USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 373 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 37 MET CE :methyl -123:sc= -6.85! (180deg=-11!) USER MOD Set 1.2: A 46 LYS NZ :NH3+ -113:sc= -2.09 (180deg=-2.51!) USER MOD Single : A 28 TYR OH : rot 150:sc= -0.673 USER MOD Single : A 31 THR OG1 : rot 84:sc= 1.18 USER MOD Single : A 35 GLN : amide:sc= -0.198 K(o=-0.2,f=-2.4!) USER MOD Single : A 38 LYS NZ :NH3+ 161:sc= -0.0279 (180deg=-0.209) USER MOD Single : A 39 ASN : amide:sc= -0.184 K(o=-0.18,f=-1.7!) USER MOD Single : A 50 ASN : amide:sc= -0.201 K(o=-0.2,f=-2.3!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 250 N ARG A 19 -11.572 -4.268 5.994 1.00 0.00 N ATOM 251 CA ARG A 19 -11.578 -5.475 5.175 1.00 0.00 C ATOM 252 C ARG A 19 -10.593 -5.351 4.017 1.00 0.00 C ATOM 253 O ARG A 19 -10.080 -6.352 3.515 1.00 0.00 O ATOM 254 CB ARG A 19 -12.984 -5.745 4.637 1.00 0.00 C ATOM 255 CG ARG A 19 -14.045 -5.833 5.722 1.00 0.00 C ATOM 256 CD ARG A 19 -13.991 -7.170 6.446 1.00 0.00 C ATOM 257 NE ARG A 19 -15.255 -7.486 7.105 1.00 0.00 N ATOM 258 CZ ARG A 19 -15.506 -8.651 7.692 1.00 0.00 C ATOM 259 NH1 ARG A 19 -14.585 -9.604 7.702 1.00 0.00 N ATOM 260 NH2 ARG A 19 -16.681 -8.864 8.271 1.00 0.00 N ATOM 0 HA ARG A 19 -11.270 -6.311 5.803 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.255 -4.953 3.939 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.975 -6.678 4.073 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.903 -5.024 6.438 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -15.032 -5.697 5.280 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -13.746 -7.958 5.734 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.191 -7.149 7.186 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.985 -6.774 7.115 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.681 -9.444 7.258 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.781 -10.497 8.153 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -17.392 -8.133 8.266 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -16.873 -9.759 8.721 1.00 0.00 H new ATOM 274 N ARG A 20 -10.333 -4.117 3.597 1.00 0.00 N ATOM 275 CA ARG A 20 -9.412 -3.863 2.496 1.00 0.00 C ATOM 276 C ARG A 20 -7.974 -4.163 2.910 1.00 0.00 C ATOM 277 O ARG A 20 -7.191 -4.698 2.125 1.00 0.00 O ATOM 278 CB ARG A 20 -9.527 -2.410 2.032 1.00 0.00 C ATOM 279 CG ARG A 20 -10.960 -1.952 1.815 1.00 0.00 C ATOM 280 CD ARG A 20 -11.608 -2.683 0.650 1.00 0.00 C ATOM 281 NE ARG A 20 -11.019 -2.303 -0.631 1.00 0.00 N ATOM 282 CZ ARG A 20 -11.186 -2.997 -1.752 1.00 0.00 C ATOM 283 NH1 ARG A 20 -11.921 -4.100 -1.749 1.00 0.00 N ATOM 284 NH2 ARG A 20 -10.617 -2.587 -2.878 1.00 0.00 N ATOM 0 H ARG A 20 -10.747 -3.278 4.003 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.680 -4.523 1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.056 -1.763 2.772 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.971 -2.289 1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.540 -2.125 2.722 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.975 -0.879 1.626 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.502 -3.758 0.793 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.676 -2.467 0.636 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.448 -1.459 -0.667 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.360 -4.418 -0.885 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.048 -4.631 -2.611 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.051 -1.739 -2.884 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.746 -3.120 -3.738 1.00 0.00 H new ATOM 298 N ILE A 21 -7.635 -3.814 4.147 1.00 0.00 N ATOM 299 CA ILE A 21 -6.293 -4.047 4.665 1.00 0.00 C ATOM 300 C ILE A 21 -6.086 -5.517 5.015 1.00 0.00 C ATOM 301 O ILE A 21 -5.042 -6.095 4.714 1.00 0.00 O ATOM 302 CB ILE A 21 -6.015 -3.190 5.913 1.00 0.00 C ATOM 303 CG1 ILE A 21 -6.371 -1.726 5.644 1.00 0.00 C ATOM 304 CG2 ILE A 21 -4.557 -3.318 6.330 1.00 0.00 C ATOM 305 CD1 ILE A 21 -6.198 -0.830 6.850 1.00 0.00 C ATOM 0 H ILE A 21 -8.271 -3.369 4.808 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.597 -3.762 3.876 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.640 -3.552 6.730 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.748 -1.352 4.832 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.405 -1.669 5.304 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.376 -2.706 7.214 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.334 -4.360 6.558 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.915 -2.979 5.517 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.468 0.192 6.586 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.842 -1.178 7.657 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.159 -0.857 7.177 1.00 0.00 H new ATOM 317 N GLU A 22 -7.088 -6.115 5.651 1.00 0.00 N ATOM 318 CA GLU A 22 -7.015 -7.518 6.040 1.00 0.00 C ATOM 319 C GLU A 22 -6.699 -8.402 4.837 1.00 0.00 C ATOM 320 O GLU A 22 -5.625 -8.999 4.756 1.00 0.00 O ATOM 321 CB GLU A 22 -8.333 -7.962 6.680 1.00 0.00 C ATOM 322 CG GLU A 22 -8.512 -7.472 8.107 1.00 0.00 C ATOM 323 CD GLU A 22 -9.970 -7.301 8.486 1.00 0.00 C ATOM 324 OE1 GLU A 22 -10.828 -7.945 7.847 1.00 0.00 O ATOM 325 OE2 GLU A 22 -10.254 -6.525 9.422 1.00 0.00 O ATOM 0 H GLU A 22 -7.959 -5.650 5.908 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.211 -7.624 6.768 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.162 -7.599 6.073 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.384 -9.051 6.670 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.043 -8.179 8.791 