USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=11 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 -127:sc= 0.876 USER MOD Set 1.2: A 47 CYS SG : rot 122:sc= 0.023 USER MOD Single : A 20 SER OG : rot -132:sc= 0.968 USER MOD Single : A 23 SER OG : rot 90:sc= -0.134 USER MOD Single : A 28 LYS NZ :NH3+ 154:sc= -0.186 (180deg=-0.261) USER MOD Single : A 29 CYS SG : rot 32:sc= 0.0888 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 80:sc= 0.00885 USER MOD Single : A 35 CYS SG : rot -32:sc= 0.669 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot -121:sc= 0.973 USER MOD Single : A 44 CYS SG : rot 77:sc= 0.957 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.778 -4.307 -0.607 1.00 0.00 N ATOM 221 CA SER A 20 -2.773 -3.332 -0.199 1.00 0.00 C ATOM 222 C SER A 20 -2.853 -3.065 1.301 1.00 0.00 C ATOM 223 O SER A 20 -3.822 -3.443 1.960 1.00 0.00 O ATOM 224 CB SER A 20 -2.958 -2.024 -0.971 1.00 0.00 C ATOM 225 OG SER A 20 -3.013 -2.260 -2.367 1.00 0.00 O ATOM 0 HA SER A 20 -1.790 -3.744 -0.426 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.875 -1.532 -0.646 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.135 -1.345 -0.746 1.00 0.00 H new ATOM 0 HG SER A 20 -2.411 -1.639 -2.828 1.00 0.00 H new ATOM 231 N SER A 21 -1.826 -2.411 1.835 1.00 0.00 N ATOM 232 CA SER A 21 -1.777 -2.096 3.258 1.00 0.00 C ATOM 233 C SER A 21 -1.424 -0.628 3.478 1.00 0.00 C ATOM 234 O SER A 21 -0.544 -0.084 2.811 1.00 0.00 O ATOM 235 CB SER A 21 -0.755 -2.989 3.965 1.00 0.00 C ATOM 236 OG SER A 21 -1.114 -3.202 5.319 1.00 0.00 O ATOM 0 H SER A 21 -1.017 -2.089 1.304 1.00 0.00 H new ATOM 0 HA SER A 21 -2.765 -2.282 3.680 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.686 -3.947 3.449 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.231 -2.528 3.915 1.00 0.00 H new ATOM 0 HG SER A 21 -0.358 -2.970 5.898 1.00 0.00 H new ATOM 242 N TRP A 22 -2.117 0.006 4.417 1.00 0.00 N ATOM 243 CA TRP A 22 -1.877 1.411 4.725 1.00 0.00 C ATOM 244 C TRP A 22 -0.501 1.604 5.353 1.00 0.00 C ATOM 245 O TRP A 22 -0.004 0.729 6.062 1.00 0.00 O ATOM 246 CB TRP A 22 -2.960 1.939 5.668 1.00 0.00 C ATOM 247 CG TRP A 22 -2.770 3.378 6.044 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.584 3.878 7.301 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.749 4.500 5.156 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.449 5.245 7.248 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.546 5.651 5.943 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.880 4.645 3.772 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.472 6.926 5.391 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.807 5.913 3.226 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.604 7.039 4.033 1.00 0.00 C ATOM 0 H TRP A 22 -2.849 -0.430 4.978 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.911 1.973 3.792 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.934 1.820 5.194 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.970 1.333 6.574 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.548 3.287 8.204 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.301 5.858 8.050 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.035 3.782 3.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.316 7.796 6.