USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 238 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+ -124:sc= 0.358 (180deg=-0.863) USER MOD Set 1.2: A 31 THR OG1 : rot 153:sc= 0.898 USER MOD Set 2.1: A 16 GLN : amide:sc= -4.92! C(o=-7.5!,f=-13!) USER MOD Set 2.2: A 20 SER OG : rot 176:sc= -2.69! USER MOD Set 2.3: A 23 TYR OH : rot 74:sc= 0.105 USER MOD Single : A 6 THR OG1 : rot -37:sc= 0.867 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 -99:sc= 0.0964 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -6.46! C(o=-6.5!,f=-10!) USER MOD Single : A 22 LYS NZ :NH3+ 146:sc= -0.127 (180deg=-0.712) USER MOD Single : A 26 SER OG : rot 50:sc= 0.0577 USER MOD Single : A 34 THR OG1 : rot -174:sc= 1.17 USER MOD Single : A 35 CYS SG : rot -38:sc= 0.816 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -5.401 -1.759 -2.073 1.00 0.00 N ATOM 112 CA ASP A 5 -5.050 -3.111 -2.500 1.00 0.00 C ATOM 113 C ASP A 5 -6.031 -3.610 -3.556 1.00 0.00 C ATOM 114 O ASP A 5 -7.070 -2.993 -3.792 1.00 0.00 O ATOM 115 CB ASP A 5 -5.066 -4.056 -1.298 1.00 0.00 C ATOM 116 CG ASP A 5 -6.501 -4.304 -0.846 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.205 -3.334 -0.615 1.00 0.00 O ATOM 118 OD2 ASP A 5 -6.876 -5.460 -0.738 1.00 0.00 O ATOM 0 HA ASP A 5 -4.050 -3.089 -2.932 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.591 -5.001 -1.562 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.488 -3.626 -0.480 1.00 0.00 H new ATOM 123 N THR A 6 -5.695 -4.729 -4.192 1.00 0.00 N ATOM 124 CA THR A 6 -6.555 -5.295 -5.224 1.00 0.00 C ATOM 125 C THR A 6 -6.501 -6.820 -5.199 1.00 0.00 C ATOM 126 O THR A 6 -7.039 -7.482 -6.088 1.00 0.00 O ATOM 127 CB THR A 6 -6.122 -4.786 -6.600 1.00 0.00 C ATOM 128 OG1 THR A 6 -6.882 -5.441 -7.606 1.00 0.00 O ATOM 129 CG2 THR A 6 -4.635 -5.075 -6.810 1.00 0.00 C ATOM 0 H THR A 6 -4.841 -5.257 -4.012 1.00 0.00 H new ATOM 0 HA THR A 6 -7.580 -4.981 -5.026 1.00 0.00 H new ATOM 0 HB THR A 6 -6.291 -3.711 -6.659 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.027 -6.376 -7.350 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.329 -4.712 -7.791 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.054 -4.570 -6.038 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.461 -6.149 -6.751 1.00 0.00 H new ATOM 137 N ILE A 7 -5.855 -7.374 -4.179 1.00 0.00 N ATOM 138 CA ILE A 7 -5.746 -8.825 -4.057 1.00 0.00 C ATOM 139 C ILE A 7 -6.064 -9.268 -2.632 1.00 0.00 C ATOM 140 O ILE A 7 -5.841 -8.527 -1.675 1.00 0.00 O ATOM 141 CB ILE A 7 -4.338 -9.285 -4.437 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.302 -8.467 -3.666 1.00 0.00 C ATOM 143 CG2 ILE A 7 -4.124 -9.087 -5.937 1.00 0.00 C ATOM 144 CD1 ILE A 7 -2.272 -9.411 -3.041 1.00 0.00 C ATOM 0 H ILE A 7 -5.403 -6.848 -3.431 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.466 -9.280 -4.737 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.225 -10.340 -4.187 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.807 -7.763 -4.335 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.791 -7.879 -2.889 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.120 -9.415 -6.208 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.859 -9.673 -6.490 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.240 -8.032 -6.185 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.532 -8.830 -2.491 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.774 -10.097 -2.359 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.775 -9.979 -3.827 1.00 0.00 H new ATOM 156 N PRO A 8 -6.582 -10.460 -2.481 1.00 0.00 N ATOM 157 CA PRO A 8 -6.944 -11.020 -1.148 1.00 0.00 C ATOM 158 C PRO A 8 -5.711 -11.359 -0.313 1.00 0.00 C ATOM 159 O PRO