USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=3 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+ 148:sc= -1.67! (180deg=-2.86!) USER MOD Single : A 12 GLN : amide:sc= 0.0158 X(o=0.016,f=0) USER MOD Single : A 14 MET CE :methyl 167:sc= -1.98 (180deg=-3.02!) 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= -5.53! C(o=-5.5!,f=-9.7!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -15.489 -0.039 -2.566 1.00 0.00 N ATOM 2 CA CYS A 1 -14.359 0.916 -2.415 1.00 0.00 C ATOM 3 C CYS A 1 -13.677 0.754 -1.056 1.00 0.00 C ATOM 4 O CYS A 1 -13.658 1.681 -0.246 1.00 0.00 O ATOM 5 CB CYS A 1 -14.902 2.342 -2.572 1.00 0.00 C ATOM 6 SG CYS A 1 -14.770 3.015 -4.263 1.00 0.00 S ATOM 0 H1 CYS A 1 -15.933 0.093 -3.497 1.00 0.00 H new ATOM 0 H2 CYS A 1 -15.133 -1.013 -2.487 1.00 0.00 H new ATOM 0 H3 CYS A 1 -16.192 0.134 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 1 -13.611 0.713 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -15.949 2.355 -2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -14.365 3.000 -1.889 1.00 0.00 H new ATOM 13 N TRP A 2 -13.117 -0.430 -0.810 1.00 0.00 N ATOM 14 CA TRP A 2 -12.435 -0.701 0.455 1.00 0.00 C ATOM 15 C TRP A 2 -11.463 -1.877 0.339 1.00 0.00 C ATOM 16 O TRP A 2 -11.116 -2.505 1.340 1.00 0.00 O ATOM 17 CB TRP A 2 -13.450 -0.967 1.569 1.00 0.00 C ATOM 18 CG TRP A 2 -14.650 -1.741 1.118 1.00 0.00 C ATOM 19 CD1 TRP A 2 -14.703 -2.660 0.111 1.00 0.00 C ATOM 20 CD2 TRP A 2 -15.973 -1.665 1.661 1.00 0.00 C ATOM 21 NE1 TRP A 2 -15.978 -3.157 -0.009 1.00 0.00 N ATOM 22 CE2 TRP A 2 -16.776 -2.563 0.933 1.00 0.00 C ATOM 23 CE3 TRP A 2 -16.557 -0.922 2.693 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -18.131 -2.740 1.206 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -17.900 -1.100 2.962 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.674 -2.002 2.222 1.00 0.00 C ATOM 0 H TRP A 2 -13.122 -1.212 -1.465 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.855 0.187 0.705 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.958 -1.513 2.374 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.778 -0.014 1.984 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.864 -2.954 -0.503 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.281 -3.855 -0.689 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.969 -0.223 3.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.731 -3.434 0.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.361 -0.533 3.757 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.722 -2.118 2.458 1.00 0.00 H new ATOM 37 N LEU A 3 -11.009 -2.155 -0.882 1.00 0.00 N ATOM 38 CA LEU A 3 -10.053 -3.238 -1.126 1.00 0.00 C ATOM 39 C LEU A 3 -8.627 -2.752 -0.895 1.00 0.00 C ATOM 40 O LEU A 3 -7.662 -3.500 -1.071 1.00 0.00 O ATOM 41 CB LEU A 3 -10.198 -3.758 -2.558 1.00 0.00 C ATOM 42 CG LEU A 3 -11.585 -4.288 -2.918 1.00 0.00 C ATOM 43 CD1 LEU A 3 -11.611 -4.772 -4.358 1.00 0.00 C ATOM 44 CD2 LEU A 3 -11.989 -5.408 -1.969 1.00 0.00 C ATOM 0 H LEU A 3 -11.287 -1.645 -1.720 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.266 -4.049 -0.429 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.943 -2.953 -3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.470 -4.554 -2.714 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.304 -3.475 -2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.606 -5.146 -4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.364 -3.945 -5.024 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.882 -5.572 -4.486 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.979 -5.774 -2.239 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.269 -6.223 -2.040 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.009 -5.030 -0.947 1.00 0.00 H new ATOM 56 N CYS A 4 -8.502 -1.485 -0.515 1.00 0.00 N ATOM 57 CA CYS A 4 -7.206 -0.876 -0.277 1.00 0.00 C ATOM 58 C CYS A 4 -6.357 -1.700 0.680 1.00 0.00 C ATOM 59 O CYS A 4 -5.375 -2.318 0.273 1.00 0.00 O ATOM 60 CB CYS A 4 -7.386 0.529 0.257 1.00 0.00 C ATOM 61 SG CYS A 4 -6.746 1.783 -0.877 1.00 0.00 S ATOM 0 H CYS A 4 -9.293 -0.858 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.677 -0.838 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.445 0.713 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.878 0.618 1.217 1.00 0.00 H new ATOM 66 N ARG A 5 -6.744 -1.707 1.951 1.00 0.00 N ATOM 67 CA ARG A 5 -6.030 -2.465 2.988 1.00 0.00 C ATOM 68 C ARG A 5 -5.354 -3.697 2.384 1.00 0.00 C ATOM 69 O ARG A 5 -4.247 -4.083 2.767 1.00 0.00 O ATOM 70 CB ARG A 5 -7.009 -2.896 4.084 1.00 0.00 C ATOM 71 CG ARG A 5 -8.442 -3.054 3.592 1.00 0.00 C ATOM 72 CD ARG A 5 -9.146 -4.212 4.279 1.00 0.00 C ATOM 73 NE ARG A 5 -10.567 -4.264 3.944 1.00 0.00 N ATOM 74 CZ ARG A 5 -11.333 -5.334 4.135 1.00 0.00 C ATOM 75 NH1 ARG A 5 -10.819 -6.443 4.649 1.00 0.00 N ATOM 76 NH2 ARG A 5 -12.619 -5.296 3.809 1.00 0.00 N ATOM 0 H ARG A 5 -7.555 -1.193 2.296 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.262 -1.823 3.420 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.673 -3.842 4.509 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.988 -2.160 4.888 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.994 -2.132 3.775 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.441 -3.216 2.514 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.671 -5.149 3.989 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.031 -4.117 5.359 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.996 -3.431 3.540 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.831 -6.478 4.900 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.412 -7.261 4.793 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.020 -4.446 3.412 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.207 -6.117 3.955 1.00 0.00 H new ATOM 90 N ALA A 6 -6.018 -4.290 1.407 1.00 0.00 N ATOM 91 CA ALA A 6 -5.473 -5.439 0.724 1.00 0.00 C ATOM 92 C ALA A 6 -4.220 -5.051 -0.066 1.00 0.00 C ATOM 93 O ALA A 6 -3.112 -5.430 0.299 1.00 0.00 O ATOM 94 CB ALA A 6 -6.518 -6.048 -0.198 1.00 0.00 C ATOM 0 H ALA A 6 -6.934 -3.991 1.073 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.190 -6.183 1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.094 -6.914 -0.707 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.383 -6.359 0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.827 -5.308 -0.937 1.00 0.00 H new ATOM 100 N LEU A 7 -4.394 -4.287 -1.146 1.00 0.00 N ATOM 101 CA LEU A 7 -3.257 -3.889 -1.972 1.00 0.00 C ATOM 102 C LEU A 7 -2.212 -3.134 -1.170 1.00 0.00 C ATOM 103 O LEU A 7 -1.048 -3.051 -1.580 1.00 0.00 O ATOM 104 CB LEU A 7 -3.709 -3.082 -3.210 1.00 0.00 C ATOM 105 CG LEU A 7 -3.761 -1.553 -3.069 1.00 0.00 C ATOM 106 CD1 LEU A 7 -4.652 -1.159 -1.919 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.376 -0.955 -2.887 1.00 0.00 C ATOM 0 H LEU A 7 -5.298 -3.937 -1.464 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.788 -4.805 -2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.038 -3.323 -4.034 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.702 -3.429 -3.496 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.176 -1.155 -3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.677 -0.073 -1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.661 -1.533 -2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.263 -1.587 -0.995 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.457 0.128 -2.791 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.918 -1.366 -1.987 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.758 -1.198 -3.752 1.00 0.00 H new ATOM 119 N ILE A 8 -2.587 -2.594 -0.016 1.00 0.00 N ATOM 120 CA ILE A 8 -1.601 -1.889 0.763 1.00 0.00 C ATOM 121 C ILE A 8 -0.583 -2.886 1.261 1.00 0.00 C ATOM 122 O ILE A 8 0.621 -2.631 1.259 1.00 0.00 O ATOM 123 CB ILE A 8 -2.180 -1.057 1.927 1.00 0.00 C ATOM 124 CG1 ILE A 8 -2.722 -1.958 3.030 1.00 0.00 C ATOM 125 CG2 ILE A 8 -3.250 -0.106 1.410 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.753 -2.160 4.174 1.00 0.00 C ATOM 0 H ILE A 8 -3.526 -2.631 0.380 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.137 -1.152 0.108 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.376 -0.463 2.362 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.646 -1.529 3.418 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.976 -2.928 2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.651 0.476 2.240 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.813 0.567 0.673 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.053 -0.679 0.947 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.204 -2.811 4.922 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.838 -2.618 3.799 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.518 -1.196 4.626 1.00 