USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 235 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 Set 1.1: A 30 LYS NZ :NH3+ -152:sc= -3.32! (180deg=-4.49!) USER MOD Set 1.2: A 31 THR OG1 : rot 1:sc= 1.55 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.147 K(o=-0.15,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -2.94! C(o=-2.9!,f=-3.1!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -117:sc= -0.283 (180deg=-0.353) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 140:sc= 0.244 USER MOD Single : A 26 SER OG : rot 180:sc= -0.118 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 5 12.242 -3.320 -0.099 1.00 0.00 N ATOM 68 CA ASP A 5 13.194 -2.890 0.949 1.00 0.00 C ATOM 69 C ASP A 5 14.518 -2.320 0.450 1.00 0.00 C ATOM 70 O ASP A 5 14.919 -2.555 -0.669 1.00 0.00 O ATOM 71 CB ASP A 5 13.495 -4.074 1.777 1.00 0.00 C ATOM 72 CG ASP A 5 14.326 -5.090 0.952 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.717 -5.751 0.126 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.519 -5.147 1.188 1.00 0.00 O ATOM 0 HA ASP A 5 12.709 -2.075 1.486 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.048 -3.776 2.668 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.569 -4.538 2.117 1.00 0.00 H new ATOM 79 N THR A 6 15.145 -1.597 1.328 1.00 0.00 N ATOM 80 CA THR A 6 16.472 -0.966 1.045 1.00 0.00 C ATOM 81 C THR A 6 17.476 -2.073 1.501 1.00 0.00 C ATOM 82 O THR A 6 18.529 -2.314 0.942 1.00 0.00 O ATOM 83 CB THR A 6 16.535 0.341 1.891 1.00 0.00 C ATOM 84 OG1 THR A 6 17.823 0.877 1.652 1.00 0.00 O ATOM 85 CG2 THR A 6 16.590 0.086 3.396 1.00 0.00 C ATOM 0 H THR A 6 14.785 -1.407 2.263 1.00 0.00 H new ATOM 0 HA THR A 6 16.677 -0.673 0.015 1.00 0.00 H new ATOM 0 HB THR A 6 15.665 0.943 1.628 1.00 0.00 H new ATOM 0 HG1 THR A 6 17.930 1.710 2.158 1.00 0.00 H new ATOM 0 HG21 THR A 6 16.632 1.038 3.925 1.00 0.00 H new ATOM 0 HG22 THR A 6 15.700 -0.462 3.705 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.477 -0.501 3.633 1.00 0.00 H new ATOM 93 N ILE A 7 17.031 -2.707 2.554 1.00 0.00 N ATOM 94 CA ILE A 7 17.702 -3.826 3.271 1.00 0.00 C ATOM 95 C ILE A 7 16.485 -4.575 3.809 1.00 0.00 C ATOM 96 O ILE A 7 15.523 -3.898 4.121 1.00 0.00 O ATOM 97 CB ILE A 7 18.571 -3.302 4.427 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.752 -2.478 5.422 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.689 -2.411 3.862 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.087 -3.329 6.529 1.00 0.00 C ATOM 0 H ILE A 7 16.138 -2.462 2.981 1.00 0.00 H new ATOM 0 HA ILE A 7 18.377 -4.421 2.656 1.00 0.00 H new ATOM 0 HB ILE A 7 18.985 -4.166 4.947 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.400 -1.735 5.886 1.00 0.00 H new ATOM 0 HG13 ILE A 7 16.979 -1.933 4.880 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.306 -2.039 4.680 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.306 -2.992 3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.248 -1.569 3.328 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.523 -2.679 7.198 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.413 -4.055 6.074 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.856 -3.854 7.096 1.00 0.00 H new ATOM 112 N PRO A 8 16.469 -5.877 3.918 1.00 0.00 N ATOM 113 CA PRO A 8 15.329 -6.586 4.520 1.00 0.00 C ATOM 114 C PRO A 8 15.883 -6.977 5.884 1.00 0.00 C ATOM 115 O PRO A 8 16.534 -6.250 6.607 1.00 0.00 O ATOM 116 CB PRO A 8 15.146 -7.696 3.503 1.00 0.00 C ATOM 117 CG PRO A 8 16.620 -8.168 3.249 1.00 0.00 C ATOM 118 CD PRO A 8 17.488 -6.876 