USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=12 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+ -167:sc= 0 (180deg=-0.13) 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=-0.237) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0.0537 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 41:sc= 0.0441 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 1.14 K(o=1.1,f=-3.4!) USER MOD Single : A 24 SER OG : 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 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 45:sc= 0.0632 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -28:sc= 0.0352 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.614 12.045 0.782 1.00 0.00 N ATOM 2 CA LYS A 1 -16.268 10.594 0.711 1.00 0.00 C ATOM 3 C LYS A 1 -15.045 10.372 -0.202 1.00 0.00 C ATOM 4 O LYS A 1 -15.179 9.906 -1.336 1.00 0.00 O ATOM 5 CB LYS A 1 -17.484 9.742 0.260 1.00 0.00 C ATOM 6 CG LYS A 1 -18.678 9.777 1.233 1.00 0.00 C ATOM 7 CD LYS A 1 -19.883 9.023 0.644 1.00 0.00 C ATOM 8 CE LYS A 1 -21.143 9.141 1.514 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.053 8.335 2.762 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.286 12.204 1.559 1.00 0.00 H new ATOM 0 H2 LYS A 1 -15.751 12.600 0.952 1.00 0.00 H new ATOM 0 H3 LYS A 1 -17.046 12.343 -0.116 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.001 10.260 1.713 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.816 10.093 -0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.162 8.708 0.135 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.392 9.328 2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.955 10.811 1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.097 9.411 -0.352 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.625 7.970 0.527 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -21.305 10.187 1.772 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.010 8.817 0.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -21.928 8.449 3.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -20.925 7.332 2.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.243 8.660 3.327 1.00 0.00 H new ATOM 25 N LYS A 2 -13.836 10.723 0.269 1.00 0.00 N ATOM 26 CA LYS A 2 -12.562 10.603 -0.479 1.00 0.00 C ATOM 27 C LYS A 2 -11.826 9.311 -0.099 1.00 0.00 C ATOM 28 O LYS A 2 -11.247 9.222 0.984 1.00 0.00 O ATOM 29 CB LYS A 2 -11.677 11.847 -0.260 1.00 0.00 C ATOM 30 CG LYS A 2 -12.321 13.130 -0.814 1.00 0.00 C ATOM 31 CD LYS A 2 -11.355 14.320 -0.965 1.00 0.00 C ATOM 32 CE LYS A 2 -10.860 14.938 0.354 1.00 0.00 C ATOM 33 NZ LYS A 2 -9.692 14.222 0.935 1.00 0.00 N ATOM 0 H LYS A 2 -13.709 11.109 1.205 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.793 10.549 -1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.486 11.971 0.806 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.711 11.692 -0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.759 12.909 -1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.138 13.424 -0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.489 13.993 -1.541 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.850 15.097 -1.547 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.590 15.980 0.181 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.676 14.936 1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.151 14.873 1.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.026 13.418 1.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.082 13.873 0.168 1.00 0.00 H new ATOM 47 N VAL A 3 -11.873 8.309 -0.980 1.00 0.00 N ATOM 48 CA VAL A 3 -11.257 6.974 -0.808 1.00 0.00 C ATOM 49 C VAL A 3 -10.419 6.618 -2.045 1.00 0.00 C ATOM 50 O VAL A 3 -10.807 6.919 -3.176 1.00 0.00 O ATOM 51 CB VAL A 3 -12.336 5.900 -0.533 1.00 0.00 C ATOM 52 CG1 VAL A 3 -11.715 4.528 -0.237 1.00 0.00 C ATOM 53 CG2 VAL A 3 -13.213 6.268 0.674 1.00 0.00 C ATOM 0 H VAL A 3 -12.359 8.401 -1.872 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.596 7.002 0.058 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.938 5.855 -1.440 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.507 3.803 -0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.122 4.205 -1.093 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.074 4.601 0.642 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.958 5.488 0.834 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.589 6.361 1.563 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.715 7.216 0.483 1.00 0.00 H new ATOM 63 N CYS A 4 -9.253 5.998 -1.835 1.00 0.00 N ATOM 64 CA CYS A 4 -8.280 5.684 -2.887 1.00 0.00 C ATOM 65 C CYS A 4 -8.805 4.641 -3.895 1.00 0.00 C ATOM 66 O CYS A 4 -9.093 3.497 -3.535 1.00 0.00 O ATOM 67 CB CYS A 4 -6.967 5.239 -2.235 1.00 0.00 C ATOM 68 SG CYS A 4 -5.546 5.299 -3.352 1.00 0.00 S ATOM 0 H CYS