USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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+ 165:sc= -0.0953 (180deg=-0.707) USER MOD Single : A 8 MET CE :methyl -166:sc= -0.069 (180deg=-0.404) 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= -0.0549 USER MOD Single : A 25 HIS : no HD1:sc= -0.566 K(o=-0.57,f=-1.5!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.239 8.022 -9.808 1.00 0.00 N ATOM 2 CA ARG A 1 4.003 6.643 -9.306 1.00 0.00 C ATOM 3 C ARG A 1 5.245 6.150 -8.558 1.00 0.00 C ATOM 4 O ARG A 1 5.498 4.960 -8.449 1.00 0.00 O ATOM 5 CB ARG A 1 3.653 5.683 -10.457 1.00 0.00 C ATOM 6 CG ARG A 1 4.770 5.647 -11.507 1.00 0.00 C ATOM 7 CD ARG A 1 4.335 4.764 -12.684 1.00 0.00 C ATOM 8 NE ARG A 1 3.937 3.426 -12.167 1.00 0.00 N ATOM 9 CZ ARG A 1 3.535 2.509 -13.003 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.377 2.038 -13.883 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.297 2.104 -12.943 1.00 0.00 N ATOM 0 H1 ARG A 1 3.518 8.261 -10.519 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.181 8.694 -9.017 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.183 8.077 -10.240 1.00 0.00 H new ATOM 0 HA ARG A 1 3.154 6.663 -8.623 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.490 4.681 -10.061 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.720 5.997 -10.925 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.988 6.656 -11.856 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.687 5.257 -11.065 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.501 5.226 -13.213 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.150 4.663 -13.400 1.00 0.00 H new ATOM 0 HE ARG A 1 3.978 3.228 -11.167 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.335 2.387 -13.910 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.077 1.321 -14.543 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.663 2.503 -12.251 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.963 1.388 -13.588 1.00 0.00 H new ATOM 27 N VAL A 2 6.005 7.084 -8.026 1.00 0.00 N ATOM 28 CA VAL A 2 7.231 6.666 -7.282 1.00 0.00 C ATOM 29 C VAL A 2 6.759 5.873 -6.046 1.00 0.00 C ATOM 30 O VAL A 2 6.093 6.412 -5.173 1.00 0.00 O ATOM 31 CB VAL A 2 8.123 7.898 -6.931 1.00 0.00 C ATOM 32 CG1 VAL A 2 7.638 8.697 -5.711 1.00 0.00 C ATOM 33 CG2 VAL A 2 9.556 7.422 -6.652 1.00 0.00 C ATOM 0 H VAL A 2 5.833 8.088 -8.074 1.00 0.00 H new ATOM 0 HA VAL A 2 7.871 6.027 -7.890 1.00 0.00 H new ATOM 0 HB VAL A 2 8.070 8.563 -7.793 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.312 9.536 -5.534 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.632 9.073 -5.899 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.626 8.050 -4.834 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.183 8.279 -6.406 1.00 0.00 H new ATOM 0 HG22 VAL A 2 9.551 6.724 -5.815 1.00 0.00 H new ATOM 0 HG23 VAL A 2 9.953 6.924 -7.537 1.00 0.00 H new ATOM 43 N CYS A 3 6.949 4.557 -6.088 1.00 0.00 N ATOM 44 CA CYS A 3 6.551 3.647 -4.955 1.00 0.00 C ATOM 45 C CYS A 3 7.557 2.493 -4.779 1.00 0.00 C ATOM 46 O CYS A 3 7.395 1.455 -5.386 1.00 0.00 O ATOM 47 CB CYS A 3 5.199 2.944 -5.223 1.00 0.00 C ATOM 48 SG CYS A 3 4.634 1.778 -3.955 1.00 0.00 S ATOM 0 H CYS A 3 7.373 4.074 -6.880 1.00 0.00 H new ATOM 0 HA CYS A 3 6.504 