USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 15 CYS SG : rot 169:sc= 0.444 USER MOD Set 1.2: A 18 CYS SG : rot -62:sc= -1.06 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.0916 K(o=-0.71,f=-2.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.13) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 133:sc= -0.609 (180deg=-1.59!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.435 X(o=-0.44,f=-0.66) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -0.940 13.004 -4.001 1.00 0.00 N ATOM 126 CA PRO A 12 -0.790 12.444 -2.654 1.00 0.00 C ATOM 127 C PRO A 12 -1.245 10.990 -2.577 1.00 0.00 C ATOM 128 O PRO A 12 -0.766 10.223 -1.742 1.00 0.00 O ATOM 129 CB PRO A 12 -1.694 13.333 -1.798 1.00 0.00 C ATOM 130 CG PRO A 12 -2.712 13.865 -2.747 1.00 0.00 C ATOM 131 CD PRO A 12 -2.009 14.014 -4.067 1.00 0.00 C ATOM 0 HA PRO A 12 0.251 12.434 -2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.161 12.764 -0.994 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.129 14.139 -1.331 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.560 13.185 -2.831 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.104 14.822 -2.403 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.683 13.831 -4.904 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.605 15.018 -4.196 1.00 0.00 H new ATOM 139 N TYR A 13 -2.172 10.618 -3.453 1.00 0.00 N ATOM 140 CA TYR A 13 -2.693 9.257 -3.482 1.00 0.00 C ATOM 141 C TYR A 13 -2.174 8.501 -4.701 1.00 0.00 C ATOM 142 O TYR A 13 -2.652 8.697 -5.818 1.00 0.00 O ATOM 143 CB TYR A 13 -4.223 9.274 -3.492 1.00 0.00 C ATOM 144 CG TYR A 13 -4.824 10.237 -2.493 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.865 9.929 -1.139 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.350 11.456 -2.904 1.00 0.00 C ATOM 147 CE1 TYR A 13 -5.415 10.805 -0.224 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.899 12.339 -1.995 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.930 12.009 -0.656 1.00 0.00 C ATOM 150 OH TYR A 13 -6.477 12.885 0.253 1.00 0.00 O ATOM 0 H TYR A 13 -2.578 11.240 -4.152 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.348 8.744 -2.584 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.569 9.538 -4.492 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.591 8.270 -3.282 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.460 8.988 -0.796 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.329 11.717 -3.952 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.442 10.548 0.825 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.302 13.283 -2.331 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.793 13.686 -0.214 1.00 0.00 H new ATOM 160 N GLY A 14 -1.191 7.634 -4.478 1.00 0.00 N ATOM 161 CA GLY A 14 -0.623 6.860 -5.566 1.00 0.00 C ATOM 162 C GLY A 14 -0.458 5.395 -5.212 1.00 0.00 C ATOM 163 O GLY A 14 -0.188 5.054 -4.060 1.00 0.00 O ATOM 0 H GLY A 14 -0.778 7.454 -3.563 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.263 6.948 -6.444 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.347 7.277 -5.836 1.00 0.00 H new ATOM 167 N CYS A 15 -0.622 4.526 -6.203 1.00 0.00 N ATOM 168 CA CYS A 15 -0.492 3.090 -5.991 1.00 0.00 C ATOM 169 C CYS A 15 0.953 2.640 -6.185 1.00 0.00 C ATOM 170 O CYS A 15 1.680 3.190 -7.011 1.00 0.00 O ATOM 171 CB CYS A 15 -1.408 2.327 -6.950 1.00 0.00 C ATOM 172 SG CYS A 15 -1.554 0.549 -6.583 1.00 0.00 S ATOM 0 H CYS A 15 -0.845 4.792 -7.162 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.788 2.871 -4.965 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.401 2.776 -6.921 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.033 2.448 -7.966 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.517 