A 8 -4.715 -11.862 -0.831 1.00 0.00 O ATOM 160 CB PRO A 8 -7.745 -12.280 -1.486 1.00 0.00 C ATOM 161 CG PRO A 8 -7.287 -12.687 -2.847 1.00 0.00 C ATOM 162 CD PRO A 8 -6.878 -11.404 -3.571 1.00 0.00 C ATOM 0 HA PRO A 8 -7.505 -10.308 -0.543 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.562 -13.070 -0.757 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.816 -12.079 -1.476 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.448 -13.380 -2.783 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.083 -13.200 -3.387 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.008 -11.565 -4.207 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.678 -11.035 -4.213 1.00 0.00 H new ATOM 170 N LYS A 9 -5.789 -11.072 0.982 1.00 0.00 N ATOM 171 CA LYS A 9 -4.677 -11.341 1.888 1.00 0.00 C ATOM 172 C LYS A 9 -4.116 -12.742 1.662 1.00 0.00 C ATOM 173 O LYS A 9 -3.006 -13.053 2.095 1.00 0.00 O ATOM 174 CB LYS A 9 -5.139 -11.211 3.341 1.00 0.00 C ATOM 175 CG LYS A 9 -6.256 -10.166 3.442 1.00 0.00 C ATOM 176 CD LYS A 9 -6.463 -9.777 4.908 1.00 0.00 C ATOM 177 CE LYS A 9 -7.793 -10.351 5.401 1.00 0.00 C ATOM 178 NZ LYS A 9 -7.977 -10.012 6.840 1.00 0.00 N ATOM 0 H LYS A 9 -6.607 -10.655 1.427 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.894 -10.611 1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.496 -12.174 3.706 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.300 -10.922 3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.998 -9.285 2.854 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.181 -10.566 3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.642 -10.157 5.516 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.461 -8.692 5.012 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.616 -9.946 4.813 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.807 -11.433 5.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.881 -10.402 7.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.197 -10.419 7.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.982 -8.978 6.955 1.00 0.00 H new ATOM 192 N SER A 10 -4.890 -13.584 0.988 1.00 0.00 N ATOM 193 CA SER A 10 -4.461 -14.952 0.718 1.00 0.00 C ATOM 194 C SER A 10 -3.149 -14.963 -0.059 1.00 0.00 C ATOM 195 O SER A 10 -2.660 -16.023 -0.452 1.00 0.00 O ATOM 196 CB SER A 10 -5.535 -15.685 -0.084 1.00 0.00 C ATOM 197 OG SER A 10 -6.674 -15.895 0.740 1.00 0.00 O ATOM 0 H SER A 10 -5.811 -13.347 0.620 1.00 0.00 H new ATOM 0 HA SER A 10 -4.308 -15.458 1.671 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.810 -15.102 -0.963 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.150 -16.640 -0.442 1.00 0.00 H new ATOM 0 HG SER A 10 -7.366 -16.364 0.228 1.00 0.00 H new ATOM 203 N ARG A 11 -2.583 -13.781 -0.278 1.00 0.00 N ATOM 204 CA ARG A 11 -1.327 -13.675 -1.013 1.00 0.00 C ATOM 205 C ARG A 11 -0.300 -12.867 -0.223 1.00 0.00 C ATOM 206 O ARG A 11 0.811 -12.631 -0.694 1.00 0.00 O ATOM 207 CB ARG A 11 -1.571 -13.011 -2.371 1.00 0.00 C ATOM 208 CG ARG A 11 -2.125 -14.045 -3.356 1.00 0.00 C ATOM 209 CD ARG A 11 -3.427 -13.526 -3.967 1.00 0.00 C ATOM 210 NE ARG A 11 -3.876 -14.421 -5.029 1.00 0.00 N ATOM 211 CZ ARG A 11 -4.545 -15.535 -4.752 1.00 0.00 C ATOM 212 NH1 ARG A 11 -4.807 -15.848 -3.512 1.00 0.00 N ATOM 213 NH2 ARG A 11 -4.942 -16.316 -5.720 1.00 0.00 N ATOM 0 H ARG A 11 -2.969 -12.891 0.039 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.934 -14.680 -1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.273 -12.185 -2.262 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.641 -12.591 -2.754 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.395 -14.241 -4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.303 -14.991 -2.844 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.194 -13.450 -3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.276 -12.523 -4.366 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.673 -14.187 -6.001 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.498 -15.237 -2.756 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.321 -16.703 -3.299 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.739 -16.071 -6.689 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.456 -17.171 -5.507 1.00 0.00 H new ATOM 227 N CYS A 12 -0.678 -12.453 0.983 1.00 0.00 N ATOM 228 CA CYS A 12 0.225 -11.679 1.828 1.00 0.00 C ATOM 229 C CYS A 12 0.881 -12.583 2.867 1.00 0.00 C ATOM 230 O CYS A 12 0.249 -12.983 3.845 1.00 0.00 O ATOM 231 CB CYS A 12 -0.546 -10.560 2.534 1.00 0.00 C ATOM 232 SG CYS A 12 -0.384 -9.026 1.586 1.00 0.00 S ATOM 0 H CYS A 12 -1.593 -12.638 1.394 1.00 0.00 H new ATOM 0 HA CYS A 12 0.999 -11.240 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.597 -10.832 2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.160 -10.419 3.544 1.00 0.00 H new ATOM 237 N THR A 13 2.151 -12.904 2.645 1.00 0.00 N ATOM 238 CA THR A 13 2.883 -13.768 3.566 1.00 0.00 C ATOM 239 C THR A 13 4.048 -13.017 4.200 1.00 0.00 C ATOM 240 O THR A 13 4.464 -11.968 3.708 1.00 0.00 O ATOM 241 CB THR A 13 3.413 -14.992 2.816 1.00 0.00 C ATOM 242 OG1 THR A 13 4.652 -14.670 2.203 1.00 0.00 O ATOM 243 CG2 THR A 13 2.405 -15.413 1.747 1.00 0.00 C ATOM 0 H THR A 13 2.692 -12.582 1.842 1.00 0.00 H new ATOM 0 HA THR A 13 2.202 -14.087 4.355 1.00 0.00 H new ATOM 0 HB THR A 13 3.558 -15.814 3.517 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.505 -14.462 1.257 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.783 -16.285 1.213 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.455 -15.661 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.257 -14.593 1.044 1.00 0.00 H new ATOM 251 N ALA A 14 4.574 -13.565 5.290 1.00 0.00 N ATOM 252 CA ALA A 14 5.696 -12.941 5.978 1.00 0.00 C ATOM 253 C ALA A 14 6.940 -12.983 5.099 1.00 0.00 C ATOM 254 O ALA A 14 8.046 -12.690 5.553 1.00 0.00 O ATOM 255 CB ALA A 14 5.973 -13.669 7.296 1.00 0.00 C ATOM 0 H ALA A 14 4.244 -14.433 5.713 1.00 0.00 H new ATOM 0 HA ALA A 14 5.443 -11.902 6.188 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.813 -13.196 7.803 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.090 -13.618 7.932 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.214 -14.712 7.092 1.00 0.00 H new ATOM 261 N PHE A 15 6.748 -13.351 3.836 1.00 0.00 N ATOM 262 CA PHE A 15 7.859 -13.430 2.895 1.00 0.00 C ATOM 263 C PHE A 15 7.646 -12.451 1.742 1.00 0.00 C ATOM 264 O PHE A 15 8.600 -12.035 1.084 1.00 0.00 O ATOM 265 CB PHE A 15 7.992 -14.872 2.369 1.00 0.00 C ATOM 266 CG PHE A 15 7.958 -14.898 0.856 1.00 0.00 C ATOM 267 CD1 PHE A 15 9.063 -14.445 0.127 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.825 -15.376 0.185 1.00 0.00 C ATOM 269 CE1 PHE A 15 9.037 -14.469 -1.273 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.799 -15.400 -1.214 1.00 0.00 C ATOM 271 CZ PHE A 15 7.904 -14.947 -1.943 1.00 0.00 C ATOM 0 H PHE A 15 5.840 -13.598 3.443 1.00 0.00 H new ATOM 0 HA PHE A 15 8.782 -13.157 3.406 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.926 -15.309 2.724 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.183 -15.485 2.766 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.937 -14.077 0.644 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.972 -15.726 0.747 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.890 -14.119 -1.835 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.925 -15.768 -1.731 