USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=10 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 31 MET CE :methyl -152:sc= -1.76 (180deg=-1.77) USER MOD Set 1.2: A 53 MET CE :methyl 144:sc= -0.315 (180deg=-0.441) USER MOD Set 2.1: A 21 MET CE :methyl -177:sc= -2.51 (180deg=-2.24) USER MOD Set 2.2: A 47 MET CE :methyl 144:sc= -1.32 (180deg=-3.24!) USER MOD Single : A 22 SER OG : rot -70:sc= 0.861 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.343 X(o=-0.34,f=-0.34) USER MOD Single : A 29 THR OG1 : rot -18:sc= 0.142 USER MOD Single : A 43 LYS NZ :NH3+ 164:sc=-0.00863 (180deg=-0.138) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -4.59! C(o=-4.6!,f=-4.3!) USER MOD Single : A 46 ASN : amide:sc=-0.000109 X(o=-0.00011,f=0) USER MOD Single : A 48 ASN :FLIP amide:sc= -0.295 F(o=-1.5,f=-0.3) USER MOD Single : A 51 GLN : amide:sc= -0.316 K(o=-0.32,f=-2.2) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.536 3.942 3.559 1.00 0.00 N ATOM 211 CA ALA A 18 15.490 4.771 4.146 1.00 0.00 C ATOM 212 C ALA A 18 14.780 5.597 3.078 1.00 0.00 C ATOM 213 O ALA A 18 13.562 5.513 2.924 1.00 0.00 O ATOM 214 CB ALA A 18 16.075 5.679 5.216 1.00 0.00 C ATOM 0 HA ALA A 18 14.754 4.112 4.607 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.283 6.292 5.646 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.530 5.072 5.999 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.833 6.324 4.771 1.00 0.00 H new ATOM 220 N TRP A 19 15.550 6.394 2.345 1.00 0.00 N ATOM 221 CA TRP A 19 14.993 7.236 1.293 1.00 0.00 C ATOM 222 C TRP A 19 14.418 6.388 0.164 1.00 0.00 C ATOM 223 O TRP A 19 13.398 6.738 -0.430 1.00 0.00 O ATOM 224 CB TRP A 19 16.067 8.177 0.743 1.00 0.00 C ATOM 225 CG TRP A 19 16.952 7.535 -0.281 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.251 7.147 -0.113 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.604 7.207 -1.630 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.732 6.598 -1.278 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.741 6.623 -2.223 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.443 7.349 -2.395 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.748 6.183 -3.544 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.452 6.912 -3.706 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.597 6.334 -4.270 1.00 0.00 C ATOM 0 H TRP A 19 16.560 6.475 2.460 1.00 0.00 H new ATOM 0 HA TRP A 19 14.186 7.828 1.725 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.584 9.048 0.300 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.681 8.538 1.568 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.817 7.256 0.801 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.674 6.232 -1.416 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.555 7.792 -1.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.630 5.738 -3.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.561 7.018 -4.307 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.571 6.001 -5.297 1.00 0.00 H new ATOM 244 N ILE A 20 15.077 5.271 -0.127 1.00 0.00 N ATOM 245 CA ILE A 20 14.629 4.373 -1.183 1.00 0.00 C ATOM 246 C ILE A 20 13.241 3.817 -0.881 1.00 0.00 C ATOM 247 O ILE A 20 12.377 3.769 -1.756 1.00 0.00 O ATOM 248 CB ILE A 20 15.608 3.200 -1.378 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.936 3.705 -1.945 1.00 0.00 C ATOM 250 CG2 ILE A 20 15.000 2.149 -2.294 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.976 2.618 -2.108 1.00 0.00 C ATOM 0 H ILE A 20 15.923 4.967 0.354 1.00 0.00 H new ATOM 0 HA ILE A 20 14.591 4.960 -2.100 1.00 0.00 H new ATOM 0 HB ILE A 20 15.800 2.741 -0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.754 4.171 -2.913 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.331 4.479 -1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.704 1.327 -2.422 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.077 1.772 -1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.782 2.594 -3.265 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.891 3.048 -2.514 1.00 0.00 H new ATOM 0 HD12 ILE A 20 18.186 2.167 -1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.600 1.854 -2.789 1.00 0.00 H new ATOM 263 N MET A 21 13.035 3.401 0.364 1.00 0.00 N ATOM 264 CA MET A 21 11.751 2.851 0.783 1.00 0.00 C ATOM 265 C MET A 21 10.597 3.646 0.179 1.00 0.00 C ATOM 266 O MET A 21 9.575 3.078 -0.207 1.00 0.00 O ATOM 267 CB MET A 21 11.644 2.854 2.309 1.00 0.00 C ATOM 268 CG MET A 21 10.406 2.144 2.833 1.00 0.00 C ATOM 269 SD MET A 21 10.683 0.386 3.119 1.00 0.00 S ATOM 270 CE MET A 21 9.001 -0.231 3.086 1.00 0.00 C ATOM 0 H MET A 21 13.740 3.434 1.100 1.00 0.00 H new ATOM 0 HA MET A 21 11.689 1.824 0.424 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.530 2.378 2.728 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.639 3.885 2.663 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.089 2.614 3.764 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.591 2.268 2.120 