USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 GLY N :NH3+ -113:sc= 0.0629 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0.848 (180deg=0.824) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 170:sc= 0.376 USER MOD Single : A 25 ASN : amide:sc= 0.267 K(o=0.27,f=-3.2!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.093 -3.965 12.111 1.00 0.00 N ATOM 2 CA GLY A 1 -7.633 -3.140 10.968 1.00 0.00 C ATOM 3 C GLY A 1 -8.122 -3.676 9.625 1.00 0.00 C ATOM 4 O GLY A 1 -8.722 -4.751 9.558 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.761 -3.416 12.689 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.565 -4.820 11.754 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.276 -4.238 12.693 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.986 -2.117 11.097 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.544 -3.103 10.966 1.00 0.00 H new ATOM 10 N VAL A 2 -7.861 -2.939 8.538 1.00 0.00 N ATOM 11 CA VAL A 2 -8.265 -3.263 7.153 1.00 0.00 C ATOM 12 C VAL A 2 -7.447 -2.406 6.182 1.00 0.00 C ATOM 13 O VAL A 2 -6.999 -1.319 6.547 1.00 0.00 O ATOM 14 CB VAL A 2 -9.795 -3.092 6.941 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.267 -1.633 7.072 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.272 -3.670 5.598 1.00 0.00 C ATOM 0 H VAL A 2 -7.341 -2.063 8.596 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.055 -4.314 6.956 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.251 -3.665 7.749 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.344 -1.583 6.913 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.030 -1.262 8.069 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.761 -1.019 6.327 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.348 -3.524 5.501 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.761 -3.161 4.781 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.045 -4.735 5.559 1.00 0.00 H new ATOM 26 N CYS A 3 -7.222 -2.892 4.962 1.00 0.00 N ATOM 27 CA CYS A 3 -6.599 -2.110 3.889 1.00 0.00 C ATOM 28 C CYS A 3 -7.685 -1.375 3.067 1.00 0.00 C ATOM 29 O CYS A 3 -8.528 -2.059 2.470 1.00 0.00 O ATOM 30 CB CYS A 3 -5.764 -3.053 3.004 1.00 0.00 C ATOM 31 SG CYS A 3 -5.017 -2.300 1.526 1.00 0.00 S ATOM 0 H CYS A 3 -7.467 -3.843 4.687 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.939 -1.352 4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.967 -3.480 3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.400 -3.879 2.685 1.00 0.00 H new ATOM 36 N PRO A 4 -7.709 -0.022 3.030 1.00 0.00 N ATOM 37 CA PRO A 4 -8.663 0.740 2.222 1.00 0.00 C ATOM 38 C PRO A 4 -8.514 0.471 0.718 1.00 0.00 C ATOM 39 O PRO A 4 -7.462 0.037 0.251 1.00 0.00 O ATOM 40 CB PRO A 4 -8.425 2.219 2.553 1.00 0.00 C ATOM 41 CG PRO A 4 -7.741 2.182 3.917 1.00 0.00 C ATOM 42 CD PRO A 4 -6.924 0.897 3.848 1.00 0.00 C ATOM 0 HA PRO A 4 -9.682 0.437 2.461 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.797 2.700 1.804 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.361 2.776 2.590 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.109 3.056 4.077 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.464 2.159 4.732 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.945 1.078 3.405 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.752 0.487 4.843 1.00 0.00 H new ATOM 50 N LYS A 5 -9.557 0.785 -0.057 1.00 0.00 N ATOM 51 CA LYS A 5 -9.638 0.552 -1.514 1.00 0.00 C ATOM 52 C LYS A 5 -8.838 1.583 -2.355 1.00 0.00 C ATOM 53 O LYS A 5 -9.231 1.959 -3.463 1.00 0.00 O ATOM 54 CB LYS A 5 -11.125 0.464 -1.922 1.00 0.00 C ATOM 55 CG LYS A 5 -11.858 -0.702 -1.232 1.00 0.00 C ATOM 56 CD LYS A 5 -13.280 -0.917 -1.771 1.00 0.00 C ATOM 57 CE LYS A 5 -14.194 0.286 -1.496 1.00 0.00 C ATOM 58 NZ LYS A 5 -15.580 0.042 -1.975 1.00 0.00 N ATOM 0 H LYS A 5 -10.398 1.223 0.319 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.151 -0.397 -1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.623 1.401 -1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.195 0.344 -3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.282 -1.617 -1.367 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.906 -0.511 -0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.236 -1.099 -2.845 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.709 -1.809 -1.314 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -14.210 0.494 -0.426 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.789 1.171 -1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -16.169 0.875 -1.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.567 -0.132 -3.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.975 -0.788 -1.488 1.00 0.00 H new ATOM 72 N ILE A 6 -7.728 2.080 -1.803 1.00 0.00 N ATOM 73 CA ILE A 6 -6.823 3.079 -2.405 1.00 0.00 C ATOM 74 C ILE A 6 -5.843 2.462 -3.426 1.00 0.00 C ATOM 75 O ILE A 6 -5.764 1.240 -3.580 1.00 0.00 O ATOM 76 CB ILE A 6 -6.103 3.891 -1.290 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.352 3.078 -0.205 1.00 0.00 C ATOM 78 CG2 ILE A 6 -7.135 4.794 -0.588 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.178 2.226 -0.699 1.00 0.00 C ATOM 0 H ILE A 6 -7.415 1.786 -0.878 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.430 3.774 -2.985 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.325 4.443 -1.817 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.980 3.772 0.549 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.068 2.423 0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.642 5.369 0.196 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.576 5.476 -1.315 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.918 4.177 -0.148 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.728 1.702 0.144 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.537 1.499 -1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.432 2.870 -1.166 1.00 0.00 H new ATOM 91 N LEU A 7 -5.075 3.323 -4.104 1.00 0.00 N ATOM 92 CA LEU A 7 -3.940 2.956 -4.956 1.00 0.00 C ATOM 93 C LEU A 7 -2.784 3.930 -4.668 1.00 0.00 C ATOM 94 O LEU A 7 -2.644 4.974 -5.304 1.00 0.00 O ATOM 95 CB LEU A 7 -4.396 2.927 -6.432 1.00 0.00 C ATOM 96 CG LEU A 7 -3.325 2.436 -7.431 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.916 0.975 -7.186 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.859 2.575 -8.863 1.00 0.00 C ATOM 0 H LEU A 7 -5.233 4.330 -4.073 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.571 1.953 -4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.272 2.283 -6.514 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.709 3.930 -6.721 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.440 3.055 -7.286 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.161 0.681 -7.916 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.507 0.875 -6.181 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.789 0.331 -7.288 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.104 2.229 -9.568 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.762 1.975 -8.975 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.091 3.621 -9.065 1.00 0.00 H new ATOM 110 N LYS A 8 -1.984 3.588 -3.654 1.00 0.00 N ATOM 111 CA LYS A 8 -0.862 4.391 -3.142 1.00 0.00 C ATOM 112 C LYS A 8 0.477 3.726 -3.501 1.00 0.00 C ATOM 113 O LYS A 8 0.625 2.521 -3.298 1.00 0.00 O ATOM 114 CB LYS A 8 -1.029 4.524 -1.613 1.00 0.00 C ATOM 115 CG LYS A 8 -0.063 5.566 -1.029 1.00 0.00 C ATOM 116 CD LYS A 8 -0.117 5.621 0.501 1.00 0.00 C ATOM 117 CE LYS A 8 0.805 6.747 0.995 1.00 0.00 C ATOM 118 NZ LYS A 8 0.901 6.778 2.478 1.00 0.00 N ATOM 0 H LYS A 8 -2.102 2.712 -3.146 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.862 5.382 -3.596 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.056 4.808 -1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.852 3.557 -1.141 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.954 5.332 -1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.305 6.549 -1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.139 5.798 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.196 4.666 0.923 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.800 6.614 0.570 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.431 7.706 0.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.449 7.611 2.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.054 6.829 2.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.376 5.915 2.813 1.00 0.00 H new ATOM 132 N LYS A 9 1.458 4.469 -4.021 1.00 0.00 N ATOM 133 CA LYS A 9 2.795 3.918 -4.307 1.00 0.00 C ATOM 134 C LYS A 9 3.570 3.629 -3.005 1.00 0.00 C ATOM 135 O LYS A 9 3.275 4.191 -1.946 1.00 0.00 O ATOM 136 CB LYS A 9 3.571 4.883 -5.219 1.00 0.00 C ATOM 137 CG LYS A 9 4.683 4.206 -6.039 1.00 0.00 C ATOM 138 CD LYS A 9 5.334 5.202 -7.007 1.00 0.00 C ATOM 139 CE LYS A 9 6.431 4.498 -7.821 1.00 0.00 C ATOM 140 NZ LYS A 9 7.098 5.431 -8.767 1.00 0.00 N ATOM 0 H LYS A 9 1.356 5.457 -4.255 1.00 0.00 H new ATOM 0 HA LYS A 9 2.678 2.967 -4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.871 5.364 -5.902 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.012 5.670 -4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.439 3.799 -5.367 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.268 3.367 -6.598 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.581 5.617 -7.677 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.760 6.037 -6.451 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.173 4.075 -7.143 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.996 3.667 -8.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.832 4.921 -9.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.395 5.815 -9.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.535 6.211 -8.235 1.00 0.00 H new ATOM 154 N CYS A 10 4.586 2.775 -3.088 1.00 0.00 N ATOM 155 CA CYS A 10 5.362 2.300 -1.928 1.00 0.00 C ATOM 156 C CYS A 10 6.743 1.720 -2.273 1.00 0.00 C ATOM 157 O CYS A 10 6.965 1.170 -3.355 1.00 0.00 O ATOM 158 CB CYS A 10 4.524 1.278 -1.136 1.00 0.00 C ATOM 159 SG CYS A 10 3.967 -0.174 -2.071 1.00 0.00 S ATOM 0 H CYS A 10 4.905 2.382 -3.974 1.00 0.00 H new ATOM 0 HA CYS A 10 5.572 3.179 -1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.112 0.936 -0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.648 1.787 -0.735 1.00 0.00 H new ATOM 164 N ARG A 11 7.656 1.826 -1.302 1.00 0.00 N ATOM 165 CA ARG A 11 8.976 1.175 -1.275 1.00 0.00 C ATOM 166 C ARG A 11 8.904 -0.155 -0.501 1.00 0.00 C ATOM 167 O ARG A 11 9.591 -1.119 -0.847 1.00 0.00 O ATOM 168 CB ARG A 11 9.980 2.104 -0.568 1.00 0.00 C ATOM 169 CG ARG A 11 10.119 3.489 -1.228 1.00 0.00 C ATOM 170 CD ARG A 11 10.840 4.480 -0.309 1.00 0.00 C ATOM 171 NE ARG A 11 10.013 4.835 0.863 1.00 0.00 N ATOM 172 CZ ARG A 11 10.376 5.628 1.863 1.00 0.00 C ATOM 173 NH1 ARG A 11 11.571 6.181 1.922 1.00 0.00 N ATOM 174 NH2 ARG A 11 9.524 5.879 2.830 1.00 0.00 N ATOM 0 H ARG A 11 7.489 