USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 377 CYS SG : rot 63:sc= 1.39 USER MOD Set 1.2: A 380 CYS SG : rot 150:sc= -4.4! USER MOD Set 1.3: A 393 HIS : no HD1:sc= -0.729 K(o=-4.1,f=-9.3!) USER MOD Set 1.4: A 397 CYS SG : rot 156:sc= -0.309 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 383 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 395 CYS SG : rot 84:sc= 0.315 USER MOD Single : A 396 TYR OH : rot 180:sc= 0 USER MOD Single : A 398 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.908 7.381 -0.517 1.00 0.00 N ATOM 134 CA LYS A 375 0.914 6.181 -1.345 1.00 0.00 C ATOM 135 C LYS A 375 0.277 5.007 -0.607 1.00 0.00 C ATOM 136 O LYS A 375 0.712 4.640 0.485 1.00 0.00 O ATOM 137 CB LYS A 375 2.345 5.825 -1.753 1.00 0.00 C ATOM 138 CG LYS A 375 2.780 6.460 -3.062 1.00 0.00 C ATOM 139 CD LYS A 375 3.091 7.937 -2.889 1.00 0.00 C ATOM 140 CE LYS A 375 1.862 8.798 -3.138 1.00 0.00 C ATOM 141 NZ LYS A 375 2.141 10.243 -2.907 1.00 0.00 N ATOM 0 HA LYS A 375 0.328 6.385 -2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 375 3.028 6.138 -0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.431 4.742 -1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 375 3.661 5.944 -3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 375 1.993 6.338 -3.806 1.00 0.00 H new ATOM 0 HD2 LYS A 375 3.464 8.116 -1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 375 3.885 8.226 -3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 375 1.519 8.654 -4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 375 1.053 8.475 -2.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 1.279 10.796 -3.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 2.444 10.385 -1.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 2.895 10.558 -3.550 1.00 0.00 H new ATOM 155 N ILE A 376 -0.752 4.423 -1.210 1.00 0.00 N ATOM 156 CA ILE A 376 -1.446 3.290 -0.610 1.00 0.00 C ATOM 157 C ILE A 376 -1.819 2.253 -1.664 1.00 0.00 C ATOM 158 O ILE A 376 -2.351 2.591 -2.722 1.00 0.00 O ATOM 159 CB ILE A 376 -2.722 3.737 0.128 1.00 0.00 C ATOM 160 CG1 ILE A 376 -2.391 4.829 1.147 1.00 0.00 C ATOM 161 CG2 ILE A 376 -3.382 2.549 0.811 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.614 5.496 1.737 1.00 0.00 C ATOM 0 H ILE A 376 -1.124 4.715 -2.114 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.758 2.844 0.108 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.422 4.146 -0.601 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.799 4.395 1.953 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.770 5.586 0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -4.282 2.881 1.328 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.648 1.801 0.064 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.690 2.113 1.531 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -3.304 6.259 2.451 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -4.196 5.960 0.940 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -4.225 4.751 2.246 1.00 0.00 H new ATOM 174 N CYS A 377 -1.538 0.989 -1.368 1.00 0.00 N ATOM 175 CA CYS A 377 -1.845 -0.099 -2.288 1.00 0.00 C ATOM 176 C CYS A 377 -3.351 -0.222 -2.503 1.00 0.00 C ATOM 177 O CYS A 377 -4.125 -0.394 -1.562 1.00 0.00 O ATOM 178 CB CYS A 377 -1.285 -1.420 -1.755 1.00 0.00 C ATOM 179 SG CYS A 377 -1.133 -2.726 -3.015 1.00 0.00 S ATOM 0 H CYS A 377 -1.098 0.693 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.376 