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 -155:sc= -8.26! (180deg=-11.2!) USER MOD Set 1.2: A 47 MET CE :methyl -159:sc= -2.63! (180deg=-4.68!) 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= -0.857 K(o=-0.86,f=-5!) USER MOD Single : A 29 THR OG1 : rot -20:sc= 0.252 USER MOD Single : A 31 MET CE :methyl -156:sc= -3.29 (180deg=-5.21!) 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 : amide:sc= -2.01 K(o=-2,f=-2.8!) USER MOD Single : A 46 ASN : amide:sc= -0.395 K(o=-0.4,f=-2) USER MOD Single : A 48 ASN :FLIP amide:sc= -1.25! F(o=-2,f=-1.3!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 53 MET CE :methyl -129:sc= 0 (180deg=-0.306) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.691 3.483 3.265 1.00 0.00 N ATOM 211 CA ALA A 18 15.616 4.278 3.845 1.00 0.00 C ATOM 212 C ALA A 18 14.957 5.162 2.791 1.00 0.00 C ATOM 213 O ALA A 18 13.738 5.138 2.623 1.00 0.00 O ATOM 214 CB ALA A 18 16.146 5.126 4.991 1.00 0.00 C ATOM 0 HA ALA A 18 14.860 3.595 4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.332 5.715 5.415 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.564 4.477 5.761 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.922 5.795 4.620 1.00 0.00 H new ATOM 220 N TRP A 19 15.770 5.940 2.086 1.00 0.00 N ATOM 221 CA TRP A 19 15.264 6.832 1.049 1.00 0.00 C ATOM 222 C TRP A 19 14.573 6.043 -0.058 1.00 0.00 C ATOM 223 O TRP A 19 13.585 6.501 -0.634 1.00 0.00 O ATOM 224 CB TRP A 19 16.406 7.664 0.462 1.00 0.00 C ATOM 225 CG TRP A 19 17.209 6.928 -0.567 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.459 6.401 -0.408 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.818 6.640 -1.914 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.869 5.803 -1.575 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.880 5.935 -2.514 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.674 6.907 -2.671 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.830 5.497 -3.834 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.626 6.472 -3.981 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.698 5.772 -4.552 1.00 0.00 C ATOM 0 H TRP A 19 16.782 5.971 2.213 1.00 0.00 H new ATOM 0 HA TRP A 19 14.533 7.500 1.504 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.994 8.568 0.013 1.00 0.00 H new ATOM 0 HB3 TRP A 19 17.066 7.982 1.269 1.00 0.00 H new ATOM 0 HD1 TRP A 19 19.040 6.448 0.501 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.765 5.336 -1.719 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.842 7.444 -2.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.656 4.959 -4.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.748 6.675 -4.576 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.629 5.443 -5.578 1.00 0.00 H new ATOM 244 N ILE A 20 15.097 4.858 -0.350 1.00 0.00 N ATOM 245 CA ILE A 20 14.528 4.006 -1.387 1.00 0.00 C ATOM 246 C ILE A 20 13.108 3.578 -1.029 1.00 0.00 C ATOM 247 O ILE A 20 12.198 3.662 -1.853 1.00 0.00 O ATOM 248 CB ILE A 20 15.388 2.750 -1.618 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.768 3.141 -2.152 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.691 1.801 -2.582 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.723 1.974 -2.271 1.00 0.00 C ATOM 0 H ILE A 20 15.915 4.466 0.117 1.00 0.00 H new ATOM 0 HA ILE A 20 14.507 4.595 -2.304 1.00 0.00 H new ATOM 0 HB ILE A 20 15.520 2.238 -0.665 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.651 3.606 -3.131 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.204 3.891 -1.493 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.311 0.918 -2.735 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.729 1.501 -2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.533 2.303 -3.536 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.681 2.325 -2.655 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.870 1.522 -1.290 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.308 1.232 -2.954 1.00 0.00 H new ATOM 263 N MET A 21 12.928 3.119 0.205 1.00 0.00 N ATOM 264 CA MET A 21 11.618 2.681 0.673 1.00 0.00 C ATOM 265 C MET A 21 10.511 3.543 0.076 1.00 0.00 C ATOM 266 O MET A 21 9.474 3.033 -0.349 1.00 0.00 O ATOM 267 CB MET A 21 11.555 2.733 2.201 1.00 0.00 C ATOM 268 CG MET A 21 10.163 2.489 2.760 1.00 0.00 C ATOM 269 SD MET A 21 9.841 0.744 3.085 1.00 0.00 S ATOM 270 CE MET A 21 10.085 0.046 1.454 1.00 0.00 C ATOM 0 H MET A 21 13.672 3.041 0.898 1.00 0.00 H new ATOM 0 HA MET A 21 11.468 1.652 0.346 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.238 1.988 2.610 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.907 3.708 2.538 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.042 3.055 3.684 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.422 2.866 2.056 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.520 -0.882 1.367 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.739 0.753 0.700 1.00 0.00 H new ATOM 0 HE3 MET A 21 11.145 -0.158 1.300 1.00 0.00 H new