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 -129:sc= 1 USER MOD Set 1.2: A 24 CYS SG : rot -139:sc= 1.43 USER MOD Set 1.3: A 36 HIS : no HD1:sc= 0.657 K(o=3.4,f=-12!) USER MOD Set 1.4: A 40 CYS SG : rot 95:sc= 0.342 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.12) 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= -0.0695 X(o=-0.069,f=-0.069) 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 177:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.531 1.803 21.185 1.00 0.00 N ATOM 244 CA LEU A 18 25.700 2.613 20.290 1.00 0.00 C ATOM 245 C LEU A 18 24.413 1.872 19.896 1.00 0.00 C ATOM 246 O LEU A 18 24.383 0.639 19.811 1.00 0.00 O ATOM 247 CB LEU A 18 26.480 3.009 19.020 1.00 0.00 C ATOM 248 CG LEU A 18 27.764 3.836 19.226 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.293 4.283 17.867 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.549 5.085 20.078 1.00 0.00 C ATOM 0 HA LEU A 18 25.427 3.517 20.835 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.745 2.097 18.485 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.811 3.575 18.372 1.00 0.00 H new ATOM 0 HG LEU A 18 28.469 3.191 19.750 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.202 4.869 18.005 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.515 3.407 17.257 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.541 4.893 17.366 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.493 5.620 20.183 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.816 5.732 19.596 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.185 4.795 21.063 1.00 0.00 H new ATOM 262 N ARG A 19 23.370 2.638 19.573 1.00 0.00 N ATOM 263 CA ARG A 19 22.053 2.145 19.139 1.00 0.00 C ATOM 264 C ARG A 19 21.593 2.914 17.903 1.00 0.00 C ATOM 265 O ARG A 19 21.733 4.138 17.849 1.00 0.00 O ATOM 266 CB ARG A 19 21.057 2.285 20.312 1.00 0.00 C ATOM 267 CG ARG A 19 20.476 0.947 20.796 1.00 0.00 C ATOM 268 CD ARG A 19 19.370 0.420 19.873 1.00 0.00 C ATOM 269 NE ARG A 19 18.871 -0.890 20.338 1.00 0.00 N ATOM 270 CZ ARG A 19 17.728 -1.469 20.010 1.00 0.00 C ATOM 271 NH1 ARG A 19 16.882 -0.924 19.183 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 17.413 -2.628 20.515 1.00 0.00 N ATOM 0 H ARG A 19 23.416 3.656 19.606 1.00 0.00 H new ATOM 0 HA ARG A 19 22.111 1.092 18.862 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.559 2.775 21.146 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.238 2.936 20.005 1.00 0.00 H new ATOM 0 HG2 ARG A 19 21.275 0.209 20.859 1.00 0.00 H new ATOM 0 HG3 ARG A 19 20.077 1.071 21.803 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.548 1.135 19.840 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.753 0.327 18.857 1.00 0.00 H new ATOM 0 HE ARG A 19 19.473 -1.404 20.982 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.091 -0.018 18.763 1.00 0.00 H new ATOM 0 HH12 ARG A 19 16.011 -1.403 18.955 1.00 0.00 H new ATOM 0 HH21 ARG A 19 18.048 -3.091 21.165 1.00 0.00 H new ATOM 0 HH22 ARG A 19 16.531 -3.072 20.260 1.00 0.00 H new ATOM 286 N ARG A 20 21.035 2.192 16.926 1.00 0.00 N ATOM 287 CA ARG A 20 20.540 2.728 15.648 1.00 0.00 C ATOM 288 C ARG A 20 19.016 2.653 15.528 1.00 0.00 C ATOM 289 O ARG A 20 18.383 1.785 16.137 1.00 0.00 O ATOM 290 CB ARG A 20 21.251 2.060 14.450 1.00 0.00 C ATOM 291 CG ARG A 20 21.088 0.535 14.267 1.00 0.00 C ATOM 292 CD ARG A 20 22.156 -0.322 14.976 1.00 0.00 C ATOM 293 NE ARG A 20 21.714 -0.864 16.281 1.00 0.00 N ATOM 294 CZ ARG A 20 22.502 -1.274 17.263 1.00 0.00 C ATOM 295 NH1 ARG A 20 23.795 -1.144 17.221 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 22.001 -1.820 18.332 1.00 0.00 N ATOM 0 H ARG A 20 20.910 1.183 17.003 1.00 0.00 H new ATOM 0 HA ARG A 20 20.790 3.789 15.630 1.00 0.00 H new ATOM 0 HB2 ARG A 20 20.898 2.545 13.540 1.00 0.00 H new ATOM 0 HB3 ARG A 20 22.317 2.274 14.533 1.00 0.00 H new ATOM 0 HG2 ARG A 20 20.105 0.243 14.636 1.00 0.00 H new ATOM 0 HG3 ARG A 20 21.109 0.307 13.201 1.00 0.00 H new ATOM 0 HD2 ARG A 20 22.436 -1.150 14.325 1.00 0.00 H new ATOM 0 HD3 ARG A 20 23.051 0.281 15.127 1.00 0.00 H new ATOM 0 HE ARG A 20 20.708 -0.928 16.438 1.00 0.00 H new ATOM 0 HH11 ARG A 20 24.238 -0.713 16.410 1.00 0.00 H new ATOM 0 HH12 ARG A 20 24.366 -1.473 17.999 1.00 0.00 H new ATOM 0 HH21 ARG A 20 20.991 -1.936 18.420 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.618 -2.132 19.082 1.00 0.00 H new ATOM 310 N CYS A 21 18.451 3.546 14.713 1.00 0.00 N ATOM 311 CA CYS A 21 17.021 3.640 14.421 1.00 0.00 C ATOM 312 C CYS A 21 16.731 3.084 13.015 1.00 0.00 C ATOM 313 O CYS A 21 17.223 3.606 12.009 1.00 0.00 O ATOM 314 CB CYS A 21 16.602 5.107 14.577 1.00 0.00 C ATOM 315 SG CYS A 21 14.816 5.275 14.291 1.00 0.00 S ATOM 0 H CYS A 21 18.999 4.251 14.220 1.00 0.00 H new ATOM 0 HA CYS A 21 16.435 3.037 15.115 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.854 5.462 15.576 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.152 5.728 13.870 1.00 0.00 H new ATOM 0 HG CYS A 21 14.603 6.214 13.417 1.00 0.00 H new ATOM 320 N SER A 22 15.923 2.022 12.949 1.00 0.00 N ATOM 321 CA SER A 22 15.561 1.308 11.710 1.00 0.00 C ATOM 322 C SER A 22 14.803 2.175 10.682 1.00 0.00 C ATOM 323 O SER A 22 14.736 1.826 9.501 1.00 0.00 O ATOM 324 CB SER A 22 14.740 0.063 12.080 1.00 0.00 C ATOM 325 OG SER A 22 14.679 -0.863 11.005 1.00 0.00 O ATOM 0 H SER A 22 15.487 1.619 13.778 1.00 0.00 H new ATOM 0 HA SER A 22 16.491 1.027 11.215 1.00 0.00 H new ATOM 0 HB2 SER A 22 15.183 -0.419 12.951 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.730 0.363 12.360 1.00 0.00 H new ATOM 0 HG SER A 22 14.151 -1.643 11.275 1.00 0.00 H new ATOM 331 N GLN A 23 14.270 3.330 11.105 1.00 0.00 N ATOM 332 CA GLN A 23 13.487 4.257 10.270 1.00 0.00 C ATOM 333 C GLN A 23 14.178 5.619 10.032 1.00 0.00 C ATOM 334 O GLN A 23 13.674 6.408 9.225 1.00 0.00 O ATOM 335 CB GLN A 23 12.087 4.438 10.887 1.00 0.00 C ATOM 336 CG GLN A 23 11.266 3.136 10.877 1.00 0.00 C ATOM 337 CD GLN A 23 9.830 3.323 11.377 1.00 0.00 C ATOM 338 OE1 GLN A 23 9.520 4.149 12.226 1.00 0.00 O ATOM 339 NE2 GLN A 23 8.882 2.567 10.863 1.00 0.00 N ATOM 0 H GLN A 23 14.374 3.656 12.066 1.00 0.00 H new ATOM 0 HA GLN A 23 13.402 3.808 9.281 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.189 4.792 11.913 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.547 5.208 10.336 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.241 2.738 9.863 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.767 2.394 11.499 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.113 1.871 10.154 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.917 2.678 11.174 1.00 0.00 H new ATOM 348 N CYS A 24 15.337 5.873 10.662 1.00 0.00 N ATOM 349 CA CYS A 24 16.048 7.162 10.611 1.00 0.00 C ATOM 350 C CYS A 24 17.543 7.042 10.225 1.00 0.00 C ATOM 351 O CYS A 24 18.119 7.999 9.704 1.00 0.00 O ATOM 352 CB CYS A 24 15.914 7.875 11.972 1.00 0.00 C ATOM 353 SG CYS A 24 14.197 7.980 12.561 1.00 0.00 S ATOM 0 H CYS A 24 15.815 5.175 11.232 1.00 0.00 H new ATOM 0 HA CYS A 24 15.578 7.744 9.818 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.513 7.346 12.713 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.325 8.881 11.890 1.00 0.00 H new ATOM 0 