USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 10 SER OG : rot -45:sc= 0.0909 USER MOD Single : A 14 GLN : amide:sc= -0.91 K(o=-0.91,f=-6.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.496 USER MOD Single : A 26 LYS NZ :NH3+ -166:sc= -0.0927 (180deg=-0.373) USER MOD Single : A 28 THR OG1 : rot -61:sc= 0.557 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.189 -1.926 -1.002 1.00 0.00 N ATOM 2 CA ARG A 1 10.305 -1.226 -0.043 1.00 0.00 C ATOM 3 C ARG A 1 8.872 -1.219 -0.552 1.00 0.00 C ATOM 4 O ARG A 1 8.595 -0.727 -1.645 1.00 0.00 O ATOM 5 CB ARG A 1 10.771 0.215 0.157 1.00 0.00 C ATOM 6 CG ARG A 1 9.925 1.006 1.144 1.00 0.00 C ATOM 7 CD ARG A 1 10.317 2.475 1.167 1.00 0.00 C ATOM 8 NE ARG A 1 10.167 3.105 -0.147 1.00 0.00 N ATOM 9 CZ ARG A 1 10.181 4.423 -0.351 1.00 0.00 C ATOM 10 NH1 ARG A 1 10.309 5.256 0.673 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.059 4.904 -1.581 1.00 0.00 N ATOM 0 H1 ARG A 1 12.164 -1.923 -0.641 1.00 0.00 H new ATOM 0 H2 ARG A 1 10.866 -2.908 -1.119 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.158 -1.440 -1.921 1.00 0.00 H new ATOM 0 HA ARG A 1 10.350 -1.756 0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.804 0.207 0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 1 10.762 0.726 -0.806 1.00 0.00 H new ATOM 0 HG2 ARG A 1 8.872 0.914 0.877 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.039 0.583 2.142 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.701 3.003 1.894 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.351 2.569 1.498 1.00 0.00 H new ATOM 0 HE ARG A 1 10.044 2.497 -0.957 1.00 0.00 H new ATOM 0 HH11 ARG A 1 10.397 4.889 1.621 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.319 6.263 0.513 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.955 4.266 -2.370 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.070 5.912 -1.738 1.00 0.00 H new ATOM 27 N CYS A 2 7.965 -1.753 0.246 1.00 0.00 N ATOM 28 CA CYS A 2 6.554 -1.755 -0.104 1.00 0.00 C ATOM 29 C CYS A 2 5.709 -2.109 1.105 1.00 0.00 C ATOM 30 O CYS A 2 6.190 -2.722 2.059 1.00 0.00 O ATOM 31 CB CYS A 2 6.265 -2.736 -1.248 1.00 0.00 C ATOM 32 SG CYS A 2 6.329 -4.500 -0.785 1.00 0.00 S ATOM 0 H CYS A 2 8.179 -2.191 1.142 1.00 0.00 H new ATOM 0 HA CYS A 2 6.295 -0.751 -0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.277 -2.518 -1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.984 -2.559 -2.048 1.00 0.00 H new ATOM 37 N LEU A 3 4.458 -1.696 1.063 1.00 0.00 N ATOM 38 CA LEU A 3 3.502 -1.995 2.109 1.00 0.00 C ATOM 39 C LEU A 3 2.842 -3.343 1.850 1.00 0.00 C ATOM 40 O LEU A 3 2.514 -3.669 0.708 1.00 0.00 O ATOM 41 CB LEU A 3 2.450 -0.893 2.153 1.00 0.00 C ATOM 42 CG LEU A 3 2.969 0.487 2.565 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.884 1.536 2.403 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.474 0.468 3.999 1.00 0.00 C ATOM 0 H LEU A 3 4.075 -1.141 0.298 1.00 0.00 H new ATOM 0 HA LEU A 3 4.017 -2.044 3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.991 -0.812 1.168 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.664 -1.190 2.847 1.00 0.00 H new ATOM 0 HG LEU A 3 3.802 0.744 1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.272 2.510 2.701 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.568 1.575 1.361 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.031 1.278 3.031 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.838 1.459 4.270 