USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 247 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 38 CYS SG : rot 157:sc= -3.84! USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.0696 K(o=-2.7,f=-4.4) USER MOD Set 1.3: A 60 CYS SG : rot 73:sc= 2.19 USER MOD Set 1.4: A 63 CYS SG : rot 86:sc= -1.09 USER MOD Set 2.1: A 23 CYS SG : rot 160:sc= 0.656 USER MOD Set 2.2: A 26 CYS SG : rot -50:sc= -0.834 USER MOD Set 2.3: A 43 CYS SG : rot -143:sc= -2.31 USER MOD Set 2.4: A 46 CYS SG : rot 107:sc= -1.28 USER MOD Set 3.1: A 35 THR OG1 : rot -57:sc= 0.163 USER MOD Set 3.2: A 41 ASN : amide:sc= -1.34 K(o=-1.2,f=-5.8!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0252) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 7.934 -7.669 -0.027 1.00 0.00 N ATOM 267 CA VAL A 21 6.557 -7.259 -0.278 1.00 0.00 C ATOM 268 C VAL A 21 6.506 -5.930 -1.023 1.00 0.00 C ATOM 269 O VAL A 21 7.393 -5.090 -0.875 1.00 0.00 O ATOM 270 CB VAL A 21 5.762 -7.130 1.035 1.00 0.00 C ATOM 271 CG1 VAL A 21 6.365 -6.051 1.921 1.00 0.00 C ATOM 272 CG2 VAL A 21 4.298 -6.837 0.745 1.00 0.00 C ATOM 0 HA VAL A 21 6.103 -8.035 -0.894 1.00 0.00 H new ATOM 0 HB VAL A 21 5.820 -8.079 1.569 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.790 -5.975 2.844 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.397 -6.309 2.157 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.340 -5.095 1.398 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.752 -6.749 1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.217 -5.903 0.189 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.875 -7.649 0.154 1.00 0.00 H new ATOM 282 N ILE A 22 5.461 -5.747 -1.823 1.00 0.00 N ATOM 283 CA ILE A 22 5.293 -4.519 -2.591 1.00 0.00 C ATOM 284 C ILE A 22 3.860 -4.006 -2.500 1.00 0.00 C ATOM 285 O ILE A 22 2.924 -4.779 -2.293 1.00 0.00 O ATOM 286 CB ILE A 22 5.660 -4.727 -4.072 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.088 -5.260 -4.196 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.506 -3.424 -4.843 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.432 -5.747 -5.587 1.00 0.00 C ATOM 0 H ILE A 22 4.718 -6.433 -1.956 1.00 0.00 H new ATOM 0 HA ILE A 22 5.968 -3.781 -2.159 1.00 0.00 H new ATOM 0 HB ILE A 22 4.980 -5.463 -4.500 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.787 -4.473 -3.912 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.225 -6.078 -3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.769 -3.586 -5.888 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.473 -3.082 -4.777 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.166 -2.669 -4.416 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.459 -6.111 -5.601 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.757 -6.556 -5.867 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.328 -4.926 -6.296 1.00 0.00 H new ATOM 301 N CYS A 23 3.695 -2.697 -2.658 1.00 0.00 N ATOM 302 CA CYS A 23 2.376 -2.080 -2.596 1.00 0.00 C ATOM 303 C CYS A 23 1.692 -2.118 -3.960 1.00 0.00 C ATOM 304 O CYS A 23 2.157 -1.524 -4.932 1.00 0.00 O ATOM 305 CB CYS A 23 2.490 -0.633 -2.112 1.00 0.00 C ATOM 306 SG CYS A 23 0.985 0.002 -1.305 1.00 0.00 S ATOM 0 H CYS A 23 4.459 -2.043 -2.830 1.00 0.00 H new ATOM 0 HA CYS A 23 1.770 -2.647 -1.889 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.323 -0.560 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.730 0.005 -2.962 1.00 0.00 H new ATOM 0 HG CYS A 23 1.288 1.031 -0.571 1.00 0.00 H new ATOM 311 N PRO A 24 0.561 -2.835 -4.034 1.00 0.00 N ATOM 312 CA PRO A 24 -0.211 -2.969 -5.273 1.00 0.00 C ATOM 313 C PRO A 24 -0.895 -1.666 -5.673 1.00 0.00 C ATOM 314 O PRO A 24 -1.539 -1.588 -6.720 1.00 0.00 O ATOM 315 CB PRO A 24 -1.254 -4.036 -4.928 1.00 0.00 C ATOM 316 CG PRO A 24 -1.404 -3.954 -3.448 1.00 0.00 C ATOM 317 CD PRO