USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 344 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 30 MET CE :methyl -114:sc= -3.8 (180deg=-0.233) USER MOD Set 1.2: A 38 SER OG : rot -38:sc= -0.436! USER MOD Set 1.3: A 47 HIS :FLIP no HD1:sc= -3.47 F(o=-9.5,f=-7.7) USER MOD Set 2.1: A 31 CYS SG : rot 180:sc= 0.136 USER MOD Set 2.2: A 34 CYS SG : rot 20:sc= -7.36! USER MOD Single : A 21 LYS NZ :NH3+ -132:sc= -2.97! (180deg=-5.53!) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0679 F(o=-2.4!,f=-0.068) USER MOD Single : A 24 HIS : no HD1:sc= -5.26! C(o=-5.3!,f=-6!) USER MOD Single : A 28 TYR OH : rot 30:sc= -2.58! USER MOD Single : A 29 ASN :FLIP amide:sc= -0.255 F(o=-2,f=-0.25) USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= -0.0777 (180deg=-0.723) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00463 USER MOD Single : A 36 ASN : amide:sc= -1.38! X(o=-1.4!,f=-1.1) USER MOD Single : A 37 ASN : amide:sc= -0.113 K(o=-0.11,f=-0.72) USER MOD Single : A 40 LYS NZ :NH3+ -129:sc= -0.167 (180deg=-1.25!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS :FLIP no HD1:sc= -7.97! C(o=-8.9!,f=-8!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -138:sc= 0.871 (180deg=0.284) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -5.023 2.386 -5.381 1.00 0.00 N ATOM 232 CA ARG A 16 -4.132 1.640 -4.500 1.00 0.00 C ATOM 233 C ARG A 16 -4.373 2.038 -3.045 1.00 0.00 C ATOM 234 O ARG A 16 -3.969 3.116 -2.609 1.00 0.00 O ATOM 235 CB ARG A 16 -2.671 1.906 -4.876 1.00 0.00 C ATOM 236 CG ARG A 16 -2.052 0.634 -5.460 1.00 0.00 C ATOM 237 CD ARG A 16 -0.622 0.926 -5.916 1.00 0.00 C ATOM 238 NE ARG A 16 -0.474 2.344 -6.229 1.00 0.00 N ATOM 239 CZ ARG A 16 0.657 2.992 -5.965 1.00 0.00 C ATOM 240 NH1 ARG A 16 1.660 2.358 -5.420 1.00 0.00 N ATOM 241 NH2 ARG A 16 0.765 4.260 -6.253 1.00 0.00 N ATOM 0 HA ARG A 16 -4.340 0.576 -4.616 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.614 2.717 -5.602 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.111 2.225 -3.997 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.052 -0.159 -4.713 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.648 0.280 -6.301 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.082 0.643 -5.134 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.382 0.325 -6.793 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.251 2.847 -6.658 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.576 1.366 -5.197 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.528 2.854 -5.217 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.018 4.754 -6.681 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.632 4.757 -6.050 1.00 0.00 H new ATOM 255 N ASP A 17 -5.039 1.158 -2.303 1.00 0.00 N ATOM 256 CA ASP A 17 -5.337 1.421 -0.898 1.00 0.00 C ATOM 257 C ASP A 17 -4.238 2.261 -0.258 1.00 0.00 C ATOM 258 O ASP A 17 -3.051 1.973 -0.416 1.00 0.00 O ATOM 259 CB ASP A 17 -5.479 0.099 -0.142 1.00 0.00 C ATOM 260 CG ASP A 17 -6.777 -0.593 -0.543 1.00 0.00 C ATOM 261 OD1 ASP A 17 -7.304 -0.261 -1.592 1.00 0.00 O ATOM 262 OD2 ASP A 17 -7.226 -1.446 0.205 1.00 0.00 O ATOM 0 H ASP A 17 -5.381 0.261 -2.648 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.274 1.976 -0.844 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.629 -0.548 -0.361 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.472 0.282 0.932 1.00 0.00 H new ATOM 267 N TRP A 18 -4.639 3.299 0.471 1.00 0.00 N ATOM 268 CA TRP A 18 -3.678 4.168 1.135 1.00 0.00 C ATOM 269 C TRP A 18 -4.184 4.576 2.514 1.00 0.00 C ATOM 270 O TRP A 18 -5.382 4.515 2.791 1.00 0.00 O ATOM 271 CB TRP A 18 -3.416 5.415 0.290 1.00 0.00 C ATOM 272 CG TRP A 18 -4.564 6.365 0.421 1.00 0.00 C ATOM 273 CD1 TRP A 18 -4.560 7.486 1.178 1.00 0.00 C ATOM 274 CD2 TRP A 18 -5.878 6.302 -0.210 1.00 0.00 C ATOM 275 NE1 TRP A 18 -5.786 8.115 1.052 1.00 0.00 N ATOM 276 CE2 TRP A 18 -6.633 7.424 0.209 1.00 0.00 C ATOM 277 CE3 TRP A 18 -6.481 5.389 -1.093 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -7.939 7.633 -0.235 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -7.796 5.598 -1.543 1.00 0.00 C ATOM 280 CH2 TRP A 18 -8.523 6.718 -1.113 1.00 0.00 C ATOM 0 H TRP A 18 -5.616 3.556 0.615 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.746 3.616 1.253 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.494 5.898 0.613 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.280 5.136 -0.755 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -3.735 7.833 1.782 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.034 8.984 1.525 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -5.931 4.522 -1.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.495 8.497 0.