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.661 0.185 4.667 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.286 -0.254 4.089 1.00 0.00 H new ATOM 56 N HIS A 4 2.662 -4.121 2.906 1.00 0.00 N ATOM 57 CA HIS A 4 2.082 -5.455 2.787 1.00 0.00 C ATOM 58 C HIS A 4 0.555 -5.383 2.767 1.00 0.00 C ATOM 59 O HIS A 4 -0.025 -4.302 2.879 1.00 0.00 O ATOM 60 CB HIS A 4 2.559 -6.358 3.939 1.00 0.00 C ATOM 61 CG HIS A 4 1.838 -6.151 5.241 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.240 -7.176 5.941 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.631 -5.034 5.969 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.696 -6.695 7.042 1.00 0.00 C ATOM 65 NE2 HIS A 4 0.919 -5.396 7.085 1.00 0.00 N ATOM 0 H HIS A 4 2.909 -3.853 3.859 1.00 0.00 H new ATOM 0 HA HIS A 4 2.418 -5.887 1.845 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.444 -7.399 3.638 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.624 -6.188 4.098 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.965 -4.038 5.719 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.159 -7.268 7.783 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.613 -4.765 7.825 1.00 0.00 H new ATOM 74 N ALA A 5 -0.087 -6.535 2.640 1.00 0.00 N ATOM 75 CA ALA A 5 -1.537 -6.610 2.636 1.00 0.00 C ATOM 76 C ALA A 5 -2.098 -6.269 4.006 1.00 0.00 C ATOM 77 O ALA A 5 -1.807 -6.939 5.000 1.00 0.00 O ATOM 78 CB ALA A 5 -2.001 -7.988 2.205 1.00 0.00 C ATOM 0 H ALA A 5 0.380 -7.436 2.538 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.911 -5.879 1.919 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.090 -8.023 2.209 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.635 -8.197 1.200 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.612 -8.736 2.896 1.00 0.00 H new ATOM 84 N GLY A 6 -2.898 -5.223 4.045 1.00 0.00 N ATOM 85 CA GLY A 6 -3.465 -4.758 5.292 1.00 0.00 C ATOM 86 C GLY A 6 -2.822 -3.469 5.756 1.00 0.00 C ATOM 87 O GLY A 6 -2.925 -3.096 6.925 1.00 0.00 O ATOM 0 H GLY A 6 -3.170 -4.679 3.226 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.537 -4.606 5.169 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.337 -5.524 6.057 1.00 0.00 H new ATOM 91 N ALA A 7 -2.141 -2.795 4.839 1.00 0.00 N ATOM 92 CA ALA A 7 -1.522 -1.506 5.143 1.00 0.00 C ATOM 93 C ALA A 7 -2.399 -0.392 4.613 1.00 0.00 C ATOM 94 O ALA A 7 -3.330 -0.652 3.878 1.00 0.00 O ATOM 95 CB ALA A 7 -0.130 -1.434 4.541 1.00 0.00 C ATOM 0 H ALA A 7 -2.002 -3.116 3.881 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.425 -1.395 6.223 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.318 -0.469 4.776 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.487 -2.231 4.955 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.195 -1.551 3.459 1.00 0.00 H new ATOM 101 N ALA A 8 -2.125 0.836 5.002 1.00 0.00 N ATOM 102 CA ALA A 8 -2.915 1.966 4.526 1.00 0.00 C ATOM 103 C ALA A 8 -2.311 2.586 3.272 1.00 0.00 C ATOM 104 O ALA A 8 -1.148 2.988 3.266 1.00 0.00 O ATOM 105 CB ALA A 8 -3.060 3.020 5.607 1.00 0.00 C ATOM 0 H ALA A 8 -1.369 1.082 5.641 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.903 1.582 4.273 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.653 3.852 5.227 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.558 2.586 6.474 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.073 3.381 5.898 1.00 0.00 H new ATOM 111 N CYS A 9 -3.112 2.671 2.219 1.00 0.00 N ATOM 112 CA CYS A 9 -2.681 3.302 0.978 1.00 0.00 C ATOM 113 C