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -2.908 6.037 2.158 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.550 8.016 3.575 1.00 0.00 H new ATOM 266 N SER A 23 0.110 2.754 5.088 1.00 0.00 N ATOM 267 CA SER A 23 1.431 3.060 5.624 1.00 0.00 C ATOM 268 C SER A 23 1.407 4.362 6.419 1.00 0.00 C ATOM 269 O SER A 23 1.210 5.440 5.859 1.00 0.00 O ATOM 270 CB SER A 23 2.454 3.160 4.491 1.00 0.00 C ATOM 271 OG SER A 23 3.776 3.196 5.000 1.00 0.00 O ATOM 0 H SER A 23 -0.289 3.490 4.505 1.00 0.00 H new ATOM 0 HA SER A 23 1.720 2.251 6.294 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.342 2.309 3.820 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.263 4.057 3.902 1.00 0.00 H new ATOM 0 HG SER A 23 4.122 2.282 5.076 1.00 0.00 H new ATOM 277 N ALA A 24 1.608 4.252 7.728 1.00 0.00 N ATOM 278 CA ALA A 24 1.611 5.420 8.601 1.00 0.00 C ATOM 279 C ALA A 24 2.818 6.309 8.323 1.00 0.00 C ATOM 280 O ALA A 24 2.693 7.531 8.231 1.00 0.00 O ATOM 281 CB ALA A 24 1.596 4.988 10.060 1.00 0.00 C ATOM 0 H ALA A 24 1.771 3.366 8.207 1.00 0.00 H new ATOM 0 HA ALA A 24 0.711 5.999 8.396 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.598 5.870 10.701 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.700 4.400 10.256 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.479 4.385 10.270 1.00 0.00 H new ATOM 287 N ASP A 25 3.986 5.690 8.190 1.00 0.00 N ATOM 288 CA ASP A 25 5.216 6.426 7.922 1.00 0.00 C ATOM 289 C ASP A 25 5.172 7.073 6.542 1.00 0.00 C ATOM 290 O ASP A 25 5.428 8.270 6.397 1.00 0.00 O ATOM 291 CB ASP A 25 6.425 5.495 8.024 1.00 0.00 C ATOM 292 CG ASP A 25 6.313 4.525 9.184 1.00 0.00 C ATOM 293 OD1 ASP A 25 5.727 3.438 8.996 1.00 0.00 O ATOM 294 OD2 ASP A 25 6.812 4.853 10.281 1.00 0.00 O ATOM 0 H ASP A 25 4.107 4.680 8.263 1.00 0.00 H new ATOM 0 HA ASP A 25 5.309 7.213 8.670 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.528 4.935 7.095 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.330 6.091 8.139 1.00 0.00 H new ATOM 299 N LEU A 26 4.847 6.276 5.530 1.00 0.00 N ATOM 300 CA LEU A 26 4.770 6.771 4.160 1.00 0.00 C ATOM 301 C LEU A 26 3.495 7.580 3.944 1.00 0.00 C ATOM 302 O LEU A 26 3.373 8.315 2.964 1.00 0.00 O ATOM 303 CB LEU A 26 4.821 5.605 3.172 1.00 0.00 C ATOM 304 CG LEU A 26 6.080 4.738 3.221 1.00 0.00 C ATOM 305 CD1 LEU A 26 5.912 3.502 2.350 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.297 5.539 2.783 1.00 0.00 C ATOM 0 H LEU A 26 4.633 5.284 5.632 1.00 0.00 H new ATOM 0 HA LEU A 26 5.626 7.423 3.987 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.957 4.966 3.351 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.719 6.005 2.163 1.00 0.00 H new ATOM 0 HG LEU A 26 6.234 4.414 4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.818 2.898 2.398 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.066 2.916 2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.732 3.805 1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.183 4.906 2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.151 5.893 1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.429 6.392 3.448 1.00 0.00 H new ATOM 318 N ASP A 27 2.549 7.441 4.866 1.00 0.00 N ATOM 319 CA ASP A 27 1.284 8.162 4.778 1.00 0.00 C ATOM 320 C ASP A 27 0.579 7.862 3.460 1.00 0.00 C ATOM 321 O ASP A 27 -0.051 8.738 2.866 1.00 0.00 O ATOM 322 CB ASP A 27 1.520 9.667 4.915 1.00 0.00 C ATOM 323 CG ASP A 27 0.284 10.405 5.390 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.836 9.937 5.097 1.00 0.00 O ATOM 325 OD2 ASP A 27 0.437 11.451 6.054 1.00 