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 94:sc= 0.764 USER MOD Set 1.2: A 34 HIS : no HD1:sc= -2.18! K(o=-2.2!,f=-4.8) USER MOD Set 1.3: A 51 CYS SG : rot -177:sc= -0.784 USER MOD Set 1.4: A 54 CYS SG : rot 114:sc= 0.0309 USER MOD Set 2.1: A 19 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 18 CYS SG : rot 161:sc= -0.0782 USER MOD Set 3.2: A 21 CYS SG : rot -47:sc= 1.05 USER MOD Set 3.3: A 37 CYS SG : rot -131:sc= 1.15 USER MOD Set 3.4: A 40 CYS SG : rot 88:sc= 0.495 USER MOD Single : A 35 SER OG : rot -160:sc= -0.3 USER MOD Single : A 38 GLN : amide:sc= -4.83! C(o=-4.8!,f=-8.4!) 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 -9.218 -10.200 0.756 1.00 0.00 N ATOM 206 CA GLU A 16 -8.068 -9.334 0.991 1.00 0.00 C ATOM 207 C GLU A 16 -8.374 -8.304 2.074 1.00 0.00 C ATOM 208 O GLU A 16 -9.536 -8.024 2.367 1.00 0.00 O ATOM 209 CB GLU A 16 -7.663 -8.626 -0.303 1.00 0.00 C ATOM 210 CG GLU A 16 -8.737 -7.703 -0.854 1.00 0.00 C ATOM 211 CD GLU A 16 -9.857 -8.458 -1.543 1.00 0.00 C ATOM 212 OE1 GLU A 16 -9.556 -9.317 -2.397 1.00 0.00 O ATOM 213 OE2 GLU A 16 -11.035 -8.189 -1.227 1.00 0.00 O ATOM 0 HA GLU A 16 -7.240 -9.956 1.331 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.757 -8.048 -0.123 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.419 -9.375 -1.056 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.152 -7.108 -0.040 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.285 -7.007 -1.560 1.00 0.00 H new ATOM 220 N GLU A 17 -7.322 -7.744 2.664 1.00 0.00 N ATOM 221 CA GLU A 17 -7.479 -6.746 3.715 1.00 0.00 C ATOM 222 C GLU A 17 -6.126 -6.172 4.127 1.00 0.00 C ATOM 223 O GLU A 17 -5.127 -6.890 4.188 1.00 0.00 O ATOM 224 CB GLU A 17 -8.177 -7.359 4.932 1.00 0.00 C ATOM 225 CG GLU A 17 -7.450 -8.564 5.507 1.00 0.00 C ATOM 226 CD GLU A 17 -7.853 -9.862 4.835 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.053 -10.203 4.871 1.00 0.00 O ATOM 228 OE2 GLU A 17 -6.965 -10.538 4.273 1.00 0.00 O ATOM 0 H GLU A 17 -6.353 -7.964 2.432 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.094 -5.936 3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.272 -6.599 5.707 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.187 -7.655 4.650 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.375 -8.421 5.398 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.656 -8.633 6.575 1.00 0.00 H new ATOM 235 N CYS A 18 -6.102 -4.874 4.408 1.00 0.00 N ATOM 236 CA CYS A 18 -4.873 -4.201 4.812 1.00 0.00 C ATOM 237 C CYS A 18 -4.084 -5.058 5.798 1.00 0.00 C ATOM 238 O CYS A 18 -4.640 -5.939 6.454 1.00 0.00 O ATOM 239 CB CYS A 18 -5.193 -2.844 5.441 1.00 0.00 C ATOM 240 SG CYS A 18 -3.723 -1.865 5.887 1.00 0.00 S ATOM 0 H CYS A 18 -6.920 -4.266 4.363 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.263 -4.046 3.922 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.802 -2.268 4.745 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.795 -3.003 6.335 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.057 -0.615 6.015 1.00 0.00 H new ATOM 245 N CYS A 19 -2.786 -4.791 5.897 1.00 0.00 N ATOM 246 CA CYS A 19 -1.920 -5.538 6.803 1.00 0.00 C ATOM 247 C CYS A 19 -1.441 -4.653 7.950 1.00 0.00 C ATOM 248 O CYS A 19 -1.301 -5.112 9.084 1.00 0.00 O ATOM 249 CB CYS A 19 -0.719 -6.102 6.043 1.00 0.00 C ATOM 250 SG CYS A 19 -1.039 -7.683 5.226 1.00 0.00 S ATOM 0 H CYS A 19 -2.311 -4.064 5.362 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.497 -6.363 7.221 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.403 -5.376 5.294 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.112 -6.226 6.738 1.00 0.00 H new ATOM 0 HG CYS A 19 0.035 -8.077 4.608 1.00 0.00 H new ATOM 256 N ILE A 20 -1.191 -3.384 7.646 1.00 0.00 N ATOM 257 CA ILE A 20 -0.727 -2.436 8.651 1.00 0.00 C ATOM 258 C ILE A 20 -1.756 -2.267 9.764 1.00 0.00 C ATOM 