4.294 -4.079 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.434 3.710 -5.348 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.273 2.410 -6.170 1.00 0.00 H new ATOM 53 N PRO A 4 8.607 2.663 -4.008 1.00 0.00 N ATOM 54 CA PRO A 4 9.571 1.545 -3.822 1.00 0.00 C ATOM 55 C PRO A 4 8.844 0.272 -3.350 1.00 0.00 C ATOM 56 O PRO A 4 7.764 0.352 -2.800 1.00 0.00 O ATOM 57 CB PRO A 4 10.553 2.109 -2.770 1.00 0.00 C ATOM 58 CG PRO A 4 10.436 3.648 -2.870 1.00 0.00 C ATOM 59 CD PRO A 4 8.996 3.931 -3.340 1.00 0.00 C ATOM 0 HA PRO A 4 10.084 1.239 -4.734 1.00 0.00 H new ATOM 0 HB2 PRO A 4 10.297 1.761 -1.769 1.00 0.00 H new ATOM 0 HB3 PRO A 4 11.573 1.780 -2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.632 4.118 -1.906 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.163 4.050 -3.575 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.337 4.165 -2.504 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.954 4.778 -4.025 1.00 0.00 H new ATOM 67 N ARG A 5 9.404 -0.890 -3.611 1.00 0.00 N ATOM 68 CA ARG A 5 8.708 -2.165 -3.158 1.00 0.00 C ATOM 69 C ARG A 5 8.875 -2.338 -1.633 1.00 0.00 C ATOM 70 O ARG A 5 9.986 -2.434 -1.164 1.00 0.00 O ATOM 71 CB ARG A 5 9.217 -3.467 -3.860 1.00 0.00 C ATOM 72 CG ARG A 5 8.423 -4.712 -3.415 1.00 0.00 C ATOM 73 CD ARG A 5 6.918 -4.587 -3.714 1.00 0.00 C ATOM 74 NE ARG A 5 6.319 -5.958 -3.760 1.00 0.00 N ATOM 75 CZ ARG A 5 6.509 -6.733 -4.797 1.00 0.00 C ATOM 76 NH1 ARG A 5 6.315 -6.250 -5.994 1.00 0.00 N ATOM 77 NH2 ARG A 5 6.864 -7.971 -4.592 1.00 0.00 N ATOM 0 H ARG A 5 10.288 -1.021 -4.103 1.00 0.00 H new ATOM 0 HA ARG A 5 7.663 -2.040 -3.441 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.135 -3.352 -4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.274 -3.611 -3.634 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.819 -5.592 -3.921 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.566 -4.868 -2.346 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.429 -3.987 -2.946 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.763 -4.076 -4.664 1.00 0.00 H new ATOM 0 HE ARG A 5 5.758 -6.291 -2.976 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.019 -5.281 -6.111 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.459 -6.842 -6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.987 -8.315 -3.640 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.018 -8.595 -5.384 1.00 0.00 H new ATOM 91 N ILE A 6 7.782 -2.354 -0.889 1.00 0.00 N ATOM 92 CA ILE A 6 7.820 -2.518 0.600 1.00 0.00 C ATOM 93 C ILE A 6 6.654 -3.455 0.948 1.00 0.00 C ATOM 94 O ILE A 6 5.511 -3.042 0.980 1.00 0.00 O ATOM 95 CB ILE A 6 7.613 -1.114 1.231 1.00 0.00 C ATOM 96 CG1 ILE A 6 8.577 -0.075 0.626 1.00 0.00 C ATOM 97 CG2 ILE A 6 7.817 -1.146 2.765 1.00 0.00 C ATOM 98 CD1 ILE A 6 8.382 1.318 1.267 1.00 0.00 C ATOM 0 H ILE A 6 6.841 -2.257 -1.271 1.00 0.00 H new ATOM 0 HA ILE A 6 8.759 -2.931 0.969 1.00 0.00 H new ATOM 0 HB ILE A 6 6.586 -0.825 1.009 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.606 -0.403 0.772 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.413 -0.008 -0.450 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.664 -0.147 3.173 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.100 -1.834 3.213 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.830 -1.479 2.990 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.078 2.026 0.817 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.360 1.656 1.098 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.571 1.255 2.339 1.00 0.00 H new ATOM 110 N LEU A 7 6.969 -4.704 1.217 1.00 0.00 N ATOM 111 CA LEU A 7 5.883 -5.697 1.557 1.00 0.00 C ATOM 112 C LEU A 7 5.337 -5.310 2.953 1.00 0.00 C ATOM 113 O LEU A 7 6.128 -5.142 3.857 1.00 0.00 O ATOM 114 CB LEU A 7 6.465 -7.148 1.537 1.00 0.00 C ATOM 115 CG LEU A 7 6.227 -7.964 0.230 1.00 0.00 C ATOM 116 CD1 LEU A 7 4.759 -8.387 0.065 1.00 0.00 C ATOM 117 CD2 LEU A 7 6.687 -7.263 -1.059 1.00 0.00 C ATOM 0 H LEU A 7 7.917 -5.079 1.217 1.00 0.00 H new ATOM 0 HA LEU A 7 5.072 -5.674 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.539 -7.089 1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.034 -7.702 2.371 1.00 0.00 H new ATOM 0 HG LEU A 7 6.856 -8.844 0.364 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.645 -8.952 -0.860 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.463 -9.009 0.909 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.127 -7.500 0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.482 -7.905 -1.916 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.149 -6.322 -1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.757 -7.064 -1.003 1.00 0.00 H new ATOM 129 N MET A 8 4.031 -5.291 3.141 1.00 0.00 N ATOM 130 CA MET A 8 3.445 -4.912 4.468 1.00 0.00 C ATOM 131 C MET A 8 1.904 -4.986 4.371 1.00 0.00 C ATOM 132 O MET A 8 1.372 -4.558 3.368 1.00 0.00 O ATOM 133 CB MET A 8 3.868 -3.467 4.857 1.00 0.00 C ATOM 134 CG MET A 8 3.254 -2.377 3.962 1.00 0.00 C ATOM 135 SD MET A 8 3.876 -0.695 4.194 1.00 0.00 S ATOM 136 CE MET A 8 3.464 -0.520 5.948 1.00 0.00 C ATOM 0 H MET A 8 3.345 -5.524 2.424 1.00 0.00 H new ATOM 0 HA MET A 8 3.810 -5.599 5.231 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.579 -3.280 5.891 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.954 -3.392 4.811 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.415 -2.660 2.922 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.177 -2.368 4.127 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.535 0.529 6.236 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.448 -0.875 6.120 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.160 -1.108 6.546 1.00 0.00 H new ATOM 146 N GLU A 9 1.203 -5.510 5.361 1.00 0.00 N ATOM 147 CA GLU A 9 -0.288 -5.569 5.229 1.00 0.00 C ATOM 148 C GLU A 9 -0.859 -4.144 5.142 1.00 0.00 C ATOM 149 O GLU A 9 -0.190 -3.208 5.526 1.00 0.00 O ATOM 150 CB GLU A 9 -0.895 -6.292 6.459 1.00 0.00 C ATOM 151 CG GLU A 9 -0.205 -7.656 6.699 1.00 0.00 C ATOM 152 CD GLU A 9 1.158 -7.472 7.378 1.00 0.00 C ATOM 153 OE1 GLU A 9 1.154 -6.920 8.465 1.00 0.00 O ATOM 154 OE2 GLU A 9 2.128 -7.894 6.769 1.00 0.00 O ATOM 0 H GLU A 9 1.589 -5.887 6.227 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.543 -6.118 4.323 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.786 -5.665 7.344 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.963 -6.443 6.305 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.842 -8.285 7.320 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.075 -8.174 5.749 1.00 0.00 H new