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 -144:sc= -0.296 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.147) USER MOD Set 1.3: A 39 CYS SG : rot 156:sc= -6.22! USER MOD Set 1.4: A 44 HIS :FLIP no HE2:sc= -4.61! C(o=-14!,f=-12!) USER MOD Set 1.5: A 49 CYS SG : rot -52:sc= -1.34 USER MOD Set 2.1: A 15 CYS SG : rot 158:sc= -1.96 USER MOD Set 2.2: A 18 CYS SG : rot -65:sc= -0.787 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -2.98 K(o=-5.8,f=-12!) USER MOD Set 2.4: A 28 CYS SG : rot 107:sc= -0.0922 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.03 X(o=-1,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= -0.0238 X(o=-0.024,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 -8.010 10.978 -19.709 1.00 1.00 N ATOM 210 CA VAL A 13 -7.358 10.248 -20.784 1.00 1.00 C ATOM 211 C VAL A 13 -6.772 11.243 -21.788 1.00 1.00 C ATOM 212 O VAL A 13 -7.244 12.375 -21.893 1.00 1.00 O ATOM 213 CB VAL A 13 -8.342 9.265 -21.421 1.00 1.00 C ATOM 214 CG1 VAL A 13 -8.794 8.209 -20.411 1.00 1.00 C ATOM 215 CG2 VAL A 13 -9.543 10.002 -22.020 1.00 1.00 C ATOM 0 HA VAL A 13 -6.531 9.653 -20.395 1.00 1.00 H new ATOM 0 HB VAL A 13 -7.825 8.752 -22.232 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -9.493 7.523 -20.890 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -7.927 7.653 -20.053 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -9.284 8.697 -19.569 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -10.227 9.280 -22.466 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -10.060 10.554 -21.235 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -9.198 10.697 -22.786 1.00 1.00 H new ATOM 225 N LYS A 14 -5.753 10.786 -22.499 1.00 1.00 N ATOM 226 CA LYS A 14 -5.097 11.622 -23.491 1.00 1.00 C ATOM 227 C LYS A 14 -5.174 10.939 -24.858 1.00 1.00 C ATOM 228 O LYS A 14 -5.061 9.718 -24.953 1.00 1.00 O ATOM 229 CB LYS A 14 -3.671 11.958 -23.050 1.00 1.00 C ATOM 230 CG LYS A 14 -2.806 10.698 -22.988 1.00 1.00 C ATOM 231 CD LYS A 14 -2.181 10.530 -21.601 1.00 1.00 C ATOM 232 CE LYS A 14 -0.698 10.170 -21.708 1.00 1.00 C ATOM 233 NZ LYS A 14 -0.179 9.719 -20.397 1.00 1.00 N ATOM 0 H LYS A 14 -5.365 9.847 -22.409 1.00 1.00 H new ATOM 0 HA LYS A 14 -5.611 12.579 -23.583 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -3.230 12.672 -23.745 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -3.692 12.437 -22.071 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -3.412 9.824 -23.226 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -2.020 10.755 -23.741 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -2.295 11.453 -21.033 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -2.709 9.751 -21.052 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -0.561 9.384 -22.450 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -0.131 11.035 -22.052 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 0.829 9.478 -20.487 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -0.292 10.481 -19.698 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -0.708 8.880 -20.084 1.00 1.00 H new ATOM 246 N CYS A 15 -5.366 11.757 -25.882 1.00 1.00 N ATOM 247 CA CYS A 15 -5.459 11.248 -27.240 1.00 1.00 C ATOM 248 C CYS A 15 -4.044 11.142 -27.811 1.00 1.00 C ATOM 249 O CYS A 15 -3.392 12.156 -28.056 1.00 1.00 O ATOM 250 CB CYS A 15 -6.363 12.122 -28.111 1.00 1.00 C ATOM 251 SG CYS A 15 -6.484 11.413 -29.794 1.00 1.00 S ATOM 0 H CYS A 15 -5.460 12.769 -25.799 1.00 1.00 H new ATOM 0 HA CYS A 15 -5.920 10.260 -27.230 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -7.355 