USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 13 CYS SG : rot -169:sc= -0.156 USER MOD Set 1.2: A 16 CYS SG : rot -168:sc= -2.67 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -5! C(o=-8.5!,f=-18!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.653 K(o=-8.5,f=-15!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -7.63! C(o=-18!,f=-18!) USER MOD Set 2.2: A 23 HIS : no HD1:sc= -10.8! C(o=-18!,f=-23!) USER MOD Single : A 14 SER OG : rot -18:sc= 0.18 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.37 K(o=-0.37,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 122 N HIS A 11 -0.851 -6.340 -5.092 1.00 0.00 N ATOM 123 CA HIS A 11 -0.782 -4.887 -5.195 1.00 0.00 C ATOM 124 C HIS A 11 0.093 -4.305 -4.089 1.00 0.00 C ATOM 125 O HIS A 11 0.413 -4.986 -3.115 1.00 0.00 O ATOM 126 CB HIS A 11 -2.184 -4.282 -5.123 1.00 0.00 C ATOM 127 CG HIS A 11 -2.889 -4.244 -6.444 1.00 0.00 C ATOM 128 ND1 HIS A 11 -2.837 -3.160 -7.294 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.664 -5.167 -7.060 1.00 0.00 C ATOM 130 CE1 HIS A 11 -3.551 -3.417 -8.376 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.063 -4.629 -8.259 1.00 0.00 N ATOM 0 HA HIS A 11 -0.336 -4.637 -6.157 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.783 -4.857 -4.417 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.113 -3.268 -4.729 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.921 -6.145 -6.679 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.692 -2.750 -9.213 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.658 -5.090 -8.947 1.00 0.00 H new ATOM 139 N GLU A 12 0.478 -3.042 -4.247 1.00 0.00 N ATOM 140 CA GLU A 12 1.317 -2.370 -3.262 1.00 0.00 C ATOM 141 C GLU A 12 1.137 -0.857 -3.336 1.00 0.00 C ATOM 142 O GLU A 12 0.559 -0.334 -4.289 1.00 0.00 O ATOM 143 CB GLU A 12 2.788 -2.732 -3.481 1.00 0.00 C ATOM 144 CG GLU A 12 3.433 -1.982 -4.635 1.00 0.00 C ATOM 145 CD GLU A 12 2.909 -2.429 -5.986 1.00 0.00 C ATOM 146 OE1 GLU A 12 2.705 -3.647 -6.170 1.00 0.00 O ATOM 147 OE2 GLU A 12 2.704 -1.560 -6.860 1.00 0.00 O ATOM 0 H GLU A 12 0.222 -2.464 -5.048 1.00 0.00 H new ATOM 0 HA GLU A 12 1.011 -2.706 -2.271 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.345 -2.524 -2.567 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.866 -3.803 -3.666 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.253 -0.914 -4.515 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.512 -2.129 -4.601 1.00 0.00 H new ATOM 154 N CYS A 13 1.636 -0.158 -2.322 1.00 0.00 N ATOM 155 CA CYS A 13 1.531 1.295 -2.269 1.00 0.00 C ATOM 156 C CYS A 13 2.451 1.945 -3.299 1.00 0.00 C ATOM 157 O CYS A 13 3.312 1.286 -3.881 1.00 0.00 O ATOM 158 CB CYS A 13 1.878 1.802 -0.867 1.00 0.00 C ATOM 159 SG CYS A 13 1.339 3.511 -0.540 1.00 0.00 S ATOM 0 H CYS A 13 2.117 -0.575 -1.525 1.00 0.00 H new ATOM 0 HA CYS A 13 0.502 1.569 -2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.422 1.141 -0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.957 1.739 -0.726 1.00 0.00 H new ATOM 0 HG CYS A 13 1.866 3.927 0.573 1.00 0.00 H new ATOM 164 N SER A 14 2.262 3.242 -3.518 1.00 0.00 N ATOM 165 CA SER A 14 3.071 3.981 -4.480 1.00 0.00 C ATOM 166 C SER A 14 3.986 4.974 -3.770 1.00 0.00 C ATOM 167 O SER A 14 4.940 5.484 -4.357 1.00 0.00 O ATOM 168 CB SER A 14 2.173 4.719 -5.474 1.00 0.00 C ATOM 169 OG SER A 14 2.942 5.380 -6.464 1.00 0.00 O ATOM 0 H SER A 14 1.555 3.803 -3.042 1.00 0.00 H new ATOM 0 HA SER A 14 3.690 3.266 -5.022 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.493 4.012 -5.949 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.557 5.445 -4.943 1.00 0.00 H new ATOM 0 HG SER A 14 3.866 5.475 -6.151 1.00 0.00 H new ATOM 175 N GLU A 15 3.688 5.244 -2.503 1.00 0.00 N ATOM 176 CA GLU A 15 4.483 6.176 -1.713 1.00 0.00 C ATOM 177 C GLU A 15 5.543 5.437 -0.902 1.00 0.00 C ATOM 178 O GLU A 15 6.688 5.879 -0.807 1.00 0.00 O ATOM 179 CB GLU A 15 3.581 6.984 -0.777 1.00 0.00 C ATOM 180 CG GLU A 15 2.636 7.925 -1.505 1.00 0.00 C ATOM 