ATOM 280 N SER A 22 10.737 4.853 0.048 1.00 0.00 N ATOM 281 CA SER A 22 9.756 5.787 -0.492 1.00 0.00 C ATOM 282 C SER A 22 9.408 5.433 -1.935 1.00 0.00 C ATOM 283 O SER A 22 8.235 5.341 -2.297 1.00 0.00 O ATOM 284 CB SER A 22 10.290 7.219 -0.421 1.00 0.00 C ATOM 285 OG SER A 22 10.579 7.588 0.916 1.00 0.00 O ATOM 0 H SER A 22 11.591 5.291 0.393 1.00 0.00 H new ATOM 0 HA SER A 22 8.851 5.715 0.111 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.191 7.305 -1.029 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.555 7.906 -0.841 1.00 0.00 H new ATOM 0 HG SER A 22 10.920 8.506 0.935 1.00 0.00 H new ATOM 291 N ARG A 23 10.436 5.238 -2.754 1.00 0.00 N ATOM 292 CA ARG A 23 10.240 4.896 -4.158 1.00 0.00 C ATOM 293 C ARG A 23 9.082 3.916 -4.322 1.00 0.00 C ATOM 294 O ARG A 23 8.122 4.188 -5.044 1.00 0.00 O ATOM 295 CB ARG A 23 11.519 4.294 -4.742 1.00 0.00 C ATOM 296 CG ARG A 23 12.592 5.325 -5.050 1.00 0.00 C ATOM 297 CD ARG A 23 13.513 4.855 -6.165 1.00 0.00 C ATOM 298 NE ARG A 23 13.011 5.231 -7.484 1.00 0.00 N ATOM 299 CZ ARG A 23 13.761 5.240 -8.580 1.00 0.00 C ATOM 300 NH1 ARG A 23 15.039 4.893 -8.516 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.232 5.595 -9.744 1.00 0.00 N ATOM 0 H ARG A 23 11.413 5.311 -2.470 1.00 0.00 H new ATOM 0 HA ARG A 23 9.998 5.811 -4.699 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.920 3.563 -4.040 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.272 3.755 -5.657 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.122 6.266 -5.337 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.177 5.522 -4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.505 5.282 -6.020 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.621 3.772 -6.113 1.00 0.00 H new ATOM 0 HE ARG A 23 12.031 5.501 -7.568 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.449 4.618 -7.623 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.612 4.901 -9.359 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.249 5.861 -9.797 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.809 5.602 -10.585 1.00 0.00 H new ATOM 315 N LEU A 24 9.180 2.775 -3.649 1.00 0.00 N ATOM 316 CA LEU A 24 8.141 1.753 -3.720 1.00 0.00 C ATOM 317 C LEU A 24 6.792 2.316 -3.285 1.00 0.00 C ATOM 318 O LEU A 24 5.757 1.997 -3.870 1.00 0.00 O ATOM 319 CB LEU A 24 8.514 0.557 -2.843 1.00 0.00 C ATOM 320 CG LEU A 24 9.893 -0.054 -3.092 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.273 -0.995 -1.959 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.919 -0.786 -4.427 1.00 0.00 C ATOM 0 H LEU A 24 9.968 2.534 -3.048 1.00 0.00 H new ATOM 0 HA LEU A 24 8.059 1.425 -4.756 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.459 0.866 -1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.763 -0.220 -2.985 1.00 0.00 H new ATOM 0 HG LEU A 24 10.625 0.753 -3.128 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.258 -1.420 -2.154 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.296 -0.443 -1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.538 -1.797 -1.891 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.908 -1.215 -4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.175 -1.583 -4.420 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.692 -0.085 -5.231 1.00 0.00 H new ATOM 334 N ILE A 25 6.812 3.158 -2.257 1.00 0.00 N ATOM 335 CA ILE A 25 5.591 3.768 -1.746 1.00 0.00 C ATOM 336 C ILE A 25 4.915 4.622 -2.813 1.00 0.00 C ATOM 337 O ILE A 25 3.750 4.408 -3.149 1.00 0.00 O ATOM 338 CB ILE A 25 5.873 4.641 -0.509 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.651 3.843 0.540 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.571 5.167 0.077 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.764 3.054 1.478 1.00 0.00 C ATOM 0 H ILE A 25 7.660 3.433 -1.762 1.00 0.00 H new ATOM 0 HA ILE A 25 4.926 2.952 -1.461 1.00 0.00 H new ATOM 0 HB ILE A 25 6.481 5.492 -0.815 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.331 3.158 0.033 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.266 4.528 1.124 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.787 5.782 0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.052 5.768 -0.670 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.939 4.329 0.371 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.382 2.513 2.194 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.102 3.736 2.012 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.168 2.344 0.904 1.00 0.00 H new ATOM 353 N LYS A 26 5.654 5.589 -3.345 1.00 0.00 N ATOM 354 CA LYS A 26 5.129 6.475 -4.377 1.00 0.00 C ATOM 355 C LYS A 26 4.181 5.724 -5.307 1.00 0.00 C ATOM 356 O LYS A 26 3.008 6.075 -5.427 1.00 0.00 O ATOM 357 CB LYS A 26 6.275 7.086 -5.185 1.00 0.00 C ATOM 358 CG LYS A 26 5.840 8.221 -6.097 1.00 0.00 C ATOM 359 CD LYS A 26 5.381 7.704 -7.450 1.00 0.00 C ATOM 360 CE LYS A 26 5.193 8.839 -8.445 1.00 0.00 C ATOM 361 NZ LYS A 26 6.485 9.267 -9.049 1.00 0.00 N ATOM 0 H LYS A 26 6.620 5.779 -3.078 1.00 0.00 H new ATOM 0 HA LYS A 26 4.573 7.274 -3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.036 7.455 -4.498 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.740 6.305 -5.787 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.030 8.778 -5.625 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.668 8.917 -6.234 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.113 6.996 -7.838 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.443 7.161 -7.334 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.511 8.521 -9.234 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.728 9.688 -7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.314 10.042 -9.