USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=11 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 -152:sc= -0.48! USER MOD Set 1.2: A 25 CYS SG : rot 131:sc= 0.452 USER MOD Set 1.3: A 36 CYS SG : rot 142:sc= 0.192! USER MOD Set 1.4: A 39 CYS SG : rot -39:sc= 0.976 USER MOD Set 1.5: A 41 SER OG : rot 113:sc= 0.392 USER MOD Single : A 19 LYS NZ :NH3+ 147:sc= -0.517 (180deg=-1.85!) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= 1.31 (180deg=0.904) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -2.67! C(o=-2.7!,f=-9.5!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -154:sc= -0.1 (180deg=-0.71) USER MOD Single : A 40 HIS : no HD1:sc= -0.0185 X(o=-0.018,f=-0.0023) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0103 USER MOD Single : A 43 ASN : amide:sc= -0.574 K(o=-0.57,f=-2.1) USER MOD Single : A 47 LYS NZ :NH3+ 164:sc= -0.0319 (180deg=-0.228) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.236 -1.353 -0.753 1.00 0.00 N ATOM 310 CA LYS A 19 -0.160 -0.374 -0.681 1.00 0.00 C ATOM 311 C LYS A 19 -0.618 0.997 -1.168 1.00 0.00 C ATOM 312 O LYS A 19 -1.761 1.168 -1.594 1.00 0.00 O ATOM 313 CB LYS A 19 1.022 -0.844 -1.519 1.00 0.00 C ATOM 314 CG LYS A 19 1.575 -2.191 -1.091 1.00 0.00 C ATOM 315 CD LYS A 19 2.330 -2.108 0.225 1.00 0.00 C ATOM 316 CE LYS A 19 3.518 -3.059 0.221 1.00 0.00 C ATOM 317 NZ LYS A 19 4.345 -2.912 -1.011 1.00 0.00 N ATOM 0 HA LYS A 19 0.139 -0.281 0.363 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.716 -0.902 -2.563 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.816 -0.100 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.756 -2.904 -0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.240 -2.572 -1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.675 -1.087 0.389 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.662 -2.355 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.137 -2.870 1.098 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.161 -4.086 0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.343 -3.094 -0.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.024 -3.594 -1.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.245 -1.946 -1.383 1.00 0.00 H new ATOM 331 N LYS A 20 0.283 1.970 -1.101 1.00 0.00 N ATOM 332 CA LYS A 20 -0.017 3.324 -1.548 1.00 0.00 C ATOM 333 C LYS A 20 0.799 3.646 -2.780 1.00 0.00 C ATOM 334 O LYS A 20 1.996 3.378 -2.823 1.00 0.00 O ATOM 335 CB LYS A 20 0.309 4.345 -0.460 1.00 0.00 C ATOM 336 CG LYS A 20 -0.251 3.980 0.897 1.00 0.00 C ATOM 337 CD LYS A 20 0.261 4.902 1.981 1.00 0.00 C ATOM 338 CE LYS A 20 1.768 4.800 2.126 1.00 0.00 C ATOM 339 NZ LYS A 20 2.259 5.683 3.212 1.00 0.00 N ATOM 0 H LYS A 20 1.229 1.846 -0.741 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.082 3.377 -1.775 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.391 4.448 -0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.083 5.318 -0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.340 4.025 0.865 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.019 2.951 1.137 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.015 5.930 1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.215 4.652 2.929 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.047 3.768 2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.247 5.074 1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.226 5.405 3.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.260 6.670 2.