USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=16 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 -147:sc= -6.84! (180deg=-8.56!) USER MOD Set 1.2: A 53 THR OG1 : rot -100:sc= -0.189 USER MOD Set 2.1: A 21 CYS SG : rot 142:sc= 1.17 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.0706 K(o=0.28,f=-0.55) USER MOD Set 2.3: A 40 CYS SG : rot -40:sc= 0.107 USER MOD Set 2.4: A 43 CYS SG : rot 180:sc= -1.06 USER MOD Set 3.1: A 32 CYS SG : rot 146:sc= -0.517 USER MOD Set 3.2: A 34 THR OG1 : rot -140:sc= -0.015 USER MOD Set 3.3: A 48 HIS : no HD1:sc= -5.24! C(o=-6.7!,f=-6.3!) USER MOD Set 3.4: A 51 HIS : no HD1:sc= -0.922 K(o=-6.7,f=-7.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 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 -103:sc=-0.00787 (180deg=-1.99!) USER MOD Single : A 33 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.25) USER MOD Single : A 36 GLN : amide:sc= -0.547 K(o=-0.55,f=-1.9!) 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 41 TYR OH : rot 180:sc= -1.28 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN :FLIP amide:sc= -0.124 F(o=-2!,f=-0.12) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0691 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.749 9.635 -1.978 1.00 0.00 N ATOM 275 CA LYS A 20 1.445 9.880 -1.372 1.00 0.00 C ATOM 276 C LYS A 20 0.323 9.616 -2.371 1.00 0.00 C ATOM 277 O LYS A 20 0.551 9.577 -3.580 1.00 0.00 O ATOM 278 CB LYS A 20 1.359 11.320 -0.862 1.00 0.00 C ATOM 279 CG LYS A 20 2.254 11.596 0.334 1.00 0.00 C ATOM 280 CD LYS A 20 2.719 13.042 0.361 1.00 0.00 C ATOM 281 CE LYS A 20 3.633 13.356 -0.813 1.00 0.00 C ATOM 282 NZ LYS A 20 4.573 14.468 -0.503 1.00 0.00 N ATOM 0 HA LYS A 20 1.328 9.196 -0.532 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.628 12.000 -1.671 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.326 11.540 -0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.714 11.369 1.253 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.120 10.935 0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.853 13.704 0.337 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.245 13.239 1.295 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.201 12.465 -1.080 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.030 13.622 -1.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.178 14.651 -1.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.032 15.326 -0.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.166 14.205 0.310 1.00 0.00 H new ATOM 296 N CYS A 21 -0.890 9.436 -1.858 1.00 0.00 N ATOM 297 CA CYS A 21 -2.048 9.177 -2.704 1.00 0.00 C ATOM 298 C CYS A 21 -2.399 10.406 -3.538 1.00 0.00 C ATOM 299 O CYS A 21 -2.553 11.513 -3.023 1.00 0.00 O ATOM 300 CB CYS A 21 -3.249 8.768 -1.849 1.00 0.00 C ATOM 301 SG CYS A 21 -4.740 8.354 -2.811 1.00 0.00 S ATOM 0 H CYS A 21 -1.096 9.465 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.797 8.360 -3.381 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.972 7.907 -1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.486 9.581 -1.163 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.355 7.355 -2.250 1.00 0.00 H new ATOM 306 N PRO A 22 -2.528 10.208 -4.858 1.00 0.00 N ATOM 307 CA PRO A 22 -2.862 11.287 -5.792 1.00 0.00 C ATOM 308 C PRO A 22 -4.298 11.774 -5.625 1.00 0.00 C ATOM 309 O PRO A 22 -4.669 12.832 -6.134 1.00 0.00 O ATOM 310 CB PRO A 22 -2.674 10.639 -7.166 1.00 0.00 C ATOM 311 CG PRO A 22 -2.874 9.182 -6.928 1.00 0.00 C ATOM 312 CD PRO A 22 -2.358 8.914 -5.541 1.00 0.00 C ATOM 0 HA PRO A 22 -2.242 12.169 -5.634 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.394 11.025 -7.888 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.681 10.842 -7.567 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.927 8.914 -7.011 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.335 8.588 -7.666 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.922 8.122 -5.048 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.314 8.601 -5.554 1.00 0.00 H new ATOM 320 N VAL A 23 -5.102 10.995 -4.908 1.00 0.00 N ATOM 321 CA VAL A 23 -6.497 11.348 -4.673 1.00 0.00 C ATOM 322 C VAL A 23 -6.675 12.006 -3.309 1.00 0.00 C ATOM 323 O VAL A 23 -7.478 12.927 -3.152 1.00 0.00 O ATOM 324 CB VAL A 23 -7.411 10.111 -4.757 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.854 10.492 -4.464 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.292 9.453 -6.123 1.00 0.00 C ATOM 0 H VAL A 23 -4.811 10.116 -4.480 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.781 12.054 -5.454 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.090 9.392 -4.003 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.485 9.605 -4.528 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.922 10.914 -3.461 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.191 