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 32 CYS SG : rot -62:sc= 0.00562 USER MOD Set 1.2: A 35 CYS SG : rot -39:sc= -0.15 USER MOD Set 2.1: A 21 SER OG : rot -104:sc= 1.11 USER MOD Set 2.2: A 47 CYS SG : rot 124:sc= 0.0665 USER MOD Single : A 20 SER OG : rot 24:sc= -0.0922 USER MOD Single : A 23 SER OG : rot 180:sc= -0.523 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0.743 (180deg=0.743) USER MOD Single : A 29 CYS SG : rot 34:sc= 0.112 USER MOD Single : A 30 MET CE :methyl -158:sc= -0.0431 (180deg=-0.716) USER MOD Single : A 34 SER OG : rot -69:sc= 1.22 USER MOD Single : A 40 HIS : no HD1:sc= -0.021 X(o=-0.021,f=-0.12) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0393 USER MOD Single : A 44 CYS SG : rot 86:sc= -0.113 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.517 -4.457 0.033 1.00 0.00 N ATOM 221 CA SER A 20 -2.648 -3.323 0.327 1.00 0.00 C ATOM 222 C SER A 20 -2.791 -2.893 1.784 1.00 0.00 C ATOM 223 O SER A 20 -3.818 -3.138 2.418 1.00 0.00 O ATOM 224 CB SER A 20 -2.977 -2.149 -0.597 1.00 0.00 C ATOM 225 OG SER A 20 -2.950 -2.547 -1.957 1.00 0.00 O ATOM 0 HA SER A 20 -1.617 -3.633 0.157 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.962 -1.753 -0.350 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.260 -1.344 -0.436 1.00 0.00 H new ATOM 0 HG SER A 20 -3.098 -3.514 -2.018 1.00 0.00 H new ATOM 231 N SER A 21 -1.753 -2.251 2.310 1.00 0.00 N ATOM 232 CA SER A 21 -1.759 -1.790 3.693 1.00 0.00 C ATOM 233 C SER A 21 -1.394 -0.310 3.774 1.00 0.00 C ATOM 234 O SER A 21 -0.556 0.176 3.016 1.00 0.00 O ATOM 235 CB SER A 21 -0.781 -2.614 4.532 1.00 0.00 C ATOM 236 OG SER A 21 -1.211 -2.697 5.880 1.00 0.00 O ATOM 0 H SER A 21 -0.896 -2.038 1.799 1.00 0.00 H new ATOM 0 HA SER A 21 -2.766 -1.921 4.089 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.692 -3.616 4.113 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.210 -2.162 4.490 1.00 0.00 H new ATOM 0 HG SER A 21 -0.665 -2.101 6.435 1.00 0.00 H new ATOM 242 N TRP A 22 -2.031 0.399 4.699 1.00 0.00 N ATOM 243 CA TRP A 22 -1.774 1.823 4.880 1.00 0.00 C ATOM 244 C TRP A 22 -0.366 2.059 5.414 1.00 0.00 C ATOM 245 O TRP A 22 0.087 1.365 6.324 1.00 0.00 O ATOM 246 CB TRP A 22 -2.803 2.431 5.835 1.00 0.00 C ATOM 247 CG TRP A 22 -2.611 3.900 6.059 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.348 4.521 7.247 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.670 4.933 5.069 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.239 5.877 7.054 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.432 6.155 5.727 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.899 4.943 3.690 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.418 7.373 5.053 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.885 6.153 3.022 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.645 7.354 3.703 1.00 0.00 C ATOM 0 H TRP A 22 -2.728 0.012 5.335 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.860 2.308 3.908 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.803 2.259 5.437 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.748 1.915 6.793 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.241 4.020 8.198 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.046 6.565 7.781 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.083 4.022 3.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.235 8.300 5.