USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 228 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 155:sc= -0.22 (180deg=-0.934) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0556) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.31 K(o=-1.3,f=-0.029) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.113 USER MOD Single : A 14 SER OG : rot 55:sc= 0.544 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 152:sc= 1.3 (180deg=1.19) USER MOD Single : A 20 MET CE :methyl 155:sc= -0.18 (180deg=-0.805) USER MOD Single : A 25 THR OG1 : rot 74:sc= 1.23 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= 1.26 (180deg=1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.338 3.370 -2.472 1.00 3.78 N ATOM 2 CA MET A 1 -16.061 2.128 -2.828 1.00 3.25 C ATOM 3 C MET A 1 -15.137 0.921 -2.753 1.00 2.73 C ATOM 4 O MET A 1 -15.442 -0.072 -2.092 1.00 3.14 O ATOM 5 CB MET A 1 -16.641 2.232 -4.242 1.00 3.63 C ATOM 6 CG MET A 1 -17.422 0.998 -4.665 1.00 4.20 C ATOM 7 SD MET A 1 -17.907 1.037 -6.401 1.00 4.97 S ATOM 8 CE MET A 1 -16.304 1.054 -7.203 1.00 5.49 C ATOM 0 H1 MET A 1 -15.989 4.179 -2.530 1.00 3.78 H new ATOM 0 H2 MET A 1 -14.969 3.291 -1.503 1.00 3.78 H new ATOM 0 H3 MET A 1 -14.548 3.513 -3.133 1.00 3.78 H new ATOM 0 HA MET A 1 -16.872 1.999 -2.111 1.00 3.25 H new ATOM 0 HB2 MET A 1 -17.294 3.103 -4.296 1.00 3.63 H new ATOM 0 HB3 MET A 1 -15.828 2.399 -4.949 1.00 3.63 H new ATOM 0 HG2 MET A 1 -16.817 0.110 -4.482 1.00 4.20 H new ATOM 0 HG3 MET A 1 -18.314 0.909 -4.045 1.00 4.20 H new ATOM 0 HE1 MET A 1 -16.396 0.642 -8.208 1.00 5.49 H new ATOM 0 HE2 MET A 1 -15.938 2.079 -7.263 1.00 5.49 H new ATOM 0 HE3 MET A 1 -15.602 0.451 -6.626 1.00 5.49 H new ATOM 20 N LYS A 2 -14.007 1.014 -3.442 1.00 2.21 N ATOM 21 CA LYS A 2 -13.087 -0.105 -3.565 1.00 1.86 C ATOM 22 C LYS A 2 -12.085 -0.124 -2.413 1.00 1.38 C ATOM 23 O LYS A 2 -11.564 0.918 -2.019 1.00 1.35 O ATOM 24 CB LYS A 2 -12.333 -0.006 -4.897 1.00 2.27 C ATOM 25 CG LYS A 2 -11.601 -1.277 -5.284 1.00 2.83 C ATOM 26 CD LYS A 2 -10.744 -1.074 -6.522 1.00 3.25 C ATOM 27 CE LYS A 2 -10.255 -2.399 -7.086 1.00 3.86 C ATOM 28 NZ LYS A 2 -9.540 -3.224 -6.077 1.00 4.28 N ATOM 0 H LYS A 2 -13.706 1.860 -3.926 1.00 2.21 H new ATOM 0 HA LYS A 2 -13.666 -1.028 -3.532 1.00 1.86 H new ATOM 0 HB2 LYS A 2 -13.041 0.249 -5.686 1.00 2.27 H new ATOM 0 HB3 LYS A 2 -11.615 0.812 -4.837 1.00 2.27 H new ATOM 0 HG2 LYS A 2 -10.972 -1.602 -4.455 1.00 2.83 H new ATOM 0 HG3 LYS A 2 -12.324 -2.072 -5.467 1.00 2.83 H new ATOM 0 HD2 LYS A 2 -11.320 -0.545 -7.281 1.00 3.25 H new ATOM 0 HD3 LYS A 2 -9.889 -0.445 -6.274 1.00 3.25 H new ATOM 0 HE2 LYS A 2 -11.106 -2.961 -7.472 1.00 3.86 H new ATOM 0 HE3 LYS A 2 -9.591 -2.207 -7.929 1.00 3.86 H new ATOM 0 HZ1 LYS A 2 -9.084 -4.031 -6.549 1.00 4.28 H new ATOM 0 HZ2 LYS A 2 -8.817 -2.645 -5.605 1.00 4.28 H new ATOM 0 HZ3 LYS A 2 -10.219 -3.574 -5.371 1.00 4.28 H new ATOM 42 N PRO A 3 -11.811 -1.306 -1.849 1.00 1.16 N ATOM 43 CA PRO A 3 -10.751 -1.489 -0.878 1.00 0.81 C ATOM 44 C PRO A 3 -9.422 -1.645 -1.592 1.00 0.60 C ATOM 45 O PRO A 3 -9.280 -2.456 -2.509 1.00 0.79 O ATOM 46 CB PRO A 3 -11.130 -2.785 -0.142 1.00 0.99 C ATOM 47 CG PRO A 3 -12.419 -3.229 -0.755 1.00 1.35 C ATOM 48 CD PRO A 3 -12.492 -2.565 -2.099 1.00 1.44 C ATOM 0 HA PRO A 3 -10.646 -0.645 -0.196 1.00 0.81 H new ATOM 0 HB2 PRO A 3 -10.357 -3.544 -0.260 1.00 0.99 H new ATOM 0 HB3 PRO A 3 -11.244 -2.610 0.928 1.00 0.99 H new ATOM 0 HG2 PRO