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.127 9.594 -8.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.917 8.464 -9.549 1.00 0.00 H new ATOM 375 N GLN A 27 4.698 4.689 -5.962 1.00 0.00 N ATOM 376 CA GLN A 27 3.897 3.889 -6.880 1.00 0.00 C ATOM 377 C GLN A 27 2.505 3.637 -6.310 1.00 0.00 C ATOM 378 O GLN A 27 1.504 3.742 -7.021 1.00 0.00 O ATOM 379 CB GLN A 27 4.591 2.557 -7.168 1.00 0.00 C ATOM 380 CG GLN A 27 5.858 2.697 -7.998 1.00 0.00 C ATOM 381 CD GLN A 27 5.570 3.010 -9.453 1.00 0.00 C ATOM 382 OE1 GLN A 27 4.573 3.657 -9.776 1.00 0.00 O ATOM 383 NE2 GLN A 27 6.445 2.553 -10.341 1.00 0.00 N ATOM 0 H GLN A 27 5.668 4.385 -5.874 1.00 0.00 H new ATOM 0 HA GLN A 27 3.793 4.446 -7.811 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.838 2.074 -6.223 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.895 1.900 -7.690 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.479 3.487 -7.576 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.433 1.773 -7.936 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.258 2.021 -10.029 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.305 2.734 -11.335 1.00 0.00 H new ATOM 392 N LEU A 28 2.448 3.305 -5.026 1.00 0.00 N ATOM 393 CA LEU A 28 1.178 3.038 -4.360 1.00 0.00 C ATOM 394 C LEU A 28 0.415 4.333 -4.103 1.00 0.00 C ATOM 395 O LEU A 28 -0.757 4.458 -4.460 1.00 0.00 O ATOM 396 CB LEU A 28 1.416 2.302 -3.040 1.00 0.00 C ATOM 397 CG LEU A 28 1.463 0.776 -3.121 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.455 0.328 -4.183 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.822 0.181 -1.767 1.00 0.00 C ATOM 0 H LEU A 28 3.267 3.214 -4.424 1.00 0.00 H new ATOM 0 HA LEU A 28 0.577 2.408 -5.016 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.357 2.652 -2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.628 2.585 -2.342 1.00 0.00 H new ATOM 0 HG LEU A 28 0.474 0.415 -3.403 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.475 -0.761 -4.226 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.154 0.724 -5.153 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.449 0.699 -3.932 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.851 -0.906 -1.843 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.800 0.549 -1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.073 0.473 -1.031 1.00 0.00 H new ATOM 411 N THR A 29 1.088 5.298 -3.482 1.00 0.00 N ATOM 412 CA THR A 29 0.475 6.584 -3.179 1.00 0.00 C ATOM 413 C THR A 29 -0.169 7.193 -4.419 1.00 0.00 C ATOM 414 O THR A 29 -1.058 8.039 -4.317 1.00 0.00 O ATOM 415 CB THR A 29 1.505 7.577 -2.609 1.00 0.00 C ATOM 416 OG1 THR A 29 2.452 7.936 -3.622 1.00 0.00 O ATOM 417 CG2 THR A 29 2.234 6.976 -1.416 1.00 0.00 C ATOM 0 H THR A 29 2.058 5.212 -3.179 1.00 0.00 H new ATOM 0 HA THR A 29 -0.293 6.398 -2.429 1.00 0.00 H new ATOM 0 HB THR A 29 0.972 8.468 -2.278 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.441 7.262 -4.333 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.956 7.696 -1.031 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.514 6.731 -0.635 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.755 6.070 -1.726 1.00 0.00 H new ATOM 425 N ASP A 30 0.284 6.757 -5.589 1.00 0.00 N ATOM 426 CA ASP A 30 -0.250 7.258 -6.850 1.00 0.00 C ATOM 427 C ASP A 30 -1.506 6.491 -7.252 1.00 0.00 C ATOM 428 O ASP A 30 -2.354 7.008 -7.979 1.00 0.00 O ATOM 429 CB ASP A 30 0.803 7.150 -7.954 1.00 0.00 C ATOM 430 CG ASP A 30 0.497 8.046 -9.137 1.00 0.00 C ATOM 431 OD1 ASP A 30 0.205 9.241 -8.918 1.00 0.00 O ATOM 432 OD2 ASP A 30 0.549 7.553 -10.283 1.00 0.00 O ATOM 0 H ASP A 30 1.020 6.058 -5.691 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.515 8.306 -6.712 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.780 7.412 -7.547 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.865 6.116 -8.292 1.00 0.00 H new ATOM 437 N MET A 31 -1.617 5.256 -6.774 1.00 0.00 N ATOM 438 CA MET A 31 -2.770 4.418 -7.084 1.00 0.00 C ATOM 439 C MET A 31 -4.003 4.886 -6.318 1.00 0.00 C ATOM 440 O MET A 31 -4.952 5.404 -6.906 1.00 0.00 O ATOM 441 CB MET A 31 -2.470 2.956 -6.747 1.00 0.00 C ATOM 442 CG MET A 31 -1.618 2.254 -7.792 1.00 0.00 C ATOM 443 SD MET A 31 -1.505 0.476 -7.515 1.00 0.00 S ATOM 444 CE MET A 31 -0.101 