USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 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 21 SER OG : rot -122:sc= 0.876 USER MOD Set 1.2: A 47 CYS SG : rot 113:sc= 0.145 USER MOD Single : A 20 SER OG : rot 25:sc= 0.174 USER MOD Single : A 23 SER OG : rot -40:sc= -0.0401 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 31:sc= 0.104 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 69:sc= 1.28 USER MOD Single : A 35 CYS SG : rot -33:sc= 0.598 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 41 SER OG : rot -119:sc= 1.1 USER MOD Single : A 44 CYS SG : rot 70:sc= 0.0976 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.832 -4.230 -0.645 1.00 0.00 N ATOM 221 CA SER A 20 -2.841 -3.238 -0.245 1.00 0.00 C ATOM 222 C SER A 20 -2.880 -3.009 1.263 1.00 0.00 C ATOM 223 O SER A 20 -3.828 -3.408 1.938 1.00 0.00 O ATOM 224 CB SER A 20 -3.085 -1.918 -0.979 1.00 0.00 C ATOM 225 OG SER A 20 -3.211 -2.126 -2.375 1.00 0.00 O ATOM 0 HA SER A 20 -1.855 -3.617 -0.512 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.990 -1.447 -0.595 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.261 -1.232 -0.783 1.00 0.00 H new ATOM 0 HG SER A 20 -3.502 -3.046 -2.544 1.00 0.00 H new ATOM 231 N SER A 21 -1.841 -2.363 1.784 1.00 0.00 N ATOM 232 CA SER A 21 -1.753 -2.083 3.212 1.00 0.00 C ATOM 233 C SER A 21 -1.380 -0.625 3.459 1.00 0.00 C ATOM 234 O SER A 21 -0.475 -0.088 2.819 1.00 0.00 O ATOM 235 CB SER A 21 -0.724 -3.004 3.871 1.00 0.00 C ATOM 236 OG SER A 21 -1.066 -3.268 5.221 1.00 0.00 O ATOM 0 H SER A 21 -1.049 -2.024 1.238 1.00 0.00 H new ATOM 0 HA SER A 21 -2.732 -2.268 3.654 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.663 -3.941 3.318 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.263 -2.543 3.826 1.00 0.00 H new ATOM 0 HG SER A 21 -0.329 -2.991 5.805 1.00 0.00 H new ATOM 242 N TRP A 22 -2.083 0.010 4.389 1.00 0.00 N ATOM 243 CA TRP A 22 -1.826 1.407 4.720 1.00 0.00 C ATOM 244 C TRP A 22 -0.450 1.572 5.355 1.00 0.00 C ATOM 245 O TRP A 22 0.027 0.685 6.064 1.00 0.00 O ATOM 246 CB TRP A 22 -2.905 1.935 5.668 1.00 0.00 C ATOM 247 CG TRP A 22 -2.701 3.366 6.062 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.491 3.848 7.322 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.690 4.502 5.189 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.350 5.214 7.286 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.468 5.640 5.989 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.845 4.668 3.811 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.398 6.923 5.455 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.776 5.943 3.281 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.553 7.057 4.102 1.00 0.00 C ATOM 0 H TRP A 22 -2.835 -0.420 4.927 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.850 1.984 3.795 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.880 1.832 5.191 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.923 1.317 6.566 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.443 3.244 8.216 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.184 5.814 8.094 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.016 3.815 3.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.227 7.783 6.