0.00 O ATOM 0 H ASP A 27 2.634 6.836 5.683 1.00 0.00 H new ATOM 0 HA ASP A 27 0.645 7.827 5.595 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.336 9.842 5.616 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.834 10.072 3.953 1.00 0.00 H new ATOM 330 N LYS A 28 0.688 6.618 3.005 1.00 0.00 N ATOM 331 CA LYS A 28 0.061 6.201 1.757 1.00 0.00 C ATOM 332 C LYS A 28 -0.208 4.700 1.758 1.00 0.00 C ATOM 333 O LYS A 28 0.198 3.988 2.677 1.00 0.00 O ATOM 334 CB LYS A 28 0.950 6.570 0.567 1.00 0.00 C ATOM 335 CG LYS A 28 2.332 5.943 0.623 1.00 0.00 C ATOM 336 CD LYS A 28 3.092 6.151 -0.676 1.00 0.00 C ATOM 337 CE LYS A 28 4.593 6.222 -0.438 1.00 0.00 C ATOM 338 NZ LYS A 28 5.005 7.539 0.122 1.00 0.00 N ATOM 0 H LYS A 28 1.206 5.880 3.483 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.892 6.723 1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.457 6.260 -0.354 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.054 7.654 0.524 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.896 6.377 1.449 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.240 4.876 0.825 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.870 5.335 -1.364 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.754 7.071 -1.153 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.890 5.428 0.247 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.118 6.046 -1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.884 7.425 0.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.163 8.212 -0.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.256 7.900 0.746 1.00 0.00 H new ATOM 352 N CYS A 29 -0.892 4.225 0.723 1.00 0.00 N ATOM 353 CA CYS A 29 -1.214 2.807 0.604 1.00 0.00 C ATOM 354 C CYS A 29 -0.217 2.098 -0.306 1.00 0.00 C ATOM 355 O CYS A 29 0.065 2.559 -1.412 1.00 0.00 O ATOM 356 CB CYS A 29 -2.633 2.629 0.064 1.00 0.00 C ATOM 357 SG CYS A 29 -2.923 3.432 -1.530 1.00 0.00 S ATOM 0 H CYS A 29 -1.234 4.801 -0.046 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.153 2.361 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.842 1.564 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.340 3.026 0.793 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.825 3.425 -2.226 1.00 0.00 H new ATOM 363 N MET A 30 0.313 0.975 0.167 1.00 0.00 N ATOM 364 CA MET A 30 1.279 0.202 -0.605 1.00 0.00 C ATOM 365 C MET A 30 0.668 -1.111 -1.083 1.00 0.00 C ATOM 366 O MET A 30 -0.009 -1.805 -0.322 1.00 0.00 O ATOM 367 CB MET A 30 2.528 -0.078 0.233 1.00 0.00 C ATOM 368 CG MET A 30 3.202 1.179 0.758 1.00 0.00 C ATOM 369 SD MET A 30 3.876 2.207 -0.561 1.00 0.00 S ATOM 370 CE MET A 30 5.471 1.434 -0.813 1.00 0.00 C ATOM 0 H MET A 30 0.090 0.580 1.081 1.00 0.00 H new ATOM 0 HA MET A 30 1.561 0.790 -1.478 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.255 -0.713 1.076 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.242 -0.638 -0.370 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.481 1.760 1.334 1.00 0.00 H new ATOM 0 HG3 MET A 30 4.004 0.899 1.441 1.00 0.00 H new ATOM 0 HE1 MET A 30 6.009 1.959 -1.602 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.047 1.479 0.111 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.329 0.393 -1.102 1.00 0.00 H new ATOM 380 N ASP A 31 0.909 -1.447 -2.345 1.00 0.00 N ATOM 381 CA ASP A 31 0.382 -2.678 -2.923 1.00 0.00 C ATOM 382 C ASP A 31 1.201 -3.884 -2.472 1.00 0.00 C ATOM 383 O ASP A 31 