12.192 -27.665 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -5.964 13.135 -28.162 1.00 1.00 H new ATOM 0 HG CYS A 15 -7.566 11.846 -30.370 1.00 1.00 H new ATOM 256 N PHE A 16 -3.610 9.906 -28.008 1.00 1.00 N ATOM 257 CA PHE A 16 -2.284 9.654 -28.546 1.00 1.00 C ATOM 258 C PHE A 16 -2.300 9.674 -30.076 1.00 1.00 C ATOM 259 O PHE A 16 -1.306 9.332 -30.715 1.00 1.00 O ATOM 260 CB PHE A 16 -1.864 8.262 -28.070 1.00 1.00 C ATOM 261 CG PHE A 16 -0.655 8.263 -27.133 1.00 1.00 C ATOM 262 CD1 PHE A 16 0.500 8.873 -27.513 1.00 1.00 C ATOM 263 CD2 PHE A 16 -0.734 7.654 -25.919 1.00 1.00 C ATOM 264 CE1 PHE A 16 1.622 8.874 -26.644 1.00 1.00 C ATOM 265 CE2 PHE A 16 0.389 7.655 -25.050 1.00 1.00 C ATOM 266 CZ PHE A 16 1.543 8.265 -25.430 1.00 1.00 C ATOM 0 H PHE A 16 -4.154 9.067 -27.804 1.00 1.00 H new ATOM 0 HA PHE A 16 -1.593 10.425 -28.206 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -2.706 7.795 -27.559 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -1.636 7.645 -28.939 1.00 1.00 H new ATOM 0 HD1 PHE A 16 0.563 9.357 -28.477 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -1.651 7.170 -25.616 1.00 1.00 H new ATOM 0 HE1 PHE A 16 2.539 9.358 -26.946 1.00 1.00 H new ATOM 0 HE2 PHE A 16 0.326 7.171 -24.087 1.00 1.00 H new ATOM 0 HZ PHE A 16 2.397 8.266 -24.768 1.00 1.00 H new ATOM 276 N ASN A 17 -3.440 10.077 -30.618 1.00 1.00 N ATOM 277 CA ASN A 17 -3.599 10.145 -32.061 1.00 1.00 C ATOM 278 C ASN A 17 -3.339 11.578 -32.531 1.00 1.00 C ATOM 279 O ASN A 17 -2.681 11.792 -33.548 1.00 1.00 O ATOM 280 CB ASN A 17 -5.020 9.761 -32.477 1.00 1.00 C ATOM 281 CG ASN A 17 -5.132 9.641 -33.998 1.00 1.00 C ATOM 282 OD1 ASN A 17 -4.265 10.062 -34.746 1.00 1.00 O ATOM 283 ND2 ASN A 17 -6.246 9.044 -34.413 1.00 1.00 N ATOM 0 H ASN A 17 -4.262 10.360 -30.084 1.00 1.00 H new ATOM 0 HA ASN A 17 -2.891 9.449 -32.512 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -5.295 8.814 -32.013 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -5.724 10.510 -32.115 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -6.414 8.916 -35.411 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -6.932 8.715 -33.733 1.00 1.00 H new ATOM 290 N CYS A 18 -3.871 12.522 -31.768 1.00 1.00 N ATOM 291 CA CYS A 18 -3.705 13.928 -32.094 1.00 1.00 C ATOM 292 C CYS A 18 -2.745 14.547 -31.076 1.00 1.00 C ATOM 293 O CYS A 18 -1.896 15.362 -31.434 1.00 1.00 O ATOM 294 CB CYS A 18 -5.047 14.662 -32.133 1.00 1.00 C ATOM 295 SG CYS A 18 -5.909 14.475 -30.530 1.00 1.00 S ATOM 0 H CYS A 18 -4.417 12.341 -30.926 1.00 1.00 H new ATOM 0 HA CYS A 18 -3.284 14.025 -33.095 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -4.887 15.718 -32.348 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -5.666 14.263 -32.937 1.00 1.00 H new ATOM 0 HG CYS A 18 -6.207 13.224 -30.341 1.00 1.00 H new ATOM 300 N GLY A 19 -2.913 14.137 -29.827 1.00 1.00 N ATOM 301 CA GLY A 19 -2.072 14.642 -28.755 1.00 1.00 C ATOM 302 C GLY A 19 -2.826 15.663 -27.901 1.00 1.00 C ATOM 303 O GLY A 19 -2.217 16.554 -27.310 1.00 1.00 O ATOM 0 H GLY A 19 -3.619 13.461 -29.534 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -1.739 13.814 -28.129 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -1.179 15.103 -29.176 1.00 1.00 H new ATOM 307 N LYS A 20 -4.140 15.500 -27.864 1.00 1.00 N ATOM 308 CA LYS A 20 -4.984 16.397 -27.092 1.00 1.00 C ATOM 309 C LYS A 20 -5.608 15.627 -25.927 1.00 1.00 C ATOM 310 O LYS A 20 -6.122 14.524 -26.111 1.00 1.00 O ATOM 311 CB LYS A 20 -6.010 17.079 -27.998 1.00 1.00 C ATOM 312 CG LYS A 20 -5.726 18.578 -28.118 1.00 1.00 C