0.037 -7.291 1.00 0.00 H new ATOM 177 N SER A 16 1.362 1.635 -5.417 1.00 0.00 N ATOM 178 CA SER A 16 2.721 1.112 -5.501 1.00 0.00 C ATOM 179 C SER A 16 2.798 -0.044 -6.493 1.00 0.00 C ATOM 180 O SER A 16 3.652 -0.059 -7.379 1.00 0.00 O ATOM 181 CB SER A 16 3.198 0.650 -4.123 1.00 0.00 C ATOM 182 OG SER A 16 4.610 0.716 -4.023 1.00 0.00 O ATOM 0 H SER A 16 0.772 1.167 -4.730 1.00 0.00 H new ATOM 0 HA SER A 16 3.371 1.913 -5.853 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.746 1.273 -3.351 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.865 -0.372 -3.943 1.00 0.00 H new ATOM 0 HG SER A 16 4.889 0.417 -3.132 1.00 0.00 H new ATOM 188 N GLN A 17 1.899 -1.011 -6.337 1.00 0.00 N ATOM 189 CA GLN A 17 1.866 -2.172 -7.218 1.00 0.00 C ATOM 190 C GLN A 17 1.985 -1.750 -8.679 1.00 0.00 C ATOM 191 O GLN A 17 2.647 -2.415 -9.476 1.00 0.00 O ATOM 192 CB GLN A 17 0.572 -2.961 -7.007 1.00 0.00 C ATOM 193 CG GLN A 17 0.519 -3.697 -5.678 1.00 0.00 C ATOM 194 CD GLN A 17 1.577 -4.776 -5.565 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.568 -5.752 -6.316 1.00 0.00 O ATOM 196 NE2 GLN A 17 2.498 -4.607 -4.623 1.00 0.00 N ATOM 0 H GLN A 17 1.184 -1.013 -5.609 1.00 0.00 H new ATOM 0 HA GLN A 17 2.716 -2.808 -6.972 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.275 -2.277 -7.068 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.459 -3.682 -7.817 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.647 -2.982 -4.866 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.467 -4.146 -5.555 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.468 -3.783 -4.022 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.235 -5.301 -4.500 1.00 0.00 H new ATOM 205 N CYS A 18 1.340 -0.641 -9.024 1.00 0.00 N ATOM 206 CA CYS A 18 1.373 -0.130 -10.389 1.00 0.00 C ATOM 207 C CYS A 18 1.867 1.314 -10.418 1.00 0.00 C ATOM 208 O CYS A 18 2.237 1.875 -9.386 1.00 0.00 O ATOM 209 CB CYS A 18 -0.016 -0.218 -11.022 1.00 0.00 C ATOM 210 SG CYS A 18 -1.236 0.929 -10.303 1.00 0.00 S ATOM 0 H CYS A 18 0.788 -0.079 -8.377 1.00 0.00 H new ATOM 0 HA CYS A 18 2.066 -0.744 -10.964 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.070 -0.017 -12.090 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.387 -1.238 -10.918 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.408 0.647 -9.046 1.00 0.00 H new ATOM 215 N ALA A 19 1.869 1.909 -11.606 1.00 0.00 N ATOM 216 CA ALA A 19 2.315 3.288 -11.769 1.00 0.00 C ATOM 217 C ALA A 19 1.134 4.221 -12.013 1.00 0.00 C ATOM 218 O ALA A 19 1.246 5.202 -12.748 1.00 0.00 O ATOM 219 CB ALA A 19 3.314 3.388 -12.912 1.00 0.00 C ATOM 0 H ALA A 19 1.567 1.458 -12.470 1.00 0.00 H new ATOM 0 HA ALA A 19 2.804 3.597 -10.845 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.638 4.423 -13.022 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.177 2.758 -12.697 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.843 3.055 -13.837 1.00 0.00 H new ATOM 225 N LYS A 20 0.002 3.910 -11.391 1.00 0.00 N ATOM 226 CA LYS A 20 -1.201 4.721 -11.539 1.00 0.00 C ATOM 227 C LYS A 20 -1.485 5.510 -10.265 1.00 0.00 C ATOM 228 O LYS A 20 -1.531 4.947 -9.170 1.00 0.00 O ATOM 229 CB LYS A 20 -2.400 3.833 -11.880 1.00 0.00 C ATOM 230 CG LYS A 20 -2.241 3.071 -13.184 1.00 0.00 C ATOM 231 CD LYS A 20 -3.556 2.457 -13.635 1.00 0.00 C ATOM 232 CE LYS A 20 -3.743 1.059 -13.066 1.00 0.00 C ATOM 233 NZ LYS A 20 -3.110 0.021 -13.925 1.00 0.00 N ATOM 0 H LYS A 20 -0.108 3.101 -10.779 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.036 5.427 -12.353 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.556 3.121 -11.070 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.295 4.452 -11.937 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.869 3.744 -13.957 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.496 2.286 -13.059 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.383 3.093 -13.319 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.584 2.415 -14.724 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.313 1.014 -12.065 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.808 0.847 -12.