0.00 H new ATOM 138 N LYS A 9 -1.069 -4.059 1.621 1.00 0.00 N ATOM 139 CA LYS A 9 -0.181 -5.119 2.043 1.00 0.00 C ATOM 140 C LYS A 9 0.723 -5.471 0.882 1.00 0.00 C ATOM 141 O LYS A 9 1.871 -5.866 1.061 1.00 0.00 O ATOM 142 CB LYS A 9 -0.975 -6.342 2.486 1.00 0.00 C ATOM 143 CG LYS A 9 -0.770 -7.598 1.630 1.00 0.00 C ATOM 144 CD LYS A 9 -1.927 -7.821 0.669 1.00 0.00 C ATOM 145 CE LYS A 9 -1.672 -7.169 -0.684 1.00 0.00 C ATOM 146 NZ LYS A 9 -2.603 -7.683 -1.726 1.00 0.00 N ATOM 0 H LYS A 9 -2.061 -4.298 1.629 1.00 0.00 H new ATOM 0 HA LYS A 9 0.414 -4.785 2.893 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.707 -6.576 3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.035 -6.088 2.482 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.158 -7.506 1.066 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.664 -8.467 2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.085 -8.891 0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.842 -7.416 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.786 -6.089 -0.595 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.643 -7.357 -0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.803 -6.930 -2.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.166 -8.491 -2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.491 -7.987 -1.278 1.00 0.00 H new ATOM 160 N ARG A 10 0.190 -5.300 -0.319 1.00 0.00 N ATOM 161 CA ARG A 10 0.953 -5.577 -1.514 1.00 0.00 C ATOM 162 C ARG A 10 2.180 -4.710 -1.473 1.00 0.00 C ATOM 163 O ARG A 10 3.246 -5.076 -1.970 1.00 0.00 O ATOM 164 CB ARG A 10 0.129 -5.313 -2.776 1.00 0.00 C ATOM 165 CG ARG A 10 -0.134 -6.560 -3.604 1.00 0.00 C ATOM 166 CD ARG A 10 1.113 -7.421 -3.750 1.00 0.00 C ATOM 167 NE ARG A 10 0.998 -8.690 -3.033 1.00 0.00 N ATOM 168 CZ ARG A 10 2.008 -9.545 -2.879 1.00 0.00 C ATOM 169 NH1 ARG A 10 3.209 -9.259 -3.368 1.00 0.00 N ATOM 170 NH2 ARG A 10 1.818 -10.687 -2.232 1.00 0.00 N ATOM 0 H ARG A 10 -0.762 -4.973 -0.485 1.00 0.00 H new ATOM 0 HA ARG A 10 1.233 -6.630 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.825 -4.869 -2.491 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.650 -4.581 -3.393 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.926 -7.145 -3.137 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.492 -6.270 -4.592 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.294 -7.618 -4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.977 -6.872 -3.376 1.00 0.00 H new ATOM 0 HE ARG A 10 0.094 -8.934 -2.628 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.362 -8.381 -3.864 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.979 -9.917 -3.247 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.898 -10.911 -1.852 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.592 -11.341 -2.114 1.00 0.00 H new ATOM 184 N ILE A 11 2.025 -3.571 -0.815 1.00 0.00 N ATOM 185 CA ILE A 11 3.131 -2.671 -0.645 1.00 0.00 C ATOM 186 C ILE A 11 4.096 -3.275 0.363 1.00 0.00 C ATOM 187 O ILE A 11 5.304 -3.161 0.215 1.00 0.00 O ATOM 188 CB ILE A 11 2.701 -1.265 -0.186 1.00 0.00 C ATOM 189 CG1 ILE A 11 1.843 -0.591 -1.265 1.00 0.00 C ATOM 190 CG2 ILE A 11 3.929 -0.426 0.131 1.00 0.00 C ATOM 191 CD1 ILE A 11 2.408 -0.712 -2.665 1.00 0.00 C ATOM 0 H ILE A 11 1.148 -3.259 -0.397 1.00 0.00 H new ATOM 0 HA ILE A 11 3.609 -2.543 -1.616 1.00 0.00 H new ATOM 0 HB ILE A 11 2.099 -1.354 0.718 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.845 -1.029 -1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.732 0.465 -1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.617 0.567 0.455 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.501 -0.904 0.926 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.550 -0.339 -0.761 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.745 -0.211 -3.370 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.393 -0.248 -2.701 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.493 -1.765 -2.933 1.00 0.00 H new ATOM 203 N GLN A 12 3.567 -3.972 1.366 1.00 0.00 N ATOM 204 CA GLN A 12 4.433 -4.627 2.333 1.00 0.00 C ATOM 205 C GLN A 12 5.321 -5.603 1.580 1.00 0.00 C ATOM 206 O GLN A 12 6.422 -5.939 2.017 1.00 0.00 O ATOM 207 CB GLN A 12 3.619 -5.329 3.433 1.00 0.00 C ATOM 208 CG GLN A 12 3.178 -6.748 3.093 1.00 0.00 C ATOM 209 CD GLN A 12 3.753 -7.780 4.045 1.00 0.00 C ATOM 210 OE1 GLN A 12 3.050 -8.303 4.909 1.00 0.00 