USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=14 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 Set 1.1: A 20 THR OG1 : rot 5:sc= 0.013 USER MOD Set 1.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -179:sc= 0 (180deg=-9.58e-05) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0257) USER MOD Single : A 2 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0126) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -134:sc=-0.000147 (180deg=-0.681) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 80:sc= 0.276 USER MOD Single : A 30 ASN : amide:sc= 0.262 X(o=0.26,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0784 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 42 THR OG1 : rot 180:sc= 0.00189 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.270 3.547 7.843 1.00 0.00 N ATOM 2 CA LYS A 1 -20.543 3.857 7.131 1.00 0.00 C ATOM 3 C LYS A 1 -20.270 4.618 5.820 1.00 0.00 C ATOM 4 O LYS A 1 -20.334 5.849 5.786 1.00 0.00 O ATOM 5 CB LYS A 1 -21.526 4.646 8.035 1.00 0.00 C ATOM 6 CG LYS A 1 -22.125 3.868 9.222 1.00 0.00 C ATOM 7 CD LYS A 1 -23.106 2.764 8.787 1.00 0.00 C ATOM 8 CE LYS A 1 -23.874 2.164 9.975 1.00 0.00 C ATOM 9 NZ LYS A 1 -24.884 3.106 10.530 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.479 3.019 8.714 1.00 0.00 H new ATOM 0 H2 LYS A 1 -18.659 2.972 7.228 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.782 4.433 8.084 1.00 0.00 H new ATOM 0 HA LYS A 1 -21.017 2.908 6.881 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -21.007 5.521 8.425 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -22.345 5.011 7.415 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -21.317 3.420 9.800 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -22.641 4.565 9.882 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -23.816 3.174 8.069 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -22.556 1.973 8.276 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.371 1.248 9.657 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -23.168 1.888 10.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -25.467 2.613 11.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -24.400 3.909 10.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -25.492 3.455 9.762 1.00 0.00 H new ATOM 25 N LYS A 2 -19.956 3.899 4.729 1.00 0.00 N ATOM 26 CA LYS A 2 -19.786 4.422 3.352 1.00 0.00 C ATOM 27 C LYS A 2 -20.326 3.420 2.318 1.00 0.00 C ATOM 28 O LYS A 2 -20.433 2.226 2.603 1.00 0.00 O ATOM 29 CB LYS A 2 -18.297 4.721 3.057 1.00 0.00 C ATOM 30 CG LYS A 2 -17.704 5.842 3.931 1.00 0.00 C ATOM 31 CD LYS A 2 -16.259 6.210 3.548 1.00 0.00 C ATOM 32 CE LYS A 2 -16.119 6.920 2.193 1.00 0.00 C ATOM 33 NZ LYS A 2 -16.739 8.273 2.193 1.00 0.00 N ATOM 0 H LYS A 2 -19.806 2.891 4.779 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.354 5.349 3.277 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.717 3.811 3.207 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -18.192 4.997 2.008 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -18.332 6.729 3.848 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.728 5.531 4.975 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.843 6.852 4.325 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.658 5.301 3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.062 7.008 1.940 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.583 6.311 1.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.559 8.737 1.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.765 8.185 2.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.327 8.844 2.958 1.00 0.00 H new ATOM 47 N VAL A 3 -20.628 3.894 1.106 1.00 0.00 N ATOM 48 CA VAL A 3 -21.024 3.066 -0.048 1.00 0.00 C ATOM 49 C VAL A 3 -19.846 2.312 -0.685 1.00 0.00 C ATOM 50 O VAL A 3 -20.031 1.227 -1.237 1.00 0.00 O ATOM 51 CB VAL A 3 -21.746 3.918 -1.112 1.00 0.00 C ATOM 52 CG1 VAL A 3 -23.109 4.397 -0.599 1.00 0.00 C ATOM 53 CG2 VAL A 3 -20.952 5.141 -1.594 1.00 0.00 C ATOM 0 H VAL A 3 -20.605 4.890 0.889 1.00 0.00 H new ATOM 0 HA VAL A 3 -21.709 2.313 0.341 1.00 0.00 H new ATOM 0 HB VAL A 3 -21.861 3.250 -1.965 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -23.597 4.995 -1.368 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -23.732 3.535 -0.360 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -22.969 5.002 0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -21.534 5.682 -2.340 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -20.746 5.798 -0.749 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -20.011 4.813 -2.036 1.00 0.00 H new ATOM 63 N CYS A 4 -18.634 2.863 -0.582 1.00 0.00 N ATOM 64 CA CYS A 4 -17.386 2.228 -1.012 1.00 0.00 C ATOM 65 C CYS A 4 -16.843 1.257 0.055 1.00 0.00 C ATOM 66 O CYS A 4 -17.043 1.458 1.257 1.00 0.00 O ATOM 67 CB CYS