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.062 6.173 1.957 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.639 8.283 3.152 1.00 0.00 H new ATOM 266 N SER A 23 0.323 3.042 4.842 1.00 0.00 N ATOM 267 CA SER A 23 1.682 3.366 5.258 1.00 0.00 C ATOM 268 C SER A 23 1.772 4.811 5.740 1.00 0.00 C ATOM 269 O SER A 23 1.853 5.741 4.938 1.00 0.00 O ATOM 270 CB SER A 23 2.660 3.140 4.104 1.00 0.00 C ATOM 271 OG SER A 23 3.974 2.919 4.585 1.00 0.00 O ATOM 0 H SER A 23 -0.038 3.628 4.089 1.00 0.00 H new ATOM 0 HA SER A 23 1.949 2.707 6.084 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.337 2.283 3.512 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.653 4.006 3.442 1.00 0.00 H new ATOM 0 HG SER A 23 4.580 2.776 3.828 1.00 0.00 H new ATOM 277 N ALA A 24 1.758 4.991 7.057 1.00 0.00 N ATOM 278 CA ALA A 24 1.841 6.322 7.647 1.00 0.00 C ATOM 279 C ALA A 24 3.111 7.040 7.205 1.00 0.00 C ATOM 280 O ALA A 24 3.092 8.239 6.923 1.00 0.00 O ATOM 281 CB ALA A 24 1.783 6.230 9.164 1.00 0.00 C ATOM 0 H ALA A 24 1.690 4.232 7.735 1.00 0.00 H new ATOM 0 HA ALA A 24 0.988 6.903 7.297 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.846 7.231 9.592 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.844 5.765 9.465 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.617 5.628 9.524 1.00 0.00 H new ATOM 287 N ASP A 25 4.214 6.301 7.149 1.00 0.00 N ATOM 288 CA ASP A 25 5.494 6.868 6.741 1.00 0.00 C ATOM 289 C ASP A 25 5.393 7.497 5.355 1.00 0.00 C ATOM 290 O ASP A 25 5.936 8.576 5.110 1.00 0.00 O ATOM 291 CB ASP A 25 6.579 5.790 6.748 1.00 0.00 C ATOM 292 CG ASP A 25 7.954 6.355 7.046 1.00 0.00 C ATOM 293 OD1 ASP A 25 8.033 7.398 7.728 1.00 0.00 O ATOM 294 OD2 ASP A 25 8.952 5.753 6.597 1.00 0.00 O ATOM 0 H ASP A 25 4.247 5.308 7.381 1.00 0.00 H new ATOM 0 HA ASP A 25 5.762 7.647 7.455 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.331 5.034 7.493 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.597 5.290 5.780 1.00 0.00 H new ATOM 299 N LEU A 26 4.697 6.816 4.451 1.00 0.00 N ATOM 300 CA LEU A 26 4.526 7.307 3.088 1.00 0.00 C ATOM 301 C LEU A 26 3.135 7.903 2.895 1.00 0.00 C ATOM 302 O LEU A 26 2.732 8.213 1.774 1.00 0.00 O ATOM 303 CB LEU A 26 4.752 6.175 2.085 1.00 0.00 C ATOM 304 CG LEU A 26 6.048 5.381 2.250 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.071 4.193 1.300 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.256 6.276 2.017 1.00 0.00 C ATOM 0 H LEU A 26 4.242 5.922 4.637 1.00 0.00 H new ATOM 0 HA LEU A 26 5.264 8.090 2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.914 5.482 2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.734 6.598 1.080 1.00 0.00 H new ATOM 0 HG LEU A 26 6.093 5.004 3.272 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.001 3.640 1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.226 3.539 1.515 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.003 4.548 0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.169 5.694 2.139 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.217 6.684 1.007 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.248 7.093 2.738 1.00 0.00 H new ATOM 318 N ASP A 27 2.408 8.064 3.995 1.00 0.00 N ATOM 319 CA ASP A 27 1.064 8.627 3.947 1.00 0.00 C ATOM 320 C ASP A 27 0.274 8.049 2.777 1.00 0.00 C ATOM 321 O ASP A 27 -0.543 8.737 2.165 1.00 0.00 O ATOM 322 CB ASP A 27 1.129 10.150 3.832 1.00 0.00 C ATOM 323 CG ASP A 27 -0.233 10.801 3.976 