USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 180 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 Single : A 3 LYS NZ :NH3+ -170:sc= 0.407 (180deg=0.36) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.345 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc=-0.00205 X(o=-0.0021,f=0) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.618 F(o=-2.1!,f=-0.62) USER MOD Single : A 35 LYS NZ :NH3+ -140:sc= -1.84 (180deg=-6.13!) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.00776 USER MOD Single : A 47 THR OG1 : rot 180:sc=-0.00978 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 1.108 -10.646 -5.663 1.00 0.00 N ATOM 33 CA LYS A 3 1.752 -11.350 -4.560 1.00 0.00 C ATOM 34 C LYS A 3 0.747 -12.213 -3.805 1.00 0.00 C ATOM 35 O LYS A 3 0.813 -13.441 -3.847 1.00 0.00 O ATOM 36 CB LYS A 3 2.405 -10.350 -3.603 1.00 0.00 C ATOM 37 CG LYS A 3 3.765 -10.792 -3.094 1.00 0.00 C ATOM 38 CD LYS A 3 4.130 -10.086 -1.799 1.00 0.00 C ATOM 39 CE LYS A 3 5.062 -8.912 -2.048 1.00 0.00 C ATOM 40 NZ LYS A 3 6.128 -8.819 -1.012 1.00 0.00 N ATOM 0 HA LYS A 3 2.521 -12.001 -4.976 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.511 -9.391 -4.110 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.743 -10.189 -2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.762 -11.870 -2.934 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.523 -10.584 -3.849 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.223 -9.734 -1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.607 -10.793 -1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.520 -9.015 -3.032 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.485 -7.987 -2.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.636 -7.918 -1.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.698 -8.866 -0.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.795 -9.608 -1.129 1.00 0.00 H new ATOM 54 N SER A 4 -0.184 -11.561 -3.116 1.00 0.00 N ATOM 55 CA SER A 4 -1.204 -12.268 -2.350 1.00 0.00 C ATOM 56 C SER A 4 -2.568 -11.608 -2.522 1.00 0.00 C ATOM 57 O SER A 4 -3.528 -12.245 -2.956 1.00 0.00 O ATOM 58 CB SER A 4 -0.826 -12.308 -0.869 1.00 0.00 C ATOM 59 OG SER A 4 0.580 -12.351 -0.703 1.00 0.00 O ATOM 0 H SER A 4 -0.253 -10.544 -3.072 1.00 0.00 H new ATOM 0 HA SER A 4 -1.264 -13.288 -2.728 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.228 -11.430 -0.364 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.278 -13.181 -0.399 1.00 0.00 H new ATOM 0 HG SER A 4 0.796 -12.374 0.253 1.00 0.00 H new ATOM 65 N GLY A 5 -2.647 -10.326 -2.180 1.00 0.00 N ATOM 66 CA GLY A 5 -3.895 -9.600 -2.305 1.00 0.00 C ATOM 67 C GLY A 5 -3.847 -8.555 -3.400 1.00 0.00 C ATOM 68 O GLY A 5 -3.365 -8.821 -4.501 1.00 0.00 O ATOM 0 H GLY A 5 -1.867 -9.777 -1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.702 -10.303 -2.512 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.128 -9.118 -1.356 1.00 0.00 H new ATOM 72 N SER A 6 -4.345 -7.365 -3.094 1.00 0.00 N ATOM 73 CA SER A 6 -4.358 -6.274 -4.055 1.00 0.00 C ATOM 74 C SER A 6 -4.265 -4.928 -3.342 1.00 0.00 C ATOM 75 O SER A 6 -3.991 -4.862 -2.143 1.00 0.00 O ATOM 76 CB SER A 6 -5.630 -6.332 -4.909 1.00 0.00 