USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 SER OG : rot 180:sc= 0 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 180:sc= 0 USER MOD Single : A 186 THR OG1 : rot -46:sc= 0.0299 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= -0.0598 X(o=-0.06,f=-0.06) USER MOD Single : A 195 LYS NZ :NH3+ 160:sc= -0.0875 (180deg=-0.534) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -20.720 5.099 2.232 1.00 0.00 N ATOM 2 CA LYS A 1 -21.310 4.190 1.199 1.00 0.00 C ATOM 3 C LYS A 1 -21.138 2.720 1.616 1.00 0.00 C ATOM 4 O LYS A 1 -20.232 2.380 2.356 1.00 0.00 O ATOM 5 CB LYS A 1 -20.544 4.478 -0.099 1.00 0.00 C ATOM 6 CG LYS A 1 -21.529 4.609 -1.266 1.00 0.00 C ATOM 7 CD LYS A 1 -20.764 4.929 -2.554 1.00 0.00 C ATOM 8 CE LYS A 1 -21.759 5.181 -3.696 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.543 6.597 -4.122 1.00 0.00 N ATOM 0 H1 LYS A 1 -20.844 6.088 1.936 1.00 0.00 H new ATOM 0 H2 LYS A 1 -21.199 4.947 3.142 1.00 0.00 H new ATOM 0 H3 LYS A 1 -19.706 4.894 2.337 1.00 0.00 H new ATOM 0 HA LYS A 1 -22.379 4.361 1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -19.966 5.396 0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -19.834 3.675 -0.299 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -22.091 3.683 -1.386 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -22.253 5.396 -1.057 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.135 5.807 -2.406 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -20.102 4.102 -2.811 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -21.586 4.493 -4.524 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.785 5.026 -3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -22.194 6.829 -4.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -21.723 7.233 -3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.562 6.717 -4.445 1.00 0.00 H new ATOM 22 N LYS A 2 -22.004 1.853 1.142 1.00 0.00 N ATOM 23 CA LYS A 2 -21.911 0.400 1.496 1.00 0.00 C ATOM 24 C LYS A 2 -21.571 -0.431 0.248 1.00 0.00 C ATOM 25 O LYS A 2 -22.423 -0.676 -0.587 1.00 0.00 O ATOM 26 CB LYS A 2 -23.297 0.037 2.043 1.00 0.00 C ATOM 27 CG LYS A 2 -23.189 -1.150 3.006 1.00 0.00 C ATOM 28 CD LYS A 2 -23.100 -0.641 4.449 1.00 0.00 C ATOM 29 CE LYS A 2 -23.632 -1.713 5.409 1.00 0.00 C ATOM 30 NZ LYS A 2 -22.429 -2.435 5.920 1.00 0.00 N ATOM 0 H LYS A 2 -22.777 2.093 0.521 1.00 0.00 H new ATOM 0 HA LYS A 2 -21.126 0.197 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -23.729 0.895 2.558 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -23.967 -0.212 1.220 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -24.055 -1.802 2.893 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -22.309 -1.746 2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -22.066 -0.398 4.696 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -23.678 0.277 4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -24.194 -1.261 6.227 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -24.309 -2.396 4.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -22.726 -3.181 6.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -21.917 -2.864 5.