USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=8 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 -150:sc= -10.7! (180deg=-11.9!) USER MOD Set 1.2: A 47 MET CE :methyl 140:sc= -3.33 (180deg=-6.64!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= -0.0459 (180deg=-0.354) USER MOD Single : A 27 GLN : amide:sc= -0.651 X(o=-0.65,f=-0.69) USER MOD Single : A 29 THR OG1 : rot -24:sc= 0.233 USER MOD Single : A 31 MET CE :methyl 180:sc= -0.807 (180deg=-0.807) 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= -4.84! C(o=-4.8!,f=-7.2!) USER MOD Single : A 46 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.053) USER MOD Single : A 48 ASN : amide:sc= -1.19 K(o=-1.2,f=-5.1!) USER MOD Single : A 51 GLN : amide:sc= -0.186 K(o=-0.19,f=-2.1) USER MOD Single : A 53 MET CE :methyl 164:sc= -0.0846 (180deg=-0.577) USER MOD Single : A 54 SER OG : rot 91:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.694 3.721 3.505 1.00 0.00 N ATOM 211 CA ALA A 18 15.529 4.384 4.078 1.00 0.00 C ATOM 212 C ALA A 18 14.839 5.271 3.048 1.00 0.00 C ATOM 213 O ALA A 18 13.624 5.198 2.866 1.00 0.00 O ATOM 214 CB ALA A 18 15.933 5.202 5.296 1.00 0.00 C ATOM 0 HA ALA A 18 14.821 3.615 4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.053 5.692 5.714 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.373 4.545 6.046 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.663 5.956 5.002 1.00 0.00 H new ATOM 220 N TRP A 19 15.622 6.108 2.376 1.00 0.00 N ATOM 221 CA TRP A 19 15.086 7.011 1.364 1.00 0.00 C ATOM 222 C TRP A 19 14.462 6.229 0.213 1.00 0.00 C ATOM 223 O TRP A 19 13.470 6.659 -0.376 1.00 0.00 O ATOM 224 CB TRP A 19 16.188 7.930 0.835 1.00 0.00 C ATOM 225 CG TRP A 19 17.051 7.283 -0.207 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.326 6.822 -0.043 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.701 7.030 -1.572 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.790 6.296 -1.225 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.812 6.411 -2.178 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.558 7.263 -2.340 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.811 6.025 -3.516 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.559 6.880 -3.668 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.678 6.266 -4.245 1.00 0.00 C ATOM 0 H TRP A 19 16.630 6.180 2.514 1.00 0.00 H new ATOM 0 HA TRP A 19 14.310 7.618 1.829 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.733 8.827 0.414 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.814 8.251 1.667 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.887 6.864 0.879 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.713 5.886 -1.369 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.689 7.734 -1.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.673 5.552 -3.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.681 7.057 -4.272 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.646 5.977 -5.285 1.00 0.00 H new ATOM 244 N ILE A 20 15.050 5.079 -0.102 1.00 0.00 N ATOM 245 CA ILE A 20 14.550 4.238 -1.182 1.00 0.00 C ATOM 246 C ILE A 20 13.155 3.710 -0.867 1.00 0.00 C ATOM 247 O ILE A 20 12.260 3.749 -1.711 1.00 0.00 O ATOM 248 CB ILE A 20 15.489 3.047 -1.449 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.858 3.543 -1.918 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.878 2.110 -2.479 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.898 2.449 -2.012 1.00 0.00 C ATOM 0 H ILE A 20 15.872 4.709 0.375 1.00 0.00 H new ATOM 0 HA ILE A 20 14.506 4.863 -2.074 1.00 0.00 H new ATOM 0 HB ILE A 20 15.623 2.495 -0.519 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.749 4.015 -2.895 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.212 4.311 -1.231 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.554 1.274 -2.656 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.925 1.734 -2.108 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.717 2.650 -3.412 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.843 2.874 -2.350 1.00 0.00 H new ATOM 0 HD12 ILE A 20 18.036 1.993 -1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.566 1.691 -2.722 1.00 0.00 H new ATOM 263 N MET A 21 12.976 3.217 0.354 1.00 0.00 N ATOM 264 CA MET A 21 11.688 2.684 0.782 1.00 0.00 C ATOM 265 C MET A 21 10.541 3.517 0.220 1.00 0.00 C ATOM 266 O MET A 21 9.521 2.978 -0.207 1.00 0.00 O ATOM 267 CB MET A 21 11.608 2.649 2.310 1.00 0.00 C ATOM 268 CG MET A 21 10.260 2.186 2.837 1.00 0.00 C ATOM 269 SD MET A 21 10.152 0.393 2.989 1.00 0.00 S ATOM 270 CE MET A 21 9.574 -0.050 1.352 1.00 0.00 C ATOM 0 H MET A 21 13.707 3.176 1.064 1.00 0.00 H new ATOM 0 HA MET A 21 11.598 1.668 0.398 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.385 1.987 2.691 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.819 3.645 2.700 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.079 2.641 3.811 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.473 2.538 2.170 