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+ -99:sc= -0.0811 (180deg=-1.04) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.111 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 26 SER OG : rot 180:sc= 0 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= -0.0139 X(o=-0.014,f=-0.0028) USER MOD Single : A 35 LYS NZ :NH3+ -117:sc= -2.59 (180deg=-7.67!) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 47 THR OG1 : rot 170:sc= -0.0732 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 1.099 -10.456 -5.255 1.00 0.00 N ATOM 33 CA LYS A 3 1.500 -11.223 -4.081 1.00 0.00 C ATOM 34 C LYS A 3 0.318 -12.000 -3.513 1.00 0.00 C ATOM 35 O LYS A 3 0.306 -13.231 -3.529 1.00 0.00 O ATOM 36 CB LYS A 3 2.076 -10.289 -3.014 1.00 0.00 C ATOM 37 CG LYS A 3 3.400 -10.763 -2.441 1.00 0.00 C ATOM 38 CD LYS A 3 3.881 -9.847 -1.327 1.00 0.00 C ATOM 39 CE LYS A 3 4.902 -8.842 -1.832 1.00 0.00 C ATOM 40 NZ LYS A 3 6.196 -8.948 -1.101 1.00 0.00 N ATOM 0 HA LYS A 3 2.267 -11.936 -4.383 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.211 -9.297 -3.446 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.354 -10.188 -2.203 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.290 -11.778 -2.058 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.148 -10.800 -3.233 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.030 -9.318 -0.897 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.321 -10.444 -0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.073 -9.002 -2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.504 -7.833 -1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.241 -8.213 -0.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.268 -9.886 -0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.983 -8.819 -1.768 1.00 0.00 H new ATOM 54 N SER A 4 -0.676 -11.273 -3.012 1.00 0.00 N ATOM 55 CA SER A 4 -1.865 -11.894 -2.439 1.00 0.00 C ATOM 56 C SER A 4 -3.122 -11.126 -2.837 1.00 0.00 C ATOM 57 O SER A 4 -3.991 -11.655 -3.530 1.00 0.00 O ATOM 58 CB SER A 4 -1.749 -11.953 -0.915 1.00 0.00 C ATOM 59 OG SER A 4 -2.256 -13.178 -0.412 1.00 0.00 O ATOM 0 H SER A 4 -0.682 -10.253 -2.991 1.00 0.00 H new ATOM 0 HA SER A 4 -1.942 -12.909 -2.830 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.705 -11.840 -0.622 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.296 -11.120 -0.473 1.00 0.00 H new ATOM 0 HG SER A 4 -2.169 -13.192 0.564 1.00 0.00 H new ATOM 65 N GLY A 5 -3.211 -9.875 -2.395 1.00 0.00 N ATOM 66 CA GLY A 5 -4.363 -9.056 -2.717 1.00 0.00 C ATOM 67 C GLY A 5 -4.015 -7.916 -3.651 1.00 0.00 C ATOM 68 O GLY A 5 -3.304 -8.106 -4.638 1.00 0.00 O ATOM 0 H GLY A 5 -2.505 -9.415 -1.820 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.131 -9.678 -3.177 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.788 -8.653 -1.798 1.00 0.00 H new ATOM 72 N SER A 6 -4.519 -6.730 -3.338 1.00 0.00 N ATOM 73 CA SER A 6 -4.262 -5.552 -4.154 1.00 0.00 C ATOM 74 C SER A 6 -4.279 -4.287 -3.298 1.00 0.00 C ATOM 75 O SER A 6 -4.172 -4.352 -2.073 1.00 0.00 O ATOM 76 CB SER A 6 -5.302 -5.446 -5.273 1.00 0.00 C ATOM 77 OG SER A 6 -5.980 -6.677 -5.459 1.00 0.00 O ATOM 0 H SER A 6 -5.109 -6.558 -2.524 1.00 0.00 H new ATOM 0 HA SER A 6 -3.272 -5.653 -4.599 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.022 -4.664 -5.032 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.813 -5.153 -6.202 1.00 0.00 H new ATOM 0 HG SER A 6 -6.639 -6.582 -6.178 1.00 0.00 H new ATOM 83 N CYS A 7 -4.414 -3.140 -3.952 1.00 0.00 N ATOM 84 CA CYS A 7 -4.447 -1.857 -3.258 1.00 0.00 C ATOM 85 C CYS A 7 -5.698 -1.749 -2.385 1.00 0.00 C ATOM 86 O CYS A 7 -6.789 -2.139 -2.803 1.00 0.00 O ATOM 87 CB CYS A 7 -4.412 -0.709 -4.272 1.00 0.00 C ATOM 88 SG CYS A 7 -4.604 0.951 -3.541 1.00 0.00 S ATOM 0 H CYS A 7 -4.503 -3.071 -4.966 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.570 -1.790 -2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.466 -0.747 -4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.204 -0.864 -5.004 1.00 0.00 H new ATOM 93 N PRO A 8 -5.559 -1.217 -1.157 1.00 0.00 N ATOM 94 CA PRO A 8 -6.687 -1.063 -0.230 1.00 0.00 C ATOM 95 C PRO A 8 -7.820 -0.236 -0.831 1.00 0.00 C ATOM 96 O PRO A 8 -8.855 -0.776 -1.219 1.00 0.00 O ATOM 97 CB PRO A 8 -6.075 -0.344 0.981 1.00 0.00 C ATOM 98 CG PRO A 8 -4.776 0.210 0.500 1.00 0.00 C ATOM 99 CD PRO A 8 -4.301 -0.726 -0.573 1.00 0.00 C ATOM 0 HA PRO A 8 -7.137 -2.023 0.021 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.731 0.449 1.340 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.924 -1.033 1.812 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.903 1.220 0.109 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.053 0.271 1.313 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.684 -0.215 -1.312 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.700 -1.539 -0.164 1.00 0.00 H new ATOM 316 N LEU A 23 8.451 4.614 -4.286 1.00 0.00 N ATOM 317 CA LEU A 23 9.097 3.775 -3.284 1.00 0.00 C ATOM 318 C LEU A 23 9.554 2.447 -3.882 1.00 0.00 C ATOM 319 O LEU A 23 10.704 2.043 -3.704 1.00 0.00 O ATOM 320 CB LEU A 23 8.154 3.526 -2.115 1.00 0.00 C ATOM 321 CG LEU A 23 8.659 4.022 -0.759 1.00 0.00 C ATOM 322 CD1 LEU A 23 7.498 4.489 0.105 1.00 0.00 C ATOM 323 CD2 LEU A 23 9.445 2.928 -0.051 1.00 0.00 C ATOM 0 HA LEU A 23 9.979 4.304 -2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.200 4.008 -2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.962 2.455 -2.045 1.00 0.00 H new ATOM 0 HG LEU A 23 9.323 4.869 -0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.877 4.838 1.066 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.976 5.303 -0.397 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.808 3.661 0.266 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.797 3.298 0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.802 2.062 0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.300 2.640 -0.663 1.00 0.00 H new ATOM 335 N CYS A 24 8.653 1.771 -4.588 1.00 0.00 N ATOM 336 CA CYS A 24 8.982 0.489 -5.202 1.00 0.00 C ATOM 337 C CYS A 24 8.580 0.460 -6.677 1.00 0.00 C ATOM 338 O CYS A 24 8.076 1.446 -7.214 1.00 0.00 O ATOM 339 CB CYS A 24 8.317 -0.657 -4.425 1.00 0.00 C ATOM 340 SG CYS A 24 6.813 -1.358 -5.187 1.00 0.00 S ATOM 0 H CYS A 24 7.696 2.086 -4.749 1.00 0.00 H new ATOM 0 HA CYS A 24 10.063 0.356 -5.157 