A 24 -0.051 -3.571 -2.915 1.00 0.00 C ATOM 0 HA PRO A 24 0.422 -3.230 -6.121 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.200 -3.843 -5.433 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.924 -5.027 -5.238 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.156 -3.214 -3.172 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.730 -4.909 -3.035 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.132 -2.951 -2.022 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.536 -4.448 -2.642 1.00 0.00 H new ATOM 325 N ILE A 25 -0.751 -0.646 -4.834 1.00 0.00 N ATOM 326 CA ILE A 25 -1.354 0.654 -5.102 1.00 0.00 C ATOM 327 C ILE A 25 -0.365 1.587 -5.792 1.00 0.00 C ATOM 328 O ILE A 25 -0.545 1.951 -6.954 1.00 0.00 O ATOM 329 CB ILE A 25 -1.853 1.320 -3.806 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.825 0.394 -3.072 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.517 2.654 -4.118 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.108 0.821 -1.649 1.00 0.00 C ATOM 0 H ILE A 25 -0.222 -0.694 -3.963 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.204 0.478 -5.761 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.997 1.505 -3.157 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.764 0.355 -3.624 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.416 -0.617 -3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.865 3.113 -3.192 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.797 3.314 -4.602 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.365 2.492 -4.783 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.804 0.119 -1.190 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.178 0.833 -1.081 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.546 1.819 -1.649 1.00 0.00 H new ATOM 344 N CYS A 26 0.682 1.970 -5.069 1.00 0.00 N ATOM 345 CA CYS A 26 1.702 2.859 -5.610 1.00 0.00 C ATOM 346 C CYS A 26 2.735 2.076 -6.416 1.00 0.00 C ATOM 347 O CYS A 26 3.447 2.640 -7.248 1.00 0.00 O ATOM 348 CB CYS A 26 2.395 3.623 -4.480 1.00 0.00 C ATOM 349 SG CYS A 26 2.874 2.583 -3.063 1.00 0.00 S ATOM 0 H CYS A 26 0.846 1.678 -4.106 1.00 0.00 H new ATOM 0 HA CYS A 26 1.212 3.571 -6.274 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.286 4.109 -4.878 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.731 4.413 -4.129 1.00 0.00 H new ATOM 0 HG CYS A 26 1.856 1.868 -2.686 1.00 0.00 H new ATOM 354 N LEU A 27 2.810 0.774 -6.164 1.00 0.00 N ATOM 355 CA LEU A 27 3.754 -0.088 -6.867 1.00 0.00 C ATOM 356 C LEU A 27 5.193 0.316 -6.559 1.00 0.00 C ATOM 357 O LEU A 27 6.017 0.452 -7.463 1.00 0.00 O ATOM 358 CB LEU A 27 3.507 -0.027 -8.375 1.00 0.00 C ATOM 359 CG LEU A 27 2.112 -0.442 -8.844 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.852 0.061 -10.255 1.00 0.00 C ATOM 361 CD2 LEU A 27 1.955 -1.954 -8.777 1.00 0.00 C ATOM 0 H LEU A 27 2.229 0.292 -5.478 1.00 0.00 H new ATOM 0 HA LEU A 27 3.601 -1.110 -6.522 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.694 0.992 -8.713 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.239 -0.665 -8.869 1.00 0.00 H new ATOM 0 HG LEU A 27 1.376 0.009 -8.178 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.855 -0.244 -10.572 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.922 1.149 -10.272 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.593 -0.361 -10.934 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.956 -2.231 -9.114 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.699 -2.426 -9.419 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.097 -2.289 -7.750 1.00 0.00 H new ATOM 373 N ASP A 28 5.487 0.505 -5.277 1.00 0.00 N ATOM 374 CA ASP A 28 6.827 0.890 -4.849 1.00 0.00 C ATOM 375 C ASP A 28 7.212 0.174 -3.558 1.00 0.00 C ATOM 376 O ASP A 28 6.374 -0.458 -2.914 1.00 0.00 O ATOM 377 CB ASP A 28 6.907 