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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 152:sc= -1.12 (180deg=-2.58!) USER MOD Single : A 12 GLN :FLIP amide:sc= -0.786! C(o=-1.3!,f=-0.79!) USER MOD Single : A 14 MET CE :methyl 132:sc= -0.814 (180deg=-2.73) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -162:sc= -0.499 (180deg=-1.31) USER MOD Single : A 24 GLN : amide:sc= -9.58! C(o=-9.6!,f=-20!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -14.981 -0.292 -2.717 1.00 0.00 N ATOM 2 CA CYS A 1 -13.999 0.761 -2.351 1.00 0.00 C ATOM 3 C CYS A 1 -13.366 0.471 -0.988 1.00 0.00 C ATOM 4 O CYS A 1 -13.385 1.314 -0.093 1.00 0.00 O ATOM 5 CB CYS A 1 -14.724 2.115 -2.335 1.00 0.00 C ATOM 6 SG CYS A 1 -13.947 3.397 -3.378 1.00 0.00 S ATOM 0 H1 CYS A 1 -15.396 -0.072 -3.645 1.00 0.00 H new ATOM 0 H2 CYS A 1 -14.501 -1.214 -2.762 1.00 0.00 H new ATOM 0 H3 CYS A 1 -15.734 -0.328 -2.001 1.00 0.00 H new ATOM 0 HA CYS A 1 -13.193 0.780 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -15.752 1.967 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -14.769 2.477 -1.308 1.00 0.00 H new ATOM 13 N TRP A 2 -12.804 -0.729 -0.833 1.00 0.00 N ATOM 14 CA TRP A 2 -12.173 -1.112 0.431 1.00 0.00 C ATOM 15 C TRP A 2 -11.155 -2.243 0.254 1.00 0.00 C ATOM 16 O TRP A 2 -10.822 -2.937 1.213 1.00 0.00 O ATOM 17 CB TRP A 2 -13.238 -1.525 1.451 1.00 0.00 C ATOM 18 CG TRP A 2 -14.357 -2.331 0.864 1.00 0.00 C ATOM 19 CD1 TRP A 2 -14.245 -3.417 0.043 1.00 0.00 C ATOM 20 CD2 TRP A 2 -15.761 -2.114 1.054 1.00 0.00 C ATOM 21 NE1 TRP A 2 -15.493 -3.890 -0.286 1.00 0.00 N ATOM 22 CE2 TRP A 2 -16.440 -3.107 0.321 1.00 0.00 C ATOM 23 CE3 TRP A 2 -16.510 -1.178 1.773 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -17.830 -3.189 0.288 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -17.889 -1.260 1.738 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.537 -2.260 1.001 1.00 0.00 C ATOM 0 H TRP A 2 -12.773 -1.445 -1.558 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.633 -0.239 0.797 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.763 -2.103 2.244 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.652 -0.629 1.913 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.312 -3.842 -0.298 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.683 -4.693 -0.885 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.020 -0.405 2.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.332 -3.958 -0.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.477 -0.541 2.288 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.616 -2.298 0.996 1.00 0.00 H new ATOM 37 N LEU A 3 -10.653 -2.416 -0.965 1.00 0.00 N ATOM 38 CA LEU A 3 -9.662 -3.456 -1.245 1.00 0.00 C ATOM 39 C LEU A 3 -8.240 -2.925 -1.058 1.00 0.00 C ATOM 40 O LEU A 3 -7.261 -3.644 -1.276 1.00 0.00 O ATOM 41 CB LEU A 3 -9.833 -3.990 -2.669 1.00 0.00 C ATOM 42 CG LEU A 3 -11.214 -4.567 -2.985 1.00 0.00 C ATOM 43 CD1 LEU A 3 -11.249 -5.121 -4.400 1.00 0.00 C ATOM 44 CD2 LEU A 3 -11.581 -5.648 -1.980 1.00 0.00 C ATOM 0 H LEU A 3 -10.914 -1.852 -1.774 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.824 -4.269 -0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.625 -3.182 -3.371 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.085 -4.764 -2.842 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.948 -3.765 -2.912 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.239 -5.527 -4.607 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.029 -4.323 -5.109 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.504 -5.911 -4.500 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.566 -6.048 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.844 -6.450 -2.023 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.596 -5.222 -0.977 1.00 0.00 H new ATOM 56 N CYS A 4 -8.131 -1.657 -0.669 1.00 0.00 N ATOM 57 CA CYS A 4 -6.837 -1.014 -0.472 1.00 0.00 C ATOM 58 C CYS A 4 -5.904 -1.861 0.393 1.00 0.00 C ATOM 59 O CYS A 4 -4.998 -2.513 -0.121 1.00 0.00 O ATOM 60 CB CYS A 4 -7.031 0.366 0.151 1.00 0.00 C ATOM 61 SG CYS A 4 -6.724 1.731 -1.011 1.00 0.00 S ATOM 0 H CYS A 4 -8.931 -1.052 -0.483 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.366 -0.908 -1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.049 0.445 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.362 0.468 1.005 1.00 0.00 H new ATOM 66 N ARG A 5 -6.131 -1.837 1.705 1.00 0.00 N ATOM 67 CA ARG A 5 -5.314 -2.599 2.660 1.00 0.00 C ATOM 68 C ARG A 5 -4.748 -3.878 2.038 1.00 0.00 C ATOM 69 O ARG A 5 -3.620 -4.273 2.326 1.00 0.00 O ATOM 70 CB ARG A 5 -6.143 -2.964 3.894 1.00 0.00 C ATOM 71 CG ARG A 5 -6.712 -1.761 4.631 1.00 0.00 C ATOM 72 CD ARG A 5 -8.107 -2.042 5.172 1.00 0.00 C ATOM 73 NE ARG A 5 -8.954 -2.720 4.191 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.022 -3.448 4.510 1.00 0.00 C ATOM 75 NH1 ARG A 5 -10.389 -3.581 5.779 1.00 0.00 N ATOM 76 NH2 ARG A 5 -10.727 -4.042 3.557 1.00 0.00 N ATOM 0 H ARG A 5 -6.879 -1.295 2.138 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.478 -1.961 2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.964 -3.613 3.589 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.521 -3.538 4.581 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.050 -1.491 5.454 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.748 -0.905 3.957 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.030 -2.656 6.069 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.576 -1.104 5.468 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.712 -2.630 3.204 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.852 -3.124 6.516 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.208 -4.140 6.017 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.451 -3.941 2.580 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.545 -4.600 3.801 1.00 0.00 H new ATOM 90 N ALA A 6 -5.545 -4.520 1.191 1.00 0.00 N ATOM 91 CA ALA A 6 -5.133 -5.753 0.535 1.00 0.00 C ATOM 92 C ALA A 6 -3.933 -5.550 -0.393 1.00 0.00 C ATOM 93 O ALA A 6 -2.905 -6.202 -0.225 1.00 0.00 O ATOM 94 CB ALA A 6 -6.298 -6.351 -0.239 1.00 0.00 C ATOM 0 H ALA A 6 -6.483 -4.205 0.943 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.821 -6.444 1.318 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.977 -7.272 -0.725 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.117 -6.568 0.447 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.636 -5.641 -0.994 1.00 0.00 H new ATOM 100 N LEU A 7 -4.062 -4.662 -1.383 1.00 0.00 N ATOM 101 CA LEU A 7 -2.971 -4.429 -2.328 1.00 0.00 C ATOM 102 C LEU A 7 -1.848 -3.619 -1.702 1.00 0.00 C ATOM 103 O LEU A 7 -0.680 -3.775 -2.075 1.00 0.00 O ATOM 104 CB LEU A 7 -3.484 -3.774 -3.631 1.00 0.00 C ATOM 105 CG LEU A 7 -3.590 -2.238 -3.665 1.00 0.00 C ATOM 106 CD1 LEU A 7 -4.542 -1.734 -2.602 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.226 -1.575 -3.516 1.00 0.00 C ATOM 0 H LEU A 7 -4.898 -4.101 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.557 -5.402 -2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.826 -4.083 -4.443 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.471 -4.183 -3.846 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.988 -1.965 -4.642 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.597 -0.646 -2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.533 -2.155 -2.772 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.182 -2.037 -1.619 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.343 -0.492 -3.545 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.782 -1.867 -2.564 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.576 -1.892 -4.332 1.00 0.00 H new ATOM 119 N ILE A 8 -2.180 -2.768 -0.741 1.00 0.00 N ATOM 120 CA ILE A 8 -1.159 -1.976 -0.091 1.00 0.00 C ATOM 121 C ILE A 8 -0.273 -2.875 0.759 1.00 0.00 C ATOM 122 O ILE A 8 0.872 -2.539 1.063 1.00 0.00 O ATOM 123 CB ILE A 8 -1.744 -0.827 0.761 1.00 0.00 C ATOM 124 CG1 ILE A 8 -2.304 -1.349 2.084 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.823 -0.087 -0.015 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.294 -1.340 3.210 1.00 0.00 C ATOM 0 H ILE A 8 -3.130 -2.614 -0.403 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.563 -1.508 -0.875 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.935 -0.133 0.988 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.162 -0.742 2.371 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.667 -2.367 1.940 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.225 0.719 0.599 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.394 0.330 -0.926 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.624 -0.779 -0.275 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.759 -1.723 4.119 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.446 -1.970 2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.949 -0.320 3.381 1.00 0.00 H new ATOM 138 N LYS A 9 -0.811 -4.037 1.120 1.00 0.00 N ATOM 139 CA LYS A 9 -0.070 -5.003 1.909 1.00 0.00 C ATOM 140 C LYS A 9 0.788 -5.866 1.004 1.00 0.00 C ATOM 141 O LYS A 9 1.872 -6.308 1.384 1.00 0.00 O ATOM 142 CB LYS A 9 -1.019 -5.863 2.723 1.00 0.00 C ATOM 143 CG LYS A 9 -0.357 -6.562 3.899 1.00 0.00 C ATOM 144 CD LYS A 9 -0.931 -6.091 5.230 1.00 0.00 C ATOM 145 CE LYS A 9 -0.788 -4.586 5.407 1.00 0.00 C ATOM 146 NZ LYS A 9 0.582 -4.205 5.845 1.00 0.00 N ATOM 0 H LYS A 9 -1.758 -4.328 0.876 1.00 0.00 H new ATOM 0 HA LYS A 9 0.581 -4.466 2.599 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.832 -5.239 3.094 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.465 -6.613 2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.492 -7.639 3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.716 -6.372 3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.984 -6.365 5.289 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.422 -6.603 6.047 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.020 -4.086 4.466 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.514 -4.237 6.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.798 -3.243 5.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.635 -4.233 6.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.272 -4.872 5.445 1.00 0.00 H new ATOM 160 N ARG A 10 0.313 -6.075 -0.215 1.00 0.00 N ATOM 161 CA ARG A 10 1.070 -6.845 -1.181 1.00 0.00 C ATOM 162 C ARG A 10 2.277 -6.023 -1.608 1.00 0.00 C ATOM 163 O ARG A 10 3.279 -6.559 -2.090 1.00 0.00 O ATOM 164 CB ARG A 10 0.210 -7.221 -2.390 1.00 0.00 C ATOM 165 CG ARG A 10 -1.144 -7.799 -2.012 1.00 0.00 C ATOM 166 CD ARG A 10 -1.062 -9.275 -1.643 1.00 0.00 C ATOM 167 NE ARG A 10 0.177 -9.613 -0.945 1.00 0.00 N ATOM 168 CZ ARG A 10 1.268 -10.087 -1.545 1.00 0.00 C ATOM 169 NH1 ARG A 10 1.296 -10.264 -2.861 1.00 0.00 N ATOM 170 NH2 ARG A 10 2.341 -10.383 -0.825 1.00 0.00 N ATOM 0 H ARG A 10 -0.584 -5.725 -0.553 1.00 0.00 H new ATOM 0 HA ARG A 10 1.399 -7.779 -0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.059 -6.336 -3.008 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.749 -7.947 -2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.553 -7.239 -1.171 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.835 -7.673 -2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.912 -9.536 -1.013 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.140 -9.877 -2.548 1.00 0.00 H new ATOM 0 HE ARG A 10 0.208 -9.477 0.065 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.476 -10.036 -3.424 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.137 -10.628 -3.309 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.330 -10.248 0.186 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.178 -10.746 -1.282 1.00 0.00 H new ATOM 184 N ILE A 11 2.205 -4.713 -1.354 1.00 0.00 N ATOM 185 CA ILE A 11 3.318 -3.839 -1.654 1.00 0.00 C ATOM 186 C ILE A 11 4.251 -3.886 -0.470 1.00 0.00 C ATOM 187 O ILE A 11 5.471 -3.798 -0.601 1.00 0.00 O ATOM 188 CB ILE A 11 2.883 -2.379 -1.897 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.289 -2.221 -3.300 1.00 0.00 C ATOM 190 CG2 ILE A 11 4.069 -1.441 -1.701 1.00 0.00 C ATOM 191 CD1 ILE A 11 3.296 -2.408 -4.417 1.00 0.00 C ATOM 0 H ILE A 11 1.394 -4.249 -0.946 1.00 0.00 H new ATOM 0 HA ILE A 11 3.794 -4.181 -2.573 1.00 0.00 H new ATOM 0 HB ILE A 11 2.111 -2.117 -1.173 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.483 -2.943 -3.426 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.845 -1.229 -3.386 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.752 -0.413 -1.875 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.445 -1.538 -0.682 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.859 -1.701 -2.406 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.800 -2.281 -5.379 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.091 -1.669 -4.318 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.723 -3.409 -4.358 1.00 0.00 H new ATOM 203 N GLN A 12 3.642 -4.056 0.694 1.00 0.00 N ATOM 204 CA GLN A 12 4.365 -4.157 1.935 1.00 0.00 C ATOM 205 C GLN A 12 5.530 -5.100 1.791 1.00 0.00 C ATOM 206 O GLN A 12 6.680 -4.745 2.044 1.00 0.00 O ATOM 207 CB GLN A 12 3.433 -4.721 2.991 1.00 0.00 C ATOM 208 CG GLN A 12 3.289 -3.892 4.232 1.00 0.00 C ATOM 