USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 ARG N :NH3+ -150:sc= 0.0351 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -150:sc=3.28e-05 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -9.37! C(o=-9.4!,f=-11!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.737 0.618 5.670 1.00 0.00 N ATOM 2 CA ARG A 1 -7.802 1.542 5.202 1.00 0.00 C ATOM 3 C ARG A 1 -8.651 0.896 4.111 1.00 0.00 C ATOM 4 O ARG A 1 -8.601 -0.317 3.908 1.00 0.00 O ATOM 5 CB ARG A 1 -7.142 2.820 4.676 1.00 0.00 C ATOM 6 CG ARG A 1 -7.806 4.094 5.171 1.00 0.00 C ATOM 7 CD ARG A 1 -7.630 4.267 6.672 1.00 0.00 C ATOM 8 NE ARG A 1 -8.798 3.803 7.417 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.015 4.078 8.700 1.00 0.00 C ATOM 10 NH1 ARG A 1 -8.148 4.813 9.385 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.104 3.617 9.302 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.521 0.814 6.668 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.063 -0.365 5.573 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.880 0.757 5.097 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.464 1.778 6.035 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.094 2.827 4.974 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.164 2.808 3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -7.380 4.953 4.652 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.868 4.070 4.928 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.749 3.716 7.000 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.450 5.318 6.897 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.487 3.235 6.924 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.309 5.171 8.928 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.320 5.020 10.369 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.774 3.052 8.781 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.271 3.828 10.286 1.00 0.00 H new ATOM 27 N VAL A 2 -9.432 1.714 3.412 1.00 0.00 N ATOM 28 CA VAL A 2 -10.292 1.221 2.343 1.00 0.00 C ATOM 29 C VAL A 2 -9.466 0.700 1.171 1.00 0.00 C ATOM 30 O VAL A 2 -9.343 1.361 0.140 1.00 0.00 O ATOM 31 CB VAL A 2 -11.248 2.319 1.839 1.00 0.00 C ATOM 32 CG1 VAL A 2 -12.235 1.748 0.831 1.00 0.00 C ATOM 33 CG2 VAL A 2 -11.981 2.967 3.003 1.00 0.00 C ATOM 0 H VAL A 2 -9.487 2.721 3.567 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.880 0.404 2.760 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.656 3.086 1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.902 2.539 0.487 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.690 1.337 -0.019 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.821 0.959 1.302 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.651 3.740 2.626 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.560 2.212 3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.258 3.415 3.684 1.00 0.00 H new ATOM 43 N CYS A 3 -8.902 -0.493 1.336 1.00 0.00 N ATOM 44 CA CYS A 3 -8.089 -1.106 0.293 1.00 0.00 C ATOM 45 C CYS A 3 -7.948 -2.610 0.529 1.00 0.00 C ATOM 46 O CYS A 3 -7.608 -3.041 1.632 1.00 0.00 O ATOM 47 CB CYS A 3 -6.706 -0.448 0.238 1.00 0.00 C ATOM 48 SG CYS A 3 -5.623 -0.854 1.648 1.00 0.00 S ATOM 0 H CYS A 3 -8.994 -1.054 2.183 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.590 -0.953 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.210 -0.750 -0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.833 0.634 0.193 1.00 0.00 H new ATOM 53 N PRO A 4 -8.208 -3.435 -0.503 1.00 0.00 N ATOM 54 CA PRO A 4 -8.106 -4.893 -0.394 1.00 0.00 C ATOM 55 C PRO A 4 -6.848 -5.339 0.344 1.00 0.00 C ATOM 56 O PRO A 4 -5.744 -4.891 0.036 1.00 0.00 O ATOM 57 CB PRO A 4 -8.059 -5.344 -1.851 1.00 0.00 C ATOM 58 CG PRO A 4 -8.851 -4.316 -2.583 1.00 0.00 C ATOM 59 CD PRO A 4 -8.619 -3.014 -1.858 1.00 