USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 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 32 CYS SG : rot 97:sc= 0.391 USER MOD Set 1.2: A 34 HIS : no HD1:sc= -2.44 K(o=-2.6,f=-5.5!) USER MOD Set 1.3: A 51 CYS SG : rot -141:sc= -0.592 USER MOD Set 1.4: A 54 CYS SG : rot 180:sc= 0.0739 USER MOD Set 2.1: A 18 CYS SG : rot 170:sc= 0.165 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0.0831 USER MOD Set 2.3: A 37 CYS SG : rot -132:sc= 0.656 USER MOD Set 2.4: A 40 CYS SG : rot 83:sc= 0.715 USER MOD Single : A 19 CYS SG : rot -31:sc= 0.00646 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 9:sc= -3.04! USER MOD Single : A 38 GLN : amide:sc= -0.385 X(o=-0.39,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -9.947 -8.956 0.161 1.00 0.00 N ATOM 206 CA GLU A 16 -8.670 -8.368 0.546 1.00 0.00 C ATOM 207 C GLU A 16 -8.779 -7.666 1.897 1.00 0.00 C ATOM 208 O GLU A 16 -9.867 -7.274 2.317 1.00 0.00 O ATOM 209 CB GLU A 16 -8.198 -7.376 -0.519 1.00 0.00 C ATOM 210 CG GLU A 16 -8.433 -7.854 -1.942 1.00 0.00 C ATOM 211 CD GLU A 16 -8.538 -6.710 -2.932 1.00 0.00 C ATOM 212 OE1 GLU A 16 -7.627 -5.856 -2.950 1.00 0.00 O ATOM 213 OE2 GLU A 16 -9.532 -6.669 -3.687 1.00 0.00 O ATOM 0 HA GLU A 16 -7.940 -9.173 0.632 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.714 -6.427 -0.374 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.134 -7.185 -0.380 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.617 -8.513 -2.239 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.349 -8.444 -1.976 1.00 0.00 H new ATOM 220 N GLU A 17 -7.644 -7.514 2.572 1.00 0.00 N ATOM 221 CA GLU A 17 -7.612 -6.861 3.875 1.00 0.00 C ATOM 222 C GLU A 17 -6.235 -6.267 4.154 1.00 0.00 C ATOM 223 O GLU A 17 -5.210 -6.910 3.922 1.00 0.00 O ATOM 224 CB GLU A 17 -7.983 -7.856 4.977 1.00 0.00 C ATOM 225 CG GLU A 17 -9.243 -8.652 4.680 1.00 0.00 C ATOM 226 CD GLU A 17 -9.529 -9.705 5.733 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.942 -9.330 6.850 1.00 0.00 O ATOM 228 OE2 GLU A 17 -9.340 -10.904 5.440 1.00 0.00 O ATOM 0 H GLU A 17 -6.735 -7.834 2.238 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.341 -6.051 3.865 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.153 -8.547 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.118 -7.315 5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.091 -7.971 4.613 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.143 -9.134 3.707 1.00 0.00 H new ATOM 235 N CYS A 18 -6.217 -5.035 4.651 1.00 0.00 N ATOM 236 CA CYS A 18 -4.967 -4.352 4.961 1.00 0.00 C ATOM 237 C CYS A 18 -4.102 -5.197 5.892 1.00 0.00 C ATOM 238 O CYS A 18 -4.600 -6.087 6.582 1.00 0.00 O ATOM 239 CB CYS A 18 -5.250 -2.993 5.603 1.00 0.00 C ATOM 240 SG CYS A 18 -3.764 -1.971 5.865 1.00 0.00 S ATOM 0 H CYS A 18 -7.055 -4.488 4.848 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.424 -4.199 4.028 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.949 -2.444 4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.743 -3.152 6.562 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.119 -0.771 6.216 1.00 0.00 H new ATOM 245 N CYS A 19 -2.805 -4.911 5.906 1.00 0.00 N ATOM 246 CA CYS A 19 -1.870 -5.644 6.752 1.00 0.00 C ATOM 247 C CYS A 19 -1.317 -4.748 7.856 1.00 0.00 C ATOM 248 O CYS A 19 -0.873 -5.231 8.898 1.00 0.00 O ATOM 249 CB CYS A 19 -0.722 -6.205 5.912 1.00 0.00 C ATOM 250 SG CYS A 19 0.345 -7.363 6.799 1.00 0.00 S ATOM 0 H CYS A 19 -2.377 -4.177 5.341 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.409 -6.470 7.216 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.137 -6.707 5.038 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.116 -5.377 5.546 1.00 0.00 H new ATOM 0 HG CYS A 19 0.381 -7.043 8.058 1.00 0.00 H new ATOM 256 N ILE A 20 -1.347 -3.440 7.620 1.00 0.00 N ATOM 257 CA ILE A 20 -0.849 -2.477 8.594 1.00 0.00 C