USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 258 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 22 CYS SG : rot -154:sc= -0.921! USER MOD Set 1.2: A 25 CYS SG : rot 123:sc= 0.0642 USER MOD Set 1.3: A 36 CYS SG : rot 134:sc= 0.0912! USER MOD Set 1.4: A 39 CYS SG : rot 34:sc= -0.212 USER MOD Single : A 19 LYS NZ :NH3+ 147:sc= -0.273 (180deg=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 154:sc= 1.15 (180deg=0.907) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -1.6! C(o=-1.6!,f=-9.1!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.0394 X(o=-0.039,f=-0.017) USER MOD Single : A 41 SER OG : rot -170:sc= -1.15 USER MOD Single : A 42 THR OG1 : rot 6:sc= 1.08 USER MOD Single : A 43 ASN : amide:sc= 1.03 K(o=1,f=-5.5!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.216 -1.121 -0.170 1.00 0.00 N ATOM 310 CA LYS A 19 -0.120 -0.159 -0.133 1.00 0.00 C ATOM 311 C LYS A 19 -0.561 1.218 -0.631 1.00 0.00 C ATOM 312 O LYS A 19 -1.683 1.389 -1.106 1.00 0.00 O ATOM 313 CB LYS A 19 1.032 -0.664 -0.997 1.00 0.00 C ATOM 314 CG LYS A 19 1.607 -1.993 -0.541 1.00 0.00 C ATOM 315 CD LYS A 19 2.360 -1.857 0.770 1.00 0.00 C ATOM 316 CE LYS A 19 3.572 -2.776 0.799 1.00 0.00 C ATOM 317 NZ LYS A 19 4.518 -2.485 -0.317 1.00 0.00 N ATOM 0 HA LYS A 19 0.202 -0.057 0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.685 -0.763 -2.026 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.826 0.083 -0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.801 -2.718 -0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.277 -2.382 -1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.679 -0.824 0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.697 -2.097 1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.089 -2.664 1.752 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.243 -3.813 0.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.492 -2.667 -0.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.296 -3.096 -1.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.426 -1.488 -0.599 1.00 0.00 H new ATOM 331 N LYS A 20 0.332 2.198 -0.526 1.00 0.00 N ATOM 332 CA LYS A 20 0.051 3.546 -1.010 1.00 0.00 C ATOM 333 C LYS A 20 0.766 3.774 -2.320 1.00 0.00 C ATOM 334 O LYS A 20 1.957 3.508 -2.435 1.00 0.00 O ATOM 335 CB LYS A 20 0.519 4.601 -0.011 1.00 0.00 C ATOM 336 CG LYS A 20 0.047 4.347 1.408 1.00 0.00 C ATOM 337 CD LYS A 20 0.699 5.301 2.387 1.00 0.00 C ATOM 338 CE LYS A 20 2.202 5.083 2.460 1.00 0.00 C ATOM 339 NZ LYS A 20 2.833 5.997 3.447 1.00 0.00 N ATOM 0 H LYS A 20 1.256 2.084 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.027 3.636 -1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.608 4.640 -0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.162 5.579 -0.334 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.036 4.457 1.458 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.277 3.320 1.691 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.493 6.329 2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.262 5.164 3.376 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.409 4.049 2.735 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.643 5.246 1.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.712 5.570 3.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.050 6.905 2.