ATOM 161 N CYS A 10 -2.062 -3.972 4.625 1.00 0.00 N ATOM 162 CA CYS A 10 -2.652 -2.592 4.525 1.00 0.00 C ATOM 163 C CYS A 10 -4.186 -2.640 4.613 1.00 0.00 C ATOM 164 O CYS A 10 -4.796 -3.446 3.938 1.00 0.00 O ATOM 165 CB CYS A 10 -2.287 -2.026 3.148 1.00 0.00 C ATOM 166 SG CYS A 10 -2.898 -2.912 1.690 1.00 0.00 S ATOM 0 H CYS A 10 -2.655 -4.723 4.271 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.265 -1.982 5.341 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.655 -1.001 3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.200 -1.978 3.081 1.00 0.00 H new ATOM 171 N LYS A 11 -4.787 -1.806 5.444 1.00 0.00 N ATOM 172 CA LYS A 11 -6.288 -1.777 5.593 1.00 0.00 C ATOM 173 C LYS A 11 -6.861 -0.571 4.828 1.00 0.00 C ATOM 174 O LYS A 11 -8.062 -0.439 4.684 1.00 0.00 O ATOM 175 CB LYS A 11 -6.656 -1.762 7.107 1.00 0.00 C ATOM 176 CG LYS A 11 -6.828 -0.366 7.734 1.00 0.00 C ATOM 177 CD LYS A 11 -7.139 -0.519 9.227 1.00 0.00 C ATOM 178 CE LYS A 11 -7.283 0.872 9.845 1.00 0.00 C ATOM 179 NZ LYS A 11 -7.546 0.771 11.309 1.00 0.00 N ATOM 0 H LYS A 11 -4.293 -1.135 6.033 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.734 -2.672 5.159 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.583 -2.319 7.243 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.880 -2.295 7.657 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.920 0.221 7.598 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.634 0.173 7.236 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.057 -1.090 9.365 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.342 -1.072 9.724 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.374 1.448 9.672 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.098 1.409 9.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.641 1.725 11.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.426 0.239 11.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.755 0.278 11.771 1.00 0.00 H new ATOM 193 N LYS A 12 -5.991 0.286 4.348 1.00 0.00 N ATOM 194 CA LYS A 12 -6.446 1.487 3.582 1.00 0.00 C ATOM 195 C LYS A 12 -5.268 2.115 2.832 1.00 0.00 C ATOM 196 O LYS A 12 -4.129 1.884 3.189 1.00 0.00 O ATOM 197 CB LYS A 12 -7.043 2.527 4.540 1.00 0.00 C ATOM 198 CG LYS A 12 -6.029 2.938 5.616 1.00 0.00 C ATOM 199 CD LYS A 12 -6.707 3.862 6.632 1.00 0.00 C ATOM 200 CE LYS A 12 -5.695 4.235 7.717 1.00 0.00 C ATOM 201 NZ LYS A 12 -6.300 5.199 8.676 1.00 0.00 N ATOM 0 H LYS A 12 -4.980 0.203 4.455 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.205 1.172 2.866 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.356 3.406 3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.935 2.118 5.015 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.637 2.053 6.118 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.181 3.446 5.156 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.076 4.760 6.137 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.570 3.365 7.076 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.372 3.339 8.246 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.807 4.673 7.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.603 5.444 9.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.587 6.060 8.