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 65:sc= 1.49 USER MOD Set 1.2: A 380 CYS SG : rot -54:sc= 0.885 USER MOD Set 1.3: A 393 HIS : no HD1:sc= -0.338 K(o=1.9,f=-2) USER MOD Set 1.4: A 397 CYS SG : rot 159:sc= -0.155 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= -0.26 X(o=-0.26,f=0) USER MOD Single : A 383 GLN : amide:sc= 0 K(o=0,f=-0.55) 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 180:sc= 0 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 0.038 7.750 -1.639 1.00 0.00 N ATOM 134 CA LYS A 375 0.405 6.464 -2.220 1.00 0.00 C ATOM 135 C LYS A 375 -0.150 5.313 -1.386 1.00 0.00 C ATOM 136 O LYS A 375 0.271 5.099 -0.249 1.00 0.00 O ATOM 137 CB LYS A 375 1.927 6.344 -2.325 1.00 0.00 C ATOM 138 CG LYS A 375 2.564 7.427 -3.178 1.00 0.00 C ATOM 139 CD LYS A 375 2.637 7.015 -4.639 1.00 0.00 C ATOM 140 CE LYS A 375 3.823 6.100 -4.903 1.00 0.00 C ATOM 141 NZ LYS A 375 3.830 5.590 -6.301 1.00 0.00 N ATOM 0 HA LYS A 375 -0.027 6.408 -3.219 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.356 6.382 -1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.178 5.369 -2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 375 1.989 8.348 -3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.567 7.640 -2.808 1.00 0.00 H new ATOM 0 HD2 LYS A 375 1.715 6.507 -4.921 1.00 0.00 H new ATOM 0 HD3 LYS A 375 2.716 7.904 -5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 375 4.749 6.641 -4.709 1.00 0.00 H new ATOM 0 HE3 LYS A 375 3.794 5.259 -4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 4.654 4.970 -6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 2.958 5.052 -6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 3.883 6.391 -6.962 1.00 0.00 H new ATOM 155 N ILE A 376 -1.094 4.575 -1.960 1.00 0.00 N ATOM 156 CA ILE A 376 -1.703 3.444 -1.270 1.00 0.00 C ATOM 157 C ILE A 376 -2.133 2.365 -2.257 1.00 0.00 C ATOM 158 O ILE A 376 -2.684 2.662 -3.318 1.00 0.00 O ATOM 159 CB ILE A 376 -2.925 3.882 -0.441 1.00 0.00 C ATOM 160 CG1 ILE A 376 -2.502 4.868 0.650 1.00 0.00 C ATOM 161 CG2 ILE A 376 -3.613 2.671 0.170 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.667 5.505 1.374 1.00 0.00 C ATOM 0 H ILE A 376 -1.454 4.739 -2.900 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.946 3.039 -0.599 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.633 4.382 -1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.875 4.348 1.374 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.890 5.652 0.203 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -4.474 2.997 0.753 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.944 2.002 -0.624 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.914 2.145 0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -3.292 6.192 2.133 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -4.283 6.053 0.661 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -4.267 4.730 1.851 1.00 0.00 H new ATOM 174 N CYS A 377 -1.880 1.110 -1.901 1.00 