USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 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+ 148:sc= 0.0347 (180deg=-0.372) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0789 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.114 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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -178:sc= -1.46 (180deg=-1.5) 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 180:sc= -0.167 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 0.931 -10.374 -5.460 1.00 0.00 N ATOM 33 CA LYS A 3 1.550 -11.090 -4.349 1.00 0.00 C ATOM 34 C LYS A 3 0.547 -12.023 -3.677 1.00 0.00 C ATOM 35 O LYS A 3 0.647 -13.245 -3.792 1.00 0.00 O ATOM 36 CB LYS A 3 2.111 -10.098 -3.328 1.00 0.00 C ATOM 37 CG LYS A 3 3.504 -10.454 -2.838 1.00 0.00 C ATOM 38 CD LYS A 3 3.854 -9.704 -1.562 1.00 0.00 C ATOM 39 CE LYS A 3 4.747 -8.506 -1.844 1.00 0.00 C ATOM 40 NZ LYS A 3 5.932 -8.472 -0.943 1.00 0.00 N ATOM 0 HA LYS A 3 2.367 -11.693 -4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.135 -9.104 -3.775 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.436 -10.048 -2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.565 -11.527 -2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.234 -10.218 -3.612 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.939 -9.369 -1.073 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.357 -10.379 -0.869 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.080 -8.538 -2.881 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.172 -7.588 -1.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.738 -8.047 -1.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.711 -7.904 -0.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.176 -9.441 -0.654 1.00 0.00 H new ATOM 54 N SER A 4 -0.417 -11.438 -2.975 1.00 0.00 N ATOM 55 CA SER A 4 -1.440 -12.214 -2.283 1.00 0.00 C ATOM 56 C SER A 4 -2.798 -11.527 -2.383 1.00 0.00 C ATOM 57 O SER A 4 -3.771 -12.117 -2.854 1.00 0.00 O ATOM 58 CB SER A 4 -1.058 -12.406 -0.814 1.00 0.00 C ATOM 59 OG SER A 4 -1.666 -13.568 -0.277 1.00 0.00 O ATOM 0 H SER A 4 -0.512 -10.428 -2.870 1.00 0.00 H new ATOM 0 HA SER A 4 -1.509 -13.191 -2.762 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.025 -12.484 -0.724 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.364 -11.532 -0.238 1.00 0.00 H new ATOM 0 HG SER A 4 -1.405 -13.669 0.662 1.00 0.00 H new ATOM 65 N GLY A 5 -2.854 -10.275 -1.941 1.00 0.00 N ATOM 66 CA GLY A 5 -4.092 -9.524 -1.992 1.00 0.00 C ATOM 67 C GLY A 5 -4.145 -8.588 -3.179 1.00 0.00 C ATOM 68 O GLY A 5 -3.817 -8.975 -4.301 1.00 0.00 O ATOM 0 H GLY A 5 -2.062 -9.767 -1.548 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.933 -10.216 -2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.204 -8.949 -1.073 1.00 0.00 H new ATOM 72 N SER A 6 -4.558 -7.352 -2.931 1.00 0.00 N ATOM 73 CA SER A 6 -4.653 -6.353 -3.982 1.00 0.00 C ATOM 74 C SER A 6 -4.420 -4.955 -3.420 1.00 0.00 C ATOM 75 O SER A 6 -4.024 -4.790 -2.265 1.00 0.00 O ATOM 76 CB SER A 6 -6.022 -6.422 -4.660 1.00 0.00 C ATOM 77 OG SER A 6 -6.668 -7.652 -4.384 1.00 0.00 O ATOM 0 H SER A 6 -4.833 -7.019 -2.007 