USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 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 149:sc= 0.685 USER MOD Set 1.2: A 21 CYS SG : rot -60:sc= 1.22 USER MOD Set 1.3: A 37 CYS SG : rot -129:sc= 0.909 USER MOD Set 1.4: A 40 CYS SG : rot 87:sc= 0.259 USER MOD Set 2.1: A 32 CYS SG : rot 100:sc= 0.17 USER MOD Set 2.2: A 34 HIS : no HD1:sc= -1.21! C(o=-0.64!,f=-6.9!) USER MOD Set 2.3: A 51 CYS SG : rot -168:sc= 0.24 USER MOD Set 2.4: A 54 CYS SG : rot 119:sc= 0.153 USER MOD Single : A 19 CYS SG : rot -15:sc= 0.154 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -170:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.856 K(o=-0.86,f=-0.047) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 168:sc= -0.25 (180deg=-0.339) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -9.319 -10.233 1.533 1.00 0.00 N ATOM 206 CA GLU A 16 -8.086 -9.600 1.984 1.00 0.00 C ATOM 207 C GLU A 16 -8.383 -8.445 2.937 1.00 0.00 C ATOM 208 O GLU A 16 -9.543 -8.121 3.192 1.00 0.00 O ATOM 209 CB GLU A 16 -7.280 -9.092 0.786 1.00 0.00 C ATOM 210 CG GLU A 16 -6.490 -10.180 0.079 1.00 0.00 C ATOM 211 CD GLU A 16 -5.131 -10.417 0.708 1.00 0.00 C ATOM 212 OE1 GLU A 16 -4.286 -9.498 0.661 1.00 0.00 O ATOM 213 OE2 GLU A 16 -4.913 -11.521 1.249 1.00 0.00 O ATOM 0 HA GLU A 16 -7.499 -10.347 2.518 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.960 -8.626 0.072 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.592 -8.317 1.124 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.061 -11.108 0.097 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.359 -9.906 -0.968 1.00 0.00 H new ATOM 220 N GLU A 17 -7.327 -7.830 3.460 1.00 0.00 N ATOM 221 CA GLU A 17 -7.475 -6.714 4.386 1.00 0.00 C ATOM 222 C GLU A 17 -6.117 -6.110 4.732 1.00 0.00 C ATOM 223 O GLU A 17 -5.107 -6.812 4.780 1.00 0.00 O ATOM 224 CB GLU A 17 -8.183 -7.172 5.663 1.00 0.00 C ATOM 225 CG GLU A 17 -7.480 -8.318 6.370 1.00 0.00 C ATOM 226 CD GLU A 17 -7.907 -9.676 5.846 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.046 -9.788 5.346 1.00 0.00 O ATOM 228 OE2 GLU A 17 -7.101 -10.626 5.935 1.00 0.00 O ATOM 0 H GLU A 17 -6.360 -8.086 3.258 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.080 -5.949 3.899 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.262 -6.327 6.348 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.200 -7.478 5.415 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.402 -8.208 6.249 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.688 -8.263 7.439 1.00 0.00 H new ATOM 235 N CYS A 18 -6.101 -4.803 4.972 1.00 0.00 N ATOM 236 CA CYS A 18 -4.869 -4.103 5.312 1.00 0.00 C ATOM 237 C CYS A 18 -4.062 -4.890 6.341 1.00 0.00 C ATOM 238 O CYS A 18 -4.572 -5.823 6.963 1.00 0.00 O ATOM 239 CB CYS A 18 -5.184 -2.707 5.856 1.00 0.00 C ATOM 240 SG CYS A 18 -3.738 -1.605 5.957 1.00 0.00 S ATOM 0 H CYS A 18 -6.928 -4.207 4.937 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.273 -4.007 4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.938 -2.243 5.220 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.622 -2.806 6.849 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.116 -0.375 5.773 1.00 0.00 H new ATOM 245 N CYS A 19 -2.802 -4.508 6.513 1.00 0.00 N ATOM 246 CA CYS A 19 -1.923 -5.179 7.466 1.00 0.00 C ATOM 247 C CYS A 19 -1.564 -4.250 8.621 1.00 0.00 C ATOM 248 O CYS A 19 -1.365 -4.698 9.751 1.00 0.00 O ATOM 249 CB CYS A 19 -0.651 -5.659 6.766 1.00 0.00 C ATOM 250 SG CYS A 19 0.625 -6.269 7.893 1.00 0.00 S ATOM 0 H CYS A 19 -2.365 -3.738 6.006 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.454 -6.041 7.869 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.912 -6.452 6.066 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.240 -4.838 6.179 1.00 0.00 H new ATOM 0 HG CYS A 19 0.352 -5.887 9.105 1.00 0.00 H new ATOM 256 N ILE A 20 -1.481 -2.957 8.329 1.00 0.00 