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 153:sc= 0.846 USER MOD Set 1.2: A 44 CYS SG : rot 81:sc= 0.599 USER MOD Single : A 20 SER OG : rot 30:sc= -0.396 USER MOD Single : A 23 SER OG : rot -170:sc= -0.812 USER MOD Single : A 28 LYS NZ :NH3+ -111:sc= -1.1 (180deg=-3.06!) USER MOD Single : A 29 CYS SG : rot 30:sc= 0.0713 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 116:sc= 1.66 USER MOD Single : A 35 CYS SG : rot -36:sc= 0.838 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 41 SER OG : rot -116:sc= 1.13 USER MOD Single : A 47 CYS SG : rot 119:sc= 0.0326 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.364 -4.510 -0.569 1.00 0.00 N ATOM 221 CA SER A 20 -2.522 -3.370 -0.226 1.00 0.00 C ATOM 222 C SER A 20 -2.546 -3.109 1.277 1.00 0.00 C ATOM 223 O SER A 20 -3.443 -3.570 1.983 1.00 0.00 O ATOM 224 CB SER A 20 -2.986 -2.122 -0.980 1.00 0.00 C ATOM 225 OG SER A 20 -2.832 -2.284 -2.379 1.00 0.00 O ATOM 0 HA SER A 20 -1.499 -3.604 -0.520 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.032 -1.921 -0.747 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.413 -1.257 -0.646 1.00 0.00 H new ATOM 0 HG SER A 20 -2.931 -3.231 -2.611 1.00 0.00 H new ATOM 231 N SER A 21 -1.554 -2.367 1.758 1.00 0.00 N ATOM 232 CA SER A 21 -1.458 -2.047 3.178 1.00 0.00 C ATOM 233 C SER A 21 -1.196 -0.559 3.383 1.00 0.00 C ATOM 234 O SER A 21 -0.329 0.025 2.732 1.00 0.00 O ATOM 235 CB SER A 21 -0.346 -2.868 3.833 1.00 0.00 C ATOM 236 OG SER A 21 -0.575 -4.257 3.674 1.00 0.00 O ATOM 0 H SER A 21 -0.805 -1.976 1.186 1.00 0.00 H new ATOM 0 HA SER A 21 -2.409 -2.298 3.647 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.615 -2.602 3.392 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.288 -2.625 4.894 1.00 0.00 H new ATOM 0 HG SER A 21 0.281 -4.734 3.691 1.00 0.00 H new ATOM 242 N TRP A 22 -1.950 0.049 4.291 1.00 0.00 N ATOM 243 CA TRP A 22 -1.800 1.470 4.583 1.00 0.00 C ATOM 244 C TRP A 22 -0.434 1.758 5.196 1.00 0.00 C ATOM 245 O TRP A 22 0.049 1.005 6.041 1.00 0.00 O ATOM 246 CB TRP A 22 -2.907 1.937 5.529 1.00 0.00 C ATOM 247 CG TRP A 22 -2.820 3.394 5.871 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.634 3.935 7.111 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.919 4.495 4.962 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.610 5.306 7.027 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.782 5.675 5.719 1.00 0.00 C ATOM 252 CE3 TRP A 22 -3.107 4.599 3.581 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.829 6.940 5.141 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -3.154 5.856 3.008 1.00 0.00 C ATOM 255 CH2 TRP A 22 -3.015 7.013 3.787 1.00 0.00 C ATOM 0 H TRP A 22 -2.672 -0.420 4.838 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.879 2.019 3.645 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.875 1.736 5.071 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.861 1.352 6.448 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.522 3.368 8.024 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.484 5.946 7.812 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.214 3.713 2.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.722 7.833 5.