USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=11 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 153:sc= -0.163 USER MOD Set 1.2: A 21 CYS SG : rot -45:sc= 1.43 USER MOD Set 1.3: A 37 CYS SG : rot -131:sc= 1.37 USER MOD Set 1.4: A 40 CYS SG : rot 85:sc= 0.516 USER MOD Set 2.1: A 32 CYS SG : rot 107:sc= -0.159 USER MOD Set 2.2: A 34 HIS : no HD1:sc= -0.372 K(o=-1.1,f=-2.3) USER MOD Set 2.3: A 51 CYS SG : rot 145:sc= -0.284 USER MOD Set 2.4: A 54 CYS SG : rot 72:sc= -0.287 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0359 USER MOD Single : A 38 GLN : amide:sc= 0.0125 X(o=0.012,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 159:sc= -0.0761 (180deg=-0.377) USER MOD Single : A 43 LYS NZ :NH3+ 152:sc= -0.123 (180deg=-0.695) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -9.992 -9.390 0.657 1.00 0.00 N ATOM 206 CA GLU A 16 -8.715 -8.749 0.946 1.00 0.00 C ATOM 207 C GLU A 16 -8.812 -7.884 2.200 1.00 0.00 C ATOM 208 O GLU A 16 -9.905 -7.520 2.631 1.00 0.00 O ATOM 209 CB GLU A 16 -8.267 -7.895 -0.242 1.00 0.00 C ATOM 210 CG GLU A 16 -8.204 -8.662 -1.553 1.00 0.00 C ATOM 211 CD GLU A 16 -9.538 -8.697 -2.272 1.00 0.00 C ATOM 212 OE1 GLU A 16 -10.175 -7.630 -2.393 1.00 0.00 O ATOM 213 OE2 GLU A 16 -9.946 -9.792 -2.713 1.00 0.00 O ATOM 0 HA GLU A 16 -7.976 -9.531 1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.953 -7.055 -0.354 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.284 -7.477 -0.028 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.457 -8.204 -2.202 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.874 -9.682 -1.357 1.00 0.00 H new ATOM 220 N GLU A 17 -7.660 -7.561 2.779 1.00 0.00 N ATOM 221 CA GLU A 17 -7.615 -6.741 3.984 1.00 0.00 C ATOM 222 C GLU A 17 -6.237 -6.109 4.161 1.00 0.00 C ATOM 223 O GLU A 17 -5.218 -6.707 3.813 1.00 0.00 O ATOM 224 CB GLU A 17 -7.965 -7.581 5.213 1.00 0.00 C ATOM 225 CG GLU A 17 -9.416 -8.031 5.250 1.00 0.00 C ATOM 226 CD GLU A 17 -9.846 -8.504 6.625 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.588 -9.680 6.955 1.00 0.00 O ATOM 228 OE2 GLU A 17 -10.440 -7.698 7.371 1.00 0.00 O ATOM 0 H GLU A 17 -6.746 -7.854 2.434 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.350 -5.943 3.877 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.320 -8.460 5.238 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.750 -7.002 6.111 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.056 -7.206 4.937 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.561 -8.837 4.531 1.00 0.00 H new ATOM 235 N CYS A 18 -6.214 -4.897 4.706 1.00 0.00 N ATOM 236 CA CYS A 18 -4.963 -4.183 4.930 1.00 0.00 C ATOM 237 C CYS A 18 -4.051 -4.964 5.871 1.00 0.00 C ATOM 238 O CYS A 18 -4.510 -5.824 6.624 1.00 0.00 O ATOM 239 CB CYS A 18 -5.241 -2.794 5.507 1.00 0.00 C ATOM 240 SG CYS A 18 -3.742 -1.861 5.954 1.00 0.00 S ATOM 0 H CYS A 18 -7.048 -4.389 5.001 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.458 -4.076 3.970 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.811 -2.217 4.779 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.868 -2.899 6.392 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.985 -0.586 5.877 1.00 0.00 H new ATOM 245 N CYS A 19 -2.759 -4.659 5.824 1.00 0.00 N ATOM 246 CA CYS A 19 -1.783 -5.332 6.672 1.00 0.00 C ATOM 247 C CYS A 19 -1.518 -4.528 7.941 1.00 0.00 C ATOM 248 O CYS A 19 -1.483 -5.080 9.041 1.00 0.00 O ATOM 249 CB CYS A 19 -0.475 -5.548 5.908 1.00 0.00 C ATOM 250 SG CYS A 19 0.599 -6.813 6.626 1.00 0.00 S ATOM 0 H CYS A 19 -2.363 -3.950 5.207 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.193 -6.301 6.957 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.709 -5.826 4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.070 -4.605 5.867 1.00 0.00 H new ATOM 0 HG CYS A 19 1.678 -6.924 5.909 1.00 0.00 H new ATOM 256 N ILE A 20 -1.331 -3.223 7.779 1.00 0.00 