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -7.995 -6.520 8.228 1.00 0.00 H new ATOM 332 N VAL A 23 -7.642 -8.480 3.903 1.00 0.00 N ATOM 333 CA VAL A 23 -7.465 -9.289 2.704 1.00 0.00 C ATOM 334 C VAL A 23 -6.150 -8.958 2.007 1.00 0.00 C ATOM 335 O VAL A 23 -5.368 -9.850 1.678 1.00 0.00 O ATOM 336 CB VAL A 23 -8.625 -9.084 1.712 1.00 0.00 C ATOM 337 CG1 VAL A 23 -8.414 -9.925 0.462 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.955 -9.418 2.371 1.00 0.00 C ATOM 0 H VAL A 23 -8.536 -7.992 3.954 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.451 -10.331 3.024 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.646 -8.035 1.416 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.244 -9.767 -0.227 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.481 -9.633 -0.020 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.366 -10.979 0.736 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.763 -9.267 1.656 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.948 -10.458 2.698 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.107 -8.768 3.233 1.00 0.00 H new ATOM 348 N ALA A 24 -5.913 -7.669 1.785 1.00 0.00 N ATOM 349 CA ALA A 24 -4.691 -7.220 1.129 1.00 0.00 C ATOM 350 C ALA A 24 -3.456 -7.787 1.820 1.00 0.00 C ATOM 351 O ALA A 24 -2.569 -8.343 1.171 1.00 0.00 O ATOM 352 CB ALA A 24 -4.633 -5.699 1.106 1.00 0.00 C ATOM 0 H ALA A 24 -6.551 -6.918 2.050 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.702 -7.589 0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.715 -5.377 0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.493 -5.310 0.561 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.649 -5.319 2.127 1.00 0.00 H new ATOM 358 N LEU A 25 -3.404 -7.644 3.140 1.00 0.00 N ATOM 359 CA LEU A 25 -2.276 -8.142 3.919 1.00 0.00 C ATOM 360 C LEU A 25 -2.081 -9.639 3.700 1.00 0.00 C ATOM 361 O LEU A 25 -0.975 -10.095 3.408 1.00 0.00 O ATOM 362 CB LEU A 25 -2.493 -7.858 5.407 1.00 0.00 C ATOM 363 CG LEU A 25 -2.040 -6.484 5.900 1.00 0.00 C ATOM 364 CD1 LEU A 25 -2.367 -6.312 7.376 1.00 0.00 C ATOM 365 CD2 LEU A 25 -0.549 -6.295 5.657 1.00 0.00 C ATOM 0 H LEU A 25 -4.130 -7.187 3.693 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.378 -7.624 3.583 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.555 -7.969 5.627 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.967 -8.620 5.982 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.579 -5.722 5.338 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.037 -5.328 7.709 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.443 -6.403 7.523 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.855 -7.081 7.954 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.244 -5.311 6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.007 -7.064 6.193 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.341 -6.374 4.590 1.00 0.00 H new ATOM 377 N ILE A 26 -3.163 -10.398 3.840 1.00 0.00 N ATOM 378 CA ILE A 26 -3.111 -11.843 3.653 1.00 0.00 C ATOM 379 C ILE A 26 -2.483 -12.201 2.310 1.00 0.00 C ATOM 380 O ILE A 26 -1.475 -12.905 2.254 1.00 0.00 O ATOM 381 CB ILE A 26 -4.514 -12.472 3.735 1.00 0.00 C ATOM 382 CG1 ILE A 26 -5.160 -12.156 5.086 1.00 0.00 C ATOM 383 CG2 ILE A 26 -4.434 -13.976 3.519 1.00 0.00 C ATOM 384 CD1 ILE A 26 -6.660 -12.352 5.099 1.00 0.00 C ATOM 0 H ILE A 26 -4.086 -10.037 4.082 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.495 -12.244 4.458 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.134 -12.044 2.948 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.712 -12.790 5.851 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.934 -11.124 5.355 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.434 -14.406 3.580 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.010 -14.180 2.536 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.800 -14.421 4.286 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.050 -12.110 6.088 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.119 -11.698 4.358 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.893 -13.390 4.861 1.00 0.00 H new ATOM 396 N GLU A 27 -3.086 -11.711 1.232 1.00 0.00 N ATOM 397 CA GLU A 27 -2.584 -11.979 -0.111 1.00 0.00 C ATOM 398 C GLU A 27 -1.100 -11.641 -0.215 1.00 0.00 C ATOM 399 O GLU A 27 -0.303 -12.440 -0.708 1.00 0.00 O ATOM 400 CB GLU A 27 -3.375 -11.176 -1.145 1.00 0.00 C ATOM 401 CG GLU A 27 -4.757 -11.741 -1.428 1.00 0.00 C ATOM 402 CD GLU A 27 -4.708 -13.160 -1.962 1.00 0.00 C ATOM 403 OE1 GLU A 27 -3.797 -13.462 -2.761 1.00 0.00 O ATOM 404 OE2 GLU A 27 -5.580 -13.968 -1.580 1.00 0.00 O ATOM 0 H GLU A 27 -3.922 -11.127 1.262 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.711 -13.043 -0.313 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.477 -10.149 -0.795 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.809 -11.141 -2.076 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.348 -11.721 -0.512 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.266 -11.102 -2.150 1.00 0.00 H new ATOM 411 N TYR A 28 -0.736 -10.452 0.252 1.00 0.00 N ATOM 412 CA TYR A 28 0.651 -10.005 0.209 1.00 0.00 C ATOM 413 C TYR A 28 1.566 -11.000 0.917 1.00 0.00 C ATOM 414 O TYR A 28 2.561 -11.455 0.353 1.00 0.00 O ATOM 415 CB TYR A 28 0.785 -8.625 0.854 1.00 0.00 C ATOM 416 CG TYR A 28 2.121 -7.965 0.600 1.00 0.00 C ATOM 417 CD1 TYR A 28 2.708 -8.001 -0.660 1.00 0.00 C ATOM 418 CD2 TYR A 28 2.798 -7.306 1.619 1.00 0.00 C ATOM 419 CE1 TYR A 28 3.929 -7.400 -0.896 1.00 0.00 C ATOM 420 CE2 TYR A 28 4.019 -6.701 1.391 1.00 0.00 C ATOM 421 CZ TYR A 28 4.580 -6.751 0.132 1.00 0.00 C ATOM 422 OH TYR A 28 5.797 -6.150 -0.099 