USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=14 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 70:sc= 0.771 USER MOD Set 1.2: A 39 CYS SG : rot -51:sc= -5.06! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -8.42! C(o=-13!,f=-22!) USER MOD Set 1.4: A 49 CYS SG : rot 91:sc= -0.355 USER MOD Set 2.1: A 15 CYS SG : rot 159:sc= -1.14! USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= 0.827 F(o=-3.5,f=-2.8) USER MOD Set 2.3: A 18 CYS SG : rot -55:sc= -0.0767 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -2.04 K(o=-2.8,f=-10!) USER MOD Set 2.5: A 28 CYS SG : rot -152:sc= -0.343 USER MOD Single : A 14 LYS NZ :NH3+ 142:sc= 0 (180deg=-0.531) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0141) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= -0.0117 (180deg=-0.263) USER MOD Single : A 27 ASN : amide:sc= -0.0109 X(o=-0.011,f=-0.013) USER MOD Single : A 38 LYS NZ :NH3+ -125:sc= -0.0105 (180deg=-0.54) 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) USER MOD Single : A 46 MET CE :methyl -154:sc= -0.402 (180deg=-1.25) USER MOD Single : A 47 LYS NZ :NH3+ 163:sc= -0.3 (180deg=-0.757) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 1.436 -8.561 3.562 1.00 1.00 N ATOM 210 CA VAL A 13 1.382 -9.337 4.790 1.00 1.00 C ATOM 211 C VAL A 13 1.693 -8.425 5.978 1.00 1.00 C ATOM 212 O VAL A 13 2.363 -7.405 5.824 1.00 1.00 O ATOM 213 CB VAL A 13 2.327 -10.536 4.693 1.00 1.00 C ATOM 214 CG1 VAL A 13 1.819 -11.554 3.670 1.00 1.00 C ATOM 215 CG2 VAL A 13 3.751 -10.087 4.358 1.00 1.00 C ATOM 0 HA VAL A 13 0.381 -9.741 4.943 1.00 1.00 H new ATOM 0 HB VAL A 13 2.350 -11.023 5.668 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.509 -12.396 3.621 1.00 1.00 H new ATOM 0 HG12 VAL A 13 0.833 -11.910 3.969 1.00 1.00 H new ATOM 0 HG13 VAL A 13 1.752 -11.082 2.690 1.00 1.00 H new ATOM 0 HG21 VAL A 13 4.402 -10.959 4.295 1.00 1.00 H new ATOM 0 HG22 VAL A 13 3.752 -9.564 3.402 1.00 1.00 H new ATOM 0 HG23 VAL A 13 4.115 -9.418 5.138 1.00 1.00 H new ATOM 225 N LYS A 14 1.191 -8.826 7.137 1.00 1.00 N ATOM 226 CA LYS A 14 1.407 -8.058 8.352 1.00 1.00 C ATOM 227 C LYS A 14 1.953 -8.980 9.443 1.00 1.00 C ATOM 228 O LYS A 14 1.378 -10.033 9.716 1.00 1.00 O ATOM 229 CB LYS A 14 0.128 -7.320 8.753 1.00 1.00 C ATOM 230 CG LYS A 14 -0.764 -8.204 9.626 1.00 1.00 C ATOM 231 CD LYS A 14 -2.231 -7.787 9.510 1.00 1.00 C ATOM 232 CE LYS A 14 -2.569 -6.685 10.516 1.00 1.00 C ATOM 233 NZ LYS A 14 -2.164 -5.362 9.992 1.00 1.00 N ATOM 0 H LYS A 14 0.635 -9.672 7.260 1.00 1.00 H new ATOM 0 HA LYS A 14 2.156 -7.284 8.185 1.00 1.00 H new ATOM 0 HB2 LYS A 14 0.384 -6.409 9.294 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -0.417 -7.018 7.859 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -0.654 -9.246 9.327 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -0.444 -8.136 10.666 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -2.434 -7.436 8.498 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -2.873 -8.651 9.682 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -3.639 -6.689 10.722 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -2.062 -6.879 11.461 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -2.874 -4.651 10.260 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -1.241 -5.098 10.392 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -2.092 -5.406 8.955 1.00 1.00 H new ATOM 246 N CYS A 15 3.057 -8.552 10.038 1.00 1.00 N ATOM 247 CA CYS A 15 3.687 -9.326 11.094 1.00 1.00 C ATOM 248 C CYS A 15 3.008 -8.973 12.419 1.00 1.00 C ATOM 249 O CYS A 15 3.161 -7.860 12.922 1.00 1.00 O ATOM 250 CB CYS A 15 5.197 -9.089 11.145 1.00 1.00 C ATOM 251 SG CYS A 15 5.946 -10.106 12.470 1.00 1.00 S ATOM 0 H CYS A 15 3.531 -7.679 9.809 1.00 1.00 H new ATOM 0 HA CYS A 15 3.560 -10.390 10.894 1.00 1.00 H new ATOM 0 HB2 CYS A 15 5.646 -9.341 10.184 1.00 1.00 H new ATOM 0 HB3 CYS A 15 5.402 -8.034 11.325 1.00 1.00 H new ATOM 0 HG CYS A 15 7.218 -10.249 12.241 1.00 1.00 H new ATOM 256 N PHE A 16 2.274 -9.941 12.948 1.00 1.00 N ATOM 257 CA PHE A 16 1.572 -9.745 14.205 1.00 1.00 C ATOM 258 C PHE A 16 2.486 -10.042 15.395 1.00 1.00 C ATOM 259 O PHE A 16 2.021 -10.139 16.530 1.00 1.00 O ATOM 260 CB PHE A 16 0.399 -10.729 14.219 1.00 1.00 C ATOM 261 CG PHE A 16 -0.932 -10.103 14.640 1.00 1.00 C ATOM 262 CD1 PHE A 16 -1.497 -9.129 13.876 1.00 1.00 C ATOM 263 CD2 PHE A 16 -1.551 -10.520 15.777 1.00 1.00 C ATOM 264 CE1 PHE A 16 -2.733 -8.549 14.266 1.00 1.00 C ATOM 265 CE2 PHE A 16 -2.787 -9.940 16.166 1.00 1.00 C ATOM 266 CZ PHE A 16 -3.352 -8.966 15.403 1.00 1.00 C ATOM 0 H PHE A 16 2.150 -10.863 12.529 1.00 1.00 H new ATOM 0 HA PHE A 16 1.237 -8.711 14.288 1.00 1.00 H new ATOM 0 HB2 PHE A 16 0.288 -11.160 13.224 1.00 1.00 H new ATOM 0 HB3 PHE A 16 0.634 -11.549 14.897 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -1.006 -8.797 12.973 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -1.102 -11.292 16.384 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -3.182 -7.776 13.659 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -3.279 -10.272 17.068 1.00 1.00 H new ATOM 0 HZ PHE A 16 -4.292 -8.524 15.700 1.00 1.00 H new ATOM 276 N ASN A 17 3.769 -10.179 15.095 1.00 1.00 N ATOM 277 CA ASN A 17 4.752 -10.463 16.126 1.00 1.00 C ATOM 278 C ASN A 17 5.469 -9.167 16.513 1.00 1.00 C ATOM 279 O ASN A 17 5.652 -8.884 17.695 1.00 1.00 O ATOM 280 CB ASN A 17 5.805 -11.454 15.626 1.00 1.00 C ATOM 281 CG ASN A 17 6.539 -12.112 16.796 1.00 1.00 C ATOM 282 OD1 ASN A 17 7.798 -11.708 16.941 1.00 1.00 O flip ATOM 283 ND2 ASN A 17 5.998 -12.932 17.520 1.00 1.00 N flip ATOM 0 H ASN A 17 4.150 -10.099 14.152 1.00 1.00 H new ATOM 0 HA ASN A 17 4.229 -10.893 16.980 1.00 1.00 H new ATOM 0 HB2 ASN A 17 5.327 -12.220 15.015 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.521 -10.937 14.987 1.00 1.00 H new ATOM 0 HD21 ASN A 17 5.028 -13.198 17.353 1.00 1.00 H new ATOM 0 HD22 ASN A 17 6.516 -13.351 18.292 1.00 1.00 H new ATOM 290 N CYS A 18 5.855 -8.415 15.492 1.00 1.00 N ATOM 291 CA CYS A 18 6.547 -7.157 15.710 1.00 1.00 C ATOM 292 C CYS A 18 5.580 -6.015 15.389 1.00 1.00 C ATOM 293 O CYS A 18 5.592 -4.981 16.055 1.00 1.00 O ATOM 294 CB CYS A 18 7.831 -7.067 14.883 1.00 1.00 C ATOM 295 SG CYS A 18 7.456 -7.340 13.113 1.00 1.00 S ATOM 0 H CYS A 18 5.701 -8.653 14.512 1.00 1.00 H new ATOM 0 HA CYS A 18 6.858 -7.086 16.752 1.00 1.00 H new ATOM 0 HB2 CYS A 18 8.293 -6.089 15.019 1.00 1.00 H new ATOM 0 HB3 CYS A 18 8.549 -7.810 15.230 1.00 1.00 H new ATOM 0 HG CYS A 18 6.831 -8.471 12.971 1.00 1.00 H new ATOM 300 N GLY A 19 4.767 -6.241 14.367 1.00 1.00 N ATOM 301 CA GLY A 19 3.796 -5.244 13.950 1.00 1.00 