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -2.896 6.083 2.217 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.503 8.040 3.658 1.00 0.00 H new ATOM 266 N SER A 23 0.184 2.711 5.097 1.00 0.00 N ATOM 267 CA SER A 23 1.508 2.989 5.641 1.00 0.00 C ATOM 268 C SER A 23 1.503 4.285 6.446 1.00 0.00 C ATOM 269 O SER A 23 1.288 5.367 5.900 1.00 0.00 O ATOM 270 CB SER A 23 2.538 3.080 4.513 1.00 0.00 C ATOM 271 OG SER A 23 3.853 2.893 5.006 1.00 0.00 O ATOM 0 H SER A 23 -0.198 3.456 4.515 1.00 0.00 H new ATOM 0 HA SER A 23 1.780 2.169 6.306 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.320 2.327 3.756 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.464 4.052 4.026 1.00 0.00 H new ATOM 0 HG SER A 23 3.949 3.355 5.865 1.00 0.00 H new ATOM 277 N ALA A 24 1.742 4.167 7.748 1.00 0.00 N ATOM 278 CA ALA A 24 1.768 5.328 8.629 1.00 0.00 C ATOM 279 C ALA A 24 3.001 6.187 8.370 1.00 0.00 C ATOM 280 O ALA A 24 2.915 7.414 8.320 1.00 0.00 O ATOM 281 CB ALA A 24 1.725 4.887 10.085 1.00 0.00 C ATOM 0 H ALA A 24 1.920 3.279 8.216 1.00 0.00 H new ATOM 0 HA ALA A 24 0.886 5.933 8.418 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.745 5.764 10.732 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.811 4.323 10.267 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.589 4.258 10.300 1.00 0.00 H new ATOM 287 N ASP A 25 4.146 5.534 8.207 1.00 0.00 N ATOM 288 CA ASP A 25 5.398 6.239 7.952 1.00 0.00 C ATOM 289 C ASP A 25 5.365 6.931 6.593 1.00 0.00 C ATOM 290 O ASP A 25 5.662 8.122 6.484 1.00 0.00 O ATOM 291 CB ASP A 25 6.577 5.267 8.015 1.00 0.00 C ATOM 292 CG ASP A 25 6.960 4.913 9.438 1.00 0.00 C ATOM 293 OD1 ASP A 25 6.406 3.932 9.976 1.00 0.00 O ATOM 294 OD2 ASP A 25 7.816 5.617 10.014 1.00 0.00 O ATOM 0 H ASP A 25 4.234 4.519 8.247 1.00 0.00 H new ATOM 0 HA ASP A 25 5.522 6.999 8.723 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.322 4.356 7.473 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.436 5.709 7.510 1.00 0.00 H new ATOM 299 N LEU A 26 5.003 6.179 5.560 1.00 0.00 N ATOM 300 CA LEU A 26 4.932 6.720 4.207 1.00 0.00 C ATOM 301 C LEU A 26 3.674 7.563 4.023 1.00 0.00 C ATOM 302 O LEU A 26 3.616 8.425 3.145 1.00 0.00 O ATOM 303 CB LEU A 26 4.954 5.585 3.182 1.00 0.00 C ATOM 304 CG LEU A 26 6.295 4.874 2.996 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.136 3.666 2.086 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.334 5.834 2.434 1.00 0.00 C ATOM 0 H LEU A 26 4.754 5.193 5.633 1.00 0.00 H new ATOM 0 HA LEU A 26 5.801 7.359 4.051 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.210 4.844 3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.642 5.987 2.218 1.00 0.00 H new ATOM 0 HG LEU A 26 6.639 4.527 3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.100 3.172 1.965 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.424 2.969 2.528 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.769 3.990 1.112 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.282 5.311 2.308 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.997 6.211 1.469 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.468 6.668 3.122 1.00 0.00 H new ATOM 318 N ASP A 27 2.672 7.311 4.857 1.00 0.00 N ATOM 319 CA ASP A 27 1.416 8.049 4.789 1.00 0.00 C ATOM 320 C ASP A 27 0.695 7.775 3.473 1.00 0.00 C ATOM 321 O ASP A 27 0.074 8.666 2.895 1.00 0.00 O ATOM 322 CB ASP A 27 1.673 9.549 4.941 1.00 0.00 C ATOM 323 CG ASP A 27 0.496 10.278 5.559 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.639 9.766 5.458 1.00 0.00 O ATOM 325 OD2 ASP A 27 0.710 11.360 6.144 