1.00 0.00 H new ATOM 0 HA SER A 6 -3.881 -6.563 -4.722 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.644 -5.596 -4.315 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.904 -6.304 -5.737 1.00 0.00 H new ATOM 0 HG SER A 6 -7.542 -7.670 -4.828 1.00 0.00 H new ATOM 83 N CYS A 7 -4.677 -3.955 -4.250 1.00 0.00 N ATOM 84 CA CYS A 7 -4.508 -2.561 -3.857 1.00 0.00 C ATOM 85 C CYS A 7 -5.768 -2.038 -3.167 1.00 0.00 C ATOM 86 O CYS A 7 -6.884 -2.320 -3.603 1.00 0.00 O ATOM 87 CB CYS A 7 -4.185 -1.704 -5.089 1.00 0.00 C ATOM 88 SG CYS A 7 -4.192 0.095 -4.783 1.00 0.00 S ATOM 0 H CYS A 7 -5.006 -4.083 -5.207 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.679 -2.498 -3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.204 -1.991 -5.469 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.909 -1.929 -5.872 1.00 0.00 H new ATOM 93 N PRO A 8 -5.607 -1.266 -2.077 1.00 0.00 N ATOM 94 CA PRO A 8 -6.738 -0.708 -1.333 1.00 0.00 C ATOM 95 C PRO A 8 -7.349 0.504 -2.030 1.00 0.00 C ATOM 96 O PRO A 8 -6.816 0.994 -3.025 1.00 0.00 O ATOM 97 CB PRO A 8 -6.109 -0.300 -0.003 1.00 0.00 C ATOM 98 CG PRO A 8 -4.697 0.032 -0.343 1.00 0.00 C ATOM 99 CD PRO A 8 -4.312 -0.875 -1.484 1.00 0.00 C ATOM 0 HA PRO A 8 -7.558 -1.420 -1.235 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.624 0.556 0.433 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.162 -1.109 0.726 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.602 1.079 -0.630 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.043 -0.124 0.515 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.680 -0.361 -2.208 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.754 -1.743 -1.134 1.00 0.00 H new ATOM 316 N LEU A 23 9.182 4.779 -4.085 1.00 0.00 N ATOM 317 CA LEU A 23 9.958 3.823 -3.304 1.00 0.00 C ATOM 318 C LEU A 23 9.966 2.448 -3.964 1.00 0.00 C ATOM 319 O LEU A 23 11.016 1.820 -4.097 1.00 0.00 O ATOM 320 CB LEU A 23 9.404 3.724 -1.890 1.00 0.00 C ATOM 321 CG LEU A 23 10.381 4.121 -0.781 1.00 0.00 C ATOM 322 CD1 LEU A 23 9.629 4.664 0.423 1.00 0.00 C ATOM 323 CD2 LEU A 23 11.244 2.933 -0.383 1.00 0.00 C ATOM 0 HA LEU A 23 10.986 4.182 -3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.520 4.357 -1.818 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.077 2.699 -1.715 1.00 0.00 H new ATOM 0 HG LEU A 23 11.033 4.908 -1.160 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.340 4.941 1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.054 5.542 0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.953 3.899 0.805 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.933 3.232 0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.607 2.125 -0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.811 2.589 -1.248 1.00 0.00 H new ATOM 335 N CYS A 24 8.789 1.983 -4.372 1.00 0.00 N ATOM 336 CA CYS A 24 8.664 0.679 -5.014 1.00 0.00 C ATOM 337 C CYS A 24 8.254 0.821 -6.475 1.00 0.00 C ATOM 338 O CYS A 24 7.789 1.877 -6.901 1.00 0.00 O ATOM 339 CB CYS A 24 7.638 -0.182 -4.275 1.00 0.00 C ATOM 340 SG CYS A 24 5.984 0.577 -4.153 1.00 0.00 S ATOM 0 H CYS A 24 7.909 2.489 -4.270 1.00 0.00 H new ATOM 0 HA CYS A 24 9.640 0.194 -4.974 