USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 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 171:sc= 0.00229 USER MOD Set 1.2: A 380 CYS SG : rot -57:sc= 0.532 USER MOD Set 1.3: A 393 HIS : no HD1:sc= -0.17 K(o=0.37,f=-4.5!) USER MOD Set 1.4: A 397 CYS SG : rot 160:sc= 0.00187 USER MOD Single : A 375 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0531) USER MOD Single : A 381 ASN : amide:sc= -0.178 K(o=-0.18,f=-2.2!) USER MOD Single : A 383 GLN : amide:sc= -0.0963 K(o=-0.096,f=-0.83) 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 0.558 7.421 -2.259 1.00 0.00 N ATOM 134 CA LYS A 375 0.499 6.097 -2.866 1.00 0.00 C ATOM 135 C LYS A 375 0.022 5.056 -1.858 1.00 0.00 C ATOM 136 O LYS A 375 0.581 4.933 -0.768 1.00 0.00 O ATOM 137 CB LYS A 375 1.874 5.702 -3.411 1.00 0.00 C ATOM 138 CG LYS A 375 2.229 6.386 -4.720 1.00 0.00 C ATOM 139 CD LYS A 375 1.691 5.616 -5.915 1.00 0.00 C ATOM 140 CE LYS A 375 2.214 6.185 -7.225 1.00 0.00 C ATOM 141 NZ LYS A 375 3.650 5.853 -7.440 1.00 0.00 N ATOM 0 HA LYS A 375 -0.215 6.134 -3.689 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.633 5.943 -2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 375 1.902 4.622 -3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 375 1.823 7.398 -4.725 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.312 6.477 -4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 375 1.977 4.567 -5.832 1.00 0.00 H new ATOM 0 HD3 LYS A 375 0.602 5.651 -5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 375 1.623 5.793 -8.053 1.00 0.00 H new ATOM 0 HE3 LYS A 375 2.087 7.268 -7.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 3.928 6.124 -8.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 4.233 6.372 -6.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 3.793 4.831 -7.312 1.00 0.00 H new ATOM 155 N ILE A 376 -1.012 4.310 -2.230 1.00 0.00 N ATOM 156 CA ILE A 376 -1.562 3.279 -1.359 1.00 0.00 C ATOM 157 C ILE A 376 -2.171 2.140 -2.170 1.00 0.00 C ATOM 158 O ILE A 376 -3.172 2.324 -2.864 1.00 0.00 O ATOM 159 CB ILE A 376 -2.635 3.852 -0.415 1.00 0.00 C ATOM 160 CG1 ILE A 376 -2.033 4.944 0.473 1.00 0.00 C ATOM 161 CG2 ILE A 376 -3.240 2.745 0.435 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.052 5.640 1.349 1.00 0.00 C ATOM 0 H ILE A 376 -1.486 4.400 -3.129 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.733 2.895 -0.764 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.428 4.295 -1.017 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.263 4.503 1.106 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.542 5.685 -0.158 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -3.997 3.167 1.097 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.700 1.999 -0.213 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.458 2.275 1.031 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.555 6.401 1.951 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.810 6.110 0.722 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.526 4.911 2.006 1.00 0.00 H new ATOM 174 N CYS A 377 -1.562 0.963 -2.078 1.00 0.00 N ATOM 175 CA CYS A 377 -2.044 -0.207 -2.802 1.00 0.00 C ATOM 176 C CYS A 377 -3.565 -0.301 -2.732 1.00 0.00 C ATOM 177 O CYS A 377 -4.152 -0.489 -1.666 1.00 0.00 O ATOM 178 CB CYS A 377 -1.416 -1.480 -2.231 1.00 0.00 C ATOM 179 SG CYS A 377 -1.735 -2.975 -3.222 1.00 0.00 S ATOM 0 H CYS A 377 -0.733 0.794 -1.509 