A 4 -16.346 3.320 -1.302 1.00 0.00 C ATOM 68 SG CYS A 4 -16.823 4.506 -2.590 1.00 0.00 S ATOM 0 H CYS A 4 -18.490 3.791 -0.185 1.00 0.00 H new ATOM 0 HA CYS A 4 -17.586 1.647 -1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -16.148 3.867 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -15.411 2.842 -1.596 1.00 0.00 H new ATOM 0 HG CYS A 4 -15.874 5.380 -2.748 1.00 0.00 H new ATOM 73 N ALA A 5 -16.098 0.241 -0.386 1.00 0.00 N ATOM 74 CA ALA A 5 -15.372 -0.705 0.462 1.00 0.00 C ATOM 75 C ALA A 5 -14.069 -1.155 -0.224 1.00 0.00 C ATOM 76 O ALA A 5 -14.074 -1.536 -1.399 1.00 0.00 O ATOM 77 CB ALA A 5 -16.287 -1.900 0.765 1.00 0.00 C ATOM 0 H ALA A 5 -15.980 0.048 -1.381 1.00 0.00 H new ATOM 0 HA ALA A 5 -15.093 -0.224 1.400 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -15.757 -2.613 1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -17.181 -1.552 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -16.573 -2.385 -0.168 1.00 0.00 H new ATOM 83 N CYS A 6 -12.950 -1.120 0.503 1.00 0.00 N ATOM 84 CA CYS A 6 -11.671 -1.657 0.069 1.00 0.00 C ATOM 85 C CYS A 6 -11.718 -3.194 -0.115 1.00 0.00 C ATOM 86 O CYS A 6 -12.525 -3.874 0.532 1.00 0.00 O ATOM 87 CB CYS A 6 -10.633 -1.255 1.124 1.00 0.00 C ATOM 88 SG CYS A 6 -10.069 0.472 1.062 1.00 0.00 S ATOM 0 H CYS A 6 -12.914 -0.705 1.434 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.408 -1.251 -0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.054 -1.445 2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.764 -1.905 1.018 1.00 0.00 H new ATOM 93 N PRO A 7 -10.844 -3.762 -0.967 1.00 0.00 N ATOM 94 CA PRO A 7 -10.786 -5.197 -1.218 1.00 0.00 C ATOM 95 C PRO A 7 -10.134 -5.948 -0.045 1.00 0.00 C ATOM 96 O PRO A 7 -9.309 -5.401 0.694 1.00 0.00 O ATOM 97 CB PRO A 7 -9.982 -5.336 -2.516 1.00 0.00 C ATOM 98 CG PRO A 7 -9.031 -4.141 -2.482 1.00 0.00 C ATOM 99 CD PRO A 7 -9.826 -3.067 -1.739 1.00 0.00 C ATOM 0 HA PRO A 7 -11.778 -5.639 -1.314 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.438 -6.280 -2.551 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.629 -5.308 -3.393 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.103 -4.382 -1.964 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.760 -3.816 -3.487 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.175 -2.485 -1.086 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.282 -2.368 -2.440 1.00 0.00 H new ATOM 107 N LYS A 8 -10.478 -7.235 0.090 1.00 0.00 N ATOM 108 CA LYS A 8 -10.009 -8.171 1.123 1.00 0.00 C ATOM 109 C LYS A 8 -8.968 -9.189 0.624 1.00 0.00 C ATOM 110 O LYS A 8 -8.568 -10.091 1.362 1.00 0.00 O ATOM 111 CB LYS A 8 -11.246 -8.823 1.768 1.00 0.00 C ATOM 112 CG LYS A 8 -12.193 -9.541 0.787 1.00 0.00 C ATOM 113 CD LYS A 8 -13.342 -10.230 1.543 1.00 0.00 C ATOM 114 CE LYS A 8 -14.375 -10.859 0.597 1.00 0.00 C ATOM 115 NZ LYS A 8 -15.243 -9.842 -0.058 1.00 0.00 N ATOM 0 H LYS A 8 -11.130 -7.678 -0.557 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.455 -7.614 1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.910 -9.541 2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.810 -8.053 2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.599 -8.823 0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.636 -10.280 0.211 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.933 -11.003 2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.838 -9.502 2.185 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.857 -11.437 -0.168 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.998 -11.557 1.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.922 -10.318 -0.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.759 -9.307 0.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.654 -9.190 -0.615 1.00 0.00 H new ATOM 129 N ILE A 9 -8.532 -9.043 -0.627 1.00 0.00 N ATOM 130 CA ILE A 9 -7.529 -9.887 -1.295 1.00 0.00 C ATOM 131 C ILE A 9 -6.138 -9.636 -0.688 1.00 0.00 C ATOM 132 O ILE A 9 -5.767 -8.507 -0.357 1.00 0.00 O ATOM 133 CB ILE A 9 -7.501 -9.651 -2.828 1.00 0.00 C ATOM 134 CG1 ILE A 9 -8.913 -9.491 -3.451 1.00 0.00 C ATOM 135 CG2 ILE A 9 -6.774 -10.821 -3.523 1.00 0.00 C ATOM 136 CD1 ILE A 9 -8.921 -9.083 -4.929 1.00 0.00 C ATOM 0 H ILE A 9 -8.881 -8.301 -1.234 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.811 -10.927 -1.132 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.970 -8.712 -2.986 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.450 -10.434 -3.346 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.464 -8.744 -2.879 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.757 -10.651 -4.599 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.752 -10.887 -3.150 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.299 -11.753 -3.311 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.950 -8.996 -5.277 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.416 -8.124 -5.044 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.402 -9.839 -5.518 1.00 0.00 H new ATOM 148 N LEU A 10 -5.357 -10.707 -0.580 1.00 0.00 N ATOM 149 CA LEU A 10 -3.988 -10.740 -0.058 1.00 0.00 C ATOM 150 C LEU A 10 -2.989 -10.285 -1.145 1.00 0.00 C ATOM 151 O LEU A 10 -2.291 -11.102 -1.752 1.00 0.00 O ATOM 152 CB LEU A 10 -3.739 -12.162 0.504 1.00 0.00 C ATOM 153 CG LEU A 10 -2.670 -12.248 1.611 1.00 0.00 C ATOM 154 CD1 LEU A 10 -2.724 -13.624 2.278 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.240 -12.045 1.113 1.00 0.00 C ATOM 0 H LEU A 10 -5.678 -11.630 -0.871 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.839 -10.035 0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.679 -12.551 0.896 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.443 -12.814 -0.318 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.906 -11.440 2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.966 -13.679 3.060 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.710 -13.777 2.717 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.534 -14.397 1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.548 -12.120 1.952 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.000 -12.810 0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.150 -11.059 0.656 1.00 0.00 H new ATOM 167 N LYS A 11 -2.937 -8.972 -1.417 1.00 0.00 N ATOM 168 CA LYS A 11 -2.042 -8.339 -2.403 1.00 0.00 C ATOM 169 C LYS A 11 -1.356 -7.089 -1.822 1.00 0.00 C ATOM 170 O LYS A 11 -1.661 -5.974 -2.255 1.00 0.00 O ATOM 171 CB LYS A 11 -2.829 -8.019 -3.692 1.00 0.00 C ATOM 172 CG LYS A 11 -3.193 -9.262 -4.516 1.00 0.00 C ATOM 173 CD LYS A 11 -3.970 -8.941 -5.805 1.00 0.00 C ATOM 174 CE LYS A 11 -3.140 -8.237 -6.894 1.00 0.00 C ATOM 175 NZ LYS A 11 -3.171 -6.752 -6.786 1.00 0.00 N ATOM 0 H LYS A 11 -3.536 -8.297 -0.942 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.245 -9.039 -2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.744 -7.489 -3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.237 -7.344 -4.311 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.279 -9.796 -4.776 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.790 -9.934 -3.900 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.369 -9.869 -6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.823 -8.311 -5.552 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.107 -8.578 -6.832 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.514 -8.532 -7.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.339 -6.339 -7.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.935 -6.467 -6.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.260 -6.412 -6.416 1.00 0.00 H new ATOM 189 N PRO A 12 -0.445 -7.246 -0.842 1.00 0.00 N ATOM 190 CA PRO A 12 0.209 -6.123 -0.176 1.00 0.00 C ATOM 191 C PRO A 12 1.150 -5.354 -1.109 1.00 0.00 C ATOM 192 O PRO A 12 1.504 -5.810 -2.199 1.00 0.00 O ATOM 193 CB PRO A 12 0.928 -6.722 1.037 1.00 0.00 C ATOM 194 CG PRO A 12 1.177 -8.172 0.644 1.00 0.00 C ATOM 195 CD PRO A 12 -0.003 -8.505 -0.267 1.00 0.00 C ATOM 0 HA PRO A 12 -0.517 -5.372 0.136 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.862 -6.200 1.245 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.317 -6.652 1.937 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.129 -8.289 0.126 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.206 -8.825 1.517 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.294 -9.205 -1.048 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.807 -8.978 0.296 1.00 0.00 H new ATOM 203 N VAL A 13 1.550 -4.164 -0.666 1.00 0.00 N ATOM 204 CA VAL A 13 2.367 -3.194 -1.412 1.00 0.00 C ATOM 205 C VAL A 13 3.345 -2.484 -0.481 1.00 0.00 C ATOM 206 O VAL A 13 3.040 -2.280 0.697 1.00 0.00 O ATOM 207 CB VAL A 13 1.486 -2.141 -2.120 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.568 -2.771 -3.171 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.616 -1.325 -1.151 1.00 0.00 C ATOM 0 H VAL A 13 1.305 -3.829 0.266 1.00 0.00 H new ATOM 0 HA VAL A 13 2.922 -3.752 -2.166 1.00 0.00 H new ATOM 0 HB VAL A 13 2.197 -1.469 -2.601 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.033 -1.993 -3.643 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.172 -3.272 -3.928 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.089 -3.497 -2.692 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.023 -0.604 -1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.049 -1.995 -0.606 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.256 -0.796 -0.445 1.00 0.00 H new ATOM 219 N CYS A 14 4.481 -2.038 -1.018 1.00 0.00 N ATOM 220 CA CYS A 14 5.383 -1.115 -0.338 1.00 0.00 C ATOM 221 C CYS A 14 4.980 0.323 -0.700 1.00 0.00 C ATOM 222 O CYS A 14 5.001 0.679 -1.879 1.00 0.00 O ATOM 223 CB CYS A 14 6.839 -1.397 -0.739 1.00 0.00 C ATOM 224 SG CYS A 14 8.023 -0.630 0.397 1.00 0.00 S ATOM 0 H CYS A 14 4.802 -2.312 -1.947 1.00 0.00 H new ATOM 0 HA CYS A 14 5.308 -1.249 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.006 -2.474 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.014 -1.026 -1.749 1.00 0.00 H new ATOM 229 N GLY A 15 4.582 1.151 0.269 1.00 0.00 N ATOM 230 CA GLY A 15 4.334 2.586 0.046 1.00 0.00 C ATOM 231 C GLY A 15 5.629 3.401 -0.080 1.00 0.00 C ATOM 232 O GLY A 15 6.701 2.927 0.307 1.00 0.00 O ATOM 0 H GLY A 15 4.421 0.851 1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.742 2.711 -0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.741 2.980 0.871 1.00 0.00 H new ATOM 236 N SER A 16 5.560 4.641 -0.580 1.00 0.00 N ATOM 237 CA SER A 16 6.763 5.489 -0.748 1.00 0.00 C ATOM 238 C SER A 16 7.423 5.932 0.572 1.00 0.00 C ATOM 239 O SER A 16 8.600 6.297 0.583 1.00 0.00 O ATOM 240 CB SER A 16 6.476 6.692 -1.652 1.00 0.00 C ATOM 241 OG SER A 16 5.632 7.631 -1.015 1.00 0.00 O ATOM 0 H SER A 16 4.691 5.085 -0.876 1.00 0.00 H new ATOM 0 HA SER A 16 7.496 4.847 -1.236 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.414 7.173 -1.927 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.010 6.351 -2.576 1.00 0.00 H new ATOM 0 HG SER A 16 5.470 8.387 -1.618 1.00 0.00 H new ATOM 247 N ASP A 17 6.718 5.816 1.705 1.00 0.00 N ATOM 248 CA ASP A 17 7.271 5.935 3.067 1.00 0.00 C ATOM 249 C ASP A 17 8.122 4.720 3.511 1.00 0.00 C ATOM 250 O ASP A 17 8.776 4.770 4.555 1.00 0.00 O ATOM 251 CB ASP A 17 6.118 6.174 4.064 1.00 0.00 C ATOM 252 CG ASP A 17 5.911 7.673 4.334 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.727 8.270 5.078 1.00 0.00 O ATOM 254 OD2 ASP A 17 4.931 8.261 3.819 1.00 0.00 O ATOM 0 H ASP A 17 5.715 5.631 1.702 1.00 0.00 H new ATOM 0 HA ASP A 17 7.955 6.784 3.056 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.198 5.744 3.668 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.333 5.660 5.001 1.00 0.00 H new ATOM 259 N GLY A 18 8.129 3.624 2.742 1.00 0.00 N ATOM 260 CA GLY A 18 8.859 2.381 3.030 1.00 0.00 C ATOM 261 C GLY A 18 8.114 1.387 3.935 1.00 0.00 C ATOM 262 O GLY A 18 8.629 0.300 4.205 1.00 0.00 O ATOM 0 H GLY A 18 7.606 3.576 1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.092 1.887 2.087 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.809 2.635 3.500 1.00 0.00 H new ATOM 266 N ARG A 19 6.906 1.732 4.406 1.00 0.00 N ATOM 267 CA ARG A 19 5.969 0.817 5.081 1.00 0.00 C ATOM 268 C ARG A 19 5.342 -0.168 4.089 1.00 0.00 C ATOM 269 O ARG A 19 5.235 0.113 2.894 1.00 0.00 O ATOM 270 CB ARG A 19 4.863 1.634 5.788 1.00 0.00 C ATOM 271 CG ARG A 19 4.960 1.646 7.322 1.00 0.00 C ATOM 272 CD ARG A 19 4.614 0.282 7.943 1.00 0.00 C ATOM 273 NE ARG A 19 4.457 0.369 9.409 1.00 0.00 N ATOM 274 CZ ARG A 19 5.387 0.275 10.344 1.00 0.00 C ATOM 275 NH1 ARG A 19 6.650 0.124 10.061 1.00 0.00 N ATOM 276 NH2 ARG A 19 5.059 0.332 11.602 1.00 0.00 N ATOM 0 H ARG A 19 6.543 2.682 4.326 1.00 0.00 H new ATOM 0 HA ARG A 19 6.526 0.240 5.820 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.901 2.662 5.426 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.892 1.231 5.501 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.970 1.931 7.617 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.286 2.405 7.720 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.692 -0.095 7.501 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.399 -0.436 7.704 1.00 0.00 H new ATOM 0 HE ARG A 19 3.506 0.522 9.744 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.952 0.074 9.088 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.336 0.056 10.812 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.082 0.450 11.869 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.779 0.259 12.321 1.00 0.00 H new ATOM 290 N THR A 20 4.834 -1.276 4.621 1.00 0.00 N ATOM 291 CA THR A 20 3.988 -2.248 3.909 1.00 0.00 C ATOM 292 C THR A 20 2.591 -2.253 4.520 1.00 0.00 C ATOM 293 O THR A 20 2.441 -2.354 5.740 1.00 0.00 O ATOM 294 CB THR A 20 4.599 -3.660 3.935 1.00 0.00 C ATOM 295 OG1 THR A 20 5.826 -3.660 3.235 1.00 0.00 O ATOM 296 CG2 THR A 20 3.719 -4.718 3.265 1.00 0.00 C ATOM 0 H THR A 20 5.002 -1.537 5.593 1.00 0.00 H new ATOM 0 HA THR A 20 3.924 -1.946 2.864 1.00 0.00 H new ATOM 0 HB THR A 20 4.714 -3.911 4.989 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.045 -2.746 2.958 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.211 -5.689 3.320 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.758 -4.769 3.777 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.560 -4.451 2.220 1.00 0.00 H new ATOM 304 N TYR A 21 1.572 -2.164 3.666 1.00 0.00 N ATOM 305 CA TYR A 21 0.157 -2.252 4.016 1.00 0.00 C ATOM 306 C TYR A 21 -0.484 -3.464 3.311 1.00 0.00 C ATOM 307 O TYR A 21 0.108 -4.038 2.394 1.00 0.00 O ATOM 308 CB TYR A 21 -0.535 -0.938 3.636 1.00 0.00 C ATOM 309 CG TYR A 21 0.176 0.348 4.027 1.00 0.00 C ATOM 310 CD1 TYR A 21 1.110 0.933 3.145 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.122 0.980 5.251 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.742 2.143 3.487 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.507 2.194 5.594 1.00 0.00 C ATOM 314 CZ TYR A 21 1.440 2.780 4.709 1.00 0.00 C ATOM 315 OH TYR A 21 2.055 3.951 5.028 1.00 0.00 O ATOM 0 H TYR A 21 1.718 -2.022 2.667 1.00 0.00 H new ATOM 0 HA TYR A 21 0.041 -2.401 5.090 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.681 -0.931 2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.525 -0.931 4.092 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.340 0.451 2.206 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.835 0.533 5.928 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.460 2.585 2.812 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.276 2.676 6.533 1.00 0.00 H new ATOM 0 HH TYR A 21 1.737 4.260 5.902 1.00 0.00 H new ATOM 325 N ALA A 22 -1.693 -3.864 3.719 1.00 0.00 N ATOM 326 CA ALA A 22 -2.280 -5.156 3.324 1.00 0.00 C ATOM 327 C ALA A 22 -2.701 -5.232 1.842 1.00 0.00 C ATOM 328 O ALA A 22 -2.761 -6.323 1.267 1.00 0.00 O ATOM 329 CB ALA A 22 -3.474 -5.435 4.244 1.00 0.00 C ATOM 0 H ALA A 22 -2.292 -3.307 4.329 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.509 -5.918 3.433 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.928 -6.388 3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.134 -5.477 5.279 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.210 -4.639 4.136 1.00 0.00 H new ATOM 335 N ASN A 23 -2.971 -4.081 1.220 1.00 0.00 N ATOM 336 CA ASN A 23 -3.351 -3.913 -0.181 1.00 0.00 C ATOM 337 C ASN A 23 -3.220 -2.446 -0.618 1.00 0.00 C ATOM 338 O ASN A 23 -2.930 -1.562 0.191 1.00 0.00 O ATOM 339 CB ASN A 23 -4.769 -4.456 -0.455 1.00 0.00 C ATOM 340 CG ASN A 23 -5.790 -4.248 0.661 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.783 -4.892 1.698 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.728 -3.348 0.485 1.00 0.00 N ATOM 0 H ASN A 23 -2.927 -3.189 1.713 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.658 -4.503 -0.781 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.149 -3.984 -1.361 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.695 -5.524 -0.659 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.433 -3.198 1.207 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.753 -2.798 -0.374 1.00 0.00 H new ATOM 349 N SER A 24 -3.466 -2.168 -1.902 1.00 0.00 N ATOM 350 CA SER A 24 -3.299 -0.817 -2.444 1.00 0.00 C ATOM 351 C SER A 24 -4.268 0.222 -1.861 1.00 0.00 C ATOM 352 O SER A 24 -3.891 1.375 -1.668 1.00 0.00 O ATOM 353 CB SER A 24 -3.385 -0.799 -3.977 1.00 0.00 C ATOM 354 OG SER A 24 -2.422 -1.662 -4.560 1.00 0.00 O ATOM 0 H SER A 24 -3.781 -2.859 -2.583 1.00 0.00 H new ATOM 0 HA SER A 24 -2.296 -0.524 -2.133 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.384 -1.102 -4.290 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.232 0.217 -4.340 1.00 0.00 H new ATOM 0 HG SER A 24 -2.503 -1.630 -5.536 1.00 0.00 H new ATOM 360 N CYS A 25 -5.502 -0.185 -1.548 1.00 0.00 N ATOM 361 CA CYS A 25 -6.577 0.658 -0.996 1.00 0.00 C ATOM 362 C CYS A 25 -6.235 1.254 0.380 1.00 0.00 C ATOM 363 O CYS A 25 -6.426 2.436 0.656 1.00 0.00 O ATOM 364 CB CYS A 25 -7.831 -0.203 -0.878 1.00 0.00 C ATOM 365 SG CYS A 25 -9.398 0.708 -0.849 1.00 0.00 S ATOM 0 H CYS A 25 -5.796 -1.153 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.724 1.502 -1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.852 -0.902 -1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.759 -0.798 0.033 1.00 0.00 H new ATOM 370 N ILE A 26 -5.705 0.409 1.255 1.00 0.00 N ATOM 371 CA ILE A 26 -5.309 0.799 2.623 1.00 0.00 C ATOM 372 C ILE A 26 -4.083 1.714 2.631 1.00 0.00 C ATOM 373 O ILE A 26 -4.021 2.703 3.365 1.00 0.00 O ATOM 374 CB ILE A 26 -5.108 -0.443 3.520 1.00 0.00 C ATOM 375 CG1 ILE A 26 -4.904 -0.099 5.011 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.062 -1.445 3.033 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.121 0.598 5.634 1.00 0.00 C ATOM 0 H ILE A 26 -5.532 -0.574 1.045 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.129 1.380 3.044 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.063 -0.959 3.427 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.693 -1.014 5.564 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.030 0.545 5.114 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.001 -2.277 3.735 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.347 -1.820 2.050 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.091 -0.954 2.967 