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.636 5.594 4.040 1.00 0.00 H new ATOM 353 N VAL A 21 0.164 4.233 -3.770 1.00 0.00 N ATOM 354 CA VAL A 21 0.848 4.554 -5.001 1.00 0.00 C ATOM 355 C VAL A 21 1.056 6.062 -5.129 1.00 0.00 C ATOM 356 O VAL A 21 0.137 6.851 -4.912 1.00 0.00 O ATOM 357 CB VAL A 21 0.089 3.990 -6.225 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.311 4.568 -6.320 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.863 4.238 -7.509 1.00 0.00 C ATOM 0 H VAL A 21 -0.821 4.497 -3.747 1.00 0.00 H new ATOM 0 HA VAL A 21 1.829 4.080 -4.974 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.003 2.913 -6.087 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.818 4.152 -7.190 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.871 4.316 -5.419 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.251 5.652 -6.419 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.307 3.831 -8.354 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.002 5.310 -7.649 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.836 3.751 -7.447 1.00 0.00 H new ATOM 369 N CYS A 22 2.287 6.450 -5.413 1.00 0.00 N ATOM 370 CA CYS A 22 2.622 7.836 -5.687 1.00 0.00 C ATOM 371 C CYS A 22 1.884 8.316 -6.921 1.00 0.00 C ATOM 372 O CYS A 22 2.005 7.714 -7.983 1.00 0.00 O ATOM 373 CB CYS A 22 4.130 7.945 -5.902 1.00 0.00 C ATOM 374 SG CYS A 22 4.753 9.572 -6.458 1.00 0.00 S ATOM 0 H CYS A 22 3.082 5.813 -5.460 1.00 0.00 H new ATOM 0 HA CYS A 22 2.325 8.460 -4.844 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.628 7.689 -4.967 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.426 7.196 -6.636 1.00 0.00 H new ATOM 0 HG CYS A 22 5.845 9.407 -7.143 1.00 0.00 H new ATOM 379 N ARG A 23 1.132 9.396 -6.794 1.00 0.00 N ATOM 380 CA ARG A 23 0.388 9.915 -7.934 1.00 0.00 C ATOM 381 C ARG A 23 1.321 10.665 -8.891 1.00 0.00 C ATOM 382 O ARG A 23 0.882 11.212 -9.898 1.00 0.00 O ATOM 383 CB ARG A 23 -0.758 10.823 -7.482 1.00 0.00 C ATOM 384 CG ARG A 23 -0.322 12.139 -6.864 1.00 0.00 C ATOM 385 CD ARG A 23 -1.527 12.985 -6.480 1.00 0.00 C ATOM 386 NE ARG A 23 -2.424 13.211 -7.610 1.00 0.00 N ATOM 387 CZ ARG A 23 -3.622 13.790 -7.514 1.00 0.00 C ATOM 388 NH1 ARG A 23 -4.080 14.208 -6.340 1.00 0.00 N ATOM 389 NH2 ARG A 23 -4.362 13.944 -8.599 1.00 0.00 N ATOM 0 H ARG A 23 1.020 9.925 -5.929 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.045 9.066 -8.464 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.395 11.035 -8.341 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.367 10.282 -6.758 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.288 11.946 -5.981 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.302 12.687 -7.569 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.074 12.492 -5.677 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.186 13.945 -6.091 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.114 12.906 -8.533 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.514 14.088 -5.500 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.997 14.649 -6.278 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.016 13.621 -9.502 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.279 14.386 -8.532 1.00 0.00 H new ATOM 403 N LYS A 24 2.610 10.678 -8.564 1.00 0.00 N ATOM 404 CA LYS A 24 3.606 11.370 -9.372 1.00 0.00 C ATOM 405 C LYS A 24 4.390 10.386 -10.235 1.00 0.00 C ATOM 406 O LYS A 24 4.509 10.571 -11.442 1.00 0.00 O ATOM 407 CB LYS A 24 4.571 12.152 -8.474 1.00 0.00 C ATOM 408 CG LYS A 24 3.874 13.115 -7.530 1.00 0.00 C ATOM 409 CD LYS A 24 3.089 14.161 -8.300 1.00 0.00 C ATOM 410 CE LYS A 24 4.007 15.054 -9.119 1.00 0.00 C ATOM 411 NZ LYS A 24 3.305 15.665 -10.276 1.00 0.00 N ATOM 0 H LYS A 24 2.990 10.213 -7.739 1.00 0.00 H new ATOM 0 HA LYS A 24 3.081 12.065 -10.027 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.163 11.447 -7.890 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.267 12.710 -9.101 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.203 12.563 -6.872 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.612 13.604 -6.894 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.375 13.669 -8.960 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.513 14.770 -7.604 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.409 15.842 -8.482 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.855 14.470 -9.