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 Set 1.1: A 4 SER OG : rot 180:sc= -0.835 USER MOD Set 1.2: A 35 LYS NZ :NH3+ -144:sc= -3.04 (180deg=-6.64!) USER MOD Single : A 3 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.00914) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0639 USER MOD Single : A 25 ASN : amide:sc= -0.196 K(o=-0.2,f=-1.4!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.351 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.781 F(o=-2.1!,f=-0.78) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -160:sc=-0.00689 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 0.842 -11.046 -5.319 1.00 0.00 N ATOM 33 CA LYS A 3 1.380 -11.665 -4.115 1.00 0.00 C ATOM 34 C LYS A 3 0.286 -12.392 -3.341 1.00 0.00 C ATOM 35 O LYS A 3 0.286 -13.619 -3.250 1.00 0.00 O ATOM 36 CB LYS A 3 2.037 -10.609 -3.223 1.00 0.00 C ATOM 37 CG LYS A 3 3.342 -11.069 -2.597 1.00 0.00 C ATOM 38 CD LYS A 3 3.775 -10.145 -1.469 1.00 0.00 C ATOM 39 CE LYS A 3 4.791 -9.120 -1.948 1.00 0.00 C ATOM 40 NZ LYS A 3 5.946 -9.004 -1.014 1.00 0.00 N ATOM 0 HA LYS A 3 2.132 -12.394 -4.417 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.223 -9.712 -3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.342 -10.331 -2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.226 -12.083 -2.214 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.120 -11.104 -3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.903 -9.632 -1.062 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.205 -10.734 -0.659 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.151 -9.401 -2.938 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.307 -8.149 -2.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.389 -8.069 -1.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.614 -9.117 -0.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.643 -9.745 -1.230 1.00 0.00 H new ATOM 54 N SER A 4 -0.645 -11.624 -2.784 1.00 0.00 N ATOM 55 CA SER A 4 -1.747 -12.195 -2.016 1.00 0.00 C ATOM 56 C SER A 4 -3.051 -11.460 -2.307 1.00 0.00 C ATOM 57 O SER A 4 -4.005 -12.048 -2.818 1.00 0.00 O ATOM 58 CB SER A 4 -1.437 -12.135 -0.519 1.00 0.00 C ATOM 59 OG SER A 4 -1.230 -10.799 -0.093 1.00 0.00 O ATOM 0 H SER A 4 -0.659 -10.606 -2.850 1.00 0.00 H new ATOM 0 HA SER A 4 -1.864 -13.237 -2.315 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.260 -12.576 0.044 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.549 -12.730 -0.304 1.00 0.00 H new ATOM 0 HG SER A 4 -1.035 -10.788 0.867 1.00 0.00 H new ATOM 65 N GLY A 5 -3.085 -10.172 -1.980 1.00 0.00 N ATOM 66 CA GLY A 5 -4.277 -9.379 -2.214 1.00 0.00 C ATOM 67 C GLY A 5 -4.100 -8.392 -3.348 1.00 0.00 C ATOM 68 O GLY A 5 -3.583 -8.739 -4.410 1.00 0.00 O ATOM 0 H GLY A 5 -2.308 -9.664 -1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.112 -10.042 -2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.536 -8.839 -1.303 1.00 0.00 H new ATOM 72 N SER A 6 -4.530 -7.158 -3.122 1.00 0.00 N ATOM 73 CA SER A 6 -4.422 -6.113 -4.127 1.00 0.00 C ATOM 74 C SER A 6 -4.268 -4.743 -3.471 1.00 0.00 C ATOM 75 O SER A 6 -3.966 -4.643 -2.281 1.00 0.00 O ATOM 76 CB SER A 6 -5.649 -6.126 -5.041 