3.489 1.00 0.00 C ATOM 0 HA PRO A 8 14.366 -6.106 4.694 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.522 -8.502 3.890 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.672 -7.336 2.590 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.904 -8.970 3.930 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.747 -8.550 2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.248 -7.034 4.254 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.008 -6.562 2.584 1.00 0.00 H new ATOM 126 N LYS A 9 15.575 -8.207 6.106 1.00 0.00 N ATOM 127 CA LYS A 9 15.920 -9.016 7.295 1.00 0.00 C ATOM 128 C LYS A 9 17.338 -8.653 7.774 1.00 0.00 C ATOM 129 O LYS A 9 17.649 -8.713 8.946 1.00 0.00 O ATOM 130 CB LYS A 9 15.854 -10.434 6.821 1.00 0.00 C ATOM 131 CG LYS A 9 15.803 -11.471 7.973 1.00 0.00 C ATOM 132 CD LYS A 9 14.337 -11.922 8.266 1.00 0.00 C ATOM 133 CE LYS A 9 13.526 -10.803 8.963 1.00 0.00 C ATOM 134 NZ LYS A 9 12.125 -11.248 9.223 1.00 0.00 N ATOM 0 H LYS A 9 15.034 -8.744 5.428 1.00 0.00 H new ATOM 0 HA LYS A 9 15.250 -8.844 8.138 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.972 -10.558 6.192 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.723 -10.640 6.196 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.407 -12.339 7.710 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.240 -11.039 8.873 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.847 -12.200 7.332 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.348 -12.811 8.897 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.006 -10.531 9.903 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.519 -9.910 8.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.599 -10.483 9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.663 -11.485 8.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.136 -12.087 9.838 1.00 0.00 H new ATOM 148 N SER A 10 18.144 -8.283 6.811 1.00 0.00 N ATOM 149 CA SER A 10 19.559 -7.915 7.136 1.00 0.00 C ATOM 150 C SER A 10 19.662 -6.948 8.301 1.00 0.00 C ATOM 151 O SER A 10 20.596 -7.050 9.075 1.00 0.00 O ATOM 152 CB SER A 10 20.236 -7.281 5.906 1.00 0.00 C ATOM 153 OG SER A 10 21.592 -7.059 6.289 1.00 0.00 O ATOM 0 H SER A 10 17.890 -8.220 5.825 1.00 0.00 H new ATOM 0 HA SER A 10 20.062 -8.839 7.421 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.176 -7.941 5.041 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.749 -6.346 5.628 1.00 0.00 H new ATOM 0 HG SER A 10 22.081 -6.655 5.542 1.00 0.00 H new ATOM 159 N ARG A 11 18.738 -6.041 8.390 1.00 0.00 N ATOM 160 CA ARG A 11 18.781 -5.078 9.509 1.00 0.00 C ATOM 161 C ARG A 11 17.345 -5.056 10.003 1.00 0.00 C ATOM 162 O ARG A 11 16.840 -4.063 10.478 1.00 0.00 O ATOM 163 CB ARG A 11 19.216 -3.709 8.990 1.00 0.00 C ATOM 164 CG ARG A 11 20.338 -3.815 7.936 1.00 0.00 C ATOM 165 CD ARG A 11 20.690 -2.399 7.475 1.00 0.00 C ATOM 166 NE ARG A 11 21.305 -1.654 8.630 1.00 0.00 N ATOM 167 CZ ARG A 11 22.163 -0.699 8.413 1.00 0.00 C ATOM 168 NH1 ARG A 11 23.094 -0.909 7.536 1.00 0.00 N ATOM 169 NH2 ARG A 11 22.051 0.407 9.078 1.00 0.00 N ATOM 0 H ARG A 11 17.961 -5.927 7.740 1.00 0.00 H new ATOM 0 HA ARG A 11 19.485 -5.342 10.298 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.358 -3.198 8.554 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.560 -3.098 9.825 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.214 -4.306 8.360 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.011 -4.420 7.091 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.385 -2.437 6.636 