1.00 0.00 O ATOM 0 H ASP A 27 2.705 6.601 5.589 1.00 0.00 H new ATOM 0 HA ASP A 27 0.780 7.712 5.608 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.557 9.702 5.560 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.890 9.979 3.963 1.00 0.00 H new ATOM 330 N LYS A 28 0.784 6.535 3.003 1.00 0.00 N ATOM 331 CA LYS A 28 0.141 6.141 1.755 1.00 0.00 C ATOM 332 C LYS A 28 -0.166 4.647 1.749 1.00 0.00 C ATOM 333 O LYS A 28 0.224 3.920 2.663 1.00 0.00 O ATOM 334 CB LYS A 28 1.034 6.494 0.563 1.00 0.00 C ATOM 335 CG LYS A 28 2.318 5.685 0.505 1.00 0.00 C ATOM 336 CD LYS A 28 3.270 6.226 -0.548 1.00 0.00 C ATOM 337 CE LYS A 28 3.930 7.519 -0.092 1.00 0.00 C ATOM 338 NZ LYS A 28 4.611 8.221 -1.215 1.00 0.00 N ATOM 0 H LYS A 28 1.296 5.785 3.468 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.798 6.687 1.671 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.474 6.338 -0.359 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.284 7.554 0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.805 5.702 1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.083 4.644 0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.036 5.482 -0.764 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.726 6.402 -1.476 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.178 8.176 0.344 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.655 7.300 0.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.048 9.097 -0.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.346 7.604 -1.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.915 8.453 -1.952 1.00 0.00 H new ATOM 352 N CYS A 29 -0.865 4.196 0.713 1.00 0.00 N ATOM 353 CA CYS A 29 -1.223 2.787 0.588 1.00 0.00 C ATOM 354 C CYS A 29 -0.254 2.060 -0.339 1.00 0.00 C ATOM 355 O CYS A 29 -0.017 2.492 -1.467 1.00 0.00 O ATOM 356 CB CYS A 29 -2.653 2.648 0.062 1.00 0.00 C ATOM 357 SG CYS A 29 -2.931 3.440 -1.539 1.00 0.00 S ATOM 0 H CYS A 29 -1.195 4.785 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.161 2.332 1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.897 1.589 -0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.340 3.077 0.791 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.835 3.405 -2.237 1.00 0.00 H new ATOM 363 N MET A 30 0.303 0.955 0.145 1.00 0.00 N ATOM 364 CA MET A 30 1.246 0.168 -0.641 1.00 0.00 C ATOM 365 C MET A 30 0.613 -1.141 -1.100 1.00 0.00 C ATOM 366 O MET A 30 -0.125 -1.781 -0.350 1.00 0.00 O ATOM 367 CB MET A 30 2.507 -0.121 0.177 1.00 0.00 C ATOM 368 CG MET A 30 3.199 1.132 0.689 1.00 0.00 C ATOM 369 SD MET A 30 3.782 2.197 -0.644 1.00 0.00 S ATOM 370 CE MET A 30 5.398 1.492 -0.959 1.00 0.00 C ATOM 0 H MET A 30 0.118 0.584 1.077 1.00 0.00 H new ATOM 0 HA MET A 30 1.518 0.748 -1.523 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.243 -0.753 1.025 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.207 -0.688 -0.437 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.509 1.691 1.320 1.00 0.00 H new ATOM 0 HG3 MET A 30 4.043 0.846 1.316 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.886 2.045 -1.762 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.004 1.554 -0.055 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.289 0.448 -1.252 1.00 0.00 H new ATOM 380 N ASP A 31 0.905 -1.534 -2.335 1.00 0.00 N ATOM 381 CA ASP A 31 0.364 -2.767 -2.893 1.00 0.00 C ATOM 382 C ASP A 31 1.176 -3.974 -2.433 1.00 0.00 C ATOM 383 O