181 CD GLU A 15 3.368 8.949 -2.351 1.00 0.00 C ATOM 182 OE1 GLU A 15 3.917 8.563 -3.405 1.00 0.00 O ATOM 183 OE2 GLU A 15 3.393 10.134 -1.960 1.00 0.00 O ATOM 0 H GLU A 15 2.902 4.830 -2.002 1.00 0.00 H new ATOM 0 HA GLU A 15 4.986 6.857 -2.400 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.996 6.296 -0.166 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.204 7.564 -0.096 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.969 7.343 -2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.011 8.441 -0.776 1.00 0.00 H new ATOM 190 N CYS A 16 5.153 4.308 -0.319 1.00 0.00 N ATOM 191 CA CYS A 16 6.067 3.507 0.485 1.00 0.00 C ATOM 192 C CYS A 16 6.394 2.190 -0.214 1.00 0.00 C ATOM 193 O CYS A 16 7.326 1.485 0.173 1.00 0.00 O ATOM 194 CB CYS A 16 5.460 3.229 1.862 1.00 0.00 C ATOM 195 SG CYS A 16 3.806 2.466 1.805 1.00 0.00 S ATOM 0 H CYS A 16 4.209 3.928 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 16 6.991 4.072 0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.131 2.575 2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.397 4.166 2.416 1.00 0.00 H new ATOM 0 HG CYS A 16 3.271 2.500 2.989 1.00 0.00 H new ATOM 200 N ARG A 17 5.621 1.866 -1.245 1.00 0.00 N ATOM 201 CA ARG A 17 5.827 0.634 -1.997 1.00 0.00 C ATOM 202 C ARG A 17 5.614 -0.588 -1.109 1.00 0.00 C ATOM 203 O ARG A 17 6.359 -1.565 -1.189 1.00 0.00 O ATOM 204 CB ARG A 17 7.236 0.605 -2.593 1.00 0.00 C ATOM 205 CG ARG A 17 7.553 1.808 -3.466 1.00 0.00 C ATOM 206 CD ARG A 17 6.566 1.937 -4.616 1.00 0.00 C ATOM 207 NE ARG A 17 7.121 2.700 -5.731 1.00 0.00 N ATOM 208 CZ ARG A 17 8.006 2.207 -6.591 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.433 0.959 -6.465 1.00 0.00 N ATOM 210 NH2 ARG A 17 8.464 2.964 -7.580 1.00 0.00 N ATOM 0 H ARG A 17 4.846 2.439 -1.579 1.00 0.00 H new ATOM 0 HA ARG A 17 5.097 0.605 -2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.963 0.553 -1.783 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.353 -0.303 -3.184 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.529 2.714 -2.861 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.564 1.715 -3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.282 0.944 -4.963 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.657 2.423 -4.261 1.00 0.00 H new ATOM 0 HE ARG A 17 6.812 3.664 -5.856 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.082 0.374 -5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.112 0.583 -7.127 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.137 3.925 -7.680 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.143 2.585 -8.240 1.00 0.00 H new ATOM 224 N LYS A 18 4.592 -0.526 -0.262 1.00 0.00 N ATOM 225 CA LYS A 18 4.278 -1.627 0.641 1.00 0.00 C ATOM 226 C LYS A 18 3.239 -2.558 0.025 1.00 0.00 C ATOM 227 O LYS A 18 2.262 -2.106 -0.573 1.00 0.00 O ATOM 228 CB LYS A 18 3.765 -1.086 1.978 1.00 0.00 C ATOM 229 CG LYS A 18 4.864 -0.843 2.998 1.00 0.00 C ATOM 230 CD LYS A 18 4.349 -0.069 4.199 1.00 0.00 C ATOM 231 CE LYS A 18 5.425 0.094 5.261 1.00 0.00 C ATOM 232 NZ LYS A 18 6.267 1.298 5.019 1.00 0.00 N ATOM 0 H LYS A 18 3.967 0.276 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 18 5.192 -2.195 0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.232 -0.152 1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.045 -1.791 2.393 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.273 -1.798 3.328 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.680 -0.291 2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.001 0.913 3.878 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.490 -0.587 4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.957 0.169 6.243 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.057 -0.794 5.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.988 1.373 5.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.734 1.215 4.