USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 208 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 24 ASN : amide:sc= 0.847 K(o=1.8,f=-2.2) USER MOD Set 1.2: A 27 LYS NZ :NH3+ -177:sc= 0.994 (180deg=0) USER MOD Set 2.1: A 12 CYS SG : rot 124:sc= 2.77 USER MOD Set 2.2: A 15 CYS SG : rot -39:sc= 2.24 USER MOD Set 2.3: A 17 LYS NZ :NH3+ 136:sc= 1.29 (180deg=-0.195) USER MOD Set 2.4: A 19 TYR OH : rot -143:sc= 0.364 USER MOD Set 2.5: A 28 HIS : no HE2:sc= 1.03 K(o=8.1,f=1.3) USER MOD Set 2.6: A 33 HIS : no HD1:sc= 0.459 K(o=8.1,f=0.92!) USER MOD Single : A 11 HIS : no HE2:sc= 0.858 K(o=0.86,f=-2.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 1.25 (180deg=1.25) USER MOD Single : A 32 MET CE :methyl -173:sc= 0 (180deg=-0.0677) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.657 -4.199 -1.192 1.00 0.00 N ATOM 127 CA HIS A 11 0.470 -4.606 -0.348 1.00 0.00 C ATOM 128 C HIS A 11 1.717 -3.742 -0.594 1.00 0.00 C ATOM 129 O HIS A 11 1.916 -3.210 -1.692 1.00 0.00 O ATOM 130 CB HIS A 11 0.765 -6.105 -0.508 1.00 0.00 C ATOM 131 CG HIS A 11 1.327 -6.491 -1.854 1.00 0.00 C ATOM 132 ND1 HIS A 11 2.648 -6.414 -2.242 1.00 0.00 N ATOM 133 CD2 HIS A 11 0.625 -6.989 -2.920 1.00 0.00 C ATOM 134 CE1 HIS A 11 2.740 -6.843 -3.511 1.00 0.00 C ATOM 135 NE2 HIS A 11 1.528 -7.209 -3.969 1.00 0.00 N ATOM 0 HA HIS A 11 0.180 -4.438 0.689 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.469 -6.409 0.266 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.155 -6.664 -0.339 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.422 -6.087 -1.664 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.438 -7.179 -2.947 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.655 -6.888 -4.083 1.00 0.00 H new ATOM 143 N CYS A 12 2.572 -3.638 0.424 1.00 0.00 N ATOM 144 CA CYS A 12 3.901 -3.044 0.322 1.00 0.00 C ATOM 145 C CYS A 12 4.778 -3.806 -0.690 1.00 0.00 C ATOM 146 O CYS A 12 4.726 -5.038 -0.787 1.00 0.00 O ATOM 147 CB CYS A 12 4.502 -3.012 1.726 1.00 0.00 C ATOM 148 SG CYS A 12 6.130 -2.220 1.661 1.00 0.00 S ATOM 0 H CYS A 12 2.353 -3.973 1.362 1.00 0.00 H new ATOM 0 HA CYS A 12 3.841 -2.026 -0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.845 -2.465 2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.593 -4.025 2.119 1.00 0.00 H new ATOM 0 HG CYS A 12 6.157 -1.216 2.486 1.00 0.00 H new ATOM 153 N ARG A 13 5.603 -3.063 -1.434 1.00 0.00 N ATOM 154 CA ARG A 13 6.566 -3.598 -2.414 1.00 0.00 C ATOM 155 C ARG A 13 7.940 -3.914 -1.802 1.00 0.00 C ATOM 156 O ARG A 13 8.792 -4.485 -2.487 1.00 0.00 O ATOM 157 CB ARG A 13 6.684 -2.635 -3.610 1.00 0.00 C ATOM 158 CG ARG A 13 5.347 -2.448 -4.351 1.00 0.00 C ATOM 159 CD ARG A 13 5.515 -1.665 -5.661 1.00 0.00 C ATOM 160 NE ARG A 13 5.941 -0.268 -5.436 1.00 0.00 N ATOM 161 CZ ARG A 13 6.355 0.585 -6.357 1.00 0.00 C ATOM 162 NH1 ARG A 13 6.428 0.264 -7.619 1.00 0.00 N ATOM 163 NH2 ARG A 13 6.705 1.796 -6.028 1.00 0.00 N ATOM 0 H ARG A 13 5.624 -2.045 -1.373 1.00 0.00 H new ATOM 0 HA ARG A 13 6.178 -4.555 -2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.039 -1.666 -3.259 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.431 -3.015 -4.306 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.913 -3.424 -4.566 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.645 -1.923 -3.703 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.250 -2.168 -6.289 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.572 -1.670 -6.207 1.00 0.00 H new ATOM 0 HE ARG A 13 5.913 0.072 -4.475 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.161 -0.672 -7.923 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.752 0.949 -8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.661 2.093 -5.053 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.023 2.448 -6.745 1.00 0.00 H new ATOM 177 N PHE A 14 8.155 -3.558 -0.531 1.00 0.00 N ATOM 178 CA PHE A 14 9.466 -3.598 0.138 1.00 0.00 C ATOM 179 C PHE A 14 9.479 -4.438 1.430 1.00 0.00 C ATOM 180 O PHE A 14 10.511 -5.033 1.751 1.00 0.00 O ATOM 181 CB PHE A 14 9.906 -2.156 0.424 1.00 0.00 C ATOM 182 CG PHE A 14 9.928 -1.243 -0.791 1.00 0.00 C ATOM 183 CD1 PHE A 14 11.071 -1.189 -1.613 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.803 -0.459 -1.109 1.00 0.00 C ATOM 185 CE1 PHE A 14 11.087 -0.353 -2.744 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.818 0.373 -2.244 1.00 0.00 C ATOM 187 CZ PHE A 14 9.961 0.429 -3.060 1.00 0.00 C ATOM 0 H PHE A 14 7.407 -3.226 0.078 1.00 0.00 H new ATOM 0 HA PHE A 14 10.167 -4.095 -0.533 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.237 -1.728 1.170 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.903 -2.176 0.864 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.936 -1.790 -1.374 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.926 -0.496 -0.480 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.965 -0.311 -3.371 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.951 0.969 -2.488 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.975 1.071 -3.928 1.00 0.00 H new ATOM 197 N CYS A 15 8.349 -4.515 2.151 1.00 0.00 N ATOM 198 CA CYS A 15 8.178 -5.326 3.370 1.00 0.00 C ATOM 199 C CYS A 15 6.881 -6.177 3.400 1.00 0.00 C ATOM 200 O CYS A 15 6.572 -6.818 4.408 1.00 0.00 O ATOM 201 CB CYS A 15 8.418 -4.444 4.609 1.00 0.00 C ATOM 202 SG CYS A 15 7.065 -3.276 4.928 1.00 0.00 S ATOM 0 H CYS A 15 7.505 -4.001 1.896 1.00 0.00 H new ATOM 0 HA CYS A 15 8.942 -6.104 3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.551 -5.083 5.482 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.346 -3.888 4.477 1.00 0.00 H new ATOM 0 HG CYS A 15 6.623 -2.805 3.800 1.00 0.00 H new ATOM 207 N LYS A 16 6.150 -6.222 2.271 1.00 0.00 N ATOM 208 CA LYS A 16 5.006 -7.112 1.960 1.00 0.00 C ATOM 209 C LYS A 16 3.791 -7.058 2.911 1.00 0.00 C ATOM 210 O LYS A 16 2.925 -7.933 2.848 1.00 0.00 O ATOM 211 CB LYS A 16 5.508 -8.548 1.684 1.00 0.00 C ATOM 212 CG LYS A 16 6.525 -8.610 0.527 1.00 0.00 C ATOM 213 CD LYS A 16 7.024 -10.035 0.238 1.00 0.00 C ATOM 214 CE LYS A 16 5.913 -10.952 -0.295 1.00 0.00 C ATOM 215 NZ LYS A 16 6.434 -12.302 -0.630 1.00 0.00 N ATOM 0 H LYS A 16 6.354 -5.594 1.494 1.00 0.00 H new ATOM 0 HA LYS A 16 4.571 -6.699 1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.967 -8.948 2.588 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.657 -9.187 1.449 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.067 -8.202 -0.374 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.378 -7.974 0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.835 -9.992 -0.489 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.437 -10.464 1.151 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.124 -11.041 0.452 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.464 -10.504 -1.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.658 -12.895 -0.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.170 -12.219 -1.