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.550 -1.142 -4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.007 -0.387 -3.270 1.00 0.00 H new ATOM 345 N ASN A 25 8.425 -0.256 -7.233 1.00 0.00 N ATOM 346 CA ASN A 25 8.068 -0.265 -8.646 1.00 0.00 C ATOM 347 C ASN A 25 6.885 -1.199 -8.903 1.00 0.00 C ATOM 348 O ASN A 25 6.232 -1.114 -9.943 1.00 0.00 O ATOM 349 CB ASN A 25 9.268 -0.693 -9.495 1.00 0.00 C ATOM 350 CG ASN A 25 9.880 0.467 -10.257 1.00 0.00 C ATOM 351 OD1 ASN A 25 10.661 1.243 -9.707 1.00 0.00 O ATOM 352 ND2 ASN A 25 9.527 0.589 -11.531 1.00 0.00 N ATOM 0 H ASN A 25 8.810 -1.137 -6.891 1.00 0.00 H new ATOM 0 HA ASN A 25 7.776 0.747 -8.928 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.025 -1.140 -8.850 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.955 -1.463 -10.200 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.907 1.349 -12.095 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.876 -0.078 -11.946 1.00 0.00 H new ATOM 359 N SER A 26 6.614 -2.089 -7.949 1.00 0.00 N ATOM 360 CA SER A 26 5.520 -3.028 -8.067 1.00 0.00 C ATOM 361 C SER A 26 5.368 -3.846 -6.787 1.00 0.00 C ATOM 362 O SER A 26 6.143 -3.695 -5.841 1.00 0.00 O ATOM 363 CB SER A 26 5.748 -3.955 -9.258 1.00 0.00 C ATOM 364 OG SER A 26 7.127 -4.052 -9.572 1.00 0.00 O ATOM 0 H SER A 26 7.147 -2.172 -7.083 1.00 0.00 H new ATOM 0 HA SER A 26 4.601 -2.465 -8.226 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.352 -4.945 -9.033 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.200 -3.582 -10.123 1.00 0.00 H new ATOM 0 HG SER A 26 7.247 -4.653 -10.337 1.00 0.00 H new ATOM 370 N ASP A 27 4.362 -4.715 -6.765 1.00 0.00 N ATOM 371 CA ASP A 27 4.104 -5.558 -5.605 1.00 0.00 C ATOM 372 C ASP A 27 5.354 -6.335 -5.208 1.00 0.00 C ATOM 373 O ASP A 27 5.723 -6.381 -4.035 1.00 0.00 O ATOM 374 CB ASP A 27 2.959 -6.523 -5.900 1.00 0.00 C ATOM 375 CG ASP A 27 2.113 -6.809 -4.676 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.604 -6.587 -3.549 1.00 0.00 O ATOM 377 OD2 ASP A 27 0.959 -7.256 -4.844 1.00 0.00 O ATOM 0 H ASP A 27 3.712 -4.853 -7.539 1.00 0.00 H new ATOM 0 HA ASP A 27 3.822 -4.914 -4.772 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.328 -6.105 -6.684 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.366 -7.459 -6.283 1.00 0.00 H new ATOM 382 N SER A 28 6.007 -6.939 -6.196 1.00 0.00 N ATOM 383 CA SER A 28 7.221 -7.705 -5.949 1.00 0.00 C ATOM 384 C SER A 28 8.323 -6.805 -5.396 1.00 0.00 C ATOM 385 O SER A 28 9.252 -7.276 -4.740 1.00 0.00 O ATOM 386 CB SER A 28 7.695 -8.381 -7.237 1.00 0.00 C ATOM 387 OG SER A 28 7.910 -7.428 -8.263 1.00 0.00 O ATOM 0 H SER A 28 5.715 -6.912 -7.173 1.00 0.00 H new ATOM 0 HA SER A 28 6.995 -8.473 -5.209 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.618 -8.929 -7.046 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.953 -9.110 -7.563 1.00 0.00 H new ATOM 0 HG SER A 28 8.214 -7.885 -9.075 1.00 0.00 H new ATOM 393 N GLY A 29 8.213 -5.507 -5.666 1.00 0.00 N ATOM 394 CA GLY A 29 9.203 -4.563 -5.188 1.00 0.00 C ATOM 395 C GLY A 29 9.006 -4.209 -3.732 1.00 0.00 C ATOM 396 O GLY A 29 9.968 -3.943 -3.011 1.00 0.00 O ATOM 0 H GLY A 29 7.454 -5.094 -6.208 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.199 -4.984 -5.325 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.156 -3.655 -5.789 1.00 0.00 H new ATOM 400 N CYS A 30 7.754 -4.206 -3.301 1.00 0.00 N ATOM 401 CA CYS A 30 7.420 -3.882 -1.918 1.00 0.00 C ATOM 402 C CYS A 30 7.898 -4.965 -0.969 1.00 0.00 C ATOM 403 O CYS A 30 7.883 -6.150 -1.303 1.00 0.00 O ATOM 404 CB CYS A 30 5.918 -3.677 -1.765 1.00 0.00 C ATOM 405 SG CYS A 30 5.359 -1.979 -2.113 1.00 0.00 S ATOM 0 H CYS A 30 6.949 -4.424 -3.888 1.00 0.00 H new ATOM 0 HA CYS A 30 7.932 -2.954 -1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.399 -4.363 -2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.628 -3.942 -0.748 1.00 0.00 H new ATOM 410 N PRO A 31 8.347 -4.568 0.232 1.00 0.00 N ATOM 411 CA PRO A 31 8.845 -5.508 1.220 1.00 0.00 C ATOM 412 C PRO A 31 7.732 -6.182 2.014 1.00 0.00 C ATOM 413 O PRO A 31 6.551 -5.912 1.803 1.00 0.00 O ATOM 414 CB PRO A 31 9.696 -4.633 2.134 1.00 0.00 C ATOM 415 CG PRO A 31 9.058 -3.286 2.072 1.00 0.00 C ATOM 416 CD PRO A 31 8.419 -3.172 0.709 1.00 0.00 C ATOM 0 HA PRO A 31 9.389 -6.331 0.756 1.00 0.00 H new ATOM 0 HB2 PRO A 31 9.707 -5.019 3.153 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.731 -4.597 1.795 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.313 -3.174 2.860 1.00 0.00 H new ATOM 0 HG3 PRO A 31 9.798 -2.500 2.220 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.430 -2.719 0.768 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.014 -2.551 0.039 1.00 0.00 H new ATOM 424 N ASN A 32 8.130 -7.058 2.934 1.00 0.00 N ATOM 425 CA ASN A 32 7.189 -7.784 3.784 1.00 0.00 C ATOM 426 C ASN A 32 6.030 -8.369 2.971 1.00 0.00 C ATOM 427 O ASN A 32 6.106 -9.501 2.497 1.00 0.00 O ATOM 428 CB ASN A 32 6.658 -6.866 4.888 1.00 0.00 C ATOM 429 CG ASN A 32 7.712 -6.545 5.928 1.00 0.00 C ATOM 430 OD1 ASN A 32 7.844 -7.244 6.933 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.470 -5.480 5.693 1.00 0.00 N ATOM 0 H ASN A 32 9.109 -7.284 3.111 1.00 0.00 H new ATOM 0 HA ASN A 32 7.724 -8.617 4.240 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.296 -5.939 4.443 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.805 -7.341 5.373 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.196 -5.214 6.359 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.327 -4.929 4.847 1.00 0.00 H new ATOM 438 N VAL A 33 4.962 -7.591 2.812 1.00 0.00 N ATOM 439 CA VAL A 33 3.797 -8.032 2.057 1.00 0.00 C ATOM 440 C VAL A 33 2.935 -6.838 1.664 1.00 0.00 C ATOM 441 O VAL A 33 1.719 -6.950 1.515 1.00 0.00 O ATOM 442 CB VAL A 33 2.949 -9.034 2.867 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.384 -8.377 4.118 1.00 0.00 C ATOM 444 CG2 VAL A 33 1.833 -9.612 2.009 1.00 0.00 C ATOM 0 H VAL A 33 4.881 -6.650 3.198 1.00 0.00 H new ATOM 0 HA VAL A 33 4.158 -8.532 1.158 1.00 0.00 H new ATOM 0 HB VAL A 33 3.597 -9.853 3.179 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.790 -9.103 4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.203 -8.023 4.745 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.754 -7.534 3.833 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.247 -10.316 