0.126 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.304 -1.236 -1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.930 -1.778 -0.952 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.289 -2.350 -3.930 1.00 0.00 H new ATOM 184 N PRO A 378 -3.776 -0.133 -3.772 1.00 0.00 N ATOM 185 CA PRO A 378 -5.192 -0.232 -4.141 1.00 0.00 C ATOM 186 C PRO A 378 -5.743 -1.641 -3.952 1.00 0.00 C ATOM 187 O PRO A 378 -6.891 -1.920 -4.297 1.00 0.00 O ATOM 188 CB PRO A 378 -5.200 0.152 -5.623 1.00 0.00 C ATOM 189 CG PRO A 378 -3.830 -0.178 -6.107 1.00 0.00 C ATOM 190 CD PRO A 378 -2.909 0.072 -4.944 1.00 0.00 C ATOM 0 HA PRO A 378 -5.821 0.404 -3.519 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -5.959 -0.405 -6.172 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.423 1.211 -5.757 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -3.771 -1.216 -6.435 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -3.558 0.442 -6.961 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.065 -0.617 -4.945 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.497 1.081 -4.967 1.00 0.00 H new ATOM 198 N ARG A 379 -4.917 -2.525 -3.403 1.00 0.00 N ATOM 199 CA ARG A 379 -5.322 -3.906 -3.169 1.00 0.00 C ATOM 200 C ARG A 379 -5.467 -4.185 -1.676 1.00 0.00 C ATOM 201 O ARG A 379 -6.487 -4.709 -1.227 1.00 0.00 O ATOM 202 CB ARG A 379 -4.304 -4.870 -3.782 1.00 0.00 C ATOM 203 CG ARG A 379 -4.831 -6.285 -3.954 1.00 0.00 C ATOM 204 CD ARG A 379 -5.587 -6.442 -5.264 1.00 0.00 C ATOM 205 NE ARG A 379 -6.873 -5.752 -5.241 1.00 0.00 N ATOM 206 CZ ARG A 379 -7.945 -6.217 -4.609 1.00 0.00 C ATOM 207 NH1 ARG A 379 -7.884 -7.367 -3.951 1.00 0.00 N ATOM 208 NH2 ARG A 379 -9.081 -5.531 -4.633 1.00 0.00 N ATOM 0 H ARG A 379 -3.963 -2.310 -3.112 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.290 -4.059 -3.646 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -3.993 -4.487 -4.754 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.416 -4.897 -3.151 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.000 -6.990 -3.925 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.489 -6.533 -3.121 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -4.981 -6.051 -6.081 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -5.748 -7.501 -5.465 1.00 0.00 H new ATOM 0 HE ARG A 379 -6.953 -4.864 -5.737 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -7.013 -7.897 -3.929 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -8.709 -7.722 -3.467 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -9.132 -4.646 -5.137 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -9.903 -5.889 -4.147 1.00 0.00 H new ATOM 222 N CYS A 380 -4.440 -3.831 -0.910 1.00 0.00 N ATOM 223 CA CYS A 380 -4.451 -4.044 0.532 1.00 0.00 C ATOM 224 C CYS A 380 -4.246 -2.728 1.277 1.00 0.00 C ATOM 225 O CYS A 380 -3.768 -2.713 2.411 1.00 0.00 O ATOM 226 CB CYS A 380 -3.364 -5.043 0.930 1.00 0.00 C ATOM 227 SG CYS A 380 -1.672 -4.499 0.530 1.00 0.00 S ATOM 0 H CYS A 380 -3.589 -3.395 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.425 -4.449 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.431 -5.228 2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.557 -5.992 0.430 1.00 0.00 H new ATOM 0 HG CYS A 380 -0.839 -5.002 1.392 1.00 0.00 H new ATOM 232 N ASN A 381 -4.610 -1.625 0.631 1.00 0.00 N ATOM 233 CA ASN A 381 -4.466 -0.304 1.232 1.00 0.00 C ATOM 234 C ASN A 381 -3.171 -0.210 2.033 