USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=8 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 32:sc= 1.27 USER MOD Set 1.2: A 32 CYS SG : rot 116:sc= -1.39 USER MOD Set 1.3: A 38 CYS SG : rot 152:sc= -0.82 USER MOD Set 1.4: A 40 GLN : amide:sc= -1.33! C(o=-14!,f=-15!) USER MOD Set 1.5: A 42 HIS :FLIP no HD1:sc= -11.7! C(o=-15!,f=-14!) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.23! C(o=-2.2!,f=-1.2!) 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= -0.151 K(o=-0.15,f=-1.8!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 270 N ILE A 22 7.792 2.504 -7.163 1.00 0.00 N ATOM 271 CA ILE A 22 7.370 1.216 -7.698 1.00 0.00 C ATOM 272 C ILE A 22 6.693 0.370 -6.624 1.00 0.00 C ATOM 273 O ILE A 22 7.050 0.438 -5.448 1.00 0.00 O ATOM 274 CB ILE A 22 8.560 0.430 -8.279 1.00 0.00 C ATOM 275 CG1 ILE A 22 9.001 1.042 -9.610 1.00 0.00 C ATOM 276 CG2 ILE A 22 8.190 -1.035 -8.460 1.00 0.00 C ATOM 277 CD1 ILE A 22 9.785 2.326 -9.455 1.00 0.00 C ATOM 0 HA ILE A 22 6.658 1.424 -8.497 1.00 0.00 H new ATOM 0 HB ILE A 22 9.393 0.490 -7.579 1.00 0.00 H new ATOM 0 HG12 ILE A 22 9.610 0.317 -10.150 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.120 1.236 -10.221 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.041 -1.577 -8.871 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.919 -1.464 -7.495 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.344 -1.115 -9.143 1.00 0.00 H new ATOM 0 HD11 ILE A 22 10.064 2.703 -10.439 1.00 0.00 H new ATOM 0 HD12 ILE A 22 9.171 3.067 -8.943 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.685 2.134 -8.871 1.00 0.00 H new ATOM 289 N CYS A 23 5.715 -0.429 -7.038 1.00 0.00 N ATOM 290 CA CYS A 23 4.988 -1.290 -6.113 1.00 0.00 C ATOM 291 C CYS A 23 5.915 -2.336 -5.501 1.00 0.00 C ATOM 292 O CYS A 23 7.098 -2.401 -5.832 1.00 0.00 O ATOM 293 CB CYS A 23 3.826 -1.980 -6.832 1.00 0.00 C ATOM 294 SG CYS A 23 2.401 -2.348 -5.759 1.00 0.00 S ATOM 0 H CYS A 23 5.408 -0.498 -8.008 1.00 0.00 H new ATOM 0 HA CYS A 23 4.592 -0.667 -5.311 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.494 -1.346 -7.654 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.186 -2.910 -7.272 1.00 0.00 H new ATOM 0 HG CYS A 23 2.310 -1.441 -4.832 1.00 0.00 H new ATOM 299 N ASP A 24 5.368 -3.152 -4.606 1.00 0.00 N ATOM 300 CA ASP A 24 6.144 -4.196 -3.948 1.00 0.00 C ATOM 301 C ASP A 24 5.770 -5.573 -4.486 1.00 0.00 C ATOM 302 O ASP A 24 6.624 -6.445 -4.635 1.00 0.00 O ATOM 303 CB ASP A 24 5.923 -4.148 -2.435 1.00 0.00 C ATOM 304 CG ASP A 24 6.900 -3.224 -1.735 1.00 0.00 C ATOM 305 OD1 ASP A 24 7.140 -2.114 -2.253 1.00 0.00 O ATOM 306 OD2 ASP A 24 7.426 -3.612 -0.671 1.00 0.00 O ATOM 0 H ASP A 24 4.390 -3.110 -4.320 1.00 0.00 H new ATOM 0 HA ASP A 24 7.198 -4.018 -4.159 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.905 -3.818 -2.230 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.021 -5.153 -2.025 1.00 0.00 H new ATOM 311 N ASN A 25 4.486 -5.760 -4.776 1.00 0.00 N ATOM 312 CA ASN A 25 3.998 -7.032 -5.296 1.00 0.00 C ATOM 313 C ASN A 25 4.302 -7.163 -6.786 