2.407 -3.778 -2.247 1.00 0.00 O ATOM 384 CB ASP A 31 0.380 -2.589 -4.450 1.00 0.00 C ATOM 385 CG ASP A 31 -0.490 -1.459 -4.964 1.00 0.00 C ATOM 386 OD1 ASP A 31 -1.468 -1.103 -4.274 1.00 0.00 O ATOM 387 OD2 ASP A 31 -0.191 -0.929 -6.054 1.00 0.00 O ATOM 0 H ASP A 31 1.466 -0.884 -2.988 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.642 -2.806 -2.573 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.401 -2.447 -4.804 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.027 -3.533 -4.865 1.00 0.00 H new ATOM 392 N CYS A 32 0.537 -5.027 -2.342 1.00 0.00 N ATOM 393 CA CYS A 32 1.203 -6.253 -1.916 1.00 0.00 C ATOM 394 C CYS A 32 2.463 -6.501 -2.738 1.00 0.00 C ATOM 395 O CYS A 32 3.492 -6.916 -2.205 1.00 0.00 O ATOM 396 CB CYS A 32 0.253 -7.445 -2.044 1.00 0.00 C ATOM 397 SG CYS A 32 -0.822 -7.689 -0.611 1.00 0.00 S ATOM 0 H CYS A 32 -0.461 -5.131 -2.525 1.00 0.00 H new ATOM 0 HA CYS A 32 1.490 -6.137 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.366 -7.309 -2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.841 -8.349 -2.202 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.590 -8.718 -0.815 1.00 0.00 H new ATOM 403 N ALA A 33 2.375 -6.245 -4.039 1.00 0.00 N ATOM 404 CA ALA A 33 3.508 -6.441 -4.934 1.00 0.00 C ATOM 405 C ALA A 33 4.798 -5.919 -4.310 1.00 0.00 C ATOM 406 O ALA A 33 5.890 -6.382 -4.639 1.00 0.00 O ATOM 407 CB ALA A 33 3.251 -5.755 -6.268 1.00 0.00 C ATOM 0 H ALA A 33 1.531 -5.901 -4.496 1.00 0.00 H new ATOM 0 HA ALA A 33 3.624 -7.511 -5.103 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.105 -5.909 -6.927 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.357 -6.177 -6.728 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.106 -4.687 -6.106 1.00 0.00 H new ATOM 413 N SER A 34 4.664 -4.953 -3.407 1.00 0.00 N ATOM 414 CA SER A 34 5.820 -4.366 -2.739 1.00 0.00 C ATOM 415 C SER A 34 6.262 -5.227 -1.560 1.00 0.00 C ATOM 416 O SER A 34 7.453 -5.330 -1.264 1.00 0.00 O ATOM 417 CB SER A 34 5.493 -2.951 -2.258 1.00 0.00 C ATOM 418 OG SER A 34 4.900 -2.184 -3.292 1.00 0.00 O ATOM 0 H SER A 34 3.767 -4.560 -3.121 1.00 0.00 H new ATOM 0 HA SER A 34 6.638 -4.318 -3.458 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.817 -3.001 -1.405 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.404 -2.461 -1.914 1.00 0.00 H new ATOM 0 HG SER A 34 3.951 -2.415 -3.367 1.00 0.00 H new ATOM 424 N CYS A 35 5.294 -5.842 -0.890 1.00 0.00 N ATOM 425 CA CYS A 35 5.581 -6.694 0.259 1.00 0.00 C ATOM 426 C CYS A 35 6.173 -8.027 -0.188 1.00 0.00 C ATOM 427 O CYS A 35 6.940 -8.654 0.544 1.00 0.00 O ATOM 428 CB CYS A 35 4.309 -6.935 1.073 1.00 0.00 C ATOM 429 SG CYS A 35 3.155 -8.099 0.311 1.00 0.00 S ATOM 0 H CYS A 35 4.304 -5.767 -1.122 1.00 0.00 H new ATOM 0 HA CYS A 35 6.312 -6.183 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.587 -7.308 2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.801 -5.982 1.224 1.00 0.00 H new ATOM 0 HG CYS A 35 3.237 -8.007 -0.983 1.00 0.00 H new ATOM 435 N ARG A 36 5.812 -8.455 -1.393 1.00 0.00 N ATOM 436 CA ARG A 36 6.305 -9.715 -1.936 1.00 0.00 C ATOM 437 C ARG A 36 7.828 -9.777 -1.869 1.00 0.00 C ATOM 438 O ARG A 36 8.398 -10.746 -1.368 1.00 0.00 O ATOM 439 CB ARG A 36 5.840 -9.888 -3.384 1.00 0.00 C ATOM 440 CG ARG A 36 5.654 -11.339 -3.795 1.00 0.00 C ATOM 441 CD ARG A 36 5.599 -11.487 -5.307 1.00 0.00 C ATOM 442 NE ARG A 36 6.909 -11.298 -5.924 1.00 0.00 N