0.00 N ATOM 175 CA CYS A 377 -2.242 -0.016 -2.754 1.00 0.00 C ATOM 176 C CYS A 377 -3.758 -0.150 -2.863 1.00 0.00 C ATOM 177 O CYS A 377 -4.466 -0.304 -1.867 1.00 0.00 O ATOM 178 CB CYS A 377 -1.642 -1.312 -2.206 1.00 0.00 C ATOM 179 SG CYS A 377 -1.920 -2.767 -3.266 1.00 0.00 S ATOM 0 H CYS A 377 -1.425 0.847 -1.027 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.839 0.170 -3.749 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.569 -1.174 -2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -2.065 -1.508 -1.221 1.00 0.00 H new ATOM 0 HG CYS A 377 -1.290 -2.610 -4.392 1.00 0.00 H new ATOM 184 N PRO A 378 -4.270 -0.092 -4.101 1.00 0.00 N ATOM 185 CA PRO A 378 -5.706 -0.206 -4.370 1.00 0.00 C ATOM 186 C PRO A 378 -6.234 -1.613 -4.113 1.00 0.00 C ATOM 187 O PRO A 378 -7.407 -1.900 -4.354 1.00 0.00 O ATOM 188 CB PRO A 378 -5.818 0.143 -5.856 1.00 0.00 C ATOM 189 CG PRO A 378 -4.482 -0.191 -6.425 1.00 0.00 C ATOM 190 CD PRO A 378 -3.486 0.089 -5.334 1.00 0.00 C ATOM 0 HA PRO A 378 -6.294 0.442 -3.720 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.609 -0.431 -6.339 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -6.057 1.197 -5.998 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.439 -1.235 -6.734 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -4.272 0.412 -7.309 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.640 -0.597 -5.377 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -3.082 1.099 -5.408 1.00 0.00 H new ATOM 198 N ARG A 379 -5.362 -2.487 -3.622 1.00 0.00 N ATOM 199 CA ARG A 379 -5.740 -3.865 -3.333 1.00 0.00 C ATOM 200 C ARG A 379 -5.742 -4.124 -1.829 1.00 0.00 C ATOM 201 O ARG A 379 -6.794 -4.341 -1.227 1.00 0.00 O ATOM 202 CB ARG A 379 -4.784 -4.836 -4.027 1.00 0.00 C ATOM 203 CG ARG A 379 -5.015 -6.291 -3.653 1.00 0.00 C ATOM 204 CD ARG A 379 -6.234 -6.862 -4.361 1.00 0.00 C ATOM 205 NE ARG A 379 -6.406 -8.286 -4.091 1.00 0.00 N ATOM 206 CZ ARG A 379 -7.480 -8.978 -4.454 1.00 0.00 C ATOM 207 NH1 ARG A 379 -8.471 -8.380 -5.100 1.00 0.00 N ATOM 208 NH2 ARG A 379 -7.564 -10.272 -4.173 1.00 0.00 N ATOM 0 H ARG A 379 -4.388 -2.265 -3.416 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.749 -4.026 -3.714 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.889 -4.726 -5.106 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.759 -4.564 -3.777 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.134 -6.879 -3.912 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.148 -6.374 -2.574 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -7.125 -6.322 -4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -6.135 -6.706 -5.435 1.00 0.00 H new ATOM 0 HE ARG A 379 -5.661 -8.776 -3.597 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -8.410 -7.386 -5.320 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -9.295 -8.914 -5.377 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -6.803 -10.737 -3.678 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -8.389 -10.802 -4.452 1.00 0.00 H new ATOM 222 N CYS A 380 -4.557 -4.101 -1.228 1.00 0.00 N ATOM 223 CA CYS A 380 -4.421 -4.334 0.204 1.00 0.00 C ATOM 224 C CYS A 380 -4.599 -3.035 0.986 1.00 0.00 C ATOM 225 O CYS A 380 -5.007 -3.049 2.147 1.00 0.00 O ATOM 226 CB CYS A 380 -3.053 -4.945 0.515 1.00 0.00 C ATOM 227 SG CYS A 380 -1.643 -3.903 0.018 1.00 0.00 S ATOM 0 H CYS A 380 -3.677 -3.923 -1.711 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.201 -5.031 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -2.988 -5.139 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -2.974 -5.909 0.011 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.750 -3.601 -1.242 1.00 0.00 H new ATOM 232 N ASN A 381 -4.291 -1.915 0.340 1.00 0.00 N ATOM 233 CA ASN A 381 -4.417 -0.608 0.975 1.00 0.00 C ATOM 234 C ASN A 381 -3.491 -0.497 2.182 1.00 0.00 C ATOM 235 O ASN A 381 -3.932 -0.189 3.289 1.00 0.00 O ATOM 236 CB ASN A 381 -5.865 -0.364 1.405 1.00 0.00 C ATOM 237 CG ASN A 381 -6.776 -0.072 0.228 1.00 0.00 C ATOM 238 OD1 ASN A 381 -7.263 1.048 0.069 1.00 0.00 O ATOM 239 ND2 ASN A 381 -7.012 -1.080 -0.603 1.00 0.00 N ATOM 0 H ASN A 381 -3.953 -1.886 -0.622 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.128 0.150 0.247 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -6.235 -1.239 1.939 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.898 0.473 2.103 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -7.618 -0.943 -1.412 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -6.587 -1.992 -0.433 1.00 0.00 H new ATOM 246 N ALA A 382 -2.205 -0.751 1.960 1.00 0.00 N ATOM 247 CA ALA A 382 -1.217 -0.677 3.028 1.00 0.00 C ATOM 248 C ALA A 382 -0.513 0.676 3.033 1.00 0.00 C ATOM 249 O ALA A 382 -0.673 1.471 2.107 1.00 0.00 O ATOM 250 CB ALA A 382 -0.202 -1.802 2.886 1.00 0.00 C ATOM 0 H ALA A 382 -1.824 -1.010 1.050 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.737 -0.789 3.979 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.530 -1.735 3.690 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.714 -2.763 2.941 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.305 -1.715 1.925 1.00 0.00 H new ATOM 256 N GLN A 383 0.265 0.929 4.080 1.00 0.00 N ATOM 257 CA GLN A 383 0.992 2.187 4.204 1.00 0.00 C ATOM 258 C GLN A 383 2.484 1.980 3.968 1.00 0.00 C ATOM 259 O GLN A 383 3.098 1.087 4.553 1.00 0.00 O ATOM 260 CB GLN A 383 0.763 2.798 5.588 1.00 0.00 C ATOM 261 CG GLN A 383 -0.446 3.718 5.655 1.00 0.00 C ATOM 262 CD GLN A 383 -0.103 5.157 5.325 1.00 0.00 C ATOM 263 OE1 GLN A 383 0.869 5.430 4.620 1.00 0.00 O ATOM 264 NE2 GLN A 383 -0.901 6.088 5.834 1.00 0.00 N ATOM 0 H GLN A 383 0.408 0.280 4.854 1.00 0.00 H new ATOM 0 HA GLN A 383 0.614 2.872 3.444 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.639 1.995 6.314 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.652 3.358 5.880 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -1.208 3.362 4.961 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -0.878 