USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 hydrogens (9 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 NoAdj-H: A 6 HYP H : A 6 HYP N : A 5 LYS C :(H bumps) USER MOD Set 1.1: A 6 HYP OD1 : rot -7:sc= 0.579 USER MOD Set 1.2: A 22 SER OG : rot 93:sc= 1.94 USER MOD Single : A 1 ASP N :NH3+ 141:sc= 0.468 (180deg=0.0593) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 94:sc= 1.27 USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= -0.0134 (180deg=-0.108) USER MOD Single : A 17 ASN : amide:sc= 0.812 K(o=0.81,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.168 12.804 -0.943 1.00 0.00 N ATOM 2 CA ASP A 1 5.830 11.587 -0.133 1.00 0.00 C ATOM 3 C ASP A 1 4.395 11.349 -0.472 1.00 0.00 C ATOM 4 O ASP A 1 3.701 12.311 -0.798 1.00 0.00 O ATOM 5 CB ASP A 1 6.003 11.822 1.392 1.00 0.00 C ATOM 6 CG ASP A 1 7.489 11.984 1.727 1.00 0.00 C ATOM 7 OD1 ASP A 1 8.073 13.025 1.318 1.00 0.00 O ATOM 8 OD2 ASP A 1 8.059 11.065 2.372 1.00 0.00 O ATOM 0 H1 ASP A 1 6.787 13.429 -0.388 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.658 12.516 -1.814 1.00 0.00 H new ATOM 0 H3 ASP A 1 5.294 13.311 -1.189 1.00 0.00 H new ATOM 0 HA ASP A 1 6.484 10.745 -0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 1 5.453 12.712 1.697 1.00 0.00 H new ATOM 0 HB3 ASP A 1 5.585 10.983 1.948 1.00 0.00 H new ATOM 15 N ASP A 2 3.929 10.082 -0.481 1.00 0.00 N ATOM 16 CA ASP A 2 2.660 9.762 -1.070 1.00 0.00 C ATOM 17 C ASP A 2 2.237 8.583 -0.266 1.00 0.00 C ATOM 18 O ASP A 2 3.080 7.972 0.397 1.00 0.00 O ATOM 19 CB ASP A 2 2.758 9.302 -2.553 1.00 0.00 C ATOM 20 CG ASP A 2 3.265 10.446 -3.429 1.00 0.00 C ATOM 21 OD1 ASP A 2 2.446 11.337 -3.773 1.00 0.00 O ATOM 22 OD2 ASP A 2 4.486 10.448 -3.749 1.00 0.00 O ATOM 0 H ASP A 2 4.427 9.285 -0.084 1.00 0.00 H new ATOM 0 HA ASP A 2 1.997 10.627 -1.067 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.431 8.448 -2.633 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.780 8.972 -2.904 1.00 0.00 H new ATOM 27 N CYS A 3 0.933 8.236 -0.340 1.00 0.00 N ATOM 28 CA CYS A 3 0.413 6.985 0.145 1.00 0.00 C ATOM 29 C CYS A 3 0.212 6.212 -1.123 1.00 0.00 C ATOM 30 O CYS A 3 0.281 6.792 -2.207 1.00 0.00 O ATOM 31 CB CYS A 3 -0.908 7.103 0.966 1.00 0.00 C ATOM 32 SG CYS A 3 -2.226 8.122 0.207 1.00 0.00 S ATOM 0 H CYS A 3 0.220 8.841 -0.748 1.00 0.00 H new ATOM 0 HA CYS A 3 1.089 6.517 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.301 6.100 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.670 7.520 1.945 1.00 0.00 H new ATOM 37 N ILE A 4 -0.001 4.888 -1.016 1.00 0.00 N ATOM 38 CA ILE A 4 -0.106 4.022 -2.159 1.00 0.00 C ATOM 39 C ILE A 4 -1.585 3.904 -2.466 1.00 0.00 C ATOM 40 O ILE A 4 -2.429 3.874 -1.569 1.00 0.00 O ATOM 41 CB ILE A 4 0.585 2.677 -1.940 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.027 2.872 -1.397 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.618 1.904 -3.272 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.703 1.582 -0.919 1.00 0.00 C ATOM 0 H ILE A 4 -0.103 4.407 -0.123 1.00 0.00 H new ATOM 0 HA ILE A 4 0.421 4.438 -3.018 1.00 0.00 H new ATOM 0 HB ILE A 4 0.024 2.109 -1.198 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.639 3.320 -2.179 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.998 3.581 -0.569 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.110 0.943 -3.123 