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.883 -14.966 -3.023 1.00 0.00 H new ATOM 281 N GLN A 16 6.390 -12.087 1.502 1.00 0.00 N ATOM 282 CA GLN A 16 6.071 -11.158 0.424 1.00 0.00 C ATOM 283 C GLN A 16 6.182 -9.710 0.900 1.00 0.00 C ATOM 284 O GLN A 16 6.773 -8.870 0.222 1.00 0.00 O ATOM 285 CB GLN A 16 4.654 -11.422 -0.089 1.00 0.00 C ATOM 286 CG GLN A 16 4.695 -12.517 -1.156 1.00 0.00 C ATOM 287 CD GLN A 16 5.146 -11.928 -2.489 1.00 0.00 C ATOM 288 OE1 GLN A 16 4.653 -10.880 -2.904 1.00 0.00 O ATOM 289 NE2 GLN A 16 6.061 -12.544 -3.187 1.00 0.00 N ATOM 0 H GLN A 16 5.584 -12.417 2.033 1.00 0.00 H new ATOM 0 HA GLN A 16 6.787 -11.314 -0.383 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.008 -11.726 0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.230 -10.508 -0.506 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.377 -13.310 -0.850 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.709 -12.969 -1.263 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.468 -13.413 -2.841 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.369 -12.157 -4.079 1.00 0.00 H new ATOM 298 N CYS A 17 5.607 -9.427 2.063 1.00 0.00 N ATOM 299 CA CYS A 17 5.643 -8.077 2.616 1.00 0.00 C ATOM 300 C CYS A 17 7.078 -7.622 2.856 1.00 0.00 C ATOM 301 O CYS A 17 7.315 -6.506 3.320 1.00 0.00 O ATOM 302 CB CYS A 17 4.867 -8.036 3.933 1.00 0.00 C ATOM 303 SG CYS A 17 3.877 -6.524 4.004 1.00 0.00 S ATOM 0 H CYS A 17 5.113 -10.109 2.639 1.00 0.00 H new ATOM 0 HA CYS A 17 5.182 -7.401 1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.221 -8.910 4.014 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.558 -8.071 4.775 1.00 0.00 H new ATOM 308 N LYS A 18 8.035 -8.487 2.538 1.00 0.00 N ATOM 309 CA LYS A 18 9.442 -8.155 2.728 1.00 0.00 C ATOM 310 C LYS A 18 10.216 -8.327 1.424 1.00 0.00 C ATOM 311 O LYS A 18 11.109 -7.538 1.112 1.00 0.00 O ATOM 312 CB LYS A 18 10.048 -9.053 3.807 1.00 0.00 C ATOM 313 CG LYS A 18 11.509 -8.661 4.036 1.00 0.00 C ATOM 314 CD LYS A 18 12.166 -9.674 4.976 1.00 0.00 C ATOM 315 CE LYS A 18 11.223 -9.969 6.144 1.00 0.00 C ATOM 316 NZ LYS A 18 11.981 -10.640 7.238 1.00 0.00 N ATOM 0 H LYS A 18 7.865 -9.415 2.151 1.00 0.00 H new ATOM 0 HA LYS A 18 9.511 -7.113 3.041 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.485 -8.955 4.735 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.984 -10.098 3.504 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.042 -8.631 3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.566 -7.661 4.465 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.393 -10.593 4.436 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.112 -9.281 5.348 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.779 -9.043 6.510 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.403 -10.606 5.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.340 -10.841 8.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.384 -11.531 6.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.748 -10.017 7.561 1.00 0.00 H new ATOM 330 N HIS A 19 9.868 -9.362 0.668 1.00 0.00 N ATOM 331 CA HIS A 19 10.536 -9.629 -0.602 1.00 0.00 C ATOM 332 C HIS A 19 9.905 -8.803 -1.717 1.00 0.00 C ATOM 333 O HIS A 19 10.607 -8.182 -2.516 1.00 0.00 O ATOM 334 CB HIS A 19 10.437 -11.118 -0.938 1.00 0.00 C ATOM 335 CG HIS A 19 11.118 -11.916 0.140 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.889 -11.683 1.489 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.027 -12.943 0.087 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.644 -12.552 2.184 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.358 -13.344 1.379 1.00 0.00 N ATOM 0 H HIS A 19 9.133 -10.026 0.909 1.00 