O ATOM 211 NE2 GLN A 12 5.038 -8.076 3.890 1.00 0.00 N ATOM 0 H GLN A 12 2.567 -4.094 1.526 1.00 0.00 H new ATOM 0 HA GLN A 12 5.050 -3.886 2.842 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.215 -5.357 4.345 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.734 -4.730 3.649 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.090 -6.802 3.118 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.486 -6.986 2.075 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.583 -7.617 3.160 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.481 -8.762 4.501 1.00 0.00 H new ATOM 220 N ALA A 13 4.831 -6.021 0.413 1.00 0.00 N ATOM 221 CA ALA A 13 5.569 -6.916 -0.444 1.00 0.00 C ATOM 222 C ALA A 13 6.559 -6.124 -1.280 1.00 0.00 C ATOM 223 O ALA A 13 7.599 -6.643 -1.685 1.00 0.00 O ATOM 224 CB ALA A 13 4.633 -7.727 -1.327 1.00 0.00 C ATOM 0 H ALA A 13 3.919 -5.746 0.048 1.00 0.00 H new ATOM 0 HA ALA A 13 6.120 -7.622 0.178 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.218 -8.393 -1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.963 -8.317 -0.702 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.046 -7.053 -1.951 1.00 0.00 H new ATOM 230 N MET A 14 6.247 -4.846 -1.505 1.00 0.00 N ATOM 231 CA MET A 14 7.137 -3.974 -2.256 1.00 0.00 C ATOM 232 C MET A 14 8.527 -4.079 -1.662 1.00 0.00 C ATOM 233 O MET A 14 9.515 -4.019 -2.386 1.00 0.00 O ATOM 234 CB MET A 14 6.655 -2.513 -2.226 1.00 0.00 C ATOM 235 CG MET A 14 6.970 -1.769 -0.929 1.00 0.00 C ATOM 236 SD MET A 14 8.284 -0.550 -1.096 1.00 0.00 S ATOM 237 CE MET A 14 8.160 0.292 0.479 1.00 0.00 C ATOM 0 H MET A 14 5.390 -4.399 -1.179 1.00 0.00 H new ATOM 0 HA MET A 14 7.146 -4.290 -3.299 1.00 0.00 H new ATOM 0 HB2 MET A 14 7.111 -1.976 -3.058 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.577 -2.496 -2.388 1.00 0.00 H new ATOM 0 HG2 MET A 14 6.067 -1.271 -0.578 1.00 0.00 H new ATOM 0 HG3 MET A 14 7.253 -2.493 -0.165 1.00 0.00 H new ATOM 0 HE1 MET A 14 9.042 0.914 0.629 1.00 0.00 H new ATOM 0 HE2 MET A 14 7.268 0.919 0.487 1.00 0.00 H new ATOM 0 HE3 MET A 14 8.094 -0.444 1.281 1.00 0.00 H new ATOM 247 N ILE A 15 8.561 -4.260 -0.324 1.00 0.00 N ATOM 248 CA ILE A 15 9.802 -4.412 0.467 1.00 0.00 C ATOM 249 C ILE A 15 10.095 -3.191 1.344 1.00 0.00 C ATOM 250 O ILE A 15 9.565 -2.102 1.122 1.00 0.00 O ATOM 251 CB ILE A 15 11.066 -4.768 -0.375 1.00 0.00 C ATOM 252 CG1 ILE A 15 11.687 -3.569 -1.137 1.00 0.00 C ATOM 253 CG2 ILE A 15 10.762 -5.903 -1.337 1.00 0.00 C ATOM 254 CD1 ILE A 15 10.875 -2.287 -1.157 1.00 0.00 C ATOM 0 H ILE A 15 7.716 -4.305 0.245 1.00 0.00 H new ATOM 0 HA ILE A 15 9.594 -5.269 1.107 1.00 0.00 H new ATOM 0 HB ILE A 15 11.819 -5.082 0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 15 12.659 -3.350 -0.695 1.00 0.00 H new ATOM 0 HG13 ILE A 15 11.867 -3.875 -2.167 1.00 0.00 H new ATOM 0 HG21 ILE A 15 11.655 -6.138 -1.916 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.452 -6.784 -0.774 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.960 -5.603 -2.012 1.00 0.00 H new ATOM 0 HD11 ILE A 15 11.413 -1.524 -1.719 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.911 -2.474 -1.631 1.00 0.00 H new ATOM 0 HD13 ILE A 15 10.716 -1.941 -0.136 1.00 0.00 H new ATOM 266 N PRO A 16 10.936 -3.378 2.375 1.00 0.00 N ATOM 267 CA PRO A 16 11.306 -2.318 3.310 1.00 0.00 C ATOM 268 C PRO A 16 12.555 -1.541 2.881 1.00 0.00 C ATOM 269 O PRO A 16 12.573 -0.311 2.923 1.00 0.00 O ATOM 270 CB PRO A 16 11.586 -3.106 4.586 1.00 0.00 C ATOM 271 CG PRO A 16 12.140 -4.411 4.112 1.00 0.00 C ATOM 272 CD PRO A 16 11.576 -4.656 2.730 1.00 0.00 C ATOM 0 HA PRO A 16 10.532 -1.555 3.397 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.297 -2.583 5.226 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.677 -3.250 5.170 1.00 0.00 H new ATOM 0 HG2 PRO A 16 13.229 -4.380 4.084 1.00 0.00 H new ATOM 0 HG3 PRO A 16 11.861 -5.217 4.791 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.360 -4.921 2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.857 -5.475 2.732 1.00 0.00 H new ATOM 280 N LYS A 17 13.603 -2.266 2.490 1.00 0.00 N ATOM 281 CA LYS A 17 14.863 -1.648 2.077 1.00 0.00 C ATOM 282 C LYS A 17 14.761 -0.989 0.705 1.00 0.00 C ATOM 283 O LYS A 17 15.642 -0.224 0.317 1.00 0.00 O ATOM 284 CB LYS A 17 15.981 -2.692 2.053 1.00 0.00 C ATOM 285 CG LYS A 17 16.206 -3.372 3.392 1.00 0.00 C ATOM 286 CD