N ATOM 257 CA ILE A 20 -1.069 -2.343 8.912 1.00 0.00 C ATOM 258 C ILE A 20 -2.234 -2.352 9.895 1.00 0.00 C ATOM 259 O ILE A 20 -2.147 -2.940 10.973 1.00 0.00 O ATOM 260 CB ILE A 20 -0.810 -0.896 8.452 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.396 -0.844 7.513 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.591 0.010 9.655 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.543 0.477 6.791 1.00 0.00 C ATOM 0 H ILE A 20 -1.356 -2.751 6.875 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.176 -2.723 9.408 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.685 -0.541 7.908 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.302 -1.038 8.087 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.308 -1.643 6.777 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.409 1.029 9.314 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.477 -0.008 10.290 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.270 -0.342 10.223 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.419 0.442 6.143 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.347 0.664 6.189 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.663 1.279 7.520 1.00 0.00 H new ATOM 275 N CYS A 21 -3.326 -1.696 9.516 1.00 0.00 N ATOM 276 CA CYS A 21 -4.511 -1.629 10.364 1.00 0.00 C ATOM 277 C CYS A 21 -5.333 -2.909 10.253 1.00 0.00 C ATOM 278 O CYS A 21 -5.955 -3.345 11.220 1.00 0.00 O ATOM 279 CB CYS A 21 -5.370 -0.423 9.979 1.00 0.00 C ATOM 280 SG CYS A 21 -6.156 -0.562 8.341 1.00 0.00 S ATOM 0 H CYS A 21 -3.415 -1.203 8.627 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.182 -1.519 11.397 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.146 -0.288 10.732 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.749 0.473 9.997 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.289 -1.005 7.480 1.00 0.00 H new ATOM 285 N MET A 22 -5.329 -3.507 9.066 1.00 0.00 N ATOM 286 CA MET A 22 -6.073 -4.739 8.828 1.00 0.00 C ATOM 287 C MET A 22 -7.429 -4.697 9.525 1.00 0.00 C ATOM 288 O MET A 22 -7.909 -5.712 10.030 1.00 0.00 O ATOM 289 CB MET A 22 -5.272 -5.946 9.318 1.00 0.00 C ATOM 290 CG MET A 22 -5.009 -5.935 10.815 1.00 0.00 C ATOM 291 SD MET A 22 -4.619 -7.571 11.465 1.00 0.00 S ATOM 292 CE MET A 22 -2.851 -7.424 11.714 1.00 0.00 C ATOM 0 H MET A 22 -4.819 -3.159 8.254 1.00 0.00 H new ATOM 0 HA MET A 22 -6.238 -4.833 7.755 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.810 -6.858 9.059 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.319 -5.977 8.790 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.183 -5.257 11.030 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.886 -5.543 11.331 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.461 -8.360 12.114 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.366 -7.206 10.762 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.649 -6.616 12.417 1.00 0.00 H new ATOM 302 N ASP A 23 -8.041 -3.519 9.549 1.00 0.00 N ATOM 303 CA ASP A 23 -9.343 -3.346 10.183 1.00 0.00 C ATOM 304 C ASP A 23 -10.469 -3.707 9.220 1.00 0.00 C ATOM 305 O ASP A 23 -11.325 -4.534 9.531 1.00 0.00 O ATOM 306 CB ASP A 23 -9.511 -1.904 10.666 1.00 0.00 C ATOM 307 CG ASP A 23 -10.963 -1.468 10.693 1.00 0.00 C ATOM 308 OD1 ASP A 23 -11.738 -2.033 11.492 1.00 0.00 O ATOM 309 OD2 ASP A 23 -11.323 -0.561 9.914 1.00 0.00 O ATOM 0 H ASP A 23 -7.657 -2.669 9.137 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.394 -4.017 11.041 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.087 -1.807 11.665 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.947 -1.237 10.014 1.00 0.00 H new ATOM 314 N GLY A 24 -10.463 -3.079 8.048 1.00 0.00 N ATOM 315 CA GLY A 24 -11.490 -3.347 7.058 1.00 0.00 C ATOM 316 C GLY A 24 -10.978 -4.187 5.904 1.00 0.00 C ATOM 317 O GLY A 24 -10.611 -5.348 6.088 1.00 0.00 O ATOM 0 H GLY A 24 -9.766 -2.390 7.767 