0.00 C ATOM 0 HA PRO A 4 -8.930 -5.320 0.178 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.034 -5.392 -2.219 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.489 -6.338 -1.973 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.531 -4.245 -3.623 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.910 -4.574 -2.592 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.846 -2.418 -2.343 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.522 -2.404 -1.831 1.00 0.00 H new ATOM 67 N ARG A 5 -7.024 -6.222 1.322 1.00 0.00 N ATOM 68 CA ARG A 5 -5.902 -6.726 2.103 1.00 0.00 C ATOM 69 C ARG A 5 -4.979 -7.578 1.239 1.00 0.00 C ATOM 70 O ARG A 5 -5.036 -8.807 1.275 1.00 0.00 O ATOM 71 CB ARG A 5 -6.408 -7.545 3.292 1.00 0.00 C ATOM 72 CG ARG A 5 -5.566 -7.384 4.546 1.00 0.00 C ATOM 73 CD ARG A 5 -4.157 -7.920 4.347 1.00 0.00 C ATOM 74 NE ARG A 5 -3.753 -8.814 5.429 1.00 0.00 N ATOM 75 CZ ARG A 5 -2.487 -9.132 5.695 1.00 0.00 C ATOM 76 NH1 ARG A 5 -1.502 -8.631 4.960 1.00 0.00 N ATOM 77 NH2 ARG A 5 -2.206 -9.952 6.698 1.00 0.00 N ATOM 0 H ARG A 5 -7.931 -6.602 1.591 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.336 -5.872 2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.434 -7.252 3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.431 -8.598 3.013 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.520 -6.330 4.821 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.042 -7.909 5.374 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.103 -8.453 3.398 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.457 -7.086 4.285 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.483 -9.219 6.015 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.713 -7.999 4.187 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.534 -8.878 5.168 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.959 -10.340 7.266 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.237 -10.195 6.901 1.00 0.00 H new ATOM 91 N ILE A 6 -4.128 -6.915 0.462 1.00 0.00 N ATOM 92 CA ILE A 6 -3.190 -7.610 -0.411 1.00 0.00 C ATOM 93 C ILE A 6 -1.807 -6.971 -0.351 1.00 0.00 C ATOM 94 O ILE A 6 -1.667 -5.755 -0.481 1.00 0.00 O ATOM 95 CB ILE A 6 -3.678 -7.615 -1.873 1.00 0.00 C ATOM 96 CG1 ILE A 6 -4.049 -6.198 -2.315 1.00 0.00 C ATOM 97 CG2 ILE A 6 -4.865 -8.552 -2.031 1.00 0.00 C ATOM 98 CD1 ILE A 6 -4.305 -6.077 -3.801 1.00 0.00 C ATOM 0 H ILE A 6 -4.069 -5.898 0.420 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.129 -8.638 -0.054 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.869 -7.974 -2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.940 -5.879 -1.774 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.245 -5.517 -2.036 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.199 -8.545 -3.069 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.570 -9.563 -1.752 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.679 -8.220 -1.386 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.563 -5.046 -4.043 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.408 -6.365 -4.349 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.129 -6.733 -4.083 1.00 0.00 H new ATOM 110 N LEU A 7 -0.788 -7.800 -0.153 1.00 0.00 N ATOM 111 CA LEU A 7 0.588 -7.320 -0.075 1.00 0.00 C ATOM 112 C LEU A 7 0.973 -6.564 -1.343 1.00 0.00 C ATOM 113 O LEU A 7 0.610 -6.963 -2.449 1.00 0.00 O ATOM 114 CB LEU A 7 1.545 -8.493 0.140 1.00 0.00 C ATOM 115 CG LEU A 7 1.310 -9.294 1.422 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.132 -10.573 1.409 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.645 -8.453 2.647 1.00 0.00 C ATOM 0 H LEU A 7 -0.889 -8.809 -0.043 1.00 0.00 H new ATOM 0 HA LEU A 7 0.662 -6.637 0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.465 -9.168 -0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.566 -8.112 0.150 1.00 0.00 H new ATOM 0 HG LEU A 7 0.255 -9.565 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.953 -11.130 2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.843 -11.183 0.553 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.191 -10.324 1.336 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.472 -9.039 3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.692 -8.151 2.606 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.012 -7.566 2.664 1.00 0.00 H new ATOM 129 N LEU A 8 1.711 -5.470 -1.175 1.00 0.00 N ATOM 130 CA LEU A 8 2.142 -4.664 -2.312 1.00 0.00 C ATOM 131 C LEU A 8 3.277 -3.729 -1.915 1.00 0.00 C ATOM 132 O LEU A 8 3.095 -2.836 -1.087 1.00 0.00 O ATOM 133 CB LEU A 8 0.969 -3.853 -2.866 1.00 0.00 C ATOM 134 CG LEU A 8 0.977 -3.656 -4.383 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.438 -3.707 -4.937 1.00 0.00 C ATOM 136 CD2 LEU A 8 1.646 -2.338 -4.743 1.00 0.00 C ATOM 0 H LEU A 8 2.021 -5.123 -0.267 1.00 0.00 H new ATOM 0 HA LEU A 8 2.504 -5.340 -3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.040 -4.348 -2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.966 -2.874 -2.388 1.00 0.00 H new ATOM 0 HG LEU A 8 1.549 -4.467 -4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.411 -3.565 -6.017 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.883 -4.676 -4.709 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.036 -2.917 -4.482 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.644 -2.213 -5.826 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.100 -1.515 -4.281 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.674 -2.341 -4.380 1.00 0.00 H new ATOM 148 N GLU A 9 4.448 -3.941 -2.510 1.00 0.00 N ATOM 149 CA GLU A 9 5.618 -3.121 -2.216 1.00 0.00 C ATOM 150 C GLU A 9 5.825 -2.058 -3.289 1.00 0.00 C ATOM 151 O GLU A 9 5.774 -2.349 -4.484 1.00 0.00 O ATOM 152 CB GLU A 9 6.866 -4.000 -2.107 1.00 0.00 C ATOM 153 CG GLU A 9 7.168 -4.787 -3.372 1.00 0.00 C ATOM 154 CD GLU A 9 8.479 -5.544 -3.288 1.00 0.00 C ATOM 155 OE1 GLU A 9 9.451 -4.989 -2.734 1.00 0.00 O ATOM 156 OE2 GLU A 9 8.532 -6.694 -3.774 1.00 0.00 O ATOM 0 H GLU A 9 4.611 -4.675 -3.199 1.00 0.00 H new ATOM 0 HA GLU A 9 5.448 -2.619 -1.263 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.723 -3.371 -1.867 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.739 -4.696 -1.278 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.357 -5.491 -3.560 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.200 -4.104 -4.221 1.00 0.00 H new ATOM 163 N CYS A 10 6.049 -0.821 -2.854 1.00 0.00 N ATOM 164 CA CYS A 10 6.254 0.288 -3.781 1.00 0.00 C ATOM 165 C CYS A 10 7.123 1.372 -3.152 1.00 0.00 C ATOM 166 O CYS A 10 7.292 1.420 -1.933 1.00 0.00 O ATOM 167 CB CYS A 10 4.905 0.882 -4.208 1.00 0.00 C ATOM 168 SG CYS A 10 3.452 0.048 -3.486 1.00 0.00 S ATOM 0 H CYS A 10 6.093 -0.562 -1.868 1.00 0.00 H new ATOM 0 HA CYS A 10 6.768 -0.099 -4.661 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.881 1.935 -3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.831 0.839 -5.295 1.00 0.00 H new ATOM 173 N LYS A 11 7.669 2.245 -3.993 1.00 0.00 N ATOM 174 CA LYS A 11 8.517 3.334 -3.523 1.00 0.00 C ATOM 175 C LYS A 11 7.668 4.520 -3.075 1.00 0.00 C ATOM 176 O LYS A 11 7.767 4.972 -1.935 1.00 0.00 O ATOM 177 CB LYS A 11 9.486 3.767 -4.626 1.00 0.00 C ATOM 178 CG LYS A 11 10.930 3.870 -4.164 1.00 0.00 C ATOM 179 CD LYS A 11 11.280 5.286 -3.737 1.00 0.00 C ATOM 180 CE LYS A 11 11.157 5.462 -2.232 1.00 0.00 C ATOM 181 NZ LYS A 11 10.513 6.757 -1.875 1.00 0.00 N ATOM 0 H LYS A 11 7.539 2.219 -5.004 1.00 0.00 H new ATOM 0 HA LYS A 11 9.093 2.977 -2.669 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.427 3.055 -5.449 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.169 4.734 -5.017 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.096 3.187 -3.331 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.594 3.558 -4.970 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.298 5.520 -4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.621 5.992 -4.242 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.574 4.640 -1.817 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.147 5.412 -1.