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.134 4.767 9.123 1.00 0.00 H new ATOM 215 N ASP A 13 -5.544 2.866 1.793 1.00 0.00 N ATOM 216 CA ASP A 13 -4.418 3.490 1.036 1.00 0.00 C ATOM 217 C ASP A 13 -3.511 4.335 1.948 1.00 0.00 C ATOM 218 O ASP A 13 -2.304 4.223 1.840 1.00 0.00 O ATOM 219 CB ASP A 13 -4.959 4.293 -0.161 1.00 0.00 C ATOM 220 CG ASP A 13 -5.578 3.337 -1.189 1.00 0.00 C ATOM 221 OD1 ASP A 13 -6.247 2.420 -0.740 1.00 0.00 O ATOM 222 OD2 ASP A 13 -5.344 3.577 -2.362 1.00 0.00 O ATOM 0 H ASP A 13 -6.480 3.070 1.443 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.788 2.693 0.643 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.706 5.011 0.178 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.153 4.865 -0.621 1.00 0.00 H new ATOM 227 N SER A 14 -4.056 5.144 2.831 1.00 0.00 N ATOM 228 CA SER A 14 -3.152 5.949 3.710 1.00 0.00 C ATOM 229 C SER A 14 -2.269 5.054 4.596 1.00 0.00 C ATOM 230 O SER A 14 -1.499 5.562 5.388 1.00 0.00 O ATOM 231 CB SER A 14 -3.997 6.876 4.602 1.00 0.00 C ATOM 232 OG SER A 14 -4.979 6.033 5.184 1.00 0.00 O ATOM 0 H SER A 14 -5.057 5.278 2.977 1.00 0.00 H new ATOM 0 HA SER A 14 -2.496 6.535 3.067 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.384 7.354 5.366 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.457 7.673 4.018 1.00 0.00 H new ATOM 0 HG SER A 14 -5.557 6.562 5.772 1.00 0.00 H new ATOM 238 N ASP A 15 -2.374 3.747 4.465 1.00 0.00 N ATOM 239 CA ASP A 15 -1.536 2.826 5.306 1.00 0.00 C ATOM 240 C ASP A 15 -0.146 2.614 4.704 1.00 0.00 C ATOM 241 O ASP A 15 0.616 1.806 5.198 1.00 0.00 O ATOM 242 CB ASP A 15 -2.242 1.466 5.430 1.00 0.00 C ATOM 243 CG ASP A 15 -1.514 0.592 6.455 1.00 0.00 C ATOM 244 OD1 ASP A 15 -1.808 0.769 7.625 1.00 0.00 O ATOM 245 OD2 ASP A 15 -0.710 -0.211 6.009 1.00 0.00 O ATOM 0 H ASP A 15 -3.004 3.280 3.812 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.414 3.287 6.286 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.279 1.611 5.734 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.261 0.967 4.461 1.00 0.00 H new ATOM 250 N CYS A 16 0.161 3.328 3.644 1.00 0.00 N ATOM 251 CA CYS A 16 1.499 3.198 2.980 1.00 0.00 C ATOM 252 C CYS A 16 2.020 4.586 2.575 1.00 0.00 C ATOM 253 O CYS A 16 1.252 5.516 2.426 1.00 0.00 O ATOM 254 CB CYS A 16 1.334 2.337 1.728 1.00 0.00 C ATOM 255 SG CYS A 16 0.735 0.643 1.942 1.00 0.00 S ATOM 0 H CYS A 16 -0.467 4.003 3.207 1.00 0.00 H new ATOM 0 HA CYS A 16 2.210 2.740 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.648 2.852 1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.300 2.290 1.224 1.00 0.00 H new ATOM 260 N LEU A 17 3.313 4.695 2.362 1.00 0.00 N ATOM 261 CA LEU A 17 3.945 5.995 1.963 1.00 0.00 C ATOM 262 C LEU A 17 4.067 6.104 0.439 1.00 0.00 C ATOM 263 O LEU A 17 3.735 5.200 -0.313 1.00 0.00 O ATOM 264 CB LEU A 17 5.364 6.006 2.600 1.00 0.00 C ATOM 265 CG LEU A 17 5.332 6.404 4.084 1.00 0.00 C ATOM 266 CD1 LEU A 17 4.404 5.481 4.883 1.00 0.00 C ATOM 267 CD2 LEU A 17 6.755 6.313 4.657 1.00 0.00 C ATOM 0 H LEU A 17 3.970 3.920 2.450 1.00 0.00 H new ATOM 0 HA LEU A 17 3.338 6.834 2.302 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.813 5.018 2.500 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.000 6.701 2.053 1.00 0.00 H new ATOM 0 HG LEU A 17 4.954 7.423 4.163 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.401 