11.230 -5.192 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.944 8.581 -6.165 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.586 10.163 -6.896 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.260 9.143 -6.289 1.00 0.00 H new ATOM 336 N HIS A 24 -5.921 11.528 -2.325 1.00 0.00 N ATOM 337 CA HIS A 24 -5.995 12.070 -0.973 1.00 0.00 C ATOM 338 C HIS A 24 -4.754 12.899 -0.652 1.00 0.00 C ATOM 339 O HIS A 24 -4.855 14.008 -0.128 1.00 0.00 O ATOM 340 CB HIS A 24 -6.144 10.940 0.046 1.00 0.00 C ATOM 341 CG HIS A 24 -7.444 10.203 -0.064 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.565 8.982 -0.694 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.682 10.520 0.381 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.822 8.581 -0.633 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.521 9.496 0.015 1.00 0.00 N ATOM 0 H HIS A 24 -5.252 10.767 -2.438 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.870 12.718 -0.916 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.323 10.234 -0.083 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.054 11.353 1.051 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.803 8.469 -1.138 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.959 11.412 0.923 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.212 7.661 -1.043 1.00 0.00 H new ATOM 353 N GLY A 25 -3.585 12.352 -0.970 1.00 0.00 N ATOM 354 CA GLY A 25 -2.342 13.055 -0.707 1.00 0.00 C ATOM 355 C GLY A 25 -1.642 12.548 0.538 1.00 0.00 C ATOM 356 O GLY A 25 -0.699 13.170 1.027 1.00 0.00 O ATOM 0 H GLY A 25 -3.476 11.436 -1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.678 12.945 -1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.547 14.120 -0.597 1.00 0.00 H new ATOM 360 N LYS A 26 -2.104 11.414 1.055 1.00 0.00 N ATOM 361 CA LYS A 26 -1.517 10.823 2.252 1.00 0.00 C ATOM 362 C LYS A 26 -0.477 9.769 1.884 1.00 0.00 C ATOM 363 O LYS A 26 -0.724 8.905 1.042 1.00 0.00 O ATOM 364 CB LYS A 26 -2.607 10.196 3.124 1.00 0.00 C ATOM 365 CG LYS A 26 -3.755 11.141 3.435 1.00 0.00 C ATOM 366 CD LYS A 26 -3.506 11.917 4.718 1.00 0.00 C ATOM 367 CE LYS A 26 -4.573 12.977 4.944 1.00 0.00 C ATOM 368 NZ LYS A 26 -4.196 14.282 4.333 1.00 0.00 N ATOM 0 H LYS A 26 -2.884 10.886 0.663 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.023 11.616 2.813 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.000 9.313 2.620 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.162 9.858 4.060 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.889 11.838 2.607 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.681 10.573 3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.490 11.229 5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.525 12.390 4.674 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.518 12.637 4.520 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.733 13.109 6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.949 14.978 4.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.307 14.619 4.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.069 14.161 3.308 1.00 0.00 H new ATOM 382 N THR A 27 0.687 9.846 2.521 1.00 0.00 N ATOM 383 CA THR A 27 1.764 8.899 2.260 1.00 0.00 C ATOM 384 C THR A 27 1.228 7.477 2.138 1.00 0.00 C ATOM 385 O THR A 27 0.726 6.907 3.106 1.00 0.00 O ATOM 386 CB THR A 27 2.829 8.940 3.373 1.00 0.00 C ATOM 387 OG1 THR A 27 3.323 10.275 3.530 1.00 0.00 O ATOM 388 CG2 THR A 27 3.983 8.002 3.052 1.00 0.00 C ATOM 0 H THR A 27 0.908 10.554 3.221 1.00 0.00 H new ATOM 0 HA THR A 27 2.223 9.194 1.316 1.00 0.00 H new ATOM 0 HB THR A 27 2.363 8.614 4.303 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.998 10.293 4.240 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.722 8.048 3.852 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.609 6.982 2.962 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.446 8.303 2.112 1.00 0.00 H new ATOM 396 N MET A 28 1.339 6.909 0.941 1.00 0.00 N ATOM 397 CA MET A 28 0.867 5.552 0.694 1.00 0.00 C ATOM 398 C MET A 28 1.733 4.532 1.426 1.00 0.00 C ATOM 399 O MET A 28 2.900 4.338 1.086 1.00 0.00 O ATOM 400 CB MET A 28 0.868 5.255 -0.807 1.00 0.00 C ATOM 401 CG MET A 28 -0.208 6.005 -1.576 1.00 0.00 C ATOM 402 SD MET A 28 -0.378 5.427 -3.276 1.00 0.00 S ATOM 403 CE MET A 28 0.836 6.451 -4.104 1.00 0.00 C ATOM 0 H MET A 28 1.751 7.367 0.128 1.00 0.00 H new ATOM 0 HA MET A 28 -0.152 5.474 1.073 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.844 5.512 -1.219 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.731 4.184 -0.957 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.162 5.893 -1.061 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.029 7.069 -1.580 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.330 7.254 -4.640 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.515 