USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=13 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 -143:sc= -0.0161 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 158:sc= -0.0447 (180deg=-0.34) USER MOD Set 1.3: A 39 CYS SG : rot -133:sc= -5.21! USER MOD Set 1.4: A 44 HIS : no HE2:sc= -6.98! C(o=-15!,f=-17!) USER MOD Set 1.5: A 46 MET CE :methyl -115:sc= -3.24! (180deg=-3.69!) USER MOD Set 1.6: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 157:sc= -1.56! USER MOD Set 2.2: A 17 ASN : amide:sc= 1.21 X(o=-8,f=-7.8) USER MOD Set 2.3: A 18 CYS SG : rot -59:sc= -1.25 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -6.89! C(o=-8!,f=-14!) USER MOD Set 2.5: A 28 CYS SG : rot -100:sc= 0.536 USER MOD Single : A 14 LYS NZ :NH3+ 144:sc= 0.0414 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 154:sc= -0.0618 (180deg=-0.475) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.427) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 -4.170 18.067 10.766 1.00 1.00 N ATOM 210 CA VAL A 13 -3.928 19.463 11.088 1.00 1.00 C ATOM 211 C VAL A 13 -5.264 20.206 11.153 1.00 1.00 C ATOM 212 O VAL A 13 -6.255 19.759 10.579 1.00 1.00 O ATOM 213 CB VAL A 13 -2.954 20.072 10.078 1.00 1.00 C ATOM 214 CG1 VAL A 13 -1.586 19.392 10.157 1.00 1.00 C ATOM 215 CG2 VAL A 13 -3.520 20.001 8.658 1.00 1.00 C ATOM 0 HA VAL A 13 -3.458 19.553 12.067 1.00 1.00 H new ATOM 0 HB VAL A 13 -2.821 21.123 10.333 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -0.913 19.844 9.429 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -1.175 19.518 11.159 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -1.695 18.329 9.940 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -2.808 20.441 7.960 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -3.697 18.960 8.388 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -4.459 20.552 8.613 1.00 1.00 H new ATOM 225 N LYS A 14 -5.247 21.328 11.858 1.00 1.00 N ATOM 226 CA LYS A 14 -6.444 22.137 12.006 1.00 1.00 C ATOM 227 C LYS A 14 -6.135 23.578 11.594 1.00 1.00 C ATOM 228 O LYS A 14 -5.062 24.097 11.897 1.00 1.00 O ATOM 229 CB LYS A 14 -7.006 22.010 13.423 1.00 1.00 C ATOM 230 CG LYS A 14 -6.283 22.954 14.386 1.00 1.00 C ATOM 231 CD LYS A 14 -6.641 22.635 15.839 1.00 1.00 C ATOM 232 CE LYS A 14 -6.170 23.748 16.777 1.00 1.00 C ATOM 233 NZ LYS A 14 -4.705 23.676 16.973 1.00 1.00 N ATOM 0 H LYS A 14 -4.423 21.696 12.333 1.00 1.00 H new ATOM 0 HA LYS A 14 -7.231 21.777 11.343 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -8.072 22.237 13.417 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -6.901 20.982 13.769 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -5.206 22.867 14.246 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -6.552 23.986 14.160 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -7.720 22.508 15.932 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -6.183 21.690 16.131 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -6.440 24.719 16.363 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -6.676 23.660 17.738 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -4.317 24.638 17.047 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -4.497 23.151 17.846 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -4.270 23.188 16.164 1.00 1.00 H new ATOM 246 N CYS A 15 -7.094 24.183 10.909 1.00 1.00 N ATOM 247 CA CYS A 15 -6.938 25.553 10.453 1.00 1.00 C ATOM 248 C CYS A 15 -7.275 26.488 11.616 1.00 1.00 C ATOM 249 O CYS A 15 -8.407 26.502 12.098 1.00 1.00 O ATOM 250 CB CYS A 15 -7.799 25.841 9.221 1.00 