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 137:sc= -0.21 (180deg=-0.736) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) 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= -2.1! K(o=-2.1!,f=-0.48) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.087 USER MOD Single : A 14 SER OG : rot -38:sc= 0.771 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0194 USER MOD Single : A 18 SER OG : rot 180:sc= -0.109 USER MOD Single : A 19 LYS NZ :NH3+ 155:sc= 1.31 (180deg=0.794) USER MOD Single : A 20 MET CE :methyl -167:sc= -0.0466 (180deg=-0.343) USER MOD Single : A 25 THR OG1 : rot -80:sc= 0.683 USER MOD Single : A 28 THR OG1 : rot -39:sc= 0.143 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.451 3.441 2.232 1.00 3.78 N ATOM 2 CA MET A 1 -15.376 3.263 1.088 1.00 3.25 C ATOM 3 C MET A 1 -14.799 2.278 0.079 1.00 2.73 C ATOM 4 O MET A 1 -15.435 1.282 -0.257 1.00 3.14 O ATOM 5 CB MET A 1 -15.650 4.608 0.408 1.00 3.63 C ATOM 6 CG MET A 1 -16.668 4.530 -0.718 1.00 4.20 C ATOM 7 SD MET A 1 -16.938 6.120 -1.524 1.00 4.97 S ATOM 8 CE MET A 1 -15.307 6.445 -2.189 1.00 5.49 C ATOM 0 H1 MET A 1 -14.862 4.116 2.909 1.00 3.78 H new ATOM 0 H2 MET A 1 -14.301 2.526 2.703 1.00 3.78 H new ATOM 0 H3 MET A 1 -13.540 3.807 1.888 1.00 3.78 H new ATOM 0 HA MET A 1 -16.315 2.862 1.469 1.00 3.25 H new ATOM 0 HB2 MET A 1 -16.003 5.317 1.156 1.00 3.63 H new ATOM 0 HB3 MET A 1 -14.714 5.002 0.012 1.00 3.63 H new ATOM 0 HG2 MET A 1 -16.330 3.805 -1.458 1.00 4.20 H new ATOM 0 HG3 MET A 1 -17.615 4.163 -0.322 1.00 4.20 H new ATOM 0 HE1 MET A 1 -15.398 6.829 -3.205 1.00 5.49 H new ATOM 0 HE2 MET A 1 -14.800 7.182 -1.566 1.00 5.49 H new ATOM 0 HE3 MET A 1 -14.728 5.521 -2.201 1.00 5.49 H new ATOM 20 N LYS A 2 -13.592 2.553 -0.400 1.00 2.21 N ATOM 21 CA LYS A 2 -12.942 1.687 -1.373 1.00 1.86 C ATOM 22 C LYS A 2 -11.530 1.351 -0.909 1.00 1.38 C ATOM 23 O LYS A 2 -10.683 2.234 -0.786 1.00 1.35 O ATOM 24 CB LYS A 2 -12.899 2.355 -2.754 1.00 2.27 C ATOM 25 CG LYS A 2 -14.274 2.622 -3.349 1.00 2.83 C ATOM 26 CD LYS A 2 -14.179 3.264 -4.724 1.00 3.25 C ATOM 27 CE LYS A 2 -13.476 2.352 -5.717 1.00 3.86 C ATOM 28 NZ LYS A 2 -13.404 2.954 -7.074 1.00 4.28 N ATOM 0 H LYS A 2 -13.044 3.370 -0.130 1.00 2.21 H new ATOM 0 HA LYS A 2 -13.520 0.766 -1.456 1.00 1.86 H new ATOM 0 HB2 LYS A 2 -12.358 3.298 -2.675 1.00 2.27 H new ATOM 0 HB3 LYS A 2 -12.335 1.720 -3.437 1.00 2.27 H new ATOM 0 HG2 LYS A 2 -14.826 1.685 -3.423 1.00 2.83 H new ATOM 0 HG3 LYS A 2 -14.839 3.273 -2.682 1.00 2.83 H new ATOM 0 HD2 LYS A 2 -15.180 3.497 -5.088 1.00 3.25 H new ATOM 0 HD3 LYS A 2 -13.639 4.208 -4.650 1.00 3.25 H new ATOM 0 HE2 LYS A 2 -12.468 2.138 -5.362 1.00 3.86 H new ATOM 0 HE3 LYS A 2 -14.004 1.400 -5.771 1.00 3.86 H new ATOM 0 HZ1 LYS A 2 -12.917 2.299 -7.719 1.00 4.28 H new ATOM 0 HZ2 LYS A 2 -14.366 3.135 -7.425 1.00 4.28 H new ATOM 0 HZ3 LYS A 2 -12.878 3.850 -7.029 1.00 4.28 H new ATOM 42 N PRO A 3 -11.269 0.072 -0.620 1.00 1.16 N ATOM 43 CA PRO A 3 -9.981 -0.398 -0.155 1.00 0.81 C ATOM 44 C PRO A 3 -9.075 -0.828 -1.302 1.00 0.60 C ATOM 45 O PRO A 3 -9.488 -1.540 -2.218 1.00 0.79 O ATOM 46 CB PRO A 3 -10.343 -1.601 0.726 1.00 0.99 C ATOM 47 CG PRO A 3 -11.770 -1.936 0.404 1.00 1.35 C ATOM 48 CD PRO A 3 -12.194 -1.042 -0.735 1.00 1.44 C ATOM 0 HA PRO A 3 -9.425 0.379 0.369 1.00 0.81 H new ATOM 0 HB2 PRO A 3 -9.688 -2.447 0.519 1.00 0.99 H new ATOM 0 HB3 PRO A 3 -10.228 -1.359 1.783 1.00 0.99 H new ATOM 0 HG2 PRO A 3 -11.865 -2.985 0.125 1.00 1.35 H new ATOM 0 HG3 PRO A 3 -12.408 -1.779 1.274 1.00 1.35 H new ATOM 0 HD2 PRO A 3 -12.107 -1.544 -1.699 1.00 1.44 H new ATOM 0 HD3 PRO A 3 -13.231 -0.721 -0.635 1.00 1.44 H new ATOM 56 N TYR A 4 -7.844 -0.381 -1.239 1.00 0.41 N ATOM 57 CA TYR A 4 -6.839 -0.717 -2.232 1.00 0.44 C ATOM 58 C TYR A 4 -5.791 -1.632 -1.610 1.00 0.41 C ATOM 59 O TYR A 4 -5.217 -1.316 -0.568 1.00 0.53 O ATOM 60 CB TYR A 4 -6.188 0.552 -2.784 1.00 0.59 C ATOM 61 CG TYR A 4 -7.175 1.507 -3.420 1.00 0.64 C ATOM 62 CD1 TYR A 4 -7.633 1.304 -4.715 1.00 0.96 C ATOM 63 CD2 TYR A 4 -7.651 2.609 -2.721 1.00 0.59 C ATOM 64 CE1 TYR A 4 -8.536 2.173 -5.297 1.00 1.06 C ATOM 65 CE2 TYR A 4 -8.554 3.481 -3.296 1.00 0.69 C ATOM 66 CZ TYR A 4 -8.994 3.260 -4.582 1.00 0.86 C ATOM 67 OH TYR A 4 -9.892 4.133 -5.157 1.00 1.00 O ATOM 0 H TYR A 4 -7.504 0.229 -0.496 1.00 0.41 H new ATOM 0 HA TYR A 4 -7.317 -1.239 -3.061 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -5.667 1.065 -1.976 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.436 0.274 -3.522 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -7.278 0.453 -5.277 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -7.309 2.787 -1.712 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -8.881 2.002 -6.306 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -8.914 4.333 -2.739 1.00 0.69 H new ATOM 0 HH TYR A 4 -10.113 4.843 -4.518 1.00 1.00 H new ATOM 77 N GLN A 5 -5.544 -2.762 -2.247 1.00 0.35 N ATOM 78 CA GLN A 5 -4.715 -3.806 -1.655 1.00 0.35 C ATOM 79 C GLN A 5 -3.231 -3.614 -1.969 1.00 0.33 C ATOM 80 O GLN A 5 -2.863 -3.057 -3.003 1.00 0.47 O ATOM 81 CB GLN A 5 -5.202 -5.184 -2.123 1.00 0.46 C ATOM 82 CG GLN A 5 -5.267 -5.350 -3.637 1.00 1.38 C ATOM 83 CD GLN A 5 -3.947 -5.792 -4.246 1.00 1.75 C ATOM 84 OE1 GLN A 5 -3.618 -5.427 -5.377 1.00 2.31 O ATOM 85 NE2 GLN A 5 -3.202 -6.614 -3.520 1.00 2.27 N ATOM 0 H GLN A 5 -5.904 -2.984 -3.175 1.00 0.35 H new ATOM 0 HA GLN A 5 -4.815 -3.739 -0.572 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -4.540 -5.947 -1.714 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -6.193 -5.366 -1.707 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -6.037 -6.081 -3.883 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -5.569 -4.405 -4.087 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -3.510 -6.892 -2.588 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -2.321 -6.968 -3.893 1.00 2.27 H new ATOM 94 N CYS A 6 -2.385 -4.066 -1.048 1.00 0.26 N ATOM 95 CA CYS A 6 -0.946 -4.039 -1.238 1.00 0.31 C ATOM 96 C CYS A 6 -0.477 -5.383 -1.781 1.00 0.35 C ATOM 97 O CYS A 6 -0.736 -6.425 -1.178 1.00 0.35 O ATOM 98 CB CYS A 6 -0.274 -3.744 0.098 1.00 0.29 C ATOM 99 SG CYS A 6 1.532 -3.693 0.056 1.00 0.45 S ATOM 0 H CYS A 6 -2.680 -4.459 -0.154 1.00 0.26 H new ATOM 0 HA CYS A 6 -0.679 -3.261 -1.954 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.640 -2.786 0.467 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.584 -4.502 0.817 1.00 0.29 H new ATOM 104 N ASP A 7 0.227 -5.348 -2.908 1.00 0.49 N ATOM 105 CA ASP A 7 0.629 -6.566 -3.615 1.00 0.62 C ATOM 106 C ASP A 7 1.582 -7.430 -2.788 1.00 0.58 C ATOM 107 O ASP A 7 1.680 -8.635 -3.004 1.00 0.75 O ATOM 108 CB ASP A 7 1.283 -6.212 -4.955 1.00 0.84 C ATOM 109 CG ASP A 7 1.589 -7.441 -5.790 1.00 1.60 C ATOM 110 OD1 ASP A 7 0.647 -8.005 -6.388 1.00 1.86 O ATOM 111 OD2 ASP A 7 2.770 -7.845 -5.863 1.00 2.46 O ATOM 0 H ASP A 7 0.534 -4.485 -3.356 