209 CD GLN A 12 4.281 -2.744 4.348 1.00 0.00 C ATOM 210 OE1 GLN A 12 5.568 -3.075 4.401 1.00 0.00 O flip ATOM 211 NE2 GLN A 12 3.894 -1.575 4.387 1.00 0.00 N flip ATOM 0 H GLN A 12 2.630 -4.127 0.796 1.00 0.00 H new ATOM 0 HA GLN A 12 4.730 -3.168 2.214 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.446 -4.854 2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.790 -5.711 3.275 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.278 -3.486 4.266 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.401 -4.540 5.101 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.897 -1.366 4.343 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.571 -0.816 4.463 1.00 0.00 H new ATOM 220 N ALA A 13 5.206 -6.322 1.407 1.00 0.00 N ATOM 221 CA ALA A 13 6.213 -7.330 1.258 1.00 0.00 C ATOM 222 C ALA A 13 7.073 -7.064 0.034 1.00 0.00 C ATOM 223 O ALA A 13 8.276 -7.327 0.039 1.00 0.00 O ATOM 224 CB ALA A 13 5.594 -8.718 1.207 1.00 0.00 C ATOM 0 H ALA A 13 4.256 -6.629 1.196 1.00 0.00 H new ATOM 0 HA ALA A 13 6.861 -7.289 2.134 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.381 -9.463 1.094 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.046 -8.906 2.130 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.910 -8.781 0.360 1.00 0.00 H new ATOM 230 N MET A 14 6.452 -6.524 -1.013 1.00 0.00 N ATOM 231 CA MET A 14 7.175 -6.202 -2.242 1.00 0.00 C ATOM 232 C MET A 14 8.470 -5.460 -1.907 1.00 0.00 C ATOM 233 O MET A 14 9.472 -5.578 -2.613 1.00 0.00 O ATOM 234 CB MET A 14 6.283 -5.376 -3.191 1.00 0.00 C ATOM 235 CG MET A 14 6.491 -3.865 -3.124 1.00 0.00 C ATOM 236 SD MET A 14 7.478 -3.239 -4.498 1.00 0.00 S ATOM 237 CE MET A 14 7.376 -1.473 -4.215 1.00 0.00 C ATOM 0 H MET A 14 5.457 -6.301 -1.036 1.00 0.00 H new ATOM 0 HA MET A 14 7.437 -7.127 -2.756 1.00 0.00 H new ATOM 0 HB2 MET A 14 6.463 -5.707 -4.214 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.239 -5.594 -2.965 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.521 -3.368 -3.122 1.00 0.00 H new ATOM 0 HG3 MET A 14 6.981 -3.611 -2.184 1.00 0.00 H new ATOM 0 HE1 MET A 14 8.373 -1.036 -4.277 1.00 0.00 H new ATOM 0 HE2 MET A 14 6.734 -1.020 -4.970 1.00 0.00 H new ATOM 0 HE3 MET A 14 6.959 -1.287 -3.225 1.00 0.00 H new ATOM 247 N ILE A 15 8.438 -4.713 -0.802 1.00 0.00 N ATOM 248 CA ILE A 15 9.606 -3.968 -0.343 1.00 0.00 C ATOM 249 C ILE A 15 9.768 -4.103 1.171 1.00 0.00 C ATOM 250 O ILE A 15 9.124 -3.389 1.937 1.00 0.00 O ATOM 251 CB ILE A 15 9.515 -2.472 -0.705 1.00 0.00 C ATOM 252 CG1 ILE A 15 8.143 -1.907 -0.327 1.00 0.00 C ATOM 253 CG2 ILE A 15 9.795 -2.270 -2.186 1.00 0.00 C ATOM 254 CD1 ILE A 15 8.190 -0.936 0.832 1.00 0.00 C ATOM 0 H ILE A 15 7.614 -4.609 -0.210 1.00 0.00 H new ATOM 0 HA ILE A 15 10.472 -4.395 -0.850 1.00 0.00 H new ATOM 0 HB ILE A 15 10.270 -1.930 -0.136 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.714 -1.405 -1.194 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.476 -2.731 -0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.727 -1.209 -2.428 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.796 -2.632 -2.420 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.062 -2.823 -2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.184 -0.575 1.046 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.590 -1.439 1.712 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.831 -0.093 0.574 1.00 0.00 H new ATOM 266 N PRO A 16 10.628 -5.035 1.624 1.00 0.00 N ATOM 267 CA PRO A 16 10.859 -5.266 3.052 1.00 0.00 C ATOM 268 C PRO A 16 11.747 -4.198 3.684 1.00 0.00 C ATOM 269 O PRO A 16 11.421 -3.651 4.738 1.00 0.00 O ATOM 270 CB PRO A 16 11.555 -6.627 3.078 1.00 0.00 C ATOM 271 CG PRO A 16 12.260 -6.720 1.767 1.00 0.00 C ATOM 272 CD PRO A 16 11.431 -5.940 0.779 1.00 0.00 C ATOM 0 HA PRO A 16 9.932 -5.232 3.625 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.256 -6.697 3.910 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.836 -7.437 3.198 1.00 0.00 H new ATOM 0 HG2 PRO A 16 13.267 -6.309 1.838 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.361 -7.759 1.454 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.058 -5.384 0.082 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.797 -6.597 0.183 1.00 0.00 H new ATOM 280 N LYS A 17 12.870 -3.907 3.039 1.00 0.00 N ATOM 281 CA LYS A 17 13.802 -2.906 3.545 1.00 0.00 C ATOM 282 C LYS A 17 13.767 -1.645 2.689 1.00 0.00 C ATOM 