ATOM 443 CZ ARG A 36 7.215 -11.725 -7.144 1.00 0.00 C ATOM 444 NH1 ARG A 36 6.310 -12.363 -7.873 1.00 0.00 N ATOM 445 NH2 ARG A 36 8.429 -11.514 -7.636 1.00 0.00 N ATOM 0 H ARG A 36 5.180 -7.948 -2.012 1.00 0.00 H new ATOM 0 HA ARG A 36 5.898 -10.526 -1.332 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.898 -9.357 -3.520 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.567 -9.421 -4.048 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.474 -11.938 -3.399 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.735 -11.727 -3.357 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.218 -12.476 -5.561 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.897 -10.761 -5.717 1.00 0.00 H new ATOM 0 HE ARG A 36 7.628 -10.812 -5.389 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.376 -12.527 -7.497 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.548 -12.690 -8.810 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.128 -11.024 -7.077 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.664 -11.842 -8.573 1.00 0.00 H new ATOM 459 N ALA A 37 8.480 -8.737 -2.378 1.00 0.00 N ATOM 460 CA ALA A 37 9.937 -8.672 -2.374 1.00 0.00 C ATOM 461 C ALA A 37 10.460 -8.149 -1.041 1.00 0.00 C ATOM 462 O ALA A 37 11.456 -8.647 -0.516 1.00 0.00 O ATOM 463 CB ALA A 37 10.429 -7.796 -3.517 1.00 0.00 C ATOM 0 H ALA A 37 8.023 -7.928 -2.798 1.00 0.00 H new ATOM 0 HA ALA A 37 10.321 -9.682 -2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.518 -7.756 -3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.094 -8.214 -4.466 1.00 0.00 H new ATOM 0 HB3 ALA A 37 10.028 -6.789 -3.402 1.00 0.00 H new ATOM 469 N ARG A 38 9.782 -7.144 -0.498 1.00 0.00 N ATOM 470 CA ARG A 38 10.180 -6.552 0.774 1.00 0.00 C ATOM 471 C ARG A 38 9.124 -6.807 1.846 1.00 0.00 C ATOM 472 O ARG A 38 8.260 -5.971 2.112 1.00 0.00 O ATOM 473 CB ARG A 38 10.406 -5.048 0.613 1.00 0.00 C ATOM 474 CG ARG A 38 10.876 -4.648 -0.776 1.00 0.00 C ATOM 475 CD ARG A 38 12.356 -4.940 -0.969 1.00 0.00 C ATOM 476 NE ARG A 38 13.199 -3.897 -0.390 1.00 0.00 N ATOM 477 CZ ARG A 38 14.455 -4.097 -0.005 1.00 0.00 C ATOM 478 NH1 ARG A 38 15.010 -5.294 -0.138 1.00 0.00 N ATOM 479 NH2 ARG A 38 15.158 -3.098 0.513 1.00 0.00 N ATOM 0 H ARG A 38 8.954 -6.722 -0.919 1.00 0.00 H new ATOM 0 HA ARG A 38 11.113 -7.021 1.088 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.477 -4.523 0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.143 -4.719 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.297 -5.186 -1.526 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.690 -3.585 -0.932 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.599 -5.899 -0.511 1.00 0.00 H new ATOM 0 HD3 ARG A 38 12.572 -5.031 -2.034 1.00 0.00 H new ATOM 0 HE ARG A 38 12.802 -2.965 -0.275 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.473 -6.064 -0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 38 15.974 -5.445 0.158 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.734 -2.176 0.616 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.122 -3.252 0.808 1.00 0.00 H new ATOM 493 N PRO A 39 9.194 -7.989 2.477 1.00 0.00 N ATOM 494 CA PRO A 39 8.252 -8.381 3.530 1.00 0.00 C ATOM 495 C PRO A 39 8.446 -7.575 4.810 1.00 0.00 C ATOM 496 O PRO A 39 7.561 -7.526 5.664 1.00 0.00 O ATOM 497 CB PRO A 39 8.584 -9.856 3.770 1.00 0.00 C ATOM 498 CG PRO A 39 10.005 -9.999 3.347 1.00 0.00 C ATOM 499 CD