N ATOM 257 CA ILE A 20 -1.145 -1.965 9.344 1.00 0.00 C ATOM 258 C ILE A 20 -2.302 -1.758 10.314 1.00 0.00 C ATOM 259 O ILE A 20 -2.135 -1.865 11.530 1.00 0.00 O ATOM 260 CB ILE A 20 -0.774 -0.613 8.708 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.461 -0.764 7.817 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.530 0.431 9.788 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.749 0.456 6.971 1.00 0.00 C ATOM 0 H ILE A 20 -1.642 -2.571 7.399 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.283 -2.350 9.888 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.607 -0.280 8.088 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.328 -0.974 8.444 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.324 -1.625 7.163 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.269 1.381 9.323 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.434 0.555 10.385 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.287 0.105 10.431 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.638 0.277 6.366 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.101 0.655 6.318 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.918 1.316 7.619 1.00 0.00 H new ATOM 275 N CYS A 21 -3.478 -1.463 9.770 1.00 0.00 N ATOM 276 CA CYS A 21 -4.665 -1.241 10.587 1.00 0.00 C ATOM 277 C CYS A 21 -5.489 -2.520 10.707 1.00 0.00 C ATOM 278 O CYS A 21 -6.058 -2.807 11.759 1.00 0.00 O ATOM 279 CB CYS A 21 -5.522 -0.125 9.986 1.00 0.00 C ATOM 280 SG CYS A 21 -6.177 -0.500 8.328 1.00 0.00 S ATOM 0 H CYS A 21 -3.634 -1.372 8.766 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.339 -0.944 11.584 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.357 0.079 10.657 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.927 0.786 9.932 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.190 -0.703 7.507 1.00 0.00 H new ATOM 285 N MET A 22 -5.546 -3.285 9.621 1.00 0.00 N ATOM 286 CA MET A 22 -6.299 -4.534 9.605 1.00 0.00 C ATOM 287 C MET A 22 -7.770 -4.287 9.925 1.00 0.00 C ATOM 288 O MET A 22 -8.416 -5.100 10.585 1.00 0.00 O ATOM 289 CB MET A 22 -5.706 -5.524 10.610 1.00 0.00 C ATOM 290 CG MET A 22 -4.535 -6.321 10.058 1.00 0.00 C ATOM 291 SD MET A 22 -4.240 -7.846 10.974 1.00 0.00 S ATOM 292 CE MET A 22 -2.785 -7.400 11.917 1.00 0.00 C ATOM 0 H MET A 22 -5.080 -3.062 8.741 1.00 0.00 H new ATOM 0 HA MET A 22 -6.230 -4.958 8.603 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.379 -4.979 11.495 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.486 -6.214 10.931 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.725 -6.561 9.012 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.636 -5.705 10.086 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.480 -8.244 12.536 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.976 -7.138 11.235 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.013 -6.546 12.555 1.00 0.00 H new ATOM 302 N ASP A 23 -8.292 -3.160 9.454 1.00 0.00 N ATOM 303 CA ASP A 23 -9.687 -2.806 9.689 1.00 0.00 C ATOM 304 C ASP A 23 -10.599 -3.492 8.678 1.00 0.00 C ATOM 305 O ASP A 23 -11.337 -4.417 9.018 1.00 0.00 O ATOM 306 CB ASP A 23 -9.870 -1.290 9.614 1.00 0.00 C ATOM 307 CG ASP A 23 -9.634 -0.611 10.948 1.00 0.00 C ATOM 308 OD1 ASP A 23 -10.263 -1.025 11.944 1.00 0.00 O ATOM 309 OD2 ASP A 23 -8.820 0.336 10.997 1.00 0.00 O ATOM 0 H ASP A 23 -7.770 -2.476 8.907 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.960 -3.148 10.687 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.182 -0.880 8.875 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.879 -1.066 9.269 1.00 0.00 H new ATOM 314 N GLY A 24 -10.545 -3.033 7.431 1.00 0.00 N ATOM 315 CA GLY A 24 -11.372 -3.613 6.390 1.00 0.00 C ATOM 316 C GLY A 24 -10.552 -4.218 5.268 1.00 0.00 C ATOM 317 O GLY A 24 -9.360 -4.478 5.431 1.00 0.00 O ATOM 0 H GLY A 24 -9.943 -2.269 7.124 