283 O LYS A 17 14.801 -1.173 2.215 1.00 0.00 O ATOM 284 CB LYS A 17 15.221 -3.475 3.585 1.00 0.00 C ATOM 285 CG LYS A 17 16.086 -2.866 4.677 1.00 0.00 C ATOM 286 CD LYS A 17 17.446 -3.540 4.756 1.00 0.00 C ATOM 287 CE LYS A 17 18.347 -2.858 5.773 1.00 0.00 C ATOM 288 NZ LYS A 17 19.214 -3.834 6.490 1.00 0.00 N ATOM 0 H LYS A 17 13.157 -4.349 2.166 1.00 0.00 H new ATOM 0 HA LYS A 17 13.497 -2.641 4.557 1.00 0.00 H new ATOM 0 HB2 LYS A 17 15.168 -4.554 3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 17 15.698 -3.309 2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 17 16.218 -1.801 4.486 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.578 -2.957 5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.319 -4.588 5.026 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.921 -3.519 3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.971 -2.121 5.268 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.735 -2.317 6.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.813 -3.329 7.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.619 -4.523 6.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.816 -4.332 5.804 1.00 0.00 H new ATOM 302 N GLY A 18 12.570 -1.100 2.498 1.00 0.00 N ATOM 303 CA GLY A 18 12.421 0.103 1.703 1.00 0.00 C ATOM 304 C GLY A 18 12.060 1.311 2.547 1.00 0.00 C ATOM 305 O GLY A 18 11.535 1.166 3.651 1.00 0.00 O ATOM 0 H GLY A 18 11.700 -1.471 2.880 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.351 0.300 1.169 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.649 -0.055 0.950 1.00 0.00 H new ATOM 309 N GLY A 19 12.341 2.503 2.030 1.00 0.00 N ATOM 310 CA GLY A 19 12.036 3.718 2.764 1.00 0.00 C ATOM 311 C GLY A 19 11.839 4.920 1.860 1.00 0.00 C ATOM 312 O GLY A 19 12.732 5.285 1.097 1.00 0.00 O ATOM 0 H GLY A 19 12.774 2.649 1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.133 3.563 3.355 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.844 3.926 3.465 1.00 0.00 H new ATOM 316 N ARG A 20 10.663 5.538 1.950 1.00 0.00 N ATOM 317 CA ARG A 20 10.341 6.712 1.142 1.00 0.00 C ATOM 318 C ARG A 20 8.859 7.059 1.268 1.00 0.00 C ATOM 319 O ARG A 20 8.482 7.954 2.024 1.00 0.00 O ATOM 320 CB ARG A 20 10.704 6.471 -0.328 1.00 0.00 C ATOM 321 CG ARG A 20 11.941 7.229 -0.777 1.00 0.00 C ATOM 322 CD ARG A 20 12.773 6.416 -1.755 1.00 0.00 C ATOM 323 NE ARG A 20 13.952 7.149 -2.209 1.00 0.00 N ATOM 324 CZ ARG A 20 14.991 6.580 -2.816 1.00 0.00 C ATOM 325 NH1 ARG A 20 14.997 5.275 -3.053 1.00 0.00 N ATOM 326 NH2 ARG A 20 16.027 7.320 -3.189 1.00 0.00 N ATOM 0 H ARG A 20 9.915 5.243 2.577 1.00 0.00 H new ATOM 0 HA ARG A 20 10.929 7.552 1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 20 10.864 5.404 -0.485 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.861 6.762 -0.955 1.00 0.00 H new ATOM 0 HG2 ARG A 20 11.643 8.167 -1.245 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.547 7.484 0.092 1.00 0.00 H new ATOM 0 HD2 ARG A 20 13.085 5.486 -1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.160 6.145 -2.615 1.00 0.00 H new ATOM 0 HE ARG A 20 13.981 8.156 -2.052 1.00 0.00 H new ATOM 0 HH11 ARG A 20 14.202 4.702 -2.770 1.00 0.00 H new ATOM 0 HH12 ARG A 20 15.796 4.845 -3.519 1.00 0.00 H new ATOM 0 HH21 ARG A 20 16.027 8.324 -3.011 1.00 0.00 H new ATOM 0 HH22 ARG A 20 16.824 6.885 -3.654 1.00 0.00 H new ATOM 340 N MET A 21 8.024 6.335 0.529 1.00 0.00 N ATOM 341 CA MET A 21 6.582 6.552 0.561 1.00 0.00 C ATOM 342 C MET A 21 5.858 5.432 -0.172 1.00 0.00 C ATOM 343 O MET A 21 6.465 4.671 -0.924 1.00 0.00 O ATOM 344 CB MET A 21 6.210 7.899 -0.073 1.00 0.00 C ATOM 345 CG MET A 21 4.773 7.959 -0.593 1.00 0.00 C ATOM 346 SD MET A 21 4.342 9.565 -1.294 1.00 0.00 S ATOM 347 CE MET A 21 5.062 10.674 -0.087 1.00 0.00 C ATOM 0 H MET A 21 8.323 5.591 -0.101 1.00 0.00 H new ATOM 0 HA MET A 21 6.274 6.560 1.606 1.00 0.00 H new ATOM 0 HB2 MET A 21 6.353 8.689 0.664 1.00 0.00 H new ATOM 0 HB3 MET A 21 6.894 8.104 -0.897 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.635 7.189 -1.352 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.088 7.729 0.223 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.621 11.665 -0.195 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.866 10.297 0.917 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.138 10.737 -0.247 1.00 0.00 H new ATOM 357 N LEU A 22 4.555 5.349 0.048 1.00 0.00 N ATOM 358 CA LEU A 22 