A 3 -12.450 -4.314 -0.854 1.00 1.35 H new ATOM 0 HG3 PRO A 3 -13.266 -2.942 -0.132 1.00 1.35 H new ATOM 0 HD2 PRO A 3 -11.995 -3.152 -2.872 1.00 1.44 H new ATOM 0 HD3 PRO A 3 -13.521 -2.415 -2.425 1.00 1.44 H new ATOM 56 N TYR A 4 -8.463 -0.867 -1.169 1.00 0.41 N ATOM 57 CA TYR A 4 -7.191 -0.776 -1.863 1.00 0.44 C ATOM 58 C TYR A 4 -6.127 -1.630 -1.187 1.00 0.41 C ATOM 59 O TYR A 4 -5.588 -1.265 -0.146 1.00 0.53 O ATOM 60 CB TYR A 4 -6.754 0.686 -1.933 1.00 0.59 C ATOM 61 CG TYR A 4 -7.747 1.566 -2.655 1.00 0.64 C ATOM 62 CD1 TYR A 4 -7.900 1.485 -4.033 1.00 0.96 C ATOM 63 CD2 TYR A 4 -8.538 2.469 -1.958 1.00 0.59 C ATOM 64 CE1 TYR A 4 -8.813 2.279 -4.696 1.00 1.06 C ATOM 65 CE2 TYR A 4 -9.457 3.267 -2.614 1.00 0.69 C ATOM 66 CZ TYR A 4 -9.589 3.171 -3.983 1.00 0.86 C ATOM 67 OH TYR A 4 -10.504 3.961 -4.644 1.00 1.00 O ATOM 0 H TYR A 4 -8.533 -0.278 -0.339 1.00 0.41 H new ATOM 0 HA TYR A 4 -7.317 -1.161 -2.875 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.610 1.065 -0.921 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.789 0.747 -2.437 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -7.294 0.789 -4.595 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -8.434 2.550 -0.886 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -8.920 2.203 -5.768 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -10.068 3.962 -2.057 1.00 0.69 H new ATOM 0 HH TYR A 4 -10.970 4.533 -3.998 1.00 1.00 H new ATOM 77 N GLN A 5 -5.829 -2.769 -1.794 1.00 0.35 N ATOM 78 CA GLN A 5 -4.884 -3.723 -1.220 1.00 0.35 C ATOM 79 C GLN A 5 -3.451 -3.395 -1.624 1.00 0.33 C ATOM 80 O GLN A 5 -3.215 -2.672 -2.592 1.00 0.47 O ATOM 81 CB GLN A 5 -5.225 -5.143 -1.674 1.00 0.46 C ATOM 82 CG GLN A 5 -6.628 -5.584 -1.300 1.00 1.38 C ATOM 83 CD GLN A 5 -6.953 -6.974 -1.813 1.00 1.75 C ATOM 84 OE1 GLN A 5 -7.733 -7.709 -1.203 1.00 2.31 O ATOM 85 NE2 GLN A 5 -6.360 -7.344 -2.940 1.00 2.27 N ATOM 0 H GLN A 5 -6.228 -3.058 -2.687 1.00 0.35 H new ATOM 0 HA GLN A 5 -4.963 -3.655 -0.135 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -5.110 -5.206 -2.756 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -4.507 -5.837 -1.237 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -6.735 -5.566 -0.215 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -7.349 -4.873 -1.703 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -5.721 -6.705 -3.414 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -6.543 -8.267 -3.333 1.00 2.27 H new ATOM 94 N CYS A 6 -2.494 -3.916 -0.863 1.00 0.26 N ATOM 95 CA CYS A 6 -1.094 -3.785 -1.201 1.00 0.31 C ATOM 96 C CYS A 6 -0.709 -4.974 -2.065 1.00 0.35 C ATOM 97 O CYS A 6 -0.822 -6.112 -1.619 1.00 0.35 O ATOM 98 CB CYS A 6 -0.296 -3.780 0.092 1.00 0.29 C ATOM 99 SG CYS A 6 1.461 -3.389 -0.041 1.00 0.45 S ATOM 0 H CYS A 6 -2.672 -4.435 -0.003 1.00 0.26 H new ATOM 0 HA CYS A 6 -0.893 -2.864 -1.748 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.754 -3.061 0.772 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.392 -4.762 0.555 1.00 0.29 H new ATOM 104 N ASP A 7 -0.256 -4.726 -3.284 1.00 0.49 N ATOM 105 CA ASP A 7 -0.031 -5.803 -4.254 1.00 0.62 C ATOM 106 C ASP A 7 1.146 -6.703 -3.875 1.00 0.58 C ATOM 107 O ASP A 7 1.458 -7.660 -4.585 1.00 0.75 O ATOM 108 CB ASP A 7 0.146 -5.236 -5.667 1.00 0.84 C ATOM 109 CG ASP A 7 -1.153 -4.681 -6.230 1.00 1.60 C ATOM 110 OD1 ASP A 7 -2.055 -5.483 -6.563 1.00 1.86 O ATOM 111 OD2 ASP A 7 -1.287 -3.440 -6.331 1.00 2.46 O ATOM 0 H ASP A 7 -0.035 -3.793 -3.631 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.922 -6.431 -4.238 1.00 0.62 H new ATOM 0 HB2 ASP A 7 0.898 -4.447 -5.649 1.00 0.84 H new ATOM 0 HB3 ASP A 7 0.521 -6.019 -6.326 1.00 0.84 H new ATOM 116 N TYR A 8 1.798 -6.415 -2.756 1.00 0.45 N ATOM 117 CA TYR A 8 2.840 -7.301 -2.249 1.00 0.53 C ATOM 118 C TYR A 8 2.287 -8.094 -1.083 1.00 0.55 C ATOM 119 O TYR A 8 2.771 -9.176 -0.749 1.00 0.74 O ATOM 120 CB TYR A 8 4.063 -6.529 -1.735 1.00 0.58 C ATOM 121 CG TYR A 8 4.741 -5.611 -2.726 1.00 0.56 C ATOM 122 CD1 TYR A 8 4.619 -5.854 -4.085 1.00 0.82 C ATOM 123 CD2 TYR A 8 5.478 -4.509 -2.319 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.213 -5.034 -5.016 1.00 0.90 C ATOM 125 CE2 TYR A 8 6.081 -3.677 -3.244 1.00 0.87 C ATOM 126 CZ TYR A 8 6.030 -3.906 -4.503 1.00 0.81 C ATOM 127 OH TYR A 8 6.555 -3.118 -5.518 1.00 1.01 O ATOM 0 H TYR A 8 1.628 -5.586 -2.187 1.00 0.45 H new ATOM 0 HA TYR A 8 3.148 -7.941 -3.075 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.756 -5.936 -0.874 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.798 -7.251 -1.379 1.00 0.58 H new ATOM 0 HD1 TYR A 8 4.045 -6.705 -4.420 1.00 0.82 H new ATOM 0 HD2 TYR A 8 5.582 -4.298 -1.265 1.00 0.73 H new ATOM 0 HE1 TYR A 8 5.090 -5.204 -6.075 1.00 0.90 H new ATOM 0 HE2 TYR A 8 6.613 -2.805 -2.893 1.00 0.87 H new ATOM 0 HH TYR A 8 7.083 -2.390 -5.128 1.00 1.01 H new ATOM 137 N CYS A 9 1.264 -7.532 -0.464 1.00 0.41 N ATOM 138 CA CYS A 9 0.830 -7.970 0.844 1.00 0.42 C ATOM 139 C CYS A 9 -0.558 -8.605 0.845 1.00 0.39 C ATOM 140 O CYS A 9 -0.791 -9.592 1.538 1.00 0.49 O ATOM 141 CB CYS A 9 0.835 -6.750 1.734 1.00 0.40 C ATOM 142 SG CYS A 9 2.474 -6.131 2.140 1.00 0.66 S ATOM 0 H CYS A 9 0.716 -6.765 -0.853 1.00 0.41 H new ATOM 0 HA CYS A 9 1.508 -8.747 1.196 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.271 -5.956 1.244 1.00 0.40 H new ATOM 0 HB3 CYS A 9 0.311 -6.989 2.659 1.00 0.40 H new ATOM 147 N GLY A 10 -1.477 -8.031 0.083 1.00 0.33 N ATOM 148 CA GLY A 10 -2.854 -8.487 0.110 1.00 0.39 C ATOM 149 C GLY A 10 -3.687 -7.720 1.118 1.00 0.32 C ATOM 150 O GLY A 10 -4.918 -7.753 1.071 1.00 0.53 O ATOM 0 H GLY A 10 -1.295 -7.256 -0.555 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.292 -8.376 -0.882 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.879 -9.549 0.352 1.00 0.39 H new ATOM 154 N ARG A 11 -3.012 -7.011 2.021 1.00 0.13 N ATOM 155 CA ARG A 11 -3.680 -6.236 3.054 1.00 0.18 C ATOM 156 C ARG A 11 -4.438 -5.067 2.440 1.00 0.20 C ATOM 157 O ARG A 11 -3.936 -4.405 1.532 1.00 0.22 O ATOM 158 CB ARG A 11 -2.654 -5.724 4.067 1.00 0.24 C ATOM 159 CG ARG A 11 -3.238 -4.757 5.075 1.00 0.42 C ATOM 160 CD ARG A 11 -2.212 -4.318 6.106 1.00 1.08 C ATOM 161 NE ARG A 11 -2.732 -3.252 6.958 1.00 1.64 N ATOM 162 CZ ARG A 11 -1.972 -2.408 7.650 1.00 2.46 C ATOM 163 NH1 ARG A 11 -0.653 -2.560 7.687 1.00 2.94 N ATOM 164 NH2 ARG A 11 -2.542 -1.423 8.329 1.00 3.19 N ATOM 0 H ARG A 11 -1.994 -6.960 2.054 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.395 -6.880 3.565 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.222 -6.573 4.597 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -1.840 -5.234 3.533 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -3.626 -3.881 4.554 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.082 -5.227 5.581 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -1.926 -5.171 6.722 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -1.310 -3.973 5.600 1.00 