3.672 6.655 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -1.696 5.817 6.413 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -0.719 7.074 5.646 1.00 0.00 H new ATOM 273 N PHE A 384 3.062 2.809 3.105 1.00 0.00 N ATOM 274 CA PHE A 384 4.483 2.716 2.790 1.00 0.00 C ATOM 275 C PHE A 384 5.155 4.081 2.897 1.00 0.00 C ATOM 276 O PHE A 384 4.484 5.107 3.013 1.00 0.00 O ATOM 277 CB PHE A 384 4.678 2.147 1.383 1.00 0.00 C ATOM 278 CG PHE A 384 4.353 0.685 1.276 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.253 -0.272 1.717 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.148 0.267 0.735 1.00 0.00 C ATOM 281 CE1 PHE A 384 4.957 -1.619 1.621 1.00 0.00 C ATOM 282 CE2 PHE A 384 2.847 -1.078 0.637 1.00 0.00 C ATOM 283 CZ PHE A 384 3.753 -2.022 1.079 1.00 0.00 C ATOM 0 H PHE A 384 2.568 3.553 2.611 1.00 0.00 H new ATOM 0 HA PHE A 384 4.947 2.046 3.513 1.00 0.00 H new ATOM 0 HB2 PHE A 384 4.051 2.702 0.685 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.712 2.304 1.077 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.197 0.038 2.141 1.00 0.00 H new ATOM 0 HD2 PHE A 384 2.436 1.000 0.386 1.00 0.00 H new ATOM 0 HE1 PHE A 384 5.667 -2.355 1.969 1.00 0.00 H new ATOM 0 HE2 PHE A 384 1.903 -1.391 0.215 1.00 0.00 H new ATOM 0 HZ PHE A 384 3.520 -3.074 1.001 1.00 0.00 H new ATOM 293 N ARG A 385 6.483 4.085 2.857 1.00 0.00 N ATOM 294 CA ARG A 385 7.246 5.324 2.951 1.00 0.00 C ATOM 295 C ARG A 385 7.933 5.641 1.626 1.00 0.00 C ATOM 296 O ARG A 385 7.673 6.677 1.012 1.00 0.00 O ATOM 297 CB ARG A 385 8.289 5.222 4.066 1.00 0.00 C ATOM 298 CG ARG A 385 7.760 5.624 5.433 1.00 0.00 C ATOM 299 CD ARG A 385 6.630 4.712 5.883 1.00 0.00 C ATOM 300 NE ARG A 385 6.180 5.024 7.237 1.00 0.00 N ATOM 301 CZ ARG A 385 6.857 4.692 8.331 1.00 0.00 C ATOM 302 NH1 ARG A 385 8.007 4.040 8.231 1.00 0.00 N ATOM 303 NH2 ARG A 385 6.383 5.012 9.529 1.00 0.00 N ATOM 0 H ARG A 385 7.053 3.245 2.760 1.00 0.00 H new ATOM 0 HA ARG A 385 6.552 6.132 3.184 1.00 0.00 H new ATOM 0 HB2 ARG A 385 8.657 4.197 4.115 1.00 0.00 H new ATOM 0 HB3 ARG A 385 9.140 5.855 3.815 1.00 0.00 H new ATOM 0 HG2 ARG A 385 8.569 5.589 6.162 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.406 6.654 5.399 1.00 0.00 H new ATOM 0 HD2 ARG A 385 5.792 4.805 5.192 1.00 0.00 H new ATOM 0 HD3 ARG A 385 6.963 3.675 5.842 1.00 0.00 H new ATOM 0 HE ARG A 385 5.298 5.524 7.349 1.00 0.00 H new ATOM 0 HH11 ARG A 385 8.374 3.792 7.312 1.00 0.00 H new ATOM 0 HH12 ARG A 385 8.524 3.787 9.073 1.00 0.00 H new ATOM 0 HH21 ARG A 385 5.498 5.513 9.610 1.00 0.00 H new ATOM 0 HH22 ARG A 385 6.903 4.757 10.368 1.00 0.00 H new ATOM 317 N VAL A 386 8.811 4.744 1.190 1.00 0.00 N ATOM 318 CA VAL A 386 9.535 4.927 -0.062 1.00 0.00 C ATOM 319 C VAL A 386 8.769 4.321 -1.233 1.00 0.00 C ATOM 320 O VAL A 386 7.712 3.717 -1.053 1.00 0.00 O ATOM 321 CB VAL A 386 10.938 4.295 0.002 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.787 4.984 1.059 