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 -146:sc= 0.921 USER MOD Set 1.2: A 24 CYS SG : rot -149:sc= 1.52 USER MOD Set 1.3: A 36 HIS : no HD1:sc= 0.638 K(o=3.6,f=-12!) USER MOD Set 1.4: A 40 CYS SG : rot 89:sc= 0.565 USER MOD Single : A 22 SER OG : rot -40:sc= 0.0206 USER MOD Single : A 23 GLN : amide:sc=-0.00502 K(o=-0.005,f=-1.8!) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.0819 X(o=-0.082,f=-0.14) 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 79:sc= 0.773 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.619 1.515 21.009 1.00 0.00 N ATOM 244 CA LEU A 18 25.663 2.388 20.317 1.00 0.00 C ATOM 245 C LEU A 18 24.331 1.682 19.992 1.00 0.00 C ATOM 246 O LEU A 18 24.232 0.450 19.966 1.00 0.00 O ATOM 247 CB LEU A 18 26.285 2.949 19.019 1.00 0.00 C ATOM 248 CG LEU A 18 27.634 3.679 19.153 1.00 0.00 C ATOM 249 CD1 LEU A 18 27.964 4.357 17.824 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.637 4.743 20.247 1.00 0.00 C ATOM 0 HA LEU A 18 25.438 3.204 21.003 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.414 2.123 18.320 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.569 3.638 18.570 1.00 0.00 H new ATOM 0 HG LEU A 18 28.376 2.928 19.423 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.918 4.877 17.908 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.029 3.605 17.038 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.181 5.073 17.577 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.617 5.219 20.289 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.878 5.494 20.027 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.419 4.277 21.208 1.00 0.00 H new ATOM 262 N ARG A 19 23.323 2.487 19.651 1.00 0.00 N ATOM 263 CA ARG A 19 22.011 2.069 19.128 1.00 0.00 C ATOM 264 C ARG A 19 21.667 2.894 17.890 1.00 0.00 C ATOM 265 O ARG A 19 22.056 4.060 17.794 1.00 0.00 O ATOM 266 CB ARG A 19 20.948 2.250 20.230 1.00 0.00 C ATOM 267 CG ARG A 19 20.743 0.986 21.083 1.00 0.00 C ATOM 268 CD ARG A 19 19.696 0.036 20.476 1.00 0.00 C ATOM 269 NE ARG A 19 18.316 0.537 20.676 1.00 0.00 N ATOM 270 CZ ARG A 19 17.556 0.367 21.747 1.00 0.00 C ATOM 271 NH1 ARG A 19 17.946 -0.337 22.772 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 16.375 0.914 21.815 1.00 0.00 N ATOM 0 H ARG A 19 23.399 3.501 19.735 1.00 0.00 H new ATOM 0 HA ARG A 19 22.038 1.018 18.839 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.242 3.075 20.879 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.000 2.529 19.770 1.00 0.00 H new ATOM 0 HG2 ARG A 19 21.692 0.460 21.184 1.00 0.00 H new ATOM 0 HG3 ARG A 19 20.430 1.274 22.087 1.00 0.00 H new ATOM 0 HD2 ARG A 19 19.888 -0.083 19.410 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.794 -0.950 20.930 1.00 0.00 H new ATOM 0 HE ARG A 19 17.908 1.069 19.907 1.00 0.00 H new ATOM 0 HH11 ARG A 19 18.865 -0.780 22.767 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.332 -0.445 23.579 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.029 1.479 21.039 1.00 0.00 H new ATOM 0 HH22 ARG A 19 15.797 0.777 22.644 1.00 0.00 H new ATOM 286 N ARG A 20 20.925 2.290 16.955 1.00 0.00 N ATOM 287 CA ARG A 20 20.553 2.887 15.661 1.00 0.00 C ATOM 288 C ARG A 20 19.048 2.811 15.425 1.00 0.00 C ATOM 289 O ARG A 20 18.420 1.798 15.742 1.00 0.00 O ATOM 290 CB ARG A 20 21.368 2.246 14.516 1.00 0.00 C ATOM 291 CG ARG A 20 21.027 0.778 14.191 1.00 0.00 C ATOM 292 CD ARG A 20 21.930 0.213 13.085 1.00 0.00 C ATOM 293 NE ARG A 20 21.646 0.818 11.766 1.00 0.00 N ATOM 294 CZ ARG A 20 22.311 0.609 10.642 1.00 0.00 C ATOM 295 NH1 ARG A 20 23.352 -0.174 10.582 