USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 240 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 18 CYS SG : rot 160:sc= 0.557 USER MOD Set 1.2: A 21 CYS SG : rot -55:sc= 1.2 USER MOD Set 1.3: A 37 CYS SG : rot -129:sc= 0.831 USER MOD Set 1.4: A 40 CYS SG : rot 86:sc= 0.182 USER MOD Set 2.1: A 19 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 35 SER OG : rot 179:sc= 0.0294 USER MOD Set 3.1: A 32 CYS SG : rot 97:sc= 0.249 USER MOD Set 3.2: A 34 HIS : no HD1:sc= -2.71! K(o=-2.3!,f=-6.1) USER MOD Set 3.3: A 51 CYS SG : rot -140:sc= 0.0216 USER MOD Set 3.4: A 54 CYS SG : rot 180:sc= 0.135 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0.00449 X(o=0.0045,f=-0.021) USER MOD Single : A 39 LYS NZ :NH3+ 152:sc= -0.178 (180deg=-0.884) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -10.697 -9.725 1.520 1.00 0.00 N ATOM 206 CA GLU A 16 -9.388 -9.114 1.717 1.00 0.00 C ATOM 207 C GLU A 16 -9.423 -8.111 2.866 1.00 0.00 C ATOM 208 O GLU A 16 -10.491 -7.776 3.378 1.00 0.00 O ATOM 209 CB GLU A 16 -8.926 -8.419 0.434 1.00 0.00 C ATOM 210 CG GLU A 16 -8.816 -9.355 -0.758 1.00 0.00 C ATOM 211 CD GLU A 16 -9.088 -8.655 -2.076 1.00 0.00 C ATOM 212 OE1 GLU A 16 -8.166 -7.994 -2.598 1.00 0.00 O ATOM 213 OE2 GLU A 16 -10.223 -8.769 -2.585 1.00 0.00 O ATOM 0 HA GLU A 16 -8.681 -9.905 1.969 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.624 -7.618 0.193 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.956 -7.954 0.611 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.817 -9.791 -0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.520 -10.178 -0.636 1.00 0.00 H new ATOM 220 N GLU A 17 -8.248 -7.636 3.266 1.00 0.00 N ATOM 221 CA GLU A 17 -8.144 -6.673 4.356 1.00 0.00 C ATOM 222 C GLU A 17 -6.710 -6.175 4.508 1.00 0.00 C ATOM 223 O GLU A 17 -5.755 -6.909 4.252 1.00 0.00 O ATOM 224 CB GLU A 17 -8.619 -7.301 5.668 1.00 0.00 C ATOM 225 CG GLU A 17 -7.903 -8.595 6.018 1.00 0.00 C ATOM 226 CD GLU A 17 -8.121 -9.011 7.459 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.270 -8.911 7.938 1.00 0.00 O ATOM 228 OE2 GLU A 17 -7.143 -9.437 8.109 1.00 0.00 O ATOM 0 H GLU A 17 -7.355 -7.902 2.852 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.782 -5.822 4.117 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.474 -6.585 6.477 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.690 -7.495 5.602 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.252 -9.389 5.358 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.835 -8.476 5.836 1.00 0.00 H new ATOM 235 N CYS A 18 -6.566 -4.921 4.925 1.00 0.00 N ATOM 236 CA CYS A 18 -5.250 -4.322 5.110 1.00 0.00 C ATOM 237 C CYS A 18 -4.369 -5.206 5.988 1.00 0.00 C ATOM 238 O CYS A 18 -4.860 -6.100 6.678 1.00 0.00 O ATOM 239 CB CYS A 18 -5.382 -2.933 5.736 1.00 0.00 C ATOM 240 SG CYS A 18 -3.839 -1.964 5.729 1.00 0.00 S ATOM 0 H CYS A 18 -7.346 -4.300 5.141 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.780 -4.228 4.131 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.150 -2.376 5.200 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.726 -3.041 6.765 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.118 -0.702 5.869 1.00 0.00 H new ATOM 245 N CYS A 19 -3.066 -4.949 5.957 1.00 0.00 N ATOM 246 CA CYS A 19 -2.116 -5.721 6.750 1.00 0.00 C ATOM 247 C CYS A 19 -1.632 -4.918 7.953 1.00 0.00 C ATOM 248 O CYS A 19 -1.472 -5.458 9.048 1.00 0.00 O ATOM 249 CB CYS A 19 -0.923 -6.141 5.889 1.00 0.00 C ATOM 250 SG CYS A 19 -1.205 -7.639 4.917 1.00 0.00 S ATOM 0 H CYS A 19 -2.644 -4.213 5.392 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.625 -6.614 7.113 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.671 -5.324 5.213 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.059 -6.297 6.535 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.141 -7.912 4.221 1.00 0.00 H new ATOM 256 N