1.00 0.00 O ATOM 0 H TYR A 28 -1.383 -9.780 0.665 1.00 0.00 H new ATOM 0 HA TYR A 28 0.953 -9.941 -0.836 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.008 -7.979 0.477 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.635 -8.720 1.929 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.201 -8.507 -1.468 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.362 -7.266 2.606 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.372 -7.438 -1.880 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.531 -6.192 2.194 1.00 0.00 H new ATOM 0 HH TYR A 28 5.900 -5.380 0.499 1.00 0.00 H new ATOM 432 N ARG A 29 1.220 -11.334 2.156 1.00 0.00 N ATOM 433 CA ARG A 29 2.008 -12.275 2.942 1.00 0.00 C ATOM 434 C ARG A 29 2.255 -13.563 2.162 1.00 0.00 C ATOM 435 O ARG A 29 3.397 -13.995 2.006 1.00 0.00 O ATOM 436 CB ARG A 29 1.298 -12.592 4.260 1.00 0.00 C ATOM 437 CG ARG A 29 2.226 -13.126 5.338 1.00 0.00 C ATOM 438 CD ARG A 29 1.446 -13.674 6.523 1.00 0.00 C ATOM 439 NE ARG A 29 2.281 -14.496 7.395 1.00 0.00 N ATOM 440 CZ ARG A 29 1.887 -14.941 8.583 1.00 0.00 C ATOM 441 NH1 ARG A 29 0.677 -14.645 9.038 1.00 0.00 N ATOM 442 NH2 ARG A 29 2.704 -15.684 9.319 1.00 0.00 N ATOM 0 H ARG A 29 0.399 -10.967 2.637 1.00 0.00 H new ATOM 0 HA ARG A 29 2.971 -11.812 3.158 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.811 -11.689 4.627 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.513 -13.324 4.073 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.856 -13.912 4.921 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.890 -12.330 5.675 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.028 -12.846 7.096 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.606 -14.267 6.161 1.00 0.00 H new ATOM 0 HE ARG A 29 3.218 -14.742 7.074 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.046 -14.074 8.475 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.377 -14.988 9.951 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.635 -15.914 8.973 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.400 -16.025 10.231 1.00 0.00 H new ATOM 456 N GLU A 30 1.178 -14.170 1.676 1.00 0.00 N ATOM 457 CA GLU A 30 1.278 -15.409 0.913 1.00 0.00 C ATOM 458 C GLU A 30 2.244 -15.250 -0.257 1.00 0.00 C ATOM 459 O GLU A 30 3.103 -16.102 -0.489 1.00 0.00 O ATOM 460 CB GLU A 30 -0.100 -15.831 0.399 1.00 0.00 C ATOM 461 CG GLU A 30 -1.037 -16.312 1.494 1.00 0.00 C ATOM 462 CD GLU A 30 -0.646 -17.671 2.041 1.00 0.00 C ATOM 463 OE1 GLU A 30 0.339 -18.252 1.540 1.00 0.00 O ATOM 464 OE2 GLU A 30 -1.326 -18.153 2.971 1.00 0.00 O ATOM 0 H GLU A 30 0.226 -13.825 1.797 1.00 0.00 H new ATOM 0 HA GLU A 30 1.662 -16.184 1.576 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.560 -14.988 -0.117 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.024 -16.626 -0.337 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.043 -15.586 2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.053 -16.361 1.102 1.00 0.00 H new ATOM 471 N THR A 31 2.097 -14.153 -0.994 1.00 0.00 N ATOM 472 CA THR A 31 2.953 -13.883 -2.142 1.00 0.00 C ATOM 473 C THR A 31 4.422 -13.844 -1.735 1.00 0.00 C ATOM 474 O THR A 31 5.279 -14.414 -2.411 1.00 0.00 O ATOM 475 CB THR A 31 2.584 -12.548 -2.816 1.00 0.00 C ATOM 476 OG1 THR A 31 1.160 -12.422 -2.907 1.00 0.00 O ATOM 477 CG2 THR A 31 3.195 -12.457 -4.206 1.00 0.00 C ATOM 0 H THR A 31 1.393 -13.437 -0.816 1.00 0.00 H new ATOM 0 HA THR A 31 2.796 -14.696 -2.851 1.00 0.00 H new ATOM 0 HB THR A 31 2.982 -11.737 -2.207 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.808 -12.070 -2.063 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.921 -11.506 -4.662 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.280 -12.524 -4.131 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.822 -13.276 -4.822 1.00 0.00 H new ATOM 485 N LEU A 32 4.706 -13.170 -0.626 1.00 0.00 N ATOM 486 CA LEU A 32 6.073 -13.057 -0.128 1.00 0.00 C ATOM 487 C LEU A 32 6.633 -14.428 0.237 1.00 0.00 C ATOM 488 O LEU A 32 7.793 -14.729 -0.042 1.00 0.00 O ATOM 489 CB LEU A 32 6.118 -12.133 1.090 1.00 0.00 C ATOM 490 CG LEU A 32 5.737 -10.674 0.840 1.00 0.00 C ATOM 491 CD1 LEU A 32 5.955 -9.843 2.094 1.00 0.00 C ATOM 492 CD2 LEU A 32 6.535 -10.106 -0.324 1.00 0.00 C ATOM 0 H LEU A 32 4.008 -12.694 -0.054 1.00 0.00 H new ATOM 0 HA LEU A 32 6.689 -12.632 -0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.451 -12.536 1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.126 -12.159 1.503 1.00 0.00 H new ATOM 0 HG LEU A 32 4.679 -10.634 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.678 -8.807 1.897 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.338 -10.236 2.902 1.00 0.00 H new ATOM 0 HD13 LEU A 32 7.005 -9.889 2.383 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.250 -9.067 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.599 -10.159 -0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.328 -10.685 -1.224 1.00 0.00 H new ATOM 504 N GLU A 33 5.801 -15.255 0.862 1.00 0.00 N ATOM 505 CA GLU A 33 6.214 -16.594 1.265 1.00 0.00 C ATOM 506 C GLU A 33 6.561 -17.445 0.046 1.00 0.00 C ATOM 507 O GLU A 33 7.556 -18.168 0.046 1.00 0.00 O ATOM 508 CB GLU A 33 5.107 -17.271 2.075 1.00 0.00 C ATOM 509 CG GLU A 33 5.085 -16.860 3.538 1.00 0.00 C ATOM 510 CD GLU A 33 3.956 -17.514 4.311 1.00 0.00 C ATOM 511 OE1 GLU A 33 2.818 -17.004 4.243 1.00 0.00 O ATOM 512 OE2 GLU A 33 4.210 -18.535 4.983 1.00 0.00 O ATOM 0 H GLU A 33 4.837 -15.021 1.100 1.00 0.00 H new ATOM 0 HA GLU A 33 7.104 -16.501 1.887 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.143 -17.034 1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.231 -18.352 2.012 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.037 -17.123 4.000 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.987 -15.777 3.606 1.00 0.00 H new ATOM 519 N GLU A 34 5.731 -17.353 -0.988 1.00 0.00 N ATOM 520 CA GLU A 34 5.950 -18.116 -2.212 1.00 0.00 C ATOM 521 C GLU A 34 7.060 -17.491 -3.052 1.00 0.00 C ATOM 522 O GLU A 34 7.673 -18.159 -3.883 1.00 0.00 O ATOM 523 CB GLU A 34 4.659 -18.192 -3.029 1.00 0.00 C ATOM 524 CG GLU A 34 3.561 -19.001 -2.359 1.00 0.00 C ATOM 525 CD GLU A 34 2.346 -19.184 -3.248 1.00 0.00 C ATOM 526 OE1 GLU A 34 2.489 -19.057 -4.482 1.00 0.00 O ATOM 527 OE2 GLU A 34 1.253 -19.455 -2.709 1.00 0.00 O ATOM 0 H GLU A 34 4.902 -16.759 -1.003 1.00 0.00 H new ATOM 0 HA GLU A 34 6.255 -19.124 -1.932 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.294 -17.181 -3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.880 -18.631 -4.002 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.954 -19.979 -2.081 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.260 -18.504 -1.437 1.00 0.00 H new ATOM 534 N GLN A 35 7.312 -16.205 -2.827 1.00 0.00 N ATOM 535 CA GLN A 35 8.347 -15.490 -3.563 1.00 0.00 C ATOM 536 C GLN A 35 9.725 -16.074 -3.272 1.00 0.00 C ATOM 537 O GLN A 35 10.686 -15.816 -3.996 1.00 0.00 O ATOM 538 CB GLN A 35 8.324 -14.003 -3.203 1.00 0.00 C ATOM 539 CG GLN A 35 7.535 -13.152 -4.184 1.00 0.00 C ATOM 540 CD GLN A 35 8.058 -11.731 -4.276 1.00 0.00 C ATOM 541 OE1 GLN A 35 9.173 -11.439 -3.844 1.00 0.00 O ATOM 542 NE2 GLN A 35 7.253 -10.839 -4.840 1.00 0.00 N ATOM 0 H GLN A 35 6.814 -15.638 -2.141 1.00 0.00 H new ATOM 0 HA GLN A 35 8.143 -15.602 -4.628 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.897 -13.885 -2.207 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.348 -13.633 -3.156 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.572 -13.613 -5.171 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.488 -13.131 -3.881 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.337 -11.125 -5.185 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.551 -9.868 -4.929 1.00 0.00 H new ATOM 551 N GLY A 36 9.815 -16.864 -2.206 1.00 0.00 N ATOM 552 CA GLY A 36 11.080 -17.473 -1.837 1.00 0.00 C ATOM 553 C GLY A 36 11.573 -17.008 -0.482 1.00 0.00 C ATOM 554 O GLY A 36 12.522 -17.569 0.067 1.00 0.00 O ATOM 0 H GLY A 36 9.034 -17.093 -1.591 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.969 -18.557 -1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.828 -17.236 -2.593 1.00 0.00 H new ATOM 558 N MET A 37 10.930 -15.978 0.060 1.00 0.00 N ATOM 559 CA MET A 37 11.310 -15.438 1.360 1.00 0.00 C ATOM 560 C MET A 37 10.985 -16.426 2.475 1.00 0.00 C ATOM 561 O MET A 37 9.824 -16.771 2.695 1.00 0.00 O ATOM 562 CB MET A 37 10.594 -14.111 1.614 1.00 0.00 C ATOM 563 CG MET A 37 10.948 -13.027 0.608 1.00 0.00 C ATOM 564 SD MET A 37 9.730 -11.698 0.562 1.00 0.00 S ATOM 565 CE MET A 37 9.604 -11.294 2.303 1.00 0.00 C ATOM 0 H MET A 37 10.144 -15.501 -0.381 1.00 0.00 H new ATOM 0 HA MET A 37 12.386 -15.266 1.353 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.517 -14.278 1.592 1.00 0.00 H new ATOM 0 HB3 MET A 37 10.841 -13.760 2.616 1.00 0.00 H new ATOM 0 HG2 MET A 37 11.925 -12.611 0.856 1.00 0.00 H new ATOM 0 HG3 MET A 37 11.033 -13.471 -0.384 1.00 0.00 H new ATOM 0 HE1 MET A 37 8.568 -11.394 2.626 1.00 0.00 H new ATOM 0 HE2 MET A 37 10.231 -11.973 2.880 1.00 0.00 H new ATOM 0 HE3 MET A 37 9.937 -10.269 2.464 1.00 0.00 H new ATOM 575 N LYS A 38 12.018 -16.880 3.177 1.00 0.00 N ATOM 576 CA LYS A 38 11.843 -17.828 4.271 1.00 0.00 C ATOM 577 C LYS A 38 12.321 -17.231 5.591 1.00 0.00 C ATOM 578 O LYS A 38 12.633 -17.956 6.534 1.00 0.00 O ATOM 579 CB LYS A 38 12.607 -19.122 3.979 1.00 0.00 C ATOM 580 CG LYS A 38 14.023 -18.893 3.481 1.00 0.00 C ATOM 581 CD LYS A 38 14.785 -20.201 3.348 1.00 0.00 C ATOM 582 CE LYS A 38 14.520 -20.867 2.006 1.00 0.00 C ATOM 583 NZ LYS A 38 15.165 -20.130 0.884 1.00 0.00 N ATOM 0 H LYS A 38 12.986 -16.606 3.007 1.00 0.00 H new ATOM 0 HA LYS A 38 10.780 -18.052 4.357 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.643 -19.725 4.886 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.058 -19.698 3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 38 13.993 -18.388 2.515 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.550 -18.232 4.170 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.853 -20.014 3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.495 -20.876 4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.892 -21.891 2.029 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.445 -20.922 1.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.244 -20.756 0.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 14.588 -19.301 0.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.114 -19.818 1.174 1.00 0.00 H new ATOM 597 N ASN A 39 12.375 -15.904 5.649 1.00 0.00 N ATOM 598 CA ASN A 39 12.814 -15.209 6.854 1.00 0.00 C ATOM 599 C ASN A 39 11.697 -14.333 7.414 1.00 0.00 C ATOM 600 O ASN A 39 10.893 -13.763 6.676 1.00 0.00 O ATOM 601 CB ASN A 39 14.047 -14.355 6.555 1.00 0.00 C ATOM 602 CG ASN A 39 15.330 -15.004 7.036 1.00 0.00 C ATOM 603 OD1 ASN A 39 15.360 -16.196 7.341 1.00 0.00 O ATOM 604 ND2 ASN A 39 16.400 -14.220 7.106 1.00 0.00 N ATOM 0 H ASN A 39 12.120 -15.289 4.876 1.00 0.00 H new ATOM 0 HA ASN A 39 13.073 -15.958 7.602 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.112 -14.179 5.481 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.935 -13.381 7.031 1.00 0.00 H new ATOM 0 HD21 ASN A 39 17.292 -14.601 7.423 1.00 0.00 H new ATOM 0 