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 21.937 1.190 9.537 1.00 0.00 N ATOM 0 H ARG A 20 20.555 1.347 17.078 1.00 0.00 H new ATOM 0 HA ARG A 20 20.805 3.947 15.682 1.00 0.00 H new ATOM 0 HB2 ARG A 20 21.223 2.841 13.614 1.00 0.00 H new ATOM 0 HB3 ARG A 20 22.426 2.306 14.771 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.133 0.173 15.091 1.00 0.00 H new ATOM 0 HG3 ARG A 20 19.985 0.707 13.880 1.00 0.00 H new ATOM 0 HD2 ARG A 20 22.974 0.389 13.346 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.794 -0.867 13.024 1.00 0.00 H new ATOM 0 HE ARG A 20 20.857 1.462 11.718 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.680 -0.651 11.422 1.00 0.00 H new ATOM 0 HH12 ARG A 20 23.838 -0.309 9.695 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.127 1.810 9.536 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.454 1.025 8.674 1.00 0.00 H new ATOM 310 N CYS A 21 18.479 3.874 14.864 1.00 0.00 N ATOM 311 CA CYS A 21 17.075 3.906 14.473 1.00 0.00 C ATOM 312 C CYS A 21 16.885 3.179 13.130 1.00 0.00 C ATOM 313 O CYS A 21 17.404 3.611 12.095 1.00 0.00 O ATOM 314 CB CYS A 21 16.615 5.363 14.421 1.00 0.00 C ATOM 315 SG CYS A 21 14.831 5.383 14.092 1.00 0.00 S ATOM 0 H CYS A 21 18.981 4.740 14.668 1.00 0.00 H new ATOM 0 HA CYS A 21 16.459 3.381 15.203 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.833 5.864 15.364 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.151 5.903 13.641 1.00 0.00 H new ATOM 0 HG CYS A 21 14.535 6.421 13.367 1.00 0.00 H new ATOM 320 N SER A 22 16.121 2.083 13.139 1.00 0.00 N ATOM 321 CA SER A 22 15.757 1.312 11.937 1.00 0.00 C ATOM 322 C SER A 22 14.891 2.104 10.932 1.00 0.00 C ATOM 323 O SER A 22 14.681 1.652 9.804 1.00 0.00 O ATOM 324 CB SER A 22 15.044 0.017 12.358 1.00 0.00 C ATOM 325 OG SER A 22 15.133 -0.972 11.342 1.00 0.00 O ATOM 0 H SER A 22 15.728 1.696 13.997 1.00 0.00 H new ATOM 0 HA SER A 22 16.685 1.081 11.413 1.00 0.00 H new ATOM 0 HB2 SER A 22 15.487 -0.363 13.279 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.996 0.229 12.572 1.00 0.00 H new ATOM 0 HG SER A 22 15.011 -0.552 10.465 1.00 0.00 H new ATOM 331 N GLN A 23 14.413 3.299 11.310 1.00 0.00 N ATOM 332 CA GLN A 23 13.549 4.160 10.491 1.00 0.00 C ATOM 333 C GLN A 23 14.199 5.517 10.130 1.00 0.00 C ATOM 334 O GLN A 23 13.757 6.158 9.171 1.00 0.00 O ATOM 335 CB GLN A 23 12.205 4.339 11.228 1.00 0.00 C ATOM 336 CG GLN A 23 11.000 4.629 10.316 1.00 0.00 C ATOM 337 CD GLN A 23 10.445 3.374 9.631 1.00 0.00 C ATOM 338 OE1 GLN A 23 11.139 2.633 8.948 1.00 0.00 O ATOM 339 NE2 GLN A 23 9.172 3.072 9.786 1.00 0.00 N ATOM 0 H GLN A 23 14.624 3.704 12.222 1.00 0.00 H new ATOM 0 HA GLN A 23 13.385 3.672 9.530 1.00 0.00 H new ATOM 0 HB2 GLN A 23 11.999 3.436 11.802 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.305 5.155 11.944 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.209 5.093 10.906 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.295 5.351 9.554 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.570 3.672 10.350 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.788 2.238 9.342 1.00 0.00 H new ATOM 348 N CYS A 24 15.272 5.922 10.830 1.00 0.00 N ATOM 349 CA CYS A 24 15.932 7.229 10.667 1.00 0.00 C ATOM 350 C CYS A 24 17.429 7.136 10.277 1.00 0.00 C ATOM 351 O CYS A 24 17.999 8.118 9.797 1.00 0.00 O ATOM 352 CB CYS A 24 15.768 8.053 11.960 1.00 0.00 C ATOM 353 SG CYS A 24 14.050 8.124 12.558 1.00 0.00 S ATOM 0 H CYS A 24 15.714 5.338 11.540 1.00 0.00 H new ATOM 0 HA CYS A 24 15.438 7.724 9.831 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.399 7.623 12.738 