USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 294 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 44 MET CE :methyl -134:sc= -6.32! (180deg=-9.8!) USER MOD Set 1.2: A 53 THR OG1 : rot -100:sc= -0.475 USER MOD Set 2.1: A 21 CYS SG : rot 142:sc= 1.09 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.0284 X(o=1.3,f=0.84) USER MOD Set 2.3: A 40 CYS SG : rot -45:sc= 0.201 USER MOD Set 2.4: A 43 CYS SG : rot 180:sc= -0.0575 USER MOD Set 3.1: A 32 CYS SG : rot 90:sc= -0.338 USER MOD Set 3.2: A 34 THR OG1 : rot -120:sc=-0.000948 USER MOD Set 3.3: A 48 HIS :FLIP no HD1:sc= -3.06! F(o=-7.1,f=-6.4!) USER MOD Set 3.4: A 51 HIS : no HD1:sc= -2.97! C(o=-6.4!,f=-7.1!) USER MOD Set 4.1: A 26 LYS NZ :NH3+ -139:sc= 0.793 (180deg=-0.966!) USER MOD Set 4.2: A 41 TYR OH : rot 180:sc= -0.618 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 148:sc= 0 (180deg=-0.244) USER MOD Single : A 33 GLN : amide:sc= -1.37 X(o=-1.4,f=-0.88) USER MOD Single : A 36 GLN : amide:sc= -0.0142 X(o=-0.014,f=-0.36) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.0955 K(o=-0.096,f=-1.8!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.57 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.543 10.048 -2.090 1.00 0.00 N ATOM 275 CA LYS A 20 1.250 10.268 -1.454 1.00 0.00 C ATOM 276 C LYS A 20 0.110 9.972 -2.423 1.00 0.00 C ATOM 277 O LYS A 20 0.298 9.980 -3.640 1.00 0.00 O ATOM 278 CB LYS A 20 1.144 11.710 -0.951 1.00 0.00 C ATOM 279 CG LYS A 20 1.760 11.922 0.421 1.00 0.00 C ATOM 280 CD LYS A 20 2.308 13.331 0.575 1.00 0.00 C ATOM 281 CE LYS A 20 2.287 13.782 2.027 1.00 0.00 C ATOM 282 NZ LYS A 20 2.422 15.259 2.151 1.00 0.00 N ATOM 0 HA LYS A 20 1.170 9.587 -0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.633 12.372 -1.666 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.093 11.998 -0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.010 11.736 1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.562 11.200 0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.329 13.369 0.196 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.718 14.020 -0.030 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.355 13.462 2.493 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.098 13.296 2.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.403 15.526 3.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.323 15.562 1.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.634 15.722 1.655 1.00 0.00 H new ATOM 296 N CYS A 21 -1.073 9.712 -1.877 1.00 0.00 N ATOM 297 CA CYS A 21 -2.244 9.415 -2.692 1.00 0.00 C ATOM 298 C CYS A 21 -2.708 10.655 -3.452 1.00 0.00 C ATOM 299 O CYS A 21 -2.934 11.718 -2.875 1.00 0.00 O ATOM 300 CB CYS A 21 -3.381 8.886 -1.816 1.00 0.00 C ATOM 301 SG CYS A 21 -4.876 8.411 -2.743 1.00 0.00 S ATOM 0 H CYS A 21 -1.246 9.701 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.966 8.649 -3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.023 8.021 -1.258 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.647 9.649 -1.085 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.398 7.347 -2.209 1.00 0.00 H new ATOM 306 N PRO A 22 -2.853 10.516 -4.778 1.00 0.00 N ATOM 307 CA PRO A 22 -3.291 11.614 -5.645 1.00 0.00 C ATOM 308 C PRO A 22 -4.755 11.978 -5.424 1.00 0.00 C ATOM 309 O PRO A 22 -5.203 13.056 -5.814 1.00 0.00 O ATOM 310 CB PRO A 22 -3.086 11.055 -7.056 1.00 0.00 C ATOM 311 CG PRO A 22 -3.168 9.576 -6.893 1.00 0.00 C ATOM 312 CD PRO A 22 -2.601 9.277 -5.533 1.00 0.00 C ATOM 0 HA PRO A 22 -2.737 12.533 -5.451 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.850 11.421 -7.742 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.121 11.355 -7.465 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.199 9.232 -6.970 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.602 9.066 -7.672 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.092 8.419 -5.073 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.537 9.046 -5.583 1.00 0.00 H new ATOM 320 N VAL A 23 -5.498 11.071 -4.796 1.00 0.00 N ATOM 321 CA VAL A 23 -6.911 11.298 -4.522 1.00 0.00 C ATOM 322 C VAL A 23 -7.112 11.914 -3.142 1.00 0.00 C ATOM 323 O VAL A 23 -7.959 12.788 -2.957 1.00 0.00 O ATOM 324 CB VAL A 23 -7.717 9.988 -4.609 1.00 0.00 C ATOM 325 CG1 VAL A 23 -9.192 10.250 -4.344 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.520 9.331 -5.967 1.00 0.00 C ATOM 0 H VAL A 23 -5.144 10.173 -4.468 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.273 11.991 -5.282 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.350 9.305 -3.843 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.745 9.313 -4.410 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.313 10.674 -3.347 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.576 10.951 -5.085 