ATOM 258 C ILE A 20 -1.850 -2.272 9.726 1.00 0.00 C ATOM 259 O ILE A 20 -1.583 -2.621 10.876 1.00 0.00 O ATOM 260 CB ILE A 20 -0.548 -1.117 7.937 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.649 -1.235 6.993 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.288 -0.061 9.001 1.00 0.00 C ATOM 263 CD1 ILE A 20 1.101 0.090 6.419 1.00 0.00 C ATOM 0 H ILE A 20 -1.711 -3.024 6.763 1.00 0.00 H new ATOM 0 HA ILE A 20 0.075 -2.888 9.000 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.417 -0.812 7.354 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.481 -1.692 7.530 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.391 -1.907 6.174 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.077 0.895 8.521 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.168 0.039 9.637 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.567 -0.359 9.608 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.953 -0.071 5.759 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.284 0.539 5.854 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.391 0.758 7.230 1.00 0.00 H new ATOM 275 N CYS A 21 -3.005 -1.707 9.392 1.00 0.00 N ATOM 276 CA CYS A 21 -4.048 -1.456 10.379 1.00 0.00 C ATOM 277 C CYS A 21 -5.087 -2.574 10.368 1.00 0.00 C ATOM 278 O CYS A 21 -5.756 -2.823 11.371 1.00 0.00 O ATOM 279 CB CYS A 21 -4.726 -0.113 10.105 1.00 0.00 C ATOM 280 SG CYS A 21 -5.846 -0.123 8.668 1.00 0.00 S ATOM 0 H CYS A 21 -3.242 -1.414 8.444 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.582 -1.426 11.364 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.290 0.184 10.989 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.958 0.644 9.948 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.372 1.057 8.519 1.00 0.00 H new ATOM 285 N MET A 22 -5.215 -3.244 9.228 1.00 0.00 N ATOM 286 CA MET A 22 -6.171 -4.336 9.087 1.00 0.00 C ATOM 287 C MET A 22 -7.584 -3.870 9.425 1.00 0.00 C ATOM 288 O MET A 22 -8.305 -4.535 10.169 1.00 0.00 O ATOM 289 CB MET A 22 -5.778 -5.507 9.990 1.00 0.00 C ATOM 290 CG MET A 22 -4.308 -5.881 9.894 1.00 0.00 C ATOM 291 SD MET A 22 -4.015 -7.633 10.208 1.00 0.00 S ATOM 292 CE MET A 22 -2.583 -7.549 11.280 1.00 0.00 C ATOM 0 H MET A 22 -4.669 -3.050 8.389 1.00 0.00 H new ATOM 0 HA MET A 22 -6.155 -4.666 8.048 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.013 -5.253 11.024 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.383 -6.375 9.729 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.936 -5.627 8.901 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.739 -5.287 10.609 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.280 -8.557 11.562 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.764 -7.057 10.755 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.832 -6.981 12.176 1.00 0.00 H new ATOM 302 N ASP A 23 -7.971 -2.724 8.876 1.00 0.00 N ATOM 303 CA ASP A 23 -9.297 -2.169 9.119 1.00 0.00 C ATOM 304 C ASP A 23 -10.384 -3.168 8.732 1.00 0.00 C ATOM 305 O ASP A 23 -11.356 -3.357 9.461 1.00 0.00 O ATOM 306 CB ASP A 23 -9.481 -0.868 8.337 1.00 0.00 C ATOM 307 CG ASP A 23 -9.738 -1.111 6.862 1.00 0.00 C ATOM 308 OD1 ASP A 23 -8.773 -1.434 6.138 1.00 0.00 O ATOM 309 OD2 ASP A 23 -10.903 -0.977 6.433 1.00 0.00 O ATOM 0 H ASP A 23 -7.385 -2.161 8.259 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.385 -1.958 10.185 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.314 -0.307 8.761 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.590 -0.250 8.451 1.00 0.00 H new ATOM 314 N GLY A 24 -10.211 -3.805 7.578 1.00 0.00 N ATOM 315 CA GLY A 24 -11.184 -4.775 7.113 1.00 0.00 C ATOM 316 C GLY A 24 -11.078 -5.036 5.623 1.00 0.00 C ATOM 317 O GLY A 24 -11.368 -6.138 5.157 1.00 0.00 O ATOM 0 H GLY A 24 -9.414 -3.666 6.957 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.045 -5.711 7.653 