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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 19:sc= 0.173 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 63:sc= 0.41 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.311 X(o=-0.31,f=0) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.81 F(o=-2.4!,f=-0.81) USER MOD Single : A 35 LYS NZ :NH3+ -117:sc= -2.29 (180deg=-6.54!) USER MOD Single : A 44 MET CE :methyl -127:sc= -0.107 (180deg=-0.775) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 0.942 -11.041 -5.004 1.00 0.00 N ATOM 33 CA LYS A 3 1.480 -11.678 -3.807 1.00 0.00 C ATOM 34 C LYS A 3 0.369 -12.325 -2.989 1.00 0.00 C ATOM 35 O LYS A 3 0.431 -13.512 -2.668 1.00 0.00 O ATOM 36 CB LYS A 3 2.230 -10.650 -2.956 1.00 0.00 C ATOM 37 CG LYS A 3 3.634 -11.087 -2.574 1.00 0.00 C ATOM 38 CD LYS A 3 4.312 -10.058 -1.682 1.00 0.00 C ATOM 39 CE LYS A 3 5.186 -9.110 -2.488 1.00 0.00 C ATOM 40 NZ LYS A 3 6.613 -9.177 -2.067 1.00 0.00 N ATOM 0 HA LYS A 3 2.174 -12.459 -4.118 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.287 -9.709 -3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.659 -10.456 -2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.590 -12.046 -2.058 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.228 -11.237 -3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.556 -9.487 -1.143 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.920 -10.567 -0.934 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.108 -9.356 -3.547 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.820 -8.090 -2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.175 -8.516 -2.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.691 -8.918 -1.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.970 -10.144 -2.203 1.00 0.00 H new ATOM 54 N SER A 4 -0.647 -11.537 -2.654 1.00 0.00 N ATOM 55 CA SER A 4 -1.772 -12.032 -1.871 1.00 0.00 C ATOM 56 C SER A 4 -3.064 -11.322 -2.265 1.00 0.00 C ATOM 57 O SER A 4 -3.949 -11.917 -2.879 1.00 0.00 O ATOM 58 CB SER A 4 -1.505 -11.840 -0.378 1.00 0.00 C ATOM 59 OG SER A 4 -0.679 -12.873 0.130 1.00 0.00 O ATOM 0 H SER A 4 -0.714 -10.553 -2.913 1.00 0.00 H new ATOM 0 HA SER A 4 -1.886 -13.096 -2.078 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.028 -10.874 -0.212 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.450 -11.826 0.165 1.00 0.00 H new ATOM 0 HG SER A 4 -0.211 -13.312 -0.611 1.00 0.00 H new ATOM 65 N GLY A 5 -3.163 -10.046 -1.909 1.00 0.00 N ATOM 66 CA GLY A 5 -4.347 -9.275 -2.234 1.00 0.00 C ATOM 67 C GLY A 5 -4.096 -8.274 -3.343 1.00 0.00 C ATOM 68 O GLY A 5 -3.487 -8.602 -4.361 1.00 0.00 O ATOM 0 H GLY A 5 -2.443 -9.532 -1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.148 -9.952 -2.533 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.691 -8.749 -1.344 1.00 0.00 H new ATOM 72 N SER A 6 -4.570 -7.051 -3.144 1.00 0.00 N ATOM 73 CA SER A 6 -4.399 -5.995 -4.129 1.00 0.00 C ATOM 74 C SER A 6 -4.329 -4.629 -3.450 1.00 0.00 C ATOM 75 O SER A 6 -4.118 -4.534 -2.241 1.00 0.00 O ATOM 76 CB SER A 6 -5.547 -6.025 -5.141 1.00 0.00 C ATOM 77 OG SER A 6 -5.061 -5.914 -6.468 1.00 0.00 O ATOM 0 H SER A 6 -5.077 -6.767 -2.306 1.00 0.00 H new ATOM 0 HA SER A 6 -3.460 -6.165 -4.656 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.107 -6.954 -5.032 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.239 -5.209 -4.935 1.00 0.00 H new ATOM 0 HG SER A 6 -5.814 -5.937 -7.095 1.00 0.00 H new ATOM 83 N CYS A 7 -4.509 -3.578 -4.240 1.00 0.00 N ATOM 84 CA CYS A 7 -4.470 -2.213 -3.727 1.00 0.00 C ATOM 85 C CYS A 7 -5.738 -1.893 -2.936 1.00 0.00 C ATOM 86 O CYS A 7 -6.843 -2.222 -3.366 1.00 0.00 O ATOM 87 CB CYS A 7 -4.311 -1.222 -4.884 1.00 0.00 C ATOM 88 SG CYS A 7 -4.181 0.520 -4.364 1.00 0.00 S ATOM 0 H CYS A 7 -4.684 -3.645 -5.243 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.615 -2.123 -3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.421 -1.487 -5.454 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.163 -1.326 -5.556 1.00 0.00 H new ATOM 93 N PRO A 8 -5.598 -1.247 -1.763 1.00 0.00 N ATOM 94 CA PRO A 8 -6.744 -0.891 -0.920 1.00 0.00 C ATOM 95 C PRO A 8 -7.600 0.211 -1.535 1.00 0.00 C ATOM 96 O PRO A 8 -8.828 0.131 -1.533 1.00 0.00 O ATOM 97 CB PRO A 8 -6.096 -0.406 0.378 1.00 0.00 C ATOM 98 CG PRO A 8 -4.745 0.070 -0.028 1.00 0.00 C ATOM 99 CD PRO A 8 -4.318 -0.814 -1.167 1.00 0.00 C ATOM 0 HA PRO A 8 -7.423 -1.732 -0.783 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.677 0.395 0.835 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.029 -1.210 1.111 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.776 1.115 -0.336 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.042 0.003 0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.702 -0.274 -1.886 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.730 -1.663 -0.818 1.00 0.00 H new ATOM 316 N LEU A 23 9.148 4.811 -4.512 1.00 0.00 N ATOM 317 CA LEU A 23 10.111 3.904 -3.901 1.00 0.00 C ATOM 318 C LEU A 23 9.982 2.496 -4.475 1.00 0.00 C ATOM 319 O LEU A 23 10.981 1.853 -4.797 1.00 0.00 O ATOM 320 CB LEU A 23 9.924 3.874 -2.390 1.00 0.00 C ATOM 321 CG LEU A 23 11.133 4.349 -1.578 1.00 0.00 C ATOM 322 CD1 LEU A 23 10.787 5.599 -0.781 1.00 0.00 C ATOM 323 CD2 LEU A 23 11.623 3.245 -0.652 1.00 0.00 C ATOM 0 HA LEU A 23 11.111 4.273 -4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.066 4.495 -2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.681 2.855 -2.089 1.00 0.00 H new ATOM 0 HG LEU A 23 11.935 4.597 -2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.659 5.920 -0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.486 6.394 -1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.967 5.379 -0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.482 3.601 -0.084 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.824 2.965 0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.914 2.377 -1.243 1.00 0.00 H new ATOM 335 N CYS A 24 8.746 2.021 -4.598 1.00 0.00 N ATOM 336 CA CYS A 24 8.491 0.689 -5.131 1.00 0.00 C ATOM 337 C CYS A 24 8.046 0.756 -6.588 1.00 0.00 C ATOM 338 O CYS A 24 7.563 1.787 -7.055 1.00 0.00 O ATOM 339 CB CYS A 24 7.422 -0.023 -4.301 1.00 0.00 C ATOM 340 SG CYS A 24 5.825 0.854 -4.237 1.00 0.00 S ATOM 0 H CYS A 24 7.907 2.539 -4.336 1.00 0.00 H new ATOM 0 HA CYS A 24 9.423 0.126 -5.077 