6.879 -3.366 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.403 5.844 -4.810 1.00 0.00 H new ATOM 413 N GLU A 29 1.154 3.885 2.433 1.00 0.00 N ATOM 414 CA GLU A 29 1.876 2.886 3.213 1.00 0.00 C ATOM 415 C GLU A 29 1.220 1.515 3.081 1.00 0.00 C ATOM 416 O GLU A 29 1.377 0.653 3.947 1.00 0.00 O ATOM 417 CB GLU A 29 1.929 3.299 4.686 1.00 0.00 C ATOM 418 CG GLU A 29 2.289 4.760 4.896 1.00 0.00 C ATOM 419 CD GLU A 29 3.783 4.980 5.029 1.00 0.00 C ATOM 420 OE1 GLU A 29 4.490 4.885 4.003 1.00 0.00 O ATOM 421 OE2 GLU A 29 4.247 5.245 6.157 1.00 0.00 O ATOM 0 H GLU A 29 0.189 4.034 2.727 1.00 0.00 H new ATOM 0 HA GLU A 29 2.892 2.822 2.824 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.960 3.103 5.145 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.658 2.676 5.203 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.912 5.347 4.058 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.790 5.128 5.793 1.00 0.00 H new ATOM 428 N LEU A 30 0.485 1.320 1.992 1.00 0.00 N ATOM 429 CA LEU A 30 -0.196 0.053 1.746 1.00 0.00 C ATOM 430 C LEU A 30 -0.093 -0.343 0.277 1.00 0.00 C ATOM 431 O LEU A 30 0.348 0.444 -0.560 1.00 0.00 O ATOM 432 CB LEU A 30 -1.666 0.154 2.156 1.00 0.00 C ATOM 433 CG LEU A 30 -1.947 0.878 3.474 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.290 1.590 3.415 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.910 -0.100 4.639 1.00 0.00 C ATOM 0 H LEU A 30 0.345 2.022 1.266 1.00 0.00 H new ATOM 0 HA LEU A 30 0.291 -0.716 2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.210 0.664 1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.074 -0.855 2.225 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.169 1.625 3.629 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.474 2.100 4.361 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.280 2.320 2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.081 0.861 3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.112 0.433 5.568 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.666 -0.871 4.491 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.925 -0.564 4.694 1.00 0.00 H new ATOM 447 N PHE A 31 -0.504 -1.569 -0.030 1.00 0.00 N ATOM 448 CA PHE A 31 -0.459 -2.070 -1.399 1.00 0.00 C ATOM 449 C PHE A 31 -1.611 -3.036 -1.662 1.00 0.00 C ATOM 450 O PHE A 31 -1.738 -4.065 -0.998 1.00 0.00 O ATOM 451 CB PHE A 31 0.877 -2.767 -1.666 1.00 0.00 C ATOM 452 CG PHE A 31 0.978 -3.363 -3.041 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.316 -2.574 -4.129 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.736 -4.711 -3.245 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.409 -3.120 -5.395 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.828 -5.263 -4.509 1.00 0.00 C ATOM 457 CZ PHE A 31 1.166 -4.466 -5.585 1.00 0.00 C ATOM 0 H PHE A 31 -0.872 -2.234 0.651 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.559 -1.220 -2.074 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.686 -2.049 -1.530 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.021 -3.554 -0.926 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.509 -1.521 -3.986 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.472 -5.339 -2.407 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.672 -2.494 -6.235 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.636 -6.316 -4.655 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.240 -4.895 -6.573 1.00 0.00 H new ATOM 467 N CYS A 32 -2.449 -2.697 -2.637 1.00 0.00 N ATOM 468 CA CYS A 32 -3.591 -3.532 -2.989 1.00 0.00 C ATOM 469 C CYS A 32 -3.132 -4.840 -3.628 1.00 0.00 C ATOM 470 O CYS A 32 -2.120 -4.878 -4.328 1.00 0.00 O ATOM 471 CB CYS A 32 -4.521 -2.783 -3.945 1.00 0.00 C ATOM 472 SG CYS A 32 -6.115 -3.615 -4.237 1.00 0.00 S ATOM 0 H CYS A 32 -2.358 -1.849 -3.197 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.134 -3.767 -2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.711 -1.787 -3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.012 -2.650 -4.900 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.048 -2.723 -4.391 1.00 0.00 H new ATOM 477 N GLN A 33 -3.884 -5.908 -3.381 1.00 0.00 N ATOM 478 CA GLN A 33 -3.554 -7.217 -3.932 1.00 0.00 C ATOM 479 C GLN A 33 -4.403 -7.520 -5.162 1.00 0.00 C ATOM 480 O GLN A 33 -4.105 -8.439 -5.926 1.00 0.00 O ATOM 481 CB GLN A 33 -3.759 -8.304 -2.876 1.00 0.00 C ATOM 482 CG GLN A 33 -2.772 -8.227 -1.723 1.00 0.00 C ATOM 483 CD GLN A 33 -2.508 -9.578 -1.089 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.382 -10.445 -1.061 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.298 -9.765 -0.575 1.00 0.00 N ATOM 0 H GLN A 33 -4.725 -5.893 -2.804 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.506 -7.204 -4.231 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.772 -8.229 -2.481 