USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 246 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 NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -176:sc= 0 (180deg=-0.0213) USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= -0.0487 (180deg=-0.307) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -1.08 K(o=-1.1,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 27 THR OG1 : rot -38:sc= 0.269 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.718 -1.912 2.538 1.00 4.50 N ATOM 2 CA MET A 1 13.690 -1.521 1.550 1.00 3.96 C ATOM 3 C MET A 1 13.647 -0.010 1.397 1.00 2.83 C ATOM 4 O MET A 1 13.284 0.711 2.331 1.00 3.15 O ATOM 5 CB MET A 1 12.312 -2.032 1.981 1.00 4.62 C ATOM 6 CG MET A 1 12.146 -3.532 1.834 1.00 5.46 C ATOM 7 SD MET A 1 12.214 -4.073 0.112 1.00 6.29 S ATOM 8 CE MET A 1 12.078 -5.847 0.311 1.00 7.14 C ATOM 0 H1 MET A 1 14.782 -2.949 2.581 1.00 4.50 H new ATOM 0 H2 MET A 1 15.639 -1.520 2.255 1.00 4.50 H new ATOM 0 H3 MET A 1 14.458 -1.542 3.475 1.00 4.50 H new ATOM 0 HA MET A 1 13.953 -1.969 0.591 1.00 3.96 H new ATOM 0 HB2 MET A 1 12.141 -1.757 3.022 1.00 4.62 H new ATOM 0 HB3 MET A 1 11.547 -1.531 1.389 1.00 4.62 H new ATOM 0 HG2 MET A 1 12.928 -4.038 2.401 1.00 5.46 H new ATOM 0 HG3 MET A 1 11.192 -3.833 2.268 1.00 5.46 H new ATOM 0 HE1 MET A 1 12.105 -6.326 -0.668 1.00 7.14 H new ATOM 0 HE2 MET A 1 12.909 -6.210 0.916 1.00 7.14 H new ATOM 0 HE3 MET A 1 11.137 -6.086 0.807 1.00 7.14 H new ATOM 20 N LYS A 2 14.037 0.468 0.222 1.00 2.07 N ATOM 21 CA LYS A 2 13.960 1.890 -0.088 1.00 1.44 C ATOM 22 C LYS A 2 12.500 2.340 -0.214 1.00 1.07 C ATOM 23 O LYS A 2 12.079 3.257 0.490 1.00 1.15 O ATOM 24 CB LYS A 2 14.737 2.225 -1.370 1.00 2.11 C ATOM 25 CG LYS A 2 14.575 3.673 -1.803 1.00 2.75 C ATOM 26 CD LYS A 2 15.311 3.960 -3.099 1.00 3.31 C ATOM 27 CE LYS A 2 15.155 5.415 -3.513 1.00 4.33 C ATOM 28 NZ LYS A 2 15.697 6.349 -2.486 1.00 4.97 N ATOM 0 H LYS A 2 14.410 -0.108 -0.532 1.00 2.07 H new ATOM 0 HA LYS A 2 14.421 2.434 0.737 1.00 1.44 H new ATOM 0 HB2 LYS A 2 15.795 2.015 -1.212 1.00 2.11 H new ATOM 0 HB3 LYS A 2 14.399 1.571 -2.174 1.00 2.11 H new ATOM 0 HG2 LYS A 2 13.516 3.898 -1.929 1.00 2.75 H new ATOM 0 HG3 LYS A 2 14.950 4.331 -1.019 1.00 2.75 H new ATOM 0 HD2 LYS A 2 16.369 3.725 -2.979 1.00 3.31 H new ATOM 0 HD3 LYS A 2 14.929 3.312 -3.888 1.00 3.31 H new ATOM 0 HE2 LYS A 2 15.669 5.580 -4.460 1.00 4.33 H new ATOM 0 HE3 LYS A 2 14.100 5.633 -3.681 1.00 4.33 H new ATOM 0 HZ1 LYS A 2 15.775 7.304 -2.891 1.00 4.97 H new ATOM 0 HZ2 LYS A 2 15.058 6.372 -1.666 1.00 4.97 H new ATOM 0 HZ3 LYS A 2 16.637 6.024 -2.183 1.00 4.97 H new ATOM 42 N PRO A 3 11.698 1.710 -1.102 1.00 0.85 N ATOM 43 CA PRO A 3 10.295 2.072 -1.260 1.00 0.57 C ATOM 44 C PRO A 3 9.421 1.460 -0.177 1.00 0.42 C ATOM 45 O PRO A 3 9.894 0.719 0.688 1.00 0.58 O ATOM 46 CB PRO A 3 9.941 1.491 -2.628 1.00 0.65 C ATOM 47 CG PRO A 3 10.804 0.287 -2.752 1.00 1.14 C ATOM 48 CD PRO A 3 12.080 0.608 -2.019 1.00 1.08 C ATOM 0 HA PRO A 3 10.132 3.147 -1.182 1.00 0.57 H new ATOM 0 HB2 PRO A 3 8.884 1.230 -2.688 1.00 0.65 H new ATOM 0 HB3 PRO A 3 10.139 2.206 -3.427 1.00 0.65 H new ATOM 0 HG2 PRO A 3 10.317 -0.587 -2.321 1.00 1.14 H new ATOM 0 HG3 PRO A 3 11.003 0.057 -3.799 1.00 1.14 H new ATOM 0 HD2 PRO A 3 12.454 -0.257 -1.470 1.00 1.08 H new ATOM 0 HD3 PRO A 3 12.869 0.915 -2.706 1.00 1.08 H new