3.744 4.346 -0.589 1.00 0.00 C ATOM 359 C LEU A 22 2.450 4.955 -1.131 1.00 0.00 C ATOM 360 O LEU A 22 2.194 6.148 -0.968 1.00 0.00 O ATOM 361 CB LEU A 22 3.411 3.260 0.410 1.00 0.00 C ATOM 362 CG LEU A 22 4.400 2.092 0.492 1.00 0.00 C ATOM 363 CD1 LEU A 22 3.957 1.101 1.556 1.00 0.00 C ATOM 364 CD2 LEU A 22 4.542 1.394 -0.854 1.00 0.00 C ATOM 0 H LEU A 22 4.042 5.974 0.670 1.00 0.00 H new ATOM 0 HA LEU A 22 4.304 3.925 -1.424 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.334 3.714 1.398 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.427 2.860 0.166 1.00 0.00 H new ATOM 0 HG LEU A 22 5.375 2.495 0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.668 0.276 1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.915 1.601 2.524 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.969 0.714 1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.250 0.570 -0.764 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.572 1.007 -1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.905 2.105 -1.596 1.00 0.00 H new ATOM 376 N PRO A 23 1.621 4.130 -1.788 1.00 0.00 N ATOM 377 CA PRO A 23 0.362 4.538 -2.364 1.00 0.00 C ATOM 378 C PRO A 23 -0.805 4.375 -1.411 1.00 0.00 C ATOM 379 O PRO A 23 -1.823 5.037 -1.565 1.00 0.00 O ATOM 380 CB PRO A 23 0.210 3.595 -3.556 1.00 0.00 C ATOM 381 CG PRO A 23 1.129 2.441 -3.306 1.00 0.00 C ATOM 382 CD PRO A 23 1.854 2.716 -2.019 1.00 0.00 C ATOM 0 HA PRO A 23 0.359 5.597 -2.624 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.821 3.256 -3.653 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.468 4.101 -4.486 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.567 1.510 -3.238 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.836 2.328 -4.128 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.465 2.108 -1.203 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.918 2.494 -2.103 1.00 0.00 H new ATOM 390 N GLN A 24 -0.656 3.493 -0.425 1.00 0.00 N ATOM 391 CA GLN A 24 -1.725 3.252 0.550 1.00 0.00 C ATOM 392 C GLN A 24 -2.272 4.564 1.082 1.00 0.00 C ATOM 393 O GLN A 24 -3.380 4.614 1.615 1.00 0.00 O ATOM 394 CB GLN A 24 -1.276 2.366 1.734 1.00 0.00 C ATOM 395 CG GLN A 24 0.187 1.962 1.729 1.00 0.00 C ATOM 396 CD GLN A 24 1.093 3.093 2.158 1.00 0.00 C ATOM 397 OE1 GLN A 24 1.128 4.145 1.523 1.00 0.00 O ATOM 398 NE2 GLN A 24 1.834 2.883 3.240 1.00 0.00 N ATOM 0 H GLN A 24 0.186 2.936 -0.278 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.506 2.712 0.014 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.485 2.897 2.663 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.885 1.462 1.740 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.330 1.112 2.396 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.468 1.633 0.728 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.772 1.994 3.736 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.465 3.611 3.575 1.00 0.00 H new ATOM 407 N LEU A 25 -1.496 5.628 0.940 1.00 0.00 N ATOM 408 CA LEU A 25 -1.942 6.932 1.426 1.00 0.00 C ATOM 409 C LEU A 25 -2.939 7.578 0.478 1.00 0.00 C ATOM 410 O LEU A 25 -3.984 8.082 0.897 1.00 0.00 O ATOM 411 CB LEU A 25 -0.756 7.869 1.642 1.00 0.00 C ATOM 412 CG LEU A 25 -0.003 7.687 2.959 1.00 0.00 C ATOM 413 CD1 LEU A 25 -0.970 7.634 4.133 1.00 0.00 C ATOM 414 CD2 LEU A 25 0.856 6.434 2.913 1.00 0.00 C ATOM 0 H LEU A 25 -0.574 5.621 0.503 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.441 6.761 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.053 7.732 0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.114 8.897 1.588 1.00 0.00 H new ATOM 0 HG LEU A 25 0.651 8.547 3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.411 7.504 5.059 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.538 8.563 4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.655 6.797 4.002 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.385 6.321 3.859 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.221 5.564 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.579 6.518 2.101 1.00 0.00 H new ATOM 426 N VAL A 26 -2.632 7.529 -0.799 1.00 0.00 N ATOM 427 CA VAL A 26 -3.520 8.089 -1.808 1.00 0.00 C ATOM 428 C VAL A 26 -4.604 7.079 -2.091 1.00 0.00 C ATOM 429 O VAL A 26 -5.730 7.415 -2.457 1.00 0.00 O ATOM 430 CB VAL A 26 -2.784 8.422 -3.118 1.00 0.00 C ATOM 431 CG1 VAL A 26 -3.445 9.599 -3.817 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.310 