C ATOM 302 C GLY A 19 4.272 -4.507 12.696 1.00 1.00 C ATOM 303 O GLY A 19 3.867 -3.372 12.447 1.00 1.00 O ATOM 0 H GLY A 19 4.761 -7.099 13.816 1.00 1.00 H new ATOM 0 HA2 GLY A 19 2.838 -5.725 13.752 1.00 1.00 H new ATOM 0 HA3 GLY A 19 3.634 -4.529 14.757 1.00 1.00 H new ATOM 307 N LYS A 20 5.125 -5.181 11.940 1.00 1.00 N ATOM 308 CA LYS A 20 5.660 -4.605 10.718 1.00 1.00 C ATOM 309 C LYS A 20 5.175 -5.422 9.519 1.00 1.00 C ATOM 310 O LYS A 20 5.133 -6.649 9.575 1.00 1.00 O ATOM 311 CB LYS A 20 7.183 -4.484 10.805 1.00 1.00 C ATOM 312 CG LYS A 20 7.590 -3.291 11.672 1.00 1.00 C ATOM 313 CD LYS A 20 8.856 -2.625 11.128 1.00 1.00 C ATOM 314 CE LYS A 20 9.061 -1.244 11.755 1.00 1.00 C ATOM 315 NZ LYS A 20 9.347 -1.370 13.201 1.00 1.00 N ATOM 0 H LYS A 20 5.459 -6.121 12.150 1.00 1.00 H new ATOM 0 HA LYS A 20 5.290 -3.589 10.582 1.00 1.00 H new ATOM 0 HB2 LYS A 20 7.601 -5.400 11.222 1.00 1.00 H new ATOM 0 HB3 LYS A 20 7.600 -4.370 9.804 1.00 1.00 H new ATOM 0 HG2 LYS A 20 6.777 -2.565 11.703 1.00 1.00 H new ATOM 0 HG3 LYS A 20 7.760 -3.622 12.696 1.00 1.00 H new ATOM 0 HD2 LYS A 20 9.721 -3.255 11.336 1.00 1.00 H new ATOM 0 HD3 LYS A 20 8.784 -2.530 10.045 1.00 1.00 H new ATOM 0 HE2 LYS A 20 9.885 -0.731 11.258 1.00 1.00 H new ATOM 0 HE3 LYS A 20 8.170 -0.634 11.606 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 9.583 -0.435 13.591 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 8.509 -1.747 13.689 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 10.149 -2.017 13.341 1.00 1.00 H new ATOM 328 N GLU A 21 4.821 -4.707 8.461 1.00 1.00 N ATOM 329 CA GLU A 21 4.341 -5.350 7.249 1.00 1.00 C ATOM 330 C GLU A 21 5.519 -5.853 6.412 1.00 1.00 C ATOM 331 O GLU A 21 6.639 -5.362 6.552 1.00 1.00 O ATOM 332 CB GLU A 21 3.458 -4.400 6.438 1.00 1.00 C ATOM 333 CG GLU A 21 4.279 -3.244 5.863 1.00 1.00 C ATOM 334 CD GLU A 21 3.411 -1.999 5.667 1.00 1.00 C ATOM 335 OE1 GLU A 21 3.635 -0.978 6.333 1.00 1.00 O ATOM 336 OE2 GLU A 21 2.478 -2.118 4.785 1.00 1.00 O ATOM 0 H GLU A 21 4.857 -3.689 8.418 1.00 1.00 H new ATOM 0 HA GLU A 21 3.731 -6.207 7.533 1.00 1.00 H new ATOM 0 HB2 GLU A 21 2.977 -4.948 5.627 1.00 1.00 H new ATOM 0 HB3 GLU A 21 2.663 -4.006 7.072 1.00 1.00 H new ATOM 0 HG2 GLU A 21 5.107 -3.013 6.533 1.00 1.00 H new ATOM 0 HG3 GLU A 21 4.715 -3.542 4.909 1.00 1.00 H new ATOM 344 N GLY A 22 5.227 -6.825 5.562 1.00 1.00 N ATOM 345 CA GLY A 22 6.248 -7.400 4.702 1.00 1.00 C ATOM 346 C GLY A 22 6.618 -8.812 5.160 1.00 1.00 C ATOM 347 O GLY A 22 7.516 -9.436 4.596 1.00 1.00 O ATOM 0 H GLY A 22 4.298 -7.230 5.450 1.00 1.00 H new ATOM 0 HA2 GLY A 22 5.888 -7.430 3.674 1.00 1.00 H new ATOM 0 HA3 GLY A 22 7.135 -6.767 4.711 1.00 1.00 H new ATOM 351 N HIS A 23 5.907 -9.276 6.177 1.00 1.00 N ATOM 352 CA HIS A 23 6.149 -10.603 6.717 1.00 1.00 C ATOM 353 C HIS A 23 5.114 -10.914 7.799 1.00 1.00 C ATOM 354 O HIS A 23 4.478 -10.007 8.334 1.00 1.00 O ATOM 355 CB HIS A 23 7.589 -10.730 7.219 1.00 1.00 C ATOM 356 CG HIS A 23 7.840 -10.050 8.543 1.00 1.00 C ATOM 357 ND1 HIS A 23 7.985 -8.679 8.666 1.00 1.00 N ATOM 358 CD2 HIS A 23 7.969 -10.565 9.800 1.00 1.00 C ATOM 359 CE1 HIS A 23 8.193 -8.393 9.943 1.00 1.00 C ATOM 360 NE2 HIS A 23 8.183 -9.564 10.644 1.00 1.00 N ATOM 0 H HIS A 23 5.163 -8.756 6.642 1.00 1.00 H new ATOM 0 HA HIS A 23 6.033 -11.347 5.929 1.00 