ATOM 56 N TYR A 4 8.148 1.785 -0.225 1.00 0.26 N ATOM 57 CA TYR A 4 7.184 1.261 0.714 1.00 0.19 C ATOM 58 C TYR A 4 6.430 0.117 0.062 1.00 0.15 C ATOM 59 O TYR A 4 5.872 0.268 -1.018 1.00 0.21 O ATOM 60 CB TYR A 4 6.236 2.373 1.163 1.00 0.27 C ATOM 61 CG TYR A 4 6.908 3.407 2.036 1.00 0.46 C ATOM 62 CD1 TYR A 4 7.763 4.360 1.492 1.00 0.56 C ATOM 63 CD2 TYR A 4 6.702 3.418 3.409 1.00 0.68 C ATOM 64 CE1 TYR A 4 8.392 5.292 2.295 1.00 0.76 C ATOM 65 CE2 TYR A 4 7.323 4.351 4.216 1.00 0.88 C ATOM 66 CZ TYR A 4 8.169 5.283 3.656 1.00 0.91 C ATOM 67 OH TYR A 4 8.796 6.205 4.463 1.00 1.11 O ATOM 0 H TYR A 4 7.753 2.421 -0.918 1.00 0.26 H new ATOM 0 HA TYR A 4 7.691 0.882 1.601 1.00 0.19 H new ATOM 0 HB2 TYR A 4 5.819 2.864 0.284 1.00 0.27 H new ATOM 0 HB3 TYR A 4 5.401 1.933 1.708 1.00 0.27 H new ATOM 0 HD1 TYR A 4 7.938 4.372 0.426 1.00 0.56 H new ATOM 0 HD2 TYR A 4 6.045 2.685 3.853 1.00 0.68 H new ATOM 0 HE1 TYR A 4 9.055 6.024 1.859 1.00 0.76 H new ATOM 0 HE2 TYR A 4 7.146 4.350 5.281 1.00 0.88 H new ATOM 0 HH TYR A 4 8.528 6.060 5.395 1.00 1.11 H new ATOM 77 N VAL A 5 6.447 -1.034 0.698 1.00 0.22 N ATOM 78 CA VAL A 5 5.898 -2.231 0.097 1.00 0.18 C ATOM 79 C VAL A 5 4.536 -2.586 0.680 1.00 0.14 C ATOM 80 O VAL A 5 4.262 -2.346 1.857 1.00 0.19 O ATOM 81 CB VAL A 5 6.856 -3.425 0.259 1.00 0.25 C ATOM 82 CG1 VAL A 5 8.225 -3.085 -0.308 1.00 0.35 C ATOM 83 CG2 VAL A 5 6.971 -3.854 1.716 1.00 0.30 C ATOM 0 H VAL A 5 6.835 -1.167 1.632 1.00 0.22 H new ATOM 0 HA VAL A 5 5.772 -2.017 -0.964 1.00 0.18 H new ATOM 0 HB VAL A 5 6.442 -4.264 -0.300 1.00 0.25 H new ATOM 0 HG11 VAL A 5 8.892 -3.939 -0.186 1.00 0.35 H new ATOM 0 HG12 VAL A 5 8.131 -2.846 -1.367 1.00 0.35 H new ATOM 0 HG13 VAL A 5 8.635 -2.226 0.223 1.00 0.35 H new ATOM 0 HG21 VAL A 5 7.655 -4.699 1.794 1.00 0.30 H new ATOM 0 HG22 VAL A 5 7.351 -3.024 2.311 1.00 0.30 H new ATOM 0 HG23 VAL A 5 5.989 -4.147 2.088 1.00 0.30 H new ATOM 93 N CYS A 6 3.685 -3.150 -0.165 1.00 0.12 N ATOM 94 CA CYS A 6 2.359 -3.574 0.244 1.00 0.13 C ATOM 95 C CYS A 6 2.444 -4.836 1.082 1.00 0.16 C ATOM 96 O CYS A 6 3.062 -5.820 0.681 1.00 0.20 O ATOM 97 CB CYS A 6 1.480 -3.837 -0.973 1.00 0.13 C ATOM 98 SG CYS A 6 -0.257 -4.125 -0.575 1.00 0.21 S ATOM 0 H CYS A 6 3.895 -3.325 -1.148 1.00 0.12 H new ATOM 0 HA CYS A 6 1.917 -2.774 0.838 1.00 0.13 H new ATOM 0 HB2 CYS A 6 1.551 -2.986 -1.650 1.00 0.13 H new ATOM 0 HB3 CYS A 6 1.868 -4.704 -1.508 1.00 0.13 H new ATOM 103 N ILE A 7 1.782 -4.809 2.221 1.00 0.21 N ATOM 104 CA ILE A 7 1.812 -5.904 3.158 1.00 0.27 C ATOM 105 C ILE A 7 0.869 -7.012 2.692 1.00 0.25 C ATOM 106 O ILE A 7 1.027 -8.180 3.046 1.00 0.32 O ATOM 107 CB ILE A 7 1.391 -5.416 4.570 1.00 0.36 C ATOM 108 CG1 ILE A 7 2.336 -4.322 5.100 1.00 0.49 C ATOM 109 CG2 ILE A 7 1.350 -6.570 5.545 1.00 0.46 C ATOM 110 CD1 ILE A 7 2.114 -2.951 4.488 1.00 0.67 C ATOM 0 H ILE A 7 1.207 -4.022 2.520 1.00 0.21 H new ATOM 0 HA ILE A 7 2.829 -6.294 3.209 1.00 0.27 H new ATOM 0 HB ILE A 7 0.393 -4.988 4.477 1.00 0.36 H new ATOM 0 HG12 ILE A 7 2.216 -4.248 6.181 1.00 0.49 H new ATOM 0 HG13 ILE A 7 3.366 -4.627 4.914 1.00 0.49 H new ATOM 0 HG21 ILE A 7 1.053 -6.205 6.528 1.00 0.46 H new ATOM 0 HG22 ILE A 7 0.630 -7.312 5.200 1.00 0.46 H new ATOM 0 HG23 ILE A 7 2.338 -7.026 5.611 1.00 0.46 H new ATOM 0 HD11 ILE A 7 2.821 -2.242 4.918 1.00 0.67 H new ATOM 0 HD12 ILE A 7 2.264 -3.005 3.410 1.00 