USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (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= -5.02! C(o=-5!,f=-11!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.021 3.204 0.498 1.00 0.00 N ATOM 2 CA ARG A 1 -12.032 3.702 1.488 1.00 0.00 C ATOM 3 C ARG A 1 -10.997 2.631 1.822 1.00 0.00 C ATOM 4 O ARG A 1 -9.816 2.776 1.512 1.00 0.00 O ATOM 5 CB ARG A 1 -12.779 4.126 2.753 1.00 0.00 C ATOM 6 CG ARG A 1 -12.133 5.297 3.478 1.00 0.00 C ATOM 7 CD ARG A 1 -11.916 4.997 4.953 1.00 0.00 C ATOM 8 NE ARG A 1 -10.499 4.834 5.275 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.021 4.798 6.517 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.840 4.913 7.554 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.719 4.648 6.720 1.00 0.00 N ATOM 0 H1 ARG A 1 -13.712 3.953 0.290 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.530 2.934 -0.378 1.00 0.00 H new ATOM 0 H3 ARG A 1 -13.515 2.376 0.887 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.499 4.552 1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -13.802 4.393 2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -12.837 3.276 3.433 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.177 5.531 3.010 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -12.763 6.180 3.376 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -12.334 5.806 5.553 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -12.456 4.089 5.222 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.838 4.743 4.503 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.842 5.030 7.402 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.468 4.885 8.503 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.086 4.560 5.925 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.351 4.620 7.671 1.00 0.00 H new ATOM 27 N VAL A 2 -11.452 1.554 2.453 1.00 0.00 N ATOM 28 CA VAL A 2 -10.567 0.459 2.828 1.00 0.00 C ATOM 29 C VAL A 2 -10.001 -0.236 1.593 1.00 0.00 C ATOM 30 O VAL A 2 -10.716 -0.472 0.620 1.00 0.00 O ATOM 31 CB VAL A 2 -11.296 -0.580 3.699 1.00 0.00 C ATOM 32 CG1 VAL A 2 -11.543 -0.028 5.095 1.00 0.00 C ATOM 33 CG2 VAL A 2 -12.602 -1.001 3.044 1.00 0.00 C ATOM 0 H VAL A 2 -12.428 1.417 2.715 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.751 0.895 3.404 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.661 -1.462 3.791 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.059 -0.776 5.696 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.590 0.219 5.563 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.157 0.870 5.028 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.104 -1.736 3.673 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.245 -0.129 2.920 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.395 -1.440 2.068 1.00 0.00 H new ATOM 43 N CYS A 3 -8.712 -0.560 1.640 1.00 0.00 N ATOM 44 CA CYS A 3 -8.053 -1.228 0.525 1.00 0.00 C ATOM 45 C CYS A 3 -7.932 -2.730 0.786 1.00 0.00 C ATOM 46 O CYS A 3 -7.477 -3.143 1.853 1.00 0.00 O ATOM 47 CB CYS A 3 -6.669 -0.622 0.282 1.00 0.00 C ATOM 48 SG CYS A 3 -5.462 -0.950 1.607 1.00 0.00 S ATOM 0 H CYS A 3 -8.105 -0.371 2.437 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.663 -1.081 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.275 -1.011 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.774 0.456 0.161 1.00 0.00 H new ATOM 53 N PRO A 4 -8.341 -3.569 -0.184 1.00 0.00 N ATOM 54 CA PRO A 4 -8.280 -5.028 -0.053 1.00 0.00 C ATOM 55 C PRO A 4 -6.990 -5.512 0.604 1.00 0.00 C ATOM 56 O PRO A 4 -5.937 -4.894 0.457 1.00 0.00 O ATOM 57 CB PRO A 4 -8.346 -5.498 -1.503 1.00 0.00 C ATOM 58 CG PRO A 4 -9.185 -4.474 -2.184 1.00 0.00 C ATOM 59 CD PRO A 4 -8.901 -3.164 -1.491 1.00 0.00 C ATOM 0 HA PRO A 4 -9.075 -5.415 0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.352 -5.558 -1.947 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.790 -6.491 -1.580 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.940 -4.414 -3.244 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.242 -4.729 -2.115 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -8.195 -2.557 -2.058 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.807 -2.570 -1.371 1.00 0.00 H new ATOM 67 N ARG A 5 -7.083 -6.626 1.325 1.00 0.00 N ATOM 68 CA ARG A 5 -5.923 -7.194 1.999 1.00 0.00 C ATOM 69 C ARG A 5 -4.986 -7.850 0.992 1.00 0.00 C ATOM 70 O ARG A 5 -4.988 -9.070 0.830 1.00 0.00 O ATOM 71 CB ARG A 5 -6.366 -8.220 3.043 1.00 0.00 C ATOM 72 CG ARG A 5 -6.823 -7.600 4.353 1.00 0.00 C ATOM 73 CD ARG A 5 -5.732 -6.741 4.973 1.00 0.00 C ATOM 74 NE ARG A 5 -6.003 -5.314 4.815 1.00 0.00 N ATOM 75 CZ ARG A 5 -6.956 -4.662 5.476 1.00 0.00 C ATOM 76 NH1 ARG A 5 -7.731 -5.304 6.342 1.00 0.00 N ATOM 77 NH2 ARG A 5 -7.136 -3.365 5.271 1.00 0.00 N ATOM 0 H ARG A 5 -7.948 -7.151 1.456 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.388 -6.387 2.499 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.179 -8.817 2.631 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.540 -8.902 3.243 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.711 -6.993 4.179 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.107 -8.388 5.050 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.643 -6.978 6.033 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.775 -6.982 4.511 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.427 -4.786 4.159 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.597 -6.302 6.503 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.460 -4.799 6.846 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.544 -2.867 4.606 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.867 -2.865 5.778 1.00 0.00 H new ATOM 91 N ILE A 6 -4.187 -7.032 0.320 1.00 0.00 N ATOM 92 CA ILE A 6 -3.244 -7.530 -0.672 1.00 0.00 C ATOM 93 C ILE A 6 -1.894 -6.837 -0.543 1.00 0.00 C ATOM 94 O ILE A 6 -1.744 -5.672 -0.911 1.00 0.00 O ATOM 95 CB ILE A 6 -3.778 -7.330 -2.103 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.213 -7.845 -2.210 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.878 -8.035 -3.108 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.904 -7.450 -3.497 1.00 0.00 C ATOM 0 H ILE A 6 -4.173 -6.020 0.444 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.120 -8.597 -0.484 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.777 -6.264 -2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.207 -8.932 -2.129 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.790 -7.466 -1.366 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.269 -7.884 -4.114 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.870 -7.624 -3.045 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.850 -9.102 -2.886 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.918 -7.850 -3.503 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.942 -6.363 -3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.350 -7.852 -4.345 1.00 0.00 H new ATOM 110 N LEU A 7 -0.911 -7.562 -0.017 1.00 0.00 N ATOM 111 CA LEU A 7 0.432 -7.020 0.162 1.00 0.00 C ATOM 112 C LEU A 7 0.972 -6.459 -1.151 1.00 0.00 C ATOM 113 O LEU A 7 0.771 -7.043 -2.214 1.00 0.00 O ATOM 114 CB LEU A 7 1.372 -8.102 0.693 1.00 0.00 C ATOM 115 CG LEU A 7 0.987 -8.679 2.057 1.00 0.00 C ATOM 116 CD1 LEU A 7 1.855 -9.884 2.391 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.106 -7.614 3.139 1.00 0.00 C ATOM 0 H LEU A 7 -1.020 -8.528 0.293 1.00 0.00 H new ATOM 0 HA LEU A 7 0.377 -6.208 0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.411 -8.916 -0.031 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.378 -7.687 0.761 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.051 -9.008 2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.567 -10.281 3.364 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.718 -10.653 1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.902 -9.582 2.418 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.828 -8.042 4.102 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.134 -7.254 3.184 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.441 -6.783 2.906 1.00 0.00 H new ATOM 129 N LEU A 8 1.659 -5.324 -1.068 1.00 0.00 N ATOM 130 CA LEU A 8 2.225 -4.692 -2.253 1.00 0.00 C ATOM 131 C LEU A 8 3.356 -3.746 -1.873 1.00 0.00 C ATOM 132 O LEU A 8 3.177 -2.853 -1.045 1.00 0.00 O ATOM 133 CB LEU A 8 1.141 -3.931 -3.019 1.00 0.00 C ATOM 134 CG LEU A 8 1.381 -3.806 -4.524 1.00 0.00 C ATOM 135 CD1 LEU A 8 0.060 -3.816 -5.278 1.00 0.00 C ATOM 136 CD2 LEU A 8 2.165 -2.539 -4.835 1.00 0.00 C ATOM 0 H LEU A 8 1.836 -4.825 -0.196 1.00 0.00 H new ATOM 0 HA LEU A 8 2.629 -5.475 -2.895 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.185 -4.430 -2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.053 -2.930 -2.596 1.00 0.00 H new ATOM 0 HG LEU A 8 1.969 -4.663 -4.851 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.251 -3.726 -6.347 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.465 -4.751 -5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.554 -2.978 -4.947 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.327 -2.466 -5.910 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.603 -1.670 -4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.128 -2.572 -4.325 1.00 0.00 H new ATOM 148 N GLU A 9 4.521 -3.949 -2.480 1.00 0.00 N ATOM 149 CA GLU A 9 5.687 -3.120 -2.202 1.00 0.00 C ATOM 150 C GLU A 9 5.875 -2.057 -3.277 1.00 0.00 C ATOM 151 O GLU A 9 5.825 -2.351 -4.472 1.00 0.00 O ATOM 152 CB GLU A 9 6.942 -3.989 -2.106 1.00 0.00 C ATOM 153 CG GLU A 9 7.137 -4.907 -3.301 1.00 0.00 C ATOM 154 CD GLU A 9 6.669 -6.323 -3.031 1.00 0.00 C ATOM 155 OE1 GLU A 9 7.247 -6.979 -2.140 1.00 0.00 O ATOM 156 OE2 GLU A 9 5.725 -6.775 -3.712 1.00 0.00 O ATOM 0 H GLU A 9 4.682 -4.683 -3.170 1.00 0.00 H new ATOM 0 HA GLU A 9 5.522 -2.618 -1.249 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.815 -3.343 -2.008 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.888 -4.592 -1.200 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.593 -4.505 -4.156 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.192 -4.923 -3.574 1.00 0.00 H new ATOM 163 N CYS A 10 6.085 -0.818 -2.843 1.00 0.00 N ATOM 164 CA CYS A 10 6.274 0.293 -3.769 1.00 0.00 C ATOM 165 C CYS A 10 7.105 1.401 -3.128 1.00 0.00 C ATOM 166 O CYS A 10 7.241 1.461 -1.906 1.00 0.00 O ATOM 167 CB CYS A 10 4.918 0.851 -4.222 1.00 0.00 C ATOM 168 SG CYS A 10 3.474 0.026 -3.471 1.00 0.00 S ATOM 0 H CYS A 10 6.129 -0.558 -1.858 1.00 0.00 H new ATOM 0 HA CYS A 10 6.811 -0.083 -4.640 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.878 1.914 -3.984 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.847 0.765 -5.306 1.00 0.00 H new ATOM 173 N LYS A 11 7.659 2.277 -3.961 1.00 0.00 N ATOM 174 CA LYS A 11 8.475 3.385 -3.477 1.00 0.00 C ATOM 175 C LYS A 11 7.596 4.564 -3.074 1.00 0.00 C ATOM 176 O LYS A 11 7.605 4.993 -1.919 1.00 0.00 O ATOM 177 CB LYS A 11 9.477 3.818 -4.550 1.00 0.00 C ATOM 178 CG LYS A 11 10.895 3.983 -4.027 1.00 0.00 C ATOM 179 CD LYS A 11 11.884 3.127 -4.803 1.00 0.00 C ATOM 180 CE LYS A 11 12.960 2.556 -3.894 1.00 0.00 C ATOM 181 NZ LYS A 11 13.610 1.355 -4.488 1.00 0.00 N ATOM 0 H LYS A 11 7.557 2.241 -4.975 1.00 0.00 H new ATOM 0 HA LYS A 11 9.025 3.046 -2.599 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.478 3.081 -5.353 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.147 4.762 -4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.188 5.031 -4.095 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.928 3.711 -2.972 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.353 2.313 -5.296 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.348 3.726 -5.587 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.714 3.319 -3.701 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.520 2.292 -2.