1.00 C ATOM 251 SG CYS A 15 -7.601 27.588 8.713 1.00 1.00 S ATOM 0 H CYS A 15 -7.982 23.749 10.659 1.00 1.00 H new ATOM 0 HA CYS A 15 -5.907 25.720 10.141 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -7.510 25.181 8.403 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -8.846 25.635 9.443 1.00 1.00 H new ATOM 0 HG CYS A 15 -7.910 27.712 7.456 1.00 1.00 H new ATOM 256 N PHE A 16 -6.273 27.248 12.032 1.00 1.00 N ATOM 257 CA PHE A 16 -6.449 28.184 13.130 1.00 1.00 C ATOM 258 C PHE A 16 -6.973 29.529 12.624 1.00 1.00 C ATOM 259 O PHE A 16 -6.960 30.519 13.354 1.00 1.00 O ATOM 260 CB PHE A 16 -5.073 28.392 13.765 1.00 1.00 C ATOM 261 CG PHE A 16 -5.063 28.249 15.288 1.00 1.00 C ATOM 262 CD1 PHE A 16 -5.533 27.112 15.867 1.00 1.00 C ATOM 263 CD2 PHE A 16 -4.583 29.258 16.063 1.00 1.00 C ATOM 264 CE1 PHE A 16 -5.524 26.978 17.281 1.00 1.00 C ATOM 265 CE2 PHE A 16 -4.573 29.125 17.477 1.00 1.00 C ATOM 266 CZ PHE A 16 -5.044 27.988 18.056 1.00 1.00 C ATOM 0 H PHE A 16 -5.336 27.235 11.629 1.00 1.00 H new ATOM 0 HA PHE A 16 -7.171 27.789 13.845 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -4.375 27.672 13.338 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -4.709 29.385 13.501 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -5.913 26.310 15.251 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -4.209 30.161 15.603 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -5.898 26.075 17.741 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -4.192 29.926 18.092 1.00 1.00 H new ATOM 0 HZ PHE A 16 -5.037 27.887 19.131 1.00 1.00 H new ATOM 276 N ASN A 17 -7.423 29.522 11.377 1.00 1.00 N ATOM 277 CA ASN A 17 -7.951 30.730 10.765 1.00 1.00 C ATOM 278 C ASN A 17 -9.477 30.639 10.702 1.00 1.00 C ATOM 279 O ASN A 17 -10.174 31.592 11.047 1.00 1.00 O ATOM 280 CB ASN A 17 -7.428 30.897 9.337 1.00 1.00 C ATOM 281 CG ASN A 17 -7.688 32.314 8.821 1.00 1.00 C ATOM 282 OD1 ASN A 17 -7.167 33.293 9.328 1.00 1.00 O ATOM 283 ND2 ASN A 17 -8.522 32.367 7.786 1.00 1.00 N ATOM 0 H ASN A 17 -7.433 28.699 10.774 1.00 1.00 H new ATOM 0 HA ASN A 17 -7.633 31.581 11.368 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -6.359 30.687 9.310 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -7.912 30.173 8.682 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -8.760 33.267 7.368 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -8.923 31.508 7.410 1.00 1.00 H new ATOM 290 N CYS A 18 -9.951 29.484 10.259 1.00 1.00 N ATOM 291 CA CYS A 18 -11.382 29.257 10.146 1.00 1.00 C ATOM 292 C CYS A 18 -11.811 28.324 11.280 1.00 1.00 C ATOM 293 O CYS A 18 -12.929 28.427 11.784 1.00 1.00 O ATOM 294 CB CYS A 18 -11.759 28.697 8.773 1.00 1.00 C ATOM 295 SG CYS A 18 -10.785 27.188 8.424 1.00 1.00 S ATOM 0 H CYS A 18 -9.370 28.696 9.974 1.00 1.00 H new ATOM 0 HA CYS A 18 -11.912 30.205 10.237 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -12.824 28.467 8.745 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -11.574 29.445 8.003 1.00 1.00 H new ATOM 0 HG CYS A 18 -9.517 27.472 8.461 1.00 1.00 H new ATOM 300 N GLY A 19 -10.901 27.435 11.649 1.00 1.00 N ATOM 301 CA GLY A 19 -11.171 26.485 12.714 1.00 1.00 C ATOM 302 C GLY A 19 -11.704 25.166 12.151 1.00 1.00 C ATOM 303 O GLY A 19 -12.403 24.428 12.843 1.00 1.00 O ATOM 0 H GLY A 19 -9.975 27.353 11.229 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -10.259 26.300 13.281 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -11.897 26.908 13.408 1.00 1.00 H new ATOM 307 N LYS A 20 -11.352 24.910 10.899 1.00 1.00 N ATOM 308 CA LYS A 