0.395 -6.406 1.00 0.00 C ATOM 0 H MET A 31 -0.923 4.813 -6.171 1.00 0.00 H new ATOM 0 HA MET A 31 -2.973 4.503 -8.152 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.960 2.911 -5.785 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.411 2.417 -6.635 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.038 2.438 -8.781 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.616 2.683 -7.786 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.360 -0.591 -6.473 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.628 1.156 -6.685 1.00 0.00 H new ATOM 0 HE3 MET A 31 -0.435 0.570 -5.383 1.00 0.00 H new ATOM 454 N GLY A 32 -3.983 4.700 -5.002 1.00 0.00 N ATOM 455 CA GLY A 32 -5.106 5.108 -4.177 1.00 0.00 C ATOM 456 C GLY A 32 -4.971 4.640 -2.742 1.00 0.00 C ATOM 457 O GLY A 32 -5.970 4.391 -2.066 1.00 0.00 O ATOM 0 H GLY A 32 -3.209 4.274 -4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.190 6.195 -4.195 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.028 4.710 -4.601 1.00 0.00 H new ATOM 461 N PHE A 33 -3.733 4.520 -2.274 1.00 0.00 N ATOM 462 CA PHE A 33 -3.471 4.077 -0.910 1.00 0.00 C ATOM 463 C PHE A 33 -2.471 5.000 -0.220 1.00 0.00 C ATOM 464 O PHE A 33 -1.556 5.541 -0.842 1.00 0.00 O ATOM 465 CB PHE A 33 -2.941 2.641 -0.910 1.00 0.00 C ATOM 466 CG PHE A 33 -3.628 1.749 -1.904 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.981 1.474 -1.788 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.921 1.186 -2.954 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.615 0.652 -2.701 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.550 0.364 -3.870 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.899 0.097 -3.744 1.00 0.00 C ATOM 0 H PHE A 33 -2.895 4.723 -2.819 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.410 4.111 -0.358 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.873 2.656 -1.125 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.059 2.219 0.088 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.546 1.906 -0.976 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.866 1.392 -3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.670 0.444 -2.599 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.987 -0.069 -4.684 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.393 -0.544 -4.459 1.00 0.00 H new ATOM 481 N PRO A 34 -2.648 5.186 1.096 1.00 0.00 N ATOM 482 CA PRO A 34 -1.772 6.044 1.900 1.00 0.00 C ATOM 483 C PRO A 34 -0.378 5.449 2.072 1.00 0.00 C ATOM 484 O PRO A 34 -0.097 4.353 1.587 1.00 0.00 O ATOM 485 CB PRO A 34 -2.490 6.121 3.249 1.00 0.00 C ATOM 486 CG PRO A 34 -3.304 4.875 3.316 1.00 0.00 C ATOM 487 CD PRO A 34 -3.717 4.573 1.902 1.00 0.00 C ATOM 0 HA PRO A 34 -1.612 7.015 1.432 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.779 6.174 4.073 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.119 7.009 3.313 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.725 4.053 3.737 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.175 5.012 3.956 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.789 3.500 1.725 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.692 5.001 1.668 1.00 0.00 H new ATOM 495 N ARG A 35 0.490 6.179 2.764 1.00 0.00 N ATOM 496 CA ARG A 35 1.855 5.723 2.999 1.00 0.00 C ATOM 497 C ARG A 35 1.942 4.907 4.286 1.00 0.00 C ATOM 498 O ARG A 35 2.824 4.063 4.437 1.00 0.00 O ATOM 499 CB ARG A 35 2.808 6.918 3.075 1.00 0.00 C ATOM 500 CG ARG A 35 2.295 8.052 3.947 1.00 0.00 C ATOM 501 CD ARG A 35 1.492 9.058 3.136 1.00 0.00 C ATOM 502 NE ARG A 35 0.452 9.700 3.936 1.00 0.00 N ATOM 503 CZ ARG A 35 -0.572 10.365 3.413 1.00 0.00 C ATOM 504 NH1 ARG A 35 -0.693 10.474 2.097 1.00 0.00 N ATOM 505 NH2 ARG A 35 -1.478 10.922 4.206 1.00 0.00 N ATOM 0 H ARG A 35 0.273 7.088 3.172 1.00 0.00 H new ATOM 0 HA ARG A 35 2.147 5.086 2.165 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.770 6.581 3.461 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.984 7.296 2.068 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.673 7.646 4.745 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.136 8.555 4.424 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.162 9.818 2.735 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.035 8.555 2.284 1.00 0.00 H new ATOM 0 HE ARG A 35 0.516 9.634 4.952 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.001 10.047 1.484 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.480 10.985 1.698 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.389 10.840 5.219 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.264 11.432 3.803 1.00 0.00 H new ATOM 519 N GLU A 36 1.021 5.167 5.209 1.00 0.00 N ATOM 520 CA GLU A 36 0.995 4.457 6.482 1.00 0.00 C ATOM 521 C GLU A 36 1.149 2.954 6.270 1.00 0.00 C ATOM 522 O GLU A 36 2.132 2.340 6.686 1.00 0.00 O ATOM 523 CB GLU A 36 -0.310 4.747 7.227 1.00 0.00 C ATOM 524 CG GLU A 36 -0.192 5.866 8.248 1.00 0.00 C ATOM 525 CD GLU A 36 -1.260 5.791 9.321 1.00 0.00 C