USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 137 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 23 CYS SG : rot 39:sc= 0.575 USER MOD Set 1.2: A 32 CYS SG : rot 119:sc= -1.29 USER MOD Set 1.3: A 38 CYS SG : rot 152:sc= -0.973 USER MOD Set 1.4: A 40 GLN : amide:sc= -0.559 X(o=-6.1,f=-6.3) USER MOD Set 1.5: A 42 HIS :FLIP no HD1:sc= -3.87 F(o=-7!,f=-6.1) USER MOD Single : A 25 ASN : amide:sc= -2.34 K(o=-2.3,f=-4.8!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 270 N ILE A 22 7.872 2.641 -7.916 1.00 0.00 N ATOM 271 CA ILE A 22 7.463 1.300 -8.314 1.00 0.00 C ATOM 272 C ILE A 22 6.810 0.557 -7.154 1.00 0.00 C ATOM 273 O ILE A 22 7.206 0.716 -5.999 1.00 0.00 O ATOM 274 CB ILE A 22 8.658 0.476 -8.829 1.00 0.00 C ATOM 275 CG1 ILE A 22 9.068 0.950 -10.225 1.00 0.00 C ATOM 276 CG2 ILE A 22 8.311 -1.005 -8.847 1.00 0.00 C ATOM 277 CD1 ILE A 22 9.788 2.280 -10.225 1.00 0.00 C ATOM 0 HA ILE A 22 6.739 1.418 -9.120 1.00 0.00 H new ATOM 0 HB ILE A 22 9.501 0.623 -8.154 1.00 0.00 H new ATOM 0 HG12 ILE A 22 9.712 0.198 -10.681 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.178 1.028 -10.849 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.165 -1.574 -9.213 1.00 0.00 H new ATOM 0 HG22 ILE A 22 8.062 -1.333 -7.838 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.456 -1.171 -9.503 1.00 0.00 H new ATOM 0 HD11 ILE A 22 10.048 2.553 -11.248 1.00 0.00 H new ATOM 0 HD12 ILE A 22 9.139 3.045 -9.799 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.697 2.202 -9.628 1.00 0.00 H new ATOM 289 N CYS A 23 5.807 -0.256 -7.468 1.00 0.00 N ATOM 290 CA CYS A 23 5.099 -1.026 -6.453 1.00 0.00 C ATOM 291 C CYS A 23 6.022 -2.058 -5.811 1.00 0.00 C ATOM 292 O CYS A 23 7.177 -2.206 -6.209 1.00 0.00 O ATOM 293 CB CYS A 23 3.884 -1.725 -7.068 1.00 0.00 C ATOM 294 SG CYS A 23 2.538 -2.052 -5.885 1.00 0.00 S ATOM 0 H CYS A 23 5.466 -0.399 -8.419 1.00 0.00 H new ATOM 0 HA CYS A 23 4.760 -0.336 -5.680 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.498 -1.111 -7.881 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.205 -2.670 -7.507 1.00 0.00 H new ATOM 0 HG CYS A 23 2.426 -1.048 -5.066 1.00 0.00 H new ATOM 299 N ASP A 24 5.503 -2.769 -4.816 1.00 0.00 N ATOM 300 CA ASP A 24 6.279 -3.789 -4.119 1.00 0.00 C ATOM 301 C ASP A 24 5.811 -5.188 -4.507 1.00 0.00 C ATOM 302 O ASP A 24 6.587 -6.142 -4.482 1.00 0.00 O ATOM 303 CB ASP A 24 6.165 -3.600 -2.606 1.00 0.00 C ATOM 304 CG ASP A 24 6.865 -2.345 -2.124 1.00 0.00 C ATOM 305 OD1 ASP A 24 6.583 -1.260 -2.676 1.00 0.00 O ATOM 306 OD2 ASP A 24 7.694 -2.446 -1.196 1.00 0.00 O ATOM 0 H ASP A 24 4.549 -2.658 -4.474 1.00 0.00 H new ATOM 0 HA ASP A 24 7.323 -3.681 -4.413 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.112 -3.555 -2.327 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.592 -4.467 -2.102 1.00 0.00 H new ATOM 311 N ASN A 25 4.535 -5.302 -4.864 1.00 0.00 N ATOM 312 CA ASN A 25 3.963 -6.585 -5.256 1.00 0.00 C ATOM 313 C ASN A 25 4.259 -6.888 -6.721 1.00 0.00 C ATOM 314 O ASN A 25 5.047 -7.781 -7.035 1.00 0.00 O ATOM 315 