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.840 -12.739 0.222 1.00 0.00 H new ATOM 229 N LYS A 17 3.677 -6.026 3.755 1.00 0.00 N ATOM 230 CA LYS A 17 2.511 -5.788 4.629 1.00 0.00 C ATOM 231 C LYS A 17 1.258 -5.429 3.826 1.00 0.00 C ATOM 232 O LYS A 17 1.348 -4.782 2.783 1.00 0.00 O ATOM 233 CB LYS A 17 2.819 -4.685 5.653 1.00 0.00 C ATOM 234 CG LYS A 17 3.943 -5.096 6.617 1.00 0.00 C ATOM 235 CD LYS A 17 4.376 -3.921 7.504 1.00 0.00 C ATOM 236 CE LYS A 17 5.565 -4.273 8.411 1.00 0.00 C ATOM 237 NZ LYS A 17 6.762 -4.693 7.634 1.00 0.00 N ATOM 0 H LYS A 17 4.403 -5.317 3.855 1.00 0.00 H new ATOM 0 HA LYS A 17 2.309 -6.719 5.158 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.105 -3.773 5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.918 -4.456 6.222 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.604 -5.921 7.243 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.799 -5.459 6.047 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.643 -3.073 6.873 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.534 -3.606 8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.818 -3.409 9.026 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.276 -5.075 9.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.609 -4.237 8.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.867 -5.726 7.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.647 -4.410 6.640 1.00 0.00 H new ATOM 251 N LYS A 18 0.090 -5.831 4.332 1.00 0.00 N ATOM 252 CA LYS A 18 -1.233 -5.634 3.710 1.00 0.00 C ATOM 253 C LYS A 18 -1.841 -4.273 4.072 1.00 0.00 C ATOM 254 O LYS A 18 -1.771 -3.852 5.228 1.00 0.00 O ATOM 255 CB LYS A 18 -2.168 -6.768 4.159 1.00 0.00 C ATOM 256 CG LYS A 18 -1.731 -8.150 3.643 1.00 0.00 C ATOM 257 CD LYS A 18 -2.660 -9.248 4.177 1.00 0.00 C ATOM 258 CE LYS A 18 -2.158 -10.632 3.745 1.00 0.00 C ATOM 259 NZ LYS A 18 -3.005 -11.722 4.300 1.00 0.00 N ATOM 0 H LYS A 18 0.031 -6.324 5.223 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.110 -5.652 2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.207 -6.789 5.248 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.178 -6.558 3.808 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.741 -8.156 2.553 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.706 -8.352 3.953 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.708 -9.195 5.265 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.672 -9.089 3.805 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.152 -10.694 2.657 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.129 -10.766 4.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.635 -12.642 3.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.990 -11.678 5.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.982 -11.608 3.963 1.00 0.00 H new ATOM 273 N TYR A 19 -2.486 -3.626 3.100 1.00 0.00 N ATOM 274 CA TYR A 19 -3.197 -2.351 3.250 1.00 0.00 C ATOM 275 C TYR A 19 -4.519 -2.353 2.467 1.00 0.00 C ATOM 276 O TYR A 19 -4.530 -2.425 1.237 1.00 0.00 O ATOM 277 CB TYR A 19 -2.285 -1.200 2.795 1.00 0.00 C ATOM 278 CG TYR A 19 -1.251 -0.801 3.832 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.627 0.060 4.880 1.00 0.00 C ATOM 280 CD2 TYR A 19 0.059 -1.321 3.783 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.710 0.380 5.899 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.981 -1.001 4.800 1.00 0.00 C ATOM 283 CZ TYR A 19 0.593 -0.162 5.869 1.00 0.00 C ATOM 284 OH TYR A 19 1.465 0.104 6.879 1.00 0.00 O ATOM 0 H TYR A 19 -2.530 -3.989 2.148 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.449 -2.210 4.301 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.774 -1.493 1.878 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.900 -0.333 2.554 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.623 0.477 4.902 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.355 -1.964 2.967 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.003 1.039 6.703 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.985 -1.397 4.762 1.00 0.00 H new ATOM 0 HH TYR A 19 2.368 