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 160:sc= 0.683 USER MOD Set 1.2: A 21 CYS SG : rot -50:sc= 1.71 USER MOD Set 1.3: A 37 CYS SG : rot -128:sc= 0.785 USER MOD Set 1.4: A 40 CYS SG : rot 82:sc= 0.611 USER MOD Set 2.1: A 19 CYS SG : rot 64:sc= 0.299 USER MOD Set 2.2: A 35 SER OG : rot 146:sc= 1.34 USER MOD Set 3.1: A 32 CYS SG : rot 96:sc= 0.752 USER MOD Set 3.2: A 34 HIS : no HD1:sc= -1.16! K(o=-1.3!,f=-5.8) USER MOD Set 3.3: A 51 CYS SG : rot -163:sc= -0.93 USER MOD Set 3.4: A 54 CYS SG : rot 126:sc= 0.0297 USER MOD Single : A 22 MET CE :methyl -166:sc= 0 (180deg=-0.117) USER MOD Single : A 38 GLN : amide:sc= -0.711 X(o=-0.71,f=-0.25) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -161:sc= -0.0479 (180deg=-0.355) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -9.796 -9.257 0.270 1.00 0.00 N ATOM 206 CA GLU A 16 -8.611 -9.070 1.098 1.00 0.00 C ATOM 207 C GLU A 16 -8.785 -7.877 2.034 1.00 0.00 C ATOM 208 O GLU A 16 -9.784 -7.163 1.966 1.00 0.00 O ATOM 209 CB GLU A 16 -7.375 -8.868 0.220 1.00 0.00 C ATOM 210 CG GLU A 16 -6.743 -10.167 -0.250 1.00 0.00 C ATOM 211 CD GLU A 16 -5.994 -10.885 0.856 1.00 0.00 C ATOM 212 OE1 GLU A 16 -6.652 -11.548 1.684 1.00 0.00 O ATOM 213 OE2 GLU A 16 -4.750 -10.784 0.893 1.00 0.00 O ATOM 0 HA GLU A 16 -8.475 -9.967 1.702 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.651 -8.273 -0.650 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.634 -8.294 0.777 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.520 -10.823 -0.643 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.057 -9.957 -1.071 1.00 0.00 H new ATOM 220 N GLU A 17 -7.804 -7.670 2.908 1.00 0.00 N ATOM 221 CA GLU A 17 -7.849 -6.565 3.858 1.00 0.00 C ATOM 222 C GLU A 17 -6.445 -6.050 4.161 1.00 0.00 C ATOM 223 O GLU A 17 -5.457 -6.762 3.976 1.00 0.00 O ATOM 224 CB GLU A 17 -8.532 -7.006 5.154 1.00 0.00 C ATOM 225 CG GLU A 17 -7.846 -8.177 5.837 1.00 0.00 C ATOM 226 CD GLU A 17 -8.617 -8.685 7.040 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.314 -7.874 7.684 1.00 0.00 O ATOM 228 OE2 GLU A 17 -8.523 -9.895 7.336 1.00 0.00 O ATOM 0 H GLU A 17 -6.970 -8.253 2.977 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.425 -5.756 3.408 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.563 -6.162 5.843 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.565 -7.278 4.936 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.722 -8.989 5.120 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.847 -7.875 6.152 1.00 0.00 H new ATOM 235 N CYS A 18 -6.364 -4.808 4.626 1.00 0.00 N ATOM 236 CA CYS A 18 -5.082 -4.196 4.953 1.00 0.00 C ATOM 237 C CYS A 18 -4.257 -5.110 5.854 1.00 0.00 C ATOM 238 O CYS A 18 -4.794 -6.007 6.505 1.00 0.00 O ATOM 239 CB CYS A 18 -5.299 -2.846 5.640 1.00 0.00 C ATOM 240 SG CYS A 18 -3.793 -1.831 5.778 1.00 0.00 S ATOM 0 H CYS A 18 -7.172 -4.205 4.785 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.534 -4.040 4.024 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.052 -2.286 5.086 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.700 -3.019 6.639 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.123 -0.588 5.965 1.00 0.00 H new ATOM 245 N CYS A 19 -2.950 -4.876 5.886 1.00 0.00 N ATOM 246 CA CYS A 19 -2.049 -5.678 6.707 1.00 0.00 C ATOM 247 C CYS A 19 -1.549 -4.879 7.906 1.00 0.00 C ATOM 248 O CYS A 19 -1.163 -5.449 8.926 1.00 0.00 O ATOM 249 CB CYS A 19 -0.864 -6.165 5.873 1.00 0.00 C ATOM 250 SG CYS A 19 -1.233 -7.595 4.830 1.00 0.00 S ATOM 0 H CYS A 19 -2.490 -4.138 5.353 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.604 -6.541 7.075 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.518 -5.347 5.241 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.042 -6.420 6.543 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.132 -7.269 3.949 1.00 0.00 H new ATOM 256 N ILE A 20 -1.557 -3.557 7.774 