USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 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 Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -156:sc= -0.144 (180deg=-0.864) 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= -0.711 K(o=-0.71,f=-3.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -2.75! C(o=-2.7!,f=-4.7!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 174:sc= 0 (180deg=-0.013) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.212 USER MOD Single : A 30 LYS NZ :NH3+ -124:sc= -0.409 (180deg=-2.58!) USER MOD Single : A 31 THR OG1 : rot -19:sc= 0.375 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 5 12.187 -3.300 0.007 1.00 0.00 N ATOM 68 CA ASP A 5 13.153 -2.937 1.047 1.00 0.00 C ATOM 69 C ASP A 5 14.518 -2.582 0.496 1.00 0.00 C ATOM 70 O ASP A 5 14.903 -3.140 -0.510 1.00 0.00 O ATOM 71 CB ASP A 5 13.272 -4.108 1.901 1.00 0.00 C ATOM 72 CG ASP A 5 13.978 -5.242 1.111 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.333 -5.817 0.249 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.135 -5.466 1.413 1.00 0.00 O ATOM 0 HA ASP A 5 12.802 -2.050 1.574 1.00 0.00 H new ATOM 0 HB2 ASP A 5 13.841 -3.863 2.798 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.286 -4.436 2.229 1.00 0.00 H new ATOM 79 N THR A 6 15.215 -1.692 1.139 1.00 0.00 N ATOM 80 CA THR A 6 16.582 -1.346 0.621 1.00 0.00 C ATOM 81 C THR A 6 17.531 -2.344 1.329 1.00 0.00 C ATOM 82 O THR A 6 18.647 -2.560 0.895 1.00 0.00 O ATOM 83 CB THR A 6 16.957 0.117 0.989 1.00 0.00 C ATOM 84 OG1 THR A 6 18.349 0.253 0.709 1.00 0.00 O ATOM 85 CG2 THR A 6 16.847 0.412 2.489 1.00 0.00 C ATOM 0 H THR A 6 14.916 -1.196 1.979 1.00 0.00 H new ATOM 0 HA THR A 6 16.640 -1.415 -0.465 1.00 0.00 H new ATOM 0 HB THR A 6 16.287 0.777 0.438 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.638 1.164 0.924 1.00 0.00 H new ATOM 0 HG21 THR A 6 17.123 1.450 2.677 1.00 0.00 H new ATOM 0 HG22 THR A 6 15.822 0.243 2.819 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.518 -0.247 3.040 1.00 0.00 H new ATOM 93 N ILE A 7 17.025 -2.892 2.405 1.00 0.00 N ATOM 94 CA ILE A 7 17.718 -3.892 3.268 1.00 0.00 C ATOM 95 C ILE A 7 16.523 -4.682 3.805 1.00 0.00 C ATOM 96 O ILE A 7 15.496 -4.068 4.010 1.00 0.00 O ATOM 97 CB ILE A 7 18.499 -3.211 4.425 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.593 -2.375 5.325 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.631 -2.324 3.842 1.00 0.00 C ATOM 100 CD1 ILE A 7 16.912 -3.224 6.449 1.00 0.00 C ATOM 0 H ILE A 7 16.089 -2.665 2.740 1.00 0.00 H new ATOM 0 HA ILE A 7 18.466 -4.489 2.747 1.00 0.00 H new ATOM 0 HB ILE A 7 18.925 -4.002 5.042 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.178 -1.577 5.782 1.00 0.00 H new ATOM 0 HG13 ILE A 7 16.823 -1.899 4.718 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.176 -1.848 4.657 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.315 -2.942 3.260 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.198 -1.558 3.199 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.279 -2.579 7.059 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.303 -4.006 5.996 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.679 -3.679 7.076 1.00 0.00 H new ATOM 112 N PRO A 8 16.598 -5.968 4.023 1.00 0.00 N ATOM 113 CA PRO A 8 15.500 -6.737 4.632 1.00 0.00 C ATOM 114 C PRO A 8 16.039 -7.060 6.015 1.00 0.00 C ATOM 115 O PRO A 8 16.671 -6.285 6.706 1.00 0.00 O ATOM 116 CB PRO A 8 15.412 -7.887 3.658 1.00 0.00 C ATOM 117 CG PRO A 8 16.916 -8.238 3.409 1.00 0.00 C ATOM 118 CD PRO A 8 17.700 -6.915 3.720 1.00 0.00 C ATOM 0 HA PRO A 8 14.508 -6.307 4.773 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.862 -8.731 4.075 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.905 -7.600 2.737 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.243 -9.052 4.056 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.081 -8.562 2.381 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.381 -7.033 4.563 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.299 -6.586 2.871 1.00 0.00 H new ATOM 126 N LYS A 9 15.745 -8.282 6.300 1.00 0.00 N ATOM 127 CA LYS A 9 16.092 -9.019 7.534 1.00 0.00 C ATOM 128 C LYS A 9 17.485 -8.596 8.038 1.00 0.00 C ATOM 129 O LYS A 9 17.785 -8.561 9.214 1.00 0.00 O ATOM 130 CB LYS A 9 16.078 -10.444 7.116 1.00 0.00 C ATOM 131 CG LYS A 9 16.152 -11.425 8.303 1.00 0.00 C ATOM 132 CD LYS A 9 14.823 -11.421 9.089 1.00 0.00 C ATOM 133 CE LYS A 9 14.849 -12.533 10.151 1.00 0.00 C ATOM 134 NZ LYS A 9 15.015 -13.862 9.488 1.00 0.00 N ATOM 0 H LYS A 9 15.217 -8.862 5.648 1.00 0.00 H new ATOM 0 HA LYS A 9 15.404 -8.825 8.357 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.169 -10.640 6.547 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.919 -10.628 6.448 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.364 -12.430 7.939 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.973 -11.146 8.963 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.674 -10.452 9.566 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.986 -11.574 8.408 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.667 -12.361 10.851 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.925 -12.518 10.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.638 -14.608 10.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.499 -13.867 8.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 16.025 -14.038 9.310 1.00 0.00 H new ATOM 148 N SER A 10 18.296 -8.274 7.065 1.00 0.00 N ATOM 149 CA SER A 10 19.702 -7.851 7.349 1.00 0.00 C ATOM 150 C SER A 10 19.796 -6.841 8.481 1.00 0.00 C ATOM 151 O SER A 10 20.592 -7.005 9.384 1.00 0.00 O ATOM 152 CB SER A 10 20.307 -7.263 6.057 1.00 0.00 C ATOM 153 OG SER A 10 21.690 -7.126 6.342 1.00 0.00 O ATOM 0 H SER A 10 18.044 -8.286 6.077 1.00 0.00 H new ATOM 0 HA SER A 10 20.261 -8.728 7.674 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.141 -7.922 5.205 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.856 -6.302 5.809 1.00 0.00 H new ATOM 0 HG SER A 10 22.150 -6.755 5.560 1.00 0.00 H new ATOM 159 N ARG A 11 18.989 -5.825 8.412 1.00 0.00 N ATOM 160 CA ARG A 11 19.039 -4.809 9.495 1.00 0.00 C ATOM 161 C ARG A 11 17.606 -4.677 9.989 1.00 0.00 C ATOM 162 O ARG A 11 17.157 -3.620 10.387 1.00 0.00 O ATOM 163 CB ARG A 11 19.625 -3.495 8.891 1.00 0.00 C ATOM 164 CG ARG A 11 21.030 -3.805 8.289 1.00 0.00 C ATOM 165 CD ARG A 11 21.599 -2.577 7.535 1.00 0.00 C ATOM 166 NE ARG A 11 21.835 -1.458 8.513 1.00 0.00 N ATOM 167 CZ ARG A 11 22.926 -0.740 8.482 1.00 0.00 C ATOM 168 NH1 ARG A 11 23.006 0.234 7.630 1.00 0.00 N ATOM 169 NH2 ARG A 11 23.887 -1.026 9.305 1.00 0.00 N ATOM 0 H ARG A 11 18.310 -5.654 7.670 1.00 0.00 H new ATOM 0 HA ARG A 11 19.678 -5.070 10.338 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.961 -3.105 8.120 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.705 -2.728 9.661 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.714 -4.095 9.086 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.958 -4.652 7.607 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.531 -2.842 7.036 