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.337 0.996 -3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.895 0.617 -4.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.052 1.612 -5.394 1.00 0.00 H new ATOM 195 N LYS A 12 6.834 5.080 -4.031 1.00 0.00 N ATOM 196 CA LYS A 12 5.942 6.206 -3.777 1.00 0.00 C ATOM 197 C LYS A 12 4.593 5.717 -3.263 1.00 0.00 C ATOM 198 O LYS A 12 4.018 4.774 -3.806 1.00 0.00 O ATOM 199 CB LYS A 12 5.749 7.029 -5.052 1.00 0.00 C ATOM 200 CG LYS A 12 4.849 8.240 -4.864 1.00 0.00 C ATOM 201 CD LYS A 12 5.593 9.539 -5.131 1.00 0.00 C ATOM 202 CE LYS A 12 6.459 9.940 -3.947 1.00 0.00 C ATOM 203 NZ LYS A 12 7.771 10.494 -4.381 1.00 0.00 N ATOM 0 H LYS A 12 6.816 4.736 -4.991 1.00 0.00 H new ATOM 0 HA LYS A 12 6.397 6.837 -3.014 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.723 7.363 -5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.326 6.389 -5.827 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.994 8.166 -5.535 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.456 8.248 -3.847 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.217 9.426 -6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.877 10.332 -5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.932 10.682 -3.347 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.625 9.073 -3.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.331 10.755 -3.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.285 9.778 -4.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.614 11.337 -4.970 1.00 0.00 H new ATOM 217 N ASP A 13 4.094 6.355 -2.209 1.00 0.00 N ATOM 218 CA ASP A 13 2.814 5.970 -1.623 1.00 0.00 C ATOM 219 C ASP A 13 1.701 6.002 -2.660 1.00 0.00 C ATOM 220 O ASP A 13 0.786 5.179 -2.622 1.00 0.00 O ATOM 221 CB ASP A 13 2.463 6.875 -0.440 1.00 0.00 C ATOM 222 CG ASP A 13 3.588 6.973 0.570 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.741 7.213 0.154 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.317 6.810 1.779 1.00 0.00 O ATOM 0 H ASP A 13 4.554 7.138 -1.744 1.00 0.00 H new ATOM 0 HA ASP A 13 2.912 4.947 -1.261 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.222 7.872 -0.809 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.569 6.493 0.053 1.00 0.00 H new ATOM 229 N SER A 14 1.791 6.950 -3.584 1.00 0.00 N ATOM 230 CA SER A 14 0.798 7.089 -4.641 1.00 0.00 C ATOM 231 C SER A 14 0.632 5.778 -5.407 1.00 0.00 C ATOM 232 O SER A 14 -0.462 5.449 -5.867 1.00 0.00 O ATOM 233 CB SER A 14 1.198 8.212 -5.601 1.00 0.00 C ATOM 234 OG SER A 14 0.154 9.161 -5.737 1.00 0.00 O ATOM 0 H SER A 14 2.545 7.636 -3.623 1.00 0.00 H new ATOM 0 HA SER A 14 -0.157 7.341 -4.180 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.097 8.706 -5.234 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.441 7.792 -6.577 1.00 0.00 H new ATOM 0 HG SER A 14 0.434 9.869 -6.354 1.00 0.00 H new ATOM 239 N ASP A 15 1.730 5.038 -5.546 1.00 0.00 N ATOM 240 CA ASP A 15 1.716 3.766 -6.263 1.00 0.00 C ATOM 241 C ASP A 15 0.592 2.858 -5.773 1.00 0.00 C ATOM 242 O ASP A 15 0.015 2.098 -6.551 1.00 0.00 O ATOM 243 CB ASP A 15 3.063 3.057 -6.109 1.00 0.00 C ATOM 244 CG ASP A 15 3.530 2.415 -7.401 1.00 0.00 C ATOM 245 OD1 ASP A 15 3.625 3.131 -8.420 1.00 0.00 O ATOM 246 OD2 ASP A 15 3.799 1.196 -7.394 1.00 0.00 O ATOM 0 H ASP A 15 2.642 5.298 -5.171 