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.001 -1.299 3.302 1.00 0.00 H new ATOM 0 HE2 MET A 21 8.407 0.291 3.837 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.570 -0.060 2.099 1.00 0.00 H new ATOM 280 N SER A 22 10.767 4.961 0.101 1.00 0.00 N ATOM 281 CA SER A 22 9.738 5.834 -0.452 1.00 0.00 C ATOM 282 C SER A 22 9.409 5.443 -1.890 1.00 0.00 C ATOM 283 O SER A 22 8.244 5.266 -2.246 1.00 0.00 O ATOM 284 CB SER A 22 10.194 7.293 -0.400 1.00 0.00 C ATOM 285 OG SER A 22 11.098 7.582 -1.452 1.00 0.00 O ATOM 0 H SER A 22 11.608 5.446 0.414 1.00 0.00 H new ATOM 0 HA SER A 22 8.838 5.721 0.152 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.328 7.951 -0.470 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.671 7.494 0.559 1.00 0.00 H new ATOM 0 HG SER A 22 11.951 7.131 -1.283 1.00 0.00 H new ATOM 291 N ARG A 23 10.445 5.309 -2.712 1.00 0.00 N ATOM 292 CA ARG A 23 10.268 4.941 -4.111 1.00 0.00 C ATOM 293 C ARG A 23 9.146 3.918 -4.266 1.00 0.00 C ATOM 294 O ARG A 23 8.183 4.144 -5.000 1.00 0.00 O ATOM 295 CB ARG A 23 11.571 4.375 -4.680 1.00 0.00 C ATOM 296 CG ARG A 23 12.668 5.415 -4.839 1.00 0.00 C ATOM 297 CD ARG A 23 13.746 4.944 -5.804 1.00 0.00 C ATOM 298 NE ARG A 23 13.357 5.142 -7.197 1.00 0.00 N ATOM 299 CZ ARG A 23 14.128 4.817 -8.229 1.00 0.00 C ATOM 300 NH1 ARG A 23 15.323 4.281 -8.024 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.704 5.027 -9.468 1.00 0.00 N ATOM 0 H ARG A 23 11.416 5.450 -2.433 1.00 0.00 H new ATOM 0 HA ARG A 23 9.997 5.839 -4.666 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.928 3.580 -4.026 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.368 3.922 -5.650 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.237 6.348 -5.201 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.115 5.626 -3.867 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.672 5.485 -5.606 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.951 3.887 -5.631 1.00 0.00 H new ATOM 0 HE ARG A 23 12.443 5.552 -7.389 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.652 4.117 -7.073 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.913 4.032 -8.818 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.785 5.439 -9.630 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.297 4.777 -10.259 1.00 0.00 H new ATOM 315 N LEU A 24 9.278 2.793 -3.571 1.00 0.00 N ATOM 316 CA LEU A 24 8.276 1.735 -3.632 1.00 0.00 C ATOM 317 C LEU A 24 6.905 2.259 -3.217 1.00 0.00 C ATOM 318 O LEU A 24 5.878 1.807 -3.723 1.00 0.00 O ATOM 319 CB LEU A 24 8.683 0.568 -2.730 1.00 0.00 C ATOM 320 CG LEU A 24 10.090 0.011 -2.948 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.416 -1.042 -1.900 1.00 0.00 C ATOM 322 CD2 LEU A 24 10.223 -0.570 -4.348 1.00 0.00 C ATOM 0 H LEU A 24 10.069 2.590 -2.959 1.00 0.00 H new ATOM 0 HA LEU A 24 8.214 1.386 -4.663 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.598 0.890 -1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.967 -0.242 -2.872 1.00 0.00 H new ATOM 0 HG LEU A 24 10.803 0.829 -2.846 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.421 -1.427 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.363 -0.596 -0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.698 -1.859 -1.970 1.00 0.00 H new ATOM 0 HD21 LEU A 24 11.231 -0.962 -4.485 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.500 -1.375 -4.478 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.034 0.210 -5.085 1.00 0.00 H new ATOM 334 N ILE A 25 6.897 3.215 -2.294 1.00 0.00 N ATOM 335 CA ILE A 25 5.653 3.803 -1.814 1.00 0.00 C ATOM 336 C ILE A 25 4.986 4.641 -2.900 1.00 0.00 C ATOM 337 O ILE A 25 3.798 4.480 -3.182 1.00 0.00 O ATOM 338 CB ILE A 25 5.888 4.684 -0.573 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.670 3.909 0.489 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.561 5.172 -0.011 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.799 3.033 1.361 1.00 0.00 C ATOM 0 H ILE A 25 7.738 3.599 -1.864 1.00 0.00 H new ATOM 0 HA ILE A 25 4.997 2.976 -1.543 1.00 0.00 H new ATOM 0 HB ILE A 25 6.477 5.553 -0.868 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.418 3.288 -0.003 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.208 4.616 1.121 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.744 5.793 0.866 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.038 5.757 -0.768 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.949 4.316 0.272 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.420 2.514 2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.067 3.651 1.882 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.281 2.302 0.740 1.00 0.00 H new ATOM 353 N LYS A 26 5.758 5.535 -3.508 1.00 0.00 N ATOM 354 CA LYS A 26 5.245 6.397 -4.565 1.00 0.00 C ATOM 355 C LYS A 26 4.274 5.637 -5.464 1.00 0.00 C ATOM 356 O LYS A 26 3.126 6.043 -5.636 1.00 0.00 O ATOM 357 CB LYS A 26 6.398 6.957 -5.401 1.00 0.00 C ATOM 358 CG LYS A 26 6.059 8.253 -6.115 1.00 0.00 C ATOM 359 CD LYS A 26 