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.096 8.407 -6.011 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.859 10.008 -6.751 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.463 9.107 -6.113 1.00 0.00 H new ATOM 336 N HIS A 24 -6.325 11.453 -2.174 1.00 0.00 N ATOM 337 CA HIS A 24 -6.415 11.960 -0.810 1.00 0.00 C ATOM 338 C HIS A 24 -5.241 12.882 -0.494 1.00 0.00 C ATOM 339 O HIS A 24 -5.426 13.989 0.009 1.00 0.00 O ATOM 340 CB HIS A 24 -6.450 10.800 0.186 1.00 0.00 C ATOM 341 CG HIS A 24 -7.708 9.990 0.117 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.805 8.809 -0.588 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.925 10.196 0.672 1.00 0.00 C ATOM 344 CE1 HIS A 24 -9.027 8.324 -0.465 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.727 9.147 0.295 1.00 0.00 N ATOM 0 H HIS A 24 -5.619 10.730 -2.310 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.338 12.533 -0.722 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.597 10.147 0.001 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.337 11.195 1.196 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -7.050 8.377 -1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.212 11.030 1.295 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.392 7.410 -0.910 1.00 0.00 H new ATOM 353 N GLY A 25 -4.032 12.415 -0.792 1.00 0.00 N ATOM 354 CA GLY A 25 -2.845 13.209 -0.532 1.00 0.00 C ATOM 355 C GLY A 25 -2.085 12.733 0.690 1.00 0.00 C ATOM 356 O GLY A 25 -1.398 13.515 1.348 1.00 0.00 O ATOM 0 H GLY A 25 -3.854 11.501 -1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.189 13.171 -1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.132 14.251 -0.394 1.00 0.00 H new ATOM 360 N LYS A 26 -2.208 11.446 0.997 1.00 0.00 N ATOM 361 CA LYS A 26 -1.527 10.865 2.148 1.00 0.00 C ATOM 362 C LYS A 26 -0.423 9.912 1.703 1.00 0.00 C ATOM 363 O LYS A 26 -0.572 9.187 0.719 1.00 0.00 O ATOM 364 CB LYS A 26 -2.528 10.123 3.037 1.00 0.00 C ATOM 365 CG LYS A 26 -3.812 10.897 3.284 1.00 0.00 C ATOM 366 CD LYS A 26 -3.630 11.949 4.365 1.00 0.00 C ATOM 367 CE LYS A 26 -4.917 12.179 5.141 1.00 0.00 C ATOM 368 NZ LYS A 26 -5.014 11.290 6.332 1.00 0.00 N ATOM 0 H LYS A 26 -2.773 10.785 0.464 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.074 11.676 2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.773 9.167 2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.057 9.902 3.995 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.133 11.376 2.359 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.603 10.207 3.576 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.842 11.636 5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.305 12.885 3.912 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.967 13.220 5.460 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.771 12.004 4.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.987 10.935 6.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.361 10.488 6.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.761 11.826 7.187 1.00 0.00 H new ATOM 382 N THR A 27 0.687 9.916 2.435 1.00 0.00 N ATOM 383 CA THR A 27 1.817 9.052 2.116 1.00 0.00 C ATOM 384 C THR A 27 1.388 7.591 2.048 1.00 0.00 C ATOM 385 O THR A 27 1.364 6.893 3.061 1.00 0.00 O ATOM 386 CB THR A 27 2.945 9.196 3.155 1.00 0.00 C ATOM 387 OG1 THR A 27 3.466 10.530 3.130 1.00 0.00 O ATOM 388 CG2 THR A 27 4.064 8.204 2.879 1.00 0.00 C ATOM 0 H THR A 27 0.827 10.508 3.253 1.00 0.00 H new ATOM 0 HA THR A 27 2.190 9.365 1.141 1.00 0.00 H new ATOM 0 HB THR A 27 2.530 8.987 4.141 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.181 10.614 3.794 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.849 8.324 3.625 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.670 7.189 2.927 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.476 8.387 1.886 1.00 0.00 H new ATOM 396 N MET A 28 1.052 7.133 0.846 1.00 0.00 N ATOM 397 CA MET A 28 0.627 5.753 0.646 1.00 0.00 C ATOM 398 C MET A 28 1.556 4.787 1.374 1.00 0.00 C ATOM 399 O MET A 28 2.692 4.569 0.953 1.00 0.00 O ATOM 400 CB MET A 28 0.592 5.419 -0.847 1.00 0.00 C ATOM 401 CG MET A 28 -0.446 6.213 -1.623 1.00 0.00 C ATOM 402 SD MET A 28 -0.593 5.673 -3.337 1.00 0.00 S ATOM 403 CE MET A 28 0.779 6.546 -4.087 1.00 0.00 C ATOM 0 H MET A 28 1.066 7.697 -0.003 1.00 0.00 H new ATOM 0 HA MET A 28 -0.376 5.644 1.059 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.576 5.607 -1.276 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.389 4.355 -0.968 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.414 6.117 -1.131 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.181 7.270 -1.600 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.183 5.953 -4.907 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.434 7.506 -4.470 