USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 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 CYS SG : rot 80:sc= 0.356 USER MOD Set 1.2: A 24 CYS SG : rot 97:sc= 1.74 USER MOD Set 1.3: A 36 HIS : no HD1:sc= 0.231 K(o=2.9,f=-11!) USER MOD Set 1.4: A 40 CYS SG : rot 85:sc= 0.616 USER MOD Single : A 22 SER OG : rot -26:sc= 0.0228 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.0444 X(o=-0.044,f=-0.43) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.605 1.632 20.932 1.00 0.00 N ATOM 244 CA LEU A 18 25.733 2.481 20.115 1.00 0.00 C ATOM 245 C LEU A 18 24.416 1.762 19.757 1.00 0.00 C ATOM 246 O LEU A 18 24.369 0.533 19.639 1.00 0.00 O ATOM 247 CB LEU A 18 26.471 2.914 18.830 1.00 0.00 C ATOM 248 CG LEU A 18 27.775 3.710 19.034 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.373 4.072 17.674 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.560 5.002 19.822 1.00 0.00 C ATOM 0 HA LEU A 18 25.480 3.365 20.701 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.701 2.021 18.249 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.790 3.518 18.230 1.00 0.00 H new ATOM 0 HG LEU A 18 28.448 3.071 19.606 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.295 4.635 17.820 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.589 3.160 17.117 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.662 4.679 17.114 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.511 5.522 19.936 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.859 5.642 19.287 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.156 4.765 20.806 1.00 0.00 H new ATOM 262 N ARG A 19 23.361 2.543 19.503 1.00 0.00 N ATOM 263 CA ARG A 19 22.050 2.079 19.018 1.00 0.00 C ATOM 264 C ARG A 19 21.660 2.854 17.759 1.00 0.00 C ATOM 265 O ARG A 19 21.931 4.053 17.670 1.00 0.00 O ATOM 266 CB ARG A 19 21.011 2.264 20.142 1.00 0.00 C ATOM 267 CG ARG A 19 19.621 1.659 19.856 1.00 0.00 C ATOM 268 CD ARG A 19 19.602 0.124 19.787 1.00 0.00 C ATOM 269 NE ARG A 19 19.960 -0.485 21.084 1.00 0.00 N ATOM 270 CZ ARG A 19 20.224 -1.759 21.319 1.00 0.00 C ATOM 271 NH1 ARG A 19 20.171 -2.666 20.385 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 20.547 -2.150 22.519 1.00 0.00 N ATOM 0 H ARG A 19 23.394 3.554 19.633 1.00 0.00 H new ATOM 0 HA ARG A 19 22.094 1.022 18.754 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.404 1.817 21.055 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.893 3.330 20.334 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.929 1.985 20.633 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.251 2.058 18.912 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.610 -0.215 19.487 1.00 0.00 H new ATOM 0 HD3 ARG A 19 20.300 -0.215 19.021 1.00 0.00 H new ATOM 0 HE ARG A 19 20.009 0.145 21.885 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.919 -2.403 19.432 1.00 0.00 H new ATOM 0 HH12 ARG A 19 20.382 -3.639 20.607 1.00 0.00 H new ATOM 0 HH21 ARG A 19 20.597 -1.473 23.280 1.00 0.00 H new ATOM 0 HH22 ARG A 19 20.750 -3.133 22.698 1.00 0.00 H new ATOM 286 N ARG A 20 21.004 2.175 16.813 1.00 0.00 N ATOM 287 CA ARG A 20 20.556 2.718 15.518 1.00 0.00 C ATOM 288 C ARG A 20 19.053 2.519 15.307 1.00 0.00 C ATOM 289 O ARG A 20 18.462 1.598 15.876 1.00 0.00 O ATOM 290 CB ARG A 20 21.403 2.124 14.372 1.00 0.00 C ATOM 291 CG ARG A 20 21.276 0.602 14.177 1.00 0.00 C ATOM 292 CD ARG A 20 22.229 0.120 13.073 1.00 0.00 C ATOM 293 NE ARG A 20 22.261 -1.355 12.985 1.00 0.00 N ATOM 294 CZ ARG A 20 23.009 -2.084 12.173 1.00 0.00 C ATOM 295 NH1 ARG A 20 23.792 -1.547 11.279 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 