1.00 0.00 C ATOM 77 OG SER A 6 -6.363 -7.345 -4.924 1.00 0.00 O ATOM 0 H SER A 6 -4.959 -6.857 -2.247 1.00 0.00 H new ATOM 0 HA SER A 6 -3.533 -6.308 -4.727 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.304 -5.292 -4.787 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.337 -5.982 -6.075 1.00 0.00 H new ATOM 0 HG SER A 6 -7.143 -7.326 -5.517 1.00 0.00 H new ATOM 83 N CYS A 7 -4.480 -3.694 -4.255 1.00 0.00 N ATOM 84 CA CYS A 7 -4.368 -2.326 -3.761 1.00 0.00 C ATOM 85 C CYS A 7 -5.632 -1.915 -3.005 1.00 0.00 C ATOM 86 O CYS A 7 -6.744 -2.242 -3.421 1.00 0.00 O ATOM 87 CB CYS A 7 -4.118 -1.365 -4.928 1.00 0.00 C ATOM 88 SG CYS A 7 -4.149 0.401 -4.473 1.00 0.00 S ATOM 0 H CYS A 7 -4.732 -3.764 -5.241 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.525 -2.278 -3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.149 -1.596 -5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.871 -1.543 -5.696 1.00 0.00 H new ATOM 93 N PRO A 8 -5.480 -1.189 -1.881 1.00 0.00 N ATOM 94 CA PRO A 8 -6.620 -0.736 -1.075 1.00 0.00 C ATOM 95 C PRO A 8 -7.605 0.097 -1.889 1.00 0.00 C ATOM 96 O PRO A 8 -7.607 0.048 -3.119 1.00 0.00 O ATOM 97 CB PRO A 8 -5.976 0.121 0.019 1.00 0.00 C ATOM 98 CG PRO A 8 -4.563 -0.344 0.089 1.00 0.00 C ATOM 99 CD PRO A 8 -4.193 -0.753 -1.308 1.00 0.00 C ATOM 0 HA PRO A 8 -7.200 -1.574 -0.688 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.031 1.182 -0.226 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.483 -0.012 0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.908 0.449 0.450 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.461 -1.180 0.781 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.762 0.076 -1.870 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.457 -1.557 -1.311 1.00 0.00 H new ATOM 316 N LEU A 23 8.893 4.835 -4.095 1.00 0.00 N ATOM 317 CA LEU A 23 9.944 3.988 -3.541 1.00 0.00 C ATOM 318 C LEU A 23 9.882 2.575 -4.117 1.00 0.00 C ATOM 319 O LEU A 23 10.885 1.863 -4.140 1.00 0.00 O ATOM 320 CB LEU A 23 9.830 3.933 -2.015 1.00 0.00 C ATOM 321 CG LEU A 23 8.518 3.352 -1.484 1.00 0.00 C ATOM 322 CD1 LEU A 23 8.717 1.916 -1.022 1.00 0.00 C ATOM 323 CD2 LEU A 23 7.975 4.209 -0.349 1.00 0.00 C ATOM 0 HA LEU A 23 10.904 4.425 -3.816 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.657 3.339 -1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.949 4.942 -1.620 1.00 0.00 H new ATOM 0 HG LEU A 23 7.789 3.353 -2.294 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.773 1.520 -0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.059 1.308 -1.860 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.462 1.890 -0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.042 3.780 0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.702 4.241 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.792 5.220 -0.712 1.00 0.00 H new ATOM 335 N CYS A 24 8.701 2.171 -4.579 1.00 0.00 N ATOM 336 CA CYS A 24 8.523 0.839 -5.148 1.00 0.00 C ATOM 337 C CYS A 24 8.058 0.917 -6.598 1.00 0.00 C ATOM 338 O CYS A 24 7.576 1.954 -7.053 1.00 0.00 O ATOM 339 CB CYS A 24 7.515 0.036 -4.326 1.00 0.00 C ATOM 340 SG CYS A 24 5.832 0.738 -4.323 1.00 0.00 S ATOM 0 H CYS