0.00 H new ATOM 0 HA HIS A 19 11.586 -9.350 -0.511 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.392 -11.415 -1.021 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.903 -11.317 -1.903 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.425 -13.375 -0.819 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.670 -12.604 3.262 1.00 0.00 H new ATOM 0 HE2 HIS A 19 13.006 -14.083 1.652 1.00 0.00 H new ATOM 348 N SER A 20 8.577 -8.795 -1.762 1.00 0.00 N ATOM 349 CA SER A 20 7.863 -8.034 -2.780 1.00 0.00 C ATOM 350 C SER A 20 7.595 -6.617 -2.284 1.00 0.00 C ATOM 351 O SER A 20 6.898 -6.419 -1.290 1.00 0.00 O ATOM 352 CB SER A 20 6.541 -8.721 -3.116 1.00 0.00 C ATOM 353 OG SER A 20 5.747 -8.813 -1.939 1.00 0.00 O ATOM 0 H SER A 20 7.978 -9.302 -1.111 1.00 0.00 H new ATOM 0 HA SER A 20 8.479 -7.986 -3.678 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.010 -8.158 -3.884 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.727 -9.715 -3.522 1.00 0.00 H new ATOM 0 HG SER A 20 4.874 -9.199 -2.162 1.00 0.00 H new ATOM 378 N LYS A 22 5.975 -4.270 -3.953 1.00 0.00 N ATOM 379 CA LYS A 22 4.613 -3.896 -4.319 1.00 0.00 C ATOM 380 C LYS A 22 3.616 -4.501 -3.337 1.00 0.00 C ATOM 381 O LYS A 22 2.527 -4.925 -3.725 1.00 0.00 O ATOM 382 CB LYS A 22 4.285 -4.368 -5.742 1.00 0.00 C ATOM 383 CG LYS A 22 5.573 -4.738 -6.490 1.00 0.00 C ATOM 384 CD LYS A 22 5.907 -6.215 -6.254 1.00 0.00 C ATOM 385 CE LYS A 22 5.632 -7.008 -7.532 1.00 0.00 C ATOM 386 NZ LYS A 22 6.558 -6.553 -8.606 1.00 0.00 N ATOM 0 HA LYS A 22 4.539 -2.809 -4.283 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.619 -5.230 -5.702 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.757 -3.581 -6.281 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.451 -4.550 -7.557 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.396 -4.111 -6.147 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.953 -6.321 -5.965 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.308 -6.608 -5.433 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.767 -8.074 -7.348 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.597 -6.867 -7.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.807 -7.359 -9.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.093 -5.818 -9.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.422 -6.163 -8.178 1.00 0.00 H new ATOM 400 N TYR A 23 3.999 -4.539 -2.066 1.00 0.00 N ATOM 401 CA TYR A 23 3.132 -5.099 -1.033 1.00 0.00 C ATOM 402 C TYR A 23 2.953 -4.114 0.121 1.00 0.00 C ATOM 403 O TYR A 23 1.830 -3.838 0.542 1.00 0.00 O ATOM 404 CB TYR A 23 3.728 -6.406 -0.506 1.00 0.00 C ATOM 405 CG TYR A 23 3.273 -7.551 -1.380 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.717 -7.640 -2.705 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.407 -8.521 -0.866 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.293 -8.700 -3.516 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.983 -9.582 -1.676 1.00 0.00 C ATOM 410 CZ TYR A 23 2.426 -9.671 -3.001 1.00 0.00 C ATOM 411 OH TYR A 23 2.008 -10.716 -3.799 1.00 0.00 O ATOM 0 H TYR A 23 4.896 -4.192 -1.727 1.00 0.00 H new ATOM 0 HA TYR A 23 2.155 -5.295 -1.475 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.816 -6.347 -0.502 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.414 -6.573 0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.387 -6.891 -3.102 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.065 -8.452 0.156 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.635 -8.768 -4.538 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.314 -10.331 -1.279 1.00 0.00 H new ATOM 0 HH TYR A 23 2.743 -11.354 -3.915 1.00 0.00 H new ATOM 421 N ARG A 24 