ATOM 313 CD LYS A 20 -7.009 19.358 -28.412 1.00 1.00 C ATOM 314 CE LYS A 20 -6.860 20.201 -29.680 1.00 1.00 C ATOM 315 NZ LYS A 20 -6.308 21.535 -29.354 1.00 1.00 N ATOM 0 H LYS A 20 -4.641 14.760 -28.356 1.00 1.00 H new ATOM 0 HA LYS A 20 -4.389 17.202 -26.660 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -5.988 16.621 -28.987 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -7.012 16.926 -27.598 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -5.279 18.942 -27.193 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -5.000 18.752 -28.913 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -7.842 18.665 -28.528 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -7.248 20.004 -27.567 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -6.204 19.692 -30.387 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -7.829 20.311 -30.167 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -6.213 22.094 -30.226 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -6.948 22.024 -28.697 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -5.374 21.425 -28.910 1.00 1.00 H new ATOM 328 N GLU A 21 -5.544 16.238 -24.753 1.00 1.00 N ATOM 329 CA GLU A 21 -6.096 15.623 -23.558 1.00 1.00 C ATOM 330 C GLU A 21 -7.609 15.844 -23.498 1.00 1.00 C ATOM 331 O GLU A 21 -8.089 16.948 -23.753 1.00 1.00 O ATOM 332 CB GLU A 21 -5.413 16.161 -22.299 1.00 1.00 C ATOM 333 CG GLU A 21 -5.724 17.645 -22.098 1.00 1.00 C ATOM 334 CD GLU A 21 -4.439 18.455 -21.919 1.00 1.00 C ATOM 335 OE1 GLU A 21 -4.232 19.065 -20.859 1.00 1.00 O ATOM 336 OE2 GLU A 21 -3.637 18.437 -22.930 1.00 1.00 O ATOM 0 H GLU A 21 -5.118 17.153 -24.604 1.00 1.00 H new ATOM 0 HA GLU A 21 -5.907 14.551 -23.604 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -5.747 15.595 -21.430 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -4.335 16.019 -22.377 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -6.280 18.023 -22.956 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -6.362 17.771 -21.224 1.00 1.00 H new ATOM 344 N GLY A 22 -8.318 14.777 -23.161 1.00 1.00 N ATOM 345 CA GLY A 22 -9.767 14.841 -23.065 1.00 1.00 C ATOM 346 C GLY A 22 -10.415 13.632 -23.742 1.00 1.00 C ATOM 347 O GLY A 22 -11.609 13.389 -23.576 1.00 1.00 O ATOM 0 H GLY A 22 -7.916 13.863 -22.951 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -10.064 14.878 -22.017 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -10.126 15.759 -23.531 1.00 1.00 H new ATOM 351 N HIS A 23 -9.599 12.906 -24.493 1.00 1.00 N ATOM 352 CA HIS A 23 -10.078 11.729 -25.196 1.00 1.00 C ATOM 353 C HIS A 23 -8.895 10.826 -25.551 1.00 1.00 C ATOM 354 O HIS A 23 -7.743 11.180 -25.303 1.00 1.00 O ATOM 355 CB HIS A 23 -10.908 12.127 -26.418 1.00 1.00 C ATOM 356 CG HIS A 23 -10.090 12.663 -27.568 1.00 1.00 C ATOM 357 ND1 HIS A 23 -9.516 13.923 -27.556 1.00 1.00 N ATOM 358 CD2 HIS A 23 -9.755 12.099 -28.764 1.00 1.00 C ATOM 359 CE1 HIS A 23 -8.868 14.098 -28.699 1.00 1.00 C ATOM 360 NE2 HIS A 23 -9.018 12.966 -29.446 1.00 1.00 N ATOM 0 H HIS A 23 -8.609 13.111 -24.629 1.00 1.00 H new ATOM 0 HA HIS A 23 -10.743 11.159 -24.547 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -11.472 11.259 -26.760 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -11.635 12.882 -26.120 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -9.581 14.601 -26.797 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -10.041 11.113 -29.099 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -8.318 14.981 -28.988 1.00 1.00 H new ATOM 368 N ILE A 24 -9.220 9.678 -26.126 1.00 1.00 N ATOM 369 CA