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.046 -1.458 -4.299 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.064 -0.297 -3.428 1.00 0.00 H new ATOM 345 N ASN A 25 8.812 -0.679 -7.324 1.00 0.00 N ATOM 346 CA ASN A 25 8.478 -0.840 -8.736 1.00 0.00 C ATOM 347 C ASN A 25 7.159 -1.588 -8.906 1.00 0.00 C ATOM 348 O ASN A 25 6.387 -1.301 -9.821 1.00 0.00 O ATOM 349 CB ASN A 25 9.599 -1.585 -9.463 1.00 0.00 C ATOM 350 CG ASN A 25 9.844 -1.043 -10.857 1.00 0.00 C ATOM 351 OD1 ASN A 25 10.211 0.119 -11.028 1.00 0.00 O ATOM 352 ND2 ASN A 25 9.643 -1.885 -11.863 1.00 0.00 N ATOM 0 H ASN A 25 9.230 -1.504 -6.893 1.00 0.00 H new ATOM 0 HA ASN A 25 8.367 0.153 -9.172 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.518 -1.511 -8.881 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.346 -2.643 -9.527 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.793 -1.577 -12.824 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.339 -2.840 -11.675 1.00 0.00 H new ATOM 359 N SER A 26 6.905 -2.545 -8.019 1.00 0.00 N ATOM 360 CA SER A 26 5.683 -3.326 -8.070 1.00 0.00 C ATOM 361 C SER A 26 5.506 -4.159 -6.809 1.00 0.00 C ATOM 362 O SER A 26 6.281 -4.053 -5.859 1.00 0.00 O ATOM 363 CB SER A 26 5.671 -4.235 -9.299 1.00 0.00 C ATOM 364 OG SER A 26 4.391 -4.257 -9.905 1.00 0.00 O ATOM 0 H SER A 26 7.534 -2.796 -7.256 1.00 0.00 H new ATOM 0 HA SER A 26 4.851 -2.626 -8.139 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.412 -3.888 -10.019 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.957 -5.246 -9.010 1.00 0.00 H new ATOM 0 HG SER A 26 4.411 -4.844 -10.689 1.00 0.00 H new ATOM 370 N ASP A 27 4.473 -4.985 -6.814 1.00 0.00 N ATOM 371 CA ASP A 27 4.164 -5.849 -5.678 1.00 0.00 C ATOM 372 C ASP A 27 5.419 -6.520 -5.122 1.00 0.00 C ATOM 373 O ASP A 27 5.715 -6.412 -3.933 1.00 0.00 O ATOM 374 CB ASP A 27 3.145 -6.905 -6.088 1.00 0.00 C ATOM 375 CG ASP A 27 2.268 -7.340 -4.932 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.686 -7.157 -3.769 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.162 -7.863 -5.187 1.00 0.00 O ATOM 0 H ASP A 27 3.827 -5.078 -7.598 1.00 0.00 H new ATOM 0 HA ASP A 27 3.744 -5.225 -4.889 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.518 -6.510 -6.888 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.667 -7.773 -6.491 1.00 0.00 H new ATOM 382 N SER A 28 6.153 -7.209 -5.989 1.00 0.00 N ATOM 383 CA SER A 28 7.376 -7.893 -5.579 1.00 0.00 C ATOM 384 C SER A 28 8.457 -6.893 -5.170 1.00 0.00 C ATOM 385 O SER A 28 9.446 -7.262 -4.536 1.00 0.00 O ATOM 386 CB SER A 28 7.891 -8.781 -6.713 1.00 0.00 C ATOM 387 OG SER A 28 7.366 -10.093 -6.612 1.00 0.00 O ATOM 0 H SER A 28 5.924 -7.309 -6.978 1.00 0.00 H new ATOM 0 HA SER A 28 7.140 -8.514 -4.715 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.613 -8.348 -7.674 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.980 -8.818 -6.684 1.00 0.00 H new ATOM 0 HG SER A 28 7.709 -10.640 -7.349 1.00 0.00 H new ATOM 393 N GLY A 29 8.267 -5.629 -5.539 1.00 0.00 N ATOM 394 CA GLY A 29 9.235 -4.602 -5.207 1.00 0.00 C ATOM 395 C GLY A 29 9.161 -4.172 -3.759 1.00 0.00 C ATOM 396 O GLY A 29 10.188 -3.972 -3.108 1.00 0.00 O