USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 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 -141:sc= -0.134 USER MOD Set 1.2: A 39 CYS SG : rot -132:sc= -3.15 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -3.25! C(o=-6.5!,f=-6.6!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 160:sc= -1.68 USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= 0.65 F(o=-10,f=-7.7) USER MOD Set 2.3: A 18 CYS SG : rot -57:sc= -1.76 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -4.44 K(o=-7.7,f=-13!) USER MOD Set 2.5: A 28 CYS SG : rot -154:sc= -0.504 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -135:sc= -0.279 (180deg=-1.29!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.306 K(o=-0.31,f=-2.7!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00334) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 16.573 -0.564 -1.589 1.00 1.00 N ATOM 210 CA VAL A 13 15.855 -0.457 -2.848 1.00 1.00 C ATOM 211 C VAL A 13 16.739 0.250 -3.876 1.00 1.00 C ATOM 212 O VAL A 13 17.698 0.930 -3.513 1.00 1.00 O ATOM 213 CB VAL A 13 14.514 0.247 -2.627 1.00 1.00 C ATOM 214 CG1 VAL A 13 13.503 -0.693 -1.967 1.00 1.00 C ATOM 215 CG2 VAL A 13 14.695 1.524 -1.803 1.00 1.00 C ATOM 0 HA VAL A 13 15.626 -1.447 -3.243 1.00 1.00 H new ATOM 0 HB VAL A 13 14.120 0.531 -3.603 1.00 1.00 H new ATOM 0 HG11 VAL A 13 12.559 -0.168 -1.821 1.00 1.00 H new ATOM 0 HG12 VAL A 13 13.341 -1.560 -2.607 1.00 1.00 H new ATOM 0 HG13 VAL A 13 13.888 -1.022 -1.002 1.00 1.00 H new ATOM 0 HG21 VAL A 13 13.727 2.005 -1.660 1.00 1.00 H new ATOM 0 HG22 VAL A 13 15.122 1.273 -0.832 1.00 1.00 H new ATOM 0 HG23 VAL A 13 15.365 2.205 -2.329 1.00 1.00 H new ATOM 225 N LYS A 14 16.386 0.065 -5.140 1.00 1.00 N ATOM 226 CA LYS A 14 17.136 0.677 -6.224 1.00 1.00 C ATOM 227 C LYS A 14 16.160 1.291 -7.230 1.00 1.00 C ATOM 228 O LYS A 14 15.085 0.744 -7.470 1.00 1.00 O ATOM 229 CB LYS A 14 18.103 -0.334 -6.843 1.00 1.00 C ATOM 230 CG LYS A 14 17.344 -1.452 -7.560 1.00 1.00 C ATOM 231 CD LYS A 14 18.293 -2.572 -7.989 1.00 1.00 C ATOM 232 CE LYS A 14 19.190 -2.119 -9.143 1.00 1.00 C ATOM 233 NZ LYS A 14 20.615 -2.350 -8.813 1.00 1.00 N ATOM 0 H LYS A 14 15.591 -0.500 -5.438 1.00 1.00 H new ATOM 0 HA LYS A 14 17.758 1.489 -5.847 1.00 1.00 H new ATOM 0 HB2 LYS A 14 18.762 0.173 -7.548 1.00 1.00 H new ATOM 0 HB3 LYS A 14 18.736 -0.761 -6.065 1.00 1.00 H new ATOM 0 HG2 LYS A 14 16.575 -1.855 -6.901 1.00 1.00 H new ATOM 0 HG3 LYS A 14 16.834 -1.047 -8.435 1.00 1.00 H new ATOM 0 HD2 LYS A 14 18.909 -2.876 -7.143 1.00 1.00 H new ATOM 0 HD3 LYS A 14 17.716 -3.446 -8.293 1.00 1.00 H new ATOM 0 HE2 LYS A 14 18.928 -2.663 -10.050 1.00 1.00 H new ATOM 0 HE3 LYS A 14 19.024 -1.061 -9.347 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 21.210 -2.037 -9.606 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 20.865 -1.812 -7.959 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 20.772 -3.364 -8.641 1.00 1.00 H new ATOM 246 N CYS A 15 16.571 2.418 -7.791 1.00 1.00 N ATOM 247 CA CYS A 15 15.747 3.112 -8.766 1.00 1.00 C ATOM 248 C CYS A 15 15.962 2.456 -10.131 1.00 1.00 C ATOM 249 O CYS A 15 17.076 2.450 -10.652 1.00 1.00 O ATOM 250 CB CYS A 15 16.051 4.611 -8.799 1.00 1.00 C ATOM 251 SG CYS A 15 14.997 5.436 -10.047 1.00 