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.011 -4.382 6.824 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.029 -2.845 5.982 1.00 0.00 H new ATOM 321 N ARG A 25 -11.192 -4.445 4.125 1.00 0.00 N ATOM 322 CA ARG A 25 -10.514 -5.027 2.973 1.00 0.00 C ATOM 323 C ARG A 25 -9.312 -4.180 2.564 1.00 0.00 C ATOM 324 O ARG A 25 -9.009 -3.170 3.197 1.00 0.00 O ATOM 325 CB ARG A 25 -11.484 -5.157 1.796 1.00 0.00 C ATOM 326 CG ARG A 25 -11.793 -3.835 1.113 1.00 0.00 C ATOM 327 CD ARG A 25 -12.110 -4.030 -0.361 1.00 0.00 C ATOM 328 NE ARG A 25 -12.842 -2.896 -0.918 1.00 0.00 N ATOM 329 CZ ARG A 25 -13.468 -2.929 -2.090 1.00 0.00 C ATOM 330 NH1 ARG A 25 -13.450 -4.033 -2.823 1.00 0.00 N ATOM 331 NH2 ARG A 25 -14.113 -1.856 -2.529 1.00 0.00 N ATOM 0 H ARG A 25 -12.178 -4.235 3.972 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.159 -6.018 3.254 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.063 -5.845 1.063 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.415 -5.600 2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.639 -3.357 1.608 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.941 -3.163 1.217 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.182 -4.170 -0.916 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.698 -4.939 -0.488 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.875 -2.031 -0.378 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.955 -4.860 -2.488 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.931 -4.056 -3.722 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.129 -1.005 -1.967 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.593 -1.882 -3.429 1.00 0.00 H new ATOM 345 N ALA A 26 -8.633 -4.601 1.502 1.00 0.00 N ATOM 346 CA ALA A 26 -7.465 -3.881 1.009 1.00 0.00 C ATOM 347 C ALA A 26 -7.744 -3.250 -0.352 1.00 0.00 C ATOM 348 O ALA A 26 -8.392 -3.855 -1.206 1.00 0.00 O ATOM 349 CB ALA A 26 -6.266 -4.813 0.925 1.00 0.00 C ATOM 0 H ALA A 26 -8.871 -5.436 0.967 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.239 -3.080 1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.402 -4.261 0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.045 -5.212 1.915 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.490 -5.634 0.244 1.00 0.00 H new ATOM 355 N ASP A 27 -7.251 -2.032 -0.546 1.00 0.00 N ATOM 356 CA ASP A 27 -7.447 -1.320 -1.803 1.00 0.00 C ATOM 357 C ASP A 27 -6.530 -1.873 -2.890 1.00 0.00 C ATOM 358 O ASP A 27 -6.908 -1.942 -4.060 1.00 0.00 O ATOM 359 CB ASP A 27 -7.187 0.176 -1.613 1.00 0.00 C ATOM 360 CG ASP A 27 -8.410 0.916 -1.108 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.619 0.948 0.123 1.00 0.00 O ATOM 362 OD2 ASP A 27 -9.158 1.464 -1.944 1.00 0.00 O ATOM 0 H ASP A 27 -6.713 -1.517 0.151 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.481 -1.465 -2.116 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.367 0.313 -0.909 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.869 0.610 -2.561 1.00 0.00 H new ATOM 367 N LEU A 28 -5.324 -2.266 -2.496 1.00 0.00 N ATOM 368 CA LEU A 28 -4.352 -2.813 -3.436 1.00 0.00 C ATOM 369 C LEU A 28 -3.528 -3.919 -2.786 1.00 0.00 C ATOM 370 O LEU A 28 -3.402 -3.975 -1.562 1.00 0.00 O ATOM 371 CB LEU A 28 -3.429 -1.706 -3.947 1.00 0.00 C ATOM 372 CG LEU A 28 -2.637 -0.947 -2.882 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.418 -1.748 -2.450 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.221 0.422 -3.400 1.00 0.00 C ATOM 0 H LEU A 28 -4.996 -2.216 -1.532 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.898 -3.240 -4.278 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.723 -2.146 -4.652 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.030 -0.988 -4.505 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.279 -0.805 -2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.867 -1.192 -1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.739 -2.704 -2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.774 -1.923 -3.312 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.658 0.947 -2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.597 0.302 -4.286 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.109 0.999 -3.658 1.00 0.00 H new ATOM 386 N ILE A 29 -2.966 -4.795 -3.612 1.00 0.00 N ATOM 387 CA ILE A 29 -2.150 -5.897 -3.117 1.00 0.00 C ATOM 388 C ILE A 29 -0.830 -5.987 -3.874 1.00 0.00 C ATOM 389 O ILE A 29 -0.806 -5.984 -5.105 1.00 0.00 O ATOM 390 CB ILE A 29 -2.890 -7.242 -3.236 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.256 -7.160 -2.552 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.055 -8.361 -2.630 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.267 -8.142 -3.102 1.00 0.00 C ATOM 0 H ILE A 29 -3.061 -4.763 -4.627 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.949 -5.694 -2.065 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.046 -7.462 -4.292 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.130 -7.340 -1.484 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.648 -6.149 -2.661 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.591 -9.306 -2.722 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.103 -8.431 -3.157 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.872 -8.149 -1.577 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.212 -8.028 -2.570 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.422 -7.948 -4.163 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.897 -9.158 -2.969 1.00 0.00 H new ATOM 405 N LEU A 30 0.268 -6.068 -3.130 1.00 0.00 N ATOM 406 CA LEU A 30 1.594 -6.161 -3.730 1.00 0.00 C ATOM 407 C LEU A 30 1.975 -7.616 -3.986 1.00 0.00 C ATOM 408 O LEU A 30 1.470 -8.537 -3.345 1.00 0.00 O ATOM 409 CB LEU A 30 2.634 -5.501 -2.823 1.00 0.00 C ATOM 410 CG LEU A 30 2.635 -3.973 -2.803 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.543 -3.453 -1.700 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.066 -3.422 -4.155 1.00 0.00 C ATOM 0 H LEU A 30 0.266 -6.071 -2.110 1.00 0.00 H new ATOM 0 HA LEU A 30 1.571 -5.637 -4.686 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.477 -5.857 -1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.623 -5.841 -3.131 1.00 0.00 H new ATOM 0 HG LEU A 30 1.620 -3.632 -2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.530 -2.363 -1.702 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.190 -3.818 -0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.561 -3.804 -1.871 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.061 -2.333 -4.122 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.071 -3.773 -4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.375 -3.765 -4.925 1.00 0.00 H new ATOM 424 N PRO A 31 2.889 -7.829 -4.944 1.00 0.00 N ATOM 425 CA PRO A 31 3.361 -9.169 -5.305 1.00 0.00 C ATOM 426 C PRO A 31 4.218 -9.796 -4.211 1.00 0.00 C ATOM 427 O PRO A 31 4.744 -10.897 -4.374 1.00 0.00 O ATOM 428 CB PRO A 31 4.195 -8.924 -6.564 1.00 0.00 C ATOM 429 CG PRO A 31 4.643 -7.508 -6.453 1.00 0.00 C ATOM 430 CD PRO A 31 3.534 -6.777 -5.749 1.00 0.00 C ATOM 0 HA PRO A 31 2.536 -9.866 -5.453 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.045 -9.605 -6.615 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.605 -9.083 -7.467 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.575 -7.436 -5.892 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.830 -7.079 -7.438 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.918 -5.971 -5.124 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.837 -6.328 -6.456 1.00 0.00 H new ATOM 438 N CYS A 32 4.356 -9.087 -3.095 1.00 0.00 N ATOM 439 CA CYS A 32 5.150 -9.574 -1.973 1.00 0.00 C ATOM 440 C CYS A 32 4.253 -9.976 -0.806 1.00 0.00 C ATOM 441 O CYS A 32 4.709 -10.086 0.332 1.00 0.00 O ATOM 442 CB CYS A 32 6.143 -8.502 -1.521 1.00 0.00 C ATOM 443 SG CYS A 32 5.388 -6.874 -1.205 1.00 0.00 S ATOM 0 H CYS A 32 3.928 -8.173 -2.944 1.00 0.00 H new ATOM 0 HA CYS A 32 5.701 -10.454 -2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.640 -8.842 -0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.914 -8.391 -2.284 1.00 0.00 H new ATOM 0 HG CYS A 32 5.199 -6.724 0.072 1.00 0.00 H new ATOM 448 N ALA A 33 2.975 -10.194 -1.097 1.00 0.00 N ATOM 449 CA ALA A 33 2.014 -10.586 -0.073 1.00 0.00 C ATOM 450 C ALA A 33 1.807 -9.467 0.943 1.00 0.00 C ATOM 451 O ALA A 33 1.697 -9.718 2.143 1.00 0.00 O ATOM 452 CB ALA A 33 2.476 -11.856 0.625 1.00 0.00 C ATOM 0 H ALA A 33 2.581 -10.106 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 33 1.059 -10.779 -0.561 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.749 -12.137 1.387 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.566 -12.660 -0.105 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.444 -11.682 1.094 1.00 0.00 H new ATOM 458 N HIS A 34 1.756 -8.232 0.454 1.00 0.00 N ATOM 459 CA HIS A 34 1.563 -7.074 1.320 1.00 0.00 C ATOM 460 C HIS A 34 0.528 -6.121 0.729 1.00 0.00 C ATOM 461 O HIS A 34 0.683 -5.639 -0.393 1.00 0.00 O ATOM 462 CB HIS A 34 2.888 -6.341 1.530 1.00 0.00 C ATOM 463 CG HIS A 34 3.848 -7.079 2.411 1.00 0.00 C ATOM 464 ND1 HIS A 34 5.181 -7.245 2.099 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.662 -7.695 3.602 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.773 -7.933 3.059 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.873 -8.218 3.983 1.00 0.00 N ATOM 0 H HIS A 34 1.846 -8.007 -0.537 1.00 0.00 H new ATOM 0 HA HIS A 34 1.197 -7.428 2.283 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.356 -6.169 0.561 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.687 -5.362 1.965 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.734 -7.762 4.150 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.815 -8.215 3.084 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.049 -8.742 4.840 1.00 0.00 H new ATOM 475 N SER A 35 -0.527 -5.855 1.492 1.00 0.00 N ATOM 476 CA SER A 35 -1.590 -4.963 1.042 1.00 0.00 C ATOM 477 C SER A 35 -1.721 -3.761 1.973 1.00 0.00 C ATOM 478 O SER A 35 -1.253 -3.789 3.112 1.00 0.00 O ATOM 479 CB SER A 35 -2.920 -5.715 0.972 1.00 0.00 C ATOM 480 OG SER A 35 -3.434 -5.966 2.268 1.00 0.00 O ATOM 0 H SER A 35 -0.669 -6.244 2.424 1.00 0.00 H new ATOM 0 HA SER A 35 -1.331 -4.603 0.046 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.641 -5.132 0.398 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.780 -6.658 0.444 1.00 0.00 H new ATOM 0 HG SER A 35 -4.196 -6.580 2.205 1.00 0.00 H new ATOM 486 N PHE A 36 -2.362 -2.707 1.481 1.00 0.00 N ATOM 487 CA PHE A 36 -2.555 -1.494 2.267 1.00 0.00 C ATOM 488 C PHE A 36 -3.837 -0.777 1.855 1.00 0.00 C ATOM 489 O PHE A 36 -4.097 -0.577 0.668 1.00 0.00 O ATOM 490 CB PHE A 36 -1.357 -0.556 2.100 1.00 0.00 C ATOM 491 CG PHE A 36 -0.033 -1.232 2.315 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.451 -2.147 1.394 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.729 -0.951 3.439 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.669 -2.770 1.589 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.948 -1.571 3.638 1.00 0.00 C ATOM 496 CZ PHE A 36 2.418 -2.482 2.713 1.00 0.00 C ATOM 0 H PHE A 36 -2.757 -2.668 0.541 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.640 -1.781 3.315 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.379 -0.127 1.098 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.452 0.271 2.803 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.131 -2.376 0.513 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.366 -0.240 4.167 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.035 -3.481 0.863 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.533 -1.343 4.517 