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.968 16.266 -10.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.944 14.914 -10.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.511 16.243 -9.934 1.00 0.00 H new ATOM 425 N CYS A 25 4.931 9.344 -9.611 1.00 0.00 N ATOM 426 CA CYS A 25 5.693 8.333 -10.342 1.00 0.00 C ATOM 427 C CYS A 25 4.809 7.155 -10.702 1.00 0.00 C ATOM 428 O CYS A 25 4.986 6.520 -11.740 1.00 0.00 O ATOM 429 CB CYS A 25 6.858 7.780 -9.509 1.00 0.00 C ATOM 430 SG CYS A 25 7.852 9.018 -8.625 1.00 0.00 S ATOM 0 H CYS A 25 4.858 9.177 -8.608 1.00 0.00 H new ATOM 0 HA CYS A 25 6.076 8.827 -11.235 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.457 7.075 -8.780 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.517 7.216 -10.169 1.00 0.00 H new ATOM 0 HG CYS A 25 7.998 8.653 -7.386 1.00 0.00 H new ATOM 435 N GLY A 26 3.847 6.881 -9.834 1.00 0.00 N ATOM 436 CA GLY A 26 3.173 5.606 -9.863 1.00 0.00 C ATOM 437 C GLY A 26 3.942 4.597 -9.044 1.00 0.00 C ATOM 438 O GLY A 26 3.828 3.388 -9.242 1.00 0.00 O ATOM 0 H GLY A 26 3.523 7.522 -9.110 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.162 5.711 -9.470 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.081 5.257 -10.892 1.00 0.00 H new ATOM 442 N ALA A 27 4.741 5.119 -8.119 1.00 0.00 N ATOM 443 CA ALA A 27 5.580 4.295 -7.267 1.00 0.00 C ATOM 444 C ALA A 27 4.800 3.825 -6.057 1.00 0.00 C ATOM 445 O ALA A 27 4.356 4.637 -5.241 1.00 0.00 O ATOM 446 CB ALA A 27 6.817 5.073 -6.830 1.00 0.00 C ATOM 0 H ALA A 27 4.823 6.120 -7.942 1.00 0.00 H new ATOM 0 HA ALA A 27 5.901 3.422 -7.835 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.437 4.443 -6.192 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.388 5.372 -7.709 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.512 5.961 -6.276 1.00 0.00 H new ATOM 452 N LEU A 28 4.630 2.523 -5.947 1.00 0.00 N ATOM 453 CA LEU A 28 3.898 1.947 -4.837 1.00 0.00 C ATOM 454 C LEU A 28 4.830 1.755 -3.652 1.00 0.00 C ATOM 455 O LEU A 28 5.814 1.017 -3.734 1.00 0.00 O ATOM 456 CB LEU A 28 3.261 0.617 -5.245 1.00 0.00 C ATOM 457 CG LEU A 28 2.491 0.652 -6.567 1.00 0.00 C ATOM 458 CD1 LEU A 28 3.360 0.154 -7.711 1.00 0.00 C ATOM 459 CD2 LEU A 28 1.216 -0.165 -6.470 1.00 0.00 C ATOM 0 H LEU A 28 4.990 1.842 -6.615 1.00 0.00 H new ATOM 0 HA LEU A 28 3.098 2.629 -4.549 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.044 -0.138 -5.317 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.582 0.298 -4.454 1.00 0.00 H new ATOM 0 HG LEU A 28 2.218 1.687 -6.771 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.792 0.188 -8.641 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.242 0.789 -7.801 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.670 -0.872 -7.512 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.685 -0.125 -7.421 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.464 -1.200 -6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.581 0.243 -5.683 1.00 0.00 H new ATOM 471 N ASN A 29 4.527 2.431 -2.557 1.00 0.00 N ATOM 472 CA ASN A 29 5.359 2.374 -1.375 1.00 0.00 C ATOM 473 C ASN A 29 4.644 1.575 -0.302 1.00 0.00 C ATOM 474 O ASN A 29 3.412 1.472 -0.322 1.00 0.00 O ATOM 475 CB ASN A 29 5.675 3.788 -0.881 1.00 0.00 C ATOM 476 CG ASN A 29 6.572 4.538 -1.845 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.791 4.504 -1.729 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.980 5.212 -2.815 1.00 0.00 N ATOM 0 H ASN A 29 3.705 3.028 -2.465 1.00 0.00 H new ATOM 0 HA ASN A 29 6.303 1.884 -1.614 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.746 