20 -11.786 23.692 10.235 1.00 1.00 C ATOM 309 C LYS A 20 -10.600 22.733 10.112 1.00 1.00 C ATOM 310 O LYS A 20 -9.499 23.145 9.751 1.00 1.00 O ATOM 311 CB LYS A 20 -12.453 24.021 8.897 1.00 1.00 C ATOM 312 CG LYS A 20 -13.606 23.057 8.608 1.00 1.00 C ATOM 313 CD LYS A 20 -14.845 23.813 8.127 1.00 1.00 C ATOM 314 CE LYS A 20 -14.685 24.257 6.671 1.00 1.00 C ATOM 315 NZ LYS A 20 -15.835 25.090 6.254 1.00 1.00 N ATOM 0 H LYS A 20 -10.772 25.524 10.328 1.00 1.00 H new ATOM 0 HA LYS A 20 -12.546 23.184 10.828 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -12.826 25.045 8.914 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -11.717 23.964 8.095 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -13.300 22.335 7.851 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -13.847 22.492 9.509 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -15.724 23.176 8.222 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -15.013 24.684 8.760 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -13.759 24.821 6.556 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -14.608 23.383 6.024 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -15.711 25.383 5.264 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -16.713 24.540 6.345 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -15.891 25.933 6.860 1.00 1.00 H new ATOM 328 N GLU A 21 -10.866 21.472 10.418 1.00 1.00 N ATOM 329 CA GLU A 21 -9.835 20.451 10.347 1.00 1.00 C ATOM 330 C GLU A 21 -9.668 19.965 8.906 1.00 1.00 C ATOM 331 O GLU A 21 -10.651 19.807 8.183 1.00 1.00 O ATOM 332 CB GLU A 21 -10.151 19.285 11.286 1.00 1.00 C ATOM 333 CG GLU A 21 -11.453 18.593 10.880 1.00 1.00 C ATOM 334 CD GLU A 21 -11.228 17.099 10.638 1.00 1.00 C ATOM 335 OE1 GLU A 21 -11.900 16.262 11.259 1.00 1.00 O ATOM 336 OE2 GLU A 21 -10.316 16.819 9.769 1.00 1.00 O ATOM 0 H GLU A 21 -11.781 21.134 10.716 1.00 1.00 H new ATOM 0 HA GLU A 21 -8.893 20.891 10.673 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -9.332 18.566 11.268 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -10.233 19.650 12.310 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -12.201 18.730 11.661 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -11.848 19.056 9.976 1.00 1.00 H new ATOM 344 N GLY A 22 -8.417 19.741 8.531 1.00 1.00 N ATOM 345 CA GLY A 22 -8.110 19.276 7.189 1.00 1.00 C ATOM 346 C GLY A 22 -7.186 20.259 6.466 1.00 1.00 C ATOM 347 O GLY A 22 -6.885 20.080 5.287 1.00 1.00 O ATOM 0 H GLY A 22 -7.604 19.873 9.133 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.636 18.296 7.239 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -9.033 19.155 6.622 1.00 1.00 H new ATOM 351 N HIS A 23 -6.763 21.275 7.204 1.00 1.00 N ATOM 352 CA HIS A 23 -5.879 22.286 6.648 1.00 1.00 C ATOM 353 C HIS A 23 -5.422 23.234 7.758 1.00 1.00 C ATOM 354 O HIS A 23 -6.042 23.300 8.818 1.00 1.00 O ATOM 355 CB HIS A 23 -6.554 23.016 5.485 1.00 1.00 C ATOM 356 CG HIS A 23 -7.525 24.090 5.915 1.00 1.00 C ATOM 357 ND1 HIS A 23 -8.830 23.817 6.285 1.00 1.00 N ATOM 358 CD2 HIS A 23 -7.366 25.440 6.030 1.00 1.00 C ATOM 359 CE1 HIS A 23 -9.421 24.958 6.606 1.00 1.00 C ATOM 360 NE2 HIS A 23 -8.513 25.963 6.447 1.00 1.00 N ATOM 0 H HIS A 23 -7.016 21.420 8.182 1.00 1.00 H new ATOM 0 HA HIS A 23 -4.989 21.810 6.235 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -5.785 23.466 4.857 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -7.083 22.288 4.870 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -9.263 22.894 6.307 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -6.461 