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.903 -2.257 6.760 1.00 0.00 H new ATOM 0 HE ARG A 11 21.126 -1.255 9.217 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.226 0.427 7.001 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.849 0.807 7.589 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.783 -1.800 9.961 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.747 -0.477 9.296 1.00 0.00 H new ATOM 183 N CYS A 12 16.950 -5.808 9.931 1.00 0.00 N ATOM 184 CA CYS A 12 15.546 -5.923 10.361 1.00 0.00 C ATOM 185 C CYS A 12 15.301 -7.254 11.050 1.00 0.00 C ATOM 186 O CYS A 12 15.432 -8.318 10.483 1.00 0.00 O ATOM 187 CB CYS A 12 14.612 -5.868 9.210 1.00 0.00 C ATOM 188 SG CYS A 12 13.761 -4.295 8.883 1.00 0.00 S ATOM 0 H CYS A 12 17.355 -6.680 9.590 1.00 0.00 H new ATOM 0 HA CYS A 12 15.368 -5.086 11.036 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.169 -6.140 8.313 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.852 -6.635 9.358 1.00 0.00 H new ATOM 193 N THR A 13 14.933 -7.145 12.277 1.00 0.00 N ATOM 194 CA THR A 13 14.644 -8.331 13.106 1.00 0.00 C ATOM 195 C THR A 13 13.443 -7.803 13.851 1.00 0.00 C ATOM 196 O THR A 13 13.362 -6.603 14.003 1.00 0.00 O ATOM 197 CB THR A 13 15.920 -8.583 13.940 1.00 0.00 C ATOM 198 OG1 THR A 13 16.062 -7.483 14.836 1.00 0.00 O ATOM 199 CG2 THR A 13 17.121 -8.438 12.966 1.00 0.00 C ATOM 0 H THR A 13 14.815 -6.254 12.760 1.00 0.00 H new ATOM 0 HA THR A 13 14.424 -9.295 12.647 1.00 0.00 H new ATOM 0 HB THR A 13 15.876 -9.548 14.445 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.864 -7.610 15.385 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.051 -8.607 13.508 1.00 0.00 H new ATOM 0 HG22 THR A 13 17.030 -9.171 12.164 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.126 -7.434 12.541 1.00 0.00 H new ATOM 207 N ALA A 14 12.539 -8.628 14.305 1.00 0.00 N ATOM 208 CA ALA A 14 11.336 -8.107 15.042 1.00 0.00 C ATOM 209 C ALA A 14 11.689 -6.935 15.953 1.00 0.00 C ATOM 210 O ALA A 14 10.896 -6.048 16.188 1.00 0.00 O ATOM 211 CB ALA A 14 10.727 -9.247 15.877 1.00 0.00 C ATOM 0 H ALA A 14 12.575 -9.642 14.201 1.00 0.00 H new ATOM 0 HA ALA A 14 10.617 -7.746 14.307 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.854 -8.878 16.415 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.429 -10.062 15.217 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.466 -9.610 16.591 1.00 0.00 H new ATOM 217 N PHE A 15 12.896 -6.961 16.434 1.00 0.00 N ATOM 218 CA PHE A 15 13.339 -5.866 17.331 1.00 0.00 C ATOM 219 C PHE A 15 13.462 -4.585 16.495 1.00 0.00 C ATOM 220 O PHE A 15 12.868 -3.581 16.817 1.00 0.00 O ATOM 221 CB PHE A 15 14.695 -6.268 17.950 1.00 0.00 C ATOM 222 CG PHE A 15 15.191 -5.182 18.916 1.00 0.00 C ATOM 223 CD1 PHE A 15 14.789 -5.183 20.238 1.00 0.00 C ATOM 224 CD2 PHE A 15 16.047 -4.190 18.475 1.00 0.00 C ATOM 225 CE1 PHE A 15 15.237 -4.211 21.106 1.00 0.00 C ATOM 226 CE2 PHE A 15 16.496 -3.216 19.344 1.00 0.00 C ATOM 227 CZ PHE A 15 16.091 -3.225 20.661 1.00 0.00 C ATOM 0 H PHE A 15 13.589 -7.686 16.247 1.00 0.00 H new ATOM 0 HA PHE A 15 12.628 -5.689 18.138 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.592 -7.215 18.480 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.430 -6.423 17.160 1.00 0.00 H new ATOM 0 HD1 PHE A 15 14.119 -5.951 20.594 1.00 0.00 H new ATOM 0 HD2 PHE A 15 16.367 -4.177 17.443 1.00 0.00 H new ATOM 0 HE1 PHE A 15 14.918 -4.222 22.138 1.00 0.00 H new ATOM 0 HE2 PHE A 15 17.166 -2.446 18.991 1.00 0.00 H new ATOM 0 HZ PHE A 15 16.441 -2.463 21.341 1.00 0.00 H new