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.179 6.156 4.240 1.00 0.00 H new ATOM 353 N VAL A 21 0.053 4.287 -3.293 1.00 0.00 N ATOM 354 CA VAL A 21 0.624 4.507 -4.595 1.00 0.00 C ATOM 355 C VAL A 21 0.838 5.998 -4.835 1.00 0.00 C ATOM 356 O VAL A 21 -0.067 6.810 -4.648 1.00 0.00 O ATOM 357 CB VAL A 21 -0.247 3.882 -5.708 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.667 4.419 -5.673 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.385 4.105 -7.070 1.00 0.00 C ATOM 0 H VAL A 21 -0.926 4.560 -3.205 1.00 0.00 H new ATOM 0 HA VAL A 21 1.594 4.010 -4.627 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.300 2.809 -5.525 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.250 3.957 -6.470 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.120 4.186 -4.710 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.651 5.500 -5.815 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.243 3.658 -7.840 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.481 5.175 -7.256 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.372 3.643 -7.093 1.00 0.00 H new ATOM 369 N CYS A 22 2.065 6.351 -5.167 1.00 0.00 N ATOM 370 CA CYS A 22 2.420 7.716 -5.523 1.00 0.00 C ATOM 371 C CYS A 22 1.582 8.202 -6.696 1.00 0.00 C ATOM 372 O CYS A 22 1.480 7.515 -7.705 1.00 0.00 O ATOM 373 CB CYS A 22 3.903 7.744 -5.888 1.00 0.00 C ATOM 374 SG CYS A 22 4.517 9.278 -6.663 1.00 0.00 S ATOM 0 H CYS A 22 2.848 5.698 -5.198 1.00 0.00 H new ATOM 0 HA CYS A 22 2.226 8.378 -4.679 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.482 7.563 -4.982 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.104 6.914 -6.566 1.00 0.00 H new ATOM 0 HG CYS A 22 5.552 9.007 -7.402 1.00 0.00 H new ATOM 379 N ARG A 23 0.977 9.376 -6.573 1.00 0.00 N ATOM 380 CA ARG A 23 0.199 9.916 -7.688 1.00 0.00 C ATOM 381 C ARG A 23 1.088 10.718 -8.639 1.00 0.00 C ATOM 382 O ARG A 23 0.602 11.380 -9.554 1.00 0.00 O ATOM 383 CB ARG A 23 -0.998 10.748 -7.215 1.00 0.00 C ATOM 384 CG ARG A 23 -0.693 11.794 -6.159 1.00 0.00 C ATOM 385 CD ARG A 23 -1.950 12.593 -5.823 1.00 0.00 C ATOM 386 NE ARG A 23 -1.789 13.406 -4.617 1.00 0.00 N ATOM 387 CZ ARG A 23 -2.798 13.825 -3.848 1.00 0.00 C ATOM 388 NH1 ARG A 23 -4.056 13.576 -4.198 1.00 0.00 N ATOM 389 NH2 ARG A 23 -2.546 14.512 -2.735 1.00 0.00 N ATOM 0 H ARG A 23 1.005 9.962 -5.738 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.206 9.065 -8.235 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.435 11.247 -8.080 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.756 10.070 -6.821 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.310 11.311 -5.260 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.087 12.465 -6.518 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.201 13.240 -6.663 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.787 11.908 -5.687 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.842 13.671 -4.345 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.254 13.063 -5.057 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.823 13.898 -3.608 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.583 14.718 -2.470 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.316 14.832 -2.148 1.00 0.00 H new ATOM 403 N LYS A 24 2.394 10.643 -8.416 1.00 0.00 N ATOM 404 CA LYS A 24 3.368 11.242 -9.319 1.00 0.00 C ATOM 405 C LYS A 24 3.931 10.171 -10.260 1.00 0.00 C ATOM 406 O LYS A 24 3.885 10.321 -11.482 1.00 0.00 O ATOM 407 CB LYS A 24 4.499 11.906 -8.519 1.00 0.00 C ATOM 408 CG LYS A 24 4.015 12.922 -7.500 1.00 0.00 C ATOM 409 CD LYS A 24 3.533 14.203 -8.156 1.00 0.00 C ATOM 410 CE LYS A 24 4.678 14.940 -8.833 1.00 0.00 C ATOM 411 NZ LYS A 24 4.252 16.249 -9.385 1.00 0.00 N ATOM 0 H LYS A 24 2.805 10.170 -7.611 1.00 0.00 H new ATOM 0 HA LYS A 24 2.875 12.010 -9.916 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.070 11.133 -8.004 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.181 12.398 -9.212 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.205 12.489 -6.913 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.823 13.152 -6.806 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.762 13.970 -8.891 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.075 14.848 -7.406 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.483 15.095 -8.115 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.081 14.323 -9.