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.126 9.067 11.784 1.00 0.00 H new ATOM 0 HG CYS A 24 13.850 9.254 13.169 1.00 0.00 H new ATOM 358 N GLY A 25 18.084 5.985 10.484 1.00 0.00 N ATOM 359 CA GLY A 25 19.484 5.723 10.106 1.00 0.00 C ATOM 360 C GLY A 25 20.561 6.347 11.011 1.00 0.00 C ATOM 361 O GLY A 25 21.729 5.962 10.921 1.00 0.00 O ATOM 0 H GLY A 25 17.642 5.183 10.934 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.637 4.644 10.086 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.638 6.086 9.090 1.00 0.00 H new ATOM 365 N ILE A 26 20.192 7.289 11.888 1.00 0.00 N ATOM 366 CA ILE A 26 21.067 7.904 12.901 1.00 0.00 C ATOM 367 C ILE A 26 21.549 6.885 13.955 1.00 0.00 C ATOM 368 O ILE A 26 20.875 5.882 14.211 1.00 0.00 O ATOM 369 CB ILE A 26 20.333 9.117 13.531 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.293 10.004 14.359 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.106 8.684 14.357 1.00 0.00 C ATOM 372 CD1 ILE A 26 20.713 11.373 14.739 1.00 0.00 C ATOM 0 H ILE A 26 19.242 7.659 11.915 1.00 0.00 H new ATOM 0 HA ILE A 26 21.976 8.261 12.417 1.00 0.00 H new ATOM 0 HB ILE A 26 19.964 9.725 12.705 1.00 0.00 H new ATOM 0 HG12 ILE A 26 21.566 9.472 15.270 1.00 0.00 H new ATOM 0 HG13 ILE A 26 22.211 10.156 13.791 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.623 9.565 14.780 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.402 8.157 13.713 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.425 8.023 15.163 1.00 0.00 H new ATOM 0 HD11 ILE A 26 21.449 11.932 15.318 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.466 11.928 13.834 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.812 11.233 15.336 1.00 0.00 H new ATOM 384 N LEU A 27 22.687 7.170 14.602 1.00 0.00 N ATOM 385 CA LEU A 27 23.247 6.403 15.721 1.00 0.00 C ATOM 386 C LEU A 27 23.466 7.308 16.944 1.00 0.00 C ATOM 387 O LEU A 27 24.013 8.405 16.811 1.00 0.00 O ATOM 388 CB LEU A 27 24.586 5.742 15.334 1.00 0.00 C ATOM 389 CG LEU A 27 24.485 4.633 14.270 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.663 5.153 12.842 1.00 0.00 C ATOM 391 CD2 LEU A 27 25.570 3.578 14.503 1.00 0.00 C ATOM 0 H LEU A 27 23.264 7.972 14.350 1.00 0.00 H new ATOM 0 HA LEU A 27 22.528 5.622 15.970 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.262 6.515 14.968 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.039 5.322 16.232 1.00 0.00 H new ATOM 0 HG LEU A 27 23.483 4.216 14.372 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.581 4.323 12.140 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.890 5.890 12.624 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.645 5.616 12.743 1.00 0.00 H new ATOM 0 HD21 LEU A 27 25.489 2.799 13.745 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.552 4.046 14.439 1.00 0.00 H new ATOM 0 HD23 LEU A 27 25.442 3.137 15.492 1.00 0.00 H new ATOM 403 N LEU A 28 23.076 6.827 18.130 1.00 0.00 N ATOM 404 CA LEU A 28 23.195 7.521 19.422 1.00 0.00 C ATOM 405 C LEU A 28 23.879 6.602 20.464 1.00 0.00 C ATOM 406 O LEU A 28 23.767 5.376 20.351 1.00 0.00 O ATOM 407 CB LEU A 28 21.799 7.946 19.946 1.00 0.00 C ATOM 408 CG LEU A 28 20.984 9.032 19.209 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.810 10.255 18.818 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.234 8.507 17.984 1.00 0.00 C ATOM 0 H LEU A 28 22.651 5.905 18.222 1.00 0.00 H new ATOM 0 HA LEU A 28 23.803 8.413 19.272 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.181 7.049 19.982 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.930 8.284 20.974 1.00 0.00 H new ATOM 0 HG LEU A 28 20.247 9.345 19.949 