C ATOM 77 OG SER A 6 -6.535 -7.302 -4.414 1.00 0.00 O ATOM 0 H SER A 6 -4.746 -7.132 -2.186 1.00 0.00 H new ATOM 0 HA SER A 6 -3.491 -6.381 -4.707 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.110 -5.354 -4.918 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.368 -6.568 -5.941 1.00 0.00 H new ATOM 0 HG SER A 6 -7.338 -7.317 -4.976 1.00 0.00 H new ATOM 83 N CYS A 7 -4.497 -3.862 -4.095 1.00 0.00 N ATOM 84 CA CYS A 7 -4.445 -2.508 -3.553 1.00 0.00 C ATOM 85 C CYS A 7 -5.817 -2.080 -3.034 1.00 0.00 C ATOM 86 O CYS A 7 -6.841 -2.380 -3.649 1.00 0.00 O ATOM 87 CB CYS A 7 -3.962 -1.530 -4.631 1.00 0.00 C ATOM 88 SG CYS A 7 -4.065 0.228 -4.154 1.00 0.00 S ATOM 0 H CYS A 7 -4.724 -3.908 -5.088 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.743 -2.497 -2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.928 -1.766 -4.881 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.552 -1.684 -5.535 1.00 0.00 H new ATOM 93 N PRO A 8 -5.860 -1.369 -1.891 1.00 0.00 N ATOM 94 CA PRO A 8 -7.121 -0.905 -1.300 1.00 0.00 C ATOM 95 C PRO A 8 -7.890 0.018 -2.239 1.00 0.00 C ATOM 96 O PRO A 8 -7.374 0.436 -3.276 1.00 0.00 O ATOM 97 CB PRO A 8 -6.679 -0.140 -0.047 1.00 0.00 C ATOM 98 CG PRO A 8 -5.303 -0.631 0.244 1.00 0.00 C ATOM 99 CD PRO A 8 -4.695 -0.963 -1.087 1.00 0.00 C ATOM 0 HA PRO A 8 -7.797 -1.734 -1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.685 0.936 -0.220 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.351 -0.332 0.789 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.718 0.129 0.762 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.330 -1.508 0.891 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.183 -0.105 -1.522 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.961 -1.765 -1.007 1.00 0.00 H new ATOM 316 N LEU A 23 9.421 4.728 -4.654 1.00 0.00 N ATOM 317 CA LEU A 23 10.136 3.740 -3.855 1.00 0.00 C ATOM 318 C LEU A 23 9.994 2.342 -4.451 1.00 0.00 C ATOM 319 O LEU A 23 10.988 1.678 -4.743 1.00 0.00 O ATOM 320 CB LEU A 23 9.627 3.751 -2.420 1.00 0.00 C ATOM 321 CG LEU A 23 10.696 4.001 -1.355 1.00 0.00 C ATOM 322 CD1 LEU A 23 10.758 5.476 -0.994 1.00 0.00 C ATOM 323 CD2 LEU A 23 10.421 3.160 -0.116 1.00 0.00 C ATOM 0 HA LEU A 23 11.193 4.006 -3.860 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.859 4.519 -2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.147 2.794 -2.214 1.00 0.00 H new ATOM 0 HG LEU A 23 11.663 3.707 -1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.524 5.633 -0.235 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.003 6.058 -1.883 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.791 5.796 -0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.191 3.350 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.446 3.423 0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.429 2.104 -0.384 1.00 0.00 H new ATOM 335 N CYS A 24 8.752 1.900 -4.627 1.00 0.00 N ATOM 336 CA CYS A 24 8.486 0.580 -5.186 1.00 0.00 C ATOM 337 C CYS A 24 8.027 0.680 -6.637 1.00 0.00 C ATOM 338 O CYS A 24 7.562 1.729 -7.082 1.00 0.00 O ATOM 339 CB CYS A 24 7.424 -0.146 -4.358 1.00 0.00 C ATOM 340 SG CYS A 24 5.794 0.670 -4.360 1.00 0.00 S ATOM 0 H CYS