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.401 1.740 -3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.168 2.482 -4.014 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.705 1.809 -0.556 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.117 1.141 -0.113 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.768 0.877 -1.748 1.00 0.00 H new ATOM 56 N LYS A 5 -1.913 3.880 -3.774 1.00 0.00 N ATOM 57 CA LYS A 5 -3.212 4.113 -4.354 1.00 0.00 C ATOM 58 C LYS A 5 -4.146 2.972 -4.038 1.00 0.00 C ATOM 59 O LYS A 5 -3.699 1.828 -4.138 1.00 0.00 O ATOM 60 CB LYS A 5 -3.049 4.181 -5.897 1.00 0.00 C ATOM 61 CG LYS A 5 -4.280 4.609 -6.713 1.00 0.00 C ATOM 62 CD LYS A 5 -4.079 4.450 -8.234 1.00 0.00 C ATOM 63 CE LYS A 5 -2.868 5.208 -8.800 1.00 0.00 C ATOM 64 NZ LYS A 5 -2.713 4.961 -10.258 1.00 0.00 N ATOM 0 H LYS A 5 -1.212 3.681 -4.488 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.621 5.039 -3.950 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.237 4.873 -6.121 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.736 3.198 -6.248 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.140 4.016 -6.402 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.513 5.650 -6.490 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.968 3.390 -8.464 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.978 4.795 -8.744 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.988 6.276 -8.620 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.964 4.896 -8.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.888 5.485 -10.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.575 3.944 -10.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.567 5.281 -10.757 1.00 0.00 H new HETATM 78 N HYP A 6 -5.418 3.190 -3.718 1.00 0.00 N HETATM 79 CA HYP A 6 -6.331 2.059 -3.523 1.00 0.00 C HETATM 80 C HYP A 6 -6.488 1.258 -4.789 1.00 0.00 C HETATM 81 O HYP A 6 -6.804 1.852 -5.818 1.00 0.00 O HETATM 82 CB HYP A 6 -7.681 2.678 -3.126 1.00 0.00 C HETATM 83 CG HYP A 6 -7.291 4.014 -2.536 1.00 0.00 C HETATM 84 CD HYP A 6 -6.096 4.436 -3.374 1.00 0.00 C HETATM 85 OD1 HYP A 6 -6.755 3.806 -1.255 1.00 0.00 O HETATM 0 HD23 HYP A 6 -5.438 5.102 -2.816 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -6.411 4.974 -4.268 1.00 0.00 H new HETATM 0 HG HYP A 6 -8.130 4.709 -2.509 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -6.864 2.865 -1.003 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -8.339 2.795 -3.987 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -8.211 2.058 -2.403 1.00 0.00 H new HETATM 0 HA HYP A 6 -5.949 1.377 -2.763 1.00 0.00 H new ATOM 93 N TYR A 7 -6.237 -0.072 -4.718 1.00 0.00 N ATOM 94 CA TYR A 7 -6.161 -0.995 -5.824 1.00 0.00 C ATOM 95 C TYR A 7 -5.003 -0.715 -6.748 1.00 0.00 C ATOM 96 O TYR A 7 -5.012 -1.128 -7.905 1.00 0.00 O ATOM 97 CB TYR A 7 -7.476 -1.185 -6.628 1.00 0.00 C ATOM 98 CG TYR A 7 -8.576 -1.769 -5.772 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.379 -2.961 -5.045 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.840 -1.154 -5.725 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.418 -3.520 -4.290 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.884 -1.724 -4.984 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.681 -2.908 -4.268 1.00 0.00 C ATOM 104 OH TYR A 7 -11.747 -3.493 -3.545 1.00 0.00 O ATOM 0 H TYR A 7 -6.076 -0.534 -3.823 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.983 -1.950 -5.330 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.799 -0.224 -7.030 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.291 -1.840 -7.479 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.416 -3.449 -5.071 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.008 -0.234 -6.265 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.247 -4.424 -3.724 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.852 -1.246 -4.966 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.549 -2.937 -3.637 1.00 0.00 H new ATOM 114 N GLY A 8 -3.936 -0.064 -6.247 1.00 0.00 N ATOM 115 CA GLY A 8 -2.669 -0.030 -6.931 1.00 0.00 C ATOM 116 C GLY A 8 -1.839 -1.075 -6.262 1.00 0.00 C ATOM 117 O GLY A 8 -2.199 -1.547 -5.182 1.00 0.00 O ATOM 0 H GLY A 8 -3.947 0.444 -5.362 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.789 -0.242 -7.994 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.204 0.953 -6.852 1.00 0.00 H new ATOM 121 N PHE A 9 -0.699 -1.447 -6.890 1.00 0.00 N ATOM 122 CA PHE A 9 0.266 -2.406 -6.383 1.00 0.00 C ATOM 123 C PHE A 9 0.891 -1.801 -5.159 1.00 0.00 C ATOM 124 O PHE A 9 1.032 -0.581 -5.111 1.00 0.00 O ATOM 125 CB PHE A 9 1.444 -2.691 -7.364 1.00 0.00 C ATOM 126 CG PHE A 9 0.983 -2.791 -8.795 1.00 0.00 C ATOM 127 CD1 PHE A 9 0.233 -3.895 -9.238 1.00 0.00 C ATOM 128 CD2 PHE A 9 1.307 -1.775 -9.714 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.202 -3.972 -10.567 1.00 0.00 C ATOM 130 CE2 PHE A 9 0.876 -1.853 -11.041 1.00 0.00 C ATOM 131 CZ PHE A 9 0.112 -2.946 -11.470 1.00 0.00 C ATOM 0 H PHE A 9 -0.432 -1.063 -7.797 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.271 -3.339 -6.210 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.186 -1.897 -7.278 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.936 -3.620 -7.077 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.009 -4.690 -8.548 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.894 -0.928 -9.391 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.780 -4.823 -10.897 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.133 -1.069 -11.738 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.234 -2.998 -12.492 1.00 0.00 H new ATOM 141 N CYS A 10 1.297 -2.594 -4.147 1.00 0.00 N ATOM 142 CA CYS A 10 1.931 -1.993 -3.004 1.00 0.00 C ATOM 143 C CYS A 10 2.985 -2.930 -2.545 1.00 0.00 C ATOM 144 O CYS A 10 3.200 -3.991 -3.128 1.00 0.00 O ATOM 145 CB CYS A 10 0.967 -1.588 -1.854 1.00 0.00 C ATOM 146 SG CYS A 10 0.021 -2.959 -1.144 1.00 0.00 S ATOM 0 H CYS A 10 1.194 -3.608 -4.114 1.00 0.00 H new ATOM 0 HA CYS A 10 2.355 -1.038 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.547 -1.115 -1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.270 -0.839 -2.229 1.00 0.00 H new ATOM 151 N SER A 11 3.688 -2.495 -1.495 1.00 0.00 N ATOM 152 CA SER A 11 4.868 -3.056 -0.953 1.00 0.00 C ATOM 153 C SER A 11 4.856 -2.226 0.298 1.00 0.00 C ATOM 154 O SER A 11 3.868 -1.527 0.543 1.00 0.00 O ATOM 155 CB SER A 11 6.134 -2.789 -1.820 1.00 0.00 C ATOM 156 OG SER A 11 6.157 -1.458 -2.337 1.00 0.00 O ATOM 0 H SER A 11 3.396 -1.666 -0.977 1.00 0.00 H new ATOM 0 HA SER A 11 4.896 -4.141 -0.850 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.027 -2.960 -1.220 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.164 -3.499 -2.646 1.00 0.00 H new ATOM 0 HG SER A 11 6.671 -0.882 -1.734 1.00 0.00 H new ATOM 162 N LEU A 12 5.940 -2.254 1.088 1.00 0.00 N ATOM 163 CA LEU A 12 6.102 -1.395 2.235 1.00 0.00 C ATOM 164 C LEU A 12 7.161 -0.389 1.856 1.00 0.00 C ATOM 165 O LEU A 12 6.845 0.800 1.899 1.00 0.00 O ATOM 166 CB LEU A 12 6.393 -2.129 3.577 1.00 0.00 C ATOM 167 CG LEU A 12 5.213 -2.963 4.155 1.00 0.00 C ATOM 168 CD1 LEU A 12 3.921 -2.135 4.315 1.00 0.00 C ATOM 169 CD2 LEU A 12 4.936 -4.285 3.403 1.00 0.00 C ATOM 0 H LEU A 12 6.727 -2.885 0.934 1.00 0.00 H new ATOM 0 HA LEU A 12 5.154 -0.906 2.460 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.246 -2.792 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.689 -1.388 4.319 1.00 0.00 H new ATOM 0 HG LEU A 12 5.554 -3.250 5.150 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.132 -2.767 4.722 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.104 -1.302 4.993 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.613 -1.750 3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.099 -4.802 3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.692 -4.068 2.363 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.822 -4.919 3.443 1.00 0.00 H new ATOM 181 N PRO A 13 8.394 -0.705 1.438 1.00 0.00 N ATOM 182 CA PRO A 13 9.255 0.296 0.830 1.00 0.00 C ATOM 183 C PRO A 13 8.748 0.651 -0.550 1.00 0.00 C ATOM 184 O PRO A 13 8.181 -0.213 -1.225 1.00 0.00 O ATOM 185 CB PRO A 13 10.643 -0.362 0.755 1.00 0.00 C ATOM 186 CG PRO A 13 10.370 -1.869 0.803 1.00 0.00 C ATOM 187 CD PRO A 13 9.115 -1.959 1.673 1.00 0.00 C ATOM 0 HA PRO A 13 9.281 1.224 1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.163 -0.084 -0.162 1.00 0.00 H new ATOM 0 HB3 PRO A 13 11.274 -0.048 1.587 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.203 -2.282 -0.192 1.00 0.00 H new ATOM 0 HG3 PRO A 13 11.205 -2.418 1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.506 -2.821 1.398 1.00 0.00 H new ATOM 0 HD3 PRO A 13 9.373 -2.074 2.726 1.00 0.00 H new ATOM 195 N ILE A 14 8.962 1.917 -0.958 1.00 0.00 N ATOM 196 CA ILE A 14 8.748 2.388 -2.299 1.00 0.00 C ATOM 197 C ILE A 14 9.890 3.351 -2.468 1.00 0.00 C ATOM 198 O ILE A 14 10.983 2.962 -2.864 1.00 0.00 O ATOM 199 CB ILE A 14 7.384 3.040 -2.570 1.00 0.00 C ATOM 200 CG1 ILE A 14 6.733 3.694 -1.322 1.00 0.00 C ATOM 201 CG2 ILE A 14 6.462 1.945 -3.149 1.00 0.00 C ATOM 202 CD1 ILE A 14 5.601 4.666 -1.677 1.00 0.00 C ATOM 0 H ILE A 14 9.299 2.645 -0.328 1.00 0.00 H new ATOM 0 HA ILE A 14 8.725 1.567 -3.016 1.00 0.00 H new ATOM 0 HB ILE A 14 7.532 3.863 -3.269 1.00 0.00 H new ATOM 0 HG12 ILE A 14 6.342 2.912 -0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.498 4.227 -0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.479 2.369 -3.356 1.00 0.00 H new ATOM 0 HG22 ILE A 14 6.892 1.558 -4.073 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.363 1.134 -2.427 1.00 0.00 H new ATOM 0 HD11 ILE A 14 5.186 5.091 -0.763 1.00 0.00 H new ATOM 0 HD12 ILE A 14 5.992 5.467 -2.304 1.00 0.00 H new ATOM 0 HD13 ILE A 14 4.819 4.132 -2.217 1.00 0.00 H new ATOM 214 N LEU A 15 9.677 4.635 -2.121 1.00 0.00 N ATOM 215 CA LEU A 15 10.699 5.645 -2.141 1.00 0.00 C ATOM 216 C LEU A 15 11.422 5.557 -0.836 1.00 0.00 C ATOM 217 O LEU A 15 12.634 5.369 -0.793 1.00 0.00 O ATOM 218 CB LEU A 15 10.119 7.073 -2.263 1.00 0.00 C ATOM 219 CG LEU A 