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.557 6.711 -3.341 1.00 0.00 H new ATOM 413 N GLU A 29 1.066 4.211 2.467 1.00 0.00 N ATOM 414 CA GLU A 29 1.854 3.269 3.253 1.00 0.00 C ATOM 415 C GLU A 29 1.282 1.858 3.145 1.00 0.00 C ATOM 416 O GLU A 29 1.436 1.043 4.056 1.00 0.00 O ATOM 417 CB GLU A 29 1.896 3.704 4.719 1.00 0.00 C ATOM 418 CG GLU A 29 2.144 5.191 4.906 1.00 0.00 C ATOM 419 CD GLU A 29 2.839 5.506 6.216 1.00 0.00 C ATOM 420 OE1 GLU A 29 4.088 5.508 6.239 1.00 0.00 O ATOM 421 OE2 GLU A 29 2.136 5.751 7.218 1.00 0.00 O ATOM 0 H GLU A 29 0.127 4.380 2.828 1.00 0.00 H new ATOM 0 HA GLU A 29 2.869 3.262 2.855 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.952 3.439 5.195 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.679 3.146 5.232 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.750 5.561 4.079 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.193 5.722 4.867 1.00 0.00 H new ATOM 428 N LEU A 30 0.621 1.578 2.028 1.00 0.00 N ATOM 429 CA LEU A 30 0.025 0.266 1.800 1.00 0.00 C ATOM 430 C LEU A 30 0.141 -0.137 0.333 1.00 0.00 C ATOM 431 O LEU A 30 0.541 0.663 -0.512 1.00 0.00 O ATOM 432 CB LEU A 30 -1.444 0.271 2.224 1.00 0.00 C ATOM 433 CG LEU A 30 -1.753 0.938 3.565 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.148 1.544 3.552 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.616 -0.063 4.703 1.00 0.00 C ATOM 0 H LEU A 30 0.484 2.242 1.266 1.00 0.00 H new ATOM 0 HA LEU A 30 0.568 -0.462 2.402 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.023 0.773 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.793 -0.761 2.265 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.032 1.740 3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.350 2.014 4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.212 2.293 2.762 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.883 0.760 3.370 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.840 0.429 5.649 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.313 -0.887 4.549 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.597 -0.450 4.727 1.00 0.00 H new ATOM 447 N PHE A 31 -0.213 -1.384 0.038 1.00 0.00 N ATOM 448 CA PHE A 31 -0.150 -1.894 -1.327 1.00 0.00 C ATOM 449 C PHE A 31 -1.263 -2.907 -1.580 1.00 0.00 C ATOM 450 O PHE A 31 -1.342 -3.939 -0.914 1.00 0.00 O ATOM 451 CB PHE A 31 1.212 -2.539 -1.590 1.00 0.00 C ATOM 452 CG PHE A 31 1.322 -3.173 -2.947 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.652 -2.412 -4.057 1.00 0.00 C ATOM 454 CD2 PHE A 31 1.097 -4.530 -3.113 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.753 -2.994 -5.307 1.00 0.00 C ATOM 456 CE2 PHE A 31 1.198 -5.117 -4.360 1.00 0.00 C ATOM 457 CZ PHE A 31 1.527 -4.348 -5.459 1.00 0.00 C ATOM 0 H PHE A 31 -0.546 -2.060 0.726 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.284 -1.055 -2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.990 -1.782 -1.487 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.400 -3.295 -0.828 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.832 -1.353 -3.944 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.840 -5.137 -2.257 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.009 -2.390 -6.165 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.020 -6.176 -4.475 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.607 -4.804 -6.435 1.00 0.00 H new ATOM 467 N CYS A 32 -2.121 -2.604 -2.548 1.00 0.00 N ATOM 468 CA CYS A 32 -3.230 -3.485 -2.891 1.00 0.00 C ATOM 469 C CYS A 32 -2.724 -4.768 -3.544 1.00 0.00 C ATOM 470 O CYS A 32 -1.798 -4.739 -4.354 1.00 0.00 O ATOM 471 CB CYS A 32 -4.204 -2.772 -3.831 1.00 0.00 C ATOM 472 SG CYS A 32 -5.891 -3.459 -3.815 1.00 0.00 S ATOM 0 H CYS A 32 -2.069 -1.754 -3.109 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.750 -3.747 -1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.250 -1.718 -3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.813 -2.821 -4.847 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.598 -2.853 -2.908 1.00 0.00 H new ATOM 477 N GLN A 33 -3.338 -5.891 -3.186 1.00 0.00 N ATOM 478 CA GLN A 33 -2.949 -7.183 -3.736 1.00 0.00 C ATOM 479 C GLN A 33 -3.822 -7.551 -4.932 1.00 0.00 C ATOM 480 O GLN A 33 -3.515 -8.483 -5.676 1.00 0.00 O ATOM 481 CB GLN A 33 -3.049 -8.269 -2.664 1.00 0.00 C ATOM 482 CG GLN A 33 -2.034 -8.113 -1.543 1.00 0.00 C ATOM 483 CD GLN A 33 -1.640 -9.439 -0.923 1.00 0.00 C ATOM 484 OE1 GLN A 33 -2.336 -10.442 -1.081 1.00 0.00 O ATOM 485 NE2 GLN A 33 -0.518 -9.450 -0.213 1.00 0.00 N ATOM 0 H GLN A 33 -4.107 -5.932 -2.517 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.915 -7.109 -4.073 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.052 -8.257 -2.239 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.913 -9.244 -3.132 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.143 -7.619 -1.931 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.448 -7.464 -0.771 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.028 -8.595 -0.108 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.202 -10.314 0.228 1.00 0.00 H new ATOM 494 N THR A 34 -4.913 -6.812 -5.111 1.00 0.00 N ATOM 495 CA THR A 34 -5.832 -7.061 -6.215 1.00 0.00 C ATOM 496 C THR A 34 -5.273 -6.524 -7.527 1.00 0.00 C ATOM 497 O THR A 34 -5.081 -7.274 -8.485 1.00 0.00 O ATOM 498 CB THR A 34 -7.208 -6.420 -5.956 1.00 0.00 C ATOM 499 OG1 THR A 34 -7.865 -7.090 -4.873 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.079 -6.485 -7.202 1.00 0.00 C ATOM 0 H THR A 34 -5.181 -6.036 -4.506 1.00 0.00 H new ATOM 0 HA THR A 34 -5.951 -8.142 -6.289 1.00 0.00 H new ATOM 0 HB THR A 34 -7.053 -5.373 -5.695 1.00 0.00 H new ATOM 0 HG1 THR A 34 -8.713 -7.468 -5.188 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.046 -6.026 -6.995 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.590 -5.949 -8.016 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.226 -7.526 -7.489 1.00 0.00 H new ATOM 508 N ASP A 35 -5.012 -5.222 -7.565 1.00 0.00 N ATOM 509 CA ASP A 35 -4.472 -4.585 -8.760 1.00 0.00 C ATOM 510 C ASP A 35 -2.959 -4.428 -8.657 1.00 0.00 C ATOM 511 O ASP A 35 -2.307 -3.970 -9.595 1.00 0.00 O ATOM 512 CB ASP A 35 -5.126 -3.218 -8.975 1.00 0.00 C ATOM 513 CG ASP A 35 -5.542 -2.565 -7.672 1.00 0.00 C ATOM 514 OD1 ASP A 35 -4.655 -2.071 -6.945 1.00 0.00 O ATOM 515 OD2 ASP A 35 -6.756 -2.549 -7.377 1.00 0.00 O ATOM 0 H ASP A 35 -5.166 -4.587 -6.782 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.695 -5.225 -9.614 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.430 -2.564 -9.500 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.000 -3.333 -9.616 1.00 0.00 H new ATOM 520 N GLN A 36 -2.407 -4.810 -7.510 1.00 0.00 N ATOM 521 CA GLN A 36 -0.970 -4.710 -7.283 1.00 0.00 C ATOM 522 C GLN A 36 -0.494 -3.269 -7.435 1.00 0.00 C ATOM 523 O GLN A 36 0.492 -2.999 -8.122 1.00 0.00 O ATOM 524 CB GLN A 36 -0.214 -5.615 -8.258 1.00 0.00 C ATOM 525 CG GLN A 36 -0.432 -7.098 -8.005 1.00 0.00 C ATOM 526 CD GLN A 36 0.471 -7.644 -6.916 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.678 -7.399 -6.914 1.00 0.00 O ATOM 528 NE2 GLN A 36 -0.110 -8.388 -5.983 1.00 0.00 N ATOM 0 H GLN A 36 -2.933 -5.191 -6.724 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.765 -5.035 -6.263 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.525 -5.379 -9.276 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.852 -5.396 -8.192 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.472 -7.266 -7.727 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.256 -7.650 -8.928 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.114 -8.565 -6.024 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.447 -8.782 -5.225 1.00 0.00 H new ATOM 537 N THR A 37 -1.201 -2.346 -6.791 1.00 0.00 N ATOM 538 CA THR A 37 -0.852 -0.933 -6.856 1.00 0.00 C ATOM 539 C THR A 37 -0.709 -0.337 -5.460 1.00 0.00 C ATOM 540 O THR A 37 -1.202 -0.900 -4.481 1.00 0.00 O ATOM 541 CB THR A 37 -1.907 -0.129 -7.639 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.313 1.050 -8.193 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.070 0.259 -6.738 1.00 0.00 C ATOM 0 H THR A 37 -2.019 -2.552 -6.218 1.00 0.00 H new ATOM 0 HA THR A 37 0.104 -0.867 -7.376 1.00 0.00 H new ATOM 0 HB THR A 37 -2.286 -0.758 -8.445 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.990 1.555 -8.691 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.802 0.826 -7.313 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.539 -0.641 -6.341 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.703 0.871 -5.914 1.00 0.00 H new ATOM 551 N CYS A 38 -0.033 0.803 -5.375 1.00 0.00 N ATOM 552 CA CYS A 38 0.175 1.475 -4.097 1.00 0.00 C ATOM 553 C CYS A 38 -1.013 2.369 -3.754 1.00 0.00 C ATOM 554 O CYS A 38 -1.515 3.105 -4.604 1.00 0.00 O ATOM 555 CB CYS A 38 1.459 2.305 -4.136 1.00 0.00 C ATOM 556 SG CYS A 38 2.945 1.348 -4.516 1.00 0.00 S ATOM 0 H CYS A 38 0.380 1.281 -6.175 1.00 0.00 H new ATOM 0 HA CYS A 38 0.268 0.712 -3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.347 3.093 -4.881 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.592 2.795 -3.171 1.00 0.00 H new ATOM 0 HG CYS A 38 3.978 2.137 -4.529 1.00 0.00 H new ATOM 562 N ILE A 39 -1.457 2.299 -2.503 1.00 0.00 N ATOM 563 CA ILE A 39 -2.586 3.101 -2.048 1.00 0.00 C ATOM 564 C ILE A 39 -2.373 3.588 -0.619 1.00 0.00 C ATOM 565 O ILE A 39 -1.361 3.280 0.010 1.00 0.00 O ATOM 566 CB ILE A 39 -3.905 2.309 -2.118 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.780 1.000 -1.334 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.280 2.032 -3.566 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.101 