HG CYS A 24 13.989 9.151 13.086 1.00 0.00 H new ATOM 358 N GLY A 25 18.183 5.894 10.479 1.00 0.00 N ATOM 359 CA GLY A 25 19.585 5.610 10.129 1.00 0.00 C ATOM 360 C GLY A 25 20.655 6.275 11.016 1.00 0.00 C ATOM 361 O GLY A 25 21.839 5.965 10.875 1.00 0.00 O ATOM 0 H GLY A 25 17.727 5.111 10.948 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.735 4.531 10.162 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.751 5.923 9.098 1.00 0.00 H new ATOM 365 N ILE A 26 20.263 7.171 11.930 1.00 0.00 N ATOM 366 CA ILE A 26 21.134 7.790 12.946 1.00 0.00 C ATOM 367 C ILE A 26 21.637 6.759 13.981 1.00 0.00 C ATOM 368 O ILE A 26 20.975 5.747 14.229 1.00 0.00 O ATOM 369 CB ILE A 26 20.384 8.981 13.598 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.324 9.849 14.468 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.141 8.520 14.383 1.00 0.00 C ATOM 372 CD1 ILE A 26 20.723 11.193 14.901 1.00 0.00 C ATOM 0 H ILE A 26 19.299 7.498 11.988 1.00 0.00 H new ATOM 0 HA ILE A 26 22.033 8.174 12.464 1.00 0.00 H new ATOM 0 HB ILE A 26 20.029 9.613 12.784 1.00 0.00 H new ATOM 0 HG12 ILE A 26 21.600 9.284 15.358 1.00 0.00 H new ATOM 0 HG13 ILE A 26 22.243 10.037 13.913 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.646 9.386 14.823 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.452 8.013 13.708 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.444 7.835 15.175 1.00 0.00 H new ATOM 0 HD11 ILE A 26 21.448 11.737 15.507 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.473 11.781 14.018 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.821 11.016 15.486 1.00 0.00 H new ATOM 384 N LEU A 27 22.782 7.040 14.615 1.00 0.00 N ATOM 385 CA LEU A 27 23.335 6.293 15.754 1.00 0.00 C ATOM 386 C LEU A 27 23.492 7.233 16.961 1.00 0.00 C ATOM 387 O LEU A 27 24.073 8.313 16.828 1.00 0.00 O ATOM 388 CB LEU A 27 24.713 5.679 15.417 1.00 0.00 C ATOM 389 CG LEU A 27 24.715 4.455 14.480 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.579 4.820 13.001 1.00 0.00 C ATOM 391 CD2 LEU A 27 26.031 3.688 14.636 1.00 0.00 C ATOM 0 H LEU A 27 23.373 7.824 14.339 1.00 0.00 H new ATOM 0 HA LEU A 27 22.643 5.484 15.987 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.330 6.455 14.964 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.196 5.393 16.351 1.00 0.00 H new ATOM 0 HG LEU A 27 23.851 3.857 14.769 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.588 3.911 12.400 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.641 5.351 12.842 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.412 5.458 12.706 1.00 0.00 H new ATOM 0 HD21 LEU A 27 26.029 2.823 13.972 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.865 4.341 14.379 1.00 0.00 H new ATOM 0 HD23 LEU A 27 26.137 3.353 15.668 1.00 0.00 H new ATOM 403 N LEU A 28 23.020 6.807 18.138 1.00 0.00 N ATOM 404 CA LEU A 28 23.114 7.544 19.409 1.00 0.00 C ATOM 405 C LEU A 28 23.795 6.669 20.488 1.00 0.00 C ATOM 406 O LEU A 28 23.671 5.442 20.428 1.00 0.00 O ATOM 407 CB LEU A 28 21.712 7.966 19.909 1.00 0.00 C ATOM 408 CG LEU A 28 20.862 8.969 19.100 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.652 10.182 18.616 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.137 8.327 17.919 1.00 0.00 C ATOM 0 H LEU A 28 22.546 5.910 18.238 1.00 0.00 H new ATOM 0 HA LEU A 28 23.711 8.438 19.232 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.121 7.056 20.016 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.839 8.383 20.908 1.00 0.00 H new ATOM 0 HG LEU A 28 20.114 9.316 19.813 1.00 0.00 H new ATOM 0 HD11 LEU A 28 20.993 10.845 18.055 