15 9.314 7.304 -3.561 1.00 0.00 C ATOM 220 CD1 LEU A 15 8.565 8.649 -3.502 1.00 0.00 C ATOM 221 CD2 LEU A 15 10.198 7.199 -4.822 1.00 0.00 C ATOM 0 H LEU A 15 8.768 4.983 -1.817 1.00 0.00 H new ATOM 0 HA LEU A 15 11.342 5.472 -3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.475 7.269 -1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.936 7.793 -2.219 1.00 0.00 H new ATOM 0 HG LEU A 15 8.575 6.507 -3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.004 8.794 -4.425 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.878 8.646 -2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.283 9.460 -3.383 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.588 7.369 -5.709 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.988 7.949 -4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.643 6.205 -4.873 1.00 0.00 H new ATOM 233 N LYS A 16 10.665 5.709 0.271 1.00 0.00 N ATOM 234 CA LYS A 16 11.202 5.606 1.599 1.00 0.00 C ATOM 235 C LYS A 16 10.443 4.473 2.216 1.00 0.00 C ATOM 236 O LYS A 16 10.968 3.384 2.441 1.00 0.00 O ATOM 237 CB LYS A 16 11.062 6.913 2.431 1.00 0.00 C ATOM 238 CG LYS A 16 11.650 8.166 1.739 1.00 0.00 C ATOM 239 CD LYS A 16 13.154 8.081 1.408 1.00 0.00 C ATOM 240 CE LYS A 16 13.702 9.320 0.676 1.00 0.00 C ATOM 241 NZ LYS A 16 13.005 9.559 -0.618 1.00 0.00 N ATOM 0 H LYS A 16 9.665 5.906 0.244 1.00 0.00 H new ATOM 0 HA LYS A 16 12.278 5.434 1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.006 7.087 2.639 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.558 6.775 3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.099 8.345 0.815 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.483 9.030 2.382 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.713 7.941 2.334 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.331 7.199 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.591 10.196 1.314 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.769 9.191 0.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.491 10.316 -1.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.015 8.687 -1.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.021 9.841 -0.435 1.00 0.00 H new ATOM 255 N ASN A 17 9.147 4.694 2.474 1.00 0.00 N ATOM 256 CA ASN A 17 8.226 3.715 2.969 1.00 0.00 C ATOM 257 C ASN A 17 7.001 4.330 2.401 1.00 0.00 C ATOM 258 O ASN A 17 7.082 5.421 1.830 1.00 0.00 O ATOM 259 CB ASN A 17 8.105 3.634 4.522 1.00 0.00 C ATOM 260 CG ASN A 17 8.721 2.344 5.081 1.00 0.00 C ATOM 261 OD1 ASN A 17 8.182 1.754 6.025 1.00 0.00 O ATOM 262 ND2 ASN A 17 9.873 1.906 4.503 1.00 0.00 N ATOM 0 H ASN A 17 8.713 5.606 2.330 1.00 0.00 H new ATOM 0 HA ASN A 17 8.481 2.688 2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.600 4.496 4.970 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.054 3.687 4.807 1.00 0.00 H new ATOM 0 HD21 ASN A 17 10.326 1.059 4.847 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.283 2.424 3.726 1.00 0.00 H new ATOM 269 N GLY A 18 5.857 3.645 2.525 1.00 0.00 N ATOM 270 CA GLY A 18 4.602 4.129 2.072 1.00 0.00 C ATOM 271 C GLY A 18 3.728 3.185 2.803 1.00 0.00 C ATOM 272 O GLY A 18 4.238 2.325 3.525 1.00 0.00 O ATOM 0 H GLY A 18 5.806 2.722 2.956 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.425 5.169 2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.487 4.061 0.990 1.00 0.00 H new ATOM 276 N