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 30 MET CE :methyl -177:sc= 0 (180deg=-0.00877) USER MOD Set 1.2: A 34 SER OG : rot 78:sc= 0.899 USER MOD Set 2.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 44 CYS SG : rot 95:sc= -0.842 USER MOD Single : A 20 SER OG : rot 35:sc= -0.533 USER MOD Single : A 23 SER OG : rot -50:sc= -0.204 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 28:sc= 0.0755 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -47:sc= 0.39 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot -91:sc= -0.575 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.523 -4.618 -0.040 1.00 0.00 N ATOM 221 CA SER A 20 -2.633 -3.495 0.232 1.00 0.00 C ATOM 222 C SER A 20 -2.700 -3.093 1.702 1.00 0.00 C ATOM 223 O SER A 20 -3.648 -3.436 2.409 1.00 0.00 O ATOM 224 CB SER A 20 -2.998 -2.302 -0.652 1.00 0.00 C ATOM 225 OG SER A 20 -3.128 -2.693 -2.008 1.00 0.00 O ATOM 0 HA SER A 20 -1.614 -3.808 0.005 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.933 -1.862 -0.306 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.231 -1.532 -0.564 1.00 0.00 H new ATOM 0 HG SER A 20 -3.504 -3.597 -2.053 1.00 0.00 H new ATOM 231 N SER A 21 -1.687 -2.363 2.156 1.00 0.00 N ATOM 232 CA SER A 21 -1.627 -1.916 3.543 1.00 0.00 C ATOM 233 C SER A 21 -1.278 -0.433 3.621 1.00 0.00 C ATOM 234 O SER A 21 -0.400 0.048 2.905 1.00 0.00 O ATOM 235 CB SER A 21 -0.596 -2.736 4.321 1.00 0.00 C ATOM 236 OG SER A 21 -1.122 -4.000 4.689 1.00 0.00 O ATOM 0 H SER A 21 -0.896 -2.068 1.584 1.00 0.00 H new ATOM 0 HA SER A 21 -2.610 -2.064 3.990 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.298 -2.874 3.713 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.292 -2.191 5.215 1.00 0.00 H new ATOM 0 HG SER A 21 -0.443 -4.505 5.183 1.00 0.00 H new ATOM 242 N TRP A 22 -1.972 0.286 4.496 1.00 0.00 N ATOM 243 CA TRP A 22 -1.736 1.715 4.669 1.00 0.00 C ATOM 244 C TRP A 22 -0.341 1.973 5.226 1.00 0.00 C ATOM 245 O TRP A 22 0.194 1.164 5.985 1.00 0.00 O ATOM 246 CB TRP A 22 -2.790 2.318 5.600 1.00 0.00 C ATOM 247 CG TRP A 22 -2.625 3.793 5.807 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.384 4.432 6.990 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.692 4.812 4.804 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.297 5.788 6.782 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.481 6.046 5.449 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.907 4.802 3.423 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.480 7.256 4.760 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.906 6.004 2.740 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.693 7.217 3.409 1.00 0.00 C ATOM 0 H TRP A 22 -2.702 -0.097 5.096 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.810 2.191 3.691 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.781 2.125 5.189 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.742 1.815 6.566 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.278 3.944 7.947 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.124 6.488 7.503 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.071 3.872 2.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.317 8.192 5.