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.173 10.975 18.305 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.228 10.714 19.714 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.620 9.950 18.155 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.684 9.324 17.517 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.947 8.094 17.270 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.536 7.728 18.291 1.00 0.00 H new ATOM 422 N PRO A 29 24.565 7.157 21.488 1.00 0.00 N ATOM 423 CA PRO A 29 25.249 6.364 22.514 1.00 0.00 C ATOM 424 C PRO A 29 24.279 5.709 23.511 1.00 0.00 C ATOM 425 O PRO A 29 24.077 4.498 23.447 1.00 0.00 O ATOM 426 CB PRO A 29 26.254 7.322 23.168 1.00 0.00 C ATOM 427 CG PRO A 29 25.630 8.705 22.970 1.00 0.00 C ATOM 428 CD PRO A 29 24.882 8.573 21.644 1.00 0.00 C ATOM 0 HA PRO A 29 25.763 5.506 22.079 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.393 7.094 24.225 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.234 7.255 22.696 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.956 8.962 23.787 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.390 9.485 22.926 1.00 0.00 H new ATOM 0 HD2 PRO A 29 23.974 9.176 21.649 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.495 8.927 20.815 1.00 0.00 H new ATOM 436 N LEU A 30 23.667 6.488 24.416 1.00 0.00 N ATOM 437 CA LEU A 30 22.733 5.999 25.447 1.00 0.00 C ATOM 438 C LEU A 30 21.801 7.098 26.011 1.00 0.00 C ATOM 439 O LEU A 30 20.586 6.913 25.935 1.00 0.00 O ATOM 440 CB LEU A 30 23.521 5.282 26.575 1.00 0.00 C ATOM 441 CG LEU A 30 23.286 3.759 26.627 1.00 0.00 C ATOM 442 CD1 LEU A 30 24.280 3.107 27.591 1.00 0.00 C ATOM 443 CD2 LEU A 30 21.870 3.421 27.101 1.00 0.00 C ATOM 0 H LEU A 30 23.809 7.497 24.454 1.00 0.00 H new ATOM 0 HA LEU A 30 22.068 5.284 24.963 1.00 0.00 H new ATOM 0 HB2 LEU A 30 24.586 5.471 26.439 1.00 0.00 H new ATOM 0 HB3 LEU A 30 23.240 5.717 27.534 1.00 0.00 H new ATOM 0 HG LEU A 30 23.423 3.378 25.615 1.00 0.00 H new ATOM 0 HD11 LEU A 30 24.106 2.031 27.621 1.00 0.00 H new ATOM 0 HD12 LEU A 30 25.297 3.301 27.251 1.00 0.00 H new ATOM 0 HD13 LEU A 30 24.146 3.524 28.589 1.00 0.00 H new ATOM 0 HD21 LEU A 30 21.743 2.339 27.124 1.00 0.00 H new ATOM 0 HD22 LEU A 30 21.715 3.826 28.101 1.00 0.00 H new ATOM 0 HD23 LEU A 30 21.143 3.857 26.416 1.00 0.00 H new ATOM 455 N PRO A 31 22.289 8.250 26.530 1.00 0.00 N ATOM 456 CA PRO A 31 21.397 9.293 27.054 1.00 0.00 C ATOM 457 C PRO A 31 20.696 10.112 25.953 1.00 0.00 C ATOM 458 O PRO A 31 19.509 10.410 26.079 1.00 0.00 O ATOM 459 CB PRO A 31 22.266 10.164 27.967 1.00 0.00 C ATOM 460 CG PRO A 31 23.684 9.973 27.433 1.00 0.00 C ATOM 461 CD PRO A 31 23.675 8.547 26.882 1.00 0.00 C ATOM 0 HA PRO A 31 20.568 8.844 27.601 1.00 0.00 H new ATOM 0 HB2 PRO A 31 21.963 11.210 27.925 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.187 9.851 29.008 1.00 0.00 H new ATOM 0 HG2 PRO A 31 23.921 10.701 26.657 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.428 10.093 28.220 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.324 8.463 26.010 1.00 0.00 H new ATOM 0 HD3 PRO A 31 24.047 7.841 27.625 1.00 0.00 H new ATOM 469 N ILE A 32 21.381 10.432 24.844 1.00 0.00 N ATOM 470 CA ILE A 32 20.779 11.145 23.694 1.00 0.00 C ATOM 471 C ILE A 32 19.780 10.252 22.931 1.00 0.00 C ATOM 472 O ILE A 32 18.819 10.754 22.346 1.00 0.00 O ATOM 473 CB ILE A 32 21.867 11.736 22.755 1.00 0.00 C ATOM 474 CG1 ILE A 32 22.867 12.641 23.521 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.234 12.582 21.634 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.191 11.938 23.840 1.00 0.00 C ATOM 0 