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.876 7.084 -0.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.729 7.465 -2.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.483 6.627 -1.813 1.00 0.00 H new ATOM 195 N LYS A 12 6.831 5.014 -3.980 1.00 0.00 N ATOM 196 CA LYS A 12 5.957 6.144 -3.680 1.00 0.00 C ATOM 197 C LYS A 12 4.606 5.654 -3.172 1.00 0.00 C ATOM 198 O LYS A 12 4.067 4.668 -3.669 1.00 0.00 O ATOM 199 CB LYS A 12 5.764 7.012 -4.926 1.00 0.00 C ATOM 200 CG LYS A 12 4.866 8.216 -4.695 1.00 0.00 C ATOM 201 CD LYS A 12 5.423 9.466 -5.362 1.00 0.00 C ATOM 202 CE LYS A 12 5.360 10.672 -4.438 1.00 0.00 C ATOM 203 NZ LYS A 12 6.650 11.414 -4.404 1.00 0.00 N ATOM 0 H LYS A 12 6.738 4.650 -4.928 1.00 0.00 H new ATOM 0 HA LYS A 12 6.427 6.744 -2.901 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.738 7.357 -5.273 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.340 6.401 -5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.870 8.008 -5.085 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.759 8.391 -3.624 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.456 9.290 -5.660 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.860 9.675 -6.272 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.565 11.341 -4.768 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.103 10.344 -3.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.565 12.229 -3.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.404 10.783 -4.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.883 11.749 -5.361 1.00 0.00 H new ATOM 217 N ASP A 13 4.065 6.341 -2.172 1.00 0.00 N ATOM 218 CA ASP A 13 2.781 5.961 -1.597 1.00 0.00 C ATOM 219 C ASP A 13 1.672 6.007 -2.639 1.00 0.00 C ATOM 220 O ASP A 13 0.750 5.193 -2.608 1.00 0.00 O ATOM 221 CB ASP A 13 2.429 6.861 -0.411 1.00 0.00 C ATOM 222 CG ASP A 13 3.551 6.942 0.606 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.705 7.196 0.199 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.276 6.753 1.810 1.00 0.00 O ATOM 0 H ASP A 13 4.494 7.161 -1.744 1.00 0.00 H new ATOM 0 HA ASP A 13 2.871 4.934 -1.242 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.198 7.863 -0.774 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.529 6.483 0.074 1.00 0.00 H new ATOM 229 N SER A 14 1.769 6.959 -3.557 1.00 0.00 N ATOM 230 CA SER A 14 0.778 7.114 -4.615 1.00 0.00 C ATOM 231 C SER A 14 0.585 5.811 -5.387 1.00 0.00 C ATOM 232 O SER A 14 -0.516 5.508 -5.847 1.00 0.00 O ATOM 233 CB SER A 14 1.196 8.230 -5.574 1.00 0.00 C ATOM 234 OG SER A 14 0.079 9.011 -5.965 1.00 0.00 O ATOM 0 H SER A 14 2.528 7.639 -3.591 1.00 0.00 H new ATOM 0 HA SER A 14 -0.171 7.378 -4.148 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.939 8.867 -5.094 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.668 7.798 -6.456 1.00 0.00 H new ATOM 0 HG SER A 14 0.372 9.718 -6.576 1.00 0.00 H new ATOM 239 N ASP A 15 1.666 5.049 -5.536 1.00 0.00 N ATOM 240 CA ASP A 15 1.620 3.785 -6.265 1.00 0.00 C ATOM 241 C ASP A 15 0.504 2.876 -5.755 1.00 0.00 C ATOM 242 O ASP A 15 -0.094 2.126 -6.527 1.00 0.00 O ATOM 243 CB ASP A 15 2.963 3.060 -6.165 1.00 0.00 C ATOM 244 CG ASP A 15 3.890 3.396 -7.317 1.00 0.00 C ATOM 245 OD1 ASP A 15 3.555 3.049 -8.469 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.951 4.007 -7.068 1.00 0.00 O ATOM 0 H ASP