USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 214 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 36 CYS SG : rot 60:sc= 1.53 USER MOD Set 1.2: A 39 CYS SG : rot -54:sc= -4.8! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -9.31! C(o=-13!,f=-22!) USER MOD Set 1.4: A 49 CYS SG : rot 92:sc= -0.867 USER MOD Set 2.1: A 15 CYS SG : rot 161:sc= -2.64! USER MOD Set 2.2: A 18 CYS SG : rot -61:sc= -0.212 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -6.18! C(o=-10!,f=-17!) USER MOD Set 2.4: A 28 CYS SG : rot 101:sc= -1.06 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.423 K(o=-0.42,f=-1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.096) USER MOD Single : A 38 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0036) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.111 X(o=-0.11,f=-0.44) USER MOD Single : A 46 MET CE :methyl -157:sc= 0 (180deg=-0.853) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 -7.514 -7.267 6.512 1.00 1.00 N ATOM 210 CA VAL A 13 -6.813 -8.518 6.275 1.00 1.00 C ATOM 211 C VAL A 13 -7.687 -9.432 5.413 1.00 1.00 C ATOM 212 O VAL A 13 -8.909 -9.291 5.393 1.00 1.00 O ATOM 213 CB VAL A 13 -6.416 -9.155 7.608 1.00 1.00 C ATOM 214 CG1 VAL A 13 -5.385 -8.294 8.341 1.00 1.00 C ATOM 215 CG2 VAL A 13 -7.644 -9.405 8.485 1.00 1.00 C ATOM 0 HA VAL A 13 -5.888 -8.340 5.726 1.00 1.00 H new ATOM 0 HB VAL A 13 -5.956 -10.120 7.394 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -5.120 -8.769 9.285 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -4.493 -8.190 7.724 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -5.807 -7.308 8.537 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -7.333 -9.858 9.426 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -8.146 -8.459 8.686 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -8.330 -10.076 7.968 1.00 1.00 H new ATOM 225 N LYS A 14 -7.026 -10.349 4.722 1.00 1.00 N ATOM 226 CA LYS A 14 -7.727 -11.285 3.860 1.00 1.00 C ATOM 227 C LYS A 14 -7.368 -12.715 4.269 1.00 1.00 C ATOM 228 O LYS A 14 -6.224 -12.994 4.625 1.00 1.00 O ATOM 229 CB LYS A 14 -7.442 -10.976 2.389 1.00 1.00 C ATOM 230 CG LYS A 14 -5.969 -11.220 2.053 1.00 1.00 C ATOM 231 CD LYS A 14 -5.820 -12.333 1.014 1.00 1.00 C ATOM 232 CE LYS A 14 -5.408 -11.762 -0.345 1.00 1.00 C ATOM 233 NZ LYS A 14 -6.593 -11.589 -1.215 1.00 1.00 N ATOM 0 H LYS A 14 -6.013 -10.464 4.742 1.00 1.00 H new ATOM 0 HA LYS A 14 -8.805 -11.180 3.980 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -8.072 -11.599 1.754 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -7.701 -9.939 2.175 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -5.522 -10.301 1.673 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -5.425 -11.488 2.959 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -5.074 -13.053 1.351 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -6.762 -12.872 0.916 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -4.908 -10.803 -0.207 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -4.692 -12.429 -0.824 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -6.296 -11.201 -2.133 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -7.054 -12.510 -1.361 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -7.263 -10.935 -0.763 1.00 1.00 H new ATOM 246 N CYS A 15 -8.366 -13.584 4.205 1.00 1.00 N ATOM 247 CA CYS A 15 -8.169 -14.978 4.564 1.00 1.00 C ATOM 248 C CYS A 15 -7.383 -15.657 3.441 1.00 1.00 C ATOM 249 O CYS A 15 -7.869 -15.767 2.316 1.00 1.00 O ATOM 250 CB CYS A 15 -9.499 -15.684 4.838 1.00 1.00 C ATOM 251 SG CYS A 15 -9.191 -17.389 5.427 1.00 1.00 S ATOM 0 H CYS A 15 -9.314 -13.350 3.910 1.00 1.00 H new ATOM 0 HA CYS A 15 -7.601 -15.041 5.492 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -10.068 -15.130 5.584 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -10.102 -15.707 3.930 1.00 1.00 H new ATOM 0 HG CYS A 15 -10.252 -17.839 6.029 1.00 1.00 H new ATOM 256 N PHE A 16 -6.181 -16.096 3.785 1.00 1.00 N ATOM 257 CA PHE A 16 -5.323 -16.761 2.819 1.00 1.00 C ATOM 258 C PHE A 16 -5.608 -18.264 2.777 1.00 1.00 C ATOM 259 O PHE A 16 -4.837 -19.029 2.199 1.00 1.00 O ATOM 260 CB PHE A 16 -3.880 -16.540 3.277 1.00 1.00 C ATOM 261 CG PHE A 16 -2.839 -16.748 2.175 1.00 1.00 C ATOM 262 CD1 PHE A 16 -2.636 -15.782 1.240 1.00 1.00 C ATOM 263 CD2 PHE A 16 -2.116 -17.900 2.131 1.00 1.00 C ATOM 264 CE1 PHE A 16 -1.669 -15.975 0.218 1.00 1.00 C ATOM 265 CE2 PHE A 16 -1.150 -18.093 1.108 1.00 1.00 C ATOM 266 CZ PHE A 16 -0.947 -17.126 0.173 1.00 1.00 C ATOM 0 H PHE A 16 -5.781 -16.004 4.719 1.00 1.00 H new ATOM 0 HA PHE A 16 -5.500 -16.357 1.822 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -3.784 -15.526 3.666 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -3.663 -17.220 4.101 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -3.210 -14.868 1.275 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -2.277 -18.667 2.874 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -1.507 -15.207 -0.524 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -0.577 -19.007 1.072 1.00 1.00 H new ATOM 0 HZ PHE A 16 -0.212 -17.273 -0.605 1.00 1.00 H new ATOM 276 N ASN A 17 -6.716 -18.641 3.397 1.00 1.00 N ATOM 277 CA ASN A 17 -7.112 -20.039 3.437 1.00 1.00 C ATOM 278 C ASN A 17 -8.285 -20.260 2.480 1.00 1.00 C ATOM 279 O ASN A 17 -8.282 -21.208 1.697 1.00 1.00 O ATOM 280 CB ASN A 17 -7.565 -20.442 4.841 1.00 1.00 C ATOM 281 CG ASN A 17 -7.642 -21.965 4.976 1.00 1.00 C ATOM 282 OD1 ASN A 17 -7.598 -22.703 4.006 1.00 1.00 O ATOM 283 ND2 ASN A 17 -7.759 -22.391 6.230 1.00 1.00 N ATOM 0 H ASN A 17 -7.352 -18.003 3.876 1.00 1.00 H new ATOM 0 HA ASN A 17 -6.251 -20.642 3.148 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -6.870 -20.042 5.580 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -8.541 -20.005 5.052 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -7.818 -23.390 6.426 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -7.790 -21.719 6.996 1.00 1.00 H new ATOM 290 N CYS A 18 -9.260 -19.368 2.574 1.00 1.00 N ATOM 291 CA CYS A 18 -10.437 -19.453 1.726 1.00 1.00 C ATOM 292 C CYS A 18 -10.322 -18.387 0.635 1.00 1.00 C ATOM 293 O CYS A 18 -10.834 -18.565 -0.469 1.00 1.00 O ATOM 294 CB CYS A 18 -11.728 -19.306 2.534 1.00 1.00 C ATOM 295 SG CYS A 18 -11.705 -17.735 3.471 1.00 1.00 S ATOM 0 H CYS A 18 -9.259 -18.582 3.225 1.00 1.00 H new ATOM 0 HA CYS A 18 -10.485 -20.439 1.264 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -12.589 -19.328 1.866 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -11.835 -20.146 3.220 1.00 1.00 H new ATOM 0 HG CYS A 18 -10.697 -17.734 4.292 1.00 1.00 H new ATOM 300 N GLY A 19 -9.646 -17.301 0.982 1.00 1.00 N ATOM 301 CA GLY A 19 -9.458 -16.206 0.046 1.00 1.00 C ATOM 302 C GLY A 19 -10.468 -15.086 0.302 1.00 1.00 C ATOM 303 O GLY A 19 -10.382 -14.018 -0.303 1.00 1.00 O ATOM 0 H GLY A 19 -9.222 -17.156 1.898 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -8.445 -15.815 0.137 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -9.567 -16.573 -0.975 1.00 1.00 H new ATOM 307 N LYS A 20 -11.402 -15.368 1.199 1.00 1.00 N ATOM 308 CA LYS A 20 -12.427 -14.397 1.542 1.00 1.00 C ATOM 309 C LYS A 20 -11.799 -13.263 2.353 1.00 1.00 C ATOM 310 O LYS A 20 -11.215 -13.500 3.410 1.00 