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.325 -3.861 7.535 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.875 -2.403 6.673 1.00 0.00 H new ATOM 321 N ARG A 25 -10.953 -3.600 4.712 1.00 0.00 N ATOM 322 CA ARG A 25 -10.485 -4.304 3.524 1.00 0.00 C ATOM 323 C ARG A 25 -9.246 -3.628 2.945 1.00 0.00 C ATOM 324 O ARG A 25 -8.837 -2.562 3.404 1.00 0.00 O ATOM 325 CB ARG A 25 -11.591 -4.358 2.468 1.00 0.00 C ATOM 326 CG ARG A 25 -12.787 -5.199 2.882 1.00 0.00 C ATOM 327 CD ARG A 25 -14.046 -4.782 2.137 1.00 0.00 C ATOM 328 NE ARG A 25 -14.728 -3.670 2.795 1.00 0.00 N ATOM 329 CZ ARG A 25 -15.552 -2.839 2.168 1.00 0.00 C ATOM 330 NH1 ARG A 25 -15.795 -2.992 0.874 1.00 0.00 N ATOM 331 NH2 ARG A 25 -16.135 -1.851 2.836 1.00 0.00 N ATOM 0 H ARG A 25 -11.251 -2.639 4.543 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.221 -5.321 3.815 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.927 -3.344 2.254 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.179 -4.759 1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.579 -6.251 2.686 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.949 -5.100 3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.786 -4.496 1.118 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.724 -5.633 2.066 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.562 -3.524 3.791 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.349 -3.750 0.357 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -16.429 -2.352 0.395 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -15.950 -1.730 3.832 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.768 -1.213 2.354 1.00 0.00 H new ATOM 345 N ALA A 26 -8.654 -4.255 1.934 1.00 0.00 N ATOM 346 CA ALA A 26 -7.463 -3.714 1.291 1.00 0.00 C ATOM 347 C ALA A 26 -7.804 -3.085 -0.056 1.00 0.00 C ATOM 348 O ALA A 26 -8.623 -3.613 -0.808 1.00 0.00 O ATOM 349 CB ALA A 26 -6.415 -4.803 1.117 1.00 0.00 C ATOM 0 H ALA A 26 -8.980 -5.139 1.542 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.056 -2.934 1.934 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.531 -4.384 0.636 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.141 -5.203 2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.821 -5.603 0.498 1.00 0.00 H new ATOM 355 N ASP A 27 -7.172 -1.956 -0.353 1.00 0.00 N ATOM 356 CA ASP A 27 -7.408 -1.255 -1.611 1.00 0.00 C ATOM 357 C ASP A 27 -6.549 -1.839 -2.728 1.00 0.00 C ATOM 358 O ASP A 27 -6.985 -1.933 -3.876 1.00 0.00 O ATOM 359 CB ASP A 27 -7.114 0.237 -1.451 1.00 0.00 C ATOM 360 CG ASP A 27 -7.275 1.001 -2.750 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.296 0.792 -3.439 1.00 0.00 O ATOM 362 OD2 ASP A 27 -6.381 1.809 -3.078 1.00 0.00 O ATOM 0 H ASP A 27 -6.492 -1.506 0.260 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.457 -1.384 -1.879 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.783 0.658 -0.700 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.097 0.366 -1.080 1.00 0.00 H new ATOM 367 N LEU A 28 -5.327 -2.229 -2.385 1.00 0.00 N ATOM 368 CA LEU A 28 -4.405 -2.804 -3.359 1.00 0.00 C ATOM 369 C LEU A 28 -3.584 -3.927 -2.735 1.00 0.00 C ATOM 370 O LEU A 28 -3.571 -4.096 -1.515 1.00 0.00 O ATOM 371 CB LEU A 28 -3.475 -1.722 -3.910 1.00 0.00 C ATOM 372 CG LEU A 28 -2.541 -1.060 -2.896 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.266 -1.873 -2.735 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.217 0.365 -3.320 1.00 0.00 C ATOM 0 H LEU A 28 -4.951 -2.158 -1.440 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.993 -3.221 -4.177 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.867 -2.162 -4.701 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.086 -0.946 -4.372 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.049 -1.024 -1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.614 -1.387 -2.010 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.515 -2.875 -2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.754 -1.941 -3.695 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.551 0.820 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.729 0.353 -4.295 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.138 0.944 -3.383 1.00 0.00 H new ATOM 386 N ILE A 29 -2.898 -4.691 -3.579 1.00 0.00 N ATOM 387 CA ILE A 29 -2.071 -5.796 -3.110 1.00 0.00 C ATOM 388 C ILE A 29 -0.704 -5.784 -3.784 1.00 0.00 C ATOM 389 O ILE A 29 -0.598 -5.588 -4.995 1.00 0.00 O ATOM 390 CB ILE A 29 -2.747 -7.155 -3.370 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.179 -7.149 -2.829 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.941 -8.278 -2.735 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.071 -8.189 -3.470 1.00 0.00 C ATOM 0 H ILE A 29 -2.899 -4.565 -4.591 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.945 -5.662 -2.036 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.785 -7.325 -4.446 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.153 -7.318 -1.753 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.614 -6.162 -2.986 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.432 -9.232 -2.928 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.938 -8.293 -3.162 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.874 -8.115 -1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.070 -8.127 -3.039 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.127 -8.008 -4.543 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.659 -9.182 -3.291 1.00 0.00 H new ATOM 405 N LEU A 30 0.342 -5.996 -2.992 1.00 0.00 N ATOM 406 CA LEU A 30 1.705 -6.012 -3.512 1.00 0.00 C ATOM 407 C LEU A 30 2.132 -7.430 -3.876 1.00 0.00 C ATOM 408 O LEU A 30 1.579 -8.416 -3.389 1.00 0.00 O ATOM 409 CB LEU A 30 2.671 -5.425 -2.482 1.00 0.00 C ATOM 410 CG LEU A 30 2.749 -3.899 -2.428 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.625 -3.450 -1.268 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.277 -3.345 -3.743 1.00 0.00 C ATOM 0 H LEU A 30 0.272 -6.159 -1.988 1.00 0.00 H new ATOM 0 HA LEU A 30 1.731 -5.402 -4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.384 -5.789 -1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.669 -5.813 -2.687 1.00 0.00 H new ATOM 0 HG LEU A 30 1.744 -3.508 -2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.669 -2.361 -1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.204 -3.816 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.631 -3.851 -1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.326 -2.258 -3.686 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.274 -3.744 -3.932 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.610 -3.636 -4.554 1.00 0.00 H new ATOM 424 N PRO A 31 3.141 -7.538 -4.753 1.00 0.00 N ATOM 425 CA PRO A 31 3.667 -8.831 -5.200 1.00 0.00 C ATOM 426 C PRO A 31 4.419 -9.564 -4.095 1.00 0.00 C ATOM 427 O PRO A 31 4.978 -10.639 -4.318 1.00 0.00 O ATOM 428 CB PRO A 31 4.621 -8.452 -6.336 1.00 0.00 C ATOM 429 CG PRO A 31 5.034 -7.053 -6.033 1.00 0.00 C ATOM 430 CD PRO A 31 3.848 -6.405 -5.374 1.00 0.00 C ATOM 0 HA PRO A 31 2.872 -9.512 -5.502 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.481 -9.120 -6.370 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.128 -8.518 -7.306 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.903 -7.036 -5.376 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.313 -6.522 -6.943 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.154 -5.667 -4.632 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.219 -5.887 -6.098 1.00 0.00 H new ATOM 438 N CYS A 32 4.430 -8.978 -2.903 1.00 0.00 N ATOM 439 CA CYS A 32 5.113 -9.575 -1.762 1.00 0.00 C ATOM 440 C CYS A 32 4.109 -10.059 -0.719 1.00 0.00 C ATOM 441 O CYS A 32 4.474 -10.351 0.419 1.00 0.00 O ATOM 442 CB CYS A 32 6.074 -8.566 -1.131 1.00 0.00 C ATOM 443 SG CYS A 32 5.355 -6.912 -0.878 1.00 0.00 S ATOM 0 H CYS A 32 3.973 -8.089 -2.702 1.00 0.00 H new ATOM 0 HA CYS A 32 5.682 -10.434 -2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.412 -8.954 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.955 -8.474 -1.766 1.00 0.00 H new ATOM 0 HG CYS A 32 5.121 -6.730 0.388 1.00 0.00 H new ATOM 448 N ALA A 33 2.844 -10.142 -1.118 1.00 0.00 N ATOM 449 CA ALA A 33 1.789 -10.593 -0.219 1.00 0.00 C ATOM 450 C ALA A 33 1.493 -9.546 0.850 1.00 0.00 C ATOM 451 O ALA A 33 1.127 -9.881 1.977 1.00 0.00 O ATOM 452 CB ALA A 33 2.174 -11.915 0.427 1.00 0.00 C ATOM 0 H ALA A 33 2.525 -9.903 -2.057 1.00 0.00 H new ATOM 0 HA ALA A 33 0.883 -10.739 -0.808 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.377 -12.239 1.096 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.327 -12.667 -0.347 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.095 -11.787 0.996 1.00 0.00 H new ATOM 458 N HIS A 34 1.656 -8.277 0.489 1.00 0.00 N ATOM 459 CA HIS A 34 1.407 -7.180 1.419 1.00 0.00 C ATOM 460 C HIS A 34 0.396 -6.196 0.839 1.00 0.00 C ATOM 461 O HIS A 34 0.686 -5.491 -0.128 1.00 0.00 O ATOM 462 CB HIS A 34 2.712 -6.455 1.746 1.00 0.00 C ATOM 463 CG HIS A 34 3.652 -7.264 2.586 1.00 0.00 C ATOM 464 ND1 HIS A 34 5.023 -7.122 2.531 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.412 -8.226 3.507 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.585 -7.964 3.380 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.629 -8.645 3.985 1.00 0.00 N ATOM 0 H HIS A 34 1.959 -7.983 -0.439 1.00 0.00 H new ATOM 0 HA HIS A 34 0.994 -7.600 2.336 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.211 -6.184 0.815 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.481 -5.525 2.266 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.443 -8.595 3.810 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.646 -8.076 3.550 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.772 -9.366 4.693 1.00 0.00 H new ATOM 475 N SER A 35 -0.792 -6.155 1.434 1.00 0.00 N ATOM 476 CA SER A 35 -1.847 -5.260 0.974 1.00 0.00 C ATOM 477 C SER A 35 -1.982 -4.056 1.902 1.00 0.00 C ATOM 478 O SER A 35 -1.498 -4.073 3.034 1.00 0.00 O ATOM 479 CB SER A 35 -3.179 -6.008 0.893 1.00 0.00 C ATOM 480 OG SER A 35 -2.986 -7.350 0.481 1.00 0.00 O ATOM 0 H SER A 35 -1.048 -6.731 2.236 1.00 0.00 H new ATOM 0 HA SER A 35 -1.578 -4.902 -0.020 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.669 -5.990 1.866 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.842 -5.501 0.192 1.00 0.00 H new ATOM 0 HG SER A 35 -3.852 -7.807 0.439 1.00 0.00 H new ATOM 486 N PHE A 36 -2.644 -3.013 1.414 1.00 0.00 N ATOM 487 CA PHE A 36 -2.843 -1.799 2.197 1.00 0.00 C ATOM 488 C PHE A 36 -4.151 -1.113 1.815 1.00 0.00 C ATOM 489 O PHE A 36 -4.594 -1.191 0.669 1.00 0.00 O ATOM 490 CB PHE A 36 -1.670 -0.837 1.994 1.00 0.00 C ATOM 491 CG PHE A 36 -0.329 -1.466 2.242 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.147 -2.465 1.408 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.455 -1.058 3.308 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.381 -3.046 1.633 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.690 -1.635 3.538 1.00 0.00 C ATOM 496 CZ PHE A 36 2.153 -2.631 2.700 1.00 0.00 C ATOM 0 H PHE A 36 -3.052 -2.984 0.480 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.895 -2.080 3.249 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.699 -0.452 0.975 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.791 0.017 2.661 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.453 -2.794 0.572 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.098 -0.280 3.967 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.741 -3.823 0.975 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.293 -1.307 4.372 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.117 -3.084 2.879 1.00 0.00 H new ATOM 506 N CYS A 37 -4.765 -0.440 2.783 1.00 0.00 N ATOM 507 CA CYS A 37 -6.022 0.260 2.550 1.00 0.00 C ATOM 508 C CYS A 37 -5.770 1.703 2.122 1.00 0.00 C ATOM 509 O CYS A 37 -4.644 2.193 2.194 1.00 0.00 O ATOM 510 CB CYS A 37 -6.886 0.233 3.812 1.00 0.00 C ATOM 511 SG CYS A 37 -6.173 1.143 5.220 1.00 0.00 S ATOM 0 H CYS A 37 -4.412 -0.365 3.737 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.551 -0.251 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.864 0.654 3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.047 -0.804 4.107 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.214 0.397 6.284 1.00 0.00 H new ATOM 516 N GLN A 38 -6.827 2.376 1.679 1.00 0.00 N ATOM 517 CA GLN A 38 -6.720 3.762 1.240 1.00 0.00 C ATOM 518 C GLN A 38 -6.265 4.662 2.384 1.00 0.00 C ATOM 519 O GLN A 38 -5.391 5.511 2.210 1.00 0.00 O ATOM 520 CB GLN A 38 -8.063 4.251 0.695 1.00 0.00 C ATOM 521 CG GLN A 38 -8.083 5.736 0.369 1.00 0.00 C ATOM 522 CD GLN A 38 -7.411 6.053 -0.952 1.00 0.00 C ATOM 523 OE1 GLN A 38 -8.076 6.235 -1.973 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.085 6.121 -0.941 1.00 0.00 N ATOM 0 H GLN A 38 -7.767 1.984 1.615 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.974 3.809 0.446 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.308 3.687 -0.205 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.842 4.038 1.427 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.116 6.084 0.339 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.584 6.286 1.167 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.573 5.963 -0.073 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.578 6.331 -1.801 1.00 0.00 H new ATOM 533 N LYS A 39 -6.863 4.470 3.555 1.00 0.00 N ATOM 534 CA LYS A 39 -6.518 5.263 4.729 1.00 0.00 C ATOM 535 C LYS A 39 -5.007 5.303 4.935 1.00 0.00 C ATOM 536 O LYS A 39 -4.393 6.369 4.898 1.00 0.00 O ATOM 537 CB LYS A 39 -7.199 4.690 5.975 1.00 0.00 C ATOM 538 CG LYS A 39 -8.656 5.095 6.112 1.00 0.00 C ATOM 539 CD LYS A 39 -9.187 4.804 7.506 1.00 0.00 C ATOM 540 CE LYS A 39 -8.752 5.868 8.501 1.00 0.00 C ATOM 541 NZ LYS A 39 -9.389 7.184 8.220 1.00 0.00 N ATOM 0 H LYS A 39 -7.589 3.772 3.716 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.871 6.281 4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.134 3.602 5.947 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.654 5.019 6.860 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.761 6.158 5.896 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.254 4.560 5.375 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.275 4.753 7.479 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.831 3.828 7.836 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.010 5.548 9.511 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.668 5.975 8.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.367 7.771 9.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.870 7.665 7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.376 7.036 7.927 1.00 0.00 H new ATOM 555 N CYS A 40 -4.414 4.134 5.152 1.00 0.00 N ATOM 556 CA CYS A 40 -2.975 4.034 5.363 1.00 0.00 C ATOM 557 C CYS A 40 -2.209 4.573 4.157 1.00 0.00 C ATOM 558 O CYS A 40 -1.498 5.573 4.257 1.00 0.00 O ATOM 559 CB CYS A 40 -2.576 2.581 5.625 1.00 0.00 C ATOM 560 SG CYS A 40 -3.273 1.884 7.157 1.00 0.00 S ATOM 0 H CYS A 40 -4.908 3.242 5.186 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.719 4.637 6.234 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.897 1.970 4.781 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.489 2.516 5.671 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.470 1.434 6.924 1.00 0.00 H new ATOM 565 N ILE A 41 -2.361 3.903 3.020 1.00 0.00 N ATOM 566 CA ILE A 41 -1.686 4.315 1.795 1.00 0.00 C ATOM 567 C ILE A 41 -1.692 5.833 1.648 1.00 0.00 C