H ILE A 32 22.367 10.206 24.714 1.00 0.00 H new ATOM 0 HA ILE A 32 20.212 11.986 24.093 1.00 0.00 H new ATOM 0 HB ILE A 32 22.397 10.881 22.334 1.00 0.00 H new ATOM 0 HG12 ILE A 32 23.070 13.532 22.927 1.00 0.00 H new ATOM 0 HG13 ILE A 32 22.407 12.975 24.451 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.019 12.982 20.993 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.565 11.958 21.041 1.00 0.00 H new ATOM 0 HG23 ILE A 32 20.670 13.405 22.073 1.00 0.00 H new ATOM 0 HD11 ILE A 32 24.847 12.624 24.376 1.00 0.00 H new ATOM 0 HD12 ILE A 32 23.998 11.062 24.459 1.00 0.00 H new ATOM 0 HD13 ILE A 32 24.671 11.628 22.912 1.00 0.00 H new ATOM 488 N LEU A 33 19.937 8.921 22.995 1.00 0.00 N ATOM 489 CA LEU A 33 18.985 7.956 22.426 1.00 0.00 C ATOM 490 C LEU A 33 17.555 8.170 22.949 1.00 0.00 C ATOM 491 O LEU A 33 16.609 8.021 22.184 1.00 0.00 O ATOM 492 CB LEU A 33 19.476 6.526 22.726 1.00 0.00 C ATOM 493 CG LEU A 33 18.630 5.397 22.105 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.765 5.336 20.582 1.00 0.00 C ATOM 495 CD2 LEU A 33 19.071 4.062 22.701 1.00 0.00 C ATOM 0 H LEU A 33 20.737 8.480 23.448 1.00 0.00 H new ATOM 0 HA LEU A 33 18.943 8.111 21.348 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.501 6.429 22.368 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.501 6.387 23.807 1.00 0.00 H new ATOM 0 HG LEU A 33 17.584 5.602 22.333 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.150 4.524 20.194 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.435 6.280 20.149 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.807 5.160 20.316 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.478 3.257 22.268 1.00 0.00 H new ATOM 0 HD22 LEU A 33 20.125 3.896 22.480 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.925 4.080 23.781 1.00 0.00 H new ATOM 507 N ASN A 34 17.389 8.571 24.215 1.00 0.00 N ATOM 508 CA ASN A 34 16.083 8.880 24.806 1.00 0.00 C ATOM 509 C ASN A 34 15.339 10.005 24.054 1.00 0.00 C ATOM 510 O ASN A 34 14.129 9.900 23.838 1.00 0.00 O ATOM 511 CB ASN A 34 16.296 9.223 26.290 1.00 0.00 C ATOM 512 CG ASN A 34 14.990 9.475 27.025 1.00 0.00 C ATOM 513 OD1 ASN A 34 14.607 10.605 27.291 1.00 0.00 O ATOM 514 ND2 ASN A 34 14.266 8.436 27.381 1.00 0.00 N ATOM 0 H ASN A 34 18.166 8.691 24.864 1.00 0.00 H new ATOM 0 HA ASN A 34 15.437 8.006 24.718 1.00 0.00 H new ATOM 0 HB2 ASN A 34 16.830 8.406 26.775 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.929 10.107 26.368 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.386 8.574 27.878 1.00 0.00 H new ATOM 0 HD22 ASN A 34 14.584 7.493 27.160 1.00 0.00 H new ATOM 521 N GLN A 35 16.059 11.040 23.598 1.00 0.00 N ATOM 522 CA GLN A 35 15.497 12.127 22.788 1.00 0.00 C ATOM 523 C GLN A 35 15.039 11.625 21.410 1.00 0.00 C ATOM 524 O GLN A 35 13.937 11.968 20.973 1.00 0.00 O ATOM 525 CB GLN A 35 16.527 13.263 22.639 1.00 0.00 C ATOM 526 CG GLN A 35 15.904 14.532 22.030 1.00 0.00 C ATOM 527 CD GLN A 35 16.956 15.602 21.742 1.00 0.00 C ATOM 528 OE1 GLN A 35 17.483 16.259 22.633 1.00 0.00 O ATOM 529 NE2 GLN A 35 17.306 15.826 20.491 1.00 0.00 N ATOM 0 H GLN A 35 17.056 11.146 23.783 1.00 0.00 H new ATOM 0 HA GLN A 35 14.617 12.512 23.304 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.949 13.500 23.616 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.350 12.925 22.009 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.386 14.275 21.106 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.156 14.933 22.714 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.878 15.288 19.737 1.00 0.00 H new ATOM 0 HE22 GLN A 35 18.005 