2.404 -4.651 1.00 0.00 C ATOM 378 CG ASP A 28 6.951 3.158 -5.965 1.00 0.00 C ATOM 379 OD1 ASP A 28 8.026 3.181 -6.600 1.00 0.00 O ATOM 380 OD2 ASP A 28 5.910 3.727 -6.359 1.00 0.00 O ATOM 0 H ASP A 28 4.816 0.398 -4.517 1.00 0.00 H new ATOM 0 HA ASP A 28 7.529 0.596 -5.629 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.046 2.738 -4.073 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.796 2.645 -4.067 1.00 0.00 H new ATOM 385 N ILE A 29 8.483 0.278 -3.186 1.00 0.00 N ATOM 386 CA ILE A 29 8.978 -0.359 -1.972 1.00 0.00 C ATOM 387 C ILE A 29 8.167 0.074 -0.755 1.00 0.00 C ATOM 388 O ILE A 29 7.835 1.250 -0.602 1.00 0.00 O ATOM 389 CB ILE A 29 10.463 -0.030 -1.729 1.00 0.00 C ATOM 390 CG1 ILE A 29 11.303 -0.437 -2.941 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.961 -0.729 -0.473 1.00 0.00 C ATOM 392 CD1 ILE A 29 11.333 -1.930 -3.181 1.00 0.00 C ATOM 0 H ILE A 29 9.189 0.797 -3.708 1.00 0.00 H new ATOM 0 HA ILE A 29 8.871 -1.435 -2.113 1.00 0.00 H new ATOM 0 HB ILE A 29 10.563 1.046 -1.586 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.909 0.058 -3.829 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.323 -0.079 -2.803 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.012 -0.487 -0.314 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.378 -0.394 0.385 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.850 -1.807 -0.589 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.947 -2.146 -4.056 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.755 -2.430 -2.309 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.319 -2.292 -3.351 1.00 0.00 H new ATOM 404 N LEU A 30 7.853 -0.884 0.110 1.00 0.00 N ATOM 405 CA LEU A 30 7.082 -0.603 1.317 1.00 0.00 C ATOM 406 C LEU A 30 7.958 0.046 2.384 1.00 0.00 C ATOM 407 O LEU A 30 8.734 -0.631 3.058 1.00 0.00 O ATOM 408 CB LEU A 30 6.464 -1.891 1.863 1.00 0.00 C ATOM 409 CG LEU A 30 5.016 -2.166 1.455 1.00 0.00 C ATOM 410 CD1 LEU A 30 4.969 -3.036 0.209 1.00 0.00 C ATOM 411 CD2 LEU A 30 4.256 -2.825 2.597 1.00 0.00 C ATOM 0 H LEU A 30 8.120 -1.862 -0.001 1.00 0.00 H new ATOM 0 HA LEU A 30 6.285 0.093 1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.078 -2.731 1.538 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.514 -1.862 2.951 1.00 0.00 H new ATOM 0 HG LEU A 30 4.536 -1.214 1.227 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.931 -3.221 -0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.476 -2.526 -0.610 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.466 -3.985 0.409 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.228 -3.013 2.289 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.736 -3.769 2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.260 -2.166 3.465 1.00 0.00 H new ATOM 423 N GLN A 31 7.827 1.360 2.531 1.00 0.00 N ATOM 424 CA GLN A 31 8.606 2.100 3.517 1.00 0.00 C ATOM 425 C GLN A 31 8.230 1.680 4.934 1.00 0.00 C ATOM 426 O GLN A 31 9.025 1.813 5.865 1.00 0.00 O ATOM 427 CB GLN A 31 8.391 3.604 3.344 1.00 0.00 C ATOM 428 CG GLN A 31 8.758 4.116 1.961 1.00 0.00 C ATOM 429 CD GLN A 31 10.250 4.329 1.794 1.00 0.00 C ATOM 430 OE1 GLN A 31 10.950 3.486 1.232 1.00 0.00 O ATOM 431 NE2 GLN A 31 10.745 5.459 2.284 1.00 0.00 N ATOM 0 H GLN A 31 7.189 1.934 1.980 1.00 0.00 H new ATOM 0 HA GLN A 31 9.659 1.870 3.357 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.345 3.838 3.543 1.00 0.00 H new ATOM 0 HB3 GLN A 31 8.984 4.135 4.088 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.410 3.406 1.211 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.238 5.056 1.776 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.128 6.130 2.742 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.742 5.657 2.202 1.00 0.00 H new ATOM 440 N LYS A 32 7.012 1.172 5.092 1.00 0.00 N ATOM 441 CA LYS A 32 