LYS A 17 17.617 -3.933 3.500 1.00 0.00 C ATOM 287 CE LYS A 17 18.445 -3.172 4.521 1.00 0.00 C ATOM 288 NZ LYS A 17 19.282 -4.085 5.345 1.00 0.00 N ATOM 0 H LYS A 17 13.604 -3.285 2.451 1.00 0.00 H new ATOM 0 HA LYS A 17 15.091 -0.871 2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 17 15.744 -3.449 1.306 1.00 0.00 H new ATOM 0 HB3 LYS A 17 16.908 -2.213 1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 17 16.034 -2.658 4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.482 -4.177 3.519 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.570 -4.985 3.780 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.104 -3.884 2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 17 19.086 -2.455 4.008 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.784 -2.599 5.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.832 -3.528 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.669 -4.753 5.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.931 -4.613 4.727 1.00 0.00 H new ATOM 302 N GLY A 18 13.694 -1.287 -0.030 1.00 0.00 N ATOM 303 CA GLY A 18 13.528 -0.703 -1.351 1.00 0.00 C ATOM 304 C GLY A 18 13.489 0.808 -1.305 1.00 0.00 C ATOM 305 O GLY A 18 14.496 1.448 -0.999 1.00 0.00 O ATOM 0 H GLY A 18 12.946 -1.917 0.261 1.00 0.00 H new ATOM 0 HA2 GLY A 18 14.347 -1.024 -1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.606 -1.075 -1.798 1.00 0.00 H new ATOM 309 N GLY A 19 12.330 1.391 -1.602 1.00 0.00 N ATOM 310 CA GLY A 19 12.229 2.834 -1.571 1.00 0.00 C ATOM 311 C GLY A 19 10.848 3.377 -1.896 1.00 0.00 C ATOM 312 O GLY A 19 10.732 4.507 -2.374 1.00 0.00 O ATOM 0 H GLY A 19 11.475 0.898 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.519 3.184 -0.581 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.945 3.251 -2.279 1.00 0.00 H new ATOM 316 N ARG A 20 9.792 2.605 -1.635 1.00 0.00 N ATOM 317 CA ARG A 20 8.438 3.084 -1.920 1.00 0.00 C ATOM 318 C ARG A 20 7.640 3.343 -0.645 1.00 0.00 C ATOM 319 O ARG A 20 8.166 3.260 0.464 1.00 0.00 O ATOM 320 CB ARG A 20 7.666 2.123 -2.828 1.00 0.00 C ATOM 321 CG ARG A 20 8.408 1.739 -4.097 1.00 0.00 C ATOM 322 CD ARG A 20 8.828 2.966 -4.892 1.00 0.00 C ATOM 323 NE ARG A 20 10.268 3.195 -4.814 1.00 0.00 N ATOM 324 CZ ARG A 20 10.851 4.363 -5.074 1.00 0.00 C ATOM 325 NH1 ARG A 20 10.123 5.407 -5.453 1.00 0.00 N ATOM 326 NH2 ARG A 20 12.165 4.485 -4.957 1.00 0.00 N ATOM 0 H ARG A 20 9.843 1.668 -1.236 1.00 0.00 H new ATOM 0 HA ARG A 20 8.561 4.030 -2.447 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.434 1.218 -2.267 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.715 2.582 -3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.290 1.152 -3.840 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.771 1.105 -4.714 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.536 2.841 -5.935 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.300 3.842 -4.515 1.00 0.00 H new ATOM 0 HE ARG A 20 10.863 2.412 -4.544 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.111 5.316 -5.546 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.576 6.299 -5.651 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.728 3.685 -4.668 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.614 5.379 -5.156 1.00 0.00 H new ATOM 340 N MET A 21 6.369 3.694 -0.851 1.00 0.00 N ATOM 341 CA MET A 21 5.405 4.037 0.201 1.00 0.00 C ATOM 342 C MET A 21 4.658 5.256 -0.295 1.00 0.00 C ATOM 343 O MET A 21 5.253 6.323 -0.407 1.00 0.00 O ATOM 344 CB MET A 21 6.080 4.362 1.541 1.00 0.00 C ATOM 345 CG MET A 21 7.073 5.512 1.458 1.00 0.00 C ATOM 346 SD MET A 21 8.388 5.384 2.688 1.00 0.00 S ATOM 347 CE MET A 21 7.558 6.019 4.144 1.00 0.00 C ATOM 0 H MET A 21 5.967 3.750 -1.787 1.00 0.00 H new ATOM 0 HA MET A 21 4.750 3.186 0.388 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.313 4.608 2.275 1.00 0.00 H new ATOM 0 HB3 MET A 21 6.596 3.473 1.904 1.00 0.00 H new ATOM 0 HG2 MET A 21 7.514 5.535 0.461 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.543 6.455 1.594 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.245 6.003 4.990 1.00 0.00 H new ATOM 0 HE2 MET A 21 7.233 7.043 3.960 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.691 5.398 4.368 1.00 0.00 H new ATOM 357 N LEU A 22 3.382 5.103 -0.654 1.00 0.00 N ATOM 358 CA LEU A 22 2.641 6.235 -1.212 1.00 0.00 C ATOM 359 C LEU A 22 1.329 5.823 -1.892 1.00 0.00 C ATOM 