0.205 6.513 1.00 0.00 H new ATOM 294 N SER A 20 -5.646 -2.220 3.168 1.00 0.00 N ATOM 295 CA SER A 20 -6.992 -2.209 2.563 1.00 0.00 C ATOM 296 C SER A 20 -7.306 -0.930 1.767 1.00 0.00 C ATOM 297 O SER A 20 -8.225 -0.923 0.949 1.00 0.00 O ATOM 298 CB SER A 20 -8.056 -2.395 3.655 1.00 0.00 C ATOM 299 OG SER A 20 -7.799 -3.572 4.409 1.00 0.00 O ATOM 0 H SER A 20 -5.657 -2.115 4.183 1.00 0.00 H new ATOM 0 HA SER A 20 -7.010 -3.036 1.853 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.062 -1.528 4.315 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.045 -2.457 3.200 1.00 0.00 H new ATOM 0 HG SER A 20 -8.485 -3.674 5.101 1.00 0.00 H new ATOM 305 N ASP A 21 -6.535 0.143 1.973 1.00 0.00 N ATOM 306 CA ASP A 21 -6.733 1.471 1.381 1.00 0.00 C ATOM 307 C ASP A 21 -5.462 1.971 0.667 1.00 0.00 C ATOM 308 O ASP A 21 -4.363 1.928 1.230 1.00 0.00 O ATOM 309 CB ASP A 21 -7.189 2.423 2.498 1.00 0.00 C ATOM 310 CG ASP A 21 -7.393 3.866 2.025 1.00 0.00 C ATOM 311 OD1 ASP A 21 -7.856 4.077 0.881 1.00 0.00 O ATOM 312 OD2 ASP A 21 -7.086 4.793 2.808 1.00 0.00 O ATOM 0 H ASP A 21 -5.719 0.108 2.584 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.501 1.426 0.609 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.122 2.053 2.922 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.449 2.412 3.298 1.00 0.00 H new ATOM 317 N VAL A 22 -5.601 2.453 -0.574 1.00 0.00 N ATOM 318 CA VAL A 22 -4.470 2.806 -1.455 1.00 0.00 C ATOM 319 C VAL A 22 -3.629 3.951 -0.911 1.00 0.00 C ATOM 320 O VAL A 22 -2.400 3.897 -0.966 1.00 0.00 O ATOM 321 CB VAL A 22 -4.956 3.124 -2.883 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.816 4.394 -3.003 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.786 3.218 -3.870 1.00 0.00 C ATOM 0 H VAL A 22 -6.512 2.613 -1.004 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.825 1.928 -1.489 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.599 2.281 -3.137 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.111 4.537 -4.043 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.707 4.290 -2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.240 5.257 -2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.167 3.443 -4.866 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.106 4.009 -3.554 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.252 2.268 -3.892 1.00 0.00 H new ATOM 333 N LYS A 23 -4.262 4.977 -0.340 1.00 0.00 N ATOM 334 CA LYS A 23 -3.535 6.145 0.162 1.00 0.00 C ATOM 335 C LYS A 23 -2.752 5.820 1.435 1.00 0.00 C ATOM 336 O LYS A 23 -1.636 6.306 1.594 1.00 0.00 O ATOM 337 CB LYS A 23 -4.459 7.368 0.280 1.00 0.00 C ATOM 338 CG LYS A 23 -5.722 7.113 1.111 1.00 0.00 C ATOM 339 CD LYS A 23 -6.633 8.345 1.143 1.00 0.00 C ATOM 340 CE LYS A 23 -8.022 8.037 1.726 1.00 0.00 C ATOM 341 NZ LYS A 23 -7.959 7.417 3.075 1.00 0.00 N ATOM 0 H LYS A 23 -5.273 5.023 -0.214 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.777 6.423 -0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.901 8.191 0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.752 7.688 -0.720 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.268 6.267 0.694 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.440 6.841 2.128 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.159 9.127 1.736 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.746 8.736 0.132 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.599 8.960 1.783 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.554 7.369 1.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.923 7.232 3.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.433 6.522 3.