CB ASN A 25 2.452 -6.586 -5.018 1.00 0.00 C ATOM 316 CG ASN A 25 1.916 -7.971 -4.709 1.00 0.00 C ATOM 317 OD1 ASN A 25 2.475 -8.977 -5.147 1.00 0.00 O ATOM 318 ND2 ASN A 25 0.828 -8.029 -3.951 1.00 0.00 N ATOM 0 H ASN A 25 3.878 -4.522 -4.890 1.00 0.00 H new ATOM 0 HA ASN A 25 4.421 -7.362 -4.644 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.217 -5.916 -4.191 1.00 0.00 H new ATOM 0 HB3 ASN A 25 1.948 -6.193 -5.901 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.422 -8.933 -3.710 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.398 -7.169 -3.610 1.00 0.00 H new ATOM 325 N PHE A 26 3.623 -6.138 -7.615 1.00 0.00 N ATOM 326 CA PHE A 26 3.817 -6.327 -9.048 1.00 0.00 C ATOM 327 C PHE A 26 5.296 -6.241 -9.412 1.00 0.00 C ATOM 328 O PHE A 26 5.743 -6.846 -10.387 1.00 0.00 O ATOM 329 CB PHE A 26 3.025 -5.279 -9.834 1.00 0.00 C ATOM 330 CG PHE A 26 2.579 -5.755 -11.186 1.00 0.00 C ATOM 331 CD1 PHE A 26 3.492 -5.913 -12.216 1.00 0.00 C ATOM 332 CD2 PHE A 26 1.246 -6.045 -11.428 1.00 0.00 C ATOM 333 CE1 PHE A 26 3.083 -6.350 -13.462 1.00 0.00 C ATOM 334 CE2 PHE A 26 0.831 -6.484 -12.671 1.00 0.00 C ATOM 335 CZ PHE A 26 1.752 -6.637 -13.689 1.00 0.00 C ATOM 0 H PHE A 26 2.969 -5.394 -7.372 1.00 0.00 H new ATOM 0 HA PHE A 26 3.453 -7.320 -9.311 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.150 -4.986 -9.254 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.640 -4.387 -9.956 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.535 -5.692 -12.043 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.522 -5.927 -10.635 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.804 -6.467 -14.257 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.211 -6.707 -12.846 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.431 -6.981 -14.661 1.00 0.00 H new ATOM 345 N SER A 27 6.051 -5.484 -8.622 1.00 0.00 N ATOM 346 CA SER A 27 7.479 -5.315 -8.863 1.00 0.00 C ATOM 347 C SER A 27 8.162 -6.666 -9.055 1.00 0.00 C ATOM 348 O SER A 27 8.689 -6.960 -10.127 1.00 0.00 O ATOM 349 CB SER A 27 8.129 -4.564 -7.699 1.00 0.00 C ATOM 350 OG SER A 27 9.525 -4.802 -7.654 1.00 0.00 O ATOM 0 H SER A 27 5.698 -4.978 -7.810 1.00 0.00 H new ATOM 0 HA SER A 27 7.601 -4.732 -9.776 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.942 -3.495 -7.802 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.673 -4.878 -6.760 1.00 0.00 H new ATOM 0 HG SER A 27 9.917 -4.310 -6.903 1.00 0.00 H new ATOM 356 N ALA A 28 8.146 -7.484 -8.008 1.00 0.00 N ATOM 357 CA ALA A 28 8.761 -8.805 -8.061 1.00 0.00 C ATOM 358 C ALA A 28 7.721 -9.883 -8.345 1.00 0.00 C ATOM 359 O ALA A 28 7.796 -10.581 -9.357 1.00 0.00 O ATOM 360 CB ALA A 28 9.489 -9.101 -6.758 1.00 0.00 C ATOM 0 H ALA A 28 7.714 -7.255 -7.113 1.00 0.00 H new ATOM 0 HA ALA A 28 9.484 -8.810 -8.877 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.943 -10.090 -6.812 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.266 -8.353 -6.597 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.780 -9.072 -5.930 1.00 0.00 H new ATOM 366 N TYR A 29 6.752 -10.016 -7.446 1.00 0.00 N ATOM 367 CA TYR A 29 5.699 -11.012 -7.599 1.00 0.00 C ATOM 368 C TYR A 29 5.078 -10.939 -8.991 1.00 0.00 C ATOM 369 O TYR A 29 4.947 -11.951 -9.679 1.00 0.00 O ATOM 370 CB TYR A 29 4.618 -10.810 -6.535 1.00 0.00 C ATOM 371 CG TYR A 29 5.156 -10.793 -5.122 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.711 -9.640 -4.583 1.00 0.00 C ATOM 373 CD2 TYR A 29 5.106 -11.931 -4.326 1.00 0.00 C ATOM 374 CE1 TYR A 29 6.204 -9.620 -3.292 1.00 0.00 C ATOM 375 CE2 TYR A 29 5.596 -11.920 -3.034 1.00 0.00 C ATOM 376 CZ TYR A 29 6.144 -10.763 -2.522 1.00 0.00 C ATOM 377 OH TYR A 29 6.632 -10.747 -1.236 1.00 0.00 O ATOM 0 H TYR A 29 6.674 -9.446 -6.604 1.00 0.00 H new ATOM 0 HA TYR A 29 6.146 -11.998 -7.471 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.100 -9.871 -6.729 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.879 -11.606 -6.624 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.758 -8.743 -5.183 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.677 -12.839 -4.724 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.634 -8.715 -2.888 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.550 -12.813 -2.428 1.00 0.00 H new ATOM 0 HH TYR A 29 6.513 -11.631 -0.830 1.00 0.00 H new ATOM 387 N GLY A 30 4.697 -9.733 -9.400 1.00 0.00 N ATOM 388 CA GLY A 30 4.094 -9.548 -10.707 1.00 0.00 C ATOM 389 C GLY A 30 2.634 -9.151 -10.622 1.00 0.00 C ATOM 390 O GLY A 30 2.115 -8.478 -11.512 1.00 0.00 O ATOM 0 H GLY A 30 4.795 -8.880 -8.849 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.644 -8.781 -11.252 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.183 -10.472 -11.279 1.00 0.00 H new ATOM 394 N TRP A 31 1.971 -9.569 -9.550 1.00 0.00 N ATOM 395 CA TRP A 31 0.560 -9.253 -9.354 1.00 0.00 C ATOM 396 C TRP A 31 0.386 -8.186 -8.278 1.00 0.00 C ATOM 397 O TRP A 31 1.250 -8.010 -7.419 1.00 0.00 O ATOM 398 CB TRP A 31 -0.217 -10.513 -8.970 1.00 0.00 C ATOM 399 CG TRP A 31 -0.296 -10.735 -7.490 1.00 0.00 C ATOM 400 CD1 TRP A 31 0.642 -11.335 -6.699 1.00 0.00 C ATOM 401 CD2 TRP A 31 -1.373 -10.360 -6.623 1.00 0.00 C ATOM 402 NE1 TRP A 31 0.214 -11.356 -5.394 1.00 0.00 N ATOM 403 CE2 TRP A 31 -1.019 -10.764 -5.321 1.00 0.00 C ATOM 404 CE3 TRP A 31 -2.600 -9.722 -6.821 1.00 0.00 C ATOM 405 CZ2 TRP A 31 -1.850 -10.549 -4.224 1.00 0.00 C ATOM 406 CZ3 TRP A 31 -3.424 -9.511 -5.732 1.00 0.00 C ATOM 407 CH2 TRP A 31 -3.046 -9.923 -4.447 1.00 0.00 C ATOM 0 H TRP A 31 2.386 -10.127 -8.804 1.00 0.00 H new ATOM 0 HA TRP A 31 0.166 -8.864 -10.293 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.227 -10.446 -9.374 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.255 -11.378 -9.435 1.00 0.00 H new ATOM 0 HD1 TRP A 31 1.583 -11.734 -7.048 1.00 0.00 H new ATOM 0 HE1 TRP A 31 0.731 -11.749 -4.607 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.899 -9.400 -7.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.561 -10.865 -3.