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.836 2.802 0.278 1.00 0.00 C ATOM 0 H VAL A 386 9.038 3.882 1.686 1.00 0.00 H new ATOM 0 HA VAL A 386 9.636 6.002 -0.214 1.00 0.00 H new ATOM 0 HB VAL A 386 11.424 4.431 -0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.775 4.524 1.089 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.887 6.041 0.813 1.00 0.00 H new ATOM 0 HG13 VAL A 386 11.309 4.882 2.033 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.836 2.371 0.320 1.00 0.00 H new ATOM 0 HG22 VAL A 386 10.331 2.642 1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 386 10.267 2.323 -0.519 1.00 0.00 H new ATOM 333 N THR A 387 9.311 4.486 -2.436 1.00 0.00 N ATOM 334 CA THR A 387 8.680 3.957 -3.638 1.00 0.00 C ATOM 335 C THR A 387 9.059 2.497 -3.861 1.00 0.00 C ATOM 336 O THR A 387 8.192 1.637 -4.007 1.00 0.00 O ATOM 337 CB THR A 387 9.070 4.773 -4.885 1.00 0.00 C ATOM 338 OG1 THR A 387 8.826 6.165 -4.655 1.00 0.00 O ATOM 339 CG2 THR A 387 8.286 4.310 -6.103 1.00 0.00 C ATOM 0 H THR A 387 10.186 4.982 -2.603 1.00 0.00 H new ATOM 0 HA THR A 387 7.603 4.032 -3.487 1.00 0.00 H new ATOM 0 HB THR A 387 10.132 4.617 -5.076 1.00 0.00 H new ATOM 0 HG1 THR A 387 9.078 6.677 -5.452 1.00 0.00 H new ATOM 0 HG21 THR A 387 8.579 4.901 -6.971 1.00 0.00 H new ATOM 0 HG22 THR A 387 8.497 3.258 -6.293 1.00 0.00 H new ATOM 0 HG23 THR A 387 7.219 4.439 -5.920 1.00 0.00 H new ATOM 347 N GLU A 388 10.360 2.226 -3.886 1.00 0.00 N ATOM 348 CA GLU A 388 10.854 0.869 -4.091 1.00 0.00 C ATOM 349 C GLU A 388 9.936 -0.150 -3.422 1.00 0.00 C ATOM 350 O GLU A 388 9.660 -1.212 -3.979 1.00 0.00 O ATOM 351 CB GLU A 388 12.275 0.731 -3.542 1.00 0.00 C ATOM 352 CG GLU A 388 13.103 -0.325 -4.255 1.00 0.00 C ATOM 353 CD GLU A 388 12.975 -1.695 -3.619 1.00 0.00 C ATOM 354 OE1 GLU A 388 11.842 -2.216 -3.553 1.00 0.00 O ATOM 355 OE2 GLU A 388 14.009 -2.246 -3.186 1.00 0.00 O ATOM 0 H GLU A 388 11.091 2.928 -3.767 1.00 0.00 H new ATOM 0 HA GLU A 388 10.867 0.672 -5.163 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.781 1.693 -3.622 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.223 0.485 -2.481 1.00 0.00 H new ATOM 0 HG2 GLU A 388 12.791 -0.382 -5.298 1.00 0.00 H new ATOM 0 HG3 GLU A 388 14.150 -0.023 -4.251 1.00 0.00 H new ATOM 362 N ALA A 389 9.468 0.181 -2.223 1.00 0.00 N ATOM 363 CA ALA A 389 8.581 -0.703 -1.478 1.00 0.00 C ATOM 364 C ALA A 389 7.352 -1.070 -2.302 1.00 0.00 C ATOM 365 O ALA A 389 7.127 -2.241 -2.612 1.00 0.00 O ATOM 366 CB ALA A 389 8.165 -0.052 -0.167 1.00 0.00 C ATOM 0 H ALA A 389 9.689 1.056 -1.747 1.00 0.00 H new ATOM 0 HA ALA A 389 9.126 -1.621 -1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.503 -0.724 0.379 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.051 0.152 0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.643 0.882 -0.374 1.00 0.00 H new ATOM 372 N LEU A 390 6.560 -0.064 -2.655 1.00 0.00 N ATOM 373 CA LEU A 390 5.352 -0.281 -3.444 1.00 0.00 C ATOM 374 C LEU A 390 