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.971 -0.956 1.412 1.00 0.00 H new ATOM 0 HE2 MET A 21 8.970 0.762 0.947 1.00 0.00 H new ATOM 0 HE3 MET A 21 10.429 -0.226 0.699 1.00 0.00 H new ATOM 280 N SER A 22 10.715 4.835 0.224 1.00 0.00 N ATOM 281 CA SER A 22 9.692 5.743 -0.281 1.00 0.00 C ATOM 282 C SER A 22 9.374 5.443 -1.743 1.00 0.00 C ATOM 283 O SER A 22 8.209 5.376 -2.135 1.00 0.00 O ATOM 284 CB SER A 22 10.152 7.195 -0.135 1.00 0.00 C ATOM 285 OG SER A 22 9.110 8.096 -0.469 1.00 0.00 O ATOM 0 H SER A 22 11.555 5.298 0.571 1.00 0.00 H new ATOM 0 HA SER A 22 8.787 5.595 0.308 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.478 7.375 0.889 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.012 7.374 -0.780 1.00 0.00 H new ATOM 0 HG SER A 22 9.429 9.017 -0.366 1.00 0.00 H new ATOM 291 N ARG A 23 10.419 5.262 -2.544 1.00 0.00 N ATOM 292 CA ARG A 23 10.252 4.970 -3.963 1.00 0.00 C ATOM 293 C ARG A 23 9.135 3.953 -4.181 1.00 0.00 C ATOM 294 O ARG A 23 8.248 4.158 -5.010 1.00 0.00 O ATOM 295 CB ARG A 23 11.560 4.442 -4.554 1.00 0.00 C ATOM 296 CG ARG A 23 12.616 5.517 -4.752 1.00 0.00 C ATOM 297 CD ARG A 23 13.567 5.162 -5.885 1.00 0.00 C ATOM 298 NE ARG A 23 13.031 5.545 -7.189 1.00 0.00 N ATOM 299 CZ ARG A 23 13.744 5.528 -8.310 1.00 0.00 C ATOM 300 NH1 ARG A 23 15.014 5.147 -8.286 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.186 5.891 -9.458 1.00 0.00 N ATOM 0 H ARG A 23 11.390 5.312 -2.235 1.00 0.00 H new ATOM 0 HA ARG A 23 9.980 5.896 -4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.959 3.669 -3.898 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.351 3.969 -5.513 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.131 6.469 -4.967 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.181 5.648 -3.829 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.523 5.660 -5.725 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.761 4.089 -5.873 1.00 0.00 H new ATOM 0 HE ARG A 23 12.056 5.842 -7.242 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.446 4.866 -7.406 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.559 5.135 -9.148 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.209 6.183 -9.480 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.734 5.878 -10.318 1.00 0.00 H new ATOM 315 N LEU A 24 9.186 2.857 -3.432 1.00 0.00 N ATOM 316 CA LEU A 24 8.179 1.807 -3.543 1.00 0.00 C ATOM 317 C LEU A 24 6.803 2.328 -3.142 1.00 0.00 C ATOM 318 O LEU A 24 5.781 1.863 -3.649 1.00 0.00 O ATOM 319 CB LEU A 24 8.561 0.613 -2.667 1.00 0.00 C ATOM 320 CG LEU A 24 9.912 -0.036 -2.967 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.202 -1.151 -1.975 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.944 -0.567 -4.393 1.00 0.00 C ATOM 0 H LEU A 24 9.914 2.672 -2.741 1.00 0.00 H new ATOM 0 HA LEU A 24 8.136 1.487 -4.584 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.559 0.937 -1.626 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.786 -0.147 -2.766 1.00 0.00 H new ATOM 0 HG LEU A 24 10.688 0.723 -2.865 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.168 -1.601 -2.205 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.223 -0.743 -0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.423 -1.910 -2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.913 -1.026 -4.589 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.158 -1.311 -4.522 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.784 0.255 -5.091 1.00 0.00 H new ATOM 334 N ILE A 25 6.784 3.295 -2.232 1.00 0.00 N ATOM 335 CA ILE A 25 5.533 3.881 -1.766 1.00 0.00 C ATOM 336 C ILE A 25 4.887 4.734 -2.853 1.00 0.00 C ATOM 337 O ILE A 25 3.711 4.563 -3.174 1.00 0.00 O ATOM 338 CB ILE A 25 5.750 4.747 -0.511 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.568 3.979 0.530 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.413 5.179 0.072 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.736 3.051 1.387 1.00 0.00 C ATOM 0 H ILE A 25 7.621 3.690 -1.802 1.00 0.00 H new ATOM 0 HA ILE A 25 4.870 3.052 -1.516 1.00 0.00 H new ATOM 0 HB ILE A 25 6.306 5.640 -0.796 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.337 3.398 0.020 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.082 4.692 1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.583 5.790 0.958 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.863 5.759 -0.669 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.833 4.297 0.345 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.381 2.540 2.102 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.984 3.629 1.925 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.242 2.315 0.753 1.00 0.00 H new ATOM 353 N LYS A 26 5.665 5.652 -3.417 1.00 0.00 N ATOM 354 CA LYS A 26 5.171 6.530 -4.471 1.00 0.00 C ATOM 355 C LYS A 26 4.279 5.765 -5.443 1.00 0.00 C ATOM 356 O LYS A 26 3.184 6.216 -5.780 1.00 0.00 O ATOM 357 CB LYS A 26 6.342 7.163 -5.226 1.00 0.00 C ATOM 358 CG LYS A 26 5.911 8.096 -6.345 1.00 0.00 C ATOM 359 CD LYS A 26 5.483 