360 O LEU A 22 0.340 6.553 -1.827 1.00 0.00 O ATOM 361 CB LEU A 22 3.553 6.933 -2.235 1.00 0.00 C ATOM 362 CG LEU A 22 2.895 7.860 -3.263 1.00 0.00 C ATOM 363 CD1 LEU A 22 2.398 7.059 -4.460 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.766 8.667 -2.640 1.00 0.00 C ATOM 0 H LEU A 22 2.853 4.235 -0.572 1.00 0.00 H new ATOM 0 HA LEU A 22 2.366 6.898 -0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.291 7.515 -1.683 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.097 6.162 -2.780 1.00 0.00 H new ATOM 0 HG LEU A 22 3.648 8.567 -3.610 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.933 7.732 -5.181 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.238 6.548 -4.930 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.666 6.323 -4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.321 9.314 -3.396 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.007 7.989 -2.250 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.160 9.277 -1.827 1.00 0.00 H new ATOM 376 N PRO A 23 1.289 4.661 -2.567 1.00 0.00 N ATOM 377 CA PRO A 23 0.105 4.194 -3.263 1.00 0.00 C ATOM 378 C PRO A 23 -0.840 3.424 -2.367 1.00 0.00 C ATOM 379 O PRO A 23 -2.004 3.286 -2.699 1.00 0.00 O ATOM 380 CB PRO A 23 0.665 3.291 -4.366 1.00 0.00 C ATOM 381 CG PRO A 23 2.148 3.253 -4.150 1.00 0.00 C ATOM 382 CD PRO A 23 2.361 3.700 -2.735 1.00 0.00 C ATOM 0 HA PRO A 23 -0.491 5.025 -3.640 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.236 2.291 -4.308 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.424 3.684 -5.353 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.541 2.249 -4.307 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.663 3.910 -4.850 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.284 2.873 -2.029 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.342 4.152 -2.592 1.00 0.00 H new ATOM 390 N GLN A 24 -0.337 2.954 -1.224 1.00 0.00 N ATOM 391 CA GLN A 24 -1.160 2.228 -0.250 1.00 0.00 C ATOM 392 C GLN A 24 -1.754 3.221 0.733 1.00 0.00 C ATOM 393 O GLN A 24 -2.831 2.994 1.267 1.00 0.00 O ATOM 394 CB GLN A 24 -0.350 1.142 0.474 1.00 0.00 C ATOM 395 CG GLN A 24 0.985 1.631 1.009 1.00 0.00 C ATOM 396 CD GLN A 24 1.089 1.524 2.514 1.00 0.00 C ATOM 397 OE1 GLN A 24 0.116 1.202 3.198 1.00 0.00 O ATOM 398 NE2 GLN A 24 2.276 1.797 3.041 1.00 0.00 N ATOM 0 H GLN A 24 0.639 3.063 -0.948 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.966 1.717 -0.776 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.942 0.751 1.302 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.175 0.313 -0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.788 1.053 0.552 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.132 2.670 0.712 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.054 2.060 2.436 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.410 1.744 4.051 1.00 0.00 H new ATOM 407 N LEU A 25 -1.071 4.354 0.926 1.00 0.00 N ATOM 408 CA LEU A 25 -1.578 5.401 1.808 1.00 0.00 C ATOM 409 C LEU A 25 -2.499 6.324 1.022 1.00 0.00 C ATOM 410 O LEU A 25 -3.560 6.733 1.501 1.00 0.00 O ATOM 411 CB LEU A 25 -0.462 6.213 2.470 1.00 0.00 C ATOM 412 CG LEU A 25 0.755 5.425 2.964 1.00 0.00 C ATOM 413 CD1 LEU A 25 0.324 4.141 3.653 1.00 0.00 C ATOM 414 CD2 LEU A 25 1.715 5.134 1.821 1.00 0.00 C ATOM 0 H LEU A 25 -0.175 4.565 0.487 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.128 4.911 2.611 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.117 6.963 1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.888 6.750 3.317 1.00 0.00 H new ATOM 0 HG LEU A 25 1.281 6.039 3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.205 3.598 3.995 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.309 4.381 4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.234 3.521 2.951 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.571 4.574 2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.205 4.547 1.058 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.059 6.073 1.387 1.00 0.00 H new ATOM 426 N VAL A 26 -2.124 6.582 -0.221 1.00 0.00 N ATOM 427 CA VAL A 26 -2.956 7.386 -1.095 1.00 0.00 C ATOM 428 C VAL A 26 -4.075 6.490 -1.542 1.00 0.00 C ATOM 429 O VAL A 26 -5.221 6.908 -1.709 1.00 0.00 O ATOM 430 CB VAL A 26 -2.190 7.938 -2.313 1.00 0.00 C ATOM 431 CG1 VAL A 26 -3.144 8.558 -3.327 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.154 8.959 -1.868 1.00 