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -8.249 4.892 -2.224 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.534 6.872 -1.461 1.00 0.00 H new ATOM 291 N ARG A 19 -3.259 4.980 3.374 1.00 0.00 N ATOM 292 CA ARG A 19 -3.610 5.385 4.727 1.00 0.00 C ATOM 293 C ARG A 19 -2.788 6.587 5.170 1.00 0.00 C ATOM 294 O ARG A 19 -1.752 6.899 4.582 1.00 0.00 O ATOM 295 CB ARG A 19 -3.382 4.221 5.687 1.00 0.00 C ATOM 296 CG ARG A 19 -3.493 4.714 7.130 1.00 0.00 C ATOM 297 CD ARG A 19 -3.684 3.516 8.058 1.00 0.00 C ATOM 298 NE ARG A 19 -3.321 2.284 7.367 1.00 0.00 N ATOM 299 CZ ARG A 19 -2.930 1.210 8.044 1.00 0.00 C ATOM 300 NH1 ARG A 19 -2.876 1.246 9.347 1.00 0.00 N ATOM 301 NH2 ARG A 19 -2.602 0.120 7.408 1.00 0.00 N ATOM 0 H ARG A 19 -2.263 5.036 3.159 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.662 5.669 4.738 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.116 3.436 5.503 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.398 3.784 5.517 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.595 5.265 7.409 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.332 5.402 7.228 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.070 3.636 8.951 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.721 3.464 8.389 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.368 2.246 6.349 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.134 2.098 9.845 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.576 0.422 9.868 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.645 0.091 6.389 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.302 -0.704 7.929 1.00 0.00 H new ATOM 315 N VAL A 20 -3.267 7.261 6.207 1.00 0.00 N ATOM 316 CA VAL A 20 -2.582 8.433 6.728 1.00 0.00 C ATOM 317 C VAL A 20 -1.933 8.117 8.071 1.00 0.00 C ATOM 318 O VAL A 20 -2.618 7.828 9.052 1.00 0.00 O ATOM 319 CB VAL A 20 -3.582 9.575 6.899 1.00 0.00 C ATOM 320 CG1 VAL A 20 -3.834 10.245 5.547 1.00 0.00 C ATOM 321 CG2 VAL A 20 -4.900 9.021 7.447 1.00 0.00 C ATOM 0 H VAL A 20 -4.125 7.016 6.702 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.804 8.728 6.023 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.177 10.309 7.596 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.548 11.059 5.672 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.896 10.641 5.157 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.238 9.513 4.848 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.614 9.835 7.569 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.303 8.286 6.750 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.722 8.547 8.412 1.00 0.00 H new ATOM 331 N LYS A 21 -0.605 8.163 8.101 1.00 0.00 N ATOM 332 CA LYS A 21 0.135 7.872 9.321 1.00 0.00 C ATOM 333 C LYS A 21 0.941 9.089 9.764 1.00 0.00 C ATOM 334 O LYS A 21 1.949 9.437 9.148 1.00 0.00 O ATOM 335 CB LYS A 21 1.077 6.693 9.078 1.00 0.00 C ATOM 336 CG LYS A 21 1.674 6.229 10.408 1.00 0.00 C ATOM 337 CD LYS A 21 0.980 4.942 10.860 1.00 0.00 C ATOM 338 CE LYS A 21 1.425 3.778 9.970 1.00 0.00 C ATOM 339 NZ LYS A 21 1.270 2.494 10.712 1.00 0.00 N ATOM 0 H LYS A 21 -0.022 8.398 7.297 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.575 7.620 10.109 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.535 5.873 8.606 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.873 6.986 8.393 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.745 6.057 10.298 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.552 7.005 11.164 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.225 4.731 11.901 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.102 5.062 10.805 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.830 3.756 9.057 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.464 3.913 9.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.140 1.932 10.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.093 2.693 11.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.469 1.960 10.318 1.00 0.00 H new ATOM 353 N ASN A 22 0.492 9.730 10.838 1.00 0.00 N ATOM 354 CA ASN A 22 1.177 10.907 11.357 1.00 0.00 C ATOM 355 C ASN A 22 1.296 11.979 10.279 1.00 0.00 C ATOM 356 O ASN A 22 0.302 12.590 9.887 1.00 0.00 O ATOM 357 CB ASN A 22 2.572 10.523 11.855 1.00 0.00 C ATOM 358 CG ASN A 22 2.465 9.747 13.164 1.00 0.00 C ATOM 359 OD1 ASN A 22 1.353 9.129 13.459 1.00 0.00 O flip ATOM 360 ND2 ASN A 22 3.419 9.702 13.941 1.00 0.00 N flip ATOM 0 H ASN A 22 -0.338 9.456 11.363 1.00 0.00 H new ATOM 0 HA ASN A 22 0.593 11.307 12.186 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.081 9.918 11.105 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.174 11.420 12.003 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.288 10.185 13.711 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.341 9.182 14.815 1.00 0.00 H new ATOM 367 N ARG A 23 2.516 12.207 9.807 1.00 0.00 N ATOM 368 CA ARG A 23 2.750 13.213 8.779 1.00 0.00 C ATOM 369 C ARG A 23 3.055 12.553 7.438 1.00 0.00 C ATOM 370 O ARG A 23 3.261 13.234 6.434 1.00 0.00 O ATOM 371 CB ARG A 23 3.919 14.113 9.186 1.00 0.00 C ATOM 372 CG ARG A 23 4.651 13.492 10.377 1.00 0.00 C ATOM 373 CD ARG A 23 6.008 14.176 10.557 1.00 0.00 C ATOM 374 NE ARG A 23 5.829 15.538 11.047 1.00 0.00 N ATOM 375 CZ ARG A 23 6.757 16.124 11.798 1.00 0.00 C ATOM 376 NH1 ARG A 23 7.839 15.472 12.123 1.00 0.00 N ATOM 377 NH2 ARG A 23 6.585 17.348 12.214 1.00 0.00 N ATOM 0 H ARG A 23 3.353 11.713 10.117 1.00 0.00 H new ATOM 0 HA ARG A 23 1.847 13.814 8.675 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.605 14.237 8.348 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.553 15.106 9.448 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.054 13.602 11.282 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.790 12.423 10.215 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.619 13.608 11.258 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.544 14.192 9.608 1.00 0.00 H new ATOM 0 HE ARG A 23 4.979 16.049 10.810 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.973 14.513 11.801 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.551 