ASP A 31 2.379 -3.869 -2.190 1.00 0.00 O ATOM 384 CB ASP A 31 0.351 -2.698 -4.421 1.00 0.00 C ATOM 385 CG ASP A 31 1.654 -2.169 -4.987 1.00 0.00 C ATOM 386 OD1 ASP A 31 2.714 -2.757 -4.688 1.00 0.00 O ATOM 387 OD2 ASP A 31 1.614 -1.165 -5.730 1.00 0.00 O ATOM 0 H ASP A 31 1.514 -1.016 -2.969 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.659 -2.881 -2.533 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.160 -3.692 -4.825 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.469 -2.058 -4.746 1.00 0.00 H new ATOM 392 N CYS A 32 0.511 -5.118 -2.314 1.00 0.00 N ATOM 393 CA CYS A 32 1.171 -6.344 -1.881 1.00 0.00 C ATOM 394 C CYS A 32 2.456 -6.577 -2.668 1.00 0.00 C ATOM 395 O CYS A 32 3.476 -6.977 -2.106 1.00 0.00 O ATOM 396 CB CYS A 32 0.232 -7.540 -2.049 1.00 0.00 C ATOM 397 SG CYS A 32 -1.086 -7.623 -0.813 1.00 0.00 S ATOM 0 H CYS A 32 -0.484 -5.222 -2.511 1.00 0.00 H new ATOM 0 HA CYS A 32 1.426 -6.237 -0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.217 -7.499 -3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.818 -8.458 -2.002 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.828 -8.666 -1.040 1.00 0.00 H new ATOM 403 N ALA A 33 2.400 -6.326 -3.971 1.00 0.00 N ATOM 404 CA ALA A 33 3.559 -6.508 -4.836 1.00 0.00 C ATOM 405 C ALA A 33 4.819 -5.939 -4.191 1.00 0.00 C ATOM 406 O ALA A 33 5.926 -6.411 -4.448 1.00 0.00 O ATOM 407 CB ALA A 33 3.316 -5.857 -6.189 1.00 0.00 C ATOM 0 H ALA A 33 1.563 -5.996 -4.452 1.00 0.00 H new ATOM 0 HA ALA A 33 3.708 -7.578 -4.982 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.190 -6.001 -6.824 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.445 -6.313 -6.661 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.138 -4.790 -6.053 1.00 0.00 H new ATOM 413 N SER A 34 4.642 -4.922 -3.354 1.00 0.00 N ATOM 414 CA SER A 34 5.766 -4.285 -2.677 1.00 0.00 C ATOM 415 C SER A 34 6.230 -5.124 -1.490 1.00 0.00 C ATOM 416 O SER A 34 7.424 -5.199 -1.198 1.00 0.00 O ATOM 417 CB SER A 34 5.375 -2.884 -2.204 1.00 0.00 C ATOM 418 OG SER A 34 4.757 -2.148 -3.245 1.00 0.00 O ATOM 0 H SER A 34 3.732 -4.521 -3.128 1.00 0.00 H new ATOM 0 HA SER A 34 6.589 -4.205 -3.387 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.695 -2.960 -1.355 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.261 -2.354 -1.856 1.00 0.00 H new ATOM 0 HG SER A 34 3.881 -2.539 -3.446 1.00 0.00 H new ATOM 424 N CYS A 35 5.278 -5.753 -0.809 1.00 0.00 N ATOM 425 CA CYS A 35 5.588 -6.586 0.347 1.00 0.00 C ATOM 426 C CYS A 35 6.173 -7.925 -0.089 1.00 0.00 C ATOM 427 O CYS A 35 6.969 -8.529 0.630 1.00 0.00 O ATOM 428 CB CYS A 35 4.331 -6.814 1.188 1.00 0.00 C ATOM 429 SG CYS A 35 3.177 -8.013 0.481 1.00 0.00 S ATOM 0 H CYS A 35 4.285 -5.702 -1.038 1.00 0.00 H new ATOM 0 HA CYS A 35 6.331 -6.065 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.628 -7.153 2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.816 -5.862 1.317 1.00 0.00 H new ATOM 0 HG CYS A 35 3.226 -7.949 -0.817 1.00 0.00 H new ATOM 435 N ARG A 36 5.772 -8.384 -1.270 1.00 0.00 N ATOM 436 CA ARG A 36 6.254 -9.653 -1.801 1.00 0.00 C ATOM 437 C ARG A 36 7.779 -9.692 -1.814 1.00 0.00 C ATOM 438 O ARG A 36 8.390 -10.638 -1.317 1.00 0.00 O ATOM 439 CB ARG A 36 5.715 -9.877 -3.215 1.00 0.00 C ATOM 440 CG ARG A 36 5.540 -11.344 -3.575 1.00 0.00 C ATOM 441 CD ARG A 36 5.180 -11.518 -5.042 1.00 0.00 C ATOM 442 NE ARG A 36 6.209 -10.977 -5.926 