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.796 -1.882 7.125 1.00 0.00 H new ATOM 0 HE ARG A 11 21.048 -1.899 9.586 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.137 -1.800 7.042 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.783 -0.183 7.340 1.00 0.00 H new ATOM 0 HH21 ARG A 11 21.300 0.519 9.759 1.00 0.00 H new ATOM 0 HH22 ARG A 11 22.714 1.166 8.921 1.00 0.00 H new ATOM 183 N CYS A 12 16.714 -6.187 9.864 1.00 0.00 N ATOM 184 CA CYS A 12 15.316 -6.321 10.301 1.00 0.00 C ATOM 185 C CYS A 12 15.025 -7.598 11.034 1.00 0.00 C ATOM 186 O CYS A 12 15.084 -8.685 10.495 1.00 0.00 O ATOM 187 CB CYS A 12 14.392 -6.258 9.141 1.00 0.00 C ATOM 188 SG CYS A 12 13.582 -4.648 8.936 1.00 0.00 S ATOM 0 H CYS A 12 17.121 -7.030 9.460 1.00 0.00 H new ATOM 0 HA CYS A 12 15.160 -5.488 10.986 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.947 -6.493 8.233 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.628 -7.027 9.255 1.00 0.00 H new ATOM 193 N THR A 13 14.723 -7.392 12.268 1.00 0.00 N ATOM 194 CA THR A 13 14.386 -8.469 13.216 1.00 0.00 C ATOM 195 C THR A 13 13.356 -7.733 14.039 1.00 0.00 C ATOM 196 O THR A 13 13.457 -6.528 14.121 1.00 0.00 O ATOM 197 CB THR A 13 15.690 -8.823 13.934 1.00 0.00 C ATOM 198 OG1 THR A 13 16.121 -7.591 14.510 1.00 0.00 O ATOM 199 CG2 THR A 13 16.735 -9.132 12.824 1.00 0.00 C ATOM 0 H THR A 13 14.694 -6.461 12.684 1.00 0.00 H new ATOM 0 HA THR A 13 14.000 -9.423 12.857 1.00 0.00 H new ATOM 0 HB THR A 13 15.579 -9.641 14.645 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.960 -7.733 14.996 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.688 -9.392 13.284 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.385 -9.967 12.217 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.865 -8.254 12.192 1.00 0.00 H new ATOM 207 N ALA A 14 12.409 -8.410 14.622 1.00 0.00 N ATOM 208 CA ALA A 14 11.347 -7.737 15.445 1.00 0.00 C ATOM 209 C ALA A 14 11.856 -6.533 16.233 1.00 0.00 C ATOM 210 O ALA A 14 11.131 -5.598 16.502 1.00 0.00 O ATOM 211 CB ALA A 14 10.753 -8.776 16.408 1.00 0.00 C ATOM 0 H ALA A 14 12.318 -9.424 14.566 1.00 0.00 H new ATOM 0 HA ALA A 14 10.594 -7.350 14.759 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.979 -8.308 17.016 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.319 -9.596 15.836 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.539 -9.162 17.056 1.00 0.00 H new ATOM 217 N PHE A 15 13.107 -6.587 16.571 1.00 0.00 N ATOM 218 CA PHE A 15 13.704 -5.466 17.342 1.00 0.00 C ATOM 219 C PHE A 15 13.853 -4.270 16.387 1.00 0.00 C ATOM 220 O PHE A 15 13.389 -3.186 16.677 1.00 0.00 O ATOM 221 CB PHE A 15 15.078 -5.925 17.892 1.00 0.00 C ATOM 222 CG PHE A 15 15.660 -4.844 18.816 1.00 0.00 C ATOM 223 CD1 PHE A 15 16.366 -3.774 18.296 1.00 0.00 C ATOM 224 CD2 PHE A 15 15.482 -4.926 20.184 1.00 0.00 C ATOM 225 CE1 PHE A 15 16.883 -2.804 19.130 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.998 -3.957 21.019 1.00 0.00 C ATOM 227 CZ PHE A 15 16.699 -2.895 20.493 1.00 0.00 C ATOM 0 H PHE A 15 13.742 -7.354 16.349 1.00 0.00 H new ATOM 0 HA PHE A 15 13.079 -5.173 18.185 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.966 -6.861 18.439 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.764 -6.118 17.067 1.00 0.00 H new ATOM 0 HD1 PHE A 15 16.514 -3.697 17.229 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.934 -5.757 20.603 1.00 0.00 H new ATOM 0 HE1 PHE A 15 17.433 -1.972 18.714 1.00 0.00 H new ATOM 0 HE2 PHE A 15 15.852 -4.031 22.087 1.00 0.00 H new ATOM 0 HZ PHE A 15 