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -21.805 -1.764 6.412 1.00 0.00 H new ATOM 44 N GLY A 171 -20.335 -0.862 0.120 1.00 0.00 N ATOM 45 CA GLY A 171 -19.927 -1.677 -1.069 1.00 0.00 C ATOM 46 C GLY A 171 -19.014 -2.830 -0.635 1.00 0.00 C ATOM 47 O GLY A 171 -19.396 -3.659 0.172 1.00 0.00 O ATOM 0 H GLY A 171 -19.589 -0.682 0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -20.812 -2.073 -1.568 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -19.409 -1.046 -1.791 1.00 0.00 H new ATOM 51 N PHE A 172 -17.814 -2.886 -1.168 1.00 0.00 N ATOM 52 CA PHE A 172 -16.861 -3.980 -0.798 1.00 0.00 C ATOM 53 C PHE A 172 -15.562 -3.386 -0.224 1.00 0.00 C ATOM 54 O PHE A 172 -15.019 -2.449 -0.784 1.00 0.00 O ATOM 55 CB PHE A 172 -16.589 -4.743 -2.099 1.00 0.00 C ATOM 56 CG PHE A 172 -16.117 -6.141 -1.768 1.00 0.00 C ATOM 57 CD1 PHE A 172 -17.050 -7.167 -1.566 1.00 0.00 C ATOM 58 CD2 PHE A 172 -14.747 -6.410 -1.660 1.00 0.00 C ATOM 59 CE1 PHE A 172 -16.612 -8.460 -1.258 1.00 0.00 C ATOM 60 CE2 PHE A 172 -14.310 -7.703 -1.351 1.00 0.00 C ATOM 61 CZ PHE A 172 -15.242 -8.728 -1.150 1.00 0.00 C ATOM 0 H PHE A 172 -17.454 -2.216 -1.847 1.00 0.00 H new ATOM 0 HA PHE A 172 -17.270 -4.637 -0.030 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -17.494 -4.786 -2.705 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -15.835 -4.222 -2.689 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -18.107 -6.960 -1.648 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -14.028 -5.620 -1.815 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -17.331 -9.251 -1.104 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -13.253 -7.910 -1.268 1.00 0.00 H new ATOM 0 HZ PHE A 172 -14.904 -9.726 -0.912 1.00 0.00 H new ATOM 71 N PRO A 173 -15.102 -3.949 0.876 1.00 0.00 N ATOM 72 CA PRO A 173 -13.855 -3.466 1.530 1.00 0.00 C ATOM 73 C PRO A 173 -12.611 -4.115 0.892 1.00 0.00 C ATOM 74 O PRO A 173 -11.951 -4.944 1.497 1.00 0.00 O ATOM 75 CB PRO A 173 -14.038 -3.903 2.984 1.00 0.00 C ATOM 76 CG PRO A 173 -14.970 -5.074 2.945 1.00 0.00 C ATOM 77 CD PRO A 173 -15.685 -5.076 1.619 1.00 0.00 C ATOM 0 HA PRO A 173 -13.699 -2.392 1.428 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -13.083 -4.178 3.432 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -14.452 -3.094 3.586 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.416 -6.003 3.077 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -15.689 -5.013 3.762 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.536 -6.018 1.091 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.760 -4.950 1.749 1.00 0.00 H new ATOM 85 N PHE A 174 -12.291 -3.741 -0.324 1.00 0.00 N ATOM 86 CA PHE A 174 -11.094 -4.324 -1.014 1.00 0.00 C ATOM 87 C PHE A 174 -9.862 -3.430 -0.809 1.00 0.00 C ATOM 88 O PHE A 174 -8.748 -3.916 -0.726 1.00 0.00 O ATOM 89 CB PHE A 174 -11.472 -4.409 -2.497 1.00 0.00 C ATOM 90 CG PHE A 174 -10.532 -5.358 -3.205 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.785 -6.736 -3.200 1.00 0.00 C ATOM 92 CD2 PHE A 174 -9.405 -4.858 -3.868 1.00 0.00 C ATOM 93 CE1 PHE A 174 -9.912 -7.610 -3.857 1.00 0.00 C ATOM 94 CE2 PHE A 174 -8.532 -5.732 -4.524 1.00 0.00 C ATOM 95 CZ PHE A 174 -8.785 -7.109 -4.519 1.00 0.00 C ATOM 0 H PHE A 174 -12.809 -3.054 -0.871 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.834 -5.304 -0.614 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.501 -4.754 -2.602 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -11.419 -3.421 -2.954 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.654 -7.124 -2.689 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -9.209 -3.796 -3.873 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -10.108 -8.672 -3.853 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -7.663 -5.345 -5.034 1.00 0.00 H new ATOM 0 HZ PHE A 174 -8.111 -7.784 -5.026 1.00 0.00 H new ATOM 105 N SER A 175 -10.065 -2.136 -0.726 1.00 0.00 N ATOM 106 CA SER A 