ATOM 237 N GLN A 16 14.199 -4.637 15.422 1.00 0.00 N ATOM 238 CA GLN A 16 14.362 -3.403 14.579 1.00 0.00 C ATOM 239 C GLN A 16 13.116 -3.109 13.740 1.00 0.00 C ATOM 240 O GLN A 16 12.824 -1.979 13.403 1.00 0.00 O ATOM 241 CB GLN A 16 15.574 -3.602 13.662 1.00 0.00 C ATOM 242 CG GLN A 16 16.786 -3.995 14.520 1.00 0.00 C ATOM 243 CD GLN A 16 17.987 -4.257 13.616 1.00 0.00 C ATOM 244 OE1 GLN A 16 17.956 -5.155 12.805 1.00 0.00 O ATOM 245 NE2 GLN A 16 19.064 -3.530 13.696 1.00 0.00 N ATOM 0 H GLN A 16 14.693 -5.465 15.089 1.00 0.00 H new ATOM 0 HA GLN A 16 14.510 -2.548 15.239 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.366 -4.378 12.925 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.784 -2.686 13.110 1.00 0.00 H new ATOM 0 HG2 GLN A 16 17.017 -3.199 15.228 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.557 -4.886 15.105 1.00 0.00 H new ATOM 0 HE21 GLN A 16 19.115 -2.767 14.371 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.856 -3.723 13.083 1.00 0.00 H new ATOM 254 N CYS A 17 12.416 -4.155 13.426 1.00 0.00 N ATOM 255 CA CYS A 17 11.178 -4.049 12.614 1.00 0.00 C ATOM 256 C CYS A 17 10.052 -3.499 13.486 1.00 0.00 C ATOM 257 O CYS A 17 9.231 -2.750 13.004 1.00 0.00 O ATOM 258 CB CYS A 17 10.877 -5.466 12.069 1.00 0.00 C ATOM 259 SG CYS A 17 12.207 -6.167 11.060 1.00 0.00 S ATOM 0 H CYS A 17 12.656 -5.106 13.706 1.00 0.00 H new ATOM 0 HA CYS A 17 11.285 -3.362 11.774 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.682 -6.133 12.909 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.965 -5.429 11.474 1.00 0.00 H new ATOM 264 N LYS A 18 10.023 -3.861 14.741 1.00 0.00 N ATOM 265 CA LYS A 18 8.926 -3.335 15.615 1.00 0.00 C ATOM 266 C LYS A 18 9.348 -2.016 16.260 1.00 0.00 C ATOM 267 O LYS A 18 8.536 -1.150 16.514 1.00 0.00 O ATOM 268 CB LYS A 18 8.614 -4.369 16.714 1.00 0.00 C ATOM 269 CG LYS A 18 7.273 -4.015 17.424 1.00 0.00 C ATOM 270 CD LYS A 18 7.049 -4.937 18.648 1.00 0.00 C ATOM 271 CE LYS A 18 7.040 -6.415 18.221 1.00 0.00 C ATOM 272 NZ LYS A 18 6.808 -7.279 19.410 1.00 0.00 N ATOM 0 H LYS A 18 10.693 -4.483 15.194 1.00 0.00 H new ATOM 0 HA LYS A 18 8.038 -3.160 15.007 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.550 -5.366 16.278 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.424 -4.391 17.443 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.288 -2.973 17.744 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.444 -4.122 16.724 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.836 -4.771 19.384 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.104 -4.687 19.130 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.260 -6.584 17.479 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.989 -6.674 17.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.802 -8.277 19.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.567 -7.125 20.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.892 -7.039 19.840 1.00 0.00 H new ATOM 286 N HIS A 19 10.617 -1.888 16.546 1.00 0.00 N ATOM 287 CA HIS A 19 11.112 -0.646 17.175 1.00 0.00 C ATOM 288 C HIS A 19 11.540 0.436 16.196 1.00 0.00 C ATOM 289 O HIS A 19 11.190 1.581 16.413 1.00 0.00 O ATOM 290 CB HIS A 19 12.268 -1.042 18.073 1.00 0.00 C ATOM 291 CG HIS A 19 11.860 -2.081 19.045 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.703 -2.606 19.031 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.539 -2.684 20.081 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.650 -3.466 19.969 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.756 -3.566 20.661 