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.064 16.716 -9.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.502 16.101 -10.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.891 16.849 -8.616 1.00 0.00 H new ATOM 425 N CYS A 25 4.435 9.076 -9.685 1.00 0.00 N ATOM 426 CA CYS A 25 4.975 7.972 -10.481 1.00 0.00 C ATOM 427 C CYS A 25 3.917 6.915 -10.702 1.00 0.00 C ATOM 428 O CYS A 25 3.710 6.424 -11.812 1.00 0.00 O ATOM 429 CB CYS A 25 6.132 7.247 -9.778 1.00 0.00 C ATOM 430 SG CYS A 25 7.389 8.293 -8.999 1.00 0.00 S ATOM 0 H CYS A 25 4.480 8.931 -8.676 1.00 0.00 H new ATOM 0 HA CYS A 25 5.318 8.426 -11.411 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.711 6.594 -9.014 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.626 6.606 -10.508 1.00 0.00 H new ATOM 0 HG CYS A 25 7.481 7.994 -7.737 1.00 0.00 H new ATOM 435 N GLY A 26 3.244 6.585 -9.616 1.00 0.00 N ATOM 436 CA GLY A 26 2.554 5.328 -9.527 1.00 0.00 C ATOM 437 C GLY A 26 3.371 4.352 -8.705 1.00 0.00 C ATOM 438 O GLY A 26 3.148 3.143 -8.741 1.00 0.00 O ATOM 0 H GLY A 26 3.165 7.175 -8.788 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.575 5.472 -9.070 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.384 4.924 -10.525 1.00 0.00 H new ATOM 442 N ALA A 27 4.332 4.905 -7.962 1.00 0.00 N ATOM 443 CA ALA A 27 5.226 4.117 -7.121 1.00 0.00 C ATOM 444 C ALA A 27 4.528 3.705 -5.839 1.00 0.00 C ATOM 445 O ALA A 27 4.149 4.552 -5.025 1.00 0.00 O ATOM 446 CB ALA A 27 6.501 4.903 -6.805 1.00 0.00 C ATOM 0 H ALA A 27 4.509 5.909 -7.928 1.00 0.00 H new ATOM 0 HA ALA A 27 5.503 3.216 -7.668 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.155 4.298 -6.177 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.016 5.149 -7.733 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.241 5.822 -6.279 1.00 0.00 H new ATOM 452 N LEU A 28 4.349 2.408 -5.671 1.00 0.00 N ATOM 453 CA LEU A 28 3.665 1.882 -4.509 1.00 0.00 C ATOM 454 C LEU A 28 4.647 1.711 -3.359 1.00 0.00 C ATOM 455 O LEU A 28 5.577 0.906 -3.432 1.00 0.00 O ATOM 456 CB LEU A 28 2.983 0.553 -4.839 1.00 0.00 C ATOM 457 CG LEU A 28 2.111 0.573 -6.097 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.875 0.026 -7.291 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.825 -0.207 -5.872 1.00 0.00 C ATOM 0 H LEU A 28 4.670 1.698 -6.329 1.00 0.00 H new ATOM 0 HA LEU A 28 2.894 2.591 -4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.750 -0.213 -4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.366 0.257 -3.991 1.00 0.00 H new ATOM 0 HG LEU A 28 1.846 1.608 -6.312 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.236 0.050 -8.174 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.760 0.637 -7.467 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.178 -1.002 -7.090 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.220 -0.180 -6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.065 -1.241 -5.627 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.267 0.241 -5.050 1.00 0.00 H new ATOM 471 N ASN A 29 4.444 2.477 -2.305 1.00 0.00 N ATOM 472 CA ASN A 29 5.329 2.450 -1.163 1.00 0.00 C ATOM 473 C ASN A 29 4.664 1.688 -0.034 1.00 0.00 C ATOM 474 O ASN A 29 3.434 1.595 0.017 1.00 0.00 O ATOM 475 CB ASN A 29 5.668 3.877 -0.726 1.00 0.00 C ATOM 476 CG ASN A 29 6.566 4.587 -1.724 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.780 4.612 -1.568 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.980 5.156 -2.769 1.00 0.00 N ATOM 0 H ASN A 29 3.666 3.131 -2.218 1.00 0.00 H new ATOM 0 HA ASN A 29 6.258 1.948 -1.432 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.746 4.445 -0.602 