9.451 -5.806 1.00 0.00 C ATOM 360 CE LYS A 26 6.684 10.338 -5.511 1.00 0.00 C ATOM 361 NZ LYS A 26 7.390 10.747 -6.756 1.00 0.00 N ATOM 0 H LYS A 26 6.640 5.807 -3.162 1.00 0.00 H new ATOM 0 HA LYS A 26 4.579 7.318 -4.006 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.961 7.717 -4.521 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.965 6.372 -5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.733 8.226 -7.049 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.086 7.646 -6.898 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.835 9.944 -6.530 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.898 9.314 -4.896 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.356 11.226 -4.971 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.377 9.806 -4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.954 11.601 -6.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.018 9.978 -7.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.692 10.948 -7.501 1.00 0.00 H new ATOM 375 N GLN A 27 4.753 4.607 -5.889 1.00 0.00 N ATOM 376 CA GLN A 27 3.997 3.780 -6.822 1.00 0.00 C ATOM 377 C GLN A 27 2.587 3.522 -6.301 1.00 0.00 C ATOM 378 O GLN A 27 1.624 3.507 -7.069 1.00 0.00 O ATOM 379 CB GLN A 27 4.717 2.451 -7.058 1.00 0.00 C ATOM 380 CG GLN A 27 5.785 2.521 -8.138 1.00 0.00 C ATOM 381 CD GLN A 27 5.294 3.200 -9.401 1.00 0.00 C ATOM 382 OE1 GLN A 27 5.609 4.362 -9.657 1.00 0.00 O ATOM 383 NE2 GLN A 27 4.517 2.476 -10.199 1.00 0.00 N ATOM 0 H GLN A 27 5.657 4.220 -5.619 1.00 0.00 H new ATOM 0 HA GLN A 27 3.923 4.318 -7.767 1.00 0.00 H new ATOM 0 HB2 GLN A 27 5.177 2.126 -6.125 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.983 1.693 -7.333 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.651 3.060 -7.753 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.119 1.512 -8.379 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.281 1.516 -9.947 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.156 2.880 -11.063 1.00 0.00 H new ATOM 392 N LEU A 28 2.473 3.320 -4.993 1.00 0.00 N ATOM 393 CA LEU A 28 1.179 3.063 -4.369 1.00 0.00 C ATOM 394 C LEU A 28 0.416 4.363 -4.141 1.00 0.00 C ATOM 395 O LEU A 28 -0.768 4.467 -4.464 1.00 0.00 O ATOM 396 CB LEU A 28 1.369 2.329 -3.040 1.00 0.00 C ATOM 397 CG LEU A 28 1.391 0.802 -3.114 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.638 0.320 -3.839 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.318 0.200 -1.718 1.00 0.00 C ATOM 0 H LEU A 28 3.260 3.329 -4.344 1.00 0.00 H new ATOM 0 HA LEU A 28 0.596 2.436 -5.044 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.305 2.665 -2.593 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.568 2.629 -2.365 1.00 0.00 H new ATOM 0 HG LEU A 28 0.518 0.472 -3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.636 -0.769 -3.882 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.649 0.723 -4.852 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.524 0.660 -3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.335 -0.888 -1.789 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.172 0.538 -1.131 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.395 0.518 -1.233 1.00 0.00 H new ATOM 411 N THR A 29 1.102 5.356 -3.583 1.00 0.00 N ATOM 412 CA THR A 29 0.490 6.651 -3.313 1.00 0.00 C ATOM 413 C THR A 29 -0.255 7.173 -4.536 1.00 0.00 C ATOM 414 O THR A 29 -1.118 8.044 -4.423 1.00 0.00 O ATOM 415 CB THR A 29 1.542 7.691 -2.884 1.00 0.00 C ATOM 416 OG1 THR A 29 2.436 7.960 -3.970 1.00 0.00 O ATOM 417 CG2 THR A 29 2.332 7.197 -1.681 1.00 0.00 C ATOM 0 H THR A 29 2.082 5.288 -3.309 1.00 0.00 H new ATOM 0 HA THR A 29 -0.217 6.502 -2.497 1.00 0.00 H new ATOM 0 HB THR A 29 1.022 8.608 -2.606 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.446 7.195 -4.583 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.069 7.948 -1.396 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.653 7.021 -0.847 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.841 6.268 -1.937 1.00 0.00 H new ATOM 425 N ASP A 30 0.083 6.635 -5.702 1.00 0.00 N ATOM 426 CA ASP A 30 -0.556 7.046 -6.947 1.00 0.00 C ATOM 427 C ASP A 30 -1.830 6.244 -7.195 1.00 0.00 C ATOM 428 O ASP A 30 -2.823 6.774 -7.692 1.00 0.00 O ATOM 429 CB ASP A 30 0.408 6.873 -8.122 1.00 0.00 C ATOM 430 CG ASP A 30 -0.178 7.367 -9.430 1.00 0.00 C ATOM 431 OD1 ASP A 30 -0.342 8.596 -9.580 1.00 0.00 O ATOM 432 OD2 ASP A 30 -0.472 6.525 -10.303 1.00 0.00 O ATOM 0 H ASP A 30 0.796 5.913 -5.812 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.823 8.099 -6.859 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.331 7.414 -7.914 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.671 5.820 -8.220 1.00 0.00 H new ATOM 437 N MET A 31 -1.792 4.962 -6.846 1.00 0.00 N ATOM 438 CA MET A 31 -2.944 4.086 -7.031 1.00 0.00 C ATOM 439 C MET A 31 -4.139 4.581 -6.222 1.00 0.00 C ATOM 440 O MET A 31 -5.166 4.961 -6.783 1.00 0.00 O ATOM 441 CB MET A 31 -2.594 2.654 -6.621 1.00 0.00 C ATOM 442 CG MET A 31 -2.011 