1.00 S ATOM 0 H CYS A 15 17.464 2.868 -7.589 1.00 1.00 H new ATOM 0 HA CYS A 15 14.697 3.027 -8.485 1.00 1.00 H new ATOM 0 HB2 CYS A 15 15.875 5.048 -7.816 1.00 1.00 H new ATOM 0 HB3 CYS A 15 17.103 4.772 -9.035 1.00 1.00 H new ATOM 0 HG CYS A 15 14.939 6.710 -9.792 1.00 1.00 H new ATOM 256 N PHE A 16 14.878 1.920 -10.672 1.00 1.00 N ATOM 257 CA PHE A 16 14.934 1.263 -11.967 1.00 1.00 C ATOM 258 C PHE A 16 14.691 2.262 -13.100 1.00 1.00 C ATOM 259 O PHE A 16 14.558 1.872 -14.259 1.00 1.00 O ATOM 260 CB PHE A 16 13.823 0.211 -11.983 1.00 1.00 C ATOM 261 CG PHE A 16 14.256 -1.142 -12.551 1.00 1.00 C ATOM 262 CD1 PHE A 16 15.075 -1.952 -11.828 1.00 1.00 C ATOM 263 CD2 PHE A 16 13.822 -1.535 -13.778 1.00 1.00 C ATOM 264 CE1 PHE A 16 15.476 -3.208 -12.354 1.00 1.00 C ATOM 265 CE2 PHE A 16 14.223 -2.791 -14.305 1.00 1.00 C ATOM 266 CZ PHE A 16 15.042 -3.601 -13.582 1.00 1.00 C ATOM 0 H PHE A 16 13.955 1.927 -10.237 1.00 1.00 H new ATOM 0 HA PHE A 16 15.918 0.818 -12.116 1.00 1.00 H new ATOM 0 HB2 PHE A 16 13.459 0.067 -10.966 1.00 1.00 H new ATOM 0 HB3 PHE A 16 12.987 0.589 -12.571 1.00 1.00 H new ATOM 0 HD1 PHE A 16 15.420 -1.640 -10.854 1.00 1.00 H new ATOM 0 HD2 PHE A 16 13.172 -0.892 -14.352 1.00 1.00 H new ATOM 0 HE1 PHE A 16 16.126 -3.852 -11.779 1.00 1.00 H new ATOM 0 HE2 PHE A 16 13.878 -3.103 -15.280 1.00 1.00 H new ATOM 0 HZ PHE A 16 15.348 -4.556 -13.983 1.00 1.00 H new ATOM 276 N ASN A 17 14.640 3.532 -12.725 1.00 1.00 N ATOM 277 CA ASN A 17 14.416 4.590 -13.696 1.00 1.00 C ATOM 278 C ASN A 17 15.759 5.208 -14.090 1.00 1.00 C ATOM 279 O ASN A 17 15.999 5.482 -15.264 1.00 1.00 O ATOM 280 CB ASN A 17 13.539 5.698 -13.109 1.00 1.00 C ATOM 281 CG ASN A 17 13.065 6.659 -14.202 1.00 1.00 C ATOM 282 OD1 ASN A 17 13.904 7.663 -14.439 1.00 1.00 O flip ATOM 283 ND2 ASN A 17 12.008 6.498 -14.790 1.00 1.00 N flip ATOM 0 H ASN A 17 14.750 3.852 -11.763 1.00 1.00 H new ATOM 0 HA ASN A 17 13.916 4.154 -14.561 1.00 1.00 H new ATOM 0 HB2 ASN A 17 12.677 5.257 -12.608 1.00 1.00 H new ATOM 0 HB3 ASN A 17 14.100 6.249 -12.354 1.00 1.00 H new ATOM 0 HD21 ASN A 17 11.411 5.704 -14.558 1.00 1.00 H new ATOM 0 HD22 ASN A 17 11.722 7.157 -15.514 1.00 1.00 H new ATOM 290 N CYS A 18 16.598 5.410 -13.085 1.00 1.00 N ATOM 291 CA CYS A 18 17.911 5.991 -13.312 1.00 1.00 C ATOM 292 C CYS A 18 18.961 4.896 -13.117 1.00 1.00 C ATOM 293 O CYS A 18 19.986 4.885 -13.798 1.00 1.00 O ATOM 294 CB CYS A 18 18.163 7.193 -12.399 1.00 1.00 C ATOM 295 SG CYS A 18 17.871 6.725 -10.654 1.00 1.00 S ATOM 0 H CYS A 18 16.395 5.182 -12.112 1.00 1.00 H new ATOM 0 HA CYS A 18 17.971 6.373 -14.331 1.00 1.00 H new ATOM 0 HB2 CYS A 18 19.187 7.546 -12.523 1.00 1.00 H new ATOM 0 HB3 CYS A 18 17.506 8.016 -12.678 1.00 1.00 H new ATOM 0 HG CYS A 18 16.658 6.277 -10.522 1.00 1.00 H new ATOM 300 N GLY A 19 18.671 4.001 -12.184 1.00 1.00 N ATOM 301 CA GLY A 19 19.577 2.905 -11.890 1.00 1.00 C ATOM 302 C GLY A 19 20.431 3.213 -10.659 1.00 1.00 C ATOM 303 O GLY A 19 21.420 2.530 -10.398 1.00 1.00 O ATOM 0 H GLY A 19 17.820 4.013 -11.622 1.00 1.00 H new ATOM 0 HA2 GLY A 19 19.006 1.992 -11.721 1.00 1.00 H new ATOM 0 HA3 GLY A 19 20.223 2.723 -12.749 1.00 1.00 H new ATOM 307 N LYS A 20 20.017 4.242 -9.934 1.00 1.00 N ATOM 308 CA LYS A 