1.08 H new ATOM 0 HE ARG A 11 -3.744 -3.148 7.027 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -0.214 -3.330 7.182 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -0.079 -1.907 8.221 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -3.556 -1.317 8.318 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -1.966 -0.771 8.862 1.00 3.19 H new ATOM 178 N SER A 12 -5.637 -4.815 2.940 1.00 0.28 N ATOM 179 CA SER A 12 -6.480 -3.761 2.403 1.00 0.33 C ATOM 180 C SER A 12 -6.303 -2.468 3.190 1.00 0.28 C ATOM 181 O SER A 12 -6.494 -2.438 4.408 1.00 0.35 O ATOM 182 CB SER A 12 -7.943 -4.196 2.440 1.00 0.50 C ATOM 183 OG SER A 12 -8.112 -5.456 1.815 1.00 1.23 O ATOM 0 H SER A 12 -6.049 -5.328 3.719 1.00 0.28 H new ATOM 0 HA SER A 12 -6.183 -3.577 1.370 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.284 -4.250 3.474 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.561 -3.451 1.938 1.00 0.50 H new ATOM 0 HG SER A 12 -9.056 -5.715 1.852 1.00 1.23 H new ATOM 189 N PHE A 13 -5.925 -1.414 2.488 1.00 0.22 N ATOM 190 CA PHE A 13 -5.794 -0.091 3.073 1.00 0.21 C ATOM 191 C PHE A 13 -7.004 0.744 2.707 1.00 0.24 C ATOM 192 O PHE A 13 -7.509 0.677 1.584 1.00 0.36 O ATOM 193 CB PHE A 13 -4.499 0.576 2.596 1.00 0.24 C ATOM 194 CG PHE A 13 -3.263 -0.216 2.936 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.759 -1.167 2.061 1.00 0.37 C ATOM 196 CD2 PHE A 13 -2.600 -0.001 4.131 1.00 0.42 C ATOM 197 CE1 PHE A 13 -1.616 -1.885 2.376 1.00 0.38 C ATOM 198 CE2 PHE A 13 -1.463 -0.710 4.449 1.00 0.47 C ATOM 199 CZ PHE A 13 -0.993 -1.706 3.555 1.00 0.32 C ATOM 0 H PHE A 13 -5.700 -1.452 1.494 1.00 0.22 H new ATOM 0 HA PHE A 13 -5.744 -0.177 4.158 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.547 0.717 1.516 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.422 1.567 3.043 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.263 -1.350 1.124 1.00 0.37 H new ATOM 0 HD2 PHE A 13 -2.980 0.734 4.825 1.00 0.42 H new ATOM 0 HE1 PHE A 13 -1.221 -2.597 1.666 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -0.935 -0.510 5.369 1.00 0.47 H new ATOM 0 HZ PHE A 13 -0.142 -2.316 3.819 1.00 0.32 H new ATOM 209 N SER A 14 -7.479 1.513 3.669 1.00 0.26 N ATOM 210 CA SER A 14 -8.675 2.315 3.490 1.00 0.31 C ATOM 211 C SER A 14 -8.357 3.600 2.747 1.00 0.24 C ATOM 212 O SER A 14 -9.236 4.438 2.529 1.00 0.32 O ATOM 213 CB SER A 14 -9.289 2.633 4.853 1.00 0.48 C ATOM 214 OG SER A 14 -8.304 3.128 5.748 1.00 1.51 O ATOM 0 H SER A 14 -7.050 1.599 4.590 1.00 0.26 H new ATOM 0 HA SER A 14 -9.390 1.747 2.895 1.00 0.31 H new ATOM 0 HB2 SER A 14 -10.083 3.370 4.736 1.00 0.48 H new ATOM 0 HB3 SER A 14 -9.746 1.735 5.269 1.00 0.48 H new ATOM 0 HG SER A 14 -7.854 3.900 5.345 1.00 1.51 H new ATOM 220 N ASP A 15 -7.102 3.754 2.349 1.00 0.20 N ATOM 221 CA ASP A 15 -6.664 4.997 1.738 1.00 0.28 C ATOM 222 C ASP A 15 -5.836 4.709 0.498 1.00 0.23 C ATOM 223 O ASP A 15 -4.777 4.094 0.583 1.00 0.26 O ATOM 224 CB ASP A 15 -5.838 5.822 2.727 1.00 0.44 C ATOM 225 CG ASP A 15 -6.596 6.179 3.992 1.00 1.18 C ATOM 226 OD1 ASP A 15 -6.570 5.380 4.956 1.00 1.92 O ATOM 227 OD2 ASP A 15 -7.206 7.264 4.037 1.00 1.50 O ATOM 0 H ASP A 15 -6.378 3.041 2.437 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.548 5.568 1.455 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -4.941 5.264 2.995 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.509 6.739 2.238 1.00 0.44 H new ATOM 232 N PRO A 16 -6.314 5.165 -0.671 1.00 0.28 N ATOM 