1.00 0.00 N ATOM 0 H HIS A 19 11.328 -2.597 16.367 1.00 0.00 H new ATOM 0 HA HIS A 19 10.290 -0.193 17.729 1.00 0.00 H new ATOM 0 HB2 HIS A 19 13.093 -1.413 17.465 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.634 -0.165 18.607 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.556 -2.466 20.371 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.771 -4.059 20.175 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.960 -4.176 21.453 1.00 0.00 H new ATOM 303 N SER A 20 12.260 0.129 15.147 1.00 0.00 N ATOM 304 CA SER A 20 12.645 1.239 14.246 1.00 0.00 C ATOM 305 C SER A 20 11.550 1.462 13.217 1.00 0.00 C ATOM 306 O SER A 20 11.515 0.875 12.157 1.00 0.00 O ATOM 307 CB SER A 20 13.980 0.866 13.609 1.00 0.00 C ATOM 308 OG SER A 20 14.869 0.957 14.713 1.00 0.00 O ATOM 0 H SER A 20 12.583 -0.803 14.888 1.00 0.00 H new ATOM 0 HA SER A 20 12.762 2.179 14.785 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.962 -0.136 13.181 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.255 1.550 12.806 1.00 0.00 H new ATOM 0 HG SER A 20 15.777 0.733 14.421 1.00 0.00 H new ATOM 314 N MET A 21 10.642 2.329 13.547 1.00 0.00 N ATOM 315 CA MET A 21 9.511 2.645 12.626 1.00 0.00 C ATOM 316 C MET A 21 9.980 2.882 11.189 1.00 0.00 C ATOM 317 O MET A 21 9.298 2.496 10.272 1.00 0.00 O ATOM 318 CB MET A 21 8.800 3.881 13.217 1.00 0.00 C ATOM 319 CG MET A 21 9.768 5.085 13.303 1.00 0.00 C ATOM 320 SD MET A 21 9.359 6.334 14.542 1.00 0.00 S ATOM 321 CE MET A 21 10.032 5.423 15.955 1.00 0.00 C ATOM 0 H MET A 21 10.631 2.843 14.428 1.00 0.00 H new ATOM 0 HA MET A 21 8.826 1.800 12.557 1.00 0.00 H new ATOM 0 HB2 MET A 21 7.942 4.143 12.598 1.00 0.00 H new ATOM 0 HB3 MET A 21 8.417 3.645 14.210 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.769 4.708 13.511 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.806 5.568 12.326 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.991 6.050 16.845 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.444 4.520 16.119 1.00 0.00 H new ATOM 0 HE3 MET A 21 11.067 5.149 15.752 1.00 0.00 H new ATOM 331 N LYS A 22 11.116 3.502 11.015 1.00 0.00 N ATOM 332 CA LYS A 22 11.609 3.748 9.618 1.00 0.00 C ATOM 333 C LYS A 22 12.059 2.435 8.974 1.00 0.00 C ATOM 334 O LYS A 22 12.045 2.272 7.766 1.00 0.00 O ATOM 335 CB LYS A 22 12.794 4.749 9.667 1.00 0.00 C ATOM 336 CG LYS A 22 12.287 6.190 9.894 1.00 0.00 C ATOM 337 CD LYS A 22 11.615 6.707 8.591 1.00 0.00 C ATOM 338 CE LYS A 22 11.077 8.123 8.822 1.00 0.00 C ATOM 339 NZ LYS A 22 10.423 8.612 7.571 1.00 0.00 N ATOM 0 H LYS A 22 11.719 3.846 11.762 1.00 0.00 H new ATOM 0 HA LYS A 22 10.800 4.166 9.018 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.479 4.470 10.468 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.356 4.699 8.735 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.574 6.212 10.718 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.116 6.840 10.172 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.336 6.709 7.773 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.803 6.041 8.299 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.361 8.123 9.644 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.890 8.791 9.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.056 9.573 7.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.119 8.626 6.