20 20.732 4.650 -8.736 1.00 1.00 C ATOM 309 C LYS A 20 20.126 3.944 -7.522 1.00 1.00 C ATOM 310 O LYS A 20 18.908 3.940 -7.345 1.00 1.00 O ATOM 311 CB LYS A 20 20.750 6.175 -8.616 1.00 1.00 C ATOM 312 CG LYS A 20 22.183 6.710 -8.641 1.00 1.00 C ATOM 313 CD LYS A 20 22.254 8.052 -9.373 1.00 1.00 C ATOM 314 CE LYS A 20 23.225 9.006 -8.676 1.00 1.00 C ATOM 315 NZ LYS A 20 22.538 10.262 -8.300 1.00 1.00 N ATOM 0 H LYS A 20 19.195 4.806 -10.153 1.00 1.00 H new ATOM 0 HA LYS A 20 21.777 4.346 -8.793 1.00 1.00 H new ATOM 0 HB2 LYS A 20 20.180 6.614 -9.434 1.00 1.00 H new ATOM 0 HB3 LYS A 20 20.262 6.476 -7.689 1.00 1.00 H new ATOM 0 HG2 LYS A 20 22.549 6.828 -7.621 1.00 1.00 H new ATOM 0 HG3 LYS A 20 22.836 5.989 -9.132 1.00 1.00 H new ATOM 0 HD2 LYS A 20 22.572 7.892 -10.403 1.00 1.00 H new ATOM 0 HD3 LYS A 20 21.262 8.502 -9.412 1.00 1.00 H new ATOM 0 HE2 LYS A 20 23.637 8.529 -7.786 1.00 1.00 H new ATOM 0 HE3 LYS A 20 24.064 9.227 -9.336 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 23.212 10.898 -7.828 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 22.166 10.724 -9.155 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 21.753 10.048 -7.653 1.00 1.00 H new ATOM 328 N GLU A 21 21.003 3.365 -6.715 1.00 1.00 N ATOM 329 CA GLU A 21 20.570 2.658 -5.522 1.00 1.00 C ATOM 330 C GLU A 21 20.269 3.650 -4.397 1.00 1.00 C ATOM 331 O GLU A 21 21.059 4.556 -4.137 1.00 1.00 O ATOM 332 CB GLU A 21 21.616 1.631 -5.083 1.00 1.00 C ATOM 333 CG GLU A 21 22.937 2.314 -4.723 1.00 1.00 C ATOM 334 CD GLU A 21 23.291 2.082 -3.253 1.00 1.00 C ATOM 335 OE1 GLU A 21 23.313 0.930 -2.795 1.00 1.00 O ATOM 336 OE2 GLU A 21 23.549 3.151 -2.579 1.00 1.00 O ATOM 0 H GLU A 21 22.012 3.371 -6.864 1.00 1.00 H new ATOM 0 HA GLU A 21 19.654 2.116 -5.757 1.00 1.00 H new ATOM 0 HB2 GLU A 21 21.245 1.073 -4.223 1.00 1.00 H new ATOM 0 HB3 GLU A 21 21.781 0.910 -5.884 1.00 1.00 H new ATOM 0 HG2 GLU A 21 23.735 1.929 -5.358 1.00 1.00 H new ATOM 0 HG3 GLU A 21 22.863 3.384 -4.918 1.00 1.00 H new ATOM 344 N GLY A 22 19.126 3.444 -3.760 1.00 1.00 N ATOM 345 CA GLY A 22 18.712 4.309 -2.668 1.00 1.00 C ATOM 346 C GLY A 22 17.213 4.607 -2.744 1.00 1.00 C ATOM 347 O GLY A 22 16.510 4.532 -1.737 1.00 1.00 O ATOM 0 H GLY A 22 18.474 2.691 -3.979 1.00 1.00 H new ATOM 0 HA2 GLY A 22 18.944 3.834 -1.715 1.00 1.00 H new ATOM 0 HA3 GLY A 22 19.274 5.242 -2.705 1.00 1.00 H new ATOM 351 N HIS A 23 16.768 4.939 -3.947 1.00 1.00 N ATOM 352 CA HIS A 23 15.365 5.249 -4.167 1.00 1.00 C ATOM 353 C HIS A 23 14.785 4.290 -5.209 1.00 1.00 C ATOM 354 O HIS A 23 15.508 3.470 -5.773 1.00 1.00 O ATOM 355 CB HIS A 23 15.187 6.719 -4.550 1.00 1.00 C ATOM 356 CG HIS A 23 15.640 7.048 -5.952 1.00 1.00 C ATOM 357 ND1 HIS A 23 16.974 7.166 -6.301 1.00 1.00 N ATOM 358 CD2 HIS A 23 14.923 7.281 -7.089 1.00 1.00 C ATOM 359 CE1 HIS A 23 17.045 7.458 -7.591 1.00 1.00 C ATOM 360 NE2 HIS A 23 15.773 7.530 -8.078 1.00 1.00 N ATOM 0 H HIS A 23 17.354 5.000 -4.780 1.00 1.00 H new ATOM 0 HA HIS A 23 14.808 5.105 -3.241 1.00 1.00 H new ATOM 0 HB2 HIS A 23 14.135 6.986 -4.447 1.00 1.00 H new ATOM 0 HB3 HIS A 23 15.743 7.337 -3.845 1.00 1.00 H new ATOM 0 HD1 HIS A 23 17.768 7.048 -5.672 1.00 1.00 H new ATOM 0 HD2 HIS A 23 13.846 7.266 -7.171 1.00 1.00 H new