USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 240 hydrogens (3 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 26 HIS HD1 : A 26 HIS ND1 : A 31 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl -125:sc= 0 (180deg=-0.0513) USER MOD Single : A 2 ASN : amide:sc= -0.145 K(o=-0.14,f=-0.85) USER MOD Single : A 4 ASN : amide:sc= 0.235 X(o=0.23,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 20:sc= 0.922 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 20 CYS SG : rot 128:sc= 0.404 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= 1.14 (180deg=1.1) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.828 10.936 -10.380 1.00 5.39 C HETATM 2 O ACE A 0 3.874 9.704 -10.467 1.00 5.59 O HETATM 3 CH3 ACE A 0 4.209 11.784 -11.579 1.00 6.83 C HETATM 0 H1 ACE A 0 3.360 12.401 -11.873 1.00 6.83 H new HETATM 0 H2 ACE A 0 5.051 12.425 -11.318 1.00 6.83 H new HETATM 0 H3 ACE A 0 4.490 11.135 -12.409 1.00 6.83 H new ATOM 7 N MET A 1 3.306 11.591 -9.340 1.00 4.65 N ATOM 8 CA MET A 1 2.881 11.030 -8.057 1.00 3.70 C ATOM 9 C MET A 1 3.885 10.016 -7.488 1.00 3.02 C ATOM 10 O MET A 1 5.066 9.999 -7.849 1.00 3.51 O ATOM 11 CB MET A 1 1.418 10.536 -8.140 1.00 4.55 C ATOM 12 CG MET A 1 1.197 9.228 -8.912 1.00 4.70 C ATOM 13 SD MET A 1 -0.529 8.693 -8.974 1.00 6.63 S ATOM 14 CE MET A 1 -1.137 9.846 -10.228 1.00 7.41 C ATOM 0 H MET A 1 3.159 12.600 -9.376 1.00 4.65 H new ATOM 0 HA MET A 1 2.884 11.824 -7.311 1.00 3.70 H new ATOM 0 HB2 MET A 1 1.041 10.405 -7.126 1.00 4.55 H new ATOM 0 HB3 MET A 1 0.817 11.317 -8.606 1.00 4.55 H new ATOM 0 HG2 MET A 1 1.565 9.353 -9.930 1.00 4.70 H new ATOM 0 HG3 MET A 1 1.794 8.441 -8.452 1.00 4.70 H new ATOM 0 HE1 MET A 1 -1.991 10.396 -9.833 1.00 7.41 H new ATOM 0 HE2 MET A 1 -0.345 10.546 -10.493 1.00 7.41 H new ATOM 0 HE3 MET A 1 -1.442 9.291 -11.115 1.00 7.41 H new ATOM 24 N ASN A 2 3.455 9.233 -6.510 1.00 2.59 N ATOM 25 CA ASN A 2 4.051 7.957 -6.119 1.00 1.99 C ATOM 26 C ASN A 2 2.886 7.022 -5.750 1.00 1.20 C ATOM 27 O ASN A 2 1.743 7.495 -5.688 1.00 1.47 O ATOM 28 CB ASN A 2 5.054 8.168 -4.966 1.00 2.22 C ATOM 29 CG ASN A 2 6.515 8.221 -5.409 1.00 2.84 C ATOM 30 OD1 ASN A 2 6.947 7.498 -6.305 1.00 3.20 O ATOM 31 ND2 ASN A 2 7.314 9.077 -4.801 1.00 3.19 N ATOM 0 H ASN A 2 2.645 9.477 -5.940 1.00 2.59 H new ATOM 0 HA ASN A 2 4.628 7.506 -6.926 1.00 1.99 H new ATOM 0 HB2 ASN A 2 4.808 9.097 -4.451 1.00 2.22 H new ATOM 0 HB3 ASN A 2 4.934 7.361 -4.243 1.00 2.22 H new ATOM 0 HD21 ASN A 2 8.295 9.141 -5.074 1.00 3.19 H new ATOM 0 HD22 ASN A 2 6.951 9.675 -4.058 1.00 3.19 H new ATOM 38 N PRO A 3 3.099 5.714 -5.512 1.00 0.85 N ATOM 39 CA PRO A 3 2.037 4.826 -5.055 1.00 0.79 C ATOM 40 C PRO A 3 1.552 5.283 -3.677 1.00 0.57 C ATOM 41 O PRO A 3 2.313 5.247 -2.711 1.00 0.68 O ATOM 42 CB PRO A 3 2.638 3.415 -5.045 1.00 1.58 C ATOM 43 CG PRO A 3 4.141 3.655 -4.929 1.00 1.89 C ATOM 44 CD PRO A 3 4.327 4.955 -5.706 1.00 1.43 C ATOM 0 HA PRO A 3 1.160 4.839 -5.702 1.00 0.79 H new ATOM 0 HB2 PRO A 3 2.262 2.827 -4.208 1.00 1.58 H new ATOM 0 HB3 PRO A 3 2.390 2.869 -5.955 1.00 1.58 H new ATOM 0 HG2 PRO A 3 4.458 3.754 -3.891 1.00 1.89 H new ATOM 0 HG3 PRO A 3 4.717 2.837 -5.362 1.00 1.89 H new ATOM 0 HD2 PRO A 3 5.191 5.509 -5.339 1.00 1.43 H new ATOM 0 HD3 PRO A 3 4.501 4.757 -6.764 1.00 1.43 H new ATOM 52 N ASN A 4 0.307 5.755 -3.585 1.00 0.58 N ATOM 53 CA ASN