USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 MET CE :methyl -147:sc= -7.36! (180deg=-11.6!) USER MOD Set 1.2: A 47 MET CE :methyl 158:sc= -3.13 (180deg=-3.9!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.53 K(o=-0.53,f=-4.1!) USER MOD Single : A 29 THR OG1 : rot 17:sc= 0.187 USER MOD Single : A 31 MET CE :methyl -119:sc= -3.42! (180deg=-8.51!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -3.5! C(o=-4.1!,f=-3.5!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 ASN : amide:sc= -1.97 X(o=-2,f=-2.4) USER MOD Single : A 51 GLN : amide:sc= -0.0112 X(o=-0.011,f=-0.42) USER MOD Single : A 53 MET CE :methyl 148:sc= 0 (180deg=-1.17) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.792 3.833 3.289 1.00 0.00 N ATOM 211 CA ALA A 18 15.751 4.651 3.899 1.00 0.00 C ATOM 212 C ALA A 18 15.019 5.481 2.849 1.00 0.00 C ATOM 213 O ALA A 18 13.807 5.351 2.677 1.00 0.00 O ATOM 214 CB ALA A 18 16.348 5.556 4.967 1.00 0.00 C ATOM 0 HA ALA A 18 15.027 3.984 4.367 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.559 6.161 5.414 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.819 4.947 5.738 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.094 6.209 4.515 1.00 0.00 H new ATOM 220 N TRP A 19 15.761 6.333 2.152 1.00 0.00 N ATOM 221 CA TRP A 19 15.181 7.184 1.120 1.00 0.00 C ATOM 222 C TRP A 19 14.558 6.346 0.009 1.00 0.00 C ATOM 223 O TRP A 19 13.553 6.736 -0.586 1.00 0.00 O ATOM 224 CB TRP A 19 16.248 8.113 0.537 1.00 0.00 C ATOM 225 CG TRP A 19 17.126 7.446 -0.478 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.420 7.043 -0.305 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.775 7.106 -1.824 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.893 6.473 -1.462 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.903 6.499 -2.408 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.616 7.253 -2.591 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.905 6.042 -3.724 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.619 6.799 -3.896 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.757 6.199 -4.452 1.00 0.00 C ATOM 0 H TRP A 19 16.765 6.453 2.283 1.00 0.00 H new ATOM 0 HA TRP A 19 14.396 7.785 1.579 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.759 8.972 0.076 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.868 8.496 1.347 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.987 7.156 0.607 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.830 6.092 -1.595 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.734 7.713 -2.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.781 5.580 -4.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.729 6.908 -4.498 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.727 5.854 -5.475 1.00 0.00 H new ATOM 244 N ILE A 20 15.160 5.193 -0.265 1.00 0.00 N ATOM 245 CA ILE A 20 14.662 4.300 -1.303 1.00 0.00 C ATOM 246 C ILE A 20 13.262 3.796 -0.969 1.00 0.00 C ATOM 247 O ILE A 20 12.359 3.841 -1.805 1.00 0.00 O ATOM 248 CB ILE A 20 15.596 3.092 -1.502 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.968 3.557 -1.996 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.982 2.103 -2.482 1.00 0.00 C ATOM 251 CD1 ILE A 20 18.039 2.493 -1.894 1.00 0.00 C ATOM 0 H ILE A 20 15.993 4.856 0.218 1.00 0.00 H new ATOM 0 HA ILE A 20 14.627 4.878 -2.226 1.00 0.00 H new ATOM 0 HB ILE A 20 15.726 2.590 -0.543 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.882 3.876 -3.035 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.277 4.429 -1.419 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.654 1.255 -2.612 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.026 1.752 -2.094 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.826 2.593 -3.443 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.984 2.892 -2.261 1.00 0.00 H new ATOM 0 HD12 ILE A 20 18.153 2.190 -0.853 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.752 1.629 -2.494 1.00 0.00 H new ATOM 263 N MET A 21 13.088 3.317 0.258 1.00 0.00 N ATOM 264 CA MET A 21 11.796 2.807 0.704 1.00 0.00 C ATOM 265 C MET A 21 10.654 3.605 0.083 1.00 0.00 C ATOM 266 O MET A 21 9.669 3.034 -0.386 1.00 0.00 O ATOM 267 CB MET A 21 11.701 2.861 2.230 1.00 0.00 C ATOM 268 CG MET A 21 10.370 2.368 2.773 1.00 0.00 C ATOM 269 SD MET A 21 10.354 0.588 3.061 1.00 0.00 S ATOM 270 CE MET A 21 10.161 -0.024 1.389 1.00 0.00 C ATOM 0 H MET A 21 13.825 3.271 0.962 1.00 0.00 H new ATOM 0 HA MET A 21 11.711 1.770 0.379 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.504 2.260 2.657 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.861 3.887 2.560 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.149 2.885 3.707 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.577 2.626 2.070 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.576 -0.943 1.403 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.647 0.724 0.785 1.00 0.00 H new ATOM 0 HE3 MET A 21 11.142 -0.226 0.960 1.00 0.00 H new ATOM 