5.786 5.930 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.392 5.547 4.483 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.758 4.453 4.806 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.742 6.594 5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.122 5.291 4.558 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.412 6.989 4.109 1.00 0.00 H new ATOM 279 N ALA A 18 4.425 7.287 0.019 1.00 0.00 N ATOM 280 CA ALA A 18 4.592 7.527 -1.437 1.00 0.00 C ATOM 281 C ALA A 18 3.277 7.272 -2.189 1.00 0.00 C ATOM 282 O ALA A 18 2.238 7.176 -1.565 1.00 0.00 O ATOM 283 CB ALA A 18 5.776 6.650 -1.894 1.00 0.00 C ATOM 0 H ALA A 18 4.607 8.091 0.619 1.00 0.00 H new ATOM 0 HA ALA A 18 4.825 8.567 -1.663 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.941 6.790 -2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.674 6.937 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.550 5.602 -1.696 1.00 0.00 H new ATOM 289 N GLU A 19 3.297 7.167 -3.498 1.00 0.00 N ATOM 290 CA GLU A 19 2.034 6.930 -4.251 1.00 0.00 C ATOM 291 C GLU A 19 1.662 5.446 -4.175 1.00 0.00 C ATOM 292 O GLU A 19 1.021 4.928 -5.067 1.00 0.00 O ATOM 293 CB GLU A 19 2.334 7.351 -5.707 1.00 0.00 C ATOM 294 CG GLU A 19 1.051 7.652 -6.495 1.00 0.00 C ATOM 295 CD GLU A 19 0.370 8.915 -5.952 1.00 0.00 C ATOM 296 OE1 GLU A 19 0.859 9.984 -6.283 1.00 0.00 O ATOM 297 OE2 GLU A 19 -0.596 8.739 -5.229 1.00 0.00 O ATOM 0 H GLU A 19 4.137 7.236 -4.073 1.00 0.00 H new ATOM 0 HA GLU A 19 1.195 7.494 -3.844 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.973 8.234 -5.705 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.889 6.557 -6.207 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.288 7.785 -7.550 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.368 6.805 -6.426 1.00 0.00 H new ATOM 304 N CYS A 20 2.079 4.777 -3.128 1.00 0.00 N ATOM 305 CA CYS A 20 1.736 3.326 -3.030 1.00 0.00 C ATOM 306 C CYS A 20 0.231 3.186 -2.753 1.00 0.00 C ATOM 307 O CYS A 20 -0.384 4.151 -2.344 1.00 0.00 O ATOM 308 CB CYS A 20 2.625 2.726 -1.930 1.00 0.00 C ATOM 309 SG CYS A 20 4.402 2.859 -2.261 1.00 0.00 S ATOM 0 H CYS A 20 2.627 5.160 -2.357 1.00 0.00 H new ATOM 0 HA CYS A 20 1.927 2.781 -3.955 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.404 3.225 -0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.368 1.674 -1.803 1.00 0.00 H new ATOM 314 N VAL A 21 -0.363 2.018 -2.933 1.00 0.00 N ATOM 315 CA VAL A 21 -1.835 1.868 -2.673 1.00 0.00 C ATOM 316 C VAL A 21 -2.131 0.468 -2.141 1.00 0.00 C ATOM 317 O VAL A 21 -1.302 -0.414 -2.253 1.00 0.00 O ATOM 318 CB VAL A 21 -2.624 2.102 -3.980 1.00 0.00 C ATOM 319 CG1 VAL A 21 -2.433 3.559 -4.424 1.00 0.00 C ATOM 320 CG2 VAL A 21 -2.187 1.161 -5.115 1.00 0.00 C ATOM 0 H VAL A 21 0.109 1.170 -3.247 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.140 2.605 -1.930 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.673 1.890 -3.773 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.987 3.734 -5.347 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.803 4.228 -3.647 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.374 3.752 -4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.775 1.371 -6.008 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.130 