233 CA PRO A 16 -5.636 4.943 -1.955 1.00 0.33 C ATOM 234 C PRO A 16 -4.237 5.550 -1.992 1.00 0.30 C ATOM 235 O PRO A 16 -3.305 4.939 -2.505 1.00 0.36 O ATOM 236 CB PRO A 16 -6.549 5.630 -2.979 1.00 0.47 C ATOM 237 CG PRO A 16 -7.399 6.565 -2.185 1.00 0.50 C ATOM 238 CD PRO A 16 -7.561 5.935 -0.833 1.00 0.38 C ATOM 0 HA PRO A 16 -5.487 3.881 -2.149 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.966 6.167 -3.727 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -7.159 4.901 -3.513 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -6.929 7.545 -2.104 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.367 6.714 -2.664 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.676 6.685 -0.050 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.440 5.292 -0.791 1.00 0.38 H new ATOM 246 N THR A 17 -4.090 6.742 -1.439 1.00 0.30 N ATOM 247 CA THR A 17 -2.808 7.416 -1.422 1.00 0.36 C ATOM 248 C THR A 17 -1.928 6.876 -0.296 1.00 0.29 C ATOM 249 O THR A 17 -0.706 6.822 -0.425 1.00 0.29 O ATOM 250 CB THR A 17 -2.989 8.938 -1.265 1.00 0.51 C ATOM 251 OG1 THR A 17 -3.801 9.439 -2.336 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.647 9.657 -1.261 1.00 1.12 C ATOM 0 H THR A 17 -4.847 7.262 -0.995 1.00 0.30 H new ATOM 0 HA THR A 17 -2.317 7.221 -2.375 1.00 0.36 H new ATOM 0 HB THR A 17 -3.478 9.126 -0.309 1.00 0.51 H new ATOM 0 HG1 THR A 17 -3.917 10.407 -2.234 1.00 1.12 H new ATOM 0 HG21 THR A 17 -1.809 10.729 -1.149 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.041 9.293 -0.431 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.128 9.465 -2.200 1.00 1.12 H new ATOM 260 N SER A 18 -2.547 6.446 0.797 1.00 0.29 N ATOM 261 CA SER A 18 -1.789 5.900 1.913 1.00 0.30 C ATOM 262 C SER A 18 -1.293 4.511 1.569 1.00 0.26 C ATOM 263 O SER A 18 -0.174 4.144 1.913 1.00 0.33 O ATOM 264 CB SER A 18 -2.625 5.888 3.200 1.00 0.40 C ATOM 265 OG SER A 18 -1.861 5.483 4.327 1.00 1.17 O ATOM 0 H SER A 18 -3.558 6.464 0.933 1.00 0.29 H new ATOM 0 HA SER A 18 -0.927 6.542 2.094 1.00 0.30 H new ATOM 0 HB2 SER A 18 -3.032 6.883 3.377 1.00 0.40 H new ATOM 0 HB3 SER A 18 -3.473 5.214 3.075 1.00 0.40 H new ATOM 0 HG SER A 18 -2.428 5.490 5.126 1.00 1.17 H new ATOM 271 N LYS A 19 -2.119 3.757 0.864 1.00 0.22 N ATOM 272 CA LYS A 19 -1.694 2.496 0.290 1.00 0.24 C ATOM 273 C LYS A 19 -0.503 2.728 -0.636 1.00 0.22 C ATOM 274 O LYS A 19 0.363 1.872 -0.782 1.00 0.27 O ATOM 275 CB LYS A 19 -2.856 1.850 -0.481 1.00 0.28 C ATOM 276 CG LYS A 19 -2.427 1.207 -1.797 1.00 0.36 C ATOM 277 CD LYS A 19 -3.612 0.782 -2.639 1.00 0.77 C ATOM 278 CE LYS A 19 -3.196 0.469 -4.066 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.232 -0.658 -4.143 1.00 1.21 N ATOM 0 H LYS A 19 -3.092 3.999 0.676 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.392 1.820 1.090 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.324 1.093 0.149 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.613 2.608 -0.685 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.816 1.912 -2.362 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -1.802 0.339 -1.588 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -4.080 -0.096 -2.194 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -4.360 1.574 -2.642 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -4.081 0.227 -4.654 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -2.749 1.357 -4.514 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.333 -1.139 -5.060 