22.989 -3.384 12.248 1.00 0.00 N ATOM 0 H ARG A 20 20.759 1.192 16.929 1.00 0.00 H new ATOM 0 HA ARG A 20 20.714 3.796 15.520 1.00 0.00 H new ATOM 0 HB2 ARG A 20 21.121 2.617 13.442 1.00 0.00 H new ATOM 0 HB3 ARG A 20 22.450 2.364 14.555 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.504 0.089 15.112 1.00 0.00 H new ATOM 0 HG3 ARG A 20 20.249 0.347 13.916 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.916 0.535 12.115 1.00 0.00 H new ATOM 0 HD3 ARG A 20 23.233 0.495 13.270 1.00 0.00 H new ATOM 0 HE ARG A 20 21.642 -1.864 13.616 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.842 -0.532 11.189 1.00 0.00 H new ATOM 0 HH12 ARG A 20 24.354 -2.142 10.670 1.00 0.00 H new ATOM 0 HH21 ARG A 20 22.394 -3.846 12.936 1.00 0.00 H new ATOM 0 HH22 ARG A 20 23.568 -3.940 11.619 1.00 0.00 H new ATOM 310 N CYS A 21 18.456 3.373 14.477 1.00 0.00 N ATOM 311 CA CYS A 21 17.017 3.424 14.218 1.00 0.00 C ATOM 312 C CYS A 21 16.723 3.023 12.763 1.00 0.00 C ATOM 313 O CYS A 21 17.160 3.686 11.818 1.00 0.00 O ATOM 314 CB CYS A 21 16.529 4.834 14.576 1.00 0.00 C ATOM 315 SG CYS A 21 14.729 4.940 14.372 1.00 0.00 S ATOM 0 H CYS A 21 18.978 4.072 13.948 1.00 0.00 H new ATOM 0 HA CYS A 21 16.472 2.708 14.834 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.801 5.071 15.604 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.019 5.570 13.939 1.00 0.00 H new ATOM 0 HG CYS A 21 14.143 4.417 15.408 1.00 0.00 H new ATOM 320 N SER A 22 15.984 1.922 12.589 1.00 0.00 N ATOM 321 CA SER A 22 15.669 1.299 11.290 1.00 0.00 C ATOM 322 C SER A 22 14.884 2.208 10.319 1.00 0.00 C ATOM 323 O SER A 22 14.831 1.935 9.117 1.00 0.00 O ATOM 324 CB SER A 22 14.911 -0.014 11.546 1.00 0.00 C ATOM 325 OG SER A 22 14.886 -0.857 10.404 1.00 0.00 O ATOM 0 H SER A 22 15.572 1.419 13.375 1.00 0.00 H new ATOM 0 HA SER A 22 16.617 1.110 10.786 1.00 0.00 H new ATOM 0 HB2 SER A 22 15.379 -0.544 12.375 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.889 0.213 11.849 1.00 0.00 H new ATOM 0 HG SER A 22 14.971 -0.313 9.594 1.00 0.00 H new ATOM 331 N GLN A 23 14.316 3.318 10.812 1.00 0.00 N ATOM 332 CA GLN A 23 13.553 4.300 10.025 1.00 0.00 C ATOM 333 C GLN A 23 14.208 5.698 9.957 1.00 0.00 C ATOM 334 O GLN A 23 13.694 6.562 9.238 1.00 0.00 O ATOM 335 CB GLN A 23 12.111 4.379 10.562 1.00 0.00 C ATOM 336 CG GLN A 23 11.329 3.072 10.349 1.00 0.00 C ATOM 337 CD GLN A 23 9.857 3.229 10.729 1.00 0.00 C ATOM 338 OE1 GLN A 23 9.026 3.672 9.946 1.00 0.00 O ATOM 339 NE2 GLN A 23 9.468 2.876 11.938 1.00 0.00 N ATOM 0 H GLN A 23 14.376 3.566 11.800 1.00 0.00 H new ATOM 0 HA GLN A 23 13.545 3.945 8.994 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.136 4.614 11.626 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.587 5.197 10.067 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.405 2.768 9.305 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.777 2.278 10.946 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.146 2.505 12.604 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.489 2.974 12.208 1.00 0.00 H new ATOM 348 N CYS A 24 15.352 5.914 10.630 1.00 0.00 N ATOM 349 CA CYS A 24 16.024 7.221 10.723 1.00 0.00 C ATOM 350 C CYS A 24 17.525 7.188 10.336 1.00 0.00 C ATOM 351 O CYS A 24 18.066 8.201 9.890 1.00 0.00 O ATOM 352 CB CYS A 24 15.864 7.788 12.147 1.00 0.00 C ATOM 353 SG CYS A 24 14.157 7.722 12.783 1.00 0.00 S ATOM 0 H CYS A 24 15.843 5.174 11.132 1.00 0.00 H new ATOM 0 HA CYS A 24 15.537 7.867 9.993 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.515 7.233 12.823 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.204 8.824 12.155 1.00 