25.990 5.818 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -10.443 25.072 6.936 1.00 1.00 H new ATOM 368 N ILE A 24 -4.340 23.944 7.477 1.00 1.00 N ATOM 369 CA ILE A 24 -3.792 24.886 8.438 1.00 1.00 C ATOM 370 C ILE A 24 -4.146 26.311 8.009 1.00 1.00 C ATOM 371 O ILE A 24 -4.605 26.530 6.889 1.00 1.00 O ATOM 372 CB ILE A 24 -2.290 24.654 8.620 1.00 1.00 C ATOM 373 CG1 ILE A 24 -1.564 24.685 7.274 1.00 1.00 C ATOM 374 CG2 ILE A 24 -2.025 23.355 9.384 1.00 1.00 C ATOM 375 CD1 ILE A 24 -0.047 24.625 7.468 1.00 1.00 C ATOM 0 H ILE A 24 -3.828 23.886 6.597 1.00 1.00 H new ATOM 0 HA ILE A 24 -4.237 24.729 9.421 1.00 1.00 H new ATOM 0 HB ILE A 24 -1.888 25.469 9.222 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -1.890 23.844 6.662 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -1.830 25.594 6.734 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -0.950 23.214 9.500 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -2.492 23.410 10.367 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -2.444 22.515 8.830 1.00 1.00 H new ATOM 0 HD11 ILE A 24 0.445 24.648 6.496 1.00 1.00 H new ATOM 0 HD12 ILE A 24 0.278 25.480 8.060 1.00 1.00 H new ATOM 0 HD13 ILE A 24 0.217 23.703 7.986 1.00 1.00 H new ATOM 387 N ALA A 25 -3.919 27.244 8.922 1.00 1.00 N ATOM 388 CA ALA A 25 -4.208 28.642 8.652 1.00 1.00 C ATOM 389 C ALA A 25 -3.420 29.093 7.420 1.00 1.00 C ATOM 390 O ALA A 25 -3.948 29.805 6.568 1.00 1.00 O ATOM 391 CB ALA A 25 -3.883 29.479 9.891 1.00 1.00 C ATOM 0 H ALA A 25 -3.538 27.059 9.850 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.267 28.780 8.434 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -4.100 30.528 9.689 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -4.490 29.138 10.730 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -2.827 29.368 10.138 1.00 1.00 H new ATOM 397 N LYS A 26 -2.170 28.659 7.366 1.00 1.00 N ATOM 398 CA LYS A 26 -1.304 29.009 6.253 1.00 1.00 C ATOM 399 C LYS A 26 -1.872 28.413 4.964 1.00 1.00 C ATOM 400 O LYS A 26 -1.530 28.854 3.868 1.00 1.00 O ATOM 401 CB LYS A 26 0.138 28.587 6.543 1.00 1.00 C ATOM 402 CG LYS A 26 1.113 29.267 5.579 1.00 1.00 C ATOM 403 CD LYS A 26 1.929 30.346 6.294 1.00 1.00 C ATOM 404 CE LYS A 26 2.349 31.450 5.322 1.00 1.00 C ATOM 405 NZ LYS A 26 1.168 32.221 4.872 1.00 1.00 N ATOM 0 H LYS A 26 -1.736 28.068 8.075 1.00 1.00 H new ATOM 0 HA LYS A 26 -1.274 30.090 6.118 1.00 1.00 H new ATOM 0 HB2 LYS A 26 0.397 28.845 7.570 1.00 1.00 H new ATOM 0 HB3 LYS A 26 0.229 27.504 6.454 1.00 1.00 H new ATOM 0 HG2 LYS A 26 1.784 28.523 5.150 1.00 1.00 H new ATOM 0 HG3 LYS A 26 0.561 29.712 4.752 1.00 1.00 H new ATOM 0 HD2 LYS A 26 1.340 30.775 7.105 1.00 1.00 H new ATOM 0 HD3 LYS A 26 2.814 29.898 6.746 1.00 1.00 H new ATOM 0 HE2 LYS A 26 3.063 32.116 5.806 1.00 1.00 H new ATOM 0 HE3 LYS A 26 2.854 31.012 4.461 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 1.463 33.180 4.599 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 0.734 31.746 4.055 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 0.476 32.279 5.646 1.00 1.00 H new ATOM 418 N ASN A 27 -2.730 27.418 5.137 1.00 1.00 N ATOM 419 CA ASN A 27 -3.348 26.757 4.001 1.00 1.00 C ATOM 420 C ASN A 27 -4.830 27.133 3.942 1.00 1.00 C ATOM 421 O ASN A 27 -5.634 26.412 3.354 1.00 1.00 O ATOM 422 CB ASN A 27 -3.252 25.235 4.130 1.00 1.00 C ATOM 423 CG ASN A 27 -2.458 24.635 2.967 1.00 1.00 C ATOM 424 OD1 ASN A 27 -3.000 24.021 2.064 1.00 1.00 O ATOM 425 ND2 ASN A 27 -1.148 24.848 3.041 1.00 1.00 N ATOM 0 H ASN A 27 -3.011 27.054 6.047 1.00 