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -1.263 -0.293 -4.048 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -2.424 -1.332 -3.375 1.00 1.21 H new ATOM 293 N MET A 20 -0.439 3.921 -1.216 1.00 0.21 N ATOM 294 CA MET A 20 0.575 4.209 -2.222 1.00 0.24 C ATOM 295 C MET A 20 1.867 4.630 -1.560 1.00 0.19 C ATOM 296 O MET A 20 2.945 4.155 -1.910 1.00 0.21 O ATOM 297 CB MET A 20 0.094 5.280 -3.201 1.00 0.33 C ATOM 298 CG MET A 20 -0.816 4.726 -4.278 1.00 0.74 C ATOM 299 SD MET A 20 -1.143 5.911 -5.595 1.00 1.56 S ATOM 300 CE MET A 20 0.494 6.093 -6.303 1.00 1.69 C ATOM 0 H MET A 20 -1.069 4.696 -1.010 1.00 0.21 H new ATOM 0 HA MET A 20 0.757 3.297 -2.791 1.00 0.24 H new ATOM 0 HB2 MET A 20 -0.435 6.058 -2.650 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.958 5.752 -3.669 1.00 0.33 H new ATOM 0 HG2 MET A 20 -0.363 3.831 -4.705 1.00 0.74 H new ATOM 0 HG3 MET A 20 -1.760 4.421 -3.827 1.00 0.74 H new ATOM 0 HE1 MET A 20 0.408 6.409 -7.343 1.00 1.69 H new ATOM 0 HE2 MET A 20 1.052 6.842 -5.741 1.00 1.69 H new ATOM 0 HE3 MET A 20 1.019 5.139 -6.256 1.00 1.69 H new ATOM 310 N ARG A 21 1.746 5.513 -0.585 1.00 0.20 N ATOM 311 CA ARG A 21 2.883 5.923 0.223 1.00 0.23 C ATOM 312 C ARG A 21 3.426 4.721 0.992 1.00 0.17 C ATOM 313 O ARG A 21 4.628 4.610 1.242 1.00 0.19 O ATOM 314 CB ARG A 21 2.467 7.051 1.169 1.00 0.37 C ATOM 315 CG ARG A 21 3.613 7.647 1.965 1.00 1.22 C ATOM 316 CD ARG A 21 3.196 8.938 2.644 1.00 1.67 C ATOM 317 NE ARG A 21 2.844 9.978 1.675 1.00 2.44 N ATOM 318 CZ ARG A 21 1.674 10.618 1.658 1.00 3.16 C ATOM 319 NH1 ARG A 21 0.731 10.317 2.544 1.00 3.33 N ATOM 320 NH2 ARG A 21 1.437 11.553 0.746 1.00 4.15 N ATOM 0 H ARG A 21 0.866 5.963 -0.332 1.00 0.20 H new ATOM 0 HA ARG A 21 3.677 6.301 -0.421 1.00 0.23 H new ATOM 0 HB2 ARG A 21 1.993 7.842 0.588 1.00 0.37 H new ATOM 0 HB3 ARG A 21 1.716 6.671 1.862 1.00 0.37 H new ATOM 0 HG2 ARG A 21 3.950 6.931 2.715 1.00 1.22 H new ATOM 0 HG3 ARG A 21 4.458 7.837 1.304 1.00 1.22 H new ATOM 0 HD2 ARG A 21 2.344 8.746 3.296 1.00 1.67 H new ATOM 0 HD3 ARG A 21 4.008 9.293 3.278 1.00 1.67 H new ATOM 0 HE ARG A 21 3.537 10.228 0.969 1.00 2.44 H new ATOM 0 HH11 ARG A 21 0.900 9.593 3.242 1.00 3.33 H new ATOM 0 HH12 ARG A 21 -0.162 10.810 2.526 1.00 3.33 H new ATOM 0 HH21 ARG A 21 2.151 11.784 0.055 1.00 4.15 H new ATOM 0 HH22 ARG A 21 0.541 12.040 0.736 1.00 4.15 H new ATOM 334 N HIS A 22 2.524 3.810 1.340 1.00 0.17 N ATOM 335 CA HIS A 22 2.889 2.547 1.960 1.00 0.18 C ATOM 336 C HIS A 22 3.747 1.711 1.013 1.00 0.17 C ATOM 337 O HIS A 22 4.771 1.163 1.418 1.00 0.21 O ATOM 338 CB HIS A 22 1.621 1.778 2.353 1.00 0.25 C ATOM 339 CG HIS A 22 1.864 0.364 2.767 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.230 -0.015 4.036 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.777 -0.778 2.043 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.358 -1.342 4.050 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.092 -1.860 2.857 1.00 0.36 N ATOM 0 H HIS A 22 1.521 3.929 1.199 1.00 0.17 H new ATOM 0 HA HIS A 22 3.474 2.751 2.857 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.130 2.305 3.171 1.00 0.25 H new ATOM 0 HB3 HIS A 22 0.930 1.784 1.510 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.378 0.610 4.829 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.506 -0.838 0.999 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.641 -1.920 4.918 1.00 0.43 H new ATOM 351 N LEU A 23 3.323 1.616 -0.242 1.00 0.20 N ATOM 352 CA LEU A 23 4.074 