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.187 -4.418 7.346 1.00 0.00 H new ATOM 321 N ARG A 25 -10.662 -4.019 4.875 1.00 0.00 N ATOM 322 CA ARG A 25 -10.521 -4.143 3.429 1.00 0.00 C ATOM 323 C ARG A 25 -9.153 -3.646 2.972 1.00 0.00 C ATOM 324 O ARG A 25 -8.356 -3.165 3.776 1.00 0.00 O ATOM 325 CB ARG A 25 -11.625 -3.357 2.718 1.00 0.00 C ATOM 326 CG ARG A 25 -12.935 -4.118 2.599 1.00 0.00 C ATOM 327 CD ARG A 25 -12.829 -5.256 1.596 1.00 0.00 C ATOM 328 NE ARG A 25 -12.558 -4.771 0.245 1.00 0.00 N ATOM 329 CZ ARG A 25 -13.502 -4.345 -0.586 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.773 -4.344 -0.207 1.00 0.00 N ATOM 331 NH2 ARG A 25 -13.177 -3.919 -1.800 1.00 0.00 N ATOM 0 H ARG A 25 -10.417 -3.101 5.246 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.611 -5.198 3.169 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.803 -2.427 3.258 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.281 -3.085 1.720 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.216 -4.516 3.574 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.727 -3.435 2.293 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.035 -5.937 1.903 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.757 -5.828 1.597 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.590 -4.759 -0.078 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.028 -4.671 0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.496 -4.016 -0.848 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.201 -3.919 -2.096 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.903 -3.592 -2.437 1.00 0.00 H new ATOM 345 N ALA A 26 -8.888 -3.767 1.675 1.00 0.00 N ATOM 346 CA ALA A 26 -7.618 -3.329 1.110 1.00 0.00 C ATOM 347 C ALA A 26 -7.825 -2.614 -0.220 1.00 0.00 C ATOM 348 O ALA A 26 -8.715 -2.968 -0.994 1.00 0.00 O ATOM 349 CB ALA A 26 -6.682 -4.516 0.934 1.00 0.00 C ATOM 0 H ALA A 26 -9.537 -4.165 0.996 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.164 -2.622 1.805 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.737 -4.175 0.511 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.499 -4.982 1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.139 -5.243 0.262 1.00 0.00 H new ATOM 355 N ASP A 27 -7.000 -1.606 -0.480 1.00 0.00 N ATOM 356 CA ASP A 27 -7.093 -0.841 -1.718 1.00 0.00 C ATOM 357 C ASP A 27 -6.201 -1.446 -2.799 1.00 0.00 C ATOM 358 O ASP A 27 -6.521 -1.387 -3.987 1.00 0.00 O ATOM 359 CB ASP A 27 -6.701 0.617 -1.473 1.00 0.00 C ATOM 360 CG ASP A 27 -7.232 1.547 -2.545 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.466 1.601 -2.727 1.00 0.00 O ATOM 362 OD2 ASP A 27 -6.412 2.222 -3.202 1.00 0.00 O ATOM 0 H ASP A 27 -6.259 -1.299 0.150 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.127 -0.878 -2.062 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.080 0.934 -0.501 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.615 0.696 -1.433 1.00 0.00 H new ATOM 367 N LEU A 28 -5.081 -2.024 -2.379 1.00 0.00 N ATOM 368 CA LEU A 28 -4.142 -2.639 -3.310 1.00 0.00 C ATOM 369 C LEU A 28 -3.300 -3.703 -2.613 1.00 0.00 C ATOM 370 O LEU A 28 -3.020 -3.601 -1.418 1.00 0.00 O ATOM 371 CB LEU A 28 -3.231 -1.574 -3.924 1.00 0.00 C ATOM 372 CG LEU A 28 -2.299 -0.848 -2.954 1.00 0.00 C ATOM 373 CD1 LEU A 28 -0.968 -1.577 -2.847 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.086 0.593 -3.395 1.00 0.00 C ATOM 0 H LEU A 28 -4.801 -2.080 -1.400 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.717 -3.119 -4.102 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.623 -2.046 -4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.856 -0.832 -4.420 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.766 -0.840 -1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.317 -1.046 -2.152 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.137 -2.591 -2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.495 -1.617 -3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.420 1.094 -2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.641 0.607 -4.390 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.044 1.112 -3.419 1.00 0.00 H new ATOM 386 N ILE A 29 -2.900 -4.721 -3.367 1.00 0.00 N ATOM 387 CA ILE A 29 -2.087 -5.801 -2.822 1.00 0.00 C ATOM 388 C ILE A 29 -0.725 -5.863 -3.503 1.00 0.00 C ATOM 389 O ILE A 29 -0.610 -5.629 -4.707 1.00 0.00 O ATOM 390 CB ILE A 29 -2.788 -7.164 -2.975 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.133 -7.156 -2.245 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.898 -8.279 -2.445 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.011 -8.340 -2.583 1.00 0.00 C ATOM 0 H ILE A 29 -3.126 -4.821 -4.357 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.950 -5.588 -1.762 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.972 -7.344 -4.034 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.954 -7.142 -1.170 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.665 -6.237 -2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.407 -9.236 -2.560 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.963 -8.295 -3.005 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.686 -8.105 -1.390 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.947 -8.268 -2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.221 -8.344 -3.653 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.498 -9.263 -2.311 1.00 0.00 H new ATOM 405 N LEU A 30 0.305 -6.180 -2.727 1.00 0.00 N ATOM 406 CA LEU A 30 1.661 -6.275 -3.256 1.00 0.00 C ATOM 407 C LEU A 30 1.999 -7.714 -3.634 1.00 0.00 C ATOM 408 O LEU A 30 1.417 -8.669 -3.120 1.00 0.00 O ATOM 409 CB LEU A 30 2.668 -5.755 -2.229 1.00 0.00 C ATOM 410 CG LEU A 30 2.716 -4.238 -2.043 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.740 -3.862 -0.984 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.032 -3.549 -3.362 1.00 0.00 C ATOM 0 H LEU A 30 0.227 -6.376 -1.729 1.00 0.00 H new ATOM 0 HA LEU A 30 1.718 -5.660 -4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.442 -6.212 -1.265 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.662 -6.097 -2.519 1.00 0.00 H new ATOM 0 HG LEU A 30 1.736 -3.901 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.760 -2.779 -0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.470 -4.326 -0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.726 -4.212 -1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.062 -2.470 -3.211 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.000 -3.891 -3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.261 -3.791 -4.093 1.00 0.00 H new ATOM 424 N PRO A 31 2.964 -7.874 -4.552 1.00 0.00 N ATOM 425 CA PRO A 31 3.403 -9.193 -5.017 1.00 0.00 C ATOM 426 C PRO A 31 4.163 -9.963 -3.942 1.00 0.00 C ATOM 427 O PRO A 31 4.643 -11.071 -4.180 1.00 0.00 O ATOM 428 CB PRO A 31 4.326 -8.865 -6.193 1.00 0.00 C ATOM 429 CG PRO A 31 4.822 -7.489 -5.913 1.00 0.00 C ATOM 430 CD PRO A 31 3.700 -6.780 -5.207 1.00 0.00 C ATOM 0 HA PRO A 31 2.561 -9.832 -5.283 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.149 -9.576 -6.261 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.790 -8.907 -7.141 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.718 -7.516 -5.293 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.089 -6.975 -6.836 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.074 -6.057 -4.482 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.068 -6.232 -5.906 1.00 0.00 H new ATOM 438 N CYS A 32 4.268 -9.369 -2.758 1.00 0.00 N ATOM 439 CA CYS A 32 4.969 -9.998 -1.645 1.00 0.00 C ATOM 440 C CYS A 32 4.011 -10.293 -0.495 1.00 0.00 C ATOM 441 O CYS A 32 4.432 -10.472 0.647 1.00 0.00 O ATOM 442 CB CYS A 32 6.107 -9.099 -1.158 1.00 0.00 C ATOM 443 SG CYS A 32 5.616 -7.368 -0.871 1.00 