ATOM 0 HE1 HIS A 23 17.951 7.612 -8.158 1.00 1.00 H new ATOM 368 N ILE A 24 13.487 4.426 -5.433 1.00 1.00 N ATOM 369 CA ILE A 24 12.802 3.583 -6.398 1.00 1.00 C ATOM 370 C ILE A 24 12.377 4.430 -7.599 1.00 1.00 C ATOM 371 O ILE A 24 12.372 5.658 -7.527 1.00 1.00 O ATOM 372 CB ILE A 24 11.644 2.837 -5.731 1.00 1.00 C ATOM 373 CG1 ILE A 24 10.684 3.814 -5.048 1.00 1.00 C ATOM 374 CG2 ILE A 24 12.163 1.772 -4.763 1.00 1.00 C ATOM 375 CD1 ILE A 24 9.498 3.073 -4.427 1.00 1.00 C ATOM 0 H ILE A 24 12.891 5.107 -4.963 1.00 1.00 H new ATOM 0 HA ILE A 24 13.474 2.811 -6.774 1.00 1.00 H new ATOM 0 HB ILE A 24 11.079 2.319 -6.506 1.00 1.00 H new ATOM 0 HG12 ILE A 24 11.215 4.371 -4.275 1.00 1.00 H new ATOM 0 HG13 ILE A 24 10.323 4.542 -5.774 1.00 1.00 H new ATOM 0 HG21 ILE A 24 11.320 1.257 -4.303 1.00 1.00 H new ATOM 0 HG22 ILE A 24 12.775 1.052 -5.307 1.00 1.00 H new ATOM 0 HG23 ILE A 24 12.765 2.247 -3.988 1.00 1.00 H new ATOM 0 HD11 ILE A 24 8.831 3.790 -3.948 1.00 1.00 H new ATOM 0 HD12 ILE A 24 8.956 2.537 -5.206 1.00 1.00 H new ATOM 0 HD13 ILE A 24 9.861 2.363 -3.684 1.00 1.00 H new ATOM 387 N ALA A 25 12.030 3.740 -8.676 1.00 1.00 N ATOM 388 CA ALA A 25 11.604 4.414 -9.891 1.00 1.00 C ATOM 389 C ALA A 25 10.399 5.304 -9.580 1.00 1.00 C ATOM 390 O ALA A 25 10.318 6.434 -10.058 1.00 1.00 O ATOM 391 CB ALA A 25 11.299 3.375 -10.971 1.00 1.00 C ATOM 0 H ALA A 25 12.035 2.722 -8.732 1.00 1.00 H new ATOM 0 HA ALA A 25 12.398 5.056 -10.272 1.00 1.00 H new ATOM 0 HB1 ALA A 25 10.979 3.880 -11.882 1.00 1.00 H new ATOM 0 HB2 ALA A 25 12.195 2.789 -11.176 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.505 2.713 -10.625 1.00 1.00 H new ATOM 397 N LYS A 26 9.493 4.760 -8.781 1.00 1.00 N ATOM 398 CA LYS A 26 8.295 5.490 -8.401 1.00 1.00 C ATOM 399 C LYS A 26 8.693 6.733 -7.602 1.00 1.00 C ATOM 400 O LYS A 26 7.906 7.669 -7.471 1.00 1.00 O ATOM 401 CB LYS A 26 7.319 4.572 -7.663 1.00 1.00 C ATOM 402 CG LYS A 26 5.990 5.283 -7.399 1.00 1.00 C ATOM 403 CD LYS A 26 4.877 4.709 -8.276 1.00 1.00 C ATOM 404 CE LYS A 26 4.871 5.369 -9.657 1.00 1.00 C ATOM 405 NZ LYS A 26 4.742 6.837 -9.528 1.00 1.00 N ATOM 0 H LYS A 26 9.564 3.822 -8.386 1.00 1.00 H new ATOM 0 HA LYS A 26 7.763 5.836 -9.287 1.00 1.00 H new ATOM 0 HB2 LYS A 26 7.143 3.673 -8.253 1.00 1.00 H new ATOM 0 HB3 LYS A 26 7.759 4.252 -6.718 1.00 1.00 H new ATOM 0 HG2 LYS A 26 5.720 5.178 -6.348 1.00 1.00 H new ATOM 0 HG3 LYS A 26 6.099 6.350 -7.595 1.00 1.00 H new ATOM 0 HD2 LYS A 26 5.013 3.633 -8.384 1.00 1.00 H new ATOM 0 HD3 LYS A 26 3.912 4.862 -7.792 1.00 1.00 H new ATOM 0 HE2 LYS A 26 5.791 5.124 -10.188 1.00 1.00 H new ATOM 0 HE3 LYS A 26 4.046 4.976 -10.251 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 4.041 7.185 -10.213 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 4.432 7.075 -8.564 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 5.662 7.284 -9.716 1.00 1.00 H new ATOM 418 N ASN A 27 9.915 6.701 -7.089 1.00 1.00 N ATOM 419 CA ASN A 27 10.427 7.814 -6.307 1.00 1.00 C ATOM 420 C ASN A 27 11.555 8.498 -7.080 1.00 1.00 C ATOM 421 O ASN A 27 12.393 9.179 -6.489 1.00 1.00 O ATOM 422 CB ASN A 27 10.993 7.332 -4.970 1.00 1.00 C ATOM 423 CG ASN A 27 10.248 7.970 -3.796 1.00 1.00 C ATOM 424 OD1 ASN A 27 9.545 7.315 -3.043 1.00 1.00 O ATOM 425 ND2 ASN A 27 10.438 9.281 -3.683 1.00 1.00 N ATOM 0 H ASN A 27 10.565 5.922 -7.200 1.00 1.00 H new ATOM 0 HA ASN A 27 9.604 8.504 -6.122 1.00 1.00 H new ATOM 0 HB2 ASN A 27 10.915 6.247 -4.908 1.00 1.00 H new ATOM 0 HB3 ASN A 27 12.053 7.579 -4.910 1.00 1.00 H new ATOM 0 HD21 ASN A 27 9.983 9.799 -2.932 1.00 1.00 H new ATOM 0 HD22 ASN A 27 11.039 9.768 -4.347 1.00 1.00 H new ATOM 432 N CYS A 28 11.542 8.294 -8.389 1.00 1.00 N ATOM 433 CA CYS A 28 12.554 8.884 -9.248 1.00 1.00 C ATOM 434 C CYS A 28 12.150 10.329 -9.545 1.00 1.00 C ATOM 435 O CYS A 28 11.143 10.573 -10.208 1.00 1.00 O ATOM 436 CB CYS A 28 12.750 8.071 -10.530 1.00 1.00 C ATOM 437 SG CYS A 28 14.212 8.687 -11.444 1.00 1.00 S ATOM 0 H CYS A 28 10.847 7.728 -8.876 1.00 1.00 H new ATOM 0 HA CYS A 28 13.518 8.875 -8.738 1.00 1.00 H new ATOM 0 HB2 CYS A 28 12.881 7.017 -10.286 1.00 1.00 H new ATOM 0 HB3 CYS A 28 11.861 8.145 -11.157 1.00 1.00 H new ATOM 0 HG CYS A 28 14.074 8.426 -12.710 1.00 1.00 H new ATOM 561 N CYS A 36 10.130 9.629 -24.626 1.00 1.00 N ATOM 562 CA CYS A 36 8.760 9.448 -24.178 1.00 1.00 C ATOM 563 C CYS A 36 8.469 7.947 -24.118 1.00 1.00 C ATOM 564 O CYS A 36 8.452 7.273 -25.147 1.00 1.00 O ATOM 565 CB CYS A 36 7.768 10.186 -25.079 1.00 1.00 C ATOM 566 SG CYS A 36 6.103 10.173 -24.320 1.00 1.00 S ATOM 0 HA CYS A 36 8.639 9.881 -23.185 1.00 1.00 H new ATOM 0 HB2 CYS A 36 8.098 11.213 -25.233 1.00 1.00 H new ATOM 0 HB3 CYS A 36 7.733 9.712 -26.060 1.00 1.00 H new ATOM 0 HG CYS A 36 5.206 9.997 -25.244 1.00 1.00 H new ATOM 571 N TRP A 37 8.247 7.468 -22.903 1.00 1.00 N ATOM 572 CA TRP A 37 7.957 6.059 -22.696 1.00 1.00 C ATOM 573 C TRP A 37 6.439 5.875 -22.753 1.00 1.00 C ATOM 574 O TRP A 37 5.921 4.835 -22.349 1.00 1.00 O ATOM 575 CB TRP A 37 8.571 5.560 -21.387 1.00 1.00 C ATOM 576 CG TRP A 37 9.564 4.409 -21.564 1.00 1.00 C ATOM 577 CD1 TRP A 37 10.751 4.244 -20.965 1.00 1.00 C ATOM 578 CD2 TRP A 37 9.405 3.262 -22.425 1.00 1.00 C ATOM 579 NE1 TRP A 37 11.367 3.079 -21.376 1.00 1.00 N ATOM 580 CE2 TRP A 37 10.523 2.463 -22.292 1.00 1.00 C ATOM 581 CE3 TRP A 37 8.352 2.910 -23.288 1.00 1.00 C ATOM 582 CZ2 TRP A 37 10.695 1.263 -22.991 1.00 1.00 C ATOM 583 CZ3 TRP A 37 8.540 1.708 -23.980 1.00 1.00 C ATOM 584 CH2 TRP A 37 9.659 0.892 -23.857 1.00 1.00 C ATOM 0 H TRP A 37 8.262 8.030 -22.052 1.00 1.00 H new ATOM 0 HA TRP A 37 8.410 5.453 -23.480 1.00 1.00 H new ATOM 0 HB2 TRP A 37 9.077 6.391 -20.895 1.00 1.00 H new ATOM 0 HB3 TRP A 37 7.770 5.236 -20.722 1.00 1.00 H new ATOM 0 HD1 TRP A 37 11.173 4.935 -20.251 1.00 1.00 H new ATOM 0 HE1 TRP A 37 12.275 2.734 -21.065 1.00 1.00 H new ATOM 0 HE3 TRP A 37 7.468 3.519 -23.407 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 11.580 0.655 -22.869 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 7.761 1.392 -24.658 1.00 1.00 H new ATOM 0 HH2 TRP A 37 9.729 -0.023 -24.426 1.00 1.00 H new ATOM 595 N LYS A 38 5.769 6.901 -23.257 1.00 1.00 N ATOM 596 CA LYS A 38 4.321 6.865 -23.372 1.00 1.00 C ATOM 597 C LYS A 38 3.935 6.650 -24.836 1.00 1.00 C ATOM 598 O LYS A 38 3.048 5.853 -25.137 1.00 1.00 O ATOM 599 CB LYS A 38 3.704 8.120 -22.751 1.00 1.00 C ATOM 600 CG LYS A 38 2.226 7.898 -22.421 1.00 1.00 C ATOM 601 CD LYS A 38 1.344 