HD22 ASN A 39 16.330 -13.237 6.843 1.00 0.00 H new ATOM 611 N PRO A 40 11.646 -14.221 8.749 1.00 0.00 N ATOM 612 CA PRO A 40 10.634 -13.414 9.438 1.00 0.00 C ATOM 613 C PRO A 40 10.839 -11.919 9.222 1.00 0.00 C ATOM 614 O PRO A 40 9.902 -11.197 8.885 1.00 0.00 O ATOM 615 CB PRO A 40 10.836 -13.774 10.912 1.00 0.00 C ATOM 616 CG PRO A 40 12.257 -14.212 11.004 1.00 0.00 C ATOM 617 CD PRO A 40 12.573 -14.872 9.690 1.00 0.00 C ATOM 0 HA PRO A 40 9.629 -13.619 9.069 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.643 -12.918 11.559 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.156 -14.568 11.222 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.916 -13.363 11.183 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.399 -14.905 11.833 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.613 -14.716 9.402 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.412 -15.949 9.732 1.00 0.00 H new ATOM 625 N GLU A 41 12.072 -11.461 9.418 1.00 0.00 N ATOM 626 CA GLU A 41 12.399 -10.050 9.245 1.00 0.00 C ATOM 627 C GLU A 41 11.994 -9.564 7.856 1.00 0.00 C ATOM 628 O GLU A 41 11.394 -8.500 7.711 1.00 0.00 O ATOM 629 CB GLU A 41 13.896 -9.820 9.462 1.00 0.00 C ATOM 630 CG GLU A 41 14.779 -10.725 8.619 1.00 0.00 C ATOM 631 CD GLU A 41 16.244 -10.625 8.995 1.00 0.00 C ATOM 632 OE1 GLU A 41 16.590 -10.994 10.138 1.00 0.00 O ATOM 633 OE2 GLU A 41 17.045 -10.178 8.148 1.00 0.00 O ATOM 0 H GLU A 41 12.860 -12.046 9.696 1.00 0.00 H new ATOM 0 HA GLU A 41 11.840 -9.480 9.987 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.132 -8.781 9.234 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.130 -9.976 10.515 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.448 -11.757 8.733 1.00 0.00 H new ATOM 0 HG3 GLU A 41 14.659 -10.466 7.567 1.00 0.00 H new ATOM 640 N GLU A 42 12.328 -10.353 6.840 1.00 0.00 N ATOM 641 CA GLU A 42 12.001 -10.002 5.463 1.00 0.00 C ATOM 642 C GLU A 42 10.497 -9.808 5.293 1.00 0.00 C ATOM 643 O GLU A 42 10.032 -8.708 4.994 1.00 0.00 O ATOM 644 CB GLU A 42 12.498 -11.087 4.505 1.00 0.00 C ATOM 645 CG GLU A 42 12.953 -10.549 3.159 1.00 0.00 C ATOM 646 CD GLU A 42 14.166 -11.280 2.618 1.00 0.00 C ATOM 647 OE1 GLU A 42 14.322 -12.480 2.928 1.00 0.00 O ATOM 648 OE2 GLU A 42 14.960 -10.653 1.886 1.00 0.00 O ATOM 0 H GLU A 42 12.824 -11.238 6.944 1.00 0.00 H new ATOM 0 HA GLU A 42 12.500 -9.062 5.227 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.326 -11.621 4.972 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.700 -11.812 4.346 1.00 0.00 H new ATOM 0 HG2 GLU A 42 12.135 -10.632 2.444 1.00 0.00 H new ATOM 0 HG3 GLU A 42 13.186 -9.489 3.256 1.00 0.00 H new ATOM 655 N ILE A 43 9.742 -10.885 5.486 1.00 0.00 N ATOM 656 CA ILE A 43 8.292 -10.834 5.356 1.00 0.00 C ATOM 657 C ILE A 43 7.699 -9.739 6.236 1.00 0.00 C ATOM 658 O ILE A 43 6.993 -8.855 5.753 1.00 0.00 O ATOM 659 CB ILE A 43 7.645 -12.181 5.726 1.00 0.00 C ATOM 660 CG1 ILE A 43 8.244 -13.308 4.881 1.00 0.00 C ATOM 661 CG2 ILE A 43 6.137 -12.115 5.538 1.00 0.00 C ATOM 662 CD1 ILE A 43 7.640 -14.665 5.169 1.00 0.00 C ATOM 0 H ILE A 43 10.111 -11.803 5.733 1.00 0.00 H new ATOM 0 HA ILE A 43 8.077 -10.613 4.311 1.00 0.00 H new ATOM 0 HB ILE A 43 7.851 -12.390 6.776 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.104 -13.074 3.826 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.319 -13.352 5.058 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.695 -13.075 5.804 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.724 -11.336 6.179 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.910 -11.887 4.497 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.112 -15.415 4.535 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.803 -14.921 6.216 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.570 -14.638 4.964 1.00 0.00 H new ATOM 674 N GLU A 44 7.992 -9.805 7.531 1.00 0.00 N ATOM 675 CA GLU A 44 7.488 -8.818 8.479 1.00 0.00 C ATOM 676 C GLU A 44 7.781 -7.401 7.996 1.00 0.00 C ATOM 677 O GLU A 44 6.931 -6.515 8.085 1.00 0.00 O ATOM 678 CB GLU A 44 8.113 -9.038 9.859 1.00 0.00 C ATOM 679 CG GLU A 44 7.563 -10.252 10.589 1.00 0.00 C ATOM 680 CD GLU A 44 6.270 -9.955 11.323 1.00 0.00 C ATOM 681 OE1 GLU A 44 6.278 -9.071 12.205 1.00 0.00 O ATOM 682 OE2 GLU A 44 5.250 -10.607 11.015 1.00 0.00 O ATOM 0 H GLU A 44 8.575 -10.531 7.947 1.00 0.00 H new ATOM 0 HA GLU A 44 6.408 -8.942 8.553 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.191 -9.150 9.747 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.946 -8.151 10.470 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.393 -11.056 9.873 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.306 -10.611 11.301 1.00 0.00 H new ATOM 689 N ARG A 45 8.991 -7.194 7.486 1.00 0.00 N ATOM 690 CA ARG A 45 9.397 -5.884 6.990 1.00 0.00 C ATOM 691 C ARG A 45 8.476 -5.418 5.867 1.00 0.00 C ATOM 692 O ARG A 45 7.821 -4.381 5.977 1.00 0.00 O ATOM 693 CB ARG A 45 10.843 -5.930 6.492 1.00 0.00 C ATOM 694 CG ARG A 45 11.345 -4.600 5.954 1.00 0.00 C ATOM 695 CD ARG A 45 12.861 -4.509 6.018 1.00 0.00 C ATOM 696 NE ARG A 45 13.380 -3.426 5.188 1.00 0.00 N ATOM 697 CZ ARG A 45 14.668 -3.274 4.899 1.00 0.00 C ATOM 698 NH1 ARG A 45 15.562 -4.132 5.369 1.00 0.00 N ATOM 699 NH2 ARG A 45 15.062 -2.262 4.137 1.00 0.00 N ATOM 0 H ARG A 45 9.707 -7.916 7.405 1.00 0.00 H new ATOM 0 HA ARG A 45 9.325 -5.173 7.813 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.490 -6.249 7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.925 -6.683 5.708 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.015 -4.476 4.922 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.906 -3.785 6.529 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.171 -4.354 7.051 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.295 -5.455 5.693 1.00 0.00 H new ATOM 0 HE ARG A 45 12.718 -2.749 4.809 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.262 -4.912 5.954 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.550 -4.013 5.145 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.376 -1.601 3.773 1.00 0.00 H new ATOM 0 HH22 ARG A 45 16.051 -2.145 3.915 1.00 0.00 H new ATOM 713 N LYS A 46 8.430 -6.190 4.787 1.00 0.00 N ATOM 714 CA LYS A 46 7.589 -5.858 3.643 1.00 0.00 C ATOM 715 C LYS A 46 6.132 -5.702 4.066 1.00 0.00 C ATOM 716 O LYS A 46 5.513 -4.666 3.825 1.00 0.00 O ATOM 717 CB LYS A 46 7.706 -6.939 2.567 1.00 0.00 C ATOM 718 CG LYS A 46 9.096 -7.051 1.965 1.00 0.00 C ATOM 719 CD LYS A 46 9.130 -8.053 0.823 1.00 0.00 C ATOM 720 CE LYS A 46 10.535 -8.211 0.262 1.00 0.00 C ATOM 721 NZ LYS A 46 11.532 -8.485 1.334 1.00 0.00 N ATOM 0 H LYS A 46 8.966 -7.051 4.680 1.00 0.00 H new ATOM 0 HA LYS A 46 7.934 -4.908 3.234 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.428 -7.901 2.998 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.991 -6.727 1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.416 -6.074 1.603 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.804 -7.353 2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.766 -9.019 1.174 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.455 -7.727 0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.547 -9.025 -0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.817 -7.304 -0.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.181 -7.677 1.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.039 -8.629 2.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.073 -9.340 1.095 1.00 0.00 H new ATOM 735 N VAL A 47 5.591 -6.738 4.700 1.00 0.00 N ATOM 736 CA VAL A 47 4.207 -6.715 5.159 1.00 0.00 C ATOM 737 C VAL A 47 3.924 -5.467 5.988 1.00 0.00 C ATOM 738 O VAL A 47 2.973 -4.734 5.718 1.00 0.00 O ATOM 739 CB VAL A 47 3.873 -7.962 5.999 1.00 0.00 C ATOM 740 CG1 VAL A 47 2.440 -7.898 6.505 1.00 0.00 C ATOM 741 CG2 VAL A 47 4.105 -9.227 5.187 1.00 0.00 C ATOM 0 H VAL A 47 6.090 -7.603 4.907 1.00 0.00 H new ATOM 0 HA VAL A 47 3.578 -6.707 4.269 1.00 0.00 H new ATOM 0 HB VAL A 47 4.536 -7.985 6.864 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.223 -8.788 7.096 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.312 -7.010 7.125 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.757 -7.850 5.657 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.864 -10.099 5.795 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.467 -9.214 4.303 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.150 -9.276 4.880 1.00 0.00 H new ATOM 751 N GLU A 48 4.756 -5.232 6.998 1.00 0.00 N ATOM 752 CA GLU A 48 4.595 -4.072 7.866 1.00 0.00 C ATOM 753 C GLU A 48 4.490 -2.789 7.047 1.00 0.00 C ATOM 754 O GLU A 48 3.560 -2.002 7.223 1.00 0.00 O ATOM 755 CB GLU A 48 5.767 -3.972 8.844 1.00 0.00 C ATOM 756 CG GLU A 48 5.613 -2.860 9.868 1.00 0.00 C ATOM 757 CD GLU A 48 6.636 -2.948 10.983 1.00 0.00 C ATOM 758 OE1 GLU A 48 7.745 -2.399 10.815 1.00 0.00 O ATOM 759 OE2 GLU A 48 6.329 -3.566 12.024 1.00 0.00 O ATOM 0 H GLU A 48 5.548 -5.830 7.235 1.00 0.00 H new ATOM 0 HA GLU A 48 3.671 -4.198 8.430 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.875 -4.923 9.366 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.686 -3.811 8.281 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.708 -1.896 9.369 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.611 -2.901 10.295 1.00 0.00 H new ATOM 766 N ILE A 49 5.450 -2.586 6.151 1.00 0.00 N ATOM 767 CA ILE A 49 5.466 -1.400 5.304 1.00 0.00 C ATOM 768 C ILE A 49 4.148 -1.243 4.553 1.00 0.00 C ATOM 769 O ILE A 49 3.569 -0.159 4.516 1.00 0.00 O ATOM 770 CB ILE A 49 6.621 -1.450 4.287 1.00 0.00 C ATOM 771 CG1 ILE A 49 7.965 -1.542 5.013 1.00 0.00 C ATOM 772 CG2 ILE A 49 6.584 -0.226 3.383 1.00 0.00 C ATOM 773 CD1 ILE A 49 9.035 -2.255 4.215 1.00 0.00 C ATOM 0 H ILE A 49 6.227 -3.228 5.993 1.00 0.00 H new ATOM 0 HA ILE A 49 5.610 -0.544 5.963 1.00 0.00 H new ATOM 0 HB ILE A 49 6.502 -2.339 3.668 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.310 -0.536 5.251 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.822 -2.062 5.960 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.407 -0.276 2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 49 5.637 -0.200 2.844 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.682 0.676 3.987 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.960 -2.283 4.791 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.711 -3.273 4.000 1.00 0.00 H new ATOM 0 HD13 ILE A 49 9.206 -1.723 3.279 1.00 0.00 H new ATOM 785 N ASN A 50 3.680 -2.335 3.957 1.00 0.00 N ATOM 786 CA ASN A 50 2.429 -2.319 3.207 1.00 0.00 C ATOM 787 C ASN A 50 1.257 -1.952 4.112 1.00 0.00 C ATOM 788 O ASN A 50 0.385 -1.171 3.730 1.00 0.00 O ATOM 789 CB ASN A 50 2.181 -3.683 2.561 1.00 0.00 C ATOM 790 CG ASN A 50 1.550 -3.565 1.187 1.00 0.00 C ATOM 791 OD1 ASN A 50 1.664 -2.534 0.525 1.00 0.00 O ATOM 792 ND2 ASN A 50 0.878 -4.625 0.751 1.00 0.00 N ATOM 0 H ASN A 50 4.148 -3.241 3.979 1.00 0.00 H new ATOM 0 HA ASN A 50 2.512 -1.564 2.426 1.00 0.00 H new ATOM 0 HB2 ASN A 50 3.126 -4.221 2.479 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.532 -4.275 3.206 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.431 -4.604 -0.166 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.809 -5.460 1.333 1.00 0.00 H new ATOM 799 N ARG A 51 