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.674 -9.281 -3.351 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.832 -7.809 -2.082 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.156 -7.544 -0.966 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.604 -9.019 -0.620 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.063 -10.655 -0.135 1.00 0.00 H new ATOM 494 N THR A 34 -5.463 -6.740 -5.350 1.00 0.00 N ATOM 495 CA THR A 34 -6.357 -6.925 -6.487 1.00 0.00 C ATOM 496 C THR A 34 -5.769 -6.314 -7.753 1.00 0.00 C ATOM 497 O THR A 34 -5.642 -6.986 -8.777 1.00 0.00 O ATOM 498 CB THR A 34 -7.739 -6.300 -6.222 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.413 -7.020 -5.184 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.587 -6.308 -7.485 1.00 0.00 C ATOM 0 H THR A 34 -5.724 -5.974 -4.729 1.00 0.00 H new ATOM 0 HA THR A 34 -6.474 -8.000 -6.626 1.00 0.00 H new ATOM 0 HB THR A 34 -7.591 -5.267 -5.908 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.363 -7.107 -5.410 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.559 -5.862 -7.274 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.085 -5.733 -8.264 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.725 -7.335 -7.824 1.00 0.00 H new ATOM 508 N ASP A 35 -5.411 -5.037 -7.677 1.00 0.00 N ATOM 509 CA ASP A 35 -4.834 -4.336 -8.818 1.00 0.00 C ATOM 510 C ASP A 35 -3.329 -4.159 -8.643 1.00 0.00 C ATOM 511 O ASP A 35 -2.680 -3.471 -9.430 1.00 0.00 O ATOM 512 CB ASP A 35 -5.502 -2.972 -8.996 1.00 0.00 C ATOM 513 CG ASP A 35 -5.975 -2.382 -7.682 1.00 0.00 C ATOM 514 OD1 ASP A 35 -5.151 -2.274 -6.750 1.00 0.00 O ATOM 515 OD2 ASP A 35 -7.170 -2.031 -7.585 1.00 0.00 O ATOM 0 H ASP A 35 -5.510 -4.466 -6.837 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.010 -4.938 -9.709 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.799 -2.285 -9.467 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.351 -3.072 -9.672 1.00 0.00 H new ATOM 520 N GLN A 36 -2.781 -4.785 -7.606 1.00 0.00 N ATOM 521 CA GLN A 36 -1.353 -4.695 -7.328 1.00 0.00 C ATOM 522 C GLN A 36 -0.859 -3.259 -7.471 1.00 0.00 C ATOM 523 O GLN A 36 0.110 -2.992 -8.182 1.00 0.00 O ATOM 524 CB GLN A 36 -0.569 -5.612 -8.269 1.00 0.00 C ATOM 525 CG GLN A 36 -0.422 -7.033 -7.750 1.00 0.00 C ATOM 526 CD GLN A 36 -1.602 -7.913 -8.113 1.00 0.00 C ATOM 527 OE1 GLN A 36 -2.320 -7.642 -9.076 1.00 0.00 O ATOM 528 NE2 GLN A 36 -1.809 -8.974 -7.342 1.00 0.00 N ATOM 0 H GLN A 36 -3.304 -5.359 -6.945 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.189 -5.016 -6.299 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.068 -5.638 -9.238 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.422 -5.189 -8.432 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.491 -7.471 -8.155 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.311 -7.010 -6.666 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.189 -9.161 -6.554 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.588 -9.602 -7.538 1.00 0.00 H new ATOM 537 N THR A 37 -1.534 -2.336 -6.792 1.00 0.00 N ATOM 538 CA THR A 37 -1.165 -0.927 -6.845 1.00 0.00 C ATOM 539 C THR A 37 -1.034 -0.341 -5.444 1.00 0.00 C ATOM 540 O THR A 37 -1.603 -0.865 -4.485 1.00 0.00 O ATOM 541 CB THR A 37 -2.199 -0.106 -7.638 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.579 1.063 -8.187 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.364 0.303 -6.749 1.00 0.00 C ATOM 0 H THR A 37 -2.339 -2.539 -6.199 1.00 0.00 H new ATOM 0 HA THR A 37 -0.201 -0.870 -7.351 1.00 0.00 H new ATOM 0 HB THR A 37 -2.581 -0.729 -8.447 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.242 1.579 -8.691 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.081 0.882 -7.332 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.852 -0.589 -6.356 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.995 0.910 -5.922 1.00 0.00 H new ATOM 551 N CYS A 38 -0.282 0.749 -5.332 1.00 0.00 N ATOM 552 CA CYS A 38 -0.076 1.407 -4.047 1.00 0.00 C ATOM 553 C CYS A 38 -1.275 2.278 -3.684 1.00 0.00 C ATOM 554 O CYS A 38 -1.871 2.921 -4.548 1.00 0.00 O ATOM 555 CB CYS A 38 1.195 2.257 -4.083 1.00 0.00 C ATOM 556 SG CYS A 38 2.696 1.323 -4.461 1.00 0.00 S ATOM 0 H CYS A 38 0.195 1.195 -6.116 1.00 0.00 H new ATOM 0 HA CYS A 38 0.034 0.635 -3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.072 3.044 -4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.319 2.748 -3.118 1.00 0.00 H new ATOM 0 HG CYS A 38 3.717 2.128 -4.471 1.00 0.00 H new ATOM 562 N ILE A 39 -1.622 2.293 -2.401 1.00 0.00 N ATOM 563 CA ILE A 39 -2.749 3.085 -1.925 1.00 0.00 C ATOM 564 C ILE A 39 -2.552 3.503 -0.472 1.00 0.00 C ATOM 565 O ILE A 39 -1.769 2.896 0.260 1.00 0.00 O ATOM 566 CB ILE A 39 -4.074 2.309 -2.049 1.00 0.00 C ATOM 567 CG1 ILE A 39 -4.002 1.003 -1.255 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.390 