0.00 H new ATOM 0 HG CYS A 24 14.008 6.658 13.515 1.00 0.00 H new ATOM 358 N GLY A 25 18.206 6.047 10.503 1.00 0.00 N ATOM 359 CA GLY A 25 19.609 5.828 10.112 1.00 0.00 C ATOM 360 C GLY A 25 20.682 6.501 10.990 1.00 0.00 C ATOM 361 O GLY A 25 21.874 6.298 10.752 1.00 0.00 O ATOM 0 H GLY A 25 17.783 5.222 10.928 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.798 4.754 10.106 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.736 6.180 9.088 1.00 0.00 H new ATOM 365 N ILE A 26 20.290 7.289 11.997 1.00 0.00 N ATOM 366 CA ILE A 26 21.182 7.924 12.986 1.00 0.00 C ATOM 367 C ILE A 26 21.653 6.918 14.058 1.00 0.00 C ATOM 368 O ILE A 26 20.981 5.916 14.313 1.00 0.00 O ATOM 369 CB ILE A 26 20.477 9.169 13.583 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.432 10.014 14.458 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.189 8.805 14.347 1.00 0.00 C ATOM 372 CD1 ILE A 26 20.904 11.415 14.793 1.00 0.00 C ATOM 0 H ILE A 26 19.308 7.513 12.156 1.00 0.00 H new ATOM 0 HA ILE A 26 22.093 8.261 12.492 1.00 0.00 H new ATOM 0 HB ILE A 26 20.181 9.787 12.735 1.00 0.00 H new ATOM 0 HG12 ILE A 26 21.624 9.479 15.388 1.00 0.00 H new ATOM 0 HG13 ILE A 26 22.388 10.112 13.943 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.734 9.712 14.745 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.490 8.315 13.669 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.431 8.130 15.168 1.00 0.00 H new ATOM 0 HD11 ILE A 26 21.633 11.941 15.409 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.739 11.972 13.871 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.964 11.329 15.338 1.00 0.00 H new ATOM 384 N LEU A 27 22.798 7.194 14.699 1.00 0.00 N ATOM 385 CA LEU A 27 23.382 6.395 15.786 1.00 0.00 C ATOM 386 C LEU A 27 23.575 7.253 17.048 1.00 0.00 C ATOM 387 O LEU A 27 24.169 8.331 16.974 1.00 0.00 O ATOM 388 CB LEU A 27 24.741 5.788 15.370 1.00 0.00 C ATOM 389 CG LEU A 27 24.681 4.634 14.353 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.573 5.101 12.899 1.00 0.00 C ATOM 391 CD2 LEU A 27 25.948 3.781 14.456 1.00 0.00 C ATOM 0 H LEU A 27 23.364 8.010 14.466 1.00 0.00 H new ATOM 0 HA LEU A 27 22.686 5.584 16.001 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.359 6.583 14.952 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.246 5.430 16.267 1.00 0.00 H new ATOM 0 HG LEU A 27 23.781 4.072 14.604 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.535 4.234 12.240 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.666 5.692 12.773 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.441 5.711 12.647 1.00 0.00 H new ATOM 0 HD21 LEU A 27 25.898 2.967 13.733 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.821 4.399 14.246 1.00 0.00 H new ATOM 0 HD23 LEU A 27 26.028 3.369 15.462 1.00 0.00 H new ATOM 403 N LEU A 28 23.116 6.755 18.202 1.00 0.00 N ATOM 404 CA LEU A 28 23.188 7.425 19.513 1.00 0.00 C ATOM 405 C LEU A 28 23.843 6.497 20.565 1.00 0.00 C ATOM 406 O LEU A 28 23.698 5.276 20.455 1.00 0.00 O ATOM 407 CB LEU A 28 21.773 7.822 20.004 1.00 0.00 C ATOM 408 CG LEU A 28 20.923 8.837 19.210 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.703 10.071 18.764 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.206 8.223 18.008 1.00 0.00 C ATOM 0 H LEU A 28 22.667 5.841 18.254 1.00 0.00 H new ATOM 0 HA LEU A 28 23.794 8.323 19.393 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.190 6.904 20.080 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.882 8.215 21.015 1.00 0.00 H new ATOM 0 HG LEU A 28 20.168 9.156 19.929 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.042 10.739 18.212 