ATOM 568 O ILE A 41 -0.675 6.437 1.308 1.00 0.00 O ATOM 569 CB ILE A 41 -2.344 3.688 0.552 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.282 2.161 0.630 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.665 4.187 -0.715 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.217 1.468 -0.336 1.00 0.00 C ATOM 0 H ILE A 41 -2.945 3.073 2.921 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.657 3.963 1.868 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.391 3.989 0.523 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.261 1.836 0.431 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.524 1.847 1.645 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.141 3.735 -1.585 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.756 5.272 -0.774 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.610 3.912 -0.695 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.120 0.388 -0.225 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.244 1.763 -0.123 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.962 1.752 -1.357 1.00 0.00 H new ATOM 584 N ASP A 42 -2.843 6.443 1.909 1.00 0.00 N ATOM 585 CA ASP A 42 -2.980 7.891 1.809 1.00 0.00 C ATOM 586 C ASP A 42 -1.815 8.596 2.496 1.00 0.00 C ATOM 587 O ASP A 42 -1.068 9.343 1.864 1.00 0.00 O ATOM 588 CB ASP A 42 -4.303 8.343 2.430 1.00 0.00 C ATOM 589 CG ASP A 42 -4.521 9.838 2.303 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.124 10.409 1.267 1.00 0.00 O ATOM 591 OD2 ASP A 42 -5.088 10.437 3.242 1.00 0.00 O ATOM 0 H ASP A 42 -3.694 5.957 2.191 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.972 8.160 0.753 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.126 7.816 1.947 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.320 8.064 3.484 1.00 0.00 H new ATOM 596 N LYS A 43 -1.666 8.355 3.794 1.00 0.00 N ATOM 597 CA LYS A 43 -0.592 8.966 4.568 1.00 0.00 C ATOM 598 C LYS A 43 0.766 8.673 3.939 1.00 0.00 C ATOM 599 O LYS A 43 1.625 9.551 3.857 1.00 0.00 O ATOM 600 CB LYS A 43 -0.620 8.454 6.010 1.00 0.00 C ATOM 601 CG LYS A 43 0.126 9.347 6.987 1.00 0.00 C ATOM 602 CD LYS A 43 -0.097 8.909 8.425 1.00 0.00 C ATOM 603 CE LYS A 43 0.050 10.074 9.391 1.00 0.00 C ATOM 604 NZ LYS A 43 -0.977 11.125 9.153 1.00 0.00 N ATOM 0 H LYS A 43 -2.276 7.740 4.333 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.747 10.045 4.569 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.657 8.362 6.334 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.186 7.454 6.040 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.192 9.325 6.760 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.205 10.378 6.864 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.092 8.476 8.524 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.618 8.128 8.684 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.034 9.710 10.415 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.044 10.508 9.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.170 11.630 10.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.627 11.798 8.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.853 10.683 8.809 1.00 0.00 H new ATOM 744 N CYS A 51 7.857 -0.831 -0.623 1.00 0.00 N ATOM 745 CA CYS A 51 7.047 -1.475 0.404 1.00 0.00 C ATOM 746 C CYS A 51 7.546 -1.110 1.799 1.00 0.00 C ATOM 747 O CYS A 51 8.678 -1.410 2.179 1.00 0.00 O ATOM 748 CB CYS A 51 7.069 -2.994 0.223 1.00 0.00 C ATOM 749 SG CYS A 51 5.808 -3.878 1.196 1.00 0.00 S ATOM 0 HA CYS A 51 6.022 -1.119 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.926 -3.225 -0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.055 -3.368 0.501 1.00 0.00 H new ATOM 0 HG CYS A 51 5.373 -4.898 0.518 1.00 0.00 H new ATOM 754 N PRO A 52 6.681 -0.447 2.582 1.00 0.00 N ATOM 755 CA PRO A 52 7.011 -0.028 3.947 1.00 0.00 C ATOM 756 C PRO A 52 7.124 -1.209 4.905 1.00 0.00 C ATOM 757 O PRO A 