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.370 -2.968 2.868 1.00 0.00 H new ATOM 506 N CYS A 37 -4.636 -0.391 2.844 1.00 0.00 N ATOM 507 CA CYS A 37 -5.892 0.302 2.587 1.00 0.00 C ATOM 508 C CYS A 37 -5.644 1.769 2.247 1.00 0.00 C ATOM 509 O CYS A 37 -4.673 2.367 2.710 1.00 0.00 O ATOM 510 CB CYS A 37 -6.815 0.198 3.803 1.00 0.00 C ATOM 511 SG CYS A 37 -6.298 1.222 5.219 1.00 0.00 S ATOM 0 H CYS A 37 -4.435 -0.547 3.832 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.373 -0.175 1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.823 0.489 3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.864 -0.844 4.120 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.269 0.492 6.295 1.00 0.00 H new ATOM 516 N GLN A 38 -6.529 2.341 1.437 1.00 0.00 N ATOM 517 CA GLN A 38 -6.405 3.737 1.035 1.00 0.00 C ATOM 518 C GLN A 38 -6.006 4.611 2.219 1.00 0.00 C ATOM 519 O GLN A 38 -4.988 5.303 2.179 1.00 0.00 O ATOM 520 CB GLN A 38 -7.722 4.237 0.438 1.00 0.00 C ATOM 521 CG GLN A 38 -7.826 4.031 -1.064 1.00 0.00 C ATOM 522 CD GLN A 38 -7.040 5.063 -1.850 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.595 6.055 -2.323 1.00 0.00 O ATOM 524 NE2 GLN A 38 -5.740 4.834 -1.993 1.00 0.00 N ATOM 0 H GLN A 38 -7.339 1.860 1.047 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.623 3.803 0.278 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.550 3.723 0.925 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.832 5.299 0.659 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.464 3.034 -1.316 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.874 4.074 -1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.321 3.999 -1.584 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.160 5.494 -2.512 1.00 0.00 H new ATOM 533 N LYS A 39 -6.814 4.576 3.273 1.00 0.00 N ATOM 534 CA LYS A 39 -6.545 5.364 4.471 1.00 0.00 C ATOM 535 C LYS A 39 -5.052 5.390 4.781 1.00 0.00 C ATOM 536 O LYS A 39 -4.434 6.454 4.818 1.00 0.00 O ATOM 537 CB LYS A 39 -7.316 4.794 5.664 1.00 0.00 C ATOM 538 CG LYS A 39 -8.772 5.223 5.709 1.00 0.00 C ATOM 539 CD LYS A 39 -8.907 6.706 6.008 1.00 0.00 C ATOM 540 CE LYS A 39 -10.327 7.065 6.418 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.613 8.513 6.221 1.00 0.00 N ATOM 0 H LYS A 39 -7.661 4.010 3.322 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.877 6.386 4.287 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.268 3.706 5.630 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.825 5.107 6.586 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.248 4.999 4.754 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.298 4.648 6.471 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.216 6.982 6.805 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.625 7.283 5.127 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -11.033 6.473 5.836 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -10.479 6.804 7.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.590 8.717 6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.956 9.078 6.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.493 8.757 5.217 1.00 0.00 H new ATOM 555 N CYS A 40 -4.478 4.212 5.002 1.00 0.00 N ATOM 556 CA CYS A 40 -3.057 4.100 5.309 1.00 0.00 C ATOM 557 C CYS A 40 -2.208 4.617 4.151 1.00 0.00 C ATOM 558 O CYS A 40 -1.478 5.598 4.293 1.00 0.00 O ATOM 559 CB CYS A 40 -2.693 2.645 5.612 1.00 0.00 C ATOM 560 SG CYS A 40 -3.347 2.030 7.198 1.00 0.00 S ATOM 0 H CYS A 40 -4.975 3.322 4.974 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.851 4.710 6.188 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.068 2.013 4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.607 2.546 5.616 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.549 1.568 7.022 1.00 0.00 H new ATOM 565 N ILE A 41 -2.310 3.950 3.006 1.00 0.00 N ATOM 566 CA ILE A 41 -1.554 4.343 1.823 1.00 0.00 C ATOM 567 C ILE