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+ -164:sc= 0.00179 (180deg=0) 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 62:sc= 0.482 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= -0.16 X(o=-0.16,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 135:sc= -1.94 (180deg=-5.3!) 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= -0.182 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 0.530 -10.616 -5.717 1.00 0.00 N ATOM 33 CA LYS A 3 1.264 -11.395 -4.728 1.00 0.00 C ATOM 34 C LYS A 3 0.312 -12.238 -3.885 1.00 0.00 C ATOM 35 O LYS A 3 0.295 -13.465 -3.989 1.00 0.00 O ATOM 36 CB LYS A 3 2.083 -10.471 -3.824 1.00 0.00 C ATOM 37 CG LYS A 3 3.465 -11.011 -3.494 1.00 0.00 C ATOM 38 CD LYS A 3 4.135 -10.194 -2.401 1.00 0.00 C ATOM 39 CE LYS A 3 5.030 -9.112 -2.984 1.00 0.00 C ATOM 40 NZ LYS A 3 6.341 -9.036 -2.280 1.00 0.00 N ATOM 0 HA LYS A 3 1.941 -12.064 -5.259 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.188 -9.501 -4.310 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.536 -10.306 -2.896 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.384 -12.050 -3.175 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.085 -11.000 -4.390 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.374 -9.737 -1.769 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.726 -10.852 -1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.197 -9.311 -4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.525 -8.148 -2.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.807 -8.135 -2.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.187 -9.093 -1.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.945 -9.826 -2.584 1.00 0.00 H new ATOM 54 N SER A 4 -0.479 -11.571 -3.052 1.00 0.00 N ATOM 55 CA SER A 4 -1.436 -12.256 -2.190 1.00 0.00 C ATOM 56 C SER A 4 -2.800 -11.578 -2.244 1.00 0.00 C ATOM 57 O SER A 4 -3.809 -12.214 -2.552 1.00 0.00 O ATOM 58 CB SER A 4 -0.925 -12.286 -0.748 1.00 0.00 C ATOM 59 OG SER A 4 -1.306 -13.484 -0.096 1.00 0.00 O ATOM 0 H SER A 4 -0.477 -10.556 -2.955 1.00 0.00 H new ATOM 0 HA SER A 4 -1.545 -13.279 -2.551 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.161 -12.195 -0.742 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.320 -11.430 -0.201 1.00 0.00 H new ATOM 0 HG SER A 4 -0.966 -13.479 0.823 1.00 0.00 H new ATOM 65 N GLY A 5 -2.824 -10.284 -1.944 1.00 0.00 N ATOM 66 CA GLY A 5 -4.067 -9.539 -1.966 1.00 0.00 C ATOM 67 C GLY A 5 -4.155 -8.601 -3.150 1.00 0.00 C ATOM 68 O GLY A 5 -3.848 -8.981 -4.279 1.00 0.00 O ATOM 0 H GLY A 5 -2.002 -9.738 -1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.905 -10.236 -1.995 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.160 -8.966 -1.044 1.00 0.00 H new ATOM 72 N SER A 6 -4.575 -7.369 -2.890 1.00 0.00 N ATOM 73 CA SER A 6 -4.703 -6.369 -3.935 1.00 0.00 C ATOM 74 C SER A 6 -4.470 -4.972 -3.371 1.00 0.00 C ATOM 75 O SER A 6 -4.047 -4.814 -2.225 1.00 0.00 O ATOM 76 CB SER A 6 -6.087 -6.450 -4.586 1.00 0.00 C ATOM 77 OG SER A 6 -6.958 -7.280 -3.835 1.00 0.00 O ATOM 0 H SER A 6 -4.833 -7.040 -1.959 1.00 0.00 H new ATOM 0 HA SER A 6 -3.946 -6.569 -4.694 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.513 -5.450 -4.667 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.993 -6.840 -5.600 1.00 0.00 H new ATOM 0 HG SER A 6 -7.835 -7.313 -4.271 1.00 0.00 H new ATOM 83 N CYS A 7 -4.750 -3.967 -4.185 1.00 0.00 N ATOM 84 CA CYS A 7 -4.576 -2.577 -3.780 1.00 0.00 C ATOM 85 C CYS A 7 -5.795 -2.082 -3.002 1.00 0.00 C ATOM 86 O CYS A 7 -6.934 -2.325 -3.401 1.00 0.00 O ATOM 87 CB CYS A 7 -4.347 -1.694 -5.009 1.00 0.00 C ATOM 88 SG CYS A 7 -4.144 0.078 -4.630 1.00 0.00 S ATOM 0 H CYS A 7 -5.101 -4.087 -5.135 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.703 -2.517 -3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.459 -2.046 -5.534 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.189 -1.814 -5.691 1.00 0.00 H new ATOM 93 N PRO A 8 -5.574 -1.378 -1.876 1.00 0.00 N ATOM 94 CA PRO A 8 -6.665 -0.854 -1.049 1.00 0.00 C ATOM 95 C PRO A 8 -7.355 0.344 -1.689 1.00 0.00 C ATOM 96 O PRO A 8 -7.064 0.704 -2.830 1.00 0.00 O ATOM 97 CB PRO A 8 -5.958 -0.438 0.242 1.00 0.00 C ATOM 98 CG PRO A 8 -4.568 -0.111 -0.181 1.00 0.00 C ATOM 99 CD PRO A 8 -4.249 -1.040 -1.321 1.00 0.00 C ATOM 0 HA PRO A 8 -7.456 -1.590 -0.902 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.445 0.422 0.702 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.970 -1.242 0.978 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.491 0.930 -0.494 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.867 -0.250 0.642 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.614 -0.558 -2.065 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.720 -1.929 -0.978 1.00 0.00 H new ATOM 316 N LEU A 23 9.018 5.084 -4.487 1.00 0.00 N ATOM 317 CA LEU A 23 9.686 4.191 -3.550 1.00 0.00 C ATOM 318 C LEU A 23 9.817 2.784 -4.124 1.00 0.00 C ATOM 319 O LEU A 23 10.919 2.246 -4.230 1.00 0.00 O ATOM 320 CB LEU A 23 8.930 4.151 -2.228 1.00 0.00 C ATOM 321 CG LEU A 23 9.715 4.660 -1.018 1.00 0.00 C ATOM 322 CD1 LEU A 23 8.872 4.563 0.244 1.00 0.00 C ATOM 323 CD2 LEU A 23 11.010 3.879 -0.857 1.00 0.00 C ATOM 0 HA LEU A 23 10.690 4.579 -3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.021 4.745 -2.328 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.620 3.124 -2.035 1.00 0.00 H new ATOM 0 HG LEU A 23 9.964 5.708 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.447 4.929 1.095 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.972 5.166 0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.592 3.524 0.416 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.556 4.254 0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.782 2.823 -0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.621 3.999 -1.752 1.00 0.00 H new ATOM 335 N CYS A 24 8.685 2.190 -4.490 1.00 0.00 N ATOM 336 CA CYS A 24 8.676 0.844 -5.049 1.00 0.00 C ATOM 337 C CYS A 24 8.352 0.869 -6.538 1.00 0.00 C ATOM 338 O CYS A 24 7.971 1.903 -7.086 1.00 0.00 O ATOM 339 CB CYS A 24 7.655 -0.029 -4.316 1.00 0.00 C ATOM 340 SG CYS A 24 5.981 0.687 -4.245 1.00 0.00 S ATOM 0 H CYS A 24 7.763 2.620 -4.409 1.00 0.00 H new ATOM 0 HA CYS A 24 9.673 0.423 -4.918 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.603 -1.000 -4.808 