15.921 12.699 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.738 17.857 11.963 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.298 17.796 12.790 1.00 0.00 H new ATOM 391 N HIS A 24 3.086 11.225 7.429 1.00 0.00 N ATOM 392 CA HIS A 24 3.371 10.489 6.205 1.00 0.00 C ATOM 393 C HIS A 24 2.126 9.782 5.692 1.00 0.00 C ATOM 394 O HIS A 24 1.207 9.479 6.452 1.00 0.00 O ATOM 395 CB HIS A 24 4.456 9.440 6.462 1.00 0.00 C ATOM 396 CG HIS A 24 5.455 9.975 7.451 1.00 0.00 C ATOM 397 ND1 HIS A 24 6.716 10.400 7.069 1.00 0.00 N ATOM 398 CD2 HIS A 24 5.393 10.158 8.811 1.00 0.00 C ATOM 399 CE1 HIS A 24 7.359 10.815 8.176 1.00 0.00 C ATOM 400 NE2 HIS A 24 6.597 10.687 9.267 1.00 0.00 N ATOM 0 H HIS A 24 2.919 10.641 8.248 1.00 0.00 H new ATOM 0 HA HIS A 24 3.711 11.207 5.458 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.006 8.524 6.845 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.956 9.184 5.528 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.540 9.927 9.432 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.367 11.204 8.182 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.845 10.926 10.227 1.00 0.00 H new ATOM 409 N LEU A 25 2.122 9.496 4.398 1.00 0.00 N ATOM 410 CA LEU A 25 1.010 8.791 3.778 1.00 0.00 C ATOM 411 C LEU A 25 1.469 7.394 3.410 1.00 0.00 C ATOM 412 O LEU A 25 2.550 7.224 2.854 1.00 0.00 O ATOM 413 CB LEU A 25 0.549 9.513 2.513 1.00 0.00 C ATOM 414 CG LEU A 25 -0.569 10.499 2.855 1.00 0.00 C ATOM 415 CD1 LEU A 25 -0.379 11.785 2.050 1.00 0.00 C ATOM 416 CD2 LEU A 25 -1.923 9.875 2.506 1.00 0.00 C ATOM 0 H LEU A 25 2.877 9.741 3.757 1.00 0.00 H new ATOM 0 HA LEU A 25 0.177 8.752 4.480 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.387 10.043 2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.195 8.789 1.779 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.537 10.729 3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.176 12.488 2.294 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.585 12.230 2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.411 11.556 0.985 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.721 10.577 2.749 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.954 9.645 1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.059 8.958 3.079 1.00 0.00 H new ATOM 428 N ARG A 26 0.664 6.395 3.725 1.00 0.00 N ATOM 429 CA ARG A 26 1.050 5.030 3.416 1.00 0.00 C ATOM 430 C ARG A 26 0.208 4.469 2.281 1.00 0.00 C ATOM 431 O ARG A 26 -1.019 4.429 2.359 1.00 0.00 O ATOM 432 CB ARG A 26 0.895 4.146 4.653 1.00 0.00 C ATOM 433 CG ARG A 26 1.515 2.775 4.380 1.00 0.00 C ATOM 434 CD ARG A 26 0.689 1.693 5.076 1.00 0.00 C ATOM 435 NE ARG A 26 0.875 1.768 6.521 1.00 0.00 N ATOM 436 CZ ARG A 26 2.039 1.455 7.081 1.00 0.00 C ATOM 437 NH1 ARG A 26 3.042 1.077 6.337 1.00 0.00 N ATOM 438 NH2 ARG A 26 2.177 1.524 8.377 1.00 0.00 N ATOM 0 H ARG A 26 -0.241 6.498 4.184 1.00 0.00 H new ATOM 0 HA ARG A 26 2.094 5.038 3.103 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.381 4.613 5.510 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.160 4.036 4.905 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.549 2.587 3.307 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.543 2.751 4.741 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.366 1.817 4.831 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.987 0.709 4.714 1.00 0.00 H new ATOM 0 HE ARG A 26 0.099 2.066 7.112 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.933 1.021 5.324 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.935 0.837 6.768 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.392 1.818 8.959 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.070 1.284 8.808 1.00 0.00 H new ATOM 452 N ILE A 27 0.886 4.027 1.230 1.00 0.00 N ATOM 453 CA ILE A 27 0.206 3.454 0.082 1.00 0.00 C ATOM 454 C ILE A 27 0.464 1.953 0.037 1.00 0.00 C ATOM 455 O ILE A 27 1.474 1.473 0.546 1.00 0.00 O ATOM 456 CB ILE A 27 0.696 4.119 -1.213 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.357 5.123 -1.697 1.00 0.00 C ATOM 458 CG2 ILE A 27 0.921 3.066 -2.304 1.00 0.00 C ATOM 459 CD1 ILE A 27 0.275 6.079 -2.712 1.00 0.00 C ATOM 0 H ILE A 27 1.903 4.055 1.151 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.866 3.631 0.174 1.00 0.00 H new ATOM 0 HB ILE A 27 1.638 4.629 -1.011 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.195 4.595 -2.152 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.755 5.685 -0.852 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.268 3.554 -3.215 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.670 2.349 -1.969 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.015 2.545 -2.506 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.474 6.792 -3.055 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.099 6.616 -2.242 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.651 5.510 -3.562 1.00 0.00 H new ATOM 471 N TYR A 28 -0.453 1.221 -0.571 1.00 0.00 N ATOM 472 CA TYR A 28 -0.315 -0.227 -0.671 1.00 0.00 C ATOM 473 C TYR A 28 -0.108 -0.644 -2.121 1.00 0.00 C ATOM 474 O TYR A 28 -0.585 0.020 -3.042 1.00 0.00 O ATOM 475 CB TYR A 28 -1.562 -0.909 -0.113 1.00 0.00 C ATOM 476 CG TYR A 28 -1.542 -0.832 1.394 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.495 -1.421 2.111 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.569 -0.166 