LEU A 19 2.409 3.329 2.634 1.00 0.00 N ATOM 277 CA LEU A 19 1.431 2.430 3.144 1.00 0.00 C ATOM 278 C LEU A 19 0.335 2.862 2.232 1.00 0.00 C ATOM 279 O LEU A 19 0.529 3.798 1.450 1.00 0.00 O ATOM 280 CB LEU A 19 1.073 2.665 4.634 1.00 0.00 C ATOM 281 CG LEU A 19 0.379 1.482 5.354 1.00 0.00 C ATOM 282 CD1 LEU A 19 1.301 0.251 5.462 1.00 0.00 C ATOM 283 CD2 LEU A 19 -0.135 1.917 6.738 1.00 0.00 C ATOM 0 H LEU A 19 2.004 4.110 2.117 1.00 0.00 H new ATOM 0 HA LEU A 19 1.705 1.375 3.153 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.988 2.908 5.174 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.423 3.537 4.699 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.477 1.184 4.748 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.774 -0.554 5.973 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.586 -0.079 4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.196 0.515 6.026 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.619 1.072 7.228 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.703 2.258 7.346 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.853 2.729 6.621 1.00 0.00 H new ATOM 295 N CYS A 20 -0.829 2.201 2.278 1.00 0.00 N ATOM 296 CA CYS A 20 -1.884 2.446 1.335 1.00 0.00 C ATOM 297 C CYS A 20 -2.772 3.515 1.869 1.00 0.00 C ATOM 298 O CYS A 20 -2.880 3.688 3.077 1.00 0.00 O ATOM 299 CB CYS A 20 -2.732 1.192 1.108 1.00 0.00 C ATOM 300 SG CYS A 20 -1.744 -0.041 0.232 1.00 0.00 S ATOM 0 H CYS A 20 -1.048 1.488 2.974 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.430 2.742 0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.073 0.791 2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.622 1.440 0.530 1.00 0.00 H new ATOM 305 N CYS A 21 -3.455 4.255 0.965 1.00 0.00 N ATOM 306 CA CYS A 21 -4.278 5.379 1.357 1.00 0.00 C ATOM 307 C CYS A 21 -5.526 4.891 2.056 1.00 0.00 C ATOM 308 O CYS A 21 -6.046 5.558 2.947 1.00 0.00 O ATOM 309 CB CYS A 21 -4.704 6.290 0.175 1.00 0.00 C ATOM 310 SG CYS A 21 -3.339 6.835 -0.907 1.00 0.00 S ATOM 0 H CYS A 21 -3.440 4.078 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.657 5.978 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.437 5.756 -0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.204 7.171 0.577 1.00 0.00 H new ATOM 315 N SER A 22 -6.008 3.687 1.682 1.00 0.00 N ATOM 316 CA SER A 22 -7.148 3.038 2.274 1.00 0.00 C ATOM 317 C SER A 22 -6.712 2.167 3.431 1.00 0.00 C ATOM 318 O SER A 22 -7.542 1.554 4.099 1.00 0.00 O ATOM 319 CB SER A 22 -7.879 2.162 1.229 1.00 0.00 C ATOM 320 OG SER A 22 -6.958 1.490 0.359 1.00 0.00 O ATOM 0 H SER A 22 -5.585 3.139 0.933 1.00 0.00 H new ATOM 0 HA SER A 22 -7.828 3.811 2.634 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.498 1.426 1.741 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.549 2.785 0.637 1.00 0.00 H new ATOM 0 HG SER A 22 -6.760 0.599 0.717 1.00 0.00 H new ATOM 326 N GLY A 23 -5.391 2.099 3.695 1.00 0.00 N ATOM 327 CA GLY A 23 -4.851 1.448 4.859 1.00 0.00 C ATOM 328 C GLY A 23 -4.142 0.196 4.472 1.00 0.00 C ATOM 329 O GLY A 23 -2.917 0.114 4.572 1.00 0.00 O ATOM 0 H GLY A 23 -4.680 2.505 3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.163 2.119 5.372 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.653 1.217 5.560 1.00 0.00 H new ATOM 333 N ALA A 24 -4.904 -0.835 4.043 1.00 0.00 N ATOM 334 CA ALA A 24 -4.397 -2.189 