ATOM 0 H GLY A 29 7.457 -5.299 -6.063 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.238 -4.972 -5.420 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.072 -3.735 -5.847 1.00 0.00 H new ATOM 400 N CYS A 30 7.947 -4.026 -3.256 1.00 0.00 N ATOM 401 CA CYS A 30 7.737 -3.611 -1.873 1.00 0.00 C ATOM 402 C CYS A 30 8.197 -4.684 -0.903 1.00 0.00 C ATOM 403 O CYS A 30 8.054 -5.878 -1.168 1.00 0.00 O ATOM 404 CB CYS A 30 6.270 -3.269 -1.633 1.00 0.00 C ATOM 405 SG CYS A 30 5.860 -1.514 -1.902 1.00 0.00 S ATOM 0 H CYS A 30 7.089 -4.188 -3.783 1.00 0.00 H new ATOM 0 HA CYS A 30 8.336 -2.718 -1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.653 -3.880 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.008 -3.539 -0.610 1.00 0.00 H new ATOM 410 N PRO A 31 8.781 -4.272 0.234 1.00 0.00 N ATOM 411 CA PRO A 31 9.287 -5.203 1.234 1.00 0.00 C ATOM 412 C PRO A 31 8.178 -5.924 1.997 1.00 0.00 C ATOM 413 O PRO A 31 6.991 -5.707 1.751 1.00 0.00 O ATOM 414 CB PRO A 31 10.105 -4.322 2.193 1.00 0.00 C ATOM 415 CG PRO A 31 10.212 -2.989 1.529 1.00 0.00 C ATOM 416 CD PRO A 31 9.021 -2.876 0.625 1.00 0.00 C ATOM 0 HA PRO A 31 9.868 -5.997 0.765 1.00 0.00 H new ATOM 0 HB2 PRO A 31 9.613 -4.238 3.162 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.091 -4.750 2.372 1.00 0.00 H new ATOM 0 HG2 PRO A 31 10.219 -2.186 2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.140 -2.909 0.962 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.162 -2.446 1.139 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.226 -2.243 -0.238 1.00 0.00 H new ATOM 424 N ASN A 32 8.588 -6.777 2.933 1.00 0.00 N ATOM 425 CA ASN A 32 7.662 -7.545 3.762 1.00 0.00 C ATOM 426 C ASN A 32 6.558 -8.193 2.924 1.00 0.00 C ATOM 427 O ASN A 32 6.722 -9.308 2.428 1.00 0.00 O ATOM 428 CB ASN A 32 7.058 -6.650 4.848 1.00 0.00 C ATOM 429 CG ASN A 32 8.070 -6.265 5.909 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.554 -7.113 6.658 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.395 -4.979 5.978 1.00 0.00 N ATOM 0 H ASN A 32 9.571 -6.955 3.138 1.00 0.00 H new ATOM 0 HA ASN A 32 8.226 -8.348 4.237 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.656 -5.747 4.389 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.222 -7.168 5.318 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.071 -4.660 6.672 1.00 0.00 H new ATOM 0 HD22 ASN A 32 7.969 -4.310 5.337 1.00 0.00 H new ATOM 438 N VAL A 33 5.439 -7.494 2.770 1.00 0.00 N ATOM 439 CA VAL A 33 4.318 -8.004 1.993 1.00 0.00 C ATOM 440 C VAL A 33 3.382 -6.866 1.602 1.00 0.00 C ATOM 441 O VAL A 33 2.181 -7.066 1.418 1.00 0.00 O ATOM 442 CB VAL A 33 3.532 -9.073 2.781 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.911 -8.471 4.034 1.00 0.00 C ATOM 444 CG2 VAL A 33 2.467 -9.719 1.905 1.00 0.00 C ATOM 0 H VAL A 33 5.285 -6.570 3.175 1.00 0.00 H new ATOM 0 HA VAL A 33 4.722 -8.466 1.092 1.00 0.00 H new ATOM 0 HB VAL A 33 4.232 -9.850 3.089 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.362 -9.242 4.574 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.698 -8.070 4.673 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.229 -7.669 3.753 