A 4 -8.953 5.694 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.104 6.586 -3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.767 5.873 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.083 4.221 -1.863 1.00 0.00 H new ATOM 73 N ALA A 5 -8.921 5.033 -5.167 1.00 0.00 N ATOM 74 CA ALA A 5 -9.506 4.265 -6.278 1.00 0.00 C ATOM 75 C ALA A 5 -8.617 3.117 -6.829 1.00 0.00 C ATOM 76 O ALA A 5 -8.644 2.808 -8.025 1.00 0.00 O ATOM 77 CB ALA A 5 -9.910 5.273 -7.366 1.00 0.00 C ATOM 0 H ALA A 5 -8.590 5.949 -5.470 1.00 0.00 H new ATOM 0 HA ALA A 5 -10.375 3.726 -5.900 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.349 4.741 -8.210 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.639 5.974 -6.960 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.028 5.820 -7.701 1.00 0.00 H new ATOM 83 N CYS A 6 -7.815 2.484 -5.971 1.00 0.00 N ATOM 84 CA CYS A 6 -6.975 1.329 -6.305 1.00 0.00 C ATOM 85 C CYS A 6 -7.792 0.088 -6.742 1.00 0.00 C ATOM 86 O CYS A 6 -8.962 -0.049 -6.358 1.00 0.00 O ATOM 87 CB CYS A 6 -6.105 0.993 -5.084 1.00 0.00 C ATOM 88 SG CYS A 6 -4.733 2.140 -4.799 1.00 0.00 S ATOM 0 H CYS A 6 -7.728 2.768 -4.995 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.357 1.598 -7.162 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.738 0.976 -4.197 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.702 -0.012 -5.207 1.00 0.00 H new ATOM 93 N PRO A 7 -7.184 -0.853 -7.495 1.00 0.00 N ATOM 94 CA PRO A 7 -7.806 -2.132 -7.845 1.00 0.00 C ATOM 95 C PRO A 7 -7.925 -3.072 -6.631 1.00 0.00 C ATOM 96 O PRO A 7 -7.361 -2.818 -5.562 1.00 0.00 O ATOM 97 CB PRO A 7 -6.911 -2.715 -8.948 1.00 0.00 C ATOM 98 CG PRO A 7 -5.527 -2.170 -8.603 1.00 0.00 C ATOM 99 CD PRO A 7 -5.843 -0.776 -8.065 1.00 0.00 C ATOM 0 HA PRO A 7 -8.833 -2.003 -8.186 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.926 -3.805 -8.944 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.234 -2.395 -9.939 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.022 -2.787 -7.859 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.878 -2.130 -9.478 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.116 -0.476 -7.310 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.801 -0.033 -8.861 1.00 0.00 H new ATOM 107 N LYS A 8 -8.627 -4.198 -6.817 1.00 0.00 N ATOM 108 CA LYS A 8 -8.874 -5.252 -5.806 1.00 0.00 C ATOM 109 C LYS A 8 -8.357 -6.644 -6.213 1.00 0.00 C ATOM 110 O LYS A 8 -8.550 -7.616 -5.482 1.00 0.00 O ATOM 111 CB LYS A 8 -10.380 -5.284 -5.483 1.00 0.00 C ATOM 112 CG LYS A 8 -10.844 -4.017 -4.741 1.00 0.00 C ATOM 113 CD LYS A 8 -12.355 -4.002 -4.460 1.00 0.00 C ATOM 114 CE LYS A 8 -12.863 -5.150 -3.570 1.00 0.00 C ATOM 115 NZ LYS A 8 -12.321 -5.085 -2.185 1.00 0.00 N ATOM 0 H LYS A 8 -9.060 -4.415 -7.714 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.300 -4.994 -4.916 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.946 -5.388 -6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.600 -6.161 -4.874 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.304 -3.938 -3.797 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.582 -3.140 -5.333 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.612 -3.054 -3.986 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.886 -4.037 -5.411 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.952 -5.120 -3.532 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.586 -6.103 -4.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.694 -5.880 -1.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.283 -5.141 -2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.607 -4.188 -1.742 1.00 0.00 H new ATOM 129 N ILE A 9 -7.701 -6.740 -7.373 1.00 0.00 N ATOM 130 CA ILE A 9 -7.118 -7.966 -7.949 1.00 0.00 C ATOM 131 C ILE A 9 -6.181 -8.686 -6.965 1.00 0.00 C ATOM 132 O ILE A 9 -5.404 -8.054 -6.243 1.00 0.00 O ATOM 133 CB ILE A 9 -6.457 -7.636 -9.310 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.181 -8.875 -10.198 1.00 0.00 C ATOM 135 CG2 ILE A 9 -5.231 -6.709 -9.192 1.00 0.00 C ATOM 136 CD1 ILE A 9 -4.823 -9.574 -10.038 1.00 0.00 C ATOM 0 H ILE A 9 -7.552 -5.926 -7.970 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.916 -8.684 -8.138 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.217 -7.064 -9.842 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.962 -9.609 -10.003 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.282 -8.571 -11.240 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.820 -6.521 -10.184 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.531 -5.764 -8.739 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.473 -7.185 -8.570 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.768 -10.423 -10.720 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.023 -8.871 -10.268 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.713 -9.925 -9.012 1.00 0.00 H new ATOM 148 N LEU A 10 -6.278 -10.018 -6.932 1.00 0.00 N ATOM 149 CA LEU A 10 -5.521 -10.931 -6.070 1.00 0.00 C ATOM 150 C LEU A 10 -4.035 -11.005 -6.494 1.00 0.00 C ATOM 151 O LEU A 10 -3.598 -11.952 -7.153 1.00 0.00 O ATOM 152 CB LEU A 10 -6.254 -12.295 -6.073 1.00 0.00 C ATOM 153 CG LEU A 10 -6.041 -13.149 -4.810 1.00 0.00 C ATOM 154 CD1 LEU A 10 -6.992 -14.349 -4.836 1.00 0.00 C ATOM 155 CD2 LEU A 10 -4.621 -13.695 -4.651 1.00 0.00 C ATOM 0 H LEU A 10 -6.925 -10.518 -7.542 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.486 -10.567 -5.043 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.322 -12.117 -6.197 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.923 -12.867 -6.940 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.234 -12.480 -3.972 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.840 -14.953 -3.941 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.023 -13.996 -4.865 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.791 -14.954 -5.720 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.558 -14.285 -3.736 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.375 -14.325 -5.506 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.916 -12.865 -4.597 1.00 0.00 H new ATOM 167 N LYS A 11 -3.256 -9.980 -6.128 1.00 0.00 N ATOM 168 CA LYS A 11 -1.817 -9.844 -6.414 1.00 0.00 C ATOM 169 C LYS A 11 -1.069 -9.255 -5.202 1.00 0.00 C ATOM 170 O LYS A 11 -0.599 -8.115 -5.270 1.00 0.00 O ATOM 171 CB LYS A 11 -1.648 -9.015 -7.708 1.00 0.00 C ATOM 172 CG LYS A 11 -0.215 -8.981 -8.272 1.00 0.00 C ATOM 173 CD LYS A 11 0.210 -10.316 -8.907 1.00 0.00 C ATOM 174 CE LYS A 11 1.621 -10.242 -9.510 1.00 0.00 C ATOM 175 NZ LYS A 11 2.684 -10.228 -8.468 1.00 0.00 N ATOM 0 H LYS A 11 -3.624 -9.187 -5.602 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.365 -10.821 -6.584 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.314 -9.419 -8.471 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.970 -7.992 -7.512 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.142 -8.190 -9.018 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.479 -8.728 -7.471 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.179 -11.103 -8.153 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.503 -10.591 -9.684 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.776 -11.095 -10.171 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.705 -9.344 -10.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.617 -10.177 -8.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.555 -9.400 -7.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.624 -11.096 -7.899 1.00 0.00 H new ATOM 189 N PRO A 12 -0.944 -9.999 -4.085 1.00 0.00 N ATOM 190 CA PRO A 12 -0.274 -9.501 -2.885 1.00 0.00 C ATOM 191 C PRO A 12 1.219 -9.244 -3.129 1.00 0.00 C ATOM 192 O PRO A 12 1.867 -9.927 -3.928 1.00 0.00 O ATOM 193 CB PRO A 12 -0.524 -10.556 -1.801 1.00 0.00 C ATOM 194 CG PRO A 12 -0.743 -11.843 -2.596 1.00 0.00 C ATOM 195 CD PRO A 12 -1.445 -11.348 -3.861 1.00 0.00 C ATOM 0 HA PRO A 12 -0.669 -8.533 -2.578 1.00 0.00 H new ATOM 0 HB2 PRO A 12 0.325 -10.643 -1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.394 -10.308 -1.193 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.199 -12.341 -2.825 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.356 -12.558 -2.047 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.224 -11.994 -4.710 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.528 -11.348 -3.734 1.00 0.00 H new ATOM 203 N VAL A 13 1.768 -8.250 -2.423 1.00 0.00 N ATOM 204 CA VAL A 13 3.166 -7.792 -2.531 1.00 0.00 C ATOM 205 C VAL A 13 3.739 -7.523 -1.134 1.00 0.00 C ATOM 206 O VAL A 13 2.997 -7.342 -0.165 1.00 0.00 O ATOM 207 CB VAL A 13 3.304 -6.527 -3.422 1.00 0.00 C ATOM 208 CG1 VAL A 13 4.698 -6.421 -4.060 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.296 -6.467 -4.581 1.00 0.00 C ATOM 0 H VAL A 13 1.235 -7.720 -1.734 1.00 0.00 H new ATOM 0 HA VAL A 13 3.735 -8.588 -3.012 1.00 0.00 H new ATOM 0 HB VAL A 13 3.115 -5.706 -2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.750 -5.522 -4.674 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.454 -6.369 -3.276 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.881 -7.297 -4.683 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.457 -5.555 -5.156 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.434 -7.333 -5.228 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.282 -6.470 -4.182 1.00 0.00 H new ATOM 219 N CYS A 14 5.065 -7.485 -1.027 1.00 0.00 N ATOM 220 CA CYS A 14 5.790 -7.162 0.202 1.00 0.00 C ATOM 221 C CYS A 14 5.705 -5.658 0.535 1.00 0.00 C ATOM 222 O CYS A 14 5.973 -4.805 -0.316 1.00 0.00 O ATOM 223 CB CYS A 14 7.243 -7.645 0.062 1.00 0.00 C ATOM 224 SG CYS A 14 8.169 -7.026 -1.373 1.00 0.00 S ATOM 0 H CYS A 14 5.683 -7.683 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 14 5.327 -7.679 1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.785 -7.363 0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.238 -8.734 0.021 1.00 0.00 H new ATOM 0 HG CYS A 14 9.373 -7.515 -1.356 1.00 0.00 H new ATOM 229 N GLY A 15 5.352 -5.332 1.783 1.00 0.00 N ATOM 230 CA GLY A 15 5.401 -3.977 2.349 1.00 0.00 C ATOM 231 C GLY A 15 6.496 -3.838 3.416 1.00 0.00 C ATOM 232 O GLY A 15 6.939 -4.833 3.995 1.00 0.00 O ATOM 0 H GLY A 15 5.013 -6.026 2.450 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.580 -3.257 1.550 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.434 -3.732 2.788 1.00 0.00 H new ATOM 236 N SER A 16 6.918 -2.604 3.705 1.00 0.00 N ATOM 237 CA SER A 16 8.060 -2.300 4.587 1.00 0.00 C ATOM 238 C SER A 16 7.869 -2.749 6.048 1.00 0.00 C ATOM 239 O SER A 16 8.842 -3.114 6.711 1.00 0.00 O ATOM 240 CB SER A 16 8.398 -0.801 4.508 1.00 0.00 C ATOM 241 OG SER A 16 7.440 0.000 5.180 1.00 0.00 O ATOM 0 H SER A 16 6.470 -1.769 3.328 1.00 0.00 H new ATOM 0 HA SER A 16 8.899 -2.889 4.217 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.382 -0.629 4.943 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.454 -0.497 3.463 1.00 0.00 H new ATOM 0 HG SER A 16 7.694 0.944 5.107 1.00 0.00 H new ATOM 247 N ASP A 17 6.628 -2.764 6.554 1.00 0.00 N ATOM 248 CA ASP A 17 6.286 -3.228 7.914 1.00 0.00 C ATOM 249 C ASP A 17 6.264 -4.767 8.058 1.00 0.00 C ATOM 250 O ASP A 17 6.397 -5.299 9.162 1.00 0.00 O ATOM 251 CB ASP A 17 4.931 -2.626 8.322 1.00 0.00 C ATOM 252 CG ASP A 17 4.664 -2.774 9.833 1.00 0.00 C ATOM 253 OD1 ASP A 17 5.303 -2.044 10.629 1.00 0.00 O ATOM 254 OD2 ASP A 17 3.799 -3.593 10.229 1.00 0.00 O ATOM 0 H ASP A 17 5.816 -2.449 6.023 1.00 0.00 H new ATOM 0 HA ASP A 17 7.075 -2.883 8.582 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.907 -1.570 8.051 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.134 -3.116 7.763 1.00 0.00 H new ATOM 259 N GLY A 18 6.129 -5.484 6.937 1.00 0.00 N ATOM 260 CA GLY A 18 6.157 -6.950 6.818 1.00 0.00 C ATOM 261 C GLY A 18 4.789 -7.602 6.564 1.00 0.00 C ATOM 262 O GLY A 18 4.699 -8.831 6.495 1.00 0.00 O ATOM 0 H GLY A 18 5.989 -5.032 6.034 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.830 -7.222 6.005 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.578 -7.367 7.733 1.00 0.00 H new ATOM 266 N ARG A 19 3.720 -6.801 6.449 1.00 0.00 N ATOM 267 CA ARG A 19 2.321 -7.259 6.337 1.00 0.00 C ATOM 268 C ARG A 19 1.910 -7.579 4.896 1.00 0.00 C ATOM 269 O ARG A 19 2.462 -7.031 3.939 1.00 0.00 O ATOM 270 CB ARG A 19 1.368 -6.205 6.933 1.00 0.00 C ATOM 271 CG ARG A 19 1.838 -5.684 8.300 1.00 0.00 C ATOM 272 CD ARG A 19 0.689 -5.054 9.094 1.00 0.00 C ATOM 273 NE ARG A 19 1.155 -4.598 10.415 1.00 0.00 N ATOM 274 CZ ARG A 19 0.422 -4.237 11.451 1.00 0.00 C ATOM 275 NH1 ARG A 19 -0.874 -4.109 11.370 1.00 0.00 N ATOM 276 NH2 ARG A 19 0.984 -3.995 12.599 1.00 0.00 N ATOM 0 H ARG A 19 3.804 -5.785 6.430 1.00 0.00 H new ATOM 0 HA ARG A 19 2.249 -8.188 6.902 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.280 -5.368 6.241 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.373 -6.638 7.037 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.269 -6.505 8.873 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.628 -4.947 8.156 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.276 -4.212 8.539 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.115 -5.780 9.217 1.00 0.00 H new ATOM 0 HE ARG A 19 2.166 -4.556 10.544 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.350 -4.290 10.486 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.411 -3.828 12.190 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.995 -4.084 12.701 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.414 -3.716 13.397 1.00 0.00 H new ATOM 290 N THR A 20 0.896 -8.429 4.749 1.00 0.00 N ATOM 291 CA THR A 20 0.193 -8.723 3.495 1.00 0.00 C ATOM 292 C THR A 20 -0.864 -7.656 3.185 1.00 0.00 C ATOM 293 O THR A 20 -1.746 -7.386 4.004 1.00 0.00 O ATOM 294 CB THR A 20 -0.485 -10.104 3.575 1.00 0.00 C ATOM 295 OG1 THR A 20 -1.147 -10.303 4.812 1.00 0.00 O ATOM 296 CG2 THR A 20 0.537 -11.233 3.428 1.00 0.00 C ATOM 0 H THR A 20 0.522 -8.958 5.536 1.00 0.00 H new ATOM 0 HA THR A 20 0.932 -8.723 2.694 1.00 0.00 H new ATOM 0 HB THR A 20 -1.207 -10.124 2.759 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.606 -9.478 5.074 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.028 -12.195 3.489 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.037 -11.148 2.463 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.275 -11.162 4.227 1.00 0.00 H new ATOM 304 N TYR A 21 -0.803 -7.078 1.984 1.00 0.00 N ATOM 305 CA TYR A 21 -1.805 -6.161 1.421 