2.074 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.475 -1.348 3.509 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.550 -0.092 3.472 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.502 -0.683 4.190 1.00 0.00 C ATOM 482 OH TYR A 28 -1.481 -0.609 5.567 1.00 0.00 O ATOM 0 H TYR A 28 -1.297 1.599 -1.001 1.00 0.00 H new ATOM 0 HA TYR A 28 0.555 -0.533 -0.090 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.459 -0.426 -0.501 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.596 -1.950 -0.435 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.298 -1.932 1.586 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.376 0.291 1.520 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.332 -1.805 4.062 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.343 0.420 3.997 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.553 -0.612 5.881 1.00 0.00 H new ATOM 492 N ASN A 29 0.609 -1.743 -2.321 1.00 0.00 N ATOM 493 CA ASN A 29 0.874 -2.231 -3.669 1.00 0.00 C ATOM 494 C ASN A 29 -0.366 -2.894 -4.254 1.00 0.00 C ATOM 495 O ASN A 29 -0.426 -3.172 -5.451 1.00 0.00 O ATOM 496 CB ASN A 29 2.027 -3.236 -3.647 1.00 0.00 C ATOM 497 CG ASN A 29 3.357 -2.503 -3.515 1.00 0.00 C ATOM 498 OD1 ASN A 29 3.371 -1.273 -3.080 1.00 0.00 O flip ATOM 499 ND2 ASN A 29 4.410 -3.064 -3.816 1.00 0.00 N flip ATOM 0 H ASN A 29 1.014 -2.309 -1.575 1.00 0.00 H new ATOM 0 HA ASN A 29 1.146 -1.379 -4.293 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.900 -3.929 -2.815 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.019 -3.830 -4.561 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.396 -4.026 -4.156 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.296 -2.567 -3.726 1.00 0.00 H new ATOM 506 N MET A 30 -1.352 -3.148 -3.402 1.00 0.00 N ATOM 507 CA MET A 30 -2.583 -3.785 -3.849 1.00 0.00 C ATOM 508 C MET A 30 -3.783 -3.251 -3.075 1.00 0.00 C ATOM 509 O MET A 30 -3.690 -2.973 -1.881 1.00 0.00 O ATOM 510 CB MET A 30 -2.482 -5.300 -3.666 1.00 0.00 C ATOM 511 CG MET A 30 -1.316 -5.834 -4.502 1.00 0.00 C ATOM 512 SD MET A 30 -1.124 -7.609 -4.212 1.00 0.00 S ATOM 513 CE MET A 30 -0.143 -7.487 -2.697 1.00 0.00 C ATOM 0 H MET A 30 -1.324 -2.925 -2.407 1.00 0.00 H new ATOM 0 HA MET A 30 -2.723 -3.556 -4.905 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.331 -5.541 -2.614 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.413 -5.778 -3.972 1.00 0.00 H new ATOM 0 HG2 MET A 30 -1.498 -5.646 -5.560 1.00 0.00 H new ATOM 0 HG3 MET A 30 -0.397 -5.311 -4.239 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.858 -7.877 -2.879 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.075 -6.443 -2.391 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.620 -8.067 -1.907 1.00 0.00 H new ATOM 523 N CYS A 31 -4.907 -3.109 -3.767 1.00 0.00 N ATOM 524 CA CYS A 31 -6.125 -2.607 -3.140 1.00 0.00 C ATOM 525 C CYS A 31 -6.613 -3.570 -2.061 1.00 0.00 C ATOM 526 O CYS A 31 -6.090 -4.674 -1.917 1.00 0.00 O ATOM 527 CB CYS A 31 -7.219 -2.424 -4.196 1.00 0.00 C ATOM 528 SG CYS A 31 -6.477 -1.849 -5.744 1.00 0.00 S ATOM 0 H CYS A 31 -5.001 -3.333 -4.758 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.901 -1.646 -2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.742 -3.366 -4.359 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.960 -1.705 -3.846 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.406 -1.696 -6.640 1.00 0.00 H new ATOM 533 N LYS A 32 -7.619 -3.139 -1.305 1.00 0.00 N ATOM 534 CA LYS A 32 -8.178 -3.962 -0.235 1.00 0.00 C ATOM 535 C LYS A 32 -8.617 -5.324 -0.762 1.00 0.00 C ATOM 536 O LYS A 32 -8.319 -6.359 -0.167 1.00 0.00 O ATOM 537 CB LYS A 32 -9.384 -3.255 0.384 1.00 0.00 C ATOM 538 CG LYS A 32 -9.361 -3.434 1.903 1.00 0.00 C ATOM 539 CD LYS A 32 -10.684 -2.940 2.493 1.00 0.00 C ATOM 540 CE LYS A 32 -10.635 -3.044 4.018 1.00 0.00 C ATOM 541 NZ LYS A 32 -10.311 -4.444 4.408 1.00 0.00 N ATOM 0 H LYS A 32 -8.063 -2.227 -1.412 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.403 -4.110 0.517 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.365 -2.195 0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.308 -3.663 -0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.207 -4.483 2.154 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.528 -2.878 2.333 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.864 -1.907 2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.512 -3.533 2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.885 -2.361 4.416 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.593 -2.748 4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.571 -4.596 5.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.844 -5.104 3.