A 24 7.857 2.744 -4.570 1.00 0.00 H new ATOM 0 HA CYS A 24 9.490 0.336 -5.121 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.472 -0.981 -4.716 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.871 -0.031 -3.298 1.00 0.00 H new ATOM 345 N ASN A 25 8.205 -0.191 -7.317 1.00 0.00 N ATOM 346 CA ASN A 25 7.799 -0.258 -8.716 1.00 0.00 C ATOM 347 C ASN A 25 6.657 -1.256 -8.913 1.00 0.00 C ATOM 348 O ASN A 25 6.004 -1.262 -9.956 1.00 0.00 O ATOM 349 CB ASN A 25 8.991 -0.649 -9.593 1.00 0.00 C ATOM 350 CG ASN A 25 9.594 0.542 -10.312 1.00 0.00 C ATOM 351 OD1 ASN A 25 8.894 1.491 -10.663 1.00 0.00 O ATOM 352 ND2 ASN A 25 10.903 0.498 -10.534 1.00 0.00 N ATOM 0 H ASN A 25 8.603 -1.057 -6.953 1.00 0.00 H new ATOM 0 HA ASN A 25 7.443 0.729 -9.011 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.754 -1.121 -8.975 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.672 -1.389 -10.326 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.365 1.271 -11.013 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.446 -0.309 -10.226 1.00 0.00 H new ATOM 359 N SER A 26 6.417 -2.095 -7.905 1.00 0.00 N ATOM 360 CA SER A 26 5.356 -3.087 -7.969 1.00 0.00 C ATOM 361 C SER A 26 5.335 -3.941 -6.705 1.00 0.00 C ATOM 362 O SER A 26 6.158 -3.763 -5.803 1.00 0.00 O ATOM 363 CB SER A 26 5.528 -3.981 -9.200 1.00 0.00 C ATOM 364 OG SER A 26 4.568 -5.023 -9.215 1.00 0.00 O ATOM 0 H SER A 26 6.948 -2.103 -7.034 1.00 0.00 H new ATOM 0 HA SER A 26 4.406 -2.558 -8.048 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.431 -3.381 -10.105 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.531 -4.407 -9.206 1.00 0.00 H new ATOM 0 HG SER A 26 4.699 -5.577 -10.012 1.00 0.00 H new ATOM 370 N ASP A 27 4.387 -4.869 -6.646 1.00 0.00 N ATOM 371 CA ASP A 27 4.250 -5.756 -5.497 1.00 0.00 C ATOM 372 C ASP A 27 5.588 -6.392 -5.138 1.00 0.00 C ATOM 373 O ASP A 27 5.993 -6.398 -3.976 1.00 0.00 O ATOM 374 CB ASP A 27 3.216 -6.839 -5.790 1.00 0.00 C ATOM 375 CG ASP A 27 2.461 -7.273 -4.549 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.964 -7.030 -3.433 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.365 -7.854 -4.695 1.00 0.00 O ATOM 0 H ASP A 27 3.700 -5.027 -7.383 1.00 0.00 H new ATOM 0 HA ASP A 27 3.914 -5.163 -4.646 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.508 -6.469 -6.531 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.714 -7.703 -6.229 1.00 0.00 H new ATOM 382 N SER A 28 6.276 -6.917 -6.147 1.00 0.00 N ATOM 383 CA SER A 28 7.575 -7.544 -5.938 1.00 0.00 C ATOM 384 C SER A 28 8.591 -6.522 -5.438 1.00 0.00 C ATOM 385 O SER A 28 9.599 -6.882 -4.827 1.00 0.00 O ATOM 386 CB SER A 28 8.071 -8.182 -7.237 1.00 0.00 C ATOM 387 OG SER A 28 7.669 -9.538 -7.327 1.00 0.00 O ATOM 0 H SER A 28 5.956 -6.920 -7.115 1.00 0.00 H new ATOM 0 HA SER A 28 7.462 -8.321 -5.182 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.681 -7.627 -8.090 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.158 -8.118 -7.285 1.00 0.00 H new ATOM 0 HG SER A 28 7.997 -9.921 -8.167 1.00 0.00 H new ATOM 393 N GLY A 29 8.320 -5.245 -5.699 1.00 0.00 N ATOM 394 CA GLY A 29 9.217 -4.192 -5.268 1.00 0.00 C ATOM 395 C GLY A 29 9.140 -3.942 -3.780 1.00 0.00 C ATOM 396 O GLY A 29 10.157 -3.722 -3.122 1.00 0.00 O ATOM 0 H GLY A 29 7.493 -4.923 -6.202 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.240 -4.457 -5.537 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.976 -3.272 -5.801 1.00 0.00 H new ATOM 400 N CYS A 30 7.928 -3.979 -3.251 1.00 0.00 N ATOM 401 CA CYS A 30 7.709 -3.756 -1.825 1.00 0.00 C ATOM 402 C CYS A 30 8.084 -4.985 -1.017 1.00 0.00 C ATOM 403 O CYS A 30 7.884 -6.117 -1.458 1.00 0.00 O ATOM 404 CB CYS A 30 6.258 -3.365 -1.561 1.00 0.00 C ATOM 405 SG CYS A 30 5.876 -1.625 -1.945 1.00 0.00 S ATOM 0 H CYS A 30 7.078 -4.161 -3.785 1.00 0.00 H new ATOM 0 HA CYS A 30 8.353 -2.935 -1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.606 -4.008 -2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.027 -3.554 -0.513 1.00 0.00 H new ATOM 410 N PRO A 31 8.662 -4.776 0.176 1.00 0.00 N ATOM 411 CA PRO A 31 9.094 -5.866 1.033 1.00 0.00 C ATOM 412 C PRO A 31 7.987 -6.396 1.943 1.00 0.00 C ATOM 413 O PRO A 31 6.823 -6.018 1.814 1.00 0.00 O ATOM 414 CB PRO A 31 10.202 -5.220 1.857 1.00 0.00 C ATOM 415 CG PRO A 31 9.783 -3.796 1.999 1.00 0.00 C ATOM 416 CD PRO A 31 8.969 -3.460 0.772 1.00 0.00 C ATOM 0 HA PRO A 31 9.405 -6.738 0.458 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.305 -5.702 2.829 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.167 -5.301 1.357 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.194 -3.654 2.905 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.652 -3.143 2.078 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.060 -2.918 1.032 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.529 -2.830 0.081 1.00 0.00 H new ATOM 424 N ASN A 32 8.372 -7.274 2.868 1.00 0.00 N ATOM 425 CA ASN A 32 7.437 -7.872 3.817 1.00 0.00 C ATOM 426 C ASN A 32 6.198 -8.424 3.109 1.00 0.00 C ATOM 427 O ASN A 32 6.201 -9.562 2.639 1.00 0.00 O ATOM 428 CB ASN A 32 7.040 -6.847 4.883 1.00 0.00 C ATOM 429 CG ASN A 32 8.178 -6.530 5.833 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.555 -7.355 6.665 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.732 -5.329 5.713 1.00 0.00 N ATOM 0 H ASN A 32 9.336 -7.589 2.980 1.00 0.00 H new ATOM 0 HA ASN A 32 7.937 -8.710 4.303 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.711 -5.929 4.396 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.192 -7.228 5.451 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.502 -5.059 6.325 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.387 -4.676 5.009 1.00 0.00 H new ATOM 438 N VAL A 33 5.143 -7.617 3.031 1.00 0.00 N ATOM 439 CA VAL A 33 3.909 -8.031 2.377 1.00 0.00 C ATOM 440 C VAL A 33 3.117 -6.816 1.902 1.00 0.00 C ATOM 441 O VAL A 33 1.912 -6.897 1.665 1.00 0.00 O ATOM 442 CB VAL A 33 3.031 -8.880 3.320 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.577 -8.060 4.519 1.00 0.00 C ATOM 444 CG2 VAL A 33 1.836 -9.453 2.571 1.00 0.00 C ATOM 0 H VAL A 33 5.120 -6.672 3.414 1.00 0.00 H new ATOM 0 HA VAL A 33 4.186 -8.640 1.516 1.00 0.00 H new ATOM 0 HB VAL A 33 3.631 -9.712 3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.959 -8.679 5.170 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.449 -7.710 5.071 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.997 -7.203 4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.230 -10.048 3.254 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.234 -8.638 2.168 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.187 -10.083 1.754 1.00 0.00 H new ATOM 454 N GLN A 34 3.809 -5.690 1.767 1.00 0.00 N ATOM 455 CA GLN A 34 3.190 -4.455 1.325 1.00 0.00 C ATOM 456 C GLN A 34 3.122 -4.392 -0.195 1.00 0.00 C ATOM 457 O GLN A 34 4.043 -4.830 -0.884 1.00 0.00 O ATOM 458 CB GLN A 34 3.969 -3.274 1.877 1.00 0.00 C ATOM 459 CG GLN A 34 3.741 -3.083 3.360 1.00 0.00 C ATOM 460 CD GLN A 34 4.015 -1.668 3.817 1.00 0.00 C ATOM 461 OE1 GLN A 34 5.080 -1.079 3.293 1.00 0.00 O flip ATOM 462 NE2 GLN A 34 3.279 -1.109 4.630 1.00 0.00 N flip ATOM 0 H GLN A 34 4.807 -5.612 1.960 1.00 0.00 H new ATOM 0 HA GLN A 34 2.168 -4.418 1.702 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.033 -3.423 1.691 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.677 -2.368 1.346 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.711 -3.345 3.601 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.382 -3.769 3.913 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.469 -1.601 5.008 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.479 -0.154 4.926 1.00 0.00 H new ATOM 471 N LYS A 35 2.027 -3.850 -0.713 1.00 0.00 N ATOM 472 CA LYS A 35 1.839 -3.735 -2.143 1.00 0.00 C ATOM 473 C LYS A 35 2.407 -2.414 -2.641 1.00 0.00 C ATOM 474 O LYS A 35 2.820 -1.574 -1.848 1.00 0.00 O ATOM 475 CB LYS A 35 0.351 -3.826 -2.466 1.00 0.00 C ATOM 476 CG LYS A 35 -0.087 -5.208 -2.916 1.00 0.00 C ATOM 477 CD LYS A 35 0.226 -6.255 -1.860 1.00 0.00 C ATOM 478 CE LYS A 35 -0.510 -7.556 -2.128 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.399 -8.505 -0.985 1.00 0.00 N ATOM 0 H LYS A 35 1.255 -3.483 -0.156 1.00 0.00 H new ATOM 0 HA LYS A 35 2.365 -4.547 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.222 -3.541 -1.584 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.112 -3.105 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.157 -5.204 -3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.416 -5.466 -3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.300 -6.441 -1.839 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.051 -5.875 -0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.561 -7.344 -2.323 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.107 -8.022 -3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.333 -9.478 -1.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.453 -8.283 -0.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.239 -8.417 -0.378 1.00 0.00 H new ATOM 493 N CYS A 36 2.432 -2.233 -3.952 1.00 0.00 N ATOM 494 CA CYS A 36 2.957 -1.006 -4.534 1.00 0.00 C ATOM 495 C CYS A 36 1.838 -0.162 -5.134 1.00 0.00 C ATOM 496 O CYS A 36 1.529 -0.275 -6.321 1.00 0.00 O ATOM 497 CB CYS A 36 4.007 -1.325 -5.599 1.00 0.00 C ATOM 498 SG CYS A 36 5.036 0.101 -6.079 1.00 0.00 S ATOM 0 H CYS A 36 2.097 -2.916 -4.631 1.00 0.00 H new ATOM 0 HA CYS A 36 3.428 -0.431 -3.737 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.655 -2.119 -5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.504 -1.712 -6.485 1.00 0.00 H new ATOM 503 N CYS A 37 1.238 0.683 -4.305 1.00 0.00 N ATOM 504 CA CYS A 37 0.154 1.550 -4.746 1.00 0.00 C ATOM 505 C CYS A 37 0.358 2.969 -4.232 1.00 0.00 C ATOM 506 O CYS A 37 1.368 3.275 -3.599 1.00 0.00 O ATOM 507 CB CYS A 37 -1.187 1.010 -4.253 1.00 0.00 C ATOM 508 SG CYS A 37 -2.550 1.182 -5.449 1.00 0.00 S ATOM 0 H CYS A 37 1.485 0.786 -3.321 1.00 0.00 H new ATOM 0 HA CYS A 37 0.154 1.569 -5.836 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.071 -0.044 -4.002 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.458 1.529 -3.334 1.00 0.00 H new ATOM 593 N MET A 44 4.708 5.886 -6.810 1.00 0.00 N ATOM 594 CA MET A 44 4.247 4.611 -6.271 1.00 0.00 C ATOM 595 C MET A 44 4.992 4.247 -4.989 1.00 0.00 C ATOM 596 O MET A 44 6.214 4.094 -4.989 1.00 0.00 O ATOM 597 CB MET A 44 4.420 3.503 -7.314 1.00 0.00 C ATOM 598 CG MET A 44 3.108 3.012 -7.902 1.00 0.00 C ATOM 599 SD MET A 44 3.247 2.572 -9.645 1.00 0.00 S ATOM 600 CE MET A 44 1.520 2.437 -10.098 1.00 0.00 C ATOM 0 HA MET A 44 3.189 4.713 -6.028 1.00 0.00 H new ATOM 0 HB2 MET A 44 5.055 3.870 -8.120 1.00 0.00 H new ATOM 0 HB3 MET A 44 4.941 2.662 -6.856 1.00 0.00 H new ATOM 0 HG2 MET A 44 2.765 2.144 -7.339 1.00 0.00 H new ATOM 0 HG3 MET A 44 2.350 3.787 -7.787 1.00 0.00 H new ATOM 0 HE1 MET A 44 1.440 2.169 -11.152 1.00 0.00 H new ATOM 0 HE2 MET A 44 1.044 1.667 -9.491 1.00 0.00 H new ATOM 0 HE3 MET A 44 1.023 3.392 -9.928 1.00 0.00 H new ATOM 610 N THR A 45 4.243 4.102 -3.901 1.00 0.00 N ATOM 611 CA THR A 45 4.822 3.747 -2.611 1.00 0.00 C ATOM 612 C THR A 45 4.208 2.452 -2.089 1.00 0.00 C ATOM 613 O THR A 45 3.279 1.912 -2.688 1.00 0.00 O ATOM 614 CB THR A 45 4.605 4.874 -1.601 1.00 0.00 C ATOM 615 OG1 THR A 45 3.222 5.115 -1.409 1.00 0.00 O ATOM 616 CG2 THR A 45 5.246 6.181 -2.015 1.00 0.00 C ATOM 0 H THR A 45 3.231 4.225 -3.887 1.00 0.00 H new ATOM 0 HA THR A 45 5.893 3.597 -2.745 1.00 0.00 H new ATOM 0 HB THR A 45 5.078 4.532 -0.680 1.00 0.00 H new ATOM 0 HG1 THR A 45 3.103 5.838 -0.758 1.00 0.00 H new ATOM 0 HG21 THR A 45 5.054 6.938 -1.254 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.321 6.041 -2.123 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.825 6.508 -2.966 1.00 0.00 H new ATOM 624 N CYS A 46 4.728 1.955 -0.970 1.00 0.00 N ATOM 625 CA CYS A 46 4.219 0.727 -0.382 1.00 0.00 C ATOM 626 C CYS A 46 2.958 0.996 0.426 1.00 0.00 C ATOM 627 O CYS A 46 2.815 2.047 1.051 1.00 0.00 O ATOM 628 CB CYS A 46 5.276 0.068 0.502 1.00 0.00 C ATOM 629 SG CYS A 46 6.712 -0.586 -0.413 1.00 0.00 S ATOM 0 H CYS A 46 5.498 2.384 -0.457 1.00 0.00 H new ATOM 0 HA CYS A 46 3.973 0.046 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.626 0.795 1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.812 -0.746 1.058 1.00 0.00 H new ATOM 634 N THR A 47 2.047 0.036 0.402 1.00 0.00 N ATOM 635 CA THR A 47 0.785 0.153 1.122 1.00 0.00 C ATOM 636 C THR A 47 0.396 -1.176 1.760 1.00 0.00 C ATOM 637 O THR A 47 1.096 -2.177 1.611 1.00 0.00 O ATOM 638 CB THR A 47 -0.321 0.621 0.176 1.00 0.00 C ATOM 639 OG1 THR A 47 0.224 1.340 -0.917 1.00 0.00 O ATOM 640 CG2 THR A 47 -1.345 