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.919 0.815 6.683 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.319 1.529 5.102 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.991 -0.054 5.560 1.00 0.00 H new ATOM 389 N ALA A 27 -3.139 1.403 1.747 1.00 0.00 N ATOM 390 CA ALA A 27 -1.988 2.255 1.441 1.00 0.00 C ATOM 391 C ALA A 27 -2.426 3.677 1.017 1.00 0.00 C ATOM 392 O ALA A 27 -2.035 4.658 1.656 1.00 0.00 O ATOM 393 CB ALA A 27 -1.097 1.567 0.398 1.00 0.00 C ATOM 0 H ALA A 27 -3.151 0.535 1.211 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.395 2.390 2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.242 2.204 0.173 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.745 0.613 0.792 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.670 1.394 -0.513 1.00 0.00 H new ATOM 399 N ARG A 28 -3.293 3.810 -0.002 1.00 0.00 N ATOM 400 CA ARG A 28 -3.823 5.117 -0.451 1.00 0.00 C ATOM 401 C ARG A 28 -4.663 5.854 0.594 1.00 0.00 C ATOM 402 O ARG A 28 -4.602 7.080 0.654 1.00 0.00 O ATOM 403 CB ARG A 28 -4.561 5.003 -1.793 1.00 0.00 C ATOM 404 CG ARG A 28 -5.825 4.135 -1.740 1.00 0.00 C ATOM 405 CD ARG A 28 -6.592 4.130 -3.068 1.00 0.00 C ATOM 406 NE ARG A 28 -5.813 3.517 -4.165 1.00 0.00 N ATOM 407 CZ ARG A 28 -6.129 3.511 -5.449 1.00 0.00 C ATOM 408 NH1 ARG A 28 -7.236 4.038 -5.892 1.00 0.00 N ATOM 409 NH2 ARG A 28 -5.332 2.970 -6.325 1.00 0.00 N ATOM 0 H ARG A 28 -3.648 3.019 -0.539 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.942 5.741 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.833 6.003 -2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.880 4.589 -2.536 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.549 3.113 -1.480 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.479 4.500 -0.948 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.528 3.586 -2.942 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.852 5.153 -3.338 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.944 3.051 -3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.890 4.473 -5.241 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.448 4.016 -6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.455 2.546 -6.023 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.585 2.970 -7.313 1.00 0.00 H new ATOM 423 N CYS A 29 -5.387 5.138 1.456 1.00 0.00 N ATOM 424 CA CYS A 29 -6.152 5.731 2.559 1.00 0.00 C ATOM 425 C CYS A 29 -5.284 6.467 3.607 1.00 0.00 C ATOM 426 O CYS A 29 -5.792 7.340 4.313 1.00 0.00 O ATOM 427 CB CYS A 29 -7.014 4.654 3.227 1.00 0.00 C ATOM 428 SG CYS A 29 -8.506 4.194 2.305 1.00 0.00 S ATOM 0 H CYS A 29 -5.461 4.122 1.409 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.786 6.500 2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.406 3.762 3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.309 5.006 4.216 1.00 0.00 H new ATOM 0 HG CYS A 29 -8.191 3.361 1.358 1.00 0.00 H new ATOM 433 N ASN A 30 -3.976 6.180 3.687 1.00 0.00 N ATOM 434 CA ASN A 30 -3.005 6.942 4.478 1.00 0.00 C ATOM 435 C ASN A 30 -2.507 8.230 3.778 1.00 0.00 C ATOM 436 O ASN A 30 -1.741 8.994 4.368 1.00 0.00 O ATOM 437 CB ASN A 30 -1.847 5.992 4.832 1.00 0.00 C ATOM 438 CG ASN A 30 -2.159 5.146 6.054 1.00 0.00 C ATOM 439 OD1 ASN A 30 -1.871 5.519 7.184 1.00 0.00 O ATOM 440 ND2 ASN A 30 -2.768 3.992 5.888 1.00 0.00 N ATOM 0 H ASN A 30 -3.557 5.393 3.191 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.494 7.304 5.382 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.640 5.340 3.983 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.944 6.574 5.015 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.997 3.415 6.697 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.011 3.674 4.950 1.00 0.00 H new ATOM 447 N GLY A 31 -2.939 8.500 2.538 1.00 0.00 N ATOM 448 CA GLY A 31 -2.574 9.684 1.748 1.00 0.00 C ATOM 449 C GLY A 31 -1.307 9.523 0.895 1.00 0.00 C ATOM 450 O GLY A 31 -0.737 10.526 0.459 1.00 0.00 O ATOM 0 H GLY A 31 -3.575 7.877 2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.407 9.937 1.092 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.435 10.527 2.425 1.00 0.00 H new ATOM 454 N VAL A 32 -0.844 8.285 0.669 1.00 0.00 N ATOM 455 CA VAL A 32 0.437 7.959 0.008 1.00 0.00 C ATOM 456 C VAL A 32 0.239 6.934 -1.113 1.00 0.00 C ATOM 457 O VAL A 32 -0.634 6.070 -1.043 1.00 0.00 O ATOM 458 CB VAL A 32 1.476 7.413 1.013 1.00 0.00 C ATOM 459 CG1 VAL A 32 2.902 7.656 0.512 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.383 8.028 2.419 1.00 0.00 C ATOM 0 H VAL A 32 -1.364 7.453 0.949 1.00 0.00 H new ATOM 0 HA VAL A 32 0.813 8.890 -0.417 1.00 0.00 H new ATOM 0 HB VAL A 32 1.245 6.350 1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.614 7.263 1.237 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.042 7.152 -0.444 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.066 