USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=11 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 131:sc= 0.0882 (180deg=-0.00344) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0234 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 85:sc= 0.422 USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= 1.28 (180deg=1.15) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -76:sc= 0.339 USER MOD Single : A 28 THR OG1 : rot 81:sc= 1.03 USER MOD Single : A 30 LYS NZ :NH3+ 162:sc= 1.29 (180deg=1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.167 3.211 3.473 1.00 3.78 N ATOM 2 CA MET A 1 -14.848 2.954 2.185 1.00 3.25 C ATOM 3 C MET A 1 -13.825 2.768 1.073 1.00 2.73 C ATOM 4 O MET A 1 -12.690 3.233 1.191 1.00 3.14 O ATOM 5 CB MET A 1 -15.795 4.109 1.833 1.00 3.63 C ATOM 6 CG MET A 1 -15.088 5.427 1.553 1.00 4.20 C ATOM 7 SD MET A 1 -16.225 6.722 1.025 1.00 4.97 S ATOM 8 CE MET A 1 -15.084 8.072 0.713 1.00 5.49 C ATOM 0 H1 MET A 1 -14.594 4.041 3.932 1.00 3.78 H new ATOM 0 H2 MET A 1 -14.270 2.381 4.092 1.00 3.78 H new ATOM 0 H3 MET A 1 -13.157 3.392 3.302 1.00 3.78 H new ATOM 0 HA MET A 1 -15.433 2.040 2.286 1.00 3.25 H new ATOM 0 HB2 MET A 1 -16.381 3.830 0.958 1.00 3.63 H new ATOM 0 HB3 MET A 1 -16.497 4.253 2.654 1.00 3.63 H new ATOM 0 HG2 MET A 1 -14.564 5.752 2.452 1.00 4.20 H new ATOM 0 HG3 MET A 1 -14.333 5.274 0.782 1.00 4.20 H new ATOM 0 HE1 MET A 1 -15.640 8.948 0.378 1.00 5.49 H new ATOM 0 HE2 MET A 1 -14.546 8.313 1.630 1.00 5.49 H new ATOM 0 HE3 MET A 1 -14.373 7.776 -0.058 1.00 5.49 H new ATOM 20 N LYS A 2 -14.243 2.091 0.002 1.00 2.21 N ATOM 21 CA LYS A 2 -13.401 1.874 -1.185 1.00 1.86 C ATOM 22 C LYS A 2 -12.121 1.126 -0.810 1.00 1.38 C ATOM 23 O LYS A 2 -11.077 1.736 -0.576 1.00 1.35 O ATOM 24 CB LYS A 2 -13.052 3.207 -1.867 1.00 2.27 C ATOM 25 CG LYS A 2 -14.234 4.159 -2.032 1.00 2.83 C ATOM 26 CD LYS A 2 -15.346 3.564 -2.884 1.00 3.25 C ATOM 27 CE LYS A 2 -16.548 4.498 -2.938 1.00 3.86 C ATOM 28 NZ LYS A 2 -17.693 3.904 -3.673 1.00 4.28 N ATOM 0 H LYS A 2 -15.172 1.677 -0.071 1.00 2.21 H new ATOM 0 HA LYS A 2 -13.970 1.266 -1.889 1.00 1.86 H new ATOM 0 HB2 LYS A 2 -12.277 3.707 -1.286 1.00 2.27 H new ATOM 0 HB3 LYS A 2 -12.629 2.999 -2.850 1.00 2.27 H new ATOM 0 HG2 LYS A 2 -14.631 4.415 -1.049 1.00 2.83 H new ATOM 0 HG3 LYS A 2 -13.888 5.087 -2.488 1.00 2.83 H new ATOM 0 HD2 LYS A 2 -14.978 3.380 -3.893 1.00 3.25 H new ATOM 0 HD3 LYS A 2 -15.647 2.600 -2.474 1.00 3.25 H new ATOM 0 HE2 LYS A 2 -16.860 4.744 -1.923 1.00 3.86 H new ATOM 0 HE3 LYS A 2 -16.257 5.433 -3.418 1.00 3.86 H new ATOM 0 HZ1 LYS A 2 -18.486 4.577 -3.683 1.00 4.28 H new ATOM 0 HZ2 LYS A 2 -17.406 3.693 -4.650 1.00 4.28 H new ATOM 0 HZ3 LYS A 2 -17.990 3.026 -3.202 1.00 4.28 H new ATOM 42 N PRO A 3 -12.182 -0.209 -0.750 1.00 1.16 N ATOM 43 CA PRO A 3 -11.080 -1.039 -0.299 1.00 0.81 C ATOM 44 C PRO A 3 -10.109 -1.395 -1.420 1.00 0.60 C ATOM 45 O PRO A 3 -10.499 -1.849 -2.496 1.00 0.79 O ATOM 46 CB PRO A 3 -11.775 -2.308 0.219 1.00 0.99 C ATOM 47 CG PRO A 3 -13.223 -2.161 -0.138 1.00 1.35 C ATOM 48 CD PRO A 3 -13.310 -1.041 -1.135 1.00 1.44 C ATOM 0 HA PRO A 3 -10.474 -0.526 0.448 1.00 0.81 H new ATOM 0 HB2 PRO A 3 -11.349 -3.201 -0.239 1.00 0.99 H new ATOM 0 HB3 PRO A 3 -11.647 -2.411 1.297 1.00 0.99 H new ATOM 0 HG2 PRO A 3 -13.613 -3.087 -0.561 1.00 1.35 H new ATOM 0 HG3 PRO A 3 -13.819 -1.939 0.747 1.00 1.35 H new ATOM 0 HD2 PRO A 3 -13.222 -1.399 -2.161 1.00 