5.666 -1.058 -4.718 1.00 0.00 C ATOM 375 O LEU A 390 4.930 -1.968 -5.100 1.00 0.00 O ATOM 376 CB LEU A 390 4.702 1.058 -3.797 1.00 0.00 C ATOM 377 CG LEU A 390 3.858 1.705 -2.698 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.680 3.191 -2.966 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.506 1.015 -2.588 1.00 0.00 C ATOM 0 H LEU A 390 6.732 0.910 -2.407 1.00 0.00 H new ATOM 0 HA LEU A 390 4.657 -0.868 -2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.488 1.757 -4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.071 0.913 -4.674 1.00 0.00 H new ATOM 0 HG LEU A 390 4.381 1.589 -1.749 1.00 0.00 H new ATOM 0 HD11 LEU A 390 3.077 3.634 -2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.656 3.675 -2.993 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.179 3.331 -3.924 1.00 0.00 H new ATOM 0 HD21 LEU A 390 1.919 1.488 -1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 390 1.976 1.099 -3.537 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.653 -0.038 -2.347 1.00 0.00 H new ATOM 391 N ARG A 391 6.766 -0.695 -5.371 1.00 0.00 N ATOM 392 CA ARG A 391 7.178 -1.359 -6.601 1.00 0.00 C ATOM 393 C ARG A 391 7.150 -2.875 -6.437 1.00 0.00 C ATOM 394 O ARG A 391 6.325 -3.560 -7.039 1.00 0.00 O ATOM 395 CB ARG A 391 8.582 -0.905 -7.005 1.00 0.00 C ATOM 396 CG ARG A 391 9.178 -1.711 -8.148 1.00 0.00 C ATOM 397 CD ARG A 391 8.833 -1.102 -9.498 1.00 0.00 C ATOM 398 NE ARG A 391 7.496 -1.485 -9.945 1.00 0.00 N ATOM 399 CZ ARG A 391 7.122 -1.494 -11.219 1.00 0.00 C ATOM 400 NH1 ARG A 391 7.980 -1.144 -12.168 1.00 0.00 N ATOM 401 NH2 ARG A 391 5.888 -1.855 -11.547 1.00 0.00 N ATOM 0 H ARG A 391 7.387 0.055 -5.068 1.00 0.00 H new ATOM 0 HA ARG A 391 6.474 -1.083 -7.386 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.546 0.146 -7.293 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.241 -0.976 -6.139 1.00 0.00 H new ATOM 0 HG2 ARG A 391 10.261 -1.759 -8.035 1.00 0.00 H new ATOM 0 HG3 ARG A 391 8.808 -2.735 -8.104 1.00 0.00 H new ATOM 0 HD2 ARG A 391 8.896 -0.016 -9.433 1.00 0.00 H new ATOM 0 HD3 ARG A 391 9.568 -1.420 -10.238 1.00 0.00 H new ATOM 0 HE ARG A 391 6.812 -1.761 -9.240 1.00 0.00 H new ATOM 0 HH11 ARG A 391 8.930 -0.867 -11.920 1.00 0.00 H new ATOM 0 HH12 ARG A 391 7.690 -1.152 -13.146 1.00 0.00 H new ATOM 0 HH21 ARG A 391 5.226 -2.126 -10.820 1.00 0.00 H new ATOM 0 HH22 ARG A 391 5.602 -1.862 -12.526 1.00 0.00 H new ATOM 415 N GLY A 392 8.059 -3.394 -5.616 1.00 0.00 N ATOM 416 CA GLY A 392 8.122 -4.825 -5.388 1.00 0.00 C ATOM 417 C GLY A 392 6.869 -5.362 -4.724 1.00 0.00 C ATOM 418 O GLY A 392 6.244 -6.297 -5.225 1.00 0.00 O ATOM 0 H GLY A 392 8.753 -2.848 -5.105 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.272 -5.335 -6.339 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.986 -5.053 -4.764 1.00 0.00 H new ATOM 422 N HIS A 393 6.501 -4.770 -3.591 1.00 0.00 N ATOM 423 CA HIS A 393 5.315 -5.196 -2.857 1.00 0.00 C ATOM 424 C HIS A 393 4.148 -5.445 -3.807 1.00 