USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 187 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 180:sc= 0 USER MOD Set 1.2: A 35 CYS SG : rot -43:sc= -0.0232 USER MOD Set 2.1: A 30 MET CE :methyl -117:sc= -0.035 (180deg=-0.165) USER MOD Set 2.2: A 34 SER OG : rot 140:sc= 0 USER MOD Set 3.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 44 CYS SG : rot 77:sc= -0.468 USER MOD Single : A 20 SER OG : rot 36:sc= -0.458 USER MOD Single : A 23 SER OG : rot -10:sc= -0.146 USER MOD Single : A 28 LYS NZ :NH3+ 150:sc= -0.645 (180deg=-2.1!) USER MOD Single : A 29 CYS SG : rot 32:sc= 0.146 USER MOD Single : A 40 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.35) USER MOD Single : A 41 SER OG : rot -113:sc= 0.38! USER MOD Single : A 47 CYS SG : rot 113:sc= -0.912 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.824 -4.720 0.222 1.00 0.00 N ATOM 221 CA SER A 20 -2.804 -3.703 0.449 1.00 0.00 C ATOM 222 C SER A 20 -2.775 -3.280 1.915 1.00 0.00 C ATOM 223 O SER A 20 -3.672 -3.618 2.687 1.00 0.00 O ATOM 224 CB SER A 20 -3.061 -2.485 -0.440 1.00 0.00 C ATOM 225 OG SER A 20 -3.242 -2.869 -1.792 1.00 0.00 O ATOM 0 HA SER A 20 -1.835 -4.132 0.193 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.946 -1.954 -0.088 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.223 -1.792 -0.365 1.00 0.00 H new ATOM 0 HG SER A 20 -3.713 -3.727 -1.828 1.00 0.00 H new ATOM 231 N SER A 21 -1.738 -2.538 2.290 1.00 0.00 N ATOM 232 CA SER A 21 -1.589 -2.072 3.663 1.00 0.00 C ATOM 233 C SER A 21 -1.221 -0.591 3.697 1.00 0.00 C ATOM 234 O SER A 21 -0.356 -0.139 2.948 1.00 0.00 O ATOM 235 CB SER A 21 -0.521 -2.891 4.390 1.00 0.00 C ATOM 236 OG SER A 21 -0.865 -4.266 4.419 1.00 0.00 O ATOM 0 H SER A 21 -0.989 -2.247 1.662 1.00 0.00 H new ATOM 0 HA SER A 21 -2.545 -2.203 4.170 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.441 -2.764 3.893 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.405 -2.520 5.408 1.00 0.00 H new ATOM 0 HG SER A 21 -0.166 -4.768 4.887 1.00 0.00 H new ATOM 242 N TRP A 22 -1.884 0.156 4.572 1.00 0.00 N ATOM 243 CA TRP A 22 -1.627 1.586 4.705 1.00 0.00 C ATOM 244 C TRP A 22 -0.212 1.840 5.211 1.00 0.00 C ATOM 245 O TRP A 22 0.355 1.021 5.933 1.00 0.00 O ATOM 246 CB TRP A 22 -2.644 2.221 5.655 1.00 0.00 C ATOM 247 CG TRP A 22 -2.419 3.687 5.871 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.145 4.308 7.056 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.450 4.715 4.875 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.005 5.661 6.857 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.186 5.936 5.527 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.673 4.724 3.496 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.141 7.149 4.846 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.629 5.929 2.821 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.364 7.128 3.496 1.00 0.00 C ATOM 0 H TRP A 22 -2.603 -0.204 5.200 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.727 2.041 3.720 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.647 2.069 5.256 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.602 1.709 6.616 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.052 3.809 8.009 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -1.800 6.349 7.582 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.876 3.805 2.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -1.937 8.074 5.