ILE A 24 -8.198 8.722 -26.518 1.00 1.00 C ATOM 370 C ILE A 24 -8.129 8.653 -28.045 1.00 1.00 C ATOM 371 O ILE A 24 -9.020 9.148 -28.733 1.00 1.00 O ATOM 372 CB ILE A 24 -8.448 7.367 -25.852 1.00 1.00 C ATOM 373 CG1 ILE A 24 -9.831 6.824 -26.216 1.00 1.00 C ATOM 374 CG2 ILE A 24 -8.248 7.456 -24.337 1.00 1.00 C ATOM 375 CD1 ILE A 24 -10.017 5.399 -25.691 1.00 1.00 C ATOM 0 H ILE A 24 -10.176 9.388 -26.330 1.00 1.00 H new ATOM 0 HA ILE A 24 -7.218 9.047 -26.168 1.00 1.00 H new ATOM 0 HB ILE A 24 -7.713 6.658 -26.233 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -10.601 7.472 -25.799 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -9.957 6.836 -27.299 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -8.432 6.480 -23.888 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -7.226 7.768 -24.123 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -8.944 8.184 -23.920 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -11.008 5.037 -25.964 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -9.260 4.748 -26.129 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -9.915 5.395 -24.606 1.00 1.00 H new ATOM 387 N ALA A 25 -7.062 8.034 -28.530 1.00 1.00 N ATOM 388 CA ALA A 25 -6.866 7.893 -29.962 1.00 1.00 C ATOM 389 C ALA A 25 -8.060 7.152 -30.567 1.00 1.00 C ATOM 390 O ALA A 25 -8.528 7.500 -31.650 1.00 1.00 O ATOM 391 CB ALA A 25 -5.540 7.177 -30.228 1.00 1.00 C ATOM 0 H ALA A 25 -6.325 7.625 -27.956 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.810 8.872 -30.439 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.393 7.071 -31.303 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -4.721 7.759 -29.805 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -5.560 6.190 -29.766 1.00 1.00 H new ATOM 397 N LYS A 26 -8.519 6.144 -29.840 1.00 1.00 N ATOM 398 CA LYS A 26 -9.650 5.351 -30.291 1.00 1.00 C ATOM 399 C LYS A 26 -10.901 6.230 -30.329 1.00 1.00 C ATOM 400 O LYS A 26 -11.884 5.889 -30.986 1.00 1.00 O ATOM 401 CB LYS A 26 -9.804 4.098 -29.426 1.00 1.00 C ATOM 402 CG LYS A 26 -10.870 3.163 -30.001 1.00 1.00 C ATOM 403 CD LYS A 26 -11.803 2.652 -28.902 1.00 1.00 C ATOM 404 CE LYS A 26 -11.309 1.318 -28.339 1.00 1.00 C ATOM 405 NZ LYS A 26 -11.713 0.201 -29.222 1.00 1.00 N ATOM 0 H LYS A 26 -8.128 5.858 -28.942 1.00 1.00 H new ATOM 0 HA LYS A 26 -9.483 4.991 -31.306 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -8.850 3.574 -29.365 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -10.076 4.384 -28.410 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -11.450 3.690 -30.759 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -10.390 2.319 -30.496 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -11.864 3.388 -28.101 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -12.810 2.531 -29.302 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -10.224 1.338 -28.241 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -11.717 1.165 -27.340 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -11.370 -0.697 -28.825 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -12.750 0.173 -29.295 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -11.303 0.341 -30.168 1.00 1.00 H new ATOM 418 N ASN A 27 -10.825 7.344 -29.617 1.00 1.00 N ATOM 419 CA ASN A 27 -11.939 8.275 -29.561 1.00 1.00 C ATOM 420 C ASN A 27 -11.572 9.550 -30.323 1.00 1.00 C ATOM 421 O ASN A 27 -12.215 10.585 -30.155 1.00 1.00 O ATOM 422 CB ASN A 27 -12.261 8.663 -28.117 1.00 1.00 C ATOM 423 CG ASN A 27 -13.679 8.234 -27.736 1.00 1.00 C ATOM 424 OD1 ASN A 27 -14.520 9.037 -27.367 1.00 1.00 