USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 320 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.662) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.455) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.26 (180deg=1.25) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -20:sc= 0.925 USER MOD Single : A 23 ASN : amide:sc= -0.178 K(o=-0.18,f=-0.97) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0457 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.928 12.791 1.733 1.00 0.00 N ATOM 2 CA LYS A 1 -18.324 12.403 3.122 1.00 0.00 C ATOM 3 C LYS A 1 -18.696 10.910 3.310 1.00 0.00 C ATOM 4 O LYS A 1 -19.332 10.570 4.312 1.00 0.00 O ATOM 5 CB LYS A 1 -19.434 13.341 3.664 1.00 0.00 C ATOM 6 CG LYS A 1 -20.783 13.239 2.920 1.00 0.00 C ATOM 7 CD LYS A 1 -21.926 13.971 3.640 1.00 0.00 C ATOM 8 CE LYS A 1 -22.351 13.242 4.924 1.00 0.00 C ATOM 9 NZ LYS A 1 -23.541 13.877 5.547 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.698 13.805 1.708 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.095 12.240 1.443 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.715 12.598 1.081 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.422 12.532 3.720 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -19.598 13.117 4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -19.080 14.371 3.608 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -20.670 13.652 1.917 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -21.049 12.188 2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -21.611 14.985 3.885 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -22.782 14.056 2.970 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -22.573 12.200 4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -21.524 13.243 5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -23.799 13.358 6.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -23.321 14.864 5.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -24.337 13.853 4.878 1.00 0.00 H new ATOM 25 N LYS A 2 -18.327 9.993 2.395 1.00 0.00 N ATOM 26 CA LYS A 2 -18.651 8.549 2.454 1.00 0.00 C ATOM 27 C LYS A 2 -17.418 7.682 2.155 1.00 0.00 C ATOM 28 O LYS A 2 -16.849 7.750 1.065 1.00 0.00 O ATOM 29 CB LYS A 2 -19.877 8.227 1.566 1.00 0.00 C ATOM 30 CG LYS A 2 -19.760 8.632 0.082 1.00 0.00 C ATOM 31 CD LYS A 2 -20.999 8.291 -0.768 1.00 0.00 C ATOM 32 CE LYS A 2 -22.140 9.321 -0.702 1.00 0.00 C ATOM 33 NZ LYS A 2 -22.998 9.178 0.504 1.00 0.00 N ATOM 0 H LYS A 2 -17.780 10.240 1.570 1.00 0.00 H new ATOM 0 HA LYS A 2 -18.940 8.293 3.473 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -20.066 7.155 1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -20.749 8.724 1.990 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -19.578 9.705 0.024 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -18.890 8.137 -0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -20.689 8.182 -1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -21.385 7.323 -0.448 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -21.715 10.324 -0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -22.760 9.223 -1.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -23.941 9.570 0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -23.086 8.171 0.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -22.568 9.693 1.299 1.00 0.00 H new ATOM 47 N VAL A 3 -16.964 6.911 3.146 1.00 0.00 N ATOM 48 CA VAL A 3 -15.821 5.991 3.044 1.00 0.00 C ATOM 49 C VAL A 3 -16.106 4.829 2.081 1.00 0.00 C ATOM 50 O VAL A 3 -17.162 4.197 2.143 1.00 0.00 O ATOM 51 CB VAL A 3 -15.405 5.465 4.434 1.00 0.00 C ATOM 52 CG1 VAL A 3 -14.702 6.570 5.233 1.00 0.00 C ATOM 53 CG2 VAL A 3 -16.551 4.906 5.293 1.00 0.00 C ATOM 0 H VAL A 3 -17.393 6.907 4.072 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.987 6.559 2.631 1.00 0.00 H new ATOM 0 HB VAL A 3 -14.738 4.630 4.220 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -14.414 6.185 6.211 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -13.812 6.897 4.696 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.380 7.414 5.361 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.155 4.563 6.249 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -17.291 5.688 5.466 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.021 4.071 4.774 1.00 0.00 H new ATOM 63 N CYS A 4 -15.164 4.550 1.177 1.00 0.00 N ATOM 64 CA CYS A 4 -15.233 3.417 0.248 1.00 0.00 C ATOM 65 C CYS A 4 -14.958 2.070 0.949 1.00 0.00 C ATOM 66 O CYS A 4 -14.313 2.016 2.000 1.00 0.00 O ATOM 67 CB CYS A 4 -14.224 3.646 -0.888 1.00 0.00 C ATOM 68 SG CYS A 4 -14.505 5.150 -1.863 1.00 0.00 S ATOM 0 H CYS A 4 -14.320 5.112 1.067 1.00 0.00 H new ATOM 0 HA CYS A 4 -16.245 3.361 -0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.222 