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.277 -7.147 -3.789 1.00 0.62 H new ATOM 0 HB2 ASP A 7 0.622 -5.550 -5.515 1.00 0.84 H new ATOM 0 HB3 ASP A 7 2.206 -5.661 -4.772 1.00 0.84 H new ATOM 116 N TYR A 8 2.254 -6.826 -1.814 1.00 0.45 N ATOM 117 CA TYR A 8 3.247 -7.547 -1.028 1.00 0.53 C ATOM 118 C TYR A 8 2.598 -8.051 0.240 1.00 0.55 C ATOM 119 O TYR A 8 2.990 -9.066 0.813 1.00 0.74 O ATOM 120 CB TYR A 8 4.420 -6.639 -0.644 1.00 0.58 C ATOM 121 CG TYR A 8 5.150 -5.995 -1.801 1.00 0.56 C ATOM 122 CD1 TYR A 8 4.705 -4.799 -2.348 1.00 0.73 C ATOM 123 CD2 TYR A 8 6.303 -6.567 -2.319 1.00 0.82 C ATOM 124 CE1 TYR A 8 5.391 -4.190 -3.378 1.00 0.87 C ATOM 125 CE2 TYR A 8 6.993 -5.967 -3.353 1.00 0.90 C ATOM 126 CZ TYR A 8 6.533 -4.777 -3.877 1.00 0.81 C ATOM 127 OH TYR A 8 7.223 -4.166 -4.900 1.00 1.01 O ATOM 0 H TYR A 8 2.131 -5.848 -1.552 1.00 0.45 H new ATOM 0 HA TYR A 8 3.625 -8.373 -1.631 1.00 0.53 H new ATOM 0 HB2 TYR A 8 4.048 -5.852 0.012 1.00 0.58 H new ATOM 0 HB3 TYR A 8 5.135 -7.224 -0.066 1.00 0.58 H new ATOM 0 HD1 TYR A 8 3.808 -4.338 -1.961 1.00 0.73 H new ATOM 0 HD2 TYR A 8 6.666 -7.497 -1.907 1.00 0.82 H new ATOM 0 HE1 TYR A 8 5.035 -3.258 -3.791 1.00 0.87 H new ATOM 0 HE2 TYR A 8 7.887 -6.426 -3.749 1.00 0.90 H new ATOM 0 HH TYR A 8 8.005 -4.707 -5.136 1.00 1.01 H new ATOM 137 N CYS A 9 1.585 -7.321 0.655 1.00 0.41 N ATOM 138 CA CYS A 9 0.968 -7.521 1.945 1.00 0.42 C ATOM 139 C CYS A 9 -0.267 -8.413 1.878 1.00 0.39 C ATOM 140 O CYS A 9 -0.484 -9.250 2.747 1.00 0.49 O ATOM 141 CB CYS A 9 0.576 -6.164 2.493 1.00 0.40 C ATOM 142 SG CYS A 9 1.876 -5.291 3.366 1.00 0.66 S ATOM 0 H CYS A 9 1.167 -6.571 0.105 1.00 0.41 H new ATOM 0 HA CYS A 9 1.687 -8.025 2.591 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.233 -5.541 1.667 1.00 0.40 H new ATOM 0 HB3 CYS A 9 -0.270 -6.293 3.168 1.00 0.40 H new ATOM 147 N GLY A 10 -1.075 -8.223 0.844 1.00 0.33 N ATOM 148 CA GLY A 10 -2.364 -8.882 0.790 1.00 0.39 C ATOM 149 C GLY A 10 -3.380 -8.155 1.650 1.00 0.32 C ATOM 150 O GLY A 10 -4.476 -8.655 1.906 1.00 0.53 O ATOM 0 H GLY A 10 -0.862 -7.627 0.044 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -2.715 -8.919 -0.241 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.265 -9.913 1.130 1.00 0.39 H new ATOM 154 N ARG A 11 -2.997 -6.968 2.107 1.00 0.13 N ATOM 155 CA ARG A 11 -3.844 -6.147 2.949 1.00 0.18 C ATOM 156 C ARG A 11 -4.401 -4.989 2.140 1.00 0.20 C ATOM 157 O ARG A 11 -3.658 -4.324 1.413 1.00 0.22 O ATOM 158 CB ARG A 11 -3.036 -5.619 4.138 1.00 0.24 C ATOM 159 CG ARG A 11 -3.799 -4.657 5.035 1.00 0.42 C ATOM 160 CD ARG A 11 -5.004 -5.318 5.692 1.00 1.08 C ATOM 161 NE ARG A 11 -4.627 -6.521 6.431 1.00 1.64 N ATOM 162 CZ ARG A 11 -5.359 -7.066 7.399 1.00 2.46 C ATOM 163 NH1 ARG A 11 -6.482 -6.486 7.812 1.00 2.94 N ATOM 164 NH2 ARG A 11 -4.956 -8.190 7.969 1.00 3.19 N ATOM 0 H ARG A 11 -2.089 -6.552 1.901 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.672 -6.748 3.324 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.698 -6.465 4.737 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.144 -5.117 3.762 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -3.131 -4.274 5.806 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.131 -3.801 4.448 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -5.482 -4.610 6.369 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -5.738 -5.575 4.929 1.00 1.08 H new ATOM 0 HE ARG A 11 -3.745 -6.972 6.189 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -6.792 -5.613 7.386 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -7.034 -6.915 8.555 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -4.089 -8.633 7.666 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -5.512 -8.613 8.712 1.00 3.19 H new ATOM 178 N SER A 12 -5.695 -4.760 2.261 1.00 0.28 N ATOM 179 CA SER A 12 -6.348 -3.678 1.546 1.00 0.33 C ATOM 180 C SER A 12 -6.473 -2.448 2.438 1.00 0.28 C ATOM 181 O SER A 12 -7.086 -2.501 3.505 1.00 0.35 O ATOM 182 CB SER A 12 -7.722 -4.132 1.065 1.00 0.50 C ATOM 183 OG SER A 12 -7.618 -5.328 0.311 1.00 1.23 O ATOM 0 H SER A 12 -6.318 -5.312 2.851 1.00 0.28 H new ATOM 0 HA SER A 12 -5.742 -3.410 0.680 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.378 -4.291 1.921 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.176 -3.350 0.456 1.00 0.50 H new ATOM 0 HG SER A 12 -8.509 -5.605 0.012 1.00 1.23 H new ATOM 189 N PHE A 13 -5.874 -1.354 2.001 1.00 0.22 N ATOM 190 CA PHE A 13 -5.914 -0.095 2.731 1.00 0.21 C ATOM 191 C PHE A 13 -7.038 0.763 2.187 1.00 0.24 C ATOM 192 O PHE A 13 -7.126 1.004 0.985 1.00 0.36 O ATOM 193 CB PHE A 13 -4.568 0.626 2.620 1.00 0.24 C ATOM 194 CG PHE A 13 -3.380 -0.277 2.859 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.989 -0.629 4.143 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.657 -0.775 1.789 1.00 0.37 C ATOM 197 CE1 PHE A 13 -1.899 -1.462 4.351 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.572 -1.605 1.992 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.188 -1.952 3.271 1.00 0.32 C ATOM 0 H PHE A 13 -5.345 -1.312 1.130 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.101 -0.290 3.787 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.483 1.070 1.628 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.543 1.445 3.339 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.540 -0.250 4.991 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -2.945 -0.511 0.782 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.606 -1.728 5.356 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -1.021 -1.985 1.144 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.339 -2.601 3.427 1.00 0.32 H new ATOM 209 N SER A 14 -7.900 1.219 3.077 1.00 0.26 N ATOM 210 CA SER A 14 -9.098 1.943 2.683 1.00 0.31 C ATOM 211 C SER A 14 -8.780 3.385 2.300 1.00 0.24 C ATOM 212 O SER A 14 -9.686 4.197 2.096 1.00 0.32 O ATOM 213 CB SER A 14 -10.125 1.910 3.818 1.00 0.48 C ATOM 214 OG SER A 14 -11.350 2.506 3.420 1.00 1.51 O ATOM 0 H SER A 14 -7.793 1.100 4.084 1.00 0.26 H new ATOM 0 HA SER A 14 -9.515 1.451 1.804 1.00 0.31 H new ATOM 0 HB2 SER A 14 -10.302 0.878 4.122 1.00 0.48 H new ATOM 0 HB3 SER A 14 -9.728 2.435 4.687 1.00 0.48 H new ATOM 0 HG SER A 14 -11.166 3.285 2.854 1.00 1.51 H new ATOM 220 N ASP A 15 -7.500 3.699 2.181 1.00 0.20 N ATOM 221 CA ASP A 15 -7.088 5.049 1.819 1.00 0.28 C ATOM 222 C ASP A 15 -6.000 4.998 0.767 1.00 0.23 C ATOM 223 O ASP A 15 -4.928 4.442 0.991 1.00 0.26 O ATOM 224 CB ASP A 15 -6.600 5.832 3.043 1.00 0.44 C ATOM 225 CG ASP A 15 -7.733 6.411 3.864 1.00 1.18 C ATOM 226 OD1 ASP A 15 -8.273 7.470 3.481 1.00 1.50 O ATOM 227 OD2 ASP A 15 -8.102 5.803 4.890 1.00 1.92 O ATOM 0 H ASP A 15 -6.732 3.044 2.328 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.957 5.567 1.413 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -6.001 5.175 3.673 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.947 6.640 2.714 1.00 0.44 H new ATOM 232 N PRO A 16 -6.280 