A 24 7.917 2.436 -4.391 1.00 0.00 H new ATOM 0 HA CYS A 24 9.416 0.012 -5.155 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.311 -1.160 -4.740 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.775 -0.230 -3.330 1.00 0.00 H new ATOM 345 N ASN A 25 8.158 -0.423 -7.365 1.00 0.00 N ATOM 346 CA ASN A 25 7.754 -0.471 -8.764 1.00 0.00 C ATOM 347 C ASN A 25 6.542 -1.381 -8.954 1.00 0.00 C ATOM 348 O ASN A 25 5.890 -1.350 -9.998 1.00 0.00 O ATOM 349 CB ASN A 25 8.914 -0.959 -9.635 1.00 0.00 C ATOM 350 CG ASN A 25 9.733 0.185 -10.203 1.00 0.00 C ATOM 351 OD1 ASN A 25 10.744 0.585 -9.626 1.00 0.00 O ATOM 352 ND2 ASN A 25 9.298 0.718 -11.338 1.00 0.00 N ATOM 0 H ASN A 25 8.542 -1.298 -7.008 1.00 0.00 H new ATOM 0 HA ASN A 25 7.477 0.538 -9.069 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.561 -1.607 -9.044 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.521 -1.562 -10.453 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.807 1.491 -11.766 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.455 0.354 -11.782 1.00 0.00 H new ATOM 359 N SER A 26 6.241 -2.188 -7.938 1.00 0.00 N ATOM 360 CA SER A 26 5.110 -3.100 -7.991 1.00 0.00 C ATOM 361 C SER A 26 5.024 -3.936 -6.717 1.00 0.00 C ATOM 362 O SER A 26 5.858 -3.809 -5.816 1.00 0.00 O ATOM 363 CB SER A 26 5.215 -4.018 -9.212 1.00 0.00 C ATOM 364 OG SER A 26 4.182 -4.989 -9.212 1.00 0.00 O ATOM 0 H SER A 26 6.770 -2.225 -7.067 1.00 0.00 H new ATOM 0 HA SER A 26 4.202 -2.503 -8.076 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.159 -3.423 -10.124 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.185 -4.515 -9.215 1.00 0.00 H new ATOM 0 HG SER A 26 4.271 -5.561 -10.003 1.00 0.00 H new ATOM 370 N ASP A 27 4.012 -4.794 -6.653 1.00 0.00 N ATOM 371 CA ASP A 27 3.807 -5.658 -5.497 1.00 0.00 C ATOM 372 C ASP A 27 5.096 -6.376 -5.116 1.00 0.00 C ATOM 373 O ASP A 27 5.495 -6.379 -3.951 1.00 0.00 O ATOM 374 CB ASP A 27 2.708 -6.674 -5.794 1.00 0.00 C ATOM 375 CG ASP A 27 1.916 -7.048 -4.557 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.494 -7.025 -3.451 1.00 0.00 O ATOM 377 OD2 ASP A 27 0.716 -7.364 -4.696 1.00 0.00 O ATOM 0 H ASP A 27 3.318 -4.910 -7.392 1.00 0.00 H new ATOM 0 HA ASP A 27 3.503 -5.037 -4.655 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.032 -6.265 -6.545 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.153 -7.572 -6.222 1.00 0.00 H new ATOM 382 N SER A 28 5.747 -6.977 -6.104 1.00 0.00 N ATOM 383 CA SER A 28 6.998 -7.687 -5.872 1.00 0.00 C ATOM 384 C SER A 28 8.091 -6.723 -5.416 1.00 0.00 C ATOM 385 O SER A 28 9.084 -7.134 -4.816 1.00 0.00 O ATOM 386 CB SER A 28 7.439 -8.415 -7.142 1.00 0.00 C ATOM 387 OG SER A 28 7.628 -7.506 -8.213 1.00 0.00 O ATOM 0 H SER A 28 5.429 -6.987 -7.073 1.00 0.00 H new ATOM 0 HA SER A 28 6.832 -8.420 -5.083 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.366 -8.955 -6.952 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.689 -9.156 -7.418 1.00 0.00 H new ATOM 0 HG SER A 28 7.911 -7.997 -9.013 1.00 0.00 H new ATOM 393 N GLY A 29 7.900 -5.438 -5.705 1.00 0.00 N ATOM 394 CA GLY A 29 8.874 -4.437 -5.319 1.00 0.00 C ATOM 395 C GLY A 29 8.859 -4.159 -3.834 1.00 0.00 C ATOM 