1.823 -7.753 1.00 0.00 C ATOM 443 SD MET A 31 -0.591 2.613 -8.535 1.00 0.00 S ATOM 444 CE MET A 31 0.614 1.290 -8.463 1.00 0.00 C ATOM 0 H MET A 31 -0.977 4.507 -6.434 1.00 0.00 H new ATOM 0 HA MET A 31 -3.212 4.099 -8.087 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.879 2.685 -5.798 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.492 2.163 -6.245 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.712 0.848 -7.367 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.782 1.646 -8.503 1.00 0.00 H new ATOM 0 HE1 MET A 31 1.550 1.625 -8.910 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.788 1.012 -7.423 1.00 0.00 H new ATOM 0 HE3 MET A 31 0.239 0.426 -9.012 1.00 0.00 H new ATOM 454 N GLY A 32 -3.997 4.574 -4.900 1.00 0.00 N ATOM 455 CA GLY A 32 -5.072 5.024 -4.036 1.00 0.00 C ATOM 456 C GLY A 32 -4.876 4.597 -2.595 1.00 0.00 C ATOM 457 O GLY A 32 -5.843 4.328 -1.882 1.00 0.00 O ATOM 0 H GLY A 32 -3.156 4.265 -4.412 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.141 6.111 -4.083 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.019 4.628 -4.403 1.00 0.00 H new ATOM 461 N PHE A 33 -3.620 4.533 -2.165 1.00 0.00 N ATOM 462 CA PHE A 33 -3.299 4.133 -0.799 1.00 0.00 C ATOM 463 C PHE A 33 -2.228 5.042 -0.204 1.00 0.00 C ATOM 464 O PHE A 33 -1.304 5.484 -0.887 1.00 0.00 O ATOM 465 CB PHE A 33 -2.825 2.679 -0.770 1.00 0.00 C ATOM 466 CG PHE A 33 -3.495 1.809 -1.795 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.840 1.496 -1.684 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.779 1.305 -2.869 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.458 0.695 -2.626 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.392 0.504 -3.813 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.734 0.199 -3.692 1.00 0.00 C ATOM 0 H PHE A 33 -2.808 4.753 -2.742 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.203 4.225 -0.197 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.747 2.653 -0.932 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.008 2.265 0.222 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.412 1.882 -0.853 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.730 1.541 -2.969 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.507 0.457 -2.528 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.823 0.117 -4.645 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.216 -0.426 -4.429 1.00 0.00 H new ATOM 481 N PRO A 34 -2.353 5.328 1.100 1.00 0.00 N ATOM 482 CA PRO A 34 -1.405 6.186 1.817 1.00 0.00 C ATOM 483 C PRO A 34 -0.042 5.524 1.993 1.00 0.00 C ATOM 484 O PRO A 34 0.149 4.367 1.619 1.00 0.00 O ATOM 485 CB PRO A 34 -2.076 6.397 3.177 1.00 0.00 C ATOM 486 CG PRO A 34 -2.956 5.209 3.354 1.00 0.00 C ATOM 487 CD PRO A 34 -3.429 4.835 1.976 1.00 0.00 C ATOM 0 HA PRO A 34 -1.204 7.111 1.277 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.338 6.465 3.976 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.652 7.322 3.195 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.412 4.386 3.817 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.798 5.441 4.006 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.566 3.758 1.877 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.385 5.301 1.739 1.00 0.00 H new ATOM 495 N ARG A 35 0.901 6.266 2.564 1.00 0.00 N ATOM 496 CA ARG A 35 2.246 5.750 2.788 1.00 0.00 C ATOM 497 C ARG A 35 2.319 4.973 4.099 1.00 0.00 C ATOM 498 O ARG A 35 3.103 4.034 4.232 1.00 0.00 O ATOM 499 CB ARG A 35 3.259 6.897 2.806 1.00 0.00 C ATOM 500 CG ARG A 35 3.136 7.799 4.023 1.00 0.00 C ATOM 501 CD ARG A 35 2.181 8.954 3.767 1.00 0.00 C ATOM 502 NE ARG A 35 2.483 10.111 4.605 1.00 0.00 N ATOM 503 CZ ARG A 35 3.562 10.869 4.450 1.00 0.00 C ATOM 504 NH1 ARG A 35 4.438 10.594 3.493 1.00 0.00 N ATOM 505 NH2 ARG A 35 3.768 11.905 5.253 1.00 0.00 N ATOM 0 H ARG A 35 0.759 7.225 2.880 1.00 0.00 H new ATOM 0 HA ARG A 35 2.489 5.072 1.970 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.266 6.482 2.773 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.132 7.497 1.905 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.784 7.217 4.875 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.118 8.190 4.288 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.235 9.243 2.717 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.158 8.627 3.955 1.00 0.00 H new ATOM 0 HE ARG A 35 1.829 10.350 5.350 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.284 9.798 2.874 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.266 11.178 3.376 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.097 12.120 5.991 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.597 12.486 5.133 1.00 0.00 H new ATOM 519 N GLU A 36 1.497 5.373 5.065 1.00 0.00 N ATOM 520 CA GLU A 36 1.470 4.714 6.366 1.00 0.00 C ATOM 521 C GLU A 36 1.541 3.198 6.209 1.00 0.00 C ATOM 522 O GLU A 36 2.505 2.551 6.619 1.00 0.00 O ATOM 523 CB GLU A 36 0.203 5.100 7.131 1.00 0.00 C ATOM 524 CG GLU A 36 0.407 6.249 8.105 1.00 