0.00 C ATOM 0 H VAL A 26 -1.257 6.249 -0.642 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.316 8.263 -0.558 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.679 7.105 -2.796 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.576 8.939 -4.175 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.849 7.802 -3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.690 9.377 -2.859 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.621 9.340 -2.739 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.652 9.784 -1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.446 8.486 -1.188 1.00 0.00 H new ATOM 442 N CYS A 27 -3.723 5.218 -1.669 1.00 0.00 N ATOM 443 CA CYS A 27 -4.667 4.196 -2.018 1.00 0.00 C ATOM 444 C CYS A 27 -5.895 4.342 -1.165 1.00 0.00 C ATOM 445 O CYS A 27 -7.010 4.430 -1.660 1.00 0.00 O ATOM 446 CB CYS A 27 -4.017 2.829 -1.807 1.00 0.00 C ATOM 447 SG CYS A 27 -4.751 1.751 -0.526 1.00 0.00 S ATOM 0 H CYS A 27 -2.771 4.878 -1.530 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.960 4.289 -3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.040 2.293 -2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.968 2.988 -1.556 1.00 0.00 H new ATOM 452 N ARG A 28 -5.669 4.354 0.132 1.00 0.00 N ATOM 453 CA ARG A 28 -6.757 4.469 1.071 1.00 0.00 C ATOM 454 C ARG A 28 -7.434 5.817 0.905 1.00 0.00 C ATOM 455 O ARG A 28 -8.625 5.964 1.173 1.00 0.00 O ATOM 456 CB ARG A 28 -6.277 4.270 2.513 1.00 0.00 C ATOM 457 CG ARG A 28 -5.143 3.254 2.659 1.00 0.00 C ATOM 458 CD ARG A 28 -4.036 3.781 3.567 1.00 0.00 C ATOM 459 NE ARG A 28 -4.057 3.203 4.909 1.00 0.00 N ATOM 460 CZ ARG A 28 -4.986 3.459 5.830 1.00 0.00 C ATOM 461 NH1 ARG A 28 -5.941 4.348 5.597 1.00 0.00 N ATOM 462 NH2 ARG A 28 -4.938 2.847 7.005 1.00 0.00 N ATOM 0 H ARG A 28 -4.744 4.286 0.556 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.480 3.680 0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.944 5.229 2.909 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.120 3.948 3.124 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.537 2.323 3.066 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.731 3.023 1.677 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.070 3.574 3.106 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.126 4.864 3.645 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.307 2.558 5.159 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.970 4.844 4.706 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.647 4.536 6.309 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.191 2.181 7.203 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.648 3.042 7.711 1.00 0.00 H new ATOM 476 N LEU A 29 -6.670 6.799 0.440 1.00 0.00 N ATOM 477 CA LEU A 29 -7.215 8.128 0.221 1.00 0.00 C ATOM 478 C LEU A 29 -8.173 8.124 -0.968 1.00 0.00 C ATOM 479 O LEU A 29 -9.177 8.836 -0.974 1.00 0.00 O ATOM 480 CB LEU A 29 -6.087 9.143 -0.001 1.00 0.00 C ATOM 481 CG LEU A 29 -5.568 9.820 1.267 1.00 0.00 C ATOM 482 CD1 LEU A 29 -4.385 10.722 0.945 1.00 0.00 C ATOM 483 CD2 LEU A 29 -6.677 10.613 1.942 1.00 0.00 C ATOM 0 H LEU A 29 -5.681 6.699 0.210 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.771 8.422 1.111 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.255 8.637 -0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.441 9.913 -0.687 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.232 9.046 1.957 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.029 11.196 1.860 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.583 10.128 0.508 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.695 11.490 0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.288 11.088 2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.045 11.378 1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.493 9.942 2.209 1.00 0.00 H new ATOM 495 N VAL A 30 -7.852 7.318 -1.971 1.00 0.00 N ATOM 496 CA VAL A 30 -8.677 7.213 -3.174 1.00 0.00 C ATOM 497 C VAL A 30 -9.730 6.117 -3.065 1.00 0.00 C ATOM 498 O VAL A 30 -10.902 6.336 -3.365 1.00 0.00 O ATOM 499 CB VAL A 30 -7.810 6.959 -4.423 1.00 0.00 C ATOM 500 CG1 VAL A 30 -8.667 6.956 -5.680 1.00 0.00 C ATOM 501 CG2 VAL A 30 -6.708 8.002 -4.526 1.00 0.00 C ATOM 0 H VAL A 30 -7.023 6.724 -1.978 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.190 8.170 -3.273 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.346 