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 -130:sc= -0.152 USER MOD Set 1.2: A 380 CYS SG : rot 180:sc= -3.62! USER MOD Set 1.3: A 393 HIS : no HD1:sc= 0.00653 K(o=-3.8,f=-6) USER MOD Set 1.4: A 397 CYS SG : rot 169:sc=-0.00382 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= -0.296 X(o=-0.3,f=0) USER MOD Single : A 383 GLN : amide:sc= -0.113 K(o=-0.11,f=-2!) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 157:sc= -0.157 (180deg=-0.54) 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= -0.0236 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.572 7.434 -2.011 1.00 0.00 N ATOM 134 CA LYS A 375 0.692 6.107 -2.603 1.00 0.00 C ATOM 135 C LYS A 375 0.267 5.028 -1.612 1.00 0.00 C ATOM 136 O LYS A 375 0.808 4.937 -0.510 1.00 0.00 O ATOM 137 CB LYS A 375 2.132 5.857 -3.058 1.00 0.00 C ATOM 138 CG LYS A 375 2.624 6.855 -4.092 1.00 0.00 C ATOM 139 CD LYS A 375 2.026 6.580 -5.461 1.00 0.00 C ATOM 140 CE LYS A 375 2.211 7.764 -6.398 1.00 0.00 C ATOM 141 NZ LYS A 375 1.119 7.849 -7.407 1.00 0.00 N ATOM 0 HA LYS A 375 0.031 6.062 -3.468 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.790 5.892 -2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.204 4.851 -3.472 1.00 0.00 H new ATOM 0 HG2 LYS A 375 2.364 7.865 -3.777 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.711 6.811 -4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 375 2.495 5.696 -5.893 1.00 0.00 H new ATOM 0 HD3 LYS A 375 0.964 6.359 -5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 375 2.241 8.686 -5.817 1.00 0.00 H new ATOM 0 HE3 LYS A 375 3.171 7.677 -6.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 1.282 8.669 -8.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 1.106 6.980 -7.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 0.206 7.958 -6.922 1.00 0.00 H new ATOM 155 N ILE A 376 -0.704 4.214 -2.011 1.00 0.00 N ATOM 156 CA ILE A 376 -1.199 3.140 -1.158 1.00 0.00 C ATOM 157 C ILE A 376 -1.697 1.963 -1.989 1.00 0.00 C ATOM 158 O ILE A 376 -2.559 2.120 -2.855 1.00 0.00 O ATOM 159 CB ILE A 376 -2.339 3.628 -0.244 1.00 0.00 C ATOM 160 CG1 ILE A 376 -1.857 4.782 0.637 1.00 0.00 C ATOM 161 CG2 ILE A 376 -2.859 2.482 0.611 1.00 0.00 C ATOM 162 CD1 ILE A 376 -2.935 5.347 1.536 1.00 0.00 C ATOM 0 H ILE A 376 -1.164 4.277 -2.919 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.362 2.816 -0.540 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.156 3.990 -0.868 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.026 4.436 1.252 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.472 5.578 0.000 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -3.664 2.842 1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.236 1.689 -0.034 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.050 2.093 1.229 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.522 6.161 2.132 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.757 5.724 0.927 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.304 4.564 2.198 