396 O GLY A 29 9.909 -4.042 -3.203 1.00 0.00 O ATOM 0 H GLY A 29 7.086 -5.074 -6.200 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.869 -4.770 -5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.675 -3.512 -5.861 1.00 0.00 H new ATOM 400 N CYS A 30 7.664 -4.055 -3.278 1.00 0.00 N ATOM 401 CA CYS A 30 7.505 -3.788 -1.851 1.00 0.00 C ATOM 402 C CYS A 30 7.889 -5.001 -1.023 1.00 0.00 C ATOM 403 O CYS A 30 7.621 -6.139 -1.406 1.00 0.00 O ATOM 404 CB CYS A 30 6.075 -3.364 -1.539 1.00 0.00 C ATOM 405 SG CYS A 30 5.714 -1.621 -1.926 1.00 0.00 S ATOM 0 H CYS A 30 6.787 -4.151 -3.790 1.00 0.00 H new ATOM 0 HA CYS A 30 8.175 -2.970 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.389 -3.999 -2.099 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.879 -3.538 -0.481 1.00 0.00 H new ATOM 410 N PRO A 31 8.551 -4.771 0.123 1.00 0.00 N ATOM 411 CA PRO A 31 8.995 -5.844 0.991 1.00 0.00 C ATOM 412 C PRO A 31 7.933 -6.292 1.992 1.00 0.00 C ATOM 413 O PRO A 31 6.780 -5.863 1.929 1.00 0.00 O ATOM 414 CB PRO A 31 10.183 -5.216 1.713 1.00 0.00 C ATOM 415 CG PRO A 31 9.831 -3.770 1.825 1.00 0.00 C ATOM 416 CD PRO A 31 8.940 -3.447 0.647 1.00 0.00 C ATOM 0 HA PRO A 31 9.230 -6.749 0.432 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.333 -5.665 2.695 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.107 -5.357 1.153 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.318 -3.568 2.765 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.728 -3.151 1.813 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.069 -2.866 0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.468 -2.859 -0.104 1.00 0.00 H new ATOM 424 N ASN A 32 8.339 -7.158 2.919 1.00 0.00 N ATOM 425 CA ASN A 32 7.446 -7.677 3.949 1.00 0.00 C ATOM 426 C ASN A 32 6.154 -8.230 3.339 1.00 0.00 C ATOM 427 O ASN A 32 6.129 -9.356 2.841 1.00 0.00 O ATOM 428 CB ASN A 32 7.142 -6.588 4.980 1.00 0.00 C ATOM 429 CG ASN A 32 8.353 -6.231 5.819 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.607 -6.843 6.856 1.00 0.00 O ATOM 431 ND2 ASN A 32 9.109 -5.234 5.372 1.00 0.00 N ATOM 0 H ASN A 32 9.292 -7.517 2.976 1.00 0.00 H new ATOM 0 HA ASN A 32 7.948 -8.503 4.452 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.783 -5.696 4.467 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.337 -6.925 5.634 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.938 -4.949 5.894 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.861 -4.754 4.507 1.00 0.00 H new ATOM 438 N VAL A 33 5.084 -7.439 3.378 1.00 0.00 N ATOM 439 CA VAL A 33 3.805 -7.851 2.831 1.00 0.00 C ATOM 440 C VAL A 33 3.033 -6.650 2.300 1.00 0.00 C ATOM 441 O VAL A 33 1.824 -6.721 2.081 1.00 0.00 O ATOM 442 CB VAL A 33 2.952 -8.563 3.888 1.00 0.00 C ATOM 443 CG1 VAL A 33 3.394 -10.009 4.052 1.00 0.00 C ATOM 444 CG2 VAL A 33 3.007 -7.823 5.217 1.00 0.00 C ATOM 0 H VAL A 33 5.084 -6.504 3.787 1.00 0.00 H new ATOM 0 HA VAL A 33 4.011 -8.543 2.014 1.00 0.00 H new ATOM 0 HB VAL A 33 1.917 -8.563 3.546 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.776 -10.495 4.807 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.286 -10.532 3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.438 -10.037 4.365 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.394 -8.347 5.951 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.038 -7.782 5.568 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.628 -6.810 5.085 1.00 0.00 H new ATOM 454 N GLN A 34 3.744 -5.545 2.102 1.00 0.00 N ATOM 455 CA GLN A 34 3.143 -4.321 1.608 1.00 0.00 C ATOM 456 C GLN A 34 3.066 -4.321 0.087 1.00 0.00 C ATOM 457 O GLN A 34 3.974 -4.800 -0.590 1.00 0.00 O ATOM 458 CB GLN A 34 3.948 -3.132 2.102 1.00 0.00 C ATOM 459 CG GLN A 34 3.740 -2.872 3.579 1.00 0.00 C ATOM 460 CD GLN A 34 4.048 -1.443 3.970 1.00 0.00 C ATOM 461 OE1 GLN A 34 5.090 -0.879 3.372 1.00 0.00 O flip ATOM 462 NE2 GLN A 34 3.359 -0.852 4.801 1.00 0.00 N flip ATOM 0 H GLN A 34 4.746 -5.477 2.279 1.00 0.00 H new ATOM 0 HA GLN A 34 2.124 -4.252 1.987 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.007 -3.308 1.912 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.666 -2.244 1.536 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.708 -3.102 3.842 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.373 -3.546 4.155 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.567 -1.325 5.236 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.580 0.111 5.055 1.00 0.00 H new ATOM 471 N LYS A 35 1.974 -3.784 -0.443 1.00 0.00 N ATOM 472 CA LYS A 35 1.772 -3.723 -1.875 1.00 0.00 C ATOM 473 C LYS A 35 2.347 -2.429 -2.436 1.00 0.00 C ATOM 474 O LYS A 35 2.800 -1.571 -1.685 1.00 0.00 O ATOM 475 CB LYS A 35 0.281 -3.815 -2.181 1.00 0.00 C ATOM 476 CG LYS A 35 -0.170 -5.204 -2.594 1.00 0.00 C ATOM 477 CD LYS A 35 0.212 -6.238 -1.548 1.00 0.00 C ATOM 478 CE LYS A 35 -0.400 -7.594 -1.851 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.382 -8.490 -0.662 1.00 0.00 N ATOM 0 H LYS A 35 1.213 -3.384 0.106 1.00 0.00 H new ATOM 0 HA LYS A 35 2.288 -4.560 -2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.282 -3.506 -1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.038 -3.111 -2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.250 -5.211 -2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.281 -5.467 -3.551 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.297 -6.330 -1.506 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.118 -5.901 -0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.427 -7.461 -2.190 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.147 -8.064 -2.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.142 -9.457 -0.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.328 -8.150 0.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.320 -8.489 -0.212 1.00 0.00 H new ATOM 493 N CYS A 36 2.325 -2.293 -3.755 1.00 0.00 N ATOM 494 CA CYS A 36 2.845 -1.094 -4.402 1.00 0.00 C ATOM 495 C CYS A 36 1.722 -0.313 -5.072 1.00 0.00 C ATOM 496 O CYS A 36 1.323 -0.618 -6.195 1.00 0.00 O ATOM 497 CB CYS A 36 3.916 -1.464 -5.431 1.00 0.00 C ATOM 498 SG CYS A 36 4.893 -0.047 -6.032 1.00 0.00 S ATOM 0 H CYS A 36 1.955 -2.994 -4.396 1.00 0.00 H new ATOM 0 HA CYS A 36 3.296 -0.463 -3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.592 -2.196 -4.989 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.435 -1.947 -6.282 1.00 