7.293 8.890 -6.732 1.00 0.00 C ATOM 360 CE LYS A 26 7.983 9.829 -5.754 1.00 0.00 C ATOM 361 NZ LYS A 26 8.722 10.915 -6.455 1.00 0.00 N ATOM 0 H LYS A 26 6.743 5.681 -3.286 1.00 0.00 H new ATOM 0 HA LYS A 26 4.709 7.223 -4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.258 7.124 -4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.695 6.212 -6.139 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.321 8.058 -6.893 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.603 8.949 -5.411 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.989 8.111 -7.043 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.010 9.441 -7.629 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.241 10.267 -5.086 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.675 9.261 -5.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.178 11.533 -5.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.447 10.498 -7.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.058 11.473 -7.028 1.00 0.00 H new ATOM 375 N GLN A 27 4.744 4.531 -6.033 1.00 0.00 N ATOM 376 CA GLN A 27 3.917 3.715 -6.913 1.00 0.00 C ATOM 377 C GLN A 27 2.529 3.506 -6.316 1.00 0.00 C ATOM 378 O GLN A 27 1.522 3.565 -7.023 1.00 0.00 O ATOM 379 CB GLN A 27 4.585 2.362 -7.167 1.00 0.00 C ATOM 380 CG GLN A 27 5.719 2.424 -8.177 1.00 0.00 C ATOM 381 CD GLN A 27 5.341 3.185 -9.433 1.00 0.00 C ATOM 382 OE1 GLN A 27 5.803 4.304 -9.657 1.00 0.00 O ATOM 383 NE2 GLN A 27 4.497 2.581 -10.260 1.00 0.00 N ATOM 0 H GLN A 27 5.693 4.180 -5.900 1.00 0.00 H new ATOM 0 HA GLN A 27 3.810 4.242 -7.861 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.970 1.974 -6.224 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.834 1.656 -7.520 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.585 2.899 -7.716 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.016 1.411 -8.446 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.139 1.653 -10.035 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.207 3.045 -11.121 1.00 0.00 H new ATOM 392 N LEU A 28 2.483 3.260 -5.012 1.00 0.00 N ATOM 393 CA LEU A 28 1.218 3.041 -4.319 1.00 0.00 C ATOM 394 C LEU A 28 0.484 4.359 -4.097 1.00 0.00 C ATOM 395 O LEU A 28 -0.671 4.515 -4.495 1.00 0.00 O ATOM 396 CB LEU A 28 1.462 2.347 -2.978 1.00 0.00 C ATOM 397 CG LEU A 28 1.441 0.818 -2.999 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.562 0.282 -3.876 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.554 0.264 -1.587 1.00 0.00 C ATOM 0 H LEU A 28 3.307 3.207 -4.413 1.00 0.00 H new ATOM 0 HA LEU A 28 0.595 2.401 -4.944 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.429 2.672 -2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.707 2.691 -2.271 1.00 0.00 H new ATOM 0 HG LEU A 28 0.490 0.492 -3.420 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.532 -0.808 -3.879 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.436 0.652 -4.894 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.522 0.617 -3.484 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.537 -0.825 -1.621 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.489 0.599 -1.139 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.716 0.621 -0.988 1.00 0.00 H new ATOM 411 N THR A 29 1.163 5.309 -3.459 1.00 0.00 N ATOM 412 CA THR A 29 0.576 6.614 -3.185 1.00 0.00 C ATOM 413 C THR A 29 -0.158 7.155 -4.406 1.00 0.00 C ATOM 414 O THR A 29 -1.143 7.882 -4.279 1.00 0.00 O ATOM 415 CB THR A 29 1.648 7.632 -2.752 1.00 0.00 C ATOM 416 OG1 THR A 29 2.578 7.848 -3.820 1.00 0.00 O ATOM 417 CG2 THR A 29 2.391 7.144 -1.517 1.00 0.00 C ATOM 0 H THR A 29 2.120 5.198 -3.123 1.00 0.00 H new ATOM 0 HA THR A 29 -0.134 6.476 -2.370 1.00 0.00 H new ATOM 0 HB THR A 29 1.149 8.570 -2.509 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.512 7.113 -4.465 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.143 7.879 -1.230 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.685 7.008 -0.698 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.878 6.194 -1.737 1.00 0.00 H new ATOM 425 N ASP A 30 0.327 6.795 -5.590 1.00 0.00 N ATOM 426 CA ASP A 30 -0.285 7.243 -6.835 1.00 0.00 C ATOM 427 C ASP A 30 -1.537 6.429 -7.149 1.00 0.00 C ATOM 428 O ASP A 30 -2.486 6.937 -7.746 1.00 0.00 O ATOM 429 CB ASP A 30 0.713 7.131 -7.988 1.00 0.00 C ATOM 430 CG ASP A 30 0.231 7.832 -9.242 1.00 0.00 C ATOM 431 OD1 ASP A 30 0.108 9.075 -9.218 1.00 0.00 O ATOM 432 OD2 ASP A 30 -0.024 7.139 -10.249 1.00 0.00 O ATOM 0 H ASP A 30 1.142 6.194 -5.713 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.573 8.287 -6.714 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.668 7.558 -7.681 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.891 6.079 -8.209 1.00 0.00 H new ATOM 437 N MET A 31 -1.531 5.164 -6.744 1.00 0.00 N ATOM 438 CA MET A 31 -2.666 4.280 -6.982 1.00 0.00 C ATOM 439 C MET A 31 -3.886 4.736 -6.189 1.00 0.00 C ATOM 440 O MET A 31 -4.870 5.204 -6.760 1.00 0.00 O ATOM 441 CB MET A 31 -2.307 2.841 -6.606 1.00 