1.00 0.00 H new ATOM 0 HA ASP A 15 1.539 3.982 -7.317 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.811 3.774 -5.772 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.982 2.293 -5.336 1.00 0.00 H new ATOM 251 N CYS A 16 0.293 2.926 -4.478 1.00 0.00 N ATOM 252 CA CYS A 16 -0.754 2.091 -3.893 1.00 0.00 C ATOM 253 C CYS A 16 -2.046 2.193 -4.694 1.00 0.00 C ATOM 254 O CYS A 16 -2.146 2.975 -5.640 1.00 0.00 O ATOM 255 CB CYS A 16 -1.003 2.474 -2.429 1.00 0.00 C ATOM 256 SG CYS A 16 -1.520 1.083 -1.364 1.00 0.00 S ATOM 0 H CYS A 16 0.758 3.547 -3.816 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.412 1.057 -3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.092 2.910 -2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.770 3.248 -2.394 1.00 0.00 H new ATOM 261 N LEU A 17 -3.026 1.389 -4.313 1.00 0.00 N ATOM 262 CA LEU A 17 -4.314 1.374 -4.997 1.00 0.00 C ATOM 263 C LEU A 17 -5.443 1.764 -4.051 1.00 0.00 C ATOM 264 O LEU A 17 -5.249 1.851 -2.839 1.00 0.00 O ATOM 265 CB LEU A 17 -4.584 -0.012 -5.585 1.00 0.00 C ATOM 266 CG LEU A 17 -4.634 -1.151 -4.564 1.00 0.00 C ATOM 267 CD1 LEU A 17 -6.060 -1.380 -4.090 1.00 0.00 C ATOM 268 CD2 LEU A 17 -4.056 -2.426 -5.159 1.00 0.00 C ATOM 0 H LEU A 17 -2.956 0.736 -3.532 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.275 2.106 -5.804 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.532 0.016 -6.122 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.809 -0.236 -6.318 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.028 -0.869 -3.703 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.076 -2.193 -3.365 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.439 -0.471 -3.624 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.689 -1.641 -4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.100 -3.225 -4.419 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.635 -2.713 -6.037 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.019 -2.255 -5.448 1.00 0.00 H new ATOM 280 N ALA A 18 -6.624 2.001 -4.616 1.00 0.00 N ATOM 281 CA ALA A 18 -7.785 2.384 -3.823 1.00 0.00 C ATOM 282 C ALA A 18 -7.457 3.590 -2.935 1.00 0.00 C ATOM 283 O ALA A 18 -7.009 4.623 -3.433 1.00 0.00 O ATOM 284 CB ALA A 18 -8.270 1.197 -3.002 1.00 0.00 C ATOM 0 H ALA A 18 -6.801 1.934 -5.618 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.592 2.682 -4.492 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.138 1.493 -2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.546 0.381 -3.670 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.474 0.866 -2.335 1.00 0.00 H new ATOM 290 N GLU A 19 -7.671 3.461 -1.627 1.00 0.00 N ATOM 291 CA GLU A 19 -7.384 4.549 -0.702 1.00 0.00 C ATOM 292 C GLU A 19 -6.361 4.114 0.344 1.00 0.00 C ATOM 293 O GLU A 19 -6.598 4.233 1.546 1.00 0.00 O ATOM 294 CB GLU A 19 -8.671 5.022 -0.021 1.00 0.00 C ATOM 295 CG GLU A 19 -8.788 6.535 0.077 1.00 0.00 C ATOM 296 CD GLU A 19 -8.650 7.040 1.499 1.00 0.00 C ATOM 297 OE1 GLU A 19 -9.104 6.336 2.427 1.00 0.00 O ATOM 298 OE2 GLU A 19 -8.090 8.140 1.687 1.00 0.00 O ATOM 0 H GLU A 19 -8.040 2.618 -1.188 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.962 5.378 -1.270 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.527 4.635 -0.573 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.719 4.597 0.981 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.020 6.996 -0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.752 6.848 -0.324 1.00 0.00 H new ATOM 305 N CYS A 20 -5.217 3.616 -0.121 1.00 0.00 N ATOM 306 CA CYS A 20 -4.162 3.173 0.776 1.00 0.00 C ATOM 307 C CYS A 20 -2.828 3.752 0.332 1.00 0.00 C ATOM 308 O CYS A 20 -2.738 4.378 -0.724 1.00 0.00 O ATOM 309 CB CYS A 20 -4.094 1.645 0.811 1.00 0.00 C ATOM 310 SG CYS A 20 -4.930 0.901 2.251 1.00 0.00 S