ILE A 20 -1.400 -3.627 7.741 1.00 0.00 N ATOM 257 CA ILE A 20 -0.934 -2.750 8.808 1.00 0.00 C ATOM 258 C ILE A 20 -2.011 -2.556 9.870 1.00 0.00 C ATOM 259 O ILE A 20 -1.864 -3.002 11.009 1.00 0.00 O ATOM 260 CB ILE A 20 -0.514 -1.373 8.262 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.585 -1.531 7.209 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.043 -0.475 9.396 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.819 -0.283 6.388 1.00 0.00 C ATOM 0 H ILE A 20 -1.527 -3.165 6.840 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.067 -3.234 9.257 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.379 -0.907 7.790 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.515 -1.809 7.705 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.322 -2.351 6.541 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.251 0.495 8.994 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.852 -0.341 10.114 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.811 -0.935 9.894 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.611 -0.468 5.662 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.098 -0.015 5.864 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.113 0.535 7.045 1.00 0.00 H new ATOM 275 N CYS A 21 -3.096 -1.890 9.490 1.00 0.00 N ATOM 276 CA CYS A 21 -4.200 -1.638 10.408 1.00 0.00 C ATOM 277 C CYS A 21 -5.113 -2.856 10.509 1.00 0.00 C ATOM 278 O CYS A 21 -5.652 -3.154 11.574 1.00 0.00 O ATOM 279 CB CYS A 21 -5.005 -0.420 9.948 1.00 0.00 C ATOM 280 SG CYS A 21 -5.907 -0.672 8.385 1.00 0.00 S ATOM 0 H CYS A 21 -3.234 -1.515 8.552 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.781 -1.438 11.394 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.718 -0.154 10.728 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.328 0.427 9.832 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.076 -1.055 7.461 1.00 0.00 H new ATOM 285 N MET A 22 -5.281 -3.557 9.392 1.00 0.00 N ATOM 286 CA MET A 22 -6.127 -4.744 9.355 1.00 0.00 C ATOM 287 C MET A 22 -7.512 -4.443 9.921 1.00 0.00 C ATOM 288 O MET A 22 -8.070 -5.238 10.677 1.00 0.00 O ATOM 289 CB MET A 22 -5.478 -5.884 10.143 1.00 0.00 C ATOM 290 CG MET A 22 -4.254 -6.473 9.463 1.00 0.00 C ATOM 291 SD MET A 22 -3.106 -7.227 10.631 1.00 0.00 S ATOM 292 CE MET A 22 -3.934 -8.780 10.965 1.00 0.00 C ATOM 0 H MET A 22 -4.843 -3.323 8.501 1.00 0.00 H new ATOM 0 HA MET A 22 -6.238 -5.048 8.314 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.194 -5.517 11.129 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.214 -6.674 10.296 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.571 -7.221 8.737 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.739 -5.689 8.908 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.345 -9.362 11.674 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.919 -8.583 11.388 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.043 -9.341 10.037 1.00 0.00 H new ATOM 302 N ASP A 23 -8.059 -3.291 9.550 1.00 0.00 N ATOM 303 CA ASP A 23 -9.379 -2.885 10.020 1.00 0.00 C ATOM 304 C ASP A 23 -10.401 -2.950 8.890 1.00 0.00 C ATOM 305 O ASP A 23 -11.507 -3.458 9.069 1.00 0.00 O ATOM 306 CB ASP A 23 -9.325 -1.469 10.596 1.00 0.00 C ATOM 307 CG ASP A 23 -10.691 -0.965 11.021 1.00 0.00 C ATOM 308 OD1 ASP A 23 -11.391 -1.695 11.753 1.00 0.00 O ATOM 309 OD2 ASP A 23 -11.058 0.159 10.621 1.00 0.00 O ATOM 0 H ASP A 23 -7.609 -2.622 8.925 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.687 -3.576 10.804 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.652 -1.454 11.454 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.907 -0.792 9.851 1.00 0.00 H new ATOM 314 N GLY A 24 -10.024 -2.430 7.726 1.00 0.00 N ATOM 315 CA GLY A 24 -10.920 -2.437 6.585 1.00 0.00 C ATOM 316 C GLY A 24 -10.444 -3.359 5.480 1.00 0.00 C ATOM 317 O GLY A 24 -9.651 -4.270 5.721 1.00 0.00 O