O ATOM 425 ND2 ASN A 27 -13.897 6.927 -27.847 1.00 1.00 N ATOM 0 H ASN A 27 -10.008 7.623 -29.073 1.00 1.00 H new ATOM 0 HA ASN A 27 -12.807 7.788 -30.005 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -11.543 8.196 -27.443 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -12.159 9.741 -27.995 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -14.813 6.541 -27.617 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -13.148 6.310 -28.162 1.00 1.00 H new ATOM 432 N CYS A 28 -10.538 9.434 -31.143 1.00 1.00 N ATOM 433 CA CYS A 28 -10.077 10.565 -31.931 1.00 1.00 C ATOM 434 C CYS A 28 -11.006 10.720 -33.137 1.00 1.00 C ATOM 435 O CYS A 28 -11.058 9.847 -34.001 1.00 1.00 O ATOM 436 CB CYS A 28 -8.616 10.402 -32.353 1.00 1.00 C ATOM 437 SG CYS A 28 -7.983 11.977 -33.037 1.00 1.00 S ATOM 0 H CYS A 28 -10.006 8.574 -31.279 1.00 1.00 H new ATOM 0 HA CYS A 28 -10.113 11.472 -31.327 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.013 10.099 -31.497 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.530 9.612 -33.099 1.00 1.00 H new ATOM 0 HG CYS A 28 -7.167 12.524 -32.185 1.00 1.00 H new ATOM 561 N CYS A 36 -6.775 5.077 -47.271 1.00 1.00 N ATOM 562 CA CYS A 36 -7.550 4.074 -47.982 1.00 1.00 C ATOM 563 C CYS A 36 -8.858 3.848 -47.220 1.00 1.00 C ATOM 564 O CYS A 36 -8.845 3.377 -46.083 1.00 1.00 O ATOM 565 CB CYS A 36 -6.764 2.774 -48.162 1.00 1.00 C ATOM 566 SG CYS A 36 -7.663 1.650 -49.292 1.00 1.00 S ATOM 0 HA CYS A 36 -7.773 4.430 -48.988 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -5.774 2.991 -48.563 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.618 2.291 -47.196 1.00 1.00 H new ATOM 0 HG CYS A 36 -7.506 0.421 -48.897 1.00 1.00 H new ATOM 571 N TRP A 37 -9.955 4.195 -47.876 1.00 1.00 N ATOM 572 CA TRP A 37 -11.269 4.036 -47.274 1.00 1.00 C ATOM 573 C TRP A 37 -11.799 2.653 -47.654 1.00 1.00 C ATOM 574 O TRP A 37 -12.985 2.372 -47.492 1.00 1.00 O ATOM 575 CB TRP A 37 -12.205 5.172 -47.694 1.00 1.00 C ATOM 576 CG TRP A 37 -12.943 5.832 -46.528 1.00 1.00 C ATOM 577 CD1 TRP A 37 -12.496 6.790 -45.704 1.00 1.00 C ATOM 578 CD2 TRP A 37 -14.287 5.543 -46.087 1.00 1.00 C ATOM 579 NE1 TRP A 37 -13.449 7.138 -44.769 1.00 1.00 N ATOM 580 CE2 TRP A 37 -14.573 6.355 -45.009 1.00 1.00 C ATOM 581 CE3 TRP A 37 -15.230 4.625 -46.583 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -15.800 6.332 -44.336 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -16.451 4.614 -45.899 1.00 1.00 C ATOM 584 CH2 TRP A 37 -16.754 5.425 -44.812 1.00 1.00 C ATOM 0 H TRP A 37 -9.962 4.586 -48.818 1.00 1.00 H new ATOM 0 HA TRP A 37 -11.206 4.097 -46.188 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -11.626 5.931 -48.220 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -12.938 4.783 -48.401 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -11.513 7.234 -45.764 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -13.348 7.840 -44.036 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -15.028 3.980 -47.425 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -16.000 6.979 -43.495 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -17.211 3.927 -46.240 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -17.721 5.356 -44.337 1.00 1.00 H new ATOM 595 N LYS A 38 -10.894 1.824 -48.154 1.00 1.00 N ATOM 596 CA LYS A 38 -11.255 0.476 -48.559 1.00 1.00 C ATOM 597 C LYS A 38 -10.769 -0.517 -47.502 1.00 1.00 C ATOM 598 O LYS A 38 -11.498 -1.433 -47.124 1.00 1.00 O ATOM 599 CB LYS A 38 -10.733 0.181 -49.966 1.00 1.00 C ATOM 600 CG LYS A 38 -11.511 -0.969 -50.610 1.00 1.00 C