0.67 H new ATOM 0 HD13 ILE A 7 1.097 -2.620 4.696 1.00 0.67 H new ATOM 122 N HIS A 8 -0.095 -6.639 1.862 1.00 0.21 N ATOM 123 CA HIS A 8 -1.144 -7.565 1.471 1.00 0.26 C ATOM 124 C HIS A 8 -0.765 -8.350 0.216 1.00 0.28 C ATOM 125 O HIS A 8 -0.933 -9.568 0.176 1.00 0.41 O ATOM 126 CB HIS A 8 -2.461 -6.815 1.249 1.00 0.31 C ATOM 127 CG HIS A 8 -3.684 -7.686 1.313 1.00 0.46 C ATOM 128 ND1 HIS A 8 -4.592 -7.631 2.352 1.00 1.07 N ATOM 129 CD2 HIS A 8 -4.164 -8.615 0.450 1.00 1.30 C ATOM 130 CE1 HIS A 8 -5.570 -8.486 2.123 1.00 0.88 C ATOM 131 NE2 HIS A 8 -5.337 -9.094 0.978 1.00 1.04 N ATOM 0 H HIS A 8 -0.171 -5.709 1.450 1.00 0.21 H new ATOM 0 HA HIS A 8 -1.273 -8.280 2.284 1.00 0.26 H new ATOM 0 HB2 HIS A 8 -2.549 -6.029 1.999 1.00 0.31 H new ATOM 0 HB3 HIS A 8 -2.428 -6.325 0.276 1.00 0.31 H new ATOM 0 HD2 HIS A 8 -3.708 -8.921 -0.480 1.00 1.30 H new ATOM 0 HE1 HIS A 8 -6.420 -8.659 2.767 1.00 0.88 H new ATOM 0 HE2 HIS A 8 -5.932 -9.805 0.553 1.00 1.04 H new ATOM 140 N CYS A 9 -0.256 -7.671 -0.809 1.00 0.20 N ATOM 141 CA CYS A 9 -0.007 -8.341 -2.072 1.00 0.22 C ATOM 142 C CYS A 9 1.488 -8.414 -2.406 1.00 0.21 C ATOM 143 O CYS A 9 1.881 -9.031 -3.396 1.00 0.27 O ATOM 144 CB CYS A 9 -0.784 -7.649 -3.191 1.00 0.22 C ATOM 145 SG CYS A 9 -0.156 -6.025 -3.646 1.00 0.21 S ATOM 0 H CYS A 9 -0.014 -6.680 -0.788 1.00 0.20 H new ATOM 0 HA CYS A 9 -0.357 -9.369 -1.977 1.00 0.22 H new ATOM 0 HB2 CYS A 9 -0.772 -8.289 -4.073 1.00 0.22 H new ATOM 0 HB3 CYS A 9 -1.825 -7.549 -2.884 1.00 0.22 H new ATOM 150 N GLN A 10 2.305 -7.775 -1.557 1.00 0.19 N ATOM 151 CA GLN A 10 3.771 -7.817 -1.666 1.00 0.24 C ATOM 152 C GLN A 10 4.278 -7.096 -2.919 1.00 0.24 C ATOM 153 O GLN A 10 4.976 -7.680 -3.746 1.00 0.42 O ATOM 154 CB GLN A 10 4.286 -9.262 -1.646 1.00 0.31 C ATOM 155 CG GLN A 10 3.970 -10.016 -0.362 1.00 0.43 C ATOM 156 CD GLN A 10 4.548 -11.417 -0.353 1.00 0.84 C ATOM 157 OE1 GLN A 10 4.874 -11.960 0.703 1.00 1.52 O ATOM 158 NE2 GLN A 10 4.683 -12.013 -1.528 1.00 1.58 N ATOM 0 H GLN A 10 1.968 -7.214 -0.775 1.00 0.19 H new ATOM 0 HA GLN A 10 4.164 -7.290 -0.796 1.00 0.24 H new ATOM 0 HB2 GLN A 10 3.853 -9.802 -2.488 1.00 0.31 H new ATOM 0 HB3 GLN A 10 5.366 -9.254 -1.794 1.00 0.31 H new ATOM 0 HG2 GLN A 10 4.363 -9.459 0.488 1.00 0.43 H new ATOM 0 HG3 GLN A 10 2.889 -10.072 -0.234 1.00 0.43 H new ATOM 0 HE21 GLN A 10 4.401 -11.529 -2.381 1.00 1.58 H new ATOM 0 HE22 GLN A 10 5.069 -12.956 -1.580 1.00 1.58 H new ATOM 167 N ARG A 11 3.940 -5.820 -3.038 1.00 0.21 N ATOM 168 CA ARG A 11 4.365 -5.012 -4.164 1.00 0.26 C ATOM 169 C ARG A 11 5.001 -3.717 -3.669 1.00 0.24 C ATOM 170 O ARG A 11 4.542 -3.134 -2.689 1.00 0.32 O ATOM 171 CB ARG A 11 3.169 -4.725 -5.064 1.00 0.36 C ATOM 172 CG ARG A 11 2.734 -5.923 -5.896 1.00 0.76 C ATOM 173 CD ARG A 11 1.471 -5.637 -6.694 1.00 1.25 C ATOM 174 NE ARG A 11 1.641 -4.531 -7.639 1.00 1.88 N ATOM 175 CZ ARG A 11 0.791 -4.263 -8.630 1.00 2.81 C ATOM 176 NH1 ARG A 11 -0.276 -5.026 -8.825 1.00 3.28 N ATOM 177 NH2 ARG A 11 1.018 -3.232 -9.432 1.00 3.67 N ATOM 0 H ARG A 11 3.366 -5.321 -2.358 1.00 0.21 H new ATOM 0 HA ARG A 11 5.113 -5.555 -4.742 1.00 0.26 H new ATOM 0 HB2 ARG A 11 2.332 -4.397 -4.448 1.00 0.36 H new ATOM 0 HB3 ARG A 11 3.416 -3.900 -5.732 1.00 0.36 H new ATOM 0 HG2 ARG A 11 3.538 -6.201 -6.578 1.00 0.76 H new ATOM 0 HG3 ARG A 11 2.562 -6.776 -5.240 1.00 0.76 H new ATOM 0 HD2 ARG A 