A 15 2.585 5.285 -5.161 1.00 0.00 H new ATOM 0 HA ASP A 15 1.412 4.021 -7.309 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.446 3.325 -5.225 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.791 1.984 -6.143 1.00 0.00 H new ATOM 251 N CYS A 16 0.237 2.932 -4.452 1.00 0.00 N ATOM 252 CA CYS A 16 -0.796 2.093 -3.849 1.00 0.00 C ATOM 253 C CYS A 16 -2.094 2.158 -4.644 1.00 0.00 C ATOM 254 O CYS A 16 -2.227 2.944 -5.582 1.00 0.00 O ATOM 255 CB CYS A 16 -1.046 2.491 -2.391 1.00 0.00 C ATOM 256 SG CYS A 16 -1.552 1.111 -1.308 1.00 0.00 S ATOM 0 H CYS A 16 0.719 3.547 -3.796 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.435 1.065 -3.869 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.137 2.938 -1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.818 3.260 -2.364 1.00 0.00 H new ATOM 261 N LEU A 17 -3.040 1.315 -4.264 1.00 0.00 N ATOM 262 CA LEU A 17 -4.331 1.256 -4.943 1.00 0.00 C ATOM 263 C LEU A 17 -5.464 1.654 -4.006 1.00 0.00 C ATOM 264 O LEU A 17 -5.268 1.792 -2.798 1.00 0.00 O ATOM 265 CB LEU A 17 -4.577 -0.154 -5.484 1.00 0.00 C ATOM 266 CG LEU A 17 -4.564 -1.264 -4.430 1.00 0.00 C ATOM 267 CD1 LEU A 17 -5.983 -1.652 -4.046 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.797 -2.475 -4.938 1.00 0.00 C ATOM 0 H LEU A 17 -2.941 0.660 -3.488 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.308 1.963 -5.772 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.541 -0.168 -5.993 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.818 -0.377 -6.233 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.059 -0.887 -3.541 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.954 -2.442 -3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.500 -0.783 -3.638 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.514 -2.009 -4.928 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.799 -3.253 -4.175 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.272 -2.853 -5.843 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.769 -2.188 -5.161 1.00 0.00 H new ATOM 280 N ALA A 18 -6.653 1.841 -4.572 1.00 0.00 N ATOM 281 CA ALA A 18 -7.821 2.226 -3.790 1.00 0.00 C ATOM 282 C ALA A 18 -7.516 3.461 -2.934 1.00 0.00 C ATOM 283 O ALA A 18 -7.089 4.489 -3.458 1.00 0.00 O ATOM 284 CB ALA A 18 -8.286 1.052 -2.938 1.00 0.00 C ATOM 0 H ALA A 18 -6.832 1.732 -5.570 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.632 2.494 -4.468 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.159 1.348 -2.357 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.547 0.214 -3.584 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.485 0.753 -2.262 1.00 0.00 H new ATOM 290 N GLU A 19 -7.729 3.361 -1.623 1.00 0.00 N ATOM 291 CA GLU A 19 -7.465 4.478 -0.726 1.00 0.00 C ATOM 292 C GLU A 19 -6.448 4.086 0.342 1.00 0.00 C ATOM 293 O GLU A 19 -6.707 4.216 1.539 1.00 0.00 O ATOM 294 CB GLU A 19 -8.764 4.947 -0.067 1.00 0.00 C ATOM 295 CG GLU A 19 -8.850 6.455 0.103 1.00 0.00 C ATOM 296 CD GLU A 19 -10.240 6.919 0.492 1.00 0.00 C ATOM 297 OE1 GLU A 19 -11.199 6.604 -0.245 1.00 0.00 O ATOM 298 OE2 GLU A 19 -10.371 7.596 1.533 1.00 0.00 O ATOM 0 H GLU A 19 -8.082 2.522 -1.163 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.050 5.297 -1.314 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.609 4.609 -0.667 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.857 4.474 0.910 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.138 6.772 0.865 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.557 6.939 -0.828 1.00 0.00 H new ATOM 305 N CYS A 20 -5.284 3.611 -0.097 1.00 0.00 N ATOM 306 CA CYS A 20 -4.233 3.211 0.824 1.00 0.00 C ATOM 307 C CYS A 20 -2.904 3.805 0.386 1.00 0.00 C ATOM 308 O CYS A 20 -2.836 4.515 -0.617 1.00 0.00 O ATOM 309 CB CYS A 20 -4.136 1.686 0.897 1.00 0.00 C ATOM 