1.00 0.00 H new ATOM 174 N CYS A 377 -1.150 0.782 -1.720 1.00 0.00 N ATOM 175 CA CYS A 377 -1.539 -0.424 -2.441 1.00 0.00 C ATOM 176 C CYS A 377 -3.047 -0.458 -2.671 1.00 0.00 C ATOM 177 O CYS A 377 -3.842 -0.525 -1.733 1.00 0.00 O ATOM 178 CB CYS A 377 -1.102 -1.669 -1.668 1.00 0.00 C ATOM 179 SG CYS A 377 -0.734 -3.108 -2.723 1.00 0.00 S ATOM 0 H CYS A 377 -0.435 0.635 -1.007 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.041 -0.413 -3.411 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.216 -1.427 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.888 -1.940 -0.963 1.00 0.00 H new ATOM 0 HG CYS A 377 -1.364 -4.151 -2.270 1.00 0.00 H new ATOM 184 N PRO A 378 -3.452 -0.410 -3.949 1.00 0.00 N ATOM 185 CA PRO A 378 -4.867 -0.435 -4.332 1.00 0.00 C ATOM 186 C PRO A 378 -5.513 -1.792 -4.076 1.00 0.00 C ATOM 187 O PRO A 378 -6.673 -2.014 -4.425 1.00 0.00 O ATOM 188 CB PRO A 378 -4.833 -0.134 -5.833 1.00 0.00 C ATOM 189 CG PRO A 378 -3.483 -0.579 -6.278 1.00 0.00 C ATOM 190 CD PRO A 378 -2.561 -0.328 -5.118 1.00 0.00 C ATOM 0 HA PRO A 378 -5.458 0.275 -3.754 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -5.621 -0.670 -6.362 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -4.984 0.928 -6.027 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -3.490 -1.635 -6.550 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -3.161 -0.025 -7.160 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -1.765 -1.071 -5.069 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.082 0.648 -5.190 1.00 0.00 H new ATOM 198 N ARG A 379 -4.756 -2.696 -3.463 1.00 0.00 N ATOM 199 CA ARG A 379 -5.256 -4.032 -3.160 1.00 0.00 C ATOM 200 C ARG A 379 -5.474 -4.204 -1.660 1.00 0.00 C ATOM 201 O ARG A 379 -6.559 -4.586 -1.219 1.00 0.00 O ATOM 202 CB ARG A 379 -4.278 -5.093 -3.669 1.00 0.00 C ATOM 203 CG ARG A 379 -4.672 -6.513 -3.297 1.00 0.00 C ATOM 204 CD ARG A 379 -4.161 -7.518 -4.317 1.00 0.00 C ATOM 205 NE ARG A 379 -4.923 -8.764 -4.287 1.00 0.00 N ATOM 206 CZ ARG A 379 -4.965 -9.624 -5.298 1.00 0.00 C ATOM 207 NH1 ARG A 379 -4.291 -9.376 -6.412 1.00 0.00 N ATOM 208 NH2 ARG A 379 -5.682 -10.736 -5.195 1.00 0.00 N ATOM 0 H ARG A 379 -3.795 -2.528 -3.166 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.214 -4.157 -3.665 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.206 -5.018 -4.754 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.286 -4.883 -3.268 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.272 -6.757 -2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.757 -6.584 -3.227 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -4.217 -7.083 -5.315 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -3.110 -7.731 -4.121 1.00 0.00 H new ATOM 0 HE ARG A 379 -5.452 -8.986 -3.443 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -3.738 -8.523 -6.494 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -4.325 -10.038 -7.187 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -6.201 -10.931 -4.339 