8.189 -23.637 1.00 1.00 C ATOM 602 CE LYS A 38 0.308 7.082 -23.840 1.00 1.00 C ATOM 603 NZ LYS A 38 -0.978 7.452 -23.207 1.00 1.00 N ATOM 0 H LYS A 38 6.202 7.762 -23.590 1.00 1.00 H new ATOM 0 HA LYS A 38 3.914 6.025 -22.809 1.00 1.00 H new ATOM 0 HB2 LYS A 38 4.247 8.386 -21.844 1.00 1.00 H new ATOM 0 HB3 LYS A 38 3.805 8.958 -23.440 1.00 1.00 H new ATOM 0 HG2 LYS A 38 2.073 6.870 -22.094 1.00 1.00 H new ATOM 0 HG3 LYS A 38 1.934 8.543 -21.592 1.00 1.00 H new ATOM 0 HD2 LYS A 38 0.838 9.145 -23.503 1.00 1.00 H new ATOM 0 HD3 LYS A 38 1.965 8.279 -24.528 1.00 1.00 H new ATOM 0 HE2 LYS A 38 0.158 6.907 -24.905 1.00 1.00 H new ATOM 0 HE3 LYS A 38 0.675 6.149 -23.412 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -1.670 6.689 -23.354 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -0.834 7.596 -22.187 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -1.335 8.330 -23.634 1.00 1.00 H new ATOM 616 N CYS A 39 4.620 7.376 -25.708 1.00 1.00 N ATOM 617 CA CYS A 39 4.360 7.274 -27.134 1.00 1.00 C ATOM 618 C CYS A 39 5.533 6.539 -27.785 1.00 1.00 C ATOM 619 O CYS A 39 5.378 5.929 -28.843 1.00 1.00 O ATOM 620 CB CYS A 39 4.126 8.648 -27.766 1.00 1.00 C ATOM 621 SG CYS A 39 5.560 9.738 -27.443 1.00 1.00 S ATOM 0 H CYS A 39 5.354 8.037 -25.454 1.00 1.00 H new ATOM 0 HA CYS A 39 3.442 6.710 -27.299 1.00 1.00 H new ATOM 0 HB2 CYS A 39 3.974 8.542 -28.840 1.00 1.00 H new ATOM 0 HB3 CYS A 39 3.220 9.095 -27.358 1.00 1.00 H new ATOM 0 HG CYS A 39 5.140 10.892 -27.016 1.00 1.00 H new ATOM 626 N GLY A 40 6.680 6.620 -27.127 1.00 1.00 N ATOM 627 CA GLY A 40 7.878 5.970 -27.629 1.00 1.00 C ATOM 628 C GLY A 40 8.730 6.945 -28.445 1.00 1.00 C ATOM 629 O GLY A 40 9.832 6.604 -28.872 1.00 1.00 O ATOM 0 H GLY A 40 6.805 7.126 -26.250 1.00 1.00 H new ATOM 0 HA2 GLY A 40 8.462 5.581 -26.795 1.00 1.00 H new ATOM 0 HA3 GLY A 40 7.601 5.117 -28.249 1.00 1.00 H new ATOM 633 N LYS A 41 8.186 8.138 -28.637 1.00 1.00 N ATOM 634 CA LYS A 41 8.882 9.164 -29.395 1.00 1.00 C ATOM 635 C LYS A 41 9.873 9.885 -28.478 1.00 1.00 C ATOM 636 O LYS A 41 9.658 9.969 -27.270 1.00 1.00 O ATOM 637 CB LYS A 41 7.881 10.100 -30.074 1.00 1.00 C ATOM 638 CG LYS A 41 7.872 9.886 -31.590 1.00 1.00 C ATOM 639 CD LYS A 41 7.643 8.412 -31.933 1.00 1.00 C ATOM 640 CE LYS A 41 6.671 8.267 -33.106 1.00 1.00 C ATOM 641 NZ LYS A 41 6.668 6.875 -33.607 1.00 1.00 N ATOM 0 H LYS A 41 7.272 8.417 -28.281 1.00 1.00 H new ATOM 0 HA LYS A 41 9.461 8.715 -30.202 1.00 1.00 H new ATOM 0 HB2 LYS A 41 6.883 9.924 -29.672 1.00 1.00 H new ATOM 0 HB3 LYS A 41 8.137 11.136 -29.851 1.00 1.00 H new ATOM 0 HG2 LYS A 41 7.089 10.495 -32.042 1.00 1.00 H new ATOM 0 HG3 LYS A 41 8.819 10.219 -32.014 1.00 1.00 H new ATOM 0 HD2 LYS A 41 8.594 7.941 -32.183 1.00 1.00 H new ATOM 0 HD3 LYS A 41 7.248 7.889 -31.062 1.00 1.00 H new ATOM 0 HE2 LYS A 41 5.666 8.548 -32.790 1.00 1.00 H new ATOM 0 HE3 LYS A 41 6.956 8.948 -33.908 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 6.003 6.794 -34.403 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 7.624 6.619 -33.927 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 6.375 6.232 -32.844 1.00 1.00 H new ATOM 654 N GLU A 42 10.937 10.386 -29.088 1.00 1.00 N ATOM 655 CA GLU A 42 11.961 11.097 -28.341 1.00 