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.300 5.948 1.942 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.055 7.981 3.309 1.00 0.00 H new ATOM 266 N SER A 23 0.184 2.854 4.766 1.00 0.00 N ATOM 267 CA SER A 23 1.496 3.239 5.271 1.00 0.00 C ATOM 268 C SER A 23 1.464 4.654 5.843 1.00 0.00 C ATOM 269 O SER A 23 1.507 5.635 5.102 1.00 0.00 O ATOM 270 CB SER A 23 2.541 3.151 4.157 1.00 0.00 C ATOM 271 OG SER A 23 3.825 2.862 4.684 1.00 0.00 O ATOM 0 H SER A 23 -0.203 3.490 4.069 1.00 0.00 H new ATOM 0 HA SER A 23 1.768 2.548 6.069 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.254 2.377 3.445 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.573 4.093 3.609 1.00 0.00 H new ATOM 0 HG SER A 23 4.499 2.966 3.980 1.00 0.00 H new ATOM 277 N ALA A 24 1.390 4.749 7.166 1.00 0.00 N ATOM 278 CA ALA A 24 1.354 6.042 7.838 1.00 0.00 C ATOM 279 C ALA A 24 2.592 6.867 7.506 1.00 0.00 C ATOM 280 O ALA A 24 2.503 8.074 7.277 1.00 0.00 O ATOM 281 CB ALA A 24 1.233 5.851 9.343 1.00 0.00 C ATOM 0 H ALA A 24 1.354 3.946 7.794 1.00 0.00 H new ATOM 0 HA ALA A 24 0.480 6.586 7.480 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.207 6.825 9.832 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.316 5.307 9.568 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.090 5.284 9.708 1.00 0.00 H new ATOM 287 N ASP A 25 3.747 6.210 7.482 1.00 0.00 N ATOM 288 CA ASP A 25 5.004 6.884 7.178 1.00 0.00 C ATOM 289 C ASP A 25 4.915 7.624 5.846 1.00 0.00 C ATOM 290 O ASP A 25 5.385 8.755 5.720 1.00 0.00 O ATOM 291 CB ASP A 25 6.152 5.874 7.139 1.00 0.00 C ATOM 292 CG ASP A 25 6.500 5.340 8.514 1.00 0.00 C ATOM 293 OD1 ASP A 25 5.613 5.343 9.394 1.00 0.00 O ATOM 294 OD2 ASP A 25 7.659 4.919 8.710 1.00 0.00 O ATOM 0 H ASP A 25 3.839 5.212 7.669 1.00 0.00 H new ATOM 0 HA ASP A 25 5.198 7.612 7.966 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.879 5.043 6.488 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.032 6.346 6.702 1.00 0.00 H new ATOM 299 N LEU A 26 4.310 6.978 4.856 1.00 0.00 N ATOM 300 CA LEU A 26 4.161 7.574 3.533 1.00 0.00 C ATOM 301 C LEU A 26 2.737 8.077 3.320 1.00 0.00 C ATOM 302 O LEU A 26 2.359 8.452 2.210 1.00 0.00 O ATOM 303 CB LEU A 26 4.521 6.555 2.449 1.00 0.00 C ATOM 304 CG LEU A 26 5.979 6.098 2.416 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.092 4.718 1.788 1.00 0.00 C ATOM 306 CD2 LEU A 26 6.835 7.102 1.657 1.00 0.00 C ATOM 0 H LEU A 26 3.915 6.042 4.944 1.00 0.00 H new ATOM 0 HA LEU A 26 4.841 8.423 3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.889 5.677 2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.274 6.984 1.478 1.00 0.00 H new ATOM 0 HG LEU A 26 6.344 6.039 3.441 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.137 4.409 1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.511 4.004 2.372 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.709 4.750 0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.870 6.761 1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.469 7.192 0.634 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.780 8.073 2.149 1.00 0.00 H new ATOM 318 N ASP A 27 1.952 8.085 4.392 1.00 0.00 N ATOM 319 CA ASP A 27 0.570 8.546 4.324 1.00 0.00 C ATOM 320 C ASP A 27 -0.118 8.019 3.068 1.00 0.00 C ATOM 321 O ASP A 27 -0.932 8.710 2.456 1.00 0.00 O ATOM 322 CB ASP A 27 0.518 10.075 4.345 1.00 0.00 C ATOM 323 CG ASP A 27 -0.774 10.602 4.938 1.00 0.00 C ATOM 324 OD1 ASP A 27 -1.052 10.300 6.117 1.00 0.00 O ATOM 325 OD2 ASP A 27 -1.507 11.316 4.222 1.00 0.00 O ATOM 0 H ASP A 27 2.249 7.778 5.318 1.00 0.00 H new ATOM 0 HA ASP A 27 0.041 8.160 5.195 