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.095 10.589 19.639 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.530 9.767 18.122 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.628 8.993 17.497 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.941 7.805 17.320 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.537 7.433 18.348 1.00 0.00 H new ATOM 422 N PRO A 29 24.531 7.035 21.597 1.00 0.00 N ATOM 423 CA PRO A 29 25.184 6.225 22.630 1.00 0.00 C ATOM 424 C PRO A 29 24.194 5.600 23.632 1.00 0.00 C ATOM 425 O PRO A 29 24.032 4.381 23.647 1.00 0.00 O ATOM 426 CB PRO A 29 26.204 7.161 23.295 1.00 0.00 C ATOM 427 CG PRO A 29 25.622 8.559 23.083 1.00 0.00 C ATOM 428 CD PRO A 29 24.890 8.441 21.747 1.00 0.00 C ATOM 0 HA PRO A 29 25.672 5.354 22.194 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.321 6.935 24.355 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.189 7.066 22.838 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.944 8.838 23.889 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.403 9.318 23.047 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.001 9.072 21.734 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.526 8.769 20.925 1.00 0.00 H new ATOM 436 N LEU A 30 23.526 6.418 24.459 1.00 0.00 N ATOM 437 CA LEU A 30 22.568 5.991 25.497 1.00 0.00 C ATOM 438 C LEU A 30 21.728 7.171 26.047 1.00 0.00 C ATOM 439 O LEU A 30 20.504 7.109 25.928 1.00 0.00 O ATOM 440 CB LEU A 30 23.321 5.212 26.607 1.00 0.00 C ATOM 441 CG LEU A 30 22.531 4.927 27.900 1.00 0.00 C ATOM 442 CD1 LEU A 30 21.280 4.080 27.658 1.00 0.00 C ATOM 443 CD2 LEU A 30 23.428 4.179 28.887 1.00 0.00 C ATOM 0 H LEU A 30 23.640 7.431 24.425 1.00 0.00 H new ATOM 0 HA LEU A 30 21.840 5.317 25.046 1.00 0.00 H new ATOM 0 HB2 LEU A 30 23.652 4.260 26.192 1.00 0.00 H new ATOM 0 HB3 LEU A 30 24.217 5.774 26.871 1.00 0.00 H new ATOM 0 HG LEU A 30 22.214 5.892 28.295 1.00 0.00 H new ATOM 0 HD11 LEU A 30 20.765 3.912 28.604 1.00 0.00 H new ATOM 0 HD12 LEU A 30 20.614 4.602 26.971 1.00 0.00 H new ATOM 0 HD13 LEU A 30 21.568 3.121 27.227 1.00 0.00 H new ATOM 0 HD21 LEU A 30 22.872 3.976 29.802 1.00 0.00 H new ATOM 0 HD22 LEU A 30 23.752 3.238 28.443 1.00 0.00 H new ATOM 0 HD23 LEU A 30 24.301 4.789 29.120 1.00 0.00 H new ATOM 455 N PRO A 31 22.303 8.265 26.597 1.00 0.00 N ATOM 456 CA PRO A 31 21.491 9.368 27.124 1.00 0.00 C ATOM 457 C PRO A 31 20.816 10.214 26.028 1.00 0.00 C ATOM 458 O PRO A 31 19.662 10.613 26.194 1.00 0.00 O ATOM 459 CB PRO A 31 22.429 10.191 28.014 1.00 0.00 C ATOM 460 CG PRO A 31 23.826 9.876 27.485 1.00 0.00 C ATOM 461 CD PRO A 31 23.700 8.442 26.977 1.00 0.00 C ATOM 0 HA PRO A 31 20.647 8.979 27.693 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.209 11.256 27.945 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.329 9.912 29.063 1.00 0.00 H new ATOM 0 HG2 PRO A 31 24.117 10.560 26.688 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.580 9.960 28.268 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.359 8.271 26.126 1.00 0.00 H new ATOM 0 HD3 PRO A 31 23.986 7.729 27.750 1.00 0.00 H new ATOM 469 N ILE A 32 21.480 10.442 24.885 1.00 0.00 N ATOM 470 CA ILE A 32 20.892 11.152 23.726 1.00 0.00 C ATOM 471 C ILE A 32 19.841 10.287 22.999 1.00 0.00 C ATOM 472 O ILE A 32 18.895 10.822 22.418 1.00 0.00 O ATOM 473 CB ILE A 32 21.993 11.675 22.764 1.00 0.00 C ATOM 474 CG1 ILE A 32 23.003 12.600 23.493 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.387 12.478 21.596 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.311 11.893 23.864 1.00 0.00 C ATOM 0 H ILE A 32 22.442 10.141 24.732 1.00 