5.605 -0.400 1.00 0.28 N ATOM 233 CA PRO A 16 -5.379 5.594 -1.556 1.00 0.33 C ATOM 234 C PRO A 16 -4.006 6.162 -1.232 1.00 0.30 C ATOM 235 O PRO A 16 -2.997 5.516 -1.471 1.00 0.36 O ATOM 236 CB PRO A 16 -6.083 6.484 -2.584 1.00 0.47 C ATOM 237 CG PRO A 16 -7.512 6.506 -2.166 1.00 0.50 C ATOM 238 CD PRO A 16 -7.514 6.365 -0.673 1.00 0.38 C ATOM 0 HA PRO A 16 -5.198 4.577 -1.905 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.659 7.488 -2.592 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -5.973 6.084 -3.592 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -7.992 7.436 -2.470 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.067 5.693 -2.634 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.506 7.336 -0.178 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.399 5.835 -0.321 1.00 0.38 H new ATOM 246 N THR A 17 -3.983 7.367 -0.679 1.00 0.30 N ATOM 247 CA THR A 17 -2.744 8.062 -0.369 1.00 0.36 C ATOM 248 C THR A 17 -1.832 7.222 0.525 1.00 0.29 C ATOM 249 O THR A 17 -0.641 7.075 0.249 1.00 0.29 O ATOM 250 CB THR A 17 -3.038 9.404 0.324 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.142 10.047 -0.321 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.824 10.317 0.277 1.00 1.12 C ATOM 0 H THR A 17 -4.824 7.889 -0.433 1.00 0.30 H new ATOM 0 HA THR A 17 -2.231 8.241 -1.314 1.00 0.36 H new ATOM 0 HB THR A 17 -3.283 9.205 1.367 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.328 10.900 0.123 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.058 11.259 0.773 1.00 1.12 H new ATOM 0 HG22 THR A 17 -0.988 9.837 0.785 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.555 10.511 -0.761 1.00 1.12 H new ATOM 260 N SER A 18 -2.391 6.641 1.578 1.00 0.29 N ATOM 261 CA SER A 18 -1.582 5.903 2.528 1.00 0.30 C ATOM 262 C SER A 18 -1.347 4.473 2.074 1.00 0.26 C ATOM 263 O SER A 18 -0.446 3.800 2.565 1.00 0.33 O ATOM 264 CB SER A 18 -2.217 5.952 3.919 1.00 0.40 C ATOM 265 OG SER A 18 -3.610 5.694 3.854 1.00 1.17 O ATOM 0 H SER A 18 -3.388 6.667 1.791 1.00 0.29 H new ATOM 0 HA SER A 18 -0.604 6.382 2.582 1.00 0.30 H new ATOM 0 HB2 SER A 18 -1.738 5.218 4.567 1.00 0.40 H new ATOM 0 HB3 SER A 18 -2.046 6.931 4.366 1.00 0.40 H new ATOM 0 HG SER A 18 -3.992 5.729 4.756 1.00 1.17 H new ATOM 271 N LYS A 19 -2.144 4.014 1.128 1.00 0.22 N ATOM 272 CA LYS A 19 -1.879 2.755 0.475 1.00 0.24 C ATOM 273 C LYS A 19 -0.765 2.961 -0.545 1.00 0.22 C ATOM 274 O LYS A 19 -0.024 2.039 -0.880 1.00 0.27 O ATOM 275 CB LYS A 19 -3.168 2.211 -0.171 1.00 0.28 C ATOM 276 CG LYS A 19 -2.940 1.143 -1.229 1.00 0.36 C ATOM 277 CD LYS A 19 -2.730 1.738 -2.614 1.00 0.77 C ATOM 278 CE LYS A 19 -2.294 0.669 -3.602 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.039 1.220 -4.960 1.00 1.21 N ATOM 0 H LYS A 19 -2.979 4.497 0.797 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.550 2.010 1.199 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.806 1.799 0.611 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.712 3.041 -0.622 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -2.070 0.545 -0.957 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.796 0.468 -1.252 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.654 2.203 -2.959 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -1.976 2.524 -2.566 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -1.389 0.185 -3.234 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -3.064 -0.100 -3.664 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -1.371 