259 O ILE A 20 -1.496 -2.600 10.921 1.00 0.00 O ATOM 260 CB ILE A 20 -0.429 -1.058 8.030 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.683 -1.175 6.986 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.043 -0.061 9.113 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.912 0.098 6.202 1.00 0.00 C ATOM 0 H ILE A 20 -1.302 -2.989 6.712 1.00 0.00 H new ATOM 0 HA ILE A 20 0.193 -2.844 9.069 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.330 -0.696 7.535 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.610 -1.457 7.485 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.437 -1.980 6.293 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.165 0.908 8.658 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.863 0.040 9.824 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.847 -0.416 9.634 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.714 -0.058 5.481 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.002 0.370 5.675 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.190 0.901 6.885 1.00 0.00 H new ATOM 275 N CYS A 21 -2.927 -1.750 9.407 1.00 0.00 N ATOM 276 CA CYS A 21 -3.997 -1.538 10.374 1.00 0.00 C ATOM 277 C CYS A 21 -4.997 -2.690 10.339 1.00 0.00 C ATOM 278 O CYS A 21 -5.843 -2.818 11.223 1.00 0.00 O ATOM 279 CB CYS A 21 -4.714 -0.217 10.091 1.00 0.00 C ATOM 280 SG CYS A 21 -5.784 -0.252 8.617 1.00 0.00 S ATOM 0 H CYS A 21 -3.159 -1.470 8.454 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.552 -1.496 11.368 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.318 0.049 10.959 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.969 0.569 9.967 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.141 -0.795 7.627 1.00 0.00 H new ATOM 285 N MET A 22 -4.893 -3.526 9.311 1.00 0.00 N ATOM 286 CA MET A 22 -5.787 -4.668 9.161 1.00 0.00 C ATOM 287 C MET A 22 -7.226 -4.278 9.485 1.00 0.00 C ATOM 288 O MET A 22 -7.884 -4.919 10.305 1.00 0.00 O ATOM 289 CB MET A 22 -5.341 -5.815 10.071 1.00 0.00 C ATOM 290 CG MET A 22 -4.066 -6.499 9.604 1.00 0.00 C ATOM 291 SD MET A 22 -4.386 -7.866 8.473 1.00 0.00 S ATOM 292 CE MET A 22 -3.004 -8.943 8.843 1.00 0.00 C ATOM 0 H MET A 22 -4.199 -3.434 8.570 1.00 0.00 H new ATOM 0 HA MET A 22 -5.743 -4.998 8.123 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.189 -5.430 11.079 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.140 -6.554 10.129 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.425 -5.768 9.112 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.519 -6.870 10.471 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.062 -9.836 8.221 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.070 -8.419 8.640 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.038 -9.230 9.894 1.00 0.00 H new ATOM 302 N ASP A 23 -7.708 -3.224 8.836 1.00 0.00 N ATOM 303 CA ASP A 23 -9.070 -2.749 9.054 1.00 0.00 C ATOM 304 C ASP A 23 -10.087 -3.810 8.646 1.00 0.00 C ATOM 305 O ASP A 23 -10.845 -4.309 9.477 1.00 0.00 O ATOM 306 CB ASP A 23 -9.315 -1.460 8.268 1.00 0.00 C ATOM 307 CG ASP A 23 -10.771 -1.039 8.287 1.00 0.00 C ATOM 308 OD1 ASP A 23 -11.244 -0.583 9.350 1.00 0.00 O ATOM 309 OD2 ASP A 23 -11.438 -1.163 7.239 1.00 0.00 O ATOM 0 H ASP A 23 -7.176 -2.682 8.155 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.192 -2.545 10.118 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.703 -0.661 8.686 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.994 -1.600 7.236 1.00 0.00 H new ATOM 314 N GLY A 24 -10.099 -4.148 7.360 1.00 0.00 N ATOM 315 CA GLY A 24 -11.028 -5.147 6.865 1.00 0.00 C ATOM 316 C GLY A 24 -10.939 -5.326 5.362 1.00 0.00 C ATOM 317 O GLY A 24 -11.016 -6.446 4.858 1.00 0.00 O ATOM 0 H GLY A 24 -9.482 -3.748 6.653 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.827 -6.100 7.354 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.044 -4.859 7.134 1.00 0.00 H new ATOM 321 N ARG A 25 -10.780 -4.218 4.644 1.00 0.00 N ATOM 322 CA ARG A 25 -10.685 -4.258 3.190 1.00 0.00 C ATOM 323 C ARG A 25 -9.288 -3.856 2.726 1.00 0.00 C ATOM 324 O ARG A 25 -8.512 -3.278 3.487 1.00 0.00 O ATOM 325 CB ARG A 25 -11.728 -3.331 2.564 1.00 0.00 C ATOM 326 CG ARG A 25 -11.404 -1.854 2.723 1.00 0.00 C ATOM 327 CD ARG A 25 -12.371 -0.984 1.935 1.00 0.00 C ATOM 328 NE ARG A 25 -12.276 0.423 2.315 1.00 0.00 N ATOM 329 CZ ARG A 25 -12.840 1.410 1.628 1.00 0.00 C ATOM 330 NH1 ARG A 25 -13.537 1.145 0.532 1.00 0.00 N ATOM 331 NH2 ARG A 25 -12.709 2.665 2.038 1.00 0.00 N ATOM 0 H ARG A 25 -10.714 -3.283 5.046 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.877 -5.281 2.866 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.817 -3.563 1.503 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.699 -3.532 3.017 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.445 -1.583 3.778 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.385 -1.665 2.385 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.165 -1.086 0.870 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.390 -1.335 2.098 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.747 0.661 3.154 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.641 0.181 0.214 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.969 1.905 0.006 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.175 2.873 2.882 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.143 3.422 1.510 1.00 0.00 H new ATOM 345 N ALA A 26 -8.974 -4.167 1.473 1.00 0.00 N ATOM 346 CA ALA A 26 -7.672 -3.837 0.907 1.00 0.00 C ATOM 347 C ALA A 26 -7.819 -3.172 -0.458 1.00 0.00 C ATOM 348 O ALA A 26 -8.331 -3.775 -1.401 1.00 0.00 O ATOM 349 CB ALA A 26 -6.812 -5.087 0.797 1.00 0.00 C ATOM 0 H ALA A 26 -9.604 -4.647 0.830 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.182 -3.130 1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.843 -4.826 0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.670 -5.519 1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.306 -5.813 0.152 1.00 0.00 H new ATOM 355 N ASP A 27 -7.367 -1.926 -0.555 1.00 0.00 N ATOM 356 CA ASP A 27 -7.448 -1.179 -1.805 1.00 0.00 C ATOM 357 C ASP A 27 -6.499 -1.761 -2.848 1.00 0.00 C ATOM 358 O ASP A 27 -6.862 -1.920 -4.014 1.00 0.00 O ATOM 359 CB ASP A 27 -7.119 0.295 -1.565 1.00 0.00 C ATOM 360 CG ASP A 27 -7.683 1.197 -2.645 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.853 0.997 -3.035 1.00 0.00 O ATOM 362 OD2 ASP A 27 -6.955 2.103 -3.101 1.00 0.00 O ATOM 0 H ASP A 27 -6.941 -1.412 0.217 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.468 -1.259 -2.182 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.516 0.600 -0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.037 0.420 -1.519 1.00 0.00 H new ATOM 367 N LEU A 28 -5.281 -2.077 -2.422 1.00 0.00 N ATOM 368 CA LEU A 28 -4.278 -2.640 -3.319 1.00 0.00 C ATOM 369 C LEU A 28 -3.484 -3.742 -2.625 1.00 0.00 C ATOM 370 O LEU A 28 -3.293 -3.711 -1.409 1.00 0.00 O ATOM 371 CB LEU A 28 -3.330 -1.544 -3.810 1.00 0.00 C ATOM 372 CG LEU A 28 -2.783 -0.601 -2.738 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.594 -1.231 -2.029 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.393 0.735 -3.352 1.00 0.00 C ATOM 0 H LEU A 28 -4.964 -1.953 -1.460 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.795 -3.074 -4.175 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.487 -2.019 -4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.852 -0.948 -4.558 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.567 -0.425 -2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.218 -0.545 -1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.904 -2.162 -1.555 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.806 -1.437 -2.753 