11 1.179 -6.534 -7.239 1.00 1.25 H new ATOM 0 HD3 ARG A 11 0.657 -5.402 -6.008 1.00 1.25 H new ATOM 0 HE ARG A 11 2.458 -3.930 -7.532 1.00 1.88 H new ATOM 0 HH11 ARG A 11 -0.451 -5.824 -8.214 1.00 3.28 H new ATOM 0 HH12 ARG A 11 -0.922 -4.815 -9.585 1.00 3.28 H new ATOM 0 HH21 ARG A 11 1.841 -2.647 -9.290 1.00 3.67 H new ATOM 0 HH22 ARG A 11 0.370 -3.024 -10.191 1.00 3.67 H new ATOM 191 N GLN A 12 6.054 -3.278 -4.346 1.00 0.26 N ATOM 192 CA GLN A 12 6.849 -2.138 -3.900 1.00 0.28 C ATOM 193 C GLN A 12 6.354 -0.831 -4.523 1.00 0.25 C ATOM 194 O GLN A 12 6.255 -0.716 -5.749 1.00 0.38 O ATOM 195 CB GLN A 12 8.314 -2.366 -4.274 1.00 0.42 C ATOM 196 CG GLN A 12 8.869 -3.692 -3.781 1.00 0.60 C ATOM 197 CD GLN A 12 10.312 -3.911 -4.191 1.00 0.86 C ATOM 198 OE1 GLN A 12 11.087 -2.963 -4.324 1.00 1.64 O ATOM 199 NE2 GLN A 12 10.678 -5.163 -4.402 1.00 1.38 N ATOM 0 H GLN A 12 6.381 -3.699 -5.216 1.00 0.26 H new ATOM 0 HA GLN A 12 6.747 -2.052 -2.818 1.00 0.28 H new ATOM 0 HB2 GLN A 12 8.415 -2.320 -5.358 1.00 0.42 H new ATOM 0 HB3 GLN A 12 8.915 -1.555 -3.864 1.00 0.42 H new ATOM 0 HG2 GLN A 12 8.794 -3.731 -2.694 1.00 0.60 H new ATOM 0 HG3 GLN A 12 8.257 -4.505 -4.172 1.00 0.60 H new ATOM 0 HE21 GLN A 12 10.004 -5.919 -4.280 1.00 1.38 H new ATOM 0 HE22 GLN A 12 11.635 -5.374 -4.687 1.00 1.38 H new ATOM 208 N PHE A 13 6.047 0.151 -3.676 1.00 0.19 N ATOM 209 CA PHE A 13 5.579 1.458 -4.142 1.00 0.19 C ATOM 210 C PHE A 13 6.419 2.592 -3.563 1.00 0.20 C ATOM 211 O PHE A 13 6.837 2.565 -2.410 1.00 0.36 O ATOM 212 CB PHE A 13 4.100 1.662 -3.803 1.00 0.25 C ATOM 213 CG PHE A 13 3.212 0.719 -4.554 1.00 0.35 C ATOM 214 CD1 PHE A 13 2.912 -0.524 -4.028 1.00 0.42 C ATOM 215 CD2 PHE A 13 2.658 1.081 -5.770 1.00 0.49 C ATOM 216 CE1 PHE A 13 2.076 -1.391 -4.697 1.00 0.55 C ATOM 217 CE2 PHE A 13 1.817 0.221 -6.441 1.00 0.63 C ATOM 218 CZ PHE A 13 1.613 -1.039 -5.983 1.00 0.64 C ATOM 0 H PHE A 13 6.114 0.067 -2.662 1.00 0.19 H new ATOM 0 HA PHE A 13 5.692 1.477 -5.226 1.00 0.19 H new ATOM 0 HB2 PHE A 13 3.952 1.523 -2.732 1.00 0.25 H new ATOM 0 HB3 PHE A 13 3.814 2.688 -4.033 1.00 0.25 H new ATOM 0 HD1 PHE A 13 3.338 -0.819 -3.081 1.00 0.42 H new ATOM 0 HD2 PHE A 13 2.887 2.046 -6.196 1.00 0.49 H new ATOM 0 HE1 PHE A 13 1.779 -2.326 -4.244 1.00 0.55 H new ATOM 0 HE2 PHE A 13 1.316 0.553 -7.339 1.00 0.63 H new ATOM 0 HZ PHE A 13 1.101 -1.766 -6.596 1.00 0.64 H new ATOM 228 N ALA A 14 6.654 3.585 -4.412 1.00 0.22 N ATOM 229 CA ALA A 14 7.558 4.699 -4.128 1.00 0.23 C ATOM 230 C ALA A 14 7.157 5.517 -2.914 1.00 0.21 C ATOM 231 O ALA A 14 8.013 6.002 -2.172 1.00 0.41 O ATOM 232 CB ALA A 14 7.597 5.630 -5.323 1.00 0.30 C ATOM 0 H ALA A 14 6.217 3.642 -5.332 1.00 0.22 H new ATOM 0 HA ALA A 14 8.531 4.254 -3.920 1.00 0.23 H new ATOM 0 HB1 ALA A 14 8.270 6.462 -5.115 1.00 0.30 H new ATOM 0 HB2 ALA A 14 7.953 5.085 -6.197 1.00 0.30 H new ATOM 0 HB3 ALA A 14 6.596 6.014 -5.518 1.00 0.30 H new ATOM 238 N ASP A 15 5.862 5.681 -2.727 1.00 0.19 N ATOM 239 CA ASP A 15 5.354 6.699 -1.824 1.00 0.24 C ATOM 240 C ASP A 15 4.626 6.082 -0.644 1.00 0.21 C ATOM 241 O ASP A 15 3.897 5.098 -0.793 1.00 0.20 O ATOM 242 CB ASP A 15 4.385 7.623 -2.566 1.00 0.35 C ATOM 243 CG ASP A 15 4.970 8.250 -3.813 1.00 1.21 C ATOM 244 OD1 ASP A 15 5.808 9.165 -3.690 1.00 1.70 O ATOM 245 OD2 ASP A 15 4.566 7.850 -4.926 1.00 1.93 O ATOM 0 H ASP A 15 5.142 5.124 -3.187 1.00 