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.638 7.978 7.319 1.00 0.00 H new ATOM 353 N TYR A 23 12.441 1.523 9.822 1.00 0.00 N ATOM 354 CA TYR A 23 12.901 0.210 9.333 1.00 0.00 C ATOM 355 C TYR A 23 11.691 -0.523 8.787 1.00 0.00 C ATOM 356 O TYR A 23 11.762 -1.131 7.742 1.00 0.00 O ATOM 357 CB TYR A 23 13.547 -0.546 10.508 1.00 0.00 C ATOM 358 CG TYR A 23 15.005 -0.089 10.679 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.391 1.238 10.568 1.00 0.00 C ATOM 360 CD2 TYR A 23 15.967 -1.032 10.942 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.711 1.599 10.719 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.288 -0.671 11.094 1.00 0.00 C ATOM 363 CZ TYR A 23 17.670 0.650 10.981 1.00 0.00 C ATOM 364 OH TYR A 23 18.988 1.037 11.113 1.00 0.00 O ATOM 0 H TYR A 23 12.452 1.638 10.835 1.00 0.00 H new ATOM 0 HA TYR A 23 13.645 0.301 8.541 1.00 0.00 H new ATOM 0 HB2 TYR A 23 12.987 -0.360 11.425 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.511 -1.620 10.326 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.649 1.995 10.361 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.685 -2.071 11.031 1.00 0.00 H new ATOM 0 HE1 TYR A 23 16.995 2.637 10.631 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.030 -1.428 11.303 1.00 0.00 H new ATOM 0 HH TYR A 23 19.543 0.251 11.298 1.00 0.00 H new ATOM 374 N ARG A 24 10.602 -0.448 9.495 1.00 0.00 N ATOM 375 CA ARG A 24 9.360 -1.138 9.030 1.00 0.00 C ATOM 376 C ARG A 24 8.619 -0.266 7.977 1.00 0.00 C ATOM 377 O ARG A 24 8.156 -0.737 6.965 1.00 0.00 O ATOM 378 CB ARG A 24 8.520 -1.398 10.345 1.00 0.00 C ATOM 379 CG ARG A 24 7.068 -2.000 10.253 1.00 0.00 C ATOM 380 CD ARG A 24 6.004 -0.971 9.809 1.00 0.00 C ATOM 381 NE ARG A 24 5.257 -0.569 11.034 1.00 0.00 N ATOM 382 CZ ARG A 24 4.455 0.441 11.002 1.00 0.00 C ATOM 383 NH1 ARG A 24 3.268 0.269 10.500 1.00 0.00 N ATOM 384 NH2 ARG A 24 4.924 1.549 11.480 1.00 0.00 N ATOM 0 H ARG A 24 10.513 0.060 10.375 1.00 0.00 H new ATOM 0 HA ARG A 24 9.554 -2.081 8.519 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.107 -2.065 10.976 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.442 -0.447 10.872 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.072 -2.833 9.551 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.788 -2.404 11.226 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.474 -0.106 9.342 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.330 -1.406 9.070 1.00 0.00 H new ATOM 0 HE ARG A 24 5.380 -1.094 11.900 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.992 -0.646 10.145 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.612 1.050 10.462 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.874 1.583 11.850 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.344 2.388 11.486 1.00 0.00 H new ATOM 398 N LEU A 25 8.518 1.010 8.200 1.00 0.00 N ATOM 399 CA LEU A 25 7.822 1.928 7.266 1.00 0.00 C ATOM 400 C LEU A 25 8.621 2.340 6.022 1.00 0.00 C ATOM 401 O LEU A 25 8.076 2.987 5.145 1.00 0.00 O ATOM 402 CB LEU A 25 7.472 3.154 8.070 1.00 0.00 C ATOM 403 CG LEU A 25 6.424 2.898 9.187 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.467 4.088 10.170 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.006 2.849 8.570 1.00 0.00 C ATOM 0 H LEU A 25 8.905 1.470 9.024 1.00 0.00 H new ATOM 0 HA LEU A 25 6.958 1.400 6.864 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.381 3.551 8.522 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.090 3.921 7.396 1.00 0.00 H new ATOM 0 HG LEU A 25 6.647 1.956 9.689 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.738 3.930 10.965 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.464 4.166 10.603 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.229 5.009 9.637 