3.688 -0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -14.250 2.786 -1.557 1.00 0.00 H new ATOM 0 HG CYS A 4 -13.597 5.243 -2.789 1.00 0.00 H new ATOM 73 N ALA A 5 -15.392 0.969 0.327 1.00 0.00 N ATOM 74 CA ALA A 5 -15.130 -0.402 0.769 1.00 0.00 C ATOM 75 C ALA A 5 -13.997 -1.038 -0.060 1.00 0.00 C ATOM 76 O ALA A 5 -14.231 -1.627 -1.120 1.00 0.00 O ATOM 77 CB ALA A 5 -16.440 -1.201 0.720 1.00 0.00 C ATOM 0 H ALA A 5 -15.953 1.010 -0.524 1.00 0.00 H new ATOM 0 HA ALA A 5 -14.778 -0.406 1.801 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -16.255 -2.224 1.048 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -17.174 -0.737 1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -16.822 -1.211 -0.301 1.00 0.00 H new ATOM 83 N CYS A 6 -12.755 -0.900 0.411 1.00 0.00 N ATOM 84 CA CYS A 6 -11.575 -1.543 -0.150 1.00 0.00 C ATOM 85 C CYS A 6 -11.667 -3.087 -0.104 1.00 0.00 C ATOM 86 O CYS A 6 -12.374 -3.641 0.749 1.00 0.00 O ATOM 87 CB CYS A 6 -10.358 -1.018 0.628 1.00 0.00 C ATOM 88 SG CYS A 6 -9.738 0.590 0.062 1.00 0.00 S ATOM 0 H CYS A 6 -12.541 -0.317 1.220 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.486 -1.296 -1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.623 -0.940 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.553 -1.749 0.555 1.00 0.00 H new ATOM 93 N PRO A 7 -10.957 -3.800 -1.000 1.00 0.00 N ATOM 94 CA PRO A 7 -11.020 -5.255 -1.095 1.00 0.00 C ATOM 95 C PRO A 7 -10.192 -5.940 0.006 1.00 0.00 C ATOM 96 O PRO A 7 -9.367 -5.315 0.679 1.00 0.00 O ATOM 97 CB PRO A 7 -10.498 -5.565 -2.500 1.00 0.00 C ATOM 98 CG PRO A 7 -9.451 -4.477 -2.735 1.00 0.00 C ATOM 99 CD PRO A 7 -10.019 -3.272 -1.981 1.00 0.00 C ATOM 0 HA PRO A 7 -12.030 -5.637 -0.945 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.061 -6.562 -2.556 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.294 -5.524 -3.243 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.474 -4.769 -2.349 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.324 -4.264 -3.796 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.223 -2.710 -1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.519 -2.587 -2.666 1.00 0.00 H new ATOM 107 N LYS A 8 -10.406 -7.251 0.164 1.00 0.00 N ATOM 108 CA LYS A 8 -9.903 -8.099 1.253 1.00 0.00 C ATOM 109 C LYS A 8 -9.001 -9.260 0.795 1.00 0.00 C ATOM 110 O LYS A 8 -8.748 -10.197 1.555 1.00 0.00 O ATOM 111 CB LYS A 8 -11.109 -8.533 2.106 1.00 0.00 C ATOM 112 CG LYS A 8 -12.236 -9.239 1.328 1.00 0.00 C ATOM 113 CD LYS A 8 -13.301 -9.899 2.222 1.00 0.00 C ATOM 114 CE LYS A 8 -14.169 -8.924 3.039 1.00 0.00 C ATOM 115 NZ LYS A 8 -13.541 -8.520 4.327 1.00 0.00 N ATOM 0 H LYS A 8 -10.967 -7.780 -0.503 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.217 -7.517 1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.757 -9.201 2.892 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.523 -7.653 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.723 -8.513 0.677 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.796 -10.000 0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.955 -10.503 1.594 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.802 -10.580 2.911 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.364 -8.033 2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.134 -9.389 3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.281 -8.368 5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.897 -9.270 4.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.005 -7.639 4.191 1.00 0.00 H new ATOM 129 N ILE A 9 -8.515 -9.205 -0.447 1.00 0.00 N ATOM 130 CA ILE A 9 -7.501 -10.083 -1.029 1.00 0.00 C ATOM 131 C ILE A 9 -6.139 -10.033 -0.296 1.00 0.00 C ATOM 132 O ILE A 9 -5.888 -9.160 0.538 1.00 0.00 O ATOM 133 CB ILE A 9 -7.359 -9.725 -2.530 1.00 0.00 C ATOM 134 CG1 ILE A 9 -7.296 -8.228 -2.918 1.00 0.00 C ATOM 135 CG2 ILE A 9 -8.506 -10.371 -3.325 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.273 -7.377 -2.160 1.00 0.00 C ATOM 0 H ILE A 9 -8.839 -8.503 -1.112 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.833 -11.115 -0.913 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.373 -10.116 -2.779 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.077 -8.159 -3.984 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.284 -7.793 -2.766 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.405 -10.118 -4.380 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.467 -11.454 -3.206 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.461 -10.000 -2.953 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.320 -6.348 -2.516 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.497 -7.402 -1.094 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.272 -7.774 -2.330 1.00 0.00 H new ATOM 148 N LEU A 10 -5.231 -10.952 -0.646 1.00 0.00 N ATOM 149 CA LEU A 10 -3.832 -10.989 -0.192 1.00 0.00 C ATOM 150 C LEU A 10 -2.893 -10.521 -1.321 1.00 0.00 C ATOM 151 O LEU A 10 -2.267 -11.337 -2.002 1.00 0.00 O ATOM 152 CB LEU A 10 -3.480 -12.403 0.327 1.00 0.00 C ATOM 153 CG LEU A 10 -4.050 -12.748 1.714 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.831 -14.236 1.996 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.352 -11.958 2.831 1.00 0.00 C ATOM 0 H LEU A 10 -5.457 -11.720 -1.277 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.697 -10.298 0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.843 -13.138 -0.391 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.395 -12.501 0.362 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.109 -12.492 1.703 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.234 -14.483 2.978 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.339 -14.829 1.236 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.764 -14.457 1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.784 -12.231 3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.287 -12.192 2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.489 -10.890 2.661 1.00 0.00 H new ATOM 167 N LYS A 11 -2.780 -9.197 -1.507 1.00 0.00 N ATOM 168 CA LYS A 11 -1.829 -8.547 -2.430 1.00 0.00 C ATOM 169 C LYS A 11 -1.213 -7.289 -1.785 1.00 0.00 C ATOM 170 O LYS A 11 -1.486 -6.177 -2.240 1.00 0.00 O ATOM 171 CB LYS A 11 -2.517 -8.287 -3.797 1.00 0.00 C ATOM 172 CG LYS A 11 -2.227 -9.356 -4.862 1.00 0.00 C ATOM 173 CD LYS A 11 -0.794 -9.245 -5.408 1.00 0.00 C ATOM 174 CE LYS A 11 -0.607 -10.171 -6.614 1.00 0.00 C ATOM 175 NZ LYS A 11 0.711 -9.954 -7.262 1.00 0.00 N ATOM 0 H LYS A 11 -3.364 -8.527 -1.006 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.988 -9.211 -2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.594 -8.227 -3.643 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.194 -7.317 -4.175 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.376 -10.347 -4.433 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.937 -9.254 -5.682 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.587 -8.215 -5.698 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.080 -9.506 -4.627 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.691 -11.210 -6.294 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.403 -9.995 -7.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.794 -10.571 -8.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.793 -8.960 -7.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.470 -10.178 -6.588 1.00 0.00 H new ATOM 189 N PRO A 12 -0.406 -7.440 -0.714 1.00 0.00 N ATOM 190 CA PRO A 12 0.228 -6.313 -0.034 1.00 0.00 C ATOM 191 C PRO A 12 1.250 -5.606 -0.929 1.00 0.00 C ATOM 192 O PRO A 12 1.675 -6.131 -1.958 1.00 0.00 O ATOM 193 CB PRO A 12 0.841 -6.890 1.244 1.00 0.00 C ATOM 194 CG PRO A 12 1.098 -8.349 0.895 1.00 0.00 C ATOM 195 CD PRO A 12 -0.008 -8.698 -0.097 1.00 0.00 C ATOM 0 HA PRO A 12 -0.493 -5.532 0.210 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.763 -6.375 1.514 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.163 -6.795 2.092 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.086 -8.485 0.454 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.054 -8.984 1.780 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.349 -9.404 -0.847 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.851 -9.169 0.409 1.00 0.00 H new ATOM 203 N VAL A 13 1.620 -4.386 -0.545 1.00 0.00 N ATOM 204 CA VAL A 13 2.436 -3.449 -1.337 1.00 0.00 C ATOM 205 C VAL A 13 3.334 -2.594 -0.442 1.00 0.00 C ATOM 206 O VAL A 13 3.032 -2.411 0.737 1.00 0.00 O ATOM 207 CB VAL A 13 1.549 -2.526 -2.198 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.603 -3.290 -3.133 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.699 -1.559 -1.369 1.00 0.00 C ATOM 0 H VAL A 13 1.352 -4.002 0.361 1.00 0.00 H new ATOM 0 HA VAL A 13 3.064 -4.054 -1.992 1.00 0.00 H new ATOM 0 HB VAL A 13 2.271 -1.964 -2.790 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.009 -2.580 -3.709 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.186 -3.911 -3.813 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.060 -3.923 -2.542 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.099 -0.939 -2.035 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.041 -2.126 -0.710 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.351 -0.923 -0.770 1.00 0.00 H new ATOM 219 N CYS A 14 4.382 -2.002 -1.011 1.00 0.00 N ATOM 220 CA CYS A 14 5.255 -1.034 -0.355 1.00 0.00 C ATOM 221 C CYS A 14 4.817 0.402 -0.693 1.00 0.00 C ATOM 222 O CYS A 14 4.844 0.807 -1.860 1.00 0.00 O ATOM 223 CB CYS A 14 6.709 -1.271 -0.784 1.00 0.00 C ATOM 224 SG CYS A 14 7.906 -0.580 0.384 1.00 0.00 S ATOM 0 H