1.00 0.00 C ATOM 235 O ASN A 381 -3.073 0.564 2.985 1.00 0.00 O ATOM 236 CB ASN A 381 -5.662 0.002 2.135 1.00 0.00 C ATOM 237 CG ASN A 381 -6.988 -0.256 1.446 1.00 0.00 C ATOM 238 OD1 ASN A 381 -7.127 -0.038 0.243 1.00 0.00 O ATOM 239 ND2 ASN A 381 -7.970 -0.722 2.209 1.00 0.00 N ATOM 0 H ASN A 381 -5.007 -1.620 -0.309 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.430 0.432 0.429 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -5.599 -0.608 3.036 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.617 1.044 2.452 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -8.885 -0.914 1.802 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -7.809 -0.888 3.202 1.00 0.00 H new ATOM 246 N ALA A 382 -2.179 -1.003 1.641 1.00 0.00 N ATOM 247 CA ALA A 382 -0.890 -1.007 2.321 1.00 0.00 C ATOM 248 C ALA A 382 -0.370 0.412 2.521 1.00 0.00 C ATOM 249 O ALA A 382 -0.498 1.259 1.637 1.00 0.00 O ATOM 250 CB ALA A 382 0.118 -1.835 1.536 1.00 0.00 C ATOM 0 H ALA A 382 -2.244 -1.651 0.856 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.027 -1.457 3.304 1.00 0.00 H new ATOM 0 HB1 ALA A 382 1.076 -1.829 2.055 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.242 -2.860 1.450 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.242 -1.409 0.540 1.00 0.00 H new ATOM 256 N GLN A 383 0.215 0.664 3.687 1.00 0.00 N ATOM 257 CA GLN A 383 0.752 1.982 4.003 1.00 0.00 C ATOM 258 C GLN A 383 2.271 1.998 3.866 1.00 0.00 C ATOM 259 O GLN A 383 2.986 1.451 4.705 1.00 0.00 O ATOM 260 CB GLN A 383 0.352 2.394 5.421 1.00 0.00 C ATOM 261 CG GLN A 383 -0.977 3.129 5.489 1.00 0.00 C ATOM 262 CD GLN A 383 -1.229 3.752 6.847 1.00 0.00 C ATOM 263 OE1 GLN A 383 -0.687 3.306 7.859 1.00 0.00 O ATOM 264 NE2 GLN A 383 -2.056 4.791 6.877 1.00 0.00 N ATOM 0 H GLN A 383 0.329 -0.027 4.429 1.00 0.00 H new ATOM 0 HA GLN A 383 0.333 2.696 3.294 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.298 1.504 6.047 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.132 3.031 5.839 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -0.997 3.908 4.727 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -1.784 2.435 5.256 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -2.483 5.128 6.014 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -2.264 5.252 7.763 1.00 0.00 H new ATOM 273 N PHE A 384 2.758 2.629 2.802 1.00 0.00 N ATOM 274 CA PHE A 384 4.192 2.714 2.554 1.00 0.00 C ATOM 275 C PHE A 384 4.653 4.169 2.524 1.00 0.00 C ATOM 276 O PHE A 384 3.837 5.090 2.552 1.00 0.00 O ATOM 277 CB PHE A 384 4.545 2.028 1.232 1.00 0.00 C ATOM 278 CG PHE A 384 4.639 0.533 1.339 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.773 -0.067 1.861 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.593 -0.272 0.918 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.863 -1.443 1.961 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.677 -1.648 1.016 1.00 0.00 C ATOM 283 CZ PHE A 384 4.814 -2.234 1.537 1.00 0.00 C ATOM 0 H PHE A 384 2.180 3.089 2.098 1.00 0.00 H new ATOM 0 HA PHE A 384 4.707 2.204 3.368 1.00 0.00 H new ATOM 0 HB2 PHE A 384 3.792 2.284 0.487 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.496 2.419 0.872 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.597 0.547 2.194 1.00 0.00 H new ATOM 0 HD2 PHE A 384 2.702 0.181 0.509 1.00 0.00 H new ATOM 0 HE1 PHE A 384 6.753 -1.898 2.370 1.00 0.00 H new ATOM 0 HE2 PHE A 384 2.854 -2.265 0.685 