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.292 -4.611 4.287 1.00 0.00 H new ATOM 555 N THR A 33 -9.335 -5.310 -1.877 1.00 0.00 N ATOM 556 CA THR A 33 -9.828 -6.542 -2.480 1.00 0.00 C ATOM 557 C THR A 33 -8.668 -7.439 -2.889 1.00 0.00 C ATOM 558 O THR A 33 -8.480 -8.523 -2.337 1.00 0.00 O ATOM 559 CB THR A 33 -10.680 -6.208 -3.707 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.564 -5.141 -3.389 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.489 -7.437 -4.119 1.00 0.00 C ATOM 0 H THR A 33 -9.589 -4.461 -2.382 1.00 0.00 H new ATOM 0 HA THR A 33 -10.435 -7.072 -1.746 1.00 0.00 H new ATOM 0 HB THR A 33 -10.031 -5.911 -4.531 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.110 -4.924 -4.173 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.095 -7.197 -4.993 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.810 -8.255 -4.361 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.139 -7.737 -3.297 1.00 0.00 H new ATOM 569 N CYS A 34 -7.893 -6.975 -3.858 1.00 0.00 N ATOM 570 CA CYS A 34 -6.750 -7.732 -4.342 1.00 0.00 C ATOM 571 C CYS A 34 -5.765 -8.003 -3.213 1.00 0.00 C ATOM 572 O CYS A 34 -5.042 -8.998 -3.236 1.00 0.00 O ATOM 573 CB CYS A 34 -6.047 -6.958 -5.455 1.00 0.00 C ATOM 574 SG CYS A 34 -5.722 -5.268 -4.899 1.00 0.00 S ATOM 0 H CYS A 34 -8.035 -6.079 -4.324 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.110 -8.685 -4.730 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.112 -7.451 -5.721 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.667 -6.945 -6.351 1.00 0.00 H new ATOM 0 HG CYS A 34 -5.760 -5.224 -3.600 1.00 0.00 H new ATOM 579 N PHE A 35 -5.739 -7.114 -2.225 1.00 0.00 N ATOM 580 CA PHE A 35 -4.828 -7.279 -1.098 1.00 0.00 C ATOM 581 C PHE A 35 -5.101 -8.605 -0.415 1.00 0.00 C ATOM 582 O PHE A 35 -4.189 -9.392 -0.175 1.00 0.00 O ATOM 583 CB PHE A 35 -5.004 -6.140 -0.091 1.00 0.00 C ATOM 584 CG PHE A 35 -4.359 -6.533 1.218 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.034 -6.986 1.235 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.085 -6.447 2.413 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.435 -7.353 2.446 1.00 0.00 C ATOM 588 CE2 PHE A 35 -4.485 -6.815 3.624 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.160 -7.268 3.640 1.00 0.00 C ATOM 0 H PHE A 35 -6.329 -6.283 -2.181 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.804 -7.260 -1.472 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.550 -5.226 -0.474 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.063 -5.931 0.059 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.474 -7.052 0.314 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.107 -6.097 2.401 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.413 -7.702 2.459 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.044 -6.749 4.546 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.698 -7.552 4.574 1.00 0.00 H new ATOM 599 N ASN A 36 -6.372 -8.845 -0.127 1.00 0.00 N ATOM 600 CA ASN A 36 -6.788 -10.082 0.505 1.00 0.00 C ATOM 601 C ASN A 36 -6.545 -11.240 -0.446 1.00 0.00 C ATOM 602 O ASN A 36 -6.055 -12.300 -0.059 1.00 0.00 O ATOM 603 CB ASN A 36 -8.275 -10.009 0.842 1.00 0.00 C ATOM 604 CG ASN A 36 -8.502 -9.032 1.991 1.00 0.00 C ATOM 605 OD1 ASN A 36 -8.994 -9.423 3.050 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.170 -7.779 1.843 1.00 0.00 N ATOM 0 H ASN A 36 -7.133 -8.195 -0.323 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.215 -10.232 1.420 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.840 -9.690 -0.034 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.643 -10.998 1.116 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.318 -7.119 2.606 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.763 -7.460 0.964 1.00 0.00 H new ATOM 613 N ASN A 37 -6.897 -11.012 -1.704 1.00 0.00 N ATOM 614 CA ASN A 37 -6.721 -12.020 -2.737 1.00 0.00 C ATOM 615 C ASN A 37 -5.243 -12.257 -2.989 1.00 0.00 C ATOM 616 O ASN A 37 -4.825 -13.363 -3.333 1.00 0.00 O ATOM 617 CB ASN A 37 -7.405 -11.570 -4.027 1.00 0.00 C ATOM 618 CG ASN A 37 -8.322 -12.675 -4.543 1.00 0.00 C ATOM 619 OD1 ASN A 37 -8.017 -13.858 -4.386 1.00 0.00 O ATOM 620 ND2 ASN A 37 -9.434 -12.360 -5.147 1.00 0.00 N ATOM 0 H ASN A 37 -7.306 -10.137 -2.032 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.175 -12.952 -2.401 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.981 -10.663 -3.846 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.656 -11.326 -4.780 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.053 -13.094 -5.491 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.684 -11.380 -5.276 1.00 0.00 H new ATOM 627 N SER A 38 -4.456 -11.209 -2.805 1.00 0.00 N ATOM 628 CA SER A 38 -3.021 -11.309 -3.003 1.00 0.00 C ATOM 629 C SER A 38 -2.441 -12.260 -1.979 1.00 0.00 C ATOM 630 O SER A 38 -1.454 -12.947 -2.240 1.00 0.00 O ATOM 631 CB SER A 38 -2.365 -9.941 -2.865 1.00 0.00 C ATOM 632 OG SER A 38 -2.417 -9.529 -1.507 1.00 0.00 O ATOM 0 H SER A 38 -4.785 -10.286 -2.521 1.00 0.00 H new ATOM 0 HA SER A 38 -2.827 -11.685 -4.008 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.330 -9.986 -3.204 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.876 -9.215 -3.497 1.00 0.00 H new ATOM 0 HG SER A 38 -3.270 -9.808 -1.113 1.00 0.00 H new ATOM 638 N ILE A 39 -3.079 -12.327 -0.818 1.00 0.00 N ATOM 639 CA ILE A 39 -2.612 -13.242 0.208 1.00 0.00 C ATOM 640 C ILE A 39 -2.817 -14.645 -0.314 1.00 0.00 C ATOM 641 O ILE A 39 -2.024 -15.552 -0.067 1.00 0.00 O ATOM 642 CB ILE A 39 -3.383 -13.051 1.520 1.00 0.00 C ATOM 643 CG1 ILE A 39 -3.727 -11.575 1.704 1.00 0.00 C ATOM 644 CG2 ILE A 39 -2.518 -13.517 2.692 1.00 0.00 C ATOM 645 CD1 ILE A 39 -4.437 -11.375 3.045 1.00 0.00 C ATOM 0 H ILE A 39 -3.899 -11.774 -0.569 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.561 -13.052 0.423 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.302 -13.637 1.486 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.819 -10.973 1.669 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.366 -11.236 0.889 