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.361 10.456 4.921 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.629 10.453 3.329 1.00 0.00 H new ATOM 330 N LYS A 28 0.216 6.790 2.689 1.00 0.00 N ATOM 331 CA LYS A 28 -0.369 6.168 1.507 1.00 0.00 C ATOM 332 C LYS A 28 -0.327 4.647 1.614 1.00 0.00 C ATOM 333 O LYS A 28 0.471 4.091 2.370 1.00 0.00 O ATOM 334 CB LYS A 28 0.373 6.622 0.247 1.00 0.00 C ATOM 335 CG LYS A 28 1.782 6.066 0.138 1.00 0.00 C ATOM 336 CD LYS A 28 2.282 6.093 -1.297 1.00 0.00 C ATOM 337 CE LYS A 28 1.620 5.014 -2.139 1.00 0.00 C ATOM 338 NZ LYS A 28 0.365 5.500 -2.777 1.00 0.00 N ATOM 0 H LYS A 28 0.889 6.205 3.184 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.411 6.481 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.198 6.317 -0.630 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.419 7.711 0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.454 6.648 0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.800 5.042 0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.082 7.071 -1.735 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.363 5.953 -1.309 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.313 4.679 -2.910 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.398 4.150 -1.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.452 5.022 -2.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.279 6.527 -2.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.390 5.291 -3.795 1.00 0.00 H new ATOM 352 N CYS A 29 -1.188 3.981 0.853 1.00 0.00 N ATOM 353 CA CYS A 29 -1.248 2.524 0.863 1.00 0.00 C ATOM 354 C CYS A 29 -0.316 1.934 -0.191 1.00 0.00 C ATOM 355 O CYS A 29 -0.194 2.467 -1.294 1.00 0.00 O ATOM 356 CB CYS A 29 -2.681 2.050 0.617 1.00 0.00 C ATOM 357 SG CYS A 29 -3.413 2.678 -0.912 1.00 0.00 S ATOM 0 H CYS A 29 -1.854 4.426 0.222 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.922 2.178 1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.693 0.960 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.303 2.356 1.458 1.00 0.00 H new ATOM 0 HG CYS A 29 -2.477 2.873 -1.793 1.00 0.00 H new ATOM 363 N MET A 30 0.340 0.832 0.156 1.00 0.00 N ATOM 364 CA MET A 30 1.261 0.170 -0.760 1.00 0.00 C ATOM 365 C MET A 30 0.652 -1.117 -1.308 1.00 0.00 C ATOM 366 O MET A 30 -0.100 -1.803 -0.615 1.00 0.00 O ATOM 367 CB MET A 30 2.583 -0.137 -0.055 1.00 0.00 C ATOM 368 CG MET A 30 3.245 1.087 0.556 1.00 0.00 C ATOM 369 SD MET A 30 3.529 2.397 -0.650 1.00 0.00 S ATOM 370 CE MET A 30 5.265 2.148 -1.018 1.00 0.00 C ATOM 0 H MET A 30 0.251 0.378 1.065 1.00 0.00 H new ATOM 0 HA MET A 30 1.451 0.845 -1.595 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.405 -0.873 0.729 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.269 -0.592 -0.769 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.619 1.470 1.362 1.00 0.00 H new ATOM 0 HG3 MET A 30 4.196 0.796 1.002 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.591 2.885 -1.752 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.850 2.261 -0.105 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.411 1.146 -1.421 1.00 0.00 H new ATOM 380 N ASP A 31 0.981 -1.438 -2.554 1.00 0.00 N ATOM 381 CA ASP A 31 0.467 -2.643 -3.195 1.00 0.00 C ATOM 382 C ASP A 31 1.161 -3.887 -2.648 1.00 0.00 C ATOM 383 O ASP A 31 2.303 -3.822 -2.190 1.00 0.00 O ATOM 384 CB ASP A 31 0.658 -2.562 -4.710 1.00 0.00 C ATOM 385 CG