1.00 C ATOM 656 C GLU A 42 11.865 12.601 -28.608 1.00 1.00 C ATOM 657 O GLU A 42 11.269 13.022 -29.598 1.00 1.00 O ATOM 658 CB GLU A 42 13.356 10.568 -28.683 1.00 1.00 C ATOM 659 CG GLU A 42 13.892 11.220 -29.959 1.00 1.00 C ATOM 660 CD GLU A 42 14.834 10.272 -30.705 1.00 1.00 C ATOM 661 OE1 GLU A 42 15.524 9.459 -30.072 1.00 1.00 O ATOM 662 OE2 GLU A 42 14.832 10.400 -31.989 1.00 1.00 O ATOM 0 H GLU A 42 11.112 10.314 -30.090 1.00 1.00 H new ATOM 0 HA GLU A 42 11.793 10.925 -27.278 1.00 1.00 H new ATOM 0 HB2 GLU A 42 14.037 10.766 -27.855 1.00 1.00 H new ATOM 0 HB3 GLU A 42 13.317 9.486 -28.812 1.00 1.00 H new ATOM 0 HG2 GLU A 42 13.061 11.497 -30.607 1.00 1.00 H new ATOM 0 HG3 GLU A 42 14.420 12.140 -29.708 1.00 1.00 H new ATOM 670 N GLY A 43 12.461 13.368 -27.707 1.00 1.00 N ATOM 671 CA GLY A 43 12.450 14.816 -27.833 1.00 1.00 C ATOM 672 C GLY A 43 11.207 15.414 -27.171 1.00 1.00 C ATOM 673 O GLY A 43 10.836 16.552 -27.454 1.00 1.00 O ATOM 0 H GLY A 43 12.954 13.015 -26.887 1.00 1.00 H new ATOM 0 HA2 GLY A 43 13.347 15.232 -27.373 1.00 1.00 H new ATOM 0 HA3 GLY A 43 12.474 15.093 -28.887 1.00 1.00 H new ATOM 677 N HIS A 44 10.597 14.620 -26.303 1.00 1.00 N ATOM 678 CA HIS A 44 9.404 15.057 -25.600 1.00 1.00 C ATOM 679 C HIS A 44 8.969 13.977 -24.607 1.00 1.00 C ATOM 680 O HIS A 44 9.466 12.852 -24.650 1.00 1.00 O ATOM 681 CB HIS A 44 8.298 15.434 -26.587 1.00 1.00 C ATOM 682 CG HIS A 44 7.343 14.307 -26.900 1.00 1.00 C ATOM 683 ND1 HIS A 44 7.270 13.710 -28.147 1.00 1.00 N ATOM 684 CD2 HIS A 44 6.424 13.673 -26.116 1.00 1.00 C ATOM 685 CE1 HIS A 44 6.345 12.763 -28.104 1.00 1.00 C ATOM 686 NE2 HIS A 44 5.822 12.742 -26.844 1.00 1.00 N ATOM 0 H HIS A 44 10.907 13.676 -26.071 1.00 1.00 H new ATOM 0 HA HIS A 44 9.624 15.959 -25.030 1.00 1.00 H new ATOM 0 HB2 HIS A 44 7.733 16.273 -26.180 1.00 1.00 H new ATOM 0 HB3 HIS A 44 8.755 15.777 -27.515 1.00 1.00 H new ATOM 0 HD1 HIS A 44 7.833 13.957 -28.961 1.00 1.00 H new ATOM 0 HD2 HIS A 44 6.221 13.892 -25.078 1.00 1.00 H new ATOM 0 HE1 HIS A 44 6.056 12.120 -28.922 1.00 1.00 H new ATOM 694 N GLN A 45 8.046 14.356 -23.736 1.00 1.00 N ATOM 695 CA GLN A 45 7.538 13.434 -22.734 1.00 1.00 C ATOM 696 C GLN A 45 6.117 13.824 -22.325 1.00 1.00 C ATOM 697 O GLN A 45 5.536 14.750 -22.890 1.00 1.00 O ATOM 698 CB GLN A 45 8.465 13.383 -21.517 1.00 1.00 C ATOM 699 CG GLN A 45 9.660 12.464 -21.777 1.00 1.00 C ATOM 700 CD GLN A 45 9.902 11.530 -20.589 1.00 1.00 C ATOM 701 OE1 GLN A 45 9.265 11.623 -19.553 1.00 1.00 O ATOM 702 NE2 GLN A 45 10.855 10.626 -20.797 1.00 1.00 N ATOM 0 H GLN A 45 7.636 15.290 -23.703 1.00 1.00 H new ATOM 0 HA GLN A 45 7.508 12.435 -23.169 1.00 1.00 H new ATOM 0 HB2 GLN A 45 8.818 14.387 -21.282 1.00 1.00 H new ATOM 0 HB3 GLN A 45 7.911 13.028 -20.648 1.00 1.00 H new ATOM 0 HG2 GLN A 45 9.482 11.875 -22.677 1.00 1.00 H new ATOM 0 HG3 GLN A 45 10.552 13.064 -21.960 1.00 1.00 H new ATOM 0 HE21 GLN A 45 11.350 10.603 -21.688 1.00 1.00 H new ATOM 0 HE22 GLN A 45 11.091 9.956 -20.065 1.00 1.00 H new ATOM 711 N MET A 46 5.597 13.099 -21.346 1.00 1.00 N ATOM 712 CA MET A 46 4.254 13.357 -20.854 1.00 1.00 C ATOM 713 C MET A 46 4.065 14.840 -20.529 1.00 1.00 C ATOM 714 O MET A 46 3.018 15.415 -20.822 1.00 1.00 O ATOM 715 CB MET A 