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.260 -0.918 -13.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.538 0.047 -14.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.090 0.208 -14.000 1.00 0.00 H new ATOM 247 N THR A 21 -1.677 6.817 -10.414 1.00 0.00 N ATOM 248 CA THR A 21 -1.958 7.683 -9.276 1.00 0.00 C ATOM 249 C THR A 21 -3.373 8.245 -9.349 1.00 0.00 C ATOM 250 O THR A 21 -4.069 8.075 -10.350 1.00 0.00 O ATOM 251 CB THR A 21 -0.957 8.852 -9.199 1.00 0.00 C ATOM 252 OG1 THR A 21 -0.871 9.507 -10.470 1.00 0.00 O ATOM 253 CG2 THR A 21 0.420 8.358 -8.784 1.00 0.00 C ATOM 0 H THR A 21 -1.643 7.299 -11.312 1.00 0.00 H new ATOM 0 HA THR A 21 -1.859 7.070 -8.380 1.00 0.00 H new ATOM 0 HB THR A 21 -1.313 9.559 -8.449 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.234 10.250 -10.413 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.110 9.201 -8.736 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.357 7.885 -7.804 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.782 7.634 -9.514 1.00 0.00 H new ATOM 261 N PHE A 22 -3.793 8.917 -8.282 1.00 0.00 N ATOM 262 CA PHE A 22 -5.127 9.504 -8.224 1.00 0.00 C ATOM 263 C PHE A 22 -5.127 10.771 -7.373 1.00 0.00 C ATOM 264 O PHE A 22 -4.249 10.967 -6.532 1.00 0.00 O ATOM 265 CB PHE A 22 -6.128 8.495 -7.658 1.00 0.00 C ATOM 266 CG PHE A 22 -5.985 7.118 -8.240 1.00 0.00 C ATOM 267 CD1 PHE A 22 -6.471 6.832 -9.505 1.00 0.00 C ATOM 268 CD2 PHE A 22 -5.365 6.109 -7.521 1.00 0.00 C ATOM 269 CE1 PHE A 22 -6.341 5.566 -10.044 1.00 0.00 C ATOM 270 CE2 PHE A 22 -5.231 4.841 -8.054 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.721 4.569 -9.317 1.00 0.00 C ATOM 0 H PHE A 22 -3.229 9.069 -7.446 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.424 9.769 -9.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.003 8.439 -6.577 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.140 8.856 -7.843 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.958 7.608 -10.077 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.982 6.316 -6.533 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.724 5.357 -11.032 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.744 4.064 -7.484 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.619 3.578 -9.735 1.00 0.00 H new ATOM 281 N SER A 23 -6.118 11.627 -7.598 1.00 0.00 N ATOM 282 CA SER A 23 -6.231 12.877 -6.855 1.00 0.00 C ATOM 283 C SER A 23 -7.113 12.699 -5.623 1.00 0.00 C ATOM 284 O SER A 23 -6.817 13.229 -4.551 1.00 0.00 O ATOM 285 CB SER A 23 -6.803 13.977 -7.751 1.00 0.00 C ATOM 286 OG SER A 23 -7.228 15.090 -6.984 1.00 0.00 O ATOM 0 H SER A 23 -6.854 11.478 -8.288 1.00 0.00 H new ATOM 0 HA SER A 23 -5.233 13.168 -6.527 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.048 14.294 -8.470 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.643 13.584 -8.324 1.00 0.00 H new ATOM 0 HG SER A 23 -7.588 15.780 -7.580 1.00 0.00 H new ATOM 292 N LEU A 24 -8.198 11.950 -5.784 1.00 0.00 N ATOM 293 CA LEU A 24 -9.125 11.700 -4.685 1.00 0.00 C ATOM 294 C LEU A 24 -8.809 10.376 -3.996 1.00 0.00 C ATOM 295 O LEU A 24 -8.616 9.353 -4.653 1.00 0.00 O ATOM 296 CB LEU A 24 -10.565 11.690 -5.199 1.00 0.00 C ATOM 297 CG LEU A 24 -10.982 12.889 -6.051 