0.00 H new ATOM 0 HA ILE A 32 20.364 12.025 24.109 1.00 0.00 H new ATOM 0 HB ILE A 32 22.505 10.789 22.388 1.00 0.00 H new ATOM 0 HG12 ILE A 32 23.228 13.455 22.856 1.00 0.00 H new ATOM 0 HG13 ILE A 32 22.539 12.991 24.399 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.186 12.829 20.943 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.708 11.840 21.029 1.00 0.00 H new ATOM 0 HG23 ILE A 32 20.838 13.333 21.989 1.00 0.00 H new ATOM 0 HD11 ILE A 32 24.973 12.595 24.371 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.096 11.054 24.526 1.00 0.00 H new ATOM 0 HD13 ILE A 32 24.795 11.526 22.959 1.00 0.00 H new ATOM 488 N LEU A 33 19.937 8.951 23.088 1.00 0.00 N ATOM 489 CA LEU A 33 18.933 8.024 22.541 1.00 0.00 C ATOM 490 C LEU A 33 17.525 8.297 23.094 1.00 0.00 C ATOM 491 O LEU A 33 16.556 8.118 22.362 1.00 0.00 O ATOM 492 CB LEU A 33 19.369 6.569 22.805 1.00 0.00 C ATOM 493 CG LEU A 33 18.450 5.489 22.201 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.476 5.475 20.671 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.869 4.113 22.713 1.00 0.00 C ATOM 0 H LEU A 33 20.718 8.480 23.544 1.00 0.00 H new ATOM 0 HA LEU A 33 18.875 8.187 21.465 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.375 6.430 22.409 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.426 6.414 23.882 1.00 0.00 H new ATOM 0 HG LEU A 33 17.434 5.729 22.513 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.810 4.694 20.303 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.145 6.442 20.293 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.491 5.278 20.326 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.218 3.351 22.284 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.900 3.915 22.421 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.789 4.089 23.800 1.00 0.00 H new ATOM 507 N ASN A 34 17.393 8.784 24.334 1.00 0.00 N ATOM 508 CA ASN A 34 16.099 9.157 24.918 1.00 0.00 C ATOM 509 C ASN A 34 15.347 10.200 24.067 1.00 0.00 C ATOM 510 O ASN A 34 14.152 10.040 23.815 1.00 0.00 O ATOM 511 CB ASN A 34 16.311 9.678 26.352 1.00 0.00 C ATOM 512 CG ASN A 34 16.821 8.619 27.318 1.00 0.00 C ATOM 513 OD1 ASN A 34 16.368 7.483 27.341 1.00 0.00 O ATOM 514 ND2 ASN A 34 17.769 8.961 28.161 1.00 0.00 N ATOM 0 H ASN A 34 18.183 8.931 24.962 1.00 0.00 H new ATOM 0 HA ASN A 34 15.475 8.264 24.940 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.019 10.506 26.327 1.00 0.00 H new ATOM 0 HB3 ASN A 34 15.368 10.076 26.728 1.00 0.00 H new ATOM 0 HD21 ASN A 34 18.125 8.280 28.832 1.00 0.00 H new ATOM 0 HD22 ASN A 34 18.149 9.907 28.145 1.00 0.00 H new ATOM 521 N GLN A 35 16.044 11.231 23.571 1.00 0.00 N ATOM 522 CA GLN A 35 15.454 12.243 22.686 1.00 0.00 C ATOM 523 C GLN A 35 14.986 11.629 21.357 1.00 0.00 C ATOM 524 O GLN A 35 13.885 11.943 20.895 1.00 0.00 O ATOM 525 CB GLN A 35 16.461 13.384 22.455 1.00 0.00 C ATOM 526 CG GLN A 35 15.841 14.553 21.669 1.00 0.00 C ATOM 527 CD GLN A 35 16.831 15.701 21.483 1.00 0.00 C ATOM 528 OE1 GLN A 35 17.648 15.715 20.571 1.00 0.00 O ATOM 529 NE2 GLN A 35 16.800 16.712 22.329 1.00 0.00 N ATOM 0 H GLN A 35 17.032 11.386 23.772 1.00 0.00 H new ATOM 0 HA GLN A 35 14.568 12.653 23.172 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.824 13.747 23.417 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.325 13.000 21.912 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.508 14.199 20.693 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.958 14.916 22.195 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.126 16.716 23.094 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.450 