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 152:sc= 0.248 USER MOD Set 1.2: A 21 CYS SG : rot -46:sc= 1.24 USER MOD Set 1.3: A 37 CYS SG : rot -133:sc= 0.935 USER MOD Set 1.4: A 40 CYS SG : rot 87:sc= 0.378 USER MOD Set 2.1: A 32 CYS SG : rot 97:sc= 0.343 USER MOD Set 2.2: A 34 HIS : no HD1:sc= -3.49 K(o=-5.1,f=-7.1!) USER MOD Set 2.3: A 51 CYS SG : rot -170:sc= -1.98 USER MOD Set 2.4: A 54 CYS SG : rot 122:sc= 0 USER MOD Single : A 19 CYS SG : rot -170:sc= 0.00597 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 160:sc= -0.608 USER MOD Single : A 38 GLN :FLIP amide:sc= 0.495 F(o=-0.32,f=0.5) USER MOD Single : A 39 LYS NZ :NH3+ -111:sc= -0.33 (180deg=-1.79!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -9.313 -10.204 0.901 1.00 0.00 N ATOM 206 CA GLU A 16 -8.102 -9.754 1.576 1.00 0.00 C ATOM 207 C GLU A 16 -8.390 -8.543 2.459 1.00 0.00 C ATOM 208 O GLU A 16 -9.511 -8.036 2.487 1.00 0.00 O ATOM 209 CB GLU A 16 -7.019 -9.407 0.553 1.00 0.00 C ATOM 210 CG GLU A 16 -6.653 -10.563 -0.362 1.00 0.00 C ATOM 211 CD GLU A 16 -6.101 -11.755 0.396 1.00 0.00 C ATOM 212 OE1 GLU A 16 -5.602 -11.562 1.524 1.00 0.00 O ATOM 213 OE2 GLU A 16 -6.169 -12.881 -0.139 1.00 0.00 O ATOM 0 HA GLU A 16 -7.746 -10.567 2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.360 -8.568 -0.054 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.125 -9.076 1.081 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.535 -10.871 -0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.914 -10.226 -1.089 1.00 0.00 H new ATOM 220 N GLU A 17 -7.369 -8.085 3.178 1.00 0.00 N ATOM 221 CA GLU A 17 -7.514 -6.935 4.062 1.00 0.00 C ATOM 222 C GLU A 17 -6.156 -6.307 4.364 1.00 0.00 C ATOM 223 O GLU A 17 -5.128 -6.985 4.349 1.00 0.00 O ATOM 224 CB GLU A 17 -8.197 -7.349 5.367 1.00 0.00 C ATOM 225 CG GLU A 17 -7.373 -8.309 6.208 1.00 0.00 C ATOM 226 CD GLU A 17 -8.225 -9.145 7.143 1.00 0.00 C ATOM 227 OE1 GLU A 17 -8.927 -8.557 7.992 1.00 0.00 O ATOM 228 OE2 GLU A 17 -8.190 -10.388 7.025 1.00 0.00 O ATOM 0 H GLU A 17 -6.434 -8.493 3.165 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.133 -6.195 3.555 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.410 -6.456 5.955 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.155 -7.814 5.134 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.808 -8.969 5.550 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.647 -7.743 6.792 1.00 0.00 H new ATOM 235 N CYS A 18 -6.160 -5.006 4.637 1.00 0.00 N ATOM 236 CA CYS A 18 -4.930 -4.285 4.941 1.00 0.00 C ATOM 237 C CYS A 18 -4.059 -5.078 5.911 1.00 0.00 C ATOM 238 O CYS A 18 -4.534 -5.999 6.577 1.00 0.00 O ATOM 239 CB CYS A 18 -5.253 -2.912 5.535 1.00 0.00 C ATOM 240 SG CYS A 18 -3.786 -1.898 5.905 1.00 0.00 S ATOM 0 H CYS A 18 -7.002 -4.430 4.654 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.378 -4.151 4.011 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.891 -2.368 4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.826 -3.050 6.452 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.098 -0.638 5.824 1.00 0.00 H new ATOM 245 N CYS A 19 -2.784 -4.716 5.984 1.00 0.00 N ATOM 246 CA CYS A 19 -1.846 -5.394 6.872 1.00 0.00 C ATOM 247 C CYS A 19 -1.394 -4.467 7.996 1.00 0.00 C ATOM 248 O CYS A 19 -1.170 -4.908 9.124 1.00 0.00 O ATOM 249 CB CYS A 19 -0.632 -5.888 6.083 1.00 0.00 C ATOM 250 SG CYS A 19 -0.966 -7.324 5.037 1.00 0.00 S ATOM 0 H CYS A 19 -2.375 -3.957 5.439 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.356 -6.250 7.314 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.263 -5.075 5.458 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.165 -6.139 6.783 1.00 0.00 H new ATOM 0 HG CYS A 19 0.154 -7.795 4.575 1.00 0.00 H new ATOM 256 N ILE A 20 -1.263 -3.183 7.680 1.00 0.00 N ATOM 257 CA ILE A 20 -0.838 -2.195 8.664 1.00 0.00 C ATOM 258 C ILE A 20 -1.882 -2.028 9.762 1.00 0.00 C ATOM 259 O ILE A 20 -1.561 -2.061 10.950 1.00 0.00 O ATOM 260 CB ILE A 20 -0.574 -0.826 8.009 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.590 -0.925 7.021 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.284 0.222 9.073 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.746 0.299 6.146 1.00 0.00 C ATOM 0 H ILE A 20 -1.445 -2.803 6.751 1.00 0.00 H new ATOM 0 HA ILE A 20 0.089 -2.564 9.102 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.466 -0.523 7.461 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.514 -1.085 7.576 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.444 -1.799 6.386 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.099 1.184 8.595 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.140 0.308 9.742 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.596 -0.074 9.645 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.590 0.158 5.471 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.163 0.448 5.564 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.924 1.173 6.772 1.00 0.00 H new ATOM 275 N CYS A 21 -3.135 -1.850 9.357 1.00 0.00 N ATOM 276 CA CYS A 21 -4.229 -1.679 10.305 1.00 0.00 C ATOM 277 C CYS A 21 -5.206 -2.848 10.225 1.00 0.00 C ATOM 278 O CYS A 21 -5.889 -3.167 11.198 1.00 0.00 O ATOM 279 CB CYS A 21 -4.965 -0.365 10.035 1.00 0.00 C ATOM 280 SG CYS A 21 -5.984 -0.380 8.524 1.00 0.00 S ATOM 0 H CYS A 21 -3.418 -1.820 8.377 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.805 -1.651 11.309 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.603 -0.136 10.889 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.234 0.440 9.959 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.301 -0.894 7.545 1.00 0.00 H new ATOM 285 N MET A 22 -5.267 -3.482 9.058 1.00 0.00 N ATOM 286 CA MET A 22 -6.159 -4.617 8.852 1.00 0.00 C ATOM 287 C MET A 22 -7.596 -4.252 9.215 1.00 0.00 C ATOM 288 O MET A 22 -8.284 -5.010 9.899 1.00 0.00 O ATOM 289 CB MET A 22 -5.698 -5.814 9.685 1.00 0.00 C ATOM 290 CG MET A 22 -4.301 -6.297 9.334 1.00 0.00 C ATOM 291 SD MET A 22 -3.444 -7.027 10.742 1.00 0.00 S ATOM 292 CE MET A 22 -3.151 -8.687 10.137 1.00 0.00 C ATOM 0 H MET A 22 -4.710 -3.229 8.242 1.00 0.00 H new ATOM 0 HA MET A 22 -6.127 -4.885 7.796 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.725 -5.544 10.741 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.402 -6.634 9.548 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.366 -7.032 8.532 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.717 -5.460 8.952 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.626 -9.264 10.898 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.104 -9.165 9.911 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.544 -8.643 9.233 1.00 0.00 H new ATOM 302 N ASP A 23 -8.041 -3.089 8.752 1.00 0.00 N ATOM 303 CA ASP A 23 -9.396 -2.625 9.028 1.00 0.00 C ATOM 304 C ASP A 23 -10.425 -3.661 8.587 1.00 0.00 C ATOM 305 O ASP A 23 -11.288 -4.064 9.366 1.00 0.00 O ATOM 306 CB ASP A 23 -9.656 -1.295 8.319 1.00 0.00 C ATOM 307 CG ASP A 23 -11.108 -0.868 8.405 1.00 0.00 C ATOM 308 OD1 ASP A 23 -11.546 -0.471 9.506 1.00 0.00 O ATOM 309 OD2 ASP A 23 -11.806 -0.930 7.372 1.00 0.00 O ATOM 0 H ASP A 23 -7.484 -2.451 8.184 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.492 -2.479 10.104 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.026 -0.522 8.760 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.367 -1.382 7.272 1.00 0.00 H new ATOM 314 N GLY A 24 -10.328 -4.087 7.331 1.00 0.00 N ATOM 315 CA GLY A 24 -11.258 -5.071 6.808 1.00 0.00 C ATOM 316 C GLY A 24 -11.045 -5.341 5.331 1.00 0.00 C ATOM 317 O GLY A 24 -11.090 -6.490 4.892 1.00 0.00 O ATOM 0 H GLY A 24 -9.622 -3.768 6.667 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.148 -6.002 7.364 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.279 -4.723 6.967 1.00 0.00 H new ATOM 321 N ARG A 25 -10.815 -4.281 4.564 1.00 0.00 N ATOM 322 CA ARG A 25 -10.598 -4.410 3.128 1.00 0.00 C ATOM 323 C ARG A 25 -9.206 -3.919 2.743 1.00 0.00 C ATOM 324 O ARG A 25 -8.484 -3.359 3.567 1.00 0.00 O ATOM 325 CB ARG A 25 -11.659 -3.622 2.358 1.00 0.00 C ATOM 326 CG ARG A 25 -13.085 -3.996 2.730 1.00 0.00 C ATOM 327 CD ARG A 25 -14.050 -2.853 2.456 1.00 0.00 C ATOM 328 NE ARG A 25 -13.955 -1.803 3.465 1.00 0.00 N ATOM 329 CZ ARG A 25 -14.455 -0.582 3.305 1.00 0.00 C ATOM 330 NH1 ARG A 25 -15.081 -0.261 2.181 1.00 0.00 N ATOM 331 NH2 ARG A 25 -14.328 0.320 4.270 1.00 0.00 N ATOM 0 H ARG A 25 -10.774 -3.323 4.913 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.678 -5.465 2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.512 -2.557 2.540 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.516 -3.785 1.290 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.391 -4.876 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.128 -4.265 3.785 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.842 -2.431 1.473 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -15.069 -3.238 2.428 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.479 -2.018 4.341 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.180 -0.952 1.437 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.464 0.677 2.060 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.846 0.077 5.135 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.712 1.257 4.146 1.00 0.00 H new ATOM 345 N ALA A 26 -8.835 -4.133 1.485 1.00 0.00 N ATOM 346 CA ALA A 26 -7.531 -3.712 0.990 1.00 0.00 C ATOM 347 C ALA A 26 -7.646 -3.082 -0.394 1.00 0.00 C ATOM 348 O ALA A 26 -7.961 -3.762 -1.372 1.00 0.00 O ATOM 349 CB ALA A 26 -6.572 -4.893 0.956 1.00 0.00 C ATOM 0 H ALA A 26 -9.420 -4.596 0.790 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.138 -2.958 1.672 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.602 -4.563 0.584 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.457 -5.297 1.962 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.969 -5.666 0.298 1.00 0.00 H new ATOM 355 N ASP A 27 -7.390 -1.781 -0.470 1.00 0.00 N ATOM 356 CA ASP A 27 -7.465 -1.060 -1.736 1.00 0.00 C ATOM 357 C ASP A 27 -6.561 -1.703 -2.782 1.00 0.00 C ATOM 358 O ASP A 27 -6.977 -1.937 -3.918 1.00 0.00 O ATOM 359 CB ASP A 27 -7.072 0.405 -1.536 1.00 0.00 C ATOM 360 CG ASP A 27 -8.254 1.275 -1.155 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.752 1.135 -0.018 1.00 0.00 O ATOM 362 OD2 ASP A 27 -8.681 2.096 -1.993 1.00 0.00 O ATOM 0 H ASP A 27 -7.129 -1.204 0.329 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.494 -1.108 -2.093 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.311 0.471 -0.759 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.625 0.787 -2.454 1.00 0.00 H new ATOM 367 N LEU A 28 -5.323 -1.987 -2.393 1.00 0.00 N ATOM 368 CA LEU A 28 -4.359 -2.603 -3.299 1.00 0.00 C ATOM 369 C LEU A 28 -3.612 -3.739 -2.607 1.00 0.00 C ATOM 370 O LEU A 28 -3.663 -3.875 -1.384 1.00 0.00 O ATOM 371 CB LEU A 28 -3.364 -1.557 -3.805 1.00 0.00 C ATOM 372 CG LEU A 28 -2.751 -0.644 -2.742 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.572 -1.328 -2.067 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.320 0.679 -3.359 1.00 0.00 C ATOM 0 H LEU A 28 -4.963 -1.801 -1.457 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.906 -3.015 -4.147 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.555 -2.074 -4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.867 -0.934 -4.544 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.509 -0.440 -1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.148 -0.664 -1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.909 -2.248 -1.591 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.812 -1.563 -2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.886 1.316 -2.588 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.579 0.494 -4.136 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.186 1.176 -3.795 1.00 0.00 H new ATOM 386 N ILE A 29 -2.917 -4.550 -3.397 1.00 0.00 N ATOM 387 CA ILE A 29 -2.157 -5.672 -2.861 1.00 0.00 C ATOM 388 C ILE A 29 -0.787 -5.775 -3.523 1.00 0.00 C ATOM 389 O ILE A 29 -0.632 -5.471 -4.706 1.00 0.00 O ATOM 390 CB ILE A 29 -2.907 -7.004 -3.051 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.324 -6.902 -2.482 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.145 -8.141 -2.389 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.319 -7.810 -3.170 1.00 0.00 C ATOM 0 H ILE A 29 -2.865 -4.451 -4.411 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.030 -5.485 -1.795 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.978 -7.214 -4.118 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.298 -7.144 -1.419 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.667 -5.871 -2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.688 -9.075 -2.532 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.155 -8.225 -2.837 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.045 -7.940 -1.322 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.301 -7.685 -2.715 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.374 -7.554 -4.228 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.000 -8.847 -3.064 1.00 0.00 H new ATOM 405 N LEU A 30 0.205 -6.207 -2.752 1.00 0.00 N ATOM 406 CA LEU A 30 1.564 -6.352 -3.263 1.00 0.00 C ATOM 407 C LEU A 30 1.883 -7.815 -3.552 1.00 0.00 C ATOM 408 O LEU A 30 1.283 -8.730 -2.989 1.00 0.00 O ATOM 409 CB LEU A 30 2.571 -5.786 -2.260 1.00 0.00 C ATOM 410 CG LEU A 30 2.675 -4.262 -2.200 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.594 -3.834 -1.066 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.171 -3.709 -3.528 1.00 0.00 C ATOM 0 H LEU A 30 0.094 -6.463 -1.771 1.00 0.00 H new ATOM 0 HA LEU A 30 1.637 -5.792 -4.195 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.309 -6.152 -1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.556 -6.188 -2.498 1.00 0.00 H new ATOM 0 HG LEU A 30 1.682 -3.856 -2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.656 -2.746 -1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.197 -4.199 -0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.589 -4.250 -1.227 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.239 -2.623 -3.467 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.155 -4.122 -3.750 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.475 -3.985 -4.320 1.00 0.00 H new ATOM 424 N PRO A 31 2.854 -8.043 -4.450 1.00 0.00 N ATOM 425 CA PRO A 31 3.277 -9.393 -4.832 1.00 0.00 C ATOM 426 C PRO A 31 4.016 -10.110 -3.706 1.00 0.00 C ATOM 427 O PRO A 31 4.483 -11.236 -3.875 1.00 0.00 O ATOM 428 CB PRO A 31 4.216 -9.149 -6.016 1.00 0.00 C ATOM 429 CG PRO A 31 4.730 -7.765 -5.813 1.00 0.00 C ATOM 430 CD PRO A 31 3.613 -7.000 -5.160 1.00 0.00 C ATOM 0 HA PRO A 31 2.428 -10.034 -5.068 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.029 -9.875 -6.033 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.688 -9.240 -6.965 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.621 -7.768 -5.185 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.011 -7.310 -6.763 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.992 -6.242 -4.474 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.996 -6.484 -5.895 1.00 0.00 H new ATOM 438 N CYS A 32 4.116 -9.450 -2.557 1.00 0.00 N ATOM 439 CA CYS A 32 4.797 -10.023 -1.403 1.00 0.00 C ATOM 440 C CYS A 32 3.833 -10.196 -0.233 1.00 0.00 C ATOM 441 O CYS A 32 4.240 -10.178 0.928 1.00 0.00 O ATOM 442 CB CYS A 32 5.971 -9.135 -0.984 1.00 0.00 C ATOM 443 SG CYS A 32 5.554 -7.367 -0.850 1.00 0.00 S ATOM 0 H CYS A 32 3.734 -8.517 -2.401 1.00 0.00 H new ATOM 0 HA CYS A 32 5.176 -11.005 -1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.350 -9.482 -0.023 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.778 -9.253 -1.707 1.00 0.00 H new ATOM 0 HG CYS A 32 5.289 -7.076 0.389 1.00 0.00 H new ATOM 448 N ALA A 33 2.553 -10.363 -0.548 1.00 0.00 N ATOM 449 CA ALA A 33 1.531 -10.541 0.476 1.00 0.00 C ATOM 450 C ALA A 33 1.472 -9.336 1.408 1.00 0.00 C ATOM 451 O ALA A 33 1.554 -9.478 2.629 1.00 0.00 O ATOM 452 CB ALA A 33 1.795 -11.812 1.269 1.00 0.00 C ATOM 0 H ALA A 33 2.199 -10.379 -1.504 1.00 0.00 H new ATOM 0 HA ALA A 33 0.565 -10.630 -0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.024 -11.933 2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.779 -12.670 0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.771 -11.745 1.749 1.00 0.00 H new ATOM 458 N HIS A 34 1.330 -8.150 0.826 1.00 0.00 N ATOM 459 CA HIS A 34 1.260 -6.919 1.605 1.00 0.00 C ATOM 460 C HIS A 34 0.284 -5.930 0.974 1.00 0.00 C ATOM 461 O HIS A 34 0.533 -5.406 -0.112 1.00 0.00 O ATOM 462 CB HIS A 34 2.645 -6.283 1.720 1.00 0.00 C ATOM 463 CG HIS A 34 3.557 -7.000 2.668 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.930 -6.997 2.540 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.285 -7.744 3.766 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.462 -7.709 3.516 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.485 -8.174 4.274 1.00 0.00 N ATOM 0 H HIS A 34 1.261 -8.015 -0.183 1.00 0.00 H new ATOM 0 HA HIS A 34 0.900 -7.171 2.603 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.107 -6.258 0.733 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.535 -5.249 2.047 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.306 -7.959 4.167 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.517 -7.882 3.669 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.603 -8.758 5.102 1.00 0.00 H new ATOM 475 N SER A 35 -0.827 -5.682 1.660 1.00 0.00 N ATOM 476 CA SER A 35 -1.842 -4.760 1.164 1.00 0.00 C ATOM 477 C SER A 35 -1.881 -3.490 2.008 1.00 0.00 C ATOM 478 O SER A 35 -1.436 -3.479 3.156 1.00 0.00 O ATOM 479 CB SER A 35 -3.216 -5.432 1.168 1.00 0.00 C ATOM 480 OG SER A 35 -3.164 -6.705 0.549 1.00 0.00 O ATOM 0 H SER A 35 -1.047 -6.107 2.561 1.00 0.00 H new ATOM 0 HA SER A 35 -1.582 -4.487 0.141 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.570 -5.537 2.194 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.935 -4.800 0.646 1.00 0.00 H new ATOM 0 HG SER A 35 -3.934 -7.240 0.836 1.00 0.00 H new ATOM 486 N PHE A 36 -2.417 -2.420 1.430 1.00 0.00 N ATOM 487 CA PHE A 36 -2.514 -1.143 2.128 1.00 0.00 C ATOM 488 C PHE A 36 -3.819 -0.431 1.780 1.00 0.00 C ATOM 489 O PHE A 36 -4.039 -0.039 0.634 1.00 0.00 O ATOM 490 CB PHE A 36 -1.323 -0.251 1.771 1.00 0.00 C ATOM 491 CG PHE A 36 0.004 -0.940 1.908 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.334 -2.005 1.086 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.922 -0.523 2.859 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.555 -2.642 1.208 1.00 0.00 C ATOM 495 CE2 PHE A 36 2.144 -1.155 2.986 1.00 0.00 C ATOM 496 CZ PHE A 36 2.461 -2.217 2.160 1.00 0.00 C ATOM 0 H PHE A 36 -2.791 -2.412 0.481 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.503 -1.341 3.200 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.437 0.100 0.745 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.334 0.630 2.413 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.371 -2.342 0.341 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.679 0.305 3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.800 -3.471 0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.851 -0.819 3.730 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.415 -2.713 2.259 1.00 0.00 H new ATOM 506 