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.007 -0.206 -3.300 1.00 0.00 H new ATOM 345 N ASN A 25 8.501 -0.282 -7.184 1.00 0.00 N ATOM 346 CA ASN A 25 8.221 -0.407 -8.609 1.00 0.00 C ATOM 347 C ASN A 25 7.011 -1.307 -8.849 1.00 0.00 C ATOM 348 O ASN A 25 6.394 -1.263 -9.914 1.00 0.00 O ATOM 349 CB ASN A 25 9.442 -0.962 -9.344 1.00 0.00 C ATOM 350 CG ASN A 25 10.223 0.117 -10.067 1.00 0.00 C ATOM 351 OD1 ASN A 25 11.172 0.683 -9.524 1.00 0.00 O ATOM 352 ND2 ASN A 25 9.826 0.410 -11.301 1.00 0.00 N ATOM 0 H ASN A 25 8.816 -1.145 -6.741 1.00 0.00 H new ATOM 0 HA ASN A 25 7.994 0.586 -8.998 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.096 -1.463 -8.630 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.119 -1.715 -10.062 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.313 1.129 -11.836 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.034 -0.084 -11.713 1.00 0.00 H new ATOM 359 N SER A 26 6.672 -2.123 -7.851 1.00 0.00 N ATOM 360 CA SER A 26 5.541 -3.028 -7.947 1.00 0.00 C ATOM 361 C SER A 26 5.428 -3.889 -6.695 1.00 0.00 C ATOM 362 O SER A 26 6.207 -3.745 -5.750 1.00 0.00 O ATOM 363 CB SER A 26 5.669 -3.920 -9.185 1.00 0.00 C ATOM 364 OG SER A 26 4.772 -3.513 -10.202 1.00 0.00 O ATOM 0 H SER A 26 7.172 -2.171 -6.963 1.00 0.00 H new ATOM 0 HA SER A 26 4.636 -2.427 -8.038 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.691 -3.881 -9.561 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.469 -4.956 -8.913 1.00 0.00 H new ATOM 0 HG SER A 26 4.987 -2.599 -10.481 1.00 0.00 H new ATOM 370 N ASP A 27 4.451 -4.787 -6.701 1.00 0.00 N ATOM 371 CA ASP A 27 4.224 -5.681 -5.571 1.00 0.00 C ATOM 372 C ASP A 27 5.502 -6.423 -5.199 1.00 0.00 C ATOM 373 O ASP A 27 5.819 -6.582 -4.020 1.00 0.00 O ATOM 374 CB ASP A 27 3.117 -6.676 -5.902 1.00 0.00 C ATOM 375 CG ASP A 27 2.295 -7.054 -4.686 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.802 -6.897 -3.556 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.144 -7.505 -4.864 1.00 0.00 O ATOM 0 H ASP A 27 3.802 -4.916 -7.477 1.00 0.00 H new ATOM 0 HA ASP A 27 3.917 -5.079 -4.716 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.462 -6.247 -6.660 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.558 -7.575 -6.333 1.00 0.00 H new ATOM 382 N SER A 28 6.238 -6.866 -6.211 1.00 0.00 N ATOM 383 CA SER A 28 7.488 -7.582 -5.990 1.00 0.00 C ATOM 384 C SER A 28 8.564 -6.638 -5.458 1.00 0.00 C ATOM 385 O SER A 28 9.553 -7.077 -4.873 1.00 0.00 O ATOM 386 CB SER A 28 7.963 -8.234 -7.289 1.00 0.00 C ATOM 387 OG SER A 28 7.079 -9.262 -7.699 1.00 0.00 O ATOM 0 H SER A 28 5.991 -6.742 -7.193 1.00 0.00 H new ATOM 0 HA SER A 28 7.309 -8.359 -5.247 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.036 -7.479 -8.072 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.963 -8.645 -7.148 1.00 0.00 H new ATOM 0 HG SER A 28 7.405 -9.661 -8.533 1.00 0.00 H new ATOM 393 N GLY A 29 8.363 -5.339 -5.666 1.00 0.00 N ATOM 394 CA GLY A 29 9.322 -4.358 -5.203 1.00 0.00 C ATOM 395 C GLY A 29 9.182 -4.062 -3.727 1.00 0.00 C ATOM 396 O GLY A 29 10.170 -3.796 -3.041 1.00 0.00 O ATOM 0 H GLY A 29 7.552 -4.951 -6.147 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.331 -4.718 -5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.195 -3.435 -5.769 1.00 0.00 H new ATOM 400 N CYS A 30 7.953 -4.108 -3.239 1.00 0.00 N ATOM 401 CA CYS A 30 7.678 -3.841 -1.831 1.00 0.00 C ATOM 402 C CYS A 30 8.082 -5.018 -0.961 1.00 0.00 C ATOM 403 O CYS A 30 7.902 -6.176 -1.339 1.00 0.00 O ATOM 404 CB CYS A 30 6.204 -3.511 -1.626 1.00 0.00 C ATOM 405 SG CYS A 30 5.772 -1.784 -2.008 1.00 0.00 S ATOM 0 H CYS A 30 7.127 -4.328 -3.796 1.00 0.00 H new ATOM 0 HA CYS A 30 8.274 -2.979 -1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.604 -4.172 -2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.936 -3.721 -0.591 1.00 0.00 H new ATOM 410 N PRO A 31 8.659 -4.733 0.218 1.00 0.00 N ATOM 411 CA PRO A 31 9.111 -5.766 1.129 1.00 0.00 C ATOM 412 C PRO A 31 8.017 -6.257 2.073 1.00 0.00 C ATOM 413 O PRO A 31 6.853 -5.880 1.946 1.00 0.00 O ATOM 414 CB PRO A 31 10.215 -5.059 1.909 1.00 0.00 C ATOM 415 CG PRO A 31 9.773 -3.635 1.976 1.00 0.00 C ATOM 416 CD PRO A 31 8.940 -3.381 0.741 1.00 0.00 C ATOM 0 HA PRO A 31 9.432 -6.664 0.602 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.332 -5.485 2.905 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.178 -5.152 1.407 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.191 -3.452 2.880 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.632 -2.964 2.009 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.021 -2.847 0.982 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.479 -2.775 0.013 1.00 0.00 H new ATOM 424 N ASN A 32 8.412 -7.100 3.023 1.00 0.00 N ATOM 425 CA ASN A 32 7.490 -7.658 4.008 1.00 0.00 C ATOM 426 C ASN A 32 6.258 -8.266 3.335 1.00 0.00 C ATOM 427 O ASN A 32 6.255 -9.445 2.979 1.00 0.00 O ATOM 428 CB ASN A 32 7.079 -6.582 5.016 1.00 0.00 C ATOM 429 CG ASN A 32 8.221 -6.181 5.929 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.450 -6.803 6.968 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.946 -5.135 5.546 1.00 0.00 N ATOM 0 H ASN A 32 9.376 -7.415 3.132 1.00 0.00 H new ATOM 0 HA ASN A 32 8.005 -8.459 4.539 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.720 -5.703 4.480 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.248 -6.950 5.618 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.727 -4.818 6.120 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.721 -4.649 4.678 1.00 0.00 H new ATOM 438 N VAL A 33 5.216 -7.460 3.161 1.00 0.00 N ATOM 439 CA VAL A 33 3.988 -7.923 2.530 1.00 0.00 C ATOM 440 C VAL A 33 3.151 -6.743 2.051 1.00 0.00 C ATOM 441 O VAL A 33 1.931 -6.839 1.922 1.00 0.00 O ATOM 442 CB VAL A 33 3.151 -8.787 3.497 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.689 -7.966 4.692 1.00 0.00 C ATOM 444 CG2 VAL A 33 1.964 -9.406 2.774 1.00 0.00 C ATOM 0 H VAL A 33 5.199 -6.482 3.449 1.00 0.00 H new ATOM 0 HA VAL A 33 4.273 -8.534 1.674 1.00 0.00 H new ATOM 0 HB VAL A 33 3.783 -9.595 3.866 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.101 -8.595 5.360 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.557 -7.581 5.227 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.077 -7.133 4.346 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.387 -10.011 3.473 