A 41 -1.426 5.859 1.731 1.00 0.00 C ATOM 568 O ILE A 41 -0.349 6.386 1.448 1.00 0.00 O ATOM 569 CB ILE A 41 -2.210 3.815 0.534 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.222 2.285 0.532 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.478 4.346 -0.689 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.182 1.690 -0.476 1.00 0.00 C ATOM 0 H ILE A 41 -2.909 3.135 2.873 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.562 3.902 1.922 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.241 4.168 0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.216 1.922 0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.487 1.930 1.528 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.954 3.964 -1.592 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.517 5.435 -0.692 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.438 4.020 -0.661 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.138 0.602 -0.422 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.196 2.024 -0.254 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.904 2.015 -1.479 1.00 0.00 H new ATOM 584 N ASP A 42 -2.530 6.556 1.974 1.00 0.00 N ATOM 585 CA ASP A 42 -2.542 8.014 1.922 1.00 0.00 C ATOM 586 C ASP A 42 -1.887 8.607 3.165 1.00 0.00 C ATOM 587 O ASP A 42 -1.110 9.558 3.077 1.00 0.00 O ATOM 588 CB ASP A 42 -3.976 8.529 1.790 1.00 0.00 C ATOM 589 CG ASP A 42 -4.048 9.860 1.066 1.00 0.00 C ATOM 590 OD1 ASP A 42 -3.181 10.114 0.205 1.00 0.00 O ATOM 591 OD2 ASP A 42 -4.972 10.647 1.363 1.00 0.00 O ATOM 0 H ASP A 42 -3.429 6.135 2.209 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.971 8.327 1.048 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.575 7.794 1.253 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.414 8.634 2.782 1.00 0.00 H new ATOM 596 N LYS A 43 -2.207 8.041 4.324 1.00 0.00 N ATOM 597 CA LYS A 43 -1.651 8.513 5.586 1.00 0.00 C ATOM 598 C LYS A 43 -0.127 8.435 5.572 1.00 0.00 C ATOM 599 O LYS A 43 0.557 9.450 5.698 1.00 0.00 O ATOM 600 CB LYS A 43 -2.204 7.688 6.751 1.00 0.00 C ATOM 601 CG LYS A 43 -3.511 8.225 7.309 1.00 0.00 C ATOM 602 CD LYS A 43 -3.702 7.825 8.762 1.00 0.00 C ATOM 603 CE LYS A 43 -4.104 6.364 8.890 1.00 0.00 C ATOM 604 NZ LYS A 43 -5.539 6.153 8.553 1.00 0.00 N ATOM 0 H LYS A 43 -2.849 7.254 4.415 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.943 9.555 5.716 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.355 6.661 6.419 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.462 7.659 7.549 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.525 9.312 7.225 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.344 7.849 6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.778 7.999 9.313 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.467 8.455 9.216 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.483 5.757 8.231 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.916 6.023 9.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.726 5.135 8.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.135 6.542 9.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.760 6.635 7.658 1.00 0.00 H new ATOM 744 N CYS A 51 7.562 -1.231 -1.304 1.00 0.00 N ATOM 745 CA CYS A 51 6.767 -1.706 -0.178 1.00 0.00 C ATOM 746 C CYS A 51 7.431 -1.345 1.148 1.00 0.00 C ATOM 747 O CYS A 51 8.630 -1.548 1.345 1.00 0.00 O ATOM 748 CB CYS A 51 6.572 -3.221 -0.267 1.00 0.00 C ATOM 749 SG CYS A 51 5.803 -3.960 1.210 1.00 0.00 S ATOM 0 HA CYS A 51 5.793 -1.218 -0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.954 -3.447 -1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.541 -3.692 -0.433 1.00 0.00 H new ATOM 0 HG CYS A 51 5.902 -5.255 1.149 1.00 0.00 H new ATOM 754 N PRO A 52 6.636 -0.797 2.079 1.00 0.00 N ATOM 755 CA PRO A 52 7.125 -0.397 3.401 1.00 0.00 C ATOM 756 C PRO A 52 7.484 -1.596 4.273 1.00 0.00 C ATOM 757 O PRO A 