0.00 S ATOM 0 H CYS A 32 3.876 -8.452 -2.545 1.00 0.00 H new ATOM 0 HA CYS A 32 5.386 -10.941 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.509 -9.510 -0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.912 -9.120 -1.892 1.00 0.00 H new ATOM 0 HG CYS A 32 5.366 -7.192 0.392 1.00 0.00 H new ATOM 448 N ALA A 33 2.720 -10.341 -0.806 1.00 0.00 N ATOM 449 CA ALA A 33 1.702 -10.616 0.201 1.00 0.00 C ATOM 450 C ALA A 33 1.572 -9.456 1.182 1.00 0.00 C ATOM 451 O ALA A 33 1.581 -9.654 2.397 1.00 0.00 O ATOM 452 CB ALA A 33 2.028 -11.904 0.943 1.00 0.00 C ATOM 0 H ALA A 33 2.354 -10.193 -1.747 1.00 0.00 H new ATOM 0 HA ALA A 33 0.746 -10.735 -0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.260 -12.097 1.692 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.062 -12.733 0.236 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.996 -11.806 1.434 1.00 0.00 H new ATOM 458 N HIS A 34 1.451 -8.245 0.647 1.00 0.00 N ATOM 459 CA HIS A 34 1.320 -7.053 1.476 1.00 0.00 C ATOM 460 C HIS A 34 0.317 -6.076 0.868 1.00 0.00 C ATOM 461 O HIS A 34 0.561 -5.500 -0.192 1.00 0.00 O ATOM 462 CB HIS A 34 2.677 -6.370 1.643 1.00 0.00 C ATOM 463 CG HIS A 34 3.600 -7.091 2.577 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.972 -6.973 2.519 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.339 -7.941 3.597 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.516 -7.721 3.463 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.547 -8.319 4.131 1.00 0.00 N ATOM 0 H HIS A 34 1.441 -8.064 -0.357 1.00 0.00 H new ATOM 0 HA HIS A 34 0.954 -7.361 2.455 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.155 -6.286 0.667 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.521 -5.356 2.010 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.363 -8.262 3.929 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.574 -7.825 3.655 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.674 -8.958 4.916 1.00 0.00 H new ATOM 475 N SER A 35 -0.812 -5.896 1.546 1.00 0.00 N ATOM 476 CA SER A 35 -1.853 -4.993 1.071 1.00 0.00 C ATOM 477 C SER A 35 -1.899 -3.724 1.916 1.00 0.00 C ATOM 478 O SER A 35 -1.361 -3.681 3.022 1.00 0.00 O ATOM 479 CB SER A 35 -3.215 -5.690 1.102 1.00 0.00 C ATOM 480 OG SER A 35 -4.117 -5.089 0.189 1.00 0.00 O ATOM 0 H SER A 35 -1.029 -6.364 2.426 1.00 0.00 H new ATOM 0 HA SER A 35 -1.618 -4.716 0.043 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.093 -6.745 0.856 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.628 -5.643 2.110 1.00 0.00 H new ATOM 0 HG SER A 35 -3.635 -4.447 -0.372 1.00 0.00 H new ATOM 486 N PHE A 36 -2.546 -2.691 1.386 1.00 0.00 N ATOM 487 CA PHE A 36 -2.662 -1.419 2.089 1.00 0.00 C ATOM 488 C PHE A 36 -3.976 -0.724 1.744 1.00 0.00 C ATOM 489 O PHE A 36 -4.245 -0.423 0.580 1.00 0.00 O ATOM 490 CB PHE A 36 -1.484 -0.509 1.739 1.00 0.00 C ATOM 491 CG PHE A 36 -0.147 -1.183 1.867 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.223 -2.189 0.989 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.739 -0.810 2.865 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.452 -2.811 1.103 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.969 -1.429 2.983 1.00 0.00 C ATOM 496 CZ PHE A 36 2.326 -2.431 2.102 1.00 0.00 C ATOM 0 H PHE A 36 -2.998 -2.710 0.472 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.649 -1.622 3.160 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.604 -0.149 0.717 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.505 0.365 2.389 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.457 -2.491 0.206 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.466 -0.028 3.558 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.728 -3.593 0.412 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.651 -1.129 3.765 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.286 -2.916 2.194 1.00 0.00 