1.00 0.00 C ATOM 314 O ASN A 25 5.094 -8.011 -7.196 1.00 0.00 O ATOM 315 CB ASN A 25 2.492 -7.161 -5.058 1.00 0.00 C ATOM 316 CG ASN A 25 2.152 -7.339 -3.591 1.00 0.00 C ATOM 317 OD1 ASN A 25 0.912 -7.032 -3.230 1.00 0.00 O flip ATOM 318 ND2 ASN A 25 2.994 -7.749 -2.792 1.00 0.00 N flip ATOM 0 H ASN A 25 3.766 -5.047 -4.660 1.00 0.00 H new ATOM 0 HA ASN A 25 4.512 -7.834 -4.766 1.00 0.00 H new ATOM 0 HB2 ASN A 25 1.989 -6.272 -5.440 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.109 -8.011 -5.623 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.936 -7.973 -3.114 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.750 -7.865 -1.808 1.00 0.00 H new ATOM 325 N PHE A 26 3.666 -6.317 -7.590 1.00 0.00 N ATOM 326 CA PHE A 26 3.867 -6.338 -9.034 1.00 0.00 C ATOM 327 C PHE A 26 5.349 -6.220 -9.378 1.00 0.00 C ATOM 328 O PHE A 26 5.828 -6.839 -10.329 1.00 0.00 O ATOM 329 CB PHE A 26 3.087 -5.201 -9.696 1.00 0.00 C ATOM 330 CG PHE A 26 2.546 -5.554 -11.052 1.00 0.00 C ATOM 331 CD1 PHE A 26 3.391 -6.012 -12.050 1.00 0.00 C ATOM 332 CD2 PHE A 26 1.195 -5.428 -11.328 1.00 0.00 C ATOM 333 CE1 PHE A 26 2.896 -6.337 -13.299 1.00 0.00 C ATOM 334 CE2 PHE A 26 0.694 -5.752 -12.575 1.00 0.00 C ATOM 335 CZ PHE A 26 1.547 -6.208 -13.562 1.00 0.00 C ATOM 0 H PHE A 26 3.007 -5.609 -7.266 1.00 0.00 H new ATOM 0 HA PHE A 26 3.498 -7.291 -9.413 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.260 -4.913 -9.047 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.737 -4.331 -9.788 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.447 -6.116 -11.850 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.525 -5.072 -10.560 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.565 -6.692 -14.069 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.362 -5.649 -12.777 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.159 -6.463 -14.537 1.00 0.00 H new ATOM 345 N SER A 27 6.070 -5.421 -8.598 1.00 0.00 N ATOM 346 CA SER A 27 7.497 -5.217 -8.823 1.00 0.00 C ATOM 347 C SER A 27 8.186 -6.535 -9.164 1.00 0.00 C ATOM 348 O SER A 27 8.712 -6.706 -10.264 1.00 0.00 O ATOM 349 CB SER A 27 8.145 -4.595 -7.584 1.00 0.00 C ATOM 350 OG SER A 27 9.556 -4.718 -7.632 1.00 0.00 O ATOM 0 H SER A 27 5.690 -4.904 -7.805 1.00 0.00 H new ATOM 0 HA SER A 27 7.614 -4.537 -9.666 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.870 -3.542 -7.515 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.764 -5.083 -6.687 1.00 0.00 H new ATOM 0 HG SER A 27 9.947 -4.312 -6.831 1.00 0.00 H new ATOM 356 N ALA A 28 8.180 -7.463 -8.213 1.00 0.00 N ATOM 357 CA ALA A 28 8.802 -8.766 -8.413 1.00 0.00 C ATOM 358 C ALA A 28 7.764 -9.818 -8.788 1.00 0.00 C ATOM 359 O ALA A 28 7.818 -10.398 -9.872 1.00 0.00 O ATOM 360 CB ALA A 28 9.556 -9.188 -7.160 1.00 0.00 C ATOM 0 H ALA A 28 7.751 -7.337 -7.296 1.00 0.00 H new ATOM 0 HA ALA A 28 9.509 -8.681 -9.238 1.00 0.00 H new ATOM 0 HB1 ALA A 28 10.016 -10.163 -7.323 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.331 -8.454 -6.937 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.862 -9.250 -6.321 1.00 0.00 H new ATOM 366 N TYR A 29 6.821 -10.061 -7.884 1.00 0.00 N ATOM 367 CA TYR A 29 5.773 -11.046 -8.119 1.00 0.00 C ATOM 368 C TYR A 29 5.112 -10.825 -9.476 1.00 0.00 C ATOM 369 O TYR A 29 4.776 -11.778 -10.178 1.00 0.00 O ATOM 370 CB TYR A 29 4.721 -10.977 -7.010 1.00 0.00 C ATOM 371 CG TYR A 29 5.297 -11.124 -5.620 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.865 -10.039 -4.964 1.00 0.00 C ATOM 373 CD2 TYR A 29 5.272 -12.348 -4.962 1.00 0.00 C ATOM 374 CE1 TYR A 29 6.393 -10.169 -3.694 1.00 0.00 C ATOM 375 CE2 TYR A 29 5.796 -12.487 -3.691 1.00 0.00 C ATOM 376 CZ TYR A 29 6.356 -11.395 -3.062 1.00 0.00 C ATOM 377 OH TYR A 29 6.879 -11.528 -1.796 1.00 0.00 O ATOM 0 H TYR A 29 6.761 -9.589 -6.982 1.00 0.00 H new ATOM 0 HA TYR A 29 6.232 -12.035 -8.115 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.196 -10.024 -7.078 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.982 -11.761 -7.173 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.894 -9.078 -5.455 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.835 -13.205 -5.453 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.832 -9.316 -3.199 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.767 -13.445 -3.193 1.00 0.00 H new ATOM 0 HH TYR A 29 6.773 -12.454 -1.494 1.00 0.00 H new ATOM 387 N GLY A 30 4.929 -9.559 -9.840 1.00 0.00 N ATOM 388 CA GLY A 30 4.310 -9.234 -11.111 1.00 0.00 C ATOM 389 C GLY A 30 2.825 -8.961 -10.980 1.00 0.00 C ATOM 390 O GLY A 30 2.230 -8.305 -11.835 1.00 0.00 O ATOM 0 H GLY A 30 5.199 -8.753 -9.277 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.801 -8.359 -11.537 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.465 -10.058 -11.808 1.00 0.00 H new ATOM 394 N TRP A 31 2.225 -9.465 -9.908 1.00 0.00 N ATOM 395 CA TRP A 31 0.799 -9.273 -9.669 1.00 0.00 C ATOM 396 C TRP A 31 0.566 -8.275 -8.541 1.00 0.00 C ATOM 397 O TRP A 31 1.429 -8.077 -7.685 1.00 0.00 O ATOM 398 CB TRP A 31 0.133 -10.608 -9.332 1.00 0.00 C ATOM 399 CG TRP A 31 0.057 -10.879 -7.859 1.00 0.00 C ATOM 400 CD1 TRP A 31 1.023 -11.449 -7.080 1.00 0.00 C ATOM 401 CD2 TRP A 31 -1.045 -10.592 -6.991 1.00 0.00 C ATOM 402 NE1 TRP A 31 0.587 -11.534 -5.779 1.00 0.00 N ATOM 403 CE2 TRP A 31 -0.677 -11.014 -5.699 1.00 0.00 C ATOM 404 CE3 TRP A 31 -2.305 -10.017 -7.180 1.00 0.00 C ATOM 405 CZ2 TRP A 31 -1.526 -10.880 -4.603 1.00 0.00 C ATOM 406 CZ3 TRP A 31 -3.146 -9.885 -6.091 1.00 0.00 C ATOM 407 CH2 TRP A 31 -2.754 -10.314 -4.816 1.00 0.00 C ATOM 0 H TRP A 31 2.703 -10.010 -9.190 1.00 0.00 H new ATOM 0 HA TRP A 31 0.354 -8.873 -10.580 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -0.874 -10.619 -9.749 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.686 -11.414 -9.814 1.00 0.00 H new ATOM 0 HD1 TRP A 31 1.987 -11.784 -7.434 1.00 0.00 H new ATOM 0 HE1 TRP A 31 1.119 -11.922 -5.000 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.616 -9.682 -8.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.226 -11.211 -3.