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.477 8.063 3.732 1.00 0.00 H new ATOM 355 N ASN A 24 -3.263 4.922 2.284 1.00 0.00 N ATOM 356 CA ASN A 24 -2.535 4.399 3.446 1.00 0.00 C ATOM 357 C ASN A 24 -1.342 3.511 3.038 1.00 0.00 C ATOM 358 O ASN A 24 -0.285 3.612 3.665 1.00 0.00 O ATOM 359 CB ASN A 24 -3.515 3.691 4.398 1.00 0.00 C ATOM 360 CG ASN A 24 -4.380 4.653 5.206 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.152 5.856 5.272 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.375 4.146 5.894 1.00 0.00 N ATOM 0 H ASN A 24 -4.201 4.534 2.184 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.092 5.236 3.985 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.162 3.033 3.817 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.951 3.059 5.084 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.952 4.751 6.478 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.572 3.146 5.845 1.00 0.00 H new ATOM 369 N LEU A 25 -1.453 2.723 1.958 1.00 0.00 N ATOM 370 CA LEU A 25 -0.292 2.049 1.357 1.00 0.00 C ATOM 371 C LEU A 25 0.743 3.090 0.917 1.00 0.00 C ATOM 372 O LEU A 25 1.914 2.999 1.282 1.00 0.00 O ATOM 373 CB LEU A 25 -0.731 1.152 0.175 1.00 0.00 C ATOM 374 CG LEU A 25 0.397 0.560 -0.702 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.961 1.512 -1.750 1.00 0.00 C ATOM 376 CD2 LEU A 25 1.463 -0.162 0.115 1.00 0.00 C ATOM 0 H LEU A 25 -2.336 2.537 1.482 1.00 0.00 H new ATOM 0 HA LEU A 25 0.170 1.402 2.103 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.321 0.327 0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.392 1.734 -0.467 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.092 -0.209 -1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.745 1.008 -2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.165 1.819 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.376 2.391 -1.257 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.228 -0.557 -0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.919 0.537 0.817 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.005 -0.983 0.667 1.00 0.00 H new ATOM 388 N ILE A 26 0.326 4.095 0.140 1.00 0.00 N ATOM 389 CA ILE A 26 1.281 5.043 -0.446 1.00 0.00 C ATOM 390 C ILE A 26 1.972 5.866 0.661 1.00 0.00 C ATOM 391 O ILE A 26 3.187 6.059 0.611 1.00 0.00 O ATOM 392 CB ILE A 26 0.614 5.908 -1.543 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.282 5.005 -2.754 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.533 7.065 -1.979 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.440 5.696 -3.915 1.00 0.00 C ATOM 0 H ILE A 26 -0.650 4.272 -0.096 1.00 0.00 H new ATOM 0 HA ILE A 26 2.069 4.488 -0.954 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.299 6.348 -1.142 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.211 4.576 -3.131 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.335 4.176 -2.408 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.036 7.654 -2.750 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.750 7.701 -1.121 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.464 6.660 -2.375 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.624 4.974 -4.710 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.390 6.100 -3.564 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.180 6.507 -4.298 1.00 0.00 H new ATOM 407 N LYS A 27 1.237 6.261 1.712 1.00 0.00 N ATOM 408 CA LYS A 27 1.779 6.873 2.942 1.00 0.00 C ATOM 409 C LYS A 27 2.831 5.986 3.618 1.00 0.00 C ATOM 410 O LYS A 27 3.902 6.485 3.959 1.00 0.00 O ATOM 411 CB LYS A 27 0.629 7.175 3.921 1.00 0.00 C ATOM 412 CG LYS A 27 -0.182 8.425 3.533 1.00 0.00 C ATOM 413 CD LYS A 27 -1.577 8.466 4.183 1.00 0.00 C ATOM 414 CE LYS A 27 -1.544 