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.065 -13.381 3.625 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.272 -14.571 2.566 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.600 -12.931 2.722 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.681 -10.321 3.174 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.354 -11.965 3.063 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.782 -11.697 3.855 1.00 0.00 H new ATOM 657 N LYS A 40 -3.890 -14.787 -1.077 1.00 0.00 N ATOM 658 CA LYS A 40 -4.226 -16.053 -1.697 1.00 0.00 C ATOM 659 C LYS A 40 -3.371 -16.258 -2.936 1.00 0.00 C ATOM 660 O LYS A 40 -2.521 -17.147 -2.995 1.00 0.00 O ATOM 661 CB LYS A 40 -5.703 -16.057 -2.094 1.00 0.00 C ATOM 662 CG LYS A 40 -6.481 -17.015 -1.187 1.00 0.00 C ATOM 663 CD LYS A 40 -6.310 -18.450 -1.692 1.00 0.00 C ATOM 664 CE LYS A 40 -7.314 -18.723 -2.814 1.00 0.00 C ATOM 665 NZ LYS A 40 -8.700 -18.577 -2.288 1.00 0.00 N ATOM 0 H LYS A 40 -4.546 -14.033 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.039 -16.859 -0.988 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.114 -15.051 -2.013 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.808 -16.361 -3.135 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.121 -16.934 -0.161 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.537 -16.745 -1.177 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.293 -18.599 -2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.463 -19.154 -0.874 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.152 -18.029 -3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.168 -19.728 -3.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.256 -19.420 -2.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.670 -18.475 -1.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.143 -17.734 -2.706 1.00 0.00 H new ATOM 679 N SER A 41 -3.622 -15.407 -3.923 1.00 0.00 N ATOM 680 CA SER A 41 -2.904 -15.453 -5.185 1.00 0.00 C ATOM 681 C SER A 41 -1.446 -15.061 -4.999 1.00 0.00 C ATOM 682 O SER A 41 -0.538 -15.775 -5.426 1.00 0.00 O ATOM 683 CB SER A 41 -3.561 -14.505 -6.187 1.00 0.00 C ATOM 684 OG SER A 41 -4.821 -15.033 -6.579 1.00 0.00 O ATOM 0 H SER A 41 -4.325 -14.670 -3.870 1.00 0.00 H new ATOM 0 HA SER A 41 -2.942 -16.475 -5.562 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.690 -13.519 -5.741 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.920 -14.379 -7.059 1.00 0.00 H new ATOM 0 HG SER A 41 -5.245 -14.425 -7.221 1.00 0.00 H new ATOM 690 N GLY A 42 -1.228 -13.916 -4.364 1.00 0.00 N ATOM 691 CA GLY A 42 0.127 -13.432 -4.134 1.00 0.00 C ATOM 692 C GLY A 42 0.874 -14.367 -3.199 1.00 0.00 C ATOM 693 O GLY A 42 1.964 -14.838 -3.518 1.00 0.00 O ATOM 0 H GLY A 42 -1.965 -13.310 -4.002 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.658 -13.356 -5.083 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.094 -12.430 -3.706 1.00 0.00 H new ATOM 697 N ASP A 43 0.264 -14.636 -2.052 1.00 0.00 N ATOM 698 CA ASP A 43 0.856 -15.527 -1.057 1.00 0.00 C ATOM 699 C ASP A 43 2.287 -15.110 -0.716 1.00 0.00 C ATOM 700 O ASP A 43 2.575 -14.719 0.414 1.00 0.00 O ATOM 701 CB ASP A 43 0.861 -16.956 -1.592 1.00 0.00 C ATOM 702 CG ASP A 43 1.397 -17.911 -0.531 1.00 0.00 C ATOM 703 OD1 ASP A 43 1.854 -17.431 0.494 1.00 0.00 O ATOM 704 OD2 ASP A 43 1.340 -19.109 -0.756 1.00 0.00 O ATOM 0 H ASP A 43 -0.642 -14.250 -1.785 1.00 0.00 H new ATOM 0 HA ASP A 43 0.256 -15.466 -0.149 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.149 -17.249 -1.879 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.477 -17.014 -2.489 1.00 0.00 H new ATOM 756 N HIS A 47 3.728 -8.654 1.175 1.00 0.00 N ATOM 757 CA HIS A 47 3.830 -7.694 0.076 1.00 0.00 C ATOM 758 C HIS A 47 4.631 -6.466 0.489 1.00 0.00 C ATOM 759 O HIS A 47 5.565 -6.568 1.285 1.00 0.00 O ATOM 760 CB HIS A 47 2.444 -7.291 -0.391 1.00 0.00 C ATOM 761 CG HIS A 47 1.564 -8.507 -0.434 1.00 0.00 C ATOM 762 ND1 HIS A 47 1.658 -9.681 -1.140 1.00 0.00 N flip ATOM 763 CD2 HIS A 47 0.413 -8.614 0.329 1.00 0.00 C flip ATOM 764 CE1 HIS A 47 0.584 -10.506 -0.821 1.00 0.00 C flip ATOM 765 NE2 HIS A 47 -0.134 -9.816 0.068 1.00 0.00 N flip ATOM 0 HA HIS A 47 4.358 -8.173 -0.748 1.00 0.00 H new ATOM 0 HB2 HIS A 47 2.022 -6.546 0.284 1.00 0.00 H new ATOM 0 HB3 HIS A 47 2.499 -6.832 -1.378 1.00 0.00 H new ATOM 0 HD2 HIS A 47 0.025 -7.870 1.009 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.376 -11.492 -1.209 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -0.993 -10.158 0.498 1.00 0.00 H new ATOM 774 N GLY A 48 4.285 -5.309 -0.068 1.00 0.00 N ATOM 775 CA GLY A 48 5.015 -4.090 0.252 1.00 0.00 C ATOM 776 C GLY A 48 4.143 -2.850 0.117 1.00 0.00 C ATOM 777 O GLY A 48 3.132 -2.852 -0.585 1.00 0.00 O ATOM 0 H GLY A 48 3.518 -5.191 -0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.399 -4.154 1.270 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.877 -4.000 -0.408 1.00 0.00 H new ATOM 781 N HIS A 49 4.556 -1.788 0.798 1.00 0.00 N ATOM 782 CA HIS A 49 3.822 -0.529 0.769 1.00 0.00 C ATOM 783 C HIS A 49 4.770 0.645 0.544 1.00 0.00 C ATOM 784 O HIS A 49 5.978 0.530 0.741 1.00 0.00 O ATOM 785 CB HIS A 49 3.065 -0.332 2.083 1.00 0.00 C ATOM 786 CG HIS A 49 3.980 -0.638 3.238 1.00 0.00 C ATOM 787 ND1 HIS A 49 4.492 0.155 4.233 1.00 0.00 N flip ATOM 788 CD2 HIS A 49 4.486 -1.907 3.466 1.00 0.00 C flip ATOM 789 CE1 HIS A 49 5.303 -0.607 5.068 1.00 