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.759 10.831 5.108 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.773 11.279 2.956 1.00 0.00 O ATOM 0 H ASP A 27 2.727 7.813 4.931 1.00 0.00 H new ATOM 0 HA ASP A 27 0.553 8.362 4.873 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.798 10.541 4.599 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.557 10.420 2.867 1.00 0.00 H new ATOM 330 N LYS A 28 0.524 6.781 2.469 1.00 0.00 N ATOM 331 CA LYS A 28 -0.162 6.109 1.372 1.00 0.00 C ATOM 332 C LYS A 28 -0.205 4.601 1.599 1.00 0.00 C ATOM 333 O LYS A 28 0.607 4.053 2.346 1.00 0.00 O ATOM 334 CB LYS A 28 0.532 6.417 0.044 1.00 0.00 C ATOM 335 CG LYS A 28 1.990 5.993 0.008 1.00 0.00 C ATOM 336 CD LYS A 28 2.781 6.799 -1.009 1.00 0.00 C ATOM 337 CE LYS A 28 2.710 6.174 -2.393 1.00 0.00 C ATOM 338 NZ LYS A 28 3.589 4.976 -2.506 1.00 0.00 N ATOM 0 H LYS A 28 1.198 6.197 2.965 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.186 6.482 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.004 5.915 -0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.469 7.488 -0.150 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.431 6.120 0.997 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.055 4.933 -0.236 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.394 7.817 -1.048 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.822 6.866 -0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.680 5.891 -2.611 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.003 6.911 -3.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.513 4.579 -3.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.575 5.250 -2.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.293 4.262 -1.810 1.00 0.00 H new ATOM 352 N CYS A 29 -1.153 3.936 0.949 1.00 0.00 N ATOM 353 CA CYS A 29 -1.300 2.491 1.079 1.00 0.00 C ATOM 354 C CYS A 29 -0.443 1.763 0.049 1.00 0.00 C ATOM 355 O CYS A 29 -0.517 2.047 -1.146 1.00 0.00 O ATOM 356 CB CYS A 29 -2.767 2.090 0.916 1.00 0.00 C ATOM 357 SG CYS A 29 -3.522 2.661 -0.625 1.00 0.00 S ATOM 0 H CYS A 29 -1.832 4.374 0.326 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.961 2.204 2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.843 1.004 0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.337 2.487 1.756 1.00 0.00 H new ATOM 0 HG CYS A 29 -2.632 2.656 -1.572 1.00 0.00 H new ATOM 363 N MET A 30 0.369 0.823 0.521 1.00 0.00 N ATOM 364 CA MET A 30 1.241 0.054 -0.360 1.00 0.00 C ATOM 365 C MET A 30 0.608 -1.288 -0.714 1.00 0.00 C ATOM 366 O MET A 30 -0.082 -1.895 0.105 1.00 0.00 O ATOM 367 CB MET A 30 2.602 -0.169 0.302 1.00 0.00 C ATOM 368 CG MET A 30 3.283 1.117 0.739 1.00 0.00 C ATOM 369 SD MET A 30 3.570 2.252 -0.632 1.00 0.00 S ATOM 370 CE MET A 30 5.270 1.865 -1.042 1.00 0.00 C ATOM 0 H MET A 30 0.442 0.575 1.508 1.00 0.00 H new ATOM 0 HA MET A 30 1.382 0.623 -1.279 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.473 -0.815 1.170 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.253 -0.697 -0.394 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.669 1.611 1.492 1.00 0.00 H new ATOM 0 HG3 MET A 30 4.235 0.877 1.212 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.717 2.706 -1.573 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.831 1.675 -0.127 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.299 0.979 -1.676 1.00 0.00 H new ATOM 380 N ASP A 31 0.848 -1.746 -1.938 1.00 0.00 N ATOM 