0.19 H new ATOM 0 HA ASP A 15 6.210 7.264 -1.455 1.00 0.24 H new ATOM 0 HB2 ASP A 15 3.495 7.056 -2.839 1.00 0.35 H new ATOM 0 HB3 ASP A 15 4.063 8.415 -1.890 1.00 0.35 H new ATOM 250 N PRO A 16 4.800 6.678 0.546 1.00 0.26 N ATOM 251 CA PRO A 16 4.067 6.278 1.745 1.00 0.28 C ATOM 252 C PRO A 16 2.588 6.612 1.597 1.00 0.23 C ATOM 253 O PRO A 16 1.716 5.907 2.107 1.00 0.27 O ATOM 254 CB PRO A 16 4.697 7.112 2.871 1.00 0.39 C ATOM 255 CG PRO A 16 5.932 7.720 2.292 1.00 0.53 C ATOM 256 CD PRO A 16 5.720 7.793 0.809 1.00 0.34 C ATOM 0 HA PRO A 16 4.128 5.207 1.936 1.00 0.28 H new ATOM 0 HB2 PRO A 16 4.008 7.883 3.218 1.00 0.39 H new ATOM 0 HB3 PRO A 16 4.936 6.488 3.732 1.00 0.39 H new ATOM 0 HG2 PRO A 16 6.107 8.712 2.708 1.00 0.53 H new ATOM 0 HG3 PRO A 16 6.808 7.117 2.529 1.00 0.53 H new ATOM 0 HD2 PRO A 16 5.290 8.749 0.510 1.00 0.34 H new ATOM 0 HD3 PRO A 16 6.656 7.680 0.262 1.00 0.34 H new ATOM 264 N GLY A 17 2.323 7.696 0.871 1.00 0.23 N ATOM 265 CA GLY A 17 0.963 8.100 0.589 1.00 0.28 C ATOM 266 C GLY A 17 0.254 7.100 -0.293 1.00 0.22 C ATOM 267 O GLY A 17 -0.935 6.827 -0.112 1.00 0.26 O ATOM 0 H GLY A 17 3.037 8.305 0.471 1.00 0.23 H new ATOM 0 HA2 GLY A 17 0.415 8.212 1.525 1.00 0.28 H new ATOM 0 HA3 GLY A 17 0.967 9.076 0.103 1.00 0.28 H new ATOM 271 N ALA A 18 0.994 6.529 -1.237 1.00 0.20 N ATOM 272 CA ALA A 18 0.431 5.558 -2.156 1.00 0.18 C ATOM 273 C ALA A 18 0.095 4.269 -1.441 1.00 0.14 C ATOM 274 O ALA A 18 -0.810 3.564 -1.853 1.00 0.18 O ATOM 275 CB ALA A 18 1.366 5.264 -3.306 1.00 0.22 C ATOM 0 H ALA A 18 1.984 6.724 -1.383 1.00 0.20 H new ATOM 0 HA ALA A 18 -0.482 5.998 -2.558 1.00 0.18 H new ATOM 0 HB1 ALA A 18 0.907 4.532 -3.971 1.00 0.22 H new ATOM 0 HB2 ALA A 18 1.563 6.183 -3.859 1.00 0.22 H new ATOM 0 HB3 ALA A 18 2.304 4.865 -2.920 1.00 0.22 H new ATOM 281 N LEU A 19 0.818 3.964 -0.365 1.00 0.12 N ATOM 282 CA LEU A 19 0.539 2.776 0.413 1.00 0.14 C ATOM 283 C LEU A 19 -0.744 2.972 1.167 1.00 0.14 C ATOM 284 O LEU A 19 -1.496 2.027 1.394 1.00 0.18 O ATOM 285 CB LEU A 19 1.676 2.460 1.388 1.00 0.18 C ATOM 286 CG LEU A 19 2.629 1.354 0.940 1.00 0.24 C ATOM 287 CD1 LEU A 19 1.886 0.034 0.823 1.00 1.10 C ATOM 288 CD2 LEU A 19 3.279 1.710 -0.383 1.00 0.82 C ATOM 0 H LEU A 19 1.596 4.525 -0.020 1.00 0.12 H new ATOM 0 HA LEU A 19 0.447 1.931 -0.269 1.00 0.14 H new ATOM 0 HB2 LEU A 19 2.253 3.369 1.555 1.00 0.18 H new ATOM 0 HB3 LEU A 19 1.242 2.177 2.347 1.00 0.18 H new ATOM 0 HG LEU A 19 3.412 1.251 1.691 1.00 0.24 H new ATOM 0 HD11 LEU A 19 2.577 -0.746 0.503 1.00 1.10 H new ATOM 0 HD12 LEU A 19 1.462 -0.232 1.791 1.00 1.10 H new ATOM 0 HD13 LEU A 19 1.085 0.131 0.091 1.00 1.10 H new ATOM 0 HD21 LEU A 19 3.954 0.909 -0.684 1.00 0.82 H new ATOM 0 HD22 LEU A 19 2.509 1.840 -1.143 1.00 0.82 H new ATOM 0 HD23 LEU A 19 3.842 2.637 -0.274 1.00 0.82 H new ATOM 300 N GLN A 20 -1.012 4.212 1.530 1.00 0.15 N ATOM 301 CA GLN A 20 -2.240 4.510 2.208 1.00 0.20 C ATOM 302 C GLN A 20 -3.400 4.340 1.268 1.00 0.15 C ATOM 303 O GLN A 20 -4.416 3.726 1.603 1.00 0.17 O ATOM 304 CB GLN A 20 -2.241 5.913 2.813 1.00 0.31 C ATOM 305 CG GLN A 20 -1.292 6.085 3.984 1.00 1.12 C ATOM 306 CD GLN A 20 -1.351 7.488 4.559 1.00 1.61 C ATOM 307 OE1 GLN A 20 -2.380 8.160 4.478 1.00 2.23 O ATOM 308 NE2 GLN A 20 -0.258 7.942 5.144 1.00 2.20 N ATOM 0 H GLN A 20 -0.401 5.012 1.366 1.00 0.15 H new ATOM 0 HA GLN A 20 -2.339 