1.00 0.00 C ATOM 306 C TYR A 21 -2.277 -6.648 0.050 1.00 0.00 C ATOM 307 O TYR A 21 -1.591 -7.441 -0.598 1.00 0.00 O ATOM 308 CB TYR A 21 -1.216 -4.745 1.321 1.00 0.00 C ATOM 309 CG TYR A 21 -0.761 -4.127 2.631 1.00 0.00 C ATOM 310 CD1 TYR A 21 -1.712 -3.630 3.544 1.00 0.00 C ATOM 311 CD2 TYR A 21 0.615 -4.025 2.925 1.00 0.00 C ATOM 312 CE1 TYR A 21 -1.290 -3.031 4.747 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.040 -3.419 4.124 1.00 0.00 C ATOM 314 CZ TYR A 21 0.086 -2.920 5.039 1.00 0.00 C ATOM 315 OH TYR A 21 0.484 -2.328 6.199 1.00 0.00 O ATOM 0 H TYR A 21 -0.023 -7.241 1.348 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.671 -6.137 2.083 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.366 -4.772 0.639 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.964 -4.091 0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.766 -3.708 3.321 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.345 -4.412 2.229 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.021 -2.656 5.448 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.094 -3.336 4.343 1.00 0.00 H new ATOM 0 HH TYR A 21 1.463 -2.332 6.249 1.00 0.00 H new ATOM 325 N ALA A 22 -3.453 -6.186 -0.388 1.00 0.00 N ATOM 326 CA ALA A 22 -4.127 -6.759 -1.553 1.00 0.00 C ATOM 327 C ALA A 22 -3.316 -6.606 -2.857 1.00 0.00 C ATOM 328 O ALA A 22 -3.233 -7.547 -3.648 1.00 0.00 O ATOM 329 CB ALA A 22 -5.532 -6.153 -1.688 1.00 0.00 C ATOM 0 H ALA A 22 -3.957 -5.415 0.050 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.214 -7.833 -1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.031 -6.582 -2.557 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.111 -6.373 -0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.452 -5.073 -1.812 1.00 0.00 H new ATOM 335 N ASN A 23 -2.716 -5.426 -3.065 1.00 0.00 N ATOM 336 CA ASN A 23 -1.793 -5.104 -4.161 1.00 0.00 C ATOM 337 C ASN A 23 -0.843 -3.939 -3.803 1.00 0.00 C ATOM 338 O ASN A 23 -0.915 -3.363 -2.716 1.00 0.00 O ATOM 339 CB ASN A 23 -2.615 -4.842 -5.440 1.00 0.00 C ATOM 340 CG ASN A 23 -3.735 -3.845 -5.217 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.512 -2.679 -4.925 1.00 0.00 O ATOM 342 ND2 ASN A 23 -4.964 -4.288 -5.329 1.00 0.00 N ATOM 0 H ASN A 23 -2.869 -4.632 -2.443 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.134 -5.953 -4.341 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.954 -4.471 -6.223 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.036 -5.782 -5.796 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.750 -3.657 -5.172 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.134 -5.264 -5.573 1.00 0.00 H new ATOM 349 N SER A 24 0.066 -3.581 -4.717 1.00 0.00 N ATOM 350 CA SER A 24 1.019 -2.475 -4.522 1.00 0.00 C ATOM 351 C SER A 24 0.333 -1.111 -4.357 1.00 0.00 C ATOM 352 O SER A 24 0.736 -0.303 -3.517 1.00 0.00 O ATOM 353 CB SER A 24 2.003 -2.437 -5.698 1.00 0.00 C ATOM 354 OG SER A 24 2.994 -1.443 -5.515 1.00 0.00 O ATOM 0 H SER A 24 0.164 -4.050 -5.617 1.00 0.00 H new ATOM 0 HA SER A 24 1.551 -2.666 -3.590 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.480 -3.411 -5.806 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.459 -2.244 -6.623 1.00 0.00 H new ATOM 0 HG SER A 24 3.606 -1.446 -6.281 1.00 0.00 H new ATOM 360 N CYS A 25 -0.748 -0.871 -5.112 1.00 0.00 N ATOM 361 CA CYS A 25 -1.517 0.377 -5.069 1.00 0.00 C ATOM 362 C CYS A 25 -2.071 0.639 -3.667 1.00 0.00 C ATOM 363 O CYS A 25 -1.767 1.672 -3.066 1.00 0.00 O ATOM 364 CB CYS A 25 -2.642 0.319 -6.109 1.00 0.00 C ATOM 365 SG CYS A 25 -3.519 1.879 -6.421 1.00 0.00 S ATOM 0 H CYS A 25 -1.117 -1.549 -5.779 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.855 1.208 -5.311 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.221 -0.033 -7.051 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.370 -0.426 -5.787 1.00 0.00 H new ATOM 370 N ILE A 26 -2.861 -0.305 -3.135 1.00 0.00 N ATOM 371 CA ILE A 26 -3.468 -0.156 -1.803 1.00 0.00 C ATOM 372 C ILE A 26 -2.405 0.058 -0.712 1.00 0.00 C ATOM 373 O ILE A 26 -2.590 0.904 0.160 1.00 0.00 O ATOM 374 CB ILE A 26 -4.451 -1.309 -1.465 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.485 -0.799 -0.434 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.756 -2.574 -0.944 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.598 -1.798 -0.092 1.00 0.00 C ATOM 0 H ILE A 26 -3.095 -1.179 -3.606 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.073 0.750 -1.831 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.943 -1.601 -2.393 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.961 -0.532 0.484 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.941 0.114 -0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.504 -3.337 -0.728 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.064 -2.947 -1.700 