0.00 C ATOM 525 CD GLU A 36 -0.791 6.466 9.010 1.00 0.00 C ATOM 526 OE1 GLU A 36 -0.898 5.755 10.031 1.00 0.00 O ATOM 527 OE2 GLU A 36 -1.620 7.345 8.697 1.00 0.00 O ATOM 0 H GLU A 36 0.842 6.149 4.971 1.00 0.00 H new ATOM 0 HA GLU A 36 2.342 5.045 6.931 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.574 5.374 6.417 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.160 4.230 7.679 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.288 6.051 8.716 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.606 7.163 7.546 1.00 0.00 H new ATOM 534 N PRO A 37 0.496 2.616 5.602 1.00 0.00 N ATOM 535 CA PRO A 37 0.415 1.170 5.378 1.00 0.00 C ATOM 536 C PRO A 37 1.415 0.689 4.332 1.00 0.00 C ATOM 537 O PRO A 37 2.160 -0.262 4.563 1.00 0.00 O ATOM 538 CB PRO A 37 -1.018 0.968 4.880 1.00 0.00 C ATOM 539 CG PRO A 37 -1.399 2.277 4.279 1.00 0.00 C ATOM 540 CD PRO A 37 -0.687 3.326 5.088 1.00 0.00 C ATOM 0 HA PRO A 37 0.651 0.604 6.279 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.072 0.165 4.145 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.687 0.698 5.697 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.104 2.326 3.231 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.479 2.423 4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.407 4.183 4.476 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.313 3.703 5.897 1.00 0.00 H new ATOM 548 N ALA A 38 1.426 1.354 3.181 1.00 0.00 N ATOM 549 CA ALA A 38 2.336 0.995 2.100 1.00 0.00 C ATOM 550 C ALA A 38 3.756 0.800 2.621 1.00 0.00 C ATOM 551 O ALA A 38 4.551 0.075 2.024 1.00 0.00 O ATOM 552 CB ALA A 38 2.312 2.060 1.014 1.00 0.00 C ATOM 0 H ALA A 38 0.815 2.144 2.973 1.00 0.00 H new ATOM 0 HA ALA A 38 2.000 0.050 1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.996 1.779 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.302 2.149 0.614 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.621 3.017 1.436 1.00 0.00 H new ATOM 558 N GLU A 39 4.068 1.453 3.736 1.00 0.00 N ATOM 559 CA GLU A 39 5.393 1.352 4.335 1.00 0.00 C ATOM 560 C GLU A 39 5.510 0.092 5.188 1.00 0.00 C ATOM 561 O GLU A 39 6.509 -0.623 5.123 1.00 0.00 O ATOM 562 CB GLU A 39 5.688 2.588 5.188 1.00 0.00 C ATOM 563 CG GLU A 39 6.957 2.468 6.015 1.00 0.00 C ATOM 564 CD GLU A 39 7.165 3.652 6.939 1.00 0.00 C ATOM 565 OE1 GLU A 39 6.265 3.931 7.758 1.00 0.00 O ATOM 566 OE2 GLU A 39 8.228 4.300 6.842 1.00 0.00 O ATOM 0 H GLU A 39 3.421 2.057 4.242 1.00 0.00 H new ATOM 0 HA GLU A 39 6.124 1.293 3.529 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.770 3.458 4.536 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.845 2.768 5.855 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.916 1.553 6.606 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.814 2.378 5.348 1.00 0.00 H new ATOM 573 N GLU A 40 4.481 -0.172 5.988 1.00 0.00 N ATOM 574 CA GLU A 40 4.470 -1.344 6.855 1.00 0.00 C ATOM 575 C GLU A 40 4.411 -2.628 6.033 1.00 0.00 C ATOM 576 O GLU A 40 5.238 -3.523 6.201 1.00 0.00 O ATOM 577 CB GLU A 40 3.279 -1.285 7.814 1.00 0.00 C ATOM 578 CG GLU A 40 3.335 -0.116 8.783 1.00 0.00 C ATOM 579 CD GLU A 40 4.446 -0.259 9.806 1.00 0.00 C ATOM 580 OE1 GLU A 40 5.624 -0.085 9.430 1.00 0.00 O ATOM 581 OE2 GLU A 40 4.136 -0.545 10.981 1.00 0.00 O ATOM 0 H GLU A 40 3.645 0.409 6.053 1.00 0.00 H new ATOM 0 HA GLU A 40 5.394 -1.345 7.433 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.359 -1.221 7.233 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.234 -2.215 8.381 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.478 0.808 8.223 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.379 -0.031 9.300 1.00 0.00 H new ATOM 588 N ALA A 41 3.427 -2.710 5.144 1.00 0.00 N ATOM 589 CA ALA A 41 3.260 -3.883 4.294 1.00 0.00 C ATOM 590 C ALA A 41 4.583 -4.287 3.651 1.00 0.00 C ATOM 591 O ALA A 41 5.103 -5.374 3.908 1.00 0.00 O ATOM 592 CB ALA A 41 2.211 -3.616 3.225 1.00 0.00 C ATOM 0 H ALA A 41 2.733 -1.978 4.993 1.00 0.00 H new ATOM 0 HA ALA A 41 2.922 -4.709 4.919 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.097 -4.500 2.598 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.258 -3.383 3.700 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.525 -2.773 2.610 1.00 0.00 H new ATOM 598 N LEU A 42 5.121 -3.407 2.814 1.00 0.00 N ATOM 599 CA LEU A 42 6.384 -3.673 2.133 1.00 0.00 C ATOM 600 C LEU A 42 7.380 -4.343 3.074 1.00 0.00 C ATOM 601 O LEU A 42 7.907 -5.415 2.777 1.00 0.00 O ATOM 602 CB LEU A 42 6.976 -2.372 1.589 1.00 0.00 C ATOM 603 CG LEU A 42 6.203 -1.708 0.448 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.534 -0.226 0.370 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.510 -2.396 -0.874 1.00 0.00 C ATOM 0 H LEU A 42 4.703 -2.504 2.590 1.00 0.00 H new ATOM 0 HA LEU A 42 6.185 -4.350 1.303 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.054 -1.660 2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.990 -2.574 1.245 1.00 0.00 H new ATOM 0 HG LEU A 42 5.137 -1.810 0.649 