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.275 12.592 -6.795 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.136 14.131 -5.185 1.00 0.00 C ATOM 0 H LEU A 24 -8.458 11.505 -6.664 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.011 12.503 -3.957 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.714 10.784 -5.786 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.235 11.628 -4.342 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.199 13.078 -6.786 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.556 13.457 -7.396 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.131 11.730 -7.446 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.066 12.376 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.433 14.975 -5.808 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.899 13.954 -4.427 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.187 14.356 -4.699 1.00 0.00 H new ATOM 311 N LYS A 25 -8.760 10.403 -2.669 1.00 0.00 N ATOM 312 CA LYS A 25 -8.472 9.205 -1.889 1.00 0.00 C ATOM 313 C LYS A 25 -9.469 8.096 -2.207 1.00 0.00 C ATOM 314 O LYS A 25 -9.086 6.947 -2.425 1.00 0.00 O ATOM 315 CB LYS A 25 -8.508 9.524 -0.393 1.00 0.00 C ATOM 316 CG LYS A 25 -9.846 10.065 0.082 1.00 0.00 C ATOM 317 CD LYS A 25 -9.704 10.843 1.379 1.00 0.00 C ATOM 318 CE LYS A 25 -9.694 9.917 2.586 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.386 9.221 2.740 1.00 0.00 N ATOM 0 H LYS A 25 -8.916 11.242 -2.110 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.473 8.859 -2.156 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.271 8.620 0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.730 10.253 -0.167 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.272 10.711 -0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.543 9.239 0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.782 11.424 1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.526 11.553 1.471 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.908 10.492 3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.489 9.178 2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.074 9.283 3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.491 8.222 2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.678 9.672 2.125 1.00 0.00 H new ATOM 333 N SER A 26 -10.751 8.448 -2.233 1.00 0.00 N ATOM 334 CA SER A 26 -11.804 7.481 -2.522 1.00 0.00 C ATOM 335 C SER A 26 -11.422 6.602 -3.709 1.00 0.00 C ATOM 336 O SER A 26 -11.707 5.405 -3.724 1.00 0.00 O ATOM 337 CB SER A 26 -13.122 8.202 -2.809 1.00 0.00 C ATOM 338 OG SER A 26 -13.767 8.584 -1.606 1.00 0.00 O ATOM 0 H SER A 26 -11.085 9.396 -2.057 1.00 0.00 H new ATOM 0 HA SER A 26 -11.930 6.844 -1.646 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.932 9.085 -3.419 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.778 7.551 -3.386 1.00 0.00 H new ATOM 0 HG SER A 26 -14.606 9.044 -1.817 1.00 0.00 H new ATOM 344 N GLN A 27 -10.777 7.206 -4.702 1.00 0.00 N ATOM 345 CA GLN A 27 -10.358 6.479 -5.894 1.00 0.00 C ATOM 346 C GLN A 27 -9.286 5.448 -5.554 1.00 0.00 C ATOM 347 O GLN A 27 -9.338 4.308 -6.016 1.00 0.00 O ATOM 348 CB GLN A 27 -9.830 7.451 -6.950 1.00 0.00 C ATOM 349 CG GLN A 27 -10.907 8.337 -7.554 1.00 0.00 C ATOM 350 CD GLN A 27 -12.194 7.586 -7.830 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.187 6.530 -8.464 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.310 8.127 -7.354 1.00 0.00 N ATOM 0 H GLN A 27 -10.533 8.196 -4.704 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.226 5.955 -6.294 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.063 8.081 -6.500 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.349 6.883 -7.747 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.113 9.166 -6.876 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.537 8.770 -8.483 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.270 9.004 -6.834 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.207 7.666 -7.509 1.00 0.00 H new ATOM 361 N LEU A 28 -8.316 5.856 -4.743 1.00 0.00 N ATOM 362 CA LEU A 28 -7.231 4.967 -4.341 1.00 0.00 C ATOM 363 C LEU A 28 -7.741 3.874 -3.407 1.00 0.00 C ATOM 364 O LEU A 28 -7.585 2.685 -3.685 1.00 0.00 O ATOM 365 CB LEU A 28 -6.121 5.765 -3.654 1.00 0.00 C ATOM 366 CG LEU A 28 -4.900 4.962 -3.201 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.940 4.751 -4.361 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.199 5.664 -2.047 1.00 0.00 C ATOM 0 H LEU A 28 -8.258 6.796 -4.351 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.829 4.494 -5.237 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.785 6.545 -4.337 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.546 6.265 -2.784 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.239 3.986 -2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.078 4.178 -4.020 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.446 4.206 -5.158 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.607 5.718 -4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.333 5.079 -1.737 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.873 6.654 -2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.888 5.763 -1.209 1.00 0.00 H new ATOM 380 N ILE A 29 -8.351 4.286 -2.300 1.00 0.00 N ATOM 381 CA ILE A 29 -8.886 3.341 -1.328 1.00 0.00 C ATOM 382 C ILE A 29 -9.569 2.167 -2.020 1.00 0.00 C ATOM 383 O ILE A 29 -9.448 1.021 -1.586 1.00 0.00 O ATOM 384 CB ILE A 29 -9.893 4.020 -0.380 1.00 0.00 C ATOM 385 CG1 ILE A 29 -9.193 5.088 0.463 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.558 2.984 0.515 1.00 0.00 C ATOM 387 CD1 ILE A 29 -10.122 6.176 0.953 1.00 0.00 C ATOM 0 H ILE A 29 -8.487 5.267 -2.055 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.041 2.974 -0.746 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.664 4.504 -0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.722 4.610 1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.396 5.540 -0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.267 3.478 1.179 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.085 2.256 -0.101 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.799 2.475 1.109 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.558 6.898 1.543 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.574 6.680 0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.905 5.735 1.570 1.00 0.00 H new ATOM 399 N VAL A 30 -10.285 2.459 -3.101 1.00 0.00 N ATOM 400 CA VAL A 30 -10.985 1.427 -3.856 1.00 0.00 C ATOM 401 C VAL A 30 -10.037 0.702 -4.805 1.00 0.00 C ATOM 402 O VAL A 30 -10.061 -0.525 -4.906 1.00 0.00 O ATOM 403 CB VAL A 30 -12.153 2.019 -4.667 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.852 0.932 -5.468 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.133 2.730 -3.747 1.00 0.00 C ATOM 0 H VAL A 30 -10.395 3.402 -3.474 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.381 0.717 -3.130 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.752 2.751 -5.368 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.674 1.369 -6.034 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.142 0.473 -6.155 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.242 0.174 -4.789 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.952 3.142 -4.337 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.530 2.021 -3.021 