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.668 2.148 5.030 1.00 0.00 H new ATOM 246 N THR A 19 3.456 -3.861 0.174 1.00 0.00 N ATOM 247 CA THR A 19 2.538 -4.855 -0.367 1.00 0.00 C ATOM 248 C THR A 19 1.358 -5.083 0.571 1.00 0.00 C ATOM 249 O THR A 19 1.449 -4.828 1.772 1.00 0.00 O ATOM 250 CB THR A 19 3.249 -6.199 -0.616 1.00 0.00 C ATOM 251 OG1 THR A 19 3.748 -6.725 0.619 1.00 0.00 O ATOM 252 CG2 THR A 19 4.395 -6.031 -1.602 1.00 0.00 C ATOM 0 H THR A 19 4.260 -4.252 0.665 1.00 0.00 H new ATOM 0 HA THR A 19 2.173 -4.464 -1.317 1.00 0.00 H new ATOM 0 HB THR A 19 2.525 -6.895 -1.041 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.197 -7.580 0.453 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.882 -6.993 -1.762 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.007 -5.658 -2.550 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.118 -5.321 -1.202 1.00 0.00 H new ATOM 260 N PHE A 20 0.252 -5.566 0.015 1.00 0.00 N ATOM 261 CA PHE A 20 -0.947 -5.828 0.803 1.00 0.00 C ATOM 262 C PHE A 20 -1.647 -7.096 0.323 1.00 0.00 C ATOM 263 O PHE A 20 -1.944 -7.244 -0.862 1.00 0.00 O ATOM 264 CB PHE A 20 -1.908 -4.640 0.720 1.00 0.00 C ATOM 265 CG PHE A 20 -1.349 -3.375 1.307 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.411 -2.628 0.612 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.761 -2.933 2.554 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.105 -1.464 1.149 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.249 -1.770 3.096 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.314 -1.035 2.393 1.00 0.00 C ATOM 0 H PHE A 20 0.161 -5.784 -0.977 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.645 -5.971 1.841 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.166 -4.464 -0.324 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.833 -4.894 1.238 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.079 -2.960 -0.361 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.491 -3.504 3.109 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.835 -0.891 0.597 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.579 -1.436 4.068 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.089 -0.126 2.816 1.00 0.00 H new ATOM 280 N SER A 21 -1.906 -8.010 1.253 1.00 0.00 N ATOM 281 CA SER A 21 -2.567 -9.268 0.925 1.00 0.00 C ATOM 282 C SER A 21 -3.745 -9.034 -0.016 1.00 0.00 C ATOM 283 O SER A 21 -3.926 -9.760 -0.994 1.00 0.00 O ATOM 284 CB SER A 21 -3.048 -9.963 2.200 1.00 0.00 C ATOM 285 OG SER A 21 -3.188 -11.359 1.999 1.00 0.00 O ATOM 0 H SER A 21 -1.668 -7.903 2.239 1.00 0.00 H new ATOM 0 HA SER A 21 -1.844 -9.909 0.421 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.340 -9.778 3.008 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.003 -9.540 2.510 1.00 0.00 H new ATOM 0 HG SER A 21 -3.495 -11.780 2.829 1.00 0.00 H new ATOM 291 N PHE A 22 -4.543 -8.016 0.287 1.00 0.00 N ATOM 292 CA PHE A 22 -5.704 -7.686 -0.530 1.00 0.00 C ATOM 293 C PHE A 22 -5.665 -6.223 -0.965 1.00 0.00 C ATOM 294 O PHE A 22 -5.431 -5.328 -0.153 1.00 0.00 O ATOM 295 CB PHE A 22 -6.995 -7.965 0.244 1.00 0.00 C ATOM 296 CG PHE A 22 -6.983 -9.277 0.975 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.038 -10.474 0.278 1.00 0.00 C ATOM 298 CD2 PHE A 22 -6.918 -9.314 2.358 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.028 -11.682 0.948 1.00 0.00 C ATOM 300 CE2 PHE A 22 -6.907 -10.520 3.034 1.00 0.00 C ATOM 301 CZ PHE A 22 -6.962 -11.705 2.328 1.00 0.00 C ATOM 0 H PHE A 22 -4.407 -7.405 1.093 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.680 -8.313 -1.421 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.161 -7.160 0.960 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.835 -7.952 -0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.089 -10.462 -0.801 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.875 -8.390 2.915 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.072 -12.608 0.394 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.855 -10.535 4.113 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.953 -12.649 2.853 1.00 0.00 H new ATOM 311 N HIS A 23 -5.896 -5.989 -2.253 1.00 0.00 N ATOM 