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.261 -1.019 -4.713 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.794 -0.154 -3.285 1.00 0.00 H new ATOM 345 N ASN A 25 8.209 -0.356 -7.297 1.00 0.00 N ATOM 346 CA ASN A 25 7.820 -0.436 -8.699 1.00 0.00 C ATOM 347 C ASN A 25 6.638 -1.387 -8.885 1.00 0.00 C ATOM 348 O ASN A 25 5.998 -1.394 -9.936 1.00 0.00 O ATOM 349 CB ASN A 25 9.003 -0.901 -9.552 1.00 0.00 C ATOM 350 CG ASN A 25 9.793 0.258 -10.127 1.00 0.00 C ATOM 351 OD1 ASN A 25 10.452 0.999 -9.397 1.00 0.00 O ATOM 352 ND2 ASN A 25 9.730 0.422 -11.444 1.00 0.00 N ATOM 0 H ASN A 25 8.609 -1.216 -6.922 1.00 0.00 H new ATOM 0 HA ASN A 25 7.516 0.559 -9.023 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.663 -1.521 -8.945 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.637 -1.527 -10.366 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.240 1.186 -11.888 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.171 -0.216 -12.011 1.00 0.00 H new ATOM 359 N SER A 26 6.354 -2.187 -7.858 1.00 0.00 N ATOM 360 CA SER A 26 5.254 -3.136 -7.905 1.00 0.00 C ATOM 361 C SER A 26 5.209 -3.977 -6.636 1.00 0.00 C ATOM 362 O SER A 26 6.004 -3.782 -5.713 1.00 0.00 O ATOM 363 CB SER A 26 5.380 -4.044 -9.130 1.00 0.00 C ATOM 364 OG SER A 26 4.422 -3.705 -10.119 1.00 0.00 O ATOM 0 H SER A 26 6.876 -2.193 -6.982 1.00 0.00 H new ATOM 0 HA SER A 26 4.325 -2.571 -7.979 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.383 -3.959 -9.547 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.246 -5.084 -8.831 1.00 0.00 H new ATOM 0 HG SER A 26 4.587 -2.792 -10.435 1.00 0.00 H new ATOM 370 N ASP A 27 4.272 -4.915 -6.601 1.00 0.00 N ATOM 371 CA ASP A 27 4.109 -5.798 -5.451 1.00 0.00 C ATOM 372 C ASP A 27 5.444 -6.413 -5.043 1.00 0.00 C ATOM 373 O ASP A 27 5.859 -6.311 -3.889 1.00 0.00 O ATOM 374 CB ASP A 27 3.103 -6.899 -5.771 1.00 0.00 C ATOM 375 CG ASP A 27 2.337 -7.358 -4.547 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.977 -7.590 -3.499 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.097 -7.485 -4.635 1.00 0.00 O ATOM 0 H ASP A 27 3.610 -5.085 -7.358 1.00 0.00 H new ATOM 0 HA ASP A 27 3.735 -5.204 -4.617 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.400 -6.537 -6.521 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.626 -7.749 -6.208 1.00 0.00 H new ATOM 382 N SER A 28 6.114 -7.044 -6.000 1.00 0.00 N ATOM 383 CA SER A 28 7.406 -7.667 -5.742 1.00 0.00 C ATOM 384 C SER A 28 8.443 -6.620 -5.340 1.00 0.00 C ATOM 385 O SER A 28 9.470 -6.946 -4.746 1.00 0.00 O ATOM 386 CB SER A 28 7.886 -8.426 -6.981 1.00 0.00 C ATOM 387 OG SER A 28 8.580 -9.607 -6.618 1.00 0.00 O ATOM 0 H SER A 28 5.784 -7.138 -6.961 1.00 0.00 H new ATOM 0 HA SER A 28 7.285 -8.370 -4.918 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.032 -8.681 -7.609 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.538 -7.785 -7.574 1.00 0.00 H new ATOM 0 HG SER A 28 8.875 -10.075 -7.427 1.00 0.00 H new ATOM 393 N GLY A 29 8.165 -5.359 -5.668 1.00 0.00 N ATOM 394 CA GLY A 29 9.081 -4.287 -5.331 1.00 0.00 C ATOM 395 C GLY A 29 9.045 -3.932 -3.862 1.00 0.00 C ATOM 396 O GLY A 29 10.071 -3.605 -3.267 1.00 0.00 