CYS A 14 4.655 -2.191 -1.975 1.00 0.00 H new ATOM 0 HA CYS A 14 5.181 -1.165 0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.883 -2.342 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.870 -0.828 -1.767 1.00 0.00 H new ATOM 229 N GLY A 15 4.401 1.184 0.305 1.00 0.00 N ATOM 230 CA GLY A 15 4.113 2.613 0.127 1.00 0.00 C ATOM 231 C GLY A 15 5.375 3.473 -0.037 1.00 0.00 C ATOM 232 O GLY A 15 6.490 3.044 0.269 1.00 0.00 O ATOM 0 H GLY A 15 4.254 0.848 1.257 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.478 2.742 -0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.547 2.972 0.986 1.00 0.00 H new ATOM 236 N SER A 16 5.206 4.718 -0.497 1.00 0.00 N ATOM 237 CA SER A 16 6.296 5.705 -0.653 1.00 0.00 C ATOM 238 C SER A 16 6.982 6.067 0.680 1.00 0.00 C ATOM 239 O SER A 16 8.173 6.381 0.725 1.00 0.00 O ATOM 240 CB SER A 16 5.739 6.965 -1.327 1.00 0.00 C ATOM 241 OG SER A 16 6.788 7.825 -1.739 1.00 0.00 O ATOM 0 H SER A 16 4.295 5.080 -0.778 1.00 0.00 H new ATOM 0 HA SER A 16 7.066 5.249 -1.276 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.134 6.684 -2.189 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.082 7.492 -0.635 1.00 0.00 H new ATOM 0 HG SER A 16 6.409 8.621 -2.167 1.00 0.00 H new ATOM 247 N ASP A 17 6.251 5.947 1.792 1.00 0.00 N ATOM 248 CA ASP A 17 6.741 6.030 3.178 1.00 0.00 C ATOM 249 C ASP A 17 7.640 4.850 3.624 1.00 0.00 C ATOM 250 O ASP A 17 8.227 4.897 4.709 1.00 0.00 O ATOM 251 CB ASP A 17 5.530 6.179 4.121 1.00 0.00 C ATOM 252 CG ASP A 17 4.552 4.986 4.132 1.00 0.00 C ATOM 253 OD1 ASP A 17 4.795 3.970 3.439 1.00 0.00 O ATOM 254 OD2 ASP A 17 3.520 5.081 4.837 1.00 0.00 O ATOM 0 H ASP A 17 5.246 5.780 1.751 1.00 0.00 H new ATOM 0 HA ASP A 17 7.392 6.903 3.229 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.897 6.336 5.135 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.979 7.076 3.839 1.00 0.00 H new ATOM 259 N GLY A 18 7.767 3.796 2.809 1.00 0.00 N ATOM 260 CA GLY A 18 8.555 2.591 3.082 1.00 0.00 C ATOM 261 C GLY A 18 7.859 1.535 3.954 1.00 0.00 C ATOM 262 O GLY A 18 8.478 0.514 4.265 1.00 0.00 O ATOM 0 H GLY A 18 7.302 3.759 1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.827 2.132 2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.484 2.887 3.570 1.00 0.00 H new ATOM 266 N ARG A 19 6.598 1.746 4.366 1.00 0.00 N ATOM 267 CA ARG A 19 5.782 0.754 5.090 1.00 0.00 C ATOM 268 C ARG A 19 5.077 -0.210 4.126 1.00 0.00 C ATOM 269 O ARG A 19 4.912 0.076 2.939 1.00 0.00 O ATOM 270 CB ARG A 19 4.760 1.488 5.992 1.00 0.00 C ATOM 271 CG ARG A 19 5.109 1.442 7.489 1.00 0.00 C ATOM 272 CD ARG A 19 4.935 0.039 8.093 1.00 0.00 C ATOM 273 NE ARG A 19 5.165 0.027 9.551 1.00 0.00 N ATOM 274 CZ ARG A 19 6.316 -0.069 10.196 1.00 0.00 C ATOM 275 NH1 ARG A 19 7.464 -0.105 9.579 1.00 0.00 N ATOM 276 NH2 ARG A 19 6.336 -0.134 11.497 1.00 0.00 N ATOM 0 H ARG A 19 6.108 2.625 4.203 1.00 0.00 H new ATOM 0 HA ARG A 19 6.441 0.150 5.714 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.692 2.529 5.676 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.775 1.045 5.844 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.140 1.768 7.628 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.476 2.147 8.028 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.929 -0.323 7.883 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.629 -0.650 7.612 1.00 0.00 H new ATOM 0 HE ARG A 19 4.332 0.102 10.135 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.497 -0.059 8.561 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.329 -0.180 10.115 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.462 -0.111 12.022 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.226 -0.208 11.990 1.00 0.00 H new ATOM 290 N THR A 20 4.607 -1.335 4.668 1.00 0.00 N ATOM 291 CA THR A 20 3.787 -2.341 3.976 1.00 0.00 C ATOM 292 C THR A 20 2.430 -2.461 4.657 1.00 0.00 C ATOM 293 O THR A 20 2.347 -2.839 5.827 1.00 0.00 O ATOM 294 CB THR A 20 4.491 -3.709 3.918 1.00 0.00 C ATOM 295 OG1 THR A 20 5.663 -3.633 3.132 1.00 0.00 O ATOM 296 CG2 THR A 20 3.634 -4.811 3.291 1.00 0.00 C ATOM 0 H THR A 20 4.793 -1.584 5.640 1.00 0.00 H new ATOM 0 HA THR A 20 3.642 -2.010 2.948 1.00 0.00 H new ATOM 0 HB THR A 20 4.702 -3.958 4.958 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.098 -4.511 3.108 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.193 -5.747 3.283 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.722 -4.938 3.874 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.376 -4.534 2.269 1.00 0.00 H new ATOM 304 N TYR A 21 1.362 -2.142 3.921 1.00 0.00 N ATOM 305 CA TYR A 21 -0.022 -2.368 4.311 1.00 0.00 C ATOM 306 C TYR A 21 -0.601 -3.585 3.553 1.00 0.00 C ATOM 307 O TYR A 21 0.068 -4.170 2.696 1.00 0.00 O ATOM 308 CB TYR A 21 -0.831 -1.098 4.032 