N CYS A 37 -4.681 -0.269 2.778 1.00 0.00 N ATOM 507 CA CYS A 37 -5.964 0.394 2.581 1.00 0.00 C ATOM 508 C CYS A 37 -5.770 1.875 2.269 1.00 0.00 C ATOM 509 O CYS A 37 -4.752 2.466 2.629 1.00 0.00 O ATOM 510 CB CYS A 37 -6.841 0.234 3.824 1.00 0.00 C ATOM 511 SG CYS A 37 -6.218 1.115 5.292 1.00 0.00 S ATOM 0 H CYS A 37 -4.514 -0.588 3.732 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.460 -0.076 1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.844 0.594 3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.928 -0.827 4.060 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.250 0.321 6.321 1.00 0.00 H new ATOM 516 N GLN A 38 -6.752 2.466 1.597 1.00 0.00 N ATOM 517 CA GLN A 38 -6.689 3.878 1.236 1.00 0.00 C ATOM 518 C GLN A 38 -6.229 4.722 2.420 1.00 0.00 C ATOM 519 O GLN A 38 -5.281 5.500 2.311 1.00 0.00 O ATOM 520 CB GLN A 38 -8.054 4.363 0.748 1.00 0.00 C ATOM 521 CG GLN A 38 -7.986 5.630 -0.089 1.00 0.00 C ATOM 522 CD GLN A 38 -7.290 5.414 -1.418 1.00 0.00 C ATOM 523 OE1 GLN A 38 -6.256 6.205 -1.680 1.00 0.00 O flip ATOM 524 NE2 GLN A 38 -7.676 4.546 -2.201 1.00 0.00 N flip ATOM 0 H GLN A 38 -7.601 1.990 1.291 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.963 3.989 0.430 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.522 3.574 0.160 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.697 4.541 1.610 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.996 5.998 -0.268 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.460 6.403 0.471 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.475 3.960 -1.959 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -7.197 4.413 -3.091 1.00 0.00 H new ATOM 533 N LYS A 39 -6.907 4.564 3.552 1.00 0.00 N ATOM 534 CA LYS A 39 -6.569 5.310 4.758 1.00 0.00 C ATOM 535 C LYS A 39 -5.059 5.341 4.973 1.00 0.00 C ATOM 536 O LYS A 39 -4.449 6.410 5.013 1.00 0.00 O ATOM 537 CB LYS A 39 -7.256 4.689 5.976 1.00 0.00 C ATOM 538 CG LYS A 39 -8.761 4.888 5.993 1.00 0.00 C ATOM 539 CD LYS A 39 -9.130 6.329 6.303 1.00 0.00 C ATOM 540 CE LYS A 39 -9.127 6.595 7.801 1.00 0.00 C ATOM 541 NZ LYS A 39 -7.781 7.006 8.288 1.00 0.00 N ATOM 0 H LYS A 39 -7.695 3.925 3.659 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.922 6.334 4.633 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.039 3.621 6.000 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.831 5.121 6.882 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.177 4.605 5.026 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.208 4.229 6.738 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.425 7.000 5.812 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -10.117 6.549 5.895 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.851 7.376 8.033 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.446 5.697 8.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.382 6.252 8.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.154 7.174 7.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.866 7.880 8.846 1.00 0.00 H new ATOM 555 N CYS A 40 -4.461 4.162 5.110 1.00 0.00 N ATOM 556 CA CYS A 40 -3.023 4.054 5.320 1.00 0.00 C ATOM 557 C CYS A 40 -2.255 4.699 4.170 1.00 0.00 C ATOM 558 O CYS A 40 -1.517 5.665 4.368 1.00 0.00 O ATOM 559 CB CYS A 40 -2.616 2.586 5.459 1.00 0.00 C ATOM 560 SG CYS A 40 -3.147 1.811 7.020 1.00 0.00 S ATOM 0 H CYS A 40 -4.951 3.268 5.079 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.775 4.582 6.241 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.036 2.023 4.625 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.531 2.512 5.380 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.354 1.348 6.886 1.00 0.00 H new ATOM 565 N ILE A 41 -2.434 4.159 2.970 1.00 0.00 N ATOM 566 CA ILE A 41 -1.760 4.682 1.788 1.00 0.00 C ATOM 567 C ILE A 41 -1.680 6.205 1.830 1.00 0.00 C ATOM 568 O ILE A 41 -0.609 