310 SG CYS A 20 -5.003 0.957 2.324 1.00 0.00 S ATOM 0 H CYS A 20 -5.049 3.496 -1.083 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.477 3.587 1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.546 1.262 -0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.085 1.400 0.939 1.00 0.00 H new ATOM 315 N VAL A 21 -1.851 3.524 1.137 1.00 0.00 N ATOM 316 CA VAL A 21 -0.537 4.049 0.806 1.00 0.00 C ATOM 317 C VAL A 21 0.499 2.939 0.676 1.00 0.00 C ATOM 318 O VAL A 21 0.313 1.828 1.172 1.00 0.00 O ATOM 319 CB VAL A 21 -0.056 5.072 1.856 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.054 6.213 1.984 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.170 4.401 3.203 1.00 0.00 C ATOM 0 H VAL A 21 -1.880 2.940 1.973 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.639 4.548 -0.157 1.00 0.00 H new ATOM 0 HB VAL A 21 0.896 5.483 1.520 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.699 6.925 2.729 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.158 6.715 1.022 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.022 5.817 2.293 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.509 5.142 3.927 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.763 3.956 3.549 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.926 3.623 3.100 1.00 0.00 H new ATOM 331 N CYS A 22 1.590 3.267 0.004 1.00 0.00 N ATOM 332 CA CYS A 22 2.690 2.330 -0.213 1.00 0.00 C ATOM 333 C CYS A 22 3.805 2.594 0.794 1.00 0.00 C ATOM 334 O CYS A 22 4.189 3.741 1.020 1.00 0.00 O ATOM 335 CB CYS A 22 3.232 2.464 -1.644 1.00 0.00 C ATOM 336 SG CYS A 22 2.255 1.575 -2.897 1.00 0.00 S ATOM 0 H CYS A 22 1.742 4.188 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 22 2.317 1.315 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.268 3.521 -1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.257 2.094 -1.669 1.00 0.00 H new ATOM 341 N LEU A 23 4.307 1.530 1.409 1.00 0.00 N ATOM 342 CA LEU A 23 5.363 1.654 2.406 1.00 0.00 C ATOM 343 C LEU A 23 6.732 1.338 1.812 1.00 0.00 C ATOM 344 O LEU A 23 6.863 0.475 0.943 1.00 0.00 O ATOM 345 CB LEU A 23 5.073 0.734 3.592 1.00 0.00 C ATOM 346 CG LEU A 23 3.634 0.789 4.110 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.229 -0.544 4.718 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.477 1.909 5.128 1.00 0.00 C ATOM 0 H LEU A 23 4.000 0.573 1.235 1.00 0.00 H new ATOM 0 HA LEU A 23 5.382 2.688 2.750 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.301 -0.292 3.302 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.748 0.992 4.408 1.00 0.00 H new ATOM 0 HG LEU A 23 2.975 0.993 3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.203 -0.482 5.080 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.301 -1.326 3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.893 -0.781 5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.448 1.934 5.486 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.149 1.734 5.968 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.722 2.863 4.660 1.00 0.00 H new ATOM 360 N GLU A 24 7.745 2.058 2.286 1.00 0.00 N ATOM 361 CA GLU A 24 9.114 1.886 1.809 1.00 0.00 C ATOM 362 C GLU A 24 9.586 0.440 1.933 1.00 0.00 C ATOM 363 O GLU A 24 10.181 -0.105 1.003 1.00 0.00 O ATOM 364 CB GLU A 24 10.060 2.805 2.586 1.00 0.00 C ATOM 365 CG GLU A 24 9.965 2.640 4.094 1.00 0.00 C ATOM 366 CD GLU A 24 10.876 3.593 4.841 1.00 0.00 C ATOM 367 OE1 GLU A 24 11.262 4.628 4.257 1.00 0.00 O ATOM 368 OE2 GLU A 24 11.205 3.305 6.011 1.00 0.00 O ATOM 0 H GLU A 24 7.642 2.772 3.007 1.00 0.00 H new ATOM 0 HA GLU A 24 9.126 2.151 0.752 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.085 2.608 2.271 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.841 3.841 2.328 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.935 2.805 4.410 