1.00 O ATOM 311 CB LYS A 20 -13.599 -15.083 2.248 1.00 1.00 C ATOM 312 CG LYS A 20 -14.936 -14.517 1.767 1.00 1.00 C ATOM 313 CD LYS A 20 -16.018 -14.682 2.836 1.00 1.00 C ATOM 314 CE LYS A 20 -16.889 -15.908 2.550 1.00 1.00 C ATOM 315 NZ LYS A 20 -17.906 -15.592 1.522 1.00 1.00 N ATOM 0 H LYS A 20 -11.470 -16.255 1.698 1.00 1.00 H new ATOM 0 HA LYS A 20 -12.845 -13.950 0.640 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -13.565 -16.156 2.058 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.509 -14.947 3.326 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.821 -13.461 1.521 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.242 -15.026 0.853 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -15.553 -14.783 3.817 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.641 -13.788 2.869 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -16.264 -16.734 2.210 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -17.379 -16.235 3.467 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -18.488 -16.434 1.340 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -18.513 -14.818 1.860 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -17.432 -15.302 0.643 1.00 1.00 H new ATOM 328 N GLU A 21 -11.939 -12.054 1.828 1.00 1.00 N ATOM 329 CA GLU A 21 -11.392 -10.882 2.490 1.00 1.00 C ATOM 330 C GLU A 21 -12.244 -10.515 3.707 1.00 1.00 C ATOM 331 O GLU A 21 -13.470 -10.478 3.622 1.00 1.00 O ATOM 332 CB GLU A 21 -11.285 -9.704 1.520 1.00 1.00 C ATOM 333 CG GLU A 21 -12.642 -9.390 0.887 1.00 1.00 C ATOM 334 CD GLU A 21 -12.763 -7.900 0.560 1.00 1.00 C ATOM 335 OE1 GLU A 21 -12.797 -7.525 -0.622 1.00 1.00 O ATOM 336 OE2 GLU A 21 -12.822 -7.119 1.586 1.00 1.00 O ATOM 0 H GLU A 21 -12.424 -11.861 0.951 1.00 1.00 H new ATOM 0 HA GLU A 21 -10.385 -11.119 2.833 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -10.914 -8.826 2.048 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -10.560 -9.936 0.739 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -12.767 -9.977 -0.023 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -13.441 -9.683 1.568 1.00 1.00 H new ATOM 344 N GLY A 22 -11.559 -10.252 4.810 1.00 1.00 N ATOM 345 CA GLY A 22 -12.237 -9.888 6.043 1.00 1.00 C ATOM 346 C GLY A 22 -11.538 -10.505 7.256 1.00 1.00 C ATOM 347 O GLY A 22 -11.274 -9.817 8.241 1.00 1.00 O ATOM 0 H GLY A 22 -10.542 -10.284 4.876 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -12.258 -8.803 6.144 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -13.273 -10.225 6.006 1.00 1.00 H new ATOM 351 N HIS A 23 -11.257 -11.795 7.145 1.00 1.00 N ATOM 352 CA HIS A 23 -10.594 -12.512 8.220 1.00 1.00 C ATOM 353 C HIS A 23 -9.222 -12.995 7.745 1.00 1.00 C ATOM 354 O HIS A 23 -8.851 -12.783 6.592 1.00 1.00 O ATOM 355 CB HIS A 23 -11.475 -13.649 8.740 1.00 1.00 C ATOM 356 CG HIS A 23 -11.771 -14.715 7.713 1.00 1.00 C ATOM 357 ND1 HIS A 23 -12.780 -14.592 6.773 1.00 1.00 N ATOM 358 CD2 HIS A 23 -11.181 -15.924 7.488 1.00 1.00 C ATOM 359 CE1 HIS A 23 -12.787 -15.683 6.022 1.00 1.00 C ATOM 360 NE2 HIS A 23 -11.796 -16.508 6.466 1.00 1.00 N ATOM 0 H HIS A 23 -11.477 -12.362 6.326 1.00 1.00 H new ATOM 0 HA HIS A 23 -10.433 -11.841 9.064 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -10.986 -14.111 9.598 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -12.416 -13.231 9.097 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -13.411 -13.796 6.675 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -10.354 -16.337 8.046 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -13.460 -15.884 5.201 1.00 1.00 H new ATOM 368 N ILE A 24 -8.507 -13.635 8.658 1.00 1.00 