1.00 0.00 C ATOM 309 CG TYR A 21 -0.275 0.247 4.495 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.729 0.911 3.754 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.836 0.882 5.622 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.183 2.188 4.146 1.00 0.00 C ATOM 313 CE2 TYR A 21 -0.395 2.164 6.008 1.00 0.00 C ATOM 314 CZ TYR A 21 0.618 2.820 5.276 1.00 0.00 C ATOM 315 OH TYR A 21 1.025 4.058 5.668 1.00 0.00 O ATOM 0 H TYR A 21 1.446 -1.703 3.004 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.077 -2.592 5.376 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.988 -1.037 2.955 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.812 -1.225 4.490 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.152 0.437 2.881 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.607 0.384 6.192 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.961 2.682 3.583 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.835 2.647 6.868 1.00 0.00 H new ATOM 0 HH TYR A 21 1.909 4.247 5.289 1.00 0.00 H new ATOM 325 N ALA A 22 -1.846 -3.980 3.844 1.00 0.00 N ATOM 326 CA ALA A 22 -2.427 -5.246 3.374 1.00 0.00 C ATOM 327 C ALA A 22 -2.695 -5.317 1.856 1.00 0.00 C ATOM 328 O ALA A 22 -2.731 -6.414 1.290 1.00 0.00 O ATOM 329 CB ALA A 22 -3.728 -5.478 4.153 1.00 0.00 C ATOM 0 H ALA A 22 -2.484 -3.427 4.416 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.690 -6.027 3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.186 -6.412 3.827 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.509 -5.534 5.219 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.416 -4.653 3.967 1.00 0.00 H new ATOM 335 N ASN A 23 -2.877 -4.170 1.187 1.00 0.00 N ATOM 336 CA ASN A 23 -3.139 -4.055 -0.246 1.00 0.00 C ATOM 337 C ASN A 23 -2.867 -2.626 -0.739 1.00 0.00 C ATOM 338 O ASN A 23 -2.572 -1.727 0.049 1.00 0.00 O ATOM 339 CB ASN A 23 -4.560 -4.534 -0.633 1.00 0.00 C ATOM 340 CG ASN A 23 -5.629 -4.557 0.459 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.670 -5.409 1.332 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.584 -3.659 0.417 1.00 0.00 N ATOM 0 H ASN A 23 -2.843 -3.263 1.652 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.445 -4.726 -0.753 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.920 -3.896 -1.440 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.474 -5.542 -1.038 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.338 -3.683 1.104 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.573 -2.936 -0.303 1.00 0.00 H new ATOM 349 N SER A 24 -2.997 -2.391 -2.045 1.00 0.00 N ATOM 350 CA SER A 24 -2.876 -1.051 -2.623 1.00 0.00 C ATOM 351 C SER A 24 -3.936 -0.063 -2.117 1.00 0.00 C ATOM 352 O SER A 24 -3.603 1.056 -1.731 1.00 0.00 O ATOM 353 CB SER A 24 -2.875 -1.136 -4.153 1.00 0.00 C ATOM 354 OG SER A 24 -4.054 -1.788 -4.600 1.00 0.00 O ATOM 0 H SER A 24 -3.189 -3.121 -2.731 1.00 0.00 H new ATOM 0 HA SER A 24 -1.922 -0.647 -2.284 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.817 -0.136 -4.582 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.995 -1.681 -4.495 1.00 0.00 H new ATOM 0 HG SER A 24 -4.049 -1.838 -5.579 1.00 0.00 H new ATOM 360 N CYS A 25 -5.201 -0.491 -2.067 1.00 0.00 N ATOM 361 CA CYS A 25 -6.376 0.300 -1.664 1.00 0.00 C ATOM 362 C CYS A 25 -6.268 0.912 -0.257 1.00 0.00 C ATOM 363 O CYS A 25 -6.600 2.071 -0.015 1.00 0.00 O ATOM 364 CB CYS A 25 -7.591 -0.622 -1.714 1.00 0.00 C ATOM 365 SG CYS A 25 -9.186 0.227 -1.868 1.00 0.00 S ATOM 0 H CYS A 25 -5.450 -1.448 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.457 1.141 -2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.476 -1.305 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.605 -1.230 -0.810 1.00 0.00 H new ATOM 370 N ILE A 26 -5.801 0.100 0.685 1.00 0.00 N ATOM 371 CA ILE A 26 -5.643 0.502 2.096 1.00 0.00 C ATOM 372 C ILE A 26 -4.508 1.530 2.246 1.00 0.00 C ATOM 373 O ILE A 26 -4.656 2.561 2.902 1.00 0.00 O ATOM 374 CB ILE A 26 -5.464 -0.743 3.007 1.00 0.00 C ATOM 375 CG1 ILE A 26 -6.024 -0.611 4.438 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.032 -1.240 3.116 1.00 0.00 C ATOM 377 CD1 ILE A 26 -5.660 0.660 5.216 1.00 0.00 C ATOM 0 H ILE A 26 -5.517 -0.862 0.500 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.555 0.998 2.429 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.069 -1.473 2.469 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.111 -0.675 4.383 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.683 -1.470 5.015 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.998 -2.111 3.770 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.666 -1.515 2.127 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.403 -0.451 3.529 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.117 0.625 6.205 