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -2.802 5.947 1.755 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.335 8.053 2.940 1.00 0.00 H new ATOM 266 N SER A 23 0.353 2.980 4.827 1.00 0.00 N ATOM 267 CA SER A 23 1.705 3.340 5.240 1.00 0.00 C ATOM 268 C SER A 23 1.723 4.716 5.898 1.00 0.00 C ATOM 269 O SER A 23 1.447 5.728 5.254 1.00 0.00 O ATOM 270 CB SER A 23 2.649 3.326 4.036 1.00 0.00 C ATOM 271 OG SER A 23 4.002 3.235 4.450 1.00 0.00 O ATOM 0 H SER A 23 -0.104 3.670 4.231 1.00 0.00 H new ATOM 0 HA SER A 23 2.045 2.603 5.968 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.406 2.483 3.389 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.506 4.232 3.447 1.00 0.00 H new ATOM 0 HG SER A 23 4.057 3.362 5.420 1.00 0.00 H new ATOM 277 N ALA A 24 2.051 4.745 7.186 1.00 0.00 N ATOM 278 CA ALA A 24 2.108 5.996 7.932 1.00 0.00 C ATOM 279 C ALA A 24 3.313 6.831 7.513 1.00 0.00 C ATOM 280 O ALA A 24 3.194 8.033 7.274 1.00 0.00 O ATOM 281 CB ALA A 24 2.151 5.716 9.427 1.00 0.00 C ATOM 0 H ALA A 24 2.281 3.916 7.734 1.00 0.00 H new ATOM 0 HA ALA A 24 1.208 6.567 7.706 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.193 6.659 9.973 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.256 5.167 9.720 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.034 5.122 9.661 1.00 0.00 H new ATOM 287 N ASP A 25 4.472 6.187 7.426 1.00 0.00 N ATOM 288 CA ASP A 25 5.699 6.871 7.035 1.00 0.00 C ATOM 289 C ASP A 25 5.592 7.407 5.611 1.00 0.00 C ATOM 290 O ASP A 25 5.873 8.579 5.355 1.00 0.00 O ATOM 291 CB ASP A 25 6.894 5.923 7.148 1.00 0.00 C ATOM 292 CG ASP A 25 7.084 5.396 8.556 1.00 0.00 C ATOM 293 OD1 ASP A 25 6.374 4.440 8.934 1.00 0.00 O ATOM 294 OD2 ASP A 25 7.944 5.938 9.281 1.00 0.00 O ATOM 0 H ASP A 25 4.587 5.192 7.621 1.00 0.00 H new ATOM 0 HA ASP A 25 5.848 7.713 7.711 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.755 5.085 6.465 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.798 6.444 6.833 1.00 0.00 H new ATOM 299 N LEU A 26 5.185 6.543 4.688 1.00 0.00 N ATOM 300 CA LEU A 26 5.042 6.930 3.288 1.00 0.00 C ATOM 301 C LEU A 26 3.788 7.773 3.082 1.00 0.00 C ATOM 302 O LEU A 26 3.737 8.620 2.190 1.00 0.00 O ATOM 303 CB LEU A 26 4.987 5.687 2.398 1.00 0.00 C ATOM 304 CG LEU A 26 6.299 4.919 2.237 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.052 3.575 1.569 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.302 5.737 1.437 1.00 0.00 C ATOM 0 H LEU A 26 4.948 5.570 4.883 1.00 0.00 H new ATOM 0 HA LEU A 26 5.910 7.529 3.011 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.238 5.007 2.804 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.641 5.988 1.409 1.00 0.00 H new ATOM 0 HG LEU A 26 6.716 4.739 3.228 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.997 3.042 1.463 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.370 2.985 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.612 3.733 0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.230 5.174 1.333 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.893 5.949 0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.503 6.675 1.955 1.00 0.00 H new ATOM 318 N ASP A 27 2.779 7.536 3.913 1.00 0.00 N ATOM 319 CA ASP A 27 1.525 8.276 3.824 1.00 0.00 C ATOM 320 C ASP A 27 0.739 7.866 2.582 1.00 0.00 C ATOM 321 O ASP A 27 0.123 8.701 1.920 1.00 0.00 O ATOM 322 CB ASP A 27 1.797 9.780 3.797 1.00 0.00 C ATOM 323 CG ASP A 27 0.627 10.590 4.322 1.00 0.00 C ATOM 