1.00 0.00 N ATOM 257 CA ILE A 20 -1.104 -2.680 8.846 1.00 0.00 C ATOM 258 C ILE A 20 -2.181 -2.513 9.913 1.00 0.00 C ATOM 259 O ILE A 20 -2.018 -2.957 11.050 1.00 0.00 O ATOM 260 CB ILE A 20 -0.710 -1.291 8.309 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.466 -1.411 7.337 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.360 -0.358 9.459 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.838 -0.102 6.675 1.00 0.00 C ATOM 0 H ILE A 20 -1.872 -3.070 6.935 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.227 -3.152 9.289 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.560 -0.871 7.772 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.333 -1.797 7.874 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.217 -2.141 6.567 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.084 0.619 9.063 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.222 -0.252 10.117 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.477 -0.772 10.021 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.679 -0.262 6.000 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.015 0.275 6.110 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.118 0.625 7.438 1.00 0.00 H new ATOM 275 N CYS A 21 -3.283 -1.872 9.538 1.00 0.00 N ATOM 276 CA CYS A 21 -4.389 -1.648 10.461 1.00 0.00 C ATOM 277 C CYS A 21 -5.258 -2.896 10.582 1.00 0.00 C ATOM 278 O CYS A 21 -5.875 -3.136 11.619 1.00 0.00 O ATOM 279 CB CYS A 21 -5.239 -0.465 9.993 1.00 0.00 C ATOM 280 SG CYS A 21 -5.981 -0.688 8.345 1.00 0.00 S ATOM 0 H CYS A 21 -3.434 -1.498 8.601 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.971 -1.422 11.442 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.035 -0.294 10.718 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.620 0.432 9.982 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.064 -1.064 7.503 1.00 0.00 H new ATOM 285 N MET A 22 -5.300 -3.687 9.515 1.00 0.00 N ATOM 286 CA MET A 22 -6.092 -4.911 9.503 1.00 0.00 C ATOM 287 C MET A 22 -7.506 -4.650 10.014 1.00 0.00 C ATOM 288 O MET A 22 -8.045 -5.428 10.800 1.00 0.00 O ATOM 289 CB MET A 22 -5.420 -5.988 10.356 1.00 0.00 C ATOM 290 CG MET A 22 -4.000 -6.311 9.920 1.00 0.00 C ATOM 291 SD MET A 22 -3.534 -8.015 10.278 1.00 0.00 S ATOM 292 CE MET A 22 -4.029 -8.828 8.761 1.00 0.00 C ATOM 0 H MET A 22 -4.795 -3.502 8.648 1.00 0.00 H new ATOM 0 HA MET A 22 -6.156 -5.261 8.473 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.406 -5.660 11.396 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.019 -6.898 10.316 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.903 -6.129 8.850 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.307 -5.636 10.423 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.040 -9.907 8.913 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.026 -8.492 8.477 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.323 -8.580 7.968 1.00 0.00 H new ATOM 302 N ASP A 23 -8.099 -3.550 9.562 1.00 0.00 N ATOM 303 CA ASP A 23 -9.450 -3.187 9.974 1.00 0.00 C ATOM 304 C ASP A 23 -10.380 -3.100 8.768 1.00 0.00 C ATOM 305 O ASP A 23 -11.380 -3.812 8.689 1.00 0.00 O ATOM 306 CB ASP A 23 -9.437 -1.853 10.721 1.00 0.00 C ATOM 307 CG ASP A 23 -10.832 -1.312 10.966 1.00 0.00 C ATOM 308 OD1 ASP A 23 -11.358 -0.607 10.080 1.00 0.00 O ATOM 309 OD2 ASP A 23 -11.398 -1.594 12.043 1.00 0.00 O ATOM 0 H ASP A 23 -7.666 -2.895 8.911 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.821 -3.964 10.642 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.927 -1.980 11.676 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.864 -1.125 10.148 1.00 0.00 H new ATOM 314 N GLY A 24 -10.044 -2.219 7.830 1.00 0.00 N ATOM 315 CA GLY A 24 -10.860 -2.054 6.641 1.00 0.00 C ATOM 316 C GLY A 24 -10.662 -3.176 5.641 1.00 0.00 C ATOM 317 O GLY A 24 -10.743 -4.352 5.994 1.00 0.00 O ATOM 0 H GLY A 24 -9.222 -1.617 7.872 