ASP A 31 0.021 -3.730 -5.437 1.00 0.00 C ATOM 386 OD1 ASP A 31 -1.203 -3.683 -5.676 1.00 0.00 O ATOM 387 OD2 ASP A 31 0.747 -4.692 -5.766 1.00 0.00 O ATOM 0 H ASP A 31 1.602 -0.880 -3.141 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.598 -2.716 -2.975 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.228 -1.630 -5.078 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.724 -2.533 -4.938 1.00 0.00 H new ATOM 392 N CYS A 32 0.464 -5.016 -2.698 1.00 0.00 N ATOM 393 CA CYS A 32 1.012 -6.275 -2.205 1.00 0.00 C ATOM 394 C CYS A 32 2.441 -6.476 -2.699 1.00 0.00 C ATOM 395 O CYS A 32 3.323 -6.865 -1.934 1.00 0.00 O ATOM 396 CB CYS A 32 0.136 -7.446 -2.653 1.00 0.00 C ATOM 397 SG CYS A 32 -1.202 -7.848 -1.504 1.00 0.00 S ATOM 0 H CYS A 32 -0.481 -5.086 -3.075 1.00 0.00 H new ATOM 0 HA CYS A 32 1.025 -6.236 -1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.294 -7.213 -3.627 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.765 -8.327 -2.785 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.888 -8.849 -1.970 1.00 0.00 H new ATOM 403 N ALA A 33 2.661 -6.210 -3.982 1.00 0.00 N ATOM 404 CA ALA A 33 3.983 -6.360 -4.577 1.00 0.00 C ATOM 405 C ALA A 33 5.059 -5.745 -3.689 1.00 0.00 C ATOM 406 O ALA A 33 6.183 -6.243 -3.623 1.00 0.00 O ATOM 407 CB ALA A 33 4.014 -5.729 -5.962 1.00 0.00 C ATOM 0 H ALA A 33 1.941 -5.890 -4.629 1.00 0.00 H new ATOM 0 HA ALA A 33 4.192 -7.426 -4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.007 -5.849 -6.394 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.279 -6.218 -6.601 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.778 -4.668 -5.884 1.00 0.00 H new ATOM 413 N SER A 34 4.708 -4.658 -3.009 1.00 0.00 N ATOM 414 CA SER A 34 5.645 -3.972 -2.128 1.00 0.00 C ATOM 415 C SER A 34 6.139 -4.905 -1.027 1.00 0.00 C ATOM 416 O SER A 34 7.305 -4.854 -0.632 1.00 0.00 O ATOM 417 CB SER A 34 4.985 -2.738 -1.508 1.00 0.00 C ATOM 418 OG SER A 34 4.147 -3.099 -0.424 1.00 0.00 O ATOM 0 H SER A 34 3.781 -4.234 -3.052 1.00 0.00 H new ATOM 0 HA SER A 34 6.501 -3.657 -2.724 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.753 -2.045 -1.163 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.401 -2.215 -2.265 1.00 0.00 H new ATOM 0 HG SER A 34 4.498 -2.710 0.404 1.00 0.00 H new ATOM 424 N CYS A 35 5.246 -5.757 -0.537 1.00 0.00 N ATOM 425 CA CYS A 35 5.589 -6.702 0.519 1.00 0.00 C ATOM 426 C CYS A 35 6.097 -8.014 -0.070 1.00 0.00 C ATOM 427 O CYS A 35 6.938 -8.688 0.525 1.00 0.00 O ATOM 428 CB CYS A 35 4.375 -6.966 1.411 1.00 0.00 C ATOM 429 SG CYS A 35 3.102 -7.992 0.640 1.00 0.00 S ATOM 0 H CYS A 35 4.278 -5.813 -0.854 1.00 0.00 H new ATOM 0 HA CYS A 35 6.384 -6.263 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.710 -7.450 2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.933 -6.011 1.697 1.00 0.00 H new ATOM 0 HG CYS A 35 3.029 -7.714 -0.628 1.00 0.00 H new ATOM 435 N ARG A 36 5.580 -8.371 -1.241 1.00 0.00 N ATOM 436 CA ARG A 36 5.979 -9.603 -1.909 1.00 0.00 C ATOM 437 C ARG A 36 7.499 -9.732 -1.949 1.00 0.00 C ATOM 438 O ARG A 36 8.056 -10.758 -1.558 1.00 0.00 O ATOM 439 CB ARG A 36 5.415 -9.644 -3.330 1.00 0.00 C ATOM 440 CG ARG A 36 5.151 -11.051 -3.841 1.00 0.00 C ATOM 441 CD ARG A 36 4.845 -11.055 -5.330 1.00 0.00 C ATOM 442 NE ARG A 36 3.433 -10.799 -5.600 1.00 0.00 N ATOM 443 CZ ARG A 36 2.873 -10.953 -6.794 1.00 0.00 C ATOM 444 NH1 ARG A 36 3.602 -11.361 -7.824 1.00 0.00 N ATOM 445 NH2 ARG A 36 1.581 -10.700 -6.961 1.00 0.00 N ATOM 0 H ARG A 36 4.883 -7.824 -1.747 1.00 0.00 H new ATOM 0 HA ARG A 36 5.575 -10.441 -1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.485 -9.076 -3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.113 -9.147 -4.003 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.020 -11.679 -3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.314 -11.486 -3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.452 -10.298 -5.827 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.126 -12.018 -5.755 1.00 0.00 H new ATOM 0 HE ARG A 36 2.844 -10.484 -4.829 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.595 -11.557 -7.700 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.169 -11.479 -8.740 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.016 -10.387 -6.171 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.153 -10.819 -7.879 1.00 0.00 H new ATOM 459 N ALA A 37 8.164 -8.685 -2.426 1.00 0.00 N ATOM 460 CA ALA A 37 9.619 -8.680 -2.517 1.00 0.00 C ATOM 461 C ALA A 37 10.248 -8.175 -1.223 1.00 0.00 C ATOM 462 O ALA A 37 11.241 -8.726 -0.748 1.00 0.00 O ATOM 463 CB ALA A 37 10.072 -7.829 -3.693 1.00 0.00 C ATOM 0 H ALA A 37 7.718 -7.829 -2.756 1.00 0.00 H new ATOM 0 HA ALA A 37 9.951 -9.706 -2.676 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.161 -7.835 -3.748 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.660 -8.235 -4.616 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.721 -6.806 -3.558 1.00 0.00 H new ATOM 469 N ARG A 38 9.663 -7.124 -0.657 1.00 0.00 N ATOM 470 CA ARG A 38 10.168 -6.544 0.581 1.00 0.00 C ATOM 471 C ARG A 38 9.220 -6.831 1.742 1.00 0.00 C ATOM 472 O ARG A 38 8.371 -6.014 2.099 1.00 0.00 O ATOM 473 CB ARG A 38 10.354 -5.034 0.423 1.00 0.00 C ATOM 474 CG ARG A 38 10.690 -4.607 -0.997 1.00 0.00 C ATOM 475 CD ARG A 38 11.270 -3.202 -1.034 1.00 0.00 C ATOM 476 NE ARG A 38 10.234 -2.179 -0.914 1.00 0.00 N ATOM 477 CZ ARG A 38 10.492 -0.889 -0.731 1.00 0.00 C ATOM 478 NH1 ARG A 38 11.746 -0.466 -0.648 1.00 0.00 N ATOM 479 NH2 ARG A 38 9.495 -0.019 -0.631 1.00 0.00 N ATOM 0 H ARG A 38 8.839 -6.657 -1.036 1.00 0.00 H new ATOM 0 HA ARG A 38 11.133 -7.001 0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.441 -4.529 0.739 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.149 -4.703 1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.404 -5.308 -1.429 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.791 -4.647 -1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.990 -3.086 -0.224 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.814 -3.059 -1.967 1.00 0.00 H new ATOM 0 HE ARG A 38 9.259 -2.472 -0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.515 -1.132 -0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.942 0.525 -0.507 1.00 0.00 H new ATOM 0 HH21 ARG A 38 8.529 -0.341 -0.695 1.00 0.00 H new ATOM 0 HH22 ARG A 38 9.695 0.971 -0.490 1.00 0.00 H new ATOM 493 N PRO A 39 9.367 -8.020 2.346 1.00 0.00 N ATOM 494 CA PRO A 39 8.533 -8.442 3.475 1.00 0.00 C ATOM 495 C PRO A 39 8.832 -7.651 4.744 1.00 0.00 C ATOM 496 O PRO A 39 8.061 -7.683 5.704 1.00 0.00 O ATOM 497 CB PRO A 39 8.909 -9.914 3.663 1.00 0.00 C ATOM 498 CG PRO A 39 10.288 -10.027 3.108 1.00 0.00 C ATOM 499 CD PRO A 39 10.359 -9.042 1.973 1.00 0.00 C ATOM 0 HA PRO A 39 7.473 -8.279 3.281 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.881 -10.198 4.715 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.216 -10.570 3.137 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.035 -9.800 3.869 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.486 -11.040 2.759 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.357 -8.616 1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.115 -9.510 1.019 1.00 0.00 H new ATOM 507 N HIS A 40 9.955 -6.939 4.742 1.00 0.00 N ATOM 508 CA HIS A 40 10.354 -6.138 5.894 1.00 0.00 C ATOM 509 C HIS A 40 9.755 -4.737 5.815 1.00 0.00 C ATOM 510 O HIS A 40 10.423 -3.748 6.116 1.00 0.00 O ATOM 511 CB HIS A 40 11.878 -6.050 5.977 1.00 0.00 C ATOM 512 CG HIS A 40 12.527 -7.321 6.430 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.253 -7.917 7.643 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.443 -8.113 5.823 1.00 0.00 C ATOM 515 CE1 HIS A 40 12.972 -9.018 7.763 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.703 -9.160 6.672 1.00 0.00 N ATOM 0 H HIS A 40 10.604 -6.901 3.956 1.00 0.00 H new ATOM 0 HA HIS A 40 9.976 -6.625 6.793 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.272 -5.780 4.997 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.151 -5.248 6.663 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.886 -7.951 4.852 1.00 0.00 H new ATOM 0 HE1 HIS A 40 12.964 -9.689 8.610 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.355 -9.923 6.490 1.00 0.00 H new ATOM 524 N SER A 41 8.493 -4.660 5.406 1.00 0.00 N ATOM 525 CA SER A 41 7.805 -3.380 5.282 1.00 0.00 C ATOM 526 C SER A 41 7.123 -3.001 6.593 1.00 0.00 C ATOM 527 O SER A 41 6.565 -3.854 7.285 1.00 0.00 O ATOM 528 CB SER A 41 6.773 -3.438 4.155 1.00 0.00 C ATOM 529 OG SER A 41 7.405 -3.474 2.887 1.00 0.00 O ATOM 0 H SER A 41 7.926 -5.469 5.155 1.00 0.00 H new ATOM 0 HA SER A 41 8.548 -2.618 5.045 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.145 -4.321 4.277 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.117 -2.570 4.213 1.00 0.00 H new ATOM 0 HG SER A 41 7.174 -2.665 2.384 1.00 0.00 H new ATOM 535 N ASP A 42 7.171 -1.717 6.928 1.00 0.00 N ATOM 536 CA ASP A 42 6.557 -1.223 8.155 1.00 0.00 C ATOM 537 C ASP A 42 5.036 -1.223 8.040 1.00 0.00 C ATOM 538 O ASP A 42 4.330 -1.526 9.002 1.00 0.00 O ATOM 539 CB ASP A 42 7.056 0.188 8.469 1.00 0.00 C ATOM 540 CG ASP A 42 6.963 0.521 9.945 1.00 0.00 C ATOM 541 OD1 ASP A 42 6.135 -0.102 10.642 1.00 0.00 O ATOM 542 OD2 ASP A 42 7.718 1.404 10.402 1.00 0.00 O ATOM 0 H ASP A 42 7.629 -0.999 6.367 1.00 0.00 H new ATOM 0 HA ASP A 42 6.842 -1.890 8.968 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.091 0.285 8.142 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.473 0.911 7.899 1.00 0.00 H new ATOM 547 N PHE A 43 4.537 -0.881 6.856 1.00 0.00 N ATOM 548 CA PHE A 43 3.099 -0.840 6.615 1.00 0.00 C ATOM 549 C PHE A 43 2.496 -2.239 6.687 1.00 0.00 C ATOM 550 O PHE A 43 1.296 -2.398 6.918 1.00 0.00 O ATOM 551 CB PHE A 43 2.807 -0.215 5.249 1.00 0.00 C ATOM 552 CG PHE A 43 3.685 -0.742 4.150 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.454 -1.993 3.600 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.741 0.014 3.666 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.260 -2.480 2.588 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.549 -0.468 2.654 1.00 0.00 C ATOM 557 CZ PHE A 43 5.309 -1.717 2.115 1.00 0.00 C ATOM 0 H PHE A 43 5.107 -0.628 