6.529 0.731 6.395 1.00 0.00 C ATOM 442 C LYS A 32 5.526 -0.408 6.246 1.00 0.00 C ATOM 443 O LYS A 32 4.358 -0.200 5.915 1.00 0.00 O ATOM 444 CB LYS A 32 5.883 1.899 7.144 1.00 0.00 C ATOM 445 CG LYS A 32 6.871 2.976 7.558 1.00 0.00 C ATOM 446 CD LYS A 32 7.682 2.552 8.771 1.00 0.00 C ATOM 447 CE LYS A 32 6.883 2.704 10.057 1.00 0.00 C ATOM 448 NZ LYS A 32 6.783 4.127 10.483 1.00 0.00 N ATOM 0 H LYS A 32 6.341 1.056 4.333 1.00 0.00 H new ATOM 0 HA LYS A 32 7.382 0.368 6.967 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.115 2.345 6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.381 1.517 8.033 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.543 3.193 6.728 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.333 3.897 7.782 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.995 1.514 8.656 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.589 3.153 8.832 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.882 2.297 9.913 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.354 2.120 10.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.336 4.178 11.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.735 4.543 10.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.208 4.655 9.796 1.00 0.00 H new ATOM 462 N PRO A 33 5.988 -1.642 6.498 1.00 0.00 N ATOM 463 CA PRO A 33 5.146 -2.838 6.401 1.00 0.00 C ATOM 464 C PRO A 33 4.097 -2.900 7.505 1.00 0.00 C ATOM 465 O PRO A 33 4.419 -2.796 8.689 1.00 0.00 O ATOM 466 CB PRO A 33 6.146 -3.988 6.548 1.00 0.00 C ATOM 467 CG PRO A 33 7.283 -3.406 7.315 1.00 0.00 C ATOM 468 CD PRO A 33 7.368 -1.964 6.898 1.00 0.00 C ATOM 0 HA PRO A 33 4.580 -2.863 5.470 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.703 -4.832 7.076 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.472 -4.356 5.575 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.115 -3.493 8.388 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.212 -3.932 7.095 1.00 0.00 H new ATOM 0 HD2 PRO A 33 7.708 -1.329 7.716 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.068 -1.825 6.074 1.00 0.00 H new ATOM 476 N VAL A 34 2.839 -3.070 7.111 1.00 0.00 N ATOM 477 CA VAL A 34 1.741 -3.148 8.068 1.00 0.00 C ATOM 478 C VAL A 34 0.775 -4.270 7.706 1.00 0.00 C ATOM 479 O VAL A 34 -0.051 -4.127 6.804 1.00 0.00 O ATOM 480 CB VAL A 34 0.965 -1.819 8.140 1.00 0.00 C ATOM 481 CG1 VAL A 34 -0.189 -1.928 9.125 1.00 0.00 C ATOM 482 CG2 VAL A 34 1.896 -0.678 8.521 1.00 0.00 C ATOM 0 H VAL A 34 2.555 -3.156 6.135 1.00 0.00 H new ATOM 0 HA VAL A 34 2.184 -3.355 9.042 1.00 0.00 H new ATOM 0 HB VAL A 34 0.552 -1.606 7.154 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.726 -0.980 9.163 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.869 -2.717 8.803 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.199 -2.165 10.116 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.331 0.253 8.567 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.341 -0.881 9.495 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.685 -0.587 7.774 1.00 0.00 H new ATOM 492 N THR A 35 0.883 -5.388 8.417 1.00 0.00 N ATOM 493 CA THR A 35 0.019 -6.536 8.171 1.00 0.00 C ATOM 494 C THR A 35 -1.399 -6.273 8.664 1.00 0.00 C ATOM 495 O THR A 35 -1.628 -6.100 9.861 1.00 0.00 O ATOM 496 CB THR A 35 0.562 -7.804 8.856 1.00 0.00 C ATOM 497 OG1 THR A 35 1.970 -7.923 8.624 1.00 0.00 O ATOM 498 CG2 THR A 35 -0.149 -9.046 8.338 1.00 0.00 C ATOM 0 H THR A 35 1.560 -5.523 9.168 1.00 0.00 H new ATOM 0 HA THR A 35 0.002 -6.693 7.093 1.00 0.00 H new ATOM 0 HB THR A 35 0.377 -7.718 9.927 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.142 -7.939 7.659 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.251 -9.929 8.836 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.217 -8.966 8.543 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.008 -9.134 7.263 1.00 0.00 H new ATOM 506 N ILE A 36 -2.348 -6.244 7.734 1.00 0.00 N ATOM 507 CA ILE A 36 -3.744 -6.003 8.075 1.00 0.00 C ATOM 508 C ILE A 36 -4.476 -7.312 8.353 1.00 0.00 C ATOM 509 O ILE A 36 -4.036 -8.382 7.932 1.00 0.00 O ATOM 510 CB ILE A 36 -4.477 -5.247 6.951 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.827 -5.546 5.598 1.00 0.00 C ATOM 512 CG2 ILE A 36 -4.471 -3.751 7.228 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.575 -4.955 4.424 1.00 0.00 C ATOM 0 H ILE A 36 -2.175 -6.384 6.739 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.747 -5.389 8.976 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.512 -5.587 6.919 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.808 -5.160 5.601 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.758 -6.626 5.468 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.993 -3.230 6.425 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.974 -3.554 8.175 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.442 -3.395 7.283 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -4.057 -5.207 3.499 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.586 -5.360 4.396 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.621 -3.871 4.530 1.00 0.00 H new ATOM 525 N ASP A 37 -5.595 -7.219 9.062 1.00 0.00 N ATOM 526 CA ASP A 37 -6.390 -8.396 9.393 1.00 0.00 C ATOM 527 C ASP A 37 -6.714 -9.204 8.140 1.00 0.00 C ATOM 528 O ASP A 37 -7.077 -10.377 8.222 1.00 0.00 O ATOM 529 CB ASP A 37 -7.684 -7.981 10.096 1.00 0.00 C ATOM 530 CG ASP A 37 -8.220 -6.657 9.590 1.00 0.00 C ATOM 531 OD1 ASP A 37 -8.903 -6.653 8.544 1.00 0.00 O ATOM 532 OD2 ASP A 37 -7.957 -5.623 10.240 1.00 0.00 O ATOM 0 H ASP A 37 -5.972 -6.341 9.419 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.804 -9.023 10.065 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.438 -8.755 9.949 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.504 -7.911 11.169 1.00 0.00 H new ATOM 537 N CYS A 38 -6.579 -8.568 6.982 1.00 0.00 N ATOM 538 CA CYS A 38 -6.858 -9.226 5.711 1.00 0.00 C ATOM 539 C CYS A 38 -5.794 -10.273 5.396 1.00 0.00 C ATOM 540 O CYS A 38 -6.070 -11.274 4.736 1.00 0.00 O ATOM 541 CB CYS A 38 -6.925 -8.195 4.583 1.00 0.00 C ATOM 542 SG CYS A 38 -5.321 -7.860 3.785 1.00 0.00 S ATOM 0 H CYS A 38 -6.278 -7.597 6.897 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.822 -9.727 5.793 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.629 -8.544 3.827 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.322 -7.262 4.982 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.521 -7.402 2.585 1.00 0.00 H new ATOM 547 N GLY A 39 -4.576 -10.034 5.873 1.00 0.00 N ATOM 548 CA GLY A 39 -3.489 -10.964 5.632 1.00 0.00 C ATOM 549 C GLY A 39 -2.309 -10.311 4.940 1.00 0.00 C ATOM 550 O GLY A 39 -1.167 -10.451 5.379 1.00 0.00 O ATOM 0 H GLY A 39 -4.323 -9.213 6.422 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.161 -11.388 6.581 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.852 -11.791 5.022 1.00 0.00 H new ATOM 554 N HIS A 40 -2.584 -9.597 3.853 1.00 0.00 N ATOM 555 CA HIS A 40 -1.536 -8.920 3.098 1.00 0.00 C ATOM 556 C HIS A 40 -1.078 -7.656 3.817 1.00 0.00 C ATOM 557 O HIS A 40 -1.621 -7.291 4.859 1.00 0.00 O ATOM 558 CB HIS A 40 -2.033 -8.571 1.695 1.00 0.00 C ATOM 559 CG HIS A 40 -2.814 -9.671 1.045 1.00 0.00 C ATOM 560 ND1 HIS A 40 -4.161 -9.575 0.766 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.430 -10.897 0.617 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.572 -10.694 0.196 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.541 -11.512 0.094 1.00 0.00 N ATOM 0 H HIS A 40 -3.523 -9.472 3.476 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.686 -9.598 3.016 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.656 -7.678 1.751 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.177 -8.324 1.067 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.749 -8.766 0.968 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.435 -11.314 0.676 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.580 -10.904 -0.131 1.00 0.00 H new ATOM 571 N ASN A 41 -0.074 -6.991 3.254 1.00 0.00 N ATOM 572 CA ASN A 41 0.458 -5.767 3.843 1.00 0.00 C ATOM 573 C ASN A 41 0.368 -4.605 2.858 1.00 0.00 C ATOM 574 O ASN A 41 0.067 -4.798 1.680 1.00 0.00 O ATOM 575 CB ASN A 41 1.912 -5.974 4.273 1.00 0.00 C ATOM 576 CG ASN A 41 2.131 -7.316 4.945 1.00 0.00 C ATOM 577 OD1 ASN A 41 1.264 -7.810 5.666 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.295 -7.911 4.712 1.00 0.00 N ATOM 0 H ASN A 41 0.387 -7.279 2.391 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.143 -5.524 4.720 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.560 -5.898 3.400 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.203 -5.177 4.957 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.500 -8.815 5.138 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.984 -7.464 4.107 1.00 0.00 H new ATOM 585 N PHE A 42 0.630 -3.399 3.350 1.00 0.00 N ATOM 586 CA PHE A 42 0.578 -2.205 2.514 1.00 0.00 C ATOM 587 C PHE A 42 1.471 -1.105 3.080 1.00 0.00 C ATOM 588 O PHE A 42 1.829 -1.126 4.258 1.00 0.00 O ATOM 589 CB PHE A 42 -0.861 -1.700 2.398 1.00 0.00 C ATOM 590 CG PHE A 42 -1.737 -2.575 1.546 1.00 0.00 C ATOM 591 CD1 PHE A 42 -2.228 -3.774 2.037 1.00 0.00 C ATOM 592 CD2 PHE A 42 -2.068 -2.198 0.255 1.00 0.00 C ATOM 593 CE1 PHE A 42 -3.033 -4.580 1.255 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.873 -3.000 -0.532 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.357 -4.193 -0.031 1.00 0.00 C ATOM 0 H PHE A 42 0.880 -3.222 4.323 1.00 0.00 H new ATOM 0 HA PHE A 42 0.943 -2.471 1.522 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.294 -1.628 3.396 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.852 -0.693 1.981 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.979 -4.082 3.042 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.693 -1.266 -0.142 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.409 -5.513 1.649 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.123 -2.694 -1.537 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.987 -4.821 -0.643 1.00 0.00 H new ATOM 605 N CYS A 43 1.827 -0.145 2.233 1.00 0.00 N ATOM 606 CA CYS A 43 2.678 0.964 2.647 1.00 0.00 C ATOM 607 C CYS A 43 1.871 2.017 3.401 1.00 0.00 C ATOM 608 O CYS A 43 0.779 2.399 2.977 1.00 0.00 O ATOM 609 CB CYS A 43 3.353 1.598 1.429 1.00 0.00 C ATOM 610 SG CYS A 43 2.413 2.972 0.689 1.00 0.00 S ATOM 0 H CYS A 43 1.539 -0.113 1.255 1.00 0.00 H new ATOM 0 HA CYS A 43 3.444 0.572 3.316 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.338 1.962 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.509 0.829 0.672 1.00 0.00 H new ATOM 0 HG CYS A 43 2.532 2.932 -0.605 1.00 0.00 H new ATOM 615 N LEU A 44 2.416 2.483 4.519 1.00 0.00 N ATOM 616 CA LEU A 44 1.748 3.493 5.333 1.00 0.00 C ATOM 617 C LEU A 44 1.257 4.650 4.469 1.00 0.00 C ATOM 618 O LEU A 44 0.128 5.118 4.621 1.00 0.00 O ATOM 619 CB LEU A 44 2.696 4.015 6.414 1.00 0.00 C ATOM 620 CG LEU A 44 2.042 4.464 7.721 1.00 0.00 C ATOM 621 CD1 LEU A 44 1.239 3.327 8.334 1.00 0.00 C ATOM 622 CD2 LEU A 44 3.095 4.964 8.699 1.00 0.00 C ATOM 0 H LEU A 44 3.319 2.178 4.883 1.00 0.00 H new ATOM 0 HA LEU A 44 0.885 3.028 5.810 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.419 3.233 6.643 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.255 4.856 6.003 1.00 0.00 H new ATOM 0 HG LEU A 44 1.360 5.285 7.501 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.781 3.665 9.263 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.460 