4.063 -3.588 0.628 1.00 0.00 N ATOM 422 CA ARG A 24 4.011 -2.637 1.732 1.00 0.00 C ATOM 423 C ARG A 24 3.624 -1.254 1.221 1.00 0.00 C ATOM 424 O ARG A 24 3.834 -0.248 1.899 1.00 0.00 O ATOM 425 CB ARG A 24 5.370 -2.565 2.428 1.00 0.00 C ATOM 426 CG ARG A 24 5.553 -3.790 3.326 1.00 0.00 C ATOM 427 CD ARG A 24 6.669 -3.519 4.334 1.00 0.00 C ATOM 428 NE ARG A 24 7.502 -2.410 3.879 1.00 0.00 N ATOM 429 CZ ARG A 24 8.327 -2.546 2.844 1.00 0.00 C ATOM 430 NH1 ARG A 24 8.402 -3.687 2.216 1.00 0.00 N ATOM 431 NH2 ARG A 24 9.061 -1.540 2.457 1.00 0.00 N ATOM 0 H ARG A 24 5.003 -3.802 0.295 1.00 0.00 H new ATOM 0 HA ARG A 24 3.260 -2.975 2.445 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.168 -2.523 1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.438 -1.653 3.021 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.623 -4.014 3.848 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.798 -4.664 2.722 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.240 -3.285 5.308 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.279 -4.413 4.461 1.00 0.00 H new ATOM 0 HE ARG A 24 7.451 -1.514 4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.828 -4.474 2.518 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.034 -3.792 1.422 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.003 -0.648 2.948 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.693 -1.645 1.663 1.00 0.00 H new ATOM 445 N LEU A 25 3.059 -1.214 0.020 1.00 0.00 N ATOM 446 CA LEU A 25 2.643 0.050 -0.580 1.00 0.00 C ATOM 447 C LEU A 25 1.888 -0.196 -1.882 1.00 0.00 C ATOM 448 O LEU A 25 2.003 0.578 -2.833 1.00 0.00 O ATOM 449 CB LEU A 25 3.863 0.928 -0.858 1.00 0.00 C ATOM 450 CG LEU A 25 4.952 0.098 -1.544 1.00 0.00 C ATOM 451 CD1 LEU A 25 5.111 0.561 -2.994 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.278 0.289 -0.803 1.00 0.00 C ATOM 0 H LEU A 25 2.879 -2.037 -0.556 1.00 0.00 H new ATOM 0 HA LEU A 25 1.982 0.559 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.581 1.769 -1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.243 1.344 0.075 1.00 0.00 H new ATOM 0 HG LEU A 25 4.671 -0.955 -1.527 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.886 -0.030 -3.482 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.167 0.430 -3.523 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.393 1.614 -3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.055 -0.301 -1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.557 1.343 -0.822 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.168 -0.038 0.231 1.00 0.00 H new ATOM 464 N SER A 26 1.118 -1.275 -1.917 1.00 0.00 N ATOM 465 CA SER A 26 0.349 -1.614 -3.106 1.00 0.00 C ATOM 466 C SER A 26 -0.777 -2.572 -2.746 1.00 0.00 C ATOM 467 O SER A 26 -1.954 -2.220 -2.806 1.00 0.00 O ATOM 468 CB SER A 26 1.260 -2.261 -4.148 1.00 0.00 C ATOM 469 OG SER A 26 1.497 -1.338 -5.203 1.00 0.00 O ATOM 0 H SER A 26 1.010 -1.927 -1.140 1.00 0.00 H new ATOM 0 HA SER A 26 -0.079 -0.701 -3.519 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.204 -2.557 -3.689 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.798 -3.167 -4.539 1.00 0.00 H new ATOM 0 HG SER A 26 1.771 -0.475 -4.827 1.00 0.00 H new ATOM 475 N PHE A 27 -0.400 -3.785 -2.365 1.00 0.00 N ATOM 476 CA PHE A 27 -1.383 -4.792 -1.987 1.00 0.00 C ATOM 477 C PHE A 27 -1.484 -4.891 -0.470 1.00 0.00 C ATOM 478 O PHE A 27 -2.562 -4.729 0.103 1.00 0.00 O ATOM 479 CB PHE A 27 -0.992 -6.153 -2.560 1.00 0.00 C ATOM 480 CG PHE A 27 -0.366 -5.975 -3.922 1.00 0.00 C ATOM 481 CD1 PHE A 27 -0.978 -5.147 -4.871 1.00 0.00 C ATOM 482 CD2 PHE A 27 0.823 -6.642 -4.237 1.00 0.00 C ATOM 483 CE1 PHE A 27 -0.398 -4.986 -6.136 