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.072 6.008 1.673 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.697 8.139 2.847 1.00 0.00 H new ATOM 266 N SER A 23 0.244 3.104 4.845 1.00 0.00 N ATOM 267 CA SER A 23 1.579 3.467 5.305 1.00 0.00 C ATOM 268 C SER A 23 1.584 4.865 5.914 1.00 0.00 C ATOM 269 O SER A 23 1.374 5.858 5.218 1.00 0.00 O ATOM 270 CB SER A 23 2.576 3.400 4.146 1.00 0.00 C ATOM 271 OG SER A 23 3.900 3.229 4.621 1.00 0.00 O ATOM 0 H SER A 23 -0.186 3.785 4.219 1.00 0.00 H new ATOM 0 HA SER A 23 1.877 2.754 6.074 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.314 2.574 3.484 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.514 4.314 3.555 1.00 0.00 H new ATOM 0 HG SER A 23 4.086 3.893 5.317 1.00 0.00 H new ATOM 277 N ALA A 24 1.823 4.934 7.220 1.00 0.00 N ATOM 278 CA ALA A 24 1.857 6.210 7.924 1.00 0.00 C ATOM 279 C ALA A 24 3.068 7.036 7.506 1.00 0.00 C ATOM 280 O ALA A 24 2.950 8.227 7.218 1.00 0.00 O ATOM 281 CB ALA A 24 1.864 5.982 9.429 1.00 0.00 C ATOM 0 H ALA A 24 1.996 4.121 7.811 1.00 0.00 H new ATOM 0 HA ALA A 24 0.960 6.769 7.656 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.890 6.943 9.942 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.964 5.439 9.719 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.743 5.400 9.705 1.00 0.00 H new ATOM 287 N ASP A 25 4.232 6.396 7.477 1.00 0.00 N ATOM 288 CA ASP A 25 5.466 7.073 7.094 1.00 0.00 C ATOM 289 C ASP A 25 5.359 7.641 5.682 1.00 0.00 C ATOM 290 O ASP A 25 5.590 8.830 5.461 1.00 0.00 O ATOM 291 CB ASP A 25 6.650 6.108 7.180 1.00 0.00 C ATOM 292 CG ASP A 25 6.689 5.355 8.496 1.00 0.00 C ATOM 293 OD1 ASP A 25 6.337 5.955 9.532 1.00 0.00 O ATOM 294 OD2 ASP A 25 7.072 4.166 8.489 1.00 0.00 O ATOM 0 H ASP A 25 4.347 5.411 7.714 1.00 0.00 H new ATOM 0 HA ASP A 25 5.628 7.898 7.787 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.594 5.394 6.358 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.579 6.665 7.056 1.00 0.00 H new ATOM 299 N LEU A 26 5.009 6.783 4.730 1.00 0.00 N ATOM 300 CA LEU A 26 4.872 7.199 3.338 1.00 0.00 C ATOM 301 C LEU A 26 3.587 7.994 3.131 1.00 0.00 C ATOM 302 O LEU A 26 3.497 8.822 2.225 1.00 0.00 O ATOM 303 CB LEU A 26 4.884 5.978 2.417 1.00 0.00 C ATOM 304 CG LEU A 26 6.208 5.219 2.326 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.031 3.928 1.542 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.280 6.090 1.686 1.00 0.00 C ATOM 0 H LEU A 26 4.815 5.796 4.896 1.00 0.00 H new ATOM 0 HA LEU A 26 5.718 7.841 3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.114 5.285 2.755 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.604 6.301 1.414 1.00 0.00 H new ATOM 0 HG LEU A 26 6.529 4.966 3.336 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.984 3.402 1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.296 3.297 2.041 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.686 4.159 0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.215 5.533 1.630 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.966 6.375 0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.427 6.987 2.288 1.00 0.00 H new ATOM 318 N ASP A 27 2.596 7.738 3.979 1.00 0.00 N ATOM 319 CA ASP A 27 1.317 8.431 3.891 1.00 0.00 C ATOM 320 C ASP A 27 0.549 8.001 2.645 1.00 0.00 C ATOM 321 O ASP A 27 -0.089 8.820 1.982 1.00 0.00 O ATOM 322 CB ASP A 27 1.533 9.945 3.875 1.00 0.00 C ATOM 323 CG ASP A 27 0.344 10.706 4.427 1.00 0.00 C ATOM 324 OD1 ASP A 27 0.107 10.629 5.651 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.351 11.378 3.636 1.00 0.00 O ATOM 0 H ASP A 27 2.655 7.056 4.735 1.00 0.00 H new ATOM 0 HA ASP A 27 0.727 