280 N SER A 22 10.792 4.927 0.084 1.00 0.00 N ATOM 281 CA SER A 22 9.769 5.802 -0.475 1.00 0.00 C ATOM 282 C SER A 22 9.461 5.424 -1.921 1.00 0.00 C ATOM 283 O SER A 22 8.299 5.278 -2.302 1.00 0.00 O ATOM 284 CB SER A 22 10.222 7.262 -0.404 1.00 0.00 C ATOM 285 OG SER A 22 9.135 8.145 -0.623 1.00 0.00 O ATOM 0 H SER A 22 11.602 5.415 0.466 1.00 0.00 H new ATOM 0 HA SER A 22 8.861 5.681 0.116 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.666 7.461 0.572 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.997 7.442 -1.149 1.00 0.00 H new ATOM 0 HG SER A 22 9.450 9.071 -0.571 1.00 0.00 H new ATOM 291 N ARG A 23 10.510 5.266 -2.721 1.00 0.00 N ATOM 292 CA ARG A 23 10.353 4.906 -4.125 1.00 0.00 C ATOM 293 C ARG A 23 9.213 3.907 -4.306 1.00 0.00 C ATOM 294 O ARG A 23 8.302 4.127 -5.105 1.00 0.00 O ATOM 295 CB ARG A 23 11.654 4.315 -4.671 1.00 0.00 C ATOM 296 CG ARG A 23 12.742 5.351 -4.906 1.00 0.00 C ATOM 297 CD ARG A 23 13.721 4.896 -5.977 1.00 0.00 C ATOM 298 NE ARG A 23 13.236 5.192 -7.323 1.00 0.00 N ATOM 299 CZ ARG A 23 13.382 6.373 -7.914 1.00 0.00 C ATOM 300 NH1 ARG A 23 13.996 7.363 -7.281 1.00 0.00 N ATOM 301 NH2 ARG A 23 12.914 6.564 -9.140 1.00 0.00 N ATOM 0 H ARG A 23 11.478 5.382 -2.421 1.00 0.00 H new ATOM 0 HA ARG A 23 10.112 5.812 -4.681 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.024 3.564 -3.972 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.444 3.801 -5.609 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.288 6.296 -5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.279 5.535 -3.975 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.682 5.387 -5.822 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.891 3.824 -5.881 1.00 0.00 H new ATOM 0 HE ARG A 23 12.759 4.451 -7.837 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.358 7.219 -6.338 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.107 8.269 -7.737 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.442 5.804 -9.630 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.026 7.471 -9.593 1.00 0.00 H new ATOM 315 N LEU A 24 9.271 2.810 -3.559 1.00 0.00 N ATOM 316 CA LEU A 24 8.244 1.777 -3.637 1.00 0.00 C ATOM 317 C LEU A 24 6.891 2.320 -3.189 1.00 0.00 C ATOM 318 O LEU A 24 5.847 1.905 -3.694 1.00 0.00 O ATOM 319 CB LEU A 24 8.636 0.575 -2.775 1.00 0.00 C ATOM 320 CG LEU A 24 10.039 0.013 -3.005 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.362 -1.054 -1.971 1.00 0.00 C ATOM 322 CD2 LEU A 24 10.163 -0.551 -4.413 1.00 0.00 C ATOM 0 H LEU A 24 10.018 2.613 -2.893 1.00 0.00 H new ATOM 0 HA LEU A 24 8.161 1.459 -4.676 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.548 0.861 -1.727 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.914 -0.223 -2.949 1.00 0.00 H new ATOM 0 HG LEU A 24 10.758 0.825 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.364 -1.443 -2.150 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.315 -0.619 -0.973 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.639 -1.866 -2.048 1.00 0.00 H new ATOM 0 HD21 LEU A 24 11.168 -0.947 -4.559 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.435 -1.350 -4.550 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.975 0.240 -5.139 1.00 0.00 H new ATOM 334 N ILE A 25 6.917 3.249 -2.240 1.00 0.00 N ATOM 335 CA ILE A 25 5.692 3.851 -1.727 1.00 0.00 C ATOM 336 C ILE A 25 5.033 4.737 -2.778 1.00 0.00 C ATOM 337 O ILE A 25 3.815 4.706 -2.958 1.00 0.00 O ATOM 338 CB ILE A 25 5.962 4.687 -0.463 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.795 3.884 0.538 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.651 5.132 0.168 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.968 2.978 1.424 1.00 0.00 C ATOM 0 H ILE A 25 7.772 3.601 -1.811 1.00 0.00 H new ATOM 0 HA ILE A 25 5.020 3.031 -1.473 1.00 0.00 H new ATOM 0 HB ILE A 25 6.526 5.575 -0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.521 3.281 -0.007 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.360 4.574 1.165 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.859 5.722 1.061 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.091 5.737 -0.545 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.063 4.256 0.441 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.624 2.440 2.108 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.260 3.577 1.996 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.423 2.264 0.807 1.00 0.00 H new ATOM 353 N LYS A 26 5.845 5.527 -3.472 1.00 0.00 N ATOM 354 CA LYS A 26 5.343 6.421 -4.509 1.00 0.00 C ATOM 355 C LYS A 26 4.334 5.706 -5.402 1.00 0.00 C ATOM 356 O LYS A 26 3.203 6.163 -5.562 1.00 0.00 O ATOM 357 CB LYS A 26 6.501 6.955 -5.355 1.00 0.00 C ATOM 358 CG LYS A 26 6.104 8.090 -6.282 1.00 0.00 C ATOM 359 CD LYS A 26 6.165 9.434 -5.576 1.00 0.00 C ATOM 360 CE LYS A 26 7.589 9.964 -5.507 1.00 0.00 C ATOM 361 NZ LYS A 26 7.783 10.885 -4.354 1.00 0.00 N ATOM 0 H LYS A 26 6.855 5.566 -3.335 1.00 0.00 H new ATOM 0 HA LYS A 26 4.842 7.257 -4.022 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.295 7.299 -4.693 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.912 6.139 -5.949 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.766 8.102 -7.148 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.094 7.920 -6.655 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.534 10.151 -6.101 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.763 9.335 -4.568 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.284 9.128 -5.425 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.827 10.487 -6.