O ATOM 0 H GLY A 29 7.322 -5.064 -6.161 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.094 -4.580 -5.605 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.834 -3.404 -5.921 1.00 0.00 H new ATOM 400 N CYS A 30 7.858 -3.999 -3.281 1.00 0.00 N ATOM 401 CA CYS A 30 7.680 -3.683 -1.868 1.00 0.00 C ATOM 402 C CYS A 30 8.100 -4.848 -0.988 1.00 0.00 C ATOM 403 O CYS A 30 7.866 -6.009 -1.326 1.00 0.00 O ATOM 404 CB CYS A 30 6.231 -3.299 -1.590 1.00 0.00 C ATOM 405 SG CYS A 30 5.847 -1.549 -1.918 1.00 0.00 S ATOM 0 H CYS A 30 7.001 -4.269 -3.764 1.00 0.00 H new ATOM 0 HA CYS A 30 8.320 -2.834 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.578 -3.923 -2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.002 -3.521 -0.548 1.00 0.00 H new ATOM 410 N PRO A 31 8.753 -4.555 0.150 1.00 0.00 N ATOM 411 CA PRO A 31 9.230 -5.585 1.062 1.00 0.00 C ATOM 412 C PRO A 31 8.111 -6.229 1.879 1.00 0.00 C ATOM 413 O PRO A 31 6.931 -5.943 1.679 1.00 0.00 O ATOM 414 CB PRO A 31 10.207 -4.845 1.991 1.00 0.00 C ATOM 415 CG PRO A 31 10.338 -3.463 1.440 1.00 0.00 C ATOM 416 CD PRO A 31 9.103 -3.211 0.625 1.00 0.00 C ATOM 0 HA PRO A 31 9.686 -6.408 0.512 1.00 0.00 H new ATOM 0 HB2 PRO A 31 9.831 -4.823 3.014 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.174 -5.347 2.018 1.00 0.00 H new ATOM 0 HG2 PRO A 31 10.429 -2.732 2.243 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.234 -3.374 0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.305 -2.772 1.224 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.295 -2.526 -0.201 1.00 0.00 H new ATOM 424 N ASN A 32 8.505 -7.100 2.807 1.00 0.00 N ATOM 425 CA ASN A 32 7.566 -7.802 3.679 1.00 0.00 C ATOM 426 C ASN A 32 6.394 -8.388 2.886 1.00 0.00 C ATOM 427 O ASN A 32 6.499 -9.484 2.335 1.00 0.00 O ATOM 428 CB ASN A 32 7.060 -6.859 4.776 1.00 0.00 C ATOM 429 CG ASN A 32 8.132 -6.536 5.800 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.252 -7.209 6.824 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.918 -5.501 5.527 1.00 0.00 N ATOM 0 H ASN A 32 9.482 -7.338 2.975 1.00 0.00 H new ATOM 0 HA ASN A 32 8.094 -8.634 4.144 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.705 -5.934 4.321 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.207 -7.315 5.278 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.657 -5.236 6.178 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.783 -4.971 4.666 1.00 0.00 H new ATOM 438 N VAL A 33 5.283 -7.658 2.830 1.00 0.00 N ATOM 439 CA VAL A 33 4.105 -8.111 2.103 1.00 0.00 C ATOM 440 C VAL A 33 3.253 -6.924 1.670 1.00 0.00 C ATOM 441 O VAL A 33 2.061 -7.062 1.393 1.00 0.00 O ATOM 442 CB VAL A 33 3.252 -9.073 2.956 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.705 -8.364 4.186 1.00 0.00 C ATOM 444 CG2 VAL A 33 2.122 -9.665 2.126 1.00 0.00 C ATOM 0 H VAL A 33 5.176 -6.749 3.281 1.00 0.00 H new ATOM 0 HA VAL A 33 4.453 -8.647 1.220 1.00 0.00 H new ATOM 0 HB VAL A 33 3.891 -9.889 3.293 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.107 -9.062 4.772 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.533 -7.997 4.793 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.083 -7.525 3.876 