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.060 10.717 19.474 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.468 9.852 17.973 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.558 9.085 17.392 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.867 7.890 17.238 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.468 7.547 18.283 1.00 0.00 H new ATOM 422 N PRO A 29 24.486 7.263 21.486 1.00 0.00 N ATOM 423 CA PRO A 29 25.149 6.513 22.554 1.00 0.00 C ATOM 424 C PRO A 29 24.164 5.873 23.547 1.00 0.00 C ATOM 425 O PRO A 29 24.013 4.654 23.547 1.00 0.00 O ATOM 426 CB PRO A 29 26.125 7.501 23.209 1.00 0.00 C ATOM 427 CG PRO A 29 25.524 8.876 22.913 1.00 0.00 C ATOM 428 CD PRO A 29 24.844 8.675 21.560 1.00 0.00 C ATOM 0 HA PRO A 29 25.683 5.651 22.155 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.209 7.326 24.282 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.127 7.406 22.791 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.812 9.178 23.681 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.291 9.649 22.868 1.00 0.00 H new ATOM 0 HD2 PRO A 29 23.959 9.305 21.472 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.513 8.950 20.744 1.00 0.00 H new ATOM 436 N LEU A 30 23.491 6.671 24.387 1.00 0.00 N ATOM 437 CA LEU A 30 22.561 6.203 25.436 1.00 0.00 C ATOM 438 C LEU A 30 21.706 7.346 26.028 1.00 0.00 C ATOM 439 O LEU A 30 20.480 7.256 25.942 1.00 0.00 O ATOM 440 CB LEU A 30 23.344 5.447 26.543 1.00 0.00 C ATOM 441 CG LEU A 30 23.012 3.944 26.614 1.00 0.00 C ATOM 442 CD1 LEU A 30 24.064 3.213 27.449 1.00 0.00 C ATOM 443 CD2 LEU A 30 21.639 3.704 27.249 1.00 0.00 C ATOM 0 H LEU A 30 23.577 7.687 24.359 1.00 0.00 H new ATOM 0 HA LEU A 30 21.858 5.514 24.968 1.00 0.00 H new ATOM 0 HB2 LEU A 30 24.413 5.567 26.367 1.00 0.00 H new ATOM 0 HB3 LEU A 30 23.126 5.905 27.508 1.00 0.00 H new ATOM 0 HG LEU A 30 23.004 3.564 25.593 1.00 0.00 H new ATOM 0 HD11 LEU A 30 23.820 2.152 27.493 1.00 0.00 H new ATOM 0 HD12 LEU A 30 25.045 3.341 26.992 1.00 0.00 H new ATOM 0 HD13 LEU A 30 24.078 3.624 28.458 1.00 0.00 H new ATOM 0 HD21 LEU A 30 21.436 2.634 27.284 1.00 0.00 H new ATOM 0 HD22 LEU A 30 21.631 4.108 28.261 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.872 4.200 26.654 1.00 0.00 H new ATOM 455 N PRO A 31 22.282 8.449 26.561 1.00 0.00 N ATOM 456 CA PRO A 31 21.483 9.567 27.079 1.00 0.00 C ATOM 457 C PRO A 31 20.778 10.359 25.964 1.00 0.00 C ATOM 458 O PRO A 31 19.635 10.787 26.134 1.00 0.00 O ATOM 459 CB PRO A 31 22.461 10.437 27.879 1.00 0.00 C ATOM 460 CG PRO A 31 23.825 10.130 27.266 1.00 0.00 C ATOM 461 CD PRO A 31 23.698 8.666 26.855 1.00 0.00 C ATOM 0 HA PRO A 31 20.668 9.206 27.706 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.215 11.495 27.792 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.437 10.190 28.940 1.00 0.00 H new ATOM 0 HG2 PRO A 31 24.036 10.772 26.411 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.632 10.279 27.983 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.315 8.451 25.982 1.00 0.00 H new ATOM 0 HD3 PRO A 31 24.036 8.006 27.654 1.00 0.00 H new ATOM 469 N ILE A 32 21.425 10.508 24.801 1.00 0.00 N ATOM 470 CA ILE A 32 20.862 11.183 23.614 1.00 0.00 C ATOM 471 C ILE A 32 19.814 10.294 22.915 1.00 0.00 C ATOM 472 O ILE A 32 18.847 10.803 22.346 1.00 0.00 O ATOM 473 CB ILE A 32 21.989 11.616 22.637 1.00 0.00 C ATOM 474 CG1 ILE A 32 23.133 12.365 23.369 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.414 12.506 21.517 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.328 12.749 22.481 1.00 0.00 C ATOM 0 H ILE A 32 22.371 10.158 24.651 1.00 0.00 H new ATOM 