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.975 0.229 -0.447 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.263 0.257 1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.602 -0.101 0.193 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.952 -1.911 -1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.578 -2.325 -1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.221 -3.445 -0.814 1.00 0.00 H new ATOM 617 N LYS A 43 7.631 -3.706 4.213 1.00 0.00 N ATOM 618 CA LYS A 43 8.561 -4.241 5.201 1.00 0.00 C ATOM 619 C LYS A 43 8.335 -5.735 5.406 1.00 0.00 C ATOM 620 O LYS A 43 9.284 -6.494 5.608 1.00 0.00 O ATOM 621 CB LYS A 43 8.403 -3.503 6.532 1.00 0.00 C ATOM 622 CG LYS A 43 8.899 -2.067 6.494 1.00 0.00 C ATOM 623 CD LYS A 43 10.382 -1.981 6.813 1.00 0.00 C ATOM 624 CE LYS A 43 10.859 -0.538 6.858 1.00 0.00 C ATOM 625 NZ LYS A 43 10.568 0.103 8.171 1.00 0.00 N ATOM 0 H LYS A 43 7.203 -2.818 4.475 1.00 0.00 H new ATOM 0 HA LYS A 43 9.574 -4.092 4.828 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.351 -3.508 6.818 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.946 -4.046 7.306 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.713 -1.643 5.507 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.337 -1.468 7.210 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.577 -2.460 7.772 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.949 -2.530 6.061 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.932 -0.504 6.667 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.376 0.029 6.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.909 1.086 8.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.542 0.094 8.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.050 -0.423 8.928 1.00 0.00 H new ATOM 639 N SER A 44 7.074 -6.152 5.353 1.00 0.00 N ATOM 640 CA SER A 44 6.724 -7.556 5.535 1.00 0.00 C ATOM 641 C SER A 44 6.656 -8.278 4.193 1.00 0.00 C ATOM 642 O SER A 44 6.691 -9.506 4.134 1.00 0.00 O ATOM 643 CB SER A 44 5.384 -7.679 6.262 1.00 0.00 C ATOM 644 OG SER A 44 5.559 -7.627 7.668 1.00 0.00 O ATOM 0 H SER A 44 6.277 -5.537 5.185 1.00 0.00 H new ATOM 0 HA SER A 44 7.501 -8.023 6.139 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.720 -6.875 5.945 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.902 -8.617 5.987 1.00 0.00 H new ATOM 0 HG SER A 44 4.688 -7.706 8.109 1.00 0.00 H new ATOM 650 N ASN A 45 6.559 -7.505 3.117 1.00 0.00 N ATOM 651 CA ASN A 45 6.485 -8.069 1.774 1.00 0.00 C ATOM 652 C ASN A 45 7.851 -8.041 1.096 1.00 0.00 C ATOM 653 O ASN A 45 7.955 -7.795 -0.105 1.00 0.00 O ATOM 654 CB ASN A 45 5.468 -7.298 0.929 1.00 0.00 C ATOM 655 CG ASN A 45 4.037 -7.675 1.260 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.536 -8.707 0.814 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.372 -6.838 2.048 1.00 0.00 N ATOM 0 H ASN A 45 6.530 -6.486 3.148 1.00 0.00 H new ATOM 0 HA ASN A 45 6.163 -9.107 1.861 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.605 -6.228 1.087 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.657 -7.491 -0.127 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.406 -7.039 2.306 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.827 -5.994 2.395 1.00 0.00 H new ATOM 664 N ASN A 46 8.897 -8.296 1.875 1.00 0.00 N ATOM 665 CA ASN A 46 10.258 -8.301 1.350 1.00 0.00 C ATOM 666 C ASN A 46 10.461 -7.162 0.355 1.00 0.00 C ATOM 667 O ASN A 46 11.223 -7.290 -0.602 1.00 0.00 O ATOM 668 CB ASN A 46 10.564 -9.641 0.678 1.00 0.00 C ATOM 669 CG ASN A 46 12.046 -9.961 0.673 1.00 0.00 C ATOM 670 OD1 ASN A 46 12.564 -10.571 1.608 1.00 0.00 O ATOM 671 ND2 ASN A 46 12.736 -9.548 -0.384 1.00 0.00 N ATOM 0 H ASN A 46 8.829 -8.502 2.872 1.00 0.00 H new ATOM 0 HA ASN A 46 10.943 -8.157 2.185 1.00 0.00 H new ATOM 0 HB2 ASN A 46 10.026 -10.435 1.195 1.00 0.00 H new ATOM 0 HB3 ASN A 46 10.196 -9.622 -0.348 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.737 -9.733 -0.444 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.265 -9.045 -1.136 1.00 0.00 H new ATOM 678 N MET A 47 9.773 -6.049 0.590 1.00 0.00 N ATOM 679 CA MET A 47 9.880 -4.887 -0.285 1.00 0.00 C ATOM 680 C MET A 47 9.336 -5.202 -1.675 1.00 0.00 C ATOM 681 O MET A 47 9.967 -4.890 -2.684 1.00 0.00 O ATOM 682 CB MET A 47 11.336 -4.430 -0.386 1.00 0.00 C ATOM 683 CG MET A 47 11.976 -4.136 0.961 1.00 0.00 C ATOM 684 SD MET A 47 11.701 -2.439 1.505 1.00 0.00 S ATOM 685 CE MET A 47 10.757 -2.712 3.002 1.00 0.00 C ATOM 0 H MET A 47 9.136 -5.927 1.378 1.00 0.00 H new ATOM 0 HA MET A 47 9.284 -4.083 0.146 1.00 0.00 H new ATOM 0 HB2 MET A 47 11.916 -5.201 -0.894 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.385 -3.534 -1.005 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.575 -4.822 1.707 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.048 -4.324 0.898 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.083 -2.011 3.771 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.697 -2.559 2.797 