3.015 7.638 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.900 2.485 8.540 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.612 5.280 9.624 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.802 4.162 8.914 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.627 5.809 8.261 1.00 0.00 H new ATOM 634 N LYS A 45 2.111 5.108 3.560 1.00 0.00 N ATOM 635 CA LYS A 45 1.764 6.208 2.669 1.00 0.00 C ATOM 636 C LYS A 45 0.429 5.949 1.978 1.00 0.00 C ATOM 637 O LYS A 45 -0.280 6.884 1.604 1.00 0.00 O ATOM 638 CB LYS A 45 2.862 6.408 1.621 1.00 0.00 C ATOM 639 CG LYS A 45 4.231 6.684 2.219 1.00 0.00 C ATOM 640 CD LYS A 45 5.346 6.272 1.274 1.00 0.00 C ATOM 641 CE LYS A 45 5.702 7.392 0.308 1.00 0.00 C ATOM 642 NZ LYS A 45 6.564 6.911 -0.806 1.00 0.00 N ATOM 0 H LYS A 45 3.050 4.734 3.421 1.00 0.00 H new ATOM 0 HA LYS A 45 1.673 7.113 3.269 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.921 5.518 0.995 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.585 7.238 0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.321 7.746 2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.333 6.145 3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.228 5.993 1.850 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.040 5.389 0.712 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.788 7.823 -0.100 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.216 8.187 0.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.784 7.704 -1.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.447 6.522 -0.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.064 6.170 -1.337 1.00 0.00 H new ATOM 656 N CYS A 46 0.091 4.674 1.813 1.00 0.00 N ATOM 657 CA CYS A 46 -1.159 4.292 1.169 1.00 0.00 C ATOM 658 C CYS A 46 -2.253 4.047 2.205 1.00 0.00 C ATOM 659 O CYS A 46 -3.380 4.519 2.055 1.00 0.00 O ATOM 660 CB CYS A 46 -0.956 3.035 0.320 1.00 0.00 C ATOM 661 SG CYS A 46 -0.520 3.373 -1.416 1.00 0.00 S ATOM 0 H CYS A 46 0.666 3.888 2.117 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.471 5.113 0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.169 2.429 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.870 2.441 0.345 1.00 0.00 H new ATOM 0 HG CYS A 46 0.737 3.104 -1.608 1.00 0.00 H new ATOM 666 N ILE A 47 -1.911 3.308 3.255 1.00 0.00 N ATOM 667 CA ILE A 47 -2.862 3.002 4.316 1.00 0.00 C ATOM 668 C ILE A 47 -3.383 4.277 4.971 1.00 0.00 C ATOM 669 O ILE A 47 -4.520 4.327 5.442 1.00 0.00 O ATOM 670 CB ILE A 47 -2.231 2.104 5.396 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.685 0.820 4.768 1.00 0.00 C ATOM 672 CG2 ILE A 47 -3.252 1.779 6.477 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.822 0.008 5.707 1.00 0.00 C ATOM 0 H ILE A 47 -0.982 2.910 3.394 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.692 2.469 3.852 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.402 2.642 5.856 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.520 0.206 4.432 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.103 1.077 3.883 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.791 1.144 7.233 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.598 2.703 6.941 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.099 1.257 6.032 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.470 -0.887 5.195 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.033 0.605 6.023 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.406 -0.280 6.581 1.00 0.00 H new ATOM 685 N THR A 48 -2.544 5.308 4.997 1.00 0.00 N ATOM 686 CA THR A 48 -2.919 6.584 5.593 1.00 0.00 C ATOM 687 C THR A 48 -3.930 7.321 4.723 1.00 0.00 C ATOM 688 O THR A 48 -4.981 7.747 5.203 1.00 0.00 O ATOM 689 CB THR A 48 -1.689 7.486 5.809 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.066 8.664 6.530 