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.159 3.850 0.247 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.544 5.633 -3.473 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.966 5.117 -2.869 1.00 0.00 H new ATOM 485 N PRO A 30 5.450 1.096 0.869 1.00 0.00 N ATOM 486 CA PRO A 30 4.899 0.351 1.992 1.00 0.00 C ATOM 487 C PRO A 30 4.093 1.248 2.924 1.00 0.00 C ATOM 488 O PRO A 30 4.336 2.450 3.011 1.00 0.00 O ATOM 489 CB PRO A 30 6.129 -0.218 2.704 1.00 0.00 C ATOM 490 CG PRO A 30 7.271 0.624 2.257 1.00 0.00 C ATOM 491 CD PRO A 30 6.926 1.111 0.871 1.00 0.00 C ATOM 0 HA PRO A 30 4.204 -0.424 1.667 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.010 -0.176 3.787 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.286 -1.264 2.441 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.424 1.463 2.936 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.197 0.049 2.247 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.319 2.110 0.685 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.337 0.459 0.101 1.00 0.00 H new ATOM 499 N ILE A 31 3.137 0.649 3.622 1.00 0.00 N ATOM 500 CA ILE A 31 2.277 1.370 4.562 1.00 0.00 C ATOM 501 C ILE A 31 3.096 1.973 5.710 1.00 0.00 C ATOM 502 O ILE A 31 2.597 2.779 6.494 1.00 0.00 O ATOM 503 CB ILE A 31 1.190 0.436 5.147 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.789 -0.583 6.138 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.461 -0.287 4.025 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.610 -1.688 5.497 1.00 0.00 C ATOM 0 H ILE A 31 2.933 -0.348 3.556 1.00 0.00 H new ATOM 0 HA ILE A 31 1.796 2.176 4.007 1.00 0.00 H new ATOM 0 HB ILE A 31 0.480 1.054 5.696 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.418 -0.049 6.851 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.977 -1.036 6.707 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.301 -0.941 4.449 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.012 0.443 3.368 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.173 -0.882 3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.990 -2.355 6.271 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.984 -2.253 4.806 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.447 -1.250 4.953 1.00 0.00 H new ATOM 518 N ARG A 32 4.355 1.560 5.797 1.00 0.00 N ATOM 519 CA ARG A 32 5.255 2.016 6.848 1.00 0.00 C ATOM 520 C ARG A 32 6.136 3.158 6.353 1.00 0.00 C ATOM 521 O ARG A 32 6.785 3.836 7.146 1.00 0.00 O ATOM 522 CB ARG A 32 6.142 0.862 7.309 1.00 0.00 C ATOM 523 CG ARG A 32 5.406 -0.460 7.413 1.00 0.00 C ATOM 524 CD ARG A 32 6.295 -1.556 7.967 1.00 0.00 C ATOM 525 NE ARG A 32 7.513 -1.728 7.181 1.00 0.00 N ATOM 526 CZ ARG A 32 8.650 -2.223 7.670 1.00 0.00 C ATOM 527 NH1 ARG A 32 8.730 -2.580 8.948 1.00 0.00 N ATOM 528 NH2 ARG A 32 9.706 -2.339 6.878 1.00 0.00 N ATOM 0 H ARG A 32 4.779 0.902 5.143 1.00 0.00 H new ATOM 0 HA ARG A 32 4.650 2.374 7.681 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.974 0.752 6.613 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.570 1.108 8.281 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.533 -0.341 8.055 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.040 -0.751 6.428 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.560 -1.320 8.998 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.742 -2.495 7.987 1.00 0.00 H new ATOM 0 HE ARG A 32 7.493 -1.453 6.199 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.919 -2.476 9.558 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.602 -2.958 9.318 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.645 -2.050 5.902 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.580 -2.717 7.245 1.00 0.00 H new ATOM 542 N ALA A 33 6.167 3.351 5.040 1.00 0.00 N ATOM 543 CA ALA A 33 6.988 4.393 4.437 1.00 0.00 