381 CA ASP A 31 0.303 -3.017 -2.400 1.00 0.00 C ATOM 382 C ASP A 31 1.263 -4.163 -2.097 1.00 0.00 C ATOM 383 O ASP A 31 2.479 -3.971 -2.054 1.00 0.00 O ATOM 384 CB ASP A 31 0.016 -2.958 -3.901 1.00 0.00 C ATOM 385 CG ASP A 31 -0.583 -4.247 -4.427 1.00 0.00 C ATOM 386 OD1 ASP A 31 -1.809 -4.434 -4.282 1.00 0.00 O ATOM 387 OD2 ASP A 31 0.174 -5.070 -4.983 1.00 0.00 O ATOM 0 H ASP A 31 1.417 -1.256 -2.628 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.630 -3.199 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.667 -2.134 -4.105 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.941 -2.746 -4.437 1.00 0.00 H new ATOM 392 N CYS A 32 0.710 -5.352 -1.888 1.00 0.00 N ATOM 393 CA CYS A 32 1.517 -6.529 -1.587 1.00 0.00 C ATOM 394 C CYS A 32 2.686 -6.649 -2.559 1.00 0.00 C ATOM 395 O CYS A 32 3.771 -7.096 -2.189 1.00 0.00 O ATOM 396 CB CYS A 32 0.657 -7.792 -1.646 1.00 0.00 C ATOM 397 SG CYS A 32 -0.137 -8.219 -0.079 1.00 0.00 S ATOM 0 H CYS A 32 -0.294 -5.527 -1.921 1.00 0.00 H new ATOM 0 HA CYS A 32 1.916 -6.417 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.113 -7.659 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.280 -8.628 -1.965 1.00 0.00 H new ATOM 0 HG CYS A 32 0.773 -8.456 0.818 1.00 0.00 H new ATOM 403 N ALA A 33 2.457 -6.247 -3.805 1.00 0.00 N ATOM 404 CA ALA A 33 3.491 -6.310 -4.831 1.00 0.00 C ATOM 405 C ALA A 33 4.825 -5.799 -4.297 1.00 0.00 C ATOM 406 O ALA A 33 5.884 -6.128 -4.831 1.00 0.00 O ATOM 407 CB ALA A 33 3.069 -5.510 -6.055 1.00 0.00 C ATOM 0 H ALA A 33 1.564 -5.874 -4.128 1.00 0.00 H new ATOM 0 HA ALA A 33 3.620 -7.353 -5.119 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.850 -5.566 -6.813 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.143 -5.921 -6.457 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.911 -4.469 -5.773 1.00 0.00 H new ATOM 413 N SER A 34 4.765 -4.993 -3.242 1.00 0.00 N ATOM 414 CA SER A 34 5.969 -4.434 -2.639 1.00 0.00 C ATOM 415 C SER A 34 6.456 -5.307 -1.486 1.00 0.00 C ATOM 416 O SER A 34 7.660 -5.457 -1.272 1.00 0.00 O ATOM 417 CB SER A 34 5.702 -3.013 -2.139 1.00 0.00 C ATOM 418 OG SER A 34 4.804 -3.019 -1.042 1.00 0.00 O ATOM 0 H SER A 34 3.896 -4.713 -2.787 1.00 0.00 H new ATOM 0 HA SER A 34 6.746 -4.404 -3.402 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.641 -2.546 -1.842 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.289 -2.411 -2.948 1.00 0.00 H new ATOM 0 HG SER A 34 3.911 -3.278 -1.352 1.00 0.00 H new ATOM 424 N CYS A 35 5.513 -5.880 -0.748 1.00 0.00 N ATOM 425 CA CYS A 35 5.844 -6.739 0.384 1.00 0.00 C ATOM 426 C CYS A 35 6.456 -8.053 -0.091 1.00 0.00 C ATOM 427 O CYS A 35 7.338 -8.610 0.563 1.00 0.00 O ATOM 428 CB CYS A 35 4.595 -7.017 1.222 1.00 0.00 C ATOM 429 SG CYS A 35 3.516 -8.296 0.537 1.00 0.00 S ATOM 0 H CYS A 35 4.513 -5.766 -0.912 1.00 0.00 H new ATOM 0 HA CYS A 35 6.578 -6.220 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.902 -7.315 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.026 -6.093 1.324 1.00 0.00 H new ATOM 0 HG CYS A 35 3.470 -8.178 -0.757 1.00 0.00 H new ATOM 435 N ARG A 36 5.981 -8.543 -1.231 1.00 0.00 N ATOM 436 CA ARG A 36 6.479 -9.793 -1.792 1.00 0.00 C ATOM 437 C ARG A 36 7.985 -9.721 -2.026 1.00 0.00 C ATOM 438 O ARG A 36 8.726 -10.629 -1.648 1.00 0.00 O ATOM 439 CB ARG A 36 5.762 -10.109 -3.106 1.00 0.00 C ATOM 440 CG ARG A 36 5.978 -9.060 -4.185 1.00 0.00 C ATOM 441 CD ARG A 36 