1.00 H new ATOM 0 HB2 HIS A 23 7.839 -11.787 7.312 1.00 1.00 H new ATOM 0 HB3 HIS A 23 8.262 -10.308 6.472 1.00 1.00 H new ATOM 0 HD1 HIS A 23 7.939 -8.003 7.903 1.00 1.00 H new ATOM 0 HD2 HIS A 23 7.907 -11.611 10.063 1.00 1.00 H new ATOM 0 HE1 HIS A 23 8.344 -7.407 10.356 1.00 1.00 H new ATOM 368 N ILE A 24 4.977 -12.199 8.090 1.00 1.00 N ATOM 369 CA ILE A 24 4.029 -12.641 9.099 1.00 1.00 C ATOM 370 C ILE A 24 4.777 -12.932 10.402 1.00 1.00 C ATOM 371 O ILE A 24 6.005 -13.008 10.413 1.00 1.00 O ATOM 372 CB ILE A 24 3.210 -13.825 8.583 1.00 1.00 C ATOM 373 CG1 ILE A 24 4.120 -14.988 8.181 1.00 1.00 C ATOM 374 CG2 ILE A 24 2.288 -13.397 7.439 1.00 1.00 C ATOM 375 CD1 ILE A 24 3.305 -16.256 7.917 1.00 1.00 C ATOM 0 H ILE A 24 5.507 -12.949 7.645 1.00 1.00 H new ATOM 0 HA ILE A 24 3.307 -11.853 9.314 1.00 1.00 H new ATOM 0 HB ILE A 24 2.574 -14.179 9.394 1.00 1.00 H new ATOM 0 HG12 ILE A 24 4.684 -14.721 7.287 1.00 1.00 H new ATOM 0 HG13 ILE A 24 4.846 -15.176 8.972 1.00 1.00 H new ATOM 0 HG21 ILE A 24 1.717 -14.258 7.090 1.00 1.00 H new ATOM 0 HG22 ILE A 24 1.603 -12.626 7.793 1.00 1.00 H new ATOM 0 HG23 ILE A 24 2.886 -13.002 6.618 1.00 1.00 H new ATOM 0 HD11 ILE A 24 3.976 -17.067 7.633 1.00 1.00 H new ATOM 0 HD12 ILE A 24 2.761 -16.534 8.820 1.00 1.00 H new ATOM 0 HD13 ILE A 24 2.597 -16.072 7.109 1.00 1.00 H new ATOM 387 N ALA A 25 4.006 -13.087 11.468 1.00 1.00 N ATOM 388 CA ALA A 25 4.580 -13.369 12.772 1.00 1.00 C ATOM 389 C ALA A 25 5.372 -14.676 12.705 1.00 1.00 C ATOM 390 O ALA A 25 6.463 -14.774 13.264 1.00 1.00 O ATOM 391 CB ALA A 25 3.467 -13.414 13.821 1.00 1.00 C ATOM 0 H ALA A 25 2.988 -13.023 11.455 1.00 1.00 H new ATOM 0 HA ALA A 25 5.272 -12.580 13.065 1.00 1.00 H new ATOM 0 HB1 ALA A 25 3.898 -13.626 14.800 1.00 1.00 H new ATOM 0 HB2 ALA A 25 2.955 -12.452 13.850 1.00 1.00 H new ATOM 0 HB3 ALA A 25 2.754 -14.196 13.562 1.00 1.00 H new ATOM 397 N LYS A 26 4.791 -15.648 12.017 1.00 1.00 N ATOM 398 CA LYS A 26 5.429 -16.945 11.869 1.00 1.00 C ATOM 399 C LYS A 26 6.749 -16.777 11.115 1.00 1.00 C ATOM 400 O LYS A 26 7.613 -17.651 11.165 1.00 1.00 O ATOM 401 CB LYS A 26 4.470 -17.942 11.216 1.00 1.00 C ATOM 402 CG LYS A 26 5.074 -19.348 11.193 1.00 1.00 C ATOM 403 CD LYS A 26 4.978 -19.963 9.795 1.00 1.00 C ATOM 404 CE LYS A 26 5.670 -21.327 9.747 1.00 1.00 C ATOM 405 NZ LYS A 26 7.132 -21.173 9.922 1.00 1.00 N ATOM 0 H LYS A 26 3.885 -15.563 11.556 1.00 1.00 H new ATOM 0 HA LYS A 26 5.671 -17.364 12.846 1.00 1.00 H new ATOM 0 HB2 LYS A 26 3.527 -17.956 11.762 1.00 1.00 H new ATOM 0 HB3 LYS A 26 4.244 -17.622 10.199 1.00 1.00 H new ATOM 0 HG2 LYS A 26 6.118 -19.304 11.504 1.00 1.00 H new ATOM 0 HG3 LYS A 26 4.554 -19.983 11.910 1.00 1.00 H new ATOM 0 HD2 LYS A 26 3.931 -20.072 9.513 1.00 1.00 H new ATOM 0 HD3 LYS A 26 5.436 -19.293 9.067 1.00 1.00 H new ATOM 0 HE2 LYS A 26 5.270 -21.972 10.529 1.00 1.00 H new ATOM 0 HE3 LYS A 26 5.461 -21.814 8.795 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 7.611 -22.046 9.622 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 7.469 -20.377 9.344 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 7.344 -20.988 10.923 1.00 1.00 H new ATOM 418 N ASN A 27 6.865 -15.646 10.433 1.00 1.00 N ATOM 419 CA ASN A 27 8.065 -15.352 9.669 1.00 1.00 C ATOM 420 C ASN A 27 8.818 -14.199 10.335 1.00 1.00 C