8.726 0.386 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.148 7.589 3.060 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.537 9.105 2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.398 7.827 2.840 1.00 0.00 H new ATOM 470 N SER A 33 1.067 7.010 -2.149 1.00 0.00 N ATOM 471 CA SER A 33 1.111 6.087 -3.281 1.00 0.00 C ATOM 472 C SER A 33 1.974 4.854 -3.005 1.00 0.00 C ATOM 473 O SER A 33 2.875 4.855 -2.158 1.00 0.00 O ATOM 474 CB SER A 33 1.656 6.823 -4.511 1.00 0.00 C ATOM 475 OG SER A 33 2.669 7.769 -4.183 1.00 0.00 O ATOM 0 H SER A 33 1.761 7.753 -2.228 1.00 0.00 H new ATOM 0 HA SER A 33 0.094 5.737 -3.456 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.059 6.095 -5.215 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.836 7.335 -5.015 1.00 0.00 H new ATOM 0 HG SER A 33 2.983 8.208 -5.001 1.00 0.00 H new ATOM 481 N ILE A 34 1.713 3.790 -3.766 1.00 0.00 N ATOM 482 CA ILE A 34 2.490 2.564 -3.799 1.00 0.00 C ATOM 483 C ILE A 34 3.803 2.805 -4.566 1.00 0.00 C ATOM 484 O ILE A 34 3.801 3.291 -5.701 1.00 0.00 O ATOM 485 CB ILE A 34 1.610 1.414 -4.343 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.436 1.291 -5.875 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.217 1.411 -3.677 1.00 0.00 C ATOM 488 CD1 ILE A 34 2.480 0.367 -6.519 1.00 0.00 C ATOM 0 H ILE A 34 0.917 3.765 -4.403 1.00 0.00 H new ATOM 0 HA ILE A 34 2.794 2.253 -2.799 1.00 0.00 H new ATOM 0 HB ILE A 34 2.199 0.539 -4.069 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.438 0.912 -6.094 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.507 2.281 -6.325 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.377 0.591 -4.081 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.329 1.283 -2.600 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.285 2.357 -3.879 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.309 0.319 -7.594 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.479 0.758 -6.328 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.394 -0.632 -6.093 1.00 0.00 H new ATOM 500 N LYS A 35 4.939 2.510 -3.929 1.00 0.00 N ATOM 501 CA LYS A 35 6.275 2.513 -4.546 1.00 0.00 C ATOM 502 C LYS A 35 6.488 1.271 -5.421 1.00 0.00 C ATOM 503 O LYS A 35 7.042 1.378 -6.516 1.00 0.00 O ATOM 504 CB LYS A 35 7.334 2.604 -3.432 1.00 0.00 C ATOM 505 CG LYS A 35 8.722 3.069 -3.900 1.00 0.00 C ATOM 506 CD LYS A 35 8.715 4.513 -4.436 1.00 0.00 C ATOM 507 CE LYS A 35 10.121 5.126 -4.517 1.00 0.00 C ATOM 508 NZ LYS A 35 10.981 4.453 -5.527 1.00 0.00 N ATOM 0 H LYS A 35 4.959 2.255 -2.942 1.00 0.00 H new ATOM 0 HA LYS A 35 6.368 3.377 -5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.976 3.290 -2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.433 1.625 -2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.424 2.997 -3.069 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.082 2.398 -4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.261 4.525 -5.427 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.091 5.132 -3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.038 6.185 -4.763 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.598 5.063 -3.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.918 4.905 -5.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.085 3.448 -5.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.543 4.535 -6.466 1.00 0.00 H new ATOM 522 N SER A 36 6.010 0.115 -4.956 1.00 0.00 N ATOM 523 CA SER A 36 5.962 -1.153 -5.702 1.00 0.00 C ATOM 524 C SER A 36 4.934 -2.135 -5.136 1.00 0.00 C ATOM 525 O SER A 36 4.483 -2.019 -3.994 1.00 0.00 O ATOM 526 CB SER A 36 7.345 -1.825 -5.732 1.00 0.00 C ATOM 527 OG SER A 36 7.912 -1.965 -4.436 1.00 0.00 O ATOM 0 H SER A 36 5.630 0.029 -4.013 1.00 0.00 H new ATOM 0 HA SER A 36 5.654 -0.896 -6.716 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.257 -2.808 -6.195 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.017 -1.237 -6.357 1.00 0.00 H new ATOM 0 HG SER A 36 8.788 -2.398 -4.507 1.00 0.00 H new ATOM 533 N GLU A 37 4.579 -3.136 -5.941 1.00 0.00 N ATOM 534 CA GLU A 37 3.779 -4.289 -5.541 1.00 0.00 C ATOM 535 C GLU A 37 4.578 -5.297 -4.698 1.00 0.00 C ATOM 536 O GLU A 37 5.800 -5.425 -4.826 1.00 0.00 O ATOM 537 CB GLU A 37 3.183 -4.961 -6.788 1.00 0.00 C ATOM 538 CG GLU A 37 4.196 -5.359 -7.875 1.00 0.00 C ATOM 539 CD GLU A 37 3.498 -6.068 -9.052 1.00 0.00 C ATOM 540 OE1 GLU A 37 3.011 -5.378 -9.981 1.00 0.00 O ATOM 541 OE2 GLU A 37 3.434 -7.323 -9.063 1.00 0.00 O ATOM 0 H GLU A 37 4.851 -3.166 -6.924 1.00 0.00 H new ATOM 0 HA GLU A 37 2.972 -3.930 -4.903 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.643 -5.855 -6.475 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.451 -4.284 -7.229 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.713 -4.471 -8.237 