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.122 -9.443 -6.225 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.434 -10.196 -3.985 1.00 0.00 H new ATOM 418 N CYS A 32 -0.606 -7.648 -8.543 1.00 0.00 N ATOM 419 CA CYS A 32 -0.953 -6.670 -7.520 1.00 0.00 C ATOM 420 C CYS A 32 -2.446 -6.714 -7.209 1.00 0.00 C ATOM 421 O CYS A 32 -3.290 -6.777 -8.103 1.00 0.00 O ATOM 422 CB CYS A 32 -0.557 -5.264 -7.974 1.00 0.00 C ATOM 423 SG CYS A 32 -0.913 -3.960 -6.752 1.00 0.00 S ATOM 0 H CYS A 32 -1.332 -7.801 -9.243 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.403 -6.920 -6.613 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.509 -5.254 -8.200 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.082 -5.032 -8.901 1.00 0.00 H new ATOM 0 HG CYS A 32 0.201 -3.419 -6.358 1.00 0.00 H new ATOM 428 N PRO A 33 -2.782 -6.680 -5.911 1.00 0.00 N ATOM 429 CA PRO A 33 -4.173 -6.715 -5.452 1.00 0.00 C ATOM 430 C PRO A 33 -4.924 -5.429 -5.780 1.00 0.00 C ATOM 431 O PRO A 33 -6.103 -5.286 -5.454 1.00 0.00 O ATOM 432 CB PRO A 33 -4.043 -6.886 -3.936 1.00 0.00 C ATOM 433 CG PRO A 33 -2.706 -6.318 -3.605 1.00 0.00 C ATOM 434 CD PRO A 33 -1.828 -6.605 -4.791 1.00 0.00 C ATOM 0 HA PRO A 33 -4.742 -7.508 -5.937 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.839 -6.360 -3.408 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.110 -7.935 -3.649 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.773 -5.246 -3.419 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -2.302 -6.773 -2.701 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.089 -5.818 -4.944 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.279 -7.538 -4.668 1.00 0.00 H new ATOM 442 N LEU A 34 -4.234 -4.495 -6.427 1.00 0.00 N ATOM 443 CA LEU A 34 -4.837 -3.220 -6.800 1.00 0.00 C ATOM 444 C LEU A 34 -4.939 -3.090 -8.316 1.00 0.00 C ATOM 445 O LEU A 34 -5.682 -2.253 -8.829 1.00 0.00 O ATOM 446 CB LEU A 34 -4.017 -2.061 -6.231 1.00 0.00 C ATOM 447 CG LEU A 34 -4.280 -1.707 -4.767 1.00 0.00 C ATOM 448 CD1 LEU A 34 -3.483 -0.476 -4.364 1.00 0.00 C ATOM 449 CD2 LEU A 34 -5.766 -1.484 -4.531 1.00 0.00 C ATOM 0 H LEU A 34 -3.258 -4.597 -6.704 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.843 -3.185 -6.382 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.960 -2.302 -6.341 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.207 -1.176 -6.838 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.956 -2.543 -4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.683 -0.239 -3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.419 -0.673 -4.494 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.775 0.367 -4.989 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.934 -1.233 -3.484 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.116 -0.666 -5.161 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.314 -2.393 -4.779 1.00 0.00 H new ATOM 461 N GLY A 35 -4.190 -3.925 -9.030 1.00 0.00 N ATOM 462 CA GLY A 35 -4.213 -3.888 -10.480 1.00 0.00 C ATOM 463 C GLY A 35 -3.664 -2.589 -11.036 1.00 0.00 C ATOM 464 O GLY A 35 -2.694 -2.030 -10.522 1.00 0.00 O ATOM 0 H GLY A 35 -3.567 -4.627 -8.629 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.630 -4.722 -10.871 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.237 -4.024 -10.828 1.00 0.00 H new ATOM 468 N PRO A 36 -4.290 -2.090 -12.112 1.00 0.00 N ATOM 469 CA PRO A 36 -3.874 -0.843 -12.762 1.00 0.00 C ATOM 470 C PRO A 36 -4.163 0.383 -11.903 1.00 0.00 C ATOM 471 O PRO A 36 -3.397 1.345 -11.902 1.00 0.00 O ATOM 472 CB PRO A 36 -4.717 -0.812 -14.039 1.00 0.00 C ATOM 473 CG PRO A 36 -5.920 -1.631 -13.720 1.00 0.00 C ATOM 474 CD PRO A 36 -5.452 -2.703 -12.776 1.00 0.00 C ATOM 0 HA PRO A 36 -2.799 -0.816 -12.943 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.992 0.208 -14.307 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -4.169 -1.227 -14.885 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -6.698 -1.020 -13.262 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -6.347 -2.066 -14.624 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.227 -2.974 -12.059 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.177 -3.614 -13.307 1.00 0.00 H new ATOM 482 N GLN A 37 -5.273 0.340 -11.173 1.00 0.00 N ATOM 483 CA GLN A 37 -5.662 1.448 -10.309 1.00 0.00 C ATOM 484 C GLN A 37 -4.589 1.725 -9.262 1.00 0.00 C ATOM 485 O GLN A 37 -4.471 2.843 -8.759 1.00 0.00 O ATOM 486 CB GLN A 37 -6.995 1.144 -9.623 1.00 0.00 C ATOM 487 CG GLN A 37 -8.209 1.508 -10.463 1.00 0.00 C ATOM 488 CD GLN A 37 -9.449 1.748 -9.624 1.00 0.00 C ATOM 489 OE1 GLN A 37 -9.358 2.114 -8.452 1.00 0.00 O ATOM 490 NE2 GLN A 37 -10.617 1.541 -10.221 1.00 0.00 N ATOM 0 H GLN A 37 -5.918 -0.450 -11.163 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.775 2.337 -10.930 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.036 0.082 -9.382 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.041 1.687 -8.679 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.989 2.404 -11.044 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.406 0.707 -11.175 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -10.646 1.238 -11.194 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.486 1.685 -9.706 1.00 0.00 H new ATOM 499 N CYS A 38 -3.809 0.700 -8.936 1.00 0.00 N ATOM 500 CA CYS A 38 -2.745 0.832 -7.947 1.00 0.00 C ATOM 501 C CYS A 38 -1.995 2.148 -8.128 1.00 0.00 C ATOM 502 O CYS A 38 -1.658 2.552 -9.242 1.00 0.00 O ATOM 503 CB CYS A 38 -1.771 -0.342 -8.056 1.00 0.00 C ATOM 504 SG CYS A 38 -0.392 -0.277 -6.868 1.00 0.00 S ATOM 0 H CYS A 38 -3.894 -0.232 -9.342 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.200 0.827 -6.957 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.321 -1.271 -7.907 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.364 -0.370 -9.067 1.00 0.00 H new ATOM 0 HG CYS A 38 0.015 -1.484 -6.609 1.00 0.00 H new ATOM 509 N PRO A 39 -1.725 2.835 -7.008 1.00 0.00 N ATOM 510 CA PRO A 39 -1.011 4.115 -7.016 1.00 0.00 C ATOM 511 C PRO A 39 0.459 3.956 -7.389 1.00 0.00 C ATOM 512 O PRO A 39 1.075 4.877 -7.924 1.00 0.00 O ATOM 513 CB PRO A 39 -1.146 4.605 -5.572 1.00 0.00 C ATOM 514 CG PRO A 39 -1.336 3.367 -4.767 1.00 0.00 C ATOM 515 CD PRO A 39 -2.097 2.413 -5.647 1.00 0.00 