8.364 5.714 1.00 0.00 C ATOM 415 NZ LYS A 27 -2.917 8.266 6.276 1.00 0.00 N ATOM 0 H LYS A 27 0.222 6.162 1.734 1.00 0.00 H new ATOM 0 HA LYS A 27 2.277 7.800 2.658 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.039 6.315 3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.038 7.311 4.922 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.374 9.316 3.824 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.292 8.457 2.449 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.074 9.394 3.900 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.178 7.648 3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.964 7.490 6.010 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.040 9.237 6.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.867 8.250 7.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.477 9.087 5.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.369 7.393 5.938 1.00 0.00 H new ATOM 429 N HIS A 28 2.578 4.681 3.757 1.00 0.00 N ATOM 430 CA HIS A 28 3.558 3.725 4.289 1.00 0.00 C ATOM 431 C HIS A 28 4.837 3.673 3.435 1.00 0.00 C ATOM 432 O HIS A 28 5.939 3.756 3.978 1.00 0.00 O ATOM 433 CB HIS A 28 2.906 2.337 4.427 1.00 0.00 C ATOM 434 CG HIS A 28 3.891 1.230 4.710 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.386 0.876 5.942 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.471 0.400 3.788 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.238 -0.144 5.780 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.350 -0.471 4.469 1.00 0.00 N ATOM 0 H HIS A 28 1.686 4.255 3.504 1.00 0.00 H new ATOM 0 HA HIS A 28 3.868 4.065 5.277 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.169 2.370 5.230 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.367 2.106 3.508 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.145 1.316 6.830 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.288 0.410 2.724 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.764 -0.638 6.583 1.00 0.00 H new ATOM 446 N ILE A 29 4.717 3.602 2.103 1.00 0.00 N ATOM 447 CA ILE A 29 5.879 3.585 1.195 1.00 0.00 C ATOM 448 C ILE A 29 6.677 4.896 1.292 1.00 0.00 C ATOM 449 O ILE A 29 7.901 4.855 1.430 1.00 0.00 O ATOM 450 CB ILE A 29 5.446 3.248 -0.253 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.837 1.825 -0.329 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.630 3.371 -1.231 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.252 1.456 -1.703 1.00 0.00 C ATOM 0 H ILE A 29 3.818 3.555 1.623 1.00 0.00 H new ATOM 0 HA ILE A 29 6.554 2.790 1.510 1.00 0.00 H new ATOM 0 HB ILE A 29 4.684 3.970 -0.545 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.607 1.099 -0.069 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.051 1.739 0.422 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.295 3.128 -2.240 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.014 4.391 -1.211 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.420 2.681 -0.935 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.848 0.444 -1.667 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.457 2.156 -1.960 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.037 1.506 -2.458 1.00 0.00 H new ATOM 465 N ARG A 30 6.005 6.055 1.302 1.00 0.00 N ATOM 466 CA ARG A 30 6.641 7.381 1.427 1.00 0.00 C ATOM 467 C ARG A 30 7.307 7.616 2.789 1.00 0.00 C ATOM 468 O ARG A 30 8.304 8.333 2.859 1.00 0.00 O ATOM 469 CB ARG A 30 5.606 8.480 1.131 1.00 0.00 C ATOM 470 CG ARG A 30 5.248 8.546 -0.362 1.00 0.00 C ATOM 471 CD ARG A 30 4.169 9.604 -0.612 1.00 0.00 C ATOM 472 NE ARG A 30 3.825 9.692 -2.046 1.00 0.00 N ATOM 473 CZ ARG A 30 2.872 10.431 -2.586 1.00 0.00 C ATOM 474 NH1 ARG