8.165 4.768 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.420 10.189 4.460 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.726 10.271 2.853 1.00 0.00 H new ATOM 330 N LYS A 28 0.617 6.712 2.330 1.00 0.00 N ATOM 331 CA LYS A 28 -0.071 6.172 1.163 1.00 0.00 C ATOM 332 C LYS A 28 -0.307 4.673 1.317 1.00 0.00 C ATOM 333 O LYS A 28 0.105 4.069 2.308 1.00 0.00 O ATOM 334 CB LYS A 28 0.742 6.444 -0.105 1.00 0.00 C ATOM 335 CG LYS A 28 2.140 5.851 -0.070 1.00 0.00 C ATOM 336 CD LYS A 28 2.782 5.855 -1.447 1.00 0.00 C ATOM 337 CE LYS A 28 4.295 5.734 -1.358 1.00 0.00 C ATOM 338 NZ LYS A 28 4.944 5.895 -2.688 1.00 0.00 N ATOM 0 H LYS A 28 1.142 6.021 2.867 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.038 6.668 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.206 6.040 -0.964 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.817 7.521 -0.254 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.760 6.419 0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.094 4.830 0.308 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.384 5.029 -2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.520 6.775 -1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.680 6.489 -0.672 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.558 4.762 -0.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.975 5.806 -2.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.596 5.159 -3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.715 6.833 -3.075 1.00 0.00 H new ATOM 352 N CYS A 29 -0.969 4.079 0.330 1.00 0.00 N ATOM 353 CA CYS A 29 -1.259 2.650 0.356 1.00 0.00 C ATOM 354 C CYS A 29 -0.162 1.860 -0.350 1.00 0.00 C ATOM 355 O CYS A 29 0.336 2.270 -1.398 1.00 0.00 O ATOM 356 CB CYS A 29 -2.610 2.370 -0.303 1.00 0.00 C ATOM 357 SG CYS A 29 -2.720 2.918 -2.023 1.00 0.00 S ATOM 0 H CYS A 29 -1.315 4.565 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.298 2.332 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.808 1.299 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.393 2.862 0.275 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.535 2.909 -2.558 1.00 0.00 H new ATOM 363 N MET A 30 0.212 0.725 0.232 1.00 0.00 N ATOM 364 CA MET A 30 1.251 -0.122 -0.342 1.00 0.00 C ATOM 365 C MET A 30 0.684 -1.479 -0.749 1.00 0.00 C ATOM 366 O MET A 30 0.300 -2.282 0.102 1.00 0.00 O ATOM 367 CB MET A 30 2.393 -0.313 0.658 1.00 0.00 C ATOM 368 CG MET A 30 3.037 0.990 1.101 1.00 0.00 C ATOM 369 SD MET A 30 3.590 1.999 -0.287 1.00 0.00 S ATOM 370 CE MET A 30 5.203 1.287 -0.602 1.00 0.00 C ATOM 0 H MET A 30 -0.189 0.371 1.100 1.00 0.00 H new ATOM 0 HA MET A 30 1.637 0.373 -1.233 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.013 -0.838 1.535 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.155 -0.951 0.210 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.324 1.559 1.697 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.887 0.769 1.746 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.695 1.841 -1.401 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.808 1.342 0.303 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.089 0.245 -0.900 1.00 0.00 H new ATOM 380 N ASP A 31 0.632 -1.726 -2.053 1.00 0.00 N ATOM 381 CA ASP A 31 0.112 -2.986 -2.572 1.00 0.00 C ATOM 382 C ASP A 31 0.964 -4.161 -2.102 1.00 0.00 C ATOM 383 O ASP A 31 2.129 -3.989 -1.738 1.00 0.00 O ATOM 384 CB ASP A 31 0.067 -2.952 -4.100 