8.708 -2.860 1.00 0.00 C ATOM 0 H VAL A 26 -1.779 7.110 -1.168 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.931 9.022 -1.423 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.848 7.552 -3.772 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.911 9.820 -4.741 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.481 9.350 -4.047 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.418 10.472 -3.165 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.814 8.940 -3.802 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.217 9.557 -2.182 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.843 7.832 -2.410 1.00 0.00 H new ATOM 442 N CYS A 27 -4.234 5.829 -1.879 1.00 0.00 N ATOM 443 CA CYS A 27 -5.121 4.718 -2.059 1.00 0.00 C ATOM 444 C CYS A 27 -6.226 4.794 -1.046 1.00 0.00 C ATOM 445 O CYS A 27 -7.399 4.613 -1.362 1.00 0.00 O ATOM 446 CB CYS A 27 -4.335 3.419 -1.896 1.00 0.00 C ATOM 447 SG CYS A 27 -4.857 2.339 -0.515 1.00 0.00 S ATOM 0 H CYS A 27 -3.297 5.565 -1.574 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.558 4.745 -3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.411 2.852 -2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.283 3.668 -1.759 1.00 0.00 H new ATOM 452 N ARG A 28 -5.834 5.051 0.183 1.00 0.00 N ATOM 453 CA ARG A 28 -6.791 5.135 1.251 1.00 0.00 C ATOM 454 C ARG A 28 -7.663 6.368 1.082 1.00 0.00 C ATOM 455 O ARG A 28 -8.806 6.400 1.537 1.00 0.00 O ATOM 456 CB ARG A 28 -6.084 5.150 2.605 1.00 0.00 C ATOM 457 CG ARG A 28 -5.668 3.766 3.090 1.00 0.00 C ATOM 458 CD ARG A 28 -5.092 3.817 4.500 1.00 0.00 C ATOM 459 NE ARG A 28 -4.371 5.064 4.759 1.00 0.00 N ATOM 460 CZ ARG A 28 -4.263 5.624 5.963 1.00 0.00 C ATOM 461 NH1 ARG A 28 -4.798 5.042 7.030 1.00 0.00 N ATOM 462 NH2 ARG A 28 -3.610 6.770 6.102 1.00 0.00 N ATOM 0 H ARG A 28 -4.865 5.204 0.461 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.432 4.254 1.214 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.199 5.783 2.537 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.744 5.602 3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.530 3.099 3.072 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.927 3.348 2.408 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.899 3.709 5.224 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.418 2.973 4.646 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.924 5.532 3.971 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.297 4.158 6.932 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.710 5.479 7.947 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.192 7.221 5.288 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.526 7.201 7.023 1.00 0.00 H new ATOM 476 N LEU A 29 -7.120 7.384 0.415 1.00 0.00 N ATOM 477 CA LEU A 29 -7.864 8.616 0.186 1.00 0.00 C ATOM 478 C LEU A 29 -8.846 8.467 -0.975 1.00 0.00 C ATOM 479 O LEU A 29 -9.922 9.065 -0.974 1.00 0.00 O ATOM 480 CB LEU A 29 -6.899 9.775 -0.083 1.00 0.00 C ATOM 481 CG LEU A 29 -6.395 10.497 1.168 1.00 0.00 C ATOM 482 CD1 LEU A 29 -5.360 11.551 0.800 1.00 0.00 C ATOM 483 CD2 LEU A 29 -7.557 11.129 1.920 1.00 0.00 C ATOM 0 H LEU A 29 -6.176 7.378 0.028 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.440 8.832 1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.040 9.393 -0.635 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.396 10.500 -0.728 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.919 9.764 1.819 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.014 12.053 1.704 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.515 11.073 0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.809 12.282 0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.182 11.639 2.807 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.060 11.848 1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.262 10.353 2.218 1.00 0.00 H new ATOM 495 N VAL A 30 -8.461 7.674 -1.964 1.00 0.00 N ATOM 496 CA VAL A 30 -9.296 7.446 -3.145 1.00 0.00 C ATOM 497 C VAL A 30 -10.220 6.248 -2.985 1.00 0.00 C ATOM 498 O VAL A 30 -11.337 6.246 -3.501 1.00 0.00 O ATOM 499 CB VAL A 30 -8.433 7.251 -4.407 1.00 0.00 C ATOM 500 CG1 VAL A 30 -9.307 7.151 -5.649 1.00 0.00 C ATOM 501 CG2 VAL A 30 -7.427 8.384 -4.547 1.00 0.00 C ATOM 0 H VAL A 30 -7.572 7.173 -1.976 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.912 8.339 -3.254 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.883 