0 HA ILE A 32 20.351 12.086 23.948 1.00 0.00 H new ATOM 0 HB ILE A 32 22.408 10.709 22.202 1.00 0.00 H new ATOM 0 HG12 ILE A 32 22.726 13.272 23.817 1.00 0.00 H new ATOM 0 HG13 ILE A 32 23.492 11.740 24.186 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.215 12.802 20.840 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.657 11.950 20.963 1.00 0.00 H new ATOM 0 HG23 ILE A 32 20.962 13.396 21.955 1.00 0.00 H new ATOM 0 HD11 ILE A 32 25.075 13.268 23.081 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.768 11.848 22.053 1.00 0.00 H new ATOM 0 HD13 ILE A 32 23.989 13.404 21.678 1.00 0.00 H new ATOM 488 N LEU A 33 19.950 8.960 23.005 1.00 0.00 N ATOM 489 CA LEU A 33 18.982 8.006 22.442 1.00 0.00 C ATOM 490 C LEU A 33 17.567 8.224 22.990 1.00 0.00 C ATOM 491 O LEU A 33 16.610 8.080 22.239 1.00 0.00 O ATOM 492 CB LEU A 33 19.448 6.559 22.700 1.00 0.00 C ATOM 493 CG LEU A 33 18.548 5.475 22.064 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.613 5.474 20.536 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.970 4.101 22.576 1.00 0.00 C ATOM 0 H LEU A 33 20.738 8.512 23.473 1.00 0.00 H new ATOM 0 HA LEU A 33 18.938 8.181 21.367 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.462 6.443 22.317 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.493 6.391 23.776 1.00 0.00 H new ATOM 0 HG LEU A 33 17.521 5.703 22.351 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.961 4.693 20.145 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.286 6.442 20.157 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.638 5.286 20.216 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.336 3.335 22.128 1.00 0.00 H new ATOM 0 HD22 LEU A 33 20.009 3.915 22.305 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.866 4.069 23.661 1.00 0.00 H new ATOM 507 N ASN A 34 17.421 8.612 24.261 1.00 0.00 N ATOM 508 CA ASN A 34 16.120 8.892 24.874 1.00 0.00 C ATOM 509 C ASN A 34 15.324 9.979 24.117 1.00 0.00 C ATOM 510 O ASN A 34 14.116 9.827 23.919 1.00 0.00 O ATOM 511 CB ASN A 34 16.350 9.264 26.348 1.00 0.00 C ATOM 512 CG ASN A 34 15.043 9.461 27.098 1.00 0.00 C ATOM 513 OD1 ASN A 34 14.559 10.571 27.274 1.00 0.00 O ATOM 514 ND2 ASN A 34 14.425 8.395 27.556 1.00 0.00 N ATOM 0 H ASN A 34 18.208 8.741 24.897 1.00 0.00 H new ATOM 0 HA ASN A 34 15.500 7.997 24.814 1.00 0.00 H new ATOM 0 HB2 ASN A 34 16.931 8.480 26.833 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.940 10.179 26.403 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.542 8.493 28.058 1.00 0.00 H new ATOM 0 HD22 ASN A 34 14.828 7.470 27.410 1.00 0.00 H new ATOM 521 N GLN A 35 16.001 11.033 23.640 1.00 0.00 N ATOM 522 CA GLN A 35 15.387 12.089 22.824 1.00 0.00 C ATOM 523 C GLN A 35 14.941 11.561 21.452 1.00 0.00 C ATOM 524 O GLN A 35 13.810 11.825 21.039 1.00 0.00 O ATOM 525 CB GLN A 35 16.364 13.266 22.667 1.00 0.00 C ATOM 526 CG GLN A 35 15.705 14.470 21.971 1.00 0.00 C ATOM 527 CD GLN A 35 16.682 15.629 21.781 1.00 0.00 C ATOM 528 OE1 GLN A 35 17.621 15.568 20.996 1.00 0.00 O ATOM 529 NE2 GLN A 35 16.503 16.736 22.474 1.00 0.00 N ATOM 0 H GLN A 35 16.996 11.177 23.811 1.00 0.00 H new ATOM 0 HA GLN A 35 14.492 12.437 23.340 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.728 13.569 23.649 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.231 12.944 22.091 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.318 14.160 21.000 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.853 14.808 22.561 1.00 0.00 H new ATOM 0 HE21 GLN A 35 15.727 16.806 23.132 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.140 17.523 22.352 1.00 