0.485 -0.806 1.00 0.00 C ATOM 0 H ILE A 39 -1.052 1.695 -1.787 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.653 3.960 -2.716 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.696 2.907 -1.667 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.334 0.241 -1.977 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.097 1.150 -0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.214 1.472 -3.599 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.404 2.976 -4.097 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.491 1.450 -4.041 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.937 -0.445 -0.261 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.539 1.226 -0.137 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.780 0.303 -1.639 1.00 0.00 H new ATOM 581 N CYS A 40 -3.336 4.350 -0.110 1.00 0.00 N ATOM 582 CA CYS A 40 -3.256 4.880 1.246 1.00 0.00 C ATOM 583 C CYS A 40 -4.315 4.243 2.141 1.00 0.00 C ATOM 584 O CYS A 40 -5.208 3.543 1.664 1.00 0.00 O ATOM 585 CB CYS A 40 -3.431 6.400 1.233 1.00 0.00 C ATOM 586 SG CYS A 40 -5.111 6.952 0.796 1.00 0.00 S ATOM 0 H CYS A 40 -4.181 4.614 -0.617 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.272 4.638 1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.176 6.793 2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.723 6.830 0.525 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.537 6.276 -0.229 1.00 0.00 H new ATOM 591 N TYR A 41 -4.208 4.491 3.442 1.00 0.00 N ATOM 592 CA TYR A 41 -5.154 3.940 4.405 1.00 0.00 C ATOM 593 C TYR A 41 -6.576 4.398 4.095 1.00 0.00 C ATOM 594 O TYR A 41 -7.525 3.618 4.183 1.00 0.00 O ATOM 595 CB TYR A 41 -4.770 4.359 5.825 1.00 0.00 C ATOM 596 CG TYR A 41 -4.222 5.765 5.915 1.00 0.00 C ATOM 597 CD1 TYR A 41 -5.072 6.859 6.019 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.852 6.000 5.895 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.575 8.145 6.100 1.00 0.00 C ATOM 600 CE2 TYR A 41 -2.346 7.283 5.977 1.00 0.00 C ATOM 601 CZ TYR A 41 -3.212 8.352 6.079 1.00 0.00 C ATOM 602 OH TYR A 41 -2.713 9.632 6.161 1.00 0.00 O ATOM 0 H TYR A 41 -3.476 5.070 3.854 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.117 2.853 4.331 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.646 4.278 6.468 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.026 3.663 6.211 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -6.140 6.701 6.037 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.171 5.165 5.814 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.250 8.984 6.179 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.279 7.448 5.961 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.734 9.604 6.134 1.00 0.00 H new ATOM 612 N LEU A 42 -6.715 5.668 3.731 1.00 0.00 N ATOM 613 CA LEU A 42 -8.021 6.232 3.406 1.00 0.00 C ATOM 614 C LEU A 42 -8.615 5.555 2.175 1.00 0.00 C ATOM 615 O LEU A 42 -9.820 5.633 1.931 1.00 0.00 O ATOM 616 CB LEU A 42 -7.902 7.738 3.166 1.00 0.00 C ATOM 617 CG LEU A 42 -7.444 8.574 4.362 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.472 10.055 4.020 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.315 8.289 5.577 1.00 0.00 C ATOM 0 H LEU A 42 -5.940 6.327 3.653 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.686 6.056 4.251 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.203 7.901 2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.872 8.111 2.837 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.418 8.297 4.603 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.143 10.634 4.883 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.806 10.247 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.487 10.348 3.753 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.975 8.893 6.418 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.351 8.537 5.348 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.244 7.233 5.836 1.00 0.00 H new ATOM 631 N CYS A 43 -7.763 4.889 1.403 1.00 0.00 N ATOM 632 CA CYS A 43 -8.203 4.196 0.198 1.00 0.00 C ATOM 633 C CYS A 43 -8.688 2.787 0.527 1.00 0.00 C ATOM 634 O CYS A 43 -9.829 2.429 0.237 1.00 0.00 O ATOM 635 CB CYS A 43 -7.065 4.131 -0.822 1.00 0.00 C ATOM 636 SG CYS A 43 -7.016 5.542 -1.974 1.00 0.00 S ATOM 0 H CYS A 43 -6.763 4.815 1.591 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.034 4.756 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.116 4.078 -0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.159 3.210 -1.397 1.00 0.00 H new ATOM 0 HG CYS A 43 -6.019 5.397 -2.795 1.00 0.00 H new ATOM 641 N MET A 44 -7.813 1.993 1.134 1.00 0.00 N ATOM 642 CA MET A 44 -8.152 0.624 1.504 1.00 0.00 C ATOM 643 C MET A 44 -9.478 0.577 2.257 1.00 0.00 C ATOM 644 O MET A 44 -10.105 -0.477 2.364 1.00 0.00 O ATOM 645 CB MET A 44 -7.042 0.015 2.363 1.00 0.00 C ATOM 646 CG MET A 44 -7.021 0.539 3.790 1.00 0.00 C ATOM 647 SD MET A 44 -6.483 -0.705 4.979 1.00 0.00 S ATOM 648 CE MET A 44 -4.863 -1.113 4.332 1.00 0.00 C ATOM 0 H MET A 44 -6.864 2.274 1.380 1.00 0.00 H new ATOM 0 HA MET A 44 -8.254 0.041 0.588 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.163 -1.068 2.384 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.079 0.219 1.896 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.357 1.401 3.847 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.018 0.887 4.060 1.00 0.00 H new ATOM 0 HE1 MET A 44 -4.742 -2.196 4.311 1.00 0.00 H new ATOM 0 HE2 MET A 44 -4.765 -0.717 3.321 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.095 -0.674 4.970 1.00 0.00 H new ATOM 658 N PHE A 45 -9.898 1.725 2.778 1.00 0.00 N ATOM 659 CA PHE A 45 -11.149 1.814 3.522 1.00 0.00 C ATOM 660 C PHE A 45 -12.320 2.099 2.586 1.00 0.00 C ATOM 661 O PHE A 45 -13.418 1.576 2.774 1.00 0.00 O ATOM 662 CB PHE A 45 -11.056 2.908 4.588 1.00 0.00 C ATOM 663 CG PHE A 45 -9.879 2.750 5.508 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.406 1.490 5.839 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.246 3.861 6.042 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.323 1.341 6.685 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.163 3.718 6.888 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.701 2.457 7.211 1.00 0.00 C ATOM 0 H PHE A 45 -9.391 2.606 2.699 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.322 0.854 4.009 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -10.995 3.879 4.096 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -11.972 2.907 5.179 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -9.889 0.614 5.431 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.603 4.850 5.794 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.964 0.354 6.934 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.678 4.592 7.297 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.855 2.344 7.873 1.00 0.00 H new ATOM 678 N GLN A 46 -12.076 2.931 1.579 1.00 0.00 N ATOM 679 CA GLN A 46 -13.110 3.286 0.615 1.00 0.00 C ATOM 680 C GLN A 46 -12.725 2.831 -0.789 1.00 0.00 C ATOM 681 O GLN A 46 -13.265 1.852 -1.304 1.00 0.00 O ATOM 682 CB GLN A 46 -13.350 4.797 0.626 1.00 0.00 C ATOM 683 CG GLN A 46 -14.424 5.235 1.608 1.00 0.00 C ATOM 684 CD GLN A 46 -15.151 6.487 1.157 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.773 7.116 0.169 1.00 0.00 O ATOM 686 NE2 GLN A 46 -16.202 6.854 1.881 1.00 0.00 N ATOM 0 H GLN A 46 -11.172 3.372 1.410 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.030 2.777 0.903 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.416 5.303 0.872 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.633 5.119 -0.376 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.145 4.427 1.737 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.969 5.414 2.582 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.480 6.302 2.693 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.731 7.688 1.625 1.00 0.00 H new ATOM 695 N GLU A 47 -11.788 3.547 -1.402 1.00 0.00 N ATOM 696 CA GLU A 47 -11.332 3.216 -2.747 1.00 0.00 C ATOM 697 C GLU A 47 -11.192 1.706 -2.918 1.00 0.00 C ATOM 698 O GLU A 47 -11.870 1.098 -3.746 1.00 0.00 O ATOM 699 CB GLU A 47 -9.995 3.901 -3.040 1.00 0.00 C ATOM 700 CG GLU A 47 -10.141 5.303 -3.607 1.00 0.00 C ATOM 701 CD GLU A 47 -10.433 5.303 -5.095 1.00 0.00 C ATOM 702 OE1 GLU A 47 -11.156 4.396 -5.557 1.00 0.00 O ATOM 703 OE2 GLU A 47 -9.938 6.210 -5.797 1.00 0.00 O ATOM 0 H GLU A 47 -11.330 4.359 -0.989 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.078 3.576 -3.455 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.412 3.949 -2.120 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.430 3.290 -3.744 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.944 5.821 -3.083 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.225 5.864 -3.420 1.00 0.00 H new ATOM 710 N HIS A 48 -10.305 1.108 -2.129 1.00 0.00 N ATOM 711 CA HIS A 48 -10.074 -0.331 -2.192 1.00 0.00 C ATOM 712 C HIS A 48 -10.571 -1.017 -0.923 1.00 0.00 C ATOM 713 O HIS A 48 -9.781 -1.377 -0.049 1.00 0.00 O ATOM 714 CB HIS A 48 -8.586 -0.622 -2.394 1.00 0.00 C ATOM 715 CG HIS A 48 -7.974 0.145 -3.526 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.733 1.469 -3.671 1.00 0.00 N flip ATOM 717 CD2 HIS A 48 -7.533 -0.453 -4.688 1.00 0.00 C flip ATOM 718 CE1 HIS A 48 -7.155 1.645 -4.904 1.00 0.00 C flip ATOM 719 NE2 HIS A 48 -7.045 0.470 -5.497 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.735 1.597 -1.439 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.632 -0.727 -3.040 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.050 -0.386 -1.475 