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.752 -0.103 -3.847 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.339 -1.335 -2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.795 -1.638 -1.221 1.00 0.00 H new ATOM 0 HG CYS A 377 -1.011 -3.957 -2.772 1.00 0.00 H new ATOM 184 N PRO A 378 -4.221 -0.168 -3.895 1.00 0.00 N ATOM 185 CA PRO A 378 -5.682 -0.236 -3.992 1.00 0.00 C ATOM 186 C PRO A 378 -6.215 -1.641 -3.740 1.00 0.00 C ATOM 187 O PRO A 378 -7.414 -1.892 -3.863 1.00 0.00 O ATOM 188 CB PRO A 378 -5.961 0.191 -5.435 1.00 0.00 C ATOM 189 CG PRO A 378 -4.713 -0.144 -6.178 1.00 0.00 C ATOM 190 CD PRO A 378 -3.585 0.058 -5.204 1.00 0.00 C ATOM 0 HA PRO A 378 -6.170 0.390 -3.245 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.820 -0.339 -5.845 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -6.184 1.256 -5.496 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.738 -1.172 -6.539 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -4.594 0.498 -7.051 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.770 -0.644 -5.382 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -3.164 1.061 -5.279 1.00 0.00 H new ATOM 198 N ARG A 379 -5.318 -2.556 -3.386 1.00 0.00 N ATOM 199 CA ARG A 379 -5.699 -3.937 -3.117 1.00 0.00 C ATOM 200 C ARG A 379 -5.670 -4.227 -1.620 1.00 0.00 C ATOM 201 O ARG A 379 -6.704 -4.500 -1.009 1.00 0.00 O ATOM 202 CB ARG A 379 -4.763 -4.899 -3.852 1.00 0.00 C ATOM 203 CG ARG A 379 -5.089 -6.364 -3.616 1.00 0.00 C ATOM 204 CD ARG A 379 -6.311 -6.798 -4.411 1.00 0.00 C ATOM 205 NE ARG A 379 -6.967 -7.959 -3.815 1.00 0.00 N ATOM 206 CZ ARG A 379 -8.250 -8.253 -3.999 1.00 0.00 C ATOM 207 NH1 ARG A 379 -9.009 -7.475 -4.758 1.00 0.00 N ATOM 208 NH2 ARG A 379 -8.775 -9.327 -3.423 1.00 0.00 N ATOM 0 H ARG A 379 -4.322 -2.365 -3.279 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.717 -4.084 -3.478 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.810 -4.693 -4.921 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.738 -4.708 -3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.234 -6.978 -3.897 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.266 -6.532 -2.554 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -7.019 -5.971 -4.468 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -6.014 -7.034 -5.433 1.00 0.00 H new ATOM 0 HE ARG A 379 -6.410 -8.578 -3.226 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -8.609 -6.649 -5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -9.993 -7.703 -4.898 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -8.194 -9.928 -2.838 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -9.760 -9.552 -3.565 1.00 0.00 H new ATOM 222 N CYS A 380 -4.479 -4.167 -1.033 1.00 0.00 N ATOM 223 CA CYS A 380 -4.314 -4.424 0.392 1.00 0.00 C ATOM 224 C CYS A 380 -4.487 -3.141 1.200 1.00 0.00 C ATOM 225 O CYS A 380 -4.747 -3.182 2.402 1.00 0.00 O ATOM 226 CB CYS A 380 -2.936 -5.029 0.666 1.00 0.00 C ATOM 227 SG CYS A 380 -1.544 -3.948 0.208 1.00 0.00 S ATOM 0 H CYS A 380 -3.613 -3.942 -1.523 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.083 -5.133 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -2.861 -5.270 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -2.848 -5.968 0.119 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.635 -3.633 -1.050 1.00 0.00 H new ATOM 232 N ASN A 381 -4.342 -2.002 0.530 1.00 0.00 N ATOM 233 CA ASN A 381 -4.483 -0.707 1.185 1.00 0.00 C ATOM 