4.341 -0.745 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.158 3.732 0.095 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.541 5.725 -3.496 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.962 5.220 -2.883 1.00 0.00 H new ATOM 485 N PRO A 30 5.386 0.976 0.638 1.00 0.00 N ATOM 486 CA PRO A 30 4.783 0.165 1.682 1.00 0.00 C ATOM 487 C PRO A 30 3.898 0.998 2.594 1.00 0.00 C ATOM 488 O PRO A 30 4.073 2.212 2.714 1.00 0.00 O ATOM 489 CB PRO A 30 5.978 -0.406 2.453 1.00 0.00 C ATOM 490 CG PRO A 30 7.112 0.509 2.146 1.00 0.00 C ATOM 491 CD PRO A 30 6.855 1.049 0.765 1.00 0.00 C ATOM 0 HA PRO A 30 4.135 -0.611 1.275 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.777 -0.439 3.524 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.199 -1.426 2.139 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.168 1.317 2.875 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.063 -0.023 2.185 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.217 2.072 0.659 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.355 0.453 0.001 1.00 0.00 H new ATOM 499 N ILE A 31 2.951 0.335 3.234 1.00 0.00 N ATOM 500 CA ILE A 31 2.056 0.979 4.186 1.00 0.00 C ATOM 501 C ILE A 31 2.858 1.590 5.344 1.00 0.00 C ATOM 502 O ILE A 31 2.375 2.458 6.069 1.00 0.00 O ATOM 503 CB ILE A 31 1.020 -0.033 4.739 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.648 -1.000 5.760 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.393 -0.821 3.596 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.613 -2.010 5.162 1.00 0.00 C ATOM 0 H ILE A 31 2.779 -0.663 3.111 1.00 0.00 H new ATOM 0 HA ILE A 31 1.522 1.773 3.665 1.00 0.00 H new ATOM 0 HB ILE A 31 0.248 0.539 5.255 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.174 -0.418 6.516 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.849 -1.538 6.270 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.333 -1.528 3.997 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.108 -0.135 2.913 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.171 -1.364 3.059 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.007 -2.649 5.952 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.090 -2.622 4.427 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.436 -1.484 4.677 1.00 0.00 H new ATOM 518 N ARG A 32 4.102 1.124 5.482 1.00 0.00 N ATOM 519 CA ARG A 32 5.015 1.573 6.528 1.00 0.00 C ATOM 520 C ARG A 32 5.704 2.886 6.154 1.00 0.00 C ATOM 521 O ARG A 32 6.128 3.641 7.027 1.00 0.00 O ATOM 522 CB ARG A 32 6.080 0.505 6.764 1.00 0.00 C ATOM 523 CG ARG A 32 5.533 -0.819 7.264 1.00 0.00 C ATOM 524 CD ARG A 32 5.282 -0.784 8.761 1.00 0.00 C ATOM 525 NE ARG A 32 6.525 -0.603 9.513 1.00 0.00 N ATOM 526 CZ ARG A 32 6.577 -0.349 10.820 1.00 0.00 C ATOM 527 NH1 ARG A 32 5.453 -0.211 11.521 1.00 0.00 N ATOM 528 NH2 ARG A 32 7.754 -0.234 11.425 1.00 0.00 N ATOM 0 H ARG A 32 4.504 0.419 4.864 1.00 0.00 H new ATOM 0 HA ARG A 32 4.429 1.740 7.432 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.620 0.334 5.833 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.803 0.883 7.487 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.604 -1.051 6.743 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.237 -1.617 7.030 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.593 0.027 8.996 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.800 -1.711 9.071 1.00 0.00 H new ATOM 0 HE ARG A 32 7.406 -0.676 9.005 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.549 -0.300 11.057 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.496 -0.017 12.521 1.00 0.00 H new ATOM 0 HH21 ARG A 32 8.615 -0.340 10.889 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.796 -0.040 12.425 1.00 0.00 H new ATOM 542 N ALA A 33 5.820 3.147 4.855 1.00 0.00 N ATOM 543 CA ALA A 33 6.544 4.319 