16.537 20.277 1.00 0.00 H new ATOM 538 N HIS A 36 15.844 10.789 20.733 1.00 0.00 N ATOM 539 CA HIS A 36 15.411 10.187 19.468 1.00 0.00 C ATOM 540 C HIS A 36 14.203 9.274 19.684 1.00 0.00 C ATOM 541 O HIS A 36 13.215 9.418 18.974 1.00 0.00 O ATOM 542 CB HIS A 36 16.538 9.430 18.747 1.00 0.00 C ATOM 543 CG HIS A 36 16.136 9.106 17.323 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.221 9.974 16.261 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.479 7.990 16.868 1.00 0.00 C ATOM 546 CE1 HIS A 36 15.635 9.407 15.197 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.147 8.184 15.509 1.00 0.00 N ATOM 0 H HIS A 36 16.780 10.520 21.036 1.00 0.00 H new ATOM 0 HA HIS A 36 15.121 11.012 18.818 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.446 10.033 18.746 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.767 8.510 19.284 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.253 7.110 17.452 1.00 0.00 H new ATOM 0 HE1 HIS A 36 15.562 9.865 14.222 1.00 0.00 H new ATOM 0 HE2 HIS A 36 14.647 7.541 14.895 1.00 0.00 H new ATOM 555 N GLN A 37 14.244 8.386 20.683 1.00 0.00 N ATOM 556 CA GLN A 37 13.163 7.449 20.995 1.00 0.00 C ATOM 557 C GLN A 37 11.813 8.156 21.161 1.00 0.00 C ATOM 558 O GLN A 37 10.873 7.800 20.455 1.00 0.00 O ATOM 559 CB GLN A 37 13.512 6.627 22.250 1.00 0.00 C ATOM 560 CG GLN A 37 14.491 5.476 21.960 1.00 0.00 C ATOM 561 CD GLN A 37 13.861 4.348 21.141 1.00 0.00 C ATOM 562 OE1 GLN A 37 12.774 3.859 21.424 1.00 0.00 O ATOM 563 NE2 GLN A 37 14.508 3.889 20.089 1.00 0.00 N ATOM 0 H GLN A 37 15.045 8.298 21.308 1.00 0.00 H new ATOM 0 HA GLN A 37 13.062 6.771 20.147 1.00 0.00 H new ATOM 0 HB2 GLN A 37 13.947 7.287 23.001 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.596 6.219 22.677 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.355 5.868 21.424 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.858 5.072 22.904 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.414 4.282 19.836 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.102 3.140 19.527 1.00 0.00 H new ATOM 572 N GLU A 38 11.697 9.172 22.025 1.00 0.00 N ATOM 573 CA GLU A 38 10.406 9.849 22.228 1.00 0.00 C ATOM 574 C GLU A 38 9.886 10.560 20.964 1.00 0.00 C ATOM 575 O GLU A 38 8.692 10.478 20.669 1.00 0.00 O ATOM 576 CB GLU A 38 10.429 10.781 23.454 1.00 0.00 C ATOM 577 CG GLU A 38 11.278 12.053 23.319 1.00 0.00 C ATOM 578 CD GLU A 38 11.114 12.953 24.560 1.00 0.00 C ATOM 579 OE1 GLU A 38 10.196 13.810 24.573 1.00 0.00 O1- ATOM 580 OE2 GLU A 38 11.899 12.821 25.530 1.00 0.00 O ATOM 0 H GLU A 38 12.465 9.540 22.587 1.00 0.00 H new ATOM 0 HA GLU A 38 9.684 9.060 22.439 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.404 11.075 23.681 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.795 10.213 24.310 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.327 11.784 23.195 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.981 12.601 22.425 1.00 0.00 H new ATOM 587 N LYS A 39 10.765 11.206 20.181 1.00 0.00 N ATOM 588 CA LYS A 39 10.377 11.943 18.965 1.00 0.00 C ATOM 589 C LYS A 39 10.005 10.992 17.824 1.00 0.00 C ATOM 590 O LYS A 39 8.954 11.159 17.209 1.00 0.00 O ATOM 591 CB LYS A 39 11.509 12.923 18.593 1.00 0.00 C ATOM 592 CG LYS A 39 11.069 14.086 17.679 1.00 0.00 C ATOM 593 CD LYS A 39 10.980 13.788 16.169 1.00 0.00 C ATOM 594 CE LYS A 39 12.319 13.416 15.512 1.00 0.00 C ATOM 595 NZ LYS A 39 13.263 14.565 15.465 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.766 11.233 20.373 1.00 0.00 H new ATOM 0 HA LYS A 39 9.475 12.524 19.158 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.931 13.336 19.509 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.305 12.368 18.097 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.091 14.431 18.015 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.765 14.912 17.822 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.275 12.972 16.014 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.572 14.663 15.662 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.776 12.595 16.064 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.137 13.057 14.