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.376 -9.020 -5.874 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.712 -9.743 -3.616 1.00 0.00 H new ATOM 418 N CYS A 32 -0.736 -7.477 -8.331 1.00 0.00 N ATOM 419 CA CYS A 32 -1.024 -6.427 -7.362 1.00 0.00 C ATOM 420 C CYS A 32 -2.512 -6.392 -7.023 1.00 0.00 C ATOM 421 O CYS A 32 -3.375 -6.466 -7.898 1.00 0.00 O ATOM 422 CB CYS A 32 -0.582 -5.067 -7.905 1.00 0.00 C ATOM 423 SG CYS A 32 -0.818 -3.687 -6.739 1.00 0.00 S ATOM 0 H CYS A 32 -1.461 -7.611 -9.036 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.467 -6.646 -6.451 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.472 -5.122 -8.177 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.137 -4.855 -8.819 1.00 0.00 H new ATOM 0 HG CYS A 32 0.333 -3.150 -6.463 1.00 0.00 H new ATOM 428 N PRO A 33 -2.820 -6.276 -5.723 1.00 0.00 N ATOM 429 CA PRO A 33 -4.202 -6.227 -5.238 1.00 0.00 C ATOM 430 C PRO A 33 -4.906 -4.930 -5.622 1.00 0.00 C ATOM 431 O PRO A 33 -6.086 -4.741 -5.325 1.00 0.00 O ATOM 432 CB PRO A 33 -4.049 -6.324 -3.718 1.00 0.00 C ATOM 433 CG PRO A 33 -2.684 -5.796 -3.441 1.00 0.00 C ATOM 434 CD PRO A 33 -1.842 -6.182 -4.626 1.00 0.00 C ATOM 0 HA PRO A 33 -4.813 -7.020 -5.669 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.812 -5.738 -3.205 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.153 -7.353 -3.374 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.703 -4.714 -3.312 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -2.281 -6.220 -2.521 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.075 -5.436 -4.834 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.329 -7.130 -4.463 1.00 0.00 H new ATOM 442 N LEU A 34 -4.175 -4.039 -6.282 1.00 0.00 N ATOM 443 CA LEU A 34 -4.730 -2.758 -6.707 1.00 0.00 C ATOM 444 C LEU A 34 -4.866 -2.701 -8.225 1.00 0.00 C ATOM 445 O LEU A 34 -5.566 -1.844 -8.764 1.00 0.00 O ATOM 446 CB LEU A 34 -3.845 -1.610 -6.219 1.00 0.00 C ATOM 447 CG LEU A 34 -4.004 -1.218 -4.750 1.00 0.00 C ATOM 448 CD1 LEU A 34 -3.092 -0.050 -4.407 1.00 0.00 C ATOM 449 CD2 LEU A 34 -5.454 -0.873 -4.443 1.00 0.00 C ATOM 0 H LEU A 34 -3.197 -4.179 -6.535 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.722 -2.655 -6.268 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.804 -1.882 -6.391 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.051 -0.733 -6.833 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.716 -2.070 -4.134 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.219 0.215 -3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.055 -0.333 -4.587 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.348 0.807 -5.031 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.548 -0.596 -3.393 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.769 -0.037 -5.068 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.085 -1.738 -4.648 1.00 0.00 H new ATOM 461 N GLY A 35 -4.193 -3.620 -8.910 1.00 0.00 N ATOM 462 CA GLY A 35 -4.254 -3.658 -10.360 1.00 0.00 C ATOM 463 C GLY A 35 -3.711 -2.393 -10.996 1.00 0.00 C ATOM 464 O GLY A 35 -2.723 -1.818 -10.540 1.00 0.00 O ATOM 0 H GLY A 35 -3.606 -4.339 -8.487 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.687 -4.516 -10.722 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.288 -3.804 -10.674 1.00 0.00 H new ATOM 468 N PRO A 36 -4.365 -1.943 -12.077 1.00 0.00 N ATOM 469 CA PRO A 36 -3.959 -0.734 -12.800 1.00 0.00 C ATOM 470 C PRO A 36 -4.213 0.536 -11.996 1.00 0.00 C ATOM 471 O PRO A 36 -3.463 1.506 -12.099 1.00 0.00 O ATOM 472 CB PRO A 36 -4.838 -0.759 -14.053 1.00 0.00 C ATOM 473 CG PRO A 36 -6.038 -1.549 -13.659 1.00 0.00 C ATOM 474 CD PRO A 36 -5.551 -2.578 -12.676 1.00 0.00 C ATOM 0 HA PRO A 36 -2.890 -0.726 -13.012 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -5.112 0.249 -14.364 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -4.318 -1.221 -14.892 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -6.797 -0.908 -13.210 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -6.495 -2.024 -14.527 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.307 -2.806 -11.925 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.298 -3.517 -13.169 1.00 0.00 H new ATOM 482 N GLN A 37 -5.274 0.522 -11.196 1.00 0.00 N ATOM 483 CA GLN A 37 -5.626 1.674 -10.374 1.00 0.00 C ATOM 484 C GLN A 37 -4.513 1.996 -9.383 1.00 0.00 C ATOM 485 O GLN A 37 -4.392 3.129 -8.916 1.00 0.00 O ATOM 486 CB GLN A 37 -6.934 1.412 -9.625 1.00 0.00 C ATOM 487 CG GLN A 37 -8.176 1.760 -10.428 1.00 0.00 C ATOM 488 CD GLN A 37 -9.435 1.765 -9.583 1.00 0.00 C ATOM 489 OE1 GLN A 37 -9.731 2.742 -8.894 1.00 0.00 O ATOM 490 NE2 GLN A 37 -10.185 0.671 -9.632 1.00 0.00 N ATOM 0 H GLN A 37 -5.905 -0.274 -11.099 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.759 2.532 -11.033 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.977 0.360 -9.343 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.936 1.990 -8.701 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.046 2.741 -10.885 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.291 1.043 -11.241 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.902 -0.116 -10.217 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.044 0.617 -9.085 1.00 0.00 H new ATOM 499 N CYS A 38 -3.703 0.992 -9.065 1.00 0.00 N ATOM 500 CA CYS A 38 -2.599 1.167 -8.128 1.00 0.00 C ATOM 501 C CYS A 38 -1.849 2.466 -8.408 1.00 0.00 C ATOM 502 O CYS A 38 -1.549 2.804 -9.553 1.00 0.00 O ATOM 503 CB CYS A 38 -1.638 -0.019 -8.213 1.00 0.00 C ATOM 504 SG CYS A 38 -0.238 0.073 -7.051 1.00 0.00 S ATOM 0 H CYS A 38 -3.790 0.048 -9.442 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.014 1.218 -7.121 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.194 -0.937 -8.024 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.249 -0.086 -9.229 1.00 0.00 H new ATOM 0 HG CYS A 38 0.152 -1.129 -6.745 1.00 0.00 H new ATOM 509 N PRO A 39 -1.536 3.211 -7.337 1.00 0.00 N ATOM 510 CA PRO A 39 -0.816 4.484 -7.442 1.00 0.00 C ATOM 511 C PRO A 39 0.639 4.294 -7.857 1.00 0.00 C ATOM 512 O PRO A 39 1.247 5.186 -8.448 1.00 0.00 O ATOM 513 CB PRO A 39 -0.897 5.055 -6.024 1.00 0.00 C ATOM 514 CG PRO A 39 -1.065 3.864 -5.145 1.00 0.00 C ATOM 515 CD PRO A 39 -1.861 2.869 -5.943 1.00 0.00 C ATOM 0 HA PRO