324 OD1 ASP A 27 0.200 10.339 5.468 1.00 0.00 O ATOM 325 OD2 ASP A 27 0.139 11.473 3.587 1.00 0.00 O ATOM 0 H ASP A 27 2.805 6.837 4.656 1.00 0.00 H new ATOM 0 HA ASP A 27 0.928 8.038 4.704 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.682 9.997 4.395 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.019 10.088 2.775 1.00 0.00 H new ATOM 330 N LYS A 28 0.766 6.574 2.271 1.00 0.00 N ATOM 331 CA LYS A 28 0.057 6.052 1.109 1.00 0.00 C ATOM 332 C LYS A 28 -0.267 4.572 1.289 1.00 0.00 C ATOM 333 O LYS A 28 0.091 3.968 2.301 1.00 0.00 O ATOM 334 CB LYS A 28 0.893 6.252 -0.157 1.00 0.00 C ATOM 335 CG LYS A 28 2.198 5.474 -0.153 1.00 0.00 C ATOM 336 CD LYS A 28 3.029 5.773 -1.390 1.00 0.00 C ATOM 337 CE LYS A 28 2.663 4.850 -2.543 1.00 0.00 C ATOM 338 NZ LYS A 28 1.332 5.185 -3.120 1.00 0.00 N ATOM 0 H LYS A 28 1.272 5.869 2.808 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.879 6.601 1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.303 5.952 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.113 7.313 -0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.770 5.725 0.740 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.986 4.406 -0.105 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.877 6.810 -1.690 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.087 5.661 -1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.424 4.920 -3.320 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.658 3.817 -2.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.320 4.940 -4.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.593 4.646 -2.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.152 6.203 -3.008 1.00 0.00 H new ATOM 352 N CYS A 29 -0.944 3.995 0.303 1.00 0.00 N ATOM 353 CA CYS A 29 -1.315 2.585 0.352 1.00 0.00 C ATOM 354 C CYS A 29 -0.311 1.732 -0.416 1.00 0.00 C ATOM 355 O CYS A 29 -0.073 1.953 -1.603 1.00 0.00 O ATOM 356 CB CYS A 29 -2.718 2.385 -0.222 1.00 0.00 C ATOM 357 SG CYS A 29 -2.900 2.937 -1.934 1.00 0.00 S ATOM 0 H CYS A 29 -1.247 4.482 -0.541 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.309 2.269 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.976 1.328 -0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.434 2.923 0.400 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.776 2.769 -2.566 1.00 0.00 H new ATOM 363 N MET A 30 0.275 0.756 0.270 1.00 0.00 N ATOM 364 CA MET A 30 1.254 -0.131 -0.348 1.00 0.00 C ATOM 365 C MET A 30 0.640 -1.495 -0.646 1.00 0.00 C ATOM 366 O MET A 30 0.313 -2.252 0.267 1.00 0.00 O ATOM 367 CB MET A 30 2.472 -0.295 0.563 1.00 0.00 C ATOM 368 CG MET A 30 3.129 1.022 0.944 1.00 0.00 C ATOM 369 SD MET A 30 3.847 1.874 -0.474 1.00 0.00 S ATOM 370 CE MET A 30 5.300 0.870 -0.772 1.00 0.00 C ATOM 0 H MET A 30 0.089 0.559 1.253 1.00 0.00 H new ATOM 0 HA MET A 30 1.571 0.318 -1.289 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.169 -0.816 1.471 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.207 -0.927 0.063 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.390 1.669 1.416 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.908 0.835 1.683 1.00 0.00 H new ATOM 0 HE1 MET A 30 6.196 1.474 -0.626 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.311 0.030 -0.077 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.279 0.494 -1.795 1.00 0.00 H new ATOM 380 N ASP A 31 0.485 -1.801 -1.930 1.00 0.00 N ATOM 381 CA ASP A 31 -0.089 -3.074 -2.349 1.00 0.00 C