4.019 1.00 0.00 C ATOM 335 C ALA A 24 -3.636 -2.416 2.747 1.00 0.00 C ATOM 336 O ALA A 24 -3.995 -1.874 1.705 1.00 0.00 O ATOM 337 CB ALA A 24 -5.509 -3.254 4.139 1.00 0.00 C ATOM 0 H ALA A 24 -5.865 -0.737 3.714 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.748 -2.299 4.888 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.064 -4.249 4.115 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.043 -3.118 5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.206 -3.148 3.308 1.00 0.00 H new ATOM 343 N CYS A 25 -2.567 -3.233 2.814 1.00 0.00 N ATOM 344 CA CYS A 25 -1.702 -3.521 1.709 1.00 0.00 C ATOM 345 C CYS A 25 -1.621 -5.009 1.800 1.00 0.00 C ATOM 346 O CYS A 25 -1.432 -5.534 2.897 1.00 0.00 O ATOM 347 CB CYS A 25 -0.280 -2.897 1.887 1.00 0.00 C ATOM 348 SG CYS A 25 0.941 -3.359 0.617 1.00 0.00 S ATOM 0 H CYS A 25 -2.294 -3.712 3.672 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.063 -3.124 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.377 -1.811 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.107 -3.190 2.863 1.00 0.00 H new ATOM 353 N VAL A 26 -1.789 -5.711 0.662 1.00 0.00 N ATOM 354 CA VAL A 26 -1.385 -7.081 0.469 1.00 0.00 C ATOM 355 C VAL A 26 -0.585 -6.903 -0.794 1.00 0.00 C ATOM 356 O VAL A 26 0.258 -6.023 -0.830 1.00 0.00 O ATOM 357 CB VAL A 26 -2.538 -8.095 0.483 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.679 -7.770 -0.509 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.012 -9.547 0.386 1.00 0.00 C ATOM 0 H VAL A 26 -2.227 -5.308 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.811 -7.550 1.268 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.020 -8.002 1.456 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.453 -8.534 -0.436 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.106 -6.797 -0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.283 -7.750 -1.524 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.853 -10.240 0.398 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.454 -9.670 -0.542 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.358 -9.755 1.233 1.00 0.00 H new ATOM 369 N GLY A 27 -0.814 -7.616 -1.916 1.00 0.00 N ATOM 370 CA GLY A 27 0.008 -7.382 -3.102 1.00 0.00 C ATOM 371 C GLY A 27 -0.408 -6.115 -3.799 1.00 0.00 C ATOM 372 O GLY A 27 0.241 -5.613 -4.716 1.00 0.00 O ATOM 0 H GLY A 27 -1.535 -8.330 -2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.058 -7.317 -2.815 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.084 -8.226 -3.786 1.00 0.00 H new ATOM 376 N VAL A 28 -1.534 -5.565 -3.338 1.00 0.00 N ATOM 377 CA VAL A 28 -2.218 -4.459 -3.918 1.00 0.00 C ATOM 378 C VAL A 28 -2.784 -3.846 -2.684 1.00 0.00 C ATOM 379 O VAL A 28 -2.841 -4.520 -1.650 1.00 0.00 O ATOM 380 CB VAL A 28 -3.335 -4.819 -4.903 1.00 0.00 C ATOM 381 CG1 VAL A 28 -2.697 -5.237 -6.246 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.249 -5.935 -4.342 1.00 0.00 C ATOM 0 H VAL A 28 -2.001 -5.916 -2.502 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.567 -3.837 -4.532 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.970 -3.947 -5.059 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.482 -5.496 -6.957 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.108 -4.410 -6.642 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.051 -6.100 -6.089 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.030 -6.165 -5.067 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.656 -6.830 -4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.706 -5.598 -3.412 1.00 0.00 H new ATOM 392 N CYS A 29 -3.188 -2.563 -2.764 1.00 0.00 N ATOM 393 CA CYS A 29 -3.810 -1.874 -1.666 1.00 0.00 C ATOM 394 C CYS A 29 -5.237 -2.293 -1.589 1.00 0.00 C ATOM 395 O CYS A 29 -5.912 -2.386 -2.614 1.00 0.00 O ATOM 396 CB CYS A 29 -3.829 -0.349 -1.832 1.00 0.00 C ATOM 397 SG CYS A 29 -2.179 0.361 -1.691 1.00 0.00 S ATOM 0 H CYS A 29 -3.082 -1.993 -3.603 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.228 -2.126 -0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.252 -0.095 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.480 0.091 -1.076 1.00 0.00 H new ATOM 402 N ALA A 30 -5.714 -2.555 -0.359 1.00 0.00 N ATOM 403 CA ALA A 30 -7.034 -3.058 -0.109 1.00 0.00 C ATOM 404 C ALA A 30 -7.642 -2.149 0.913 1.00 0.00 C ATOM 405 O ALA A 30 -7.145 -1.049 1.177 1.00 0.00 O ATOM 406 CB ALA A 30 -7.019 -4.502 0.437 1.00 0.00 C ATOM 0 H ALA A 30 -5.166 -2.413 0.490 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.600 -3.082 -1.040 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.042 -4.836 0.610 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.540 -5.160 -0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.465 -4.531 1.375 1.00 0.00 H new ATOM 412 N ASP A 31 -8.753 -2.595 1.519 1.00 0.00 N ATOM 413 CA ASP A 31 -9.527 -1.822 2.426 1.00 0.00 C ATOM 414 C ASP A 31 -10.250 -2.928 3.122 1.00 0.00 C ATOM 415 O ASP A 31 -10.117 -4.085 2.714 1.00 0.00 O ATOM 416 CB ASP A 31 -10.519 -0.820 1.751 1.00 0.00 C ATOM 417 CG ASP A 31 -11.477 -1.476 0.744 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.015 -1.846 -0.368 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.683 -1.613 1.083 1.00 0.00 O ATOM 0 H ASP A 31 -9.125 -3.533 1.369 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.933 -1.156 3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.105 -0.326 2.526 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.947 -0.045 1.241 1.00 0.00 H new ATOM 424 N LEU A 32 -11.031 -2.577 4.153 1.00 0.00 N ATOM 425 CA LEU A 32 -11.989 -3.399 4.822 1.00 0.00 C ATOM 426 C LEU A 32 -12.917 -2.229 5.187 1.00 0.00 C ATOM 427 O LEU A 32 -12.507 -1.077 4.970 1.00 0.00 O ATOM 428 CB LEU A 32 -11.508 -4.052 6.145 1.00 0.00 C ATOM 429 CG LEU A 32 -10.580 -5.274 5.962 1.00 0.00 C ATOM 430 CD1 LEU A 32 -9.686 -5.484 7.199 1.00 0.00 C ATOM 431 CD2 LEU A 32 -11.361 -6.561 5.625 1.00 0.00 C ATOM 0 H LEU A 32 -10.989 -1.639 4.553 1.00 0.00 H new ATOM 0 HA LEU A 32 -12.340 -4.253 4.242 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -10.984 -3.300 6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -12.381 -4.359 6.721 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.940 -5.055 5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -9.044 -6.351 7.041 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.069 -4.599 7.356 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.312 -5.651 8.076 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -10.663 -7.390 5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.058 -6.786 6.433 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.915 -6.418 4.697 1.00 0.00 H new HETATM 443 N NH2 A 33 -14.111 -2.515 5.764 1.00 0.00 N TER 446 NH2 A 33