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.532 -10.341 2.745 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.484 -8.863 1.755 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.540 -10.216 1.283 1.00 0.00 H new ATOM 454 N GLN A 34 3.878 -5.753 1.617 1.00 0.00 N ATOM 455 CA GLN A 34 3.198 -4.534 1.224 1.00 0.00 C ATOM 456 C GLN A 34 3.121 -4.422 -0.292 1.00 0.00 C ATOM 457 O GLN A 34 4.048 -4.810 -0.999 1.00 0.00 O ATOM 458 CB GLN A 34 3.922 -3.339 1.818 1.00 0.00 C ATOM 459 CG GLN A 34 3.681 -3.210 3.308 1.00 0.00 C ATOM 460 CD GLN A 34 3.898 -1.803 3.815 1.00 0.00 C ATOM 461 OE1 GLN A 34 4.949 -1.161 3.330 1.00 0.00 O flip ATOM 462 NE2 GLN A 34 3.128 -1.298 4.633 1.00 0.00 N flip ATOM 0 H GLN A 34 4.864 -5.627 1.845 1.00 0.00 H new ATOM 0 HA GLN A 34 2.177 -4.557 1.605 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.992 -3.434 1.631 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.591 -2.429 1.317 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.661 -3.520 3.535 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.347 -3.890 3.840 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.330 -1.831 4.979 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.288 -0.347 4.964 1.00 0.00 H new ATOM 471 N LYS A 35 2.007 -3.898 -0.789 1.00 0.00 N ATOM 472 CA LYS A 35 1.810 -3.743 -2.214 1.00 0.00 C ATOM 473 C LYS A 35 2.329 -2.390 -2.677 1.00 0.00 C ATOM 474 O LYS A 35 2.703 -1.552 -1.862 1.00 0.00 O ATOM 475 CB LYS A 35 0.325 -3.880 -2.535 1.00 0.00 C ATOM 476 CG LYS A 35 -0.067 -5.268 -3.013 1.00 0.00 C ATOM 477 CD LYS A 35 0.364 -6.335 -2.019 1.00 0.00 C ATOM 478 CE LYS A 35 -0.563 -7.538 -2.058 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.203 -8.553 -1.027 1.00 0.00 N ATOM 0 H LYS A 35 1.226 -3.574 -0.218 1.00 0.00 H new ATOM 0 HA LYS A 35 2.366 -4.519 -2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.255 -3.634 -1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.058 -3.152 -3.301 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.147 -5.315 -3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.391 -5.464 -3.982 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.383 -6.652 -2.242 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.374 -5.914 -1.013 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.590 -7.210 -1.900 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.523 -7.995 -3.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.077 -9.439 -1.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.589 -8.199 -0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.023 -8.730 -0.413 1.00 0.00 H new ATOM 493 N CYS A 36 2.353 -2.179 -3.984 1.00 0.00 N ATOM 494 CA CYS A 36 2.831 -0.919 -4.538 1.00 0.00 C ATOM 495 C CYS A 36 1.695 -0.162 -5.217 1.00 0.00 C ATOM 496 O CYS A 36 1.298 -0.490 -6.335 1.00 0.00 O ATOM 497 CB CYS A 36 3.965 -1.167 -5.533 1.00 0.00 C ATOM 498 SG CYS A 36 4.912 0.328 -5.973 1.00 0.00 S ATOM 0 H CYS A 36 2.049 -2.860 -4.680 1.00 0.00 H new ATOM 0 HA CYS A 36 3.211 -0.311 -3.717 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.648 -1.905 -5.112 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.548 -1.600 -6.442 1.00 0.00 H new ATOM 503 N CYS A 37 1.172 0.850 -4.532 1.00 0.00 N ATOM 504 CA CYS A 37 0.079 1.650 -5.066 1.00 0.00 C ATOM 505 C CYS A 37 0.344 3.139 -4.868 1.00 0.00 C ATOM 506 O CYS A 37 1.407 3.534 -4.392 1.00 0.00 O ATOM 507 CB CYS A 37 -1.237 1.260 -4.394 1.00 0.00 C ATOM 508 SG CYS A 37 -2.677 1.256 -5.512 1.00 0.00 S ATOM 0 H CYS A 37 1.489 1.135 -3.605 1.00 0.00 H new ATOM 0 HA CYS A 37 0.007 1.454 -6.136 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.128 0.267 -3.957 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.431 1.950 -3.573 1.00 0.00 H new ATOM 593 N MET A 44 4.566 6.083 -6.294 1.00 0.00 N ATOM 594 CA MET A 44 4.473 4.640 -6.109 1.00 0.00 C ATOM 595 C MET A 44 5.122 4.216 -4.795 1.00 0.00 C ATOM 596 O MET A 44 6.323 3.955 -4.740 1.00 0.00 O ATOM 597 CB MET A 44 5.138 3.910 -7.277 1.00 0.00 C ATOM 598 CG MET A 44 4.417 4.099 -8.602 1.00 0.00 C ATOM 599 SD MET A 44 3.161 2.839 -8.895 1.00 0.00 S ATOM 600 CE MET A 44 1.694 3.679 -8.303 1.00 0.00 C ATOM 0 HA MET A 44 3.417 4.372 -6.076 1.00 0.00 H new ATOM 0 HB2 MET A 44 6.164 4.263 -7.378 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.188 2.845 -7.048 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.950 5.083 -8.620 1.00 0.00 H new ATOM 0 HG3 MET A 44 5.144 4.077 -9.413 1.00 0.00 H new ATOM 0 HE1 MET A 44 1.184 3.050 -7.573 1.00 0.00 H new ATOM 0 HE2 MET A 44 1.978 4.621 -7.835 1.00 0.00 H new ATOM 0 HE3 MET A 44 1.025 3.878 -9.141 1.00 0.00 H new ATOM 610 N THR A 45 4.318 4.149 -3.739 1.00 0.00 N ATOM 611 CA THR A 45 4.812 3.755 -2.425 1.00 0.00 C ATOM 612 C THR A 45 4.199 2.428 -1.989 1.00 0.00 C ATOM 613 O THR A 45 3.370 1.853 -2.696 1.00 0.00 O ATOM 614 CB THR A 45 4.499 4.839 -1.393 1.00 0.00 C ATOM 615 OG1 THR A 45 3.179 5.326 -1.561 1.00 0.00 O ATOM 616 CG2 THR A 45 5.438 6.024 -1.466 1.00 0.00 C ATOM 0 H THR A 45 3.321 4.363 -3.768 1.00 0.00 H new ATOM 0 HA THR A 45 5.893 3.630 -2.493 1.00 0.00 H new ATOM 0 HB THR A 45 4.622 4.358 -0.423 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.998 6.017 -0.890 1.00 0.00 H new ATOM 0 HG21 THR A 45 5.160 6.756 -0.707 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.460 5.689 -1.290 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.370 6.482 -2.453 1.00 0.00 H new ATOM 624 N CYS A 46 4.608 1.948 -0.818 1.00 0.00 N ATOM 625 CA CYS A 46 4.098 0.692 -0.289 1.00 0.00 C ATOM 626 C CYS A 46 2.822 0.922 0.511 1.00 0.00 C ATOM 627 O CYS A 46 2.660 1.953 1.162 1.00 0.00 O ATOM 628 CB CYS A 46 5.147 0.011 0.588 1.00 0.00 C ATOM 629 SG CYS A 46 6.620 -0.566 -0.320 1.00 0.00 S ATOM 0 H CYS A 46 5.291 2.412 -0.219 1.00 0.00 H new ATOM 0 HA CYS A 46 3.869 0.041 -1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.463 0.708 1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.687 -0.840 1.091 1.00 0.00 H new ATOM 634 N THR A 47 1.923 -0.048 0.453 1.00 0.00 N ATOM 635 CA THR A 47 0.654 0.038 1.166 1.00 0.00 C ATOM 636 C THR A 47 0.273 -1.312 1.767 1.00 0.00 C ATOM 637 O THR A 47 0.966 -2.310 1.565 1.00 0.00 O ATOM 638 CB THR A 47 -0.451 0.521 0.226 1.00 0.00 C ATOM 639 OG1 THR A 47 0.100 1.227 -0.873 1.00 0.00 O ATOM 640 CG2 THR A 47 -1.456 1.431 0.898 