ATOM 0 H GLY A 24 -9.114 -2.004 7.553 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.914 -2.746 6.909 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.013 -1.424 6.194 1.00 0.00 H new ATOM 321 N ARG A 25 -10.928 -3.124 4.265 1.00 0.00 N ATOM 322 CA ARG A 25 -10.550 -3.943 3.120 1.00 0.00 C ATOM 323 C ARG A 25 -9.180 -3.532 2.587 1.00 0.00 C ATOM 324 O ARG A 25 -8.515 -2.669 3.158 1.00 0.00 O ATOM 325 CB ARG A 25 -11.597 -3.823 2.011 1.00 0.00 C ATOM 326 CG ARG A 25 -12.938 -4.443 2.370 1.00 0.00 C ATOM 327 CD ARG A 25 -14.009 -4.082 1.353 1.00 0.00 C ATOM 328 NE ARG A 25 -14.316 -2.654 1.365 1.00 0.00 N ATOM 329 CZ ARG A 25 -14.903 -2.020 0.356 1.00 0.00 C ATOM 330 NH1 ARG A 25 -15.244 -2.683 -0.740 1.00 0.00 N ATOM 331 NH2 ARG A 25 -15.150 -0.719 0.442 1.00 0.00 N ATOM 0 H ARG A 25 -11.583 -2.373 4.048 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.497 -4.981 3.449 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.745 -2.769 1.775 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.215 -4.301 1.109 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.836 -5.527 2.424 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.244 -4.102 3.359 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.676 -4.373 0.357 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.915 -4.649 1.564 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.066 -2.114 2.193 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.056 -3.683 -0.810 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.695 -2.193 -1.513 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.889 -0.205 1.283 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.601 -0.233 -0.333 1.00 0.00 H new ATOM 345 N ALA A 26 -8.766 -4.157 1.490 1.00 0.00 N ATOM 346 CA ALA A 26 -7.477 -3.856 0.879 1.00 0.00 C ATOM 347 C ALA A 26 -7.656 -3.180 -0.476 1.00 0.00 C ATOM 348 O ALA A 26 -8.273 -3.740 -1.383 1.00 0.00 O ATOM 349 CB ALA A 26 -6.652 -5.126 0.733 1.00 0.00 C ATOM 0 H ALA A 26 -9.305 -4.875 1.006 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.946 -3.165 1.533 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.692 -4.886 0.275 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.485 -5.567 1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.187 -5.837 0.103 1.00 0.00 H new ATOM 355 N ASP A 27 -7.114 -1.974 -0.607 1.00 0.00 N ATOM 356 CA ASP A 27 -7.214 -1.222 -1.852 1.00 0.00 C ATOM 357 C ASP A 27 -6.306 -1.819 -2.922 1.00 0.00 C ATOM 358 O ASP A 27 -6.692 -1.933 -4.086 1.00 0.00 O ATOM 359 CB ASP A 27 -6.850 0.245 -1.617 1.00 0.00 C ATOM 360 CG ASP A 27 -6.686 1.016 -2.912 1.00 0.00 C ATOM 361 OD1 ASP A 27 -7.662 1.087 -3.689 1.00 0.00 O ATOM 362 OD2 ASP A 27 -5.582 1.548 -3.150 1.00 0.00 O ATOM 0 H ASP A 27 -6.601 -1.496 0.134 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.245 -1.281 -2.202 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.625 0.716 -1.013 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.923 0.299 -1.046 1.00 0.00 H new ATOM 367 N LEU A 28 -5.097 -2.198 -2.521 1.00 0.00 N ATOM 368 CA LEU A 28 -4.133 -2.783 -3.446 1.00 0.00 C ATOM 369 C LEU A 28 -3.303 -3.862 -2.757 1.00 0.00 C ATOM 370 O LEU A 28 -3.131 -3.842 -1.538 1.00 0.00 O ATOM 371 CB LEU A 28 -3.213 -1.697 -4.008 1.00 0.00 C ATOM 372 CG LEU A 28 -2.398 -0.910 -2.981 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.112 -1.647 -2.641 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.093 0.487 -3.501 1.00 0.00 C ATOM 0 H LEU A 28 -4.761 -2.111 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.685 -3.243 -4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.522 -2.162 -4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.820 -0.993 -4.577 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.990 -0.816 -2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.546 -1.072 -1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.352 -2.626 -2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.515 -1.773 -3.544 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.512 1.033 -2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.521 0.414 -4.426 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.027 1.016 -3.692 1.00 0.00 H new ATOM 386 N ILE A 29 -2.791 -4.800 -3.545 1.00 0.00 N ATOM 387 CA ILE A 29 -1.977 -5.885 -3.011 1.00 0.00 C ATOM 388 C ILE A 29 -0.623 -5.951 -3.709 1.00 0.00 C ATOM 389 O ILE A 29 -0.531 -5.794 -4.928 1.00 0.00 O ATOM 390 CB ILE A 29 -2.684 -7.245 -3.159 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.055 -7.208 -2.480 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.826 -8.355 -2.571 1.00 0.00 C ATOM 393 CD1 ILE A 29 -4.949 -8.367 -2.860 1.00 0.00 C ATOM 0 H ILE A 29 -2.925 -4.831 -4.556 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.828 -5.675 -1.952 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.830 -7.448 -4.220 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.916 -7.206 -1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.554 -6.274 -2.739 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.339 -9.310 -2.683 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.871 -8.393 -3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.652 -8.159 -1.513 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.903 -8.276 -2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.119 -8.358 -3.937 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.470 -9.304 -2.576 1.00 0.00 H new ATOM 405 N LEU A 30 0.427 -6.185 -2.930 1.00 0.00 N ATOM 406 CA LEU A 30 1.778 -6.274 -3.473 1.00 0.00 C ATOM 407 C LEU A 30 2.152 -7.723 -3.770 1.00 0.00 C ATOM 408 O LEU A 30 1.603 -8.662 -3.192 1.00 0.00 O ATOM 409 CB LEU A 30 2.784 -5.667 -2.493 1.00 0.00 C ATOM 410 CG LEU A 30 2.816 -4.140 -2.425 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.730 -3.675 -1.302 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.266 -3.556 -3.757 1.00 0.00 C ATOM 0 H LEU A 30 0.369 -6.317 -1.920 1.00 0.00 H new ATOM 0 HA LEU A 30 1.805 -5.712 -4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.567 -6.051 -1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.780 -6.020 -2.761 1.00 0.00 H new ATOM 0 HG LEU A 30 1.807 -3.784 -2.217 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.740 -2.586 -1.269 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.365 -4.064 -0.351 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.741 -4.042 -1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.283 -2.468 -3.690 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.265 -3.920 -3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.572 -3.861 -4.541 1.00 0.00 H new ATOM 424 N PRO A 31 3.109 -7.911 -4.690 1.00 0.00 N ATOM 425 CA PRO A 31 3.580 -9.243 -5.082 1.00 0.00 C ATOM 426 C PRO A 31 4.373 -9.927 -3.974 1.00 0.00 C ATOM 427 O PRO A 31 4.889 -11.030 -4.156 1.00 0.00 O ATOM 428 CB PRO A 31 4.479 -8.961 -6.288 1.00 0.00 C ATOM 429 CG PRO A 31 4.940 -7.557 -6.096 1.00 0.00 C ATOM 430 CD PRO A 31 3.807 -6.838 -5.418 1.00 0.00 C ATOM 0 HA PRO A 31 2.754 -9.920 -5.299 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.321 -9.653 -6.325 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.932 -9.074 -7.224 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.844 -7.523 -5.487 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.181 -7.091 -7.052 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.170 -6.064 -4.742 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.152 -6.350 -6.139 1.00 0.00 H new ATOM 438 N CYS A 32 4.467 -9.266 -2.825 1.00 0.00 N ATOM 439 CA CYS A 32 5.198 -9.810 -1.687 1.00 0.00 C ATOM 440 C CYS A 32 4.253 -10.111 -0.527 1.00 0.00 C ATOM 441 O CYS A 32 4.679 -10.219 0.622 1.00 0.00 O ATOM 442 