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -5.714 -11.396 -5.972 1.00 0.00 H new ATOM 222 N CYS A 380 -4.437 -3.920 -0.880 1.00 0.00 N ATOM 223 CA CYS A 380 -4.513 -4.043 0.570 1.00 0.00 C ATOM 224 C CYS A 380 -4.291 -2.692 1.244 1.00 0.00 C ATOM 225 O CYS A 380 -3.860 -2.624 2.394 1.00 0.00 O ATOM 226 CB CYS A 380 -3.478 -5.052 1.073 1.00 0.00 C ATOM 227 SG CYS A 380 -1.752 -4.499 0.889 1.00 0.00 S ATOM 0 H CYS A 380 -3.533 -3.603 -1.229 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.511 -4.398 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.671 -5.261 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.608 -5.990 0.533 1.00 0.00 H new ATOM 0 HG CYS A 380 -0.951 -5.417 1.343 1.00 0.00 H new ATOM 232 N ASN A 381 -4.590 -1.619 0.518 1.00 0.00 N ATOM 233 CA ASN A 381 -4.423 -0.270 1.045 1.00 0.00 C ATOM 234 C ASN A 381 -3.218 -0.195 1.978 1.00 0.00 C ATOM 235 O ASN A 381 -3.220 0.557 2.952 1.00 0.00 O ATOM 236 CB ASN A 381 -5.686 0.170 1.789 1.00 0.00 C ATOM 237 CG ASN A 381 -6.830 0.489 0.846 1.00 0.00 C ATOM 238 OD1 ASN A 381 -7.253 1.640 0.732 1.00 0.00 O ATOM 239 ND2 ASN A 381 -7.338 -0.531 0.165 1.00 0.00 N ATOM 0 H ASN A 381 -4.949 -1.658 -0.436 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.252 0.402 0.204 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -5.994 -0.619 2.475 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.461 1.049 2.393 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -8.110 -0.377 -0.484 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -6.956 -1.469 0.291 1.00 0.00 H new ATOM 246 N ALA A 382 -2.190 -0.980 1.672 1.00 0.00 N ATOM 247 CA ALA A 382 -0.978 -1.001 2.481 1.00 0.00 C ATOM 248 C ALA A 382 -0.410 0.404 2.654 1.00 0.00 C ATOM 249 O ALA A 382 -0.523 1.243 1.762 1.00 0.00 O ATOM 250 CB ALA A 382 0.060 -1.918 1.852 1.00 0.00 C ATOM 0 H ALA A 382 -2.173 -1.610 0.870 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.236 -1.385 3.468 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.960 -1.924 2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.341 -2.929 1.785 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.305 -1.558 0.853 1.00 0.00 H new ATOM 256 N GLN A 383 0.201 0.651 3.809 1.00 0.00 N ATOM 257 CA GLN A 383 0.786 1.955 4.099 1.00 0.00 C ATOM 258 C GLN A 383 2.297 1.933 3.891 1.00 0.00 C ATOM 259 O GLN A 383 3.024 1.258 4.621 1.00 0.00 O ATOM 260 CB GLN A 383 0.462 2.375 5.533 1.00 0.00 C ATOM 261 CG GLN A 383 -0.837 3.154 5.661 1.00 0.00 C ATOM 262 CD GLN A 383 -2.042 2.253 5.843 1.00 0.00 C ATOM 263 OE1 GLN A 383 -1.905 1.067 6.145 1.00 0.00 O ATOM 264 NE2 GLN A 383 -3.233 2.812 5.660 1.00 0.00 N ATOM 0 H GLN A 383 0.304 -0.034 4.558 1.00 0.00 H new ATOM 0 HA GLN A 383 0.354 2.680 3.409 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.405 1.485 6.159 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.280 2.984 5.918 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -0.766 3.835 6.509 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -0.978 