ATOM 382 C ASP A 31 0.887 -4.219 -2.098 1.00 0.00 C ATOM 383 O ASP A 31 2.086 -3.999 -1.926 1.00 0.00 O ATOM 384 CB ASP A 31 -0.468 -3.024 -3.830 1.00 0.00 C ATOM 385 CG ASP A 31 -0.970 -4.359 -4.344 1.00 0.00 C ATOM 386 OD1 ASP A 31 -2.186 -4.618 -4.230 1.00 0.00 O ATOM 387 OD2 ASP A 31 -0.147 -5.145 -4.858 1.00 0.00 O ATOM 0 H ASP A 31 0.749 -1.184 -2.698 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.988 -3.251 -1.758 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.238 -2.267 -3.980 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.399 -2.716 -4.414 1.00 0.00 H new ATOM 392 N CYS A 32 0.365 -5.440 -2.078 1.00 0.00 N ATOM 393 CA CYS A 32 1.190 -6.621 -1.846 1.00 0.00 C ATOM 394 C CYS A 32 2.456 -6.575 -2.696 1.00 0.00 C ATOM 395 O CYS A 32 3.544 -6.901 -2.225 1.00 0.00 O ATOM 396 CB CYS A 32 0.398 -7.891 -2.158 1.00 0.00 C ATOM 397 SG CYS A 32 -0.526 -8.549 -0.749 1.00 0.00 S ATOM 0 H CYS A 32 -0.625 -5.639 -2.220 1.00 0.00 H new ATOM 0 HA CYS A 32 1.480 -6.631 -0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.298 -7.682 -2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.086 -8.656 -2.517 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.165 -9.621 -1.112 1.00 0.00 H new ATOM 403 N ALA A 33 2.304 -6.168 -3.953 1.00 0.00 N ATOM 404 CA ALA A 33 3.434 -6.079 -4.869 1.00 0.00 C ATOM 405 C ALA A 33 4.673 -5.542 -4.161 1.00 0.00 C ATOM 406 O ALA A 33 5.801 -5.816 -4.570 1.00 0.00 O ATOM 407 CB ALA A 33 3.081 -5.201 -6.059 1.00 0.00 C ATOM 0 H ALA A 33 1.409 -5.895 -4.359 1.00 0.00 H new ATOM 0 HA ALA A 33 3.659 -7.083 -5.228 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.934 -5.144 -6.735 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.229 -5.629 -6.587 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.827 -4.200 -5.710 1.00 0.00 H new ATOM 413 N SER A 34 4.455 -4.774 -3.098 1.00 0.00 N ATOM 414 CA SER A 34 5.555 -4.194 -2.336 1.00 0.00 C ATOM 415 C SER A 34 6.018 -5.147 -1.238 1.00 0.00 C ATOM 416 O SER A 34 7.212 -5.252 -0.955 1.00 0.00 O ATOM 417 CB SER A 34 5.129 -2.859 -1.722 1.00 0.00 C ATOM 418 OG SER A 34 4.589 -1.994 -2.706 1.00 0.00 O ATOM 0 H SER A 34 3.527 -4.539 -2.745 1.00 0.00 H new ATOM 0 HA SER A 34 6.387 -4.023 -3.019 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.389 -3.034 -0.941 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.987 -2.384 -1.247 1.00 0.00 H new ATOM 0 HG SER A 34 3.815 -1.521 -2.336 1.00 0.00 H new ATOM 424 N CYS A 35 5.065 -5.839 -0.624 1.00 0.00 N ATOM 425 CA CYS A 35 5.373 -6.784 0.444 1.00 0.00 C ATOM 426 C CYS A 35 6.147 -7.981 -0.097 1.00 0.00 C ATOM 427 O CYS A 35 7.039 -8.508 0.569 1.00 0.00 O ATOM 428 CB CYS A 35 4.086 -7.257 1.122 1.00 0.00 C ATOM 429 SG CYS A 35 3.213 -8.559 0.221 1.00 0.00 S ATOM 0 H CYS A 35 4.073 -5.764 -0.847 1.00 0.00 H new ATOM 0 HA CYS A 35 5.995 -6.274 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.327 -7.620 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.418 -6.404 1.245 1.00 0.00 H new ATOM 0 HG CYS A 35 3.205 -8.278 -1.048 1.00 0.00 H new ATOM 435 N ARG A 36 5.800 -8.407 -1.307 1.00 0.00 N ATOM 436 CA ARG A 36 6.460 -9.545 -1.935 1.00 0.00 C ATOM 437 C ARG A 36 7.972 -9.343 -1.972 1.00 0.00 C ATOM 438 O ARG A 36 8.735 -10.218 -1.565 1.00 0.00 O ATOM 439 CB ARG A 36 5.928 -9.750 -3.354 1.00 0.00 C ATOM 440 CG ARG A 36 4.603 -10.495 -3.406 1.00 0.00 C ATOM 441 CD ARG A 36 4.264 -10.930 -4.823 1.00 0.00 C ATOM 442 NE