175 -8.929 -1.173 -0.523 1.00 0.00 C ATOM 107 C SER A 175 -8.141 -1.511 0.750 1.00 0.00 C ATOM 108 O SER A 175 -6.957 -1.245 0.833 1.00 0.00 O ATOM 109 CB SER A 175 -9.567 0.212 -0.418 1.00 0.00 C ATOM 110 OG SER A 175 -10.337 0.462 -1.589 1.00 0.00 O ATOM 0 H SER A 175 -10.984 -1.698 -0.791 1.00 0.00 H new ATOM 0 HA SER A 175 -8.217 -1.222 -1.347 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.201 0.268 0.467 1.00 0.00 H new ATOM 0 HB3 SER A 175 -8.795 0.974 -0.306 1.00 0.00 H new ATOM 0 HG SER A 175 -10.750 1.349 -1.526 1.00 0.00 H new ATOM 116 N ILE A 176 -8.792 -2.104 1.725 1.00 0.00 N ATOM 117 CA ILE A 176 -8.101 -2.487 2.999 1.00 0.00 C ATOM 118 C ILE A 176 -7.017 -3.520 2.668 1.00 0.00 C ATOM 119 O ILE A 176 -5.912 -3.443 3.170 1.00 0.00 O ATOM 120 CB ILE A 176 -9.181 -3.095 3.917 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.291 -2.068 4.214 1.00 0.00 C ATOM 122 CG2 ILE A 176 -8.555 -3.545 5.242 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.706 -0.796 4.841 1.00 0.00 C ATOM 0 H ILE A 176 -9.783 -2.341 1.691 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.626 -1.638 3.491 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.615 -3.952 3.401 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -10.815 -1.816 3.292 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -11.026 -2.506 4.889 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -9.327 -3.973 5.882 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -7.789 -4.295 5.046 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.104 -2.687 5.741 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -10.509 -0.087 5.041 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -9.204 -1.049 5.775 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -8.989 -0.348 4.153 1.00 0.00 H new ATOM 135 N PHE A 177 -7.327 -4.471 1.813 1.00 0.00 N ATOM 136 CA PHE A 177 -6.323 -5.505 1.420 1.00 0.00 C ATOM 137 C PHE A 177 -5.260 -4.855 0.521 1.00 0.00 C ATOM 138 O PHE A 177 -4.105 -5.219 0.577 1.00 0.00 O ATOM 139 CB PHE A 177 -7.101 -6.585 0.657 1.00 0.00 C ATOM 140 CG PHE A 177 -6.349 -7.894 0.732 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.348 -8.183 -0.203 1.00 0.00 C ATOM 142 CD2 PHE A 177 -6.652 -8.818 1.739 1.00 0.00 C ATOM 143 CE1 PHE A 177 -4.651 -9.393 -0.132 1.00 0.00 C ATOM 144 CE2 PHE A 177 -5.954 -10.029 1.811 1.00 0.00 C ATOM 145 CZ PHE A 177 -4.954 -10.317 0.874 1.00 0.00 C ATOM 0 H PHE A 177 -8.240 -4.572 1.370 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.811 -5.937 2.280 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.097 -6.701 1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.232 -6.288 -0.383 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.114 -7.470 -0.980 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.425 -8.596 2.460 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -3.879 -9.614 -0.854 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -6.187 -10.741 2.589 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.417 -11.252 0.928 1.00 0.00 H new ATOM 155 N LEU A 178 -5.646 -3.889 -0.289 1.00 0.00 N ATOM 156 CA LEU A 178 -4.671 -3.192 -1.184 1.00 0.00 C ATOM 157 C LEU A 178 -3.701 -2.396 -0.313 1.00 0.00 C ATOM 158 O LEU A 178 -2.502 -2.463 -0.492 1.00 0.00 O ATOM 159 CB LEU A 178 -5.490 -2.251 -2.080 1.00 0.00 C ATOM 160 CG LEU A 178 -6.074 -3.016 -3.274 1.00 0.00 C ATOM 161 CD1 LEU A 178 -7.124 -2.148 -3.972 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.959 -3.347 -4.271 1.00 0.00 C ATOM 0 H LEU A 178 -6.607 -3.554 -0.365 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.097 -3.889 -1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.296 -1.799 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.858 -1.438 -2.436 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.533 -3.938 -2.918 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -7.539 -2.691 -4.821 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.922 -1.907 -3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.659 -1.227 -4.323 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -5.378 -3.891 -5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.500 -2.423 -4.624 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -4.205 -3.963 -3.782 1.00 0.00 H new ATOM 174 N LEU A 179 -4.231 -1.662 0.636 1.00 0.00 N ATOM 175 CA LEU A 179 -3.371 -0.857 1.557 1.00 0.00 C ATOM 176 C LEU A 179 -2.553 -1.816 2.427 1.00 0.00 C ATOM 177 O LEU A 179 -1.370 -1.606 2.621 1.00 0.00 O ATOM 178 CB LEU A 179 -4.323 -0.006 2.413 1.00 0.00 C ATOM 179 CG LEU A 179 -4.645 1.312 1.697 1.00 0.00 C ATOM 180 CD1 LEU A 179 -5.776 2.032 2.437 1.00 0.00 C ATOM 181 CD2 LEU A 179 -3.406 2.216 1.682 1.00 0.00 C ATOM 0 H LEU A 179 -5.233 -1.586 0.812 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.675 -0.213 1.020 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.243 -0.558 2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -3.867 0.200 3.381 1.00 0.00 H new ATOM 0 HG LEU A 179 -4.949 1.094 0.673 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -6.005 2.969 1.929 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -6.663 1.399 2.449 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -5.466 2.241 3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.643 3.150 1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -3.099 2.430 2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -2.594 1.712 1.158 1.00 0.00 H new ATOM 193 N ALA A 180 -3.165 -2.871 2.933 1.00 0.00 N ATOM 194 CA ALA A 180 -2.406 -3.856 3.772 1.00 0.00 C ATOM 195 C ALA A 180 -1.302 -4.470 2.903 1.00 0.00 C ATOM 196 O ALA A 180 -0.166 -4.591 3.326 1.00 0.00 O ATOM 197 CB ALA A 180 -3.414 -4.928 4.206 1.00 0.00 C ATOM 0 H ALA A 180 -4.153 -3.088 2.800 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.946 -3.397 4.647 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -2.910 -5.673 4.822 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.215 -4.463 4.781 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.834 -5.411 3.324 1.00 0.00 H new ATOM 203 N LEU A 181 -1.637 -4.836 1.681 1.00 0.00 N ATOM 204 CA LEU A 181 -0.619 -5.423 0.755 1.00 0.00 C ATOM 205 C LEU A 181 0.431 -4.348 0.432 1.00 0.00 C ATOM 206 O LEU A 181 1.615 -4.633 0.404 1.00 0.00 O ATOM 207 CB LEU A 181 -1.403 -5.853 -0.500 1.00 0.00 C ATOM 208 CG LEU A 181 -0.551 -6.713 -1.450 1.00 0.00 C ATOM 209 CD1 LEU A 181 0.405 -5.829 -2.254 1.00 0.00 C ATOM 210 CD2 LEU A 181 0.256 -7.753 -0.662 1.00 0.00 C ATOM 0 H LEU A 181 -2.575 -4.751 1.290 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.088 -6.275 1.180 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.288 -6.414 -0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.753 -4.967 -1.030 1.00 0.00 H new ATOM 0 HG LEU A 181 -1.225 -7.230 -2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 181 1.001 -6.451 -2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.169 -5.113 -2.842 1.00 0.00 H new ATOM 0 HD13 LEU A 181 1.065 -5.293 -1.572 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.851 -8.351 -1.352 