C ATOM 0 HA PRO A 39 -1.419 4.805 -7.755 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -0.257 5.151 -5.255 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.993 5.283 -5.462 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -0.376 2.943 -4.470 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.888 3.578 -3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.815 1.378 -5.456 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -3.172 2.486 -5.483 1.00 0.00 H new ATOM 523 N GLN A 40 1.014 2.782 -7.104 1.00 0.00 N ATOM 524 CA GLN A 40 2.412 2.504 -7.410 1.00 0.00 C ATOM 525 C GLN A 40 2.563 1.973 -8.831 1.00 0.00 C ATOM 526 O GLN A 40 1.651 1.347 -9.370 1.00 0.00 O ATOM 527 CB GLN A 40 2.984 1.495 -6.412 1.00 0.00 C ATOM 528 CG GLN A 40 3.052 2.020 -4.987 1.00 0.00 C ATOM 529 CD GLN A 40 3.381 0.936 -3.980 1.00 0.00 C ATOM 530 OE1 GLN A 40 2.553 0.071 -3.689 1.00 0.00 O ATOM 531 NE2 GLN A 40 4.594 0.975 -3.443 1.00 0.00 N ATOM 0 H GLN A 40 0.517 2.009 -6.662 1.00 0.00 H new ATOM 0 HA GLN A 40 2.968 3.438 -7.330 1.00 0.00 H new ATOM 0 HB2 GLN A 40 2.372 0.593 -6.429 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.985 1.207 -6.732 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.806 2.805 -4.929 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.097 2.475 -4.726 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.248 1.710 -3.713 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.872 0.270 -2.760 1.00 0.00 H new ATOM 540 N SER A 41 3.721 2.227 -9.433 1.00 0.00 N ATOM 541 CA SER A 41 3.989 1.778 -10.794 1.00 0.00 C ATOM 542 C SER A 41 4.327 0.290 -10.818 1.00 0.00 C ATOM 543 O SER A 41 4.668 -0.298 -9.791 1.00 0.00 O ATOM 544 CB SER A 41 5.139 2.584 -11.402 1.00 0.00 C ATOM 545 OG SER A 41 5.021 2.656 -12.812 1.00 0.00 O ATOM 0 H SER A 41 4.488 2.741 -9.000 1.00 0.00 H new ATOM 0 HA SER A 41 3.089 1.938 -11.388 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.144 3.590 -10.982 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.090 2.123 -11.137 1.00 0.00 H new ATOM 0 HG SER A 41 5.766 3.177 -13.176 1.00 0.00 H new ATOM 551 N HIS A 42 4.230 -0.313 -11.999 1.00 0.00 N ATOM 552 CA HIS A 42 4.526 -1.732 -12.159 1.00 0.00 C ATOM 553 C HIS A 42 5.512 -1.957 -13.301 1.00 0.00 C ATOM 554 O HIS A 42 5.167 -2.547 -14.325 1.00 0.00 O ATOM 555 CB HIS A 42 3.239 -2.517 -12.418 1.00 0.00 C ATOM 556 CG HIS A 42 2.301 -2.531 -11.252 1.00 0.00 C ATOM 557 ND1 HIS A 42 2.527 -2.338 -9.931 1.00 0.00 N flip ATOM 558 CD2 HIS A 42 0.948 -2.768 -11.377 1.00 0.00 C flip ATOM 559 CE1 HIS A 42 1.319 -2.459 -9.289 1.00 0.00 C flip ATOM 560 NE2 HIS A 42 0.382 -2.718 -10.184 1.00 0.00 N flip ATOM 0 H HIS A 42 3.949 0.159 -12.858 1.00 0.00 H new ATOM 0 HA HIS A 42 4.981 -2.089 -11.235 1.00 0.00 H new ATOM 0 HB2 HIS A 42 2.728 -2.087 -13.279 1.00 0.00 H new ATOM 0 HB3 HIS A 42 3.496 -3.544 -12.679 1.00 0.00 H new ATOM 0 HD2 HIS A 42 0.432 -2.964 -12.305 1.00 0.00 H new ATOM 0 HE1 HIS A 42 1.161 -2.359 -8.225 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.609 -2.856 -9.987 1.00 0.00 H new