM 428 C VAL A 26 -4.247 6.347 -2.339 1.00 0.00 C ATOM 429 O VAL A 26 -5.359 6.589 -2.808 1.00 0.00 O ATOM 430 CB VAL A 26 -2.226 7.213 -3.482 1.00 0.00 C ATOM 431 CG1 VAL A 26 -2.979 7.427 -4.787 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.037 8.154 -3.379 1.00 0.00 C ATOM 0 H VAL A 26 -1.593 6.681 -1.088 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.561 8.401 -2.332 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.850 6.190 -3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.296 7.297 -5.627 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.789 6.702 -4.863 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.392 8.436 -4.808 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.386 8.013 -4.242 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.390 9.185 -3.355 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.481 7.939 -2.466 1.00 0.00 H new ATOM 442 N CYS A 27 -3.905 5.185 -1.809 1.00 0.00 N ATOM 443 CA CYS A 27 -4.824 4.077 -1.728 1.00 0.00 C ATOM 444 C CYS A 27 -6.012 4.483 -0.918 1.00 0.00 C ATOM 445 O CYS A 27 -7.156 4.405 -1.368 1.00 0.00 O ATOM 446 CB CYS A 27 -4.154 2.860 -1.065 1.00 0.00 C ATOM 447 SG CYS A 27 -5.176 1.953 0.151 1.00 0.00 S ATOM 0 H CYS A 27 -2.981 4.989 -1.424 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.130 3.802 -2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.851 2.164 -1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.244 3.196 -0.568 1.00 0.00 H new ATOM 452 N ARG A 28 -5.736 4.902 0.297 1.00 0.00 N ATOM 453 CA ARG A 28 -6.794 5.285 1.175 1.00 0.00 C ATOM 454 C ARG A 28 -7.538 6.477 0.593 1.00 0.00 C ATOM 455 O ARG A 28 -8.743 6.652 0.815 1.00 0.00 O ATOM 456 CB ARG A 28 -6.258 5.550 2.578 1.00 0.00 C ATOM 457 CG ARG A 28 -5.820 4.272 3.299 1.00 0.00 C ATOM 458 CD ARG A 28 -4.684 4.529 4.281 1.00 0.00 C ATOM 459 NE ARG A 28 -4.613 5.929 4.697 1.00 0.00 N ATOM 460 CZ ARG A 28 -5.502 6.508 5.502 1.00 0.00 C ATOM 461 NH1 ARG A 28 -6.530 5.813 5.973 1.00 0.00 N ATOM 462 NH2 ARG A 28 -5.366 7.784 5.834 1.00 0.00 N ATOM 0 H ARG A 28 -4.797 4.982 0.687 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.510 4.468 1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.412 6.234 2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.028 6.048 3.168 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.671 3.847 3.832 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.503 3.532 2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.817 3.898 5.160 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.738 4.241 3.822 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.838 6.495 4.351 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.641 4.832 5.719 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.209 6.260 6.589 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.580 8.324 5.473 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.048 8.226 6.451 1.00 0.00 H new ATOM 476 N LEU A 29 -6.828 7.262 -0.217 1.00 0.00 N ATOM 477 CA LEU A 29 -7.447 8.392 -0.884 1.00 0.00 C ATOM 478 C LEU A 29 -8.536 7.869 -1.810 1.00 0.00 C ATOM 479 O LEU A 29 -9.523 8.552 -2.088 1.00 0.00 O ATOM 480 CB LEU A 29 -6.406 9.200 -1.662 1.00 0.00 C ATOM 481 CG LEU A 29 -5.730 10.309 -0.856 1.00 0.00 C ATOM 482 CD1 LEU A 29 -4.425 10.737 -1.516 1.00 0.00 C ATOM 483 CD2 LEU A 29 -6.668 11.497 -0.701 1.00 0.00 C ATOM 0 H LEU A 29 -5.837 7.134 -0.421 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.888 9.061 -0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.640 8.519 -2.033 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.887 9.644 -2.534 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.496 9.921 0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.961 11.527 -0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.750 9.883 -1.575 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.630 11.107 -2.521 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.173 12.279 -0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.931 11.883 -1.686 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.573 11.181 -0.181 1.00 0.00 H new ATOM 495 N VAL A 30 -8.356 6.623 -2.246 1.00 0.00 N ATOM 496 CA VAL A 30 -9.320 5.953 -3.101 1.00 0.00 C ATOM 497 C VAL A 30 -10.338 5.213 -2.237 1.00 0.00 C ATOM 498 O VAL A 30 -11.492 5.038 -2.629 1.00 0.00 O ATOM 499 CB VAL A 30 -8.631 4.958 -4.064 1.00 0.00 C ATOM 500 CG1 VAL A 30 -9.648 4.035 -4.719 1.00 0.00 C ATOM 501 CG2 VAL A 30 -7.826 5.706 -5.117 1.00 0.00 C ATOM 0 H VAL A 30 -7.540 6.056 -2.015 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.822 6.709 -3.705 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.948 4.341 -3.480 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -9.135 3.347 -5.391 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.173 3.468 -3.950 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.365 4.628 -5.286 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.348 4.990 -5.786 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.490 6.352 -5.691 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.063 6.312 -4.629 1.00 0.00 H new ATOM 511 N LEU A 31 -9.900 4.798 -1.049 1.00 0.00 N ATOM 512 CA LEU A 31 -10.772 4.095 -0.111 1.00 0.00 C ATOM 513 C LEU A 31 -12.035 4.908 0.126 1.00 0.00 C ATOM 514 O LEU A 31 -13.103 4.360 0.400 1.00 0.00 O ATOM 515 CB LEU A 31 -10.042 3.836 1.214 1.00 0.00 C ATOM 516 CG LEU A 31 -10.925 3.804 2.468 1.00 0.00 C ATOM 517 CD1 LEU A 31 -10.268 2.978 3.563 1.00 0.00 C ATOM 518 CD2 LEU A 31 -11.203 5.219 2.960 1.00 0.00 C ATOM 0 H LEU A 31 -8.947 4.937 -0.714 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.047 3.131 -0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.517 2.884 1.138 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.284 4.608 1.346 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.875 3.336 2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.909 2.967 4.445 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -10.119 1.958 3.209 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.304 3.417 3.821 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.831 5.178 3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.261 5.712 3.202 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -11.716 5.781 2.180 1.00 0.00 H new ATOM 530 N ARG A 32 -11.901 6.223 -0.006 1.00 0.00 N ATOM 531 CA ARG A 32 -13.029 7.129 0.165 1.00 0.00 C ATOM 532 C ARG A 32 -14.152 6.755 -0.799 1.00 0.00 C ATOM 533 O ARG A 32 -15.303 7.148 -0.615 1.00 0.00 O ATOM 534 CB ARG A 32 -12.585 8.577 -0.074 1.00 0.00 C ATOM 535 CG ARG A 32 -13.680 9.604 0.166 1.00 0.00 C ATOM 536 CD ARG A 32 -14.294 10.088 -1.139 1.00 0.00 C ATOM 537 NE ARG A 32 -15.656 9.597 -1.315 1.00 0.00 N ATOM 538 CZ ARG A 32 -16.671 9.926 -0.522 1.00 0.00 C ATOM 539 NH1 ARG A 32 -16.485 10.753 0.499 1.00 0.00 N ATOM 540 NH2 ARG A 32 -17.877 9.424 -0.748 1.00 0.00 N ATOM 0 H ARG A 32 -11.020 6.685 -0.231 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.399 7.042 1.186 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.741 8.801 0.579 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.229 8.673 -1.100 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.457 9.168 0.794 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.269 10.453 0.712 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.296 11.178 -1.157 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.678 9.757 -1.975 1.00 0.00 H new ATOM 0 HE ARG A 32 -15.841 8.964 -2.093 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -15.559 11.140 0.679 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.268 11.001 1.103 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -18.026 8.786 -1.530 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -18.656 9.676 -0.140 1.00 0.00 H new ATOM 554 N CYS A 33 -13.798 5.987 -1.830 1.00 0.00 N ATOM 555 CA CYS A 33 -14.754 5.546 -2.835 1.00 0.00 C ATOM 556 C CYS A 33 -16.046 5.040 -2.191 1.00 0.00 C ATOM 557 O CYS A 33 -16.018 4.373 -1.155 1.00 0.00 O ATOM 558 CB CYS A 33 -14.116 4.452 -3.709 1.00 0.00 C ATOM 559 SG CYS A 33 -15.266 3.174 -4.330 1.00 0.00 S ATOM 0 H CYS A 33 -12.846 5.657 -1.988 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.016 6.398 -3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -13.634 4.928 -4.563 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.332 3.962 -3.132 1.00 0.00 H new ATOM 564 N SER A 34 -17.174 5.359 -2.820 1.00 0.00 N ATOM 565 CA SER A 34 -18.482 4.941 -2.326 1.00 0.00 C ATOM 566 C SER A 34 -19.596 5.681 -3.062 1.00 0.00 C ATOM 567 O SER A 34 -19.275 6.605 -3.839 1.00 0.00 O ATOM 568 CB SER A 34 -18.599 5.189 -0.818 1.00 0.00 C ATOM 569 OG SER A 34 -19.954 5.216 -0.406 1.00 0.00 O ATOM 570 OXT SER A 34 -20.776 5.331 -2.856 1.00 0.00 O ATOM 0 H SER A 34 -17.208 5.909 -3.678 1.00 0.00 H new ATOM 0 HA SER A 34 -18.585 3.872 -2.513 1.00 0.00 H new ATOM 0 HB2 SER A 34 -18.067 4.407 -0.276 1.00 0.00 H new ATOM 0 HB3 SER A 34 -18.120 6.135 -0.564 1.00 0.00 H new ATOM 0 HG SER A 34 -20.528 4.946 -1.153 1.00 0.00 H new