17.490 22.218 1.00 0.00 H new ATOM 538 N HIS A 36 15.776 10.719 20.768 1.00 0.00 N ATOM 539 CA HIS A 36 15.349 9.992 19.571 1.00 0.00 C ATOM 540 C HIS A 36 14.117 9.129 19.855 1.00 0.00 C ATOM 541 O HIS A 36 13.137 9.230 19.128 1.00 0.00 O ATOM 542 CB HIS A 36 16.478 9.136 18.974 1.00 0.00 C ATOM 543 CG HIS A 36 16.142 8.725 17.557 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.401 9.480 16.442 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.394 7.650 17.145 1.00 0.00 C ATOM 546 CE1 HIS A 36 15.826 8.888 15.386 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.178 7.759 15.753 1.00 0.00 N ATOM 0 H HIS A 36 16.708 10.472 21.101 1.00 0.00 H new ATOM 0 HA HIS A 36 15.082 10.745 18.829 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.412 9.698 18.984 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.633 8.249 19.589 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.031 6.854 17.779 1.00 0.00 H new ATOM 0 HE1 HIS A 36 15.874 9.263 14.374 1.00 0.00 H new ATOM 0 HE2 HIS A 36 14.649 7.124 15.155 1.00 0.00 H new ATOM 555 N GLN A 37 14.129 8.330 20.926 1.00 0.00 N ATOM 556 CA GLN A 37 13.016 7.456 21.308 1.00 0.00 C ATOM 557 C GLN A 37 11.699 8.228 21.445 1.00 0.00 C ATOM 558 O GLN A 37 10.695 7.796 20.885 1.00 0.00 O ATOM 559 CB GLN A 37 13.347 6.706 22.611 1.00 0.00 C ATOM 560 CG GLN A 37 14.378 5.580 22.413 1.00 0.00 C ATOM 561 CD GLN A 37 13.852 4.369 21.637 1.00 0.00 C ATOM 562 OE1 GLN A 37 12.668 4.065 21.594 1.00 0.00 O ATOM 563 NE2 GLN A 37 14.721 3.622 20.986 1.00 0.00 N ATOM 0 H GLN A 37 14.925 8.271 21.562 1.00 0.00 H new ATOM 0 HA GLN A 37 12.880 6.729 20.507 1.00 0.00 H new ATOM 0 HB2 GLN A 37 13.729 7.416 23.345 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.431 6.283 23.023 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.243 5.985 21.888 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.726 5.246 23.391 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.713 3.857 21.008 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.401 2.809 20.460 1.00 0.00 H new ATOM 572 N GLU A 38 11.689 9.388 22.112 1.00 0.00 N ATOM 573 CA GLU A 38 10.476 10.211 22.225 1.00 0.00 C ATOM 574 C GLU A 38 9.997 10.766 20.871 1.00 0.00 C ATOM 575 O GLU A 38 8.814 10.645 20.545 1.00 0.00 O ATOM 576 CB GLU A 38 10.676 11.363 23.223 1.00 0.00 C ATOM 577 CG GLU A 38 10.942 10.879 24.659 1.00 0.00 C ATOM 578 CD GLU A 38 10.151 11.704 25.691 1.00 0.00 C ATOM 579 OE1 GLU A 38 10.663 12.744 26.176 1.00 0.00 O1- ATOM 580 OE2 GLU A 38 9.006 11.309 26.023 1.00 0.00 O ATOM 0 H GLU A 38 12.506 9.779 22.582 1.00 0.00 H new ATOM 0 HA GLU A 38 9.697 9.545 22.596 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.512 11.980 22.893 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.790 11.998 23.218 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.668 9.828 24.746 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.008 10.950 24.876 1.00 0.00 H new ATOM 587 N LYS A 39 10.895 11.348 20.062 1.00 0.00 N ATOM 588 CA LYS A 39 10.542 11.987 18.779 1.00 0.00 C ATOM 589 C LYS A 39 10.117 10.968 17.714 1.00 0.00 C ATOM 590 O LYS A 39 9.091 11.150 17.057 1.00 0.00 O ATOM 591 CB LYS A 39 11.730 12.865 18.336 1.00 0.00 C ATOM 592 CG LYS A 39 11.399 13.889 17.233 1.00 0.00 C ATOM 593 CD LYS A 39 11.477 13.388 15.781 1.00 0.00 C ATOM 594 CE LYS A 39 12.905 12.984 15.387 1.00 0.00 C ATOM 595 NZ LYS A 39 13.011 12.668 13.938 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.891 11.390 20.277 1.00 0.00 H new ATOM 0 HA LYS A 39 9.664 12.619 18.914 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.113 13.399 19.205 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.531 12.216 17.982 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.392 14.266 17.409 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.079 14.735 17.338 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.811 12.534 15.656 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.123 14.169 15.109 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.592 13.793 15.634 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.211 12.116 15.