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.331 -8.616 2.370 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.322 -10.036 1.959 1.00 0.00 H new ATOM 454 N GLN A 34 3.820 -5.623 1.794 1.00 0.00 N ATOM 455 CA GLN A 34 3.147 -4.419 1.337 1.00 0.00 C ATOM 456 C GLN A 34 3.022 -4.394 -0.180 1.00 0.00 C ATOM 457 O GLN A 34 3.934 -4.808 -0.895 1.00 0.00 O ATOM 458 CB GLN A 34 3.906 -3.186 1.816 1.00 0.00 C ATOM 459 CG GLN A 34 4.032 -3.120 3.324 1.00 0.00 C ATOM 460 CD GLN A 34 4.714 -1.852 3.801 1.00 0.00 C ATOM 461 OE1 GLN A 34 5.763 -1.901 4.442 1.00 0.00 O ATOM 462 NE2 GLN A 34 4.117 -0.707 3.491 1.00 0.00 N ATOM 0 H GLN A 34 4.830 -5.528 1.896 1.00 0.00 H new ATOM 0 HA GLN A 34 2.142 -4.415 1.758 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.902 -3.184 1.373 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.396 -2.291 1.460 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.040 -3.183 3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.595 -3.985 3.675 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.248 -0.713 2.957 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.528 0.179 3.786 1.00 0.00 H new ATOM 471 N LYS A 35 1.891 -3.901 -0.662 1.00 0.00 N ATOM 472 CA LYS A 35 1.641 -3.809 -2.081 1.00 0.00 C ATOM 473 C LYS A 35 2.135 -2.469 -2.608 1.00 0.00 C ATOM 474 O LYS A 35 2.192 -1.489 -1.872 1.00 0.00 O ATOM 475 CB LYS A 35 0.147 -3.963 -2.346 1.00 0.00 C ATOM 476 CG LYS A 35 -0.252 -5.364 -2.773 1.00 0.00 C ATOM 477 CD LYS A 35 0.199 -6.399 -1.756 1.00 0.00 C ATOM 478 CE LYS A 35 -0.782 -7.553 -1.671 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.433 -8.505 -0.579 1.00 0.00 N ATOM 0 H LYS A 35 1.128 -3.557 -0.079 1.00 0.00 H new ATOM 0 HA LYS A 35 2.178 -4.606 -2.596 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.403 -3.696 -1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.151 -3.257 -3.121 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.334 -5.416 -2.893 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.188 -5.590 -3.745 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.184 -6.776 -2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.298 -5.931 -0.777 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.786 -7.163 -1.505 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.800 -8.084 -2.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.291 -8.752 -0.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.020 -9.367 -0.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.256 -8.061 0.061 1.00 0.00 H new ATOM 493 N CYS A 36 2.494 -2.428 -3.878 1.00 0.00 N ATOM 494 CA CYS A 36 2.985 -1.196 -4.478 1.00 0.00 C ATOM 495 C CYS A 36 1.882 -0.504 -5.270 1.00 0.00 C ATOM 496 O CYS A 36 1.637 -0.830 -6.432 1.00 0.00 O ATOM 497 CB CYS A 36 4.186 -1.486 -5.382 1.00 0.00 C ATOM 498 SG CYS A 36 5.083 0.001 -5.933 1.00 0.00 S ATOM 0 H CYS A 36 2.456 -3.226 -4.512 1.00 0.00 H new ATOM 0 HA CYS A 36 3.302 -0.528 -3.677 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.878 -2.138 -4.849 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.842 -2.035 -6.259 1.00 0.00 H new ATOM 503 N CYS A 37 1.217 0.450 -4.627 1.00 0.00 N ATOM 