1.318 -5.331 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.345 0.126 -4.811 1.00 0.00 H new ATOM 330 N CYS A 22 -3.310 0.280 -1.592 1.00 0.00 N ATOM 331 CA CYS A 22 -3.694 -1.063 -1.029 1.00 0.00 C ATOM 332 C CYS A 22 -4.466 -1.844 -2.105 1.00 0.00 C ATOM 333 O CYS A 22 -5.324 -1.271 -2.746 1.00 0.00 O ATOM 334 CB CYS A 22 -4.575 -0.850 0.225 1.00 0.00 C ATOM 335 SG CYS A 22 -4.778 -2.241 1.369 1.00 0.00 S ATOM 0 H CYS A 22 -4.028 1.000 -1.508 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.807 -1.629 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.159 -0.014 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.567 -0.547 -0.111 1.00 0.00 H new ATOM 340 N LEU A 23 -4.188 -3.123 -2.284 1.00 0.00 N ATOM 341 CA LEU A 23 -4.901 -3.944 -3.323 1.00 0.00 C ATOM 342 C LEU A 23 -5.865 -4.934 -2.661 1.00 0.00 C ATOM 343 O LEU A 23 -5.933 -5.026 -1.451 1.00 0.00 O ATOM 344 CB LEU A 23 -3.825 -4.707 -4.127 1.00 0.00 C ATOM 345 CG LEU A 23 -2.758 -3.772 -4.760 1.00 0.00 C ATOM 346 CD1 LEU A 23 -1.511 -4.607 -5.117 1.00 0.00 C ATOM 347 CD2 LEU A 23 -3.272 -3.089 -6.047 1.00 0.00 C ATOM 0 H LEU A 23 -3.489 -3.636 -1.747 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.489 -3.299 -3.977 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.329 -5.422 -3.471 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.310 -5.282 -4.916 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.524 -2.995 -4.032 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.755 -3.960 -5.562 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.109 -5.066 -4.213 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.786 -5.386 -5.828 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.492 -2.445 -6.454 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.535 -3.849 -6.782 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.152 -2.490 -5.814 1.00 0.00 H new ATOM 359 N GLU A 24 -6.596 -5.651 -3.480 1.00 0.00 N ATOM 360 CA GLU A 24 -7.584 -6.645 -2.931 1.00 0.00 C ATOM 361 C GLU A 24 -6.955 -7.650 -1.947 1.00 0.00 C ATOM 362 O GLU A 24 -7.578 -7.971 -0.952 1.00 0.00 O ATOM 363 CB GLU A 24 -8.392 -7.354 -4.070 1.00 0.00 C ATOM 364 CG GLU A 24 -9.600 -8.094 -3.477 1.00 0.00 C ATOM 365 CD GLU A 24 -10.618 -7.102 -2.901 1.00 0.00 C ATOM 366 OE1 GLU A 24 -11.440 -6.652 -3.683 1.00 0.00 O ATOM 367 OE2 GLU A 24 -10.513 -6.846 -1.713 1.00 0.00 O ATOM 0 H GLU A 24 -6.555 -5.595 -4.498 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.297 -6.068 -2.342 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.729 -6.618 -4.800 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.749 -8.057 -4.600 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.074 -8.702 -4.248 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.266 -8.775 -2.694 1.00 0.00 H new ATOM 374 N HIS A 25 -5.766 -8.136 -2.203 1.00 0.00 N ATOM 375 CA HIS A 25 -5.148 -9.102 -1.245 1.00 0.00 C ATOM 376 C HIS A 25 -4.925 -8.451 0.121 1.00 0.00 C ATOM 377 O HIS A 25 -4.458 -9.093 1.041 1.00 0.00 O ATOM 378 CB HIS A 25 -3.773 -9.538 -1.778 1.00 0.00 C ATOM 379 CG HIS A 25 -3.944 -10.097 -3.194 1.00 0.00 C ATOM 380 ND1 HIS A 25 -5.095 -10.365 -3.701 1.00 0.00 N ATOM 381 CD2 HIS A 25 -3.033 -10.690 -4.043 1.00 0.00 C ATOM 382 CE1 HIS A 25 -4.936 -11.110 -4.747 1.00 0.00 C ATOM 383 NE2 HIS A 25 -3.671 -11.337 -5.006 1.00 0.00 N ATOM 0 H HIS A 25 -5.203 -7.909 -3.023 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.823 -9.952 -1.143 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -3.087 -8.691 -1.787 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.338 -10.294 -1.124 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.960 -10.635 -3.938 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.751 -11.500 -5.338 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.272 -11.883 -5.770 1.00 0.00 H new ATOM 391 N GLY A 26 -5.296 -7.203 0.244 1.00 0.00 N ATOM 392 CA GLY A 26 -5.107 -6.500 1.547 1.00 0.00 C ATOM 393 C GLY A 26 -3.622 -6.212 1.799 1.00 0.00 C ATOM 394 O GLY A 26 -3.242 -5.809 2.880 1.00 0.00 O ATOM 0 H GLY A 26 -5.719 -6.643 -0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.668 -5.566 1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.506 -7.111 2.357 1.00 0.00 H new ATOM 398 N TYR A 27 -2.812 -6.428 0.789 1.00 0.00 N ATOM 399 CA TYR A 27 -1.332 -6.184 0.897 1.00 0.00 C ATOM 400 C TYR A 27 -1.040 -4.822 0.232 1.00 0.00 C ATOM 401 O TYR A 27 -1.785 -4.383 -0.624 1.00 0.00 O ATOM 402 CB TYR A 27 -0.543 -7.308 0.162 1.00 0.00 C ATOM 403 CG TYR A 27 -0.159 -8.486 1.111 1.00 0.00 C ATOM 404 CD1 TYR A 27 -1.064 -8.887 2.116 1.00 0.00 C ATOM 405 CD2 TYR A 27 1.085 -9.177 1.037 1.00 0.00 C ATOM 406 CE1 TYR A 27 -0.742 -9.920 3.015 1.00 0.00 C ATOM 407 CE2 TYR A 27 1.395 -10.196 1.942 1.00 0.00 C ATOM 408 CZ TYR A 27 0.491 -10.575 2.932 1.00 0.00 C ATOM 409 OH TYR A 27 0.819 -11.585 3.813 1.00 0.00 O ATOM 0 H TYR A 27 -3.117 -6.769 -0.123 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.023 -6.182 1.942 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.145 -7.691 -0.662 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.363 -6.886 -0.274 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.021 -8.392 2.197 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.798 -8.910 0.271 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.452 -10.210 3.775 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.349 -10.697 1.873 1.00 0.00 H new ATOM 0 HH TYR A 27 1.714 -11.924 3.603 1.00 0.00 H new ATOM 419 N CYS A 28 0.044 -4.192 0.614 1.00 0.00 N ATOM 420 CA CYS A 28 0.383 -2.857 -0.002 1.00 0.00 C ATOM 421 C CYS A 28 0.905 -3.079 -1.431 1.00 0.00 C ATOM 422 O CYS A 28 1.178 -4.197 -1.822 1.00 0.00 O ATOM 423 CB CYS A 28 1.470 -2.072 0.797 1.00 0.00 C ATOM 424 SG CYS A 28 1.605 -0.315 0.395 1.00 0.00 S ATOM 0 H CYS A 28 0.704 -4.532 1.314 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.531 -2.264 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.256 -2.169 1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.437 -2.543 0.622 1.00 0.00 H new ATOM 429 N GLY A 29 1.019 -2.022 -2.198 1.00 0.00 N ATOM 430 CA GLY A 29 1.528 -2.207 -3.598 1.00 0.00 C ATOM 431 C GLY A 29 1.553 -0.872 -4.348 1.00 0.00 C ATOM 432 O GLY A 29 0.552 -0.592 -4.985 1.00 0.00 O ATOM 433 OXT GLY A 29 2.576 -0.216 -4.251 1.00 0.00 O ATOM 0 H GLY A 29 0.790 -1.065 -1.929 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.531 -2.633 -3.572 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.894 -2.916 -4.130 1.00 0.00 H new TER 437 GLY A 29