1.00 H new ATOM 0 HA ASN A 27 -2.825 27.077 3.100 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -2.773 24.976 5.074 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.253 24.804 4.152 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -0.531 24.488 2.313 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -0.760 25.371 3.826 1.00 1.00 H new ATOM 432 N CYS A 28 -5.146 28.262 4.559 1.00 1.00 N ATOM 433 CA CYS A 28 -6.517 28.743 4.584 1.00 1.00 C ATOM 434 C CYS A 28 -6.775 29.524 3.295 1.00 1.00 C ATOM 435 O CYS A 28 -6.091 30.507 3.012 1.00 1.00 O ATOM 436 CB CYS A 28 -6.797 29.587 5.829 1.00 1.00 C ATOM 437 SG CYS A 28 -8.595 29.896 5.984 1.00 1.00 S ATOM 0 H CYS A 28 -4.476 28.858 5.046 1.00 1.00 H new ATOM 0 HA CYS A 28 -7.202 27.897 4.638 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -6.430 29.073 6.717 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -6.261 30.534 5.765 1.00 1.00 H new ATOM 0 HG CYS A 28 -8.870 31.088 5.544 1.00 1.00 H new ATOM 561 N CYS A 36 -17.866 38.661 15.358 1.00 1.00 N ATOM 562 CA CYS A 36 -19.028 39.352 15.892 1.00 1.00 C ATOM 563 C CYS A 36 -18.610 40.774 16.271 1.00 1.00 C ATOM 564 O CYS A 36 -17.806 40.966 17.181 1.00 1.00 O ATOM 565 CB CYS A 36 -19.637 38.601 17.078 1.00 1.00 C ATOM 566 SG CYS A 36 -21.254 39.334 17.519 1.00 1.00 S ATOM 0 HA CYS A 36 -19.809 39.394 15.133 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -19.762 37.548 16.827 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -18.962 38.647 17.933 1.00 1.00 H new ATOM 0 HG CYS A 36 -21.404 39.309 18.810 1.00 1.00 H new ATOM 571 N TRP A 37 -19.174 41.733 15.552 1.00 1.00 N ATOM 572 CA TRP A 37 -18.870 43.132 15.801 1.00 1.00 C ATOM 573 C TRP A 37 -19.887 43.664 16.813 1.00 1.00 C ATOM 574 O TRP A 37 -20.017 44.875 16.990 1.00 1.00 O ATOM 575 CB TRP A 37 -18.851 43.930 14.496 1.00 1.00 C ATOM 576 CG TRP A 37 -17.456 44.388 14.067 1.00 1.00 C ATOM 577 CD1 TRP A 37 -16.274 43.841 14.384 1.00 1.00 C ATOM 578 CD2 TRP A 37 -17.143 45.518 13.225 1.00 1.00 C ATOM 579 NE1 TRP A 37 -15.227 44.532 13.809 1.00 1.00 N ATOM 580 CE2 TRP A 37 -15.772 45.584 13.082 1.00 1.00 C ATOM 581 CE3 TRP A 37 -17.990 46.452 12.604 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -15.127 46.568 12.323 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -17.330 47.429 11.848 1.00 1.00 C ATOM 584 CH2 TRP A 37 -15.951 47.509 11.695 1.00 1.00 C ATOM 0 H TRP A 37 -19.840 41.569 14.797 1.00 1.00 H new ATOM 0 HA TRP A 37 -17.871 43.240 16.222 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -19.282 43.319 13.702 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -19.491 44.805 14.608 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -16.156 42.969 15.011 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -14.235 44.311 13.901 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -19.065 46.419 12.702 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -14.052 46.599 12.227 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -17.935 48.172 11.349 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -15.517 48.294 11.094 1.00 1.00 H new ATOM 595 N LYS A 38 -20.583 42.734 17.450 1.00 1.00 N ATOM 596 CA LYS A 38 -21.585 43.094 18.438 1.00 1.00 C ATOM 597 C LYS A 38 -21.044 42.795 19.838 1.00 1.00 C ATOM 598 O LYS A 38 -21.194 43.605 20.752 1.00 1.00 O ATOM 599 CB LYS A 38 -22.914 42.402 18.132 1.00 1.00 C ATOM 600 CG LYS A 38 -24.078 43.121 18.816 1.00 1.00 C ATOM 601 CD LYS A 38 -24.126 42.791 20.309 1.00 1.00 C ATOM 602 CE LYS A 38 -25.523 43.041 20.881 1.00 1.00 C ATOM 603 