ATOM 421 O ASN A 27 9.605 -13.511 9.688 1.00 1.00 O ATOM 422 CB ASN A 27 7.719 -14.928 8.241 1.00 1.00 C ATOM 423 CG ASN A 27 8.304 -15.906 7.221 1.00 1.00 C ATOM 424 OD1 ASN A 27 8.065 -17.102 7.261 1.00 1.00 O ATOM 425 ND2 ASN A 27 9.083 -15.334 6.307 1.00 1.00 N ATOM 0 H ASN A 27 6.147 -14.923 10.394 1.00 1.00 H new ATOM 0 HA ASN A 27 8.675 -16.255 9.639 1.00 1.00 H new ATOM 0 HB2 ASN A 27 6.636 -14.880 8.124 1.00 1.00 H new ATOM 0 HB3 ASN A 27 8.105 -13.926 8.052 1.00 1.00 H new ATOM 0 HD21 ASN A 27 9.522 -15.903 5.583 1.00 1.00 H new ATOM 0 HD22 ASN A 27 9.242 -14.327 6.330 1.00 1.00 H new ATOM 432 N CYS A 28 8.551 -14.024 11.621 1.00 1.00 N ATOM 433 CA CYS A 28 9.193 -12.966 12.382 1.00 1.00 C ATOM 434 C CYS A 28 10.549 -13.482 12.871 1.00 1.00 C ATOM 435 O CYS A 28 10.609 -14.388 13.700 1.00 1.00 O ATOM 436 CB CYS A 28 8.314 -12.487 13.539 1.00 1.00 C ATOM 437 SG CYS A 28 9.024 -10.971 14.278 1.00 1.00 S ATOM 0 H CYS A 28 7.898 -14.598 12.155 1.00 1.00 H new ATOM 0 HA CYS A 28 9.344 -12.096 11.743 1.00 1.00 H new ATOM 0 HB2 CYS A 28 7.304 -12.288 13.181 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.236 -13.268 14.295 1.00 1.00 H new ATOM 0 HG CYS A 28 8.678 -10.895 15.529 1.00 1.00 H new ATOM 561 N CYS A 36 6.372 -12.311 26.825 1.00 1.00 N ATOM 562 CA CYS A 36 5.585 -11.345 27.573 1.00 1.00 C ATOM 563 C CYS A 36 5.759 -11.635 29.065 1.00 1.00 C ATOM 564 O CYS A 36 5.340 -12.686 29.549 1.00 1.00 O ATOM 565 CB CYS A 36 4.113 -11.369 27.155 1.00 1.00 C ATOM 566 SG CYS A 36 3.231 -9.943 27.886 1.00 1.00 S ATOM 0 HA CYS A 36 5.940 -10.338 27.356 1.00 1.00 H new ATOM 0 HB2 CYS A 36 4.035 -11.337 26.068 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.649 -12.300 27.481 1.00 1.00 H new ATOM 0 HG CYS A 36 3.631 -8.846 27.315 1.00 1.00 H new ATOM 571 N TRP A 37 6.378 -10.686 29.751 1.00 1.00 N ATOM 572 CA TRP A 37 6.612 -10.827 31.178 1.00 1.00 C ATOM 573 C TRP A 37 5.420 -10.215 31.916 1.00 1.00 C ATOM 574 O TRP A 37 5.488 -9.974 33.121 1.00 1.00 O ATOM 575 CB TRP A 37 7.949 -10.200 31.579 1.00 1.00 C ATOM 576 CG TRP A 37 8.812 -11.092 32.474 1.00 1.00 C ATOM 577 CD1 TRP A 37 9.327 -10.802 33.676 1.00 1.00 C ATOM 578 CD2 TRP A 37 9.241 -12.440 32.187 1.00 1.00 C ATOM 579 NE1 TRP A 37 10.054 -11.859 34.184 1.00 1.00 N ATOM 580 CE2 TRP A 37 10.000 -12.887 33.249 1.00 1.00 C ATOM 581 CE3 TRP A 37 8.996 -13.254 31.067 1.00 1.00 C ATOM 582 CZ2 TRP A 37 10.576 -14.162 33.297 1.00 1.00 C ATOM 583 CZ3 TRP A 37 9.579 -14.525 31.130 1.00 1.00 C ATOM 584 CH2 TRP A 37 10.345 -14.991 32.192 1.00 1.00 C ATOM 0 H TRP A 37 6.725 -9.817 29.345 1.00 1.00 H new ATOM 0 HA TRP A 37 6.689 -11.879 31.454 1.00 1.00 H new ATOM 0 HB2 TRP A 37 8.510 -9.957 30.676 1.00 1.00 H new ATOM 0 HB3 TRP A 37 7.757 -9.260 32.097 1.00 1.00 H new ATOM 0 HD1 TRP A 37 9.190 -9.859 34.184 1.00 1.00 H new ATOM 0 HE1 TRP A 37 10.541 -11.882 35.080 1.00 1.00 H new ATOM 0 HE3 TRP A 37 8.405 -12.925 30.225 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 11.166 -14.489 34.140 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 9.423 -15.191 30.294 1.00 1.00 H new ATOM 0 HH2 TRP A 37 10.760 -15.988 32.165 1.00 1.00 H new ATOM 595 N LYS A 38 4.356 -9.981 31.163 1.00 1.00 N ATOM 596 CA LYS A 38 3.150 -9.401 31.731 1.00 1.00 C ATOM 597 C LYS A 38 2.097 -10.497 31.908 1.00 1.00 C ATOM 