H new ATOM 506 N CYS A 37 -4.791 -0.473 2.762 1.00 0.00 N ATOM 507 CA CYS A 37 -6.078 0.185 2.569 1.00 0.00 C ATOM 508 C CYS A 37 -5.888 1.657 2.211 1.00 0.00 C ATOM 509 O CYS A 37 -4.820 2.226 2.435 1.00 0.00 O ATOM 510 CB CYS A 37 -6.933 0.062 3.832 1.00 0.00 C ATOM 511 SG CYS A 37 -6.286 0.988 5.261 1.00 0.00 S ATOM 0 H CYS A 37 -4.583 -0.716 3.731 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.590 -0.309 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.941 0.413 3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.014 -0.991 4.102 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.292 0.223 6.312 1.00 0.00 H new ATOM 516 N GLN A 38 -6.931 2.264 1.655 1.00 0.00 N ATOM 517 CA GLN A 38 -6.879 3.669 1.267 1.00 0.00 C ATOM 518 C GLN A 38 -6.335 4.528 2.404 1.00 0.00 C ATOM 519 O GLN A 38 -5.409 5.316 2.213 1.00 0.00 O ATOM 520 CB GLN A 38 -8.269 4.160 0.860 1.00 0.00 C ATOM 521 CG GLN A 38 -8.641 3.814 -0.573 1.00 0.00 C ATOM 522 CD GLN A 38 -8.151 4.848 -1.568 1.00 0.00 C ATOM 523 OE1 GLN A 38 -8.912 5.707 -2.013 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.874 4.770 -1.922 1.00 0.00 N ATOM 0 H GLN A 38 -7.822 1.806 1.463 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.206 3.759 0.414 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.009 3.728 1.533 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.315 5.242 0.988 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.221 2.841 -0.829 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.724 3.724 -0.652 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.279 4.041 -1.528 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.488 5.439 -2.588 1.00 0.00 H new ATOM 533 N LYS A 39 -6.919 4.372 3.587 1.00 0.00 N ATOM 534 CA LYS A 39 -6.493 5.133 4.757 1.00 0.00 C ATOM 535 C LYS A 39 -4.972 5.152 4.869 1.00 0.00 C ATOM 536 O LYS A 39 -4.346 6.207 4.768 1.00 0.00 O ATOM 537 CB LYS A 39 -7.102 4.536 6.028 1.00 0.00 C ATOM 538 CG LYS A 39 -8.452 5.128 6.392 1.00 0.00 C ATOM 539 CD LYS A 39 -9.257 4.183 7.269 1.00 0.00 C ATOM 540 CE LYS A 39 -10.216 4.943 8.172 1.00 0.00 C ATOM 541 NZ LYS A 39 -11.345 5.539 7.406 1.00 0.00 N ATOM 0 H LYS A 39 -7.689 3.726 3.762 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.844 6.158 4.641 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.210 3.459 5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.412 4.689 6.858 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.307 6.074 6.913 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.011 5.347 5.483 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -9.818 3.491 6.641 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.580 3.584 7.878 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -10.609 4.269 8.933 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.675 5.732 8.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.976 6.048 8.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.972 6.202 6.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.877 4.784 6.928 1.00 0.00 H new ATOM 555 N CYS A 40 -4.384 3.979 5.077 1.00 0.00 N ATOM 556 CA CYS A 40 -2.936 3.861 5.203 1.00 0.00 C ATOM 557 C CYS A 40 -2.233 4.514 4.016 1.00 0.00 C ATOM 558 O CYS A 40 -1.489 5.481 4.178 1.00 0.00 O ATOM 559 CB CYS A 40 -2.530 2.389 5.304 1.00 0.00 C ATOM 560 SG CYS A 40 -3.109 1.561 6.819 1.00 0.00 S ATOM 0 H CYS A 40 -4.888 3.096 5.162 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.631 4.378 6.113 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.922 1.855 4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.443 2.319 5.257 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.337 1.166 6.655 1.00 0.00 H new ATOM 565 N ILE A 41 -2.473 3.977 2.825 1.00 0.00 N ATOM 566 CA ILE A 41 -1.864 4.508 1.611 1.00 0.00 C ATOM 567 C ILE A 41 -1.910 6.032 1.595 1.00 0.00 C ATOM 568 O ILE