3.767 4.771 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -3.300 3.799 5.410 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -4.080 2.255 5.769 1.00 0.00 H new ATOM 273 N PHE A 384 2.763 2.674 2.892 1.00 0.00 N ATOM 274 CA PHE A 384 4.188 2.738 2.587 1.00 0.00 C ATOM 275 C PHE A 384 4.663 4.186 2.513 1.00 0.00 C ATOM 276 O PHE A 384 3.857 5.111 2.413 1.00 0.00 O ATOM 277 CB PHE A 384 4.481 2.025 1.266 1.00 0.00 C ATOM 278 CG PHE A 384 4.536 0.529 1.392 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.675 -0.098 1.871 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.449 -0.250 1.030 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.729 -1.474 1.988 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.497 -1.627 1.146 1.00 0.00 C ATOM 283 CZ PHE A 384 4.638 -2.239 1.624 1.00 0.00 C ATOM 0 H PHE A 384 2.175 3.239 2.279 1.00 0.00 H new ATOM 0 HA PHE A 384 4.729 2.237 3.390 1.00 0.00 H new ATOM 0 HB2 PHE A 384 3.713 2.293 0.540 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.432 2.384 0.872 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.531 0.496 2.156 1.00 0.00 H new ATOM 0 HD2 PHE A 384 2.554 0.223 0.653 1.00 0.00 H new ATOM 0 HE1 PHE A 384 6.623 -1.950 2.363 1.00 0.00 H new ATOM 0 HE2 PHE A 384 2.642 -2.223 0.863 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.678 -3.315 1.713 1.00 0.00 H new ATOM 293 N ARG A 385 5.978 4.374 2.562 1.00 0.00 N ATOM 294 CA ARG A 385 6.562 5.709 2.503 1.00 0.00 C ATOM 295 C ARG A 385 7.430 5.867 1.258 1.00 0.00 C ATOM 296 O ARG A 385 7.380 6.893 0.579 1.00 0.00 O ATOM 297 CB ARG A 385 7.395 5.981 3.756 1.00 0.00 C ATOM 298 CG ARG A 385 6.610 6.640 4.878 1.00 0.00 C ATOM 299 CD ARG A 385 6.314 8.099 4.568 1.00 0.00 C ATOM 300 NE ARG A 385 7.444 8.967 4.889 1.00 0.00 N ATOM 301 CZ ARG A 385 7.703 9.413 6.113 1.00 0.00 C ATOM 302 NH1 ARG A 385 6.918 9.075 7.126 1.00 0.00 N ATOM 303 NH2 ARG A 385 8.751 10.200 6.325 1.00 0.00 N ATOM 0 H ARG A 385 6.659 3.619 2.642 1.00 0.00 H new ATOM 0 HA ARG A 385 5.748 6.432 2.453 1.00 0.00 H new ATOM 0 HB2 ARG A 385 7.809 5.040 4.118 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.238 6.619 3.490 1.00 0.00 H new ATOM 0 HG2 ARG A 385 5.674 6.103 5.033 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.175 6.572 5.808 1.00 0.00 H new ATOM 0 HD2 ARG A 385 6.066 8.202 3.512 1.00 0.00 H new ATOM 0 HD3 ARG A 385 5.439 8.419 5.133 1.00 0.00 H new ATOM 0 HE ARG A 385 8.068 9.246 4.132 1.00 0.00 H new ATOM 0 HH11 ARG A 385 6.112 8.471 6.967 1.00 0.00 H new ATOM 0 HH12 ARG A 385 7.120 9.419 8.065 1.00 0.00 H new ATOM 0 HH21 ARG A 385 9.357 10.462 5.548 1.00 0.00 H new ATOM 0 HH22 ARG A 385 8.950 10.542 7.265 1.00 0.00 H new ATOM 317 N VAL A 386 8.226 4.844 0.964 1.00 0.00 N ATOM 318 CA VAL A 386 9.105 4.869 -0.199 1.00 0.00 C ATOM 319 C VAL A 386 8.412 4.283 -1.424 1.00 0.00 C ATOM 320 O VAL A 386 7.320 3.722 -1.326 1.00 0.00 O ATOM 321 CB VAL A 386 10.406 4.088 0.063 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.263 