4.370 1.00 0.00 C ATOM 544 C ALA A 33 5.728 5.580 4.561 1.00 0.00 C ATOM 545 O ALA A 33 4.502 5.551 4.489 1.00 0.00 O ATOM 546 CB ALA A 33 6.902 4.152 2.904 1.00 0.00 C ATOM 0 H ALA A 33 5.422 2.563 4.119 1.00 0.00 H new ATOM 0 HA ALA A 33 7.461 4.410 4.952 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.441 5.034 2.558 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.532 3.271 2.781 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.991 4.031 2.318 1.00 0.00 H new ATOM 552 N THR A 34 6.410 6.681 4.805 1.00 0.00 N ATOM 553 CA THR A 34 5.749 7.958 4.991 1.00 0.00 C ATOM 554 C THR A 34 5.491 8.647 3.652 1.00 0.00 C ATOM 555 O THR A 34 4.488 9.343 3.485 1.00 0.00 O ATOM 556 CB THR A 34 6.578 8.878 5.915 1.00 0.00 C ATOM 557 OG1 THR A 34 5.972 10.171 6.025 1.00 0.00 O ATOM 558 CG2 THR A 34 8.003 9.018 5.402 1.00 0.00 C ATOM 0 H THR A 34 7.427 6.717 4.879 1.00 0.00 H new ATOM 0 HA THR A 34 4.787 7.765 5.466 1.00 0.00 H new ATOM 0 HB THR A 34 6.604 8.418 6.903 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.512 10.736 6.616 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.567 9.670 6.069 1.00 0.00 H new ATOM 0 HG22 THR A 34 8.476 8.036 5.369 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.989 9.448 4.400 1.00 0.00 H new ATOM 566 N LYS A 35 6.378 8.429 2.690 1.00 0.00 N ATOM 567 CA LYS A 35 6.247 9.066 1.395 1.00 0.00 C ATOM 568 C LYS A 35 6.870 8.207 0.309 1.00 0.00 C ATOM 569 O LYS A 35 7.324 7.092 0.562 1.00 0.00 O ATOM 570 CB LYS A 35 6.893 10.452 1.406 1.00 0.00 C ATOM 571 CG LYS A 35 8.397 10.430 1.495 1.00 0.00 C ATOM 572 CD LYS A 35 8.939 11.818 1.735 1.00 0.00 C ATOM 573 CE LYS A 35 10.259 11.768 2.465 1.00 0.00 C ATOM 574 NZ LYS A 35 10.111 11.260 3.853 1.00 0.00 N ATOM 0 H LYS A 35 7.190 7.819 2.785 1.00 0.00 H new ATOM 0 HA LYS A 35 5.184 9.180 1.181 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.601 10.984 0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.498 11.018 2.250 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.709 9.768 2.303 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.815 10.026 0.573 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.066 12.332 0.782 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.221 12.397 2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.952 11.129 1.917 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.697 12.766 2.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.881 11.634 4.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.197 11.569 4.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.151 10.221 3.848 1.00 0.00 H new ATOM 588 N CYS A 36 6.876 8.745 -0.895 1.00 0.00 N ATOM 589 CA CYS A 36 7.439 8.073 -2.050 1.00 0.00 C ATOM 590 C CYS A 36 8.938 7.897 -1.900 1.00 0.00 C ATOM 591 O CYS A 36 9.653 8.852 -1.619 1.00 0.00 O ATOM 592 CB CYS A 36 7.147 8.915 -3.266 1.00 0.00 C ATOM 593 SG CYS A 36 7.777 8.285 -4.844 1.00 0.00 S ATOM 0 H CYS A 36 6.488 9.666 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 36 6.995 7.082 -2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.067 9.032 -3.350 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.564 9.909 -3.103 1.00 0.00 H new ATOM 0 HG CYS A 36 6.906 8.515 -5.782 1.00 0.00 H new ATOM 598 N ARG A 37 9.417 6.687 -2.100 1.00 0.00 N ATOM 599 CA ARG A 37 10.847 6.434 -2.039 1.00 0.00 C ATOM 600 C ARG A 37 11.472 6.576 -3.425 1.00 0.00 C ATOM 601 O ARG A 37 12.565 6.080 -3.685 1.00 0.00 O ATOM 602 CB ARG A 37 11.124 5.054 -1.431 1.00 0.00 C ATOM 603 CG ARG A 37 10.695 3.877 -2.288 1.00 0.00 C ATOM 604 CD ARG A 37 10.691 2.588 -1.483 1.00 0.00 C ATOM 605 NE ARG A 37 11.923 2.417 -0.705 1.00 0.00 N ATOM 606 CZ ARG A 37 12.172 1.368 0.078 1.00 0.00 C ATOM 607 NH1 ARG A 37 11.368 0.314 0.057 1.00 0.00 N ATOM 608 NH2 ARG A 37 13.247 1.353 0.854 