17.103 -2.136 21.146 1.00 0.00 H new ATOM 237 N GLN A 16 14.475 -4.493 15.260 1.00 0.00 N ATOM 238 CA GLN A 16 14.654 -3.352 14.301 1.00 0.00 C ATOM 239 C GLN A 16 13.348 -3.078 13.541 1.00 0.00 C ATOM 240 O GLN A 16 13.098 -1.967 13.118 1.00 0.00 O ATOM 241 CB GLN A 16 15.801 -3.691 13.302 1.00 0.00 C ATOM 242 CG GLN A 16 17.079 -4.114 14.078 1.00 0.00 C ATOM 243 CD GLN A 16 18.317 -4.174 13.155 1.00 0.00 C ATOM 244 OE1 GLN A 16 18.585 -3.286 12.374 1.00 0.00 O ATOM 245 NE2 GLN A 16 19.119 -5.198 13.205 1.00 0.00 N ATOM 0 H GLN A 16 14.860 -5.390 14.962 1.00 0.00 H new ATOM 0 HA GLN A 16 14.917 -2.454 14.860 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.488 -4.495 12.636 1.00 0.00 H new ATOM 0 HB3 GLN A 16 16.016 -2.825 12.676 1.00 0.00 H new ATOM 0 HG2 GLN A 16 17.263 -3.408 14.888 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.920 -5.090 14.536 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.927 -5.965 13.849 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.939 -5.233 12.600 1.00 0.00 H new ATOM 254 N CYS A 17 12.549 -4.100 13.406 1.00 0.00 N ATOM 255 CA CYS A 17 11.241 -4.000 12.690 1.00 0.00 C ATOM 256 C CYS A 17 10.148 -3.401 13.586 1.00 0.00 C ATOM 257 O CYS A 17 9.300 -2.687 13.090 1.00 0.00 O ATOM 258 CB CYS A 17 10.809 -5.418 12.222 1.00 0.00 C ATOM 259 SG CYS A 17 11.949 -6.345 11.161 1.00 0.00 S ATOM 0 H CYS A 17 12.753 -5.029 13.773 1.00 0.00 H new ATOM 0 HA CYS A 17 11.370 -3.338 11.834 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.616 -6.019 13.111 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.862 -5.321 11.691 1.00 0.00 H new ATOM 264 N LYS A 18 10.162 -3.688 14.864 1.00 0.00 N ATOM 265 CA LYS A 18 9.091 -3.109 15.744 1.00 0.00 C ATOM 266 C LYS A 18 9.582 -1.837 16.450 1.00 0.00 C ATOM 267 O LYS A 18 8.825 -0.908 16.631 1.00 0.00 O ATOM 268 CB LYS A 18 8.670 -4.188 16.796 1.00 0.00 C ATOM 269 CG LYS A 18 7.180 -4.053 17.273 1.00 0.00 C ATOM 270 CD LYS A 18 6.899 -2.725 18.014 1.00 0.00 C ATOM 271 CE LYS A 18 5.454 -2.707 18.542 1.00 0.00 C ATOM 272 NZ LYS A 18 5.189 -1.386 19.190 1.00 0.00 N ATOM 0 H LYS A 18 10.848 -4.282 15.330 1.00 0.00 H new ATOM 0 HA LYS A 18 8.234 -2.832 15.131 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.817 -5.179 16.366 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.328 -4.115 17.662 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.520 -4.127 16.409 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.938 -4.888 17.931 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.598 -2.607 18.842 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.058 -1.883 17.340 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.752 -2.873 17.724 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.305 -3.515 19.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.214 -1.365 19.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.852 -1.247 19.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.317 -0.625 18.492 1.00 0.00 H new ATOM 286 N HIS A 19 10.827 -1.791 16.849 1.00 0.00 N ATOM 287 CA HIS A 19 11.316 -0.570 17.541 1.00 0.00 C ATOM 288 C HIS A 19 11.675 0.593 16.622 1.00 0.00 C ATOM 289 O HIS A 19 11.461 1.724 17.011 1.00 0.00 O ATOM 290 CB HIS A 19 12.523 -0.972 18.367 1.00 0.00 C ATOM 291 CG HIS A 19 12.225 -2.131 19.232 1.00 0.00 C ATOM 292 ND1 HIS A 19 11.083 -2.682 19.267 1.00 0.00 N ATOM 293 CD2 HIS A 19 13.012 -2.836 20.111 1.00 0.00 C ATOM 294 CE1 HIS A 19 11.136 -3.651 20.091 1.00 0.00 C ATOM 295 NE2 HIS A 19 12.309 -3.804 20.653 1.00 0.00 N