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.766 11.224 -4.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.138 11.696 -4.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.581 10.379 -3.468 1.00 0.00 H new ATOM 375 N GLN A 27 4.751 4.584 -5.978 1.00 0.00 N ATOM 376 CA GLN A 27 3.882 3.807 -6.854 1.00 0.00 C ATOM 377 C GLN A 27 2.509 3.609 -6.221 1.00 0.00 C ATOM 378 O GLN A 27 1.482 3.888 -6.842 1.00 0.00 O ATOM 379 CB GLN A 27 4.516 2.449 -7.161 1.00 0.00 C ATOM 380 CG GLN A 27 5.719 2.534 -8.086 1.00 0.00 C ATOM 381 CD GLN A 27 5.327 2.740 -9.536 1.00 0.00 C ATOM 382 OE1 GLN A 27 4.498 3.594 -9.852 1.00 0.00 O ATOM 383 NE2 GLN A 27 5.922 1.956 -10.428 1.00 0.00 N ATOM 0 H GLN A 27 5.685 4.192 -5.854 1.00 0.00 H new ATOM 0 HA GLN A 27 3.756 4.360 -7.785 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.820 1.980 -6.225 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.765 1.801 -7.614 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.361 3.355 -7.767 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.305 1.619 -7.999 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.603 1.261 -10.122 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.698 2.049 -11.419 1.00 0.00 H new ATOM 392 N LEU A 28 2.496 3.125 -4.984 1.00 0.00 N ATOM 393 CA LEU A 28 1.248 2.890 -4.267 1.00 0.00 C ATOM 394 C LEU A 28 0.491 4.196 -4.048 1.00 0.00 C ATOM 395 O LEU A 28 -0.647 4.349 -4.493 1.00 0.00 O ATOM 396 CB LEU A 28 1.529 2.218 -2.922 1.00 0.00 C ATOM 397 CG LEU A 28 1.543 0.689 -2.925 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.612 0.167 -3.873 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.768 0.154 -1.518 1.00 0.00 C ATOM 0 H LEU A 28 3.336 2.888 -4.457 1.00 0.00 H new ATOM 0 HA LEU A 28 0.628 2.230 -4.874 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.494 2.569 -2.558 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.777 2.553 -2.207 1.00 0.00 H new ATOM 0 HG LEU A 28 0.573 0.337 -3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.607 -0.923 -3.862 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.406 0.521 -4.883 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.589 0.529 -3.554 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.775 -0.936 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.724 0.515 -1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.966 0.499 -0.865 1.00 0.00 H new ATOM 411 N THR A 29 1.131 5.136 -3.360 1.00 0.00 N ATOM 412 CA THR A 29 0.519 6.430 -3.082 1.00 0.00 C ATOM 413 C THR A 29 -0.129 7.011 -4.334 1.00 0.00 C ATOM 414 O THR A 29 -1.069 7.802 -4.247 1.00 0.00 O ATOM 415 CB THR A 29 1.552 7.435 -2.539 1.00 0.00 C ATOM 416 OG1 THR A 29 2.704 7.462 -3.389 1.00 0.00 O ATOM 417 CG2 THR A 29 1.969 7.069 -1.122 1.00 0.00 C ATOM 0 H THR A 29 2.073 5.026 -2.985 1.00 0.00 H new ATOM 0 HA THR A 29 -0.246 6.262 -2.324 1.00 0.00 H new ATOM 0 HB THR A 29 1.091 8.423 -2.522 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.483 7.055 -4.253 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.699 7.793 -0.759 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.094 7.078 -0.471 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.413 6.073 -1.119 1.00 0.00 H new ATOM 425 N ASP A 30 0.377 6.614 -5.496 1.00 0.00 N ATOM 426 CA ASP A 30 -0.154 7.094 -6.766 1.00 0.00 C ATOM 427 C ASP A 30 -1.475 6.407 -7.097 1.00 0.00 C ATOM 428 O ASP A 30 -2.369 7.011 -7.688 1.00 0.00 O ATOM 429 CB ASP A 30 0.856 6.854 -7.889 1.00 0.00 C ATOM 430 CG ASP A 30 1.820 8.012 -8.058 1.00 0.00 C ATOM 431 OD1 ASP A 30 1.359 9.173 -8.051 1.00 0.00 O ATOM 432 OD2 ASP A 30 3.034 7.758 -8.198 1.00 0.00 O ATOM 0 H ASP A 30 1.155 5.960 -5.585 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.335 8.165 -6.674 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.419 5.944 -7.679 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.322 6.690 -8.825 1.00 0.00 H new ATOM 437 N MET A 31 -1.589 5.139 -6.714 1.00 0.00 N ATOM 438 CA MET A 31 -2.801 4.370 -6.971 1.00 0.00 C ATOM 439 C MET A 31 -3.973 4.915 -6.161 1.00 0.00 C ATOM 440 O MET A 31 -4.937 5.438 -6.720 1.00 0.00 O ATOM 441 CB MET A 31 -2.575 2.895 -6.633 1.00 0.00 C ATOM 442 CG MET A 31 -1.645 2.185 -7.603 1.00 0.00 C ATOM 443 SD MET A 31 -1.414 0.444 -7.195 1.00 0.00 S ATOM 444 CE MET A 31 0.233 0.477 -6.493 1.00 0.00 C ATOM 0 H MET A 31 -0.857 4.623 -6.225 1.00 0.00 H new ATOM 0 HA MET A 31 -3.041 4.461 -8.030 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.163 2.820 -5.627 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.536 2.382 -6.623 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.048 2.267 -8.613 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.677 2.685 -7.604 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.895 -0.152 -7.088 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.608 1.500 -6.493 1.00 0.00 H new ATOM 0 HE3 MET A 31 0.200 0.103 -5.470 1.00 0.00 H new ATOM 454 N GLY A 32 -3.884 4.790 -4.840 1.00 0.00 N ATOM 455 CA GLY A 32 -4.944 5.275 -3.976 1.00 0.00 C ATOM 456 C GLY A 32 -4.832 4.736 -2.563 1.00 0.00 C ATOM 457 O GLY A 32 -5.840 4.415 -1.932 1.00 0.00 O ATOM 0 H GLY A 32 -3.097 4.362 -4.353 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.917 6.364 -3.949 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.909 4.990 -4.395 1.00 0.00 H new ATOM 461 N PHE A 33 -3.604 4.634 -2.066 1.00 0.00 N ATOM 462 CA PHE A 33 -3.364 4.127 -0.720 1.00 0.00 C ATOM 463 C PHE A 33 -2.375 5.017 0.028 1.00 0.00 C ATOM 464 O PHE A 33 -1.425 5.550 -0.545 1.00 0.00 O ATOM 465 CB PHE A 33 -2.834 2.693 -0.779 1.00 0.00 C ATOM 466 CG PHE A 33 -3.556 1.828 -1.772 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.924 1.632 -1.675 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.866 1.211 -2.803 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.590 0.835 -2.587 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.526 0.414 -3.719 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.890 0.226 -3.611 1.00 0.00 C ATOM 0 H PHE A 33 -2.760 4.896 -2.575 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.312 4.134 -0.181 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.774 2.716 -1.032 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -2.916 2.243 0.210 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.476 2.107 -0.878 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.799 1.355 -2.892 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.656 0.688 -2.499 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.976 -0.061 -4.518 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.409 -0.396 -4.326 1.00 0.00 H new ATOM 481 N PRO A 34 -2.604 5.182 1.340 1.00 0.00 N ATOM 482 CA PRO A 34 -1.744 6.007 2.195 1.00 0.00 C ATOM 483 C PRO A 34 -0.371 5.380 2.413 1.00 0.00 C ATOM 484 O PRO A 34 -0.188 4.179 2.214 1.00 0.00 O ATOM 485 CB PRO A 34 -2.517 6.074 3.514 1.00 0.00 C ATOM 486 CG PRO A 34 -3.358 4.844 3.524 1.00 0.00 C ATOM 487 CD PRO A 34 -3.718 4.577 2.088 1.00 0.00 C ATOM 0 HA PRO A 34 -1.543 6.983 1.752 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.841 6.098 4.368 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.130 6.973 3.568 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.814 4.003 3.953 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.252 4.988 4.130 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.804 3.509 1.887 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.673 5.029 1.822 1.00 0.00 H new ATOM 495 N ARG A 35 0.590 6.200 2.823 1.00 0.00 N ATOM 496 CA ARG A 35 1.947 5.726 3.068 1.00 0.00 C ATOM 497 C ARG A 35 2.003 4.866 4.327 1.00 0.00 C ATOM 498 O ARG A 35 2.832 3.963 4.436 1.00 0.00 O ATOM 499 CB ARG A 35 2.907 6.909 3.202 1.00 0.00 C ATOM 500 CG ARG A 35 2.563 7.846 4.348 1.00 0.00 C ATOM 501 CD ARG A 35 3.007 9.271 4.056 1.00 0.00 C ATOM 502 NE ARG A 35 3.347 10.000 5.275 1.00 0.00 N ATOM 503 CZ ARG A 35 4.090 11.101 5.290 1.00 0.00 C ATOM 504 NH1 ARG A 35 4.567 11.598 4.157 1.00 0.00 N ATOM 505 NH2 ARG A 35 4.356 11.707 6.439 1.00 0.00 N ATOM 0 H ARG A 35 0.454 7.197 2.993 1.00 0.00 H new ATOM 0 HA ARG A 35 2.251 5.115 2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.919 6.530 3.345 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.907 7.474 2.270 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.487 7.828 4.524 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.041 7.495 5.262 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.871 9.252 3.392 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.211 9.798 3.529 1.00 0.00 H new ATOM 0 HE ARG A 35 2.995 9.644 6.164 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.364 11.135 3.271 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.137 12.444 4.171 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.990 11.328 7.312 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.927 12.552 6.450 1.00 0.00 H new ATOM 519 N GLU A 36 1.116 5.154 5.274 1.00 0.00 N ATOM 520 CA GLU A 36 1.067 4.407 6.526 1.00 0.00 C ATOM 521 C GLU A 36 1.236 2.911 6.274 1.00 0.00 C ATOM 522 O GLU A 36 2.212 2.292 6.697 1.00 0.00 O ATOM 523 CB GLU A 36 -0.256 4.667 7.249 1.00 0.00 C ATOM 524 CG GLU A 36 -0.170 5.758 8.303 1.00 0.00 C ATOM 525 CD GLU A 36 -1.243 5.628 9.366 1.00 0.00 C ATOM 526 OE1 GLU A 36 -2.160 4.800 9.187 1.00 0.00 O ATOM 