0.00 H new ATOM 538 N HIS A 36 15.788 10.792 20.752 1.00 0.00 N ATOM 539 CA HIS A 36 15.374 10.183 19.483 1.00 0.00 C ATOM 540 C HIS A 36 14.212 9.210 19.699 1.00 0.00 C ATOM 541 O HIS A 36 13.224 9.287 18.983 1.00 0.00 O ATOM 542 CB HIS A 36 16.533 9.486 18.753 1.00 0.00 C ATOM 543 CG HIS A 36 16.144 9.135 17.330 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.218 9.989 16.255 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.528 7.992 16.886 1.00 0.00 C ATOM 546 CE1 HIS A 36 15.666 9.385 15.193 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.208 8.155 15.519 1.00 0.00 N ATOM 0 H HIS A 36 16.744 10.581 21.037 1.00 0.00 H new ATOM 0 HA HIS A 36 15.039 10.998 18.841 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.407 10.137 18.745 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.815 8.581 19.291 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.322 7.115 17.481 1.00 0.00 H new ATOM 0 HE1 HIS A 36 15.596 9.823 14.208 1.00 0.00 H new ATOM 0 HE2 HIS A 36 14.734 7.489 14.910 1.00 0.00 H new ATOM 555 N GLN A 37 14.292 8.338 20.707 1.00 0.00 N ATOM 556 CA GLN A 37 13.290 7.313 20.993 1.00 0.00 C ATOM 557 C GLN A 37 11.892 7.916 21.186 1.00 0.00 C ATOM 558 O GLN A 37 10.959 7.490 20.509 1.00 0.00 O ATOM 559 CB GLN A 37 13.745 6.492 22.214 1.00 0.00 C ATOM 560 CG GLN A 37 12.860 5.270 22.516 1.00 0.00 C ATOM 561 CD GLN A 37 12.778 4.276 21.356 1.00 0.00 C ATOM 562 OE1 GLN A 37 11.718 3.992 20.816 1.00 0.00 O ATOM 563 NE2 GLN A 37 13.887 3.715 20.916 1.00 0.00 N ATOM 0 H GLN A 37 15.074 8.326 21.361 1.00 0.00 H new ATOM 0 HA GLN A 37 13.207 6.647 20.134 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.768 6.154 22.050 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.760 7.141 23.089 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.249 4.758 23.396 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.855 5.611 22.764 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.781 3.940 21.354 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.851 3.057 20.138 1.00 0.00 H new ATOM 572 N GLU A 38 11.736 8.930 22.046 1.00 0.00 N ATOM 573 CA GLU A 38 10.424 9.561 22.261 1.00 0.00 C ATOM 574 C GLU A 38 9.917 10.329 21.026 1.00 0.00 C ATOM 575 O GLU A 38 8.746 10.190 20.667 1.00 0.00 O ATOM 576 CB GLU A 38 10.412 10.390 23.562 1.00 0.00 C ATOM 577 CG GLU A 38 11.240 11.689 23.591 1.00 0.00 C ATOM 578 CD GLU A 38 10.546 12.942 23.006 1.00 0.00 C ATOM 579 OE1 GLU A 38 9.302 12.966 22.845 1.00 0.00 O1- ATOM 580 OE2 GLU A 38 11.251 13.950 22.751 1.00 0.00 O ATOM 0 H GLU A 38 12.493 9.330 22.601 1.00 0.00 H new ATOM 0 HA GLU A 38 9.695 8.763 22.399 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.377 10.647 23.786 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.764 9.750 24.371 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.516 11.899 24.624 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.166 11.520 23.042 1.00 0.00 H new ATOM 587 N LYS A 39 10.790 11.066 20.320 1.00 0.00 N ATOM 588 CA LYS A 39 10.411 11.855 19.132 1.00 0.00 C ATOM 589 C LYS A 39 10.032 10.968 17.941 1.00 0.00 C ATOM 590 O LYS A 39 8.977 11.164 17.342 1.00 0.00 O ATOM 591 CB LYS A 39 11.554 12.840 18.807 1.00 0.00 C ATOM 592 CG LYS A 39 11.160 14.008 17.880 1.00 0.00 C ATOM 593 CD LYS A 39 11.137 13.729 16.367 1.00 0.00 C ATOM 594 CE LYS A 39 12.521 13.348 15.825 1.00 0.00 C ATOM 595 NZ LYS A 39 12.519 13.255 14.341 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.780 11.133 20.556 1.00 0.00 H new ATOM 0 HA LYS A 39 9.509 12.426 19.352 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.937 13.250 19.741 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.370 12.286 18.343 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.169 14.354 18.175 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.851 14.831 18.061 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.433 12.923 16.159 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.774 14.613 15.842 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.254 14.089 16.143 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.829 12.393 16.