ATOM 526 OE1 GLU A 36 -1.055 5.056 10.311 1.00 0.00 O ATOM 527 OE2 GLU A 36 -2.301 6.465 9.173 1.00 0.00 O ATOM 0 H GLU A 36 0.284 5.863 5.099 1.00 0.00 H new ATOM 0 HA GLU A 36 1.834 4.810 7.082 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.082 5.007 6.503 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.640 3.839 7.732 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.792 5.824 8.716 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.261 6.827 7.738 1.00 0.00 H new ATOM 534 N PRO A 37 0.155 2.345 5.607 1.00 0.00 N ATOM 535 CA PRO A 37 0.156 0.907 5.325 1.00 0.00 C ATOM 536 C PRO A 37 1.211 0.519 4.294 1.00 0.00 C ATOM 537 O PRO A 37 2.003 -0.396 4.518 1.00 0.00 O ATOM 538 CB PRO A 37 -1.249 0.652 4.773 1.00 0.00 C ATOM 539 CG PRO A 37 -1.678 1.964 4.211 1.00 0.00 C ATOM 540 CD PRO A 37 -1.047 3.014 5.082 1.00 0.00 C ATOM 0 HA PRO A 37 0.394 0.319 6.211 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.239 -0.123 4.007 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.928 0.316 5.557 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.354 2.070 3.176 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.764 2.054 4.216 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.793 3.908 4.513 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.716 3.326 5.884 1.00 0.00 H new ATOM 548 N ALA A 38 1.216 1.222 3.166 1.00 0.00 N ATOM 549 CA ALA A 38 2.176 0.952 2.103 1.00 0.00 C ATOM 550 C ALA A 38 3.588 0.813 2.661 1.00 0.00 C ATOM 551 O ALA A 38 4.443 0.168 2.055 1.00 0.00 O ATOM 552 CB ALA A 38 2.126 2.055 1.056 1.00 0.00 C ATOM 0 H ALA A 38 0.566 1.982 2.965 1.00 0.00 H new ATOM 0 HA ALA A 38 1.905 0.007 1.633 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.848 1.841 0.268 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.125 2.105 0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.369 3.010 1.522 1.00 0.00 H new ATOM 558 N GLU A 39 3.826 1.423 3.818 1.00 0.00 N ATOM 559 CA GLU A 39 5.136 1.367 4.455 1.00 0.00 C ATOM 560 C GLU A 39 5.254 0.135 5.349 1.00 0.00 C ATOM 561 O GLU A 39 6.154 -0.686 5.174 1.00 0.00 O ATOM 562 CB GLU A 39 5.382 2.633 5.278 1.00 0.00 C ATOM 563 CG GLU A 39 6.711 2.632 6.014 1.00 0.00 C ATOM 564 CD GLU A 39 6.979 3.939 6.736 1.00 0.00 C ATOM 565 OE1 GLU A 39 7.508 4.872 6.095 1.00 0.00 O ATOM 566 OE2 GLU A 39 6.661 4.029 7.940 1.00 0.00 O ATOM 0 H GLU A 39 3.129 1.961 4.333 1.00 0.00 H new ATOM 0 HA GLU A 39 5.890 1.300 3.671 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.343 3.499 4.617 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.575 2.748 6.002 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.722 1.814 6.735 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.515 2.442 5.303 1.00 0.00 H new ATOM 573 N GLU A 40 4.340 0.016 6.306 1.00 0.00 N ATOM 574 CA GLU A 40 4.342 -1.114 7.228 1.00 0.00 C ATOM 575 C GLU A 40 4.360 -2.437 6.467 1.00 0.00 C ATOM 576 O GLU A 40 5.050 -3.379 6.854 1.00 0.00 O ATOM 577 CB GLU A 40 3.118 -1.057 8.144 1.00 0.00 C ATOM 578 CG GLU A 40 1.882 -1.710 7.550 1.00 0.00 C ATOM 579 CD GLU A 40 0.677 -1.618 8.466 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.686 -0.764 9.376 1.00 0.00 O ATOM 581 OE2 GLU A 40 -0.276 -2.402 8.272 1.00 0.00 O ATOM 0 H GLU A 40 3.589 0.688 6.463 1.00 0.00 H new ATOM 0 HA GLU A 40 5.244 -1.051 7.836 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.358 -1.546 9.088 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.894 -0.015 8.372 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.647 -1.235 6.597 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.095 -2.758 7.340 1.00 0.00 H new ATOM 588 N ALA A 41 3.595 -2.499 5.382 1.00 0.00 N ATOM 589 CA ALA A 41 3.523 -3.704 4.566 1.00 0.00 C ATOM 590 C ALA A 41 4.892 -4.068 4.003 1.00 0.00 C ATOM 591 O ALA A 41 5.507 -5.050 4.423 1.00 0.00 O ATOM 592 CB ALA A 41 2.519 -3.518 3.438 1.00 0.00 C ATOM 0 H ALA A 41 3.016 -1.728 5.048 1.00 0.00 H new ATOM 0 HA ALA A 41 3.191 -4.525 5.202 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.475 -4.426 2.836 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.534 -3.313 3.858 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.827 -2.682 2.811 1.00 0.00 H new ATOM 598 N LEU A 42 5.365 -3.273 3.049 1.00 0.00 N ATOM 599 CA LEU A 42 6.663 -3.512 2.428 1.00 0.00 C ATOM 600 C LEU A 42 7.655 -4.078 3.439 1.00 0.00 C ATOM 601 O LEU A 42 8.320 -5.081 3.179 1.00 0.00 O ATOM 602 CB LEU A 42 7.211 -2.215 1.829 1.00 0.00 C ATOM 603 CG LEU A 42 6.404 -1.615 0.677 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.828 -0.177 0.422 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.568 -2.453 -0.582 1.00 0.00 C ATOM 0 H LEU A 42 4.869 -2.458 2.689 1.00 0.00 H new ATOM 0 HA LEU A 42 6.527 -4.244 1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.280 -1.472 2.624 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.226 -2.401 1.477 1.00 0.00 H new ATOM 0 HG LEU A 42 5.350 -1.618 