NZ LYS A 38 -26.473 42.015 20.396 1.00 1.00 N ATOM 0 H LYS A 38 -20.473 41.731 17.301 1.00 1.00 H new ATOM 0 HA LYS A 38 -21.793 44.163 18.397 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -23.078 42.382 17.055 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -22.874 41.366 18.468 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -23.974 44.198 18.681 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -25.017 42.830 18.345 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -23.847 41.749 20.464 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -23.396 43.399 20.843 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -25.485 43.024 21.970 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -25.870 44.033 20.590 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -27.283 41.957 21.046 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -26.809 42.274 19.446 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -25.996 41.092 20.355 1.00 1.00 H new ATOM 616 N CYS A 39 -20.426 41.630 19.963 1.00 1.00 N ATOM 617 CA CYS A 39 -19.863 41.214 21.236 1.00 1.00 C ATOM 618 C CYS A 39 -18.338 41.290 21.134 1.00 1.00 C ATOM 619 O CYS A 39 -17.650 41.424 22.145 1.00 1.00 O ATOM 620 CB CYS A 39 -20.339 39.816 21.636 1.00 1.00 C ATOM 621 SG CYS A 39 -19.906 38.610 20.329 1.00 1.00 S ATOM 0 H CYS A 39 -20.303 40.961 19.203 1.00 1.00 H new ATOM 0 HA CYS A 39 -20.208 41.883 22.025 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -19.880 39.523 22.580 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -21.417 39.821 21.795 1.00 1.00 H new ATOM 0 HG CYS A 39 -20.936 37.860 20.072 1.00 1.00 H new ATOM 626 N GLY A 40 -17.854 41.200 19.904 1.00 1.00 N ATOM 627 CA GLY A 40 -16.423 41.257 19.656 1.00 1.00 C ATOM 628 C GLY A 40 -15.808 39.856 19.670 1.00 1.00 C ATOM 629 O GLY A 40 -14.589 39.709 19.598 1.00 1.00 O ATOM 0 H GLY A 40 -18.427 41.088 19.068 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -16.236 41.731 18.692 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -15.943 41.876 20.414 1.00 1.00 H new ATOM 633 N LYS A 41 -16.680 38.863 19.763 1.00 1.00 N ATOM 634 CA LYS A 41 -16.238 37.479 19.788 1.00 1.00 C ATOM 635 C LYS A 41 -15.960 37.012 18.358 1.00 1.00 C ATOM 636 O LYS A 41 -16.864 36.979 17.524 1.00 1.00 O ATOM 637 CB LYS A 41 -17.250 36.606 20.534 1.00 1.00 C ATOM 638 CG LYS A 41 -16.541 35.545 21.377 1.00 1.00 C ATOM 639 CD LYS A 41 -16.259 36.064 22.789 1.00 1.00 C ATOM 640 CE LYS A 41 -14.755 36.181 23.039 1.00 1.00 C ATOM 641 NZ LYS A 41 -14.325 37.595 22.962 1.00 1.00 N ATOM 0 H LYS A 41 -17.690 38.989 19.822 1.00 1.00 H new ATOM 0 HA LYS A 41 -15.304 37.387 20.342 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -17.871 37.231 21.176 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -17.916 36.123 19.819 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -17.157 34.648 21.432 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -15.605 35.260 20.897 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -16.731 37.037 22.924 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -16.702 35.391 23.523 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -14.511 35.773 24.020 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -14.211 35.589 22.303 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -13.365 37.645 22.565 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -14.980 38.124 22.352 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -14.327 38.011 23.915 1.00 1.00 H new ATOM 654 N GLU A 42 -14.705 36.661 18.118 1.00 1.00 N ATOM 