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.273 2.669 9.356 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.789 3.799 8.082 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.956 2.044 7.837 1.00 0.00 H new ATOM 417 N SER A 26 9.878 1.987 5.961 1.00 0.00 N ATOM 418 CA SER A 26 10.690 2.376 4.762 1.00 0.00 C ATOM 419 C SER A 26 11.844 1.441 4.378 1.00 0.00 C ATOM 420 O SER A 26 12.016 1.143 3.214 1.00 0.00 O ATOM 421 CB SER A 26 11.273 3.785 4.987 1.00 0.00 C ATOM 422 OG SER A 26 10.170 4.687 4.993 1.00 0.00 O ATOM 0 H SER A 26 10.375 1.455 6.675 1.00 0.00 H new ATOM 0 HA SER A 26 9.986 2.322 3.931 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.817 3.833 5.930 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.979 4.042 4.198 1.00 0.00 H new ATOM 0 HG SER A 26 10.495 5.600 5.136 1.00 0.00 H new ATOM 428 N PHE A 27 12.614 0.997 5.333 1.00 0.00 N ATOM 429 CA PHE A 27 13.758 0.088 4.984 1.00 0.00 C ATOM 430 C PHE A 27 13.347 -1.284 4.488 1.00 0.00 C ATOM 431 O PHE A 27 13.864 -1.738 3.486 1.00 0.00 O ATOM 432 CB PHE A 27 14.674 -0.194 6.175 1.00 0.00 C ATOM 433 CG PHE A 27 15.441 1.044 6.719 1.00 0.00 C ATOM 434 CD1 PHE A 27 14.975 2.348 6.603 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.658 0.843 7.349 1.00 0.00 C ATOM 436 CE1 PHE A 27 15.701 3.412 7.104 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.385 1.905 7.845 1.00 0.00 C ATOM 438 CZ PHE A 27 16.908 3.191 7.724 1.00 0.00 C ATOM 0 H PHE A 27 12.510 1.215 6.324 1.00 0.00 H new ATOM 0 HA PHE A 27 14.259 0.648 4.194 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.076 -0.616 6.983 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.400 -0.954 5.885 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.030 2.533 6.113 1.00 0.00 H new ATOM 0 HD2 PHE A 27 17.044 -0.160 7.453 1.00 0.00 H new ATOM 0 HE1 PHE A 27 15.320 4.418 7.008 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.333 1.727 8.331 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.479 4.021 8.114 1.00 0.00 H new ATOM 448 N CYS A 28 12.446 -1.858 5.241 1.00 0.00 N ATOM 449 CA CYS A 28 11.854 -3.194 5.028 1.00 0.00 C ATOM 450 C CYS A 28 10.416 -3.227 4.571 1.00 0.00 C ATOM 451 O CYS A 28 9.719 -4.173 4.905 1.00 0.00 O ATOM 452 CB CYS A 28 11.995 -3.907 6.332 1.00 0.00 C ATOM 453 SG CYS A 28 13.717 -4.068 6.878 1.00 0.00 S ATOM 0 H CYS A 28 12.071 -1.398 6.070 1.00 0.00 H new ATOM 0 HA CYS A 28 12.384 -3.664 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.428 -3.372 7.094 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.554 -4.900 6.245 1.00 0.00 H new ATOM 458 N ARG A 29 9.981 -2.246 3.831 1.00 0.00 N ATOM 459 CA ARG A 29 8.559 -2.248 3.349 1.00 0.00 C ATOM 460 C ARG A 29 8.228 -3.548 2.574 1.00 0.00 C ATOM 461 O ARG A 29 7.129 -3.696 2.081 1.00 0.00 O ATOM 462 CB ARG A 29 8.289 -1.040 2.395 1.00 0.00 C ATOM 463 CG ARG A 29 9.314 0.093 2.546 1.00 0.00 C ATOM 464 CD ARG A 29 8.833 1.326 1.774 1.00 0.00 C ATOM 465 NE ARG A 29 7.579 1.779 2.445 1.00 0.00 N ATOM 466 CZ ARG A 29 6.684 2.486 1.824 1.00 0.00 C ATOM 467 NH1 ARG A 29 6.267 2.090 0.661 1.00 0.00 N ATOM 468 NH2 ARG A 29 6.262 3.554 2.423 1.00 0.00 N ATOM 0 H ARG A 29 10.540 -1.445 3.537 1.00 0.00 H new ATOM 0 HA ARG A 29 7.929 -2.175 4.236 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.296 -1.392 1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.291 -0.647 2.591 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.446 0.340 3.599 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.285 -0.229 2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.588 