A 41 -0.957 6.688 1.172 1.00 0.00 O ATOM 569 CB ILE A 41 -2.564 3.970 0.349 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.468 2.444 0.297 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.951 4.588 -0.899 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.505 1.804 -0.598 1.00 0.00 C ATOM 0 H ILE A 41 -3.085 3.175 2.674 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.825 4.179 1.608 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.617 4.247 0.389 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.475 2.162 -0.052 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.576 2.047 1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.456 4.199 -1.783 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.066 5.671 -0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.891 4.337 -0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.377 0.722 -0.587 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.502 2.056 -0.237 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.384 2.173 -1.617 1.00 0.00 H new ATOM 584 N ASP A 42 -3.023 6.590 2.058 1.00 0.00 N ATOM 585 CA ASP A 42 -3.193 8.038 2.099 1.00 0.00 C ATOM 586 C ASP A 42 -2.265 8.664 3.135 1.00 0.00 C ATOM 587 O ASP A 42 -1.548 9.622 2.843 1.00 0.00 O ATOM 588 CB ASP A 42 -4.647 8.393 2.416 1.00 0.00 C ATOM 589 CG ASP A 42 -4.906 9.885 2.346 1.00 0.00 C ATOM 590 OD1 ASP A 42 -5.077 10.405 1.224 1.00 0.00 O ATOM 591 OD2 ASP A 42 -4.938 10.533 3.414 1.00 0.00 O ATOM 0 H ASP A 42 -3.821 6.062 2.410 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.935 8.438 1.118 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.305 7.880 1.715 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.898 8.030 3.413 1.00 0.00 H new ATOM 596 N LYS A 43 -2.285 8.119 4.346 1.00 0.00 N ATOM 597 CA LYS A 43 -1.446 8.623 5.427 1.00 0.00 C ATOM 598 C LYS A 43 0.030 8.554 5.047 1.00 0.00 C ATOM 599 O LYS A 43 0.746 9.553 5.119 1.00 0.00 O ATOM 600 CB LYS A 43 -1.692 7.823 6.707 1.00 0.00 C ATOM 601 CG LYS A 43 -3.107 7.952 7.243 1.00 0.00 C ATOM 602 CD LYS A 43 -3.231 9.112 8.216 1.00 0.00 C ATOM 603 CE LYS A 43 -4.570 9.094 8.938 1.00 0.00 C ATOM 604 NZ LYS A 43 -4.796 10.341 9.719 1.00 0.00 N ATOM 0 H LYS A 43 -2.874 7.327 4.604 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.710 9.666 5.602 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.480 6.771 6.514 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.991 8.154 7.473 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.799 8.096 6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.394 7.026 7.741 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.423 9.064 8.946 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.119 10.053 7.678 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.373 8.970 8.211 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.610 8.234 9.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.719 10.289 10.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.044 10.446 10.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.783 11.160 9.078 1.00 0.00 H new ATOM 744 N CYS A 51 7.979 -1.229 -1.134 1.00 0.00 N ATOM 745 CA CYS A 51 7.232 -1.833 -0.038 1.00 0.00 C ATOM 746 C CYS A 51 7.828 -1.439 1.310 1.00 0.00 C ATOM 747 O CYS A 51 8.994 -1.703 1.602 1.00 0.00 O ATOM 748 CB CYS A 51 7.222 -3.356 -0.178 1.00 0.00 C ATOM 749 SG CYS A 51 6.196 -4.211 1.061 1.00 0.00 S ATOM 0 HA CYS A 51 6.207 -1.464 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.862 -3.616 -1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.245 -3.724 -0.103 1.00 0.00 H new ATOM 0 HG CYS A 51 6.797 -5.297 1.447 1.00 0.00 H new ATOM 754 N PRO A 52 7.009 -0.791 2.152 1.00 0.00 N ATOM 755 CA PRO A 52 7.433 -0.347 3.483 1.00 0.00 C ATOM 756 C PRO A 52 7.655 -1.514 4.440 1.00 0.00 C ATOM 757 O PRO A 52 8.684 -1.590 5.112 1.00 0.00 