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.910 -2.009 6.929 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.618 -1.103 6.167 1.00 0.00 H new ATOM 321 N ARG A 25 -10.403 -2.812 4.389 1.00 0.00 N ATOM 322 CA ARG A 25 -10.196 -3.797 3.334 1.00 0.00 C ATOM 323 C ARG A 25 -8.847 -3.588 2.653 1.00 0.00 C ATOM 324 O ARG A 25 -8.056 -2.740 3.066 1.00 0.00 O ATOM 325 CB ARG A 25 -11.320 -3.713 2.301 1.00 0.00 C ATOM 326 CG ARG A 25 -12.696 -4.012 2.872 1.00 0.00 C ATOM 327 CD ARG A 25 -13.801 -3.516 1.953 1.00 0.00 C ATOM 328 NE ARG A 25 -14.073 -4.455 0.867 1.00 0.00 N ATOM 329 CZ ARG A 25 -15.056 -4.297 -0.012 1.00 0.00 C ATOM 330 NH1 ARG A 25 -15.857 -3.243 0.066 1.00 0.00 N ATOM 331 NH2 ARG A 25 -15.240 -5.195 -0.972 1.00 0.00 N ATOM 0 H ARG A 25 -10.332 -1.842 4.081 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.204 -4.787 3.789 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.326 -2.714 1.864 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.112 -4.413 1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.802 -5.086 3.024 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.796 -3.541 3.850 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -14.711 -3.358 2.532 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.518 -2.550 1.535 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.475 -5.277 0.779 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.719 -2.551 0.802 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -16.611 -3.124 -0.611 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.626 -6.007 -1.035 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.995 -5.073 -1.647 1.00 0.00 H new ATOM 345 N ALA A 26 -8.591 -4.367 1.607 1.00 0.00 N ATOM 346 CA ALA A 26 -7.339 -4.266 0.867 1.00 0.00 C ATOM 347 C ALA A 26 -7.554 -3.600 -0.488 1.00 0.00 C ATOM 348 O ALA A 26 -7.981 -4.244 -1.446 1.00 0.00 O ATOM 349 CB ALA A 26 -6.720 -5.644 0.687 1.00 0.00 C ATOM 0 H ALA A 26 -9.234 -5.075 1.253 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.654 -3.644 1.444 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.786 -5.554 0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.521 -6.084 1.664 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.409 -6.283 0.135 1.00 0.00 H new ATOM 355 N ASP A 27 -7.257 -2.307 -0.560 1.00 0.00 N ATOM 356 CA ASP A 27 -7.418 -1.554 -1.799 1.00 0.00 C ATOM 357 C ASP A 27 -6.451 -2.054 -2.868 1.00 0.00 C ATOM 358 O ASP A 27 -6.834 -2.250 -4.023 1.00 0.00 O ATOM 359 CB ASP A 27 -7.191 -0.063 -1.546 1.00 0.00 C ATOM 360 CG ASP A 27 -7.134 0.740 -2.831 1.00 0.00 C ATOM 361 OD1 ASP A 27 -6.125 0.623 -3.558 1.00 0.00 O ATOM 362 OD2 ASP A 27 -8.096 1.485 -3.109 1.00 0.00 O ATOM 0 H ASP A 27 -6.904 -1.759 0.224 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.436 -1.704 -2.157 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.993 0.322 -0.916 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.260 0.072 -0.995 1.00 0.00 H new ATOM 367 N LEU A 28 -5.198 -2.258 -2.477 1.00 0.00 N ATOM 368 CA LEU A 28 -4.176 -2.734 -3.402 1.00 0.00 C ATOM 369 C LEU A 28 -3.306 -3.803 -2.749 1.00 0.00 C ATOM 370 O LEU A 28 -2.986 -3.717 -1.563 1.00 0.00 O ATOM 371 CB LEU A 28 -3.304 -1.569 -3.874 1.00 0.00 C ATOM 372 CG LEU A 28 -2.455 -0.888 -2.800 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.180 -1.678 -2.548 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.128 0.541 -3.206 1.00 0.00 C ATOM 0 H LEU A 28 -4.865 -2.101 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.678 -3.176 -4.263 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.639 -1.933 -4.657 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.951 -0.818 -4.328 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.029 -0.859 -1.874 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.588 -1.179 -1.781 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.435 -2.683 -2.212 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.602 -1.739 -3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.523 1.010 -2.430 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.573 0.535 -4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.053 1.103 -3.335 1.00 0.00 H new ATOM 386 N ILE A 29 -2.925 -4.808 -3.531 1.00 0.00 N ATOM 387 CA ILE A 29 -2.089 -5.891 -3.029 1.00 0.00 C ATOM 388 C ILE A 29 -0.706 -5.860 -3.669 1.00 0.00 C ATOM 389 O ILE A 29 -0.556 -5.484 -4.833 1.00 0.00 O ATOM 390 CB ILE A 29 -2.732 -7.266 -3.291 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.117 -7.337 -2.644 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.838 -8.378 -2.765 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.078 -8.251 -3.373 1.00 0.00 C ATOM 0 H ILE A 29 -3.182 -4.894 -4.514 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.993 -5.742 -1.953 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.847 -7.398 -4.367 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.011 -7.680 -1.615 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.542 -6.334 -2.603 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.306 -9.343 -2.958 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.872 -8.337 -3.268 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.694 -8.252 -1.692 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.039 -8.253 -2.859 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.213 -7.896 -4.395 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.674 -9.263 -3.391 1.00 0.00 H new ATOM 405 N LEU A 30 0.304 -6.258 -2.903 1.00 0.00 N ATOM 406 CA LEU A 30 1.677 -6.277 -3.395 1.00 0.00 C ATOM 407 C LEU A 30 2.107 -7.696 -3.753 1.00 0.00 C ATOM 408 O LEU A 30 1.556 -8.681 -3.261 1.00 0.00 O ATOM 409 CB LEU A 30 2.624 -5.695 -2.344 1.00 0.00 C ATOM 410 CG LEU A 30 2.652 -4.170 -2.237 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.441 -3.735 -1.012 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.242 -3.557 -3.499 1.00 0.00 C ATOM 0 H LEU A 30 0.198 -6.572 -1.938 1.00 0.00 H new ATOM 0 HA LEU A 30 1.723 -5.665 -4.296 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.349 -6.103 -1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.634 -6.043 -2.562 1.00 0.00 H new ATOM 0 HG LEU A 30 1.627 -3.814 -2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.450 -2.647 -0.953 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.975 -4.144 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.464 -4.103 -1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.254 -2.471 -3.405 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.260 -3.920 -3.638 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.635 -3.840 -4.359 1.00 0.00 H new ATOM 424 N PRO A 31 3.117 -7.805 -4.629 1.00 0.00 N ATOM 425 CA PRO A 31 3.645 -9.099 -5.071 1.00 0.00 C ATOM 426 C PRO A 31 4.399 -9.827 -3.962 1.00 0.00 C ATOM 427 O PRO A 31 4.912 -10.927 -4.165 1.00 0.00 O ATOM 428 CB PRO A 31 4.598 -8.724 -6.208 1.00 0.00 C ATOM 429 CG PRO A 31 5.008 -7.323 -5.912 1.00 0.00 C ATOM 430 CD PRO A 31 3.821 -6.674 -5.256 1.00 0.00 C ATOM 0 HA PRO A 31 2.850 -9.782 -5.371 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.460 -9.391 -6.238 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.105 -8.796 -7.178 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.877 -7.301 -5.255 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.286 -6.796 -6.825 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.126 -5.932 -4.518 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.191 -6.161 -5.983 1.00 0.00 H new ATOM 438 N CYS A 32 4.461 -9.205 -2.789 1.00 0.00 N ATOM 439 CA CYS A 32 5.151 -9.793 -1.648 1.00 0.00 C ATOM 440 C CYS A 32 4.164 -10.154 -0.542 1.00 0.00 C ATOM 441 O CYS A 32 4.544 -10.303 0.619 1.00 0.00 O ATOM 442 CB CYS A 32 6.206 -8.824 -1.109 1.00 0.00 C ATOM 443 SG CYS A 32 5.583 -7.138 -0.811 1.00 0.00 S ATOM 0 H CYS A 32 4.041 -8.294 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 32 5.643 -10.706 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.607 -9.222 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.034 -8.774 -1.816 1.00 0.00 H new ATOM 0 HG CYS A 32 5.258 -7.010 0.441 1.00 0.00 H new ATOM 448 N ALA A 33 2.895 -10.293 -0.911 1.00 0.00 N ATOM 449 CA ALA A 33 1.854 -10.639 0.048 1.00 0.00 C ATOM 450 C ALA A 33 1.661 -9.527 1.074 1.00 0.00 C ATOM 451 O ALA A 33 1.709 -9.766 2.281 1.00 0.00 O ATOM 452 CB ALA A 33 2.191 -11.949 0.745 1.00 0.00 C ATOM 0 H ALA A 33 2.563 -10.171 -1.868 1.00 0.00 H new ATOM 0 HA ALA A 33 0.919 -10.761 -0.498 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.404 -12.194 1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.271 -12.745 0.005 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.140 -11.847 1.272 1.00 0.00 H new ATOM 458 N HIS A 34 1.444 -8.309 0.586 1.00 0.00 N ATOM 459 CA HIS A 34 1.244 -7.160 1.461 1.00 0.00 C ATOM 460 C HIS A 34 0.215 -6.200 0.871 1.00 0.00 C ATOM 461 O HIS A 34 0.408 -5.660 -0.218 1.00 0.00 O ATOM 462 CB HIS A 34 2.567 -6.429 1.689 1.00 0.00 C ATOM 463 CG HIS A 34 3.518 -7.175 2.575 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.888 -7.069 2.466 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.288 -8.039 3.591 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.460 -7.838 3.375 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.511 -8.437 4.072 1.00 0.00 N ATOM 0 H HIS A 34 1.402 -8.093 -0.410 1.00 0.00 H new ATOM 0 HA HIS A 34 0.869 -7.525 2.417 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.045 -6.250 0.726 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.362 -5.453 2.129 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.322 -8.356 3.956 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.523 -7.957 3.523 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.662 -9.089 4.842 1.00 0.00 H new ATOM 475 N SER A 35 -0.879 -5.993 1.597 1.00 0.00 N ATOM 476 CA SER A 35 -1.941 -5.102 1.143 1.00 0.00 C ATOM 477 C SER A 35 -1.969 -3.823 1.974 1.00 0.00 C ATOM 478 O SER A 35 -1.383 -3.758 3.055 1.00 0.00 O ATOM 479 CB SER A 35 -3.296 -5.807 1.225 1.00 0.00 C ATOM 480 OG SER A 35 -3.489 -6.396 2.499 1.00 0.00 O ATOM 0 H SER A 35 -1.053 -6.430 2.502 1.00 0.00 H new ATOM 0 HA SER A 35 -1.740 -4.836 0.105 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.094 -5.091 1.027 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.357 -6.574 0.453 1.00 0.00 H new ATOM 0 HG SER A 35 -4.436 -6.342 2.744 1.00 0.00 H new ATOM 486 N PHE A 36 -2.654 -2.806 1.461 1.00 0.00 N ATOM 487 CA PHE A 36 -2.758 -1.527 2.154 1.00 0.00 C ATOM 488 C PHE A 36 -4.058 -0.816 1.788 1.00 0.00 C ATOM 489 O PHE A 36 -4.372 -0.638 0.611 1.00 0.00 O ATOM 490 CB PHE A 36 -1.562 -0.638 1.810 1.00 0.00 C ATOM 491 CG PHE A 36 -0.238 -1.332 1.951 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.117 -2.357 1.089 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.651 -0.961 2.947 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.335 -2.998 1.216 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.871 -1.598 3.079 1.00 0.00 C ATOM 496 CZ PHE A 36 2.213 -2.619 2.213 1.00 0.00 C ATOM 0 H PHE A 36 -3.145 -2.843 0.568 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.760 -1.721 3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.668 -0.280 0.786 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.574 0.239 2.457 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.566 -2.659 0.309 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.388 -0.165 3.628 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.600 -3.794 0.536 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.556 -1.298 3.858 