A 4 -0.326 6.095 -2.314 1.00 0.51 C ATOM 54 C ASN A 4 -1.051 4.852 -1.805 1.00 0.48 C ATOM 55 O ASN A 4 -1.703 4.148 -2.583 1.00 0.62 O ATOM 56 CB ASN A 4 -1.351 7.231 -2.474 1.00 0.75 C ATOM 57 CG ASN A 4 -0.743 8.611 -2.697 1.00 1.01 C ATOM 58 OD1 ASN A 4 -0.933 9.516 -1.893 1.00 1.64 O ATOM 59 ND2 ASN A 4 -0.037 8.837 -3.793 1.00 1.27 N ATOM 0 H ASN A 4 -0.292 5.912 -4.396 1.00 0.58 H new ATOM 0 HA ASN A 4 0.443 6.430 -1.618 1.00 0.51 H new ATOM 0 HB2 ASN A 4 -2.004 6.997 -3.314 1.00 0.75 H new ATOM 0 HB3 ASN A 4 -1.978 7.265 -1.583 1.00 0.75 H new ATOM 0 HD21 ASN A 4 0.349 9.765 -3.969 1.00 1.27 H new ATOM 0 HD22 ASN A 4 0.121 8.084 -4.462 1.00 1.27 H new ATOM 66 N CYS A 5 -0.984 4.616 -0.498 1.00 0.42 N ATOM 67 CA CYS A 5 -1.826 3.689 0.230 1.00 0.40 C ATOM 68 C CYS A 5 -3.256 4.210 0.136 1.00 0.51 C ATOM 69 O CYS A 5 -3.536 5.352 0.513 1.00 0.67 O ATOM 70 CB CYS A 5 -1.308 3.660 1.669 1.00 0.41 C ATOM 71 SG CYS A 5 -2.213 2.555 2.791 1.00 0.42 S ATOM 0 H CYS A 5 -0.310 5.089 0.103 1.00 0.42 H new ATOM 0 HA CYS A 5 -1.807 2.674 -0.167 1.00 0.40 H new ATOM 0 HB2 CYS A 5 -0.260 3.360 1.656 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -1.345 4.672 2.073 1.00 0.41 H new ATOM 76 N ALA A 6 -4.165 3.377 -0.362 1.00 0.62 N ATOM 77 CA ALA A 6 -5.586 3.687 -0.364 1.00 0.84 C ATOM 78 C ALA A 6 -6.202 3.562 1.038 1.00 0.74 C ATOM 79 O ALA A 6 -7.317 4.046 1.243 1.00 1.06 O ATOM 80 CB ALA A 6 -6.300 2.783 -1.375 1.00 1.13 C ATOM 0 H ALA A 6 -3.936 2.472 -0.773 1.00 0.62 H new ATOM 0 HA ALA A 6 -5.716 4.727 -0.663 1.00 0.84 H new ATOM 0 HB1 ALA A 6 -7.366 3.013 -1.379 1.00 1.13 H new ATOM 0 HB2 ALA A 6 -5.888 2.953 -2.370 1.00 1.13 H new ATOM 0 HB3 ALA A 6 -6.155 1.739 -1.096 1.00 1.13 H new ATOM 86 N ARG A 7 -5.524 2.948 2.020 1.00 0.50 N ATOM 87 CA ARG A 7 -6.129 2.684 3.328 1.00 0.50 C ATOM 88 C ARG A 7 -5.812 3.794 4.310 1.00 0.62 C ATOM 89 O ARG A 7 -6.699 4.163 5.084 1.00 1.07 O ATOM 90 CB ARG A 7 -5.615 1.359 3.897 1.00 0.60 C ATOM 91 CG ARG A 7 -6.308 0.863 5.168 1.00 0.89 C ATOM 92 CD ARG A 7 -7.639 0.140 4.924 1.00 2.15 C ATOM 93 NE ARG A 7 -8.747 1.027 4.530 1.00 2.91 N ATOM 94 CZ ARG A 7 -9.388 1.904 5.311 1.00 3.40 C ATOM 95 NH1 ARG A 7 -8.972 2.176 6.541 1.00 3.45 N ATOM 96 NH2 ARG A 7 -10.467 2.512 4.848 1.00 4.74 N ATOM 0 H ARG A 7 -4.560 2.627 1.930 1.00 0.50 H new ATOM 0 HA ARG A 7 -7.208 2.631 3.185 1.00 0.50 H new ATOM 0 HB2 ARG A 7 -5.716 0.592 3.129 1.00 0.60 H new ATOM 0 HB3 ARG A 7 -4.550 1.464 4.104 1.00 0.60 H new ATOM 0 HG2 ARG A 7 -5.633 0.188 5.695 1.00 0.89 H new ATOM 0 HG3 ARG A 7 -6.486 1.714 5.826 1.00 0.89 H new ATOM 0 HD2 ARG A 7 -7.495 -0.609 4.146 1.00 2.15 H new ATOM 0 HD3 ARG A 7 -7.921 -0.393 5.832 1.00 2.15 H new ATOM 0 HE ARG A 7 -9.058 0.966 3.560 1.00 2.91 H new ATOM 0 HH11 ARG A 7 -8.144 1.712 6.914 1.00 3.45 H new ATOM 0 HH12 ARG A 7 -9.481 2.849 7.114 1.00 3.45 H new ATOM 0 HH21 ARG A 7 -10.801 2.310 3.906 1.00 4.74 H new ATOM 0 HH22 ARG A 7 -10.965 3.183 5.433 1.00 4.74 H new ATOM 110 N CYS A 8 -4.581 4.305 4.328 1.00 0.40 N ATOM 111 CA CYS A 8 -4.198 5.361 5.251 1.00 0.44 C ATOM 112 C CYS A 8 -4.174 6.708 4.526 1.00 0.51 C ATOM 113 O CYS A 8 -4.748 7.688 5.015 1.00 0.81 O ATOM 114 CB CYS A 8 -2.870 4.984 5.913 1.00 0.40 C ATOM 115 SG CYS A 8 -1.492 5.083 4.736 1.00 0.37 S ATOM 0 H CYS A 8 -3.831 3.999 3.708 1.00 0.40 H new ATOM 0 HA CYS A 8 -4.931 5.470 6.051 1.00 0.44 H new ATOM 0 HB2 CYS A 8 -2.680 5.649 6.755 1.00 0.40 H new ATOM 0 HB3 CYS A 8 -2.936 3.973 6.314 1.00 0.40 H new ATOM 120 N GLY A 9 -3.672 6.714 3.289 1.00 0.51 N ATOM 121 CA GLY A 9 -3.511 7.869 2.422 1.00 0.63 C ATOM 122 C GLY A 9 -2.055 8.277 2.207 1.00 0.54 C ATOM 123 O GLY A 9 -1.834 9.273 1.514 1.00 0.72 O ATOM 0 H GLY A 9 -3.349 5.855 2.844 1.00 0.51 H new ATOM 0 HA2 GLY A 9 -3.965 7.652 1.455 1.00 0.63 H new ATOM 0 HA3 GLY A 9 -4.056 8.711 2.849 1.00 0.63 H new ATOM 127 N LYS A 10 -1.070 7.615 2.825 1.00 0.39 N ATOM 128 CA LYS A 10 0.332 8.031 2.756 1.00 0.44 C ATOM 129 C LYS A 10 1.058 7.300 1.629 1.00 0.38 C ATOM 130 O LYS A 10 0.619 6.237 1.190 1.00 0.36 O ATOM 131 CB LYS A 10 1.032 7.766 4.093 1.00 0.57 C ATOM 132 CG LYS A 10 0.297 8.446 5.258 1.00 0.73 C ATOM 133 CD LYS A 10 1.200 8.562 6.488 1.00 1.04 C ATOM 134 CE LYS A 10 2.138 9.773 6.431 1.00 2.22 C ATOM 135 NZ LYS A 10 1.449 11.030 6.790 1.00 3.26 N ATOM 0 H LYS A 10 -1.224 6.777 3.386 1.00 0.39 H new ATOM 0 HA LYS A 10 0.361 9.101 2.548 1.00 0.44 H new ATOM 0 HB2 LYS A 10 1.083 6.692 4.271 1.00 0.57 H new ATOM 0 HB3 LYS A 10 2.058 8.131 4.046 1.00 0.57 H new ATOM 0 HG2 LYS A 10 -0.035 9.438 4.952 1.00 0.73 H new ATOM 0 HG3 LYS A 10 -0.596 7.875 5.511 1.00 0.73 H new ATOM 0 HD2 LYS A 10 0.580 8.632 7.382 1.00 1.04 H new ATOM 0 HD3 LYS A 10 1.794 7.653 6.582 1.00 1.04 H new ATOM 0 HE2 LYS A 10 2.976 9.614 7.109 1.00 2.22 H new ATOM 0 HE3 LYS A 10 2.553 9.862 5.427 1.00 2.22 H new ATOM 0 HZ1 LYS A 10 2.121 11.822 6.738 1.00 3.26 H new ATOM 0 HZ2 LYS A 10 0.665 11.198 6.128 1.00 3.26 H new ATOM 0 HZ3 LYS A 10 1.075 10.957 7.758 1.00 3.26 H new ATOM 149 N ILE A 11 2.182 7.850 1.175 1.00 0.43 N ATOM 150 CA ILE A 11 3.052 7.218 0.190 1.00 0.45 C ATOM 151 C ILE A 11 3.515 5.827 0.629 1.00 0.48 C ATOM 152 O ILE A 11 3.743 5.602 1.817 1.00 0.55 O ATOM 153 CB ILE A 11 4.187 8.174 -0.186 1.00 0.54 C ATOM 154 CG1 ILE A 11 4.071 8.289 -1.709 1.00 0.85 C ATOM 155 CG2 ILE A 11 5.595 7.758 0.272 1.00 0.68 C ATOM 156 CD1 ILE A 11 2.954 9.240 -2.159 1.00 2.54 C ATOM 0 H ILE A 11 2.518 8.761 1.487 1.00 0.43 H new ATOM 0 HA ILE A 11 2.484 7.029 -0.721 1.00 0.45 H new ATOM 0 HB ILE A 11 4.073 9.124 0.336 1.00 0.54 H new ATOM 0 HG12 ILE A 11 5.021 8.637 -2.114 1.00 0.85 H new ATOM 0 HG13 ILE A 11 3.889 7.300 -2.129 1.00 0.85 H new ATOM 0 HG21 ILE A 11 6.318 8.508 -0.049 1.00 0.68 H new ATOM 0 HG22 ILE A 11 5.615 7.676 1.359 1.00 0.68 H new ATOM 0 HG23 ILE A 11 5.851 6.795 -0.169 1.00 0.68 H new ATOM 0 HD11 ILE A 11 2.924 9.277 -3.248 1.00 2.54 H new ATOM 0 HD12 ILE A 11 1.996 8.881 -1.782 1.00 2.54 H new ATOM 0 HD13 ILE A 11 3.147 10.239 -1.767 1.00 2.54 H new ATOM 168 N VAL A 12 3.761 4.931 -0.323 1.00 0.52 N ATOM 169 CA VAL A 12 4.390 3.627 -0.144 1.00 0.68 C ATOM 170 C VAL A 12 5.767 3.677 -0.819 1.00 0.75 C ATOM 171 O VAL A 12 5.947 4.449 -1.761 1.00 1.22 O ATOM 172 CB VAL A 12 3.484 2.532 -0.757 1.00 0.81 C ATOM 173 CG1 VAL A 12 3.951 1.144 -0.311 1.00 1.17 C ATOM 174 CG2 VAL A 12 1.990 2.652 -0.399 1.00 0.71 C ATOM 0 H VAL A 12 3.512 5.107 -1.296 1.00 0.52 H new ATOM 0 HA VAL A 12 4.521 3.386 0.911 1.00 0.68 H new ATOM 0 HB VAL A 12 3.577 2.674 -1.834 1.00 0.81 H new ATOM 0 HG11 VAL A 12 3.304 0.384 -0.750 1.00 1.17 H new ATOM 0 HG12 VAL A 12 4.977 0.982 -0.641 1.00 1.17 H new ATOM 0 HG13 VAL A 12 3.904 