2.600 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.187 -8.806 1.660 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.264 -10.129 1.151 1.00 0.00 H new ATOM 454 N GLN A 34 3.583 -5.689 1.506 1.00 0.00 N ATOM 455 CA GLN A 34 2.893 -4.462 1.139 1.00 0.00 C ATOM 456 C GLN A 34 2.698 -4.370 -0.368 1.00 0.00 C ATOM 457 O GLN A 34 3.536 -4.829 -1.142 1.00 0.00 O ATOM 458 CB GLN A 34 3.684 -3.259 1.641 1.00 0.00 C ATOM 459 CG GLN A 34 3.844 -3.238 3.148 1.00 0.00 C ATOM 460 CD GLN A 34 4.522 -1.979 3.647 1.00 0.00 C ATOM 461 OE1 GLN A 34 5.726 -1.969 3.908 1.00 0.00 O ATOM 462 NE2 GLN A 34 3.751 -0.907 3.783 1.00 0.00 N ATOM 0 H GLN A 34 4.590 -5.584 1.628 1.00 0.00 H new ATOM 0 HA GLN A 34 1.907 -4.469 1.604 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.670 -3.261 1.177 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.184 -2.344 1.322 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.863 -3.327 3.615 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.425 -4.106 3.460 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.758 -0.961 3.555 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.151 -0.030 4.115 1.00 0.00 H new ATOM 471 N LYS A 35 1.588 -3.767 -0.777 1.00 0.00 N ATOM 472 CA LYS A 35 1.280 -3.604 -2.179 1.00 0.00 C ATOM 473 C LYS A 35 1.864 -2.295 -2.687 1.00 0.00 C ATOM 474 O LYS A 35 1.946 -1.320 -1.951 1.00 0.00 O ATOM 475 CB LYS A 35 -0.234 -3.609 -2.373 1.00 0.00 C ATOM 476 CG LYS A 35 -0.782 -4.937 -2.858 1.00 0.00 C ATOM 477 CD LYS A 35 -0.917 -5.926 -1.713 1.00 0.00 C ATOM 478 CE LYS A 35 -0.555 -7.333 -2.151 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.419 -8.260 -0.995 1.00 0.00 N ATOM 0 H LYS A 35 0.885 -3.382 -0.146 1.00 0.00 H new ATOM 0 HA LYS A 35 1.717 -4.428 -2.743 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.713 -3.351 -1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.502 -2.832 -3.089 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.754 -4.783 -3.326 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.122 -5.349 -3.622 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.271 -5.622 -0.890 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.940 -5.912 -1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.321 -7.710 -2.829 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.381 -7.309 -2.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.138 -9.201 -1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.306 -7.898 -0.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.329 -8.330 -0.497 1.00 0.00 H new ATOM 493 N CYS A 36 2.268 -2.272 -3.943 1.00 0.00 N ATOM 494 CA CYS A 36 2.843 -1.066 -4.520 1.00 0.00 C ATOM 495 C CYS A 36 1.796 -0.319 -5.337 1.00 0.00 C ATOM 496 O CYS A 36 1.624 -0.568 -6.530 1.00 0.00 O ATOM 497 CB CYS A 36 4.050 -1.414 -5.396 1.00 0.00 C ATOM 498 SG CYS A 36 5.063 0.022 -5.877 1.00 0.00 S ATOM 0 H CYS A 36 2.211 -3.066 -4.581 1.00 0.00 H new ATOM 0 HA CYS A 36 3.178 -0.421 -3.708 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.679 -2.126 -4.862 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.698 -1.914 -6.298 1.00 0.00 H new ATOM 503 N CYS A 37 1.090 0.592 -4.675 1.00 0.00 