1.00 0.00 C ATOM 385 CG ASP A 31 1.272 -2.255 -4.700 1.00 0.00 C ATOM 386 OD1 ASP A 31 2.310 -2.168 -4.011 1.00 0.00 O ATOM 387 OD2 ASP A 31 1.177 -1.797 -5.858 1.00 0.00 O ATOM 0 H ASP A 31 0.943 -1.071 -2.770 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.900 -3.118 -2.189 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.014 -3.972 -4.482 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.841 -2.443 -4.422 1.00 0.00 H new ATOM 392 N CYS A 32 0.377 -5.352 -2.111 1.00 0.00 N ATOM 393 CA CYS A 32 1.082 -6.555 -1.683 1.00 0.00 C ATOM 394 C CYS A 32 2.449 -6.651 -2.352 1.00 0.00 C ATOM 395 O CYS A 32 3.447 -6.965 -1.705 1.00 0.00 O ATOM 396 CB CYS A 32 0.253 -7.799 -2.008 1.00 0.00 C ATOM 397 SG CYS A 32 -0.970 -8.222 -0.745 1.00 0.00 S ATOM 0 H CYS A 32 -0.585 -5.511 -2.410 1.00 0.00 H new ATOM 0 HA CYS A 32 1.229 -6.496 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.260 -7.643 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.926 -8.645 -2.145 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.622 -9.286 -1.111 1.00 0.00 H new ATOM 403 N ALA A 33 2.486 -6.380 -3.653 1.00 0.00 N ATOM 404 CA ALA A 33 3.730 -6.435 -4.410 1.00 0.00 C ATOM 405 C ALA A 33 4.871 -5.780 -3.638 1.00 0.00 C ATOM 406 O ALA A 33 6.032 -6.163 -3.785 1.00 0.00 O ATOM 407 CB ALA A 33 3.554 -5.765 -5.765 1.00 0.00 C ATOM 0 H ALA A 33 1.668 -6.120 -4.204 1.00 0.00 H new ATOM 0 HA ALA A 33 3.986 -7.483 -4.566 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.491 -5.814 -6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.773 -6.279 -6.326 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.271 -4.722 -5.621 1.00 0.00 H new ATOM 413 N SER A 34 4.534 -4.791 -2.817 1.00 0.00 N ATOM 414 CA SER A 34 5.531 -4.080 -2.026 1.00 0.00 C ATOM 415 C SER A 34 6.124 -4.990 -0.954 1.00 0.00 C ATOM 416 O SER A 34 7.321 -4.935 -0.671 1.00 0.00 O ATOM 417 CB SER A 34 4.909 -2.844 -1.374 1.00 0.00 C ATOM 418 OG SER A 34 4.059 -2.163 -2.281 1.00 0.00 O ATOM 0 H SER A 34 3.577 -4.464 -2.682 1.00 0.00 H new ATOM 0 HA SER A 34 6.332 -3.765 -2.695 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.342 -3.141 -0.492 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.697 -2.172 -1.035 1.00 0.00 H new ATOM 0 HG SER A 34 3.206 -2.641 -2.352 1.00 0.00 H new ATOM 424 N CYS A 35 5.277 -5.826 -0.363 1.00 0.00 N ATOM 425 CA CYS A 35 5.716 -6.748 0.679 1.00 0.00 C ATOM 426 C CYS A 35 6.382 -7.978 0.071 1.00 0.00 C ATOM 427 O CYS A 35 7.361 -8.495 0.608 1.00 0.00 O ATOM 428 CB CYS A 35 4.530 -7.171 1.547 1.00 0.00 C ATOM 429 SG CYS A 35 3.525 -8.493 0.829 1.00 0.00 S ATOM 0 H CYS A 35 4.284 -5.884 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 35 6.447 -6.233 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.902 -7.498 2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.896 -6.303 1.725 1.00 0.00 H new ATOM 0 HG CYS A 35 3.270 -8.217 -0.416 1.00 0.00 H new ATOM 435 N ARG A 36 5.843 -8.442 -1.051 1.00 0.00 N ATOM 436 CA ARG A 36 6.383 -9.614 -1.731 1.00 0.00 C ATOM 437 C ARG A 36 7.865 -9.428 -2.039 1.00 0.00 C ATOM 438 O ARG A 36 8.689 -10.283 -1.717 1.00 0.00 O ATOM 439 CB ARG A 36 5.611 -9.880 -3.025 1.00 0.00 C ATOM 440 CG ARG A 36 4.323 -10.659 -2.816 1.00 0.00 C ATOM 441 CD ARG A 36 4.584 -12.154 -2.726 1.00 0.00 C ATOM 442 NE ARG A 36 3.396 -12.938 -3.052 1.00 0.00 N ATOM 443 CZ ARG A 36 3.260 -14.226 -2.756 1.00 0.00 C ATOM 444 NH1 ARG A 