0.00 C ATOM 425 O HIS A 393 3.555 -6.523 -3.808 1.00 0.00 O ATOM 426 CB HIS A 393 4.927 -4.142 -1.819 1.00 0.00 C ATOM 427 CG HIS A 393 3.472 -4.158 -1.465 1.00 0.00 C ATOM 428 ND1 HIS A 393 2.893 -5.152 -0.705 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.477 -3.292 -1.770 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.605 -4.899 -0.559 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.327 -3.775 -1.195 1.00 0.00 N ATOM 0 H HIS A 393 7.007 -3.995 -3.162 1.00 0.00 H new ATOM 0 HA HIS A 393 5.550 -6.130 -2.346 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.514 -4.301 -0.915 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.189 -3.155 -2.200 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.570 -2.390 -2.356 1.00 0.00 H new ATOM 0 HE1 HIS A 393 0.899 -5.507 -0.013 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.408 -3.337 -1.250 1.00 0.00 H new ATOM 439 N MET A 394 3.824 -4.440 -4.615 1.00 0.00 N ATOM 440 CA MET A 394 2.727 -4.552 -5.570 1.00 0.00 C ATOM 441 C MET A 394 2.967 -5.704 -6.540 1.00 0.00 C ATOM 442 O MET A 394 2.062 -6.492 -6.818 1.00 0.00 O ATOM 443 CB MET A 394 2.563 -3.243 -6.345 1.00 0.00 C ATOM 444 CG MET A 394 1.815 -2.169 -5.572 1.00 0.00 C ATOM 445 SD MET A 394 0.033 -2.234 -5.840 1.00 0.00 S ATOM 446 CE MET A 394 -0.152 -1.054 -7.174 1.00 0.00 C ATOM 0 H MET A 394 4.305 -3.540 -4.627 1.00 0.00 H new ATOM 0 HA MET A 394 1.812 -4.754 -5.013 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.549 -2.864 -6.616 1.00 0.00 H new ATOM 0 HB3 MET A 394 2.033 -3.445 -7.276 1.00 0.00 H new ATOM 0 HG2 MET A 394 2.023 -2.281 -4.508 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.187 -1.188 -5.868 1.00 0.00 H new ATOM 0 HE1 MET A 394 -1.203 -0.982 -7.453 1.00 0.00 H new ATOM 0 HE2 MET A 394 0.204 -0.077 -6.848 1.00 0.00 H new ATOM 0 HE3 MET A 394 0.430 -1.383 -8.035 1.00 0.00 H new ATOM 456 N CYS A 395 4.189 -5.796 -7.052 1.00 0.00 N ATOM 457 CA CYS A 395 4.547 -6.853 -7.993 1.00 0.00 C ATOM 458 C CYS A 395 4.033 -8.206 -7.512 1.00 0.00 C ATOM 459 O CYS A 395 3.393 -8.941 -8.263 1.00 0.00 O ATOM 460 CB CYS A 395 6.064 -6.906 -8.179 1.00 0.00 C ATOM 461 SG CYS A 395 6.606 -8.009 -9.505 1.00 0.00 S ATOM 0 H CYS A 395 4.949 -5.152 -6.832 1.00 0.00 H new ATOM 0 HA CYS A 395 4.079 -6.627 -8.951 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.429 -5.900 -8.385 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.523 -7.226 -7.244 1.00 0.00 H new ATOM 0 HG CYS A 395 7.903 -7.985 -9.587 1.00 0.00 H new ATOM 467 N TYR A 396 4.319 -8.528 -6.255 1.00 0.00 N ATOM 468 CA TYR A 396 3.890 -9.795 -5.675 1.00 0.00 C ATOM 469 C TYR A 396 2.442 -9.713 -5.198 1.00 0.00 C ATOM 470 O TYR A 396 1.588 -10.486 -5.635 1.00 0.00 O ATOM 471 CB TYR A 396 4.801 -10.180 -4.508 1.00 0.00 C ATOM 472 CG TYR A 396 6.271 -9.978 -4.796 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.896 -10.659 -5.834 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.036 -9.107 -4.030 