1.243 -2.520 5.314 1.00 0.00 N ATOM 800 CA ARG A 51 0.179 -2.254 6.273 1.00 0.00 C ATOM 801 C ARG A 51 0.090 -0.763 6.587 1.00 0.00 C ATOM 802 O ARG A 51 -0.964 -0.146 6.433 1.00 0.00 O ATOM 803 CB ARG A 51 0.415 -3.044 7.562 1.00 0.00 C ATOM 804 CG ARG A 51 -0.765 -3.012 8.520 1.00 0.00 C ATOM 805 CD ARG A 51 -0.366 -3.484 9.910 1.00 0.00 C ATOM 806 NE ARG A 51 0.169 -4.843 9.893 1.00 0.00 N ATOM 807 CZ ARG A 51 0.473 -5.527 10.991 1.00 0.00 C ATOM 808 NH1 ARG A 51 0.294 -4.982 12.186 1.00 0.00 N ATOM 809 NH2 ARG A 51 0.956 -6.759 10.894 1.00 0.00 N ATOM 0 H ARG A 51 1.958 -3.168 5.646 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.764 -2.571 5.828 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.638 -4.080 7.308 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.294 -2.644 8.068 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.161 -1.998 8.578 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.565 -3.645 8.135 1.00 0.00 H new ATOM 0 HD2 ARG A 51 0.380 -2.806 10.323 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.233 -3.444 10.569 1.00 0.00 H new ATOM 0 HE ARG A 51 0.317 -5.291 8.989 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.078 -4.035 12.264 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.528 -5.509 13.027 1.00 0.00 H new ATOM 0 HH21 ARG A 51 1.094 -7.182 9.976 1.00 0.00 H new ATOM 0 HH22 ARG A 51 1.189 -7.283 11.737 1.00 0.00 H new ATOM 823 N LYS A 52 1.204 -0.189 7.028 1.00 0.00 N ATOM 824 CA LYS A 52 1.255 1.229 7.364 1.00 0.00 C ATOM 825 C LYS A 52 0.821 2.084 6.177 1.00 0.00 C ATOM 826 O LYS A 52 -0.047 2.947 6.306 1.00 0.00 O ATOM 827 CB LYS A 52 2.668 1.621 7.799 1.00 0.00 C ATOM 828 CG LYS A 52 2.944 1.366 9.271 1.00 0.00 C ATOM 829 CD LYS A 52 4.400 1.629 9.619 1.00 0.00 C ATOM 830 CE LYS A 52 4.724 3.114 9.575 1.00 0.00 C ATOM 831 NZ LYS A 52 6.189 3.359 9.479 1.00 0.00 N ATOM 0 H LYS A 52 2.085 -0.685 7.161 1.00 0.00 H new ATOM 0 HA LYS A 52 0.566 1.407 8.190 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.390 1.066 7.201 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.824 2.679 7.587 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.303 2.005 9.878 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.691 0.335 9.516 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.614 1.238 10.614 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.044 1.094 8.921 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.223 3.570 8.721 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.333 3.598 10.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.369 4.383 9.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.665 2.946 10.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.558 2.919 8.612 1.00 0.00 H new ATOM 845 N ARG A 53 1.431 1.838 5.022 1.00 0.00 N ATOM 846 CA ARG A 53 1.108 2.585 3.813 1.00 0.00 C ATOM 847 C ARG A 53 -0.378 2.469 3.483 1.00 0.00 C ATOM 848 O ARG A 53 -1.028 3.458 3.140 1.00 0.00 O ATOM 849 CB ARG A 53 1.943 2.079 2.636 1.00 0.00 C ATOM 850 CG ARG A 53 3.192 2.906 2.375 1.00 0.00 C ATOM 851 CD ARG A 53 4.073 2.989 3.612 1.00 0.00 C ATOM 852 NE ARG A 53 3.735 4.137 4.449 1.00 0.00 N ATOM 853 CZ ARG A 53 4.089 5.385 4.162 1.00 0.00 C ATOM 854 NH1 ARG A 53 4.787 5.644 3.065 1.00 0.00 N ATOM 855 NH2 ARG A 53 3.744 6.377 4.973 1.00 0.00 N ATOM 0 H ARG A 53 2.152 1.127 4.898 1.00 0.00 H new ATOM 0 HA ARG A 53 1.343 3.634 3.991 1.00 0.00 H new ATOM 0 HB2 ARG A 53 2.235 1.046 2.826 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.325 2.076 1.738 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.757 2.465 1.554 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.906 3.910 2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.968 2.073 4.194 1.00 0.00 H new ATOM 0 HD3 ARG A 53 5.118 3.057 3.309 1.00 0.00 H new ATOM 0 HE ARG A 53 3.198 3.972 5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.054 4.884 2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.057 6.603 2.847 1.00 0.00 H new ATOM 0 HH21 ARG A 53 3.207 6.182 5.818 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.016 7.335 4.752 1.00 0.00 H new ATOM 869 N LEU A 54 -0.909 1.256 3.588 1.00 0.00 N ATOM 870 CA LEU A 54 -2.318 1.010 3.301 1.00 0.00 C ATOM 871 C LEU A 54 -3.213 1.818 4.234 1.00 0.00 C ATOM 872 O LEU A 54 -4.064 2.585 3.783 1.00 0.00 O ATOM 873 CB LEU A 54 -2.633 -0.481 3.437 1.00 0.00 C ATOM 874 CG LEU A 54 -2.328 -1.346 2.214 1.00 0.00 C ATOM 875 CD1 LEU A 54 -2.366 -2.821 2.580 1.00 0.00 C ATOM 876 CD2 LEU A 54 -3.312 -1.048 1.091 1.00 0.00 C ATOM 0 H LEU A 54 -0.385 0.427 3.870 1.00 0.00 H new ATOM 0 HA LEU A 54 -2.515 1.325 2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.072 -0.875 4.284 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.691 -0.588 3.678 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.324 -1.105 1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.147 -3.421 1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.622 -3.024 3.350 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.357 -3.077 2.956 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.080 -1.673 0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.326 -1.260 1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.236 0.002 0.809 1.00 0.00 H new ATOM 888 N GLU A 55 -3.013 1.643 5.537 1.00 0.00 N ATOM 889 CA GLU A 55 -3.803 2.358 6.533 1.00 0.00 C ATOM 890 C GLU A 55 -3.793 3.859 6.260 1.00 0.00 C ATOM 891 O GLU A 55 -4.834 4.515 6.297 1.00 0.00 O ATOM 892 CB GLU A 55 -3.264 2.080 7.938 1.00 0.00 C ATOM 893 CG GLU A 55 -3.861 0.842 8.585 1.00 0.00 C ATOM 894 CD GLU A 55 -3.467 0.698 10.042 1.00 0.00 C