527 OE2 GLU A 36 -1.166 6.357 10.378 1.00 0.00 O ATOM 0 H GLU A 36 0.422 5.898 5.199 1.00 0.00 H new ATOM 0 HA GLU A 36 1.890 4.747 7.155 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.013 4.942 6.515 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.590 3.743 7.721 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.811 5.724 8.776 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.258 6.732 7.821 1.00 0.00 H new ATOM 534 N PRO A 37 0.263 2.317 5.569 1.00 0.00 N ATOM 535 CA PRO A 37 0.280 0.887 5.245 1.00 0.00 C ATOM 536 C PRO A 37 1.364 0.536 4.231 1.00 0.00 C ATOM 537 O PRO A 37 2.156 -0.380 4.447 1.00 0.00 O ATOM 538 CB PRO A 37 -1.108 0.641 4.650 1.00 0.00 C ATOM 539 CG PRO A 37 -1.532 1.966 4.116 1.00 0.00 C ATOM 540 CD PRO A 37 -0.930 2.994 5.033 1.00 0.00 C ATOM 0 HA PRO A 37 0.498 0.274 6.119 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.073 -0.111 3.861 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.804 0.278 5.406 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.183 2.104 3.093 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.619 2.049 4.096 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.667 3.906 4.497 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.621 3.278 5.826 1.00 0.00 H new ATOM 548 N ALA A 38 1.392 1.271 3.124 1.00 0.00 N ATOM 549 CA ALA A 38 2.381 1.039 2.078 1.00 0.00 C ATOM 550 C ALA A 38 3.764 0.800 2.673 1.00 0.00 C ATOM 551 O ALA A 38 4.536 -0.012 2.165 1.00 0.00 O ATOM 552 CB ALA A 38 2.414 2.215 1.113 1.00 0.00 C ATOM 0 H ALA A 38 0.741 2.032 2.928 1.00 0.00 H new ATOM 0 HA ALA A 38 2.091 0.142 1.530 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.157 2.028 0.337 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.433 2.337 0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.676 3.123 1.655 1.00 0.00 H new ATOM 558 N GLU A 39 4.071 1.514 3.751 1.00 0.00 N ATOM 559 CA GLU A 39 5.363 1.380 4.414 1.00 0.00 C ATOM 560 C GLU A 39 5.422 0.096 5.236 1.00 0.00 C ATOM 561 O GLU A 39 6.289 -0.751 5.020 1.00 0.00 O ATOM 562 CB GLU A 39 5.627 2.588 5.315 1.00 0.00 C ATOM 563 CG GLU A 39 6.860 2.438 6.189 1.00 0.00 C ATOM 564 CD GLU A 39 6.872 3.409 7.354 1.00 0.00 C ATOM 565 OE1 GLU A 39 7.052 4.621 7.112 1.00 0.00 O ATOM 566 OE2 GLU A 39 6.702 2.958 8.505 1.00 0.00 O ATOM 0 H GLU A 39 3.443 2.191 4.184 1.00 0.00 H new ATOM 0 HA GLU A 39 6.134 1.334 3.645 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.739 3.476 4.694 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.758 2.752 5.952 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.908 1.418 6.571 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.752 2.594 5.582 1.00 0.00 H new ATOM 573 N GLU A 40 4.495 -0.040 6.178 1.00 0.00 N ATOM 574 CA GLU A 40 4.443 -1.220 7.033 1.00 0.00 C ATOM 575 C GLU A 40 4.422 -2.497 6.198 1.00 0.00 C ATOM 576 O GLU A 40 5.277 -3.368 6.355 1.00 0.00 O ATOM 577 CB GLU A 40 3.209 -1.168 7.937 1.00 0.00 C ATOM 578 CG GLU A 40 3.272 -0.075 8.990 1.00 0.00 C ATOM 579 CD GLU A 40 4.420 -0.266 9.962 1.00 0.00 C ATOM 580 OE1 GLU A 40 4.412 -1.276 10.697 1.00 0.00 O ATOM 581 OE2 GLU A 40 5.325 0.594 9.988 1.00 0.00 O ATOM 0 H GLU A 40 3.770 0.652 6.369 1.00 0.00 H new ATOM 0 HA GLU A 40 5.339 -1.227 7.653 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.323 -1.016 7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.091 -2.132 8.432 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.374 0.892 8.498 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.333 -0.054 9.543 1.00 0.00 H new ATOM 588 N ALA A 41 3.438 -2.600 5.310 1.00 0.00 N ATOM 589 CA ALA A 41 3.306 -3.768 4.449 1.00 0.00 C ATOM 590 C ALA A 41 4.640 -4.131 3.806 1.00 0.00 C ATOM 591 O ALA A 41 5.217 -5.180 4.097 1.00 0.00 O ATOM 592 CB ALA A 41 2.253 -3.519 3.379 1.00 0.00 C ATOM 0 H ALA A 41 2.721 -1.888 5.169 1.00 0.00 H new ATOM 0 HA ALA A 41 2.990 -4.609 5.066 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.165 -4.400 2.743 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.293 -3.317 3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.546 -2.662 2.773 1.00 0.00 H new ATOM 598 N LEU A 42 5.126 -3.258 2.931 1.00 0.00 N ATOM 599 CA LEU A 42 6.394 -3.486 2.246 1.00 0.00 C ATOM 600 C LEU A 42 7.390 -4.188 3.163 1.00 0.00 C ATOM 601 O LEU A 42 7.917 -5.249 2.829 1.00 0.00 O ATOM 602 CB LEU A 42 6.979 -2.159 1.759 1.00 0.00 C ATOM 603 CG LEU A 42 6.503 -1.678 0.388 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.857 -0.214 0.183 1.00 0.00 C ATOM 605 CD2 LEU A 42 7.105 -2.534 -0.716 1.00 0.00 C ATOM 0 H LEU A 42 4.662 -2.386 2.679 1.00 0.00 H new ATOM 0 HA LEU A 42 6.204 -4.129 1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.743 -1.389 2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.065 -2.252 1.732 1.00 0.00 H new ATOM 0 HG LEU A 42 5.418 -1.777 0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.510 0.110 -0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.377 0.388 