N ATOM 369 CA ILE A 24 -7.184 -14.150 8.347 1.00 1.00 C ATOM 370 C ILE A 24 -7.248 -15.674 8.236 1.00 1.00 C ATOM 371 O ILE A 24 -8.172 -16.300 8.753 1.00 1.00 O ATOM 372 CB ILE A 24 -6.160 -13.650 9.368 1.00 1.00 C ATOM 373 CG1 ILE A 24 -6.749 -13.652 10.781 1.00 1.00 C ATOM 374 CG2 ILE A 24 -5.620 -12.274 8.974 1.00 1.00 C ATOM 375 CD1 ILE A 24 -5.652 -13.828 11.832 1.00 1.00 C ATOM 0 H ILE A 24 -8.819 -13.809 9.614 1.00 1.00 H new ATOM 0 HA ILE A 24 -6.846 -13.773 7.381 1.00 1.00 H new ATOM 0 HB ILE A 24 -5.315 -14.339 9.370 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -7.281 -12.717 10.958 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -7.479 -14.456 10.874 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -4.894 -11.942 9.716 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -5.138 -12.338 7.998 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -6.443 -11.560 8.926 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -6.097 -13.826 12.827 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -5.138 -14.775 11.667 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -4.937 -13.009 11.753 1.00 1.00 H new ATOM 387 N ALA A 25 -6.254 -16.229 7.558 1.00 1.00 N ATOM 388 CA ALA A 25 -6.185 -17.668 7.373 1.00 1.00 C ATOM 389 C ALA A 25 -6.134 -18.352 8.741 1.00 1.00 C ATOM 390 O ALA A 25 -6.810 -19.356 8.962 1.00 1.00 O ATOM 391 CB ALA A 25 -4.976 -18.014 6.502 1.00 1.00 C ATOM 0 H ALA A 25 -5.489 -15.707 7.130 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.073 -18.031 6.856 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -4.925 -19.094 6.363 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -5.076 -17.528 5.531 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -4.065 -17.667 6.990 1.00 1.00 H new ATOM 397 N LYS A 26 -5.326 -17.782 9.622 1.00 1.00 N ATOM 398 CA LYS A 26 -5.178 -18.324 10.962 1.00 1.00 C ATOM 399 C LYS A 26 -6.531 -18.288 11.675 1.00 1.00 C ATOM 400 O LYS A 26 -6.754 -19.031 12.630 1.00 1.00 O ATOM 401 CB LYS A 26 -4.066 -17.592 11.716 1.00 1.00 C ATOM 402 CG LYS A 26 -3.724 -18.311 13.023 1.00 1.00 C ATOM 403 CD LYS A 26 -4.526 -17.735 14.192 1.00 1.00 C ATOM 404 CE LYS A 26 -3.813 -16.527 14.803 1.00 1.00 C ATOM 405 NZ LYS A 26 -2.790 -16.967 15.778 1.00 1.00 N ATOM 0 H LYS A 26 -4.767 -16.950 9.434 1.00 1.00 H new ATOM 0 HA LYS A 26 -4.868 -19.368 10.918 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -3.177 -17.529 11.088 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -4.379 -16.570 11.930 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -3.935 -19.376 12.922 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -2.658 -18.215 13.227 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -5.517 -17.441 13.848 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -4.668 -18.502 14.954 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -3.343 -15.938 14.015 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -4.539 -15.880 15.296 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -2.316 -16.135 16.183 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -3.246 -17.510 16.539 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -2.088 -17.566 15.298 1.00 1.00 H new ATOM 418 N ASN A 27 -7.400 -17.417 11.183 1.00 1.00 N ATOM 419 CA ASN A 27 -8.726 -17.275 11.760 1.00 1.00 C ATOM 420 C ASN A 27 -9.776 -17.674 10.722 1.00 1.00 C ATOM 421 O ASN A 27 -10.864 -17.102 10.682 1.00 1.00 O ATOM 422 CB ASN A 27 -8.995 -15.826 12.172 1.00 1.00 C ATOM 423 CG ASN A 27 -10.108 -15.751 13.219 1.00 1.00 C ATOM 424 OD1 ASN A 27 -9.963 -16.188 14.349 1.00 1.00 O ATOM 425 ND2 ASN A 27 -11.224 -15.175 