1.076 0.776 1.00 1.17 H new ATOM 0 HG21 VAL A 12 1.436 1.842 -0.874 1.00 0.71 H new ATOM 0 HG22 VAL A 12 1.869 2.590 0.682 1.00 0.71 H new ATOM 0 HG23 VAL A 12 1.607 3.609 -0.752 1.00 0.71 H new ATOM 184 N TYR A 13 6.727 2.849 -0.389 1.00 0.67 N ATOM 185 CA TYR A 13 8.019 2.695 -1.068 1.00 0.68 C ATOM 186 C TYR A 13 8.231 1.213 -1.409 1.00 0.69 C ATOM 187 O TYR A 13 7.693 0.366 -0.682 1.00 0.90 O ATOM 188 CB TYR A 13 9.163 3.189 -0.167 1.00 1.08 C ATOM 189 CG TYR A 13 8.999 4.564 0.450 1.00 0.97 C ATOM 190 CD1 TYR A 13 9.020 5.711 -0.363 1.00 1.78 C ATOM 191 CD2 TYR A 13 8.870 4.699 1.845 1.00 1.86 C ATOM 192 CE1 TYR A 13 8.898 6.989 0.209 1.00 1.75 C ATOM 193 CE2 TYR A 13 8.750 5.972 2.424 1.00 2.11 C ATOM 194 CZ TYR A 13 8.765 7.124 1.608 1.00 1.33 C ATOM 195 OH TYR A 13 8.662 8.356 2.168 1.00 1.68 O ATOM 0 H TYR A 13 6.629 2.266 0.442 1.00 0.67 H new ATOM 0 HA TYR A 13 8.017 3.290 -1.981 1.00 0.68 H new ATOM 0 HB2 TYR A 13 9.296 2.468 0.639 1.00 1.08 H new ATOM 0 HB3 TYR A 13 10.082 3.186 -0.752 1.00 1.08 H new ATOM 0 HD1 TYR A 13 9.130 5.609 -1.433 1.00 1.78 H new ATOM 0 HD2 TYR A 13 8.863 3.820 2.472 1.00 1.86 H new ATOM 0 HE1 TYR A 13 8.906 7.866 -0.421 1.00 1.75 H new ATOM 0 HE2 TYR A 13 8.646 6.070 3.494 1.00 2.11 H new ATOM 0 HH TYR A 13 8.576 8.267 3.140 1.00 1.68 H new ATOM 205 N PRO A 14 9.029 0.870 -2.442 1.00 0.67 N ATOM 206 CA PRO A 14 9.347 -0.510 -2.804 1.00 0.81 C ATOM 207 C PRO A 14 10.178 -1.161 -1.696 1.00 1.25 C ATOM 208 O PRO A 14 11.393 -0.963 -1.610 1.00 3.02 O ATOM 209 CB PRO A 14 10.059 -0.443 -4.160 1.00 0.90 C ATOM 210 CG PRO A 14 10.674 0.955 -4.175 1.00 1.05 C ATOM 211 CD PRO A 14 9.673 1.788 -3.375 1.00 0.85 C ATOM 0 HA PRO A 14 8.463 -1.140 -2.902 1.00 0.81 H new ATOM 0 HB2 PRO A 14 10.821 -1.217 -4.251 1.00 0.90 H new ATOM 0 HB3 PRO A 14 9.362 -0.583 -4.986 1.00 0.90 H new ATOM 0 HG2 PRO A 14 11.663 0.964 -3.716 1.00 1.05 H new ATOM 0 HG3 PRO A 14 10.790 1.332 -5.191 1.00 1.05 H new ATOM 0 HD2 PRO A 14 10.177 2.594 -2.842 1.00 0.85 H new ATOM 0 HD3 PRO A 14 8.939 2.251 -4.034 1.00 0.85 H new ATOM 219 N THR A 15 9.473 -1.864 -0.815 1.00 0.82 N ATOM 220 CA THR A 15 9.817 -2.522 0.445 1.00 0.81 C ATOM 221 C THR A 15 8.484 -3.022 1.027 1.00 0.81 C ATOM 222 O THR A 15 8.423 -4.113 1.591 1.00 1.15 O ATOM 223 CB THR A 15 10.522 -1.548 1.413 1.00 1.01 C ATOM 224 OG1 THR A 15 11.814 -1.253 0.935 1.00 1.57 O ATOM 225 CG2 THR A 15 10.707 -2.072 2.837 1.00 2.28 C ATOM 0 H THR A 15 8.481 -2.008 -1.002 1.00 0.82 H new ATOM 0 HA THR A 15 10.517 -3.342 0.289 1.00 0.81 H new ATOM 0 HB THR A 15 9.863 -0.681 1.452 1.00 1.01 H new ATOM 0 HG1 THR A 15 11.865 -1.464 -0.021 1.00 1.57 H new ATOM 0 HG21 THR A 15 11.211 -1.317 3.440 1.00 2.28 H new ATOM 0 HG22 THR A 15 9.733 -2.293 3.273 1.00 2.28 H new ATOM 0 HG23 THR A 15 11.310 -2.980 2.815 1.00 2.28 H new ATOM 233 N GLU A 16 7.402 -2.246 0.872 1.00 0.66 N ATOM 234 CA GLU A 16 6.126 -2.508 1.522 1.00 0.77 C ATOM 235 C GLU A 16 4.935 -2.259 0.589 1.00 0.85 C ATOM 236 O GLU A 16 3.845 -1.965 1.064 1.00 1.47 O ATOM 237 CB GLU A 16 6.054 -1.663 2.806 1.00 0.85 C ATOM 238 CG GLU A 16 5.150 -2.327 3.845 1.00 1.83 C ATOM 239 CD GLU A 16 5.285 -1.674 5.211 1.00 2.20 C ATOM 240 OE1 GLU A 16 6.303 -1.920 5.902 1.00 2.95 O ATOM 241 OE2 GLU A 16 4.321 -1.020 5.652 1.00 2.84 O ATOM 0 H GLU A 16 7.396 -1.412 0.284 1.00 0.66 H new ATOM 0 HA GLU