1.00 0.00 C ATOM 0 H THR A 47 2.048 -0.908 -0.082 1.00 0.00 H new ATOM 0 HA THR A 47 0.771 0.756 1.978 1.00 0.00 H new ATOM 0 HB THR A 47 -0.966 -0.382 -0.101 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.622 1.527 -1.464 1.00 0.00 H new ATOM 0 HG21 THR A 47 -2.212 1.736 0.174 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.935 0.900 1.720 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.946 2.314 1.284 1.00 0.00 H new ATOM 648 N THR A 48 -0.834 -1.333 2.501 1.00 0.00 N ATOM 649 CA THR A 48 -1.311 -2.560 3.128 1.00 0.00 C ATOM 650 C THR A 48 -2.083 -3.417 2.128 1.00 0.00 C ATOM 651 O THR A 48 -2.930 -2.910 1.392 1.00 0.00 O ATOM 652 CB THR A 48 -2.200 -2.229 4.324 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.512 -1.410 5.252 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.688 -3.455 5.066 1.00 0.00 C ATOM 0 H THR A 48 -1.417 -0.515 2.676 1.00 0.00 H new ATOM 0 HA THR A 48 -0.445 -3.126 3.471 1.00 0.00 H new ATOM 0 HB THR A 48 -3.063 -1.711 3.905 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.100 -1.209 6.009 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.314 -3.148 5.904 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.269 -4.082 4.390 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.833 -4.019 5.439 1.00 0.00 H new ATOM 662 N PRO A 49 -1.803 -4.731 2.083 1.00 0.00 N ATOM 663 CA PRO A 49 -2.481 -5.649 1.163 1.00 0.00 C ATOM 664 C PRO A 49 -3.924 -5.916 1.572 1.00 0.00 C ATOM 665 O PRO A 49 -4.195 -6.325 2.702 1.00 0.00 O ATOM 666 CB PRO A 49 -1.650 -6.928 1.265 1.00 0.00 C ATOM 667 CG PRO A 49 -1.055 -6.882 2.628 1.00 0.00 C ATOM 668 CD PRO A 49 -0.808 -5.427 2.923 1.00 0.00 C ATOM 0 HA PRO A 49 -2.543 -5.244 0.153 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.270 -7.815 1.133 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.878 -6.961 0.496 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.730 -7.320 3.363 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.126 -7.451 2.668 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.948 -5.202 3.980 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.210 -5.133 2.667 1.00 0.00 H new ATOM 676 N VAL A 50 -4.851 -5.682 0.647 1.00 0.00 N ATOM 677 CA VAL A 50 -6.266 -5.899 0.917 1.00 0.00 C ATOM 678 C VAL A 50 -6.776 -7.154 0.209 1.00 0.00 C ATOM 679 O VAL A 50 -6.420 -7.413 -0.941 1.00 0.00 O ATOM 680 CB VAL A 50 -7.113 -4.689 0.474 1.00 0.00 C ATOM 681 CG1 VAL A 50 -6.979 -4.456 -1.025 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.570 -4.882 0.866 1.00 0.00 C ATOM 0 H VAL A 50 -4.647 -5.343 -0.293 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.368 -6.029 1.994 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.739 -3.803 0.987 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.585 -3.598 -1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.935 -4.263 -1.271 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.321 -5.340 -1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.151 -4.017 0.545 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -8.960 -5.780 0.386 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.645 -4.987 1.948 1.00 0.00 H new