655 CA GLU A 42 -14.296 36.197 16.803 1.00 1.00 C ATOM 656 C GLU A 42 -14.524 34.690 16.677 1.00 1.00 C ATOM 657 O GLU A 42 -13.681 33.894 17.088 1.00 1.00 O ATOM 658 CB GLU A 42 -12.835 36.556 16.525 1.00 1.00 C ATOM 659 CG GLU A 42 -11.896 35.802 17.469 1.00 1.00 C ATOM 660 CD GLU A 42 -10.636 36.621 17.759 1.00 1.00 C ATOM 661 OE1 GLU A 42 -10.392 36.994 18.916 1.00 1.00 O ATOM 662 OE2 GLU A 42 -9.897 36.867 16.731 1.00 1.00 O ATOM 0 H GLU A 42 -13.958 36.689 18.812 1.00 1.00 H new ATOM 0 HA GLU A 42 -14.908 36.701 16.055 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -12.588 36.315 15.491 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -12.692 37.630 16.645 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -12.413 35.581 18.403 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -11.618 34.846 17.025 1.00 1.00 H new ATOM 670 N GLY A 43 -15.669 34.342 16.108 1.00 1.00 N ATOM 671 CA GLY A 43 -16.018 32.944 15.923 1.00 1.00 C ATOM 672 C GLY A 43 -17.527 32.777 15.728 1.00 1.00 C ATOM 673 O GLY A 43 -17.965 32.058 14.832 1.00 1.00 O ATOM 0 H GLY A 43 -16.367 35.004 15.769 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -15.489 32.545 15.057 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -15.693 32.367 16.789 1.00 1.00 H new ATOM 677 N HIS A 44 -18.280 33.454 16.583 1.00 1.00 N ATOM 678 CA HIS A 44 -19.730 33.389 16.517 1.00 1.00 C ATOM 679 C HIS A 44 -20.275 34.693 15.929 1.00 1.00 C ATOM 680 O HIS A 44 -19.526 35.647 15.726 1.00 1.00 O ATOM 681 CB HIS A 44 -20.323 33.065 17.890 1.00 1.00 C ATOM 682 CG HIS A 44 -20.567 34.278 18.756 1.00 1.00 C ATOM 683 ND1 HIS A 44 -19.884 34.505 19.938 1.00 1.00 N ATOM 684 CD2 HIS A 44 -21.424 35.327 18.598 1.00 1.00 C ATOM 685 CE1 HIS A 44 -20.319 35.641 20.461 1.00 1.00 C ATOM 686 NE2 HIS A 44 -21.273 36.150 19.629 1.00 1.00 N ATOM 0 H HIS A 44 -17.913 34.050 17.325 1.00 1.00 H new ATOM 0 HA HIS A 44 -20.032 32.577 15.855 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -21.265 32.535 17.751 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -19.650 32.387 18.414 1.00 1.00 H new ATOM 0 HD1 HIS A 44 -19.167 33.900 20.338 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -22.109 35.465 17.774 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -19.978 36.086 21.384 1.00 1.00 H new ATOM 694 N GLN A 45 -21.574 34.690 15.671 1.00 1.00 N ATOM 695 CA GLN A 45 -22.228 35.860 15.110 1.00 1.00 C ATOM 696 C GLN A 45 -23.676 35.944 15.598 1.00 1.00 C ATOM 697 O GLN A 45 -24.100 35.149 16.436 1.00 1.00 O ATOM 698 CB GLN A 45 -22.165 35.843 13.582 1.00 1.00 C ATOM 699 CG GLN A 45 -20.775 35.429 13.095 1.00 1.00 C ATOM 700 CD GLN A 45 -20.640 35.632 11.584 1.00 1.00 C ATOM 701 OE1 GLN A 45 -20.945 34.762 10.785 1.00 1.00 O ATOM 702 NE2 GLN A 45 -20.168 36.826 11.238 1.00 1.00 N ATOM 0 H GLN A 45 -22.192 33.896 15.840 1.00 1.00 H new ATOM 0 HA GLN A 45 -21.697 36.748 15.453 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -22.912 35.152 13.191 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -22.411 36.831 13.193 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -20.015 36.014 13.613 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -20.596 34.383 13.342 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -19.932 37.509 11.958 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -20.042 37.059 10.253 1.00 1.00 H new ATOM 711 N MET A 46 -24.395 36.914 15.054 1.00 1.00 N ATOM 712 CA MET A 46 -25.786 37.112 15.423 1.00 1.00 C ATOM 713 C MET A 46 -26.570 35.801 15.333 1.00 1.00 C ATOM 714 O MET A 46 -27.398 