4.808 1.093 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.094 2.670 0.516 1.00 0.00 C ATOM 0 H VAL A 386 8.280 3.987 1.515 1.00 0.00 H new ATOM 0 HA VAL A 386 9.349 5.914 -0.388 1.00 0.00 H new ATOM 0 HB VAL A 386 10.969 4.032 -0.869 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.178 4.241 1.265 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.516 5.802 0.725 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.710 4.897 2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.025 2.133 0.697 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.509 2.702 1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 386 9.524 2.158 -0.259 1.00 0.00 H new ATOM 333 N THR A 387 9.054 4.416 -2.581 1.00 0.00 N ATOM 334 CA THR A 387 8.500 3.901 -3.827 1.00 0.00 C ATOM 335 C THR A 387 8.964 2.472 -4.085 1.00 0.00 C ATOM 336 O THR A 387 8.196 1.638 -4.564 1.00 0.00 O ATOM 337 CB THR A 387 8.897 4.783 -5.026 1.00 0.00 C ATOM 338 OG1 THR A 387 8.365 4.233 -6.236 1.00 0.00 O ATOM 339 CG2 THR A 387 10.411 4.895 -5.136 1.00 0.00 C ATOM 0 H THR A 387 9.959 4.876 -2.681 1.00 0.00 H new ATOM 0 HA THR A 387 7.415 3.914 -3.720 1.00 0.00 H new ATOM 0 HB THR A 387 8.485 5.780 -4.869 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.620 4.800 -6.993 1.00 0.00 H new ATOM 0 HG21 THR A 387 10.668 5.522 -5.989 1.00 0.00 H new ATOM 0 HG22 THR A 387 10.810 5.341 -4.225 1.00 0.00 H new ATOM 0 HG23 THR A 387 10.840 3.902 -5.273 1.00 0.00 H new ATOM 347 N GLU A 388 10.224 2.196 -3.764 1.00 0.00 N ATOM 348 CA GLU A 388 10.789 0.867 -3.962 1.00 0.00 C ATOM 349 C GLU A 388 9.911 -0.199 -3.312 1.00 0.00 C ATOM 350 O GLU A 388 9.597 -1.218 -3.926 1.00 0.00 O ATOM 351 CB GLU A 388 12.205 0.799 -3.386 1.00 0.00 C ATOM 352 CG GLU A 388 12.280 1.160 -1.912 1.00 0.00 C ATOM 353 CD GLU A 388 13.693 1.089 -1.366 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.604 1.661 -2.000 1.00 0.00 O ATOM 355 OE2 GLU A 388 13.887 0.462 -0.304 1.00 0.00 O ATOM 0 H GLU A 388 10.873 2.875 -3.366 1.00 0.00 H new ATOM 0 HA GLU A 388 10.832 0.674 -5.034 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.597 -0.209 -3.525 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.850 1.473 -3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 388 11.889 2.167 -1.768 1.00 0.00 H new ATOM 0 HG3 GLU A 388 11.640 0.485 -1.343 1.00 0.00 H new ATOM 362 N ALA A 389 9.521 0.044 -2.066 1.00 0.00 N ATOM 363 CA ALA A 389 8.679 -0.894 -1.332 1.00 0.00 C ATOM 364 C ALA A 389 7.428 -1.247 -2.129 1.00 0.00 C ATOM 365 O ALA A 389 7.141 -2.422 -2.365 1.00 0.00 O ATOM 366 CB ALA A 389 8.299 -0.313 0.022 1.00 0.00 C ATOM 0 H ALA A 389 9.774 0.882 -1.543 1.00 0.00 H new ATOM 0 HA ALA A 389 9.248 -1.810 -1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.671 -1.023 0.559 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.202 -0.117 0.600 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.752 0.619 -0.122 1.00 0.00 H new ATOM 372 N LEU A 390 6.686 -0.225 -2.541 1.00 0.00 N