C ATOM 544 C ALA A 33 6.344 5.752 4.623 1.00 0.00 C ATOM 545 O ALA A 33 5.123 5.860 4.713 1.00 0.00 O ATOM 546 CB ALA A 33 7.203 4.124 2.957 1.00 0.00 C ATOM 0 H ALA A 33 5.631 2.798 4.371 1.00 0.00 H new ATOM 0 HA ALA A 33 7.956 4.388 4.937 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.819 4.915 2.529 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.705 3.165 2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.239 4.099 2.448 1.00 0.00 H new ATOM 552 N THR A 34 7.163 6.782 4.666 1.00 0.00 N ATOM 553 CA THR A 34 6.670 8.131 4.865 1.00 0.00 C ATOM 554 C THR A 34 6.332 8.797 3.536 1.00 0.00 C ATOM 555 O THR A 34 5.376 9.572 3.444 1.00 0.00 O ATOM 556 CB THR A 34 7.694 8.987 5.652 1.00 0.00 C ATOM 557 OG1 THR A 34 7.295 10.363 5.670 1.00 0.00 O ATOM 558 CG2 THR A 34 9.090 8.867 5.054 1.00 0.00 C ATOM 0 H THR A 34 8.176 6.712 4.566 1.00 0.00 H new ATOM 0 HA THR A 34 5.755 8.062 5.453 1.00 0.00 H new ATOM 0 HB THR A 34 7.720 8.608 6.674 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.953 10.888 6.173 1.00 0.00 H new ATOM 0 HG21 THR A 34 9.786 9.479 5.628 1.00 0.00 H new ATOM 0 HG22 THR A 34 9.411 7.826 5.086 1.00 0.00 H new ATOM 0 HG23 THR A 34 9.073 9.210 4.020 1.00 0.00 H new ATOM 566 N LYS A 35 7.086 8.472 2.495 1.00 0.00 N ATOM 567 CA LYS A 35 6.898 9.120 1.215 1.00 0.00 C ATOM 568 C LYS A 35 7.346 8.236 0.067 1.00 0.00 C ATOM 569 O LYS A 35 7.770 7.100 0.266 1.00 0.00 O ATOM 570 CB LYS A 35 7.659 10.442 1.187 1.00 0.00 C ATOM 571 CG LYS A 35 9.159 10.305 1.389 1.00 0.00 C ATOM 572 CD LYS A 35 9.801 11.661 1.617 1.00 0.00 C ATOM 573 CE LYS A 35 11.193 11.532 2.213 1.00 0.00 C ATOM 574 NZ LYS A 35 11.778 12.858 2.540 1.00 0.00 N ATOM 0 H LYS A 35 7.825 7.770 2.515 1.00 0.00 H new ATOM 0 HA LYS A 35 5.832 9.309 1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.476 10.933 0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.258 11.095 1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.357 9.656 2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.606 9.829 0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.859 12.200 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.174 12.253 2.283 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.147 10.922 3.115 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.843 11.011 1.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.727 12.728 2.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.845 13.431 1.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.171 13.344 3.231 1.00 0.00 H new ATOM 588 N CYS A 36 7.230 8.780 -1.133 1.00 0.00 N ATOM 589 CA CYS A 36 7.617 8.083 -2.347 1.00 0.00 C ATOM 590 C CYS A 36 9.104 7.786 -2.332 1.00 0.00 C ATOM 591 O CYS A 36 9.908 8.678 -2.090 1.00 0.00 O ATOM 592 CB CYS A 36 7.303 8.957 -3.555 1.00 0.00 C ATOM 593 SG CYS A 36 7.721 8.207 -5.163 1.00 0.00 S ATOM 0 H CYS A 36 6.864 9.719 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 36 7.062 7.147 -2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.240 9.198 -3.546 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.844 9.898 -3.456 1.00 0.00 H new ATOM 0 HG CYS A 36 6.728 8.365 -5.987 1.00 0.00 H new ATOM 598 N ARG A 37 9.473 6.547 -2.599 1.00 0.00 N ATOM 599 CA ARG A 37 10.878 6.185 -2.700 1.00 0.00 C ATOM 600 C ARG A 37 11.427 6.524 -4.090 1.00 0.00 C ATOM 601 O ARG A 37 12.537 6.139 -4.447 1.00 0.00 O ATOM 602 CB ARG A 37 11.065 4.700 -2.359 1.00 0.00 C ATOM 603 CG ARG A 37 10.241 3.757 -3.224 1.00 0.00 C ATOM 604 CD ARG A 37 9.930 2.456 -2.498 1.00 0.00 C ATOM 605 NE ARG A 37 11.126 1.810 -1.959 1.00 0.00 N ATOM 606 CZ ARG A 37 11.192 0.519 -1.634 1.00 0.00 C ATOM 607 NH1 ARG A 37 10.148 -0.279 -1.837 1.00 0.00 N ATOM 608 NH2 ARG A 37 12.305 0.028 -1.104 1.00 0.00 N ATOM 0 H ARG A 37 8.823 5.775 -2.750 