CYS A 9 -3.831 4.060 0.338 1.00 0.00 C ATOM 114 O CYS A 9 -4.996 3.809 0.642 1.00 0.00 O ATOM 115 CB CYS A 9 -2.160 2.270 -0.013 1.00 0.00 C ATOM 116 SG CYS A 9 -1.216 2.975 -1.406 1.00 0.00 S ATOM 0 H CYS A 9 -4.066 2.310 2.199 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.877 3.994 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.525 1.561 0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.004 1.706 -0.410 1.00 0.00 H new ATOM 121 N SER A 10 -3.487 4.968 -0.567 1.00 0.00 N ATOM 122 CA SER A 10 -4.449 5.864 -1.212 1.00 0.00 C ATOM 123 C SER A 10 -4.969 6.872 -0.193 1.00 0.00 C ATOM 124 O SER A 10 -5.936 7.596 -0.437 1.00 0.00 O ATOM 125 CB SER A 10 -5.611 5.079 -1.836 1.00 0.00 C ATOM 126 OG SER A 10 -6.311 5.857 -2.796 1.00 0.00 O ATOM 0 H SER A 10 -2.526 5.107 -0.879 1.00 0.00 H new ATOM 0 HA SER A 10 -3.943 6.395 -2.018 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.228 4.175 -2.309 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.299 4.762 -1.052 1.00 0.00 H new ATOM 0 HG SER A 10 -6.470 6.755 -2.436 1.00 0.00 H new ATOM 132 N GLY A 11 -4.310 6.906 0.954 1.00 0.00 N ATOM 133 CA GLY A 11 -4.661 7.842 1.995 1.00 0.00 C ATOM 134 C GLY A 11 -3.932 9.160 1.829 1.00 0.00 C ATOM 135 O GLY A 11 -3.368 9.421 0.761 1.00 0.00 O ATOM 0 H GLY A 11 -3.528 6.292 1.182 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.737 8.016 1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.421 7.412 2.968 1.00 0.00 H new ATOM 139 N PRO A 12 -3.935 10.023 2.859 1.00 0.00 N ATOM 140 CA PRO A 12 -3.219 11.295 2.816 1.00 0.00 C ATOM 141 C PRO A 12 -1.722 11.070 2.643 1.00 0.00 C ATOM 142 O PRO A 12 -1.258 9.951 2.867 1.00 0.00 O ATOM 143 CB PRO A 12 -3.523 11.950 4.167 1.00 0.00 C ATOM 144 CG PRO A 12 -3.963 10.836 5.052 1.00 0.00 C ATOM 145 CD PRO A 12 -4.589 9.802 4.156 1.00 0.00 C ATOM 0 HA PRO A 12 -3.528 11.917 1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.641 12.448 4.570 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.301 12.707 4.071 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.118 10.416 5.597 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.678 11.190 5.795 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.413 8.792 4.526 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.669 9.933 4.087 1.00 0.00 H new ATOM 153 N ILE A 13 -0.997 12.137 2.289 1.00 0.00 N ATOM 154 CA ILE A 13 0.403 12.071 1.813 1.00 0.00 C ATOM 155 C ILE A 13 1.099 10.738 2.127 1.00 0.00 C ATOM 156 O ILE A 13 1.558 10.477 3.245 1.00 0.00 O ATOM 157 CB ILE A 13 1.249 13.248 2.353 1.00 0.00 C ATOM 158 CG1 ILE A 13 2.689 13.155 1.820 1.00 0.00 C ATOM 159 CG2 ILE A 13 1.216 13.294 3.875 1.00 0.00 C ATOM 160 CD1 ILE A 13 3.637 14.157 2.443 1.00 0.00 C ATOM 0 H ILE A 13 -1.365 13.088 2.323 1.00 0.00 H new ATOM 0 HA ILE A 13 0.336 12.148 0.728 1.00 0.00 H new ATOM 0 HB ILE A 13 0.815 14.182 1.995 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.069 12.149 2.000 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.677 13.303 0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.819 14.131 4.227 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.187 13.420 4.213 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.618 12.363 4.276 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.632 14.030 2.017 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.282 15.168 2.241 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.680 13.996 3.520 1.00 