0.955 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.938 -0.089 0.245 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.755 -2.177 -1.685 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.192 -2.468 -0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.799 -3.571 -0.580 1.00 0.00 H new ATOM 617 N LYS A 43 7.642 -3.590 4.323 1.00 0.00 N ATOM 618 CA LYS A 43 8.571 -4.159 5.292 1.00 0.00 C ATOM 619 C LYS A 43 8.294 -5.643 5.505 1.00 0.00 C ATOM 620 O LYS A 43 9.219 -6.452 5.581 1.00 0.00 O ATOM 621 CB LYS A 43 8.471 -3.413 6.624 1.00 0.00 C ATOM 622 CG LYS A 43 9.139 -2.049 6.610 1.00 0.00 C ATOM 623 CD LYS A 43 9.617 -1.648 7.996 1.00 0.00 C ATOM 624 CE LYS A 43 11.041 -2.118 8.253 1.00 0.00 C ATOM 625 NZ LYS A 43 11.540 -1.674 9.583 1.00 0.00 N ATOM 0 H LYS A 43 7.215 -2.711 4.615 1.00 0.00 H new ATOM 0 HA LYS A 43 9.581 -4.050 4.897 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.420 -3.290 6.884 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.924 -4.022 7.406 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.985 -2.064 5.923 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.438 -1.303 6.236 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.566 -0.564 8.100 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.952 -2.072 8.748 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.080 -3.206 8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 43 11.697 -1.733 7.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 12.513 -2.014 9.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 11.527 -0.635 9.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.929 -2.062 10.330 1.00 0.00 H new ATOM 639 N SER A 44 7.016 -5.994 5.600 1.00 0.00 N ATOM 640 CA SER A 44 6.617 -7.382 5.808 1.00 0.00 C ATOM 641 C SER A 44 6.640 -8.155 4.493 1.00 0.00 C ATOM 642 O SER A 44 6.833 -9.370 4.479 1.00 0.00 O ATOM 643 CB SER A 44 5.220 -7.446 6.426 1.00 0.00 C ATOM 644 OG SER A 44 4.850 -8.784 6.713 1.00 0.00 O ATOM 0 H SER A 44 6.239 -5.337 5.536 1.00 0.00 H new ATOM 0 HA SER A 44 7.330 -7.841 6.493 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.196 -6.855 7.341 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.496 -7.004 5.742 1.00 0.00 H new ATOM 0 HG SER A 44 3.954 -8.798 7.109 1.00 0.00 H new ATOM 650 N ASN A 45 6.442 -7.441 3.390 1.00 0.00 N ATOM 651 CA ASN A 45 6.439 -8.060 2.069 1.00 0.00 C ATOM 652 C ASN A 45 7.847 -8.100 1.484 1.00 0.00 C ATOM 653 O ASN A 45 8.025 -8.078 0.267 1.00 0.00 O ATOM 654 CB ASN A 45 5.505 -7.297 1.128 1.00 0.00 C ATOM 655 CG ASN A 45 4.043 -7.487 1.485 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.446 -6.470 2.096 1.00 0.00 O flip ATOM 657 ND2 ASN A 45 3.458 -8.536 1.215 1.00 0.00 N flip ATOM 0 H ASN A 45 6.282 -6.434 3.384 1.00 0.00 H new ATOM 0 HA ASN A 45 6.080 -9.084 2.175 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.749 -6.235 1.160 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.673 -7.631 0.104 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.956 -9.291 0.745 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.475 -8.650 1.462 1.00 0.00 H new ATOM 664 N ASN A 46 8.845 -8.157 2.360 1.00 0.00 N ATOM 665 CA ASN A 46 10.238 -8.200 1.930 1.00 0.00 C ATOM 666 C ASN A 46 10.504 -7.163 0.843 1.00 0.00 C ATOM 667 O ASN A 46 11.199 -7.438 -0.134 1.00 0.00 O ATOM 668 CB ASN A 46 10.593 -9.597 1.416 1.00 0.00 C ATOM 669 CG ASN A 46 10.483 -10.655 2.496 1.00 0.00 C ATOM 670 OD1 ASN A 46 9.455 -11.319 2.629 1.00 0.00 O ATOM 671 ND2 ASN A 46 11.547 -10.819 3.274 1.00 0.00 N ATOM 0 H ASN A 46 8.715 -8.174 3.372 1.00 0.00 H new ATOM 0 HA ASN A 46 10.865 -7.967 2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.932 -9.856 0.589 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.609 -9.589 1.021 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.533 -11.517 4.017 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.378 -10.246 3.128 1.00 0.00 H new ATOM 678 N MET A 47 9.947 -5.970 1.022 1.00 0.00 N ATOM 679 CA MET A 47 10.125 -4.891 0.058 1.00 0.00 C ATOM 680 C MET A 47 9.537 -5.270 -1.297 1.00 0.00 C ATOM 681 O MET A 47 10.100 -4.944 -2.342 1.00 0.00 O ATOM 682 CB MET A 47 11.610 -4.554 -0.094 1.00 0.00 C ATOM 683 CG MET A 47 12.302 -4.250 1.225 1.00 0.00 C ATOM 684 SD MET A 47 12.133 -2.523 1.716 1.00 0.00 S ATOM 685 CE MET A 47 10.971 -2.669 3.072 1.00 0.00 C ATOM 0 H MET A 47 9.368 -5.726 1.826 1.00 0.00 H new ATOM 0 HA MET A 47 9.597 -4.014 0.431 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.116 -5.390 -0.576 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.713 -3.694 -0.756 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.886 -4.888 2.005 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.360 -4.498 1.141 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.056 -1.796 3.719 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.957 -2.731 2.677 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.193 -3.569 3.646 