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.470 12.996 14.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.837 12.530 14.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.249 14.174 13.936 1.00 0.00 H new ATOM 609 N CYS A 40 10.863 9.974 17.626 1.00 0.00 N ATOM 610 CA CYS A 40 10.680 9.001 16.549 1.00 0.00 C ATOM 611 C CYS A 40 9.392 8.175 16.762 1.00 0.00 C ATOM 612 O CYS A 40 8.551 8.091 15.862 1.00 0.00 O ATOM 613 CB CYS A 40 11.969 8.156 16.518 1.00 0.00 C ATOM 614 SG CYS A 40 12.174 7.190 15.001 1.00 0.00 S ATOM 0 H CYS A 40 11.728 9.818 18.143 1.00 0.00 H new ATOM 0 HA CYS A 40 10.535 9.476 15.579 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.828 8.817 16.636 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.969 7.478 17.372 1.00 0.00 H new ATOM 0 HG CYS A 40 12.915 7.852 14.162 1.00 0.00 H new ATOM 619 N ARG A 41 9.175 7.668 17.990 1.00 0.00 N ATOM 620 CA ARG A 41 7.933 6.993 18.414 1.00 0.00 C ATOM 621 C ARG A 41 6.706 7.892 18.264 1.00 0.00 C ATOM 622 O ARG A 41 5.703 7.449 17.706 1.00 0.00 O ATOM 623 CB ARG A 41 8.120 6.478 19.855 1.00 0.00 C ATOM 624 CG ARG A 41 6.951 5.693 20.476 1.00 0.00 C ATOM 625 CD ARG A 41 5.849 6.590 21.068 1.00 0.00 C ATOM 626 NE ARG A 41 5.013 5.858 22.043 1.00 0.00 N ATOM 627 CZ ARG A 41 5.253 5.689 23.334 1.00 0.00 C ATOM 628 NH1 ARG A 41 6.328 6.147 23.912 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 4.406 5.042 24.082 1.00 0.00 N ATOM 0 H ARG A 41 9.873 7.717 18.732 1.00 0.00 H new ATOM 0 HA ARG A 41 7.742 6.144 17.758 1.00 0.00 H new ATOM 0 HB2 ARG A 41 9.004 5.840 19.874 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.331 7.334 20.496 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.512 5.048 19.714 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.338 5.042 21.260 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.304 7.453 21.554 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.220 6.972 20.264 1.00 0.00 H new ATOM 0 HE ARG A 41 4.157 5.437 21.681 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.022 6.657 23.366 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.475 5.995 24.910 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.552 4.662 23.674 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.597 4.915 25.076 1.00 0.00 H new ATOM 643 N TRP A 42 6.771 9.143 18.727 1.00 0.00 N ATOM 644 CA TRP A 42 5.663 10.098 18.610 1.00 0.00 C ATOM 645 C TRP A 42 5.307 10.387 17.144 1.00 0.00 C ATOM 646 O TRP A 42 4.144 10.264 16.763 1.00 0.00 O ATOM 647 CB TRP A 42 5.995 11.392 19.365 1.00 0.00 C ATOM 648 CG TRP A 42 4.870 12.382 19.430 1.00 0.00 C ATOM 649 CD1 TRP A 42 3.962 12.462 20.429 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.494 13.418 18.465 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.050 13.462 20.152 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.321 14.076 18.948 1.00 0.00 C ATOM 653 CE3 TRP A 42 5.017 13.868 17.230 1.00 0.00 C ATOM 654 CZ2 TRP A 42 2.691 15.111 18.240 1.00 0.00 C ATOM 655 CZ3 TRP A 42 4.390 14.903 16.508 1.00 0.00 C ATOM 656 CH2 TRP A 42 3.228 15.523 17.008 1.00 0.00 C ATOM 0 H TRP A 42 7.594 9.524 19.194 1.00 0.00 H new ATOM 0 HA TRP A 42 4.782 9.645 19.066 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.297 11.137 20.381 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.852 11.866 18.887 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.951 11.838 21.311 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.273 13.715 20.762 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.912 13.411 16.