2.031 -3.511 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.349 0.514 -0.773 1.00 0.00 C ATOM 0 H ILE A 39 -1.139 1.766 -1.673 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.798 3.974 -2.553 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.876 2.920 -1.634 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.547 0.233 -1.878 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.347 1.146 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.329 1.482 -3.582 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.479 2.974 -4.050 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.588 1.437 -3.950 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.221 -0.416 -0.218 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.798 1.266 -0.124 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.000 0.339 -1.629 1.00 0.00 H new ATOM 581 N CYS A 40 -3.269 4.543 -0.059 1.00 0.00 N ATOM 582 CA CYS A 40 -3.175 5.043 1.308 1.00 0.00 C ATOM 583 C CYS A 40 -4.209 4.370 2.205 1.00 0.00 C ATOM 584 O CYS A 40 -5.061 3.617 1.732 1.00 0.00 O ATOM 585 CB CYS A 40 -3.371 6.560 1.333 1.00 0.00 C ATOM 586 SG CYS A 40 -5.032 7.103 0.820 1.00 0.00 S ATOM 0 H CYS A 40 -3.922 5.056 -0.652 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.181 4.806 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.177 6.924 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.631 7.022 0.679 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.430 6.387 -0.189 1.00 0.00 H new ATOM 591 N TYR A 41 -4.128 4.646 3.502 1.00 0.00 N ATOM 592 CA TYR A 41 -5.056 4.067 4.467 1.00 0.00 C ATOM 593 C TYR A 41 -6.482 4.537 4.201 1.00 0.00 C ATOM 594 O TYR A 41 -7.441 3.785 4.381 1.00 0.00 O ATOM 595 CB TYR A 41 -4.641 4.439 5.891 1.00 0.00 C ATOM 596 CG TYR A 41 -3.956 5.783 5.991 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.695 6.956 6.089 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.570 5.881 5.989 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.074 8.186 6.180 1.00 0.00 C ATOM 600 CE2 TYR A 41 -1.940 7.107 6.081 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.697 8.256 6.176 1.00 0.00 C ATOM 602 OH TYR A 41 -2.074 9.480 6.267 1.00 0.00 O ATOM 0 H TYR A 41 -3.429 5.267 3.910 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.024 2.983 4.358 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.525 4.443 6.529 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -3.972 3.670 6.278 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.774 6.905 6.094 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.975 4.983 5.914 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.663 9.088 6.254 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.862 7.165 6.079 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.102 9.354 6.252 1.00 0.00 H new ATOM 612 N LEU A 42 -6.616 5.787 3.771 1.00 0.00 N ATOM 613 CA LEU A 42 -7.925 6.360 3.479 1.00 0.00 C ATOM 614 C LEU A 42 -8.554 5.690 2.262 1.00 0.00 C ATOM 615 O LEU A 42 -9.763 5.777 2.048 1.00 0.00 O ATOM 616 CB LEU A 42 -7.802 7.866 3.239 1.00 0.00 C ATOM 617 CG LEU A 42 -7.307 8.697 4.424 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.244 10.170 4.054 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.206 8.487 5.635 1.00 0.00 C ATOM 0 H LEU A 42 -5.834 6.423 3.617 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.570 6.186 4.340 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.124 8.026 2.401 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.778 8.246 2.937 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.301 8.365 4.681 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.890 10.745 4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.559 10.306 3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.238 10.517 3.770 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.839 9.086 6.469 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.224 8.791 5.390 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.200 7.433 5.914 1.00 0.00 H new ATOM 631 N CYS A 43 -7.726 5.018 1.469 1.00 0.00 N ATOM 632 CA CYS A 43 -8.200 4.331 0.274 1.00 0.00 C ATOM 633 C CYS A 43 -8.725 2.940 0.620 1.00 0.00 C ATOM 634 O CYS A 43 -9.856 2.592 0.282 1.00 0.00 O ATOM 635 CB CYS A 43 -7.075 4.221 -0.757 1.00 0.00 C ATOM 636 SG CYS A 43 -6.989 5.623 -1.916 1.00 0.00 S ATOM 0 H CYS A 43 -6.723 4.935 1.633 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.017 4.914 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.123 4.138 -0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.207 3.301 -1.326 1.00 0.00 H new ATOM 0 HG CYS A 43 -6.006 5.439 -2.747 1.00 0.00 H new ATOM 641 N MET A 44 -7.896 2.151 1.295 1.00 0.00 N ATOM 642 CA MET A 44 -8.278 0.799 1.687 1.00 0.00 C ATOM 643 C MET A 44 -9.612 0.804 2.426 1.00 0.00 C ATOM 644 O MET