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.927 -10.469 2.483 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.770 -8.956 1.558 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.941 -10.195 1.047 1.00 0.00 H new ATOM 454 N GLN A 34 3.944 -5.668 1.487 1.00 0.00 N ATOM 455 CA GLN A 34 3.169 -4.491 1.128 1.00 0.00 C ATOM 456 C GLN A 34 3.054 -4.348 -0.384 1.00 0.00 C ATOM 457 O GLN A 34 3.986 -4.668 -1.120 1.00 0.00 O ATOM 458 CB GLN A 34 3.814 -3.246 1.728 1.00 0.00 C ATOM 459 CG GLN A 34 3.922 -3.306 3.239 1.00 0.00 C ATOM 460 CD GLN A 34 4.491 -2.035 3.836 1.00 0.00 C ATOM 461 OE1 GLN A 34 5.572 -2.042 4.425 1.00 0.00 O ATOM 462 NE2 GLN A 34 3.763 -0.936 3.688 1.00 0.00 N ATOM 0 H GLN A 34 4.937 -5.488 1.638 1.00 0.00 H new ATOM 0 HA GLN A 34 2.163 -4.606 1.531 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.809 -3.118 1.303 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.231 -2.369 1.445 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.935 -3.491 3.663 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.553 -4.149 3.521 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.873 -0.977 3.192 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.094 -0.050 4.070 1.00 0.00 H new ATOM 471 N LYS A 35 1.905 -3.866 -0.841 1.00 0.00 N ATOM 472 CA LYS A 35 1.662 -3.679 -2.254 1.00 0.00 C ATOM 473 C LYS A 35 2.019 -2.260 -2.670 1.00 0.00 C ATOM 474 O LYS A 35 2.017 -1.349 -1.851 1.00 0.00 O ATOM 475 CB LYS A 35 0.192 -3.954 -2.553 1.00 0.00 C ATOM 476 CG LYS A 35 -0.069 -5.357 -3.066 1.00 0.00 C ATOM 477 CD LYS A 35 0.226 -6.392 -1.996 1.00 0.00 C ATOM 478 CE LYS A 35 -0.746 -7.555 -2.070 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.597 -8.485 -0.916 1.00 0.00 N ATOM 0 H LYS A 35 1.124 -3.597 -0.242 1.00 0.00 H new ATOM 0 HA LYS A 35 2.286 -4.372 -2.819 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.391 -3.793 -1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.161 -3.234 -3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.108 -5.444 -3.384 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.550 -5.548 -3.942 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.245 -6.759 -2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.166 -5.928 -1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.766 -7.173 -2.097 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.586 -8.102 -2.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.299 -9.420 -1.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.120 -8.113 -0.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.507 -8.572 -0.420 1.00 0.00 H new ATOM 493 N CYS A 36 2.318 -2.070 -3.943 1.00 0.00 N ATOM 494 CA CYS A 36 2.664 -0.745 -4.439 1.00 0.00 C ATOM 495 C CYS A 36 1.462 -0.103 -5.123 1.00 0.00 C ATOM 496 O CYS A 36 1.188 -0.363 -6.294 1.00 0.00 O ATOM 497 CB CYS A 36 3.846 -0.823 -5.410 1.00 0.00 C ATOM 498 SG CYS A 36 5.357 0.005 -4.814 1.00 0.00 S ATOM 0 H CYS A 36 2.329 -2.807 -4.648 1.00 0.00 H new ATOM 0 HA CYS A 36 2.955 -0.127 -3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.072 -1.871 -5.606 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.551 -0.377 -6.360 1.00 0.00 H new ATOM 503 N CYS A 37 