ATOM 0 H HIS A 19 11.514 -2.535 16.727 1.00 0.00 H new ATOM 0 HA HIS A 19 10.497 -0.192 18.152 1.00 0.00 H new ATOM 0 HB2 HIS A 19 13.354 -1.215 17.705 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.841 -0.130 18.982 1.00 0.00 H new ATOM 0 HD2 HIS A 19 14.050 -2.626 20.324 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.291 -4.288 20.307 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.603 -4.500 21.339 1.00 0.00 H new ATOM 303 N SER A 20 12.199 0.346 15.451 1.00 0.00 N ATOM 304 CA SER A 20 12.552 1.479 14.556 1.00 0.00 C ATOM 305 C SER A 20 11.533 1.621 13.430 1.00 0.00 C ATOM 306 O SER A 20 11.675 1.020 12.386 1.00 0.00 O ATOM 307 CB SER A 20 13.947 1.181 14.052 1.00 0.00 C ATOM 308 OG SER A 20 14.717 1.264 15.246 1.00 0.00 O ATOM 0 H SER A 20 12.395 -0.584 15.080 1.00 0.00 H new ATOM 0 HA SER A 20 12.534 2.437 15.075 1.00 0.00 H new ATOM 0 HB2 SER A 20 14.013 0.195 13.592 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.274 1.904 13.305 1.00 0.00 H new ATOM 0 HG SER A 20 15.658 1.084 15.041 1.00 0.00 H new ATOM 314 N MET A 21 10.523 2.416 13.655 1.00 0.00 N ATOM 315 CA MET A 21 9.456 2.640 12.636 1.00 0.00 C ATOM 316 C MET A 21 10.026 2.776 11.234 1.00 0.00 C ATOM 317 O MET A 21 9.639 2.043 10.354 1.00 0.00 O ATOM 318 CB MET A 21 8.679 3.916 13.035 1.00 0.00 C ATOM 319 CG MET A 21 7.799 3.634 14.270 1.00 0.00 C ATOM 320 SD MET A 21 8.562 2.827 15.701 1.00 0.00 S ATOM 321 CE MET A 21 9.500 4.223 16.367 1.00 0.00 C ATOM 0 H MET A 21 10.389 2.933 14.524 1.00 0.00 H new ATOM 0 HA MET A 21 8.792 1.776 12.615 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.378 4.724 13.253 1.00 0.00 H new ATOM 0 HB3 MET A 21 8.057 4.248 12.203 1.00 0.00 H new ATOM 0 HG2 MET A 21 7.384 4.584 14.606 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.961 3.016 13.947 1.00 0.00 H new ATOM 0 HE1 MET A 21 10.566 3.996 16.330 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.297 5.114 15.773 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.203 4.401 17.401 1.00 0.00 H new ATOM 331 N LYS A 22 10.934 3.691 11.045 1.00 0.00 N ATOM 332 CA LYS A 22 11.508 3.848 9.671 1.00 0.00 C ATOM 333 C LYS A 22 12.071 2.552 9.100 1.00 0.00 C ATOM 334 O LYS A 22 12.086 2.340 7.901 1.00 0.00 O ATOM 335 CB LYS A 22 12.600 4.942 9.721 1.00 0.00 C ATOM 336 CG LYS A 22 13.590 4.690 10.886 1.00 0.00 C ATOM 337 CD LYS A 22 14.578 5.858 10.981 1.00 0.00 C ATOM 338 CE LYS A 22 15.551 5.851 9.782 1.00 0.00 C ATOM 339 NZ LYS A 22 16.588 6.916 9.960 1.00 0.00 N ATOM 0 H LYS A 22 11.299 4.323 11.757 1.00 0.00 H new ATOM 0 HA LYS A 22 10.700 4.137 8.999 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.143 4.961 8.776 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.134 5.920 9.841 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.045 4.584 11.824 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.129 3.757 10.724 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.032 6.801 11.007 1.00 0.00 H new ATOM 0 HD3 LYS A 22 15.140 5.790 11.912 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.030 4.876 9.697 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.001 6.018 8.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.239 6.905 9.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.125 7.845 10.