2.395 -0.472 1.00 0.00 H new ATOM 0 HA ARG A 11 9.292 0.977 -2.299 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.671 2.236 0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.957 1.621 -0.550 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.669 3.393 -2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 11 9.131 3.875 -1.477 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.782 4.046 0.027 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.086 5.383 -0.868 1.00 0.00 H new ATOM 0 HE ARG A 11 9.076 4.433 0.907 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.252 6.004 1.183 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.815 6.786 2.706 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.592 5.466 2.808 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.794 6.487 3.603 1.00 0.00 H new ATOM 188 N ARG A 12 8.060 -0.183 0.541 1.00 0.00 N ATOM 189 CA ARG A 12 7.820 -1.283 1.490 1.00 0.00 C ATOM 190 C ARG A 12 6.550 -1.013 2.316 1.00 0.00 C ATOM 191 O ARG A 12 5.914 0.030 2.163 1.00 0.00 O ATOM 192 CB ARG A 12 9.070 -1.521 2.368 1.00 0.00 C ATOM 193 CG ARG A 12 9.356 -0.358 3.337 1.00 0.00 C ATOM 194 CD ARG A 12 10.669 -0.528 4.115 1.00 0.00 C ATOM 195 NE ARG A 12 10.699 -1.767 4.918 1.00 0.00 N ATOM 196 CZ ARG A 12 10.171 -1.961 6.122 1.00 0.00 C ATOM 197 NH1 ARG A 12 9.475 -1.037 6.750 1.00 0.00 N ATOM 198 NH2 ARG A 12 10.342 -3.119 6.723 1.00 0.00 N ATOM 0 H ARG A 12 7.481 0.627 0.760 1.00 0.00 H new ATOM 0 HA ARG A 12 7.644 -2.206 0.937 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.936 -2.439 2.940 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.936 -1.671 1.724 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.393 0.575 2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.531 -0.271 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.504 -0.534 3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.811 0.330 4.772 1.00 0.00 H new ATOM 0 HE ARG A 12 11.180 -2.564 4.501 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.323 -0.128 6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.088 -1.230 7.674 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.876 -3.858 6.265 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.941 -3.278 7.647 1.00 0.00 H new ATOM 212 N ASP A 13 6.178 -1.943 3.195 1.00 0.00 N ATOM 213 CA ASP A 13 4.883 -1.949 3.902 1.00 0.00 C ATOM 214 C ASP A 13 4.639 -0.719 4.797 1.00 0.00 C ATOM 215 O ASP A 13 3.493 -0.335 5.010 1.00 0.00 O ATOM 216 CB ASP A 13 4.771 -3.223 4.755 1.00 0.00 C ATOM 217 CG ASP A 13 4.991 -4.515 3.958 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.378 -4.658 2.876 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.782 -5.374 4.416 1.00 0.00 O ATOM 0 H ASP A 13 6.775 -2.731 3.445 1.00 0.00 H new ATOM 0 HA ASP A 13 4.119 -1.918 3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.501 -3.175 5.563 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.785 -3.255 5.218 1.00 0.00 H new ATOM 224 N SER A 14 5.698 -0.080 5.301 1.00 0.00 N ATOM 225 CA SER A 14 5.606 1.115 6.158 1.00 0.00 C ATOM 226 C SER A 14 5.122 2.384 5.424 1.00 0.00 C ATOM 227 O SER A 14 4.743 3.359 6.079 1.00 0.00 O ATOM 228 CB SER A 14 6.955 1.362 6.855 1.00 0.00 C ATOM 229 OG SER A 14 8.047 1.435 5.941 1.00 0.00 O ATOM 0 H SER A 14 6.658 -0.378 5.126 1.00 0.00 H new ATOM 0 HA SER A 14 4.837 0.904 6.901 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.900 2.291 7.423 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.140 0.561 7.571 1.00 0.00 H new ATOM 0 HG SER A 14 8.847 1.751 6.411 1.00 0.00 H new ATOM 235 N ASP A 15 5.088 2.387 4.084 1.00 0.00 