ATOM 601 CD LYS A 38 -10.710 -1.601 -51.751 1.00 1.00 C ATOM 602 CE LYS A 38 -10.782 -0.740 -53.013 1.00 1.00 C ATOM 603 NZ LYS A 38 -9.547 -0.891 -53.814 1.00 1.00 N ATOM 0 H LYS A 38 -9.911 2.060 -48.288 1.00 1.00 H new ATOM 0 HA LYS A 38 -12.339 0.374 -48.618 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -10.819 1.074 -50.584 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -9.674 -0.073 -49.919 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -11.739 -1.725 -49.858 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -12.464 -0.600 -50.990 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -9.670 -1.721 -51.447 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -11.097 -2.597 -51.964 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -11.647 -1.030 -53.609 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -10.920 0.306 -52.739 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -9.743 -0.642 -54.804 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -8.810 -0.261 -53.438 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -9.219 -1.877 -53.764 1.00 1.00 H new ATOM 616 N CYS A 39 -9.540 -0.302 -47.055 1.00 1.00 N ATOM 617 CA CYS A 39 -8.948 -1.167 -46.049 1.00 1.00 C ATOM 618 C CYS A 39 -8.882 -0.395 -44.730 1.00 1.00 C ATOM 619 O CYS A 39 -8.868 -0.994 -43.656 1.00 1.00 O ATOM 620 CB CYS A 39 -7.573 -1.678 -46.481 1.00 1.00 C ATOM 621 SG CYS A 39 -6.521 -0.276 -47.006 1.00 1.00 S ATOM 0 H CYS A 39 -8.938 0.459 -47.371 1.00 1.00 H new ATOM 0 HA CYS A 39 -9.568 -2.054 -45.918 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -7.099 -2.211 -45.657 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -7.681 -2.389 -47.300 1.00 1.00 H new ATOM 0 HG CYS A 39 -5.269 -0.602 -46.880 1.00 1.00 H new ATOM 626 N GLY A 40 -8.842 0.924 -44.855 1.00 1.00 N ATOM 627 CA GLY A 40 -8.778 1.784 -43.686 1.00 1.00 C ATOM 628 C GLY A 40 -7.328 2.127 -43.337 1.00 1.00 C ATOM 629 O GLY A 40 -7.055 2.676 -42.271 1.00 1.00 O ATOM 0 H GLY A 40 -8.853 1.417 -45.748 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -9.337 2.701 -43.873 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -9.252 1.288 -42.839 1.00 1.00 H new ATOM 633 N LYS A 41 -6.436 1.788 -44.256 1.00 1.00 N ATOM 634 CA LYS A 41 -5.021 2.053 -44.059 1.00 1.00 C ATOM 635 C LYS A 41 -4.732 3.522 -44.374 1.00 1.00 C ATOM 636 O LYS A 41 -4.908 3.963 -45.509 1.00 1.00 O ATOM 637 CB LYS A 41 -4.174 1.072 -44.872 1.00 1.00 C ATOM 638 CG LYS A 41 -4.182 -0.319 -44.235 1.00 1.00 C ATOM 639 CD LYS A 41 -3.007 -0.487 -43.269 1.00 1.00 C ATOM 640 CE LYS A 41 -1.680 -0.548 -44.028 1.00 1.00 C ATOM 641 NZ LYS A 41 -0.617 -1.115 -43.167 1.00 1.00 N ATOM 0 H LYS A 41 -6.666 1.332 -45.139 1.00 1.00 H new ATOM 0 HA LYS A 41 -4.745 1.890 -43.017 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -4.558 1.012 -45.890 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -3.150 1.439 -44.939 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -5.120 -0.473 -43.702 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -4.129 -1.080 -45.014 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -2.989 0.344 -42.564 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -3.139 -1.398 -42.685 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -1.794 -1.158 -44.924 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -1.396 0.452 -44.357 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 0.277 -1.150 -43.697 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -0.497 -0.517 -42.324 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -0.883 -2.077 -42.874 1.00 1.00 H new ATOM 654 N GLU A 42 -4.294 4.239 -43.350 1.00 1.00 N ATOM 655 CA GLU A 42 -3.980 5.649 -43.504 1.00 1.00 C ATOM 656 C GLU A 42 -2.576 5.820 -44.088 1.00 1.00 C ATOM 657 O GLU A 42 -1.691 6.372 -43.436 1.00 1.00 O ATOM 658 CB GLU A 42 -4.112 6.389 -42.171 1.00 1.00 C ATOM 659 CG GLU A 42 -2.999 5.982 -41.204 1.00 1.00 C ATOM 660 CD GLU A 42 -3.522 5.897 -39.769 1.00 1.00 C ATOM 661 OE1 GLU A 42 -2.792 6.226 -38.823 1.00 1.00 O ATOM 662 OE2 GLU A 42 -4.734 5.471 -39.655 1.00 1.00 O ATOM 0 H GLU A 42 -4.149 3.870 -42.410 1.00 1.00 H new ATOM 0 HA GLU A 42 -4.697 6.087 -44.198 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -4.073 7.465 -42.343 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -5.083 6.172 -41.725 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -2.588 5.018 -41.503 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -2.185 6.705 -41.256 1.00 1.00 H new ATOM 670 N GLY A 43 -2.416 5.335 -45.311 1.00 1.00 N ATOM 671 CA GLY A 43 -1.135 5.427 -45.990 1.00 1.00 C ATOM 672 C GLY A 43 -1.291 5.172 -47.491 1.00 1.00 C ATOM 673 O GLY A 43 -1.158 6.092 -48.297 1.00 1.00 O ATOM 0 H GLY A 43 -3.152 4.877 -45.849 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -0.704 6.415 -45.828 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -0.441 4.702 -45.564 1.00 1.00 H new ATOM 677 N HIS A 44 -1.570 3.920 -47.820 1.00 1.00 N ATOM 678 CA HIS A 44 -1.745 3.533 -49.210 1.00 1.00 C ATOM 679 C HIS A 44 -3.164 3.880 -49.664 1.00 1.00 C ATOM 680 O HIS A 44 -3.905 4.547 -48.943 1.00 1.00 O ATOM 681 CB HIS A 44 -1.404 2.054 -49.409 1.00 1.00 C ATOM 682 CG HIS A 44 -2.518 1.110 -49.026 1.00 1.00 C ATOM 683 ND1 HIS A 44 -3.672 0.783 -49.674 1.00 1.00 N flip ATOM 684 CD2 HIS A 44 -2.512 0.382 -47.848 1.00 1.00 C flip ATOM 685 CE1 HIS A 44 -4.335 -0.098 -48.935 1.00 1.00 C flip ATOM 686 NE2 HIS A 44 -3.617 -0.347 -47.802 1.00 1.00 N flip ATOM 0 H HIS A 44 -1.679 3.160 -47.148 1.00 1.00 H new ATOM 0 HA HIS A 44 -1.052 4.094 -49.838 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -1.145 1.889 -50.455 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -0.519 1.813 -48.820 1.00 1.00 H new ATOM 0 HD1 HIS A 44 -3.975 1.153 -50.575 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -1.738 0.405 -47.095 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -5.285 -0.544 -49.189 1.00 1.00 H new ATOM 694 N GLN A 45 -3.500 3.413 -50.857 1.00 1.00 N ATOM 695 CA GLN A 45 -4.817 3.666 -51.417 1.00 1.00 C ATOM 696 C GLN A 45 -5.094 2.709 -52.578 1.00 1.00 C ATOM 697 O GLN A 45 -4.296 1.813 -52.853 1.00 1.00 O ATOM 698 CB GLN A 45 -4.953 5.123 -51.863 1.00 1.00 C ATOM 699 CG GLN A 45 -5.436 6.006 -50.711 1.00 1.00 C ATOM 700 CD GLN A 45 -6.140 7.259 -51.239 1.00 1.00 C ATOM 701 OE1 GLN A 45 -5.797 7.805 -52.274 1.00 1.00 O ATOM 702 NE2 GLN A 45 -7.140 7.681 -50.471 1.00 1.00 N ATOM 0 H GLN A 45 -2.883 2.860 -51.452 1.00 1.00 H new ATOM 0 HA GLN A 45 -5.560 3.488 -50.640 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -3.992 5.487 -52.227 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -5.654 5.188 -52.695 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -6.119 5.441 -50.076 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -4.589 6.295 -50.089 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -7.375 7.176 -49.616 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -7.672 8.509 -50.737 1.00 1.00 H new ATOM 711 N MET A 46 -6.226 2.930 -53.229 1.00 1.00 N ATOM 712 CA MET A 46 -6.618 2.099 -54.354 1.00 1.00 C ATOM 713 C MET A 46 -5.479 