0.877 -1.251 1.00 0.26 C ATOM 353 C LEU A 23 5.475 1.457 -1.411 1.00 0.29 C ATOM 354 O LEU A 23 6.446 0.719 -1.566 1.00 0.40 O ATOM 355 CB LEU A 23 3.336 0.888 -2.592 1.00 0.33 C ATOM 356 CG LEU A 23 2.569 -0.396 -2.935 1.00 0.47 C ATOM 357 CD1 LEU A 23 3.517 -1.576 -3.020 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.477 -0.679 -1.920 1.00 1.47 C ATOM 0 H LEU A 23 2.462 2.042 -0.586 1.00 0.20 H new ATOM 0 HA LEU A 23 4.164 -0.156 -0.917 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.633 1.721 -2.593 1.00 0.33 H new ATOM 0 HB3 LEU A 23 4.060 1.080 -3.384 1.00 0.33 H new ATOM 0 HG LEU A 23 2.098 -0.247 -3.907 1.00 0.47 H new ATOM 0 HD11 LEU A 23 2.955 -2.477 -3.264 1.00 1.28 H new ATOM 0 HD12 LEU A 23 4.260 -1.391 -3.796 1.00 1.28 H new ATOM 0 HD13 LEU A 23 4.019 -1.710 -2.062 1.00 1.28 H new ATOM 0 HD21 LEU A 23 0.954 -1.595 -2.194 1.00 1.47 H new ATOM 0 HD22 LEU A 23 1.921 -0.796 -0.931 1.00 1.47 H new ATOM 0 HD23 LEU A 23 0.771 0.151 -1.905 1.00 1.47 H new ATOM 370 N GLU A 24 5.573 2.779 -1.351 1.00 0.28 N ATOM 371 CA GLU A 24 6.864 3.456 -1.405 1.00 0.39 C ATOM 372 C GLU A 24 7.717 3.066 -0.200 1.00 0.37 C ATOM 373 O GLU A 24 8.937 2.947 -0.301 1.00 0.45 O ATOM 374 CB GLU A 24 6.671 4.970 -1.421 1.00 0.54 C ATOM 375 CG GLU A 24 5.770 5.467 -2.537 1.00 1.05 C ATOM 376 CD GLU A 24 5.625 6.971 -2.529 1.00 1.60 C ATOM 377 OE1 GLU A 24 5.175 7.529 -1.504 1.00 2.46 O ATOM 378 OE2 GLU A 24 5.979 7.609 -3.543 1.00 1.84 O ATOM 0 H GLU A 24 4.773 3.405 -1.265 1.00 0.28 H new ATOM 0 HA GLU A 24 7.372 3.150 -2.320 1.00 0.39 H new ATOM 0 HB2 GLU A 24 6.253 5.283 -0.464 1.00 0.54 H new ATOM 0 HB3 GLU A 24 7.646 5.449 -1.515 1.00 0.54 H new ATOM 0 HG2 GLU A 24 6.175 5.148 -3.497 1.00 1.05 H new ATOM 0 HG3 GLU A 24 4.786 5.009 -2.438 1.00 1.05 H new ATOM 385 N THR A 25 7.054 2.849 0.934 1.00 0.40 N ATOM 386 CA THR A 25 7.735 2.497 2.174 1.00 0.49 C ATOM 387 C THR A 25 8.171 1.023 2.159 1.00 0.46 C ATOM 388 O THR A 25 8.895 0.562 3.047 1.00 0.67 O ATOM 389 CB THR A 25 6.832 2.771 3.400 1.00 0.70 C ATOM 390 OG1 THR A 25 6.243 4.075 3.290 1.00 1.15 O ATOM 391 CG2 THR A 25 7.626 2.700 4.697 1.00 1.30 C ATOM 0 H THR A 25 6.039 2.912 1.018 1.00 0.40 H new ATOM 0 HA THR A 25 8.624 3.123 2.253 1.00 0.49 H new ATOM 0 HB THR A 25 6.056 2.006 3.419 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.539 4.060 2.608 1.00 1.15 H new ATOM 0 HG21 THR A 25 6.964 2.897 5.540 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.062 1.707 4.803 1.00 1.30 H new ATOM 0 HG23 THR A 25 8.421 3.445 4.678 1.00 1.30 H new ATOM 399 N HIS A 26 7.727 0.280 1.151 1.00 0.43 N ATOM 400 CA HIS A 26 8.192 -1.091 0.962 1.00 0.55 C ATOM 401 C HIS A 26 9.560 -1.096 0.295 1.00 0.73 C ATOM 402 O HIS A 26 10.367 -1.998 0.514 1.00 0.98 O ATOM 403 CB HIS A 26 7.199 -1.919 0.128 1.00 0.96 C ATOM 404 CG HIS A 26 6.141 -2.597 0.944 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.367 -3.748 1.675 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.839 -2.265 1.168 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.224 -4.061 2.302 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.298 -3.205 2.038 1.00 0.59 N ATOM 0 H HIS A 26 7.051 0.600 0.457 1.00 0.43 H new ATOM 0 HA HIS A 26 8.267 -1.551 1.947 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.719 -1.266 -0.602 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.751 -2.673 -0.433 1.00 0.96 H new ATOM 0 HD1 HIS A 26 7.244 -4.266 1.728 