1.44 H new ATOM 0 HD3 PRO A 3 -14.256 -0.504 -1.065 1.00 1.44 H new ATOM 56 N TYR A 4 -8.846 -1.177 -1.144 1.00 0.41 N ATOM 57 CA TYR A 4 -7.764 -1.546 -2.049 1.00 0.44 C ATOM 58 C TYR A 4 -6.755 -2.387 -1.279 1.00 0.41 C ATOM 59 O TYR A 4 -6.744 -2.353 -0.058 1.00 0.53 O ATOM 60 CB TYR A 4 -7.079 -0.295 -2.604 1.00 0.59 C ATOM 61 CG TYR A 4 -8.023 0.693 -3.252 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.529 0.474 -4.527 1.00 0.96 C ATOM 63 CD2 TYR A 4 -8.409 1.847 -2.580 1.00 0.59 C ATOM 64 CE1 TYR A 4 -9.391 1.378 -5.116 1.00 1.06 C ATOM 65 CE2 TYR A 4 -9.272 2.756 -3.162 1.00 0.69 C ATOM 66 CZ TYR A 4 -9.760 2.516 -4.430 1.00 0.86 C ATOM 67 OH TYR A 4 -10.622 3.416 -5.015 1.00 1.00 O ATOM 0 H TYR A 4 -8.529 -0.736 -0.281 1.00 0.41 H new ATOM 0 HA TYR A 4 -8.168 -2.114 -2.887 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.548 0.205 -1.794 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -6.330 -0.599 -3.336 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.244 -0.417 -5.066 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -8.028 2.036 -1.587 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -9.774 1.195 -6.109 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -9.563 3.648 -2.628 1.00 0.69 H new ATOM 0 HH TYR A 4 -10.782 4.162 -4.400 1.00 1.00 H new ATOM 77 N GLN A 5 -5.912 -3.131 -1.976 1.00 0.35 N ATOM 78 CA GLN A 5 -4.948 -4.004 -1.305 1.00 0.35 C ATOM 79 C GLN A 5 -3.515 -3.570 -1.599 1.00 0.33 C ATOM 80 O GLN A 5 -3.267 -2.819 -2.541 1.00 0.47 O ATOM 81 CB GLN A 5 -5.140 -5.462 -1.737 1.00 0.46 C ATOM 82 CG GLN A 5 -4.884 -5.703 -3.215 1.00 1.38 C ATOM 83 CD GLN A 5 -4.795 -7.178 -3.560 1.00 1.75 C ATOM 84 OE1 GLN A 5 -5.426 -8.019 -2.922 1.00 2.31 O ATOM 85 NE2 GLN A 5 -4.005 -7.499 -4.570 1.00 2.27 N ATOM 0 H GLN A 5 -5.871 -3.152 -2.995 1.00 0.35 H new ATOM 0 HA GLN A 5 -5.126 -3.923 -0.233 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -4.471 -6.095 -1.154 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -6.158 -5.770 -1.499 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -5.683 -5.245 -3.798 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -3.956 -5.210 -3.504 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -3.499 -6.770 -5.073 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -3.901 -8.475 -4.846 1.00 2.27 H new ATOM 94 N CYS A 6 -2.578 -4.014 -0.768 1.00 0.26 N ATOM 95 CA CYS A 6 -1.171 -3.809 -1.042 1.00 0.31 C ATOM 96 C CYS A 6 -0.691 -4.977 -1.886 1.00 0.35 C ATOM 97 O CYS A 6 -0.794 -6.122 -1.457 1.00 0.35 O ATOM 98 CB CYS A 6 -0.414 -3.750 0.278 1.00 0.29 C ATOM 99 SG CYS A 6 1.349 -3.369 0.166 1.00 0.45 S ATOM 0 H CYS A 6 -2.773 -4.517 0.098 1.00 0.26 H new ATOM 0 HA CYS A 6 -1.001 -2.875 -1.578 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.888 -3.000 0.912 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.526 -4.710 0.781 1.00 0.29 H new ATOM 104 N ASP A 7 -0.175 -4.700 -3.075 1.00 0.49 N ATOM 105 CA ASP A 7 0.144 -5.759 -4.038 1.00 0.62 C ATOM 106 C ASP A 7 1.264 -6.694 -3.574 1.00 0.58 C ATOM 107 O ASP A 7 1.598 -7.649 -4.269 1.00 0.75 O ATOM 108 CB ASP A 7 0.496 -5.160 -5.400 1.00 0.84 C ATOM 109 CG ASP A 7 -0.739 -4.762 -6.186 1.00 1.60 C ATOM 110 OD1 ASP A 7 -1.339 -5.633 -6.847 1.00 1.86 O ATOM 111 OD2 ASP A 7 -1.112 -3.568 -6.154 1.00 2.46 O ATOM 0 H ASP A 7 0.033 -3.756 -3.401 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.756 -6.368 -4.121 1.00 0.62 H new ATOM 