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.882 -3.309 1.613 1.00 0.00 H new ATOM 293 N ARG A 385 5.966 4.366 2.466 1.00 0.00 N ATOM 294 CA ARG A 385 6.536 5.707 2.434 1.00 0.00 C ATOM 295 C ARG A 385 7.387 5.907 1.183 1.00 0.00 C ATOM 296 O ARG A 385 7.309 6.945 0.526 1.00 0.00 O ATOM 297 CB ARG A 385 7.383 5.955 3.684 1.00 0.00 C ATOM 298 CG ARG A 385 6.584 6.480 4.867 1.00 0.00 C ATOM 299 CD ARG A 385 6.375 7.983 4.774 1.00 0.00 C ATOM 300 NE ARG A 385 5.651 8.507 5.930 1.00 0.00 N ATOM 301 CZ ARG A 385 5.236 9.765 6.029 1.00 0.00 C ATOM 302 NH1 ARG A 385 5.473 10.623 5.046 1.00 0.00 N ATOM 303 NH2 ARG A 385 4.584 10.166 7.112 1.00 0.00 N ATOM 0 H ARG A 385 6.655 3.614 2.440 1.00 0.00 H new ATOM 0 HA ARG A 385 5.714 6.423 2.412 1.00 0.00 H new ATOM 0 HB2 ARG A 385 7.873 5.025 3.971 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.171 6.669 3.443 1.00 0.00 H new ATOM 0 HG2 ARG A 385 5.617 5.979 4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.105 6.240 5.794 1.00 0.00 H new ATOM 0 HD2 ARG A 385 7.342 8.480 4.696 1.00 0.00 H new ATOM 0 HD3 ARG A 385 5.823 8.217 3.864 1.00 0.00 H new ATOM 0 HE ARG A 385 5.453 7.872 6.703 1.00 0.00 H new ATOM 0 HH11 ARG A 385 5.975 10.317 4.212 1.00 0.00 H new ATOM 0 HH12 ARG A 385 5.154 11.589 5.124 1.00 0.00 H new ATOM 0 HH21 ARG A 385 4.401 9.508 7.870 1.00 0.00 H new ATOM 0 HH22 ARG A 385 4.266 11.132 7.187 1.00 0.00 H new ATOM 317 N VAL A 386 8.199 4.905 0.860 1.00 0.00 N ATOM 318 CA VAL A 386 9.064 4.970 -0.311 1.00 0.00 C ATOM 319 C VAL A 386 8.387 4.352 -1.529 1.00 0.00 C ATOM 320 O VAL A 386 7.311 3.760 -1.423 1.00 0.00 O ATOM 321 CB VAL A 386 10.403 4.250 -0.062 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.171 4.927 1.063 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.166 2.780 0.253 1.00 0.00 C ATOM 0 H VAL A 386 8.275 4.039 1.393 1.00 0.00 H new ATOM 0 HA VAL A 386 9.258 6.025 -0.502 1.00 0.00 H new ATOM 0 HB VAL A 386 11.004 4.312 -0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.114 4.405 1.225 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.372 5.964 0.794 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.578 4.898 1.977 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.122 2.286 0.426 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.546 2.694 1.146 1.00 0.00 H new ATOM 0 HG23 VAL A 386 9.659 2.305 -0.587 1.00 0.00 H new ATOM 333 N THR A 387 9.023 4.491 -2.688 1.00 0.00 N ATOM 334 CA THR A 387 8.482 3.947 -3.927 1.00 0.00 C ATOM 335 C THR A 387 8.903 2.495 -4.120 1.00 0.00 C ATOM 336 O THR A 387 8.087 1.645 -4.476 1.00 0.00 O ATOM 337 CB THR A 387 8.938 4.768 -5.148 1.00 0.00 C ATOM 338 OG1 THR A 387 8.323 4.262 -6.337 1.00 0.00 O ATOM 339 CG2 THR A 387 10.452 4.723 -5.296 1.00 0.00 C ATOM 0 H THR A 387 9.914 4.976 -2.794 1.00 0.00 H new ATOM 0 HA THR A 387 7.396 4.000 -3.847 1.00 0.00 H new ATOM 0 HB THR A 387 8.634 5.803 -4.995 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.617 4.791 -7.108 1.00 0.00 H new ATOM 0 HG21 THR A 387 10.750 5.310 -6.165 1.00 0.00 H new ATOM 0 HG22 THR A 387 10.917 5.137 -4.401 1.00 0.00 H new ATOM 0 HG23 THR A 387 10.774 3.690 -5.428 1.00 0.00 H new ATOM 347 N GLU A 388 10.182 2.218 -3.883 1.00 0.00 N ATOM 348 CA GLU A 388 10.710 0.866 -4.031 1.00 0.00 C ATOM 349 C GLU A 388 9.796 -0.152 -3.356 1.00 0.00 C ATOM 350 O GLU A 388 9.344 -1.108 -3.985 1.00 0.00 O ATOM 351 CB GLU A 388 12.117 0.777 -3.438 1.00 0.00 C ATOM 352 