52 7.625 -1.069 6.021 1.00 0.00 O ATOM 758 CB PRO A 52 5.832 0.867 4.338 1.00 0.00 C ATOM 759 CG PRO A 52 4.702 0.395 3.491 1.00 0.00 C ATOM 760 CD PRO A 52 5.316 -0.056 2.194 1.00 0.00 C ATOM 0 HA PRO A 52 7.978 0.472 3.997 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.598 0.773 5.398 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.054 1.918 4.152 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.167 -0.422 3.974 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.980 1.194 3.324 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.767 -0.891 1.758 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.322 0.743 1.453 1.00 0.00 H new ATOM 768 N ILE A 53 6.656 -2.371 4.462 1.00 0.00 N ATOM 769 CA ILE A 53 6.707 -3.576 5.280 1.00 0.00 C ATOM 770 C ILE A 53 8.042 -4.295 5.117 1.00 0.00 C ATOM 771 O ILE A 53 8.782 -4.480 6.084 1.00 0.00 O ATOM 772 CB ILE A 53 5.566 -4.548 4.922 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.210 -3.858 5.084 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.640 -5.794 5.791 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.856 -3.550 6.522 1.00 0.00 C ATOM 0 H ILE A 53 6.237 -2.503 3.541 1.00 0.00 H new ATOM 0 HA ILE A 53 6.592 -3.259 6.317 1.00 0.00 H new ATOM 0 HB ILE A 53 5.677 -4.849 3.880 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.213 -2.930 4.512 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.435 -4.493 4.656 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.828 -6.471 5.526 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.595 -6.293 5.630 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.550 -5.512 6.840 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.882 -3.062 6.560 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.820 -4.477 7.094 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.610 -2.889 6.949 1.00 0.00 H new ATOM 787 N CYS A 54 8.344 -4.699 3.888 1.00 0.00 N ATOM 788 CA CYS A 54 9.591 -5.397 3.597 1.00 0.00 C ATOM 789 C CYS A 54 10.795 -4.512 3.906 1.00 0.00 C ATOM 790 O CYS A 54 11.880 -5.007 4.210 1.00 0.00 O ATOM 791 CB CYS A 54 9.626 -5.831 2.130 1.00 0.00 C ATOM 792 SG CYS A 54 8.254 -6.926 1.646 1.00 0.00 S ATOM 0 H CYS A 54 7.742 -4.555 3.077 1.00 0.00 H new ATOM 0 HA CYS A 54 9.640 -6.281 4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.608 -4.943 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.570 -6.341 1.935 1.00 0.00 H new ATOM 0 HG CYS A 54 7.151 -6.240 1.589 1.00 0.00 H new ATOM 797 N ARG A 55 10.594 -3.200 3.827 1.00 0.00 N ATOM 798 CA ARG A 55 11.663 -2.246 4.097 1.00 0.00 C ATOM 799 C ARG A 55 12.406 -2.611 5.379 1.00 0.00 C ATOM 800 O ARG A 55 13.627 -2.474 5.462 1.00 0.00 O ATOM 801 CB ARG A 55 11.095 -0.830 4.209 1.00 0.00 C ATOM 802 CG ARG A 55 10.244 -0.612 5.449 1.00 0.00 C ATOM 803 CD ARG A 55 11.080 -0.118 6.619 1.00 0.00 C ATOM 804 NE ARG A 55 11.375 1.309 6.517 1.00 0.00 N ATOM 805 CZ ARG A 55 10.534 2.262 6.902 1.00 0.00 C ATOM 806 NH1 ARG A 55 9.352 1.943 7.411 1.00 0.00 N ATOM 807 NH2 ARG A 55 10.874 3.539 6.778 1.00 0.00 N ATOM 0 H ARG A 55 9.701 -2.774 3.578 1.00 0.00 H new ATOM 0 HA ARG A 55 12.368 -2.283 3.266 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.919 -0.116 4.214 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.495 -0.617 3.324 1.00 0.00 H new ATOM 0 HG2 ARG A 55 9.459 0.112 5.230 1.00 0.00 H new ATOM 0 HG3 ARG A 55 9.750 -1.545 5.721 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.550 -0.313 7.551 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.014 -0.679 6.660 1.00 0.00 H new ATOM 0 HE ARG A 55 12.276 1.589 6.129 1.00 0.00 H new ATOM 0 HH11 ARG A 55 9.086 0.963 7.508 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.709 2.678 7.706 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.782 3.789 6.387 1.00 0.00 H new ATOM 0 HH22 ARG A 55 10.227 4.270 7.074 1.00 0.00 H new