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.805 15.585 18.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.804 15.224 15.563 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.751 16.313 16.446 1.00 0.00 H new ATOM 667 N LEU A 43 6.300 10.698 16.302 1.00 0.00 N ATOM 668 CA LEU A 43 6.100 10.994 14.878 1.00 0.00 C ATOM 669 C LEU A 43 5.506 9.783 14.136 1.00 0.00 C ATOM 670 O LEU A 43 4.532 9.925 13.394 1.00 0.00 O ATOM 671 CB LEU A 43 7.448 11.459 14.278 1.00 0.00 C ATOM 672 CG LEU A 43 7.402 12.388 13.047 1.00 0.00 C ATOM 673 CD1 LEU A 43 6.657 11.811 11.843 1.00 0.00 C ATOM 674 CD2 LEU A 43 6.791 13.750 13.384 1.00 0.00 C ATOM 0 H LEU A 43 7.276 10.752 16.594 1.00 0.00 H new ATOM 0 HA LEU A 43 5.373 11.798 14.761 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.006 11.969 15.063 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.019 10.571 14.007 1.00 0.00 H new ATOM 0 HG LEU A 43 8.449 12.497 12.765 1.00 0.00 H new ATOM 0 HD11 LEU A 43 6.675 12.531 11.025 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.141 10.888 11.524 1.00 0.00 H new ATOM 0 HD13 LEU A 43 5.624 11.602 12.120 1.00 0.00 H new ATOM 0 HD21 LEU A 43 6.777 14.374 12.490 1.00 0.00 H new ATOM 0 HD22 LEU A 43 5.772 13.612 13.746 1.00 0.00 H new ATOM 0 HD23 LEU A 43 7.388 14.236 14.156 1.00 0.00 H new ATOM 686 N ALA A 44 6.030 8.579 14.393 1.00 0.00 N ATOM 687 CA ALA A 44 5.499 7.330 13.851 1.00 0.00 C ATOM 688 C ALA A 44 4.039 7.079 14.277 1.00 0.00 C ATOM 689 O ALA A 44 3.195 6.797 13.421 1.00 0.00 O ATOM 690 CB ALA A 44 6.416 6.176 14.277 1.00 0.00 C ATOM 0 H ALA A 44 6.845 8.447 14.991 1.00 0.00 H new ATOM 0 HA ALA A 44 5.483 7.401 12.763 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.030 5.238 13.878 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.421 6.348 13.891 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.450 6.121 15.365 1.00 0.00 H new ATOM 696 N SER A 45 3.726 7.236 15.568 1.00 0.00 N ATOM 697 CA SER A 45 2.378 7.058 16.131 1.00 0.00 C ATOM 698 C SER A 45 1.361 8.062 15.563 1.00 0.00 C ATOM 699 O SER A 45 0.257 7.676 15.170 1.00 0.00 O ATOM 700 CB SER A 45 2.452 7.183 17.659 1.00 0.00 C ATOM 701 OG SER A 45 1.203 6.897 18.268 1.00 0.00 O ATOM 0 H SER A 45 4.419 7.497 16.270 1.00 0.00 H new ATOM 0 HA SER A 45 2.027 6.066 15.848 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.210 6.501 18.044 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.766 8.192 17.927 1.00 0.00 H new ATOM 0 HG SER A 45 1.286 6.984 19.241 1.00 0.00 H new ATOM 707 N SER A 46 1.743 9.339 15.448 1.00 0.00 N ATOM 708 CA SER A 46 0.923 10.405 14.851 1.00 0.00 C ATOM 709 C SER A 46 0.795 10.318 13.323 1.00 0.00 C ATOM 710 O SER A 46 -0.098 10.957 12.759 1.00 0.00 O ATOM 711 CB SER A 46 1.493 11.780 15.228 1.00 0.00 C ATOM 712 OG SER A 46 1.351 12.013 16.622 1.00 0.00 O ATOM 0 H SER A 46 2.651 9.670 15.774 1.00 0.00 H new ATOM 0 HA SER A 46 -0.079 10.269 15.258 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.546 11.832 14.950 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.977 12.560 14.669 1.00 0.00 H new ATOM 0 HG SER A 46 1.765 12.870 16.854 1.00 0.00 H new