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.165 -3.120 2.315 1.00 0.00 H new ATOM 506 N CYS A 37 -4.810 -0.411 2.806 1.00 0.00 N ATOM 507 CA CYS A 37 -6.076 0.281 2.595 1.00 0.00 C ATOM 508 C CYS A 37 -5.841 1.739 2.212 1.00 0.00 C ATOM 509 O CYS A 37 -4.765 2.287 2.447 1.00 0.00 O ATOM 510 CB CYS A 37 -6.939 0.205 3.855 1.00 0.00 C ATOM 511 SG CYS A 37 -6.251 1.106 5.282 1.00 0.00 S ATOM 0 H CYS A 37 -4.564 -0.550 3.786 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.599 -0.212 1.775 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.928 0.603 3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.072 -0.842 4.129 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.219 0.320 6.317 1.00 0.00 H new ATOM 516 N GLN A 38 -6.857 2.360 1.620 1.00 0.00 N ATOM 517 CA GLN A 38 -6.761 3.755 1.204 1.00 0.00 C ATOM 518 C GLN A 38 -6.305 4.638 2.361 1.00 0.00 C ATOM 519 O GLN A 38 -5.477 5.532 2.185 1.00 0.00 O ATOM 520 CB GLN A 38 -8.110 4.244 0.674 1.00 0.00 C ATOM 521 CG GLN A 38 -8.155 5.742 0.418 1.00 0.00 C ATOM 522 CD GLN A 38 -7.243 6.167 -0.717 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.707 6.575 -1.782 1.00 0.00 O ATOM 524 NE2 GLN A 38 -5.938 6.075 -0.493 1.00 0.00 N ATOM 0 H GLN A 38 -7.755 1.920 1.418 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.020 3.821 0.407 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.339 3.718 -0.253 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.889 3.982 1.390 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.179 6.037 0.187 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.869 6.271 1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.598 5.731 0.405 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.275 6.348 -1.219 1.00 0.00 H new ATOM 533 N LYS A 39 -6.851 4.381 3.545 1.00 0.00 N ATOM 534 CA LYS A 39 -6.500 5.152 4.733 1.00 0.00 C ATOM 535 C LYS A 39 -4.988 5.198 4.924 1.00 0.00 C ATOM 536 O LYS A 39 -4.384 6.271 4.927 1.00 0.00 O ATOM 537 CB LYS A 39 -7.164 4.547 5.972 1.00 0.00 C ATOM 538 CG LYS A 39 -8.678 4.481 5.880 1.00 0.00 C ATOM 539 CD LYS A 39 -9.307 5.856 6.032 1.00 0.00 C ATOM 540 CE LYS A 39 -9.520 6.524 4.682 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.865 6.219 4.120 1.00 0.00 N ATOM 0 H LYS A 39 -7.538 3.645 3.708 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.862 6.171 4.595 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.774 3.541 6.128 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.887 5.136 6.846 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.967 4.052 4.920 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.062 3.817 6.654 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.262 5.765 6.549 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.667 6.483 6.653 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.407 7.603 4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.751 6.190 3.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -10.972 6.692 3.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.964 5.191 3.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.599 6.561 4.772 1.00 0.00 H new ATOM 555 N CYS A 40 -4.380 4.027 5.083 1.00 0.00 N ATOM 556 CA CYS A 40 -2.938 3.933 5.274 1.00 0.00 C ATOM 557 C CYS A 40 -2.191 4.557 4.098 1.00 0.00 C ATOM 558 O CYS A 40 -1.503 5.566 4.252 1.00 0.00 O ATOM 559 CB CYS A 40 -2.518 2.471 5.440 1.00 0.00 C ATOM 560 SG CYS A 40 -3.142 1.687 6.962 1.00 0.00 S ATOM 0 H CYS A 40 -4.864 3.129 5.083 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.681 4.483 6.179 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.872 1.903 4.580 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.430 2.414 5.434 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.366 1.291 6.776 1.00 0.00 H new ATOM 565 N ILE A 41 -2.333 3.949 2.925 1.00 0.00 N ATOM 566 CA ILE A 41 -1.674 4.445 1.724 1.00 0.00 C ATOM 567 C