1.00 0.00 N ATOM 443 CZ ARG A 36 6.324 -11.306 -7.208 1.00 0.00 C ATOM 444 NH1 ARG A 36 5.477 -12.170 -7.752 1.00 0.00 N ATOM 445 NH2 ARG A 36 7.286 -10.771 -7.948 1.00 0.00 N ATOM 0 H ARG A 36 5.114 -7.896 -1.877 1.00 0.00 H new ATOM 0 HA ARG A 36 5.893 -10.451 -1.152 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.755 -9.370 -3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.394 -9.414 -3.931 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.461 -11.885 -3.358 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.759 -11.782 -2.953 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.038 -12.577 -5.257 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.231 -11.021 -5.244 1.00 0.00 H new ATOM 0 HE ARG A 36 6.876 -10.310 -5.538 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.736 -12.583 -7.186 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.567 -12.421 -8.736 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.939 -10.106 -7.533 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.373 -11.025 -8.932 1.00 0.00 H new ATOM 459 N ALA A 37 8.387 -8.659 -2.388 1.00 0.00 N ATOM 460 CA ALA A 37 9.840 -8.575 -2.465 1.00 0.00 C ATOM 461 C ALA A 37 10.428 -8.021 -1.171 1.00 0.00 C ATOM 462 O ALA A 37 11.507 -8.430 -0.743 1.00 0.00 O ATOM 463 CB ALA A 37 10.257 -7.713 -3.648 1.00 0.00 C ATOM 0 H ALA A 37 7.896 -7.869 -2.806 1.00 0.00 H new ATOM 0 HA ALA A 37 10.230 -9.583 -2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.345 -7.659 -3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.877 -8.152 -4.570 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.849 -6.709 -3.529 1.00 0.00 H new ATOM 469 N ARG A 38 9.711 -7.087 -0.554 1.00 0.00 N ATOM 470 CA ARG A 38 10.162 -6.476 0.690 1.00 0.00 C ATOM 471 C ARG A 38 9.151 -6.709 1.809 1.00 0.00 C ATOM 472 O ARG A 38 8.301 -5.866 2.096 1.00 0.00 O ATOM 473 CB ARG A 38 10.385 -4.975 0.494 1.00 0.00 C ATOM 474 CG ARG A 38 10.801 -4.601 -0.919 1.00 0.00 C ATOM 475 CD ARG A 38 12.185 -5.135 -1.252 1.00 0.00 C ATOM 476 NE ARG A 38 12.479 -5.040 -2.680 1.00 0.00 N ATOM 477 CZ ARG A 38 13.449 -5.723 -3.277 1.00 0.00 C ATOM 478 NH1 ARG A 38 14.214 -6.547 -2.575 1.00 0.00 N ATOM 479 NH2 ARG A 38 13.655 -5.584 -4.581 1.00 0.00 N ATOM 0 H ARG A 38 8.816 -6.737 -0.896 1.00 0.00 H new ATOM 0 HA ARG A 38 11.105 -6.943 0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.467 -4.444 0.746 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.151 -4.636 1.191 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.076 -4.998 -1.630 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.793 -3.516 -1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.934 -4.577 -0.690 1.00 0.00 H new ATOM 0 HD3 ARG A 38 12.258 -6.175 -0.935 1.00 0.00 H new ATOM 0 HE ARG A 38 11.908 -4.415 -3.249 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.059 -6.658 -1.573 1.00 0.00 H new ATOM 0 HH12 ARG A 38 14.958 -7.070 -3.037 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.068 -4.952 -5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.400 -6.109 -5.038 1.00 0.00 H new ATOM 493 N PRO A 39 9.244 -7.880 2.456 1.00 0.00 N ATOM 494 CA PRO A 39 8.345 -8.251 3.553 1.00 0.00 C ATOM 495 C PRO A 39 8.593 -7.425 4.811 1.00 0.00 C ATOM 496 O PRO A 39 7.753 -7.375 5.709 1.00 0.00 O ATOM 497 CB PRO A 39 8.682 -9.723 3.805 1.00 0.00 C ATOM 498 CG PRO A 39 10.084 -9.878 3.326 1.00 0.00 C ATOM 499 