N ATOM 504 CA CYS A 37 0.044 1.374 -5.321 1.00 0.00 C ATOM 505 C CYS A 37 0.319 2.867 -5.191 1.00 0.00 C ATOM 506 O CYS A 37 1.369 3.278 -4.696 1.00 0.00 O ATOM 507 CB CYS A 37 -1.312 1.039 -4.699 1.00 0.00 C ATOM 508 SG CYS A 37 -2.650 0.788 -5.910 1.00 0.00 S ATOM 0 H CYS A 37 1.225 0.807 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 37 0.031 1.120 -6.381 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.209 0.137 -4.096 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.597 1.844 -4.022 1.00 0.00 H new ATOM 593 N MET A 44 4.766 5.311 -7.094 1.00 0.00 N ATOM 594 CA MET A 44 4.407 3.983 -6.608 1.00 0.00 C ATOM 595 C MET A 44 5.026 3.718 -5.237 1.00 0.00 C ATOM 596 O MET A 44 6.235 3.513 -5.121 1.00 0.00 O ATOM 597 CB MET A 44 4.858 2.915 -7.608 1.00 0.00 C ATOM 598 CG MET A 44 3.730 2.018 -8.091 1.00 0.00 C ATOM 599 SD MET A 44 2.856 2.704 -9.511 1.00 0.00 S ATOM 600 CE MET A 44 2.496 1.215 -10.439 1.00 0.00 C ATOM 0 HA MET A 44 3.323 3.938 -6.506 1.00 0.00 H new ATOM 0 HB2 MET A 44 5.315 3.404 -8.468 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.629 2.298 -7.145 1.00 0.00 H new ATOM 0 HG2 MET A 44 4.136 1.042 -8.356 1.00 0.00 H new ATOM 0 HG3 MET A 44 3.023 1.859 -7.276 1.00 0.00 H new ATOM 0 HE1 MET A 44 1.955 1.475 -11.349 1.00 0.00 H new ATOM 0 HE2 MET A 44 3.429 0.715 -10.701 1.00 0.00 H new ATOM 0 HE3 MET A 44 1.885 0.547 -9.832 1.00 0.00 H new ATOM 610 N THR A 45 4.188 3.724 -4.204 1.00 0.00 N ATOM 611 CA THR A 45 4.651 3.484 -2.841 1.00 0.00 C ATOM 612 C THR A 45 4.024 2.216 -2.268 1.00 0.00 C ATOM 613 O THR A 45 3.108 1.643 -2.860 1.00 0.00 O ATOM 614 CB THR A 45 4.314 4.680 -1.950 1.00 0.00 C ATOM 615 OG1 THR A 45 2.917 4.908 -1.923 1.00 0.00 O ATOM 616 CG2 THR A 45 4.980 5.963 -2.395 1.00 0.00 C ATOM 0 H THR A 45 3.185 3.892 -4.285 1.00 0.00 H new ATOM 0 HA THR A 45 5.733 3.352 -2.869 1.00 0.00 H new ATOM 0 HB THR A 45 4.690 4.418 -0.961 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.722 5.676 -1.346 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.699 6.772 -1.720 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.062 5.836 -2.378 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.659 6.207 -3.408 1.00 0.00 H new ATOM 624 N CYS A 46 4.521 1.783 -1.112 1.00 0.00 N ATOM 625 CA CYS A 46 4.007 0.584 -0.464 1.00 0.00 C ATOM 626 C CYS A 46 2.878 0.922 0.498 1.00 0.00 C ATOM 627 O CYS A 46 2.911 1.938 1.191 1.00 0.00 O ATOM 628 CB CYS A 46 5.118 -0.148 0.284 1.00 0.00 C ATOM 629 SG CYS A 46 6.407 -0.844 -0.797 1.00 0.00 S ATOM 0 H CYS A 46 5.278 2.245 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 46 3.617 -0.068 -1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.583 0.542 0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.677 -0.954 0.871 1.00 0.00 H new ATOM 634 N THR A 47 1.881 0.052 0.528 1.00 0.00 N ATOM 635 CA THR A 47 0.725 0.228 1.397 1.00 0.00 C ATOM 636 C THR A 47 0.287 -1.107 1.991 1.00 0.00 C ATOM 637 O THR A 47 0.872 -2.151 1.697 1.00 0.00 O ATOM 638 CB THR A 47 -0.430 0.859 0.618 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.505 1.178 1.483 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.973 -0.033 -0.479 1.00 