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.454 -1.689 -2.575 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.579 -1.510 -4.903 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.841 2.591 -5.321 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.650 0.304 -6.423 1.00 0.00 H new ATOM 727 N LYS A 49 -11.884 -1.194 -0.828 1.00 0.00 N ATOM 728 CA LYS A 49 -12.487 -1.837 0.334 1.00 0.00 C ATOM 729 C LYS A 49 -12.782 -3.307 0.050 1.00 0.00 C ATOM 730 O LYS A 49 -12.716 -4.147 0.946 1.00 0.00 O ATOM 731 CB LYS A 49 -13.777 -1.115 0.730 1.00 0.00 C ATOM 732 CG LYS A 49 -14.299 -1.510 2.100 1.00 0.00 C ATOM 733 CD LYS A 49 -15.473 -0.642 2.521 1.00 0.00 C ATOM 734 CE LYS A 49 -15.709 -0.713 4.022 1.00 0.00 C ATOM 735 NZ LYS A 49 -16.735 0.270 4.469 1.00 0.00 N ATOM 0 H LYS A 49 -12.551 -0.901 -1.542 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.777 -1.779 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.601 -0.039 0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.544 -1.324 -0.016 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -14.605 -2.556 2.086 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.499 -1.422 2.835 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.286 0.391 2.230 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.372 -0.964 1.995 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.028 -1.720 4.292 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.772 -0.524 4.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -16.867 0.190 5.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.419 1.233 4.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.636 0.074 3.988 1.00 0.00 H new ATOM 749 N ASN A 50 -13.106 -3.609 -1.203 1.00 0.00 N ATOM 750 CA ASN A 50 -13.410 -4.978 -1.605 1.00 0.00 C ATOM 751 C ASN A 50 -12.187 -5.648 -2.223 1.00 0.00 C ATOM 752 O ASN A 50 -12.306 -6.443 -3.156 1.00 0.00 O ATOM 753 CB ASN A 50 -14.572 -4.993 -2.600 1.00 0.00 C ATOM 754 CG ASN A 50 -15.922 -5.049 -1.912 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.599 -6.077 -1.930 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.321 -3.939 -1.301 1.00 0.00 N ATOM 0 H ASN A 50 -13.165 -2.925 -1.957 1.00 0.00 H new ATOM 0 HA ASN A 50 -13.696 -5.537 -0.714 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.523 -4.102 -3.225 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.469 -5.853 -3.262 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.221 -3.916 -0.822 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.727 -3.110 -1.311 1.00 0.00 H new ATOM 763 N HIS A 51 -11.011 -5.322 -1.696 1.00 0.00 N ATOM 764 CA HIS A 51 -9.765 -5.893 -2.196 1.00 0.00 C ATOM 765 C HIS A 51 -8.900 -6.399 -1.045 1.00 0.00 C ATOM 766 O HIS A 51 -9.317 -6.379 0.113 1.00 0.00 O ATOM 767 CB HIS A 51 -8.994 -4.854 -3.010 1.00 0.00 C ATOM 768 CG HIS A 51 -9.598 -4.577 -4.352 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.347 -3.424 -5.067 1.00 0.00 N ATOM 770 CD2 HIS A 51 -10.445 -5.311 -5.111 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.015 -3.461 -6.206 1.00 0.00 C ATOM 772 NE2 HIS A 51 -10.689 -4.595 -6.258 1.00 0.00 N ATOM 0 H HIS A 51 -10.895 -4.666 -0.924 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.013 -6.737 -2.840 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.945 -3.924 -2.444 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -7.969 -5.199 -3.146 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -10.853 -6.279 -4.861 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.011 -2.694 -6.966 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -11.293 -4.891 -7.025 1.00 0.00 H new ATOM 780 N SER A 52 -7.695 -6.853 -1.373 1.00 0.00 N ATOM 781 CA SER A 52 -6.773 -7.369 -0.368 1.00 0.00 C ATOM 782 C SER A 52 -5.578 -6.436 -0.197 1.00 0.00 C ATOM 783 O SER A 52 -4.543 -6.608 -0.842 1.00 0.00 O ATOM 784 CB SER A 52 -6.291 -8.768 -0.757 1.00 0.00 C ATOM 785 OG SER A 52 -7.304 -9.735 -0.541 1.00 0.00 O ATOM 0 H SER A 52 -7.334 -6.874 -2.327 1.00 0.00 H new ATOM 0 HA SER A 52 -7.305 -7.427 0.581 1.00 0.00 H new ATOM 0 HB2 SER A 52 -5.995 -8.775 -1.806 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.407 -9.027 -0.174 1.00 0.00 H new ATOM 0 HG SER A 52 -6.972 -10.620 -0.799 1.00 0.00 H new ATOM 791 N THR A 53 -5.728 -5.446 0.677 1.00 0.00 N ATOM 792 CA THR A 53 -4.663 -4.484 0.933 1.00 0.00 C ATOM 793 C THR A 53 -3.764 -4.950 2.073 1.00 0.00 C ATOM 794 O THR A 53 -4.242 -5.473 3.080 1.00 0.00 O ATOM 795 CB THR A 53 -5.232 -3.095 1.278 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.230 -3.213 2.298 1.00 0.00 O ATOM 797 CG2 THR A 53 -5.834 -2.436 0.046 1.00 0.00 C ATOM 0 H THR A 53 -6.577 -5.289 1.220 1.00 0.00 H new ATOM 0 HA THR A 53 -4.076 -4.411 0.017 1.00 0.00 H new ATOM 0 HB THR A 53 -4.415 -2.472 1.641 1.00 