234 C ASN A 381 -3.443 -0.540 2.289 1.00 0.00 C ATOM 235 O ASN A 381 -3.778 -0.211 3.427 1.00 0.00 O ATOM 236 CB ASN A 381 -5.890 -0.556 1.767 1.00 0.00 C ATOM 237 CG ASN A 381 -6.860 0.064 0.780 1.00 0.00 C ATOM 238 OD1 ASN A 381 -6.452 0.677 -0.207 1.00 0.00 O ATOM 239 ND2 ASN A 381 -8.152 -0.093 1.042 1.00 0.00 N ATOM 0 H ASN A 381 -4.127 -1.950 -0.466 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.322 0.070 0.437 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -6.261 -1.535 2.071 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.845 0.061 2.664 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -8.852 0.302 0.413 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -8.445 -0.609 1.872 1.00 0.00 H new ATOM 246 N ALA A 382 -2.180 -0.769 1.945 1.00 0.00 N ATOM 247 CA ALA A 382 -1.091 -0.642 2.906 1.00 0.00 C ATOM 248 C ALA A 382 -0.376 0.696 2.750 1.00 0.00 C ATOM 249 O ALA A 382 -0.189 1.184 1.636 1.00 0.00 O ATOM 250 CB ALA A 382 -0.107 -1.791 2.743 1.00 0.00 C ATOM 0 H ALA A 382 -1.886 -1.043 1.008 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.517 -0.682 3.909 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.701 -1.684 3.467 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.621 -2.737 2.911 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.305 -1.777 1.734 1.00 0.00 H new ATOM 256 N GLN A 383 0.021 1.283 3.875 1.00 0.00 N ATOM 257 CA GLN A 383 0.714 2.566 3.862 1.00 0.00 C ATOM 258 C GLN A 383 2.225 2.367 3.787 1.00 0.00 C ATOM 259 O GLN A 383 2.804 1.628 4.583 1.00 0.00 O ATOM 260 CB GLN A 383 0.356 3.376 5.109 1.00 0.00 C ATOM 261 CG GLN A 383 0.393 4.879 4.890 1.00 0.00 C ATOM 262 CD GLN A 383 1.774 5.467 5.105 1.00 0.00 C ATOM 263 OE1 GLN A 383 2.492 5.074 6.026 1.00 0.00 O ATOM 264 NE2 GLN A 383 2.155 6.413 4.255 1.00 0.00 N ATOM 0 H GLN A 383 -0.125 0.891 4.805 1.00 0.00 H new ATOM 0 HA GLN A 383 0.393 3.115 2.977 1.00 0.00 H new ATOM 0 HB2 GLN A 383 -0.641 3.091 5.443 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.047 3.117 5.911 1.00 0.00 H new ATOM 0 HG2 GLN A 383 0.061 5.103 3.876 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -0.312 5.359 5.569 1.00 0.00 H new ATOM 0 HE21 GLN A 383 1.528 6.708 3.506 1.00 0.00 H new ATOM 0 HE22 GLN A 383 3.074 6.844 4.351 1.00 0.00 H new ATOM 273 N PHE A 384 2.857 3.031 2.825 1.00 0.00 N ATOM 274 CA PHE A 384 4.300 2.927 2.645 1.00 0.00 C ATOM 275 C PHE A 384 4.952 4.306 2.667 1.00 0.00 C ATOM 276 O PHE A 384 4.272 5.328 2.572 1.00 0.00 O ATOM 277 CB PHE A 384 4.621 2.219 1.327 1.00 0.00 C ATOM 278 CG PHE A 384 4.478 0.726 1.398 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.417 -0.042 2.068 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.405 0.090 0.795 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.288 -1.417 2.135 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.271 -1.284 0.860 1.00 0.00 C ATOM 283 CZ PHE A 384 4.214 -2.039 1.530 1.00 0.00 C ATOM 0 H PHE A 384 2.392 3.647 2.158 1.00 0.00 H new ATOM 0 HA PHE A 384 4.703 2.341 3.471 1.00 0.00 H new ATOM 0 HB2 PHE A 384 3.962 2.602 0.548 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.641 2.465 1.031 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.259 0.439 2.543 1.00 0.00 H new ATOM 0 HD2 PHE A 384 2.665 0.674 0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 384 6.027 -2.004 2.660 1.00 0.00 H new ATOM 0 HE2 PHE A 384 2.429 -1.767 0.387 