0.00 C ATOM 442 CG MET A 31 -1.254 2.221 -7.510 1.00 0.00 C ATOM 443 SD MET A 31 -0.499 0.750 -6.790 1.00 0.00 S ATOM 444 CE MET A 31 -1.909 -0.352 -6.715 1.00 0.00 C ATOM 0 H MET A 31 -0.753 4.728 -6.249 1.00 0.00 H new ATOM 0 HA MET A 31 -2.909 4.320 -8.044 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.948 2.822 -5.577 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.209 2.230 -6.640 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.709 1.960 -8.466 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.478 2.958 -7.717 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.775 -1.059 -5.896 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.816 0.229 -6.548 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.995 -0.897 -7.655 1.00 0.00 H new ATOM 454 N GLY A 32 -3.814 4.596 -4.868 1.00 0.00 N ATOM 455 CA GLY A 32 -4.920 4.998 -4.018 1.00 0.00 C ATOM 456 C GLY A 32 -4.774 4.490 -2.598 1.00 0.00 C ATOM 457 O GLY A 32 -5.753 4.085 -1.972 1.00 0.00 O ATOM 0 H GLY A 32 -3.010 4.212 -4.372 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.988 6.086 -4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.853 4.625 -4.440 1.00 0.00 H new ATOM 461 N PHE A 33 -3.547 4.511 -2.087 1.00 0.00 N ATOM 462 CA PHE A 33 -3.275 4.046 -0.732 1.00 0.00 C ATOM 463 C PHE A 33 -2.275 4.963 -0.033 1.00 0.00 C ATOM 464 O PHE A 33 -1.349 5.495 -0.646 1.00 0.00 O ATOM 465 CB PHE A 33 -2.739 2.614 -0.759 1.00 0.00 C ATOM 466 CG PHE A 33 -3.495 1.708 -1.688 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.861 1.528 -1.542 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.840 1.037 -2.708 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.559 0.694 -2.395 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.533 0.202 -3.565 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.895 0.032 -3.409 1.00 0.00 C ATOM 0 H PHE A 33 -2.726 4.845 -2.591 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.211 4.065 -0.173 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.690 2.633 -1.056 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -2.777 2.201 0.249 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.386 2.045 -0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.776 1.168 -2.835 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.623 0.560 -2.269 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.010 -0.316 -4.355 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.439 -0.617 -4.079 1.00 0.00 H new ATOM 481 N PRO A 34 -2.465 5.152 1.281 1.00 0.00 N ATOM 482 CA PRO A 34 -1.590 6.004 2.092 1.00 0.00 C ATOM 483 C PRO A 34 -0.203 5.398 2.280 1.00 0.00 C ATOM 484 O PRO A 34 -0.003 4.203 2.063 1.00 0.00 O ATOM 485 CB PRO A 34 -2.322 6.088 3.434 1.00 0.00 C ATOM 486 CG PRO A 34 -3.147 4.849 3.494 1.00 0.00 C ATOM 487 CD PRO A 34 -3.547 4.549 2.076 1.00 0.00 C ATOM 0 HA PRO A 34 -1.416 6.973 1.624 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.619 6.136 4.266 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.944 6.981 3.490 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.580 4.023 3.923 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.024 4.994 4.125 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.626 3.476 1.899 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.516 4.984 1.831 1.00 0.00 H new ATOM 495 N ARG A 35 0.751 6.230 2.685 1.00 0.00 N ATOM 496 CA ARG A 35 2.120 5.776 2.901 1.00 0.00 C ATOM 497 C ARG A 35 2.218 4.930 4.166 1.00 0.00 C ATOM 498 O ARG A 35 3.048 4.025 4.256 1.00 0.00 O ATOM 499 CB ARG A 35 3.067 6.974 3.001 1.00 0.00 C ATOM 500 CG ARG A 35 2.699 7.951 4.105 1.00 0.00 C ATOM 501 CD ARG A 35 3.427 9.276 3.942 1.00 0.00 C ATOM 502 NE ARG A 35 3.592 9.971 5.216 1.00 0.00 N ATOM 503 CZ ARG A 35 4.380 11.027 5.381 1.00 0.00 C ATOM 504 NH1 ARG A 35 5.073 11.507 4.358 1.00 0.00 N ATOM 505 NH2 ARG A 35 4.477 11.605 6.572 1.00 0.00 N ATOM 0 H ARG A 35 0.601 7.222 2.870 1.00 0.00 H new ATOM 0 HA ARG A 35 2.411 5.161 2.050 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.081 6.612 3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.073 7.502 2.047 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.623 8.123 4.097 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.945 7.516 5.074 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.406 9.099 3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.872 9.912 3.252 1.00 0.00 H new ATOM 0 HE ARG A 35 3.073 9.626 6.024 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.002 11.065 3.441 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.678 12.318 4.487 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.946 11.238 7.362 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.083 12.416 6.697 1.00 0.00 H new ATOM 519 N GLU A 36 1.366 5.230 5.142 1.00 0.00 N ATOM 520 CA GLU A 36 1.359 4.497 6.402 1.00 0.00 C ATOM 521 C GLU A 36 1.533 3.000 6.162 1.00 0.00 C ATOM 522 O GLU A 36 2.530 2.395 6.554 1.00 0.00 O ATOM 523 CB GLU A 36 