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 17.121 6.738 10.835 1.00 0.00 H new ATOM 353 N TYR A 23 12.517 1.706 9.977 1.00 0.00 N ATOM 354 CA TYR A 23 13.070 0.425 9.470 1.00 0.00 C ATOM 355 C TYR A 23 11.953 -0.451 8.931 1.00 0.00 C ATOM 356 O TYR A 23 12.130 -1.178 7.972 1.00 0.00 O ATOM 357 CB TYR A 23 13.827 -0.281 10.612 1.00 0.00 C ATOM 358 CG TYR A 23 15.340 -0.071 10.413 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.949 1.135 10.105 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.129 -1.188 10.526 1.00 0.00 C ATOM 361 CE1 TYR A 23 17.325 1.187 9.913 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.490 -1.133 10.336 1.00 0.00 C ATOM 363 CZ TYR A 23 18.110 0.050 10.024 1.00 0.00 C ATOM 364 OH TYR A 23 19.477 0.100 9.811 1.00 0.00 O ATOM 0 H TYR A 23 12.525 1.836 10.989 1.00 0.00 H new ATOM 0 HA TYR A 23 13.764 0.618 8.652 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.514 0.120 11.576 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.592 -1.345 10.619 1.00 0.00 H new ATOM 0 HD1 TYR A 23 15.356 2.033 10.014 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.670 -2.134 10.770 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.791 2.131 9.673 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.078 -2.033 10.434 1.00 0.00 H new ATOM 0 HH TYR A 23 19.932 -0.466 10.469 1.00 0.00 H new ATOM 374 N ARG A 24 10.806 -0.365 9.534 1.00 0.00 N ATOM 375 CA ARG A 24 9.671 -1.207 9.049 1.00 0.00 C ATOM 376 C ARG A 24 8.850 -0.420 7.976 1.00 0.00 C ATOM 377 O ARG A 24 8.555 -0.902 6.905 1.00 0.00 O ATOM 378 CB ARG A 24 8.885 -1.537 10.354 1.00 0.00 C ATOM 379 CG ARG A 24 8.077 -2.836 10.285 1.00 0.00 C ATOM 380 CD ARG A 24 6.633 -2.542 9.849 1.00 0.00 C ATOM 381 NE ARG A 24 5.892 -1.971 11.007 1.00 0.00 N ATOM 382 CZ ARG A 24 5.582 -2.744 12.005 1.00 0.00 C ATOM 383 NH1 ARG A 24 4.451 -3.375 11.930 1.00 0.00 N ATOM 384 NH2 ARG A 24 6.410 -2.846 13.005 1.00 0.00 N ATOM 0 H ARG A 24 10.601 0.240 10.329 1.00 0.00 H new ATOM 0 HA ARG A 24 9.961 -2.125 8.538 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.590 -1.604 11.183 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.208 -0.712 10.576 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.543 -3.526 9.582 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.078 -3.325 11.259 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.626 -1.842 9.013 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.149 -3.456 9.504 1.00 0.00 H new ATOM 0 HE ARG A 24 5.631 -0.985 11.017 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.852 -3.252 11.114 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.161 -3.994 12.687 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.286 -2.324 12.997 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.182 -3.448 13.796 1.00 0.00 H new ATOM 398 N LEU A 25 8.531 0.810 8.249 1.00 0.00 N ATOM 399 CA LEU A 25 7.731 1.665 7.334 1.00 0.00 C ATOM 400 C LEU A 25 8.496 2.247 6.153 1.00 0.00 C ATOM 401 O LEU A 25 7.949 2.979 5.344 1.00 0.00 O ATOM 402 CB LEU A 25 7.184 2.745 8.225 1.00 0.00 C ATOM 403 CG LEU A 25 6.086 2.194 9.174 1.00 0.00 C ATOM 404 CD1 LEU A 25 5.923 3.175 10.347 1.00 0.00 C ATOM 405 CD2 LEU A 25 4.737 2.116 8.422 1.00 0.00 C ATOM 0 H LEU A 25 8.806 1.279 9.112 1.00 0.00 H new ATOM 0 HA LEU A 25 6.962 1.068 6.842 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.993 3.177 8.814 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.770 3.548 7.615 1.00 0.00 H new ATOM 0 HG LEU A 25 6.371 1.203 9.526 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.155 2.805 11.026 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.869 3.263 10.882 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.630 4.153 9.965 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.969 