504 CA CYS A 37 0.133 1.190 -5.262 1.00 0.00 C ATOM 505 C CYS A 37 0.361 2.692 -5.152 1.00 0.00 C ATOM 506 O CYS A 37 1.396 3.142 -4.660 1.00 0.00 O ATOM 507 CB CYS A 37 -1.205 0.821 -4.618 1.00 0.00 C ATOM 508 SG CYS A 37 -2.582 0.649 -5.797 1.00 0.00 S ATOM 0 H CYS A 37 1.410 0.729 -3.665 1.00 0.00 H new ATOM 0 HA CYS A 37 0.112 0.920 -6.318 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.087 -0.117 -4.075 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.464 1.584 -3.884 1.00 0.00 H new ATOM 593 N MET A 44 4.626 5.475 -6.900 1.00 0.00 N ATOM 594 CA MET A 44 4.703 4.078 -6.490 1.00 0.00 C ATOM 595 C MET A 44 5.243 3.954 -5.069 1.00 0.00 C ATOM 596 O MET A 44 6.428 4.182 -4.822 1.00 0.00 O ATOM 597 CB MET A 44 5.592 3.292 -7.456 1.00 0.00 C ATOM 598 CG MET A 44 4.978 3.106 -8.834 1.00 0.00 C ATOM 599 SD MET A 44 4.060 1.562 -8.980 1.00 0.00 S ATOM 600 CE MET A 44 2.950 1.956 -10.330 1.00 0.00 C ATOM 0 HA MET A 44 3.695 3.663 -6.512 1.00 0.00 H new ATOM 0 HB2 MET A 44 6.547 3.808 -7.559 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.804 2.313 -7.027 1.00 0.00 H new ATOM 0 HG2 MET A 44 4.312 3.942 -9.047 1.00 0.00 H new ATOM 0 HG3 MET A 44 5.767 3.128 -9.585 1.00 0.00 H new ATOM 0 HE1 MET A 44 2.314 1.096 -10.541 1.00 0.00 H new ATOM 0 HE2 MET A 44 2.329 2.808 -10.054 1.00 0.00 H new ATOM 0 HE3 MET A 44 3.531 2.204 -11.218 1.00 0.00 H new ATOM 610 N THR A 45 4.367 3.591 -4.139 1.00 0.00 N ATOM 611 CA THR A 45 4.752 3.436 -2.741 1.00 0.00 C ATOM 612 C THR A 45 4.126 2.179 -2.143 1.00 0.00 C ATOM 613 O THR A 45 3.179 1.621 -2.699 1.00 0.00 O ATOM 614 CB THR A 45 4.332 4.664 -1.933 1.00 0.00 C ATOM 615 OG1 THR A 45 2.920 4.770 -1.880 1.00 0.00 O ATOM 616 CG2 THR A 45 4.870 5.963 -2.495 1.00 0.00 C ATOM 0 H THR A 45 3.383 3.398 -4.328 1.00 0.00 H new ATOM 0 HA THR A 45 5.837 3.338 -2.697 1.00 0.00 H new ATOM 0 HB THR A 45 4.754 4.515 -0.939 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.671 5.561 -1.357 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.535 6.794 -1.875 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.960 5.932 -2.503 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.503 6.099 -3.513 1.00 0.00 H new ATOM 624 N CYS A 46 4.660 1.738 -1.008 1.00 0.00 N ATOM 625 CA CYS A 46 4.148 0.547 -0.341 1.00 0.00 C ATOM 626 C CYS A 46 2.975 0.887 0.564 1.00 0.00 C ATOM 627 O CYS A 46 2.978 1.904 1.258 1.00 0.00 O ATOM 628 CB CYS A 46 5.247 -0.132 0.473 1.00 0.00 C ATOM 629 SG CYS A 46 6.655 -0.719 -0.522 1.00 0.00 S ATOM 0 H CYS A 46 5.444 2.186 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 46 3.803 -0.140 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.613 0.568 1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.817 -0.978 1.009 1.00 0.00 H new ATOM 634 N THR A 47 1.977 0.021 0.546 1.00 0.00 N ATOM 635 CA THR A 47 0.780 0.201 1.358 1.00 0.00 C ATOM 636 C THR A 47 0.308 -1.130 1.932 1.00 0.00 C ATOM 637 O THR A 47 0.874 -2.182 1.632 1.00 0.00 O ATOM 638 CB THR A 47 -0.334 0.838 0.523 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.445 1.166 1.336 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.829 -0.053 -0.597 1.00 0.00 C ATOM 0 H THR