12.781 1.00 1.00 N ATOM 0 H ASN A 27 -7.212 -16.802 10.391 1.00 1.00 H new ATOM 0 HA ASN A 27 -8.781 -17.917 12.640 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -8.083 -15.383 12.573 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -9.275 -15.241 11.296 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -12.026 -15.077 13.404 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -11.278 -14.831 11.822 1.00 1.00 H new ATOM 432 N CYS A 28 -9.413 -18.654 9.906 1.00 1.00 N ATOM 433 CA CYS A 28 -10.310 -19.136 8.870 1.00 1.00 C ATOM 434 C CYS A 28 -11.347 -20.053 9.522 1.00 1.00 C ATOM 435 O CYS A 28 -10.992 -21.046 10.155 1.00 1.00 O ATOM 436 CB CYS A 28 -9.549 -19.843 7.747 1.00 1.00 C ATOM 437 SG CYS A 28 -10.721 -20.432 6.471 1.00 1.00 S ATOM 0 H CYS A 28 -8.510 -19.127 9.942 1.00 1.00 H new ATOM 0 HA CYS A 28 -10.816 -18.292 8.401 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.826 -19.160 7.301 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.986 -20.684 8.151 1.00 1.00 H new ATOM 0 HG CYS A 28 -10.713 -19.612 5.463 1.00 1.00 H new ATOM 561 N CYS A 36 -20.507 -14.630 -3.562 1.00 1.00 N ATOM 562 CA CYS A 36 -20.365 -13.309 -4.149 1.00 1.00 C ATOM 563 C CYS A 36 -21.051 -12.297 -3.228 1.00 1.00 C ATOM 564 O CYS A 36 -22.249 -12.402 -2.968 1.00 1.00 O ATOM 565 CB CYS A 36 -20.927 -13.258 -5.571 1.00 1.00 C ATOM 566 SG CYS A 36 -20.632 -11.608 -6.304 1.00 1.00 S ATOM 0 HA CYS A 36 -19.307 -13.060 -4.237 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -20.456 -14.026 -6.184 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -21.996 -13.472 -5.556 1.00 1.00 H new ATOM 0 HG CYS A 36 -19.354 -11.371 -6.340 1.00 1.00 H new ATOM 571 N TRP A 37 -20.262 -11.341 -2.760 1.00 1.00 N ATOM 572 CA TRP A 37 -20.779 -10.312 -1.874 1.00 1.00 C ATOM 573 C TRP A 37 -21.251 -9.140 -2.736 1.00 1.00 C ATOM 574 O TRP A 37 -21.498 -8.049 -2.224 1.00 1.00 O ATOM 575 CB TRP A 37 -19.731 -9.907 -0.836 1.00 1.00 C ATOM 576 CG TRP A 37 -20.306 -9.165 0.373 1.00 1.00 C ATOM 577 CD1 TRP A 37 -20.353 -7.843 0.584 1.00 1.00 C ATOM 578 CD2 TRP A 37 -20.920 -9.762 1.535 1.00 1.00 C ATOM 579 NE1 TRP A 37 -20.949 -7.544 1.793 1.00 1.00 N ATOM 580 CE2 TRP A 37 -21.304 -8.748 2.389 1.00 1.00 C ATOM 581 CE3 TRP A 37 -21.142 -11.113 1.855 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -21.934 -8.979 3.618 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -21.772 -11.327 3.086 1.00 1.00 C ATOM 584 CH2 TRP A 37 -22.166 -10.318 3.957 1.00 1.00 C ATOM 0 H TRP A 37 -19.269 -11.257 -2.978 1.00 1.00 H new ATOM 0 HA TRP A 37 -21.627 -10.686 -1.301 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -19.214 -10.802 -0.488 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -18.985 -9.274 -1.316 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -19.972 -7.104 -0.105 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -21.101 -6.612 2.178 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -20.849 -11.922 1.202 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -22.225 -8.168 4.269 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -21.966 -12.348 3.380 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -22.649 -10.565 4.891 1.00 1.00 H new ATOM 595 N LYS A 38 -21.362 -9.404 -4.029 1.00 1.00 N ATOM 596 CA LYS A 38 -21.801 -8.385 -4.967 1.00 1.00 C ATOM 597 C LYS A 38 -23.246 -8.667 -5.382 1.00 1.00 C ATOM 598 O LYS A 38 -24.077 -7.761 -5.406 1.00 1.00 O ATOM 599 CB LYS A 38 -20.830 -8.288 -6.146 1.00 1.00 C ATOM 600 CG LYS A 38 -20.965 -6.940 -6.857 1.00 1.00 C ATOM 601 CD LYS A 38 -20.128 -5.866 -6.159 1.00 1.00 C ATOM 602 CE LYS A 38 -18.868 -5.544 -6.964 1.00 1.00 C ATOM 603 NZ LYS A 38 -17.959 -6.712 -6.994 1.00 1.00 N ATOM 0 H LYS A 38 -21.155 -10.310 -4.450 1.00 1.00 H new ATOM 0 HA LYS A 38 -21.791 -7.403 -4.494 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -19.807 -8.415 -5.791 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -21.026 -9.096 -6.851 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -20.645 -7.038 -7.894 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -22.012 -6.637 -6.874 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -20.723 -4.962 -6.031 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -19.850 -6.208 -5.162 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -19.141 -5.262 -7.981 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -18.356 -4.689 -6.523 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -17.094 -6.465 -7.516 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -17.711 -6.984 -6.021 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -18.433 -7.508 -7.466 1.00 1.00 H new ATOM 616 N CYS A 39 -23.502 -9.929 -5.697 1.00 1.00 N ATOM 617 CA CYS A 39 -24.832 -10.342 -6.110 1.00 1.00 C ATOM 618 C CYS A 39 -25.452 -11.165 -4.979 1.00 1.00 C ATOM 619 O CYS A 39 -26.674 -11.246 -4.863 1.00 1.00 O ATOM 620 CB CYS A 39 -24.800 -11.117 -7.429 1.00 1.00 C ATOM 621 SG CYS A 39 -23.566 -12.465 -7.332 1.00 1.00 S ATOM 0 H CYS A 39 -22.810 -10.678 -5.674 1.00 1.00 H new ATOM 0 HA CYS A 39 -25.447 -9.462 -6.297 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -25.786 -11.530 -7.642 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -24.552 -10.444 -8.250 1.00 1.00 H new ATOM 0 HG CYS A 39 -22.412 -11.973 -6.989 1.00 1.00 H new ATOM 626 N GLY A 40 -24.581 -11.755 -4.173 1.00 1.00 N ATOM 627 CA GLY A 40 -25.027 -12.569 -3.056 1.00 1.00 C ATOM 628 C GLY A 40 -25.160 -14.037 -3.465 1.00 1.00 C ATOM 629 O GLY A 40 -25.796 -14.825 -2.767 1.00 1.00 O ATOM 0 H GLY A 40 -23.568 -11.685 -4.272 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -24.319 -12.480 -2.232 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -25.987 -12.201 -2.693 1.00 1.00 H new ATOM 633 N LYS A 41 -24.550 -14.360 -4.596 1.00 1.00 N ATOM 634 CA LYS A 41 -24.592 -15.720 -5.107 1.00 1.00 C ATOM 635 C LYS A 41 -23.580 -16.578 -4.345 1.00 1.00 C ATOM 636 O LYS A 41 -22.374 -16.365 -4.453 1.00 1.00 O ATOM 637 CB LYS A 41 -24.388 -15.729 -6.623 1.00 1.00 C ATOM 638 CG LYS A 41 -25.163 -16.877 -7.273 1.00 1.00 C ATOM 639 CD LYS A 41 -24.212 -17.969 -7.767 1.00 1.00 C ATOM 640 CE LYS A 41 -24.807 -18.714 -8.964 1.00 1.00 C ATOM 641 NZ LYS A 41 -23.747 -19.429 -9.709 1.00 1.00 N ATOM 0 H LYS A 41 -24.024 -13.704 -5.173 1.00 1.00 H new ATOM 0 HA LYS A 41 -25.575 -16.160 -4.938 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -24.717 -14.779 -7.044 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -23.326 -15.827 -6.850 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -25.866 -17.299 -6.554 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -25.751 -16.497 -8.108 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -23.257 -17.525 -8.049 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -24.010 -18.673 -6.960 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -25.560 -19.423 -8.621 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -25.311 -18.009 -9.625 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -24.168 -19.929 -10.518 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -23.043 -18.745 -10.053 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -23.284 -20.116 -9.080 1.00 1.00 H new ATOM 654 N GLU A 42 -24.110 -17.531 -3.591 1.00 1.00 N ATOM 