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.953 -6.017 -7.448 1.00 0.00 H new ATOM 548 N GLY A 38 3.864 -6.030 -3.844 1.00 0.00 N ATOM 549 CA GLY A 38 4.411 -6.929 -2.832 1.00 0.00 C ATOM 550 C GLY A 38 4.921 -6.181 -1.596 1.00 0.00 C ATOM 551 O GLY A 38 5.194 -4.978 -1.625 1.00 0.00 O ATOM 0 H GLY A 38 2.844 -6.011 -3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.643 -7.641 -2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.228 -7.506 -3.266 1.00 0.00 H new ATOM 555 N SER A 39 5.093 -6.917 -0.500 1.00 0.00 N ATOM 556 CA SER A 39 5.866 -6.457 0.667 1.00 0.00 C ATOM 557 C SER A 39 7.317 -6.154 0.276 1.00 0.00 C ATOM 558 O SER A 39 7.882 -6.808 -0.609 1.00 0.00 O ATOM 559 CB SER A 39 5.848 -7.523 1.760 1.00 0.00 C ATOM 560 OG SER A 39 6.541 -7.099 2.920 1.00 0.00 O ATOM 0 H SER A 39 4.702 -7.853 -0.389 1.00 0.00 H new ATOM 0 HA SER A 39 5.405 -5.543 1.040 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.816 -7.760 2.019 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.300 -8.440 1.381 1.00 0.00 H new ATOM 0 HG SER A 39 6.507 -7.806 3.598 1.00 0.00 H new ATOM 566 N CYS A 40 7.931 -5.179 0.946 1.00 0.00 N ATOM 567 CA CYS A 40 9.299 -4.739 0.666 1.00 0.00 C ATOM 568 C CYS A 40 10.367 -5.293 1.633 1.00 0.00 C ATOM 569 O CYS A 40 10.072 -5.593 2.795 1.00 0.00 O ATOM 570 CB CYS A 40 9.374 -3.214 0.546 1.00 0.00 C ATOM 571 SG CYS A 40 8.386 -2.184 1.652 1.00 0.00 S ATOM 0 H CYS A 40 7.488 -4.666 1.708 1.00 0.00 H new ATOM 0 HA CYS A 40 9.552 -5.178 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.417 -2.927 0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.099 -2.953 -0.476 1.00 0.00 H new ATOM 576 N PRO A 41 11.626 -5.408 1.164 1.00 0.00 N ATOM 577 CA PRO A 41 12.746 -5.929 1.946 1.00 0.00 C ATOM 578 C PRO A 41 13.198 -4.956 3.044 1.00 0.00 C ATOM 579 O PRO A 41 13.591 -3.819 2.776 1.00 0.00 O ATOM 580 CB PRO A 41 13.860 -6.205 0.932 1.00 0.00 C ATOM 581 CG PRO A 41 13.570 -5.224 -0.207 1.00 0.00 C ATOM 582 CD PRO A 41 12.045 -5.126 -0.205 1.00 0.00 C ATOM 0 HA PRO A 41 12.461 -6.833 2.484 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.846 -6.035 1.365 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.838 -7.238 0.585 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.036 -4.254 -0.031 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.948 -5.591 -1.161 1.00 0.00 H new ATOM 0 HD2 PRO A 41 11.717 -4.134 -0.517 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.607 -5.840 -0.902 1.00 0.00 H new ATOM 590 N THR A 42 13.180 -5.423 4.294 1.00 0.00 N ATOM 591 CA THR A 42 13.570 -4.648 5.495 1.00 0.00 C ATOM 592 C THR A 42 15.086 -4.409 5.609 1.00 0.00 C ATOM 593 O THR A 42 15.544 -3.578 6.396 1.00 0.00 O ATOM 594 CB THR A 42 13.054 -5.336 6.780 1.00 0.00 C ATOM 595 OG1 THR A 42 11.806 -5.971 6.566 1.00 0.00 O ATOM 596 CG2 THR A 42 12.836 -4.358 7.937 1.00 0.00 C ATOM 0 H THR A 42 12.887 -6.375 4.515 1.00 0.00 H new ATOM 0 HA THR A 42 13.103 -3.670 5.381 1.00 0.00 H new ATOM 0 HB THR A 42 13.833 -6.054 7.036 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.509 -6.397 7.397 1.00 0.00 H new ATOM 0 HG21 THR A 42 12.474 -4.902 8.810 1.00 0.00 H new ATOM 0 HG22 THR A 42 13.778 -3.867 8.181 1.00 0.00 H new ATOM 0 HG23 THR A 42 12.101 -3.608 7.646 1.00 0.00 H new ATOM 604 N GLY A 43 15.878 -5.112 4.797 1.00 0.00 N ATOM 605 CA GLY A 43 17.348 -5.087 4.777 1.00 0.00 C ATOM 606 C GLY A 43 17.986 -3.940 3.974 1.00 0.00 C ATOM 607 O GLY A 43 19.216 -3.889 3.874 1.00 0.00 O ATOM 0 H GLY A 43 15.495 -5.748 4.098 1.00 0.00 H new ATOM 0 HA2 GLY A 43 17.706 -5.029 5.805 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.703 -6.033 4.369 1.00 0.00 H new ATOM 611 N ILE A 44 17.180 -3.036 3.395 1.00 0.00 N ATOM 612 CA ILE A 44 17.597 -1.888 2.560 1.00 0.00 C ATOM 613 C ILE A 44 17.073 -0.574 3.161 1.00 0.00 C ATOM 614 O ILE A 44 17.910 0.263 3.571 1.00 0.00 O ATOM 615 CB ILE A 44 17.174 -2.092 1.082 1.00 0.00 C ATOM 616 CG1 ILE A 44 17.687 -3.442 0.518 1.00 0.00 C ATOM 617 CG2 ILE A 44 17.718 -0.920 0.241 1.00 0.00 C ATOM 618 CD1 ILE A 44 17.268 -3.728 -0.930 1.00 0.00 C ATOM 619 OXT ILE A 44 15.836 -0.395 3.252 1.00 0.00 O ATOM 0 H ILE A 44 16.167 -3.085 3.499 1.00 0.00 H new ATOM 0 HA ILE A 44 18.685 -1.824 2.557 1.00 0.00 H new ATOM 0 HB ILE A 44 16.085 -2.116 1.032 1.00 0.00 H new ATOM 0 HG12 ILE A 44 18.775 -3.456 0.577 1.00 0.00 H new ATOM 0 HG13 ILE A 44 17.323 -4.249 1.154 1.00 0.00 H new ATOM 0 HG21 ILE A 44 17.426 -1.053 -0.801 1.00 0.00 H new ATOM 0 HG22 ILE A 44 17.308 0.018 0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 44 18.805 -0.895 0.313 1.00 0.00 H new ATOM 0 HD11 ILE A 44 17.670 -4.692 -1.242 1.00 0.00 H new ATOM 0 HD12 ILE A 44 16.180 -3.750 -0.996 1.00 0.00 H new ATOM 0 HD13 ILE A 44 17.655 -2.945 -1.582 1.00 0.00 H new TER 631 ILE A 44