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.577 0.726 5.319 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.027 1.534 4.677 1.00 0.00 H new ATOM 389 N ALA A 27 -3.382 1.275 1.579 1.00 0.00 N ATOM 390 CA ALA A 27 -2.227 2.171 1.551 1.00 0.00 C ATOM 391 C ALA A 27 -2.592 3.557 0.979 1.00 0.00 C ATOM 392 O ALA A 27 -2.342 4.575 1.629 1.00 0.00 O ATOM 393 CB ALA A 27 -1.111 1.472 0.775 1.00 0.00 C ATOM 0 H ALA A 27 -3.245 0.424 1.033 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.878 2.374 2.563 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.234 2.118 0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.852 0.537 1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.450 1.261 -0.239 1.00 0.00 H new ATOM 399 N ARG A 28 -3.265 3.616 -0.184 1.00 0.00 N ATOM 400 CA ARG A 28 -3.766 4.881 -0.765 1.00 0.00 C ATOM 401 C ARG A 28 -4.796 5.609 0.108 1.00 0.00 C ATOM 402 O ARG A 28 -4.859 6.835 0.070 1.00 0.00 O ATOM 403 CB ARG A 28 -4.299 4.676 -2.193 1.00 0.00 C ATOM 404 CG ARG A 28 -5.549 3.788 -2.275 1.00 0.00 C ATOM 405 CD ARG A 28 -6.165 3.725 -3.678 1.00 0.00 C ATOM 406 NE ARG A 28 -5.282 3.061 -4.659 1.00 0.00 N ATOM 407 CZ ARG A 28 -5.582 2.765 -5.913 1.00 0.00 C ATOM 408 NH1 ARG A 28 -6.758 3.011 -6.420 1.00 0.00 N ATOM 409 NH2 ARG A 28 -4.700 2.214 -6.693 1.00 0.00 N ATOM 0 H ARG A 28 -3.478 2.793 -0.748 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.897 5.538 -0.808 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.529 5.649 -2.626 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.512 4.233 -2.803 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.289 2.779 -1.955 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.297 4.162 -1.575 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.114 3.191 -3.630 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.385 4.736 -4.020 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.348 2.805 -4.337 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.481 3.445 -5.845 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.955 2.770 -7.391 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.766 2.006 -6.340 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.942 1.990 -7.658 1.00 0.00 H new ATOM 423 N CYS A 29 -5.567 4.884 0.922 1.00 0.00 N ATOM 424 CA CYS A 29 -6.546 5.458 1.859 1.00 0.00 C ATOM 425 C CYS A 29 -5.897 6.377 2.915 1.00 0.00 C ATOM 426 O CYS A 29 -6.465 7.407 3.285 1.00 0.00 O ATOM 427 CB CYS A 29 -7.327 4.324 2.533 1.00 0.00 C ATOM 428 SG CYS A 29 -8.888 4.832 3.303 1.00 0.00 S ATOM 0 H CYS A 29 -5.531 3.865 0.952 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.225 6.088 1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.538 3.555 1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.694 3.867 3.294 1.00 0.00 H new ATOM 0 HG CYS A 29 -9.464 3.797 3.839 1.00 0.00 H new ATOM 433 N ASN A 30 -4.678 6.045 3.358 1.00 0.00 N ATOM 434 CA ASN A 30 -3.826 6.885 4.205 1.00 0.00 C ATOM 435 C ASN A 30 -3.207 8.103 3.472 1.00 0.00 C ATOM 436 O ASN A 30 -2.617 8.975 4.114 1.00 0.00 O ATOM 437 CB ASN A 30 -2.739 5.982 4.816 1.00 0.00 C ATOM 438 CG ASN A 30 -3.206 5.310 6.094 1.00 0.00 C ATOM 439 OD1 ASN A 30 -3.285 5.922 7.150 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.533 4.038 6.052 1.00 0.00 N ATOM 0 H ASN A 30 -4.243 5.152 3.127 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.449 7.329 4.982 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.451 5.221 4.091 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.849 6.576 5.024 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.851 3.565 6.898 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.469 3.524 5.174 1.00 0.00 H new ATOM 447 N GLY A 31 -3.341 8.188 2.144 1.00 0.00 N ATOM 448 CA GLY A 31 -2.934 9.315 1.293 1.00 0.00 C ATOM 449 C GLY A 31 -1.574 9.155 0.596 1.00 0.00 C ATOM 450 O GLY A 31 -1.264 9.929 -0.313 1.00 0.00 O ATOM 0 H GLY A 31 -3.759 7.431 1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.698 9.468 0.531 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.907 10.218 1.903 1.00 0.00 H new ATOM 454 N VAL A 32 -0.762 8.164 0.983 1.00 0.00 N ATOM 455 CA VAL A 32 0.522 7.829 0.359 1.00 0.00 C ATOM 456 C VAL A 32 0.337 7.005 -0.922 1.00 0.00 C ATOM 457 O VAL A 32 -0.516 6.119 -0.988 1.00 0.00 O ATOM 458 CB VAL A 32 1.418 7.069 1.357 1.00 0.00 C ATOM 459 CG1 VAL A 32 1.966 8.029 2.418 1.00 0.00 C ATOM 460 CG2 VAL A 32 0.753 5.878 2.065 1.00 0.00 C ATOM 0 H VAL A 32 -0.990 7.552 1.767 1.00 0.00 H new ATOM 0 HA VAL A 32 1.007 8.765 0.081 1.00 0.00 H new ATOM 0 HB VAL A 32 2.215 6.650 0.743 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.597 7.478 3.116 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.555 8.808 1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.137 8.484 