598 O LYS A 38 1.432 -10.562 32.941 1.00 1.00 O ATOM 599 CB LYS A 38 2.672 -8.221 30.883 1.00 1.00 C ATOM 600 CG LYS A 38 1.693 -7.344 31.666 1.00 1.00 C ATOM 601 CD LYS A 38 1.436 -6.023 30.937 1.00 1.00 C ATOM 602 CE LYS A 38 2.409 -4.940 31.405 1.00 1.00 C ATOM 603 NZ LYS A 38 3.570 -4.856 30.492 1.00 1.00 N ATOM 0 H LYS A 38 4.303 -10.182 30.164 1.00 1.00 H new ATOM 0 HA LYS A 38 3.354 -8.991 32.720 1.00 1.00 H new ATOM 0 HB2 LYS A 38 3.528 -7.625 30.568 1.00 1.00 H new ATOM 0 HB3 LYS A 38 2.191 -8.591 29.978 1.00 1.00 H new ATOM 0 HG2 LYS A 38 0.752 -7.877 31.803 1.00 1.00 H new ATOM 0 HG3 LYS A 38 2.094 -7.143 32.660 1.00 1.00 H new ATOM 0 HD2 LYS A 38 1.540 -6.171 29.862 1.00 1.00 H new ATOM 0 HD3 LYS A 38 0.411 -5.698 31.116 1.00 1.00 H new ATOM 0 HE2 LYS A 38 1.899 -3.977 31.444 1.00 1.00 H new ATOM 0 HE3 LYS A 38 2.750 -5.161 32.416 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 4.449 -4.966 31.037 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 3.507 -5.612 29.780 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 3.571 -3.931 30.016 1.00 1.00 H new ATOM 616 N CYS A 39 1.979 -11.330 30.885 1.00 1.00 N ATOM 617 CA CYS A 39 1.018 -12.420 30.915 1.00 1.00 C ATOM 618 C CYS A 39 1.786 -13.733 31.074 1.00 1.00 C ATOM 619 O CYS A 39 1.254 -14.708 31.604 1.00 1.00 O ATOM 620 CB CYS A 39 0.129 -12.425 29.669 1.00 1.00 C ATOM 621 SG CYS A 39 1.165 -12.370 28.162 1.00 1.00 S ATOM 0 H CYS A 39 2.533 -11.273 30.030 1.00 1.00 H new ATOM 0 HA CYS A 39 0.343 -12.290 31.761 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -0.494 -13.320 29.660 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -0.544 -11.568 29.689 1.00 1.00 H new ATOM 0 HG CYS A 39 2.015 -11.391 28.255 1.00 1.00 H new ATOM 626 N GLY A 40 3.025 -13.718 30.604 1.00 1.00 N ATOM 627 CA GLY A 40 3.871 -14.896 30.687 1.00 1.00 C ATOM 628 C GLY A 40 3.804 -15.712 29.394 1.00 1.00 C ATOM 629 O GLY A 40 4.180 -16.883 29.375 1.00 1.00 O ATOM 0 H GLY A 40 3.463 -12.908 30.164 1.00 1.00 H new ATOM 0 HA2 GLY A 40 4.901 -14.595 30.879 1.00 1.00 H new ATOM 0 HA3 GLY A 40 3.558 -15.514 31.528 1.00 1.00 H new ATOM 633 N LYS A 41 3.322 -15.061 28.346 1.00 1.00 N ATOM 634 CA LYS A 41 3.201 -15.711 27.052 1.00 1.00 C ATOM 635 C LYS A 41 4.470 -15.456 26.236 1.00 1.00 C ATOM 636 O LYS A 41 4.738 -14.324 25.836 1.00 1.00 O ATOM 637 CB LYS A 41 1.917 -15.267 26.347 1.00 1.00 C ATOM 638 CG LYS A 41 1.148 -16.471 25.799 1.00 1.00 C ATOM 639 CD LYS A 41 -0.089 -16.765 26.651 1.00 1.00 C ATOM 640 CE LYS A 41 -1.288 -15.940 26.181 1.00 1.00 C ATOM 641 NZ LYS A 41 -2.371 -16.827 25.699 1.00 1.00 N ATOM 0 H LYS A 41 3.011 -14.090 28.366 1.00 1.00 H new ATOM 0 HA LYS A 41 3.113 -16.790 27.175 1.00 1.00 H new ATOM 0 HB2 LYS A 41 1.287 -14.715 27.045 1.00 1.00 H new ATOM 0 HB3 LYS A 41 2.162 -14.586 25.532 1.00 1.00 H new ATOM 0 HG2 LYS A 41 0.847 -16.277 24.769 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.798 -17.345 25.782 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -0.329 -17.827 26.595 1.00 1.00 H new ATOM 0 HD3 LYS A 41 0.124 -16.541 27.696 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -1.654 -15.321 27.000 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -0.981 -15.264 25.383 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -3.177 -16.251 25.384 