1.729 9.092 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.453 3.111 8.081 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.837 1.453 7.563 1.00 0.00 H new ATOM 417 N SER A 26 9.747 1.914 6.088 1.00 0.00 N ATOM 418 CA SER A 26 10.587 2.423 4.973 1.00 0.00 C ATOM 419 C SER A 26 11.714 1.479 4.591 1.00 0.00 C ATOM 420 O SER A 26 11.885 1.224 3.416 1.00 0.00 O ATOM 421 CB SER A 26 11.197 3.788 5.350 1.00 0.00 C ATOM 422 OG SER A 26 10.102 4.690 5.459 1.00 0.00 O ATOM 0 H SER A 26 10.227 1.312 6.757 1.00 0.00 H new ATOM 0 HA SER A 26 9.924 2.514 4.112 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.745 3.724 6.290 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.904 4.123 4.591 1.00 0.00 H new ATOM 0 HG SER A 26 10.434 5.580 5.700 1.00 0.00 H new ATOM 428 N PHE A 27 12.468 0.962 5.522 1.00 0.00 N ATOM 429 CA PHE A 27 13.566 0.045 5.069 1.00 0.00 C ATOM 430 C PHE A 27 13.110 -1.333 4.614 1.00 0.00 C ATOM 431 O PHE A 27 13.505 -1.759 3.549 1.00 0.00 O ATOM 432 CB PHE A 27 14.625 -0.240 6.165 1.00 0.00 C ATOM 433 CG PHE A 27 15.493 0.992 6.529 1.00 0.00 C ATOM 434 CD1 PHE A 27 14.964 2.258 6.709 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.860 0.835 6.681 1.00 0.00 C ATOM 436 CE1 PHE A 27 15.771 3.331 7.031 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.671 1.905 7.001 1.00 0.00 C ATOM 438 CZ PHE A 27 17.128 3.158 7.177 1.00 0.00 C ATOM 0 H PHE A 27 12.386 1.119 6.526 1.00 0.00 H new ATOM 0 HA PHE A 27 13.977 0.609 4.232 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.119 -0.595 7.063 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.277 -1.046 5.827 1.00 0.00 H new ATOM 0 HD1 PHE A 27 13.901 2.409 6.596 1.00 0.00 H new ATOM 0 HD2 PHE A 27 17.300 -0.142 6.547 1.00 0.00 H new ATOM 0 HE1 PHE A 27 15.335 4.310 7.169 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.735 1.759 7.114 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.761 3.997 7.427 1.00 0.00 H new ATOM 448 N CYS A 28 12.309 -1.984 5.411 1.00 0.00 N ATOM 449 CA CYS A 28 11.791 -3.338 5.117 1.00 0.00 C ATOM 450 C CYS A 28 10.374 -3.477 4.631 1.00 0.00 C ATOM 451 O CYS A 28 9.745 -4.487 4.904 1.00 0.00 O ATOM 452 CB CYS A 28 11.974 -4.101 6.377 1.00 0.00 C ATOM 453 SG CYS A 28 13.680 -4.170 6.980 1.00 0.00 S ATOM 0 H CYS A 28 11.980 -1.605 6.299 1.00 0.00 H new ATOM 0 HA CYS A 28 12.348 -3.705 4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.348 -3.655 7.150 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.616 -5.119 6.224 1.00 0.00 H new ATOM 458 N ARG A 29 9.892 -2.501 3.922 1.00 0.00 N ATOM 459 CA ARG A 29 8.489 -2.540 3.373 1.00 0.00 C ATOM 460 C ARG A 29 8.331 -3.798 2.478 1.00 0.00 C ATOM 461 O ARG A 29 7.317 -3.965 1.837 1.00 0.00 O ATOM 462 CB ARG A 29 8.228 -1.295 2.497 1.00 0.00 C ATOM 463 CG ARG A 29 9.172 -0.101 2.808 1.00 0.00 C ATOM 464 CD ARG A 29 8.878 1.016 1.817 1.00 0.00 C ATOM 465 NE ARG A 29 7.457 1.411 1.996 1.00 0.00 N ATOM 466 CZ ARG A 29 7.095 2.610 1.684 1.00 0.00 C ATOM 467 NH1 ARG A 29 6.829 2.863 0.437 1.00 0.00 N ATOM 468 NH2 ARG A 29 7.030 3.468 2.651 1.00 0.00 N ATOM 0 H ARG A 29 10.413 -1.655 3.689 1.00 0.00 H new ATOM 0 HA ARG A 29 7.785 -2.563 4.205 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.339 -1.570 1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.195 -0.975 2.635 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.018 0.248 3.829 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.214 -0.412 2.731 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.537 1.866 1.992 