0.055 4.755 7.160 1.00 0.00 C ATOM 524 CG GLU A 36 0.165 5.856 8.202 1.00 0.00 C ATOM 525 CD GLU A 36 1.213 5.559 9.257 1.00 0.00 C ATOM 526 OE1 GLU A 36 1.066 4.546 9.972 1.00 0.00 O ATOM 527 OE2 GLU A 36 2.182 6.340 9.366 1.00 0.00 O ATOM 0 H GLU A 36 0.672 5.975 5.084 1.00 0.00 H new ATOM 0 HA GLU A 36 2.197 4.851 7.003 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.725 5.019 6.446 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.260 3.833 7.649 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.409 6.796 7.707 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.803 5.992 8.685 1.00 0.00 H new ATOM 534 N PRO A 37 0.538 2.388 5.502 1.00 0.00 N ATOM 535 CA PRO A 37 0.557 0.955 5.194 1.00 0.00 C ATOM 536 C PRO A 37 1.604 0.602 4.143 1.00 0.00 C ATOM 537 O PRO A 37 2.413 -0.305 4.340 1.00 0.00 O ATOM 538 CB PRO A 37 -0.852 0.689 4.656 1.00 0.00 C ATOM 539 CG PRO A 37 -1.308 2.004 4.123 1.00 0.00 C ATOM 540 CD PRO A 37 -0.681 3.048 5.005 1.00 0.00 C ATOM 0 HA PRO A 37 0.816 0.354 6.066 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.841 -0.072 3.876 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.515 0.329 5.443 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.999 2.133 3.086 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.395 2.078 4.143 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.448 3.956 4.449 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.344 3.335 5.821 1.00 0.00 H new ATOM 548 N ALA A 38 1.582 1.323 3.027 1.00 0.00 N ATOM 549 CA ALA A 38 2.532 1.087 1.946 1.00 0.00 C ATOM 550 C ALA A 38 3.924 0.790 2.494 1.00 0.00 C ATOM 551 O ALA A 38 4.693 0.045 1.887 1.00 0.00 O ATOM 552 CB ALA A 38 2.575 2.285 1.010 1.00 0.00 C ATOM 0 H ALA A 38 0.917 2.075 2.847 1.00 0.00 H new ATOM 0 HA ALA A 38 2.197 0.214 1.385 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.288 2.095 0.208 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.585 2.450 0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.882 3.171 1.566 1.00 0.00 H new ATOM 558 N GLU A 39 4.241 1.378 3.643 1.00 0.00 N ATOM 559 CA GLU A 39 5.542 1.177 4.270 1.00 0.00 C ATOM 560 C GLU A 39 5.558 -0.110 5.089 1.00 0.00 C ATOM 561 O GLU A 39 6.348 -1.015 4.826 1.00 0.00 O ATOM 562 CB GLU A 39 5.892 2.368 5.164 1.00 0.00 C ATOM 563 CG GLU A 39 7.230 2.228 5.869 1.00 0.00 C ATOM 564 CD GLU A 39 7.820 3.566 6.273 1.00 0.00 C ATOM 565 OE1 GLU A 39 8.436 4.227 5.411 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.665 3.951 7.451 1.00 0.00 O ATOM 0 H GLU A 39 3.615 1.997 4.158 1.00 0.00 H new ATOM 0 HA GLU A 39 6.288 1.094 3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.903 3.275 4.559 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.109 2.493 5.911 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.106 1.607 6.756 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.930 1.710 5.213 1.00 0.00 H new ATOM 573 N GLU A 40 4.679 -0.182 6.084 1.00 0.00 N ATOM 574 CA GLU A 40 4.593 -1.357 6.943 1.00 0.00 C ATOM 575 C GLU A 40 4.503 -2.634 6.111 1.00 0.00 C ATOM 576 O GLU A 40 5.251 -3.586 6.334 1.00 0.00 O ATOM 577 CB GLU A 40 3.379 -1.253 7.869 1.00 0.00 C ATOM 578 CG GLU A 40 3.460 -0.095 8.849 1.00 0.00 C ATOM 579 CD GLU A 40 4.793 -0.030 9.568 1.00 0.00 C ATOM 580 OE1 GLU A 40 5.330 -1.103 9.917 1.00 0.00 O ATOM 581 OE2 GLU A 40 5.300 1.091 9.781 1.00 0.00 O ATOM 0 H GLU A 40 4.017 0.559 6.315 1.00 0.00 H new ATOM 0 HA GLU A 40 5.499 -1.400 7.547 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.479 -1.144 7.264 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.277 -2.184 8.427 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.294 0.840 8.315 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.660 -0.189 9.583 1.00 0.00 H new ATOM 588 N ALA A 41 3.583 -2.645 5.153 1.00 0.00 N ATOM 589 CA ALA A 41 3.396 -3.802 4.287 1.00 0.00 C ATOM 590 C ALA A 41 4.710 -4.219 3.636 1.00 0.00 C ATOM 591 O ALA A 41 5.246 -5.290 3.925 1.00 0.00 O ATOM 592 CB ALA A 41 2.350 -3.502 3.223 1.00 0.00 C ATOM 0 H ALA A 41 2.955 -1.865 4.957 1.00 0.00 H new ATOM 0 HA ALA A 41 3.046 -4.631 4.902 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.221 -4.375 2.583 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.402 -3.260 3.703 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.677 -2.655 2.619 1.00 0.00 H new ATOM 598 N LEU A 42 5.225 -3.368 2.755 1.00 0.00 N ATOM 599 CA LEU A 42 6.478 -3.649 2.063 1.00 0.00 C ATOM 600 C LEU A 42 7.496 -4.277 3.010 1.00 0.00 C ATOM 601 O LEU A 42 8.059 -5.333 2.722 1.00 0.00 O ATOM 602 CB LEU A 42 7.050 -2.364 1.461 1.00 0.00 C ATOM 603 CG LEU A 42 6.442 -1.918 0.131 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.660 -0.428 -0.082 1.00 0.00 C ATOM 605 CD2 LEU A 42 7.036 -2.715 -1.021 1.00 0.00 C ATOM 0 H LEU A 42 4.794 -2.478 2.503 1.00 0.00 H new ATOM 0 HA LEU A 42 6.270 -4.358 1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.922 -1.559 2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.123 -2.498 1.321 1.00 0.00 H new ATOM 0 HG LEU A 42 5.369 -2.107 0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.221 -0.128 -1.034 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.187 0.128 0.727 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.729 -0.215 -0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.592 -2.384 -1.960 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.114 -2.558 -1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.828 -3.775 -0.875 1.00 0.00 H new ATOM 617 N LYS A 43 7.725 -3.621 4.142 1.00 0.00 N ATOM 618 CA LYS A 43 8.672 -4.115 5.135 1.00 0.00 C ATOM 619 C LYS A 43 8.439 -5.596 5.419 1.00 0.00 C ATOM 620 O LYS A 43 9.387 -6.373 5.529 1.00 0.00 O ATOM 621 CB LYS A 43 8.549 -3.311 6.431 1.00 0.00 C ATOM 622 CG LYS A 43 9.144 -1.917 6.341 1.00 0.00 C ATOM 623 CD LYS A 43 10.653 -1.941 6.514 1.00 0.00 C ATOM 624 CE LYS A 43 11.181 -0.600 7.000 1.00 0.00 C ATOM 625 NZ LYS A 43 10.838 -0.354 8.427 1.00 0.00 N ATOM 0 H LYS A 43 7.268 -2.745 4.395 1.00 0.00 H new ATOM 0 HA LYS A 43 9.678 -3.994 4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.496 -3.231 6.700 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.043 -3.856 7.235 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.895 -1.476 5.376 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.699 -1.281 7.106 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.926 -2.720 7.226 1.00 0.00 H new ATOM 0 HD3 LYS A 43 11.125 -2.196 5.565 1.00 0.00 H new ATOM 0 HE2 LYS A 43 12.264 -0.569 6.876 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.767 0.198 6.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.428 0.418 8.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.835 -0.090 8.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.011 -1.218 8.979 1.00 0.00 H new ATOM 639 N SER A 44 7.171 -5.979 5.535 1.00 0.00 N ATOM 640 CA SER A 44 6.814 -7.367 5.808 1.00 0.00 C ATOM 641 C SER A 44 6.719 -8.168 4.513 1.00 0.00 C ATOM 642 O SER A 44 6.789 -9.396 4.524 1.00 0.00 O ATOM 643 CB SER A 44 5.485 -7.434 6.562 1.00 0.00 C ATOM 644 OG SER A 44 5.684 -7.301 7.959 1.00 0.00 O ATOM 0 H SER A 44 6.374 -5.348 5.444 1.00 0.00 H new ATOM 0 HA SER A 44 7.597 -7.804 6.428 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.823 -6.644 6.209 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.991 -8.382 6.351 1.00 0.00 H new ATOM 0 HG SER A 44 4.819 -7.345 8.418 1.00 0.00 H new ATOM 650 N ASN A 45 6.557 -7.462 3.398 1.00 0.00 N ATOM 651 CA ASN A 45 6.451 -8.107 2.094 1.00 0.00 C ATOM 652 C ASN A 45 7.817 -8.204 1.422 1.00 0.00 C ATOM 653 O ASN A 45 7.919 -8.200 0.196 1.00 0.00 O ATOM 654 CB ASN A 45 5.483 -7.333 1.197 1.00 0.00 C ATOM 655 CG ASN A 45 4.032 -7.657 1.496 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.521 -8.700 1.089 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.361 -6.762 2.212 1.00 0.00 N ATOM 0 H ASN A 45 6.496 -6.444 3.372 1.00 0.00 H new ATOM 0 HA ASN A 45 6.068 -9.116 2.246 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.648 -6.263 1.327 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.696 -7.564 0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.382 -6.926 2.445 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.825 -5.911 2.529 1.00 0.00 H new ATOM 664 N ASN A 46 8.865 -8.290 2.235 1.00 0.00 N ATOM 665 CA ASN A 46 10.226 -8.389 1.720 1.00 0.00 C ATOM 666 C ASN A 46 10.443 -7.412 0.568 1.00 0.00 C ATOM 667 O ASN A 46 11.081 -7.746 -0.431 1.00 0.00 O ATOM 668 CB ASN A 46 10.515 -9.817 1.254 1.00 0.00 C ATOM 669 CG ASN A 46 10.348 -10.833 2.367 1.00 0.00 C ATOM 670 OD1 ASN A 46 10.963 -10.717 3.427 1.00 0.00 O ATOM 671 ND2 ASN A 46 9.511 -11.837 2.130 1.00 0.00 N ATOM 0 H ASN A 46 8.798 -8.293 3.253 1.00 0.00 H new ATOM 0 HA ASN A 46 10.913 -8.132 2.526 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.846 -10.070 0.431 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.532 -9.871 0.866 1.00 0.00 H new ATOM 0 HD21 ASN A 46 9.357 -12.551 2.842 1.00 0.00 H new ATOM 0 HD22 ASN A 46 9.022 -11.893 1.237 1.00 0.00 H new ATOM 678 N MET A 47 9.909 -6.204 0.714 1.00 0.00 N ATOM 679 CA MET A 47 10.046 -5.179 -0.313 1.00 0.00 C ATOM 680 C MET A 47 9.400 -5.628 -1.620 1.00 0.00 C ATOM 681 O MET A 47 10.021 -5.575 -2.680 1.00 0.00 O ATOM 682 CB MET A 47 11.523 -4.854 -0.546 1.00 0.00 C ATOM 683 CG MET A 47 12.335 -4.764 0.736 1.00 0.00 C ATOM 684 SD MET A 47 12.364 -3.097 1.423 1.00 0.00 S ATOM 685 CE MET A 47 10.894 -3.127 2.446 1.00 0.00 C ATOM 0 H MET A 47 9.377 -5.911 1.534 1.00 0.00 H new ATOM 0 HA MET A 47 9.534 -4.282 0.035 1.00 0.00 H new ATOM 0 HB2 MET A 47 11.958 -5.619 -1.189 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.598 -3.907 -1.081 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.919 -5.450 1.474 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.356 -5.089 0.538 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.069 -2.546 3.351 1.00 0.00 H new ATOM 0 HE2 