ARG A 36 4.122 -9.792 -5.727 1.00 0.00 N ATOM 443 CZ ARG A 36 3.523 -9.863 -6.910 1.00 0.00 C ATOM 444 NH1 ARG A 36 3.012 -11.012 -7.330 1.00 0.00 N ATOM 445 NH2 ARG A 36 3.433 -8.783 -7.675 1.00 0.00 N ATOM 0 H ARG A 36 5.065 -7.981 -1.872 1.00 0.00 H new ATOM 0 HA ARG A 36 6.243 -10.433 -1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.808 -8.778 -3.832 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.668 -10.301 -3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.650 -11.370 -2.757 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.809 -9.855 -3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.045 -11.593 -5.195 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.337 -11.503 -4.814 1.00 0.00 H new ATOM 0 HE ARG A 36 4.504 -8.893 -5.434 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.078 -11.844 -6.744 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.552 -11.064 -8.239 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.824 -7.897 -7.355 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.973 -8.839 -8.584 1.00 0.00 H new ATOM 459 N ALA A 37 8.398 -8.184 -2.464 1.00 0.00 N ATOM 460 CA ALA A 37 9.818 -7.867 -2.552 1.00 0.00 C ATOM 461 C ALA A 37 10.373 -7.448 -1.195 1.00 0.00 C ATOM 462 O ALA A 37 11.494 -7.806 -0.835 1.00 0.00 O ATOM 463 CB ALA A 37 10.050 -6.770 -3.581 1.00 0.00 C ATOM 0 H ALA A 37 7.780 -7.449 -2.808 1.00 0.00 H new ATOM 0 HA ALA A 37 10.347 -8.766 -2.869 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.115 -6.543 -3.637 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.699 -7.106 -4.557 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.503 -5.874 -3.288 1.00 0.00 H new ATOM 469 N ARG A 38 9.581 -6.688 -0.446 1.00 0.00 N ATOM 470 CA ARG A 38 9.994 -6.219 0.871 1.00 0.00 C ATOM 471 C ARG A 38 9.004 -6.665 1.943 1.00 0.00 C ATOM 472 O ARG A 38 8.100 -5.926 2.334 1.00 0.00 O ATOM 473 CB ARG A 38 10.117 -4.695 0.878 1.00 0.00 C ATOM 474 CG ARG A 38 10.502 -4.108 -0.470 1.00 0.00 C ATOM 475 CD ARG A 38 11.990 -4.267 -0.742 1.00 0.00 C ATOM 476 NE ARG A 38 12.302 -4.149 -2.164 1.00 0.00 N ATOM 477 CZ ARG A 38 13.403 -4.645 -2.718 1.00 0.00 C ATOM 478 NH1 ARG A 38 14.292 -5.288 -1.974 1.00 0.00 N ATOM 479 NH2 ARG A 38 13.617 -4.497 -4.019 1.00 0.00 N ATOM 0 H ARG A 38 8.649 -6.384 -0.729 1.00 0.00 H new ATOM 0 HA ARG A 38 10.967 -6.656 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.167 -4.264 1.194 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.862 -4.403 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.932 -4.600 -1.258 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.237 -3.051 -0.497 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.543 -3.510 -0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 38 12.323 -5.238 -0.377 1.00 0.00 H new ATOM 0 HE ARG A 38 11.639 -3.659 -2.764 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.132 -5.403 -0.973 1.00 0.00 H new ATOM 0 HH12 ARG A 38 15.136 -5.668 -2.402 1.00 0.00 H new ATOM 0 HH21 ARG A 38 12.936 -4.002 -4.595 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.463 -4.878 -4.443 1.00 0.00 H new ATOM 493 N PRO A 39 9.175 -7.904 2.429 1.00 0.00 N ATOM 494 CA PRO A 39 8.306 -8.476 3.462 1.00 0.00 C ATOM 495 C PRO A 39 8.503 -7.810 4.819 1.00 0.00 C ATOM 496 O PRO A 39 7.606 -7.822 5.664 1.00 0.00 O ATOM 497 CB PRO A 39 8.741 -9.943 3.518 1.00 0.00 C ATOM 498 CG PRO A 39 10.149 -9.939 3.032 1.00 0.00 C ATOM 499 