6.785 1.651 1.00 0.00 O ATOM 569 CB ILE A 41 -2.476 4.253 0.494 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.495 2.727 0.378 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.798 4.874 -0.718 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.396 2.216 -0.724 1.00 0.00 C ATOM 0 H ILE A 41 -3.041 3.359 2.790 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.752 4.266 1.790 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.506 4.609 0.531 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.480 2.372 0.200 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.820 2.303 1.328 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.316 4.561 -1.625 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.832 5.960 -0.637 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.759 4.546 -0.762 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.360 1.127 -0.748 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.419 2.541 -0.537 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.059 2.611 -1.682 1.00 0.00 H new ATOM 584 N ASP A 42 -2.819 6.845 2.070 1.00 0.00 N ATOM 585 CA ASP A 42 -2.878 8.300 2.139 1.00 0.00 C ATOM 586 C ASP A 42 -1.926 8.833 3.206 1.00 0.00 C ATOM 587 O ASP A 42 -1.060 9.662 2.923 1.00 0.00 O ATOM 588 CB ASP A 42 -4.306 8.761 2.436 1.00 0.00 C ATOM 589 CG ASP A 42 -4.455 10.268 2.365 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.339 10.822 1.252 1.00 0.00 O ATOM 591 OD2 ASP A 42 -4.687 10.892 3.421 1.00 0.00 O ATOM 0 H ASP A 42 -3.714 6.379 2.220 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.570 8.697 1.172 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.990 8.297 1.725 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.597 8.417 3.428 1.00 0.00 H new ATOM 596 N LYS A 43 -2.092 8.352 4.433 1.00 0.00 N ATOM 597 CA LYS A 43 -1.249 8.778 5.543 1.00 0.00 C ATOM 598 C LYS A 43 0.228 8.627 5.194 1.00 0.00 C ATOM 599 O LYS A 43 1.006 9.572 5.324 1.00 0.00 O ATOM 600 CB LYS A 43 -1.573 7.965 6.799 1.00 0.00 C ATOM 601 CG LYS A 43 -2.858 8.392 7.485 1.00 0.00 C ATOM 602 CD LYS A 43 -2.823 8.089 8.974 1.00 0.00 C ATOM 603 CE LYS A 43 -3.788 8.976 9.746 1.00 0.00 C ATOM 604 NZ LYS A 43 -4.076 8.432 11.102 1.00 0.00 N ATOM 0 H LYS A 43 -2.804 7.666 4.684 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.453 9.831 5.737 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.647 6.911 6.530 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.747 8.057 7.504 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.015 9.460 7.334 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.704 7.878 7.028 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -3.078 7.042 9.139 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.811 8.235 9.352 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.367 9.977 9.838 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.719 9.072 9.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.737 9.064 11.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.501 7.487 11.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.191 8.364 11.644 1.00 0.00 H new ATOM 744 N CYS A 51 8.427 -1.990 -1.572 1.00 0.00 N ATOM 745 CA CYS A 51 7.471 -2.204 -0.492 1.00 0.00 C ATOM 746 C CYS A 51 8.031 -1.706 0.837 1.00 0.00 C ATOM 747 O CYS A 51 9.185 -1.956 1.186 1.00 0.00 O ATOM 748 CB CYS A 51 7.116 -3.688 -0.384 1.00 0.00 C ATOM 749 SG CYS A 51 6.045 -4.096 1.033 1.00 0.00 S ATOM 0 HA CYS A 51 6.569 -1.637 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.619 -3.999 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.037 -4.266 -0.308 1.00 0.00 H new ATOM 0 HG CYS A 51 5.979 -5.387 1.169 1.00 0.00 H new ATOM 754 N PRO A 52 7.195 -0.983 1.597 1.00 0.00 N ATOM 755 CA PRO A 52 7.583 -0.435 2.900 1.00 0.00 C ATOM 756 C PRO A 52 7.762 -1.521 3.956 1.00 0.00 C ATOM 757 O PRO A 52 8.787 -1.575 4.637 1.00 0.00 O ATOM 758 CB PRO A 52 6.410 0.478 3.265 1.00 0.00 C ATOM 759 CG PRO A 52 5.248 -0.084 2.522 1.00 0.00 C ATOM 760 CD PRO A 52 5.806 -0.647 1.244 1.00 0.00 C ATOM 0 HA PRO A 52 8.543 0.079 2.856 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.229 0.480 4.340 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.605 1.510 2.973 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.750 -0.859 3.105 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.506 0.688 2.317 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.251 -1.526 0.916 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.762 0.079 0.432 1.00 0.00 H new ATOM 768 N ILE A 53 6.760 -2.383 4.086 1.00 0.00 N ATOM 769 CA ILE A 53 6.808 -3.469 5.058 1.00 0.00 C ATOM 770 C ILE A 53 8.129 -4.226 4.972 1.00 0.00 C ATOM 771 O ILE A 53 8.812 -4.421 5.978 1.00 0.00 O ATOM 772 CB ILE A 53 5.647 -4.460 4.854 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.304 -3.750 5.037 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.772 -5.628 5.820 1.00 0.00 C ATOM 775 CD1 ILE A 53 4.202 -2.975 6.332 1.00 0.00 C ATOM 0 H ILE A 53 5.905 -2.351 3.531 1.00 0.00 H new ATOM 0 HA ILE A 53 6.716 -3.013 6.044 1.00 0.00 H new ATOM 0 HB ILE A 53 5.695 -4.849 3.837 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.146 -3.068 4.201 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.504 -4.489 5.001 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.944 -6.320 5.664 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.715 -6.145 5.645 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.746 -5.257 6.845 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.224 -2.498 6.394 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.328 -3.655 7.174 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.980 -2.212 6.362 1.00 0.00 H new ATOM 787 N CYS A 54 8.485 -4.648 3.764 1.00 0.00 N ATOM 788 CA CYS A 54 9.725 -5.383 3.544 1.00 0.00 C ATOM 789 C CYS A 54 10.937 -4.492 3.800 1.00 0.00 C ATOM 790 O CYS A 54 11.991 -4.968 4.223 1.00 0.00 O ATOM 791 CB CYS A 54 9.772 -5.929 2.115 1.00 0.00 C ATOM 792 SG CYS A 54 8.470 -7.146 1.741 1.00 0.00 S ATOM 0 H CYS A 54 7.932 -4.494 2.921 1.00 0.00 H new ATOM 0 HA CYS A 54 9.754 -6.217 4.245 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.688 -5.097 1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.745 -6.390 1.945 1.00 0.00 H new ATOM 0 HG CYS A 54 7.755 -6.723 0.742 1.00 0.00 H new ATOM 797 N ARG A 55 10.779 -3.198 3.542 1.00 0.00 N ATOM 798 CA ARG A 55 11.860 -2.241 3.744 1.00 0.00 C ATOM 799 C ARG A 55 12.584 -2.509 5.060 1.00 0.00 C ATOM 800 O ARG A 55 13.783 -2.791 5.076 1.00 0.00 O ATOM 801 CB ARG A 55 11.314 -0.812 3.731 1.00 0.00 C ATOM 802 CG ARG A 55 12.305 0.213 3.204 1.00 0.00 C ATOM 803 CD ARG A 55 11.642 1.564 2.981 1.00 0.00 C ATOM 804 NE ARG A 55 11.328 2.234 4.239 1.00 0.00 N ATOM 805 CZ ARG A 55 10.331 3.100 4.382 1.00 0.00 C ATOM 806 NH1 ARG A 55 9.555 3.399 3.349 1.00 0.00 N ATOM 807 NH2 ARG A 55 10.108 3.669 5.560 1.00 0.00 N ATOM 0 H ARG A 55 9.913 -2.788 3.193 1.00 0.00 H new ATOM 0 HA ARG A 55 12.572 -2.357 2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.413 -0.782 3.119 1.00 0.00 H new ATOM 0 HB3 ARG A 55 11.021 -0.535 4.744 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.128 0.322 3.911 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.734 -0.142 2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.301 2.198 2.388 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.727 1.428 2.405 1.00 0.00 H new ATOM 0 HE ARG A 55 11.906 2.026 5.053 1.00 0.00 H new ATOM 0 HH11 ARG A 55 9.723 2.964 2.442 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.790 4.064 3.461 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.703 3.442 6.357 1.00 0.00 H new ATOM 0 HH22 ARG A 55 9.342 4.334 5.668 1.00 0.00 H new