2.960 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.468 5.413 2.744 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.111 6.227 2.631 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.430 5.148 1.323 1.00 0.00 H new ATOM 470 N SER A 33 1.153 7.278 -1.946 1.00 0.00 N ATOM 471 CA SER A 33 1.221 6.448 -3.160 1.00 0.00 C ATOM 472 C SER A 33 2.039 5.166 -2.937 1.00 0.00 C ATOM 473 O SER A 33 2.660 4.965 -1.888 1.00 0.00 O ATOM 474 CB SER A 33 1.786 7.259 -4.332 1.00 0.00 C ATOM 475 OG SER A 33 1.524 6.619 -5.573 1.00 0.00 O ATOM 0 H SER A 33 1.785 8.079 -1.959 1.00 0.00 H new ATOM 0 HA SER A 33 0.204 6.140 -3.404 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.345 8.256 -4.334 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.861 7.386 -4.205 1.00 0.00 H new ATOM 0 HG SER A 33 1.893 7.158 -6.303 1.00 0.00 H new ATOM 481 N ILE A 34 2.043 4.295 -3.945 1.00 0.00 N ATOM 482 CA ILE A 34 2.670 2.966 -3.938 1.00 0.00 C ATOM 483 C ILE A 34 4.027 3.020 -4.634 1.00 0.00 C ATOM 484 O ILE A 34 4.114 3.239 -5.845 1.00 0.00 O ATOM 485 CB ILE A 34 1.740 1.901 -4.567 1.00 0.00 C ATOM 486 CG1 ILE A 34 0.335 1.902 -3.937 1.00 0.00 C ATOM 487 CG2 ILE A 34 2.316 0.478 -4.437 1.00 0.00 C ATOM 488 CD1 ILE A 34 0.376 1.836 -2.408 1.00 0.00 C ATOM 0 H ILE A 34 1.588 4.503 -4.834 1.00 0.00 H new ATOM 0 HA ILE A 34 2.835 2.666 -2.903 1.00 0.00 H new ATOM 0 HB ILE A 34 1.667 2.176 -5.619 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.196 2.803 -4.244 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.231 1.052 -4.319 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.629 -0.236 -4.892 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.280 0.428 -4.944 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.447 0.233 -3.383 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.641 1.839 -2.016 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.882 0.922 -2.097 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.917 2.700 -2.021 1.00 0.00 H new ATOM 500 N LYS A 35 5.095 2.821 -3.856 1.00 0.00 N ATOM 501 CA LYS A 35 6.465 2.688 -4.375 1.00 0.00 C ATOM 502 C LYS A 35 6.623 1.415 -5.217 1.00 0.00 C ATOM 503 O LYS A 35 7.292 1.446 -6.252 1.00 0.00 O ATOM 504 CB LYS A 35 7.478 2.716 -3.217 1.00 0.00 C ATOM 505 CG LYS A 35 8.879 3.090 -3.725 1.00 0.00 C ATOM 506 CD LYS A 35 9.944 2.982 -2.628 1.00 0.00 C ATOM 507 CE LYS A 35 11.289 3.466 -3.186 1.00 0.00 C ATOM 508 NZ LYS A 35 12.404 3.230 -2.231 1.00 0.00 N ATOM 0 H LYS A 35 5.036 2.747 -2.840 1.00 0.00 H new ATOM 0 HA LYS A 35 6.665 3.536 -5.030 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.156 3.435 -2.464 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.511 1.740 -2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.148 2.437 -4.555 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.862 4.108 -4.113 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.657 3.582 -1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.028 1.951 -2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.499 2.951 -4.124 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.226 4.530 -3.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.295 3.571 -2.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.217 3.742 -1.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.482 2.212 -2.033 1.00 0.00 H new ATOM 522 N SER A 36 5.990 0.315 -4.797 1.00 0.00 N ATOM 523 CA SER A 36 6.015 -0.977 -5.512 1.00 0.00 C ATOM 524 C SER A 36 4.988 -1.974 -4.977 1.00 0.00 C ATOM 525 O SER A 36 4.554 -1.892 -3.829 1.00 0.00 O ATOM 526 CB SER A 36 7.406 -1.634 -5.447 1.00 0.00 C ATOM 527 OG SER A 36 7.985 -1.568 -4.149 1.00 0.00 O ATOM 0 H SER A 36 5.437 0.291 -3.940 1.00 0.00 H new ATOM 0 HA SER A 36 5.762 -0.736 -6.545 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.325 -2.677 -5.751 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.068 -1.144 -6.161 1.00 0.00 H new ATOM 0 HG SER A 36 8.865 -2.000 -4.161 1.00 0.00 H new ATOM 533 N GLU A 37 4.601 -2.940 -5.808 1.00 0.00 N ATOM 534 CA GLU A 37 3.751 -4.057 -5.425 1.00 0.00 C ATOM 535 C GLU A 37 4.559 -5.175 -4.750 1.00 0.00 C ATOM 536 O GLU A 37 5.759 -5.353 -4.980 1.00 0.00 O ATOM 537 CB GLU A 37 3.030 -4.536 -6.684 1.00 0.00 C ATOM 538 CG GLU A 37 2.010 -5.639 -6.439 1.00 0.00 C ATOM 539 CD GLU A 37 1.254 -6.066 -7.712 1.00 0.00 C ATOM 540 OE1 GLU A 37 0.747 -5.203 -8.467 1.00 0.00 O ATOM 541 OE2 GLU A 37 1.148 -7.291 -7.962 1.00 0.00 O ATOM 0 H GLU A 37 4.879 -2.965 -6.789 1.00 0.00 H new ATOM 0 HA GLU A 37 3.018 -3.743 -4.682 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.526 -3.687 -7.145 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.771 -4.894 -7.399 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.518 -6.507 -6.019 