0.00 H new ATOM 172 N GLN A 14 1.144 9.886 1.122 1.00 0.00 N ATOM 173 CA GLN A 14 1.713 8.564 1.265 1.00 0.00 C ATOM 174 C GLN A 14 2.422 8.163 -0.004 1.00 0.00 C ATOM 175 O GLN A 14 1.825 7.559 -0.898 1.00 0.00 O ATOM 176 CB GLN A 14 0.627 7.531 1.589 1.00 0.00 C ATOM 177 CG GLN A 14 1.125 6.090 1.551 1.00 0.00 C ATOM 178 CD GLN A 14 0.404 5.262 0.498 1.00 0.00 C ATOM 179 OE1 GLN A 14 -0.757 5.523 0.185 1.00 0.00 O ATOM 180 NE2 GLN A 14 1.090 4.273 -0.068 1.00 0.00 N ATOM 0 H GLN A 14 0.789 10.091 0.188 1.00 0.00 H new ATOM 0 HA GLN A 14 2.426 8.593 2.089 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.222 7.741 2.579 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.192 7.642 0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.196 6.082 1.347 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.984 5.632 2.530 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.051 4.089 0.220 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.655 3.699 -0.790 1.00 0.00 H new ATOM 189 N LYS A 15 3.671 8.542 -0.134 1.00 0.00 N ATOM 190 CA LYS A 15 4.458 7.967 -1.189 1.00 0.00 C ATOM 191 C LYS A 15 5.220 6.775 -0.639 1.00 0.00 C ATOM 192 O LYS A 15 6.267 6.936 -0.018 1.00 0.00 O ATOM 193 CB LYS A 15 5.413 9.016 -1.760 1.00 0.00 C ATOM 194 CG LYS A 15 4.709 10.080 -2.582 1.00 0.00 C ATOM 195 CD LYS A 15 5.700 10.983 -3.297 1.00 0.00 C ATOM 196 CE LYS A 15 4.983 12.046 -4.107 1.00 0.00 C ATOM 197 NZ LYS A 15 5.924 12.856 -4.922 1.00 0.00 N ATOM 0 H LYS A 15 4.148 9.223 0.457 1.00 0.00 H new ATOM 0 HA LYS A 15 3.811 7.630 -1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.949 9.495 -0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.158 8.520 -2.382 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.057 9.603 -3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.072 10.680 -1.932 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.356 11.458 -2.568 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.333 10.386 -3.954 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.253 11.571 -4.762 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.429 12.701 -3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.392 13.570 -5.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.606 13.331 -4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.434 12.235 -5.582 1.00 0.00 H new ATOM 211 N ILE A 16 4.706 5.597 -0.975 1.00 0.00 N ATOM 212 CA ILE A 16 5.253 4.285 -0.630 1.00 0.00 C ATOM 213 C ILE A 16 4.408 3.255 -1.360 1.00 0.00 C ATOM 214 O ILE A 16 3.298 2.964 -0.921 1.00 0.00 O ATOM 215 CB ILE A 16 5.179 3.913 0.878 1.00 0.00 C ATOM 216 CG1 ILE A 16 5.971 4.883 1.747 1.00 0.00 C ATOM 217 CG2 ILE A 16 5.689 2.490 1.087 1.00 0.00 C ATOM 218 CD1 ILE A 16 6.114 4.444 3.187 1.00 0.00 C ATOM 0 H ILE A 16 3.850 5.525 -1.525 1.00 0.00 H new ATOM 0 HA ILE A 16 6.308 4.307 -0.903 1.00 0.00 H new ATOM 0 HB ILE A 16 4.134 3.979 1.182 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.964 5.012 1.317 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.484 5.858 1.722 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.634 2.236 2.146 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.074 1.795 0.515 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.723 2.421 0.750 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.690 5.187 3.739 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.126 4.343 3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.629 