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.206 -2.338 -0.033 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.275 -1.353 0.638 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.153 -2.048 -0.996 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.158 -2.704 0.326 1.00 0.00 H new ATOM 389 N ALA A 27 -1.267 -0.642 -0.787 1.00 0.00 N ATOM 390 CA ALA A 27 -0.178 -0.519 0.179 1.00 0.00 C ATOM 391 C ALA A 27 0.483 0.874 0.146 1.00 0.00 C ATOM 392 O ALA A 27 0.689 1.494 1.195 1.00 0.00 O ATOM 393 CB ALA A 27 0.819 -1.651 -0.088 1.00 0.00 C ATOM 0 H ALA A 27 -1.078 -1.316 -1.529 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.572 -0.614 1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.645 -1.583 0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.318 -2.612 0.029 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.205 -1.564 -1.104 1.00 0.00 H new ATOM 399 N ARG A 28 0.784 1.405 -1.051 1.00 0.00 N ATOM 400 CA ARG A 28 1.304 2.773 -1.223 1.00 0.00 C ATOM 401 C ARG A 28 0.305 3.835 -0.754 1.00 0.00 C ATOM 402 O ARG A 28 0.690 4.747 -0.023 1.00 0.00 O ATOM 403 CB ARG A 28 1.781 2.998 -2.671 1.00 0.00 C ATOM 404 CG ARG A 28 2.396 4.402 -2.840 1.00 0.00 C ATOM 405 CD ARG A 28 3.335 4.548 -4.044 1.00 0.00 C ATOM 406 NE ARG A 28 2.624 4.478 -5.338 1.00 0.00 N ATOM 407 CZ ARG A 28 2.923 5.127 -6.451 1.00 0.00 C ATOM 408 NH1 ARG A 28 3.942 5.935 -6.536 1.00 0.00 N ATOM 409 NH2 ARG A 28 2.196 4.975 -7.521 1.00 0.00 N ATOM 0 H ARG A 28 0.674 0.897 -1.929 1.00 0.00 H new ATOM 0 HA ARG A 28 2.174 2.884 -0.576 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.518 2.240 -2.936 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.942 2.880 -3.356 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.589 5.129 -2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.947 4.654 -1.934 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.861 5.500 -3.975 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.090 3.763 -4.007 1.00 0.00 H new ATOM 0 HE ARG A 28 1.813 3.861 -5.377 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.543 6.085 -5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.139 6.417 -7.413 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.389 4.352 -7.505 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.434 5.479 -8.375 1.00 0.00 H new ATOM 423 N CYS A 29 -0.973 3.701 -1.115 1.00 0.00 N ATOM 424 CA CYS A 29 -2.023 4.630 -0.682 1.00 0.00 C ATOM 425 C CYS A 29 -2.278 4.592 0.841 1.00 0.00 C ATOM 426 O CYS A 29 -2.583 5.625 1.442 1.00 0.00 O ATOM 427 CB CYS A 29 -3.313 4.381 -1.482 1.00 0.00 C ATOM 428 SG CYS A 29 -4.030 5.910 -2.138 1.00 0.00 S ATOM 0 H CYS A 29 -1.310 2.948 -1.714 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.668 5.639 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.100 3.701 -2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.044 3.886 -0.842 1.00 0.00 H new ATOM 433 N ASN A 30 -2.114 3.426 1.480 1.00 0.00 N ATOM 434 CA ASN A 30 -2.185 3.254 2.935 1.00 0.00 C ATOM 435 C ASN A 30 -1.045 3.986 3.675 1.00 0.00 C ATOM 436 O ASN A 30 -1.294 4.648 4.685 1.00 0.00 O ATOM 437 CB ASN A 30 -2.186 1.748 3.258 1.00 0.00 C ATOM 438 CG ASN A 30 -2.336 1.471 4.746 1.00 0.00 C ATOM 439 OD1 ASN A 30 -3.258 1.935 5.402 1.00 0.00 O ATOM 440 ND2 ASN A 30 -1.448 0.699 5.331 1.00 0.00 N ATOM 0 H ASN A 30 -1.923 2.555 0.985 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.110 3.708 3.291 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.000 1.265 2.718 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.258 1.303 2.901 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.530 0.490 6.326 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.676 0.309 4.790 1.00 0.00 H new ATOM 447 N GLY A 31 0.195 3.886 3.175 1.00 0.00 N ATOM 448 CA GLY A 31 1.346 4.619 3.725 1.00 0.00 C ATOM 449 C GLY A 31 2.749 4.078 3.409 1.00 0.00 C ATOM 450 O GLY A 31 3.725 4.644 3.905 1.00 0.00 O ATOM 0 H GLY A 31 0.429 3.295 2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.293 5.647 3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.235 4.654 4.809 1.00 0.00 H new ATOM 454 N VAL A 32 2.886 2.992 2.636 1.00 0.00 N ATOM 455 CA VAL A 32 4.166 2.341 2.331 1.00 0.00 C ATOM 456 C VAL A 32 4.812 2.908 1.058 1.00 0.00 C ATOM 457 O VAL A 32 4.258 3.769 0.374 1.00 0.00 O ATOM 458 CB VAL A 32 3.953 0.805 2.313 1.00 0.00 C ATOM 459 CG1 VAL A 32 3.923 0.119 0.946 1.00 0.00 C ATOM 460 CG2 VAL A 32 5.003 0.091 3.159 1.00 0.00 C ATOM 0 H VAL A 32 2.090 2.531 2.195 1.00 0.00 H new ATOM 0 HA VAL A 32 4.893 2.561 3.113 1.00 0.00 H new ATOM 0 HB VAL A 32 2.947 0.713 2.722 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.768 -0.952 1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.110 0.532 0.349 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.870 0.287 