ATOM 0 H CYS A 20 -5.001 3.511 -1.112 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.385 3.529 1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.542 1.250 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.048 1.338 0.811 1.00 0.00 H new ATOM 315 N VAL A 21 -1.797 3.552 1.139 1.00 0.00 N ATOM 316 CA VAL A 21 -0.481 4.072 0.809 1.00 0.00 C ATOM 317 C VAL A 21 0.550 2.957 0.681 1.00 0.00 C ATOM 318 O VAL A 21 0.363 1.851 1.187 1.00 0.00 O ATOM 319 CB VAL A 21 0.003 5.097 1.856 1.00 0.00 C ATOM 320 CG1 VAL A 21 -0.991 6.242 1.977 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.223 4.431 3.207 1.00 0.00 C ATOM 0 H VAL A 21 -1.846 3.038 2.019 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.580 4.571 -0.155 1.00 0.00 H new ATOM 0 HB VAL A 21 0.958 5.502 1.521 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.635 6.956 2.719 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.091 6.740 1.013 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.961 5.851 2.286 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.564 5.174 3.928 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.713 3.992 3.553 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.976 3.649 3.109 1.00 0.00 H new ATOM 331 N CYS A 22 1.640 3.276 0.001 1.00 0.00 N ATOM 332 CA CYS A 22 2.734 2.334 -0.215 1.00 0.00 C ATOM 333 C CYS A 22 3.855 2.599 0.785 1.00 0.00 C ATOM 334 O CYS A 22 4.246 3.746 1.004 1.00 0.00 O ATOM 335 CB CYS A 22 3.266 2.458 -1.649 1.00 0.00 C ATOM 336 SG CYS A 22 2.281 1.561 -2.889 1.00 0.00 S ATOM 0 H CYS A 22 1.794 4.193 -0.417 1.00 0.00 H new ATOM 0 HA CYS A 22 2.360 1.321 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.300 3.513 -1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.291 2.088 -1.678 1.00 0.00 H new ATOM 341 N LEU A 23 4.359 1.536 1.402 1.00 0.00 N ATOM 342 CA LEU A 23 5.421 1.662 2.393 1.00 0.00 C ATOM 343 C LEU A 23 6.785 1.339 1.790 1.00 0.00 C ATOM 344 O LEU A 23 6.907 0.468 0.929 1.00 0.00 O ATOM 345 CB LEU A 23 5.142 0.741 3.580 1.00 0.00 C ATOM 346 CG LEU A 23 3.692 0.740 4.070 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.332 -0.609 4.679 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.473 1.858 5.078 1.00 0.00 C ATOM 0 H LEU A 23 4.050 0.579 1.234 1.00 0.00 H new ATOM 0 HA LEU A 23 5.441 2.697 2.735 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.417 -0.277 3.304 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.789 1.033 4.407 1.00 0.00 H new ATOM 0 HG LEU A 23 3.039 0.913 3.215 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.297 -0.589 5.021 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.451 -1.390 3.928 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.990 -0.814 5.524 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.437 1.844 5.417 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.136 1.714 5.931 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.689 2.818 4.609 1.00 0.00 H new ATOM 360 N GLU A 24 7.806 2.057 2.253 1.00 0.00 N ATOM 361 CA GLU A 24 9.169 1.866 1.767 1.00 0.00 C ATOM 362 C GLU A 24 9.611 0.413 1.903 1.00 0.00 C ATOM 363 O GLU A 24 10.168 -0.163 0.967 1.00 0.00 O ATOM 364 CB GLU A 24 10.134 2.776 2.530 1.00 0.00 C ATOM 365 CG GLU A 24 9.987 2.691 4.041 1.00 0.00 C ATOM 366 CD GLU A 24 10.086 4.047 4.714 1.00 0.00 C ATOM 367 OE1 GLU A 24 9.045 4.727 4.833 1.00 0.00 O ATOM 368 OE2 GLU A 24 11.204 4.428 5.120 1.00 0.00 O ATOM 0 H GLU A 24 7.713 2.779 2.967 1.00 0.00 H new ATOM 0 HA GLU A 24 9.184 2.127 0.709 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.157 2.516 2.258 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.973 3.807 2.215 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.026 2.238 4.284 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.759 