0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.243 0.234 -0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.658 0.417 1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.887 -0.150 0.164 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.987 -2.011 -1.391 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.620 -2.482 -0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.215 -3.467 -0.393 1.00 0.00 H new ATOM 617 N LYS A 43 7.749 -3.429 4.594 1.00 0.00 N ATOM 618 CA LYS A 43 8.657 -3.868 5.647 1.00 0.00 C ATOM 619 C LYS A 43 8.594 -5.381 5.824 1.00 0.00 C ATOM 620 O LYS A 43 9.625 -6.052 5.886 1.00 0.00 O ATOM 621 CB LYS A 43 8.313 -3.174 6.968 1.00 0.00 C ATOM 622 CG LYS A 43 8.813 -1.743 7.052 1.00 0.00 C ATOM 623 CD LYS A 43 9.100 -1.336 8.487 1.00 0.00 C ATOM 624 CE LYS A 43 9.998 -0.110 8.550 1.00 0.00 C ATOM 625 NZ LYS A 43 9.316 1.105 8.024 1.00 0.00 N ATOM 0 H LYS A 43 7.207 -2.596 4.825 1.00 0.00 H new ATOM 0 HA LYS A 43 9.671 -3.596 5.354 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.231 -3.180 7.101 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.739 -3.747 7.791 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.719 -1.638 6.455 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.069 -1.071 6.624 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.162 -1.128 9.002 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.575 -2.164 9.013 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.304 0.063 9.582 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.905 -0.295 7.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 9.961 1.919 8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.046 0.950 7.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.464 1.296 8.588 1.00 0.00 H new ATOM 639 N SER A 44 7.379 -5.913 5.903 1.00 0.00 N ATOM 640 CA SER A 44 7.182 -7.348 6.075 1.00 0.00 C ATOM 641 C SER A 44 7.104 -8.051 4.723 1.00 0.00 C ATOM 642 O SER A 44 7.327 -9.257 4.625 1.00 0.00 O ATOM 643 CB SER A 44 5.907 -7.617 6.877 1.00 0.00 C ATOM 644 OG SER A 44 5.905 -8.931 7.406 1.00 0.00 O ATOM 0 H SER A 44 6.516 -5.372 5.851 1.00 0.00 H new ATOM 0 HA SER A 44 8.037 -7.744 6.623 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.825 -6.895 7.689 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.035 -7.478 6.238 1.00 0.00 H new ATOM 0 HG SER A 44 5.081 -9.077 7.915 1.00 0.00 H new ATOM 650 N ASN A 45 6.786 -7.287 3.683 1.00 0.00 N ATOM 651 CA ASN A 45 6.677 -7.836 2.337 1.00 0.00 C ATOM 652 C ASN A 45 8.016 -7.760 1.609 1.00 0.00 C ATOM 653 O ASN A 45 8.063 -7.680 0.382 1.00 0.00 O ATOM 654 CB ASN A 45 5.608 -7.084 1.541 1.00 0.00 C ATOM 655 CG ASN A 45 4.207 -7.581 1.843 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.789 -8.629 1.351 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.475 -6.828 2.655 1.00 0.00 N ATOM 0 H ASN A 45 6.599 -6.286 3.747 1.00 0.00 H new ATOM 0 HA ASN A 45 6.387 -8.883 2.421 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.670 -6.020 1.769 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.808 -7.194 0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.525 -7.111 2.894 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.863 -5.967 3.040 1.00 0.00 H new ATOM 664 N ASN A 46 9.102 -7.787 2.375 1.00 0.00 N ATOM 665 CA ASN A 46 10.442 -7.721 1.803 1.00 0.00 C ATOM 666 C ASN A 46 10.506 -6.684 0.685 1.00 0.00 C ATOM 667 O ASN A 46 11.058 -6.944 -0.384 1.00 0.00 O ATOM 668 CB ASN A 46 10.859 -9.092 1.267 1.00 0.00 C ATOM 669 CG ASN A 46 10.675 -10.194 2.293 1.00 0.00 C ATOM 670 OD1 ASN A 46 9.561 -10.451 2.750 1.00 0.00 O ATOM 671 ND2 ASN A 46 11.769 -10.850 2.659 1.00 0.00 N ATOM 0 H ASN A 46 9.080 -7.854 3.393 1.00 0.00 H new ATOM 0 HA ASN A 46 11.132 -7.422 2.592 1.00 0.00 H new ATOM 0 HB2 ASN A 46 10.273 -9.325 0.378 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.904 -9.056 0.959 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.707 -11.602 3.346 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.672 -10.603 2.254 1.00 0.00 H new ATOM 678 N MET A 47 9.939 -5.510 0.940 1.00 0.00 N ATOM 679 CA MET A 47 9.933 -4.434 -0.044 1.00 0.00 C ATOM 680 C MET A 47 9.426 -4.934 -1.393 1.00 0.00 C ATOM 681 O MET A 47 10.089 -4.768 -2.416 1.00 0.00 O ATOM 682 CB MET A 47 11.338 -3.848 -0.199 1.00 0.00 C ATOM 683 CG MET A 47 11.767 -2.980 0.972 1.00 0.00 C ATOM 684 SD MET A 47 11.534 -3.795 2.564 1.00 0.00 S ATOM 685 CE MET A 47 10.943 -2.429 3.561 1.00 0.00 C ATOM 0 H MET A 47 9.478 -5.279 1.820 1.00 0.00 H new ATOM 0 HA MET A 47 9.259 -3.654 0.311 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.052 -4.663 -0.317 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.377 -3.256 -1.113 1.00 0.00 H new ATOM 0 HG2 MET A 47 12.817 -2.713 0.855 1.00 0.00 H new ATOM 0 HG3 MET A 47 11.198 -2.050 0.958 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.105 -2.652 4.616 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.486 -1.522 3.294 1.00 