ATOM 895 OE1 GLU A 55 -4.152 1.289 10.903 1.00 0.00 O ATOM 896 OE2 GLU A 55 -2.474 -0.006 10.322 1.00 0.00 O ATOM 0 H GLU A 55 -2.312 1.013 5.927 1.00 0.00 H new ATOM 0 HA GLU A 55 -4.831 2.002 6.469 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.181 1.966 7.887 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.464 2.944 8.572 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -4.947 0.885 8.509 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -3.538 -0.042 8.036 1.00 0.00 H new ATOM 903 N VAL A 56 -2.608 4.397 5.986 1.00 0.00 N ATOM 904 CA VAL A 56 -2.461 5.821 5.707 1.00 0.00 C ATOM 905 C VAL A 56 -3.162 6.200 4.407 1.00 0.00 C ATOM 906 O VAL A 56 -3.693 7.303 4.276 1.00 0.00 O ATOM 907 CB VAL A 56 -0.978 6.224 5.614 1.00 0.00 C ATOM 908 CG1 VAL A 56 -0.845 7.715 5.344 1.00 0.00 C ATOM 909 CG2 VAL A 56 -0.241 5.837 6.888 1.00 0.00 C ATOM 0 H VAL A 56 -1.736 3.868 5.951 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.924 6.356 6.536 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.525 5.687 4.781 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.210 7.981 5.282 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.337 7.960 4.403 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.313 8.275 6.154 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.806 6.129 6.806 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.694 6.346 7.739 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.307 4.759 7.033 1.00 0.00 H new ATOM 919 N ASP A 57 -3.158 5.280 3.449 1.00 0.00 N ATOM 920 CA ASP A 57 -3.795 5.517 2.159 1.00 0.00 C ATOM 921 C ASP A 57 -5.305 5.666 2.317 1.00 0.00 C ATOM 922 O ASP A 57 -5.890 6.661 1.888 1.00 0.00 O ATOM 923 CB ASP A 57 -3.481 4.374 1.193 1.00 0.00 C ATOM 924 CG ASP A 57 -3.388 4.841 -0.247 1.00 0.00 C ATOM 925 OD1 ASP A 57 -2.708 5.857 -0.498 1.00 0.00 O ATOM 926 OD2 ASP A 57 -3.997 4.190 -1.122 1.00 0.00 O ATOM 0 H ASP A 57 -2.721 4.363 3.541 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.397 6.446 1.751 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.540 3.907 1.482 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.254 3.610 1.275 1.00 0.00 H new ATOM 931 N TYR A 58 -5.930 4.669 2.934 1.00 0.00 N ATOM 932 CA TYR A 58 -7.373 4.687 3.145 1.00 0.00 C ATOM 933 C TYR A 58 -7.763 5.769 4.148 1.00 0.00 C ATOM 934 O TYR A 58 -8.882 6.279 4.124 1.00 0.00 O ATOM 935 CB TYR A 58 -7.854 3.322 3.639 1.00 0.00 C ATOM 936 CG TYR A 58 -7.673 2.214 2.626 1.00 0.00 C ATOM 937 CD1 TYR A 58 -8.515 2.106 1.526 1.00 0.00 C ATOM 938 CD2 TYR A 58 -6.659 1.275 2.768 1.00 0.00 C ATOM 939 CE1 TYR A 58 -8.354 1.095 0.599 1.00 0.00 C ATOM 940 CE2 TYR A 58 -6.489 0.261 1.845 1.00 0.00 C ATOM 941 CZ TYR A 58 -7.339 0.175 0.763 1.00 0.00 C ATOM 942 OH TYR A 58 -7.174 -0.833 -0.160 1.00 0.00 O ATOM 0 H TYR A 58 -5.461 3.839 3.296 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.851 4.911 2.191 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.313 3.063 4.549 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.909 3.392 3.904 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.310 2.825 1.394 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.992 1.339 3.615 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.019 1.025 -0.249 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -5.695 -0.460 1.970 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.414 -1.394 0.101 1.00 0.00 H new ATOM 952 N GLY A 59 -6.830 6.115 5.030 1.00 0.00 N ATOM 953 CA GLY A 59 -7.094 7.134 6.028 1.00 0.00 C ATOM 954 C GLY A 59 -7.604 6.551 7.331 1.00 0.00 C ATOM 955 O GLY A 59 -8.530 7.088 7.940 1.00 0.00 O ATOM 0 H GLY A 59 -5.896 5.707 5.071 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.180 7.697 6.218 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.827 7.839 5.637 1.00 0.00 H new ATOM 959 N LEU A 60 -7.001 5.447 7.760 1.00 0.00 N ATOM 960 CA LEU A 60 -7.402 4.789 8.998 1.00 0.00 C ATOM 961 C LEU A 60 -6.394 5.062 10.110 1.00 0.00 C ATOM 962 O LEU A 60 -6.735 5.028 11.293 1.00 0.00 O ATOM 963 CB LEU A 60 -7.538 3.281 8.777 1.00 0.00 C ATOM 964 CG LEU A 60 -8.503 2.850 7.672 1.00 0.00 C ATOM 965 CD1 LEU A 60 -8.630 1.335 7.635 1.00 0.00 C ATOM 966 CD2 LEU A 60 -9.866 3.496 7.872 1.00 0.00 C ATOM 0 H LEU A 60 -6.233 4.989 7.269 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.368 5.194 9.300 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.552 2.877 8.549 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.861 2.824 9.713 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.102 3.184 6.715 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.321 1.047 6.843 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -7.653 0.893 7.443 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.008 0.978 8.593 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.540 3.178 7.076 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.274 3.193 8.836 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.762 4.581 7.847 1.00 0.00 H new ATOM 978 N SER A 61 -5.152 5.333 9.723 1.00 0.00 N ATOM 979 CA SER A 61 -4.093 5.611 10.687 1.00 0.00 C ATOM 980 C SER A 61 -3.437 6.958 10.400 1.00 0.00 C ATOM 981 O SER A 61 -2.793 7.138 9.368 1.00 0.00 O ATOM 982 CB SER A 61 -3.041 4.500 10.654 1.00 0.00 C ATOM 983 OG SER A 61 -2.320 4.446 11.873 1.00 0.00 O ATOM 0 H SER A 61 -4.854 5.366 8.748 1.00 0.00 H new ATOM 0 HA SER A 61 -4.540 5.649 11.680 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.526 3.541 10.471 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.352 4.671 9.827 1.00 0.00 H new ATOM 0 HG SER A 61 -1.655 3.727 11.828 1.00 0.00 H new