312 CA HIS A 23 -5.888 -4.636 -2.797 1.00 0.00 C ATOM 313 C HIS A 23 -6.780 -3.713 -1.973 1.00 0.00 C ATOM 314 O HIS A 23 -6.357 -2.635 -1.555 1.00 0.00 O ATOM 315 CB HIS A 23 -6.353 -4.647 -4.254 1.00 0.00 C ATOM 316 CG HIS A 23 -6.063 -3.372 -4.985 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.622 -3.337 -6.291 1.00 0.00 N ATOM 318 CD2 HIS A 23 -6.154 -2.082 -4.585 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.453 -2.081 -6.662 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.770 -1.299 -5.646 1.00 0.00 N ATOM 0 H HIS A 23 -6.091 -6.718 -2.939 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.866 -4.259 -2.752 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.869 -5.473 -4.775 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.426 -4.837 -4.283 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.470 -1.733 -3.613 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.113 -1.749 -7.632 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.735 -0.280 -5.649 1.00 0.00 H new ATOM 328 N SER A 24 -8.016 -4.143 -1.743 1.00 0.00 N ATOM 329 CA SER A 24 -8.970 -3.353 -0.972 1.00 0.00 C ATOM 330 C SER A 24 -8.273 -2.632 0.178 1.00 0.00 C ATOM 331 O SER A 24 -8.508 -1.447 0.413 1.00 0.00 O ATOM 332 CB SER A 24 -10.084 -4.249 -0.427 1.00 0.00 C ATOM 333 OG SER A 24 -10.729 -4.954 -1.474 1.00 0.00 O ATOM 0 H SER A 24 -8.381 -5.034 -2.079 1.00 0.00 H new ATOM 0 HA SER A 24 -9.406 -2.606 -1.635 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.668 -4.957 0.290 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.813 -3.642 0.110 1.00 0.00 H new ATOM 0 HG SER A 24 -11.436 -5.521 -1.100 1.00 0.00 H new ATOM 339 N GLN A 25 -7.416 -3.357 0.890 1.00 0.00 N ATOM 340 CA GLN A 25 -6.686 -2.787 2.016 1.00 0.00 C ATOM 341 C GLN A 25 -5.736 -1.689 1.549 1.00 0.00 C ATOM 342 O GLN A 25 -5.759 -0.572 2.068 1.00 0.00 O ATOM 343 CB GLN A 25 -5.903 -3.878 2.748 1.00 0.00 C ATOM 344 CG GLN A 25 -6.767 -4.749 3.645 1.00 0.00 C ATOM 345 CD GLN A 25 -6.000 -5.312 4.826 1.00 0.00 C ATOM 346 OE1 GLN A 25 -5.593 -6.474 4.820 1.00 0.00 O ATOM 347 NE2 GLN A 25 -5.799 -4.488 5.848 1.00 0.00 N ATOM 0 H GLN A 25 -7.210 -4.339 0.707 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.411 -2.348 2.702 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.404 -4.510 2.014 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.123 -3.412 3.350 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.611 -4.163 4.010 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.179 -5.571 3.059 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.154 -3.533 5.810 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.289 -4.811 6.671 1.00 0.00 H new ATOM 356 N LEU A 26 -4.902 -2.013 0.567 1.00 0.00 N ATOM 357 CA LEU A 26 -3.943 -1.054 0.030 1.00 0.00 C ATOM 358 C LEU A 26 -4.576 0.326 -0.115 1.00 0.00 C ATOM 359 O LEU A 26 -4.171 1.279 0.551 1.00 0.00 O ATOM 360 CB LEU A 26 -3.419 -1.532 -1.325 1.00 0.00 C ATOM 361 CG LEU A 26 -2.746 -0.471 -2.197 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.557 0.140 -1.471 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.311 -1.070 -3.526 1.00 0.00 C ATOM 0 H LEU A 26 -4.870 -2.932 0.126 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.110 -0.980 0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.705 -2.338 -1.152 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.252 -1.958 -1.884 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.469 0.319 -2.397 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.090 0.893 -2.106 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.896 0.606 -0.546 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.832 -0.640 -1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.834 -0.301 -4.133 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.604 -1.880 -3.346 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.183 -1.459 -4.052 1.00 0.00 H new ATOM 375 N VAL A 27 -5.574 0.425 -0.988 1.00 0.00 N ATOM 376 CA VAL A 27 -6.265 1.688 -1.217 1.00 0.00 C ATOM 377 C VAL A 27 -6.480 2.443 0.089 1.00 0.00 C ATOM 378 O VAL A 27 -6.320 3.662 0.147 1.00 0.00 O ATOM 379 CB VAL A 27 -7.629 1.465 -1.899 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.242 2.794 -2.313 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.480 0.540 -3.097 1.00 0.00 C ATOM 0 H VAL A 27 -5.921 -0.354 -1.548 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.630 2.281 -1.875 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.301 0.990 -1.184 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.205 2.617 -2.793 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.385 3.419 -1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.576 3.300 -3.012 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.453 0.393 -3.567 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.793 0.985 -3.817 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.088 -0.422 -2.767 1.00 0.00 H new ATOM 391 N ILE A 28 -6.843 1.710 1.137 1.00 0.00 N ATOM 392 CA ILE A 28 -7.078 2.311 2.444 1.00 0.00 C ATOM 393 C ILE A 28 -5.792 2.894 3.020 1.00 0.00 C ATOM 394 O ILE A 28 -5.792 3.989 3.584 1.00 0.00 O ATOM 395 CB ILE A 28 -7.655 1.286 3.439 1.00 0.00 C ATOM 396 CG1 ILE A 28 -8.923 0.647 2.868 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.946 1.952 4.775 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.299 -0.654 3.542 1.00 0.00 C ATOM 0 H ILE A 28 -6.981 0.700 1.106 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.803 3.111 2.298 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.916 0.501 3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.750 1.350 2.966 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.782 0.467 1.802 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.353 1.215 5.468 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.024 2.364 5.184 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.670 2.754 4.632 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.207 -1.050 3.087 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.489 -1.373 3.422 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.473 -0.477 4.603 1.00 0.00 H new ATOM 410 N HIS A 29 -4.697 2.156 2.874 1.00 0.00 N ATOM 411 CA HIS A 29 -3.402 2.601 3.378 1.00 0.00 C ATOM 412 C HIS A 29 -2.978 3.905 2.709 1.00 0.00 C ATOM 413 O HIS A 29 -2.686 4.892 3.383 1.00 0.00 O ATOM 414 CB HIS A 29 -2.342 1.524 3.142 1.00 0.00 C ATOM 415 CG HIS A 29 -0.938 2.036 3.236 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.163 1.905 4.370 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.167 2.681 2.329 1.00 0.00 C ATOM 418 CE1 HIS A 29 1.021 2.448 4.157 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.045 2.926 2.926 1.00 0.00 N ATOM 0 H HIS A 29 -4.680 1.247 2.411 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.497 2.777 4.449 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.478 0.725 3.871 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.495 1.085 2.156 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.452 2.952 1.323 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.832 2.494 4.868 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.836 3.400 2.490 1.00 0.00 H new ATOM 427 N GLN A 30 -2.946 3.900 1.380 1.00 0.00 N ATOM 428 CA GLN A 30 -2.555 5.082 0.621 1.00 0.00 C ATOM 429 C GLN A 30 -3.064 6.353 1.294 1.00 0.00 C ATOM 430 O GLN A 30 -2.451 7.414 1.182 1.00 0.00 O ATOM 431 CB GLN A 30 -3.093 4.997 -0.808 1.00 0.00 C ATOM 432 CG GLN A 30 -2.451 3.894 -1.635 1.00 0.00 C ATOM 433 CD GLN A 30 -2.921 3.897 -3.076 1.00 0.00 C ATOM 434 OE1 GLN A 30 -3.296 4.938 -3.617 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.902 2.729 -3.707 1.00 0.00 N ATOM 0 H GLN A 30 -3.186 3.091 0.807 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.466 5.120 0.590 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.170 4.833 -0.773 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.932 5.953 -1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.367 4.010 -1.610 