A 44 -10.272 -0.229 2.542 1.00 0.00 O ATOM 645 CB MET A 44 -7.195 0.177 2.570 1.00 0.00 C ATOM 646 CG MET A 44 -7.162 0.742 3.981 1.00 0.00 C ATOM 647 SD MET A 44 -6.661 -0.480 5.208 1.00 0.00 S ATOM 648 CE MET A 44 -5.058 -0.963 4.570 1.00 0.00 C ATOM 0 H MET A 44 -6.956 2.424 1.582 1.00 0.00 H new ATOM 0 HA MET A 44 -8.387 0.202 0.782 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.355 -0.900 2.622 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.223 0.333 2.102 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.474 1.587 4.014 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.150 1.125 4.238 1.00 0.00 H new ATOM 0 HE1 MET A 44 -4.879 -2.015 4.794 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.036 -0.813 3.491 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.283 -0.356 5.037 1.00 0.00 H new ATOM 658 N PHE A 45 -10.004 1.972 2.924 1.00 0.00 N ATOM 659 CA PHE A 45 -11.259 2.111 3.652 1.00 0.00 C ATOM 660 C PHE A 45 -12.404 2.450 2.703 1.00 0.00 C ATOM 661 O PHE A 45 -13.534 2.000 2.891 1.00 0.00 O ATOM 662 CB PHE A 45 -11.134 3.193 4.726 1.00 0.00 C ATOM 663 CG PHE A 45 -9.960 2.996 5.642 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.556 1.722 6.008 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.261 4.084 6.139 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.476 1.536 6.851 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.180 3.905 6.981 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.788 2.629 7.339 1.00 0.00 C ATOM 0 H PHE A 45 -9.470 2.836 2.836 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.479 1.157 4.132 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.048 4.166 4.242 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.048 3.212 5.319 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.091 0.864 5.630 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.564 5.084 5.865 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.171 0.537 7.127 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.642 4.762 7.359 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.945 2.487 7.999 1.00 0.00 H new ATOM 678 N GLN A 46 -12.103 3.249 1.684 1.00 0.00 N ATOM 679 CA GLN A 46 -13.107 3.650 0.706 1.00 0.00 C ATOM 680 C GLN A 46 -12.759 3.120 -0.681 1.00 0.00 C ATOM 681 O GLN A 46 -13.370 2.166 -1.161 1.00 0.00 O ATOM 682 CB GLN A 46 -13.230 5.175 0.666 1.00 0.00 C ATOM 683 CG GLN A 46 -14.265 5.727 1.633 1.00 0.00 C ATOM 684 CD GLN A 46 -14.865 7.036 1.160 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.516 8.108 1.656 1.00 0.00 O ATOM 686 NE2 GLN A 46 -15.774 6.957 0.195 1.00 0.00 N ATOM 0 H GLN A 46 -11.173 3.631 1.515 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.063 3.223 1.009 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.260 5.616 0.895 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.490 5.484 -0.347 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.061 4.994 1.765 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.802 5.875 2.609 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.034 6.048 -0.188 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.212 7.805 -0.163 1.00 0.00 H new ATOM 695 N GLU A 47 -11.775 3.745 -1.318 1.00 0.00 N ATOM 696 CA GLU A 47 -11.347 3.336 -2.651 1.00 0.00 C ATOM 697 C GLU A 47 -11.288 1.815 -2.760 1.00 0.00 C ATOM 698 O GLU A 47 -12.029 1.208 -3.534 1.00 0.00 O ATOM 699 CB GLU A 47 -9.978 3.935 -2.978 1.00 0.00 C ATOM 700 CG GLU A 47 -10.050 5.338 -3.557 1.00 0.00 C ATOM 701 CD GLU A 47 -8.841 5.682 -4.406 1.00 0.00 C ATOM 702 OE1 GLU A 47 -8.247 4.754 -4.994 1.00 0.00 O ATOM 703 OE2 GLU A 47 -8.489 6.877 -4.482 1.00 0.00 O ATOM 0 H GLU A 47 -11.259 4.536 -0.933 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.078 3.707 -3.369 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.374 3.956 -2.071 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.466 3.284 -3.687 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.952 5.432 -4.161 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.135 6.059 -2.744 1.00 0.00 H new ATOM 710 N HIS A 48 -10.401 1.206 -1.980 1.00 0.00 N ATOM 711 CA HIS A 48 -10.244 -0.244 -1.988 1.00 0.00 C ATOM 712 C HIS A 48 -10.749 -0.853 -0.683 1.00 0.00 C ATOM 713 O HIS A 48 -9.963 -1.195 0.200 1.00 0.00 O ATOM 714 CB HIS A 48 -8.777 -0.619 -2.204 1.00 0.00 C ATOM 715 CG HIS A 48 -8.130 0.123 -3.333 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.686 -0.496 -4.483 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.855 1.439 -3.485 1.00 0.00 C ATOM 718 CE1 HIS A 48 -7.163 0.408 -5.292 1.00 0.00 C ATOM 719 NE2 HIS A 48 -7.254 1.591 -4.711 1.00 0.00 N ATOM 0 H HIS A 48 -9.780 1.694 -1.334 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.839 -0.644 -2.810 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.222 -0.424 -1.286 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.709 -1.690 -2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.068 2.224 -2.775 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.734 0.213 -6.264 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.931 2.473 -5.108 1.00 0.00 H new ATOM 727 N LYS A 49 -12.067 -0.984 -0.569 1.00 0.00 N ATOM 728 CA LYS A 49 -12.678 -1.552 0.627 1.00 0.00 C ATOM 729 C LYS A 49 -12.829 -3.064 0.496 1.00 0.00 C ATOM 730 O LYS A 49 -12.495 -3.812 1.414 1.00 0.00 O ATOM 731 CB LYS A 49 -14.046 -0.912 0.877 1.00 0.00 C ATOM 732 CG LYS A 49 -14.676 -1.321 2.198 1.00 0.00 C ATOM 733 CD LYS A 49 -15.727 -0.320 2.647 1.00 0.00 C ATOM 734 CE LYS A 49 -15.922 -0.355 4.155 1.00 0.00 C ATOM 735 NZ LYS A 49 -16.932 0.642 4.608 1.00 0.00 N ATOM 0 H LYS A 49 -12.732 -0.705 -1.290 1.00 0.00 H new ATOM 0 HA LYS A 49 -12.024 -1.343 1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.940 0.173 0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.719 -1.183 0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.131 -2.306 2.096 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.902 -1.405 2.961 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.430 0.683 2.341 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.673 -0.537 2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.237 -1.354 4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.970 -0.158 4.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.036 0.586 5.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.620 1.598 4.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.847 0.439 4.157 1.00 0.00 H new ATOM 749 N ASN A 50 -13.331 -3.507 -0.652 1.00 0.00 N ATOM 750 CA ASN A 50 -13.524 -4.931 -0.903 1.00 0.00 C ATOM 751 C ASN A 50 -12.188 -5.626 -1.146 1.00 0.00 C ATOM 752 O ASN A 50 -11.857 -6.609 -0.481 1.00 0.00 O ATOM 753 CB ASN A 50 -14.445 -5.137 -2.107 1.00 0.00 C ATOM 754 CG ASN A 50 -15.895 -4.828 -1.785 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.124 -3.713 -1.101 1.00 0.00 O flip ATOM 756 ND2 ASN A 50 -16.798 -5.582 -2.148 1.00 0.00 N flip ATOM 0 H ASN A 50 -13.611 -2.901 -1.423 1.00 0.00 H new ATOM 0 HA ASN A 50 -13.987 -5.371 -0.020 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.114 -4.500 -2.927 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.364 -6.168 -2.451 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -16.576 -6.429 -2.672 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -17.768 -5.360 -1.925 1.00 0.00 H new ATOM 763 N HIS A 51 -11.423 -5.109 -2.102 1.00 0.00 N ATOM 764 CA HIS A 51 -10.122 -5.680 -2.433 1.00 0.00 C ATOM 765 C HIS A 51 -9.343 -6.025 -1.167 1.00 0.00 C ATOM 766 O HIS A 51 -9.646 -5.525 -0.084 1.00 0.00 O ATOM 767 CB HIS A 51 -9.317 -4.704 -3.291 1.00 0.00 C ATOM 768 CG HIS A 51 -9.980 -4.359 -4.589 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.592 -3.293 -5.372 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.010 -4.948 -5.240 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.356 -3.240 -6.449 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.224 -4.233 -6.393 1.00 0.00 N ATOM 0 H HIS A 51 -11.681 -4.296 -2.661 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.288 -6.597 -2.998 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.149 -3.788 -2.724 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.338 -5.136 -3.496 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.561 -5.818 -4.914 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.283 -2.509 -7.240 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -11.938 -4.436 -7.093 1.00 0.00 H new ATOM 780 N SER A 52 -8.339 -6.884 -1.312 1.00 0.00 N ATOM 781 CA SER A 52 -7.519 -7.299 -0.179 1.00 0.00 C ATOM 782 C SER A 52 -6.242 -6.469 -0.100 1.00 0.00 C ATOM 783 O SER A 52 -5.248 -6.771 -0.761 1.00 0.00 O ATOM 784 CB SER A 52 -7.170 -8.784 -0.294 1.00 0.00 C ATOM 785 OG SER A 52 -8.150 -9.589 0.339 1.00 0.00 O ATOM 0 H SER A 52 -8.074 -7.306 -2.202 1.00 0.00 H new ATOM 0 HA SER A 52 -8.093 -7.137 0.733 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.090 -9.062 -1.345 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.196 -8.968 0.159 1.00 0.00 H new ATOM 0 HG SER A 52 -7.905 -10.534 0.250 1.00 0.00 H new ATOM 791 N THR A 53 -6.275 -5.420 0.716 1.00 0.00 N ATOM 792 CA THR A 53 -5.122 -4.544 0.883 1.00 0.00 C ATOM 793 C THR A 53 -4.180 -5.075 1.957 1.00 0.00 C ATOM 794 O THR A 53 -4.620 -5.626 2.966 1.00 0.00 O ATOM 795 CB THR A 53 -5.553 -3.113 1.255 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.494 -3.149 2.333 1.00 0.00 O ATOM 797 CG2 THR A 53 -6.171 -2.406 0.058 1.00 0.00 C ATOM 0 H THR A 53 -7.089 -5.156 1.272 1.00 0.00 H new ATOM 0 HA THR A 53 -4.601 -4.521 -0.074 1.00 0.00 H new ATOM 0 HB THR A 53 -4.667 -2.560 1.566 1.00 0.00 