46 4.000 12.523 -19.597 1.00 1.00 C ATOM 716 CG MET A 46 5.109 12.736 -18.565 1.00 1.00 C ATOM 717 SD MET A 46 4.585 13.927 -17.343 1.00 1.00 S ATOM 718 CE MET A 46 3.615 12.872 -16.279 1.00 1.00 C ATOM 0 H MET A 46 6.082 12.332 -20.880 1.00 1.00 H new ATOM 0 HA MET A 46 3.543 13.081 -21.633 1.00 1.00 H new ATOM 0 HB2 MET A 46 3.038 12.796 -19.164 1.00 1.00 H new ATOM 0 HB3 MET A 46 3.943 11.467 -19.862 1.00 1.00 H new ATOM 0 HG2 MET A 46 5.354 11.790 -18.082 1.00 1.00 H new ATOM 0 HG3 MET A 46 6.015 13.085 -19.060 1.00 1.00 H new ATOM 0 HE1 MET A 46 3.209 13.460 -15.456 1.00 1.00 H new ATOM 0 HE2 MET A 46 2.796 12.433 -16.850 1.00 1.00 H new ATOM 0 HE3 MET A 46 4.246 12.077 -15.881 1.00 1.00 H new ATOM 728 N LYS A 47 5.096 15.417 -19.928 1.00 1.00 N ATOM 729 CA LYS A 47 5.056 16.822 -19.560 1.00 1.00 C ATOM 730 C LYS A 47 4.376 17.619 -20.676 1.00 1.00 C ATOM 731 O LYS A 47 3.741 18.639 -20.416 1.00 1.00 O ATOM 732 CB LYS A 47 6.460 17.325 -19.214 1.00 1.00 C ATOM 733 CG LYS A 47 6.406 18.384 -18.111 1.00 1.00 C ATOM 734 CD LYS A 47 7.575 19.363 -18.234 1.00 1.00 C ATOM 735 CE LYS A 47 7.158 20.621 -18.999 1.00 1.00 C ATOM 736 NZ LYS A 47 7.635 20.558 -20.399 1.00 1.00 N ATOM 0 H LYS A 47 5.963 14.937 -19.687 1.00 1.00 H new ATOM 0 HA LYS A 47 4.460 16.962 -18.658 1.00 1.00 H new ATOM 0 HB2 LYS A 47 7.080 16.489 -18.891 1.00 1.00 H new ATOM 0 HB3 LYS A 47 6.929 17.745 -20.104 1.00 1.00 H new ATOM 0 HG2 LYS A 47 5.463 18.928 -18.170 1.00 1.00 H new ATOM 0 HG3 LYS A 47 6.434 17.900 -17.135 1.00 1.00 H new ATOM 0 HD2 LYS A 47 7.930 19.638 -17.241 1.00 1.00 H new ATOM 0 HD3 LYS A 47 8.406 18.880 -18.747 1.00 1.00 H new ATOM 0 HE2 LYS A 47 6.073 20.721 -18.982 1.00 1.00 H new ATOM 0 HE3 LYS A 47 7.567 21.504 -18.509 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 7.373 21.434 -20.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 8.669 20.451 -20.409 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 7.198 19.745 -20.878 1.00 1.00 H new ATOM 749 N ASP A 48 4.533 17.121 -21.894 1.00 1.00 N ATOM 750 CA ASP A 48 3.941 17.774 -23.050 1.00 1.00 C ATOM 751 C ASP A 48 3.757 16.748 -24.170 1.00 1.00 C ATOM 752 O ASP A 48 3.987 17.052 -25.339 1.00 1.00 O ATOM 753 CB ASP A 48 4.847 18.889 -23.576 1.00 1.00 C ATOM 754 CG ASP A 48 4.121 20.022 -24.304 1.00 1.00 C ATOM 755 OD1 ASP A 48 4.087 21.168 -23.830 1.00 1.00 O ATOM 756 OD2 ASP A 48 3.565 19.686 -25.418 1.00 1.00 O ATOM 0 H ASP A 48 5.061 16.274 -22.106 1.00 1.00 H new ATOM 0 HA ASP A 48 2.985 18.199 -22.745 1.00 1.00 H new ATOM 0 HB2 ASP A 48 5.401 19.312 -22.738 1.00 1.00 H new ATOM 0 HB3 ASP A 48 5.579 18.452 -24.255 1.00 1.00 H new ATOM 762 N CYS A 49 3.342 15.554 -23.773 1.00 1.00 N ATOM 763 CA CYS A 49 3.123 14.481 -24.729 1.00 1.00 C ATOM 764 C CYS A 49 1.841 14.785 -25.506 1.00 1.00 C ATOM 765 O CYS A 49 1.838 15.628 -26.401 1.00 1.00 O ATOM 766 CB CYS A 49 3.065 13.115 -24.042 1.00 1.00 C ATOM 767 SG CYS A 49 2.599 11.825 -25.254 1.00 1.00 S ATOM 0 H CYS A 49 3.152 15.306 -22.802 1.00 1.00 H new ATOM 0 HA CYS A 49 3.963 14.430 -25.422 1.00 1.00 H new ATOM 0 HB2 CYS A 49 4.034 12.879 -23.601 1.00 1.00 H new ATOM 0 HB3 CYS A 49 2.341 13.139 -23.227 1.00 1.00 H new ATOM 0 HG CYS A 49 2.555 10.669 -24.662 1.00 1.00 H new