2.034 4.441 1.00 0.00 H new ATOM 375 N HIS A 25 9.365 -0.180 3.069 1.00 0.00 N ATOM 376 CA HIS A 25 9.748 -1.571 3.306 1.00 0.00 C ATOM 377 C HIS A 25 9.181 -2.474 2.218 1.00 0.00 C ATOM 378 O HIS A 25 9.746 -3.524 1.909 1.00 0.00 O ATOM 379 CB HIS A 25 9.293 -2.063 4.690 1.00 0.00 C ATOM 380 CG HIS A 25 8.129 -1.317 5.273 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.265 -0.130 5.960 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.806 -1.607 5.285 1.00 0.00 C ATOM 383 CE1 HIS A 25 7.078 0.277 6.372 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.175 -0.601 5.975 1.00 0.00 N ATOM 0 H HIS A 25 8.907 0.275 3.858 1.00 0.00 H new ATOM 0 HA HIS A 25 10.837 -1.616 3.278 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.030 -3.118 4.616 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.134 -1.992 5.380 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.145 0.358 6.125 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.335 -2.469 4.836 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.880 1.175 6.938 1.00 0.00 H new ATOM 393 N GLY A 26 8.069 -2.050 1.628 1.00 0.00 N ATOM 394 CA GLY A 26 7.455 -2.821 0.569 1.00 0.00 C ATOM 395 C GLY A 26 6.116 -3.411 0.963 1.00 0.00 C ATOM 396 O GLY A 26 5.971 -4.630 1.042 1.00 0.00 O ATOM 0 H GLY A 26 7.583 -1.185 1.866 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.322 -2.184 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.129 -3.627 0.277 1.00 0.00 H new ATOM 400 N TYR A 27 5.132 -2.547 1.197 1.00 0.00 N ATOM 401 CA TYR A 27 3.795 -2.997 1.575 1.00 0.00 C ATOM 402 C TYR A 27 2.776 -1.867 1.446 1.00 0.00 C ATOM 403 O TYR A 27 3.087 -0.704 1.702 1.00 0.00 O ATOM 404 CB TYR A 27 3.795 -3.529 3.008 1.00 0.00 C ATOM 405 CG TYR A 27 4.336 -4.936 3.139 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.703 -6.005 2.517 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.481 -5.194 3.883 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.196 -7.291 2.633 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.979 -6.477 4.004 1.00 0.00 C ATOM 410 CZ TYR A 27 5.333 -7.522 3.377 1.00 0.00 C ATOM 411 OH TYR A 27 5.827 -8.800 3.495 1.00 0.00 O ATOM 0 H TYR A 27 5.234 -1.534 1.132 1.00 0.00 H new ATOM 0 HA TYR A 27 3.511 -3.799 0.894 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.389 -2.862 3.633 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.776 -3.504 3.394 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.812 -5.828 1.934 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.990 -4.378 4.375 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.693 -8.111 2.143 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.870 -6.661 4.587 1.00 0.00 H new ATOM 0 HH TYR A 27 6.633 -8.789 4.052 1.00 0.00 H new ATOM 421 N CYS A 28 1.556 -2.222 1.051 1.00 0.00 N ATOM 422 CA CYS A 28 0.484 -1.242 0.893 1.00 0.00 C ATOM 423 C CYS A 28 -0.429 -1.245 2.115 1.00 0.00 C ATOM 424 O CYS A 28 -1.150 -2.212 2.361 1.00 0.00 O ATOM 425 CB CYS A 28 -0.340 -1.548 -0.363 1.00 0.00 C ATOM 426 SG CYS A 28 -0.118 -0.346 -1.716 1.00 0.00 S ATOM 0 H CYS A 28 1.285 -3.181 0.834 1.00 0.00 H new ATOM 0 HA CYS A 28 0.938 -0.256 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.072 -2.540 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.395 -1.582 -0.092 1.00 0.00 H new ATOM 431 N GLY A 29 -0.391 -0.159 2.879 1.00 0.00 N ATOM 432 CA GLY A 29 -1.218 -0.058 4.068 1.00 0.00 C ATOM 433 C GLY A 29 -1.976 1.252 4.139 1.00 0.00 C ATOM 434 O GLY A 29 -2.868 1.376 5.004 1.00 0.00 O ATOM 435 OXT GLY A 29 -1.676 2.156 3.331 1.00 0.00 O ATOM 0 H GLY A 29 0.198 0.654 2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.927 -0.886 4.085 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.590 -0.159 4.953 1.00 0.00 H new TER 439 GLY A 29