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.915 -3.732 3.351 1.00 0.00 H new ATOM 695 N ASN A 48 8.160 -5.821 -1.720 1.00 0.00 N ATOM 696 CA ASN A 48 7.532 -6.178 -2.986 1.00 0.00 C ATOM 697 C ASN A 48 6.288 -5.330 -3.235 1.00 0.00 C ATOM 698 O ASN A 48 5.649 -4.856 -2.295 1.00 0.00 O ATOM 699 CB ASN A 48 7.161 -7.662 -2.995 1.00 0.00 C ATOM 700 CG ASN A 48 7.201 -8.260 -4.388 1.00 0.00 C ATOM 701 OD1 ASN A 48 6.487 -7.817 -5.287 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.040 -9.274 -4.572 1.00 0.00 N ATOM 0 H ASN A 48 7.623 -6.085 -0.894 1.00 0.00 H new ATOM 0 HA ASN A 48 8.248 -5.984 -3.785 1.00 0.00 H new ATOM 0 HB2 ASN A 48 7.847 -8.209 -2.348 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.162 -7.786 -2.578 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.111 -9.718 -5.488 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.613 -9.609 -3.797 1.00 0.00 H new ATOM 709 N LEU A 49 5.951 -5.143 -4.506 1.00 0.00 N ATOM 710 CA LEU A 49 4.783 -4.352 -4.880 1.00 0.00 C ATOM 711 C LEU A 49 3.557 -5.243 -5.058 1.00 0.00 C ATOM 712 O LEU A 49 2.475 -4.932 -4.561 1.00 0.00 O ATOM 713 CB LEU A 49 5.058 -3.579 -6.170 1.00 0.00 C ATOM 714 CG LEU A 49 4.330 -2.243 -6.320 1.00 0.00 C ATOM 715 CD1 LEU A 49 4.895 -1.215 -5.351 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.429 -1.739 -7.752 1.00 0.00 C ATOM 0 H LEU A 49 6.470 -5.528 -5.295 1.00 0.00 H new ATOM 0 HA LEU A 49 4.581 -3.644 -4.076 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.130 -3.395 -6.238 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.789 -4.213 -7.014 1.00 0.00 H new ATOM 0 HG LEU A 49 3.277 -2.396 -6.082 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.365 -0.271 -5.472 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.771 -1.572 -4.329 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.955 -1.065 -5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.905 -0.787 -7.840 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.477 -1.602 -8.018 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.976 -2.466 -8.426 1.00 0.00 H new ATOM 728 N ASP A 50 3.736 -6.351 -5.768 1.00 0.00 N ATOM 729 CA ASP A 50 2.646 -7.289 -6.009 1.00 0.00 C ATOM 730 C ASP A 50 2.187 -7.935 -4.705 1.00 0.00 C ATOM 731 O ASP A 50 0.996 -8.176 -4.507 1.00 0.00 O ATOM 732 CB ASP A 50 3.082 -8.367 -7.001 1.00 0.00 C ATOM 733 CG ASP A 50 3.919 -7.807 -8.135 1.00 0.00 C ATOM 734 OD1 ASP A 50 3.333 -7.408 -9.163 1.00 0.00 O ATOM 735 OD2 ASP A 50 5.159 -7.768 -7.994 1.00 0.00 O ATOM 0 H ASP A 50 4.626 -6.622 -6.187 1.00 0.00 H new ATOM 0 HA ASP A 50 1.809 -6.734 -6.433 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.654 -9.131 -6.474 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.199 -8.856 -7.412 1.00 0.00 H new ATOM 740 N GLN A 51 3.139 -8.215 -3.822 1.00 0.00 N ATOM 741 CA GLN A 51 2.832 -8.835 -2.538 1.00 0.00 C ATOM 742 C GLN A 51 2.244 -7.816 -1.568 1.00 0.00 C ATOM 743 O GLN A 51 1.306 -8.117 -0.830 1.00 0.00 O ATOM 744 CB GLN A 51 4.091 -9.462 -1.937 1.00 0.00 C ATOM 745 CG GLN A 51 4.903 -10.272 -2.934 1.00 0.00 C ATOM 746 CD GLN A 51 4.161 -11.496 -3.435 1.00 0.00 C ATOM 747 OE1 GLN A 51 3.085 -11.831 -2.937 1.00 0.00 O ATOM 748 NE2 GLN A 51 4.731 -12.171 -4.426 1.00 0.00 N ATOM 0 H GLN A 51 4.129 -8.023 -3.972 1.00 0.00 H new ATOM 0 HA GLN A 51 2.091 -9.616 -2.708 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.719 -8.672 -1.526 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.805 -10.106 -1.106 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.166 -9.639 -3.782 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.837 -10.584 -2.467 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.623 -11.858 -4.809 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.277 -13.002 -4.804 1.00 0.00 H new ATOM 757 N ALA A 52 2.802 -6.610 -1.574 1.00 0.00 N ATOM 758 CA ALA A 52 2.332 -5.546 -0.696 1.00 0.00 C ATOM 759 C ALA A 52 0.957 -5.046 -1.127 1.00 0.00 C ATOM 760 O ALA A 52 0.025 -4.997 -0.325 1.00 0.00 O ATOM 761 CB ALA A 52 3.331 -4.398 -0.675 1.00 0.00 C ATOM 0 H ALA A 52 3.581 -6.345 -2.178 1.00 0.00 H new ATOM 0 HA ALA A 52 2.243 -5.953 0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.967 -3.611 -0.015 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.293 -4.759 -0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.450 -4.001 -1.683 1.00 0.00 H new ATOM 767 N MET A 53 0.839 -4.674 -2.397 1.00 0.00 N ATOM 768 CA MET A 53 -0.423 -4.178 -2.934 1.00 0.00 C ATOM 769 C MET A 53 -1.576 -5.100 -2.552 1.00 0.00 C ATOM 770 O MET A 53 -2.602 -4.648 -2.043 1.00 0.00 O ATOM 771 CB MET A 53 -0.339 -4.050 -4.456 1.00 0.00 C ATOM 772 CG MET A 53 0.371 -2.790 -4.922 1.00 0.00 C ATOM 773 SD MET A 53 0.761 -2.823 -6.682 1.00 0.00 S ATOM 774 CE MET A 53 -0.833 -3.258 -7.374 1.00 0.00 C ATOM 0 H MET A 53 1.602 -4.706 -3.074 1.00 0.00 H new ATOM 0 HA MET A 53 -0.611 -3.194 -2.504 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.181 -4.920 -4.857 