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.111 -3.113 1.580 1.00 0.00 H new ATOM 293 N ARG A 385 6.275 4.326 2.793 1.00 0.00 N ATOM 294 CA ARG A 385 7.020 5.579 2.829 1.00 0.00 C ATOM 295 C ARG A 385 7.856 5.751 1.564 1.00 0.00 C ATOM 296 O ARG A 385 7.857 6.817 0.947 1.00 0.00 O ATOM 297 CB ARG A 385 7.925 5.624 4.062 1.00 0.00 C ATOM 298 CG ARG A 385 8.883 6.804 4.071 1.00 0.00 C ATOM 299 CD ARG A 385 9.413 7.080 5.470 1.00 0.00 C ATOM 300 NE ARG A 385 8.489 7.895 6.254 1.00 0.00 N ATOM 301 CZ ARG A 385 8.773 8.374 7.459 1.00 0.00 C ATOM 302 NH1 ARG A 385 9.950 8.122 8.016 1.00 0.00 N ATOM 303 NH2 ARG A 385 7.880 9.108 8.111 1.00 0.00 N ATOM 0 H ARG A 385 6.853 3.489 2.872 1.00 0.00 H new ATOM 0 HA ARG A 385 6.303 6.398 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 385 7.304 5.664 4.957 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.500 4.699 4.114 1.00 0.00 H new ATOM 0 HG2 ARG A 385 9.716 6.603 3.398 1.00 0.00 H new ATOM 0 HG3 ARG A 385 8.374 7.690 3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 385 9.589 6.135 5.984 1.00 0.00 H new ATOM 0 HD3 ARG A 385 10.375 7.588 5.400 1.00 0.00 H new ATOM 0 HE ARG A 385 7.575 8.108 5.854 1.00 0.00 H new ATOM 0 HH11 ARG A 385 10.640 7.559 7.518 1.00 0.00 H new ATOM 0 HH12 ARG A 385 10.166 8.491 8.942 1.00 0.00 H new ATOM 0 HH21 ARG A 385 6.974 9.305 7.686 1.00 0.00 H new ATOM 0 HH22 ARG A 385 8.100 9.475 9.037 1.00 0.00 H new ATOM 317 N VAL A 386 8.569 4.695 1.184 1.00 0.00 N ATOM 318 CA VAL A 386 9.409 4.729 -0.007 1.00 0.00 C ATOM 319 C VAL A 386 8.705 4.082 -1.195 1.00 0.00 C ATOM 320 O VAL A 386 7.731 3.348 -1.029 1.00 0.00 O ATOM 321 CB VAL A 386 10.751 4.012 0.233 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.553 4.725 1.311 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.517 2.555 0.606 1.00 0.00 C ATOM 0 H VAL A 386 8.581 3.806 1.684 1.00 0.00 H new ATOM 0 HA VAL A 386 9.601 5.779 -0.230 1.00 0.00 H new ATOM 0 HB VAL A 386 11.328 4.039 -0.692 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.498 4.204 1.466 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.751 5.750 0.999 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.985 4.733 2.242 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.476 2.063 0.772 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.920 2.504 1.517 1.00 0.00 H new ATOM 0 HG23 VAL A 386 9.987 2.053 -0.203 1.00 0.00 H new ATOM 333 N THR A 387 9.205 4.360 -2.395 1.00 0.00 N ATOM 334 CA THR A 387 8.624 3.806 -3.612 1.00 0.00 C ATOM 335 C THR A 387 9.043 2.354 -3.810 1.00 0.00 C ATOM 336 O THR A 387 8.200 1.473 -3.971 1.00 0.00 O ATOM 337 CB THR A 387 9.037 4.621 -4.852 1.00 0.00 C ATOM 338 OG1 THR A 387 8.654 5.991 -4.688 1.00 0.00 O ATOM 339 CG2 THR A 387 8.392 4.057 -6.109 1.00 0.00 C ATOM 0 H THR A 387 10.011 4.966 -2.550 1.00 0.00 H new ATOM 0 HA THR A 387 7.541 3.856 -3.497 1.00 0.00 H new ATOM 0 HB THR A 387 10.120 4.557 -4.957 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.922 6.503 -5.480 1.00 0.00 H new ATOM 0 HG21 THR A 387 8.698 4.649 -6.972 1.00 0.00 H new ATOM 0 HG22 THR A 387 8.708 3.023 -6.247 1.00 0.00 H new ATOM 0 HG23 THR A 387 7.307 4.095 -6.010 1.00 0.00 H new ATOM 347 N GLU A 388 10.350 2.113 -3.795 1.00 0.00 N ATOM 348 CA GLU A 388 10.880 0.766 -3.973 1.00 0.00 C ATOM 349 C GLU A 388 9.957 -0.270 -3.337 1.00 0.00 C ATOM 350 O GLU A 388 9.678 -1.314 -3.927 1.00 0.00 O ATOM 351 CB GLU A 388 12.280 0.659 -3.365 1.00 0.00 C ATOM 