5.216 -9.403 -5.456 1.00 0.00 C ATOM 442 NE ARG A 36 5.262 -8.317 -6.431 1.00 0.00 N ATOM 443 CZ ARG A 36 5.057 -8.489 -7.732 1.00 0.00 C ATOM 444 NH1 ARG A 36 4.794 -9.697 -8.211 1.00 0.00 N ATOM 445 NH2 ARG A 36 5.115 -7.452 -8.557 1.00 0.00 N ATOM 0 H ARG A 36 5.252 -8.093 -1.784 1.00 0.00 H new ATOM 0 HA ARG A 36 6.277 -10.590 -1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.107 -11.075 -3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.694 -10.205 -2.913 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.655 -8.086 -3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.042 -8.979 -4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.637 -10.306 -5.899 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.178 -9.624 -5.208 1.00 0.00 H new ATOM 0 HE ARG A 36 5.462 -7.375 -6.095 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.749 -10.497 -7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.637 -9.826 -9.211 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.317 -6.521 -8.193 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.957 -7.586 -9.556 1.00 0.00 H new ATOM 459 N ALA A 37 8.430 -8.637 -2.653 1.00 0.00 N ATOM 460 CA ALA A 37 9.847 -8.447 -2.936 1.00 0.00 C ATOM 461 C ALA A 37 10.553 -7.764 -1.770 1.00 0.00 C ATOM 462 O ALA A 37 11.773 -7.856 -1.630 1.00 0.00 O ATOM 463 CB ALA A 37 10.026 -7.636 -4.211 1.00 0.00 C ATOM 0 H ALA A 37 7.830 -7.877 -2.974 1.00 0.00 H new ATOM 0 HA ALA A 37 10.299 -9.429 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.089 -7.502 -4.410 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.564 -8.163 -5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.553 -6.661 -4.092 1.00 0.00 H new ATOM 469 N ARG A 38 9.779 -7.078 -0.935 1.00 0.00 N ATOM 470 CA ARG A 38 10.332 -6.378 0.218 1.00 0.00 C ATOM 471 C ARG A 38 9.508 -6.659 1.471 1.00 0.00 C ATOM 472 O ARG A 38 8.625 -5.889 1.850 1.00 0.00 O ATOM 473 CB ARG A 38 10.378 -4.872 -0.047 1.00 0.00 C ATOM 474 CG ARG A 38 10.561 -4.517 -1.513 1.00 0.00 C ATOM 475 CD ARG A 38 10.782 -3.024 -1.702 1.00 0.00 C ATOM 476 NE ARG A 38 9.627 -2.241 -1.271 1.00 0.00 N ATOM 477 CZ ARG A 38 9.580 -0.914 -1.318 1.00 0.00 C ATOM 478 NH1 ARG A 38 10.618 -0.226 -1.775 1.00 0.00 N ATOM 479 NH2 ARG A 38 8.494 -0.273 -0.908 1.00 0.00 N ATOM 0 H ARG A 38 8.768 -6.992 -1.036 1.00 0.00 H new ATOM 0 HA ARG A 38 11.346 -6.743 0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.455 -4.420 0.315 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.194 -4.435 0.528 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.411 -5.066 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.682 -4.830 -2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.661 -2.713 -1.138 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.988 -2.818 -2.752 1.00 0.00 H new ATOM 0 HE ARG A 38 8.812 -2.740 -0.914 1.00 0.00 H new ATOM 0 HH11 ARG A 38 11.455 -0.716 -2.091 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.579 0.793 -1.810 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.694 -0.799 -0.556 1.00 0.00 H new ATOM 0 HH22 ARG A 38 8.459 0.746 -0.944 1.00 0.00 H new ATOM 493 N PRO A 39 9.800 -7.790 2.131 1.00 0.00 N ATOM 494 CA PRO A 39 9.098 -8.199 3.350 1.00 0.00 C ATOM 495 C PRO A 39 9.431 -7.304 4.539 1.00 0.00 C ATOM 496 O PRO A 39 8.850 -7.444 5.616 1.00 0.00 O ATOM 497 CB PRO A 39 9.608 -9.622 3.593 1.00 0.00 C ATOM 498 CG PRO A 39 10.942 -9.664 