A 30 2.106 11.206 -1.870 1.00 0.00 N ATOM 475 NH2 ARG A 30 2.667 10.406 -3.871 1.00 0.00 N ATOM 0 H ARG A 30 4.989 6.103 1.223 1.00 0.00 H new ATOM 0 HA ARG A 30 7.446 7.418 0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.703 8.294 1.713 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.999 9.444 1.453 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.138 8.782 -0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.895 7.572 -0.700 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.276 9.359 -0.036 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.519 10.574 -0.260 1.00 0.00 H new ATOM 0 HE ARG A 30 4.381 9.124 -2.685 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.233 11.255 -0.859 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.380 11.763 -2.321 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.244 9.813 -4.468 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.930 10.979 -4.281 1.00 0.00 H new ATOM 489 N ASP A 31 6.794 7.012 3.861 1.00 0.00 N ATOM 490 CA ASP A 31 7.345 7.154 5.217 1.00 0.00 C ATOM 491 C ASP A 31 8.490 6.167 5.524 1.00 0.00 C ATOM 492 O ASP A 31 9.420 6.520 6.253 1.00 0.00 O ATOM 493 CB ASP A 31 6.198 7.018 6.230 1.00 0.00 C ATOM 494 CG ASP A 31 6.633 7.394 7.658 1.00 0.00 C ATOM 495 OD1 ASP A 31 7.034 8.562 7.881 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.527 6.542 8.572 1.00 0.00 O ATOM 0 H ASP A 31 5.976 6.404 3.816 1.00 0.00 H new ATOM 0 HA ASP A 31 7.799 8.142 5.293 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.369 7.657 5.925 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.829 5.992 6.223 1.00 0.00 H new ATOM 501 N MET A 32 8.450 4.950 4.962 1.00 0.00 N ATOM 502 CA MET A 32 9.361 3.847 5.321 1.00 0.00 C ATOM 503 C MET A 32 10.366 3.435 4.230 1.00 0.00 C ATOM 504 O MET A 32 11.418 2.886 4.567 1.00 0.00 O ATOM 505 CB MET A 32 8.535 2.610 5.722 1.00 0.00 C ATOM 506 CG MET A 32 7.648 2.825 6.956 1.00 0.00 C ATOM 507 SD MET A 32 8.523 3.187 8.510 1.00 0.00 S ATOM 508 CE MET A 32 9.381 1.614 8.801 1.00 0.00 C ATOM 0 H MET A 32 7.778 4.699 4.237 1.00 0.00 H new ATOM 0 HA MET A 32 9.959 4.232 6.147 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.906 2.318 4.881 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.214 1.780 5.916 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.962 3.646 6.748 1.00 0.00 H new ATOM 0 HG3 MET A 32 7.041 1.932 7.103 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.860 1.636 9.780 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.662 0.796 8.767 1.00 0.00 H new ATOM 0 HE3 MET A 32 10.137 1.464 8.031 1.00 0.00 H new ATOM 518 N HIS A 33 10.072 3.675 2.945 1.00 0.00 N ATOM 519 CA HIS A 33 10.826 3.094 1.816 1.00 0.00 C ATOM 520 C HIS A 33 11.202 4.082 0.689 1.00 0.00 C ATOM 521 O HIS A 33 11.699 3.655 -0.355 1.00 0.00 O ATOM 522 CB HIS A 33 10.028 1.905 1.252 1.00 0.00 C ATOM 523 CG HIS A 33 9.537 0.918 2.284 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.302 0.217 3.189 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.239 0.540 2.480 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.492 -0.565 3.918 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.208 -0.419 3.517 1.00 0.00 N ATOM 0 H HIS A 33 9.303 4.279 2.654 1.00 0.00 H new ATOM 0 HA HIS A 33 11.787 2.776 2.221 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.169 2.291 0.703 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.654 1.375 0.533 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.383 0.911 1.936 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.819 -1.219 4.713 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.388 -0.901 3.886 1.00 0.00 H new