A 47 1.970 -0.823 -0.027 1.00 0.00 H new ATOM 0 HA THR A 47 1.027 0.864 2.187 1.00 0.00 H new ATOM 0 HB THR A 47 0.110 1.731 0.083 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.145 1.573 0.784 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.617 0.460 -1.148 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.004 -0.282 -1.272 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.223 -0.979 -0.178 1.00 0.00 H new ATOM 648 N THR A 48 -0.735 -1.078 2.753 1.00 0.00 N ATOM 649 CA THR A 48 -1.286 -2.282 3.363 1.00 0.00 C ATOM 650 C THR A 48 -2.082 -3.092 2.340 1.00 0.00 C ATOM 651 O THR A 48 -2.905 -2.541 1.610 1.00 0.00 O ATOM 652 CB THR A 48 -2.181 -1.914 4.546 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.482 -1.098 5.469 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.702 -3.118 5.299 1.00 0.00 C ATOM 0 H THR A 48 -1.215 -0.216 3.011 1.00 0.00 H new ATOM 0 HA THR A 48 -0.457 -2.893 3.720 1.00 0.00 H new ATOM 0 HB THR A 48 -3.028 -1.383 4.113 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.072 -0.872 6.218 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.330 -2.786 6.126 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.289 -3.742 4.625 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.863 -3.694 5.689 1.00 0.00 H new ATOM 662 N PRO A 49 -1.848 -4.415 2.272 1.00 0.00 N ATOM 663 CA PRO A 49 -2.550 -5.291 1.329 1.00 0.00 C ATOM 664 C PRO A 49 -3.995 -5.544 1.741 1.00 0.00 C ATOM 665 O PRO A 49 -4.286 -5.768 2.916 1.00 0.00 O ATOM 666 CB PRO A 49 -1.742 -6.586 1.387 1.00 0.00 C ATOM 667 CG PRO A 49 -1.150 -6.600 2.752 1.00 0.00 C ATOM 668 CD PRO A 49 -0.883 -5.161 3.105 1.00 0.00 C ATOM 0 HA PRO A 49 -2.612 -4.855 0.332 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.377 -7.457 1.221 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.968 -6.605 0.619 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.833 -7.057 3.468 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.230 -7.184 2.772 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -1.040 -4.973 4.167 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.145 -4.877 2.880 1.00 0.00 H new ATOM 676 N VAL A 50 -4.900 -5.509 0.768 1.00 0.00 N ATOM 677 CA VAL A 50 -6.316 -5.736 1.035 1.00 0.00 C ATOM 678 C VAL A 50 -6.767 -7.094 0.492 1.00 0.00 C ATOM 679 O VAL A 50 -6.395 -7.481 -0.615 1.00 0.00 O ATOM 680 CB VAL A 50 -7.190 -4.629 0.413 1.00 0.00 C ATOM 681 CG1 VAL A 50 -7.056 -4.621 -1.101 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.644 -4.800 0.827 1.00 0.00 C ATOM 0 H VAL A 50 -4.679 -5.326 -0.211 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.441 -5.720 2.118 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.840 -3.667 0.787 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.682 -3.832 -1.517 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.016 -4.441 -1.373 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.374 -5.584 -1.500 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.245 -4.009 0.378 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -9.007 -5.770 0.487 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.722 -4.743 1.913 1.00 0.00 H new