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -2.023 -17.400 24.904 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -2.675 -17.455 26.471 1.00 1.00 H new ATOM 654 N GLU A 42 5.218 -16.527 26.014 1.00 1.00 N ATOM 655 CA GLU A 42 6.452 -16.433 25.254 1.00 1.00 C ATOM 656 C GLU A 42 6.147 -16.333 23.758 1.00 1.00 C ATOM 657 O GLU A 42 6.035 -17.350 23.074 1.00 1.00 O ATOM 658 CB GLU A 42 7.369 -17.622 25.549 1.00 1.00 C ATOM 659 CG GLU A 42 6.665 -18.946 25.245 1.00 1.00 C ATOM 660 CD GLU A 42 7.541 -19.845 24.370 1.00 1.00 C ATOM 661 OE1 GLU A 42 8.459 -20.504 24.881 1.00 1.00 O ATOM 662 OE2 GLU A 42 7.240 -19.845 23.116 1.00 1.00 O ATOM 0 H GLU A 42 4.993 -17.464 26.347 1.00 1.00 H new ATOM 0 HA GLU A 42 6.977 -15.528 25.559 1.00 1.00 H new ATOM 0 HB2 GLU A 42 8.277 -17.543 24.951 1.00 1.00 H new ATOM 0 HB3 GLU A 42 7.674 -17.600 26.595 1.00 1.00 H new ATOM 0 HG2 GLU A 42 6.429 -19.459 26.177 1.00 1.00 H new ATOM 0 HG3 GLU A 42 5.719 -18.751 24.740 1.00 1.00 H new ATOM 670 N GLY A 43 6.023 -15.099 23.293 1.00 1.00 N ATOM 671 CA GLY A 43 5.733 -14.853 21.890 1.00 1.00 C ATOM 672 C GLY A 43 5.590 -13.355 21.614 1.00 1.00 C ATOM 673 O GLY A 43 6.363 -12.785 20.847 1.00 1.00 O ATOM 0 H GLY A 43 6.118 -14.258 23.863 1.00 1.00 H new ATOM 0 HA2 GLY A 43 6.531 -15.266 21.272 1.00 1.00 H new ATOM 0 HA3 GLY A 43 4.814 -15.367 21.609 1.00 1.00 H new ATOM 677 N HIS A 44 4.594 -12.761 22.255 1.00 1.00 N ATOM 678 CA HIS A 44 4.339 -11.340 22.088 1.00 1.00 C ATOM 679 C HIS A 44 5.141 -10.550 23.125 1.00 1.00 C ATOM 680 O HIS A 44 5.592 -11.108 24.123 1.00 1.00 O ATOM 681 CB HIS A 44 2.839 -11.047 22.150 1.00 1.00 C ATOM 682 CG HIS A 44 2.226 -11.261 23.513 1.00 1.00 C ATOM 683 ND1 HIS A 44 1.511 -12.399 23.843 1.00 1.00 N ATOM 684 CD2 HIS A 44 2.230 -10.473 24.626 1.00 1.00 C ATOM 685 CE1 HIS A 44 1.106 -12.290 25.099 1.00 1.00 C ATOM 686 NE2 HIS A 44 1.553 -11.095 25.583 1.00 1.00 N ATOM 0 H HIS A 44 3.954 -13.238 22.891 1.00 1.00 H new ATOM 0 HA HIS A 44 4.672 -11.020 21.101 1.00 1.00 H new ATOM 0 HB2 HIS A 44 2.668 -10.015 21.844 1.00 1.00 H new ATOM 0 HB3 HIS A 44 2.325 -11.682 21.428 1.00 1.00 H new ATOM 0 HD2 HIS A 44 2.704 -9.506 24.714 1.00 1.00 H new ATOM 0 HE1 HIS A 44 0.524 -13.019 25.644 1.00 1.00 H new ATOM 0 HE2 HIS A 44 1.393 -10.739 26.525 1.00 1.00 H new ATOM 694 N GLN A 45 5.293 -9.262 22.852 1.00 1.00 N ATOM 695 CA GLN A 45 6.032 -8.389 23.748 1.00 1.00 C ATOM 696 C GLN A 45 5.067 -7.584 24.620 1.00 1.00 C ATOM 697 O GLN A 45 3.854 -7.639 24.424 1.00 1.00 O ATOM 698 CB GLN A 45 6.966 -7.464 22.965 1.00 1.00 C ATOM 699 CG GLN A 45 7.819 -8.258 21.973 1.00 1.00 C ATOM 700 CD GLN A 45 8.757 -7.333 21.194 1.00 1.00 C ATOM 701 OE1 GLN A 45 9.964 -7.342 21.368 1.00 1.00 O ATOM 702 NE2 GLN A 45 8.135 -6.538 20.328 1.00 1.00 N ATOM 0 H GLN A 45 4.917 -8.802 22.023 1.00 1.00 H new ATOM 0 HA GLN A 45 6.649 -9.007 24.400 1.00 1.00 H new ATOM 0 HB2 GLN A 45 6.379 -6.717 22.430 1.00 1.00 H new ATOM 0 HB3 GLN A 45 7.613 -6.925 23.657 1.00 1.00 H new ATOM 0 HG2 GLN A 45 8.403 -9.007 22.508 1.00 1.00 H new ATOM 0 HG3 GLN A 45 7.172 -8.794 21.279 1.00 1.00 H new ATOM 0 HE21 GLN A 45 7.120 -6.582 20.233 1.00 1.00 H new ATOM 0 HE22 GLN A 45 8.673 -5.884 19.759 1.00 1.00 H new ATOM 711 N MET A 46 5.642 -6.855 25.565 1.00 1.00 N ATOM 712 CA MET A 46 4.848 -6.039 26.468 1.00 