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.056 0.679 0.796 1.00 0.00 H new ATOM 0 HE ARG A 29 6.777 0.744 2.360 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.909 2.124 -0.262 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.540 3.800 0.157 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.259 3.182 3.603 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.749 4.430 2.461 1.00 0.00 H new ATOM 482 N LYS A 30 9.323 -4.650 2.435 1.00 0.00 N ATOM 483 CA LYS A 30 9.234 -5.871 1.613 1.00 0.00 C ATOM 484 C LYS A 30 8.415 -6.833 2.444 1.00 0.00 C ATOM 485 O LYS A 30 7.733 -7.653 1.868 1.00 0.00 O ATOM 486 CB LYS A 30 10.669 -6.394 1.322 1.00 0.00 C ATOM 487 CG LYS A 30 11.597 -6.526 2.558 1.00 0.00 C ATOM 488 CD LYS A 30 11.402 -7.777 3.435 1.00 0.00 C ATOM 489 CE LYS A 30 11.491 -9.115 2.649 1.00 0.00 C ATOM 490 NZ LYS A 30 10.218 -9.410 1.918 1.00 0.00 N ATOM 0 H LYS A 30 10.199 -4.541 2.946 1.00 0.00 H new ATOM 0 HA LYS A 30 8.767 -5.718 0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.591 -7.370 0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.142 -5.724 0.604 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.630 -6.510 2.212 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.457 -5.645 3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.156 -7.778 4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.430 -7.718 3.924 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.316 -9.066 1.939 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.712 -9.929 3.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.108 -10.439 1.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.413 -9.029 2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.247 -8.967 0.977 1.00 0.00 H new ATOM 504 N THR A 31 8.488 -6.724 3.757 1.00 0.00 N ATOM 505 CA THR A 31 7.661 -7.675 4.567 1.00 0.00 C ATOM 506 C THR A 31 7.658 -7.318 6.014 1.00 0.00 C ATOM 507 O THR A 31 6.605 -7.106 6.586 1.00 0.00 O ATOM 508 CB THR A 31 8.143 -9.175 4.433 1.00 0.00 C ATOM 509 OG1 THR A 31 7.704 -9.745 3.204 1.00 0.00 O ATOM 510 CG2 THR A 31 7.506 -10.135 5.459 1.00 0.00 C ATOM 0 H THR A 31 9.054 -6.054 4.277 1.00 0.00 H new ATOM 0 HA THR A 31 6.654 -7.587 4.160 1.00 0.00 H new ATOM 0 HB THR A 31 9.224 -9.097 4.552 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.203 -9.075 2.693 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.888 -11.143 5.300 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.756 -9.807 6.468 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.423 -10.134 5.335 1.00 0.00 H new ATOM 518 N CYS A 32 8.828 -7.236 6.593 1.00 0.00 N ATOM 519 CA CYS A 32 8.854 -6.884 8.055 1.00 0.00 C ATOM 520 C CYS A 32 8.106 -5.573 8.171 1.00 0.00 C ATOM 521 O CYS A 32 7.327 -5.321 9.065 1.00 0.00 O ATOM 522 CB CYS A 32 10.299 -6.641 8.574 1.00 0.00 C ATOM 523 SG CYS A 32 10.841 -7.596 10.018 1.00 0.00 S ATOM 0 H CYS A 32 9.732 -7.389 6.146 1.00 0.00 H new ATOM 0 HA CYS A 32 8.422 -7.699 8.636 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.989 -6.847 7.756 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.397 -5.582 8.815 1.00 0.00 H new ATOM 528 N GLY A 33 8.433 -4.826 7.157 1.00 0.00 N ATOM 529 CA GLY A 33 7.933 -3.463 6.926 1.00 0.00 C ATOM 530 C GLY A 33 6.466 -3.193 6.753 1.00 0.00 C ATOM 531 O GLY A 33 6.079 -2.066 6.988 1.00 0.00 O ATOM 0 H GLY A 33 9.077 -5.142 6.431 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.273 -2.853 7.763 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.434 -3.087 6.034 1.00 0.00 H new