52 8.574 -1.656 4.843 1.00 0.00 O ATOM 758 CB PRO A 52 5.940 0.364 4.002 1.00 0.00 C ATOM 759 CG PRO A 52 4.744 -0.184 3.303 1.00 0.00 C ATOM 760 CD PRO A 52 5.198 -0.527 1.911 1.00 0.00 C ATOM 0 HA PRO A 52 8.040 0.192 3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.875 0.209 5.079 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.036 1.438 3.840 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.362 -1.066 3.817 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.936 0.547 3.281 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.669 -1.395 1.518 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.022 0.295 1.217 1.00 0.00 H new ATOM 768 N ILE A 53 6.562 -2.547 4.372 1.00 0.00 N ATOM 769 CA ILE A 53 6.784 -3.745 5.174 1.00 0.00 C ATOM 770 C ILE A 53 8.121 -4.394 4.833 1.00 0.00 C ATOM 771 O ILE A 53 8.974 -4.577 5.702 1.00 0.00 O ATOM 772 CB ILE A 53 5.658 -4.775 4.969 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.301 -4.155 5.309 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.910 -6.011 5.820 1.00 0.00 C ATOM 775 CD1 ILE A 53 4.012 -4.110 6.793 1.00 0.00 C ATOM 0 H ILE A 53 5.655 -2.512 3.908 1.00 0.00 H new ATOM 0 HA ILE A 53 6.792 -3.430 6.218 1.00 0.00 H new ATOM 0 HB ILE A 53 5.646 -5.075 3.921 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.263 -3.142 4.909 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.516 -4.724 4.811 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.106 -6.730 5.664 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.860 -6.462 5.534 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.945 -5.728 6.872 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.034 -3.658 6.960 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.017 -5.123 7.196 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.776 -3.516 7.295 1.00 0.00 H new ATOM 787 N CYS A 54 8.298 -4.740 3.562 1.00 0.00 N ATOM 788 CA CYS A 54 9.531 -5.368 3.105 1.00 0.00 C ATOM 789 C CYS A 54 10.745 -4.529 3.493 1.00 0.00 C ATOM 790 O CYS A 54 11.806 -5.065 3.814 1.00 0.00 O ATOM 791 CB CYS A 54 9.497 -5.563 1.588 1.00 0.00 C ATOM 792 SG CYS A 54 8.420 -6.926 1.037 1.00 0.00 S ATOM 0 H CYS A 54 7.602 -4.596 2.830 1.00 0.00 H new ATOM 0 HA CYS A 54 9.614 -6.341 3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.161 -4.637 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.511 -5.749 1.234 1.00 0.00 H new ATOM 0 HG CYS A 54 7.484 -6.455 0.267 1.00 0.00 H new ATOM 797 N ARG A 55 10.582 -3.211 3.461 1.00 0.00 N ATOM 798 CA ARG A 55 11.664 -2.298 3.809 1.00 0.00 C ATOM 799 C ARG A 55 12.388 -2.767 5.067 1.00 0.00 C ATOM 800 O ARG A 55 13.609 -2.649 5.174 1.00 0.00 O ATOM 801 CB ARG A 55 11.119 -0.883 4.018 1.00 0.00 C ATOM 802 CG ARG A 55 12.169 0.204 3.858 1.00 0.00 C ATOM 803 CD ARG A 55 11.744 1.494 4.541 1.00 0.00 C ATOM 804 NE ARG A 55 12.641 2.602 4.225 1.00 0.00 N ATOM 805 CZ ARG A 55 13.775 2.838 4.874 1.00 0.00 C ATOM 806 NH1 ARG A 55 14.150 2.047 5.869 1.00 0.00 N ATOM 807 NH2 ARG A 55 14.538 3.867 4.527 1.00 0.00 N ATOM 0 H ARG A 55 9.711 -2.751 3.198 1.00 0.00 H new ATOM 0 HA ARG A 55 12.376 -2.287 2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.312 -0.705 3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.685 -0.813 5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.115 -0.137 4.279 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.341 0.392 2.798 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.730 1.750 4.234 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.721 1.342 5.620 1.00 0.00 H new ATOM 0 HE ARG A 55 12.382 3.229 3.464 1.00 0.00 H new ATOM 0 HH11 ARG A 55 13.567 1.254 6.138 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.022 2.231 6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.253 4.478 3.761 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.409 4.047 5.026 1.00 0.00 H new