1.00 0.00 H new ATOM 0 HA ARG A 37 11.448 6.769 -1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.119 4.444 -2.463 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.800 4.542 -1.313 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.310 4.246 -3.510 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.783 3.540 -4.144 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.233 2.656 -1.685 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.431 1.772 -3.184 1.00 0.00 H new ATOM 0 HE ARG A 37 11.960 2.382 -1.824 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.291 0.096 -2.243 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.204 -1.266 -1.586 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.107 0.638 -0.946 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.358 -0.960 -0.854 1.00 0.00 H new ATOM 622 N ARG A 38 10.631 7.259 -4.863 1.00 0.00 N ATOM 623 CA ARG A 38 11.054 7.751 -6.176 1.00 0.00 C ATOM 624 C ARG A 38 11.107 9.283 -6.212 1.00 0.00 C ATOM 625 O ARG A 38 12.029 9.860 -6.784 1.00 0.00 O ATOM 626 CB ARG A 38 10.119 7.246 -7.277 1.00 0.00 C ATOM 627 CG ARG A 38 10.618 6.009 -8.010 1.00 0.00 C ATOM 628 CD ARG A 38 10.739 4.800 -7.094 1.00 0.00 C ATOM 629 NE ARG A 38 11.086 3.595 -7.843 1.00 0.00 N ATOM 630 CZ ARG A 38 11.822 2.592 -7.362 1.00 0.00 C ATOM 631 NH1 ARG A 38 12.312 2.651 -6.130 1.00 0.00 N ATOM 632 NH2 ARG A 38 12.083 1.541 -8.125 1.00 0.00 N ATOM 0 H ARG A 38 9.683 7.530 -4.602 1.00 0.00 H new ATOM 0 HA ARG A 38 12.058 7.365 -6.354 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.147 7.025 -6.837 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.967 8.046 -8.002 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.936 5.775 -8.828 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.589 6.222 -8.456 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.499 4.991 -6.336 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.797 4.645 -6.568 1.00 0.00 H new ATOM 0 HE ARG A 38 10.742 3.515 -8.800 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.126 3.466 -5.546 1.00 0.00 H new ATOM 0 HH12 ARG A 38 12.874 1.881 -5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.721 1.500 -9.078 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.646 0.773 -7.760 1.00 0.00 H new ATOM 646 N CYS A 39 10.115 9.936 -5.606 1.00 0.00 N ATOM 647 CA CYS A 39 10.085 11.405 -5.550 1.00 0.00 C ATOM 648 C CYS A 39 10.604 11.873 -4.209 1.00 0.00 C ATOM 649 O CYS A 39 11.337 12.856 -4.116 1.00 0.00 O ATOM 650 CB CYS A 39 8.669 11.985 -5.672 1.00 0.00 C ATOM 651 SG CYS A 39 7.668 11.453 -7.089 1.00 0.00 S ATOM 0 H CYS A 39 9.326 9.479 -5.149 1.00 0.00 H new ATOM 0 HA CYS A 39 10.694 11.745 -6.388 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.123 11.736 -4.762 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.752 13.071 -5.707 1.00 0.00 H new ATOM 0 HG CYS A 39 7.955 10.220 -7.384 1.00 0.00 H new ATOM 656 N HIS A 40 10.198 11.140 -3.170 1.00 0.00 N ATOM 657 CA HIS A 40 10.315 11.604 -1.797 1.00 0.00 C ATOM 658 C HIS A 40 9.459 12.858 -1.628 1.00 0.00 C ATOM 659 O HIS A 40 9.852 13.823 -0.983 1.00 0.00 O ATOM 660 CB HIS A 40 11.775 11.877 -1.415 1.00 0.00 C ATOM 661 CG HIS A 40 12.672 10.684 -1.563 1.00 0.00 C ATOM 662 ND1 HIS A 40 13.779 10.669 -2.384 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.626 9.464 -0.979 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.371 9.493 -2.305 1.00 0.00 C ATOM 665 NE2 HIS A 40 13.692 8.743 -1.459 1.00 0.00 N ATOM 0 H HIS A 40 9.782 10.213 -3.262 1.00 0.00 H new ATOM 0 HA HIS A 40 9.958 10.823 -1.126 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.158 12.687 -2.036 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.812 12.222 -0.382 1.00 0.00 H new ATOM 0 HD2 HIS A 40 11.889 9.121 -0.268 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.260 9.195 -2.841 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.921 7.783 -1.203 1.00 0.00 H new ATOM 674 N SER A 41 8.255 12.798 -2.189 1.00 0.00 N ATOM 675 CA SER A 41 7.386 13.964 -2.306 1.00 0.00 C ATOM 676 C SER A 41 6.231 13.908 -1.320 1.00 0.00 C ATOM 677 O SER A 41 5.385 14.800 -1.303 1.00 0.00 O ATOM 678 CB SER A 41 6.834 14.023 -3.729 1.00 0.00 C ATOM 679 OG SER A 41 6.279 12.769 -4.104 1.00 0.00 O ATOM 0 H SER A 41 7.855 11.942 -2.574 1.00 0.00 H new ATOM 0 HA SER A 41 7.973 14.854 -2.080 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.071 14.799 -3.797 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.630 14.296 -4.422 1.00 0.00 H new ATOM 0 HG SER A 41 6.075 12.775 -5.063 1.00 0.00 H new ATOM 685 N THR A 42 6.202 12.846 -0.516 1.00 0.00 N ATOM 686 CA THR A 42 5.094 12.570 0.406 1.00 0.00 C ATOM 687 C THR A 42 3.744 12.602 -0.321 1.00 0.00 C ATOM 688 O THR A 42 2.696 12.821 0.286 1.00 0.00 O ATOM 689 CB THR A 42 5.086 13.547 1.616 1.00 0.00 C ATOM 690 OG1 THR A 42 4.883 14.904 1.196 1.00 0.00 O ATOM 691 CG2 THR A 42 6.400 13.454 2.372 1.00 0.00 C ATOM 0 H THR A 42 6.946 12.149 -0.483 1.00 0.00 H new ATOM 0 HA THR A 42 5.251 11.564 0.796 1.00 0.00 H new ATOM 0 HB THR A 42 4.260 13.257 2.265 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.689 14.924 0.236 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.383 14.142 3.217 1.00 0.00 H new ATOM 0 HG22 THR A 42 6.539 12.436 2.736 1.00 0.00 H new ATOM 0 HG23 THR A 42 7.222 13.717 1.706 1.00 0.00 H new ATOM 699 N ASN A 43 3.779 12.336 -1.626 1.00 0.00 N ATOM 700 CA ASN A 43 2.589 12.421 -2.454 1.00 0.00 C ATOM 701 C ASN A 43 2.093 11.025 -2.815 1.00 0.00 C ATOM 702 O ASN A 43 2.245 10.563 -3.951 1.00 0.00 O ATOM 703 CB ASN A 43 2.882 13.229 -3.724 1.00 0.00 C ATOM 704 CG ASN A 43 1.748 14.166 -4.079 1.00 0.00 C ATOM 705 OD1 ASN A 43 0.596 13.898 -3.767 1.00 0.00 O ATOM 706 ND2 ASN A 43 2.065 15.281 -4.720 1.00 0.00 N ATOM 0 H ASN A 43 4.623 12.060 -2.128 1.00 0.00 H new ATOM 0 HA ASN A 43 1.808 12.931 -1.890 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.797 13.805 -3.583 1.00 0.00 H new ATOM 0 HB3 ASN A 43 3.060 12.546 -4.554 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.337 15.950 -4.970 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.037 15.470 -4.964 1.00 0.00 H new ATOM 713 N LEU A 44 1.539 10.337 -1.828 1.00 0.00 N ATOM 714 CA LEU A 44 1.053 8.978 -2.012 1.00 0.00 C ATOM 715 C LEU A 44 -0.427 8.904 -1.678 1.00 0.00 C ATOM 716 O LEU A 44 -0.941 9.726 -0.921 1.00 0.00 O ATOM 717 CB LEU A 44 1.815 8.016 -1.099 1.00 0.00 C ATOM 718 CG LEU A 44 3.315 8.264 -0.996 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.923 7.374 0.074 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.989 8.025 -2.332 1.00 0.00 C ATOM 0 H LEU A 44 1.414 10.702 -0.884 1.00 0.00 H new ATOM 0 HA LEU A 44 1.210 8.695 -3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.385 8.073 -0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.656 6.999 -1.457 1.00 0.00 H new ATOM 0 HG LEU A 44 3.475 9.305 -0.715 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.995 7.561 0.137 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.459 7.593 1.036 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.752 6.328 -0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.059 8.207 -2.237 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.823 6.994 -2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.570 8.702 -3.077 1.00 0.00 H new ATOM 732 N ARG A 45 -1.107 7.919 -2.236 1.00 0.00 N ATOM 733 CA ARG A 45 -2.492 7.666 -1.883 1.00 0.00 C ATOM 734 C ARG A 45 -2.666 6.196 -1.542 1.00 0.00 C ATOM 735 O ARG A 45 -2.252 5.318 -2.300 1.00 0.00 O ATOM 736 CB