CB CYS A 32 6.282 -8.830 -1.235 1.00 0.00 C ATOM 443 SG CYS A 32 5.719 -7.102 -1.116 1.00 0.00 S ATOM 0 H CYS A 32 4.046 -8.352 -2.657 1.00 0.00 H new ATOM 0 HA CYS A 32 5.668 -10.742 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.660 -9.146 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.117 -8.881 -1.933 1.00 0.00 H new ATOM 0 HG CYS A 32 5.407 -6.831 0.117 1.00 0.00 H new ATOM 448 N ALA A 33 2.967 -10.244 -0.838 1.00 0.00 N ATOM 449 CA ALA A 33 1.962 -10.535 0.177 1.00 0.00 C ATOM 450 C ALA A 33 1.815 -9.372 1.153 1.00 0.00 C ATOM 451 O ALA A 33 1.941 -9.546 2.365 1.00 0.00 O ATOM 452 CB ALA A 33 2.320 -11.811 0.924 1.00 0.00 C ATOM 0 H ALA A 33 2.597 -10.155 -1.784 1.00 0.00 H new ATOM 0 HA ALA A 33 1.005 -10.677 -0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.561 -12.016 1.679 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.367 -12.643 0.221 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.289 -11.690 1.408 1.00 0.00 H new ATOM 458 N HIS A 34 1.550 -8.185 0.616 1.00 0.00 N ATOM 459 CA HIS A 34 1.386 -6.993 1.440 1.00 0.00 C ATOM 460 C HIS A 34 0.352 -6.050 0.832 1.00 0.00 C ATOM 461 O HIS A 34 0.532 -5.550 -0.278 1.00 0.00 O ATOM 462 CB HIS A 34 2.724 -6.269 1.598 1.00 0.00 C ATOM 463 CG HIS A 34 3.717 -7.020 2.430 1.00 0.00 C ATOM 464 ND1 HIS A 34 5.076 -6.976 2.202 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.542 -7.837 3.495 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.694 -7.734 3.090 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.786 -8.268 3.887 1.00 0.00 N ATOM 0 H HIS A 34 1.444 -8.023 -0.386 1.00 0.00 H new ATOM 0 HA HIS A 34 1.032 -7.306 2.422 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.150 -6.091 0.611 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.548 -5.293 2.050 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.600 -8.101 3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.761 -7.891 3.154 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.977 -8.898 4.666 1.00 0.00 H new ATOM 475 N SER A 35 -0.729 -5.812 1.567 1.00 0.00 N ATOM 476 CA SER A 35 -1.794 -4.933 1.098 1.00 0.00 C ATOM 477 C SER A 35 -1.875 -3.673 1.955 1.00 0.00 C ATOM 478 O SER A 35 -1.378 -3.641 3.081 1.00 0.00 O ATOM 479 CB SER A 35 -3.137 -5.666 1.121 1.00 0.00 C ATOM 480 OG SER A 35 -3.591 -5.857 2.449 1.00 0.00 O ATOM 0 H SER A 35 -0.891 -6.215 2.490 1.00 0.00 H new ATOM 0 HA SER A 35 -1.565 -4.641 0.073 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.876 -5.095 0.559 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.036 -6.632 0.625 1.00 0.00 H new ATOM 0 HG SER A 35 -4.456 -6.317 2.436 1.00 0.00 H new ATOM 486 N PHE A 36 -2.505 -2.636 1.413 1.00 0.00 N ATOM 487 CA PHE A 36 -2.651 -1.372 2.126 1.00 0.00 C ATOM 488 C PHE A 36 -3.969 -0.693 1.765 1.00 0.00 C ATOM 489 O PHE A 36 -4.216 -0.372 0.602 1.00 0.00 O ATOM 490 CB PHE A 36 -1.479 -0.442 1.804 1.00 0.00 C ATOM 491 CG PHE A 36 -0.137 -1.106 1.923 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.197 -2.173 1.105 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.790 -0.663 2.853 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.432 -2.786 1.212 1.00 0.00 C ATOM 495 CE2 PHE A 36 2.026 -1.271 2.963 1.00 0.00 C ATOM 496 CZ PHE A 36 2.347 -2.335 2.143 1.00 0.00 C ATOM 0 H PHE A 36 -2.923 -2.646 0.482 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.653 -1.585 3.195 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.597 -0.059 0.790 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.512 0.416 2.475 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.515 -2.530 0.376 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.544 0.167 3.499 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.681 -3.617 0.568 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.741 -0.914 3.690 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.311 -2.813 2.230 1.00 0.00 H new ATOM 506 N CYS A 37 -4.812 -0.478 2.769 1.00 0.00 N ATOM 507 CA CYS A 37 -6.105 0.162 2.559 1.00 0.00 C ATOM 508 C CYS A 37 -5.930 1.626 2.168 1.00 0.00 C ATOM 509 O CYS A 37 -4.838 2.183 2.283 1.00 0.00 O ATOM 510 CB CYS A 37 -6.960 0.059 3.824 1.00 0.00 C ATOM 511 SG CYS A 37 -6.289 0.970 5.251 1.00 0.00 S ATOM 0 H CYS A 37 -4.623 -0.738 3.737 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.610 -0.356 1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.960 0.433 3.605 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.065 -0.992 4.094 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.239 0.182 6.284 1.00 0.00 H new ATOM 516 N GLN A 38 -7.013 2.243 1.707 1.00 0.00 N ATOM 517 CA GLN A 38 -6.979 3.643 1.299 1.00 0.00 C ATOM 518 C GLN A 38 -6.448 4.525 2.424 1.00 0.00 C ATOM 519 O GLN A 38 -5.612 5.400 2.200 1.00 0.00 O ATOM 520 CB GLN A 38 -8.375 4.109 0.885 1.00 0.00 C ATOM 521 CG GLN A 38 -8.468 5.606 0.635 1.00 0.00 C ATOM 522 CD GLN A 38 -7.721 6.038 -0.611 1.00 0.00 C ATOM 523 OE1 GLN A 38 -8.327 6.347 -1.637 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.395 6.061 -0.529 1.00 0.00 N ATOM 0 H GLN A 38 -7.924 1.796 1.607 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.307 3.731 0.446 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.672 3.579 -0.020 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -9.086 3.834 1.664 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.516 5.890 0.542 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.068 6.140 1.497 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.933 5.797 0.341 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.839 6.343 -1.336 1.00 0.00 H new ATOM 533 N LYS A 39 -6.940 4.290 3.636 1.00 0.00 N ATOM 534 CA LYS A 39 -6.515 5.062 4.798 1.00 0.00 C ATOM 535 C LYS A 39 -4.994 5.090 4.905 1.00 0.00 C ATOM 536 O LYS A 39 -4.370 6.142 4.757 1.00 0.00 O ATOM 537 CB LYS A 39 -7.116 4.472 6.075 1.00 0.00 C ATOM 538 CG LYS A 39 -8.632 4.382 6.049 1.00 0.00 C ATOM 539 CD LYS A 39 -9.275 5.631 6.629 1.00 0.00 C ATOM 540 CE LYS A 39 -9.552 6.667 5.552 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.473 6.147 4.504 1.00 0.00 N ATOM 0 H LYS A 39 -7.634 3.571 3.839 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.872 6.084 4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.704 3.475 6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.811 5.082 6.925 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.971 4.240 5.023 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.955 3.509 6.615 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.207 5.364 7.127 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.620 6.060 7.388 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.986 7.557 6.008 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.612 6.971 5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.003 6.937 4.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.921 5.668 3.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.139 5.472 4.931 1.00 0.00 H new ATOM 555 N CYS A 40 -4.401 3.929 5.163 1.00 0.00 N ATOM 556 CA CYS A 40 -2.953 3.821 5.290 1.00 0.00 C ATOM 557 C CYS A 40 -2.253 4.468 4.098 1.00 0.00 C ATOM 558 O CYS A 40 -1.486 5.418 4.257 1.00 0.00 O ATOM 559 CB CYS A 40 -2.539 2.352 5.403 1.00 0.00 C ATOM 560 SG CYS A 40 -3.041 1.556 6.963 1.00 0.00 S ATOM 0 H CYS A 40 -4.902 3.049 5.288 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.652 4.348 6.196 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.972 1.799 4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.456 2.282 5.304 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.257 1.110 6.851 1.00 0.00 H new ATOM 565 N ILE A 41 -2.523 3.947 2.906 1.00 0.00 N ATOM 566 CA ILE A 41 -1.921 4.474 1.688 1.00 0.00 C ATOM 567 C ILE A 41 -1.965 5.998 1.668 1.00 0.00 C ATOM 568 O ILE A 41 -0.981 6.654 1.325 1.00 0.00 O ATOM 569 CB ILE A 41 -2.628 3.934 0.431 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.561 2.406 0.398 1.00 0.00 C ATOM 571 CG2 ILE A 41 -2.001 4.525 -0.824 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.469 1.784 -0.640 1.00 0.00 C ATOM 0 H ILE A 41 -3.155 3.160 2.758 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.883 4.143 1.681 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.676 4.232 0.465 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.534 2.100 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.827 2.017 1.381 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.511 4.134 -1.704 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.096 5.611 -0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.946 4.254 -0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.370 0.699 -0.607 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.503 2.060 -0.432 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.190 2.144 -1.630 1.00 0.00 H new ATOM 584 N ASP A 42 -3.112 6.556 2.040 1.00 0.00 N ATOM 585 CA ASP A 42 -3.284 8.003 2.068 1.00 0.00 C ATOM 586 C ASP A 42 -2.412 8.634 3.149 1.00 0.00 C ATOM 587 O ASP A 42 -1.747 9.643 2.916 1.00 0.00 O ATOM 588 CB ASP A 42 -4.752 8.359 2.308 1.00 0.00 C ATOM 589 CG ASP A 42 -5.025 9.841 2.137 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.152 10.652 2.511 1.00 0.00 O ATOM 591 OD2 ASP A 42 -6.111 10.189 1.628 1.00 0.00 O ATOM 0 H ASP A 42 -3.936 6.028 2.326 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.975 8.399 1.101 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.377 7.795 1.616 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.037 8.054 3.315 1.00 0.00 H new ATOM 596 N LYS A 43 -2.420 8.033 4.334 1.00 0.00 N ATOM 597 CA LYS A 43 -1.630 8.534 5.452 1.00 0.00 C ATOM 598 C LYS A 43 -0.180 8.760 5.036 1.00 0.00 C ATOM 599 O LYS A 43 0.326 9.880 5.099 1.00 0.00 O ATOM 600 CB LYS A 43 -1.689 7.552 6.625 1.00 0.00 C ATOM 601 CG LYS A 43 -0.919 8.020 7.849 1.00 0.00 C ATOM 602 CD LYS A 43 -1.276 7.202 9.078 1.00 0.00 C ATOM 603 CE LYS A 43 -0.474 7.642 10.293 1.00 0.00 C ATOM 604 NZ LYS A 43 -1.107 7.199 11.566 1.00 0.00 N ATOM 0 H LYS A 43 -2.966 7.197 4.545 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.052 9.489 5.764 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.731 7.391 6.901 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.292 6.589 6.303 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.151 7.943 7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.135 9.072 8.036 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.341 7.304 9.287 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.090 6.146 8.880 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.535 7.235 10.229 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.381 8.728 10.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.530 7.519 12.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.061 7.607 11.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.173 6.161 11.578 1.00 0.00 H new ATOM 744 N CYS A 51 8.299 -1.420 -1.426 1.00 0.00 N ATOM 745 CA CYS A 51 7.462 -1.928 -0.346 1.00 0.00 C ATOM 746 C CYS A 51 7.999 -1.486 1.012 1.00 0.00 C ATOM 747 O CYS A 51 9.167 -1.692 1.343 1.00 0.00 O ATOM 748 CB CYS A 51 7.388 -3.455 -0.405 1.00 0.00 C ATOM 749 SG CYS A 51 6.312 -4.197 0.864 1.00 0.00 S ATOM 0 HA CYS A 51 6.460 -1.517 -0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.029 -3.753 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.394 -3.861 -0.296 1.00 0.00 H new ATOM 0 HG CYS A 51 6.870 -5.274 1.331 1.00 0.00 H new ATOM 754 N PRO A 52 7.127 -0.863 1.819 1.00 0.00 N ATOM 755 CA PRO A 52 7.491 -0.379 3.155 1.00 0.00 C ATOM 756 C PRO A 52 7.735 -1.520 4.137 1.00 0.00 C ATOM 757 O PRO