0 HB2 ASP A 7 1.132 -4.286 -5.258 1.00 0.84 H new ATOM 0 HB3 ASP A 7 1.073 -5.884 -5.975 1.00 0.84 H new ATOM 116 N TYR A 8 1.836 -6.441 -2.406 1.00 0.45 N ATOM 117 CA TYR A 8 2.830 -7.350 -1.849 1.00 0.53 C ATOM 118 C TYR A 8 2.234 -8.080 -0.666 1.00 0.55 C ATOM 119 O TYR A 8 2.653 -9.181 -0.313 1.00 0.74 O ATOM 120 CB TYR A 8 4.079 -6.608 -1.366 1.00 0.58 C ATOM 121 CG TYR A 8 4.795 -5.800 -2.421 1.00 0.56 C ATOM 122 CD1 TYR A 8 4.916 -6.256 -3.728 1.00 0.82 C ATOM 123 CD2 TYR A 8 5.365 -4.581 -2.095 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.586 -5.510 -4.680 1.00 0.90 C ATOM 125 CE2 TYR A 8 6.037 -3.833 -3.034 1.00 0.87 C ATOM 126 CZ TYR A 8 6.146 -4.298 -4.328 1.00 0.81 C ATOM 127 OH TYR A 8 6.821 -3.554 -5.271 1.00 1.01 O ATOM 0 H TYR A 8 1.633 -5.624 -1.830 1.00 0.45 H new ATOM 0 HA TYR A 8 3.118 -8.042 -2.640 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.794 -5.941 -0.552 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.777 -7.336 -0.953 1.00 0.58 H new ATOM 0 HD1 TYR A 8 4.481 -7.205 -4.004 1.00 0.82 H new ATOM 0 HD2 TYR A 8 5.280 -4.210 -1.084 1.00 0.73 H new ATOM 0 HE1 TYR A 8 5.671 -5.873 -5.693 1.00 0.90 H new ATOM 0 HE2 TYR A 8 6.477 -2.886 -2.759 1.00 0.87 H new ATOM 0 HH TYR A 8 7.152 -2.728 -4.860 1.00 1.01 H new ATOM 137 N CYS A 9 1.233 -7.459 -0.075 1.00 0.41 N ATOM 138 CA CYS A 9 0.747 -7.859 1.225 1.00 0.42 C ATOM 139 C CYS A 9 -0.637 -8.498 1.175 1.00 0.39 C ATOM 140 O CYS A 9 -0.942 -9.403 1.950 1.00 0.49 O ATOM 141 CB CYS A 9 0.714 -6.617 2.087 1.00 0.40 C ATOM 142 SG CYS A 9 2.334 -5.979 2.538 1.00 0.66 S ATOM 0 H CYS A 9 0.737 -6.666 -0.482 1.00 0.41 H new ATOM 0 HA CYS A 9 1.412 -8.621 1.632 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.165 -5.838 1.558 1.00 0.40 H new ATOM 0 HB3 CYS A 9 0.158 -6.837 2.998 1.00 0.40 H new ATOM 147 N GLY A 10 -1.478 -8.010 0.274 1.00 0.33 N ATOM 148 CA GLY A 10 -2.847 -8.478 0.204 1.00 0.39 C ATOM 149 C GLY A 10 -3.749 -7.759 1.188 1.00 0.32 C ATOM 150 O GLY A 10 -4.971 -7.873 1.112 1.00 0.53 O ATOM 0 H GLY A 10 -1.235 -7.296 -0.412 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.227 -8.334 -0.807 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.874 -9.549 0.405 1.00 0.39 H new ATOM 154 N ARG A 11 -3.144 -7.007 2.108 1.00 0.13 N ATOM 155 CA ARG A 11 -3.897 -6.289 3.126 1.00 0.18 C ATOM 156 C ARG A 11 -4.671 -5.139 2.499 1.00 0.20 C ATOM 157 O ARG A 11 -4.167 -4.463 1.598 1.00 0.22 O ATOM 158 CB ARG A 11 -2.968 -5.744 4.212 1.00 0.24 C ATOM 159 CG ARG A 11 -3.679 -5.511 5.532 1.00 0.42 C ATOM 160 CD ARG A 11 -2.766 -4.875 6.564 1.00 1.08 C ATOM 161 NE ARG A 11 -3.003 -3.439 6.709 1.00 1.64 N ATOM 162 CZ ARG A 11 -2.379 -2.671 7.600 1.00 2.46 C ATOM 163 NH1 ARG A 11 -1.464 -3.194 8.410 1.00 2.94 N ATOM 164 NH2 ARG A 11 -2.693 -1.386 7.692 1.00 3.19 N ATOM 0 H ARG A 11 -2.133 -6.882 2.166 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.596 -6.991 3.581 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.147 -6.444 4.366 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.529 -4.807 3.871 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -4.545 -4.869 5.369 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.053 -6.460 5.915 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -2.914 -5.364 7.527 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -1.727 -5.042 6.278 1.00 1.08 H new ATOM 0 HE ARG A 11 -3.686 -3.000 6.092 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -1.238 -4.187 8.350 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -0.988 -2.603 9.091 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -3.409 -0.991 7.082 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -2.219 -0.793 8.373 1.00 3.19 H new ATOM 178 N SER A 12 -5.879 -4.914 2.986 1.00 0.28 N ATOM 179 CA SER A 12 -6.744 -3.891 2.430 1.00 0.33 C ATOM 180 C SER A 12 -6.542 -2.541 3.118 1.00 0.28 C ATOM 181 O SER A 12 -6.823 -2.384 4.307 1.00 0.35 O ATOM 182 CB SER A 12 -8.207 -4.325 2.542 1.00 0.50 C ATOM 183 OG SER A 12 -8.423 -5.584 1.914 1.00 1.23 O ATOM 0 H SER A 12 -6.283 -5.429 3.768 1.00 0.28 H new ATOM 0 HA SER A 12 -6.480 -3.768 1.380 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.491 -4.387 3.593 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.848 -3.572 2.083 1.00 0.50 H new ATOM 0 HG SER A 12 -9.366 -5.836 2.003 1.00 1.23 H new ATOM 189 N PHE A 13 -6.026 -1.578 2.368 1.00 0.22 N ATOM 190 CA PHE A 13 -5.963 -0.200 2.814 1.00 0.21 C ATOM 191 C PHE A 13 -7.094 0.563 2.149 1.00 0.24 C ATOM 192 O PHE A 13 -7.165 0.633 0.920 1.00 0.36 O ATOM 193 CB PHE A 13 -4.625 0.450 2.442 1.00 0.24 C ATOM 194 CG PHE A 13 -3.398 -0.292 2.910 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.918 -1.372 2.192 1.00 0.37 C ATOM 196 CD2 PHE A 13 -2.709 0.106 4.048 1.00 0.42 C ATOM 197 CE1 PHE A 13 -1.784 -2.043 2.593 1.00 0.38 C ATOM 198 CE2 PHE A 13 -1.562 -0.561 4.452 1.00 0.47 C ATOM 199 CZ PHE A 13 -1.100 -1.641 3.721 1.00 0.32 C ATOM 0 H PHE A 13 -5.641 -1.733 1.436 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.055 -0.174 3.900 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.577 0.551 1.358 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.601 1.458 2.857 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.440 -1.694 1.303 1.00 0.37 H new ATOM 0 HD2 PHE A 13 -3.070 0.944 4.625 1.00 0.42 H new ATOM 0 HE1 PHE A 13 -1.429 -2.888 2.021 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -1.031 -0.238 5.335 1.00 0.47 H new ATOM 0 HZ PHE A 13 -0.209 -2.166 4.032 1.00 0.32 H new ATOM 209 N SER A 14 -7.984 1.118 2.949 1.00 0.26 N ATOM 210 CA SER A 14 -9.108 1.869 2.419 1.00 0.31 C ATOM 211 C SER A 14 -8.717 3.325 2.197 1.00 0.24 C ATOM 212 O SER A 14 -9.566 4.216 2.143 1.00 0.32 O ATOM 213 CB SER A 14 -10.304 1.760 3.365 1.00 0.48 C ATOM 214 OG SER A 14 -9.919 1.983 4.714 1.00 1.51 O ATOM 0 H SER A 14 -7.952 1.064 3.967 1.00 0.26 H new ATOM 0 HA SER A 14 -9.394 1.447 1.455 1.00 0.31 H new ATOM 0 HB2 SER A 14 -11.065 2.486 3.077 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.755 0.772 3.272 1.00 0.48 H new ATOM 0 HG SER A 14 -10.705 1.909 5.295 1.00 1.51 H new ATOM 220 N ASP A 15 -7.418 3.548 2.080 1.00 0.20 N ATOM 221 CA ASP A 15 -6.868 4.874 1.861 1.00 0.28 C ATOM 222 C ASP A 15 -5.758 4.813 0.811 1.00 0.23 C ATOM 223 O ASP A 15 -4.609 4.494 1.113 1.00 0.26 O ATOM 224 CB ASP A 15 -6.357 5.460 3.182 1.00 0.44 C ATOM 225 CG ASP A 15 -5.778 4.411 4.118 1.00 1.18 C ATOM 226 OD1 ASP A 15 -4.575 4.102 4.010 1.00 1.92 O ATOM 227 OD2 ASP A 15 -6.526 3.902 4.979 1.00 1.50 O ATOM 0 H ASP A 15 -6.714 2.812 2.135 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.652 5.532 1.485 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.594 6.208 2.969 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -7.176 5.974 3.685 1.00 0.44 H new ATOM 232 N PRO A 16 -6.107 5.122 -0.450 1.00 0.28 N ATOM 233 CA PRO A 16 -5.208 4.970 -1.606 1.00 0.33 C ATOM 234 C PRO A 16 -3.893 5.738 -1.472 1.00 0.30 C ATOM 235 O PRO A 16 -2.834 5.208 -1.786 1.00 0.36 O ATOM 236 CB PRO A 16 -6.026 5.516 -2.784 1.00 0.47 C ATOM 237 CG PRO A 16 -7.131 6.306 -2.164 1.00 0.50 C ATOM 238 CD PRO A 16 -7.422 5.644 -0.851 1.00 0.38 C ATOM 0 HA PRO A 16 -4.901 3.930 -1.720 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.412 6.141 -3.433 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.419 4.706 -3.399 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -6.835 7.345 -2.020 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.014 6.311 -2.803 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.816 6.350 -0.121 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.159 4.847 -0.954 1.00 0.38 H new ATOM 246 N THR A 17 -3.968 6.976 -0.999 1.00 0.30 N ATOM 247 CA THR A 17 -2.789 7.831 -0.887 1.00 0.36 C ATOM 248 C THR A 17 -1.754 7.243 0.072 1.00 0.29 C ATOM 249 O THR A 17 -0.557 7.223 -0.214 1.00 0.29 O ATOM 250 CB THR A 17 -3.171 9.256 -0.429 1.00 0.51 C ATOM 251 OG1 THR A 17 -1.999 10.074 -0.328 1.00 1.12 O ATOM 252 CG2 THR A 17 -3.909 9.239 0.905 1.00 1.12 C ATOM 0 H THR A 17 -4.835 7.413 -0.686 1.00 0.30 H new ATOM 0 HA THR A 17 -2.346 7.887 -1.881 1.00 0.36 H new ATOM 0 HB THR A 17 -3.842 9.675 -1.179 1.00 0.51 H new ATOM 0 HG1 THR A 17 -2.253 10.975 -0.039 1.00 1.12 H new ATOM 0 HG21 THR A 17 -4.161 10.259 1.194 1.00 1.12 H new ATOM 0 HG22 THR A 17 -4.823 8.653 0.808 1.00 1.12 H new ATOM 0 HG23 THR A 17 -3.271 8.793 1.668 1.00 1.12 H new ATOM 260 N SER A 18 -2.217 6.762 1.205 1.00 0.29 N ATOM 261 CA SER A 18 -1.325 6.197 2.198 1.00 0.30 C ATOM 262 C SER A 18 -0.933 4.770 1.841 1.00 0.26 C ATOM 263 O SER A 18 0.159 4.323 2.181 1.00 0.33 O ATOM 264 CB SER A 18 -1.964 6.282 3.580 1.00 0.40 C ATOM 265 OG SER A 18 -3.374 6.318 3.468 1.00 1.17 O ATOM 0 H SER A 18 -3.204 6.750 1.463 1.00 0.29 H new ATOM 0 HA SER A 18 -0.404 6.780 2.214 1.00 0.30 H new ATOM 0 HB2 SER A 18 -1.662 5.424 4.181 1.00 0.40 H new ATOM 0 HB3 SER A 18 -1.611 7.174 4.097 1.00 0.40 H new ATOM 0 HG SER A 18 -3.720 5.404 3.403 1.00 1.17 H new ATOM 271 N LYS A 19 -1.814 4.069 1.136 1.00 0.22 N ATOM 272 CA LYS A 19 -1.457 2.792 0.530 1.00 0.24 C ATOM 273 C LYS A 19 -0.406 3.022 -0.560 1.00 0.22 C ATOM 274 O LYS A 19 0.359 2.122 -0.913 1.00 0.27 O ATOM 275 CB LYS A 19 -2.714 2.087 -0.028 1.00 0.28 C ATOM 276 CG LYS A 19 -2.522 1.408 -1.379 1.00 0.36 C ATOM 277 CD LYS A 19 -3.815 0.768 -1.861 1.00 0.77 C ATOM 278 CE LYS A 19 -3.823 0.536 -3.366 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.802 -0.452 -3.804 1.00 1.21 N ATOM 0 H LYS A 19 -2.777 4.362 0.971 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.028 2.135 1.287 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.045 1.340 0.694 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.515 2.821 -0.117 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -2.180 2.139 -2.111 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -1.744 0.648 -1.300 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.959 -0.183 -1.349 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -4.656 1.406 -1.590 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -4.811 0.189 -3.670 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -3.647 1.483 -3.876 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.952 -0.685 -4.807 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -1.852 -0.047 -3.680 