A 39 -1.246 5.134 -8.204 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.005 5.611 -5.769 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.736 5.744 -5.922 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -0.098 3.451 -4.859 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.583 4.129 -4.223 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.578 1.844 -5.704 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.929 2.959 -5.746 1.00 0.00 H new ATOM 523 N GLN A 40 1.192 3.126 -7.544 1.00 0.00 N ATOM 524 CA GLN A 40 2.576 2.820 -7.884 1.00 0.00 C ATOM 525 C GLN A 40 2.670 2.202 -9.275 1.00 0.00 C ATOM 526 O GLN A 40 1.713 1.603 -9.766 1.00 0.00 O ATOM 527 CB GLN A 40 3.181 1.871 -6.849 1.00 0.00 C ATOM 528 CG GLN A 40 3.418 2.519 -5.495 1.00 0.00 C ATOM 529 CD GLN A 40 3.580 1.502 -4.381 1.00 0.00 C ATOM 530 OE1 GLN A 40 2.681 0.702 -4.120 1.00 0.00 O ATOM 531 NE2 GLN A 40 4.730 1.528 -3.718 1.00 0.00 N ATOM 0 H GLN A 40 0.702 2.376 -7.055 1.00 0.00 H new ATOM 0 HA GLN A 40 3.139 3.753 -7.882 1.00 0.00 H new ATOM 0 HB2 GLN A 40 2.518 1.015 -6.722 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.128 1.487 -7.230 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.311 3.142 -5.546 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.582 3.179 -5.261 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.448 2.208 -3.968 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.896 0.868 -2.959 1.00 0.00 H new ATOM 540 N SER A 41 3.831 2.350 -9.906 1.00 0.00 N ATOM 541 CA SER A 41 4.049 1.810 -11.243 1.00 0.00 C ATOM 542 C SER A 41 4.363 0.318 -11.181 1.00 0.00 C ATOM 543 O SER A 41 4.797 -0.194 -10.149 1.00 0.00 O ATOM 544 CB SER A 41 5.190 2.555 -11.937 1.00 0.00 C ATOM 545 OG SER A 41 5.019 2.553 -13.344 1.00 0.00 O ATOM 0 H SER A 41 4.635 2.839 -9.513 1.00 0.00 H new ATOM 0 HA SER A 41 3.133 1.947 -11.818 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.232 3.582 -11.574 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.141 2.088 -11.682 1.00 0.00 H new ATOM 0 HG SER A 41 5.760 3.037 -13.764 1.00 0.00 H new ATOM 551 N HIS A 42 4.141 -0.373 -12.294 1.00 0.00 N ATOM 552 CA HIS A 42 4.401 -1.807 -12.368 1.00 0.00 C ATOM 553 C HIS A 42 5.318 -2.133 -13.544 1.00 0.00 C ATOM 554 O HIS A 42 4.876 -2.681 -14.554 1.00 0.00 O ATOM 555 CB HIS A 42 3.088 -2.578 -12.501 1.00 0.00 C ATOM 556 CG HIS A 42 2.242 -2.538 -11.265 1.00 0.00 C ATOM 557 ND1 HIS A 42 2.573 -2.307 -9.973 1.00 0.00 N flip ATOM 558 CD2 HIS A 42 0.880 -2.752 -11.278 1.00 0.00 C flip ATOM 559 CE1 HIS A 42 1.416 -2.384 -9.237 1.00 0.00 C flip ATOM 560 NE2 HIS A 42 0.409 -2.653 -10.048 1.00 0.00 N flip ATOM 0 H HIS A 42 3.782 0.036 -13.157 1.00 0.00 H new ATOM 0 HA HIS A 42 4.899 -2.109 -11.447 1.00 0.00 H new ATOM 0 HB2 HIS A 42 2.518 -2.168 -13.335 1.00 0.00 H new ATOM 0 HB3 HIS A 42 3.309 -3.617 -12.746 1.00 0.00 H new ATOM 0 HD2 HIS A 42 0.290 -2.967 -12.157 1.00 0.00 H new ATOM 0 HE1 HIS A 42 1.342 -2.247 -8.168 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.566 -2.765 -9.772 1.00 0.00 H new