6.315 -4.303 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.677 7.014 -6.527 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.983 6.301 -5.551 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -9.889 8.066 -5.759 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.827 8.229 -5.444 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.957 9.333 -4.625 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.776 8.402 -3.673 1.00 0.00 H new ATOM 511 N LEU A 31 -9.751 5.225 -2.291 1.00 0.00 N ATOM 512 CA LEU A 31 -10.551 4.022 -2.098 1.00 0.00 C ATOM 513 C LEU A 31 -11.504 4.162 -0.919 1.00 0.00 C ATOM 514 O LEU A 31 -12.524 3.478 -0.856 1.00 0.00 O ATOM 515 CB LEU A 31 -9.661 2.792 -1.938 1.00 0.00 C ATOM 516 CG LEU A 31 -9.980 1.653 -2.905 1.00 0.00 C ATOM 517 CD1 LEU A 31 -9.184 1.808 -4.192 1.00 0.00 C ATOM 518 CD2 LEU A 31 -9.699 0.306 -2.262 1.00 0.00 C ATOM 0 H LEU A 31 -8.829 5.200 -1.854 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.158 3.888 -2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.622 3.090 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.753 2.422 -0.917 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.042 1.699 -3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.424 0.988 -4.869 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.439 2.756 -4.666 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.118 1.791 -3.965 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.933 -0.490 -2.968 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.646 0.247 -1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.315 0.193 -1.370 1.00 0.00 H new ATOM 530 N ARG A 32 -11.198 5.077 -0.002 1.00 0.00 N ATOM 531 CA ARG A 32 -12.077 5.314 1.141 1.00 0.00 C ATOM 532 C ARG A 32 -13.467 5.693 0.632 1.00 0.00 C ATOM 533 O ARG A 32 -14.463 5.566 1.344 1.00 0.00 O ATOM 534 CB ARG A 32 -11.512 6.422 2.036 1.00 0.00 C ATOM 535 CG ARG A 32 -12.528 7.012 3.005 1.00 0.00 C ATOM 536 CD ARG A 32 -13.304 8.157 2.370 1.00 0.00 C ATOM 537 NE ARG A 32 -14.743 8.036 2.593 1.00 0.00 N ATOM 538 CZ ARG A 32 -15.636 8.933 2.180 1.00 0.00 C ATOM 539 NH1 ARG A 32 -15.241 10.015 1.519 1.00 0.00 N ATOM 540 NH2 ARG A 32 -16.925 8.748 2.425 1.00 0.00 N ATOM 0 H ARG A 32 -10.361 5.659 -0.026 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.145 4.405 1.738 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.672 6.023 2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.120 7.220 1.406 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.221 6.234 3.325 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.016 7.369 3.898 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.952 9.104 2.780 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.104 8.180 1.299 1.00 0.00 H new ATOM 0 HE ARG A 32 -15.084 7.216 3.095 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.250 10.161 1.326 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.928 10.700 1.204 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -17.234 7.918 2.931 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.608 9.436 2.108 1.00 0.00 H new ATOM 554 N CYS A 33 -13.500 6.151 -0.623 1.00 0.00 N ATOM 555 CA CYS A 33 -14.724 6.555 -1.307 1.00 0.00 C ATOM 556 C CYS A 33 -15.951 5.791 -0.800 1.00 0.00 C ATOM 557 O CYS A 33 -15.864 4.612 -0.457 1.00 0.00 O ATOM 558 CB CYS A 33 -14.523 6.339 -2.816 1.00 0.00 C ATOM 559 SG CYS A 33 -15.353 4.863 -3.510 1.00 0.00 S ATOM 0 H CYS A 33 -12.663 6.252 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.918 7.607 -1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.885 7.221 -3.344 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.454 6.263 -3.017 1.00 0.00 H new ATOM 564 N SER A 34 -17.091 6.473 -0.762 1.00 0.00 N ATOM 565 CA SER A 34 -18.334 5.863 -0.303 1.00 0.00 C ATOM 566 C SER A 34 -19.531 6.749 -0.631 1.00 0.00 C ATOM 567 O SER A 34 -19.374 7.988 -0.601 1.00 0.00 O ATOM 568 CB SER A 34 -18.274 5.604 1.204 1.00 0.00 C ATOM 569 OG SER A 34 -19.561 5.318 1.726 1.00 0.00 O ATOM 570 OXT SER A 34 -20.615 6.198 -0.917 1.00 0.00 O ATOM 0 H SER A 34 -17.180 7.449 -1.044 1.00 0.00 H new ATOM 0 HA SER A 34 -18.456 4.913 -0.824 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.603 4.769 1.406 1.00 0.00 H new ATOM 0 HB3 SER A 34 -17.859 6.476 1.709 1.00 0.00 H new ATOM 0 HG SER A 34 -19.494 5.155 2.690 1.00 0.00 H new TER 576 SER A 34