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.006 1.394 -2.575 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.625 0.577 -4.109 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.268 1.193 -3.813 1.00 0.00 H new ATOM 386 N ILE A 29 -3.021 -4.712 -3.406 1.00 0.00 N ATOM 387 CA ILE A 29 -2.245 -5.822 -2.866 1.00 0.00 C ATOM 388 C ILE A 29 -0.885 -5.924 -3.548 1.00 0.00 C ATOM 389 O ILE A 29 -0.782 -5.818 -4.771 1.00 0.00 O ATOM 390 CB ILE A 29 -2.989 -7.161 -3.026 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.402 -7.056 -2.448 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.215 -8.281 -2.349 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.432 -6.589 -3.451 1.00 0.00 C ATOM 0 H ILE A 29 -3.170 -4.752 -4.414 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.103 -5.620 -1.804 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.068 -7.392 -4.088 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.700 -8.030 -2.060 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.390 -6.367 -1.604 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.754 -9.221 -2.471 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.228 -8.367 -2.803 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.108 -8.059 -1.287 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.410 -6.538 -2.972 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.158 -5.601 -3.821 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.473 -7.290 -4.284 1.00 0.00 H new ATOM 405 N LEU A 30 0.157 -6.133 -2.751 1.00 0.00 N ATOM 406 CA LEU A 30 1.512 -6.252 -3.278 1.00 0.00 C ATOM 407 C LEU A 30 1.857 -7.709 -3.569 1.00 0.00 C ATOM 408 O LEU A 30 1.278 -8.635 -3.001 1.00 0.00 O ATOM 409 CB LEU A 30 2.519 -5.667 -2.286 1.00 0.00 C ATOM 410 CG LEU A 30 2.564 -4.141 -2.197 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.608 -3.695 -1.185 1.00 0.00 C ATOM 412 CD2 LEU A 30 2.851 -3.535 -3.564 1.00 0.00 C ATOM 0 H LEU A 30 0.090 -6.224 -1.737 1.00 0.00 H new ATOM 0 HA LEU A 30 1.563 -5.692 -4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.295 -6.062 -1.295 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.513 -6.025 -2.554 1.00 0.00 H new ATOM 0 HG LEU A 30 1.589 -3.787 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.625 -2.606 -1.136 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.359 -4.099 -0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.589 -4.060 -1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.879 -2.448 -3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.813 -3.897 -3.928 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.066 -3.826 -4.263 1.00 0.00 H new ATOM 424 N PRO A 31 2.823 -7.919 -4.475 1.00 0.00 N ATOM 425 CA PRO A 31 3.269 -9.261 -4.861 1.00 0.00 C ATOM 426 C PRO A 31 4.030 -9.963 -3.741 1.00 0.00 C ATOM 427 O PRO A 31 4.477 -11.100 -3.898 1.00 0.00 O ATOM 428 CB PRO A 31 4.193 -8.999 -6.053 1.00 0.00 C ATOM 429 CG PRO A 31 4.683 -7.606 -5.854 1.00 0.00 C ATOM 430 CD PRO A 31 3.556 -6.862 -5.192 1.00 0.00 C ATOM 0 HA PRO A 31 2.431 -9.919 -5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.019 -9.710 -6.077 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.659 -9.099 -6.998 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.578 -7.592 -5.232 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.949 -7.146 -6.806 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.926 -6.096 -4.510 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.923 -6.359 -5.923 1.00 0.00 H new ATOM 438 N CYS A 32 4.174 -9.280 -2.611 1.00 0.00 N ATOM 439 CA CYS A 32 4.881 -9.837 -1.464 1.00 0.00 C ATOM 440 C CYS A 32 3.926 -10.069 -0.297 1.00 0.00 C ATOM 441 O CYS A 32 4.334 -10.050 0.865 1.00 0.00 O ATOM 442 CB CYS A 32 6.014 -8.903 -1.034 1.00 0.00 C ATOM 443 SG CYS A 32 5.502 -7.170 -0.803 1.00 0.00 S ATOM 0 H CYS A 32 3.810 -8.338 -2.465 1.00 0.00 H new ATOM 0 HA CYS A 32 5.304 -10.797 -1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.440 -9.272 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.805 -8.940 -1.783 1.00 0.00 H new ATOM 0 HG CYS A 32 5.200 -6.969 0.445 1.00 0.00 H new ATOM 448 N ALA A 33 2.654 -10.287 -0.614 1.00 0.00 N ATOM 449 CA ALA A 33 1.642 -10.524 0.408 1.00 0.00 C ATOM 450 C ALA A 33 1.536 -9.339 1.362 1.00 0.00 C ATOM 451 O ALA A 33 1.656 -9.495 2.577 1.00 0.00 O ATOM 452 CB ALA A 33 1.959 -11.797 1.178 1.00 0.00 C ATOM 0 H ALA A 33 2.300 -10.304 -1.570 1.00 0.00 H new ATOM 0 HA ALA A 33 0.679 -10.643 -0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.195 -11.962 1.938 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.976 -12.643 0.491 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.933 -11.699 1.657 1.00 0.00 H new ATOM 458 N HIS A 34 1.312 -8.154 0.803 1.00 0.00 N ATOM 459 CA HIS A 34 1.189 -6.942 1.604 1.00 0.00 C ATOM 460 C HIS A 34 0.213 -5.961 0.962 1.00 0.00 C ATOM 461 O HIS A 34 0.440 -5.482 -0.149 1.00 0.00 O ATOM 462 CB HIS A 34 2.556 -6.278 1.776 1.00 0.00 C ATOM 463 CG HIS A 34 3.475 -7.028 2.691 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.837 -7.105 2.493 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.220 -7.735 3.817 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.380 -7.828 3.455 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.420 -8.222 4.273 1.00 0.00 N ATOM 0 H HIS A 34 1.212 -8.008 -0.201 1.00 0.00 H new ATOM 0 HA HIS A 34 0.803 -7.223 2.584 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.029 -6.181 0.799 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.415 -5.269 2.163 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.252 -7.888 4.272 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.430 -8.058 3.556 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.549 -8.795 5.107 1.00 0.00 H new ATOM 475 N SER A 35 -0.875 -5.669 1.668 1.00 0.00 N ATOM 476 CA SER A 35 -1.889 -4.750 1.164 1.00 0.00 C ATOM 477 C SER A 35 -1.903 -3.459 1.977 1.00 0.00 C ATOM 478 O SER A 35 -1.330 -3.389 3.064 1.00 0.00 O ATOM 479 CB SER A 35 -3.270 -5.408 1.206 1.00 0.00 C ATOM 480 OG SER A 35 -3.579 -5.861 2.513 1.00 0.00 O ATOM 0 H SER A 35 -1.077 -6.055 2.590 1.00 0.00 H new ATOM 0 HA SER A 35 -1.642 -4.506 0.131 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.026 -4.695 0.876 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.298 -6.247 0.511 1.00 0.00 H new ATOM 0 HG SER A 35 -4.287 -6.537 2.466 1.00 0.00 H new ATOM 486 N PHE A 36 -2.563 -2.437 1.441 1.00 0.00 N ATOM 487 CA PHE A 36 -2.652 -1.147 2.114 1.00 0.00 C ATOM 488 C PHE A 36 -3.975 -0.457 1.796 1.00 0.00 C ATOM 489 O PHE A 36 -4.272 -0.161 0.638 1.00 0.00 O ATOM 490 CB PHE A 36 -1.484 -0.250 1.700 1.00 0.00 C ATOM 491 CG PHE A 36 -0.143 -0.914 1.827 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.191 -1.991 1.020 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.784 -0.463 2.753 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.424 -2.604 1.135 1.00 0.00 C ATOM 495 CE2 PHE A 36 2.018 -1.072 2.871 1.00 0.00 C ATOM 496 CZ PHE A 36 2.339 -2.145 2.062 1.00 0.00 C ATOM 0 H PHE A 36 -3.044 -2.478 0.542 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.603 -1.323 3.189 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.628 0.066 0.667 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.494 0.651 2.313 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.521 -2.355 0.293 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.539 0.374 3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.672 -3.442 0.500 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.732 -0.709 3.596 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.303 -2.623 2.154 1.00 0.00 H new ATOM 506 N CYS A 37 -4.769 -0.206 2.832 