ATOM 373 CA LEU A 390 5.464 -0.428 -3.311 1.00 0.00 C ATOM 374 C LEU A 390 5.751 -1.203 -4.593 1.00 0.00 C ATOM 375 O LEU A 390 5.027 -2.136 -4.942 1.00 0.00 O ATOM 376 CB LEU A 390 4.820 0.918 -3.648 1.00 0.00 C ATOM 377 CG LEU A 390 3.999 1.567 -2.534 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.763 3.039 -2.833 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.675 0.839 -2.354 1.00 0.00 C ATOM 0 H LEU A 390 6.909 0.753 -2.355 1.00 0.00 H new ATOM 0 HA LEU A 390 4.773 -1.012 -2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.608 1.611 -3.942 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.174 0.782 -4.516 1.00 0.00 H new ATOM 0 HG LEU A 390 4.562 1.492 -1.604 1.00 0.00 H new ATOM 0 HD11 LEU A 390 3.177 3.484 -2.029 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.721 3.553 -2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.221 3.137 -3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.104 1.315 -1.557 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.107 0.882 -3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.865 -0.202 -2.093 1.00 0.00 H new ATOM 391 N ARG A 391 6.813 -0.811 -5.290 1.00 0.00 N ATOM 392 CA ARG A 391 7.196 -1.470 -6.533 1.00 0.00 C ATOM 393 C ARG A 391 7.177 -2.987 -6.373 1.00 0.00 C ATOM 394 O ARG A 391 6.479 -3.690 -7.101 1.00 0.00 O ATOM 395 CB ARG A 391 8.587 -1.009 -6.971 1.00 0.00 C ATOM 396 CG ARG A 391 8.796 -1.048 -8.476 1.00 0.00 C ATOM 397 CD ARG A 391 7.955 0.004 -9.182 1.00 0.00 C ATOM 398 NE ARG A 391 8.226 0.048 -10.617 1.00 0.00 N ATOM 399 CZ ARG A 391 9.343 0.541 -11.139 1.00 0.00 C ATOM 400 NH1 ARG A 391 10.289 1.029 -10.349 1.00 0.00 N ATOM 401 NH2 ARG A 391 9.516 0.546 -12.455 1.00 0.00 N ATOM 0 H ARG A 391 7.423 -0.041 -5.015 1.00 0.00 H new ATOM 0 HA ARG A 391 6.471 -1.195 -7.299 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.752 0.008 -6.616 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.337 -1.639 -6.492 1.00 0.00 H new ATOM 0 HG2 ARG A 391 9.850 -0.885 -8.703 1.00 0.00 H new ATOM 0 HG3 ARG A 391 8.537 -2.037 -8.855 1.00 0.00 H new ATOM 0 HD2 ARG A 391 6.898 -0.207 -9.019 1.00 0.00 H new ATOM 0 HD3 ARG A 391 8.156 0.982 -8.745 1.00 0.00 H new ATOM 0 HE ARG A 391 7.518 -0.320 -11.253 1.00 0.00 H new ATOM 0 HH11 ARG A 391 10.160 1.026 -9.337 1.00 0.00 H new ATOM 0 HH12 ARG A 391 11.146 1.407 -10.753 1.00 0.00 H new ATOM 0 HH21 ARG A 391 8.791 0.171 -13.066 1.00 0.00 H new ATOM 0 HH22 ARG A 391 10.374 0.925 -12.855 1.00 0.00 H new ATOM 415 N GLY A 392 7.952 -3.485 -5.413 1.00 0.00 N ATOM 416 CA GLY A 392 8.010 -4.916 -5.175 1.00 0.00 C ATOM 417 C GLY A 392 6.754 -5.445 -4.512 1.00 0.00 C ATOM 418 O GLY A 392 6.096 -6.343 -5.038 1.00 0.00 O ATOM 0 H GLY A 392 8.540 -2.924 -4.797 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.162 -5.433 -6.123 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.872 -5.142 -4.547 1.00 0.00 H new ATOM 422 N HIS A 393 6.420 -4.888 -3.351 1.00 0.00 N ATOM 423 CA HIS A 393 5.235 -5.311 -2.614 