2.112 1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.648 1.082 0.728 1.00 0.00 H new ATOM 0 HE ARG A 29 7.420 1.526 3.420 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.642 1.236 0.249 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.564 2.633 0.159 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.632 3.805 3.340 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.559 4.144 1.978 1.00 0.00 H new ATOM 482 N LYS A 30 9.179 -4.446 2.490 1.00 0.00 N ATOM 483 CA LYS A 30 9.019 -5.731 1.790 1.00 0.00 C ATOM 484 C LYS A 30 8.270 -6.697 2.686 1.00 0.00 C ATOM 485 O LYS A 30 7.540 -7.512 2.162 1.00 0.00 O ATOM 486 CB LYS A 30 10.425 -6.273 1.431 1.00 0.00 C ATOM 487 CG LYS A 30 11.342 -6.467 2.678 1.00 0.00 C ATOM 488 CD LYS A 30 11.158 -7.855 3.268 1.00 0.00 C ATOM 489 CE LYS A 30 11.941 -7.960 4.566 1.00 0.00 C ATOM 490 NZ LYS A 30 11.741 -9.326 5.129 1.00 0.00 N ATOM 0 H LYS A 30 10.102 -4.319 2.905 1.00 0.00 H new ATOM 0 HA LYS A 30 8.445 -5.605 0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.319 -7.226 0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.907 -5.585 0.736 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.385 -6.322 2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.107 -5.713 3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.101 -8.047 3.452 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.501 -8.611 2.561 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.000 -7.776 4.386 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.602 -7.205 5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.368 -9.251 6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.065 -9.850 4.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.650 -9.831 5.146 1.00 0.00 H new ATOM 504 N THR A 31 8.443 -6.602 3.988 1.00 0.00 N ATOM 505 CA THR A 31 7.687 -7.582 4.856 1.00 0.00 C ATOM 506 C THR A 31 7.736 -7.135 6.304 1.00 0.00 C ATOM 507 O THR A 31 6.750 -6.906 6.972 1.00 0.00 O ATOM 508 CB THR A 31 8.300 -9.011 4.818 1.00 0.00 C ATOM 509 OG1 THR A 31 8.374 -9.521 3.494 1.00 0.00 O ATOM 510 CG2 THR A 31 7.447 -10.047 5.536 1.00 0.00 C ATOM 0 H THR A 31 9.039 -5.930 4.471 1.00 0.00 H new ATOM 0 HA THR A 31 6.670 -7.609 4.465 1.00 0.00 H new ATOM 0 HB THR A 31 9.275 -8.880 5.288 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.760 -9.021 2.916 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.930 -11.022 5.473 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.335 -9.764 6.583 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.464 -10.097 5.067 1.00 0.00 H new ATOM 518 N CYS A 32 8.955 -6.994 6.739 1.00 0.00 N ATOM 519 CA CYS A 32 9.198 -6.569 8.165 1.00 0.00 C ATOM 520 C CYS A 32 8.518 -5.257 8.403 1.00 0.00 C ATOM 521 O CYS A 32 8.106 -4.891 9.490 1.00 0.00 O ATOM 522 CB CYS A 32 10.652 -6.375 8.386 1.00 0.00 C ATOM 523 SG CYS A 32 11.395 -7.403 9.680 1.00 0.00 S ATOM 0 H CYS A 32 9.795 -7.151 6.182 1.00 0.00 H new ATOM 0 HA CYS A 32 8.813 -7.335 8.838 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.172 -6.571 7.449 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.826 -5.328 8.635 1.00 0.00 H new ATOM 528 N GLY A 33 8.487 -4.626 7.275 1.00 0.00 N ATOM 529 CA GLY A 33 7.898 -3.325 7.178 1.00 0.00 C ATOM 530 C GLY A 33 6.454 -3.312 6.808 1.00 0.00 C ATOM 531 O GLY A 33 5.624 -2.830 7.551 1.00 0.00 O ATOM 0 H GLY A 33 8.865 -4.991 6.401 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.017 -2.817 8.135 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.452 -2.746 6.439 1.00 0.00 H new