0.00 H new ATOM 503 N CYS A 37 1.210 0.693 -4.371 1.00 0.00 N ATOM 504 CA CYS A 37 0.127 1.515 -4.893 1.00 0.00 C ATOM 505 C CYS A 37 0.431 2.997 -4.717 1.00 0.00 C ATOM 506 O CYS A 37 1.525 3.374 -4.295 1.00 0.00 O ATOM 507 CB CYS A 37 -1.182 1.162 -4.186 1.00 0.00 C ATOM 508 SG CYS A 37 -2.636 1.122 -5.283 1.00 0.00 S ATOM 0 H CYS A 37 1.529 0.958 -3.439 1.00 0.00 H new ATOM 0 HA CYS A 37 0.028 1.313 -5.959 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.073 0.188 -3.710 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.360 1.887 -3.392 1.00 0.00 H new ATOM 593 N MET A 44 4.546 5.849 -6.574 1.00 0.00 N ATOM 594 CA MET A 44 4.365 4.423 -6.331 1.00 0.00 C ATOM 595 C MET A 44 5.065 3.996 -5.044 1.00 0.00 C ATOM 596 O MET A 44 6.226 3.586 -5.065 1.00 0.00 O ATOM 597 CB MET A 44 4.900 3.611 -7.514 1.00 0.00 C ATOM 598 CG MET A 44 3.807 3.064 -8.419 1.00 0.00 C ATOM 599 SD MET A 44 3.533 4.092 -9.875 1.00 0.00 S ATOM 600 CE MET A 44 2.150 3.245 -10.633 1.00 0.00 C ATOM 0 HA MET A 44 3.298 4.231 -6.221 1.00 0.00 H new ATOM 0 HB2 MET A 44 5.568 4.239 -8.103 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.496 2.781 -7.135 1.00 0.00 H new ATOM 0 HG2 MET A 44 4.074 2.056 -8.736 1.00 0.00 H new ATOM 0 HG3 MET A 44 2.878 2.986 -7.854 1.00 0.00 H new ATOM 0 HE1 MET A 44 1.863 3.763 -11.548 1.00 0.00 H new ATOM 0 HE2 MET A 44 2.437 2.221 -10.871 1.00 0.00 H new ATOM 0 HE3 MET A 44 1.307 3.235 -9.942 1.00 0.00 H new ATOM 610 N THR A 45 4.353 4.095 -3.926 1.00 0.00 N ATOM 611 CA THR A 45 4.909 3.717 -2.632 1.00 0.00 C ATOM 612 C THR A 45 4.284 2.419 -2.131 1.00 0.00 C ATOM 613 O THR A 45 3.467 1.806 -2.820 1.00 0.00 O ATOM 614 CB THR A 45 4.689 4.835 -1.610 1.00 0.00 C ATOM 615 OG1 THR A 45 3.682 5.729 -2.050 1.00 0.00 O ATOM 616 CG2 THR A 45 5.936 5.649 -1.338 1.00 0.00 C ATOM 0 H THR A 45 3.391 4.433 -3.890 1.00 0.00 H new ATOM 0 HA THR A 45 5.980 3.558 -2.757 1.00 0.00 H new ATOM 0 HB THR A 45 4.393 4.330 -0.690 1.00 0.00 H new ATOM 0 HG1 THR A 45 3.556 6.435 -1.382 1.00 0.00 H new ATOM 0 HG21 THR A 45 5.712 6.424 -0.605 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.718 4.997 -0.949 1.00 0.00 H new ATOM 0 HG23 THR A 45 6.277 6.112 -2.264 1.00 0.00 H new ATOM 624 N CYS A 46 4.671 2.006 -0.929 1.00 0.00 N ATOM 625 CA CYS A 46 4.147 0.782 -0.340 1.00 0.00 C ATOM 626 C CYS A 46 2.907 1.069 0.494 1.00 0.00 C ATOM 627 O CYS A 46 2.785 2.129 1.108 1.00 0.00 O ATOM 628 CB CYS A 46 5.210 0.102 0.521 1.00 0.00 C ATOM 629 SG CYS A 46 6.608 -0.588 -0.424 1.00 0.00 S ATOM 0 H CYS A 46 5.345 2.501 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 46 3.870 0.111 -1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.594 0.824 1.242 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.741 -0.699 1.092 1.00 0.00 H new ATOM 634 N THR A 47 1.989 0.113 0.509 1.00 0.00 N ATOM 635 CA THR A 47 0.749 0.250 1.264 1.00 0.00 C ATOM 636 C THR A 47 0.369 -1.067 1.934 1.00 0.00 C ATOM 637 O THR A 47 1.110 -2.048 1.865 1.00 0.00 O ATOM 638 CB THR A 47 -0.381 0.716 0.345 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.547 1.011 1.092 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.756 -0.302 -0.711 1.00 