352 CG GLU A 388 12.323 0.973 -1.879 1.00 0.00 C ATOM 353 CD GLU A 388 13.738 1.132 -1.358 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.355 2.185 -1.624 1.00 0.00 O ATOM 355 OE2 GLU A 388 14.229 0.203 -0.682 1.00 0.00 O ATOM 0 H GLU A 388 11.061 2.832 -3.662 1.00 0.00 H new ATOM 0 HA GLU A 388 10.941 0.566 -5.043 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.661 -0.350 -3.526 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.949 1.340 -3.891 1.00 0.00 H new ATOM 0 HG2 GLU A 388 11.764 1.889 -1.689 1.00 0.00 H new ATOM 0 HG3 GLU A 388 11.824 0.176 -1.328 1.00 0.00 H new ATOM 362 N ALA A 389 9.487 0.027 -2.130 1.00 0.00 N ATOM 363 CA ALA A 389 8.595 -0.877 -1.414 1.00 0.00 C ATOM 364 C ALA A 389 7.383 -1.239 -2.265 1.00 0.00 C ATOM 365 O ALA A 389 7.153 -2.410 -2.570 1.00 0.00 O ATOM 366 CB ALA A 389 8.152 -0.250 -0.100 1.00 0.00 C ATOM 0 H ALA A 389 9.709 0.886 -1.627 1.00 0.00 H new ATOM 0 HA ALA A 389 9.143 -1.795 -1.199 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.486 -0.936 0.424 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.026 -0.048 0.519 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.626 0.683 -0.301 1.00 0.00 H new ATOM 372 N LEU A 390 6.609 -0.229 -2.644 1.00 0.00 N ATOM 373 CA LEU A 390 5.418 -0.441 -3.459 1.00 0.00 C ATOM 374 C LEU A 390 5.761 -1.200 -4.737 1.00 0.00 C ATOM 375 O LEU A 390 5.062 -2.138 -5.120 1.00 0.00 O ATOM 376 CB LEU A 390 4.768 0.899 -3.808 1.00 0.00 C ATOM 377 CG LEU A 390 3.902 1.529 -2.717 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.608 2.985 -3.043 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.607 0.747 -2.546 1.00 0.00 C ATOM 0 H LEU A 390 6.785 0.746 -2.400 1.00 0.00 H new ATOM 0 HA LEU A 390 4.714 -1.039 -2.880 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.556 1.605 -4.071 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.153 0.761 -4.698 1.00 0.00 H new ATOM 0 HG LEU A 390 4.452 1.492 -1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 390 2.991 3.417 -2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.544 3.538 -3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.078 3.045 -3.994 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.003 1.210 -1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.053 0.752 -3.484 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.837 -0.281 -2.266 1.00 0.00 H new ATOM 391 N ARG A 391 6.843 -0.789 -5.391 1.00 0.00 N ATOM 392 CA ARG A 391 7.279 -1.431 -6.625 1.00 0.00 C ATOM 393 C ARG A 391 7.239 -2.951 -6.491 1.00 0.00 C ATOM 394 O ARG A 391 6.486 -3.626 -7.192 1.00 0.00 O ATOM 395 CB ARG A 391 8.695 -0.978 -6.987 1.00 0.00 C ATOM 396 CG ARG A 391 8.777 0.476 -7.421 1.00 0.00 C ATOM 397 CD ARG A 391 8.138 0.687 -8.785 1.00 0.00 C ATOM 398 NE ARG A 391 8.964 0.154 -9.865 1.00 0.00 N ATOM 399 CZ ARG A 391 8.481 -0.221 -11.044 1.00 0.00 C ATOM 400 NH1 ARG A 391 7.183 -0.122 -11.294 1.00 0.00 N ATOM 401 NH2 ARG A 391 9.297 -0.696 -11.976 1.00 0.00 N ATOM 0 H ARG A 391 7.433 -0.015 -5.087 1.00 0.00 H new ATOM 0 HA ARG A 391 6.595 -1.135 -7.420 1.00 0.00 H new ATOM 0 HB2 ARG A 391 9.347 -1.129 -6.126 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.075 -1.610 -7.790 1.00 0.00 H new ATOM 0 HG2 ARG A 391 8.279 1.106 -6.683 1.00 0.00 H new ATOM 0 HG3 ARG A 391 9.821 0.789 -7.455 1.00 0.00 H new ATOM 0 HD2 ARG A 391 7.160 0.206 -8.805 1.00 0.00 H new ATOM 0 HD3 ARG A 391 7.973 1.752 -8.947 1.00 