35.508 16.194 1.00 1.00 O ATOM 715 CB MET A 46 -26.419 38.150 14.493 1.00 1.00 C ATOM 716 CG MET A 46 -27.167 39.219 15.293 1.00 1.00 C ATOM 717 SD MET A 46 -26.165 40.689 15.434 1.00 1.00 S ATOM 718 CE MET A 46 -24.992 40.148 16.667 1.00 1.00 C ATOM 0 H MET A 46 -24.040 37.572 14.360 1.00 1.00 H new ATOM 0 HA MET A 46 -25.821 37.465 16.454 1.00 1.00 H new ATOM 0 HB2 MET A 46 -25.645 38.620 13.886 1.00 1.00 H new ATOM 0 HB3 MET A 46 -27.107 37.657 13.806 1.00 1.00 H new ATOM 0 HG2 MET A 46 -28.111 39.458 14.803 1.00 1.00 H new ATOM 0 HG3 MET A 46 -27.411 38.839 16.285 1.00 1.00 H new ATOM 0 HE1 MET A 46 -25.116 40.742 17.573 1.00 1.00 H new ATOM 0 HE2 MET A 46 -25.164 39.096 16.896 1.00 1.00 H new ATOM 0 HE3 MET A 46 -23.979 40.275 16.286 1.00 1.00 H new ATOM 728 N LYS A 47 -26.280 35.047 14.283 1.00 1.00 N ATOM 729 CA LYS A 47 -26.947 33.774 14.069 1.00 1.00 C ATOM 730 C LYS A 47 -27.105 33.054 15.410 1.00 1.00 C ATOM 731 O LYS A 47 -28.056 32.298 15.604 1.00 1.00 O ATOM 732 CB LYS A 47 -26.206 32.951 13.013 1.00 1.00 C ATOM 733 CG LYS A 47 -27.170 32.038 12.253 1.00 1.00 C ATOM 734 CD LYS A 47 -27.040 30.589 12.726 1.00 1.00 C ATOM 735 CE LYS A 47 -26.161 29.778 11.772 1.00 1.00 C ATOM 736 NZ LYS A 47 -24.734 30.118 11.968 1.00 1.00 N ATOM 0 H LYS A 47 -25.592 35.293 13.571 1.00 1.00 H new ATOM 0 HA LYS A 47 -27.949 33.932 13.671 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -25.704 33.619 12.313 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -25.432 32.351 13.492 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -28.194 32.382 12.400 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -26.964 32.095 11.184 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -26.612 30.567 13.728 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -28.028 30.134 12.791 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -26.314 28.713 11.944 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -26.451 29.980 10.741 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -24.151 29.559 11.313 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -24.590 31.131 11.782 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -24.457 29.903 12.947 1.00 1.00 H new ATOM 749 N ASP A 48 -26.159 33.315 16.300 1.00 1.00 N ATOM 750 CA ASP A 48 -26.182 32.701 17.617 1.00 1.00 C ATOM 751 C ASP A 48 -25.391 33.574 18.594 1.00 1.00 C ATOM 752 O ASP A 48 -24.662 33.059 19.441 1.00 1.00 O ATOM 753 CB ASP A 48 -25.534 31.316 17.590 1.00 1.00 C ATOM 754 CG ASP A 48 -26.266 30.244 18.401 1.00 1.00 C ATOM 755 OD1 ASP A 48 -26.465 30.388 19.616 1.00 1.00 O ATOM 756 OD2 ASP A 48 -26.644 29.212 17.725 1.00 1.00 O ATOM 0 H ASP A 48 -25.372 33.943 16.135 1.00 1.00 H new ATOM 0 HA ASP A 48 -27.222 32.606 17.928 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -25.466 30.983 16.554 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -24.514 31.401 17.965 1.00 1.00 H new ATOM 762 N CYS A 49 -25.562 34.879 18.445 1.00 1.00 N ATOM 763 CA CYS A 49 -24.874 35.827 19.304 1.00 1.00 C ATOM 764 C CYS A 49 -25.530 35.789 20.685 1.00 1.00 C ATOM 765 O CYS A 49 -26.601 36.360 20.883 1.00 1.00 O ATOM 766 CB CYS A 49 -24.879 37.237 18.709 1.00 1.00 C ATOM 767 SG CYS A 49 -24.179 38.426 19.911 1.00 1.00 S ATOM 0 H CYS A 49 -26.167 35.302 17.742 1.00 1.00 H new ATOM 0 HA CYS A 49 -23.825 35.545 19.393 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -24.297 37.254 17.787 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -25.897 37.527 18.449 1.00 1.00 H new ATOM 0 HG CYS A 49 -24.186 39.619 19.395 1.00 1.00 H new