1.00 C ATOM 713 C MET A 46 4.018 -5.013 25.693 1.00 1.00 C ATOM 714 O MET A 46 2.854 -4.780 26.016 1.00 1.00 O ATOM 715 CB MET A 46 5.772 -5.313 27.447 1.00 1.00 C ATOM 716 CG MET A 46 6.348 -6.285 28.480 1.00 1.00 C ATOM 717 SD MET A 46 8.011 -5.801 28.912 1.00 1.00 S ATOM 718 CE MET A 46 8.835 -6.098 27.357 1.00 1.00 C ATOM 0 H MET A 46 6.648 -6.812 25.725 1.00 1.00 H new ATOM 0 HA MET A 46 4.167 -6.692 27.014 1.00 1.00 H new ATOM 0 HB2 MET A 46 6.584 -4.835 26.900 1.00 1.00 H new ATOM 0 HB3 MET A 46 5.220 -4.522 27.955 1.00 1.00 H new ATOM 0 HG2 MET A 46 5.720 -6.296 29.371 1.00 1.00 H new ATOM 0 HG3 MET A 46 6.348 -7.298 28.078 1.00 1.00 H new ATOM 0 HE1 MET A 46 9.891 -6.300 27.537 1.00 1.00 H new ATOM 0 HE2 MET A 46 8.381 -6.957 26.863 1.00 1.00 H new ATOM 0 HE3 MET A 46 8.737 -5.219 26.720 1.00 1.00 H new ATOM 728 N LYS A 47 4.649 -4.427 24.687 1.00 1.00 N ATOM 729 CA LYS A 47 3.984 -3.431 23.864 1.00 1.00 C ATOM 730 C LYS A 47 2.867 -4.102 23.062 1.00 1.00 C ATOM 731 O LYS A 47 1.961 -3.431 22.570 1.00 1.00 O ATOM 732 CB LYS A 47 5.001 -2.686 22.997 1.00 1.00 C ATOM 733 CG LYS A 47 4.357 -1.481 22.309 1.00 1.00 C ATOM 734 CD LYS A 47 3.844 -1.854 20.917 1.00 1.00 C ATOM 735 CE LYS A 47 4.908 -1.586 19.851 1.00 1.00 C ATOM 736 NZ LYS A 47 5.932 -2.655 19.861 1.00 1.00 N ATOM 0 H LYS A 47 5.615 -4.623 24.423 1.00 1.00 H new ATOM 0 HA LYS A 47 3.516 -2.671 24.490 1.00 1.00 H new ATOM 0 HB2 LYS A 47 5.836 -2.354 23.614 1.00 1.00 H new ATOM 0 HB3 LYS A 47 5.409 -3.363 22.246 1.00 1.00 H new ATOM 0 HG2 LYS A 47 3.532 -1.109 22.917 1.00 1.00 H new ATOM 0 HG3 LYS A 47 5.084 -0.673 22.228 1.00 1.00 H new ATOM 0 HD2 LYS A 47 3.563 -2.907 20.899 1.00 1.00 H new ATOM 0 HD3 LYS A 47 2.945 -1.281 20.691 1.00 1.00 H new ATOM 0 HE2 LYS A 47 4.441 -1.531 18.868 1.00 1.00 H new ATOM 0 HE3 LYS A 47 5.380 -0.621 20.034 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 6.472 -2.626 18.973 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 6.577 -2.510 20.664 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 5.467 -3.581 19.953 1.00 1.00 H new ATOM 749 N ASP A 48 2.969 -5.419 22.954 1.00 1.00 N ATOM 750 CA ASP A 48 1.979 -6.188 22.220 1.00 1.00 C ATOM 751 C ASP A 48 1.242 -7.117 23.187 1.00 1.00 C ATOM 752 O ASP A 48 0.624 -8.094 22.765 1.00 1.00 O ATOM 753 CB ASP A 48 2.639 -7.054 21.145 1.00 1.00 C ATOM 754 CG ASP A 48 2.418 -6.579 19.707 1.00 1.00 C ATOM 755 OD1 ASP A 48 3.152 -5.720 19.198 1.00 1.00 O ATOM 756 OD2 ASP A 48 1.430 -7.138 19.094 1.00 1.00 O ATOM 0 H ASP A 48 3.722 -5.972 23.363 1.00 1.00 H new ATOM 0 HA ASP A 48 1.292 -5.487 21.747 1.00 1.00 H new ATOM 0 HB2 ASP A 48 3.711 -7.093 21.338 1.00 1.00 H new ATOM 0 HB3 ASP A 48 2.261 -8.072 21.238 1.00 1.00 H new ATOM 762 N CYS A 49 1.331 -6.780 24.465 1.00 1.00 N ATOM 763 CA CYS A 49 0.680 -7.571 25.495 1.00 1.00 C ATOM 764 C CYS A 49 -0.834 -7.467 25.297 1.00 1.00 C ATOM 765 O CYS A 49 -1.430 -6.428 25.577 1.00 1.00 O ATOM 766 CB CYS A 49 1.103 -7.132 26.898 1.00 1.00 C ATOM 767 SG CYS A 49 0.265 -8.163 28.156 1.00 1.00 S ATOM 0 H CYS A 49 1.844 -5.969 24.811 1.00 1.00 H new ATOM 0 HA CYS A 49 0.987 -8.613 25.404 1.00 1.00 H new ATOM 0 HB2 CYS A 49 2.184 -7.220 27.005 1.00 1.00 H new ATOM 0 HB3 CYS A 49 0.852 -6.082 27.051 1.00 1.00 H new ATOM 0 HG CYS A 49 1.010 -9.189 28.443 1.00 1.00 H new