0.00 C flip ATOM 790 NE2 HIS A 49 5.266 -1.842 4.561 1.00 0.00 N flip ATOM 0 H HIS A 49 5.395 -1.774 1.377 1.00 0.00 H new ATOM 0 HA HIS A 49 3.111 -0.568 -0.057 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.700 0.693 2.155 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.192 -0.984 2.114 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.290 -2.788 2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 49 5.846 -0.272 5.939 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.767 -2.638 4.955 1.00 0.00 H new ATOM 799 N VAL A 50 4.203 1.771 0.122 1.00 0.00 N ATOM 800 CA VAL A 50 4.990 2.971 -0.140 1.00 0.00 C ATOM 801 C VAL A 50 4.600 4.088 0.830 1.00 0.00 C ATOM 802 O VAL A 50 3.418 4.318 1.082 1.00 0.00 O ATOM 803 CB VAL A 50 4.756 3.418 -1.591 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.611 4.941 -1.663 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.943 2.985 -2.454 1.00 0.00 C ATOM 0 H VAL A 50 3.203 1.877 -0.046 1.00 0.00 H new ATOM 0 HA VAL A 50 6.047 2.749 0.006 1.00 0.00 H new ATOM 0 HB VAL A 50 3.840 2.956 -1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.446 5.242 -2.697 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.763 5.255 -1.054 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.521 5.411 -1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.779 3.301 -3.484 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.856 3.445 -2.074 1.00 0.00 H new ATOM 0 HG23 VAL A 50 6.042 1.900 -2.419 1.00 0.00 H new ATOM 815 N ASP A 51 5.602 4.786 1.364 1.00 0.00 N ATOM 816 CA ASP A 51 5.343 5.883 2.293 1.00 0.00 C ATOM 817 C ASP A 51 5.870 7.198 1.730 1.00 0.00 C ATOM 818 O ASP A 51 6.903 7.228 1.061 1.00 0.00 O ATOM 819 CB ASP A 51 6.008 5.606 3.645 1.00 0.00 C ATOM 820 CG ASP A 51 5.711 4.180 4.094 1.00 0.00 C ATOM 821 OD1 ASP A 51 4.716 3.634 3.646 1.00 0.00 O ATOM 822 OD2 ASP A 51 6.483 3.655 4.879 1.00 0.00 O ATOM 0 H ASP A 51 6.589 4.614 1.172 1.00 0.00 H new ATOM 0 HA ASP A 51 4.265 5.961 2.431 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.085 5.753 3.566 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.643 6.313 4.390 1.00 0.00 H new ATOM 827 N TRP A 52 5.157 8.286 2.009 1.00 0.00 N ATOM 828 CA TRP A 52 5.563 9.602 1.528 1.00 0.00 C ATOM 829 C TRP A 52 5.889 10.517 2.705 1.00 0.00 C ATOM 830 O TRP A 52 5.231 10.461 3.743 1.00 0.00 O ATOM 831 CB TRP A 52 4.439 10.223 0.691 1.00 0.00 C ATOM 832 CG TRP A 52 4.902 10.414 -0.719 1.00 0.00 C ATOM 833 CD1 TRP A 52 5.083 9.420 -1.619 1.00 0.00 C ATOM 834 CD2 TRP A 52 5.241 11.653 -1.404 1.00 0.00 C ATOM 835 NE1 TRP A 52 5.515 9.971 -2.812 1.00 0.00 N ATOM 836 CE2 TRP A 52 5.626 11.345 -2.729 1.00 0.00 C ATOM 837 CE3 TRP A 52 5.250 13.003 -1.007 1.00 0.00 C ATOM 838 CZ2 TRP A 52 6.009 12.340 -3.630 1.00 0.00 C ATOM 839 CZ3 TRP A 52 5.634 14.006 -1.910 1.00 0.00 C ATOM 840 CH2 TRP A 52 6.012 13.676 -3.220 1.00 0.00 C ATOM 0 H TRP A 52 4.300 8.282 2.562 1.00 0.00 H new ATOM 0 HA TRP A 52 6.453 9.488 0.909 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.560 9.578 0.711 1.00 0.00 H new ATOM 0 HB3 TRP A 52 4.142 11.181 1.118 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.917 8.369 -1.436 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.726 9.429 -3.650 1.00 0.00 H new ATOM 0 HE3 TRP A 52 4.960 13.269 -0.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.301 12.079 -4.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 5.639 15.039 -1.594 1.00 0.00 H new ATOM 0 HH2 TRP A 52 6.305 14.453 -3.911 1.00 0.00 H new ATOM 851 N LEU A 53 6.779 11.381 2.754 1.00 0.00 N ATOM 852 CA LEU A 53 7.167 12.292 3.824 1.00 0.00 C ATOM 853 C LEU A 53 6.860 13.738 3.445 1.00 0.00 C ATOM 854 O LEU A 53 7.754 14.506 3.092 1.00 0.00 O ATOM 855 CB LEU A 53 8.659 12.144 4.112 1.00 0.00 C ATOM 856 CG LEU A 53 8.895 12.152 5.623 1.00 0.00 C ATOM 857 CD1 LEU A 53 10.353 11.795 5.911 1.00 0.00 C ATOM 858 CD2 LEU A 53 8.593 13.544 6.178 1.00 0.00 C ATOM 0 H LEU A 53 7.375 11.527 1.939 1.00 0.00 H new ATOM 0 HA LEU A 53 6.594 12.038 4.716 1.00 0.00 H new ATOM 0 HB2 LEU A 53 9.032 11.215 3.681 1.00 0.00 H new ATOM 0 HB3 LEU A 53 9.212 12.958 3.643 1.00 0.00 H new ATOM 0 HG LEU A 53 8.240 11.421 6.098 1.00 0.00 H new ATOM 0 HD11 LEU A 53 10.523 11.800 6.988 1.00 0.00 H new ATOM 0 HD12 LEU A 53 10.570 10.803 5.514 1.00 0.00 H new ATOM 0 HD13 LEU A 53 11.007 12.527 5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 53 8.761 13.551 7.255 1.00 0.00 H new ATOM 0 HD22 LEU A 53 9.248 14.275 5.704 1.00 0.00 H new ATOM 0 HD23 LEU A 53 7.554 13.801 5.971 1.00 0.00 H new ATOM 870 N MET A 54 5.711 14.067 3.332 1.00 0.00 N ATOM 871 CA MET A 54 5.240 15.404 3.024 1.00 0.00 C ATOM 872 C MET A 54 6.211 16.104 2.101 1.00 0.00 C ATOM 873 O MET A 54 6.451 17.302 2.244 1.00 0.00 O ATOM 874 CB MET A 54 5.077 16.205 4.316 1.00 0.00 C ATOM 875 CG MET A 54 6.440 16.385 4.988 1.00 0.00 C ATOM 876 SD MET A 54 6.753 18.147 5.257 1.00 0.00 S ATOM 877 CE MET A 54 8.053 17.956 6.501 1.00 0.00 C ATOM 0 H MET A 54 4.947 13.402 3.449 1.00 0.00 H new ATOM 0 HA MET A 54 4.275 15.331 2.523 1.00 0.00 H new ATOM 0 HB2 MET A 54 4.637 17.178 4.099 1.00 0.00 H new ATOM 0 HB3 MET A 54 4.394 15.690 4.991 1.00 0.00 H new ATOM 0 HG2 MET A 54 6.462 15.852 5.938 1.00 0.00 H new ATOM 0 HG3 MET A 54 7.224 15.957 4.364 1.00 0.00 H new ATOM 0 HE1 MET A 54 8.401 18.939 6.817 1.00 0.00 H new ATOM 0 HE2 