0.00 C ATOM 0 H THR A 47 2.079 -0.769 0.005 1.00 0.00 H new ATOM 0 HA THR A 47 0.907 0.997 2.042 1.00 0.00 H new ATOM 0 HB THR A 47 0.004 1.606 -0.154 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.257 1.309 0.486 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.563 0.094 -1.327 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.110 -0.511 -1.338 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.085 -1.222 -0.229 1.00 0.00 H new ATOM 648 N THR A 48 -0.792 -1.080 2.580 1.00 0.00 N ATOM 649 CA THR A 48 -1.275 -2.275 3.262 1.00 0.00 C ATOM 650 C THR A 48 -2.019 -3.194 2.292 1.00 0.00 C ATOM 651 O THR A 48 -2.816 -2.731 1.477 1.00 0.00 O ATOM 652 CB THR A 48 -2.193 -1.888 4.418 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.527 -1.021 5.320 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.696 -3.076 5.209 1.00 0.00 C ATOM 0 H THR A 48 -1.416 -0.276 2.646 1.00 0.00 H new ATOM 0 HA THR A 48 -0.412 -2.813 3.655 1.00 0.00 H new ATOM 0 HB THR A 48 -3.047 -1.395 3.954 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.133 -0.783 6.053 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.343 -2.729 6.015 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.259 -3.739 4.552 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.849 -3.617 5.631 1.00 0.00 H new ATOM 662 N PRO A 49 -1.768 -4.514 2.366 1.00 0.00 N ATOM 663 CA PRO A 49 -2.420 -5.492 1.489 1.00 0.00 C ATOM 664 C PRO A 49 -3.882 -5.717 1.857 1.00 0.00 C ATOM 665 O PRO A 49 -4.206 -5.983 3.014 1.00 0.00 O ATOM 666 CB PRO A 49 -1.612 -6.768 1.725 1.00 0.00 C ATOM 667 CG PRO A 49 -1.085 -6.626 3.110 1.00 0.00 C ATOM 668 CD PRO A 49 -0.831 -5.156 3.308 1.00 0.00 C ATOM 0 HA PRO A 49 -2.435 -5.162 0.450 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.236 -7.656 1.627 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.803 -6.865 1.001 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.802 -7.000 3.841 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.168 -7.201 3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -1.024 -4.850 4.336 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.204 -4.894 3.086 1.00 0.00 H new ATOM 676 N VAL A 50 -4.763 -5.611 0.865 1.00 0.00 N ATOM 677 CA VAL A 50 -6.190 -5.808 1.093 1.00 0.00 C ATOM 678 C VAL A 50 -6.681 -7.091 0.424 1.00 0.00 C ATOM 679 O VAL A 50 -6.336 -7.371 -0.724 1.00 0.00 O ATOM 680 CB VAL A 50 -7.013 -4.614 0.568 1.00 0.00 C ATOM 681 CG1 VAL A 50 -6.895 -4.498 -0.944 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.469 -4.745 0.988 1.00 0.00 C ATOM 0 H VAL A 50 -4.514 -5.391 -0.099 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.332 -5.888 2.171 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.610 -3.701 1.007 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.484 -3.649 -1.291 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.850 -4.351 -1.217 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.266 -5.411 -1.409 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.035 -3.894 0.609 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -8.884 -5.667 0.581 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.533 -4.768 2.076 1.00 0.00 H new