3.484 3.225 1.00 0.00 H new ATOM 230 N PRO A 17 4.869 2.696 -2.470 1.00 0.00 N ATOM 231 CA PRO A 17 4.057 1.743 -3.215 1.00 0.00 C ATOM 232 C PRO A 17 3.902 0.436 -2.446 1.00 0.00 C ATOM 233 O PRO A 17 4.877 -0.109 -1.933 1.00 0.00 O ATOM 234 CB PRO A 17 4.846 1.532 -4.510 1.00 0.00 C ATOM 235 CG PRO A 17 6.258 1.862 -4.158 1.00 0.00 C ATOM 236 CD PRO A 17 6.195 2.907 -3.073 1.00 0.00 C ATOM 0 HA PRO A 17 3.042 2.099 -3.393 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.757 0.505 -4.864 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.477 2.177 -5.307 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.789 0.975 -3.812 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.797 2.238 -5.028 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.994 2.776 -2.343 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.296 3.914 -3.479 1.00 0.00 H new ATOM 244 N CYS A 18 2.678 -0.057 -2.342 1.00 0.00 N ATOM 245 CA CYS A 18 2.439 -1.309 -1.646 1.00 0.00 C ATOM 246 C CYS A 18 2.694 -2.482 -2.569 1.00 0.00 C ATOM 247 O CYS A 18 2.577 -2.356 -3.792 1.00 0.00 O ATOM 248 CB CYS A 18 0.993 -1.400 -1.162 1.00 0.00 C ATOM 249 SG CYS A 18 0.344 0.106 -0.380 1.00 0.00 S ATOM 0 H CYS A 18 1.843 0.386 -2.726 1.00 0.00 H new ATOM 0 HA CYS A 18 3.117 -1.340 -0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.358 -1.652 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.916 -2.222 -0.450 1.00 0.00 H new ATOM 254 N CYS A 19 3.050 -3.623 -1.998 1.00 0.00 N ATOM 255 CA CYS A 19 3.005 -4.847 -2.769 1.00 0.00 C ATOM 256 C CYS A 19 1.576 -5.350 -2.685 1.00 0.00 C ATOM 257 O CYS A 19 1.242 -6.249 -1.909 1.00 0.00 O ATOM 258 CB CYS A 19 3.991 -5.883 -2.211 1.00 0.00 C ATOM 259 SG CYS A 19 5.752 -5.467 -2.477 1.00 0.00 S ATOM 0 H CYS A 19 3.364 -3.723 -1.033 1.00 0.00 H new ATOM 0 HA CYS A 19 3.297 -4.672 -3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.814 -5.996 -1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.784 -6.849 -2.672 1.00 0.00 H new ATOM 264 N GLY A 20 0.743 -4.715 -3.487 1.00 0.00 N ATOM 265 CA GLY A 20 -0.678 -4.938 -3.454 1.00 0.00 C ATOM 266 C GLY A 20 -1.374 -3.909 -4.312 1.00 0.00 C ATOM 267 O GLY A 20 -0.713 -3.074 -4.933 1.00 0.00 O ATOM 0 H GLY A 20 1.040 -4.028 -4.180 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.907 -5.941 -3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.042 -4.877 -2.428 1.00 0.00 H new ATOM 271 N THR A 21 -2.690 -3.949 -4.352 1.00 0.00 N ATOM 272 CA THR A 21 -3.448 -2.858 -4.930 1.00 0.00 C ATOM 273 C THR A 21 -3.828 -1.871 -3.831 1.00 0.00 C ATOM 274 O THR A 21 -4.387 -2.258 -2.807 1.00 0.00 O ATOM 275 CB THR A 21 -4.722 -3.361 -5.625 1.00 0.00 C ATOM 276 OG1 THR A 21 -4.383 -4.301 -6.653 1.00 0.00 O ATOM 277 CG2 THR A 21 -5.512 -2.208 -6.223 1.00 0.00 C ATOM 0 H THR A 21 -3.254 -4.720 -3.994 1.00 0.00 H new ATOM 0 HA THR A 21 -2.824 -2.371 -5.679 1.00 0.00 H new ATOM 0 HB THR A 21 -5.344 -3.851 -4.876 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.201 -4.618 -7.089 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.408 -2.594 -6.708 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.798 -1.514 -5.433 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.897 -1.688 -6.958 1.00 0.00 H new ATOM 285 N CYS A 22 -3.491 -0.610 -4.020 1.00 0.00 N ATOM 286 CA CYS A 22 -3.873 0.421 -3.090 1.00 0.00 C ATOM 287 C CYS A 22 -5.369 0.700 -3.200 1.00 0.00 C ATOM 288 O CYS A 22 -5.819 1.404 -4.105 1.00 0.00 O