0.742 0.726 -4.376 1.00 0.00 N ATOM 504 CA CYS A 37 -0.438 1.398 -4.902 1.00 0.00 C ATOM 505 C CYS A 37 -0.168 2.877 -5.144 1.00 0.00 C ATOM 506 O CYS A 37 0.775 3.449 -4.596 1.00 0.00 O ATOM 507 CB CYS A 37 -1.611 1.224 -3.938 1.00 0.00 C ATOM 508 SG CYS A 37 -3.154 2.052 -4.443 1.00 0.00 S ATOM 0 H CYS A 37 0.956 0.948 -3.404 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.691 0.943 -5.860 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.810 0.159 -3.820 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.317 1.603 -2.959 1.00 0.00 H new ATOM 593 N MET A 44 4.295 4.900 -6.939 1.00 0.00 N ATOM 594 CA MET A 44 3.922 3.628 -6.332 1.00 0.00 C ATOM 595 C MET A 44 4.607 3.439 -4.980 1.00 0.00 C ATOM 596 O MET A 44 5.808 3.173 -4.913 1.00 0.00 O ATOM 597 CB MET A 44 4.280 2.473 -7.269 1.00 0.00 C ATOM 598 CG MET A 44 3.070 1.711 -7.785 1.00 0.00 C ATOM 599 SD MET A 44 3.513 0.415 -8.959 1.00 0.00 S ATOM 600 CE MET A 44 2.055 0.388 -10.000 1.00 0.00 C ATOM 0 HA MET A 44 2.845 3.635 -6.167 1.00 0.00 H new ATOM 0 HB2 MET A 44 4.841 2.865 -8.117 1.00 0.00 H new ATOM 0 HB3 MET A 44 4.938 1.781 -6.744 1.00 0.00 H new ATOM 0 HG2 MET A 44 2.539 1.267 -6.943 1.00 0.00 H new ATOM 0 HG3 MET A 44 2.383 2.409 -8.263 1.00 0.00 H new ATOM 0 HE1 MET A 44 2.177 -0.366 -10.777 1.00 0.00 H new ATOM 0 HE2 MET A 44 1.181 0.148 -9.395 1.00 0.00 H new ATOM 0 HE3 MET A 44 1.919 1.366 -10.462 1.00 0.00 H new ATOM 610 N THR A 45 3.833 3.572 -3.907 1.00 0.00 N ATOM 611 CA THR A 45 4.362 3.411 -2.556 1.00 0.00 C ATOM 612 C THR A 45 3.779 2.167 -1.894 1.00 0.00 C ATOM 613 O THR A 45 2.736 1.663 -2.314 1.00 0.00 O ATOM 614 CB THR A 45 4.052 4.648 -1.712 1.00 0.00 C ATOM 615 OG1 THR A 45 4.420 4.438 -0.360 1.00 0.00 O ATOM 616 CG2 THR A 45 2.590 5.038 -1.733 1.00 0.00 C ATOM 0 H THR A 45 2.838 3.791 -3.946 1.00 0.00 H new ATOM 0 HA THR A 45 5.443 3.293 -2.625 1.00 0.00 H new ATOM 0 HB THR A 45 4.633 5.454 -2.160 1.00 0.00 H new ATOM 0 HG1 THR A 45 4.215 5.241 0.163 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.441 5.923 -1.114 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.286 5.256 -2.757 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.989 4.217 -1.343 1.00 0.00 H new ATOM 624 N CYS A 46 4.456 1.671 -0.862 1.00 0.00 N ATOM 625 CA CYS A 46 3.996 0.482 -0.156 1.00 0.00 C ATOM 626 C CYS A 46 2.804 0.794 0.736 1.00 0.00 C ATOM 627 O CYS A 46 2.791 1.784 1.467 1.00 0.00 O ATOM 628 CB CYS A 46 5.118 -0.122 0.685 1.00 0.00 C ATOM 629 SG CYS A 46 6.606 -0.572 -0.265 1.00 0.00 S ATOM 0 H CYS A 46 5.320 2.072 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 46 3.687 -0.241 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.398 0.590 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.740 -1.011 1.189 1.00 0.00 H new ATOM 634 N THR A 47 1.806 -0.071 0.662 1.00 0.00 N ATOM 635 CA THR A 47 0.590 0.073 1.450 1.00 0.00 C ATOM 636 C THR A 47 0.112 -1.285 1.956 1.00 0.00 C ATOM 637 O THR A 47 0.549 -2.329 1.469 1.00 0.00 O ATOM 638 CB THR A 47 -0.506 0.737 0.613 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.642 1.021 1.409 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.962 -0.109 -0.557 1.00 