0.604 -5.465 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -2.933 1.268 -5.489 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -1.635 2.175 -4.877 1.00 1.21 H new ATOM 293 N MET A 20 -0.615 4.203 -0.977 1.00 0.21 N ATOM 294 CA MET A 20 0.340 4.538 -2.024 1.00 0.24 C ATOM 295 C MET A 20 1.722 4.726 -1.433 1.00 0.19 C ATOM 296 O MET A 20 2.683 4.103 -1.874 1.00 0.21 O ATOM 297 CB MET A 20 -0.087 5.799 -2.780 1.00 0.33 C ATOM 298 CG MET A 20 -1.200 5.565 -3.790 1.00 0.74 C ATOM 299 SD MET A 20 -0.839 4.234 -4.951 1.00 1.56 S ATOM 300 CE MET A 20 0.677 4.834 -5.691 1.00 1.69 C ATOM 0 H MET A 20 -1.143 4.998 -0.618 1.00 0.21 H new ATOM 0 HA MET A 20 0.366 3.711 -2.733 1.00 0.24 H new ATOM 0 HB2 MET A 20 -0.415 6.549 -2.060 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.779 6.211 -3.298 1.00 0.33 H new ATOM 0 HG2 MET A 20 -2.122 5.333 -3.257 1.00 0.74 H new ATOM 0 HG3 MET A 20 -1.376 6.486 -4.346 1.00 0.74 H new ATOM 0 HE1 MET A 20 0.904 4.248 -6.582 1.00 1.69 H new ATOM 0 HE2 MET A 20 0.557 5.882 -5.967 1.00 1.69 H new ATOM 0 HE3 MET A 20 1.494 4.738 -4.976 1.00 1.69 H new ATOM 310 N ARG A 21 1.811 5.574 -0.416 1.00 0.20 N ATOM 311 CA ARG A 21 3.069 5.787 0.293 1.00 0.23 C ATOM 312 C ARG A 21 3.555 4.476 0.900 1.00 0.17 C ATOM 313 O ARG A 21 4.755 4.237 1.027 1.00 0.19 O ATOM 314 CB ARG A 21 2.897 6.831 1.396 1.00 0.37 C ATOM 315 CG ARG A 21 2.397 8.175 0.899 1.00 1.22 C ATOM 316 CD ARG A 21 2.382 9.204 2.018 1.00 1.67 C ATOM 317 NE ARG A 21 1.897 10.507 1.565 1.00 2.44 N ATOM 318 CZ ARG A 21 2.680 11.452 1.043 1.00 3.16 C ATOM 319 NH1 ARG A 21 3.982 11.238 0.887 1.00 3.33 N ATOM 320 NH2 ARG A 21 2.154 12.615 0.686 1.00 4.15 N ATOM 0 H ARG A 21 1.029 6.125 -0.063 1.00 0.20 H new ATOM 0 HA ARG A 21 3.807 6.151 -0.421 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.199 6.447 2.140 1.00 0.37 H new ATOM 0 HB3 ARG A 21 3.853 6.974 1.900 1.00 0.37 H new ATOM 0 HG2 ARG A 21 3.035 8.526 0.087 1.00 1.22 H new ATOM 0 HG3 ARG A 21 1.393 8.064 0.490 1.00 1.22 H new ATOM 0 HD2 ARG A 21 1.750 8.845 2.830 1.00 1.67 H new ATOM 0 HD3 ARG A 21 3.388 9.313 2.422 1.00 1.67 H new ATOM 0 HE ARG A 21 0.900 10.705 1.654 1.00 2.44 H new ATOM 0 HH11 ARG A 21 4.389 10.346 1.167 1.00 3.33 H new ATOM 0 HH12 ARG A 21 4.574 11.966 0.487 1.00 3.33 H new ATOM 0 HH21 ARG A 21 1.156 12.783 0.811 1.00 4.15 H new ATOM 0 HH22 ARG A 21 2.747 13.342 0.286 1.00 4.15 H new ATOM 334 N HIS A 22 2.603 3.628 1.259 1.00 0.17 N ATOM 335 CA HIS A 22 2.898 2.325 1.825 1.00 0.18 C ATOM 336 C HIS A 22 3.530 1.411 0.772 1.00 0.17 C ATOM 337 O HIS A 22 4.480 0.684 1.057 1.00 0.21 O ATOM 338 CB HIS A 22 1.612 1.712 2.379 1.00 0.25 C ATOM 339 CG HIS A 22 1.792 0.379 3.019 1.00 0.27 C ATOM 340 ND1 HIS A 22 1.956 0.190 4.371 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.806 -0.852 2.463 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.063 -1.120 4.594 1.00 0.43 C ATOM 343 NE2 HIS A 22 1.975 -1.801 3.462 1.00 0.36 N ATOM 0 H HIS A 22 1.607 3.825 1.165 1.00 0.17 H new ATOM 0 HA HIS A 22 3.616 2.439 2.638 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.183 2.397 3.110 1.00 0.25 H new ATOM 0 HB3 HIS A 22 0.890 1.618 1.568 1.00 0.25 H new ATOM 0 HD1 HIS A 22 1.990 0.923 5.079 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.702 -1.064 1.409 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.203 -1.566 5.568 1.00 0.43 H new ATOM 351 N LEU A 23 3.001 1.450 -0.444 1.00 0.20 N ATOM 352 CA LEU A 23 