3.807 3.035 1.00 0.20 H new ATOM 0 HB2 GLN A 20 -1.977 6.631 2.037 1.00 0.31 H new ATOM 0 HB3 GLN A 20 -3.252 6.155 3.140 1.00 0.31 H new ATOM 0 HG2 GLN A 20 -1.541 5.363 4.762 1.00 1.12 H new ATOM 0 HG3 GLN A 20 -0.274 5.868 3.661 1.00 1.12 H new ATOM 0 HE21 GLN A 20 0.576 7.356 5.192 1.00 2.20 H new ATOM 0 HE22 GLN A 20 -0.247 8.879 5.548 1.00 2.20 H new ATOM 317 N ARG A 21 -3.209 4.854 0.080 1.00 0.15 N ATOM 318 CA ARG A 21 -4.167 4.697 -0.990 1.00 0.19 C ATOM 319 C ARG A 21 -4.316 3.222 -1.290 1.00 0.15 C ATOM 320 O ARG A 21 -5.412 2.708 -1.481 1.00 0.18 O ATOM 321 CB ARG A 21 -3.653 5.406 -2.237 1.00 0.28 C ATOM 322 CG ARG A 21 -4.731 5.725 -3.251 1.00 0.61 C ATOM 323 CD ARG A 21 -5.042 7.209 -3.271 1.00 1.45 C ATOM 324 NE ARG A 21 -5.486 7.719 -1.973 1.00 1.99 N ATOM 325 CZ ARG A 21 -6.161 8.855 -1.823 1.00 2.94 C ATOM 326 NH1 ARG A 21 -6.506 9.572 -2.887 1.00 3.60 N ATOM 327 NH2 ARG A 21 -6.492 9.267 -0.606 1.00 3.59 N ATOM 0 H ARG A 21 -2.383 5.395 -0.176 1.00 0.15 H new ATOM 0 HA ARG A 21 -5.126 5.124 -0.696 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -3.162 6.333 -1.940 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -2.895 4.782 -2.711 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -4.408 5.405 -4.242 1.00 0.61 H new ATOM 0 HG3 ARG A 21 -5.635 5.164 -3.013 1.00 0.61 H new ATOM 0 HD2 ARG A 21 -4.153 7.756 -3.585 1.00 1.45 H new ATOM 0 HD3 ARG A 21 -5.815 7.402 -4.015 1.00 1.45 H new ATOM 0 HE ARG A 21 -5.266 7.174 -1.139 1.00 1.99 H new ATOM 0 HH11 ARG A 21 -6.253 9.252 -3.822 1.00 3.60 H new ATOM 0 HH12 ARG A 21 -7.024 10.443 -2.769 1.00 3.60 H new ATOM 0 HH21 ARG A 21 -6.229 8.713 0.209 1.00 3.59 H new ATOM 0 HH22 ARG A 21 -7.010 10.138 -0.486 1.00 3.59 H new ATOM 341 N HIS A 22 -3.175 2.559 -1.262 1.00 0.12 N ATOM 342 CA HIS A 22 -3.047 1.176 -1.691 1.00 0.15 C ATOM 343 C HIS A 22 -3.815 0.238 -0.800 1.00 0.13 C ATOM 344 O HIS A 22 -4.555 -0.622 -1.277 1.00 0.13 O ATOM 345 CB HIS A 22 -1.588 0.763 -1.662 1.00 0.21 C ATOM 346 CG HIS A 22 -1.299 -0.439 -2.483 1.00 0.24 C ATOM 347 ND1 HIS A 22 -1.327 -0.462 -3.856 1.00 0.37 N ATOM 348 CD2 HIS A 22 -0.987 -1.687 -2.093 1.00 0.24 C ATOM 349 CE1 HIS A 22 -1.043 -1.703 -4.251 1.00 0.39 C ATOM 350 NE2 HIS A 22 -0.824 -2.496 -3.210 1.00 0.29 N ATOM 0 H HIS A 22 -2.300 2.969 -0.937 1.00 0.12 H new ATOM 0 HA HIS A 22 -3.452 1.114 -2.701 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.976 1.592 -2.017 1.00 0.21 H new ATOM 0 HB3 HIS A 22 -1.294 0.569 -0.631 1.00 0.21 H new ATOM 0 HD1 HIS A 22 -1.529 0.330 -4.466 1.00 0.37 H new ATOM 0 HD2 HIS A 22 -0.880 -2.011 -1.068 1.00 0.24 H new ATOM 0 HE1 HIS A 22 -0.997 -2.021 -5.282 1.00 0.39 H new ATOM 358 N VAL A 23 -3.614 0.375 0.492 1.00 0.17 N ATOM 359 CA VAL A 23 -4.233 -0.537 1.412 1.00 0.22 C ATOM 360 C VAL A 23 -5.746 -0.351 1.387 1.00 0.24 C ATOM 361 O VAL A 23 -6.510 -1.314 1.498 1.00 0.28 O ATOM 362 CB VAL A 23 -3.695 -0.390 2.850 1.00 0.30 C ATOM 363 CG1 VAL A 23 -4.364 -1.391 3.780 1.00 0.34 C ATOM 364 CG2 VAL A 23 -2.187 -0.575 2.870 1.00 0.33 C ATOM 0 H VAL A 23 -3.036 1.099 0.919 1.00 0.17 H new ATOM 0 HA VAL A 23 -3.981 -1.546 1.086 1.00 0.22 H new ATOM 0 HB VAL A 23 -3.929 0.614 3.203 1.00 0.30 H new ATOM 0 HG11 VAL A 23 -3.970 -1.270 4.789 1.00 0.34 H new ATOM 0 HG12 VAL A 23 -5.440 -1.218 3.788 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -4.162 -2.404 3.431 