36 4.234 -14.871 -2.129 1.00 0.00 N ATOM 445 NH2 ARG A 36 2.149 -14.871 -3.086 1.00 0.00 N ATOM 0 H ARG A 36 5.033 -8.025 -1.509 1.00 0.00 H new ATOM 0 HA ARG A 36 6.272 -10.472 -1.067 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.377 -8.928 -3.501 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.251 -10.431 -3.714 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.835 -10.318 -1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.637 -10.457 -3.639 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.393 -12.422 -3.406 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.918 -12.404 -1.719 1.00 0.00 H new ATOM 0 HE ARG A 36 2.628 -12.471 -3.534 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.090 -14.378 -1.873 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.128 -15.860 -1.903 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.397 -14.378 -3.568 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.046 -15.860 -2.858 1.00 0.00 H new ATOM 459 N ALA A 37 8.198 -8.304 -2.667 1.00 0.00 N ATOM 460 CA ALA A 37 9.580 -8.005 -3.017 1.00 0.00 C ATOM 461 C ALA A 37 10.336 -7.427 -1.826 1.00 0.00 C ATOM 462 O ALA A 37 11.515 -7.721 -1.624 1.00 0.00 O ATOM 463 CB ALA A 37 9.630 -7.042 -4.194 1.00 0.00 C ATOM 0 H ALA A 37 7.528 -7.586 -2.943 1.00 0.00 H new ATOM 0 HA ALA A 37 10.066 -8.938 -3.304 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.669 -6.827 -4.445 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.135 -7.493 -5.054 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.122 -6.115 -3.928 1.00 0.00 H new ATOM 469 N ARG A 38 9.651 -6.602 -1.040 1.00 0.00 N ATOM 470 CA ARG A 38 10.259 -5.981 0.130 1.00 0.00 C ATOM 471 C ARG A 38 9.476 -6.322 1.395 1.00 0.00 C ATOM 472 O ARG A 38 8.623 -5.561 1.851 1.00 0.00 O ATOM 473 CB ARG A 38 10.325 -4.463 -0.048 1.00 0.00 C ATOM 474 CG ARG A 38 10.461 -4.025 -1.497 1.00 0.00 C ATOM 475 CD ARG A 38 10.402 -2.512 -1.629 1.00 0.00 C ATOM 476 NE ARG A 38 11.632 -1.874 -1.170 1.00 0.00 N ATOM 477 CZ ARG A 38 11.874 -1.572 0.101 1.00 0.00 C ATOM 478 NH1 ARG A 38 10.973 -1.850 1.034 1.00 0.00 N ATOM 479 NH2 ARG A 38 13.018 -0.992 0.441 1.00 0.00 N ATOM 0 H ARG A 38 8.675 -6.349 -1.193 1.00 0.00 H new ATOM 0 HA ARG A 38 11.271 -6.372 0.233 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.425 -4.017 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.170 -4.075 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.405 -4.390 -1.902 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.665 -4.474 -2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.223 -2.246 -2.671 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.559 -2.131 -1.053 1.00 0.00 H new ATOM 0 HE ARG A 38 12.345 -1.648 -1.863 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.093 -2.296 0.776 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.160 -1.618 2.009 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.713 -0.777 -0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 38 13.202 -0.761 1.417 1.00 0.00 H new ATOM 493 N PRO A 39 9.772 -7.495 1.976 1.00 0.00 N ATOM 494 CA PRO A 39 9.107 -7.963 3.196 1.00 0.00 C ATOM 495 C PRO A 39 9.500 -7.145 4.421 1.00 0.00 C ATOM 496 O PRO A 39 8.903 -7.282 5.489 1.00 0.00 O ATOM 497 CB PRO A 39 9.599 -9.406 3.336 1.00 0.00 C ATOM 498 CG PRO A 39 10.906 -9.432 2.621 1.00 0.00 C ATOM 499 CD PRO A 39 10.778 -8.453 1.487 1.00 0.00 C ATOM 0 HA PRO