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -2.887 -1.316 -3.232 1.00 1.21 H new ATOM 293 N MET A 20 -0.331 4.260 -1.038 1.00 0.21 N ATOM 294 CA MET A 20 0.584 4.614 -2.114 1.00 0.24 C ATOM 295 C MET A 20 1.962 4.865 -1.531 1.00 0.19 C ATOM 296 O MET A 20 2.957 4.304 -1.991 1.00 0.21 O ATOM 297 CB MET A 20 0.068 5.855 -2.859 1.00 0.33 C ATOM 298 CG MET A 20 0.812 6.168 -4.150 1.00 0.74 C ATOM 299 SD MET A 20 2.443 6.894 -3.876 1.00 1.56 S ATOM 300 CE MET A 20 3.085 6.891 -5.547 1.00 1.69 C ATOM 0 H MET A 20 -0.896 5.037 -0.695 1.00 0.21 H new ATOM 0 HA MET A 20 0.647 3.795 -2.830 1.00 0.24 H new ATOM 0 HB2 MET A 20 -0.988 5.713 -3.088 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.138 6.717 -2.196 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.923 5.251 -4.729 1.00 0.74 H new ATOM 0 HG3 MET A 20 0.213 6.853 -4.750 1.00 0.74 H new ATOM 0 HE1 MET A 20 4.091 7.311 -5.551 1.00 1.69 H new ATOM 0 HE2 MET A 20 3.117 5.868 -5.923 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.438 7.492 -6.186 1.00 1.69 H new ATOM 310 N ARG A 21 2.007 5.694 -0.498 1.00 0.20 N ATOM 311 CA ARG A 21 3.244 5.950 0.223 1.00 0.23 C ATOM 312 C ARG A 21 3.723 4.677 0.908 1.00 0.17 C ATOM 313 O ARG A 21 4.919 4.469 1.088 1.00 0.19 O ATOM 314 CB ARG A 21 3.041 7.064 1.247 1.00 0.37 C ATOM 315 CG ARG A 21 2.710 8.403 0.611 1.00 1.22 C ATOM 316 CD ARG A 21 3.823 8.863 -0.321 1.00 1.67 C ATOM 317 NE ARG A 21 5.111 8.920 0.365 1.00 2.44 N ATOM 318 CZ ARG A 21 6.286 9.009 -0.252 1.00 3.16 C ATOM 319 NH1 ARG A 21 6.341 9.119 -1.573 1.00 3.33 N ATOM 320 NH2 ARG A 21 7.405 9.008 0.460 1.00 4.15 N ATOM 0 H ARG A 21 1.198 6.202 -0.140 1.00 0.20 H new ATOM 0 HA ARG A 21 4.005 6.271 -0.488 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.237 6.783 1.927 1.00 0.37 H new ATOM 0 HB3 ARG A 21 3.945 7.167 1.847 1.00 0.37 H new ATOM 0 HG2 ARG A 21 1.776 8.323 0.054 1.00 1.22 H new ATOM 0 HG3 ARG A 21 2.553 9.149 1.390 1.00 1.22 H new ATOM 0 HD2 ARG A 21 3.892 8.182 -1.169 1.00 1.67 H new ATOM 0 HD3 ARG A 21 3.580 9.847 -0.721 1.00 1.67 H new ATOM 0 HE ARG A 21 5.109 8.890 1.385 1.00 2.44 H new ATOM 0 HH11 ARG A 21 5.480 9.136 -2.120 1.00 3.33 H new ATOM 0 HH12 ARG A 21 7.244 9.187 -2.042 1.00 3.33 H new ATOM 0 HH21 ARG A 21 7.362 8.939 1.477 1.00 4.15 H new ATOM 0 HH22 ARG A 21 8.308 9.076 -0.009 1.00 4.15 H new ATOM 334 N HIS A 22 2.772 3.825 1.271 1.00 0.17 N ATOM 335 CA HIS A 22 3.077 2.520 1.842 1.00 0.18 C ATOM 336 C HIS A 22 3.807 1.647 0.817 1.00 0.17 C ATOM 337 O HIS A 22 4.748 0.928 1.155 1.00 0.21 O ATOM 338 CB HIS A 22 1.784 1.845 2.315 1.00 0.25 C ATOM 339 CG HIS A 22 1.967 0.462 2.843 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.421 0.173 4.109 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.724 -0.730 2.247 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.439 -1.154 4.246 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.023 -1.754 3.138 1.00 0.36 N ATOM 0 H HIS A 22 1.775 4.018 1.179 1.00 0.17 H new ATOM 0 HA HIS A 22 3.735 2.651 2.701 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.331 2.460 3.092 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.080 1.813 1.483 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.695 0.853 4.818 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.357 -0.863 1.240 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.751 -1.672 5.141 1.00 0.43 H new ATOM 351 N LEU A 23 3.367 1.714 -0.434 1.00 0.20 N ATOM 352 CA