0.00 H new ATOM 0 HE3 MET A 47 9.878 -2.281 3.380 1.00 0.00 H new ATOM 695 N ASN A 48 8.247 -5.548 -1.387 1.00 0.00 N ATOM 696 CA ASN A 48 7.652 -6.073 -2.611 1.00 0.00 C ATOM 697 C ASN A 48 6.393 -5.295 -2.980 1.00 0.00 C ATOM 698 O ASN A 48 5.530 -5.051 -2.135 1.00 0.00 O ATOM 699 CB ASN A 48 7.319 -7.557 -2.444 1.00 0.00 C ATOM 700 CG ASN A 48 8.550 -8.439 -2.531 1.00 0.00 C ATOM 701 OD1 ASN A 48 8.896 -8.853 -3.744 1.00 0.00 O flip ATOM 702 ND2 ASN A 48 9.181 -8.744 -1.519 1.00 0.00 N flip ATOM 0 H ASN A 48 7.685 -5.694 -0.548 1.00 0.00 H new ATOM 0 HA ASN A 48 8.377 -5.959 -3.417 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.832 -7.711 -1.481 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.606 -7.855 -3.213 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.878 -8.402 -0.607 1.00 0.00 H new ATOM 0 HD22 ASN A 48 10.007 -9.338 -1.593 1.00 0.00 H new ATOM 709 N LEU A 49 6.293 -4.910 -4.247 1.00 0.00 N ATOM 710 CA LEU A 49 5.138 -4.161 -4.730 1.00 0.00 C ATOM 711 C LEU A 49 3.931 -5.076 -4.909 1.00 0.00 C ATOM 712 O LEU A 49 2.904 -4.902 -4.252 1.00 0.00 O ATOM 713 CB LEU A 49 5.470 -3.471 -6.055 1.00 0.00 C ATOM 714 CG LEU A 49 4.733 -2.161 -6.333 1.00 0.00 C ATOM 715 CD1 LEU A 49 5.005 -1.151 -5.228 1.00 0.00 C ATOM 716 CD2 LEU A 49 5.140 -1.596 -7.686 1.00 0.00 C ATOM 0 H LEU A 49 6.997 -5.104 -4.959 1.00 0.00 H new ATOM 0 HA LEU A 49 4.890 -3.405 -3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.542 -3.274 -6.080 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.254 -4.165 -6.867 1.00 0.00 H new ATOM 0 HG LEU A 49 3.663 -2.366 -6.355 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.472 -0.225 -5.443 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.663 -1.554 -4.275 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.075 -0.950 -5.174 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.605 -0.664 -7.867 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.213 -1.406 -7.693 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.893 -2.313 -8.469 1.00 0.00 H new ATOM 728 N ASP A 50 4.062 -6.052 -5.801 1.00 0.00 N ATOM 729 CA ASP A 50 2.983 -6.997 -6.064 1.00 0.00 C ATOM 730 C ASP A 50 2.446 -7.585 -4.763 1.00 0.00 C ATOM 731 O ASP A 50 1.235 -7.680 -4.568 1.00 0.00 O ATOM 732 CB ASP A 50 3.472 -8.119 -6.981 1.00 0.00 C ATOM 733 CG ASP A 50 3.499 -7.705 -8.439 1.00 0.00 C ATOM 734 OD1 ASP A 50 2.437 -7.309 -8.963 1.00 0.00 O ATOM 735 OD2 ASP A 50 4.583 -7.777 -9.057 1.00 0.00 O ATOM 0 H ASP A 50 4.905 -6.209 -6.354 1.00 0.00 H new ATOM 0 HA ASP A 50 2.175 -6.459 -6.559 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.472 -8.425 -6.675 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.824 -8.988 -6.865 1.00 0.00 H new ATOM 740 N GLN A 51 3.356 -7.978 -3.877 1.00 0.00 N ATOM 741 CA GLN A 51 2.972 -8.557 -2.595 1.00 0.00 C ATOM 742 C GLN A 51 2.236 -7.536 -1.734 1.00 0.00 C ATOM 743 O GLN A 51 1.148 -7.807 -1.227 1.00 0.00 O ATOM 744 CB GLN A 51 4.208 -9.071 -1.854 1.00 0.00 C ATOM 745 CG GLN A 51 4.798 -10.335 -2.458 1.00 0.00 C ATOM 746 CD GLN A 51 4.189 -11.597 -1.880 1.00 0.00 C ATOM 747 OE1 GLN A 51 3.054 -11.953 -2.197 1.00 0.00 O ATOM 748 NE2 GLN A 51 4.943 -12.282 -1.028 1.00 0.00 N ATOM 0 H GLN A 51 4.363 -7.906 -4.023 1.00 0.00 H new ATOM 0 HA GLN A 51 2.299 -9.392 -2.789 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.969 -8.291 -1.850 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.944 -9.264 -0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.645 -10.323 -3.537 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.875 -10.345 -2.289 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.878 -11.950 -0.794 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.587 -13.140 -0.608 1.00 0.00 H new ATOM 757 N ALA A 52 2.837 -6.362 -1.573 1.00 0.00 N ATOM 758 CA ALA A 52 2.237 -5.300 -0.775 1.00 0.00 C ATOM 759 C ALA A 52 0.820 -4.994 -1.245 1.00 0.00 C ATOM 760 O ALA A 52 -0.131 -5.065 -0.467 1.00 0.00 O ATOM 761 CB ALA A 52 3.097 -4.046 -0.833 1.00 0.00 C ATOM 0 H ALA A 52 3.739 -6.122 -1.985 1.00 0.00 H new ATOM 0 HA ALA A 52 2.183 -5.642 0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.637 -3.261 -0.233 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.090 -4.267 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.181 -3.710 -1.866 1.00 0.00 H new ATOM 767 N MET A 53 0.686 -4.651 -2.522 1.00 0.00 N ATOM 768 CA MET A 53 -0.617 -4.334 -3.096 1.00 0.00 C ATOM 769 C MET A 53 -1.667 -5.348 -2.653 1.00 0.00 C ATOM 770 O MET A 53 -2.714 -4.980 -2.120 1.00 0.00 O ATOM 771 CB MET A 53 -0.532 -4.305 -4.623 1.00 0.00 C ATOM 772 CG MET A 53 0.066 -3.020 -5.173 1.00 0.00 C ATOM 773 SD MET A 53 0.685 -3.208 -6.857 1.00 0.00 S ATOM 774 CE MET A 53 -0.850 -3.249 -7.779 1.00 0.00 C ATOM 0 H MET A 53 1.463 -4.585 -3.179 1.00 0.00 H new ATOM 0 HA MET A 53 -0.914 -3.349 -2.737 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.068 -5.150 -4.962 