CD PRO A 39 10.232 -8.840 2.009 1.00 0.00 C ATOM 0 HA PRO A 39 7.250 -8.338 3.229 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.673 -10.338 4.532 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.107 -10.568 2.889 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.844 -9.761 3.852 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.413 -10.901 2.593 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.213 -8.365 2.008 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.059 -9.216 1.000 1.00 0.00 H new ATOM 507 N HIS A 40 9.680 -7.227 5.023 1.00 0.00 N ATOM 508 CA HIS A 40 9.993 -6.555 6.279 1.00 0.00 C ATOM 509 C HIS A 40 9.526 -5.102 6.248 1.00 0.00 C ATOM 510 O HIS A 40 10.180 -4.218 6.801 1.00 0.00 O ATOM 511 CB HIS A 40 11.496 -6.614 6.553 1.00 0.00 C ATOM 512 CG HIS A 40 11.933 -7.876 7.229 1.00 0.00 C ATOM 513 ND1 HIS A 40 11.217 -8.471 8.247 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.018 -8.660 7.027 1.00 0.00 C ATOM 515 CE1 HIS A 40 11.845 -9.564 8.644 1.00 0.00 C ATOM 516 NE2 HIS A 40 12.940 -9.701 7.919 1.00 0.00 N ATOM 0 H HIS A 40 10.433 -7.206 4.335 1.00 0.00 H new ATOM 0 HA HIS A 40 9.465 -7.071 7.081 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.033 -6.512 5.610 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.777 -5.763 7.173 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.800 -8.497 6.300 1.00 0.00 H new ATOM 0 HE1 HIS A 40 11.518 -10.231 9.428 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.618 -10.458 8.007 1.00 0.00 H new ATOM 524 N SER A 41 8.392 -4.864 5.598 1.00 0.00 N ATOM 525 CA SER A 41 7.840 -3.519 5.491 1.00 0.00 C ATOM 526 C SER A 41 7.077 -3.142 6.757 1.00 0.00 C ATOM 527 O SER A 41 6.378 -3.969 7.343 1.00 0.00 O ATOM 528 CB SER A 41 6.915 -3.419 4.276 1.00 0.00 C ATOM 529 OG SER A 41 7.656 -3.201 3.088 1.00 0.00 O ATOM 0 H SER A 41 7.837 -5.585 5.137 1.00 0.00 H new ATOM 0 HA SER A 41 8.669 -2.822 5.366 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.332 -4.335 4.182 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.206 -2.604 4.421 1.00 0.00 H new ATOM 0 HG SER A 41 7.463 -2.305 2.742 1.00 0.00 H new ATOM 535 N ASP A 42 7.217 -1.888 7.173 1.00 0.00 N ATOM 536 CA ASP A 42 6.541 -1.400 8.370 1.00 0.00 C ATOM 537 C ASP A 42 5.032 -1.333 8.152 1.00 0.00 C ATOM 538 O ASP A 42 4.250 -1.638 9.052 1.00 0.00 O ATOM 539 CB ASP A 42 7.075 -0.020 8.756 1.00 0.00 C ATOM 540 CG ASP A 42 6.618 0.412 10.136 1.00 0.00 C ATOM 541 OD1 ASP A 42 5.520 0.999 10.241 1.00 0.00 O ATOM 542 OD2 ASP A 42 7.357 0.163 11.110 1.00 0.00 O ATOM 0 H ASP A 42 7.792 -1.191 6.700 1.00 0.00 H new ATOM 0 HA ASP A 42 6.742 -2.099 9.182 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.164 -0.033 8.725 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.744 0.713 8.021 1.00 0.00 H new ATOM 547 N PHE A 43 4.630 -0.929 6.951 1.00 0.00 N ATOM 548 CA PHE A 43 3.215 -0.819 6.616 1.00 0.00 C ATOM 549 C PHE A 43 2.554 -2.194 6.591 1.00 0.00 C ATOM 550 O PHE A 43 1.341 -2.314 6.771 1.00 0.00 O ATOM 551 CB PHE A 43 3.043 -0.133 5.259 1.00 0.00 C ATOM 552 CG PHE A 43 3.992 -0.635 4.209 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.792 -1.866 3.606 1.00 0.00 C ATOM 554 CD2 PHE A 43 5.086 0.125 3.824 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.663 -2.331 2.639 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.960 -0.335 2.857 1.00 0.00 C ATOM 557 CZ PHE A 43 5.749 -1.565 2.265 1.00 0.00 