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.318 -1.419 0.744 1.00 0.56 H new ATOM 0 HE1 HIS A 26 5.096 -4.919 2.945 1.00 0.57 H new ATOM 416 N ASP A 27 9.805 -0.056 -0.504 1.00 0.95 N ATOM 417 CA ASP A 27 11.055 0.115 -1.249 1.00 1.42 C ATOM 418 C ASP A 27 11.319 -1.062 -2.176 1.00 1.74 C ATOM 419 O ASP A 27 10.901 -1.049 -3.333 1.00 2.40 O ATOM 420 CB ASP A 27 12.260 0.319 -0.318 1.00 2.12 C ATOM 421 CG ASP A 27 12.218 1.641 0.417 1.00 2.56 C ATOM 422 OD1 ASP A 27 12.178 2.697 -0.248 1.00 3.02 O ATOM 423 OD2 ASP A 27 12.199 1.628 1.664 1.00 2.80 O ATOM 0 H ASP A 27 9.135 0.699 -0.654 1.00 0.95 H new ATOM 0 HA ASP A 27 10.930 1.016 -1.850 1.00 1.42 H new ATOM 0 HB2 ASP A 27 12.294 -0.494 0.408 1.00 2.12 H new ATOM 0 HB3 ASP A 27 13.178 0.263 -0.903 1.00 2.12 H new ATOM 428 N THR A 28 11.982 -2.080 -1.634 1.00 2.20 N ATOM 429 CA THR A 28 12.368 -3.283 -2.367 1.00 3.03 C ATOM 430 C THR A 28 13.510 -3.973 -1.616 1.00 3.69 C ATOM 431 O THR A 28 13.755 -5.168 -1.775 1.00 4.41 O ATOM 432 CB THR A 28 12.820 -2.984 -3.824 1.00 3.81 C ATOM 433 OG1 THR A 28 12.859 -4.196 -4.588 1.00 4.21 O ATOM 434 CG2 THR A 28 14.191 -2.318 -3.861 1.00 4.36 C ATOM 0 H THR A 28 12.271 -2.093 -0.656 1.00 2.20 H new ATOM 0 HA THR A 28 11.490 -3.926 -2.430 1.00 3.03 H new ATOM 0 HB THR A 28 12.094 -2.297 -4.258 1.00 3.81 H new ATOM 0 HG1 THR A 28 13.143 -3.996 -5.504 1.00 4.21 H new ATOM 0 HG21 THR A 28 14.474 -2.124 -4.896 1.00 4.36 H new ATOM 0 HG22 THR A 28 14.153 -1.377 -3.313 1.00 4.36 H new ATOM 0 HG23 THR A 28 14.928 -2.976 -3.401 1.00 4.36 H new ATOM 442 N ASP A 29 14.187 -3.193 -0.776 1.00 3.99 N ATOM 443 CA ASP A 29 15.364 -3.656 -0.044 1.00 5.06 C ATOM 444 C ASP A 29 14.979 -4.505 1.169 1.00 5.80 C ATOM 445 O ASP A 29 15.774 -5.307 1.659 1.00 6.77 O ATOM 446 CB ASP A 29 16.185 -2.442 0.403 1.00 5.65 C ATOM 447 CG ASP A 29 17.387 -2.809 1.252 1.00 6.63 C ATOM 448 OD1 ASP A 29 18.396 -3.285 0.690 1.00 6.90 O ATOM 449 OD2 ASP A 29 17.324 -2.638 2.485 1.00 7.36 O ATOM 0 H ASP A 29 13.936 -2.223 -0.584 1.00 3.99 H new ATOM 0 HA ASP A 29 15.956 -4.286 -0.708 1.00 5.06 H new ATOM 0 HB2 ASP A 29 16.524 -1.897 -0.478 1.00 5.65 H new ATOM 0 HB3 ASP A 29 15.543 -1.766 0.968 1.00 5.65 H new ATOM 454 N LYS A 30 13.749 -4.338 1.637 1.00 5.65 N ATOM 455 CA LYS A 30 13.315 -4.978 2.871 1.00 6.65 C ATOM 456 C LYS A 30 12.599 -6.290 2.577 1.00 6.77 C ATOM 457 O LYS A 30 11.386 -6.261 2.279 1.00 7.10 O ATOM 458 CB LYS A 30 12.404 -4.036 3.668 1.00 7.27 C ATOM 459 CG LYS A 30 12.997 -2.652 3.876 1.00 7.84 C ATOM 460 CD LYS A 30 14.420 -2.733 4.410 1.00 8.60 C ATOM 461 CE LYS A 30 15.068 -1.361 4.477 1.00 9.13 C ATOM 462 NZ LYS A 30 16.529 -1.450 4.739 1.00 9.31 N ATOM 0 H LYS A 30 13.037 -3.767 1.182 1.00 5.65 H new ATOM 0 HA LYS A 30 14.198 -5.200 3.471 1.00 6.65 H new ATOM 0 HB2 LYS A 30 11.451 -3.940 3.149 1.00 7.27 H new ATOM 0 HB3 LYS A 30 12.194 -4.483 4.640 1.00 7.27 H new ATOM 0 HG2 LYS A 30 12.991 -2.106 2.932 1.00 7.84 H new ATOM 0 HG3 LYS A 30 12.376 -2.089 4.573 1.00 7.84 H new ATOM 0 HD2 LYS A 30 14.412 -3.182 5.403 1.00 8.60 H new ATOM 0 HD3 LYS A 30 15.013 -3.386 3.770 1.00 8.60 H new ATOM 0 HE2 LYS A 30 14.899 -0.833 3.538 1.00 9.13 H new ATOM 0 HE3 LYS A 30 14.593 -0.773 5.263 1.00 9.13 H new ATOM 0 HZ1 LYS A 30 16.897 -0.507 4.979 1.00 9.31 H new ATOM 0 HZ2 LYS A 30 16.700 -2.100 5.532 1.00 9.31 H new ATOM 0 HZ3 LYS A 30 17.013 -1.805 3.890 1.00 9.31 H new TER 476 LYS A 30 HETATM 477 ZN ZN A 201 2.399 -3.828 2.021 1.00 0.47 ZN