A 39 8.023 -7.872 3.130 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.715 -9.685 4.383 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.893 -10.110 2.895 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.721 -9.152 3.288 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.128 -10.432 2.250 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.727 -7.963 1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.454 -8.942 0.568 1.00 0.00 H new ATOM 507 N HIS A 40 10.508 -6.294 4.260 1.00 0.00 N ATOM 508 CA HIS A 40 10.980 -5.452 5.354 1.00 0.00 C ATOM 509 C HIS A 40 10.154 -4.173 5.451 1.00 0.00 C ATOM 510 O HIS A 40 10.667 -3.118 5.824 1.00 0.00 O ATOM 511 CB HIS A 40 12.457 -5.106 5.159 1.00 0.00 C ATOM 512 CG HIS A 40 13.352 -6.306 5.112 1.00 0.00 C ATOM 513 ND1 HIS A 40 13.772 -6.976 6.242 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.906 -6.957 4.063 1.00 0.00 C ATOM 515 CE1 HIS A 40 14.547 -7.986 5.890 1.00 0.00 C ATOM 516 NE2 HIS A 40 14.645 -7.997 4.573 1.00 0.00 N ATOM 0 H HIS A 40 11.014 -6.169 3.383 1.00 0.00 H new ATOM 0 HA HIS A 40 10.865 -6.009 6.284 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.570 -4.542 4.233 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.779 -4.454 5.971 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.789 -6.706 3.019 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.020 -8.684 6.565 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.182 -8.668 4.024 1.00 0.00 H new ATOM 524 N SER A 41 8.873 -4.275 5.112 1.00 0.00 N ATOM 525 CA SER A 41 7.977 -3.125 5.156 1.00 0.00 C ATOM 526 C SER A 41 7.290 -3.024 6.514 1.00 0.00 C ATOM 527 O SER A 41 6.908 -4.034 7.106 1.00 0.00 O ATOM 528 CB SER A 41 6.928 -3.226 4.047 1.00 0.00 C ATOM 529 OG SER A 41 6.382 -4.531 3.979 1.00 0.00 O ATOM 0 H SER A 41 8.432 -5.142 4.804 1.00 0.00 H new ATOM 0 HA SER A 41 8.573 -2.225 5.002 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.132 -2.504 4.229 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.380 -2.967 3.090 1.00 0.00 H new ATOM 0 HG SER A 41 6.902 -5.071 3.348 1.00 0.00 H new ATOM 535 N ASP A 42 7.135 -1.799 7.003 1.00 0.00 N ATOM 536 CA ASP A 42 6.493 -1.564 8.290 1.00 0.00 C ATOM 537 C ASP A 42 4.980 -1.447 8.130 1.00 0.00 C ATOM 538 O ASP A 42 4.220 -1.803 9.031 1.00 0.00 O ATOM 539 CB ASP A 42 7.048 -0.295 8.938 1.00 0.00 C ATOM 540 CG ASP A 42 8.331 -0.550 9.706 1.00 0.00 C ATOM 541 OD1 ASP A 42 8.356 -1.497 10.520 1.00 0.00 O ATOM 542 OD2 ASP A 42 9.309 0.195 9.491 1.00 0.00 O ATOM 0 H ASP A 42 7.446 -0.952 6.527 1.00 0.00 H new ATOM 0 HA ASP A 42 6.708 -2.416 8.935 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.232 0.453 8.166 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.300 0.121 9.613 1.00 0.00 H new ATOM 547 N PHE A 43 4.549 -0.946 6.977 1.00 0.00 N ATOM 548 CA PHE A 43 3.127 -0.780 6.699 1.00 0.00 C ATOM 549 C PHE A 43 2.431 -2.134 6.599 1.00 0.00 C ATOM 550 O PHE A 43 1.225 -2.242 6.820 1.00 0.00 O ATOM 551 CB PHE A 43 2.928 0.006 5.402 1.00 0.00 C ATOM 552 CG PHE A 43 3.901 -0.366 4.320 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.716 -1.515 3.568 1.00 0.00 C ATOM 554 CD2 PHE A 43 5.002 0.434 4.055 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.610 -1.860 2.572 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.898 0.094 3.060 1.00 0.00 C ATOM 557 CZ PHE A 43 5.703 -1.054 2.318 1.00 0.00 C ATOM 0 H PHE A 43 