0.00 C ATOM 0 H THR A 47 1.814 -0.891 0.056 1.00 0.00 H new ATOM 0 HA THR A 47 0.811 0.704 2.311 1.00 0.00 H new ATOM 0 HB THR A 47 -0.058 1.652 0.225 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.263 1.585 0.903 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.739 0.421 -1.108 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.117 -0.302 -1.218 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.359 -1.055 -0.189 1.00 0.00 H new ATOM 648 N THR A 48 -0.789 -1.263 2.933 1.00 0.00 N ATOM 649 CA THR A 48 -1.328 -2.492 3.501 1.00 0.00 C ATOM 650 C THR A 48 -2.122 -3.272 2.453 1.00 0.00 C ATOM 651 O THR A 48 -3.011 -2.722 1.804 1.00 0.00 O ATOM 652 CB THR A 48 -2.220 -2.176 4.699 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.512 -1.424 5.668 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.767 -3.410 5.382 1.00 0.00 C ATOM 0 H THR A 48 -1.161 -0.408 3.347 1.00 0.00 H new ATOM 0 HA THR A 48 -0.492 -3.108 3.832 1.00 0.00 H new ATOM 0 HB THR A 48 -3.056 -1.607 4.293 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.101 -1.230 6.427 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.392 -3.113 6.224 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.363 -3.984 4.673 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.941 -4.023 5.742 1.00 0.00 H new ATOM 662 N PRO A 49 -1.811 -4.569 2.270 1.00 0.00 N ATOM 663 CA PRO A 49 -2.504 -5.414 1.291 1.00 0.00 C ATOM 664 C PRO A 49 -3.936 -5.733 1.705 1.00 0.00 C ATOM 665 O PRO A 49 -4.189 -6.149 2.835 1.00 0.00 O ATOM 666 CB PRO A 49 -1.662 -6.691 1.266 1.00 0.00 C ATOM 667 CG PRO A 49 -1.013 -6.742 2.604 1.00 0.00 C ATOM 668 CD PRO A 49 -0.763 -5.312 2.997 1.00 0.00 C ATOM 0 HA PRO A 49 -2.592 -4.922 0.322 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.282 -7.571 1.093 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.921 -6.661 0.467 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.655 -7.240 3.331 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.080 -7.305 2.564 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.845 -5.171 4.075 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.236 -4.985 2.708 1.00 0.00 H new ATOM 676 N VAL A 50 -4.870 -5.537 0.779 1.00 0.00 N ATOM 677 CA VAL A 50 -6.277 -5.808 1.046 1.00 0.00 C ATOM 678 C VAL A 50 -6.748 -7.050 0.288 1.00 0.00 C ATOM 679 O VAL A 50 -6.375 -7.257 -0.867 1.00 0.00 O ATOM 680 CB VAL A 50 -7.162 -4.607 0.654 1.00 0.00 C ATOM 681 CG1 VAL A 50 -7.065 -4.327 -0.838 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.607 -4.850 1.064 1.00 0.00 C ATOM 0 H VAL A 50 -4.677 -5.192 -0.161 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.373 -5.983 2.118 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.798 -3.728 1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.698 -3.476 -1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.031 -4.101 -1.099 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.397 -5.203 -1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.215 -3.992 0.779 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -8.982 -5.743 0.564 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.660 -4.990 2.144 1.00 0.00 H new