5.977 -4.326 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.036 6.775 -6.550 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.418 6.169 -5.607 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -9.162 7.921 -5.785 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.105 7.808 -5.413 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.152 8.995 -4.599 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.076 7.952 -3.640 1.00 0.00 H new ATOM 511 N LEU A 31 -9.299 4.940 -2.658 1.00 0.00 N ATOM 512 CA LEU A 31 -10.198 3.798 -2.535 1.00 0.00 C ATOM 513 C LEU A 31 -11.195 3.986 -1.401 1.00 0.00 C ATOM 514 O LEU A 31 -12.236 3.331 -1.377 1.00 0.00 O ATOM 515 CB LEU A 31 -9.419 2.493 -2.356 1.00 0.00 C ATOM 516 CG LEU A 31 -9.970 1.307 -3.154 1.00 0.00 C ATOM 517 CD1 LEU A 31 -10.038 1.652 -4.633 1.00 0.00 C ATOM 518 CD2 LEU A 31 -9.122 0.061 -2.938 1.00 0.00 C ATOM 0 H LEU A 31 -8.331 4.744 -2.405 1.00 0.00 H new ATOM 0 HA LEU A 31 -10.761 3.734 -3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.383 2.661 -2.649 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.413 2.231 -1.298 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.978 1.096 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.431 0.800 -5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -10.693 2.512 -4.776 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.039 1.892 -4.997 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.536 -0.765 -3.516 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.100 0.256 -3.263 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.122 -0.200 -1.880 1.00 0.00 H new ATOM 530 N ARG A 32 -10.903 4.904 -0.479 1.00 0.00 N ATOM 531 CA ARG A 32 -11.830 5.173 0.619 1.00 0.00 C ATOM 532 C ARG A 32 -13.206 5.447 0.029 1.00 0.00 C ATOM 533 O ARG A 32 -14.234 5.144 0.635 1.00 0.00 O ATOM 534 CB ARG A 32 -11.354 6.371 1.454 1.00 0.00 C ATOM 535 CG ARG A 32 -12.450 7.021 2.292 1.00 0.00 C ATOM 536 CD ARG A 32 -13.318 7.951 1.459 1.00 0.00 C ATOM 537 NE ARG A 32 -13.442 9.275 2.061 1.00 0.00 N ATOM 538 CZ ARG A 32 -14.259 9.553 3.075 1.00 0.00 C ATOM 539 NH1 ARG A 32 -15.028 8.604 3.596 1.00 0.00 N ATOM 540 NH2 ARG A 32 -14.308 10.782 3.569 1.00 0.00 N ATOM 0 H ARG A 32 -10.050 5.463 -0.469 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.874 4.309 1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.552 6.043 2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.930 7.120 0.786 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.073 6.247 2.741 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.998 7.581 3.111 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.891 8.046 0.460 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -14.309 7.513 1.342 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.870 10.030 1.683 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.995 7.657 3.219 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.652 8.822 4.373 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.720 11.515 3.172 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.934 10.995 4.346 1.00 0.00 H new ATOM 554 N CYS A 33 -13.181 6.015 -1.179 1.00 0.00 N ATOM 555 CA CYS A 33 -14.372 6.353 -1.954 1.00 0.00 C ATOM 556 C CYS A 33 -15.650 5.763 -1.351 1.00 0.00 C ATOM 557 O CYS A 33 -15.782 4.547 -1.213 1.00 0.00 O ATOM 558 CB CYS A 33 -14.159 5.869 -3.399 1.00 0.00 C ATOM 559 SG CYS A 33 -15.533 4.896 -4.115 1.00 0.00 S ATOM 0 H CYS A 33 -12.311 6.257 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.510 7.434 -1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -13.984 6.738 -4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.253 5.264 -3.431 1.00 0.00 H new ATOM 564 N SER A 34 -16.586 6.637 -0.995 1.00 0.00 N ATOM 565 CA SER A 34 -17.849 6.211 -0.408 1.00 0.00 C ATOM 566 C SER A 34 -18.766 7.406 -0.170 1.00 0.00 C ATOM 567 O SER A 34 -18.638 8.048 0.895 1.00 0.00 O ATOM 568 CB SER A 34 -17.600 5.472 0.908 1.00 0.00 C ATOM 569 OG SER A 34 -18.819 5.179 1.566 1.00 0.00 O ATOM 570 OXT SER A 34 -19.608 7.690 -1.048 1.00 0.00 O ATOM 0 H SER A 34 -16.492 7.647 -1.104 1.00 0.00 H new ATOM 0 HA SER A 34 -18.338 5.534 -1.108 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.057 4.547 0.712 1.00 0.00 H new ATOM 0 HB3 SER A 34 -16.970 6.080 1.557 1.00 0.00 H new ATOM 0 HG SER A 34 -18.633 4.705 2.404 1.00 0.00 H new TER 576 SER A 34