0.00 H new ATOM 0 HE ARG A 391 9.967 0.065 -9.705 1.00 0.00 H new ATOM 0 HH11 ARG A 391 6.553 0.243 -10.580 1.00 0.00 H new ATOM 0 HH12 ARG A 391 6.815 -0.411 -12.200 1.00 0.00 H new ATOM 0 HH21 ARG A 391 10.296 -0.774 -11.787 1.00 0.00 H new ATOM 0 HH22 ARG A 391 8.925 -0.984 -12.881 1.00 0.00 H new ATOM 415 N GLY A 392 8.055 -3.482 -5.586 1.00 0.00 N ATOM 416 CA GLY A 392 8.097 -4.918 -5.377 1.00 0.00 C ATOM 417 C GLY A 392 6.840 -5.445 -4.716 1.00 0.00 C ATOM 418 O GLY A 392 6.154 -6.306 -5.267 1.00 0.00 O ATOM 0 H GLY A 392 8.688 -2.944 -4.994 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.236 -5.418 -6.336 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.960 -5.167 -4.760 1.00 0.00 H new ATOM 422 N HIS A 393 6.536 -4.928 -3.529 1.00 0.00 N ATOM 423 CA HIS A 393 5.352 -5.353 -2.790 1.00 0.00 C ATOM 424 C HIS A 393 4.165 -5.543 -3.730 1.00 0.00 C ATOM 425 O HIS A 393 3.489 -6.570 -3.691 1.00 0.00 O ATOM 426 CB HIS A 393 5.004 -4.328 -1.710 1.00 0.00 C ATOM 427 CG HIS A 393 3.569 -4.373 -1.283 1.00 0.00 C ATOM 428 ND1 HIS A 393 3.133 -5.085 -0.186 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.470 -3.786 -1.810 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.826 -4.936 -0.059 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.399 -4.152 -1.032 1.00 0.00 N ATOM 0 H HIS A 393 7.093 -4.215 -3.059 1.00 0.00 H new ATOM 0 HA HIS A 393 5.573 -6.309 -2.315 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.639 -4.498 -0.841 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.233 -3.329 -2.081 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.440 -3.148 -2.681 1.00 0.00 H new ATOM 0 HE1 HIS A 393 1.211 -5.380 0.710 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.432 -3.865 -1.181 1.00 0.00 H new ATOM 439 N MET A 394 3.917 -4.545 -4.572 1.00 0.00 N ATOM 440 CA MET A 394 2.811 -4.603 -5.521 1.00 0.00 C ATOM 441 C MET A 394 3.023 -5.724 -6.534 1.00 0.00 C ATOM 442 O MET A 394 2.120 -6.522 -6.788 1.00 0.00 O ATOM 443 CB MET A 394 2.664 -3.264 -6.247 1.00 0.00 C ATOM 444 CG MET A 394 2.074 -2.164 -5.380 1.00 0.00 C ATOM 445 SD MET A 394 2.195 -0.536 -6.146 1.00 0.00 S ATOM 446 CE MET A 394 0.688 -0.506 -7.114 1.00 0.00 C ATOM 0 H MET A 394 4.467 -3.687 -4.617 1.00 0.00 H new ATOM 0 HA MET A 394 1.897 -4.808 -4.964 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.642 -2.946 -6.607 1.00 0.00 H new ATOM 0 HB3 MET A 394 2.031 -3.403 -7.124 1.00 0.00 H new ATOM 0 HG2 MET A 394 1.027 -2.389 -5.177 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.589 -2.148 -4.419 1.00 0.00 H new ATOM 0 HE1 MET A 394 0.618 0.441 -7.649 1.00 0.00 H new ATOM 0 HE2 MET A 394 0.700 -1.327 -7.831 1.00 0.00 H new ATOM 0 HE3 MET A 394 -0.172 -0.614 -6.452 1.00 0.00 H new ATOM 456 N CYS A 395 4.219 -5.777 -7.109 1.00 0.00 N ATOM 457 CA CYS A 395 4.548 -6.800 -8.095 1.00 0.00 C ATOM 458 C CYS A 395 4.040 -8.168 -7.651 1.00 0.00 C ATOM 459 O CYS A 395 3.519 -8.940 -8.456 1.00 0.00 O ATOM 460 CB CYS A 395 6.060 -6.853 -8.321 1.00 0.00 C ATOM 461 SG CYS A 395 6.541 -7.439 -9.962 1.00 0.00 S ATOM 0 H CYS A 395 4.977 -5.124 -6.910 1.00 0.00 H new ATOM 0 HA CYS A 395 4.057 -6.537 -9.032 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.475 -5.857 -8.167 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.506 -7.504 -7.569 1.00 0.00 H new ATOM 0 HG CYS A 395 7.837 -7.447 -10.057 1.00 0.00 H new ATOM 467 N TYR A 396 4.196 -8.461 -6.365 1.00 0.00 