2.930 1.00 0.00 C ATOM 499 CD PRO A 39 10.840 -8.755 1.737 1.00 0.00 C ATOM 0 HA PRO A 39 8.016 -8.132 3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.688 -9.837 4.658 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.931 -10.363 3.168 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.726 -9.330 3.609 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.195 -10.680 2.626 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.788 -8.260 1.527 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.560 -9.303 0.837 1.00 0.00 H new ATOM 507 N HIS A 40 10.368 -6.383 4.337 1.00 0.00 N ATOM 508 CA HIS A 40 10.777 -5.464 5.393 1.00 0.00 C ATOM 509 C HIS A 40 9.902 -4.214 5.394 1.00 0.00 C ATOM 510 O HIS A 40 10.366 -3.119 5.711 1.00 0.00 O ATOM 511 CB HIS A 40 12.244 -5.073 5.217 1.00 0.00 C ATOM 512 CG HIS A 40 13.202 -6.180 5.535 1.00 0.00 C ATOM 513 ND1 HIS A 40 13.116 -6.942 6.681 1.00 0.00 N ATOM 514 CD2 HIS A 40 14.268 -6.653 4.849 1.00 0.00 C ATOM 515 CE1 HIS A 40 14.090 -7.835 6.687 1.00 0.00 C ATOM 516 NE2 HIS A 40 14.803 -7.681 5.586 1.00 0.00 N ATOM 0 H HIS A 40 10.858 -6.253 3.452 1.00 0.00 H new ATOM 0 HA HIS A 40 10.656 -5.972 6.350 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.404 -4.749 4.189 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.463 -4.219 5.858 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.631 -6.290 3.899 1.00 0.00 H new ATOM 0 HE1 HIS A 40 14.272 -8.566 7.461 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.619 -8.235 5.325 1.00 0.00 H new ATOM 524 N SER A 41 8.633 -4.386 5.036 1.00 0.00 N ATOM 525 CA SER A 41 7.694 -3.271 4.991 1.00 0.00 C ATOM 526 C SER A 41 7.066 -3.035 6.361 1.00 0.00 C ATOM 527 O SER A 41 6.708 -3.981 7.064 1.00 0.00 O ATOM 528 CB SER A 41 6.601 -3.539 3.955 1.00 0.00 C ATOM 529 OG SER A 41 6.121 -4.868 4.053 1.00 0.00 O ATOM 0 H SER A 41 8.232 -5.286 4.773 1.00 0.00 H new ATOM 0 HA SER A 41 8.244 -2.375 4.704 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.778 -2.840 4.101 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.994 -3.364 2.953 1.00 0.00 H new ATOM 0 HG SER A 41 5.422 -5.014 3.382 1.00 0.00 H new ATOM 535 N ASP A 42 6.934 -1.767 6.734 1.00 0.00 N ATOM 536 CA ASP A 42 6.348 -1.404 8.019 1.00 0.00 C ATOM 537 C ASP A 42 4.836 -1.236 7.899 1.00 0.00 C ATOM 538 O ASP A 42 4.104 -1.390 8.877 1.00 0.00 O ATOM 539 CB ASP A 42 6.977 -0.113 8.545 1.00 0.00 C ATOM 540 CG ASP A 42 6.268 1.126 8.036 1.00 0.00 C ATOM 541 OD1 ASP A 42 6.288 1.359 6.809 1.00 0.00 O ATOM 542 OD2 ASP A 42 5.693 1.862 8.864 1.00 0.00 O ATOM 0 H ASP A 42 7.225 -0.973 6.164 1.00 0.00 H new ATOM 0 HA ASP A 42 6.551 -2.211 8.723 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.954 -0.119 9.635 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.025 -0.076 8.248 1.00 0.00 H new ATOM 547 N PHE A 43 4.376 -0.916 6.694 1.00 0.00 N ATOM 548 CA PHE A 43 2.952 -0.724 6.446 1.00 0.00 C ATOM 549 C PHE A 43 2.201 -2.050 6.533 1.00 0.00 C ATOM 550 O PHE A 43 0.995 -2.077 6.783 1.00 0.00 O ATOM 551 CB PHE A 43 2.733 -0.090 5.071 1.00 0.00 C ATOM 552 CG PHE A 43 3.621 -0.657 4.001 1.00 0.00 C ATOM 553 CD1 PHE A 43 4.885 -0.133 3.782 1.00 0.00 C ATOM 554 CD2 PHE A 43 3.193 -1.715 3.215 1.00 0.00 C ATOM 555 CE1 PHE A 43 5.704 -0.653 2.797 1.00 0.00 C ATOM 556 CE2 PHE A 43 4.008 -2.239 2.229 1.00 0.00 C ATOM 557 CZ PHE A 43 5.265 -1.708 2.021 1.00 0.00 C ATOM 0 H PHE A 43 