ARG A 45 -3.459 8.086 -3.001 1.00 0.00 C ATOM 737 CG ARG A 45 -3.270 7.349 -4.317 1.00 0.00 C ATOM 738 CD ARG A 45 -2.655 8.252 -5.377 1.00 0.00 C ATOM 739 NE ARG A 45 -2.596 7.609 -6.689 1.00 0.00 N ATOM 740 CZ ARG A 45 -3.569 7.681 -7.599 1.00 0.00 C ATOM 741 NH1 ARG A 45 -4.714 8.296 -7.313 1.00 0.00 N ATOM 742 NH2 ARG A 45 -3.396 7.129 -8.790 1.00 0.00 N ATOM 0 H ARG A 45 -0.724 7.282 -2.934 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.738 8.273 -1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.481 7.929 -2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.344 9.155 -3.180 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.630 6.481 -4.161 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.232 6.976 -4.668 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.238 9.170 -5.451 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.649 8.537 -5.069 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.760 7.073 -6.923 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.852 8.716 -6.394 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.454 8.348 -8.013 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.522 6.651 -9.009 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.137 7.181 -9.489 1.00 0.00 H new ATOM 756 N LEU A 46 -3.244 5.940 -0.384 1.00 0.00 N ATOM 757 CA LEU A 46 -3.436 4.583 0.092 1.00 0.00 C ATOM 758 C LEU A 46 -4.512 3.905 -0.747 1.00 0.00 C ATOM 759 O LEU A 46 -5.565 4.491 -0.994 1.00 0.00 O ATOM 760 CB LEU A 46 -3.811 4.619 1.588 1.00 0.00 C ATOM 761 CG LEU A 46 -3.811 3.279 2.343 1.00 0.00 C ATOM 762 CD1 LEU A 46 -5.141 2.558 2.186 1.00 0.00 C ATOM 763 CD2 LEU A 46 -2.675 2.395 1.872 1.00 0.00 C ATOM 0 H LEU A 46 -3.591 6.660 0.249 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.517 4.005 -0.010 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.119 5.292 2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.805 5.057 1.677 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.666 3.497 3.401 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.110 1.614 2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -5.942 3.181 2.585 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.326 2.361 1.130 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.696 1.453 2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.786 2.197 0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.725 2.898 2.050 1.00 0.00 H new ATOM 775 N LYS A 47 -4.221 2.698 -1.227 1.00 0.00 N ATOM 776 CA LYS A 47 -5.179 1.933 -2.016 1.00 0.00 C ATOM 777 C LYS A 47 -6.458 1.703 -1.227 1.00 0.00 C ATOM 778 O LYS A 47 -6.533 0.814 -0.377 1.00 0.00 O ATOM 779 CB LYS A 47 -4.581 0.596 -2.446 1.00 0.00 C ATOM 780 CG LYS A 47 -3.609 0.692 -3.612 1.00 0.00 C ATOM 781 CD LYS A 47 -4.333 0.964 -4.920 1.00 0.00 C ATOM 782 CE LYS A 47 -3.390 0.895 -6.109 1.00 0.00 C ATOM 783 NZ LYS A 47 -4.115 1.025 -7.400 1.00 0.00 N ATOM 0 H LYS A 47 -3.327 2.229 -1.082 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.417 2.510 -2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.066 0.151 -1.595 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.391 -0.081 -2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.888 1.487 -3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.044 -0.237 -3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.136 0.238 -5.049 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.798 1.949 -4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.646 1.688 -6.029 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.850 -0.052 -6.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.436 0.973 -8.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.807 0.254 -7.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.610 1.939 -7.430 1.00 0.00 H new