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.403 -6.481 -5.500 1.00 0.00 C ATOM 485 CZ PHE A 27 0.793 -5.653 -6.450 1.00 0.00 C ATOM 0 H PHE A 27 0.570 -4.094 -2.310 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.351 -4.495 -2.391 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.291 -6.652 -1.890 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.872 -6.792 -2.635 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.896 -4.633 -4.628 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.293 -7.282 -3.505 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.869 -4.348 -6.869 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.321 -6.995 -5.742 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.241 -5.529 -7.425 1.00 0.00 H new ATOM 495 N CYS A 28 -0.354 -5.156 0.174 1.00 0.00 N ATOM 496 CA CYS A 28 -0.323 -5.274 1.625 1.00 0.00 C ATOM 497 C CYS A 28 -0.070 -3.910 2.259 1.00 0.00 C ATOM 498 O CYS A 28 0.875 -3.729 3.027 1.00 0.00 O ATOM 499 CB CYS A 28 0.769 -6.264 2.043 1.00 0.00 C ATOM 500 SG CYS A 28 0.023 -7.621 2.980 1.00 0.00 S ATOM 0 H CYS A 28 0.548 -5.292 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.288 -5.644 1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.279 -6.653 1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.521 -5.759 2.649 1.00 0.00 H new ATOM 505 N ARG A 29 -0.927 -2.951 1.930 1.00 0.00 N ATOM 506 CA ARG A 29 -0.786 -1.610 2.475 1.00 0.00 C ATOM 507 C ARG A 29 -1.632 -1.455 3.735 1.00 0.00 C ATOM 508 O ARG A 29 -2.085 -0.359 4.065 1.00 0.00 O ATOM 509 CB ARG A 29 -1.194 -0.555 1.440 1.00 0.00 C ATOM 510 CG ARG A 29 -2.017 -1.195 0.313 1.00 0.00 C ATOM 511 CD ARG A 29 -3.391 -1.617 0.838 1.00 0.00 C ATOM 512 NE ARG A 29 -3.757 -0.827 2.012 1.00 0.00 N ATOM 513 CZ ARG A 29 -4.735 0.077 1.975 1.00 0.00 C ATOM 514 NH1 ARG A 29 -5.419 0.274 0.879 1.00 0.00 N ATOM 515 NH2 ARG A 29 -5.012 0.770 3.047 1.00 0.00 N ATOM 0 H ARG A 29 -1.717 -3.076 1.297 1.00 0.00 H new ATOM 0 HA ARG A 29 0.263 -1.459 2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.776 0.230 1.923 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.304 -0.082 1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.135 -0.488 -0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.490 -2.062 -0.086 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.140 -1.487 0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.379 -2.676 1.095 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.249 -0.972 2.885 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.206 -0.267 0.041 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.166 0.969 0.862 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.481 0.617 3.904 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.759 1.464 3.027 1.00 0.00 H new ATOM 529 N LYS A 30 -1.831 -2.564 4.437 1.00 0.00 N ATOM 530 CA LYS A 30 -2.615 -2.559 5.669 1.00 0.00 C ATOM 531 C LYS A 30 -2.133 -3.669 6.597 1.00 0.00 C ATOM 532 O LYS A 30 -2.108 -3.506 7.817 1.00 0.00 O ATOM 533 CB LYS A 30 -4.106 -2.755 5.367 1.00 0.00 C ATOM 534 CG LYS A 30 -4.292 -3.287 3.944 1.00 0.00 C ATOM 535 CD LYS A 30 -3.841 -4.749 3.877 1.00 0.00 C ATOM 536 CE LYS A 30 -4.905 -5.576 3.154 1.00 0.00 C ATOM 537 NZ LYS A 30 -4.582 -7.025 3.285 1.00 0.00 N ATOM 0 H LYS A 30 -1.461 -3.478 4.176 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.481 -1.593 6.155 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.541 -3.452 6.083 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.635 -1.809 5.481 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.338 -3.205 3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.714 -2.686 3.242 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.888 -4.824 3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.683 -5.139 4.883 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.889 -5.372 3.577 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.946 -5.295 2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.516 -7.453 2.