4.969 -0.784 5.874 1.00 0.00 H new ATOM 0 HA PHE A 43 2.562 -0.055 7.213 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.692 -0.227 4.778 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.905 0.984 5.143 1.00 0.00 H new ATOM 0 HD1 PHE A 43 5.234 0.690 4.387 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.211 -2.135 3.375 1.00 0.00 H new ATOM 0 HE1 PHE A 43 6.686 -0.235 2.634 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.662 -3.063 1.622 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.904 -2.117 1.253 1.00 0.00 H new ATOM 567 N CYS A 44 2.922 -3.146 6.324 1.00 0.00 N ATOM 568 CA CYS A 44 2.325 -4.475 6.377 1.00 0.00 C ATOM 569 C CYS A 44 2.716 -5.196 7.663 1.00 0.00 C ATOM 570 O CYS A 44 2.007 -6.091 8.126 1.00 0.00 O ATOM 571 CB CYS A 44 2.758 -5.300 5.164 1.00 0.00 C ATOM 572 SG CYS A 44 1.691 -5.103 3.718 1.00 0.00 S ATOM 0 H CYS A 44 3.921 -3.140 6.116 1.00 0.00 H new ATOM 0 HA CYS A 44 1.241 -4.360 6.361 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.776 -5.020 4.892 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.781 -6.353 5.444 1.00 0.00 H new ATOM 0 HG CYS A 44 2.075 -4.066 3.034 1.00 0.00 H new ATOM 578 N LEU A 45 3.847 -4.801 8.236 1.00 0.00 N ATOM 579 CA LEU A 45 4.334 -5.411 9.469 1.00 0.00 C ATOM 580 C LEU A 45 3.649 -4.798 10.686 1.00 0.00 C ATOM 581 O LEU A 45 3.100 -5.511 11.526 1.00 0.00 O ATOM 582 CB LEU A 45 5.850 -5.239 9.582 1.00 0.00 C ATOM 583 CG LEU A 45 6.521 -5.959 10.752 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.742 -7.426 10.420 1.00 0.00 C ATOM 585 CD2 LEU A 45 7.839 -5.286 11.107 1.00 0.00 C ATOM 0 H LEU A 45 4.444 -4.061 7.867 1.00 0.00 H new ATOM 0 HA LEU A 45 4.097 -6.474 9.438 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.305 -5.590 8.656 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.070 -4.174 9.662 1.00 0.00 H new ATOM 0 HG LEU A 45 5.861 -5.899 11.617 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.221 -7.922 11.264 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.783 -7.901 10.216 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.382 -7.508 9.541 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.303 -5.812 11.942 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.506 -5.314 10.245 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.654 -4.249 11.389 1.00 0.00 H new ATOM 597 N GLY A 46 3.682 -3.472 10.774 1.00 0.00 N ATOM 598 CA GLY A 46 3.059 -2.786 11.890 1.00 0.00 C ATOM 599 C GLY A 46 1.549 -2.913 11.879 1.00 0.00 C ATOM 600 O GLY A 46 0.902 -2.800 12.921 1.00 0.00 O ATOM 0 H GLY A 46 4.130 -2.860 10.091 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.448 -3.191 12.824 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.332 -1.731 11.862 1.00 0.00 H new ATOM 604 N CYS A 47 0.985 -3.147 10.699 1.00 0.00 N ATOM 605 CA CYS A 47 -0.459 -3.287 10.556 1.00 0.00 C ATOM 606 C CYS A 47 -0.906 -4.703 10.907 1.00 0.00 C ATOM 607 O CYS A 47 -1.905 -4.896 11.598 1.00 0.00 O ATOM 608 CB CYS A 47 -0.887 -2.943 9.129 1.00 0.00 C ATOM 609 SG CYS A 47 -1.287 -1.198 8.878 1.00 0.00 S ATOM 0 H CYS A 47 1.506 -3.244 9.828 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.936 -2.593 11.248 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.087 -3.223 8.444 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.757 -3.545 8.867 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.556 -0.719 7.915 1.00 0.00 H new