N ATOM 468 CA TYR A 396 3.756 -9.738 -5.813 1.00 0.00 C ATOM 469 C TYR A 396 2.304 -9.661 -5.352 1.00 0.00 C ATOM 470 O TYR A 396 1.440 -10.377 -5.859 1.00 0.00 O ATOM 471 CB TYR A 396 4.653 -10.148 -4.644 1.00 0.00 C ATOM 472 CG TYR A 396 6.056 -10.529 -5.062 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.346 -11.817 -5.497 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.090 -9.603 -5.020 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.626 -12.170 -5.879 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.373 -9.947 -5.401 1.00 0.00 C ATOM 477 CZ TYR A 396 8.636 -11.231 -5.830 1.00 0.00 C ATOM 478 OH TYR A 396 9.912 -11.578 -6.209 1.00 0.00 O ATOM 0 H TYR A 396 4.624 -7.832 -5.685 1.00 0.00 H new ATOM 0 HA TYR A 396 3.829 -10.489 -6.599 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.706 -9.325 -3.932 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.196 -10.990 -4.124 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.558 -12.554 -5.537 1.00 0.00 H new ATOM 0 HD2 TYR A 396 6.888 -8.597 -4.684 1.00 0.00 H new ATOM 0 HE1 TYR A 396 7.835 -13.175 -6.214 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.165 -9.214 -5.363 1.00 0.00 H new ATOM 0 HH TYR A 396 10.503 -10.802 -6.116 1.00 0.00 H new ATOM 488 N CYS A 397 2.042 -8.786 -4.387 1.00 0.00 N ATOM 489 CA CYS A 397 0.696 -8.613 -3.856 1.00 0.00 C ATOM 490 C CYS A 397 -0.313 -8.417 -4.984 1.00 0.00 C ATOM 491 O CYS A 397 -1.234 -9.218 -5.152 1.00 0.00 O ATOM 492 CB CYS A 397 0.651 -7.417 -2.903 1.00 0.00 C ATOM 493 SG CYS A 397 -1.033 -6.847 -2.504 1.00 0.00 S ATOM 0 H CYS A 397 2.745 -8.185 -3.957 1.00 0.00 H new ATOM 0 HA CYS A 397 0.430 -9.516 -3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.161 -7.684 -1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.207 -6.591 -3.347 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.007 -6.149 -1.407 1.00 0.00 H new ATOM 498 N CYS A 398 -0.133 -7.349 -5.752 1.00 0.00 N ATOM 499 CA CYS A 398 -1.027 -7.047 -6.864 1.00 0.00 C ATOM 500 C CYS A 398 -0.241 -6.845 -8.155 1.00 0.00 C ATOM 501 O CYS A 398 0.088 -5.723 -8.542 1.00 0.00 O ATOM 502 CB CYS A 398 -1.855 -5.799 -6.556 1.00 0.00 C ATOM 503 SG CYS A 398 -3.172 -5.472 -7.751 1.00 0.00 S ATOM 0 H CYS A 398 0.624 -6.677 -5.625 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.698 -7.895 -6.998 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.297 -5.905 -5.565 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.191 -4.936 -6.519 1.00 0.00 H new ATOM 0 HG CYS A 398 -3.817 -4.398 -7.403 1.00 0.00 H new ATOM 509 N PRO A 399 0.071 -7.956 -8.839 1.00 0.00 N ATOM 510 CA PRO A 399 0.824 -7.928 -10.096 1.00 0.00 C ATOM 511 C PRO A 399 0.014 -7.331 -11.243 1.00 0.00 C ATOM 512 O PRO A 399 0.511 -6.492 -11.993 1.00 0.00 O ATOM 513 CB PRO A 399 1.123 -9.404 -10.364 1.00 0.00 C ATOM 514 CG PRO A 399 0.043 -10.145 -9.654 1.00 0.00 C ATOM 515 CD PRO A 399 -0.289 -9.327 -8.437 1.00 0.00 C ATOM 0 HA PRO A 399 1.716 -7.305 -10.023 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.116 -9.622 -11.432 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.107 -9.683 -9.988 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.832 -10.267 -10.293 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.375 -11.145 -9.374 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.344 -9.405 -8.176 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.280 -9.653 -7.566 1.00 0.00 H new