655 CA GLU A 42 -23.268 -18.422 -2.811 1.00 1.00 C ATOM 656 C GLU A 42 -22.606 -19.459 -3.721 1.00 1.00 C ATOM 657 O GLU A 42 -22.764 -20.661 -3.516 1.00 1.00 O ATOM 658 CB GLU A 42 -24.070 -19.101 -1.699 1.00 1.00 C ATOM 659 CG GLU A 42 -25.003 -20.171 -2.270 1.00 1.00 C ATOM 660 CD GLU A 42 -26.304 -20.248 -1.469 1.00 1.00 C ATOM 661 OE1 GLU A 42 -26.271 -20.511 -0.258 1.00 1.00 O ATOM 662 OE2 GLU A 42 -27.377 -20.023 -2.149 1.00 1.00 O ATOM 0 H GLU A 42 -25.111 -17.705 -3.504 1.00 1.00 H new ATOM 0 HA GLU A 42 -22.485 -17.829 -2.339 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -23.388 -19.554 -0.979 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -24.654 -18.355 -1.159 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -25.227 -19.945 -3.313 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -24.504 -21.140 -2.254 1.00 1.00 H new ATOM 670 N GLY A 43 -21.880 -18.955 -4.708 1.00 1.00 N ATOM 671 CA GLY A 43 -21.194 -19.823 -5.650 1.00 1.00 C ATOM 672 C GLY A 43 -19.951 -19.138 -6.221 1.00 1.00 C ATOM 673 O GLY A 43 -18.830 -19.435 -5.811 1.00 1.00 O ATOM 0 H GLY A 43 -21.752 -17.957 -4.876 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -20.907 -20.750 -5.153 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -21.870 -20.092 -6.461 1.00 1.00 H new ATOM 677 N HIS A 44 -20.191 -18.234 -7.160 1.00 1.00 N ATOM 678 CA HIS A 44 -19.104 -17.505 -7.792 1.00 1.00 C ATOM 679 C HIS A 44 -18.579 -16.435 -6.833 1.00 1.00 C ATOM 680 O HIS A 44 -19.281 -16.024 -5.910 1.00 1.00 O ATOM 681 CB HIS A 44 -19.548 -16.929 -9.138 1.00 1.00 C ATOM 682 CG HIS A 44 -20.439 -15.715 -9.023 1.00 1.00 C ATOM 683 ND1 HIS A 44 -21.730 -15.683 -9.522 1.00 1.00 N ATOM 684 CD2 HIS A 44 -20.213 -14.493 -8.462 1.00 1.00 C ATOM 685 CE1 HIS A 44 -22.247 -14.490 -9.267 1.00 1.00 C ATOM 686 NE2 HIS A 44 -21.305 -13.754 -8.610 1.00 1.00 N ATOM 0 H HIS A 44 -21.122 -17.990 -7.498 1.00 1.00 H new ATOM 0 HA HIS A 44 -18.280 -18.186 -8.008 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -18.664 -16.664 -9.718 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -20.075 -17.702 -9.696 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -19.299 -14.180 -7.979 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -23.240 -14.158 -9.533 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -21.421 -12.794 -8.286 1.00 1.00 H new ATOM 694 N GLN A 45 -17.348 -16.013 -7.085 1.00 1.00 N ATOM 695 CA GLN A 45 -16.721 -14.998 -6.255 1.00 1.00 C ATOM 696 C GLN A 45 -16.691 -13.656 -6.990 1.00 1.00 C ATOM 697 O GLN A 45 -17.162 -13.553 -8.122 1.00 1.00 O ATOM 698 CB GLN A 45 -15.313 -15.426 -5.837 1.00 1.00 C ATOM 699 CG GLN A 45 -15.350 -16.735 -5.046 1.00 1.00 C ATOM 700 CD GLN A 45 -14.405 -16.675 -3.843 1.00 1.00 C ATOM 701 OE1 GLN A 45 -14.337 -15.693 -3.123 1.00 1.00 O ATOM 702 NE2 GLN A 45 -13.683 -17.778 -3.667 1.00 1.00 N ATOM 0 H GLN A 45 -16.769 -16.355 -7.852 1.00 1.00 H new ATOM 0 HA GLN A 45 -17.314 -14.880 -5.348 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -14.689 -15.549 -6.722 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -14.856 -14.644 -5.231 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -16.367 -16.930 -4.705 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -15.067 -17.564 -5.694 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -13.789 -18.565 -4.308 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -13.023 -17.837 -2.891 1.00 1.00 H new ATOM 711 N MET A 46 -16.132 -12.661 -6.316 1.00 1.00 N ATOM 712 CA MET A 46 -16.035 -11.330 -6.890 1.00 1.00 C ATOM 713 C MET A 46 -15.319 -11.368 -8.242 1.00 1.00 C ATOM 714 O MET A 46 -15.794 -10.786 -9.216 1.00 1.00 O ATOM 715 CB MET A 46 -15.269 -10.416 -5.932 1.00 1.00 C ATOM 716 CG MET A 46 -15.800 -10.551 -4.504 1.00 1.00 C ATOM 717 SD MET A 46 -15.699 -8.979 -3.664 1.00 1.00 S ATOM 718 CE MET A 46 -16.213 -9.470 -2.026 1.00 1.00 C ATOM 0 H MET A 46 -15.742 -12.750 -5.378 1.00 1.00 H new ATOM 0 HA MET A 46 -17.043 -10.946 -7.044 1.00 1.00 H new ATOM 0 HB2 MET A 46 -14.208 -10.666 -5.955 1.00 1.00 H new ATOM 0 HB3 MET A 46 -15.359 -9.381 -6.261 1.00 1.00 H new ATOM 0 HG2 MET A 46 -16.833 -10.897 -4.523 1.00 1.00 H new ATOM 0 HG3 MET A 46 -15.223 -11.300 -3.962 1.00 1.00 H new ATOM 0 HE1 MET A 46 -16.598 -8.602 -1.490 1.00 1.00 H new ATOM 0 HE2 MET A 46 -16.995 -10.226 -2.101 1.00 1.00 H new ATOM 0 HE3 MET A 46 -15.361 -9.882 -1.485 1.00 1.00 H new ATOM 728 N LYS A 47 -14.189 -12.058 -8.258 1.00 1.00 N ATOM 729 CA LYS A 47 -13.403 -12.179 -9.475 1.00 1.00 C ATOM 730 C LYS A 47 -14.226 -12.910 -10.538 1.00 1.00 C ATOM 731 O LYS A 47 -13.923 -12.828 -11.727 1.00 1.00 O ATOM 732 CB LYS A 47 -12.055 -12.840 -9.179 1.00 1.00 C ATOM 733 CG LYS A 47 -11.093 -12.676 -10.357 1.00 1.00 C ATOM 734 CD LYS A 47 -9.891 -13.612 -10.218 1.00 1.00 C ATOM 735 CE LYS A 47 -8.587 -12.883 -10.548 1.00 1.00 C ATOM 736 NZ LYS A 47 -8.316 -12.938 -12.002 1.00 1.00 N ATOM 0 H LYS A 47 -13.798 -12.539 -7.448 1.00 1.00 H new ATOM 0 HA LYS A 47 -13.167 -11.193 -9.876 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -11.618 -12.398 -8.284 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -12.203 -13.900 -8.971 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -11.616 -12.886 -11.290 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -10.750 -11.643 -10.410 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -9.846 -14.003 -9.202 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -10.012 -14.467 -10.883 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -8.652 -11.845 -10.223 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -7.761 -13.337 -10.001 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -7.427 -12.439 -12.209 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -8.233 -13.930 -12.302 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -9.096 -12.484 -12.518 1.00 1.00 H new ATOM 749 N ASP A 48 -15.250 -13.608 -10.071 1.00 1.00 N ATOM 750 CA ASP A 48 -16.119 -14.353 -10.966 1.00 1.00 C ATOM 751 C ASP A 48 -17.551 -13.829 -10.834 1.00 1.00 C ATOM 752 O ASP A 48 -18.508 -14.565 -11.063 1.00 1.00 O ATOM 753 CB ASP A 48 -16.126 -15.842 -10.615 1.00 1.00 C ATOM 754 CG ASP A 48 -16.581 -16.770 -11.743 1.00 1.00 C ATOM 755 OD1 ASP A 48 -17.784 -16.912 -12.008 1.00 1.00 O ATOM 756 OD2 ASP A 48 -15.628 -17.372 -12.370 1.00 1.00 O ATOM 0 H ASP A 48 -15.498 -13.674 -9.084 1.00 1.00 H new ATOM 0 HA ASP A 48 -15.746 -14.224 -11.982 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -15.121 -16.132 -10.309 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -16.778 -15.994 -9.755 1.00 1.00 H new ATOM 762 N CYS A 49 -17.651 -12.560 -10.465 1.00 1.00 N ATOM 763 CA CYS A 49 -18.949 -11.929 -10.300 1.00 1.00 C ATOM 764 C CYS A 49 -19.489 -11.571 -11.686 1.00 1.00 C ATOM 765 O CYS A 49 -19.049 -10.597 -12.295 1.00 1.00 O ATOM 766 CB CYS A 49 -18.871 -10.706 -9.384 1.00 1.00 C ATOM 767 SG CYS A 49 -20.513 -9.906 -9.267 1.00 1.00 S ATOM 0 H CYS A 49 -16.854 -11.952 -10.276 1.00 1.00 H new ATOM 0 HA CYS A 49 -19.634 -12.623 -9.813 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -18.532 -11.005 -8.392 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -18.139 -9.997 -9.771 1.00 1.00 H new ATOM 0 HG CYS A 49 -21.160 -10.390 -8.249 1.00 1.00 H new