1.00 0.00 H new ATOM 695 N ASN A 48 8.402 -5.962 -1.272 1.00 0.00 N ATOM 696 CA ASN A 48 7.739 -6.386 -2.500 1.00 0.00 C ATOM 697 C ASN A 48 6.502 -5.536 -2.772 1.00 0.00 C ATOM 698 O ASN A 48 5.777 -5.161 -1.849 1.00 0.00 O ATOM 699 CB ASN A 48 7.346 -7.862 -2.408 1.00 0.00 C ATOM 700 CG ASN A 48 8.553 -8.777 -2.317 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.677 -8.371 -2.611 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.323 -10.019 -1.908 1.00 0.00 N ATOM 0 H ASN A 48 7.923 -6.241 -0.416 1.00 0.00 H new ATOM 0 HA ASN A 48 8.438 -6.253 -3.325 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.712 -8.013 -1.534 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.753 -8.133 -3.282 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.095 -10.680 -1.827 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.374 -10.312 -1.675 1.00 0.00 H new ATOM 709 N LEU A 49 6.266 -5.235 -4.044 1.00 0.00 N ATOM 710 CA LEU A 49 5.116 -4.429 -4.439 1.00 0.00 C ATOM 711 C LEU A 49 3.886 -5.305 -4.657 1.00 0.00 C ATOM 712 O LEU A 49 2.883 -5.169 -3.956 1.00 0.00 O ATOM 713 CB LEU A 49 5.431 -3.646 -5.714 1.00 0.00 C ATOM 714 CG LEU A 49 4.690 -2.319 -5.888 1.00 0.00 C ATOM 715 CD1 LEU A 49 5.087 -1.339 -4.795 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.967 -1.729 -7.263 1.00 0.00 C ATOM 0 H LEU A 49 6.856 -5.537 -4.820 1.00 0.00 H new ATOM 0 HA LEU A 49 4.901 -3.727 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.502 -3.447 -5.739 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.205 -4.280 -6.571 1.00 0.00 H new ATOM 0 HG LEU A 49 3.620 -2.509 -5.806 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.550 -0.401 -4.935 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.836 -1.759 -3.821 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.160 -1.154 -4.845 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.432 -0.785 -7.369 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.037 -1.554 -7.375 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.631 -2.425 -8.032 1.00 0.00 H new ATOM 728 N ASP A 50 3.972 -6.204 -5.631 1.00 0.00 N ATOM 729 CA ASP A 50 2.867 -7.105 -5.939 1.00 0.00 C ATOM 730 C ASP A 50 2.290 -7.713 -4.665 1.00 0.00 C ATOM 731 O ASP A 50 1.073 -7.810 -4.509 1.00 0.00 O ATOM 732 CB ASP A 50 3.335 -8.215 -6.882 1.00 0.00 C ATOM 733 CG ASP A 50 2.178 -8.926 -7.557 1.00 0.00 C ATOM 734 OD1 ASP A 50 1.134 -9.117 -6.899 1.00 0.00 O ATOM 735 OD2 ASP A 50 2.317 -9.292 -8.744 1.00 0.00 O ATOM 0 H ASP A 50 4.795 -6.328 -6.221 1.00 0.00 H new ATOM 0 HA ASP A 50 2.085 -6.527 -6.430 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.990 -7.790 -7.642 1.00 0.00 H new ATOM 0 HB3 ASP A 50 3.926 -8.939 -6.321 1.00 0.00 H new ATOM 740 N GLN A 51 3.172 -8.121 -3.758 1.00 0.00 N ATOM 741 CA GLN A 51 2.748 -8.721 -2.498 1.00 0.00 C ATOM 742 C GLN A 51 2.014 -7.705 -1.630 1.00 0.00 C ATOM 743 O GLN A 51 0.968 -8.005 -1.056 1.00 0.00 O ATOM 744 CB GLN A 51 3.957 -9.277 -1.742 1.00 0.00 C ATOM 745 CG GLN A 51 4.563 -10.513 -2.388 1.00 0.00 C ATOM 746 CD GLN A 51 3.758 -11.768 -2.114 1.00 0.00 C ATOM 747 OE1 GLN A 51 3.347 -12.020 -0.981 1.00 0.00 O ATOM 748 NE2 GLN A 51 3.530 -12.564 -3.152 1.00 0.00 N ATOM 0 H GLN A 51 4.183 -8.047 -3.872 1.00 0.00 H new ATOM 0 HA GLN A 51 2.063 -9.538 -2.726 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.720 -8.502 -1.674 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.657 -9.520 -0.723 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.633 -10.358 -3.465 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.579 -10.650 -2.019 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.890 -12.316 -4.074 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.995 -13.424 -3.028 1.00 0.00 H new ATOM 757 N ALA A 52 2.571 -6.501 -1.539 1.00 0.00 N ATOM 758 CA ALA A 52 1.968 -5.440 -0.742 1.00 0.00 C ATOM 759 C ALA A 52 0.589 -5.068 -1.276 1.00 0.00 C ATOM 760 O ALA A 52 -0.411 -5.171 -0.565 1.00 0.00 O ATOM 761 CB ALA A 52 2.874 -4.218 -0.719 1.00 0.00 C ATOM 0 H ALA A 52 3.438 -6.237 -2.007 1.00 0.00 H new ATOM 0 HA ALA A 52 1.847 -5.809 0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.411 -3.433 -0.120 1.00 0.00 H new ATOM 0 HB2 ALA A 52 3.836 -4.487 -0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.024 -3.857 -1.737 1.00 0.00 H new ATOM 767 N MET A 53 0.543 -4.635 -2.532 1.00 0.00 N ATOM 768 CA MET A 53 -0.715 -4.248 -3.160 1.00 0.00 C ATOM 769 C MET A 53 -1.821 -5.243 -2.821 1.00 0.00 C ATOM 770 O MET A 53 -2.942 -4.852 -2.497 1.00 0.00 O ATOM 771 CB MET A 53 -0.544 -4.156 -4.678 1.00 0.00 C ATOM 772 CG MET A 53 0.151 -2.884 -5.135 1.00 0.00 C ATOM 773 SD MET A 53 0.817 -3.018 -6.805 1.00 0.00 S ATOM 774 CE MET A 53 -0.692 -3.066 -7.769 1.00 0.00 C ATOM 0 H MET A 53 1.361 -4.543 -3.134 1.00 0.00 H new ATOM 0 HA MET A 53 -1.000 -3.270 -2.773 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.028 -5.017 -5.024 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.525 -4.214 -5.150 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.555 -2.054 -5.095 1.00 0.00 H new ATOM 0 HG3 MET A 53 0.960 -2.648 -4.443 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.521 -2.594 -8.737 1.00 0.00 H new ATOM 0 HE2 MET A 53 -0.995 -4.102 -7.919 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.480 -2.531 -7.239 1.00 0.00 H new ATOM 784 N SER A 54 -1.497 -6.530 -2.898 1.00 0.00 N ATOM 785 CA SER A 54 -2.465 -7.580 -2.603 1.00 0.00 C ATOM 786 C SER A 54 -2.851 -7.564 -1.127 1.00 0.00 C ATOM 787 O SER A 54 -4.027 -7.666 -0.781 1.00 0.00 O ATOM 788 CB SER A 54 -1.894 -8.949 -2.978 1.00 0.00 C ATOM 789 OG SER A 54 -2.924 -9.914 -3.106 1.00 0.00 O ATOM 0 H SER A 54 -0.572 -6.870 -3.162 1.00 0.00 H new ATOM 0 HA SER A 54 -3.360 -7.393 -3.197 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.344 -8.873 -3.916 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.183 -9.271 -2.217 1.00 0.00 H new ATOM 0 HG SER A 54 -2.533 -10.780 -3.348 1.00 0.00 H new ATOM 795 N ALA A 55 -1.850 -7.436 -0.262 1.00 0.00 N ATOM 796 CA ALA A 55 -2.084 -7.404 1.176 1.00 0.00 C ATOM 797 C ALA A 55 -2.984 -6.235 1.561 1.00 0.00 C ATOM 798 O ALA A 55 -3.791 -6.337 2.486 1.00 0.00 O ATOM 799 CB ALA A 55 -0.761 -7.323 1.924 1.00 0.00 C ATOM 0 H ALA A 55 -0.870 -7.353 -0.532 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.592 -8.327 1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.951 -7.300 2.997 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -0.152 -8.194 1.682 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.231 -6.417 1.629 1.00 0.00 H new ATOM 805 N LEU A 56 -2.841 -5.124 0.847 1.00 0.00 N ATOM 806 CA LEU A 56 -3.641 -3.934 1.114 1.00 0.00 C ATOM 807 C LEU A 56 -5.021 -4.051 0.474 1.00 0.00 C ATOM 808 O LEU A 56 -6.026 -3.651 1.063 1.00 0.00 O ATOM 809 CB LEU A 56 -2.927 -2.687 0.590 1.00 0.00 C ATOM 810 CG LEU A 56 -1.442 -2.568 0.936 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.725 -1.694 -0.080 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.266 -2.010 2.341 1.00 0.00 C ATOM 0 H LEU A 56 -2.178 -5.022 0.078 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.767 -3.846 2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.030 -2.663 -0.495 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.442 -1.808 0.978 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.000 -3.564 0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.330 -1.621 0.183 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.822 -2.135 -1.072 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.168 -0.698 -0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.203 -1.932 2.571 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.724 -1.023 2.400 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.745 -2.675 3.059 1.00 0.00 H new ATOM 824 N LEU A 57 -5.062 -4.602 -0.734 1.00 0.00 N ATOM 825 CA LEU A 57 -6.319 -4.774 -1.454 1.00 0.00 C ATOM 826 C LEU A 57 -7.193 -5.827 -0.779 1.00 0.00 C ATOM 827 O LEU A 57 -8.418 -5.707 -0.756 1.00 0.00 O ATOM 828 CB LEU A 57 -6.048 -5.174 -2.905 1.00 0.00 C ATOM 829 CG LEU A 57 -5.872 -4.024 -3.897 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.991 -4.451 -5.060 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.225 -3.541 -4.399 1.00 0.00 C ATOM 0 H LEU A 57 -4.240 -4.937 -1.236 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.851 -3.823 -1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.148 -5.789 -2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.872 -5.800 -3.248 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.382 -3.198 -3.382 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.878 -3.619 -5.755 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.011 -4.747 -4.685 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.452 -5.294 -5.575 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.080 -2.722 -5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.742 -4.361 -4.897 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.823 -3.193 -3.556 1.00 0.00 H new ATOM 843 N GLU A 58 -6.555 -6.856 -0.231 1.00 0.00 N ATOM 844 CA GLU A 58 -7.275 -7.928 0.446 1.00 0.00 C ATOM 845 C GLU A 58 -8.420 -7.369 1.286 1.00 0.00 C ATOM 846 O GLU A 58 -9.583 -7.717 1.083 1.00 0.00 O ATOM 847 CB GLU A 58 -6.323 -8.733 1.332 1.00 0.00 C ATOM 848 CG GLU A 58 -5.657 -9.894 0.613 1.00 0.00 C ATOM 849 CD GLU A 58 -5.338 -11.050 1.542 1.00 0.00 C ATOM 850 OE1 GLU A 58 -6.284 -11.733 1.986 1.00 0.00 O ATOM 851 OE2 GLU A 58 -4.142 -11.270 1.824 1.00 0.00 O ATOM 0 H GLU A 58 -5.541 -6.970 -0.243 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.694 -8.586 -0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.552 -8.068 1.721 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.876 -9.117 2.190 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.310 -10.245 -0.186 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.737 -9.546 0.143 1.00 0.00 H new