CG GLU A 388 12.737 -0.606 -3.545 1.00 0.00 C ATOM 353 CD GLU A 388 14.247 -0.581 -3.414 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.745 -0.108 -2.371 1.00 0.00 O ATOM 355 OE2 GLU A 388 14.931 -1.035 -4.355 1.00 0.00 O ATOM 0 H GLU A 388 10.871 2.910 -3.588 1.00 0.00 H new ATOM 0 HA GLU A 388 10.757 0.636 -5.095 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.762 1.495 -3.945 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.079 1.068 -2.388 1.00 0.00 H new ATOM 0 HG2 GLU A 388 12.320 -1.248 -2.769 1.00 0.00 H new ATOM 0 HG3 GLU A 388 12.467 -1.048 -4.504 1.00 0.00 H new ATOM 362 N ALA A 389 9.530 0.060 -2.072 1.00 0.00 N ATOM 363 CA ALA A 389 8.670 -0.837 -1.311 1.00 0.00 C ATOM 364 C ALA A 389 7.435 -1.228 -2.116 1.00 0.00 C ATOM 365 O ALA A 389 7.128 -2.411 -2.267 1.00 0.00 O ATOM 366 CB ALA A 389 8.262 -0.189 0.004 1.00 0.00 C ATOM 0 H ALA A 389 9.898 0.846 -1.536 1.00 0.00 H new ATOM 0 HA ALA A 389 9.234 -1.745 -1.096 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.620 -0.871 0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.153 0.033 0.592 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.721 0.735 -0.198 1.00 0.00 H new ATOM 372 N LEU A 390 6.729 -0.227 -2.630 1.00 0.00 N ATOM 373 CA LEU A 390 5.526 -0.465 -3.420 1.00 0.00 C ATOM 374 C LEU A 390 5.847 -1.281 -4.668 1.00 0.00 C ATOM 375 O LEU A 390 5.076 -2.155 -5.066 1.00 0.00 O ATOM 376 CB LEU A 390 4.881 0.864 -3.818 1.00 0.00 C ATOM 377 CG LEU A 390 4.089 1.579 -2.723 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.853 3.034 -3.099 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.767 0.870 -2.471 1.00 0.00 C ATOM 0 H LEU A 390 6.969 0.758 -2.514 1.00 0.00 H new ATOM 0 HA LEU A 390 4.825 -1.032 -2.807 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.665 1.535 -4.169 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.215 0.684 -4.662 1.00 0.00 H new ATOM 0 HG LEU A 390 4.673 1.553 -1.803 1.00 0.00 H new ATOM 0 HD11 LEU A 390 3.288 3.527 -2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.812 3.537 -3.228 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.290 3.082 -4.031 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.217 1.393 -1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.177 0.864 -3.387 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.959 -0.156 -2.156 1.00 0.00 H new ATOM 391 N ARG A 391 6.991 -0.991 -5.280 1.00 0.00 N ATOM 392 CA ARG A 391 7.414 -1.699 -6.483 1.00 0.00 C ATOM 393 C ARG A 391 7.372 -3.209 -6.268 1.00 0.00 C ATOM 394 O ARG A 391 6.717 -3.934 -7.016 1.00 0.00 O ATOM 395 CB ARG A 391 8.827 -1.269 -6.882 1.00 0.00 C ATOM 396 CG ARG A 391 9.179 -1.597 -8.324 1.00 0.00 C ATOM 397 CD ARG A 391 9.693 -3.022 -8.462 1.00 0.00 C ATOM 398 NE ARG A 391 9.670 -3.480 -9.848 1.00 0.00 N ATOM 399 CZ ARG A 391 10.638 -3.227 -10.722 1.00 0.00 C ATOM 400 NH1 ARG A 391 11.700 -2.524 -10.355 1.00 0.00 N ATOM 401 NH2 ARG A 391 10.545 -3.678 -11.967 1.00 0.00 N ATOM 0 H ARG A 391 7.641 -0.272 -4.963 1.00 0.00 H new ATOM 0 HA ARG A 391 6.723 -1.445 -7.287 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.928 -0.195 -6.728 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.546 -1.755 -6.222 1.00 0.00 H new ATOM 0 HG2 ARG A 391 8.299 -1.464 -8.954 1.00 0.00 H new ATOM 0 HG3 ARG A 391 9.936 -0.900 -8.682 1.00 0.00 H new ATOM 0 HD2 ARG A 391 10.712 -3.079 -8.078 1.00 0.00 H new ATOM 0 HD3 ARG A 391 9.084 -3.688 -7.850 1.00 0.00 H new ATOM 0 HE ARG A 391 8.867 -4.024 -10.163 1.00 0.00 H new ATOM 0 HH11 ARG A 391 11.776 -2.176 -9.399 1.00 0.00 H new ATOM 0 HH12 ARG A 391 12.442 -2.331 -11.028 1.00 0.00 H new ATOM 0 HH21 ARG A 391 9.730 -4.220 -12.254 1.00 0.00 H new ATOM 0 HH22 ARG A 391 11.289 -3.483 -12.637 1.00 0.00 H new ATOM 415 N GLY A 392 8.076 -3.676 -5.242 1.00 0.00 N ATOM 416 CA GLY A 392 8.105 -5.097 -4.948 1.00 0.00 C ATOM 417 C GLY A 392 6.791 -5.600 -4.384 1.00 0.00 C ATOM 418 O GLY A 392 6.199 -6.541 -4.914 1.00 0.00 O ATOM 0 H GLY A 392 8.627 -3.096 -4.609 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.341 -5.648 -5.858 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.904 -5.301 -4.236 1.00 0.00 H new ATOM 422 N HIS A 393 6.334 -4.974 -3.304 1.00 0.00 N ATOM 423 CA HIS A 393 5.081 -5.364 -2.667 1.00 0.00 C ATOM 424 C HIS A 393 3.972 -5.526 -3.702 1.00 0.00 C ATOM 425 O HIS A 393 3.293 -6.552 -3.743 1.00 0.00 O ATOM 426 CB HIS A 393 4.671 -4.326 -1.622 1.00 0.00 C ATOM 427 CG HIS A 393 3.212 -4.359 -1.286 1.00 0.00 C ATOM 428 ND1 HIS A 393 2.645 -5.331 -0.489 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.203 -3.530 -1.642 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.349 -5.100 -0.371 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.056 -4.012 -1.061 1.00 0.00 N ATOM 0 H HIS A 393 6.812 -4.195 -2.852 1.00 0.00 H new ATOM 0 HA HIS A 393 5.237 -6.324 -2.174 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.249 -4.490 -0.712 1.00 0.00 H new ATOM 0 HB3 HIS A 393 4.929 -3.332 -1.988 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.285 -2.653 -2.267 1.00 0.00 H new ATOM 0 HE1 HIS A 393 0.649 -5.698 0.193 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.128 -3.597 -1.148 1.00 0.00 H new ATOM 439 N MET A 394 3.795 -4.507 -4.536 1.00 0.00 N ATOM 440 CA MET A 394 2.768 -4.537 -5.572 1.00 0.00 C ATOM 441 C MET A 394 3.002 -5.697 -6.535 1.00 0.00 C ATOM 442 O MET A 394 2.085 -6.463 -6.833 1.00 0.00 O ATOM 443 CB MET A 394 2.751 -3.215 -6.342 1.00 0.00 C ATOM 444 CG MET A 394 2.288 -2.032 -5.507 1.00 0.00 C ATOM 445 SD MET A 394 0.505 -1.779 -5.589 1.00 0.00 S ATOM 446 CE MET A 394 0.383 -0.690 -7.006 1.00 0.00 C ATOM 0 H MET A 394 4.349 -3.651 -4.515 1.00 0.00 H new ATOM 0 HA MET A 394 1.802 -4.679 -5.087 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.752 -3.012 -6.721 1.00 0.00 H new ATOM 0 HB3 MET A 394 2.097 -3.317 -7.208 1.00 0.00 H new ATOM 0 HG2 MET A 394 2.581 -2.188 -4.469 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.795 -1.130 -5.849 1.00 0.00 H new ATOM 0 HE1 MET A 394 -0.663 -0.442 -7.185 1.00 0.00 H new ATOM 0 HE2 MET A 394 0.945 0.224 -6.812 1.00 0.00 H new ATOM 0 HE3 MET A 394 0.793 -1.188 -7.884 1.00 0.00 H new ATOM 456 N CYS A 395 4.233 -5.820 -7.018 1.00 0.00 N ATOM 457 CA CYS A 395 4.586 -6.886 -7.949 1.00 0.00 C ATOM 458 C CYS A 395 3.983 -8.215 -7.507 1.00 0.00 C ATOM 459 O CYS A 395 3.372 -8.927 -8.305 1.00 0.00 O ATOM 460 CB CYS A 395 6.106 -7.013 -8.059 1.00 0.00 C ATOM 461 SG CYS A 395 6.843 -5.978 -9.346 1.00 0.00 S ATOM 0 H CYS A 395 5.003 -5.195 -6.781 1.00 0.00 H new ATOM 0 HA CYS A 395 4.179 -6.630 -8.927 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.552 -6.753 -7.099 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.359 -8.055 -8.256 1.00 0.00 H new ATOM 0 HG CYS A 395 7.036 -4.779 -8.881 1.00 0.00 H new ATOM 467 N TYR A 396 4.160 -8.545 -6.233 