1.00 0.00 N ATOM 507 CA CYS A 37 -6.061 0.448 2.665 1.00 0.00 C ATOM 508 C CYS A 37 -5.884 1.923 2.317 1.00 0.00 C ATOM 509 O CYS A 37 -4.823 2.502 2.549 1.00 0.00 O ATOM 510 CB CYS A 37 -6.894 0.310 3.941 1.00 0.00 C ATOM 511 SG CYS A 37 -6.196 1.178 5.382 1.00 0.00 S ATOM 0 H CYS A 37 -4.540 -0.446 3.796 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.584 -0.040 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.897 0.692 3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.997 -0.748 4.182 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.166 0.372 6.401 1.00 0.00 H new ATOM 516 N GLN A 38 -6.931 2.523 1.760 1.00 0.00 N ATOM 517 CA GLN A 38 -6.891 3.930 1.379 1.00 0.00 C ATOM 518 C GLN A 38 -6.370 4.790 2.527 1.00 0.00 C ATOM 519 O GLN A 38 -5.466 5.605 2.344 1.00 0.00 O ATOM 520 CB GLN A 38 -8.283 4.407 0.961 1.00 0.00 C ATOM 521 CG GLN A 38 -8.268 5.703 0.167 1.00 0.00 C ATOM 522 CD GLN A 38 -7.280 6.713 0.715 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.461 7.244 1.811 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.226 6.983 -0.046 1.00 0.00 N ATOM 0 H GLN A 38 -7.817 2.057 1.563 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.210 4.032 0.534 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.760 3.630 0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.894 4.544 1.853 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.020 5.485 -0.872 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.267 6.139 0.172 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.116 6.519 -0.948 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.526 7.654 0.271 1.00 0.00 H new ATOM 533 N LYS A 39 -6.945 4.601 3.709 1.00 0.00 N ATOM 534 CA LYS A 39 -6.539 5.358 4.888 1.00 0.00 C ATOM 535 C LYS A 39 -5.021 5.363 5.034 1.00 0.00 C ATOM 536 O LYS A 39 -4.392 6.421 5.049 1.00 0.00 O ATOM 537 CB LYS A 39 -7.182 4.768 6.145 1.00 0.00 C ATOM 538 CG LYS A 39 -8.678 5.012 6.235 1.00 0.00 C ATOM 539 CD LYS A 39 -8.985 6.418 6.724 1.00 0.00 C ATOM 540 CE LYS A 39 -10.296 6.466 7.494 1.00 0.00 C ATOM 541 NZ LYS A 39 -11.473 6.498 6.584 1.00 0.00 N ATOM 0 H LYS A 39 -7.694 3.930 3.877 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.878 6.387 4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.996 3.694 6.168 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.699 5.195 7.024 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.132 4.859 5.256 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.126 4.284 6.912 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.174 6.768 7.362 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.036 7.097 5.873 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -10.366 5.596 8.147 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -10.309 7.348 8.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -12.347 6.530 7.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -11.420 7.342 5.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.476 5.644 5.990 1.00 0.00 H new ATOM 555 N CYS A 40 -4.438 4.173 5.142 1.00 0.00 N ATOM 556 CA CYS A 40 -2.993 4.040 5.287 1.00 0.00 C ATOM 557 C CYS A 40 -2.265 4.734 4.139 1.00 0.00 C ATOM 558 O CYS A 40 -1.558 5.721 4.347 1.00 0.00 O ATOM 559 CB CYS A 40 -2.599 2.562 5.335 1.00 0.00 C ATOM 560 SG CYS A 40 -3.019 1.731 6.901 1.00 0.00 S ATOM 0 H CYS A 40 -4.944 3.287 5.132 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.701 4.519 6.222 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.091 2.039 4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.525 2.478 5.168 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.233 1.271 6.836 1.00 0.00 H new ATOM 565 N ILE A 41 -2.443 4.213 2.931 1.00 0.00 N ATOM 566 CA ILE A 41 -1.805 4.783 1.751 1.00 0.00 C ATOM 567 C ILE A 41 -1.832 6.307 1.794 1.00 0.00 C ATOM 568 O ILE A 41 -0.798 6.961 1.660 