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.531 -4.438 -5.037 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.689 -2.234 -5.153 1.00 0.00 H new ATOM 0 HG3 MET A 53 0.880 -2.696 -4.525 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.856 -4.117 -8.438 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.689 -3.314 -7.086 1.00 0.00 H new ATOM 0 HE3 MET A 53 -0.941 -2.341 -8.375 1.00 0.00 H new ATOM 784 N SER A 54 -1.380 -6.627 -2.877 1.00 0.00 N ATOM 785 CA SER A 54 -2.302 -7.693 -2.504 1.00 0.00 C ATOM 786 C SER A 54 -2.589 -7.665 -1.006 1.00 0.00 C ATOM 787 O SER A 54 -3.703 -7.953 -0.570 1.00 0.00 O ATOM 788 CB SER A 54 -1.727 -9.055 -2.899 1.00 0.00 C ATOM 789 OG SER A 54 -2.443 -10.110 -2.282 1.00 0.00 O ATOM 0 H SER A 54 -0.517 -6.949 -3.315 1.00 0.00 H new ATOM 0 HA SER A 54 -3.238 -7.533 -3.038 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.767 -9.169 -3.982 1.00 0.00 H new ATOM 0 HB3 SER A 54 -0.677 -9.107 -2.611 1.00 0.00 H new ATOM 0 HG SER A 54 -2.057 -10.969 -2.552 1.00 0.00 H new ATOM 795 N ALA A 55 -1.574 -7.316 -0.222 1.00 0.00 N ATOM 796 CA ALA A 55 -1.716 -7.248 1.227 1.00 0.00 C ATOM 797 C ALA A 55 -2.711 -6.166 1.631 1.00 0.00 C ATOM 798 O ALA A 55 -3.462 -6.327 2.594 1.00 0.00 O ATOM 799 CB ALA A 55 -0.364 -6.995 1.878 1.00 0.00 C ATOM 0 H ALA A 55 -0.644 -7.076 -0.566 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.101 -8.206 1.575 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.485 -6.946 2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.319 -7.806 1.625 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.043 -6.051 1.516 1.00 0.00 H new ATOM 805 N LEU A 56 -2.711 -5.063 0.890 1.00 0.00 N ATOM 806 CA LEU A 56 -3.614 -3.952 1.172 1.00 0.00 C ATOM 807 C LEU A 56 -4.995 -4.209 0.577 1.00 0.00 C ATOM 808 O LEU A 56 -6.015 -3.894 1.190 1.00 0.00 O ATOM 809 CB LEU A 56 -3.040 -2.649 0.614 1.00 0.00 C ATOM 810 CG LEU A 56 -1.569 -2.374 0.928 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.978 -1.407 -0.086 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.418 -1.828 2.340 1.00 0.00 C ATOM 0 H LEU A 56 -2.096 -4.914 0.090 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.715 -3.863 2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.165 -2.655 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.634 -1.820 0.999 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.022 -3.314 0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.069 -1.223 0.154 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.052 -1.837 -1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.528 -0.466 -0.055 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.365 -1.638 2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.979 -0.898 2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.802 -2.556 3.055 1.00 0.00 H new ATOM 824 N LEU A 57 -5.020 -4.784 -0.620 1.00 0.00 N ATOM 825 CA LEU A 57 -6.276 -5.086 -1.298 1.00 0.00 C ATOM 826 C LEU A 57 -7.076 -6.128 -0.523 1.00 0.00 C ATOM 827 O LEU A 57 -8.272 -5.958 -0.291 1.00 0.00 O ATOM 828 CB LEU A 57 -6.004 -5.587 -2.718 1.00 0.00 C ATOM 829 CG LEU A 57 -5.874 -4.511 -3.796 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.948 -4.978 -4.908 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.242 -4.149 -4.356 1.00 0.00 C ATOM 0 H LEU A 57 -4.185 -5.051 -1.141 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.863 -4.169 -1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.085 -6.173 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.809 -6.264 -3.004 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.442 -3.620 -3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.868 -4.199 -5.666 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.961 -5.186 -4.496 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.351 -5.884 -5.360 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.130 -3.382 -5.122 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.702 -5.035 -4.794 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.875 -3.771 -3.553 1.00 0.00 H new ATOM 843 N GLU A 58 -6.406 -7.205 -0.125 1.00 0.00 N ATOM 844 CA GLU A 58 -7.055 -8.273 0.626 1.00 0.00 C ATOM 845 C GLU A 58 -8.035 -7.703 1.647 1.00 0.00 C ATOM 846 O GLU A 58 -9.209 -8.075 1.674 1.00 0.00 O ATOM 847 CB GLU A 58 -6.010 -9.138 1.333 1.00 0.00 C ATOM 848 CG GLU A 58 -5.501 -10.293 0.486 1.00 0.00 C ATOM 849 CD GLU A 58 -6.618 -11.192 -0.005 1.00 0.00 C ATOM 850 OE1 GLU A 58 -7.231 -10.865 -1.043 1.00 0.00 O ATOM 851 OE2 GLU A 58 -6.880 -12.224 0.648 1.00 0.00 O ATOM 0 H GLU A 58 -5.415 -7.361 -0.310 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.611 -8.891 -0.079 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.166 -8.511 1.621 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.441 -9.535 2.252 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.955 -9.898 -0.370 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.795 -10.883 1.070 1.00 0.00 H new