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.621 3.537 -3.224 1.00 0.00 H new ATOM 415 N HIS A 31 -9.203 1.469 -5.499 1.00 0.00 N ATOM 416 CA HIS A 31 -8.244 0.899 -6.440 1.00 0.00 C ATOM 417 C HIS A 31 -7.386 -0.166 -5.764 1.00 0.00 C ATOM 418 O HIS A 31 -7.256 -1.281 -6.266 1.00 0.00 O ATOM 419 CB HIS A 31 -7.353 1.998 -7.019 1.00 0.00 C ATOM 420 CG HIS A 31 -6.232 1.475 -7.865 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.341 1.285 -9.226 1.00 0.00 N ATOM 422 CD2 HIS A 31 -4.973 1.104 -7.534 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.199 0.818 -9.696 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.351 0.699 -8.690 1.00 0.00 N ATOM 0 H HIS A 31 -9.171 2.486 -5.428 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.802 0.429 -7.250 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.965 2.673 -7.617 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.937 2.586 -6.201 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.174 1.475 -9.783 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.539 1.123 -6.545 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.993 0.575 -10.728 1.00 0.00 H new ATOM 432 N GLN A 32 -6.803 0.188 -4.623 1.00 0.00 N ATOM 433 CA GLN A 32 -5.956 -0.738 -3.880 1.00 0.00 C ATOM 434 C GLN A 32 -6.583 -2.127 -3.828 1.00 0.00 C ATOM 435 O GLN A 32 -5.882 -3.130 -3.692 1.00 0.00 O ATOM 436 CB GLN A 32 -5.720 -0.219 -2.460 1.00 0.00 C ATOM 437 CG GLN A 32 -4.538 0.730 -2.348 1.00 0.00 C ATOM 438 CD GLN A 32 -3.976 0.798 -0.941 1.00 0.00 C ATOM 439 OE1 GLN A 32 -4.716 0.978 0.027 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.662 0.655 -0.820 1.00 0.00 N ATOM 0 H GLN A 32 -6.901 1.108 -4.193 1.00 0.00 H new ATOM 0 HA GLN A 32 -4.999 -0.810 -4.397 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.619 0.291 -2.114 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.559 -1.067 -1.794 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.753 0.410 -3.034 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.847 1.728 -2.661 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.087 0.508 -1.649 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.228 0.692 0.102 1.00 0.00 H new ATOM 449 N ARG A 33 -7.906 -2.179 -3.937 1.00 0.00 N ATOM 450 CA ARG A 33 -8.627 -3.445 -3.901 1.00 0.00 C ATOM 451 C ARG A 33 -8.705 -4.066 -5.293 1.00 0.00 C ATOM 452 O ARG A 33 -9.741 -4.600 -5.688 1.00 0.00 O ATOM 453 CB ARG A 33 -10.037 -3.238 -3.344 1.00 0.00 C ATOM 454 CG ARG A 33 -10.057 -2.705 -1.921 1.00 0.00 C ATOM 455 CD ARG A 33 -11.428 -2.865 -1.285 1.00 0.00 C ATOM 456 NE ARG A 33 -11.698 -4.249 -0.906 1.00 0.00 N ATOM 457 CZ ARG A 33 -12.659 -4.606 -0.061 1.00 0.00 C ATOM 458 NH1 ARG A 33 -13.437 -3.686 0.490 1.00 0.00 N ATOM 459 NH2 ARG A 33 -12.842 -5.887 0.234 1.00 0.00 N ATOM 0 H ARG A 33 -8.501 -1.358 -4.051 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.082 -4.126 -3.248 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.576 -2.545 -3.990 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.574 -4.186 -3.376 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.314 -3.233 -1.323 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.776 -1.652 -1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.495 -2.228 -0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.193 -2.524 -1.983 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.117 -4.982 -1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.299 -2.701 0.266 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.174 -3.963 1.138 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.245 -6.598 -0.188 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.580 -6.161 0.883 1.00 0.00 H new