CD PRO A 39 10.233 -8.932 2.167 1.00 0.00 C ATOM 0 HA PRO A 39 7.299 -8.076 3.300 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.595 -9.974 4.862 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.004 -10.383 3.264 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.795 -9.641 4.117 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.280 -10.905 3.019 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.243 -8.528 2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.029 -9.425 1.217 1.00 0.00 H new ATOM 507 N HIS A 40 9.753 -6.778 4.868 1.00 0.00 N ATOM 508 CA HIS A 40 10.111 -5.952 6.016 1.00 0.00 C ATOM 509 C HIS A 40 9.517 -4.553 5.886 1.00 0.00 C ATOM 510 O HIS A 40 10.135 -3.566 6.286 1.00 0.00 O ATOM 511 CB HIS A 40 11.632 -5.863 6.152 1.00 0.00 C ATOM 512 CG HIS A 40 12.244 -7.055 6.822 1.00 0.00 C ATOM 513 ND1 HIS A 40 11.971 -7.409 8.126 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.119 -7.978 6.358 1.00 0.00 C ATOM 515 CE1 HIS A 40 12.653 -8.497 8.437 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.358 -8.862 7.381 1.00 0.00 N ATOM 0 H HIS A 40 10.460 -6.810 4.134 1.00 0.00 H new ATOM 0 HA HIS A 40 9.700 -6.419 6.911 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.071 -5.748 5.161 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.886 -4.967 6.719 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.549 -8.013 5.368 1.00 0.00 H new ATOM 0 HE1 HIS A 40 12.637 -9.002 9.392 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.979 -9.670 7.333 1.00 0.00 H new ATOM 524 N SER A 41 8.316 -4.475 5.323 1.00 0.00 N ATOM 525 CA SER A 41 7.641 -3.197 5.136 1.00 0.00 C ATOM 526 C SER A 41 6.945 -2.756 6.420 1.00 0.00 C ATOM 527 O SER A 41 6.371 -3.574 7.140 1.00 0.00 O ATOM 528 CB SER A 41 6.622 -3.295 3.998 1.00 0.00 C ATOM 529 OG SER A 41 7.269 -3.405 2.742 1.00 0.00 O ATOM 0 H SER A 41 7.790 -5.282 4.988 1.00 0.00 H new ATOM 0 HA SER A 41 8.394 -2.452 4.877 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.978 -4.160 4.156 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.980 -2.414 4.004 1.00 0.00 H new ATOM 0 HG SER A 41 7.018 -2.644 2.177 1.00 0.00 H new ATOM 535 N ASP A 42 7.001 -1.459 6.700 1.00 0.00 N ATOM 536 CA ASP A 42 6.375 -0.908 7.897 1.00 0.00 C ATOM 537 C ASP A 42 4.856 -1.023 7.819 1.00 0.00 C ATOM 538 O ASP A 42 4.192 -1.302 8.817 1.00 0.00 O ATOM 539 CB ASP A 42 6.780 0.556 8.082 1.00 0.00 C ATOM 540 CG ASP A 42 6.574 1.038 9.504 1.00 0.00 C ATOM 541 OD1 ASP A 42 5.432 1.411 9.846 1.00 0.00 O ATOM 542 OD2 ASP A 42 7.555 1.041 10.277 1.00 0.00 O ATOM 0 H ASP A 42 7.473 -0.769 6.115 1.00 0.00 H new ATOM 0 HA ASP A 42 6.720 -1.484 8.756 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.828 0.677 7.809 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.199 1.179 7.402 1.00 0.00 H new ATOM 547 N PHE A 43 4.312 -0.805 6.626 1.00 0.00 N ATOM 548 CA PHE A 43 2.871 -0.881 6.417 1.00 0.00 C ATOM 549 C PHE A 43 2.376 -2.317 6.565 1.00 0.00 C ATOM 550 O PHE A 43 1.191 -2.555 6.804 1.00 0.00 O ATOM 551 CB PHE A 43 2.506 -0.344 5.032 1.00 0.00 C ATOM 552 CG PHE A 43 3.437 -0.802 3.946 1.00 0.00 C ATOM 553 CD1 PHE A 43 4.591 -0.091 3.660 1.00 0.00 C ATOM 554 CD2 PHE A 43 3.158 -1.943 3.212 1.00 0.00 C ATOM 555 CE1 PHE A 43 5.449 -0.510 2.661 1.00 0.00 C ATOM 556 CE2 PHE A 43 4.012 -2.367 2.212 1.00 0.00 C ATOM 557 CZ PHE A 43 5.160 -1.650 1.937 1.00 0.00 C ATOM 0 H