A 16 6.063 -3.564 1.783 1.00 0.77 H new ATOM 0 HB2 GLU A 16 7.055 -1.534 3.218 1.00 0.85 H new ATOM 0 HB3 GLU A 16 5.675 -0.668 2.571 1.00 0.85 H new ATOM 0 HG2 GLU A 16 4.113 -2.268 3.515 1.00 1.83 H new ATOM 0 HG3 GLU A 16 5.401 -3.385 3.922 1.00 1.83 H new ATOM 248 N LYS A 17 5.121 -2.335 -0.734 1.00 0.74 N ATOM 249 CA LYS A 17 4.043 -2.265 -1.725 1.00 0.87 C ATOM 250 C LYS A 17 3.201 -3.539 -1.646 1.00 1.00 C ATOM 251 O LYS A 17 3.307 -4.404 -2.520 1.00 1.72 O ATOM 252 CB LYS A 17 4.628 -2.035 -3.131 1.00 1.10 C ATOM 253 CG LYS A 17 5.328 -0.674 -3.275 1.00 2.11 C ATOM 254 CD LYS A 17 6.217 -0.597 -4.521 1.00 2.42 C ATOM 255 CE LYS A 17 5.424 -0.627 -5.828 1.00 3.10 C ATOM 256 NZ LYS A 17 6.320 -0.638 -7.000 1.00 3.82 N ATOM 0 H LYS A 17 6.044 -2.449 -1.153 1.00 0.74 H new ATOM 0 HA LYS A 17 3.390 -1.419 -1.511 1.00 0.87 H new ATOM 0 HB2 LYS A 17 5.340 -2.829 -3.357 1.00 1.10 H new ATOM 0 HB3 LYS A 17 3.828 -2.105 -3.868 1.00 1.10 H new ATOM 0 HG2 LYS A 17 4.576 0.114 -3.320 1.00 2.11 H new ATOM 0 HG3 LYS A 17 5.934 -0.486 -2.389 1.00 2.11 H new ATOM 0 HD2 LYS A 17 6.807 0.318 -4.482 1.00 2.42 H new ATOM 0 HD3 LYS A 17 6.920 -1.430 -4.510 1.00 2.42 H new ATOM 0 HE2 LYS A 17 4.785 -1.510 -5.848 1.00 3.10 H new ATOM 0 HE3 LYS A 17 4.768 0.242 -5.878 1.00 3.10 H new ATOM 0 HZ1 LYS A 17 5.752 -0.658 -7.871 1.00 3.82 H new ATOM 0 HZ2 LYS A 17 6.912 0.217 -6.993 1.00 3.82 H new ATOM 0 HZ3 LYS A 17 6.929 -1.481 -6.964 1.00 3.82 H new ATOM 270 N VAL A 18 2.372 -3.646 -0.609 1.00 0.60 N ATOM 271 CA VAL A 18 1.557 -4.817 -0.325 1.00 0.63 C ATOM 272 C VAL A 18 0.716 -5.163 -1.551 1.00 0.71 C ATOM 273 O VAL A 18 0.150 -4.283 -2.203 1.00 0.96 O ATOM 274 CB VAL A 18 0.724 -4.567 0.946 1.00 0.86 C ATOM 275 CG1 VAL A 18 -0.475 -5.510 1.140 1.00 1.34 C ATOM 276 CG2 VAL A 18 1.623 -4.662 2.182 1.00 1.90 C ATOM 0 H VAL A 18 2.248 -2.898 0.073 1.00 0.60 H new ATOM 0 HA VAL A 18 2.181 -5.687 -0.122 1.00 0.63 H new ATOM 0 HB VAL A 18 0.309 -3.568 0.817 1.00 0.86 H new ATOM 0 HG11 VAL A 18 -0.995 -5.252 2.062 1.00 1.34 H new ATOM 0 HG12 VAL A 18 -1.158 -5.408 0.297 1.00 1.34 H new ATOM 0 HG13 VAL A 18 -0.122 -6.540 1.199 1.00 1.34 H new ATOM 0 HG21 VAL A 18 1.029 -4.484 3.078 1.00 1.90 H new ATOM 0 HG22 VAL A 18 2.068 -5.656 2.233 1.00 1.90 H new ATOM 0 HG23 VAL A 18 2.413 -3.914 2.116 1.00 1.90 H new ATOM 286 N ASN A 19 0.629 -6.457 -1.841 1.00 0.91 N ATOM 287 CA ASN A 19 0.027 -7.035 -3.025 1.00 1.18 C ATOM 288 C ASN A 19 -1.420 -7.379 -2.713 1.00 1.01 C ATOM 289 O ASN A 19 -1.694 -8.160 -1.800 1.00 1.84 O ATOM 290 CB ASN A 19 0.793 -8.317 -3.392 1.00 2.24 C ATOM 291 CG ASN A 19 -0.015 -9.242 -4.292 1.00 3.00 C ATOM 292 OD1 ASN A 19 -0.685 -10.158 -3.822 1.00 4.31 O ATOM 293 ND2 ASN A 19 0.035 -9.060 -5.597 1.00 3.21 N ATOM 0 H ASN A 19 1.002 -7.169 -1.213 1.00 0.91 H new ATOM 0 HA ASN A 19 0.068 -6.333 -3.858 1.00 1.18 H new ATOM 0 HB2 ASN A 19 1.723 -8.050 -3.893 1.00 2.24 H new ATOM 0 HB3 ASN A 19 1.064 -8.848 -2.480 1.00 2.24 H new ATOM 0 HD21 ASN A 19 -0.483 -9.681 -6.219 1.00 3.21 H new ATOM 0 HD22 ASN A 19 0.592 -8.299 -5.985 1.00 3.21 H new ATOM 300 N CYS A 20 -2.342 -6.818 -3.486 1.00 0.70 N ATOM 301 CA CYS A 20 -3.751 -7.177 -3.528 1.00 1.12 C ATOM 302 C CYS A 20 -4.220 -7.090 -4.981 1.00 1.27 C ATOM 303 O CYS A 20 -3.422 -6.790 -5.872 1.00 2.61 O ATOM 304 CB CYS A 20 -4.542 -6.208 -2.648 1.00 