1.00 0.00 N ATOM 0 H ARG A 37 8.845 5.867 -2.305 1.00 0.00 H new ATOM 0 HA ARG A 37 11.309 7.177 -1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.192 4.969 -1.232 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.615 4.989 -0.469 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.699 4.061 -2.692 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.370 3.777 -3.138 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.834 2.585 -0.809 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.569 1.741 -2.158 1.00 0.00 H new ATOM 0 HE ARG A 37 12.633 3.147 -0.767 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.556 0.304 -0.560 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.562 -0.487 0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.888 2.147 0.853 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.433 0.548 1.452 1.00 0.00 H new ATOM 622 N ARG A 38 10.755 7.261 -4.315 1.00 0.00 N ATOM 623 CA ARG A 38 11.276 7.596 -5.638 1.00 0.00 C ATOM 624 C ARG A 38 11.511 9.098 -5.766 1.00 0.00 C ATOM 625 O ARG A 38 12.565 9.529 -6.232 1.00 0.00 O ATOM 626 CB ARG A 38 10.332 7.121 -6.751 1.00 0.00 C ATOM 627 CG ARG A 38 10.553 5.678 -7.186 1.00 0.00 C ATOM 628 CD ARG A 38 10.378 4.703 -6.037 1.00 0.00 C ATOM 629 NE ARG A 38 10.552 3.319 -6.459 1.00 0.00 N ATOM 630 CZ ARG A 38 11.493 2.512 -5.979 1.00 0.00 C ATOM 631 NH1 ARG A 38 12.371 2.965 -5.091 1.00 0.00 N ATOM 632 NH2 ARG A 38 11.571 1.259 -6.400 1.00 0.00 N ATOM 0 H ARG A 38 9.807 7.596 -4.142 1.00 0.00 H new ATOM 0 HA ARG A 38 12.228 7.077 -5.750 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.303 7.232 -6.410 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.453 7.772 -7.617 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.852 5.428 -7.983 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.556 5.574 -7.600 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.098 4.935 -5.253 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.385 4.827 -5.605 1.00 0.00 H new ATOM 0 HE ARG A 38 9.915 2.948 -7.164 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.324 3.934 -4.776 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.092 2.344 -4.724 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.909 0.912 -7.094 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.294 0.641 -6.031 1.00 0.00 H new ATOM 646 N CYS A 39 10.530 9.899 -5.358 1.00 0.00 N ATOM 647 CA CYS A 39 10.683 11.353 -5.413 1.00 0.00 C ATOM 648 C CYS A 39 10.565 11.989 -4.031 1.00 0.00 C ATOM 649 O CYS A 39 10.813 13.185 -3.885 1.00 0.00 O ATOM 650 CB CYS A 39 9.685 12.009 -6.399 1.00 0.00 C ATOM 651 SG CYS A 39 7.907 11.767 -6.032 1.00 0.00 S ATOM 0 H CYS A 39 9.635 9.575 -4.992 1.00 0.00 H new ATOM 0 HA CYS A 39 11.690 11.540 -5.787 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.886 13.080 -6.428 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.885 11.620 -7.398 1.00 0.00 H new ATOM 0 HG CYS A 39 7.714 10.557 -5.597 1.00 0.00 H new ATOM 656 N HIS A 40 10.206 11.194 -3.012 1.00 0.00 N ATOM 657 CA HIS A 40 10.048 11.710 -1.657 1.00 0.00 C ATOM 658 C HIS A 40 8.986 12.785 -1.637 1.00 0.00 C ATOM 659 O HIS A 40 9.271 13.977 -1.541 1.00 0.00 O ATOM 660 CB HIS A 40 11.350 12.253 -1.061 1.00 0.00 C ATOM 661 CG HIS A 40 12.414 11.224 -0.843 1.00 0.00 C ATOM 662 ND1 HIS A 40 13.729 11.414 -1.195 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.351 10.003 -0.273 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.429 10.348 -0.857 1.00 0.00 C ATOM 665 NE2 HIS A 40 13.615 9.474 -0.294 1.00 0.00 N ATOM 0 H HIS A 40 10.022 10.195 -3.107 1.00 0.00 H new ATOM 0 HA HIS A 40 9.746 10.868 -1.034 1.00 0.00 H new ATOM 0 HB2 HIS A 40 11.741 13.026 -1.722 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.126 12.732 -0.108 1.00 0.00 H new ATOM 0 HD2 HIS A 40 