1.00 0.00 C ATOM 424 C HIS A 393 4.049 -5.502 -3.555 1.00 0.00 C ATOM 425 O HIS A 393 3.397 -6.546 -3.542 1.00 0.00 O ATOM 426 CB HIS A 393 4.886 -4.283 -1.537 1.00 0.00 C ATOM 427 CG HIS A 393 3.525 -4.478 -0.942 1.00 0.00 C ATOM 428 ND1 HIS A 393 3.302 -5.219 0.200 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.313 -4.023 -1.336 1.00 0.00 C ATOM 430 CE1 HIS A 393 2.011 -5.212 0.481 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.389 -4.493 -0.435 1.00 0.00 N ATOM 0 H HIS A 393 6.953 -4.144 -2.902 1.00 0.00 H new ATOM 0 HA HIS A 393 5.455 -6.266 -2.137 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.631 -4.333 -0.743 1.00 0.00 H new ATOM 0 HB3 HIS A 393 4.946 -3.283 -1.967 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.110 -3.405 -2.198 1.00 0.00 H new ATOM 0 HE1 HIS A 393 1.544 -5.710 1.318 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.385 -4.315 -0.468 1.00 0.00 H new ATOM 439 N MET A 394 3.776 -4.488 -4.368 1.00 0.00 N ATOM 440 CA MET A 394 2.669 -4.545 -5.316 1.00 0.00 C ATOM 441 C MET A 394 2.903 -5.633 -6.360 1.00 0.00 C ATOM 442 O MET A 394 2.018 -6.446 -6.631 1.00 0.00 O ATOM 443 CB MET A 394 2.488 -3.191 -6.005 1.00 0.00 C ATOM 444 CG MET A 394 2.184 -2.055 -5.042 1.00 0.00 C ATOM 445 SD MET A 394 2.287 -0.434 -5.825 1.00 0.00 S ATOM 446 CE MET A 394 1.272 -0.695 -7.278 1.00 0.00 C ATOM 0 H MET A 394 4.306 -3.617 -4.390 1.00 0.00 H new ATOM 0 HA MET A 394 1.762 -4.786 -4.762 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.394 -2.952 -6.562 1.00 0.00 H new ATOM 0 HB3 MET A 394 1.679 -3.267 -6.731 1.00 0.00 H new ATOM 0 HG2 MET A 394 1.185 -2.192 -4.629 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.883 -2.096 -4.206 1.00 0.00 H new ATOM 0 HE1 MET A 394 0.900 0.264 -7.639 1.00 0.00 H new ATOM 0 HE2 MET A 394 1.868 -1.170 -8.058 1.00 0.00 H new ATOM 0 HE3 MET A 394 0.430 -1.338 -7.023 1.00 0.00 H new ATOM 456 N CYS A 395 4.097 -5.641 -6.941 1.00 0.00 N ATOM 457 CA CYS A 395 4.446 -6.629 -7.956 1.00 0.00 C ATOM 458 C CYS A 395 3.924 -8.010 -7.574 1.00 0.00 C ATOM 459 O CYS A 395 3.388 -8.736 -8.411 1.00 0.00 O ATOM 460 CB CYS A 395 5.962 -6.679 -8.149 1.00 0.00 C ATOM 461 SG CYS A 395 6.506 -7.826 -9.436 1.00 0.00 S ATOM 0 H CYS A 395 4.840 -4.975 -6.727 1.00 0.00 H new ATOM 0 HA CYS A 395 3.977 -6.331 -8.894 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.319 -5.679 -8.394 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.428 -6.961 -7.205 1.00 0.00 H new ATOM 0 HG CYS A 395 7.803 -7.795 -9.525 1.00 0.00 H new ATOM 467 N TYR A 396 4.085 -8.366 -6.304 1.00 0.00 N ATOM 468 CA TYR A 396 3.634 -9.662 -5.811 1.00 0.00 C ATOM 469 C TYR A 396 2.184 -9.592 -5.342 1.00 0.00 C ATOM 470 O TYR A 396 1.341 -10.379 -5.772 1.00 0.00 O ATOM 471 CB TYR A 396 4.530 -10.136 -4.666 1.00 0.00 C ATOM 472 CG TYR A 396 5.874 -10.657 -5.123 1.00 0.00 C ATOM 473 CD1 TYR A 396 5.962 -11.676 -6.063 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.055 -10.130 -4.615 