1.97 C ATOM 305 SG CYS A 20 -4.157 -6.464 -0.894 1.00 2.68 S ATOM 0 H CYS A 20 -2.114 -6.063 -4.132 1.00 0.70 H new ATOM 0 HA CYS A 20 -3.907 -8.189 -3.155 1.00 1.12 H new ATOM 0 HB2 CYS A 20 -4.308 -5.181 -2.930 1.00 1.97 H new ATOM 0 HB3 CYS A 20 -5.610 -6.349 -2.814 1.00 1.97 H new ATOM 0 HG CYS A 20 -3.832 -5.328 -0.351 1.00 2.68 H new ATOM 311 N LEU A 21 -5.520 -7.317 -5.186 1.00 0.99 N ATOM 312 CA LEU A 21 -6.220 -7.478 -6.457 1.00 1.04 C ATOM 313 C LEU A 21 -5.628 -6.605 -7.562 1.00 0.97 C ATOM 314 O LEU A 21 -4.948 -7.133 -8.442 1.00 1.50 O ATOM 315 CB LEU A 21 -7.724 -7.239 -6.238 1.00 1.60 C ATOM 316 CG LEU A 21 -8.533 -8.434 -5.673 1.00 2.02 C ATOM 317 CD1 LEU A 21 -7.742 -9.514 -4.918 1.00 3.31 C ATOM 318 CD2 LEU A 21 -9.633 -7.924 -4.732 1.00 2.17 C ATOM 0 H LEU A 21 -6.162 -7.399 -4.398 1.00 0.99 H new ATOM 0 HA LEU A 21 -6.085 -8.500 -6.811 1.00 1.04 H new ATOM 0 HB2 LEU A 21 -7.841 -6.395 -5.559 1.00 1.60 H new ATOM 0 HB3 LEU A 21 -8.166 -6.946 -7.190 1.00 1.60 H new ATOM 0 HG LEU A 21 -8.920 -8.919 -6.569 1.00 2.02 H new ATOM 0 HD11 LEU A 21 -8.424 -10.292 -4.575 1.00 3.31 H new ATOM 0 HD12 LEU A 21 -6.998 -9.952 -5.583 1.00 3.31 H new ATOM 0 HD13 LEU A 21 -7.242 -9.066 -4.059 1.00 3.31 H new ATOM 0 HD21 LEU A 21 -10.197 -8.770 -4.339 1.00 2.17 H new ATOM 0 HD22 LEU A 21 -9.180 -7.375 -3.906 1.00 2.17 H new ATOM 0 HD23 LEU A 21 -10.304 -7.264 -5.281 1.00 2.17 H new ATOM 330 N ASP A 22 -5.839 -5.292 -7.515 1.00 0.80 N ATOM 331 CA ASP A 22 -5.224 -4.333 -8.439 1.00 0.91 C ATOM 332 C ASP A 22 -4.852 -3.018 -7.744 1.00 0.90 C ATOM 333 O ASP A 22 -4.612 -2.007 -8.404 1.00 1.14 O ATOM 334 CB ASP A 22 -6.096 -4.128 -9.691 1.00 1.37 C ATOM 335 CG ASP A 22 -7.223 -3.113 -9.518 1.00 2.33 C ATOM 336 OD1 ASP A 22 -7.985 -3.201 -8.528 1.00 3.24 O ATOM 337 OD2 ASP A 22 -7.434 -2.286 -10.432 1.00 3.25 O ATOM 0 H ASP A 22 -6.450 -4.855 -6.825 1.00 0.80 H new ATOM 0 HA ASP A 22 -4.282 -4.761 -8.781 1.00 0.91 H new ATOM 0 HB2 ASP A 22 -5.458 -3.807 -10.514 1.00 1.37 H new ATOM 0 HB3 ASP A 22 -6.528 -5.087 -9.978 1.00 1.37 H new ATOM 342 N LYS A 23 -4.754 -3.030 -6.410 1.00 0.83 N ATOM 343 CA LYS A 23 -4.307 -1.900 -5.600 1.00 0.88 C ATOM 344 C LYS A 23 -3.261 -2.365 -4.607 1.00 0.84 C ATOM 345 O LYS A 23 -3.121 -3.561 -4.346 1.00 0.98 O ATOM 346 CB LYS A 23 -5.449 -1.130 -4.903 1.00 1.18 C ATOM 347 CG LYS A 23 -6.671 -1.915 -4.393 1.00 1.48 C ATOM 348 CD LYS A 23 -7.557 -2.487 -5.509 1.00 2.65 C ATOM 349 CE LYS A 23 -9.055 -2.502 -5.194 1.00 3.15 C ATOM 350 NZ LYS A 23 -9.677 -1.174 -5.363 1.00 2.70 N ATOM 0 H LYS A 23 -4.991 -3.850 -5.852 1.00 0.83 H new ATOM 0 HA LYS A 23 -3.865 -1.177 -6.286 1.00 0.88 H new ATOM 0 HB2 LYS A 23 -5.019 -0.601 -4.053 1.00 1.18 H new ATOM 0 HB3 LYS A 23 -5.810 -0.374 -5.600 1.00 1.18 H new ATOM 0 HG2 LYS A 23 -6.326 -2.734 -3.762 1.00 1.48 H new ATOM 0 HG3 LYS A 23 -7.274 -1.260 -3.764 1.00 1.48 H new ATOM 0 HD2 LYS A 23 -7.396 -1.904 -6.416 1.00 2.65 H new ATOM 0 HD3 LYS A 23 -7.235 -3.506 -5.724 1.00 2.65 H new ATOM 0 HE2 LYS A 23 -9.554 -3.220 -5.845 1.00 3.15 H new ATOM 0 HE3 LYS A 23 -9.205 -2.843 -4.170 1.00 3.15 H new ATOM 0 HZ1 LYS A 23 -10.691 -1.234 -5.139 1.00 2.70 H new ATOM 0 HZ2 LYS A 23 -9.221 -0.493 -4.723 1.00 2.70 H new ATOM 0 HZ3 LYS A 23 -9.558 -0.858 -6.347 1.00 2.70 H new ATOM 364 N PHE A 24 -2.537 -1.381 -4.089 1.00 0.79 N ATOM 365 CA