1.00 0.00 C ATOM 475 CE1 TYR A 396 8.240 -10.478 -6.100 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.380 -8.918 -4.291 1.00 0.00 C ATOM 477 CZ TYR A 396 8.977 -9.606 -5.326 1.00 0.00 C ATOM 478 OH TYR A 396 10.315 -9.422 -5.588 1.00 0.00 O ATOM 0 H TYR A 396 4.846 -7.929 -5.619 1.00 0.00 H new ATOM 0 HA TYR A 396 3.957 -10.561 -6.448 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.526 -9.590 -3.634 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.629 -11.226 -4.254 1.00 0.00 H new ATOM 0 HD1 TYR A 396 6.322 -11.341 -6.443 1.00 0.00 H new ATOM 0 HD2 TYR A 396 6.572 -8.568 -3.217 1.00 0.00 H new ATOM 0 HE1 TYR A 396 8.711 -11.016 -6.909 1.00 0.00 H new ATOM 0 HE2 TYR A 396 8.959 -8.235 -3.687 1.00 0.00 H new ATOM 0 HH TYR A 396 10.687 -8.775 -4.953 1.00 0.00 H new ATOM 488 N CYS A 397 2.174 -8.771 -4.301 1.00 0.00 N ATOM 489 CA CYS A 397 0.831 -8.586 -3.764 1.00 0.00 C ATOM 490 C CYS A 397 -0.210 -8.618 -4.879 1.00 0.00 C ATOM 491 O CYS A 397 -0.996 -9.560 -4.981 1.00 0.00 O ATOM 492 CB CYS A 397 0.741 -7.261 -3.004 1.00 0.00 C ATOM 493 SG CYS A 397 -0.952 -6.607 -2.847 1.00 0.00 S ATOM 0 H CYS A 397 2.869 -8.123 -3.930 1.00 0.00 H new ATOM 0 HA CYS A 397 0.626 -9.406 -3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.160 -7.397 -2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.359 -6.521 -3.512 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.002 -5.764 -1.859 1.00 0.00 H new ATOM 498 N CYS A 398 -0.207 -7.583 -5.712 1.00 0.00 N ATOM 499 CA CYS A 398 -1.152 -7.491 -6.820 1.00 0.00 C ATOM 500 C CYS A 398 -0.421 -7.265 -8.139 1.00 0.00 C ATOM 501 O CYS A 398 -0.240 -6.134 -8.591 1.00 0.00 O ATOM 502 CB CYS A 398 -2.149 -6.358 -6.574 1.00 0.00 C ATOM 503 SG CYS A 398 -3.769 -6.624 -7.332 1.00 0.00 S ATOM 0 H CYS A 398 0.439 -6.796 -5.642 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.694 -8.434 -6.883 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.279 -6.230 -5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.728 -5.428 -6.957 1.00 0.00 H new ATOM 0 HG CYS A 398 -4.543 -5.614 -7.067 1.00 0.00 H new ATOM 509 N PRO A 399 0.010 -8.365 -8.774 1.00 0.00 N ATOM 510 CA PRO A 399 0.729 -8.313 -10.050 1.00 0.00 C ATOM 511 C PRO A 399 -0.169 -7.881 -11.204 1.00 0.00 C ATOM 512 O PRO A 399 0.315 -7.476 -12.260 1.00 0.00 O ATOM 513 CB PRO A 399 1.201 -9.755 -10.251 1.00 0.00 C ATOM 514 CG PRO A 399 0.234 -10.582 -9.476 1.00 0.00 C ATOM 515 CD PRO A 399 -0.171 -9.746 -8.294 1.00 0.00 C ATOM 0 HA PRO A 399 1.539 -7.584 -10.032 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.199 -10.029 -11.306 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.219 -9.892 -9.888 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.632 -10.843 -10.085 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.691 -11.518 -9.154 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.203 -9.938 -8.001 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.451 -9.953 -7.423 1.00 0.00 H new