ATOM 289 CB CYS A 22 -3.054 1.663 -3.391 1.00 0.00 C ATOM 290 SG CYS A 22 -1.326 1.557 -2.846 1.00 0.00 S ATOM 0 H CYS A 22 -2.949 -0.279 -4.818 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.677 0.102 -2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.075 1.848 -4.465 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.524 2.521 -2.910 1.00 0.00 H new ATOM 295 N SER A 23 -6.132 0.126 -2.281 1.00 0.00 N ATOM 296 CA SER A 23 -7.574 0.158 -2.342 1.00 0.00 C ATOM 297 C SER A 23 -8.197 0.372 -0.962 1.00 0.00 C ATOM 298 O SER A 23 -7.902 -0.364 -0.025 1.00 0.00 O ATOM 299 CB SER A 23 -8.046 -1.166 -2.933 1.00 0.00 C ATOM 300 OG SER A 23 -7.830 -1.199 -4.333 1.00 0.00 O ATOM 0 H SER A 23 -5.761 -0.374 -1.473 1.00 0.00 H new ATOM 0 HA SER A 23 -7.889 0.996 -2.964 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.514 -1.991 -2.459 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.106 -1.307 -2.721 1.00 0.00 H new ATOM 0 HG SER A 23 -8.138 -2.057 -4.691 1.00 0.00 H new ATOM 306 N ARG A 24 -9.042 1.399 -0.848 1.00 0.00 N ATOM 307 CA ARG A 24 -9.837 1.649 0.364 1.00 0.00 C ATOM 308 C ARG A 24 -8.956 1.958 1.571 1.00 0.00 C ATOM 309 O ARG A 24 -9.254 1.515 2.682 1.00 0.00 O ATOM 310 CB ARG A 24 -10.709 0.434 0.701 1.00 0.00 C ATOM 311 CG ARG A 24 -11.564 -0.066 -0.447 1.00 0.00 C ATOM 312 CD ARG A 24 -12.233 -1.378 -0.085 1.00 0.00 C ATOM 313 NE ARG A 24 -12.926 -1.974 -1.222 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.206 -3.272 -1.325 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.868 -4.107 -0.350 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.819 -3.733 -2.407 1.00 0.00 N ATOM 0 H ARG A 24 -9.197 2.082 -1.590 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.463 2.516 0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.064 -0.378 1.037 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.360 0.691 1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.321 0.678 -0.694 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.947 -0.200 -1.335 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.483 -2.076 0.288 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.943 -1.211 0.725 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.213 -1.360 -1.984 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.393 -3.755 0.481 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.084 -5.101 -0.432 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.075 -3.094 -3.159 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.034 -4.727 -2.487 1.00 0.00 H new ATOM 330 N ARG A 25 -7.878 2.715 1.360 1.00 0.00 N ATOM 331 CA ARG A 25 -6.906 2.976 2.418 1.00 0.00 C ATOM 332 C ARG A 25 -6.266 1.685 2.893 1.00 0.00 C ATOM 333 O ARG A 25 -5.830 1.575 4.037 1.00 0.00 O ATOM 334 CB ARG A 25 -7.528 3.728 3.596 1.00 0.00 C ATOM 335 CG ARG A 25 -7.343 5.229 3.510 1.00 0.00 C ATOM 336 CD ARG A 25 -8.044 5.939 4.653 1.00 0.00 C ATOM 337 NE ARG A 25 -7.984 7.390 4.507 1.00 0.00 N ATOM 338 CZ ARG A 25 -8.025 8.245 5.525 1.00 0.00 C ATOM 339 NH1 ARG A 25 -8.126 7.798 6.771 1.00 0.00 N ATOM 340 NH2 ARG A 25 -7.971 9.547 5.294 1.00 0.00 N ATOM 0 H ARG A 25 -7.658 3.156 0.467 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.133 3.615 1.992 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.593 3.502 3.642 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.085 3.366 4.524 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.280 5.468 3.529 