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.347 -4.063 -4.870 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.256 -1.924 -4.709 1.00 0.00 H new ATOM 0 HG3 MET A 53 1.292 -2.665 -4.352 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.836 -3.044 -8.443 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.021 -4.320 -7.216 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.613 -2.675 -6.885 1.00 0.00 H new ATOM 784 N SER A 54 -1.401 -6.394 -2.800 1.00 0.00 N ATOM 785 CA SER A 54 -2.429 -7.378 -2.485 1.00 0.00 C ATOM 786 C SER A 54 -2.705 -7.415 -0.986 1.00 0.00 C ATOM 787 O SER A 54 -3.842 -7.612 -0.557 1.00 0.00 O ATOM 788 CB SER A 54 -2.003 -8.765 -2.972 1.00 0.00 C ATOM 789 OG SER A 54 -1.676 -8.744 -4.350 1.00 0.00 O ATOM 0 H SER A 54 -0.557 -6.785 -3.218 1.00 0.00 H new ATOM 0 HA SER A 54 -3.346 -7.086 -2.998 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.143 -9.108 -2.396 1.00 0.00 H new ATOM 0 HB3 SER A 54 -2.808 -9.478 -2.797 1.00 0.00 H new ATOM 0 HG SER A 54 -0.720 -8.557 -4.457 1.00 0.00 H new ATOM 795 N ALA A 55 -1.656 -7.225 -0.192 1.00 0.00 N ATOM 796 CA ALA A 55 -1.784 -7.234 1.260 1.00 0.00 C ATOM 797 C ALA A 55 -2.665 -6.086 1.740 1.00 0.00 C ATOM 798 O ALA A 55 -3.303 -6.177 2.790 1.00 0.00 O ATOM 799 CB ALA A 55 -0.412 -7.157 1.911 1.00 0.00 C ATOM 0 H ALA A 55 -0.708 -7.063 -0.530 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.260 -8.170 1.553 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.523 -7.165 2.995 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.186 -8.014 1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.085 -6.237 1.604 1.00 0.00 H new ATOM 805 N LEU A 56 -2.696 -5.007 0.967 1.00 0.00 N ATOM 806 CA LEU A 56 -3.500 -3.839 1.314 1.00 0.00 C ATOM 807 C LEU A 56 -4.886 -3.925 0.684 1.00 0.00 C ATOM 808 O LEU A 56 -5.890 -3.601 1.320 1.00 0.00 O ATOM 809 CB LEU A 56 -2.798 -2.559 0.859 1.00 0.00 C ATOM 810 CG LEU A 56 -1.333 -2.413 1.272 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.576 -1.562 0.264 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.229 -1.811 2.666 1.00 0.00 C ATOM 0 H LEU A 56 -2.174 -4.916 0.095 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.615 -3.817 2.398 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.855 -2.504 -0.228 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.352 -1.706 1.251 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.881 -3.405 1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.465 -1.469 0.575 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.621 -2.034 -0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.028 -0.572 0.211 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.179 -1.715 2.943 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.698 -0.827 2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.735 -2.460 3.381 1.00 0.00 H new ATOM 824 N LEU A 57 -4.934 -4.365 -0.569 1.00 0.00 N ATOM 825 CA LEU A 57 -6.198 -4.496 -1.285 1.00 0.00 C ATOM 826 C LEU A 57 -7.030 -5.642 -0.718 1.00 0.00 C ATOM 827 O LEU A 57 -8.194 -5.460 -0.364 1.00 0.00 O ATOM 828 CB LEU A 57 -5.940 -4.726 -2.775 1.00 0.00 C ATOM 829 CG LEU A 57 -5.778 -3.469 -3.631 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.871 -3.746 -4.820 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.135 -2.964 -4.099 1.00 0.00 C ATOM 0 H LEU A 57 -4.113 -4.637 -1.110 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.757 -3.569 -1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.038 -5.330 -2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.765 -5.313 -3.180 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.315 -2.694 -3.020 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.768 -2.840 -5.417 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.890 -4.060 -4.464 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.305 -4.537 -5.432 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.000 -2.069 -4.707 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.625 -3.735 -4.693 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.753 -2.725 -3.233 1.00 0.00 H new ATOM 843 N GLU A 58 -6.422 -6.821 -0.633 1.00 0.00 N ATOM 844 CA GLU A 58 -7.107 -7.996 -0.107 1.00 0.00 C ATOM 845 C GLU A 58 -8.077 -7.608 1.005 1.00 0.00 C ATOM 846 O GLU A 58 -9.186 -8.136 1.090 1.00 0.00 O ATOM 847 CB GLU A 58 -6.092 -9.013 0.419 1.00 0.00 C ATOM 848 CG GLU A 58 -5.317 -8.527 1.633 1.00 0.00 C ATOM 849 CD GLU A 58 -6.078 -8.726 2.929 1.00 0.00 C ATOM 850 OE1 GLU A 58 -6.962 -9.606 2.970 1.00 0.00 O ATOM 851 OE2 GLU A 58 -5.789 -7.999 3.903 1.00 0.00 O ATOM 0 H GLU A 58 -5.458 -6.988 -0.921 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.675 -8.448 -0.920 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.614 -9.935 0.677 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.388 -9.257 -0.377 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.367 -9.058 1.689 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.085 -7.469 1.511 1.00 0.00 H new