PHE A 24 -1.338 -1.547 -3.283 1.00 0.83 C ATOM 366 C PHE A 24 -1.480 -0.796 -1.964 1.00 0.58 C ATOM 367 O PHE A 24 -2.152 0.238 -1.902 1.00 0.64 O ATOM 368 CB PHE A 24 -0.099 -1.122 -4.088 1.00 1.25 C ATOM 369 CG PHE A 24 -0.320 0.054 -5.025 1.00 1.38 C ATOM 370 CD1 PHE A 24 -0.357 1.369 -4.526 1.00 2.93 C ATOM 371 CD2 PHE A 24 -0.536 -0.174 -6.400 1.00 1.91 C ATOM 372 CE1 PHE A 24 -0.603 2.445 -5.397 1.00 4.30 C ATOM 373 CE2 PHE A 24 -0.763 0.906 -7.270 1.00 2.85 C ATOM 374 CZ PHE A 24 -0.787 2.219 -6.772 1.00 4.04 C ATOM 0 H PHE A 24 -2.783 -0.401 -4.227 1.00 0.79 H new ATOM 0 HA PHE A 24 -1.205 -2.599 -3.030 1.00 0.83 H new ATOM 0 HB2 PHE A 24 0.700 -0.868 -3.391 1.00 1.25 H new ATOM 0 HB3 PHE A 24 0.247 -1.974 -4.673 1.00 1.25 H new ATOM 0 HD1 PHE A 24 -0.196 1.552 -3.474 1.00 2.93 H new ATOM 0 HD2 PHE A 24 -0.527 -1.183 -6.786 1.00 1.91 H new ATOM 0 HE1 PHE A 24 -0.651 3.451 -5.007 1.00 4.30 H new ATOM 0 HE2 PHE A 24 -0.919 0.726 -8.323 1.00 2.85 H new ATOM 0 HZ PHE A 24 -0.946 3.051 -7.442 1.00 4.04 H new ATOM 384 N TRP A 25 -0.877 -1.346 -0.911 1.00 0.46 N ATOM 385 CA TRP A 25 -1.097 -0.944 0.477 1.00 0.38 C ATOM 386 C TRP A 25 0.242 -0.857 1.217 1.00 0.37 C ATOM 387 O TRP A 25 1.288 -0.833 0.576 1.00 0.71 O ATOM 388 CB TRP A 25 -2.091 -1.929 1.116 1.00 0.31 C ATOM 389 CG TRP A 25 -3.270 -2.283 0.262 1.00 0.35 C ATOM 390 CD1 TRP A 25 -3.323 -3.268 -0.660 1.00 0.46 C ATOM 391 CD2 TRP A 25 -4.558 -1.618 0.199 1.00 0.46 C ATOM 392 NE1 TRP A 25 -4.576 -3.275 -1.243 1.00 0.53 N ATOM 393 CE2 TRP A 25 -5.398 -2.312 -0.713 1.00 0.49 C ATOM 394 CE3 TRP A 25 -5.099 -0.505 0.854 1.00 0.74 C ATOM 395 CZ2 TRP A 25 -6.741 -1.959 -0.913 1.00 0.63 C ATOM 396 CZ3 TRP A 25 -6.444 -0.128 0.656 1.00 0.89 C ATOM 397 CH2 TRP A 25 -7.264 -0.855 -0.223 1.00 0.79 C ATOM 0 H TRP A 25 -0.202 -2.106 -1.003 1.00 0.46 H new ATOM 0 HA TRP A 25 -1.536 0.052 0.537 1.00 0.38 H new ATOM 0 HB2 TRP A 25 -1.558 -2.845 1.371 1.00 0.31 H new ATOM 0 HB3 TRP A 25 -2.454 -1.501 2.050 1.00 0.31 H new ATOM 0 HD1 TRP A 25 -2.515 -3.943 -0.903 1.00 0.46 H new ATOM 0 HE1 TRP A 25 -4.857 -3.920 -1.981 1.00 0.53 H new ATOM 0 HE3 TRP A 25 -4.477 0.074 1.521 1.00 0.74 H new ATOM 0 HZ2 TRP A 25 -7.363 -2.528 -1.588 1.00 0.63 H new ATOM 0 HZ3 TRP A 25 -6.846 0.725 1.183 1.00 0.89 H new ATOM 0 HH2 TRP A 25 -8.294 -0.565 -0.367 1.00 0.79 H new ATOM 408 N HIS A 26 0.204 -0.863 2.553 1.00 0.47 N ATOM 409 CA HIS A 26 1.328 -1.039 3.480 1.00 0.37 C ATOM 410 C HIS A 26 1.032 -2.227 4.399 1.00 0.39 C ATOM 411 O HIS A 26 -0.103 -2.708 4.408 1.00 0.42 O ATOM 412 CB HIS A 26 1.476 0.184 4.383 1.00 0.41 C ATOM 413 CG HIS A 26 1.867 1.464 3.733 1.00 0.49 C ATOM 414 ND1 HIS A 26 1.070 2.597 3.712 1.00 0.43 N ATOM 415 CD2 HIS A 26 3.114 1.769 3.277 1.00 0.54 C ATOM 416 CE1 HIS A 26 1.844 3.579 3.241 1.00 0.43 C ATOM 417 NE2 HIS A 26 3.073 3.109 2.965 1.00 0.50 N ATOM 0 H HIS A 26 -0.677 -0.736 3.052 1.00 0.47 H new ATOM 0 HA HIS A 26 2.233 -1.191 2.892 1.00 0.37 H new ATOM 0 HB2 HIS A 26 0.528 0.342 4.897 1.00 0.41 H new ATOM 0 HB3 HIS A 26 2.218 -0.048 5.147 1.00 0.41 H new ATOM 0 HD2 HIS A 26 3.957 1.101 3.181 1.00 0.54 H new ATOM 0 HE1 HIS A 26 1.528 4.602 3.102 1.00 0.43 H new ATOM 0 HE2 HIS A 26 3.847 3.655 2.587 1.00 0.50 H new ATOM 425 N LYS A 27 1.998 -2.650 5.230 1.00 0.52 N ATOM 426 CA LYS A 27 1.888 -3.851 6.074 1.00 0.60 C ATOM 427 C LYS