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.220 1.614 4.361 1.00 0.00 H new ATOM 375 N HIS A 25 9.329 -0.181 3.082 1.00 0.00 N ATOM 376 CA HIS A 25 9.749 -1.561 3.303 1.00 0.00 C ATOM 377 C HIS A 25 9.184 -2.477 2.223 1.00 0.00 C ATOM 378 O HIS A 25 9.741 -3.540 1.945 1.00 0.00 O ATOM 379 CB HIS A 25 9.331 -2.048 4.693 1.00 0.00 C ATOM 380 CG HIS A 25 7.884 -1.840 5.010 1.00 0.00 C ATOM 381 ND1 HIS A 25 7.429 -0.809 5.802 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.788 -2.551 4.656 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.118 -0.897 5.926 1.00 0.00 C ATOM 384 NE2 HIS A 25 5.701 -1.945 5.239 1.00 0.00 N ATOM 0 H HIS A 25 8.837 0.245 3.867 1.00 0.00 H new ATOM 0 HA HIS A 25 10.837 -1.592 3.247 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.560 -3.110 4.777 1.00 0.00 H new ATOM 0 HB3 HIS A 25 9.932 -1.532 5.442 1.00 0.00 H new ATOM 0 HD1 HIS A 25 8.014 -0.089 6.227 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.771 -3.432 4.031 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.492 -0.225 6.494 1.00 0.00 H new ATOM 393 N GLY A 26 8.089 -2.050 1.602 1.00 0.00 N ATOM 394 CA GLY A 26 7.488 -2.835 0.544 1.00 0.00 C ATOM 395 C GLY A 26 6.153 -3.441 0.928 1.00 0.00 C ATOM 396 O GLY A 26 6.023 -4.661 1.006 1.00 0.00 O ATOM 0 H GLY A 26 7.609 -1.175 1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.353 -2.204 -0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.173 -3.634 0.260 1.00 0.00 H new ATOM 400 N TYR A 27 5.156 -2.588 1.151 1.00 0.00 N ATOM 401 CA TYR A 27 3.817 -3.048 1.515 1.00 0.00 C ATOM 402 C TYR A 27 2.810 -1.902 1.433 1.00 0.00 C ATOM 403 O TYR A 27 3.147 -0.747 1.690 1.00 0.00 O ATOM 404 CB TYR A 27 3.811 -3.638 2.927 1.00 0.00 C ATOM 405 CG TYR A 27 4.309 -5.063 3.004 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.919 -6.012 2.065 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.173 -5.462 4.017 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.374 -7.314 2.134 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.633 -6.763 4.091 1.00 0.00 C ATOM 410 CZ TYR A 27 5.231 -7.684 3.150 1.00 0.00 C ATOM 411 OH TYR A 27 5.688 -8.980 3.221 1.00 0.00 O ATOM 0 H TYR A 27 5.249 -1.574 1.086 1.00 0.00 H new ATOM 0 HA TYR A 27 3.528 -3.824 0.806 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.429 -3.014 3.572 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.796 -3.598 3.321 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.249 -5.726 1.268 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.490 -4.744 4.758 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.061 -8.039 1.397 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.305 -7.056 4.884 1.00 0.00 H new ATOM 0 HH TYR A 27 6.283 -9.075 3.994 1.00 0.00 H new ATOM 421 N CYS A 28 1.572 -2.231 1.075 1.00 0.00 N ATOM 422 CA CYS A 28 0.514 -1.227 0.964 1.00 0.00 C ATOM 423 C CYS A 28 -0.359 -1.222 2.215 1.00 0.00 C ATOM 424 O CYS A 28 -1.040 -2.203 2.514 1.00 0.00 O ATOM 425 CB CYS A 28 -0.355 -1.498 -0.270 1.00 0.00 C ATOM 426 SG CYS A 28 -0.127 -0.303 -1.627 1.00 0.00 S ATOM 0 H CYS A 28 1.275 -3.182 0.857 1.00 0.00 H new ATOM 0 HA CYS A 28 0.986 -0.250 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.135 -2.499 -0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.403 -1.493 0.030 1.00 0.00 H new ATOM 431 N GLY A 29 -0.331 -0.110 2.944 1.00 0.00 N ATOM 432 CA GLY A 29 -1.122 0.003 4.155 1.00 0.00 C ATOM 433 C GLY A 29 -1.165 1.421 4.689 1.00 0.00 C ATOM 434 O GLY A 29 -1.940 2.237 4.147 1.00 0.00 O ATOM 435 OXT GLY A 29 -0.425 1.716 5.651 1.00 0.00 O ATOM 0 H GLY A 29 0.225 0.714 2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.138 -0.338 3.955 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.709 -0.657 4.918 1.00 0.00 H new TER 439 GLY A 29