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.990 12.400 13.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.374 11.879 13.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.743 13.504 13.380 1.00 0.00 H new ATOM 609 N CYS A 40 10.875 9.880 17.577 1.00 0.00 N ATOM 610 CA CYS A 40 10.626 8.767 16.660 1.00 0.00 C ATOM 611 C CYS A 40 9.297 8.052 17.008 1.00 0.00 C ATOM 612 O CYS A 40 8.481 7.799 16.117 1.00 0.00 O ATOM 613 CB CYS A 40 11.871 7.859 16.731 1.00 0.00 C ATOM 614 SG CYS A 40 12.133 6.858 15.242 1.00 0.00 S ATOM 0 H CYS A 40 11.721 9.744 18.130 1.00 0.00 H new ATOM 0 HA CYS A 40 10.489 9.099 15.631 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.752 8.478 16.901 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.777 7.196 17.591 1.00 0.00 H new ATOM 0 HG CYS A 40 12.789 7.554 14.361 1.00 0.00 H new ATOM 619 N ARG A 41 9.013 7.834 18.306 1.00 0.00 N ATOM 620 CA ARG A 41 7.706 7.362 18.810 1.00 0.00 C ATOM 621 C ARG A 41 6.565 8.316 18.459 1.00 0.00 C ATOM 622 O ARG A 41 5.535 7.858 17.964 1.00 0.00 O ATOM 623 CB ARG A 41 7.788 7.129 20.331 1.00 0.00 C ATOM 624 CG ARG A 41 6.458 6.714 20.982 1.00 0.00 C ATOM 625 CD ARG A 41 6.643 6.281 22.444 1.00 0.00 C ATOM 626 NE ARG A 41 7.140 7.372 23.313 1.00 0.00 N ATOM 627 CZ ARG A 41 7.578 7.242 24.556 1.00 0.00 C ATOM 628 NH1 ARG A 41 7.599 6.089 25.165 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 8.005 8.273 25.227 1.00 0.00 N ATOM 0 H ARG A 41 9.697 7.983 19.048 1.00 0.00 H new ATOM 0 HA ARG A 41 7.479 6.418 18.314 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.532 6.357 20.529 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.143 8.043 20.808 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.757 7.547 20.937 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.017 5.895 20.414 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.691 5.919 22.833 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.342 5.445 22.484 1.00 0.00 H new ATOM 0 HE ARG A 41 7.146 8.312 22.917 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.271 5.252 24.683 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.943 6.024 26.123 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.005 9.197 24.796 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.339 8.156 26.184 1.00 0.00 H new ATOM 643 N TRP A 42 6.731 9.622 18.687 1.00 0.00 N ATOM 644 CA TRP A 42 5.693 10.616 18.383 1.00 0.00 C ATOM 645 C TRP A 42 5.345 10.628 16.889 1.00 0.00 C ATOM 646 O TRP A 42 4.168 10.551 16.531 1.00 0.00 O ATOM 647 CB TRP A 42 6.112 12.009 18.876 1.00 0.00 C ATOM 648 CG TRP A 42 4.967 12.952 19.101 1.00 0.00 C ATOM 649 CD1 TRP A 42 4.427 13.230 20.310 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.175 13.710 18.129 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.360 14.093 20.160 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.146 14.408 18.836 1.00 0.00 C ATOM 653 CE3 TRP A 42 4.205 13.874 16.725 1.00 0.00 C ATOM 654 CZ2 TRP A 42 2.189 15.204 18.187 1.00 0.00 C ATOM 655 CZ3 TRP A 42 3.248 14.670 16.063 1.00 0.00 C ATOM 656 CH2 TRP A 42 2.239 15.329 16.789 1.00 0.00 C ATOM 0 H TRP A 42 7.582 10.020 19.085 1.00 0.00 H new ATOM 0 HA TRP A 42 4.788 10.330 18.919 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.667 11.901 19.808 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.793 12.450 18.148 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.778 12.836 21.252 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.800 14.453 20.933 1.00 0.00 H new ATOM 0 HE3 TRP A 42 4.974 13.381 16.