0.00 C ATOM 0 H THR A 47 1.848 -0.791 -0.045 1.00 0.00 H new ATOM 0 HA THR A 47 1.008 0.893 2.213 1.00 0.00 H new ATOM 0 HB THR A 47 -0.011 1.756 0.161 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.233 1.582 0.965 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.790 0.476 -0.991 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.180 -0.256 -1.193 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.341 -0.962 -0.044 1.00 0.00 H new ATOM 648 N THR A 48 -0.751 -1.067 2.821 1.00 0.00 N ATOM 649 CA THR A 48 -1.272 -2.275 3.449 1.00 0.00 C ATOM 650 C THR A 48 -1.978 -3.157 2.420 1.00 0.00 C ATOM 651 O THR A 48 -2.818 -2.679 1.657 1.00 0.00 O ATOM 652 CB THR A 48 -2.238 -1.913 4.575 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.637 -1.005 5.480 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.707 -3.112 5.370 1.00 0.00 C ATOM 0 H THR A 48 -1.247 -0.212 3.074 1.00 0.00 H new ATOM 0 HA THR A 48 -0.433 -2.831 3.867 1.00 0.00 H new ATOM 0 HB THR A 48 -3.101 -1.465 4.082 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.273 -0.784 6.193 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.390 -2.784 6.154 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.221 -3.809 4.708 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.848 -3.608 5.822 1.00 0.00 H new ATOM 662 N PRO A 49 -1.650 -4.462 2.382 1.00 0.00 N ATOM 663 CA PRO A 49 -2.263 -5.400 1.436 1.00 0.00 C ATOM 664 C PRO A 49 -3.727 -5.676 1.763 1.00 0.00 C ATOM 665 O PRO A 49 -4.079 -5.925 2.916 1.00 0.00 O ATOM 666 CB PRO A 49 -1.429 -6.671 1.602 1.00 0.00 C ATOM 667 CG PRO A 49 -0.877 -6.587 2.981 1.00 0.00 C ATOM 668 CD PRO A 49 -0.660 -5.124 3.253 1.00 0.00 C ATOM 0 HA PRO A 49 -2.267 -5.009 0.419 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.040 -7.564 1.475 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.632 -6.721 0.860 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.568 -7.020 3.705 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.058 -7.142 3.061 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.824 -4.882 4.303 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.357 -4.817 3.010 1.00 0.00 H new ATOM 676 N VAL A 50 -4.575 -5.633 0.741 1.00 0.00 N ATOM 677 CA VAL A 50 -6.001 -5.880 0.924 1.00 0.00 C ATOM 678 C VAL A 50 -6.349 -7.337 0.628 1.00 0.00 C ATOM 679 O VAL A 50 -6.027 -7.853 -0.443 1.00 0.00 O ATOM 680 CB VAL A 50 -6.853 -4.972 0.028 1.00 0.00 C ATOM 681 CG1 VAL A 50 -8.294 -4.940 0.515 1.00 0.00 C ATOM 682 CG2 VAL A 50 -6.269 -3.567 -0.037 1.00 0.00 C ATOM 0 H VAL A 50 -4.301 -5.430 -0.220 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.225 -5.657 1.967 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.843 -5.384 -0.981 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -8.883 -4.291 -0.133 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.708 -5.948 0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -8.325 -4.558 1.536 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.892 -2.943 -0.678 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -6.238 -3.139 0.965 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -5.259 -3.611 -0.444 1.00 0.00 H new