1.00 0.00 N ATOM 468 CA TYR A 396 3.637 -9.791 -5.686 1.00 0.00 C ATOM 469 C TYR A 396 2.157 -9.657 -5.344 1.00 0.00 C ATOM 470 O TYR A 396 1.317 -10.389 -5.869 1.00 0.00 O ATOM 471 CB TYR A 396 4.425 -10.195 -4.438 1.00 0.00 C ATOM 472 CG TYR A 396 5.841 -10.636 -4.733 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.102 -11.893 -5.265 1.00 0.00 C ATOM 474 CD2 TYR A 396 6.919 -9.796 -4.479 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.394 -12.300 -5.535 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.214 -10.194 -4.747 1.00 0.00 C ATOM 477 CZ TYR A 396 8.446 -11.447 -5.275 1.00 0.00 C ATOM 478 OH TYR A 396 9.735 -11.848 -5.543 1.00 0.00 O ATOM 0 H TYR A 396 4.662 -7.967 -5.559 1.00 0.00 H new ATOM 0 HA TYR A 396 3.748 -10.566 -6.445 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.452 -9.352 -3.747 1.00 0.00 H new ATOM 0 HB3 TYR A 396 3.899 -11.005 -3.933 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.280 -12.563 -5.471 1.00 0.00 H new ATOM 0 HD2 TYR A 396 6.741 -8.815 -4.065 1.00 0.00 H new ATOM 0 HE1 TYR A 396 7.579 -13.281 -5.947 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.040 -9.528 -4.544 1.00 0.00 H new ATOM 0 HH TYR A 396 10.357 -11.130 -5.304 1.00 0.00 H new ATOM 488 N CYS A 397 1.843 -8.715 -4.461 1.00 0.00 N ATOM 489 CA CYS A 397 0.464 -8.482 -4.048 1.00 0.00 C ATOM 490 C CYS A 397 -0.453 -8.352 -5.260 1.00 0.00 C ATOM 491 O CYS A 397 -1.310 -9.203 -5.498 1.00 0.00 O ATOM 492 CB CYS A 397 0.374 -7.220 -3.188 1.00 0.00 C ATOM 493 SG CYS A 397 -1.330 -6.716 -2.784 1.00 0.00 S ATOM 0 H CYS A 397 2.525 -8.100 -4.017 1.00 0.00 H new ATOM 0 HA CYS A 397 0.138 -9.339 -3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 397 0.922 -7.385 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 397 0.870 -6.401 -3.710 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.325 -5.999 -1.700 1.00 0.00 H new ATOM 498 N CYS A 398 -0.265 -7.281 -6.024 1.00 0.00 N ATOM 499 CA CYS A 398 -1.075 -7.038 -7.212 1.00 0.00 C ATOM 500 C CYS A 398 -0.195 -6.871 -8.446 1.00 0.00 C ATOM 501 O CYS A 398 0.168 -5.761 -8.835 1.00 0.00 O ATOM 502 CB CYS A 398 -1.943 -5.793 -7.018 1.00 0.00 C ATOM 503 SG CYS A 398 -2.946 -5.360 -8.459 1.00 0.00 S ATOM 0 H CYS A 398 0.441 -6.568 -5.842 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.721 -7.903 -7.363 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.602 -5.952 -6.165 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.299 -4.949 -6.770 1.00 0.00 H new ATOM 0 HG CYS A 398 -3.646 -4.296 -8.197 1.00 0.00 H new ATOM 509 N PRO A 399 0.161 -8.001 -9.077 1.00 0.00 N ATOM 510 CA PRO A 399 1.005 -8.006 -10.275 1.00 0.00 C ATOM 511 C PRO A 399 0.286 -7.436 -11.493 1.00 0.00 C ATOM 512 O PRO A 399 0.860 -7.345 -12.578 1.00 0.00 O ATOM 513 CB PRO A 399 1.315 -9.490 -10.484 1.00 0.00 C ATOM 514 CG PRO A 399 0.181 -10.209 -9.837 1.00 0.00 C ATOM 515 CD PRO A 399 -0.235 -9.359 -8.669 1.00 0.00 C ATOM 0 HA PRO A 399 1.892 -7.384 -10.151 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.385 -9.734 -11.544 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.268 -9.763 -10.030 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.645 -10.344 -10.535 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.486 -11.202 -9.508 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.307 -9.427 -8.485 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.266 -9.665 -7.751 1.00 0.00 H new