O ATOM 758 CB PRO A 52 6.263 0.518 3.958 1.00 0.00 C ATOM 759 CG PRO A 52 5.083 0.005 3.207 1.00 0.00 C ATOM 760 CD PRO A 52 5.606 -0.443 1.870 1.00 0.00 C ATOM 0 HA PRO A 52 8.386 0.181 3.452 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.116 0.429 5.034 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.439 1.573 3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.611 -0.822 3.738 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.327 0.782 3.090 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.049 -1.298 1.487 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.530 0.348 1.123 1.00 0.00 H new ATOM 768 N ILE A 53 6.684 -2.419 4.496 1.00 0.00 N ATOM 769 CA ILE A 53 6.776 -3.583 5.370 1.00 0.00 C ATOM 770 C ILE A 53 8.085 -4.333 5.152 1.00 0.00 C ATOM 771 O ILE A 53 8.808 -4.632 6.103 1.00 0.00 O ATOM 772 CB ILE A 53 5.599 -4.550 5.143 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.269 -3.838 5.393 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.732 -5.767 6.048 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.063 -4.632 4.941 1.00 0.00 C ATOM 0 H ILE A 53 5.825 -2.369 3.948 1.00 0.00 H new ATOM 0 HA ILE A 53 6.740 -3.212 6.394 1.00 0.00 H new ATOM 0 HB ILE A 53 5.620 -4.887 4.107 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.175 -3.625 6.458 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.277 -2.879 4.875 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.893 -6.441 5.876 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.665 -6.285 5.826 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.733 -5.447 7.090 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.155 -4.066 5.150 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.134 -4.823 3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.030 -5.580 5.477 1.00 0.00 H new ATOM 787 N CYS A 54 8.387 -4.632 3.893 1.00 0.00 N ATOM 788 CA CYS A 54 9.610 -5.346 3.548 1.00 0.00 C ATOM 789 C CYS A 54 10.836 -4.464 3.770 1.00 0.00 C ATOM 790 O CYS A 54 11.870 -4.930 4.248 1.00 0.00 O ATOM 791 CB CYS A 54 9.561 -5.812 2.092 1.00 0.00 C ATOM 792 SG CYS A 54 8.351 -7.136 1.775 1.00 0.00 S ATOM 0 H CYS A 54 7.801 -4.390 3.094 1.00 0.00 H new ATOM 0 HA CYS A 54 9.688 -6.217 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.324 -4.959 1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.551 -6.162 1.800 1.00 0.00 H new ATOM 0 HG CYS A 54 8.382 -7.460 0.516 1.00 0.00 H new ATOM 797 N ARG A 55 10.710 -3.188 3.420 1.00 0.00 N ATOM 798 CA ARG A 55 11.807 -2.241 3.580 1.00 0.00 C ATOM 799 C ARG A 55 12.286 -2.203 5.028 1.00 0.00 C ATOM 800 O ARG A 55 13.426 -1.828 5.307 1.00 0.00 O ATOM 801 CB ARG A 55 11.370 -0.843 3.139 1.00 0.00 C ATOM 802 CG ARG A 55 12.464 0.205 3.263 1.00 0.00 C ATOM 803 CD ARG A 55 12.436 0.882 4.624 1.00 0.00 C ATOM 804 NE ARG A 55 13.635 1.681 4.863 1.00 0.00 N ATOM 805 CZ ARG A 55 13.817 2.900 4.368 1.00 0.00 C ATOM 806 NH1 ARG A 55 12.882 3.458 3.611 1.00 0.00 N ATOM 807 NH2 ARG A 55 14.936 3.564 4.630 1.00 0.00 N ATOM 0 H ARG A 55 9.860 -2.787 3.024 1.00 0.00 H new ATOM 0 HA ARG A 55 12.634 -2.571 2.951 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.036 -0.886 2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.513 -0.534 3.737 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.436 -0.263 3.108 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.342 0.954 2.480 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.555 1.520 4.693 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.343 0.126 5.403 1.00 0.00 H new ATOM 0 HE ARG A 55 14.373 1.281 5.442 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.021 2.951 3.408 1.00 0.00 H new ATOM 0 HH12 ARG A 55 13.024 4.394 3.232 1.00 0.00 H new ATOM 0 HH21 ARG A 55 15.657 3.138 5.212 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.075 4.500 4.249 1.00 0.00 H new