A 52 8.760 -1.554 4.819 1.00 0.00 O ATOM 758 CB PRO A 52 6.269 0.440 3.580 1.00 0.00 C ATOM 759 CG PRO A 52 5.137 -0.138 2.803 1.00 0.00 C ATOM 760 CD PRO A 52 5.720 -0.583 1.490 1.00 0.00 C ATOM 0 HA PRO A 52 8.420 0.191 3.144 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.094 0.362 4.653 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.404 1.498 3.355 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.687 -0.977 3.334 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.351 0.601 2.650 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.214 -1.468 1.105 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.632 0.192 0.728 1.00 0.00 H new ATOM 768 N ILE A 53 6.789 -2.450 4.204 1.00 0.00 N ATOM 769 CA ILE A 53 6.904 -3.592 5.102 1.00 0.00 C ATOM 770 C ILE A 53 8.259 -4.275 4.953 1.00 0.00 C ATOM 771 O ILE A 53 8.999 -4.431 5.925 1.00 0.00 O ATOM 772 CB ILE A 53 5.791 -4.625 4.845 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.416 -3.959 4.937 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.895 -5.775 5.836 1.00 0.00 C ATOM 775 CD1 ILE A 53 4.173 -3.254 6.254 1.00 0.00 C ATOM 0 H ILE A 53 5.934 -2.435 3.647 1.00 0.00 H new ATOM 0 HA ILE A 53 6.804 -3.206 6.116 1.00 0.00 H new ATOM 0 HB ILE A 53 5.914 -5.026 3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.315 -3.239 4.125 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.644 -4.715 4.791 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.101 -6.496 5.641 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.864 -6.263 5.727 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.795 -5.391 6.851 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.180 -2.805 6.249 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.242 -3.973 7.070 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.922 -2.475 6.393 1.00 0.00 H new ATOM 787 N CYS A 54 8.580 -4.680 3.729 1.00 0.00 N ATOM 788 CA CYS A 54 9.847 -5.345 3.450 1.00 0.00 C ATOM 789 C CYS A 54 11.025 -4.437 3.792 1.00 0.00 C ATOM 790 O CYS A 54 12.052 -4.897 4.292 1.00 0.00 O ATOM 791 CB CYS A 54 9.917 -5.758 1.978 1.00 0.00 C ATOM 792 SG CYS A 54 8.690 -7.016 1.499 1.00 0.00 S ATOM 0 H CYS A 54 7.979 -4.559 2.914 1.00 0.00 H new ATOM 0 HA CYS A 54 9.906 -6.237 4.074 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.776 -4.874 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.915 -6.141 1.766 1.00 0.00 H new ATOM 0 HG CYS A 54 8.827 -7.298 0.237 1.00 0.00 H new ATOM 797 N ARG A 55 10.868 -3.146 3.519 1.00 0.00 N ATOM 798 CA ARG A 55 11.918 -2.174 3.797 1.00 0.00 C ATOM 799 C ARG A 55 12.345 -2.237 5.260 1.00 0.00 C ATOM 800 O ARG A 55 13.529 -2.121 5.578 1.00 0.00 O ATOM 801 CB ARG A 55 11.439 -0.762 3.455 1.00 0.00 C ATOM 802 CG ARG A 55 12.465 0.319 3.753 1.00 0.00 C ATOM 803 CD ARG A 55 12.304 0.867 5.162 1.00 0.00 C ATOM 804 NE ARG A 55 13.577 1.306 5.728 1.00 0.00 N ATOM 805 CZ ARG A 55 13.679 2.220 6.686 1.00 0.00 C ATOM 806 NH1 ARG A 55 12.589 2.788 7.185 1.00 0.00 N ATOM 807 NH2 ARG A 55 14.873 2.567 7.149 1.00 0.00 N ATOM 0 H ARG A 55 10.024 -2.749 3.106 1.00 0.00 H new ATOM 0 HA ARG A 55 12.779 -2.419 3.175 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.179 -0.722 2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.528 -0.551 4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.469 -0.088 3.632 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.361 1.130 3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.606 1.704 5.148 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.868 0.100 5.802 1.00 0.00 H new ATOM 0 HE ARG A 55 14.435 0.888 5.368 1.00 0.00 H new ATOM 0 HH11 ARG A 55 11.669 2.523 6.833 1.00 0.00 H new ATOM 0 HH12 ARG A 55 12.671 3.490 7.921 1.00 0.00 H new ATOM 0 HH21 ARG A 55 15.714 2.132 6.769 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.950 3.269 7.885 1.00 0.00 H new