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.679 2.928 -1.184 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.583 1.891 -3.220 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.206 2.669 -4.679 1.00 0.00 H new ATOM 444 N ARG A 31 -4.190 6.237 1.991 1.00 0.00 N ATOM 445 CA ARG A 31 -4.782 7.377 2.680 1.00 0.00 C ATOM 446 C ARG A 31 -3.778 8.017 3.636 1.00 0.00 C ATOM 447 O ARG A 31 -3.474 9.205 3.528 1.00 0.00 O ATOM 448 CB ARG A 31 -6.030 6.943 3.451 1.00 0.00 C ATOM 449 CG ARG A 31 -7.124 6.369 2.565 1.00 0.00 C ATOM 450 CD ARG A 31 -8.279 5.824 3.389 1.00 0.00 C ATOM 451 NE ARG A 31 -9.437 5.499 2.561 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.302 6.405 2.118 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.140 7.685 2.423 1.00 0.00 N ATOM 454 NH2 ARG A 31 -11.331 6.031 1.369 1.00 0.00 N ATOM 0 H ARG A 31 -4.710 5.365 2.093 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.065 8.115 1.930 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.747 6.197 4.194 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.427 7.800 3.995 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.490 7.142 1.890 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.711 5.574 1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.954 4.931 3.923 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.566 6.559 4.141 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.590 4.523 2.309 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.350 7.976 2.999 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.805 8.379 2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.459 5.047 1.133 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.994 6.727 1.029 1.00 0.00 H new ATOM 468 N ILE A 32 -3.268 7.221 4.569 1.00 0.00 N ATOM 469 CA ILE A 32 -2.299 7.709 5.542 1.00 0.00 C ATOM 470 C ILE A 32 -1.373 8.749 4.922 1.00 0.00 C ATOM 471 O ILE A 32 -0.942 9.690 5.589 1.00 0.00 O ATOM 472 CB ILE A 32 -1.450 6.559 6.117 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.380 6.134 5.109 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.337 5.379 6.486 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.480 4.986 5.590 1.00 0.00 C ATOM 0 H ILE A 32 -3.510 6.235 4.672 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.868 8.169 6.350 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.952 6.910 7.021 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.865 5.848 4.175 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.259 6.989 4.888 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.723 4.575 6.891 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.065 5.691 7.235 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.859 5.025 5.597 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.216 4.738 4.826 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.993 5.275 6.507 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.149 4.117 5.784 1.00 0.00 H new ATOM 487 N HIS A 33 -1.071 8.574 3.639 1.00 0.00 N ATOM 488 CA HIS A 33 -0.197 9.499 2.926 1.00 0.00 C ATOM 489 C HIS A 33 -0.965 10.742 2.487 1.00 0.00 C ATOM 490 O HIS A 33 -0.636 11.861 2.883 1.00 0.00 O ATOM 491 CB HIS A 33 0.424 8.812 1.709 1.00 0.00 C ATOM 492 CG HIS A 33 1.192 7.572 2.049 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.237 7.557 2.949 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.062 6.301 1.604 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.717 6.330 3.042 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.021 5.548 2.236 1.00 0.00 N ATOM 0 H HIS A 33 -1.419 7.800 3.072 1.00 0.00 H new ATOM 0 HA HIS A 33 0.598 9.806 3.605 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.366 8.558 1.003 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.088 9.514 1.205 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.585 8.367 3.462 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.339 5.945 0.885 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.539 6.019 3.670 1.00 0.00 H new