0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.827 -0.984 3.126 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.996 0.308 2.766 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.937 0.438 4.190 1.00 0.00 H new ATOM 470 N SER A 33 5.994 2.390 0.742 1.00 0.00 N ATOM 471 CA SER A 33 6.799 2.731 -0.448 1.00 0.00 C ATOM 472 C SER A 33 7.322 1.478 -1.167 1.00 0.00 C ATOM 473 O SER A 33 8.203 0.788 -0.650 1.00 0.00 O ATOM 474 CB SER A 33 7.964 3.663 -0.081 1.00 0.00 C ATOM 475 OG SER A 33 7.490 4.893 0.452 1.00 0.00 O ATOM 0 H SER A 33 6.446 1.688 1.328 1.00 0.00 H new ATOM 0 HA SER A 33 6.138 3.256 -1.137 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.610 3.173 0.648 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.571 3.857 -0.966 1.00 0.00 H new ATOM 0 HG SER A 33 8.252 5.466 0.679 1.00 0.00 H new ATOM 481 N ILE A 34 6.764 1.173 -2.349 1.00 0.00 N ATOM 482 CA ILE A 34 7.149 0.020 -3.202 1.00 0.00 C ATOM 483 C ILE A 34 7.702 0.461 -4.568 1.00 0.00 C ATOM 484 O ILE A 34 8.626 -0.150 -5.108 1.00 0.00 O ATOM 485 CB ILE A 34 5.982 -0.998 -3.360 1.00 0.00 C ATOM 486 CG1 ILE A 34 5.309 -1.304 -2.001 1.00 0.00 C ATOM 487 CG2 ILE A 34 6.480 -2.306 -4.009 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.145 -2.298 -2.042 1.00 0.00 C ATOM 0 H ILE A 34 6.013 1.731 -2.755 1.00 0.00 H new ATOM 0 HA ILE A 34 7.960 -0.491 -2.683 1.00 0.00 H new ATOM 0 HB ILE A 34 5.238 -0.541 -4.013 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.068 -1.690 -1.320 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.947 -0.367 -1.577 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.647 -3.002 -4.109 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.893 -2.089 -4.994 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.252 -2.752 -3.382 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.750 -2.437 -1.036 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.359 -1.911 -2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.497 -3.254 -2.429 1.00 0.00 H new ATOM 500 N LYS A 35 7.171 1.564 -5.107 1.00 0.00 N ATOM 501 CA LYS A 35 7.561 2.162 -6.402 1.00 0.00 C ATOM 502 C LYS A 35 8.968 2.792 -6.395 1.00 0.00 C ATOM 503 O LYS A 35 9.555 3.012 -7.455 1.00 0.00 O ATOM 504 CB LYS A 35 6.480 3.175 -6.845 1.00 0.00 C ATOM 505 CG LYS A 35 6.263 3.209 -8.369 1.00 0.00 C ATOM 506 CD LYS A 35 5.496 1.972 -8.874 1.00 0.00 C ATOM 507 CE LYS A 35 5.397 1.912 -10.405 1.00 0.00 C ATOM 508 NZ LYS A 35 4.462 2.924 -10.963 1.00 0.00 N ATOM 0 H LYS A 35 6.430 2.089 -4.642 1.00 0.00 H new ATOM 0 HA LYS A 35 7.623 1.353 -7.130 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.538 2.927 -6.357 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.763 4.171 -6.503 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.712 4.111 -8.636 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.229 3.266 -8.871 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.991 1.071 -8.512 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.492 1.976 -8.450 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.387 2.063 -10.835 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.068 0.917 -10.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.435 2.838 -11.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.509 2.766 -10.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.787 3.877 -10.704 1.00 0.00 H new ATOM 522 N SER A 36 9.523 3.044 -5.208 1.00 0.00 N ATOM 523 CA SER A 36 10.923 3.401 -4.952 1.00 0.00 C ATOM 524 C SER A 36 11.875 2.237 -5.275 1.00 0.00 C ATOM 525 O SER A 36 12.062 1.313 -4.478 1.00 0.00 O ATOM 526 CB SER A 36 11.082 3.871 -3.497 1.00 0.00 C ATOM 527 OG SER A 36 10.460 2.980 -2.581 1.00 0.00 O ATOM 0 H SER A 36 8.976 3.002 -4.348 1.00 0.00 H new ATOM 0 HA SER A 36 11.197 4.221 -5.616 1.00 0.00 H new ATOM 0 HB2 SER A 36 12.142 3.957 -3.257 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.649 4.865 -3.387 1.00 0.00 H new ATOM 0 HG SER A 36 10.683 2.056 -2.820 1.00 0.00 H new ATOM 533 N GLU A 37 12.466 2.269 -6.471 1.00 0.00 N ATOM 534 CA GLU A 37 13.525 1.347 -6.917 1.00 0.00 C ATOM 535 C GLU A 37 14.805 1.462 -6.049 1.00 0.00 C ATOM 536 O GLU A 37 14.953 2.385 -5.243 1.00 0.00 O ATOM 537 CB GLU A 37 13.791 1.619 -8.413 1.00 0.00 C ATOM 538 CG GLU A 37 14.625 0.546 -9.129 1.00 0.00 C ATOM 539 CD GLU A 37 14.521 0.683 -10.661 1.00 0.00 C ATOM 540 OE1 GLU A 37 15.164 1.588 -11.244 1.00 0.00 O ATOM 541 OE2 GLU A 37 13.802 -0.127 -11.298 1.00 0.00 O ATOM 0 H GLU A 37 12.217 2.957 -7.182 1.00 0.00 H new ATOM 0 HA GLU A 37 13.197 0.315 -6.791 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.834 1.716 -8.925 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.301 2.578 -8.508 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.668 0.631 -8.825 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.284 -0.444 -8.827 1.00 0.00 H new ATOM 548 N GLY A 38 15.751 0.527 -6.207 1.00 0.00 N ATOM 549 CA GLY A 38 17.002 0.461 -5.435 1.00 0.00 C ATOM 550 C GLY A 38 18.024 1.578 -5.718 1.00 0.00 C ATOM 551 O GLY A 38 19.013 1.698 -4.990 1.00 0.00 O ATOM 0 H GLY A 38 15.667 -0.224 -6.892 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.754 0.482 -4.374 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.478 -0.500 -5.632 1.00 0.00 H new ATOM 555 N SER A 39 17.809 2.394 -6.755 1.00 0.00 N ATOM 556 CA SER A 39 18.571 3.620 -7.036 1.00 0.00 C ATOM 557 C SER A 39 18.280 4.747 -6.026 1.00 0.00 C ATOM 558 O SER A 39 17.267 4.733 -5.319 1.00 0.00 O ATOM 559 CB SER A 39 18.265 4.091 -8.466 1.00 0.00 C ATOM 560 OG SER A 39 16.871 4.293 -8.653 1.00 0.00 O ATOM 0 H SER A 39 17.078 2.216 -7.444 1.00 0.00 H new ATOM 0 HA SER A 39 19.630 3.381 -6.937 1.00 0.00 H new ATOM 0 HB2 SER A 39 18.800 5.019 -8.668 1.00 0.00 H new ATOM 0 HB3 SER A 39 18.627 3.352 -9.181 1.00 0.00 H new ATOM 0 HG SER A 39 16.704 4.594 -9.571 1.00 0.00 H new ATOM 566 N CYS A 40 19.163 5.751 -5.969 1.00 0.00 N ATOM 567 CA CYS A 40 19.050 6.922 -5.087 1.00 0.00 C ATOM 568 C CYS A 40 19.325 8.235 -5.858 1.00 0.00 C ATOM 569 O CYS A 40 20.381 8.853 -5.670 1.00 0.00 O ATOM 570 CB CYS A 40 19.985 6.738 -3.878 1.00 0.00 C ATOM 571 SG CYS A 40 19.617 5.318 -2.810 1.00 0.00 S ATOM 0 H CYS A 40 20.000 5.773 -6.551 1.00 0.00 H new ATOM 0 HA CYS A 40 18.028 7.002 -4.716 1.00 0.00 H new ATOM 0 HB2 CYS A 40 21.007 6.639 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 40 19.949 7.644 -3.273 1.00 0.00 H new ATOM 0 HG CYS A 40 20.475 5.275 -1.834 1.00 0.00 H new ATOM 576 N PRO A 41 18.410 8.671 -6.750 1.00 0.00 N ATOM 577 CA PRO A 41 18.574 9.900 -7.531 1.00 0.00 C ATOM 578 C PRO A 41 18.395 11.170 -6.678 1.00 0.00 C ATOM 579 O PRO A 41 17.818 11.142 -5.586 1.00 0.00 O ATOM 580 CB PRO A 41 17.513 9.808 -8.632 1.00 0.00 C ATOM 581 CG PRO A 41 16.388 9.014 -7.970 1.00 0.00 C ATOM 582 CD PRO A 41 17.147 8.023 -7.089 1.00 0.00 C ATOM 0 HA PRO A 41 19.583 9.981 -7.934 1.00 0.00 H new ATOM 0 HB2 PRO A 41 17.176 10.795 -8.950 1.00 0.00 H new ATOM 0 HB3 PRO A 41 17.896 9.301 -9.518 1.00 0.00 H new ATOM 0 HG2 PRO A 41 15.731 9.656 -7.383 1.00 0.00 H new ATOM 0 HG3 PRO A 41 15.764 8.506 -8.706 1.00 0.00 H new ATOM 0 HD2 PRO A 41 16.578 7.784 -6.191 1.00 0.00 H new ATOM 0 HD3 PRO A 41 17.319 7.085 -7.616 1.00 0.00 H new ATOM 590 N THR A 42 18.861 12.310 -7.200 1.00 0.00 N ATOM 591 CA THR A 42 18.758 13.633 -6.544 1.00 0.00 C ATOM 592 C THR A 42 17.347 14.257 -6.612 1.00 0.00 C ATOM 593 O THR A 42 17.032 15.174 -5.850 1.00 0.00 O ATOM 594 CB THR A 42 19.841 14.577 -7.107 1.00 0.00 C ATOM 595 OG1 THR A 42 20.014 15.723 -6.297 1.00 0.00 O ATOM 596 CG2 THR A 42 19.575 15.056 -8.536 1.00 0.00 C ATOM 0 H THR A 42 19.329 12.348 -8.105 1.00 0.00 H new ATOM 0 HA THR A 42 18.936 13.480 -5.479 1.00 0.00 H new ATOM 0 HB THR A 42 20.743 13.965 -7.112 1.00 0.00 H new ATOM 0 HG1 THR A 42 19.173 15.930 -5.839 1.00 0.00 H new ATOM 0 HG21 THR A 42 20.383 15.715 -8.855 1.00 0.00 H new ATOM 0 HG22 THR A 42 19.522 14.196 -9.204 1.00 0.00 H new ATOM 0 HG23 THR A 42 18.630 15.599 -8.568 1.00 0.00 H new ATOM 604 N GLY A 43 16.463 13.738 -7.476 1.00 0.00 N ATOM 605 CA GLY A 43 15.064 14.171 -7.595 1.00 0.00 C ATOM 606 C GLY A 43 14.227 13.273 -8.515 1.00 0.00 C ATOM 607 O GLY A 43 13.514 12.387 -8.034 1.00 0.00 O ATOM 0 H GLY A 43 16.706 12.990 -8.125 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.610 14.187 -6.604 1.00 0.00 H new ATOM 0 HA3 GLY A 43 15.038 15.193 -7.974 1.00 0.00 H new ATOM 611 N ILE A 44 14.305 13.517 -9.831 1.00 0.00 N ATOM 612 CA ILE A 44 13.591 12.780 -10.900 1.00 0.00 C ATOM 613 C ILE A 44 13.912 11.273 -10.933 1.00 0.00 C ATOM 614 O ILE A 44 12.953 10.470 -11.022 1.00 0.00 O ATOM 615 CB ILE A 44 13.783 13.489 -12.263 1.00 0.00 C ATOM 616 CG1 ILE A 44 12.884 12.838 -13.338 1.00 0.00 C ATOM 617 CG2 ILE A 44 15.257 13.529 -12.712 1.00 0.00 C ATOM 618 CD1 ILE A 44 12.768 13.656 -14.631 1.00 0.00 C ATOM 619 OXT ILE A 44 15.102 10.893 -10.855 1.00 0.00 O ATOM 0 H ILE A 44 14.891 14.265 -10.202 1.00 0.00 H new ATOM 0 HA ILE A 44 12.527 12.809 -10.664 1.00 0.00 H new ATOM 0 HB ILE A 44 13.478 14.527 -12.133 1.00 0.00 H new ATOM 0 HG12 ILE A 44 13.279 11.851 -13.578 1.00 0.00 H new ATOM 0 HG13 ILE A 44 11.887 12.690 -12.923 1.00 0.00 H new ATOM 0 HG21 ILE A 44 15.331 14.037 -13.673 1.00 0.00 H new ATOM 0 HG22 ILE A 44 15.849 14.066 -11.971 1.00 0.00 H new ATOM 0 HG23 ILE A 44 15.635 12.511 -12.810 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.121 13.133 -15.335 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.344 14.634 -14.406 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.757 13.782 -15.072 1.00 0.00 H new TER 631 ILE A 44