H new ATOM 0 HG1 THR A 53 -7.402 -3.046 1.978 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.468 -1.397 0.345 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.442 -2.354 -0.750 1.00 0.00 H new ATOM 0 HG23 THR A 53 -7.047 -2.960 -0.279 1.00 0.00 H new ATOM 805 N VAL A 54 -2.880 -4.905 1.735 1.00 0.00 N ATOM 806 CA VAL A 54 -1.875 -5.365 2.685 1.00 0.00 C ATOM 807 C VAL A 54 -0.762 -4.336 2.849 1.00 0.00 C ATOM 808 O VAL A 54 -0.260 -3.786 1.869 1.00 0.00 O ATOM 809 CB VAL A 54 -1.259 -6.706 2.245 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.315 -7.801 2.233 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.606 -6.569 0.879 1.00 0.00 C ATOM 0 H VAL A 54 -2.499 -4.452 0.905 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.382 -5.503 3.640 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.489 -6.985 2.964 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.861 -8.741 1.920 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.732 -7.915 3.234 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.110 -7.532 1.537 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.176 -7.526 0.584 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.354 -6.266 0.147 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.181 -5.816 0.926 1.00 0.00 H new ATOM 821 N THR A 55 -0.379 -4.080 4.097 1.00 0.00 N ATOM 822 CA THR A 55 0.675 -3.117 4.390 1.00 0.00 C ATOM 823 C THR A 55 1.882 -3.330 3.484 1.00 0.00 C ATOM 824 O THR A 55 2.359 -4.453 3.321 1.00 0.00 O ATOM 825 CB THR A 55 1.128 -3.211 5.859 1.00 0.00 C ATOM 826 OG1 THR A 55 1.208 -4.583 6.261 1.00 0.00 O ATOM 827 CG2 THR A 55 0.164 -2.466 6.771 1.00 0.00 C ATOM 0 H THR A 55 -0.783 -4.526 4.920 1.00 0.00 H new ATOM 0 HA THR A 55 0.258 -2.127 4.208 1.00 0.00 H new ATOM 0 HB THR A 55 2.113 -2.751 5.942 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.498 -4.634 7.196 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.504 -2.546 7.803 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.127 -1.416 6.482 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.831 -2.902 6.682 1.00 0.00 H new ATOM 835 N VAL A 56 2.373 -2.244 2.895 1.00 0.00 N ATOM 836 CA VAL A 56 3.526 -2.311 2.006 1.00 0.00 C ATOM 837 C VAL A 56 4.587 -3.259 2.554 1.00 0.00 C ATOM 838 O VAL A 56 5.117 -4.099 1.827 1.00 0.00 O ATOM 839 CB VAL A 56 4.155 -0.921 1.796 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.393 -1.021 0.918 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.139 0.037 1.192 1.00 0.00 C ATOM 0 H VAL A 56 1.990 -1.307 3.018 1.00 0.00 H new ATOM 0 HA VAL A 56 3.166 -2.687 1.048 1.00 0.00 H new ATOM 0 HB VAL A 56 4.459 -0.529 2.767 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.823 -0.029 0.781 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.126 -1.672 1.395 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.118 -1.434 -0.052 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.600 1.014 1.050 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.803 -0.349 0.230 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.285 0.132 1.863 1.00 0.00 H new ATOM 851 N GLU A 57 4.892 -3.118 3.840 1.00 0.00 N ATOM 852 CA GLU A 57 5.891 -3.963 4.484 1.00 0.00 C ATOM 853 C GLU A 57 5.592 -5.440 4.244 1.00 0.00 C ATOM 854 O GLU A 57 6.499 -6.238 4.014 1.00 0.00 O ATOM 855 CB GLU A 57 5.939 -3.679 5.987 1.00 0.00 C ATOM 856 CG GLU A 57 6.651 -2.383 6.339 1.00 0.00 C ATOM 857 CD GLU A 57 5.784 -1.160 6.112 1.00 0.00 C ATOM 858 OE1 GLU A 57 4.715 -1.063 6.750 1.00 0.00 O ATOM 859 OE2 GLU A 57 6.175 -0.300 5.295 1.00 0.00 O ATOM 0 H GLU A 57 4.462 -2.428 4.456 1.00 0.00 H new ATOM 0 HA GLU A 57 6.862 -3.731 4.046 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.921 -3.641 6.374 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.440 -4.507 6.489 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.961 -2.415 7.384 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.558 -2.297 5.740 1.00 0.00 H new ATOM 866 N GLU A 58 4.312 -5.795 4.301 1.00 0.00 N ATOM 867 CA GLU A 58 3.893 -7.176 4.091 1.00 0.00 C ATOM 868 C GLU A 58 4.148 -7.609 2.650 1.00 0.00 C ATOM 869 O GLU A 58 4.661 -8.699 2.400 1.00 0.00 O ATOM 870 CB GLU A 58 2.409 -7.339 4.429 1.00 0.00 C ATOM 871 CG GLU A 58 2.038 -8.742 4.879 1.00 0.00 C ATOM 872 CD GLU A 58 2.460 -9.027 6.308 1.00 0.00 C ATOM 873 OE1 GLU A 58 3.652 -9.326 6.527 1.00 0.00 O ATOM 874 OE2 GLU A 58 1.596 -8.949 7.207 1.00 0.00 O ATOM 0 H GLU A 58 3.548 -5.146 4.491 1.00 0.00 H new ATOM 0 HA GLU A 58 4.481 -7.812 4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.144 -6.632 5.216 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.815 -7.078 3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.960 -8.875 4.789 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.506 -9.468 4.214 1.00 0.00 H new