A 27 0.585 -3.932 6.878 1.00 0.56 C ATOM 428 O LYS A 27 -0.068 -4.969 6.839 1.00 0.76 O ATOM 429 CB LYS A 27 3.105 -4.005 7.018 1.00 0.77 C ATOM 430 CG LYS A 27 3.673 -5.435 7.005 1.00 1.08 C ATOM 431 CD LYS A 27 4.539 -5.708 5.762 1.00 2.04 C ATOM 432 CE LYS A 27 6.059 -5.657 6.005 1.00 3.29 C ATOM 433 NZ LYS A 27 6.538 -4.524 6.829 1.00 4.11 N ATOM 0 H LYS A 27 2.888 -2.162 5.336 1.00 0.52 H new ATOM 0 HA LYS A 27 1.874 -4.683 5.370 1.00 0.60 H new ATOM 0 HB2 LYS A 27 3.884 -3.304 6.721 1.00 0.77 H new ATOM 0 HB3 LYS A 27 2.810 -3.742 8.034 1.00 0.77 H new ATOM 0 HG2 LYS A 27 4.270 -5.595 7.903 1.00 1.08 H new ATOM 0 HG3 LYS A 27 2.851 -6.150 7.037 1.00 1.08 H new ATOM 0 HD2 LYS A 27 4.282 -6.691 5.367 1.00 2.04 H new ATOM 0 HD3 LYS A 27 4.284 -4.979 4.993 1.00 2.04 H new ATOM 0 HE2 LYS A 27 6.363 -6.587 6.486 1.00 3.29 H new ATOM 0 HE3 LYS A 27 6.562 -5.618 5.039 1.00 3.29 H new ATOM 0 HZ1 LYS A 27 7.561 -4.619 6.989 1.00 4.11 H new ATOM 0 HZ2 LYS A 27 6.347 -3.630 6.334 1.00 4.11 H new ATOM 0 HZ3 LYS A 27 6.043 -4.526 7.744 1.00 4.11 H new ATOM 447 N ALA A 28 0.220 -2.893 7.639 1.00 0.58 N ATOM 448 CA ALA A 28 -1.006 -2.885 8.448 1.00 0.69 C ATOM 449 C ALA A 28 -2.211 -2.310 7.686 1.00 0.54 C ATOM 450 O ALA A 28 -3.321 -2.256 8.227 1.00 0.70 O ATOM 451 CB ALA A 28 -0.763 -2.102 9.747 1.00 1.02 C ATOM 0 H ALA A 28 0.766 -2.034 7.712 1.00 0.58 H new ATOM 0 HA ALA A 28 -1.252 -3.920 8.685 1.00 0.69 H new ATOM 0 HB1 ALA A 28 -1.674 -2.098 10.345 1.00 1.02 H new ATOM 0 HB2 ALA A 28 0.040 -2.575 10.312 1.00 1.02 H new ATOM 0 HB3 ALA A 28 -0.482 -1.077 9.507 1.00 1.02 H new ATOM 457 N CYS A 29 -2.000 -1.832 6.458 1.00 0.36 N ATOM 458 CA CYS A 29 -2.985 -1.146 5.638 1.00 0.40 C ATOM 459 C CYS A 29 -3.714 -2.112 4.684 1.00 0.45 C ATOM 460 O CYS A 29 -4.602 -1.679 3.946 1.00 0.79 O ATOM 461 CB CYS A 29 -2.270 -0.017 4.883 1.00 0.45 C ATOM 462 SG CYS A 29 -1.793 1.317 6.032 1.00 0.42 S ATOM 0 H CYS A 29 -1.096 -1.919 5.993 1.00 0.36 H new ATOM 0 HA CYS A 29 -3.764 -0.724 6.273 1.00 0.40 H new ATOM 0 HB2 CYS A 29 -1.384 -0.409 4.384 1.00 0.45 H new ATOM 0 HB3 CYS A 29 -2.924 0.380 4.106 1.00 0.45 H new ATOM 467 N PHE A 30 -3.411 -3.412 4.717 1.00 0.48 N ATOM 468 CA PHE A 30 -4.231 -4.414 4.041 1.00 0.59 C ATOM 469 C PHE A 30 -5.637 -4.445 4.650 1.00 0.96 C ATOM 470 O PHE A 30 -5.807 -4.231 5.857 1.00 2.33 O ATOM 471 CB PHE A 30 -3.571 -5.795 4.127 1.00 1.03 C ATOM 472 CG PHE A 30 -4.349 -6.933 3.481 1.00 1.20 C ATOM 473 CD1 PHE A 30 -5.141 -6.719 2.335 1.00 1.60 C ATOM 474 CD2 PHE A 30 -4.268 -8.230 4.024 1.00 2.21 C ATOM 475 CE1 PHE A 30 -5.839 -7.787 1.748 1.00 1.74 C ATOM 476 CE2 PHE A 30 -4.959 -9.298 3.425 1.00 2.40 C ATOM 477 CZ PHE A 30 -5.740 -9.080 2.278 1.00 1.67 C ATOM 478 OXT PHE A 30 -6.585 -4.694 3.874 1.00 1.27 O ATOM 0 H PHE A 30 -2.602 -3.794 5.206 1.00 0.48 H new ATOM 0 HA PHE A 30 -4.317 -4.144 2.988 1.00 0.59 H new ATOM 0 HB2 PHE A 30 -2.588 -5.739 3.660 1.00 1.03 H new ATOM 0 HB3 PHE A 30 -3.411 -6.038 5.178 1.00 1.03 H new ATOM 0 HD1 PHE A 30 -5.211 -5.730 1.907 1.00 1.60 H new ATOM 0 HD2 PHE A 30 -3.671 -8.405 4.907 1.00 2.21 H new ATOM 0 HE1 PHE A 30 -6.457 -7.610 0.880 1.00 1.74 H new ATOM 0 HE2 PHE A 30 -4.889 -10.289 3.848 1.00 2.40 H new ATOM 0 HZ PHE A 30 -6.260 -9.902 1.809 1.00 1.67 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -0.772 2.868 4.592 1.00 0.38 ZN