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.151 14.266 15.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.839 15.340 14.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.459 14.893 16.432 1.00 0.00 H new ATOM 609 N CYS A 40 10.828 9.973 17.579 1.00 0.00 N ATOM 610 CA CYS A 40 10.635 8.937 16.564 1.00 0.00 C ATOM 611 C CYS A 40 9.342 8.133 16.830 1.00 0.00 C ATOM 612 O CYS A 40 8.522 7.961 15.924 1.00 0.00 O ATOM 613 CB CYS A 40 11.919 8.087 16.570 1.00 0.00 C ATOM 614 SG CYS A 40 12.152 7.115 15.059 1.00 0.00 S ATOM 0 H CYS A 40 11.690 9.841 18.109 1.00 0.00 H new ATOM 0 HA CYS A 40 10.487 9.354 15.568 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.779 8.743 16.706 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.894 7.412 17.426 1.00 0.00 H new ATOM 0 HG CYS A 40 12.802 7.823 14.184 1.00 0.00 H new ATOM 619 N ARG A 41 9.091 7.738 18.092 1.00 0.00 N ATOM 620 CA ARG A 41 7.829 7.109 18.534 1.00 0.00 C ATOM 621 C ARG A 41 6.619 8.026 18.342 1.00 0.00 C ATOM 622 O ARG A 41 5.619 7.586 17.776 1.00 0.00 O ATOM 623 CB ARG A 41 7.925 6.675 20.009 1.00 0.00 C ATOM 624 CG ARG A 41 8.799 5.421 20.204 1.00 0.00 C ATOM 625 CD ARG A 41 9.191 5.195 21.672 1.00 0.00 C ATOM 626 NE ARG A 41 8.022 5.055 22.565 1.00 0.00 N ATOM 627 CZ ARG A 41 8.035 5.101 23.886 1.00 0.00 C ATOM 628 NH1 ARG A 41 9.142 5.223 24.567 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 6.923 5.027 24.561 1.00 0.00 N ATOM 0 H ARG A 41 9.769 7.848 18.846 1.00 0.00 H new ATOM 0 HA ARG A 41 7.681 6.231 17.905 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.336 7.495 20.599 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.924 6.478 20.391 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.261 4.547 19.837 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.702 5.515 19.601 1.00 0.00 H new ATOM 0 HD2 ARG A 41 9.806 4.298 21.744 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.803 6.030 22.012 1.00 0.00 H new ATOM 0 HE ARG A 41 7.117 4.909 22.118 1.00 0.00 H new ATOM 0 HH11 ARG A 41 10.036 5.286 24.080 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.113 5.255 25.586 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.034 4.933 24.070 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.942 5.063 25.580 1.00 0.00 H new ATOM 643 N TRP A 42 6.700 9.290 18.769 1.00 0.00 N ATOM 644 CA TRP A 42 5.611 10.265 18.602 1.00 0.00 C ATOM 645 C TRP A 42 5.266 10.497 17.124 1.00 0.00 C ATOM 646 O TRP A 42 4.092 10.463 16.752 1.00 0.00 O ATOM 647 CB TRP A 42 5.980 11.586 19.291 1.00 0.00 C ATOM 648 CG TRP A 42 4.916 12.641 19.248 1.00 0.00 C ATOM 649 CD1 TRP A 42 3.959 12.823 20.187 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.662 13.651 18.218 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.133 13.865 19.814 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.511 14.406 18.604 1.00 0.00 C ATOM 653 CE3 TRP A 42 5.278 14.006 16.997 1.00 0.00 C ATOM 654 CZ2 TRP A 42 2.996 15.448 17.819 1.00 0.00 C ATOM 655 CZ3 TRP A 42 4.766 15.047 16.197 1.00 0.00 C ATOM 656 CH2 TRP A 42 3.626 15.766 16.604 1.00 0.00 C ATOM 0 H TRP A 42 7.521 9.669 19.241 1.00 0.00 H new ATOM 0 HA TRP A 42 4.719 9.853 19.074 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.224 11.379 20.333 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.882 11.982 18.825 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.857 12.241 21.091 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.341 14.194 20.366 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.157 13.470 16.