1.00 0.34 H new ATOM 0 HG21 VAL A 23 -1.821 -0.469 3.891 1.00 0.33 H new ATOM 0 HG22 VAL A 23 -1.937 -1.568 2.497 1.00 0.33 H new ATOM 0 HG23 VAL A 23 -1.720 0.179 2.237 1.00 0.33 H new ATOM 374 N ARG A 24 -6.170 0.897 1.194 1.00 0.24 N ATOM 375 CA ARG A 24 -7.586 1.206 1.058 1.00 0.33 C ATOM 376 C ARG A 24 -8.149 0.592 -0.225 1.00 0.27 C ATOM 377 O ARG A 24 -9.341 0.291 -0.307 1.00 0.36 O ATOM 378 CB ARG A 24 -7.814 2.716 1.064 1.00 0.50 C ATOM 379 CG ARG A 24 -7.273 3.413 2.300 1.00 0.95 C ATOM 380 CD ARG A 24 -7.671 4.878 2.328 1.00 1.42 C ATOM 381 NE ARG A 24 -7.040 5.606 3.430 1.00 1.74 N ATOM 382 CZ ARG A 24 -7.675 5.971 4.546 1.00 2.19 C ATOM 383 NH1 ARG A 24 -8.928 5.599 4.753 1.00 2.48 N ATOM 384 NH2 ARG A 24 -7.042 6.684 5.466 1.00 2.96 N ATOM 0 H ARG A 24 -5.552 1.706 1.129 1.00 0.24 H new ATOM 0 HA ARG A 24 -8.110 0.774 1.911 1.00 0.33 H new ATOM 0 HB2 ARG A 24 -7.345 3.148 0.180 1.00 0.50 H new ATOM 0 HB3 ARG A 24 -8.883 2.913 0.986 1.00 0.50 H new ATOM 0 HG2 ARG A 24 -7.648 2.915 3.194 1.00 0.95 H new ATOM 0 HG3 ARG A 24 -6.186 3.329 2.321 1.00 0.95 H new ATOM 0 HD2 ARG A 24 -7.395 5.345 1.382 1.00 1.42 H new ATOM 0 HD3 ARG A 24 -8.755 4.956 2.418 1.00 1.42 H new ATOM 0 HE ARG A 24 -6.054 5.850 3.340 1.00 1.74 H new ATOM 0 HH11 ARG A 24 -9.413 5.031 4.058 1.00 2.48 H new ATOM 0 HH12 ARG A 24 -9.409 5.880 5.607 1.00 2.48 H new ATOM 0 HH21 ARG A 24 -6.069 6.954 5.322 1.00 2.96 H new ATOM 0 HH22 ARG A 24 -7.528 6.963 6.319 1.00 2.96 H new ATOM 398 N ILE A 25 -7.279 0.409 -1.217 1.00 0.21 N ATOM 399 CA ILE A 25 -7.639 -0.241 -2.467 1.00 0.22 C ATOM 400 C ILE A 25 -8.075 -1.685 -2.215 1.00 0.19 C ATOM 401 O ILE A 25 -9.132 -2.117 -2.669 1.00 0.27 O ATOM 402 CB ILE A 25 -6.443 -0.238 -3.448 1.00 0.24 C ATOM 403 CG1 ILE A 25 -6.094 1.189 -3.881 1.00 0.31 C ATOM 404 CG2 ILE A 25 -6.727 -1.113 -4.652 1.00 0.29 C ATOM 405 CD1 ILE A 25 -7.119 1.828 -4.792 1.00 1.30 C ATOM 0 H ILE A 25 -6.305 0.709 -1.172 1.00 0.21 H new ATOM 0 HA ILE A 25 -8.467 0.316 -2.906 1.00 0.22 H new ATOM 0 HB ILE A 25 -5.580 -0.653 -2.926 1.00 0.24 H new ATOM 0 HG12 ILE A 25 -5.978 1.809 -2.992 1.00 0.31 H new ATOM 0 HG13 ILE A 25 -5.130 1.177 -4.389 1.00 0.31 H new ATOM 0 HG21 ILE A 25 -5.871 -1.094 -5.326 1.00 0.29 H new ATOM 0 HG22 ILE A 25 -6.907 -2.137 -4.324 1.00 0.29 H new ATOM 0 HG23 ILE A 25 -7.608 -0.739 -5.174 1.00 0.29 H new ATOM 0 HD11 ILE A 25 -6.797 2.836 -5.052 1.00 1.30 H new ATOM 0 HD12 ILE A 25 -7.219 1.234 -5.700 1.00 1.30 H new ATOM 0 HD13 ILE A 25 -8.081 1.875 -4.281 1.00 1.30 H new ATOM 417 N HIS A 26 -7.255 -2.424 -1.479 1.00 0.14 N ATOM 418 CA HIS A 26 -7.552 -3.822 -1.186 1.00 0.16 C ATOM 419 C HIS A 26 -8.828 -3.954 -0.374 1.00 0.24 C ATOM 420 O HIS A 26 -9.664 -4.812 -0.646 1.00 0.29 O ATOM 421 CB HIS A 26 -6.410 -4.487 -0.416 1.00 0.19 C ATOM 422 CG HIS A 26 -5.214 -4.849 -1.243 1.00 0.21 C ATOM 423 ND1 HIS A 26 -5.278 -5.479 -2.472 1.00 0.26 N ATOM 424 CD2 HIS A 26 -3.895 -4.702 -0.964 1.00 0.21 C ATOM 425 CE1 HIS A 26 -4.015 -5.699 -2.885 1.00 0.29 C ATOM 426 NE2 HIS A 26 -3.150 -5.248 -2.004 1.00 0.25 N ATOM 0 H HIS A 26 -6.383 -2.082 -1.075 1.00 0.14 H new ATOM 0 HA HIS A 26 -7.678 -4.322 -2.146 1.00 0.16 H new ATOM 0 HB2 HIS A 26 -6.091 -3.816 0.382 1.00 0.19 H new ATOM 0 HB3 HIS A 26 -6.791 -5.391 0.060 1.00 0.19 H new ATOM 0 HD1 HIS A 26 -6.128 -5.732 -2.975 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -3.489 -4.237 -0.078 1.00 0.21 H new ATOM 0 HE1 HIS A 26 -3.749 -6.181 -3.814 1.00 0.29 H new ATOM 434 N THR A 27 -8.981 -3.088 0.613 1.00 0.41 N ATOM 435 CA THR A 27 -10.080 -3.192 1.554 1.00 0.60 C ATOM 436 C THR A 27 -11.372 -2.610 0.976 1.00 0.87 C ATOM 437 O THR A 27 -12.418 -2.633 1.628 1.00 1.47 O ATOM 438 CB THR A 27 -9.706 -2.513 2.892 1.00 0.98 C ATOM 439 OG1 THR A 27 -10.656 -2.830 3.912 1.00 1.68 O ATOM 440 CG2 THR A 27 -9.616 -1.007 2.738 1.00 1.30 C ATOM 0 H THR A 27 -8.354 -2.302 0.783 1.00 0.41 H new ATOM 0 HA THR A 27 -10.264 -4.249 1.745 1.00 0.60 H new ATOM 0 HB THR A 27 -8.728 -2.896 3.184 1.00 0.98 H new ATOM 0 HG1 THR A 27 -11.556 -2.858 3.524 1.00 1.68 H new ATOM 0 HG21 THR A 27 -9.352 -0.558 3.696 1.00 1.30 H new ATOM 0 HG22 THR A 27 -8.853 -0.762 1.999 1.00 1.30 H new ATOM 0 HG23 THR A 27 -10.579 -0.617 2.408 1.00 1.30 H new ATOM 448 N GLY A 28 -11.298 -2.106 -0.255 1.00 0.92 N ATOM 449 CA GLY A 28 -12.479 -1.592 -0.928 1.00 1.31 C ATOM 450 C GLY A 28 -12.995 -0.320 -0.298 1.00 1.76 C ATOM 451 O GLY A 28 -14.120 0.108 -0.565 1.00 2.36 O ATOM 0 H GLY A 28 -10.437 -2.045 -0.799 1.00 0.92 H new ATOM 0 HA2 GLY A 28 -12.244 -1.405 -1.976 1.00 1.31 H new ATOM 0 HA3 GLY A 28 -13.264 -2.348 -0.907 1.00 1.31 H new ATOM 455 N GLU A 29 -12.171 0.280 0.543 1.00 1.83 N ATOM 456 CA GLU A 29 -12.526 1.501 1.228 1.00 2.54 C ATOM 457 C GLU A 29 -12.320 2.706 0.315 1.00 3.12 C ATOM 458 O GLU A 29 -13.098 3.660 0.344 1.00 3.73 O ATOM 459 CB GLU A 29 -11.688 1.605 2.500 1.00 2.69 C ATOM 460 CG GLU A 29 -11.507 3.008 3.019 1.00 2.80 C ATOM 461 CD GLU A 29 -10.722 3.040 4.311 1.00 3.32 C ATOM 462 OE1 GLU A 29 -9.542 2.642 4.307 1.00 3.55 O ATOM 463 OE2 GLU A 29 -11.285 3.456 5.340 1.00 3.92 O ATOM 0 H GLU A 29 -11.239 -0.069 0.767 1.00 1.83 H new ATOM 0 HA GLU A 29 -13.581 1.487 1.500 1.00 2.54 H new ATOM 0 HB2 GLU A 29 -12.156 1.001 3.278 1.00 2.69 H new ATOM 0 HB3 GLU A 29 -10.706 1.173 2.309 1.00 2.69 H new ATOM 0 HG2 GLU A 29 -10.993 3.608 2.268 1.00 2.80 H new ATOM 0 HG3 GLU A 29 -12.484 3.464 3.178 1.00 2.80 H new ATOM 470 N LYS A 30 -11.297 2.637 -0.518 1.00 3.18 N ATOM 471 CA LYS A 30 -10.995 3.710 -1.451 1.00 3.99 C ATOM 472 C LYS A 30 -10.902 3.156 -2.863 1.00 4.09 C ATOM 473 O LYS A 30 -9.941 2.420 -3.146 1.00 4.21 O ATOM 474 CB LYS A 30 -9.685 4.407 -1.067 1.00 4.56 C ATOM 475 CG LYS A 30 -9.256 5.499 -2.038 1.00 5.19 C ATOM 476 CD LYS A 30 -10.228 6.666 -2.043 1.00 5.78 C ATOM 477 CE LYS A 30 -9.849 7.692 -3.094 1.00 6.49 C ATOM 478 NZ LYS A 30 -10.736 8.879 -3.052 1.00 6.91 N ATOM 0 H LYS A 30 -10.657 1.844 -0.568 1.00 3.18 H new ATOM 0 HA LYS A 30 -11.799 4.445 -1.409 1.00 3.99 H new ATOM 0 HB2 LYS A 30 -9.794 4.841 -0.073 1.00 4.56 H new ATOM 0 HB3 LYS A 30 -8.893 3.660 -1.003 1.00 4.56 H new ATOM 0 HG2 LYS A 30 -8.262 5.855 -1.767 1.00 5.19 H new ATOM 0 HG3 LYS A 30 -9.183 5.083 -3.043 1.00 5.19 H new ATOM 0 HD2 LYS A 30 -11.237 6.301 -2.235 1.00 5.78 H new ATOM 0 HD3 LYS A 30 -10.240 7.136 -1.060 1.00 5.78 H new ATOM 0 HE2 LYS A 30 -8.816 8.005 -2.940 1.00 6.49 H new ATOM 0 HE3 LYS A 30 -9.900 7.235 -4.082 1.00 6.49 H new ATOM 0 HZ1 LYS A 30 -10.444 9.556 -3.785 1.00 6.91 H new ATOM 0 HZ2 LYS A 30 -11.718 8.584 -3.224 1.00 6.91 H new ATOM 0 HZ3 LYS A 30 -10.668 9.330 -2.117 1.00 6.91 H new TER 492 LYS A 30 HETATM 493 ZN ZN A 101 -1.406 -4.429 -2.554 1.00 0.22 ZN