LEU A 23 4.016 0.980 -1.515 1.00 0.26 C ATOM 353 C LEU A 23 5.404 1.550 -1.791 1.00 0.29 C ATOM 354 O LEU A 23 6.320 0.827 -2.189 1.00 0.40 O ATOM 355 CB LEU A 23 3.156 1.020 -2.785 1.00 0.33 C ATOM 356 CG LEU A 23 2.402 -0.277 -3.102 1.00 0.47 C ATOM 357 CD1 LEU A 23 3.381 -1.392 -3.426 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.505 -0.682 -1.943 1.00 1.47 C ATOM 0 H LEU A 23 2.563 2.269 -0.726 1.00 0.20 H new ATOM 0 HA LEU A 23 4.126 -0.060 -1.207 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.432 1.829 -2.689 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.797 1.265 -3.632 1.00 0.33 H new ATOM 0 HG LEU A 23 1.772 -0.099 -3.973 1.00 0.47 H new ATOM 0 HD11 LEU A 23 2.831 -2.306 -3.649 1.00 1.28 H new ATOM 0 HD12 LEU A 23 3.981 -1.110 -4.291 1.00 1.28 H new ATOM 0 HD13 LEU A 23 4.035 -1.562 -2.571 1.00 1.28 H new ATOM 0 HD21 LEU A 23 0.982 -1.605 -2.193 1.00 1.47 H new ATOM 0 HD22 LEU A 23 2.112 -0.839 -1.051 1.00 1.47 H new ATOM 0 HD23 LEU A 23 0.778 0.107 -1.753 1.00 1.47 H new ATOM 370 N GLU A 24 5.553 2.849 -1.577 1.00 0.28 N ATOM 371 CA GLU A 24 6.846 3.505 -1.727 1.00 0.39 C ATOM 372 C GLU A 24 7.841 2.998 -0.685 1.00 0.37 C ATOM 373 O GLU A 24 8.953 2.585 -1.020 1.00 0.45 O ATOM 374 CB GLU A 24 6.700 5.021 -1.592 1.00 0.54 C ATOM 375 CG GLU A 24 5.854 5.649 -2.682 1.00 1.05 C ATOM 376 CD GLU A 24 6.441 5.446 -4.060 1.00 1.60 C ATOM 377 OE1 GLU A 24 7.278 6.272 -4.482 1.00 1.84 O ATOM 378 OE2 GLU A 24 6.070 4.461 -4.726 1.00 2.46 O ATOM 0 H GLU A 24 4.794 3.471 -1.299 1.00 0.28 H new ATOM 0 HA GLU A 24 7.223 3.266 -2.722 1.00 0.39 H new ATOM 0 HB2 GLU A 24 6.257 5.250 -0.623 1.00 0.54 H new ATOM 0 HB3 GLU A 24 7.691 5.476 -1.605 1.00 0.54 H new ATOM 0 HG2 GLU A 24 4.852 5.222 -2.651 1.00 1.05 H new ATOM 0 HG3 GLU A 24 5.751 6.717 -2.488 1.00 1.05 H new ATOM 385 N THR A 25 7.425 3.006 0.576 1.00 0.40 N ATOM 386 CA THR A 25 8.314 2.659 1.674 1.00 0.49 C ATOM 387 C THR A 25 8.543 1.152 1.789 1.00 0.46 C ATOM 388 O THR A 25 9.350 0.708 2.605 1.00 0.67 O ATOM 389 CB THR A 25 7.789 3.209 3.011 1.00 0.70 C ATOM 390 OG1 THR A 25 6.392 2.918 3.155 1.00 1.15 O ATOM 391 CG2 THR A 25 8.013 4.708 3.091 1.00 1.30 C ATOM 0 H THR A 25 6.477 3.249 0.862 1.00 0.40 H new ATOM 0 HA THR A 25 9.273 3.125 1.447 1.00 0.49 H new ATOM 0 HB THR A 25 8.337 2.726 3.820 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.872 3.522 2.586 1.00 1.15 H new ATOM 0 HG21 THR A 25 7.636 5.082 4.043 1.00 1.30 H new ATOM 0 HG22 THR A 25 9.079 4.921 3.014 1.00 1.30 H new ATOM 0 HG23 THR A 25 7.485 5.199 2.274 1.00 1.30 H new ATOM 399 N HIS A 26 7.840 0.366 0.976 1.00 0.43 N ATOM 400 CA HIS A 26 8.102 -1.069 0.914 1.00 0.55 C ATOM 401 C HIS A 26 9.468 -1.320 0.284 1.00 0.73 C ATOM 402 O HIS A 26 10.108 -2.339 0.547 1.00 0.98 O ATOM 403 CB HIS A 26 7.008 -1.818 0.132 1.00 0.96 C ATOM 404 CG HIS A 26 5.992 -2.496 1.014 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.239 -3.657 1.730 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.706 -2.153 1.307 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.121 -3.960 2.412 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.195 -3.089 2.201 1.00 0.59 N ATOM 0 H HIS A 26 7.096 0.693 0.360 1.00 0.43 H new ATOM 0 HA HIS A 26 8.096 -1.454 1.934 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.495 -1.114 -0.524 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.478 -2.565 -0.508 1.00 0.96 H new ATOM 0 HD1 HIS A 26 7.111 -4.186 1.738 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.174 -1.300 0.912 1.00 0.56 H new ATOM 0 HE1 HIS A 26 5.013 -4.822 3.054 1.00 0.57 H new ATOM 416 N ASP A 27 9.914 -0.377 -0.540 1.00 0.95 N ATOM 417 CA ASP A 27 11.234 -0.457 -1.152 1.00 1.42 C ATOM 418 C ASP A 27 12.284 0.139 -0.222 1.00 1.74 C ATOM 419 O ASP A 27 13.058 -0.590 0.402 1.00 2.40 O ATOM 420 CB ASP A 27 11.252 0.276 -2.499 1.00 2.12 C ATOM 421 CG ASP A 27 12.622 0.259 -3.153 1.00 2.56 C ATOM 422 OD1 ASP A 27 12.927 -0.702 -3.892 1.00 2.80 O ATOM 423 OD2 ASP A 27 13.398 1.213 -2.936 1.00 3.02 O ATOM 0 H ASP A 27 9.379 0.452 -0.799 1.00 0.95 H new ATOM 0 HA ASP A 27 11.467 -1.508 -1.325 1.00 1.42 H new ATOM 0 HB2 ASP A 27 10.527 -0.186 -3.170 1.00 2.12 H new ATOM 0 HB3 ASP A 27 10.937 1.309 -2.351 1.00 2.12 H new ATOM 428 N THR A 28 12.295 1.464 -0.128 1.00 2.20 N ATOM 429 CA THR A 28 13.247 2.181 0.712 1.00 3.03 C ATOM 430 C THR A 28 12.670 3.549 1.075 1.00 3.69 C ATOM 431 O THR A 28 11.880 4.110 0.316 1.00 4.41 O ATOM 432 CB THR A 28 14.600 2.390 -0.017 1.00 3.81 C ATOM 433 OG1 THR A 28 14.956 1.221 -0.765 1.00 4.21 O ATOM 434 CG2 THR A 28 15.711 2.700 0.978 1.00 4.36 C ATOM 0 H THR A 28 11.646 2.070 -0.630 1.00 2.20 H new ATOM 0 HA THR A 28 13.422 1.585 1.608 1.00 3.03 H new ATOM 0 HB THR A 28 14.481 3.234 -0.696 1.00 3.81 H new ATOM 0 HG1 THR A 28 14.477 1.222 -1.620 1.00 4.21 H new ATOM 0 HG21 THR A 28 16.650 2.842 0.443 1.00 4.36 H new ATOM 0 HG22 THR A 28 15.465 3.609 1.527 1.00 4.36 H new ATOM 0 HG23 THR A 28 15.815 1.871 1.678 1.00 4.36 H new ATOM 442 N ASP A 29 13.049 4.076 2.236 1.00 3.99 N ATOM 443 CA ASP A 29 12.601 5.402 2.657 1.00 5.06 C ATOM 444 C ASP A 29 13.426 6.467 1.943 1.00 5.80 C ATOM 445 O ASP A 29 12.907 7.509 1.541 1.00 6.77 O ATOM 446 CB ASP A 29 12.718 5.544 4.177 1.00 5.65 C ATOM 447 CG ASP A 29 12.096 6.822 4.713 1.00 6.63 C ATOM 448 OD1 ASP A 29 10.933 7.111 4.360 1.00 7.36 O ATOM 449 OD2 ASP A 29 12.782 7.563 5.451 1.00 6.90 O ATOM 0 H ASP A 29 13.664 3.607 2.901 1.00 3.99 H new ATOM 0 HA ASP A 29 11.553 5.534 2.389 1.00 5.06 H new ATOM 0 HB2 ASP A 29 12.239 4.688 4.652 1.00 5.65 H new ATOM 0 HB3 ASP A 29 13.771 5.516 4.457 1.00 5.65 H new ATOM 454 N LYS A 30 14.722 6.190 1.804 1.00 5.65 N ATOM 455 CA LYS A 30 15.616 6.971 0.954 1.00 6.65 C ATOM 456 C LYS A 30 16.917 6.205 0.726 1.00 6.77 C ATOM 457 O LYS A 30 17.717 6.081 1.679 1.00 7.10 O ATOM 458 CB LYS A 30 15.908 8.376 1.517 1.00 7.27 C ATOM 459 CG LYS A 30 16.466 8.413 2.934 1.00 7.84 C ATOM 460 CD LYS A 30 15.368 8.620 3.957 1.00 8.60 C ATOM 461 CE LYS A 30 15.920 8.639 5.368 1.00 9.13 C ATOM 462 NZ LYS A 30 14.859 8.948 6.362 1.00 9.31 N ATOM 0 H LYS A 30 15.182 5.414 2.280 1.00 5.65 H new ATOM 0 HA LYS A 30 15.105 7.120 0.003 1.00 6.65 H new ATOM 0 HB2 LYS A 30 16.615 8.874 0.854 1.00 7.27 H new ATOM 0 HB3 LYS A 30 14.986 8.956 1.493 1.00 7.27 H new ATOM 0 HG2 LYS A 30 16.990 7.481 3.144 1.00 7.84 H new ATOM 0 HG3 LYS A 30 17.198 9.216 3.017 1.00 7.84 H new ATOM 0 HD2 LYS A 30 14.853 9.559 3.754 1.00 8.60 H new ATOM 0 HD3 LYS A 30 14.629 7.824 3.865 1.00 8.60 H new ATOM 0 HE2 LYS A 30 16.366 7.672 5.599 1.00 9.13 H new ATOM 0 HE3 LYS A 30 16.715 9.382 5.439 1.00 9.13 H new ATOM 0 HZ1 LYS A 30 15.177 8.661 7.310 1.00 9.31 H new ATOM 0 HZ2 LYS A 30 14.665 9.970 6.356 1.00 9.31 H new ATOM 0 HZ3 LYS A 30 13.992 8.430 6.116 1.00 9.31 H new TER 476 LYS A 30 HETATM 477 ZN ZN A 201 2.288 -3.689 2.251 1.00 0.47 ZN