1.00 0.00 O ATOM 569 CB ILE A 41 -2.486 4.305 0.455 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.365 2.786 0.321 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.874 4.999 -0.752 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.433 2.170 -0.556 1.00 0.00 C ATOM 0 H ILE A 41 -3.024 3.396 2.743 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.771 4.440 1.755 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.544 4.564 0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.385 2.542 -0.089 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.417 2.337 1.313 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.366 4.651 -1.660 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.007 6.077 -0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.810 4.768 -0.804 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.285 1.091 -0.606 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.416 2.383 -0.136 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.368 2.592 -1.559 1.00 0.00 H new ATOM 584 N ASP A 42 -3.022 6.867 1.984 1.00 0.00 N ATOM 585 CA ASP A 42 -3.185 8.314 2.048 1.00 0.00 C ATOM 586 C ASP A 42 -2.130 8.940 2.955 1.00 0.00 C ATOM 587 O ASP A 42 -1.506 9.941 2.601 1.00 0.00 O ATOM 588 CB ASP A 42 -4.585 8.670 2.553 1.00 0.00 C ATOM 589 CG ASP A 42 -5.037 10.040 2.087 1.00 0.00 C ATOM 590 OD1 ASP A 42 -5.519 10.146 0.940 1.00 0.00 O ATOM 591 OD2 ASP A 42 -4.910 11.005 2.869 1.00 0.00 O ATOM 0 H ASP A 42 -3.888 6.340 2.096 1.00 0.00 H new ATOM 0 HA ASP A 42 -3.058 8.714 1.042 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.295 7.919 2.207 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.594 8.639 3.643 1.00 0.00 H new ATOM 596 N LYS A 43 -1.935 8.345 4.126 1.00 0.00 N ATOM 597 CA LYS A 43 -0.956 8.843 5.085 1.00 0.00 C ATOM 598 C LYS A 43 0.459 8.725 4.528 1.00 0.00 C ATOM 599 O LYS A 43 1.200 9.706 4.478 1.00 0.00 O ATOM 600 CB LYS A 43 -1.063 8.071 6.402 1.00 0.00 C ATOM 601 CG LYS A 43 -2.377 8.290 7.131 1.00 0.00 C ATOM 602 CD LYS A 43 -2.305 9.489 8.062 1.00 0.00 C ATOM 603 CE LYS A 43 -3.277 9.352 9.224 1.00 0.00 C ATOM 604 NZ LYS A 43 -4.692 9.494 8.782 1.00 0.00 N ATOM 0 H LYS A 43 -2.443 7.516 4.435 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.169 9.896 5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.942 7.007 6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.242 8.367 7.055 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.176 8.439 6.405 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.629 7.398 7.704 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.290 9.593 8.446 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.529 10.398 7.504 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.141 8.381 9.699 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.053 10.109 9.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.324 9.395 9.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.829 10.431 8.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.913 8.756 8.083 1.00 0.00 H new ATOM 744 N CYS A 51 8.522 -1.903 -1.442 1.00 0.00 N ATOM 745 CA CYS A 51 7.507 -2.072 -0.410 1.00 0.00 C ATOM 746 C CYS A 51 8.023 -1.591 0.944 1.00 0.00 C ATOM 747 O CYS A 51 9.162 -1.852 1.330 1.00 0.00 O ATOM 748 CB CYS A 51 7.085 -3.539 -0.314 1.00 0.00 C ATOM 749 SG CYS A 51 6.105 -3.937 1.169 1.00 0.00 S ATOM 0 HA CYS A 51 6.642 -1.469 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.505 -3.797 -1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.978 -4.164 -0.325 1.00 0.00 H new ATOM 0 HG CYS A 51 5.857 -5.213 1.196 1.00 0.00 H new ATOM 754 N PRO A 52 7.165 -0.871 1.682 1.00 0.00 N ATOM 755 CA PRO A 52 7.511 -0.339 3.003 1.00 0.00 C ATOM 756 C PRO A 52 7.646 -1.436 4.053 1.00 0.00 C ATOM 757 O PRO A 52 8.631 -1.485 4.790 1.00 0.00 O ATOM 758 CB PRO A 52 6.331 0.578 