11.467 9.529 0.127 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.489 10.213 -1.014 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.882 8.558 0.065 1.00 0.00 H new ATOM 674 N SER A 41 7.765 12.342 -1.762 1.00 0.00 N ATOM 675 CA SER A 41 6.622 13.206 -1.772 1.00 0.00 C ATOM 676 C SER A 41 5.479 12.431 -1.166 1.00 0.00 C ATOM 677 O SER A 41 5.293 11.253 -1.482 1.00 0.00 O ATOM 678 CB SER A 41 6.292 13.645 -3.202 1.00 0.00 C ATOM 679 OG SER A 41 7.403 14.289 -3.807 1.00 0.00 O ATOM 0 H SER A 41 7.535 11.353 -1.861 1.00 0.00 H new ATOM 0 HA SER A 41 6.814 14.113 -1.199 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.003 12.777 -3.795 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.437 14.321 -3.190 1.00 0.00 H new ATOM 0 HG SER A 41 7.745 13.733 -4.538 1.00 0.00 H new ATOM 685 N THR A 42 4.746 13.061 -0.278 1.00 0.00 N ATOM 686 CA THR A 42 3.695 12.387 0.444 1.00 0.00 C ATOM 687 C THR A 42 2.401 12.397 -0.355 1.00 0.00 C ATOM 688 O THR A 42 1.304 12.329 0.198 1.00 0.00 O ATOM 689 CB THR A 42 3.510 13.041 1.819 1.00 0.00 C ATOM 690 OG1 THR A 42 3.317 14.455 1.664 1.00 0.00 O ATOM 691 CG2 THR A 42 4.742 12.778 2.675 1.00 0.00 C ATOM 0 H THR A 42 4.860 14.046 -0.038 1.00 0.00 H new ATOM 0 HA THR A 42 3.976 11.345 0.594 1.00 0.00 H new ATOM 0 HB THR A 42 2.633 12.615 2.307 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.198 14.867 2.545 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.612 13.242 3.653 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.876 11.703 2.799 1.00 0.00 H new ATOM 0 HG23 THR A 42 5.621 13.200 2.187 1.00 0.00 H new ATOM 699 N ASN A 43 2.550 12.436 -1.673 1.00 0.00 N ATOM 700 CA ASN A 43 1.413 12.417 -2.569 1.00 0.00 C ATOM 701 C ASN A 43 1.142 10.985 -3.006 1.00 0.00 C ATOM 702 O ASN A 43 1.186 10.653 -4.195 1.00 0.00 O ATOM 703 CB ASN A 43 1.680 13.300 -3.794 1.00 0.00 C ATOM 704 CG ASN A 43 0.544 14.263 -4.067 1.00 0.00 C ATOM 705 OD1 ASN A 43 -0.602 13.997 -3.717 1.00 0.00 O ATOM 706 ND2 ASN A 43 0.851 15.381 -4.706 1.00 0.00 N ATOM 0 H ASN A 43 3.455 12.481 -2.142 1.00 0.00 H new ATOM 0 HA ASN A 43 0.540 12.810 -2.047 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.601 13.862 -3.640 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.835 12.668 -4.668 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.122 16.060 -4.925 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.817 15.564 -4.979 1.00 0.00 H new ATOM 713 N LEU A 44 0.888 10.138 -2.024 1.00 0.00 N ATOM 714 CA LEU A 44 0.559 8.747 -2.272 1.00 0.00 C ATOM 715 C LEU A 44 -0.920 8.529 -2.009 1.00 0.00 C ATOM 716 O LEU A 44 -1.541 9.291 -1.268 1.00 0.00 O ATOM 717 CB LEU A 44 1.375 7.826 -1.360 1.00 0.00 C ATOM 718 CG LEU A 44 2.812 8.271 -1.078 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.451 7.359 -0.044 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.637 8.289 -2.353 1.00 0.00 C ATOM 0 H LEU A 44 0.904 10.394 -1.037 1.00 0.00 H new ATOM 0 HA LEU A 44 0.796 8.511 -3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.851 7.730 -0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.404 6.833 -1.809 1.00 0.00 H new ATOM 0 HG LEU A 44 2.783 9.286 -0.682 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.473 7.686 0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 44 2.877 7.400 0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.462 6.336 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.654 8.609 -2.124 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.660 7.289 -2.786 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.190 8.982 -3.066 1.00 0.00 H new ATOM 732 N ARG A 45 -1.482 7.505 -2.617 1.00 0.00 N ATOM 733 CA ARG A 45 -2.859 7.135 -2.345 1.00 0.00 C ATOM 734 C ARG A 45 -2.955 5.648 -2.035 1.00 0.00 C ATOM 735 O ARG A 45 -2.471 4.810 -2.800 1.00 