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.673 -7.135 3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.331 -7.500 3.828 1.00 0.00 H new ATOM 551 N THR A 31 -1.740 -4.792 6.005 1.00 0.00 N ATOM 552 CA THR A 31 -1.246 -5.921 6.777 1.00 0.00 C ATOM 553 C THR A 31 0.090 -5.563 7.412 1.00 0.00 C ATOM 554 O THR A 31 0.321 -5.828 8.592 1.00 0.00 O ATOM 555 CB THR A 31 -1.073 -7.138 5.866 1.00 0.00 C ATOM 556 OG1 THR A 31 -1.912 -6.996 4.728 1.00 0.00 O ATOM 557 CG2 THR A 31 -1.456 -8.404 6.627 1.00 0.00 C ATOM 0 H THR A 31 -1.755 -4.942 4.996 1.00 0.00 H new ATOM 0 HA THR A 31 -1.965 -6.160 7.560 1.00 0.00 H new ATOM 0 HB THR A 31 -0.033 -7.210 5.547 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.527 -7.489 3.974 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.332 -9.270 5.977 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.814 -8.511 7.501 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.496 -8.336 6.947 1.00 0.00 H new ATOM 565 N CYS A 32 0.961 -4.949 6.622 1.00 0.00 N ATOM 566 CA CYS A 32 2.269 -4.545 7.117 1.00 0.00 C ATOM 567 C CYS A 32 2.146 -3.274 7.946 1.00 0.00 C ATOM 568 O CYS A 32 3.130 -2.783 8.499 1.00 0.00 O ATOM 569 CB CYS A 32 3.224 -4.304 5.948 1.00 0.00 C ATOM 570 SG CYS A 32 4.349 -5.712 5.791 1.00 0.00 S ATOM 0 H CYS A 32 0.787 -4.721 5.643 1.00 0.00 H new ATOM 0 HA CYS A 32 2.665 -5.344 7.743 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.660 -4.170 5.025 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.791 -3.388 6.110 1.00 0.00 H new ATOM 575 N GLY A 33 0.929 -2.745 8.025 1.00 0.00 N ATOM 576 CA GLY A 33 0.686 -1.528 8.786 1.00 0.00 C ATOM 577 C GLY A 33 1.384 -0.344 8.135 1.00 0.00 C ATOM 578 O GLY A 33 1.811 0.590 8.815 1.00 0.00 O ATOM 0 H GLY A 33 0.102 -3.138 7.574 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.386 -1.338 8.846 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.046 -1.653 9.807 1.00 0.00 H new ATOM 582 N THR A 34 1.502 -0.387 6.811 1.00 0.00 N ATOM 583 CA THR A 34 2.159 0.695 6.084 1.00 0.00 C ATOM 584 C THR A 34 1.218 1.887 5.927 1.00 0.00 C ATOM 585 O THR A 34 1.643 2.977 5.544 1.00 0.00 O ATOM 586 CB THR A 34 2.621 0.203 4.708 1.00 0.00 C ATOM 587 OG1 THR A 34 3.865 0.810 4.389 1.00 0.00 O ATOM 588 CG2 THR A 34 1.587 0.573 3.641 1.00 0.00 C ATOM 0 H THR A 34 1.157 -1.148 6.226 1.00 0.00 H new ATOM 0 HA THR A 34 3.030 1.015 6.656 1.00 0.00 H new ATOM 0 HB THR A 34 2.732 -0.881 4.734 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.118 0.576 3.472 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.926 0.218 2.668 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.631 0.108 3.884 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.467 1.656 3.611 1.00 0.00 H new ATOM 596 N CYS A 35 -0.059 1.672 6.224 1.00 0.00 N ATOM 597 CA CYS A 35 -1.047 2.739 6.110 1.00 0.00 C ATOM 598 C CYS A 35 -2.215 2.495 7.060 1.00 0.00 C ATOM 599 O CYS A 35 -3.246 3.164 6.971 1.00 0.00 O ATOM 600 CB CYS A 35 -1.561 2.818 4.672 1.00 0.00 C ATOM 601 SG CYS A 35 -2.713 4.206 4.518 1.00 0.00 S ATOM 0 H CYS A 35 -0.432 0.778 6.543 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.570 3.682 6.379 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.726 2.946 3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.058 1.887 4.401 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.436 4.292 5.595 1.00 0.00 H new