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.126 15.999 18.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 5.252 15.295 15.265 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.237 16.560 15.984 1.00 0.00 H new ATOM 667 N LEU A 43 6.281 10.672 16.271 1.00 0.00 N ATOM 668 CA LEU A 43 6.126 10.859 14.828 1.00 0.00 C ATOM 669 C LEU A 43 5.505 9.618 14.172 1.00 0.00 C ATOM 670 O LEU A 43 4.504 9.744 13.470 1.00 0.00 O ATOM 671 CB LEU A 43 7.498 11.249 14.241 1.00 0.00 C ATOM 672 CG LEU A 43 7.478 11.745 12.780 1.00 0.00 C ATOM 673 CD1 LEU A 43 8.741 12.568 12.508 1.00 0.00 C ATOM 674 CD2 LEU A 43 7.450 10.615 11.744 1.00 0.00 C ATOM 0 H LEU A 43 7.255 10.688 16.574 1.00 0.00 H new ATOM 0 HA LEU A 43 5.427 11.668 14.617 1.00 0.00 H new ATOM 0 HB2 LEU A 43 7.932 12.030 14.866 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.160 10.385 14.304 1.00 0.00 H new ATOM 0 HG LEU A 43 6.563 12.327 12.675 1.00 0.00 H new ATOM 0 HD11 LEU A 43 8.731 12.920 11.477 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.770 13.423 13.183 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.622 11.947 12.670 1.00 0.00 H new ATOM 0 HD21 LEU A 43 7.437 11.041 10.741 1.00 0.00 H new ATOM 0 HD22 LEU A 43 8.336 9.991 11.862 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.557 10.008 11.892 1.00 0.00 H new ATOM 686 N ALA A 44 6.033 8.419 14.439 1.00 0.00 N ATOM 687 CA ALA A 44 5.497 7.164 13.906 1.00 0.00 C ATOM 688 C ALA A 44 4.048 6.888 14.360 1.00 0.00 C ATOM 689 O ALA A 44 3.227 6.428 13.563 1.00 0.00 O ATOM 690 CB ALA A 44 6.434 6.018 14.308 1.00 0.00 C ATOM 0 H ALA A 44 6.850 8.292 15.036 1.00 0.00 H new ATOM 0 HA ALA A 44 5.452 7.246 12.820 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.046 5.077 13.917 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.427 6.199 13.898 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.495 5.962 15.395 1.00 0.00 H new ATOM 696 N SER A 45 3.712 7.206 15.616 1.00 0.00 N ATOM 697 CA SER A 45 2.348 7.103 16.157 1.00 0.00 C ATOM 698 C SER A 45 1.384 8.108 15.502 1.00 0.00 C ATOM 699 O SER A 45 0.261 7.749 15.135 1.00 0.00 O ATOM 700 CB SER A 45 2.390 7.314 17.676 1.00 0.00 C ATOM 701 OG SER A 45 1.118 7.094 18.268 1.00 0.00 O ATOM 0 H SER A 45 4.390 7.548 16.297 1.00 0.00 H new ATOM 0 HA SER A 45 1.968 6.107 15.929 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.120 6.636 18.118 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.723 8.329 17.894 1.00 0.00 H new ATOM 0 HG SER A 45 1.179 7.235 19.236 1.00 0.00 H new ATOM 707 N SER A 46 1.829 9.355 15.292 1.00 0.00 N ATOM 708 CA SER A 46 1.043 10.416 14.637 1.00 0.00 C ATOM 709 C SER A 46 0.848 10.178 13.131 1.00 0.00 C ATOM 710 O SER A 46 -0.207 10.511 12.584 1.00 0.00 O ATOM 711 CB SER A 46 1.709 11.784 14.841 1.00 0.00 C ATOM 712 OG SER A 46 1.804 12.096 16.221 1.00 0.00 O ATOM 0 H SER A 46 2.759 9.662 15.576 1.00 0.00 H new ATOM 0 HA SER A 46 0.060 10.397 15.108 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.704 11.780 14.395 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.133 12.554 14.328 1.00 0.00 H new ATOM 0 HG SER A 46 2.561 11.614 16.614 1.00 0.00 H new