0.00 H new ATOM 0 HG1 THR A 53 -7.120 -3.183 1.890 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.230 -1.456 0.314 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.065 -2.320 -0.717 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.640 -3.059 -0.343 1.00 0.00 H new ATOM 805 N VAL A 54 -2.460 -4.755 1.909 1.00 0.00 N ATOM 806 CA VAL A 54 -1.493 -5.154 2.925 1.00 0.00 C ATOM 807 C VAL A 54 -0.407 -4.098 3.094 1.00 0.00 C ATOM 808 O VAL A 54 0.067 -3.515 2.118 1.00 0.00 O ATOM 809 CB VAL A 54 -0.834 -6.501 2.576 1.00 0.00 C ATOM 810 CG1 VAL A 54 -1.883 -7.599 2.476 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.045 -6.388 1.280 1.00 0.00 C ATOM 0 H VAL A 54 -2.048 -4.323 1.082 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.043 -5.259 3.860 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.141 -6.764 3.375 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.399 -8.544 2.229 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.401 -7.696 3.430 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.602 -7.345 1.697 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.414 -7.349 1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.715 -6.102 0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.732 -5.632 1.392 1.00 0.00 H new ATOM 821 N THR A 55 -0.013 -3.856 4.341 1.00 0.00 N ATOM 822 CA THR A 55 1.017 -2.869 4.639 1.00 0.00 C ATOM 823 C THR A 55 2.251 -3.083 3.769 1.00 0.00 C ATOM 824 O THR A 55 2.828 -4.170 3.748 1.00 0.00 O ATOM 825 CB THR A 55 1.433 -2.922 6.121 1.00 0.00 C ATOM 826 OG1 THR A 55 1.511 -4.283 6.560 1.00 0.00 O ATOM 827 CG2 THR A 55 0.443 -2.160 6.989 1.00 0.00 C ATOM 0 H THR A 55 -0.392 -4.330 5.161 1.00 0.00 H new ATOM 0 HA THR A 55 0.589 -1.890 4.424 1.00 0.00 H new ATOM 0 HB THR A 55 2.412 -2.453 6.217 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.778 -4.308 7.503 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.758 -2.212 8.031 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.408 -1.118 6.672 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.547 -2.604 6.887 1.00 0.00 H new ATOM 835 N VAL A 56 2.651 -2.038 3.051 1.00 0.00 N ATOM 836 CA VAL A 56 3.817 -2.111 2.180 1.00 0.00 C ATOM 837 C VAL A 56 4.897 -3.005 2.780 1.00 0.00 C ATOM 838 O VAL A 56 5.324 -3.978 2.160 1.00 0.00 O ATOM 839 CB VAL A 56 4.411 -0.714 1.918 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.666 -0.817 1.066 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.379 0.187 1.256 1.00 0.00 C ATOM 0 H VAL A 56 2.184 -1.131 3.056 1.00 0.00 H new ATOM 0 HA VAL A 56 3.479 -2.537 1.235 1.00 0.00 H new ATOM 0 HB VAL A 56 4.687 -0.271 2.875 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.071 0.180 0.892 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.408 -1.425 1.584 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.420 -1.281 0.111 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.815 1.170 1.078 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.070 -0.250 0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.512 0.288 1.909 1.00 0.00 H new ATOM 851 N GLU A 57 5.332 -2.668 3.990 1.00 0.00 N ATOM 852 CA GLU A 57 6.362 -3.441 4.674 1.00 0.00 C ATOM 853 C GLU A 57 6.079 -4.937 4.568 1.00 0.00 C ATOM 854 O GLU A 57 6.983 -5.733 4.320 1.00 0.00 O ATOM 855 CB GLU A 57 6.447 -3.029 6.145 1.00 0.00 C ATOM 856 CG GLU A 57 7.802 -3.306 6.776 1.00 0.00 C ATOM 857 CD GLU A 57 7.960 -4.751 7.208 1.00 0.00 C ATOM 858 OE1 GLU A 57 6.943 -5.372 7.581 1.00 0.00 O ATOM 859 OE2 GLU A 57 9.100 -5.259 7.173 1.00 0.00 O ATOM 0 H GLU A 57 4.987 -1.865 4.517 1.00 0.00 H new ATOM 0 HA GLU A 57 7.317 -3.235 4.191 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.227 -1.965 6.229 1.00 0.00 H new ATOM 0 HB3 GLU A 57 5.678 -3.559 6.707 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.588 -3.056 6.064 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.936 -2.656 7.640 1.00 0.00 H new ATOM 866 N GLU A 58 4.817 -5.309 4.760 1.00 0.00 N ATOM 867 CA GLU A 58 4.416 -6.709 4.688 1.00 0.00 C ATOM 868 C GLU A 58 4.633 -7.266 3.284 1.00 0.00 C ATOM 869 O GLU A 58 5.071 -8.404 3.117 1.00 0.00 O ATOM 870 CB GLU A 58 2.947 -6.863 5.087 1.00 0.00 C ATOM 871 CG GLU A 58 2.593 -8.255 5.584 1.00 0.00 C ATOM 872 CD GLU A 58 2.808 -8.413 7.077 1.00 0.00 C ATOM 873 OE1 GLU A 58 3.965 -8.282 7.528 1.00 0.00 O ATOM 874 OE2 GLU A 58 1.818 -8.668 7.794 1.00 0.00 O ATOM 0 H GLU A 58 4.056 -4.662 4.966 1.00 0.00 H new ATOM 0 HA GLU A 58 5.036 -7.274 5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.713 -6.138 5.867 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.319 -6.622 4.229 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.551 -8.468 5.346 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.197 -8.991 5.054 1.00 0.00 H new