3.566 0.677 -1.545 1.00 0.26 C ATOM 353 C LEU A 23 4.962 1.187 -1.884 1.00 0.29 C ATOM 354 O LEU A 23 5.876 0.403 -2.151 1.00 0.40 O ATOM 355 CB LEU A 23 2.652 0.744 -2.772 1.00 0.33 C ATOM 356 CG LEU A 23 1.801 -0.508 -3.024 1.00 0.47 C ATOM 357 CD1 LEU A 23 2.691 -1.707 -3.306 1.00 1.28 C ATOM 358 CD2 LEU A 23 0.890 -0.790 -1.839 1.00 1.47 C ATOM 0 H LEU A 23 2.184 2.007 -0.694 1.00 0.20 H new ATOM 0 HA LEU A 23 3.644 -0.365 -1.236 1.00 0.26 H new ATOM 0 HB2 LEU A 23 1.986 1.600 -2.662 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.267 0.929 -3.653 1.00 0.33 H new ATOM 0 HG LEU A 23 1.176 -0.325 -3.898 1.00 0.47 H new ATOM 0 HD11 LEU A 23 2.072 -2.586 -3.482 1.00 1.28 H new ATOM 0 HD12 LEU A 23 3.300 -1.509 -4.188 1.00 1.28 H new ATOM 0 HD13 LEU A 23 3.341 -1.887 -2.450 1.00 1.28 H new ATOM 0 HD21 LEU A 23 0.297 -1.682 -2.040 1.00 1.47 H new ATOM 0 HD22 LEU A 23 1.494 -0.950 -0.946 1.00 1.47 H new ATOM 0 HD23 LEU A 23 0.226 0.060 -1.680 1.00 1.47 H new ATOM 370 N GLU A 24 5.121 2.505 -1.833 1.00 0.28 N ATOM 371 CA GLU A 24 6.408 3.142 -2.083 1.00 0.39 C ATOM 372 C GLU A 24 7.442 2.720 -1.045 1.00 0.37 C ATOM 373 O GLU A 24 8.625 2.575 -1.357 1.00 0.45 O ATOM 374 CB GLU A 24 6.266 4.667 -2.066 1.00 0.54 C ATOM 375 CG GLU A 24 5.334 5.208 -3.133 1.00 1.05 C ATOM 376 CD GLU A 24 5.779 4.835 -4.528 1.00 1.60 C ATOM 377 OE1 GLU A 24 6.773 5.413 -5.015 1.00 1.84 O ATOM 378 OE2 GLU A 24 5.137 3.969 -5.151 1.00 2.46 O ATOM 0 H GLU A 24 4.367 3.158 -1.619 1.00 0.28 H new ATOM 0 HA GLU A 24 6.747 2.821 -3.068 1.00 0.39 H new ATOM 0 HB2 GLU A 24 5.901 4.977 -1.087 1.00 0.54 H new ATOM 0 HB3 GLU A 24 7.251 5.116 -2.196 1.00 0.54 H new ATOM 0 HG2 GLU A 24 4.328 4.826 -2.961 1.00 1.05 H new ATOM 0 HG3 GLU A 24 5.281 6.293 -3.049 1.00 1.05 H new ATOM 385 N THR A 25 6.990 2.507 0.183 1.00 0.40 N ATOM 386 CA THR A 25 7.891 2.182 1.274 1.00 0.49 C ATOM 387 C THR A 25 8.212 0.692 1.334 1.00 0.46 C ATOM 388 O THR A 25 8.968 0.253 2.196 1.00 0.67 O ATOM 389 CB THR A 25 7.344 2.669 2.630 1.00 0.70 C ATOM 390 OG1 THR A 25 5.925 2.476 2.700 1.00 1.15 O ATOM 391 CG2 THR A 25 7.671 4.138 2.836 1.00 1.30 C ATOM 0 H THR A 25 6.006 2.554 0.446 1.00 0.40 H new ATOM 0 HA THR A 25 8.821 2.713 1.070 1.00 0.49 H new ATOM 0 HB THR A 25 7.819 2.084 3.418 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.472 3.197 2.214 1.00 1.15 H new ATOM 0 HG21 THR A 25 7.278 4.467 3.798 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.752 4.276 2.819 1.00 1.30 H new ATOM 0 HG23 THR A 25 7.218 4.727 2.039 1.00 1.30 H new ATOM 399 N HIS A 26 7.643 -0.093 0.423 1.00 0.43 N ATOM 400 CA HIS A 26 8.082 -1.475 0.258 1.00 0.55 C ATOM 401 C HIS A 26 9.349 -1.499 -0.584 1.00 0.73 C ATOM 402 O HIS A 26 10.166 -2.415 -0.492 1.00 0.98 O ATOM 403 CB HIS A 26 6.991 -2.346 -0.374 1.00 0.96 C ATOM 404 CG HIS A 26 6.006 -2.890 0.621 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.050 -4.174 1.136 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.930 -2.302 1.200 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.014 -4.310 1.980 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.324 -3.215 2.055 1.00 0.59 N ATOM 0 H HIS A 26 6.891 0.197 -0.202 1.00 0.43 H new ATOM 0 HA HIS A 26 8.290 -1.894 1.243 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.455 -1.759 -1.120 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.460 -3.177 -0.900 1.00 0.96 H new ATOM 0 HD1 HIS A 26 6.744 -4.888 0.915 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.598 -1.289 1.025 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.786 -5.214 2.525 1.00 0.57 H new ATOM 416 N ASP A 27 9.509 -0.469 -1.400 1.00 0.95 N ATOM 417 CA ASP A 27 10.737 -0.263 -2.149 1.00 1.42 C ATOM 418 C ASP A 27 11.683 0.585 -1.309 1.00 1.74 C ATOM 419 O ASP A 27 11.767 1.801 -1.474 1.00 2.40 O ATOM 420 CB ASP A 27 10.440 0.427 -3.483 1.00 2.12 C ATOM 421 CG ASP A 27 11.675 0.600 -4.348 1.00 2.56 C ATOM 422 OD1 ASP A 27 12.052 -0.360 -5.053 1.00 2.80 O ATOM 423 OD2 ASP A 27 12.265 1.699 -4.341 1.00 3.02 O ATOM 0 H ASP A 27 8.796 0.243 -1.561 1.00 0.95 H new ATOM 0 HA ASP A 27 11.201 -1.225 -2.366 1.00 1.42 H new ATOM 0 HB2 ASP A 27 9.699 -0.155 -4.030 1.00 2.12 H new ATOM 0 HB3 ASP A 27 9.998 1.405 -3.290 1.00 2.12 H new ATOM 428 N THR A 28 12.360 -0.059 -0.376 1.00 2.20 N ATOM 429 CA THR A 28 13.180 0.650 0.592 1.00 3.03 C ATOM 430 C THR A 28 14.653 0.592 0.219 1.00 3.69 C ATOM 431 O THR A 28 15.266 1.609 -0.106 1.00 4.41 O ATOM 432 CB THR A 28 13.003 0.051 2.001 1.00 3.81 C ATOM 433 OG1 THR A 28 11.617 -0.202 2.252 1.00 4.21 O ATOM 434 CG2 THR A 28 13.542 0.994 3.064 1.00 4.36 C ATOM 0 H THR A 28 12.359 -1.073 -0.267 1.00 2.20 H new ATOM 0 HA THR A 28 12.851 1.689 0.589 1.00 3.03 H new ATOM 0 HB THR A 28 13.563 -0.883 2.045 1.00 3.81 H new ATOM 0 HG1 THR A 28 11.079 0.527 1.879 1.00 4.21 H new ATOM 0 HG21 THR A 28 13.405 0.548 4.049 1.00 4.36 H new ATOM 0 HG22 THR A 28 14.603 1.170 2.890 1.00 4.36 H new ATOM 0 HG23 THR A 28 13.004 1.941 3.017 1.00 4.36 H new ATOM 442 N ASP A 29 15.214 -0.603 0.260 1.00 3.99 N ATOM 443 CA ASP A 29 16.646 -0.779 0.072 1.00 5.06 C ATOM 444 C ASP A 29 16.917 -1.444 -1.260 1.00 5.80 C ATOM 445 O ASP A 29 17.544 -0.869 -2.149 1.00 6.77 O ATOM 446 CB ASP A 29 17.229 -1.638 1.197 1.00 5.65 C ATOM 447 CG ASP A 29 16.755 -1.216 2.570 1.00 6.63 C ATOM 448 OD1 ASP A 29 17.110 -0.103 3.018 1.00 6.90 O ATOM 449 OD2 ASP A 29 16.028 -2.002 3.213 1.00 7.36 O ATOM 0 H ASP A 29 14.700 -1.469 0.422 1.00 3.99 H new ATOM 0 HA ASP A 29 17.119 0.203 0.090 1.00 5.06 H new ATOM 0 HB2 ASP A 29 16.957 -2.680 1.029 1.00 5.65 H new ATOM 0 HB3 ASP A 29 18.317 -1.583 1.162 1.00 5.65 H new ATOM 454 N LYS A 30 16.432 -2.662 -1.385 1.00 5.65 N ATOM 455 CA LYS A 30 16.591 -3.433 -2.599 1.00 6.65 C ATOM 456 C LYS A 30 15.509 -3.057 -3.604 1.00 6.77 C ATOM 457 O LYS A 30 15.846 -2.477 -4.653 1.00 7.10 O ATOM 458 CB LYS A 30 16.544 -4.934 -2.284 1.00 7.27 C ATOM 459 CG LYS A 30 15.423 -5.321 -1.328 1.00 7.84 C ATOM 460 CD LYS A 30 15.350 -6.824 -1.122 1.00 8.60 C ATOM 461 CE LYS A 30 14.269 -7.196 -0.117 1.00 9.13 C ATOM 462 NZ LYS A 30 14.039 -8.664 -0.059 1.00 9.31 N ATOM 0 H LYS A 30 15.917 -3.144 -0.648 1.00 5.65 H new ATOM 0 HA LYS A 30 17.562 -3.206 -3.038 1.00 6.65 H new ATOM 0 HB2 LYS A 30 16.424 -5.489 -3.215 1.00 7.27 H new ATOM 0 HB3 LYS A 30 17.498 -5.237 -1.853 1.00 7.27 H new ATOM 0 HG2 LYS A 30 15.579 -4.830 -0.368 1.00 7.84 H new ATOM 0 HG3 LYS A 30 14.471 -4.961 -1.719 1.00 7.84 H new ATOM 0 HD2 LYS A 30 15.147 -7.314 -2.074 1.00 8.60 H new ATOM 0 HD3 LYS A 30 16.315 -7.192 -0.773 1.00 8.60 H new ATOM 0 HE2 LYS A 30 14.554 -6.835 0.871 1.00 9.13 H new ATOM 0 HE3 LYS A 30 13.339 -6.694 -0.384 1.00 9.13 H new ATOM 0 HZ1 LYS A 30 13.295 -8.872 0.638 1.00 9.31 H new ATOM 0 HZ2 LYS A 30 13.742 -9.006 -0.995 1.00 9.31 H new ATOM 0 HZ3 LYS A 30 14.919 -9.142 0.221 1.00 9.31 H new TER 476 LYS A 30 HETATM 477 ZN ZN A 201 2.352 -3.376 2.192 1.00 0.47 ZN