N ATOM 236 CA ASP A 15 4.456 3.452 3.288 1.00 0.00 C ATOM 237 C ASP A 15 2.929 3.271 3.162 1.00 0.00 C ATOM 238 O ASP A 15 2.217 4.219 2.826 1.00 0.00 O ATOM 239 CB ASP A 15 5.085 3.496 1.883 1.00 0.00 C ATOM 240 CG ASP A 15 6.551 3.958 1.864 1.00 0.00 C ATOM 241 OD1 ASP A 15 6.909 4.908 2.599 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.338 3.404 1.061 1.00 0.00 O ATOM 0 H ASP A 15 5.501 1.646 3.517 1.00 0.00 H new ATOM 0 HA ASP A 15 4.632 4.391 3.812 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.023 2.503 1.438 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.497 4.165 1.254 1.00 0.00 H new ATOM 247 N CYS A 16 2.412 2.064 3.418 1.00 0.00 N ATOM 248 CA CYS A 16 1.023 1.676 3.148 1.00 0.00 C ATOM 249 C CYS A 16 0.067 1.908 4.343 1.00 0.00 C ATOM 250 O CYS A 16 0.452 1.664 5.494 1.00 0.00 O ATOM 251 CB CYS A 16 1.016 0.228 2.649 1.00 0.00 C ATOM 252 SG CYS A 16 1.881 -0.014 1.077 1.00 0.00 S ATOM 0 H CYS A 16 2.963 1.310 3.829 1.00 0.00 H new ATOM 0 HA CYS A 16 0.624 2.330 2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.475 -0.408 3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.017 -0.102 2.538 1.00 0.00 H new ATOM 257 N PRO A 17 -1.171 2.389 4.083 1.00 0.00 N ATOM 258 CA PRO A 17 -2.088 2.853 5.120 1.00 0.00 C ATOM 259 C PRO A 17 -2.915 1.710 5.725 1.00 0.00 C ATOM 260 O PRO A 17 -3.221 0.726 5.053 1.00 0.00 O ATOM 261 CB PRO A 17 -2.967 3.878 4.404 1.00 0.00 C ATOM 262 CG PRO A 17 -3.124 3.282 3.009 1.00 0.00 C ATOM 263 CD PRO A 17 -1.730 2.704 2.764 1.00 0.00 C ATOM 0 HA PRO A 17 -1.560 3.279 5.973 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.929 4.001 4.901 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.497 4.861 4.372 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.898 2.515 2.976 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.391 4.036 2.269 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.785 1.810 2.142 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.100 3.421 2.237 1.00 0.00 H new ATOM 271 N GLY A 18 -3.296 1.841 7.000 1.00 0.00 N ATOM 272 CA GLY A 18 -4.103 0.836 7.702 1.00 0.00 C ATOM 273 C GLY A 18 -3.379 -0.512 7.783 1.00 0.00 C ATOM 274 O GLY A 18 -2.255 -0.588 8.285 1.00 0.00 O ATOM 0 H GLY A 18 -3.054 2.648 7.575 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.330 1.189 8.708 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.055 0.708 7.187 1.00 0.00 H new ATOM 278 N ALA A 19 -4.022 -1.569 7.275 1.00 0.00 N ATOM 279 CA ALA A 19 -3.447 -2.915 7.149 1.00 0.00 C ATOM 280 C ALA A 19 -2.901 -3.232 5.736 1.00 0.00 C ATOM 281 O ALA A 19 -2.579 -4.388 5.450 1.00 0.00 O ATOM 282 CB ALA A 19 -4.501 -3.935 7.607 1.00 0.00 C ATOM 0 H ALA A 19 -4.981 -1.512 6.931 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.568 -2.973 7.791 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.094 -4.942 7.521 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.770 -3.739 8.645 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.388 -3.848 6.980 1.00 0.00 H new ATOM 288 N CYS A 20 -2.805 -2.243 4.834 1.00 0.00 N ATOM 289 CA CYS A 20 -2.216 -2.433 3.498 1.00 0.00 C ATOM 290 C CYS A 20 -0.736 -2.855 3.566 1.00 0.00 C ATOM 291 O CYS A 20 0.021 -2.394 4.422 1.00 0.00 O ATOM 292 CB CYS A 20 -2.367 -1.163 2.648 1.00 0.00 C ATOM 293 SG CYS A 20 -4.049 -0.643 2.206 1.00 0.00 S ATOM 0 H CYS A 20 -3.132 -1.293 5.008 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.767 -3.245 3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.891 -0.342 3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.807 -1.308 1.724 1.00 0.00 H new ATOM 298 N ILE A 21 -0.318 -3.691 