MET A 54 7.657 17.418 7.362 1.00 0.00 H new ATOM 0 HE3 MET A 54 8.885 17.396 6.075 1.00 0.00 H new ATOM 887 N TYR A 55 6.767 15.337 1.160 1.00 0.00 N ATOM 888 CA TYR A 55 7.726 15.876 0.205 1.00 0.00 C ATOM 889 C TYR A 55 8.650 14.779 -0.330 1.00 0.00 C ATOM 890 O TYR A 55 9.050 14.812 -1.493 1.00 0.00 O ATOM 891 CB TYR A 55 8.572 16.962 0.870 1.00 0.00 C ATOM 892 CG TYR A 55 8.120 18.335 0.409 1.00 0.00 C ATOM 893 CD1 TYR A 55 6.764 18.594 0.134 1.00 0.00 C ATOM 894 CD2 TYR A 55 9.067 19.357 0.262 1.00 0.00 C ATOM 895 CE1 TYR A 55 6.369 19.869 -0.289 1.00 0.00 C ATOM 896 CE2 TYR A 55 8.667 20.631 -0.160 1.00 0.00 C ATOM 897 CZ TYR A 55 7.318 20.887 -0.436 1.00 0.00 C ATOM 898 OH TYR A 55 6.925 22.144 -0.850 1.00 0.00 O ATOM 0 H TYR A 55 6.567 14.344 1.043 1.00 0.00 H new ATOM 0 HA TYR A 55 7.165 16.299 -0.628 1.00 0.00 H new ATOM 0 HB2 TYR A 55 8.485 16.888 1.954 1.00 0.00 H new ATOM 0 HB3 TYR A 55 9.624 16.816 0.624 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.030 17.811 0.249 1.00 0.00 H new ATOM 0 HD2 TYR A 55 10.108 19.162 0.475 1.00 0.00 H new ATOM 0 HE1 TYR A 55 5.329 20.067 -0.502 1.00 0.00 H new ATOM 0 HE2 TYR A 55 9.399 21.417 -0.273 1.00 0.00 H new ATOM 0 HH TYR A 55 7.708 22.732 -0.899 1.00 0.00 H new ATOM 908 N THR A 56 9.133 13.796 0.316 1.00 0.00 N ATOM 909 CA THR A 56 10.021 12.714 -0.101 1.00 0.00 C ATOM 910 C THR A 56 9.259 11.397 -0.219 1.00 0.00 C ATOM 911 O THR A 56 8.192 11.229 0.369 1.00 0.00 O ATOM 912 CB THR A 56 11.162 12.553 0.908 1.00 0.00 C ATOM 913 OG1 THR A 56 11.595 13.836 1.335 1.00 0.00 O ATOM 914 CG2 THR A 56 12.327 11.812 0.251 1.00 0.00 C ATOM 0 H THR A 56 8.896 13.689 1.302 1.00 0.00 H new ATOM 0 HA THR A 56 10.430 12.970 -1.079 1.00 0.00 H new ATOM 0 HB THR A 56 10.811 11.981 1.767 1.00 0.00 H new ATOM 0 HG1 THR A 56 12.324 13.737 1.982 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.138 11.698 0.970 1.00 0.00 H new ATOM 0 HG22 THR A 56 11.993 10.828 -0.078 1.00 0.00 H new ATOM 0 HG23 THR A 56 12.682 12.381 -0.609 1.00 0.00 H new ATOM 922 N ASP A 57 9.693 10.494 -0.775 1.00 0.00 N ATOM 923 CA ASP A 57 9.068 9.192 -0.968 1.00 0.00 C ATOM 924 C ASP A 57 9.913 8.091 -0.337 1.00 0.00 C ATOM 925 O ASP A 57 11.143 8.157 -0.342 1.00 0.00 O ATOM 926 CB ASP A 57 8.898 8.910 -2.462 1.00 0.00 C ATOM 927 CG ASP A 57 8.579 7.436 -2.679 1.00 0.00 C ATOM 928 OD1 ASP A 57 9.512 6.658 -2.794 1.00 0.00 O ATOM 929 OD2 ASP A 57 7.406 7.106 -2.729 1.00 0.00 O ATOM 0 H ASP A 57 10.616 10.537 -1.208 1.00 0.00 H new ATOM 0 HA ASP A 57 8.091 9.206 -0.486 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.097 9.528 -2.869 1.00 0.00 H new ATOM 0 HB3 ASP A 57 9.809 9.176 -2.997 1.00 0.00 H new ATOM 934 N ALA A 58 9.244 7.080 0.205 1.00 0.00 N ATOM 935 CA ALA A 58 9.941 5.967 0.838 1.00 0.00 C ATOM 936 C ALA A 58 9.307 4.642 0.430 1.00 0.00 C ATOM 937 O ALA A 58 8.165 4.604 -0.026 1.00 0.00 O ATOM 938 CB ALA A 58 9.893 6.115 2.360 1.00 0.00 C ATOM 0 H ALA A 58 8.227 7.008 0.219 1.00 0.00 H new ATOM 0 HA ALA A 58 10.980 5.977 0.509 1.00 0.00 H new ATOM 0 HB1 ALA A 58 10.416 5.279 2.824 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.373 7.049 2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.855 6.122 2.692 1.00 0.00 H new ATOM 944 N LYS A 59 10.055 3.558 0.597 1.00 0.00 N ATOM 945 CA LYS A 59 9.558 2.236 0.243 1.00 0.00 C ATOM 946 C LYS A 59 9.900 1.235 1.334 1.00 0.00 C ATOM 947 O LYS A 59 10.963 1.316 1.950 1.00 0.00 O ATOM 948 CB LYS A 59 10.183 1.770 -1.073 1.00 0.00 C ATOM 949 CG LYS A 59 9.401 2.354 -2.250 1.00 0.00 C ATOM 950 CD LYS A 59 10.381 2.867 -3.307 1.00 0.00 C ATOM 951 CE LYS A 59 11.261 3.962 -2.702 1.00 0.00 C ATOM 952 NZ LYS A 59 11.293 5.137 -3.618 1.00 0.00 N ATOM 0 H LYS A 59 11.003 3.569 0.973 1.00 0.00 H new ATOM 0 HA LYS A 59 8.475 2.298 0.131 1.00 0.00 H new ATOM 0 HB2 LYS A 59 11.225 2.086 -1.124 1.00 0.00 H new ATOM 0 HB3 LYS A 59 10.177 0.681 -1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.749 1.594 -2.681 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.760 3.166 -1.908 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.001 2.048 -3.671 1.00 0.00 H new ATOM 0 HD3 LYS A 59 9.834 3.258 -4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 59 10.873 4.258 -1.727 1.00 0.00 H new ATOM 0 HE3 LYS A 59 12.271 3.585 -2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.263 5.509 -3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.980 4.847 -4.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 10.659 5.877 -3.256 1.00 0.00 H new ATOM 966 N GLU A 60 9.004 0.287 1.567 1.00 0.00 N ATOM 967 CA GLU A 60 9.245 -0.721 2.583 1.00 0.00 C ATOM 968 C GLU A 60 8.792 -2.088 2.091 1.00 0.00 C ATOM 969 O GLU A 60 7.721 -2.573 2.453 1.00 0.00 O ATOM 970 CB GLU A 60 8.510 -0.351 3.871 1.00 0.00 C ATOM 971 CG GLU A 60 7.546 0.803 3.595 1.00 0.00 C ATOM 972 CD GLU A 60 8.325 2.105 3.439 1.00 0.00 C ATOM 973 OE1 GLU A 60 9.461 2.147 3.881 1.00 0.00 O ATOM 974 OE2 GLU A 60 7.775 3.039 2.881 1.00 0.00 O ATOM 0 H GLU A 60 8.116 0.196 1.073 1.00 0.00 H new ATOM 0 HA GLU A 60 10.315 -0.764 2.788 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.962 -1.214 4.250 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.226 -0.064 4.641 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.973 0.601 2.690 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.830 0.893 4.412 1.00 0.00 H new