ILE A 41 -1.659 5.970 1.695 1.00 0.00 C ATOM 568 O ILE A 41 -0.618 6.586 1.465 1.00 0.00 O ATOM 569 CB ILE A 41 -2.363 3.926 0.448 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.329 2.397 0.411 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.695 4.506 -0.789 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.466 1.786 -0.378 1.00 0.00 C ATOM 0 H ILE A 41 -2.898 3.112 2.781 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.649 4.074 1.751 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.404 4.248 0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.382 2.073 -0.021 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.360 2.016 1.432 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.194 4.129 -1.682 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.766 5.593 -0.765 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.646 4.211 -0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.378 0.700 -0.361 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.417 2.080 0.067 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.424 2.138 -1.409 1.00 0.00 H new ATOM 584 N ASP A 42 -2.819 6.572 1.932 1.00 0.00 N ATOM 585 CA ASP A 42 -2.939 8.025 1.936 1.00 0.00 C ATOM 586 C ASP A 42 -2.167 8.631 3.104 1.00 0.00 C ATOM 587 O ASP A 42 -1.406 9.583 2.932 1.00 0.00 O ATOM 588 CB ASP A 42 -4.411 8.436 2.013 1.00 0.00 C ATOM 589 CG ASP A 42 -4.658 9.815 1.434 1.00 0.00 C ATOM 590 OD1 ASP A 42 -3.756 10.673 1.538 1.00 0.00 O ATOM 591 OD2 ASP A 42 -5.752 10.036 0.875 1.00 0.00 O ATOM 0 H ASP A 42 -3.690 6.076 2.124 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.512 8.403 1.007 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.018 7.706 1.477 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.736 8.418 3.053 1.00 0.00 H new ATOM 596 N LYS A 43 -2.370 8.074 4.293 1.00 0.00 N ATOM 597 CA LYS A 43 -1.693 8.557 5.490 1.00 0.00 C ATOM 598 C LYS A 43 -0.190 8.676 5.256 1.00 0.00 C ATOM 599 O LYS A 43 0.420 9.693 5.586 1.00 0.00 O ATOM 600 CB LYS A 43 -1.964 7.619 6.668 1.00 0.00 C ATOM 601 CG LYS A 43 -3.335 7.809 7.295 1.00 0.00 C ATOM 602 CD LYS A 43 -3.377 9.043 8.180 1.00 0.00 C ATOM 603 CE LYS A 43 -2.646 8.812 9.494 1.00 0.00 C ATOM 604 NZ LYS A 43 -3.336 7.801 10.342 1.00 0.00 N ATOM 0 H LYS A 43 -2.999 7.287 4.453 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.085 9.547 5.724 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.869 6.587 6.329 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.200 7.776 7.430 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -4.086 7.897 6.510 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.592 6.929 7.884 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.926 9.884 7.654 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.414 9.312 8.382 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.628 8.481 9.290 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.572 9.753 10.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.017 7.898 11.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.364 7.952 10.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.110 6.846 9.997 1.00 0.00 H new ATOM 744 N CYS A 51 7.971 -1.426 -1.100 1.00 0.00 N ATOM 745 CA CYS A 51 7.123 -1.899 -0.012 1.00 0.00 C ATOM 746 C CYS A 51 7.710 -1.511 1.343 1.00 0.00 C ATOM 747 O CYS A 51 8.871 -1.785 1.646 1.00 0.00 O ATOM 748 CB CYS A 51 6.956 -3.418 -0.091 1.00 0.00 C ATOM 749 SG CYS A 51 5.875 -4.115 1.199 1.00 0.00 S ATOM 0 HA CYS A 51 6.146 -1.427 -0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.551 -3.678 -1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.938 -3.885 -0.018 1.00 0.00 H new ATOM 0 HG CYS A 51 6.069 -5.398 1.281 1.00 0.00 H new ATOM 754 N PRO A 52 6.888 -0.858 2.178 1.00 0.00 N ATOM 755 CA PRO A 52 7.302 -0.419 3.513 1.00 0.00 C ATOM 756 C PRO A 52 7.504 -1.588 4.471 1.00 0.00 C ATOM 