PRO A 39 10.198 -9.033 2.211 1.00 0.00 C ATOM 0 HA PRO A 39 7.217 -8.205 3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.454 -10.125 4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 39 7.931 -10.508 3.190 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.682 -9.773 4.171 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.217 -11.020 3.031 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.209 -8.625 2.198 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.035 -9.511 1.245 1.00 0.00 H new ATOM 507 N HIS A 40 9.609 -6.945 4.937 1.00 0.00 N ATOM 508 CA HIS A 40 9.919 -6.140 6.113 1.00 0.00 C ATOM 509 C HIS A 40 9.358 -4.728 5.969 1.00 0.00 C ATOM 510 O HIS A 40 9.969 -3.758 6.416 1.00 0.00 O ATOM 511 CB HIS A 40 11.430 -6.080 6.334 1.00 0.00 C ATOM 512 CG HIS A 40 11.976 -7.268 7.064 1.00 0.00 C ATOM 513 ND1 HIS A 40 11.947 -7.386 8.438 1.00 0.00 N ATOM 514 CD2 HIS A 40 12.567 -8.396 6.604 1.00 0.00 C ATOM 515 CE1 HIS A 40 12.497 -8.534 8.791 1.00 0.00 C ATOM 516 NE2 HIS A 40 12.881 -9.166 7.696 1.00 0.00 N ATOM 0 H HIS A 40 10.353 -6.976 4.240 1.00 0.00 H new ATOM 0 HA HIS A 40 9.452 -6.612 6.978 1.00 0.00 H new ATOM 0 HB2 HIS A 40 11.927 -5.998 5.368 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.671 -5.177 6.895 1.00 0.00 H new ATOM 0 HD2 HIS A 40 12.756 -8.644 5.570 1.00 0.00 H new ATOM 0 HE1 HIS A 40 12.613 -8.895 9.802 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.337 -10.078 7.667 1.00 0.00 H new ATOM 524 N SER A 41 8.192 -4.622 5.340 1.00 0.00 N ATOM 525 CA SER A 41 7.551 -3.328 5.132 1.00 0.00 C ATOM 526 C SER A 41 6.900 -2.832 6.420 1.00 0.00 C ATOM 527 O SER A 41 6.320 -3.611 7.176 1.00 0.00 O ATOM 528 CB SER A 41 6.502 -3.427 4.023 1.00 0.00 C ATOM 529 OG SER A 41 7.115 -3.530 2.749 1.00 0.00 O ATOM 0 H SER A 41 7.672 -5.416 4.966 1.00 0.00 H new ATOM 0 HA SER A 41 8.318 -2.614 4.834 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.867 -4.296 4.196 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.856 -2.549 4.049 1.00 0.00 H new ATOM 0 HG SER A 41 6.823 -2.784 2.184 1.00 0.00 H new ATOM 535 N ASP A 42 7.000 -1.529 6.661 1.00 0.00 N ATOM 536 CA ASP A 42 6.421 -0.927 7.856 1.00 0.00 C ATOM 537 C ASP A 42 4.897 -0.987 7.811 1.00 0.00 C ATOM 538 O ASP A 42 4.241 -1.156 8.839 1.00 0.00 O ATOM 539 CB ASP A 42 6.882 0.525 7.996 1.00 0.00 C ATOM 540 CG ASP A 42 8.290 0.634 8.548 1.00 0.00 C ATOM 541 OD1 ASP A 42 8.495 0.279 9.728 1.00 0.00 O ATOM 542 OD2 ASP A 42 9.188 1.072 7.799 1.00 0.00 O ATOM 0 H ASP A 42 7.476 -0.870 6.045 1.00 0.00 H new ATOM 0 HA ASP A 42 6.764 -1.494 8.721 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.838 1.013 7.022 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.195 1.060 8.652 1.00 0.00 H new ATOM 547 N PHE A 43 4.340 -0.845 6.613 1.00 0.00 N ATOM 548 CA PHE A 43 2.893 -0.881 6.434 1.00 0.00 C ATOM 549 C PHE A 43 2.354 -2.294 6.639 1.00 0.00 C ATOM 550 O PHE A 43 1.164 -2.486 6.891 1.00 0.00 O ATOM 551 CB PHE A 43 2.518 -0.378 5.038 1.00 0.00 C ATOM 552 CG PHE A 43 3.386 -0.934 3.947 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.072 -2.140 3.340 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.518 -0.253 3.528 1.00 0.00 C ATOM 555 CE1 PHE A 43 3.869 -2.655 2.335 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.318 -0.762 2.523 1.00 0.00 C ATOM 557 CZ PHE A 43 4.994 -1.965 1.927 1.00 0.00 C ATOM 0 H PHE A 43 4.868 -0.704 5.752 1.00 0.00 H new ATOM 0 HA PHE A 43 2.443 -0.228 7.182 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.480 -0.639 4.833 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.582 0.710 5.023 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.194 -2.684 3.656 1.00 0.00 H new ATOM 0 HD2 PHE A 43 4.778 0.687 3.993 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.613 -3.595 1.870 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.196 -0.220 2.204 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.619 -2.366 1.143 1.00 0.00 H new ATOM 567 N CYS A 44 3.238 -3.279 6.528 1.00 0.00 N ATOM 568 CA CYS A 44 2.853 -4.676 6.699 1.00 0.00 C ATOM 569 C CYS A 44 3.247 -5.183 8.083 1.00 0.00 C ATOM 570 O CYS A 44 2.632 -6.107 8.616 1.00 0.00 O ATOM 571 CB CYS A 44 3.504 -5.542 5.621 1.00 0.00 C ATOM 572 SG CYS A 44 2.598 -5.577 4.056 1.00 0.00 S ATOM 0 H CYS A 44 4.226 -3.137 6.320 1.00 0.00 H new ATOM 0 HA CYS A 44 1.769 -4.743 6.602 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.514 -5.175 5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.599 -6.561 5.997 1.00 0.00 H new ATOM 0 HG CYS A 44 2.812 -4.472 3.406 1.00 0.00 H new ATOM 578 N LEU A 45 4.278 -4.573 8.659 1.00 0.00 N ATOM 579 CA LEU A 45 4.756 -4.964 9.980 1.00 0.00 C ATOM 580 C LEU A 45 3.900 -4.338 11.076 1.00 0.00 C ATOM 581 O LEU A 45 3.400 -5.032 11.960 1.00 0.00 O ATOM 582 CB LEU A 45 6.218 -4.548 10.158 1.00 0.00 C ATOM 583 CG LEU A 45 6.862 -4.915 11.496 1.00 0.00 C ATOM 584 CD1 LEU A 45 8.378 -4.846 11.395 1.00 0.00 C ATOM 585 CD2 LEU A 45 6.357 -3.999 12.601 1.00 0.00 C ATOM 0 H LEU A 45 4.798 -3.806 8.232 1.00 0.00 H new ATOM 0 HA LEU A 45 4.680 -6.048 10.061 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.804 -5.002 9.359 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.286 -3.468 10.029 1.00 0.00 H new ATOM 0 HG LEU A 45 6.581 -5.938 11.744 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.819 -5.110 12.356 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.724 -5.544 10.633 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.679 -3.834 11.124 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.826 -4.275 13.545 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.607 -2.966 12.360 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.275 -4.099 12.690 1.00 0.00 H new ATOM 597 N GLY A 46 3.735 -3.020 11.011 1.00 0.00 N ATOM 598 CA GLY A 46 2.937 -2.322 12.002 1.00 0.00 C ATOM 599 C GLY A 46 1.467 -2.682 11.921 1.00 0.00 C ATOM 600 O GLY A 46 0.721 -2.494 12.883 1.00 0.00 O ATOM 0 H GLY A 46 4.140 -2.423 10.290 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.312 -2.559 12.998 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.053 -1.247 11.865 1.00 0.00 H new ATOM 604 N CYS A 47 1.049 -3.200 10.772 1.00 0.00 N ATOM 605 CA CYS A 47 -0.343 -3.585 10.568 1.00 0.00 C ATOM 606 C CYS A 47 -0.590 -5.010 11.053 1.00 0.00 C ATOM 607 O CYS A 47 -0.703 -5.938 10.252 1.00 0.00 O ATOM 608 CB CYS A 47 -0.716 -3.465 9.089 1.00 0.00 C ATOM 609 SG CYS A 47 -1.273 -1.816 8.600 1.00 0.00 S ATOM 0 H CYS A 47 1.654 -3.363 9.967 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.970 -2.909 11.149 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.148 -3.739 8.484 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.504 -4.184 8.864 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.510 -1.365 7.649 1.00 0.00 H new