PHE A 43 4.848 -0.574 5.789 1.00 0.00 H new ATOM 0 HA PHE A 43 2.386 -0.267 7.176 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.491 -0.657 4.786 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.505 0.746 5.063 1.00 0.00 H new ATOM 0 HD1 PHE A 43 4.823 0.800 4.224 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.262 -2.508 3.424 1.00 0.00 H new ATOM 0 HE1 PHE A 43 6.345 0.054 2.447 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.782 -3.258 1.646 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.830 -1.980 1.157 1.00 0.00 H new ATOM 567 N CYS A 44 3.291 -3.269 6.420 1.00 0.00 N ATOM 568 CA CYS A 44 2.948 -4.683 6.535 1.00 0.00 C ATOM 569 C CYS A 44 3.293 -5.214 7.923 1.00 0.00 C ATOM 570 O CYS A 44 2.683 -6.171 8.402 1.00 0.00 O ATOM 571 CB CYS A 44 3.681 -5.495 5.468 1.00 0.00 C ATOM 572 SG CYS A 44 2.924 -5.414 3.828 1.00 0.00 S ATOM 0 H CYS A 44 4.275 -3.088 6.223 1.00 0.00 H new ATOM 0 HA CYS A 44 1.873 -4.785 6.383 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.709 -5.140 5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.724 -6.537 5.785 1.00 0.00 H new ATOM 0 HG CYS A 44 3.083 -4.222 3.335 1.00 0.00 H new ATOM 578 N LEU A 45 4.275 -4.589 8.563 1.00 0.00 N ATOM 579 CA LEU A 45 4.703 -5.000 9.895 1.00 0.00 C ATOM 580 C LEU A 45 3.788 -4.414 10.966 1.00 0.00 C ATOM 581 O LEU A 45 3.285 -5.132 11.828 1.00 0.00 O ATOM 582 CB LEU A 45 6.147 -4.562 10.147 1.00 0.00 C ATOM 583 CG LEU A 45 6.757 -4.993 11.480 1.00 0.00 C ATOM 584 CD1 LEU A 45 8.261 -5.171 11.347 1.00 0.00 C ATOM 585 CD2 LEU A 45 6.432 -3.980 12.568 1.00 0.00 C ATOM 0 H LEU A 45 4.790 -3.796 8.181 1.00 0.00 H new ATOM 0 HA LEU A 45 4.645 -6.087 9.948 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.770 -4.953 9.342 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.192 -3.475 10.085 1.00 0.00 H new ATOM 0 HG LEU A 45 6.322 -5.952 11.763 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.677 -5.478 12.306 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.472 -5.935 10.599 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.713 -4.228 11.040 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.874 -4.303 13.510 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.838 -3.007 12.292 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.351 -3.903 12.682 1.00 0.00 H new ATOM 597 N GLY A 46 3.576 -3.102 10.903 1.00 0.00 N ATOM 598 CA GLY A 46 2.720 -2.442 11.871 1.00 0.00 C ATOM 599 C GLY A 46 1.269 -2.862 11.744 1.00 0.00 C ATOM 600 O GLY A 46 0.490 -2.719 12.687 1.00 0.00 O ATOM 0 H GLY A 46 3.982 -2.485 10.199 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.073 -2.667 12.877 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.795 -1.362 11.741 1.00 0.00 H new ATOM 604 N CYS A 47 0.905 -3.379 10.576 1.00 0.00 N ATOM 605 CA CYS A 47 -0.464 -3.818 10.327 1.00 0.00 C ATOM 606 C CYS A 47 -0.712 -5.194 10.937 1.00 0.00 C ATOM 607 O CYS A 47 -1.720 -5.413 11.609 1.00 0.00 O ATOM 608 CB CYS A 47 -0.745 -3.855 8.825 1.00 0.00 C ATOM 609 SG CYS A 47 -1.394 -2.305 8.157 1.00 0.00 S ATOM 0 H CYS A 47 1.538 -3.505 9.786 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.140 -3.104 10.798 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.176 -4.107 8.300 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.458 -4.654 8.619 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.521 -1.781 7.349 1.00 0.00 H new