6.049 1.00 0.00 H new ATOM 0 HA PHE A 43 2.643 -0.227 7.392 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.764 -0.398 4.990 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.933 0.865 5.318 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.635 -2.594 3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 43 4.934 0.991 4.084 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.069 -3.456 2.168 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.368 0.132 2.285 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.941 -2.096 1.325 1.00 0.00 H new ATOM 567 N CYS A 44 3.334 -3.249 6.487 1.00 0.00 N ATOM 568 CA CYS A 44 2.884 -4.636 6.527 1.00 0.00 C ATOM 569 C CYS A 44 3.274 -5.296 7.846 1.00 0.00 C ATOM 570 O CYS A 44 2.593 -6.205 8.323 1.00 0.00 O ATOM 571 CB CYS A 44 3.476 -5.421 5.356 1.00 0.00 C ATOM 572 SG CYS A 44 2.542 -5.265 3.816 1.00 0.00 S ATOM 0 H CYS A 44 4.329 -3.134 6.295 1.00 0.00 H new ATOM 0 HA CYS A 44 1.797 -4.642 6.446 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.498 -5.082 5.185 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.531 -6.475 5.630 1.00 0.00 H new ATOM 0 HG CYS A 44 2.862 -4.152 3.225 1.00 0.00 H new ATOM 578 N LEU A 45 4.374 -4.834 8.430 1.00 0.00 N ATOM 579 CA LEU A 45 4.856 -5.381 9.694 1.00 0.00 C ATOM 580 C LEU A 45 4.057 -4.824 10.868 1.00 0.00 C ATOM 581 O LEU A 45 3.549 -5.576 11.699 1.00 0.00 O ATOM 582 CB LEU A 45 6.341 -5.063 9.876 1.00 0.00 C ATOM 583 CG LEU A 45 7.030 -5.732 11.066 1.00 0.00 C ATOM 584 CD1 LEU A 45 7.357 -7.182 10.747 1.00 0.00 C ATOM 585 CD2 LEU A 45 8.290 -4.970 11.450 1.00 0.00 C ATOM 0 H LEU A 45 4.949 -4.082 8.049 1.00 0.00 H new ATOM 0 HA LEU A 45 4.723 -6.463 9.668 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.868 -5.353 8.967 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.451 -3.983 9.978 1.00 0.00 H new ATOM 0 HG LEU A 45 6.346 -5.714 11.915 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.847 -7.642 11.605 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.437 -7.722 10.522 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.022 -7.224 9.884 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.767 -5.460 12.299 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.978 -4.956 10.605 1.00 0.00 H new ATOM 0 HD23 LEU A 45 8.028 -3.947 11.722 1.00 0.00 H new ATOM 597 N GLY A 46 3.948 -3.500 10.929 1.00 0.00 N ATOM 598 CA GLY A 46 3.208 -2.865 12.003 1.00 0.00 C ATOM 599 C GLY A 46 1.720 -3.141 11.924 1.00 0.00 C ATOM 600 O GLY A 46 1.015 -3.079 12.933 1.00 0.00 O ATOM 0 H GLY A 46 4.359 -2.856 10.253 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.589 -3.218 12.961 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.377 -1.789 11.970 1.00 0.00 H new ATOM 604 N CYS A 47 1.239 -3.445 10.723 1.00 0.00 N ATOM 605 CA CYS A 47 -0.176 -3.729 10.516 1.00 0.00 C ATOM 606 C CYS A 47 -0.515 -5.152 10.950 1.00 0.00 C ATOM 607 O CYS A 47 -1.320 -5.359 11.857 1.00 0.00 O ATOM 608 CB CYS A 47 -0.548 -3.530 9.046 1.00 0.00 C ATOM 609 SG CYS A 47 -1.077 -1.850 8.639 1.00 0.00 S ATOM 0 H CYS A 47 1.808 -3.501 9.879 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.753 -3.035 11.127 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.311 -3.789 8.427 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.348 -4.224 8.788 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.266 -1.341 7.760 1.00 0.00 H new