MET A 47 10.058 -2.697 1.894 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.659 -4.157 2.716 1.00 0.00 H new ATOM 695 N ASN A 48 8.150 -6.072 -1.535 1.00 0.00 N ATOM 696 CA ASN A 48 7.420 -6.531 -2.711 1.00 0.00 C ATOM 697 C ASN A 48 6.193 -5.661 -2.964 1.00 0.00 C ATOM 698 O ASN A 48 5.407 -5.397 -2.053 1.00 0.00 O ATOM 699 CB ASN A 48 6.997 -7.991 -2.536 1.00 0.00 C ATOM 700 CG ASN A 48 8.161 -8.952 -2.684 1.00 0.00 C ATOM 701 OD1 ASN A 48 8.251 -9.599 -3.840 1.00 0.00 O flip ATOM 702 ND2 ASN A 48 8.969 -9.111 -1.769 1.00 0.00 N flip ATOM 0 H ASN A 48 7.622 -6.124 -0.664 1.00 0.00 H new ATOM 0 HA ASN A 48 8.083 -6.452 -3.573 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.546 -8.120 -1.552 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.232 -8.235 -3.273 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.861 -8.592 -0.897 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.747 -9.761 -1.883 1.00 0.00 H new ATOM 709 N LEU A 49 6.034 -5.220 -4.207 1.00 0.00 N ATOM 710 CA LEU A 49 4.902 -4.380 -4.582 1.00 0.00 C ATOM 711 C LEU A 49 3.647 -5.221 -4.795 1.00 0.00 C ATOM 712 O LEU A 49 2.618 -4.990 -4.160 1.00 0.00 O ATOM 713 CB LEU A 49 5.224 -3.592 -5.853 1.00 0.00 C ATOM 714 CG LEU A 49 4.507 -2.251 -6.011 1.00 0.00 C ATOM 715 CD1 LEU A 49 4.962 -1.272 -4.941 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.750 -1.678 -7.400 1.00 0.00 C ATOM 0 H LEU A 49 6.675 -5.430 -4.972 1.00 0.00 H new ATOM 0 HA LEU A 49 4.715 -3.681 -3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.299 -3.412 -5.883 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.981 -4.215 -6.714 1.00 0.00 H new ATOM 0 HG LEU A 49 3.436 -2.416 -5.890 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.441 -0.324 -5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.736 -1.679 -3.955 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.036 -1.110 -5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.233 -0.723 -7.495 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.819 -1.528 -7.550 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.373 -2.372 -8.151 1.00 0.00 H new ATOM 728 N ASP A 50 3.741 -6.196 -5.692 1.00 0.00 N ATOM 729 CA ASP A 50 2.614 -7.074 -5.987 1.00 0.00 C ATOM 730 C ASP A 50 2.102 -7.747 -4.717 1.00 0.00 C ATOM 731 O ASP A 50 0.895 -7.869 -4.512 1.00 0.00 O ATOM 732 CB ASP A 50 3.021 -8.135 -7.011 1.00 0.00 C ATOM 733 CG ASP A 50 3.584 -7.527 -8.281 1.00 0.00 C ATOM 734 OD1 ASP A 50 4.486 -6.669 -8.180 1.00 0.00 O ATOM 735 OD2 ASP A 50 3.122 -7.909 -9.376 1.00 0.00 O ATOM 0 H ASP A 50 4.585 -6.399 -6.227 1.00 0.00 H new ATOM 0 HA ASP A 50 1.811 -6.466 -6.404 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.765 -8.797 -6.568 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.155 -8.749 -7.258 1.00 0.00 H new ATOM 740 N GLN A 51 3.028 -8.182 -3.869 1.00 0.00 N ATOM 741 CA GLN A 51 2.670 -8.843 -2.620 1.00 0.00 C ATOM 742 C GLN A 51 1.996 -7.867 -1.661 1.00 0.00 C ATOM 743 O GLN A 51 0.918 -8.143 -1.135 1.00 0.00 O ATOM 744 CB GLN A 51 3.912 -9.447 -1.963 1.00 0.00 C ATOM 745 CG GLN A 51 4.332 -10.778 -2.564 1.00 0.00 C ATOM 746 CD GLN A 51 3.342 -11.889 -2.274 1.00 0.00 C ATOM 747 OE1 GLN A 51 2.327 -11.673 -1.611 1.00 0.00 O ATOM 748 NE2 GLN A 51 3.632 -13.086 -2.771 1.00 0.00 N ATOM 0 H GLN A 51 4.032 -8.089 -4.024 1.00 0.00 H new ATOM 0 HA GLN A 51 1.965 -9.642 -2.851 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.738 -8.742 -2.050 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.720 -9.583 -0.899 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.441 -10.667 -3.643 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.310 -11.057 -2.172 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.484 -13.219 -3.315 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.002 -13.872 -2.609 1.00 0.00 H new ATOM 757 N ALA A 52 2.639 -6.726 -1.437 1.00 0.00 N ATOM 758 CA ALA A 52 2.101 -5.709 -0.543 1.00 0.00 C ATOM 759 C ALA A 52 0.726 -5.242 -1.006 1.00 0.00 C ATOM 760 O ALA A 52 -0.247 -5.305 -0.255 1.00 0.00 O ATOM 761 CB ALA A 52 3.057 -4.529 -0.450 1.00 0.00 C ATOM 0 H ALA A 52 3.534 -6.483 -1.863 1.00 0.00 H new ATOM 0 HA ALA A 52 1.991 -6.153 0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.642 -3.777 0.221 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.018 -4.869 -0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.196 -4.095 -1.440 1.00 0.00 H new ATOM 767 N MET A 53 0.652 -4.774 -2.248 1.00 0.00 N ATOM 768 CA MET A 53 -0.606 -4.297 -2.811 1.00 0.00 C ATOM 769 C MET A 53 -1.758 -5.221 -2.429 1.00 0.00 C ATOM 770 O MET A 53 -2.722 -4.797 -1.792 1.00 0.00 O ATOM 771 CB MET A 53 -0.502 -4.195 -4.334 1.00 0.00 C ATOM 772 CG MET A 53 0.181 -2.924 -4.812 1.00 0.00 C ATOM 773 SD MET A 53 0.666 -3.007 -6.547 1.00 0.00 S ATOM 774 CE MET A 53 -0.883 -3.486 -7.309 1.00 0.00 C ATOM 0 H MET A 53 1.448 -4.715 -2.883 1.00 0.00 H new ATOM 0 HA MET A 53 -0.806 -3.307 -2.401 