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.425 15.713 18.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.290 14.775 14.989 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.505 15.929 16.273 1.00 0.00 H new ATOM 667 N LEU A 43 6.358 10.634 16.013 1.00 0.00 N ATOM 668 CA LEU A 43 6.176 10.506 14.564 1.00 0.00 C ATOM 669 C LEU A 43 5.482 9.197 14.169 1.00 0.00 C ATOM 670 O LEU A 43 4.481 9.241 13.457 1.00 0.00 O ATOM 671 CB LEU A 43 7.531 10.629 13.841 1.00 0.00 C ATOM 672 CG LEU A 43 8.094 12.055 13.724 1.00 0.00 C ATOM 673 CD1 LEU A 43 9.433 12.006 12.988 1.00 0.00 C ATOM 674 CD2 LEU A 43 7.179 12.979 12.921 1.00 0.00 C ATOM 0 H LEU A 43 7.334 10.729 16.294 1.00 0.00 H new ATOM 0 HA LEU A 43 5.522 11.321 14.254 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.260 10.012 14.366 1.00 0.00 H new ATOM 0 HB3 LEU A 43 7.426 10.215 12.838 1.00 0.00 H new ATOM 0 HG LEU A 43 8.191 12.442 14.738 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.838 13.014 12.902 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.131 11.381 13.545 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.286 11.588 11.992 1.00 0.00 H new ATOM 0 HD21 LEU A 43 7.622 13.974 12.868 1.00 0.00 H new ATOM 0 HD22 LEU A 43 7.055 12.583 11.913 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.206 13.041 13.408 1.00 0.00 H new ATOM 686 N ALA A 44 5.956 8.045 14.649 1.00 0.00 N ATOM 687 CA ALA A 44 5.366 6.743 14.331 1.00 0.00 C ATOM 688 C ALA A 44 3.898 6.616 14.796 1.00 0.00 C ATOM 689 O ALA A 44 3.071 6.038 14.087 1.00 0.00 O ATOM 690 CB ALA A 44 6.248 5.647 14.941 1.00 0.00 C ATOM 0 H ALA A 44 6.762 7.989 15.271 1.00 0.00 H new ATOM 0 HA ALA A 44 5.333 6.634 13.247 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.823 4.669 14.714 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.252 5.713 14.522 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.297 5.779 16.022 1.00 0.00 H new ATOM 696 N SER A 45 3.559 7.193 15.954 1.00 0.00 N ATOM 697 CA SER A 45 2.186 7.271 16.474 1.00 0.00 C ATOM 698 C SER A 45 1.297 8.213 15.641 1.00 0.00 C ATOM 699 O SER A 45 0.161 7.867 15.306 1.00 0.00 O ATOM 700 CB SER A 45 2.235 7.733 17.936 1.00 0.00 C ATOM 701 OG SER A 45 0.950 7.690 18.538 1.00 0.00 O ATOM 0 H SER A 45 4.245 7.629 16.570 1.00 0.00 H new ATOM 0 HA SER A 45 1.738 6.280 16.407 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.922 7.099 18.496 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.627 8.749 17.985 1.00 0.00 H new ATOM 0 HG SER A 45 1.015 7.989 19.469 1.00 0.00 H new ATOM 707 N SER A 46 1.821 9.382 15.249 1.00 0.00 N ATOM 708 CA SER A 46 1.130 10.374 14.407 1.00 0.00 C ATOM 709 C SER A 46 0.894 9.890 12.964 1.00 0.00 C ATOM 710 O SER A 46 -0.131 10.213 12.357 1.00 0.00 O ATOM 711 CB SER A 46 1.945 11.677 14.413 1.00 0.00 C ATOM 712 OG SER A 46 1.268 12.736 13.752 1.00 0.00 O ATOM 0 H SER A 46 2.762 9.674 15.514 1.00 0.00 H new ATOM 0 HA SER A 46 0.139 10.538 14.830 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.154 11.968 15.442 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.906 11.505 13.929 1.00 0.00 H new ATOM 0 HG SER A 46 1.820 13.545 13.780 1.00 0.00 H new