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.734 5.592 2.560 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.086 5.621 4.695 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.584 5.649 5.598 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.906 7.773 3.565 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.172 6.795 6.951 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.157 8.458 7.548 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.898 9.893 4.337 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.002 10.205 6.073 1.00 0.00 H new ATOM 354 N LYS A 26 -6.212 0.706 2.001 1.00 0.00 N ATOM 355 CA LYS A 26 -5.585 -0.566 2.304 1.00 0.00 C ATOM 356 C LYS A 26 -4.728 -1.023 1.137 1.00 0.00 C ATOM 357 O LYS A 26 -5.107 -0.880 -0.021 1.00 0.00 O ATOM 358 CB LYS A 26 -6.631 -1.642 2.604 1.00 0.00 C ATOM 359 CG LYS A 26 -7.677 -1.226 3.623 1.00 0.00 C ATOM 360 CD LYS A 26 -8.761 -2.279 3.778 1.00 0.00 C ATOM 361 CE LYS A 26 -9.790 -1.871 4.821 1.00 0.00 C ATOM 362 NZ LYS A 26 -9.170 -1.623 6.150 1.00 0.00 N ATOM 0 H LYS A 26 -6.597 0.772 1.059 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.962 -0.423 3.187 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.133 -1.914 1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.123 -2.536 2.966 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.198 -1.053 4.586 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.128 -0.282 3.317 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.256 -2.437 2.820 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.309 -3.229 4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.306 -0.970 4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.543 -2.654 4.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.912 -1.582 6.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.508 -2.394 6.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.655 -0.720 6.130 1.00 0.00 H new ATOM 376 N CYS A 27 -3.560 -1.535 1.446 1.00 0.00 N ATOM 377 CA CYS A 27 -2.767 -2.235 0.472 1.00 0.00 C ATOM 378 C CYS A 27 -3.268 -3.662 0.430 1.00 0.00 C ATOM 379 O CYS A 27 -3.224 -4.357 1.450 1.00 0.00 O ATOM 380 CB CYS A 27 -1.293 -2.200 0.854 1.00 0.00 C ATOM 381 SG CYS A 27 -0.663 -0.538 1.269 1.00 0.00 S ATOM 0 H CYS A 27 -3.138 -1.477 2.373 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.860 -1.764 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.135 -2.859 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.706 -2.602 0.028 1.00 0.00 H new ATOM 386 N THR A 28 -3.761 -4.075 -0.728 1.00 0.00 N ATOM 387 CA THR A 28 -4.490 -5.330 -0.854 1.00 0.00 C ATOM 388 C THR A 28 -3.716 -6.340 -1.702 1.00 0.00 C ATOM 389 O THR A 28 -3.565 -6.111 -2.922 1.00 0.00 O ATOM 390 CB THR A 28 -5.902 -5.096 -1.458 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.807 -4.434 -2.725 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.767 -4.254 -0.529 1.00 0.00 C ATOM 393 OXT THR A 28 -3.268 -7.364 -1.147 1.00 0.00 O ATOM 0 H THR A 28 -3.669 -3.555 -1.601 1.00 0.00 H new ATOM 0 HA THR A 28 -4.604 -5.741 0.149 1.00 0.00 H new ATOM 0 HB THR A 28 -6.363 -6.075 -1.588 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.376 -3.562 -2.607 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.749 -4.108 -0.979 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.879 -4.766 0.427 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.293 -3.286 -0.369 1.00 0.00 H new TER 401 THR A 28