0.00 O ATOM 736 CB ARG A 45 -3.796 7.514 -3.501 1.00 0.00 C ATOM 737 CG ARG A 45 -3.389 6.977 -4.865 1.00 0.00 C ATOM 738 CD ARG A 45 -2.575 7.993 -5.656 1.00 0.00 C ATOM 739 NE ARG A 45 -2.435 7.607 -7.058 1.00 0.00 N ATOM 740 CZ ARG A 45 -3.007 8.264 -8.066 1.00 0.00 C ATOM 741 NH1 ARG A 45 -3.788 9.314 -7.824 1.00 0.00 N ATOM 742 NH2 ARG A 45 -2.814 7.866 -9.316 1.00 0.00 N ATOM 0 H ARG A 45 -1.010 6.914 -3.301 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.186 7.699 -1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.798 7.152 -3.270 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.855 8.601 -3.559 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.806 6.065 -4.737 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.281 6.708 -5.430 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.055 8.970 -5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.587 8.095 -5.207 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.867 6.788 -7.277 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.950 9.618 -6.864 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.224 9.814 -8.598 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.226 7.055 -9.508 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.253 8.371 -10.086 1.00 0.00 H new ATOM 756 N LEU A 46 -3.545 5.338 -0.889 1.00 0.00 N ATOM 757 CA LEU A 46 -3.724 3.960 -0.453 1.00 0.00 C ATOM 758 C LEU A 46 -4.769 3.281 -1.337 1.00 0.00 C ATOM 759 O LEU A 46 -5.842 3.837 -1.587 1.00 0.00 O ATOM 760 CB LEU A 46 -4.126 3.939 1.036 1.00 0.00 C ATOM 761 CG LEU A 46 -3.999 2.591 1.772 1.00 0.00 C ATOM 762 CD1 LEU A 46 -5.178 1.684 1.467 1.00 0.00 C ATOM 763 CD2 LEU A 46 -2.704 1.899 1.407 1.00 0.00 C ATOM 0 H LEU A 46 -3.912 6.032 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.791 3.406 -0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.515 4.672 1.563 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.161 4.272 1.113 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.996 2.800 2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.059 0.741 2.001 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.101 2.168 1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.221 1.491 0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.636 0.950 1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.679 1.716 0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.862 2.532 1.686 1.00 0.00 H new ATOM 775 N LYS A 47 -4.435 2.097 -1.829 1.00 0.00 N ATOM 776 CA LYS A 47 -5.271 1.400 -2.799 1.00 0.00 C ATOM 777 C LYS A 47 -6.602 0.931 -2.214 1.00 0.00 C ATOM 778 O LYS A 47 -6.651 -0.030 -1.443 1.00 0.00 O ATOM 779 CB LYS A 47 -4.523 0.203 -3.387 1.00 0.00 C ATOM 780 CG LYS A 47 -3.414 0.577 -4.356 1.00 0.00 C ATOM 781 CD LYS A 47 -3.965 1.296 -5.576 1.00 0.00 C ATOM 782 CE LYS A 47 -2.893 1.516 -6.628 1.00 0.00 C ATOM 783 NZ LYS A 47 -2.412 0.238 -7.213 1.00 0.00 N ATOM 0 H LYS A 47 -3.585 1.595 -1.571 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.497 2.123 -3.583 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.096 -0.381 -2.571 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.237 -0.441 -3.900 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.688 1.215 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.884 -0.322 -4.670 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.781 0.714 -6.004 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.382 2.257 -5.275 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.289 2.151 -7.421 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.053 2.049 -6.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -1.896 0.432 -8.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.778 -0.236 -6.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.225 -0.378 -7.416 1.00 0.00 H new