2.615 1.00 0.00 N ATOM 299 CA ILE A 21 1.068 -4.139 2.392 1.00 0.00 C ATOM 300 C ILE A 21 1.528 -3.741 0.984 1.00 0.00 C ATOM 301 O ILE A 21 0.707 -3.576 0.080 1.00 0.00 O ATOM 302 CB ILE A 21 1.195 -5.667 2.619 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.184 -6.489 1.784 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.068 -5.973 4.123 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.486 -7.992 1.756 1.00 0.00 C ATOM 0 H ILE A 21 -0.967 -4.098 1.941 1.00 0.00 H new ATOM 0 HA ILE A 21 1.719 -3.647 3.115 1.00 0.00 H new ATOM 0 HB ILE A 21 2.180 -5.975 2.269 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.817 -6.336 2.188 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.177 -6.110 0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.157 -7.047 4.285 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.859 -5.457 4.667 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.098 -5.631 4.483 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.264 -8.503 1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.473 -8.157 1.324 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.464 -8.387 2.772 1.00 0.00 H new ATOM 317 N CYS A 22 2.832 -3.583 0.773 1.00 0.00 N ATOM 318 CA CYS A 22 3.394 -3.203 -0.526 1.00 0.00 C ATOM 319 C CYS A 22 3.496 -4.427 -1.451 1.00 0.00 C ATOM 320 O CYS A 22 4.092 -5.445 -1.084 1.00 0.00 O ATOM 321 CB CYS A 22 4.748 -2.515 -0.311 1.00 0.00 C ATOM 322 SG CYS A 22 5.373 -1.618 -1.757 1.00 0.00 S ATOM 0 H CYS A 22 3.535 -3.715 1.500 1.00 0.00 H new ATOM 0 HA CYS A 22 2.733 -2.493 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.659 -1.818 0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.482 -3.267 -0.021 1.00 0.00 H new ATOM 327 N ARG A 23 2.882 -4.349 -2.637 1.00 0.00 N ATOM 328 CA ARG A 23 2.820 -5.437 -3.626 1.00 0.00 C ATOM 329 C ARG A 23 3.925 -5.304 -4.690 1.00 0.00 C ATOM 330 O ARG A 23 4.597 -4.273 -4.782 1.00 0.00 O ATOM 331 CB ARG A 23 1.412 -5.495 -4.257 1.00 0.00 C ATOM 332 CG ARG A 23 0.239 -5.517 -3.254 1.00 0.00 C ATOM 333 CD ARG A 23 0.356 -6.545 -2.119 1.00 0.00 C ATOM 334 NE ARG A 23 0.480 -7.924 -2.630 1.00 0.00 N ATOM 335 CZ ARG A 23 1.407 -8.827 -2.322 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.410 -8.572 -1.506 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.334 -10.029 -2.849 1.00 0.00 N ATOM 0 H ARG A 23 2.400 -3.505 -2.946 1.00 0.00 H new ATOM 0 HA ARG A 23 3.002 -6.382 -3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.291 -4.634 -4.914 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.349 -6.385 -4.884 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.143 -4.525 -2.813 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.682 -5.712 -3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.224 -6.308 -1.503 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.521 -6.475 -1.475 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.230 -8.220 -3.300 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.499 -7.649 -1.081 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.097 -9.297 -1.300 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.572 -10.261 -3.487 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.039 -10.730 -2.620 1.00 0.00 H new ATOM 351 N GLY A 24 4.104 -6.339 -5.522 1.00 0.00 N ATOM 352 CA GLY A 24 5.211 -6.452 -6.493 1.00 0.00 C ATOM 353 C GLY A 24 5.186 -5.428 -7.635 1.00 0.00 C ATOM 354 O GLY A 24 6.218 -5.186 -8.260 1.00 0.00 O ATOM 0 H GLY A 24 3.473 -7.140 -5.543 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.155 -6.351 -5.957 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.194 -7.453 -6.924 1.00 0.00 H new ATOM 358 N ASN A 25 4.037 -4.788 -7.880 1.00 0.00 N ATOM 359 CA ASN A 25 3.886 -3.660 -8.810 1.00 0.00 C ATOM 360 C ASN A 25 4.375 -2.301 -8.246 1.00 0.00 C ATOM 361 O ASN A 25 4.386 -1.305 -8.976 1.00 0.00 O ATOM 362 CB ASN A 25 2.416 -3.583 -9.269 1.00 0.00 C ATOM 363 CG ASN A 25 1.423 -3.168 -8.182 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.731 -3.118 -6.997 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.194 -2.865 -8.557 1.00 0.00 N ATOM 0 H ASN A 25 3.162 -5.047 -7.425 1.00 0.00 H new ATOM 0 HA ASN A 25 4.538 -3.854 -9.662 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.345 -2.875 -10.095 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.120 -4.557 -9.658 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.498 -2.589 -7.861 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.063 -2.906 -9.543 1.00 0.00 H new ATOM 372 N GLY A 26 4.762 -2.239 -6.961 1.00 0.00 N ATOM 373 CA GLY A 26 5.218 -1.021 -6.273 1.00 0.00 C ATOM 374 C GLY A 26 4.093 -0.198 -5.637 1.00 0.00 C ATOM 375 O GLY A 26 4.313 0.970 -5.319 1.00 0.00 O ATOM 0 H GLY A 26 4.766 -3.059 -6.355 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.931 -1.301 -5.497 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.753 -0.394 -6.986 1.00 0.00 H new ATOM 379 N TYR A 27 2.894 -0.772 -5.468 1.00 0.00 N ATOM 380 CA TYR A 27 1.726 -0.120 -4.858 1.00 0.00 C ATOM 381 C TYR A 27 1.106 -0.941 -3.710 1.00 0.00 C ATOM 382 O TYR A 27 1.269 -2.157 -3.615 1.00 0.00 O ATOM 383 CB TYR A 27 0.674 0.199 -5.936 1.00 0.00 C ATOM 384 CG TYR A 27 0.969 1.442 -6.753 1.00 0.00 C ATOM 385 CD1 TYR A 27 2.003 1.452 -7.707 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.211 2.608 -6.537 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.310 2.632 -8.410 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.500 3.788 -7.245 1.00 0.00 C ATOM 389 CZ TYR A 27 1.556 3.806 -8.183 1.00 0.00 C ATOM 390 OH TYR A 27 1.846 4.952 -8.858 1.00 0.00 O ATOM 0 H TYR A 27 2.704 -1.731 -5.760 1.00 0.00 H new ATOM 0 HA TYR A 27 2.078 0.809 -4.410 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.593 -0.653 -6.611 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.297 0.318 -5.455 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.564 0.550 -7.901 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.599 2.596 -5.822 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.121 2.641 -9.123 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.085 4.679 -7.072 1.00 0.00 H new ATOM 0 HH TYR A 27 1.228 5.660 -8.580 1.00 0.00 H new ATOM 400 N CYS A 28 0.395 -0.254 -2.814 1.00 0.00 N ATOM 401 CA CYS A 28 -0.251 -0.813 -1.622 1.00 0.00 C ATOM 402 C CYS A 28 -1.513 -1.624 -1.963 1.00 0.00 C ATOM 403 O CYS A 28 -2.337 -1.194 -2.776 1.00 0.00 O ATOM 404 CB CYS A 28 -0.578 0.347 -0.670 1.00 0.00 C ATOM 405 SG CYS A 28 0.894 1.272 -0.157 1.00 0.00 S ATOM 0 H CYS A 28 0.246 0.751 -2.902 1.00 0.00 H new ATOM 0 HA CYS A 28 0.432 -1.515 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.276 1.026 -1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.081 -0.045 0.214 1.00 0.00 H new ATOM 410 N GLY A 29 -1.677 -2.782 -1.314 1.00 0.00 N ATOM 411 CA GLY A 29 -2.838 -3.673 -1.450 1.00 0.00 C ATOM 412 C GLY A 29 -3.014 -4.625 -0.266 1.00 0.00 C ATOM 413 O GLY A 29 -2.373 -4.479 0.772 1.00 0.00 O ATOM 0 H GLY A 29 -0.983 -3.138 -0.657 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.739 -3.070 -1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.733 -4.257 -2.364 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.891 -5.609 -0.402 1.00 0.00 N TER 420 NH2 A 30