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.066 7.878 4.478 1.00 0.00 C ATOM 0 H THR A 48 -1.600 5.284 4.612 1.00 0.00 H new ATOM 0 HA THR A 48 -3.371 6.361 6.560 1.00 0.00 H new ATOM 0 HB THR A 48 -0.953 6.927 6.387 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.278 9.231 6.665 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.199 8.515 4.655 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.754 6.981 3.944 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.798 8.420 3.879 1.00 0.00 H new ATOM 862 N CYS A 60 -9.134 -4.118 0.590 1.00 0.00 N ATOM 863 CA CYS A 60 -7.910 -4.644 -0.003 1.00 0.00 C ATOM 864 C CYS A 60 -8.151 -5.087 -1.443 1.00 0.00 C ATOM 865 O CYS A 60 -9.029 -5.901 -1.730 1.00 0.00 O ATOM 866 CB CYS A 60 -7.383 -5.819 0.823 1.00 0.00 C ATOM 867 SG CYS A 60 -5.798 -6.494 0.228 1.00 0.00 S ATOM 0 HA CYS A 60 -7.165 -3.848 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.263 -5.497 1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.128 -6.614 0.821 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.839 -5.664 0.513 1.00 0.00 H new ATOM 872 N PRO A 61 -7.353 -4.540 -2.372 1.00 0.00 N ATOM 873 CA PRO A 61 -7.459 -4.865 -3.797 1.00 0.00 C ATOM 874 C PRO A 61 -7.004 -6.287 -4.104 1.00 0.00 C ATOM 875 O PRO A 61 -7.530 -6.938 -5.008 1.00 0.00 O ATOM 876 CB PRO A 61 -6.526 -3.850 -4.463 1.00 0.00 C ATOM 877 CG PRO A 61 -5.539 -3.493 -3.405 1.00 0.00 C ATOM 878 CD PRO A 61 -6.285 -3.563 -2.102 1.00 0.00 C ATOM 0 HA PRO A 61 -8.489 -4.814 -4.150 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.033 -4.278 -5.336 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.075 -2.973 -4.805 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.696 -4.183 -3.409 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.134 -2.494 -3.570 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.639 -3.889 -1.286 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.691 -2.592 -1.819 1.00 0.00 H new ATOM 886 N LEU A 62 -6.023 -6.766 -3.345 1.00 0.00 N ATOM 887 CA LEU A 62 -5.497 -8.113 -3.535 1.00 0.00 C ATOM 888 C LEU A 62 -6.504 -9.161 -3.072 1.00 0.00 C ATOM 889 O LEU A 62 -6.746 -10.153 -3.762 1.00 0.00 O ATOM 890 CB LEU A 62 -4.182 -8.281 -2.772 1.00 0.00 C ATOM 891 CG LEU A 62 -3.119 -7.211 -3.024 1.00 0.00 C ATOM 892 CD1 LEU A 62 -1.919 -7.426 -2.115 1.00 0.00 C ATOM 893 CD2 LEU A 62 -2.692 -7.218 -4.485 1.00 0.00 C ATOM 0 H LEU A 62 -5.577 -6.241 -2.593 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.313 -8.258 -4.600 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.404 -8.300 -1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.759 -9.253 -3.027 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.551 -6.236 -2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.173 -6.655 -2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.237 -7.370 -1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.486 -8.407 -2.310 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -1.935 -6.450 -4.647 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.279 -8.194 -4.739 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.556 -7.014 -5.118 1.00 0.00 H new ATOM 905 N CYS A 63 -7.091 -8.934 -1.902 1.00 0.00 N ATOM 906 CA CYS A 63 -8.073 -9.857 -1.346 1.00 0.00 C ATOM 907 C CYS A 63 -9.194 -10.126 -2.347 1.00 0.00 C ATOM 908 O CYS A 63 -9.669 -11.254 -2.474 1.00 0.00 O ATOM 909 CB CYS A 63 -8.657 -9.294 -0.049 1.00 0.00 C ATOM 910 SG CYS A 63 -7.614 -9.573 1.418 1.00 0.00 S ATOM 0 H CYS A 63 -6.903 -8.118 -1.320 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.568 -10.799 -1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.816 -8.223 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.635 -9.744 0.122 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.737 -8.618 1.515 1.00 0.00 H new