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.290 -5.299 -5.694 1.00 0.00 H new ATOM 548 N GLY A 38 3.867 -5.941 -3.911 1.00 0.00 N ATOM 549 CA GLY A 38 4.430 -6.903 -2.966 1.00 0.00 C ATOM 550 C GLY A 38 4.954 -6.212 -1.701 1.00 0.00 C ATOM 551 O GLY A 38 5.367 -5.048 -1.727 1.00 0.00 O ATOM 0 H GLY A 38 2.848 -5.907 -3.869 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.669 -7.634 -2.693 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.242 -7.451 -3.444 1.00 0.00 H new ATOM 555 N SER A 39 4.984 -6.942 -0.586 1.00 0.00 N ATOM 556 CA SER A 39 5.693 -6.526 0.632 1.00 0.00 C ATOM 557 C SER A 39 7.166 -6.251 0.315 1.00 0.00 C ATOM 558 O SER A 39 7.836 -7.086 -0.305 1.00 0.00 O ATOM 559 CB SER A 39 5.639 -7.615 1.704 1.00 0.00 C ATOM 560 OG SER A 39 4.333 -8.149 1.855 1.00 0.00 O ATOM 0 H SER A 39 4.516 -7.844 -0.498 1.00 0.00 H new ATOM 0 HA SER A 39 5.203 -5.625 1.002 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.330 -8.416 1.442 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.975 -7.203 2.656 1.00 0.00 H new ATOM 0 HG SER A 39 4.341 -8.842 2.547 1.00 0.00 H new ATOM 566 N CYS A 40 7.676 -5.083 0.702 1.00 0.00 N ATOM 567 CA CYS A 40 9.055 -4.708 0.375 1.00 0.00 C ATOM 568 C CYS A 40 10.106 -5.496 1.191 1.00 0.00 C ATOM 569 O CYS A 40 9.817 -5.956 2.301 1.00 0.00 O ATOM 570 CB CYS A 40 9.277 -3.189 0.451 1.00 0.00 C ATOM 571 SG CYS A 40 8.259 -2.194 1.570 1.00 0.00 S ATOM 0 H CYS A 40 7.162 -4.384 1.238 1.00 0.00 H new ATOM 0 HA CYS A 40 9.206 -4.998 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.319 -3.025 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.144 -2.789 -0.554 1.00 0.00 H new ATOM 576 N PRO A 41 11.332 -5.647 0.652 1.00 0.00 N ATOM 577 CA PRO A 41 12.415 -6.392 1.296 1.00 0.00 C ATOM 578 C PRO A 41 12.950 -5.669 2.544 1.00 0.00 C ATOM 579 O PRO A 41 13.275 -4.479 2.500 1.00 0.00 O ATOM 580 CB PRO A 41 13.491 -6.556 0.215 1.00 0.00 C ATOM 581 CG PRO A 41 13.259 -5.369 -0.720 1.00 0.00 C ATOM 582 CD PRO A 41 11.745 -5.177 -0.666 1.00 0.00 C ATOM 0 HA PRO A 41 12.072 -7.358 1.665 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.493 -6.537 0.643 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.387 -7.505 -0.311 1.00 0.00 H new ATOM 0 HG2 PRO A 41 13.791 -4.479 -0.382 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.603 -5.580 -1.733 1.00 0.00 H new ATOM 0 HD2 PRO A 41 11.478 -4.130 -0.809 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.251 -5.743 -1.456 1.00 0.00 H new ATOM 590 N THR A 42 13.072 -6.402 3.655 1.00 0.00 N ATOM 591 CA THR A 42 13.458 -5.876 4.986 1.00 0.00 C ATOM 592 C THR A 42 14.916 -6.192 5.369 1.00 0.00 C ATOM 593 O THR A 42 15.390 -5.796 6.435 1.00 0.00 O ATOM 594 CB THR A 42 12.495 -6.380 6.090 1.00 0.00 C ATOM 595 OG1 THR A 42 11.195 -6.631 5.584 1.00 0.00 O ATOM 596 CG2 THR A 42 12.305 -5.358 7.216 1.00 0.00 C ATOM 0 H THR A 42 12.902 -7.408 3.663 1.00 0.00 H new ATOM 0 HA THR A 42 13.379 -4.792 4.908 1.00 0.00 H new ATOM 0 HB THR A 42 12.964 -7.290 6.464 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.617 -6.949 6.309 1.00 0.00 H new ATOM 0 HG21 THR A 42 11.621 -5.762 7.963 1.00 0.00 H new ATOM 0 HG22 THR A 42 13.267 -5.147 7.682 1.00 0.00 H new ATOM 0 HG23 THR A 42 11.891 -4.437 6.805 1.00 0.00 H new ATOM 604 N GLY A 43 15.651 -6.900 4.503 1.00 0.00 N ATOM 605 CA GLY A 43 17.028 -7.358 4.748 1.00 0.00 C ATOM 606 C GLY A 43 18.121 -6.297 4.537 1.00 0.00 C ATOM 607 O GLY A 43 19.236 -6.463 5.042 1.00 0.00 O ATOM 0 H GLY A 43 15.297 -7.179 3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 43 17.094 -7.725 5.772 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.234 -8.204 4.092 1.00 0.00 H new ATOM 611 N ILE A 44 17.817 -5.215 3.804 1.00 0.00 N ATOM 612 CA ILE A 44 18.687 -4.041 3.579 1.00 0.00 C ATOM 613 C ILE A 44 18.592 -3.060 4.760 1.00 0.00 C ATOM 614 O ILE A 44 19.634 -2.800 5.405 1.00 0.00 O ATOM 615 CB ILE A 44 18.354 -3.369 2.227 1.00 0.00 C ATOM 616 CG1 ILE A 44 18.407 -4.340 1.019 1.00 0.00 C ATOM 617 CG2 ILE A 44 19.289 -2.172 1.977 1.00 0.00 C ATOM 618 CD1 ILE A 44 19.750 -5.053 0.795 1.00 0.00 C ATOM 619 OXT ILE A 44 17.477 -2.567 5.052 1.00 0.00 O ATOM 0 H ILE A 44 16.919 -5.127 3.329 1.00 0.00 H new ATOM 0 HA ILE A 44 19.723 -4.374 3.525 1.00 0.00 H new ATOM 0 HB ILE A 44 17.322 -3.028 2.308 1.00 0.00 H new ATOM 0 HG12 ILE A 44 17.633 -5.096 1.150 1.00 0.00 H new ATOM 0 HG13 ILE A 44 18.158 -3.782 0.117 1.00 0.00 H new ATOM 0 HG21 ILE A 44 19.041 -1.710 1.021 1.00 0.00 H new ATOM 0 HG22 ILE A 44 19.166 -1.441 2.776 1.00 0.00 H new ATOM 0 HG23 ILE A 44 20.323 -2.516 1.956 1.00 0.00 H new ATOM 0 HD11 ILE A 44 19.675 -5.706 -0.074 1.00 0.00 H new ATOM 0 HD12 ILE A 44 20.531 -4.312 0.625 1.00 0.00 H new ATOM 0 HD13 ILE A 44 19.998 -5.647 1.675 1.00 0.00 H new TER 631 ILE A 44