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.187 -12.156 -6.484 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.284 -10.603 -5.031 1.00 0.00 C ATOM 477 CZ TYR A 396 8.345 -11.616 -5.965 1.00 0.00 C ATOM 478 OH TYR A 396 9.568 -12.090 -6.381 1.00 0.00 O ATOM 0 H TYR A 396 4.524 -7.775 -5.598 1.00 0.00 H new ATOM 0 HA TYR A 396 3.697 -10.376 -6.632 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.687 -9.309 -3.973 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.014 -10.922 -4.114 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.057 -12.100 -6.472 1.00 0.00 H new ATOM 0 HD2 TYR A 396 7.011 -9.337 -3.883 1.00 0.00 H new ATOM 0 HE1 TYR A 396 7.238 -12.949 -7.215 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.193 -10.182 -4.627 1.00 0.00 H new ATOM 0 HH TYR A 396 10.282 -11.602 -5.920 1.00 0.00 H new ATOM 488 N CYS A 397 1.901 -8.642 -4.457 1.00 0.00 N ATOM 489 CA CYS A 397 0.554 -8.466 -3.928 1.00 0.00 C ATOM 490 C CYS A 397 -0.465 -8.355 -5.059 1.00 0.00 C ATOM 491 O CYS A 397 -1.332 -9.216 -5.213 1.00 0.00 O ATOM 492 CB CYS A 397 0.490 -7.218 -3.045 1.00 0.00 C ATOM 493 SG CYS A 397 -1.065 -7.048 -2.110 1.00 0.00 S ATOM 0 H CYS A 397 2.587 -7.982 -4.091 1.00 0.00 H new ATOM 0 HA CYS A 397 0.309 -9.342 -3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.323 -7.240 -2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 397 0.624 -6.336 -3.671 1.00 0.00 H new ATOM 0 HG CYS A 397 -0.936 -6.109 -1.220 1.00 0.00 H new ATOM 498 N CYS A 398 -0.353 -7.291 -5.846 1.00 0.00 N ATOM 499 CA CYS A 398 -1.264 -7.068 -6.963 1.00 0.00 C ATOM 500 C CYS A 398 -0.491 -6.830 -8.256 1.00 0.00 C ATOM 501 O CYS A 398 -0.247 -5.693 -8.662 1.00 0.00 O ATOM 502 CB CYS A 398 -2.176 -5.875 -6.672 1.00 0.00 C ATOM 503 SG CYS A 398 -3.568 -5.715 -7.815 1.00 0.00 S ATOM 0 H CYS A 398 0.359 -6.570 -5.732 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.875 -7.962 -7.087 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.562 -5.965 -5.657 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.583 -4.961 -6.708 1.00 0.00 H new ATOM 0 HG CYS A 398 -4.282 -4.679 -7.487 1.00 0.00 H new ATOM 509 N PRO A 399 -0.095 -7.926 -8.919 1.00 0.00 N ATOM 510 CA PRO A 399 0.657 -7.862 -10.175 1.00 0.00 C ATOM 511 C PRO A 399 -0.191 -7.349 -11.334 1.00 0.00 C ATOM 512 O PRO A 399 0.283 -7.250 -12.465 1.00 0.00 O ATOM 513 CB PRO A 399 1.068 -9.317 -10.417 1.00 0.00 C ATOM 514 CG PRO A 399 0.045 -10.124 -9.695 1.00 0.00 C ATOM 515 CD PRO A 399 -0.351 -9.312 -8.493 1.00 0.00 C ATOM 0 HA PRO A 399 1.498 -7.172 -10.111 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.080 -9.553 -11.481 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.070 -9.514 -10.035 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.816 -10.323 -10.333 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.450 -11.091 -9.396 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.398 -9.465 -8.232 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.239 -9.578 -7.616 1.00 0.00 H new