3.336 1.00 0.00 C ATOM 759 CG PRO A 52 5.192 0.031 2.547 1.00 0.00 C ATOM 760 CD PRO A 52 5.791 -0.522 1.283 1.00 0.00 C ATOM 0 HA PRO A 52 8.475 0.169 2.998 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.113 0.570 4.404 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.543 1.611 3.061 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.669 -0.747 3.104 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.462 0.809 2.325 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.242 -1.394 0.926 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.781 0.213 0.478 1.00 0.00 H new ATOM 768 N ILE A 53 6.651 -2.315 4.115 1.00 0.00 N ATOM 769 CA ILE A 53 6.661 -3.413 5.074 1.00 0.00 C ATOM 770 C ILE A 53 7.981 -4.174 5.025 1.00 0.00 C ATOM 771 O ILE A 53 8.728 -4.207 6.004 1.00 0.00 O ATOM 772 CB ILE A 53 5.504 -4.396 4.815 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.164 -3.657 4.828 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.512 -5.508 5.854 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.827 -3.041 6.167 1.00 0.00 C ATOM 0 H ILE A 53 5.828 -2.288 3.513 1.00 0.00 H new ATOM 0 HA ILE A 53 6.537 -2.970 6.062 1.00 0.00 H new ATOM 0 HB ILE A 53 5.640 -4.843 3.830 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.183 -2.873 4.071 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.372 -4.352 4.547 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.689 -6.195 5.658 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.457 -6.049 5.800 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.396 -5.077 6.849 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.864 -2.534 6.102 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.775 -3.823 6.925 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.598 -2.321 6.441 1.00 0.00 H new ATOM 787 N CYS A 54 8.264 -4.783 3.879 1.00 0.00 N ATOM 788 CA CYS A 54 9.495 -5.543 3.700 1.00 0.00 C ATOM 789 C CYS A 54 10.709 -4.719 4.121 1.00 0.00 C ATOM 790 O CYS A 54 11.693 -5.259 4.628 1.00 0.00 O ATOM 791 CB CYS A 54 9.643 -5.980 2.241 1.00 0.00 C ATOM 792 SG CYS A 54 8.350 -7.133 1.677 1.00 0.00 S ATOM 0 H CYS A 54 7.657 -4.765 3.060 1.00 0.00 H new ATOM 0 HA CYS A 54 9.441 -6.428 4.333 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.629 -5.095 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.617 -6.451 2.111 1.00 0.00 H new ATOM 0 HG CYS A 54 7.626 -6.560 0.762 1.00 0.00 H new ATOM 797 N ARG A 55 10.632 -3.410 3.906 1.00 0.00 N ATOM 798 CA ARG A 55 11.724 -2.512 4.261 1.00 0.00 C ATOM 799 C ARG A 55 12.324 -2.893 5.611 1.00 0.00 C ATOM 800 O ARG A 55 13.538 -3.059 5.738 1.00 0.00 O ATOM 801 CB ARG A 55 11.229 -1.065 4.302 1.00 0.00 C ATOM 802 CG ARG A 55 12.343 -0.037 4.190 1.00 0.00 C ATOM 803 CD ARG A 55 11.985 1.254 4.911 1.00 0.00 C ATOM 804 NE ARG A 55 13.157 2.092 5.146 1.00 0.00 N ATOM 805 CZ ARG A 55 13.730 2.835 4.206 1.00 0.00 C ATOM 806 NH1 ARG A 55 13.242 2.842 2.973 1.00 0.00 N ATOM 807 NH2 ARG A 55 14.795 3.572 4.497 1.00 0.00 N ATOM 0 H ARG A 55 9.825 -2.948 3.488 1.00 0.00 H new ATOM 0 HA ARG A 55 12.498 -2.603 3.499 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.519 -0.909 3.489 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.687 -0.901 5.234 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.261 -0.447 4.610 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.540 0.175 3.139 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.255 1.808 4.321 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.511 1.018 5.864 1.00 0.00 H new ATOM 0 HE ARG A 55 13.558 2.108 6.084 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.425 2.276 2.745 1.00 0.00 H new ATOM 0 HH12 ARG A 55 13.684 3.413 2.253 1.00 0.00 H new ATOM 0 HH21 ARG A 55 15.175 3.568 5.444 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.234 4.142 3.774 1.00 0.00 H new