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.048 -5.057 -4.711 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.503 -4.243 -4.763 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.491 -2.078 -4.667 1.00 0.00 H new ATOM 0 HG3 MET A 53 1.064 -2.738 -4.200 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.978 -2.998 -8.279 1.00 0.00 H new ATOM 0 HE2 MET A 53 -0.903 -4.567 -7.444 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.712 -3.185 -6.669 1.00 0.00 H new ATOM 784 N SER A 54 -1.651 -6.486 -2.823 1.00 0.00 N ATOM 785 CA SER A 54 -2.686 -7.470 -2.525 1.00 0.00 C ATOM 786 C SER A 54 -2.992 -7.500 -1.031 1.00 0.00 C ATOM 787 O SER A 54 -4.148 -7.615 -0.626 1.00 0.00 O ATOM 788 CB SER A 54 -2.250 -8.858 -2.997 1.00 0.00 C ATOM 789 OG SER A 54 -3.242 -9.829 -2.709 1.00 0.00 O ATOM 0 H SER A 54 -0.858 -6.854 -3.349 1.00 0.00 H new ATOM 0 HA SER A 54 -3.592 -7.182 -3.058 1.00 0.00 H new ATOM 0 HB2 SER A 54 -2.058 -8.837 -4.070 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.314 -9.134 -2.511 1.00 0.00 H new ATOM 0 HG SER A 54 -2.940 -10.707 -3.022 1.00 0.00 H new ATOM 795 N ALA A 55 -1.947 -7.397 -0.217 1.00 0.00 N ATOM 796 CA ALA A 55 -2.103 -7.411 1.232 1.00 0.00 C ATOM 797 C ALA A 55 -2.921 -6.216 1.708 1.00 0.00 C ATOM 798 O ALA A 55 -3.582 -6.276 2.746 1.00 0.00 O ATOM 799 CB ALA A 55 -0.741 -7.424 1.910 1.00 0.00 C ATOM 0 H ALA A 55 -0.983 -7.303 -0.537 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.641 -8.319 1.505 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.873 -7.434 2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -0.190 -8.313 1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.182 -6.534 1.621 1.00 0.00 H new ATOM 805 N LEU A 56 -2.873 -5.130 0.944 1.00 0.00 N ATOM 806 CA LEU A 56 -3.609 -3.919 1.288 1.00 0.00 C ATOM 807 C LEU A 56 -5.018 -3.954 0.703 1.00 0.00 C ATOM 808 O LEU A 56 -5.973 -3.494 1.330 1.00 0.00 O ATOM 809 CB LEU A 56 -2.865 -2.683 0.779 1.00 0.00 C ATOM 810 CG LEU A 56 -1.368 -2.628 1.087 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.633 -1.830 0.021 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.129 -2.028 2.465 1.00 0.00 C ATOM 0 H LEU A 56 -2.332 -5.064 0.082 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.686 -3.867 2.374 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.996 -2.624 -0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.336 -1.798 1.206 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.978 -3.646 1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.431 -1.802 0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.777 -2.302 -0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.026 -0.814 -0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.058 -1.997 2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.534 -1.017 2.497 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.623 -2.641 3.219 1.00 0.00 H new ATOM 824 N LEU A 57 -5.140 -4.505 -0.499 1.00 0.00 N ATOM 825 CA LEU A 57 -6.433 -4.603 -1.168 1.00 0.00 C ATOM 826 C LEU A 57 -7.297 -5.684 -0.527 1.00 0.00 C ATOM 827 O LEU A 57 -8.425 -5.423 -0.109 1.00 0.00 O ATOM 828 CB LEU A 57 -6.239 -4.904 -2.655 1.00 0.00 C ATOM 829 CG LEU A 57 -5.983 -3.696 -3.557 1.00 0.00 C ATOM 830 CD1 LEU A 57 -5.174 -4.105 -4.779 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.298 -3.055 -3.975 1.00 0.00 C ATOM 0 H LEU A 57 -4.360 -4.891 -1.031 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.943 -3.646 -1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.402 -5.594 -2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.126 -5.422 -3.019 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.407 -2.961 -2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.001 -3.233 -5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.217 -4.518 -4.460 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.724 -4.858 -5.344 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.097 -2.197 -4.616 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.900 -3.782 -4.520 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.840 -2.726 -3.089 1.00 0.00 H new ATOM 843 N GLU A 58 -6.759 -6.897 -0.452 1.00 0.00 N ATOM 844 CA GLU A 58 -7.482 -8.017 0.140 1.00 0.00 C ATOM 845 C GLU A 58 -8.345 -7.551 1.309 1.00 0.00 C ATOM 846 O GLU A 58 -9.461 -8.033 1.503 1.00 0.00 O ATOM 847 CB GLU A 58 -6.501 -9.092 0.613 1.00 0.00 C ATOM 848 CG GLU A 58 -5.667 -8.671 1.811 1.00 0.00 C ATOM 849 CD GLU A 58 -6.380 -8.903 3.129 1.00 0.00 C ATOM 850 OE1 GLU A 58 -7.334 -9.707 3.154 1.00 0.00 O ATOM 851 OE2 GLU A 58 -5.983 -8.279 4.135 1.00 0.00 O ATOM 0 H GLU A 58 -5.826 -7.129 -0.793 1.00 0.00 H new ATOM 0 HA GLU A 58 -8.134 -8.440 -0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -7.058 -9.993 0.868 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.835 -9.351 -0.210 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.728 -9.225 1.808 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.414 -7.615 1.720 1.00 0.00 H new