5.164 -0.648 6.220 1.00 0.00 H new ATOM 0 HA PHE A 43 2.683 -0.223 7.524 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.913 -0.158 5.039 1.00 0.00 H new ATOM 0 HB3 PHE A 43 3.022 1.071 5.614 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.863 -2.148 3.762 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.161 1.333 4.633 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.454 -2.758 1.993 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.751 0.726 2.862 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.403 -1.321 1.541 1.00 0.00 H new ATOM 567 N CYS A 44 3.200 -3.164 6.263 1.00 0.00 N ATOM 568 CA CYS A 44 2.659 -4.512 6.131 1.00 0.00 C ATOM 569 C CYS A 44 3.024 -5.365 7.341 1.00 0.00 C ATOM 570 O CYS A 44 2.323 -6.322 7.674 1.00 0.00 O ATOM 571 CB CYS A 44 3.178 -5.170 4.852 1.00 0.00 C ATOM 572 SG CYS A 44 2.216 -4.771 3.374 1.00 0.00 S ATOM 0 H CYS A 44 4.200 -3.091 6.077 1.00 0.00 H new ATOM 0 HA CYS A 44 1.573 -4.437 6.077 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.212 -4.864 4.693 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.183 -6.251 4.989 1.00 0.00 H new ATOM 0 HG CYS A 44 2.761 -3.763 2.760 1.00 0.00 H new ATOM 578 N LEU A 45 4.127 -5.015 7.994 1.00 0.00 N ATOM 579 CA LEU A 45 4.587 -5.750 9.167 1.00 0.00 C ATOM 580 C LEU A 45 3.745 -5.406 10.391 1.00 0.00 C ATOM 581 O LEU A 45 3.195 -6.289 11.048 1.00 0.00 O ATOM 582 CB LEU A 45 6.059 -5.439 9.443 1.00 0.00 C ATOM 583 CG LEU A 45 6.633 -6.003 10.743 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.786 -7.513 10.647 1.00 0.00 C ATOM 585 CD2 LEU A 45 7.968 -5.349 11.066 1.00 0.00 C ATOM 0 H LEU A 45 4.719 -4.227 7.731 1.00 0.00 H new ATOM 0 HA LEU A 45 4.479 -6.815 8.963 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.652 -5.821 8.612 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.185 -4.356 9.454 1.00 0.00 H new ATOM 0 HG LEU A 45 5.938 -5.779 11.552 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.196 -7.897 11.581 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.812 -7.967 10.464 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.460 -7.759 9.827 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.361 -5.763 11.995 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.672 -5.541 10.257 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.829 -4.274 11.179 1.00 0.00 H new ATOM 597 N GLY A 46 3.646 -4.114 10.691 1.00 0.00 N ATOM 598 CA GLY A 46 2.867 -3.675 11.834 1.00 0.00 C ATOM 599 C GLY A 46 1.382 -3.917 11.651 1.00 0.00 C ATOM 600 O GLY A 46 0.640 -4.030 12.627 1.00 0.00 O ATOM 0 H GLY A 46 4.092 -3.364 10.163 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.210 -4.199 12.726 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.041 -2.612 12.002 1.00 0.00 H new ATOM 604 N CYS A 47 0.947 -3.994 10.398 1.00 0.00 N ATOM 605 CA CYS A 47 -0.461 -4.221 10.090 1.00 0.00 C ATOM 606 C CYS A 47 -0.771 -5.714 10.033 1.00 0.00 C ATOM 607 O CYS A 47 -0.766 -6.318 8.961 1.00 0.00 O ATOM 608 CB CYS A 47 -0.826 -3.561 8.760 1.00 0.00 C ATOM 609 SG CYS A 47 -1.356 -1.839 8.912 1.00 0.00 S ATOM 0 H CYS A 47 1.548 -3.903 9.579 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.058 -3.774 10.885 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.036 -3.607 8.095 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.623 -4.135 8.288 1.00 0.00 H new ATOM 0 HG CYS A 47 -1.641 -1.367 7.735 1.00 0.00 H new