1.511 0.846 1.00 0.00 C ATOM 0 H THR A 47 2.158 -0.839 -0.111 1.00 0.00 H new ATOM 0 HA THR A 47 0.914 0.890 1.915 1.00 0.00 H new ATOM 0 HB THR A 47 -0.818 -0.289 -0.159 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.475 1.891 -1.327 1.00 0.00 H new ATOM 0 HG21 THR A 47 -2.101 1.807 0.119 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.820 0.968 1.663 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.852 2.400 1.240 1.00 0.00 H new ATOM 648 N THR A 48 -0.731 -1.179 2.464 1.00 0.00 N ATOM 649 CA THR A 48 -1.220 -2.385 3.119 1.00 0.00 C ATOM 650 C THR A 48 -2.010 -3.249 2.137 1.00 0.00 C ATOM 651 O THR A 48 -2.839 -2.741 1.383 1.00 0.00 O ATOM 652 CB THR A 48 -2.096 -2.022 4.314 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.440 -1.090 5.154 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.479 -3.215 5.163 1.00 0.00 C ATOM 0 H THR A 48 -1.323 -0.359 2.595 1.00 0.00 H new ATOM 0 HA THR A 48 -0.360 -2.955 3.471 1.00 0.00 H new ATOM 0 HB THR A 48 -3.003 -1.597 3.885 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.019 -0.869 5.913 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.101 -2.885 5.995 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.034 -3.930 4.556 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.578 -3.690 5.551 1.00 0.00 H new ATOM 662 N PRO A 49 -1.764 -4.572 2.131 1.00 0.00 N ATOM 663 CA PRO A 49 -2.460 -5.497 1.232 1.00 0.00 C ATOM 664 C PRO A 49 -3.919 -5.699 1.627 1.00 0.00 C ATOM 665 O PRO A 49 -4.224 -5.995 2.782 1.00 0.00 O ATOM 666 CB PRO A 49 -1.678 -6.802 1.390 1.00 0.00 C ATOM 667 CG PRO A 49 -1.089 -6.723 2.755 1.00 0.00 C ATOM 668 CD PRO A 49 -0.792 -5.269 2.995 1.00 0.00 C ATOM 0 HA PRO A 49 -2.491 -5.125 0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.330 -7.670 1.289 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.904 -6.895 0.629 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.783 -7.108 3.502 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.182 -7.323 2.824 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.922 -5.000 4.043 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.235 -5.019 2.727 1.00 0.00 H new ATOM 676 N VAL A 50 -4.818 -5.537 0.660 1.00 0.00 N ATOM 677 CA VAL A 50 -6.244 -5.701 0.912 1.00 0.00 C ATOM 678 C VAL A 50 -6.745 -7.043 0.377 1.00 0.00 C ATOM 679 O VAL A 50 -6.395 -7.445 -0.732 1.00 0.00 O ATOM 680 CB VAL A 50 -7.063 -4.562 0.270 1.00 0.00 C ATOM 681 CG1 VAL A 50 -6.916 -4.576 -1.244 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.527 -4.664 0.670 1.00 0.00 C ATOM 0 H VAL A 50 -4.584 -5.293 -0.302 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.382 -5.670 1.993 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.673 -3.613 0.638 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.502 -3.764 -1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.867 -4.446 -1.509 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.273 -5.528 -1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.088 -3.852 0.207 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -8.930 -5.620 0.336 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.614 -4.593 1.754 1.00 0.00 H new