1.977 -55.368 1.00 1.00 C ATOM 714 O MET A 46 -5.234 0.898 -55.906 1.00 1.00 O ATOM 715 CB MET A 46 -7.845 2.706 -55.035 1.00 1.00 C ATOM 716 CG MET A 46 -7.584 4.157 -55.444 1.00 1.00 C ATOM 717 SD MET A 46 -7.034 4.224 -57.141 1.00 1.00 S ATOM 718 CE MET A 46 -7.791 5.758 -57.652 1.00 1.00 C ATOM 0 H MET A 46 -6.885 3.674 -52.998 1.00 1.00 H new ATOM 0 HA MET A 46 -6.855 1.103 -53.980 1.00 1.00 H new ATOM 0 HB2 MET A 46 -8.105 2.118 -55.915 1.00 1.00 H new ATOM 0 HB3 MET A 46 -8.699 2.663 -54.359 1.00 1.00 H new ATOM 0 HG2 MET A 46 -8.493 4.746 -55.324 1.00 1.00 H new ATOM 0 HG3 MET A 46 -6.830 4.597 -54.791 1.00 1.00 H new ATOM 0 HE1 MET A 46 -7.547 5.954 -58.696 1.00 1.00 H new ATOM 0 HE2 MET A 46 -8.873 5.685 -57.540 1.00 1.00 H new ATOM 0 HE3 MET A 46 -7.416 6.573 -57.033 1.00 1.00 H new ATOM 728 N LYS A 47 -4.812 3.099 -55.600 1.00 1.00 N ATOM 729 CA LYS A 47 -3.705 3.131 -56.540 1.00 1.00 C ATOM 730 C LYS A 47 -2.870 1.859 -56.382 1.00 1.00 C ATOM 731 O LYS A 47 -2.266 1.385 -57.343 1.00 1.00 O ATOM 732 CB LYS A 47 -2.898 4.420 -56.373 1.00 1.00 C ATOM 733 CG LYS A 47 -2.213 4.812 -57.684 1.00 1.00 C ATOM 734 CD LYS A 47 -3.177 5.563 -58.604 1.00 1.00 C ATOM 735 CE LYS A 47 -2.672 6.979 -58.889 1.00 1.00 C ATOM 736 NZ LYS A 47 -1.842 6.997 -60.114 1.00 1.00 N ATOM 0 H LYS A 47 -5.018 3.992 -55.153 1.00 1.00 H new ATOM 0 HA LYS A 47 -4.076 3.144 -57.565 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -3.556 5.226 -56.047 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -2.149 4.286 -55.593 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -1.346 5.437 -57.472 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -1.846 3.918 -58.188 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -3.290 5.018 -59.541 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -4.163 5.611 -58.142 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -3.518 7.656 -59.006 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -2.089 7.341 -58.042 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -1.508 7.965 -60.293 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -1.025 6.366 -59.989 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -2.410 6.672 -60.923 1.00 1.00 H new ATOM 749 N ASP A 48 -2.863 1.341 -55.162 1.00 1.00 N ATOM 750 CA ASP A 48 -2.112 0.133 -54.867 1.00 1.00 C ATOM 751 C ASP A 48 -2.722 -0.554 -53.643 1.00 1.00 C ATOM 752 O ASP A 48 -1.999 -1.054 -52.783 1.00 1.00 O ATOM 753 CB ASP A 48 -0.651 0.456 -54.548 1.00 1.00 C ATOM 754 CG ASP A 48 0.284 -0.754 -54.503 1.00 1.00 C ATOM 755 OD1 ASP A 48 0.489 -1.362 -53.442 1.00 1.00 O ATOM 756 OD2 ASP A 48 0.820 -1.071 -55.632 1.00 1.00 O ATOM 0 H ASP A 48 -3.365 1.736 -54.367 1.00 1.00 H new ATOM 0 HA ASP A 48 -2.155 -0.513 -55.744 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -0.278 1.157 -55.295 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -0.609 0.965 -53.585 1.00 1.00 H new ATOM 762 N CYS A 49 -4.047 -0.557 -53.604 1.00 1.00 N ATOM 763 CA CYS A 49 -4.762 -1.175 -52.501 1.00 1.00 C ATOM 764 C CYS A 49 -4.707 -2.693 -52.683 1.00 1.00 C ATOM 765 O CYS A 49 -5.429 -3.249 -53.509 1.00 1.00 O ATOM 766 CB CYS A 49 -6.200 -0.663 -52.402 1.00 1.00 C ATOM 767 SG CYS A 49 -7.099 -1.573 -51.093 1.00 1.00 S ATOM 0 H CYS A 49 -4.644 -0.141 -54.319 1.00 1.00 H new ATOM 0 HA CYS A 49 -4.285 -0.906 -51.559 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -6.200 0.404 -52.180 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -6.707 -0.790 -53.359 1.00 1.00 H new ATOM 0 HG CYS A 49 -6.966 -2.852 -51.284 1.00 1.00 H new