C ATOM 0 H PHE A 43 5.264 -0.673 6.194 1.00 0.00 H new ATOM 0 HA PHE A 43 2.730 -0.216 7.384 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.020 -0.281 4.913 1.00 0.00 H new ATOM 0 HB3 PHE A 43 3.186 0.941 5.383 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.945 -2.470 3.895 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.257 1.087 4.285 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.494 -3.292 2.177 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.808 0.267 2.564 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.432 -1.927 1.511 1.00 0.00 H new ATOM 567 N CYS A 44 3.358 -3.227 6.366 1.00 0.00 N ATOM 568 CA CYS A 44 2.852 -4.593 6.316 1.00 0.00 C ATOM 569 C CYS A 44 3.010 -5.282 7.668 1.00 0.00 C ATOM 570 O CYS A 44 2.233 -6.171 8.018 1.00 0.00 O ATOM 571 CB CYS A 44 3.583 -5.391 5.235 1.00 0.00 C ATOM 572 SG CYS A 44 2.803 -5.314 3.606 1.00 0.00 S ATOM 0 H CYS A 44 4.363 -3.144 6.215 1.00 0.00 H new ATOM 0 HA CYS A 44 1.791 -4.552 6.072 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.605 -5.021 5.154 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.645 -6.433 5.547 1.00 0.00 H new ATOM 0 HG CYS A 44 3.074 -4.171 3.049 1.00 0.00 H new ATOM 578 N LEU A 45 4.021 -4.866 8.423 1.00 0.00 N ATOM 579 CA LEU A 45 4.282 -5.443 9.737 1.00 0.00 C ATOM 580 C LEU A 45 3.350 -4.849 10.788 1.00 0.00 C ATOM 581 O LEU A 45 2.689 -5.577 11.528 1.00 0.00 O ATOM 582 CB LEU A 45 5.739 -5.207 10.139 1.00 0.00 C ATOM 583 CG LEU A 45 6.253 -6.033 11.318 1.00 0.00 C ATOM 584 CD1 LEU A 45 7.770 -6.135 11.279 1.00 0.00 C ATOM 585 CD2 LEU A 45 5.791 -5.426 12.635 1.00 0.00 C ATOM 0 H LEU A 45 4.673 -4.132 8.148 1.00 0.00 H new ATOM 0 HA LEU A 45 4.097 -6.516 9.679 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.371 -5.412 9.275 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.862 -4.151 10.380 1.00 0.00 H new ATOM 0 HG LEU A 45 5.841 -7.039 11.239 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.117 -6.727 12.126 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.079 -6.615 10.350 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.203 -5.136 11.332 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.166 -6.027 13.464 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.174 -4.409 12.721 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.702 -5.407 12.664 1.00 0.00 H new ATOM 597 N GLY A 46 3.302 -3.522 10.847 1.00 0.00 N ATOM 598 CA GLY A 46 2.447 -2.853 11.809 1.00 0.00 C ATOM 599 C GLY A 46 0.974 -3.069 11.524 1.00 0.00 C ATOM 600 O GLY A 46 0.138 -2.958 12.422 1.00 0.00 O ATOM 0 H GLY A 46 3.840 -2.898 10.246 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.677 -3.217 12.810 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.663 -1.785 11.801 1.00 0.00 H new ATOM 604 N CYS A 47 0.654 -3.376 10.272 1.00 0.00 N ATOM 605 CA CYS A 47 -0.729 -3.606 9.871 1.00 0.00 C ATOM 606 C CYS A 47 -1.191 -5.000 10.283 1.00 0.00 C ATOM 607 O CYS A 47 -2.165 -5.149 11.020 1.00 0.00 O ATOM 608 CB CYS A 47 -0.879 -3.432 8.359 1.00 0.00 C ATOM 609 SG CYS A 47 -1.260 -1.741 7.844 1.00 0.00 S ATOM 0 H CYS A 47 1.333 -3.471 9.517 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.355 -2.872 10.378 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.045 -3.748 7.874 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.668 -4.095 8.004 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.253 -1.251 7.185 1.00 0.00 H new