757 O PRO A 52 8.478 -1.624 5.224 1.00 0.00 O ATOM 758 CB PRO A 52 6.134 0.456 3.977 1.00 0.00 C ATOM 759 CG PRO A 52 4.958 -0.046 3.214 1.00 0.00 C ATOM 760 CD PRO A 52 5.491 -0.498 1.882 1.00 0.00 C ATOM 0 HA PRO A 52 8.260 0.100 3.492 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.976 0.367 5.052 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.321 1.509 3.768 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.474 -0.869 3.740 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.210 0.737 3.090 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.931 -1.348 1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.430 0.293 1.135 1.00 0.00 H new ATOM 768 N ILE A 53 6.580 -2.542 4.436 1.00 0.00 N ATOM 769 CA ILE A 53 6.659 -3.713 5.301 1.00 0.00 C ATOM 770 C ILE A 53 7.946 -4.493 5.052 1.00 0.00 C ATOM 771 O ILE A 53 8.441 -5.193 5.937 1.00 0.00 O ATOM 772 CB ILE A 53 5.455 -4.650 5.090 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.145 -3.879 5.265 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.520 -5.821 6.059 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.944 -3.338 6.663 1.00 0.00 C ATOM 0 H ILE A 53 5.768 -2.527 3.818 1.00 0.00 H new ATOM 0 HA ILE A 53 6.650 -3.349 6.328 1.00 0.00 H new ATOM 0 HB ILE A 53 5.491 -5.042 4.074 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.123 -3.051 4.557 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.311 -4.534 5.014 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.663 -6.475 5.898 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.440 -6.381 5.891 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.504 -5.447 7.083 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.996 -2.803 6.713 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.933 -4.164 7.375 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.758 -2.657 6.910 1.00 0.00 H new ATOM 787 N CYS A 54 8.484 -4.368 3.844 1.00 0.00 N ATOM 788 CA CYS A 54 9.714 -5.059 3.478 1.00 0.00 C ATOM 789 C CYS A 54 10.925 -4.148 3.658 1.00 0.00 C ATOM 790 O CYS A 54 11.977 -4.582 4.128 1.00 0.00 O ATOM 791 CB CYS A 54 9.639 -5.546 2.030 1.00 0.00 C ATOM 792 SG CYS A 54 8.545 -6.981 1.784 1.00 0.00 S ATOM 0 H CYS A 54 8.087 -3.794 3.101 1.00 0.00 H new ATOM 0 HA CYS A 54 9.828 -5.919 4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.293 -4.727 1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.642 -5.806 1.693 1.00 0.00 H new ATOM 0 HG CYS A 54 7.673 -6.709 0.859 1.00 0.00 H new ATOM 797 N ARG A 55 10.767 -2.883 3.282 1.00 0.00 N ATOM 798 CA ARG A 55 11.847 -1.911 3.400 1.00 0.00 C ATOM 799 C ARG A 55 12.453 -1.940 4.800 1.00 0.00 C ATOM 800 O ARG A 55 13.637 -2.234 4.969 1.00 0.00 O ATOM 801 CB ARG A 55 11.333 -0.505 3.084 1.00 0.00 C ATOM 802 CG ARG A 55 12.439 0.515 2.870 1.00 0.00 C ATOM 803 CD ARG A 55 13.161 0.835 4.170 1.00 0.00 C ATOM 804 NE ARG A 55 13.997 2.027 4.053 1.00 0.00 N ATOM 805 CZ ARG A 55 14.873 2.404 4.977 1.00 0.00 C ATOM 806 NH1 ARG A 55 15.028 1.685 6.080 1.00 0.00 N ATOM 807 NH2 ARG A 55 15.597 3.501 4.798 1.00 0.00 N ATOM 0 H ARG A 55 9.902 -2.508 2.893 1.00 0.00 H new ATOM 0 HA ARG A 55 12.622 -2.177 2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.712 -0.547 2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.694 -0.169 3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.153 0.132 2.141 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.017 1.429 2.453 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.429 0.982 4.964 1.00 0.00 H new ATOM 0 HD3 ARG A 55 13.779 -0.014 4.460 1.00 0.00 H new ATOM 0 HE ARG A 55 13.903 2.601 3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.474 0.840 6.220 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.702 1.977 6.788 1.00 0.00 H new ATOM 0 HH21 ARG A 55 15.481 4.056 3.950 1.00 0.00 H new ATOM 0 HH22 ARG A 55 16.270 3.790 5.508 1.00 0.00 H new