1.00 0.00 H new ATOM 0 HD22 LEU A 181 0.916 -7.245 0.041 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.426 -8.403 -0.114 1.00 0.00 H new ATOM 222 N LEU A 182 0.004 -3.121 0.205 1.00 0.00 N ATOM 223 CA LEU A 182 0.969 -2.012 -0.103 1.00 0.00 C ATOM 224 C LEU A 182 1.953 -1.836 1.064 1.00 0.00 C ATOM 225 O LEU A 182 3.121 -1.578 0.847 1.00 0.00 O ATOM 226 CB LEU A 182 0.110 -0.756 -0.290 1.00 0.00 C ATOM 227 CG LEU A 182 0.878 0.298 -1.092 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.841 -0.058 -2.582 1.00 0.00 C ATOM 229 CD2 LEU A 182 0.219 1.663 -0.882 1.00 0.00 C ATOM 0 H LEU A 182 -0.977 -2.841 0.221 1.00 0.00 H new ATOM 0 HA LEU A 182 1.563 -2.218 -0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.815 -1.013 -0.806 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.170 -0.350 0.682 1.00 0.00 H new ATOM 0 HG LEU A 182 1.914 0.329 -0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.389 0.694 -3.150 1.00 0.00 H new ATOM 0 HD12 LEU A 182 1.302 -1.034 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.194 -0.088 -2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 182 0.760 2.420 -1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.815 1.624 -1.223 1.00 0.00 H new ATOM 0 HD23 LEU A 182 0.242 1.919 0.177 1.00 0.00 H new ATOM 241 N SER A 183 1.496 -1.984 2.290 1.00 0.00 N ATOM 242 CA SER A 183 2.419 -1.838 3.464 1.00 0.00 C ATOM 243 C SER A 183 3.442 -2.981 3.457 1.00 0.00 C ATOM 244 O SER A 183 4.585 -2.801 3.830 1.00 0.00 O ATOM 245 CB SER A 183 1.542 -1.905 4.717 1.00 0.00 C ATOM 246 OG SER A 183 2.325 -1.546 5.851 1.00 0.00 O ATOM 0 H SER A 183 0.527 -2.199 2.526 1.00 0.00 H new ATOM 0 HA SER A 183 2.971 -0.899 3.431 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.692 -1.230 4.618 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.139 -2.910 4.841 1.00 0.00 H new ATOM 0 HG SER A 183 1.770 -1.585 6.658 1.00 0.00 H new ATOM 252 N CYS A 184 3.029 -4.145 3.023 1.00 0.00 N ATOM 253 CA CYS A 184 3.951 -5.321 2.965 1.00 0.00 C ATOM 254 C CYS A 184 4.952 -5.139 1.814 1.00 0.00 C ATOM 255 O CYS A 184 6.124 -5.427 1.964 1.00 0.00 O ATOM 256 CB CYS A 184 3.057 -6.541 2.715 1.00 0.00 C ATOM 257 SG CYS A 184 2.269 -7.045 4.265 1.00 0.00 S ATOM 0 H CYS A 184 2.079 -4.333 2.702 1.00 0.00 H new ATOM 0 HA CYS A 184 4.527 -5.436 3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.298 -6.302 1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.650 -7.363 2.313 1.00 0.00 H new ATOM 0 HG CYS A 184 1.510 -8.078 4.050 1.00 0.00 H new ATOM 263 N ILE A 185 4.497 -4.660 0.675 1.00 0.00 N ATOM 264 CA ILE A 185 5.425 -4.455 -0.491 1.00 0.00 C ATOM 265 C ILE A 185 6.241 -3.154 -0.368 1.00 0.00 C ATOM 266 O ILE A 185 7.141 -2.928 -1.157 1.00 0.00 O ATOM 267 CB ILE A 185 4.568 -4.453 -1.772 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.500 -3.351 -1.724 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.883 -5.811 -1.949 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.422 -2.640 -3.077 1.00 0.00 C ATOM 0 H ILE A 185 3.525 -4.403 0.502 1.00 0.00 H new ATOM 0 HA ILE A 185 6.157 -5.262 -0.518 1.00 0.00 H new ATOM 0 HB ILE A 185 5.231 -4.261 -2.616 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.531 -3.783 -1.474 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.741 -2.633 -0.940 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.280 -5.799 -2.857 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.639 -6.593 -2.026 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.242 -6.010 -1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.662 -1.860 -3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.389 -2.193 -3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 185 3.160 -3.360 -3.852 1.00 0.00 H new ATOM 282 N THR A 186 5.952 -2.306 0.594 1.00 0.00 N ATOM 283 CA THR A 186 6.731 -1.032 0.748 1.00 0.00 C ATOM 284 C THR A 186 7.761 -1.125 1.895 1.00 0.00 C ATOM 285 O THR A 186 8.440 -0.160 2.187 1.00 0.00 O ATOM 286 CB THR A 186 5.693 0.078 0.996 1.00 0.00 C ATOM 287 OG1 THR A 186 6.270 1.335 0.666 1.00 0.00 O ATOM 288 CG2 THR A 186 5.240 0.104 2.462 1.00 0.00 C ATOM 0 H THR A 186 5.209 -2.441 1.280 1.00 0.00 H new ATOM 0 HA THR A 186 7.318 -0.822 -0.146 1.00 0.00 H new ATOM 0 HB THR A 186 4.822 -0.122 0.372 1.00 0.00 H new ATOM 0 HG1 THR A 186 7.169 1.394 1.053 1.00 0.00 H new ATOM 0 HG21 THR A 186 4.508 0.899 2.602 1.00 0.00 H new ATOM 0 HG22 THR A 186 4.790 -0.854 2.721 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.101 0.286 3.106 1.00 0.00 H new ATOM 296 N VAL A 187 7.895 -2.260 2.549 1.00 0.00 N ATOM 297 CA VAL A 187 8.894 -2.372 3.665 1.00 0.00 C ATOM 298 C VAL A 187 10.339 -2.427 3.115 1.00 0.00 C ATOM 299 O VAL A 187 11.175 -1.670 3.575 1.00 0.00 O ATOM 300 CB VAL A 187 8.536 -3.653 4.442 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.628 -3.970 5.469 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.207 -3.455 5.180 1.00 0.00 C ATOM 0 H VAL A 187 7.360 -3.107 2.359 1.00 0.00 H new ATOM 0 HA VAL A 187 8.854 -1.500 4.318 1.00 0.00 H new ATOM 0 HB VAL A 187 8.451 -4.477 3.734 1.00 0.00 H new ATOM 0 HG11 VAL A 187 9.364 -4.877 6.012 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.578 -4.118 4.956 1.00 0.00 H new ATOM 0 HG13 VAL A 187 9.719 -3.141 6.171 1.00 0.00 H new ATOM 0 HG21 VAL A 187 6.957 -4.363 5.729 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.299 -2.623 5.878 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.419 -3.238 4.459 1.00 0.00 H new ATOM 312 N PRO A 188 10.608 -3.306 2.161 1.00 0.00 N ATOM 313 CA PRO A 188 11.987 -3.409 1.596 1.00 0.00 C ATOM 314 C PRO A 188 12.339 -2.256 0.636 1.00 0.00 C ATOM 315 O PRO A 188 13.479 -2.149 0.217 1.00 0.00 O ATOM 316 CB PRO A 188 11.978 -4.749 0.865 1.00 0.00 C ATOM 317 CG PRO A 188 10.548 -5.004 0.520 1.00 0.00 C ATOM 318 CD PRO A 188 9.696 -4.275 1.523 1.00 0.00 C ATOM 0 HA PRO A 188 12.744 -3.343 2.378 1.00 0.00 H new ATOM 0 HB2 PRO A 188 12.597 -4.712 -0.031 1.00 0.00 H new ATOM 0 HB3 PRO A 188 12.377 -5.543 1.496 1.00 0.00 H new ATOM 0 HG2 PRO A 188 10.331 -4.656 -0.490 1.00 0.00 H new ATOM 0 HG3 PRO A 188 10.334 -6.073 0.542 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.859 -3.771 1.039 1.00 0.00 H new ATOM 0 HD3 PRO A 188 9.273 -4.962 2.256 1.00 0.00 H new ATOM 326 N VAL A 189 11.403 -1.401 0.283 1.00 0.00 N ATOM 327 CA VAL A 189 11.736 -0.271 -0.656 1.00 0.00 C ATOM 328 C VAL A 189 12.749 0.689 -0.016 1.00 0.00 C ATOM 329 O VAL A 189 13.564 1.274 -0.705 1.00 0.00 O ATOM 330 CB VAL A 189 10.428 0.455 -1.040 1.00 0.00 C ATOM 331 CG1 VAL A 189 9.389 -0.545 -1.557 1.00 0.00 C ATOM 332 CG2 VAL A 189 9.845 1.218 0.155 1.00 0.00 C ATOM 0 H VAL A 189 10.434 -1.434 0.599 1.00 0.00 H new ATOM 0 HA VAL A 189 12.202 -0.665 -1.559 1.00 0.00 H new ATOM 0 HB VAL A 189 10.669 1.168 -1.828 1.00 0.00 H new ATOM 0 HG11 VAL A 189 8.474 -0.015 -1.822 1.00 0.00 H new ATOM 0 HG12 VAL A 189 9.781 -1.055 -2.437 1.00 0.00 H new ATOM 0 HG13 VAL A 189 9.171 -1.278 -0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 189 8.925 1.719 -0.147 1.00 0.00 H new ATOM 0 HG22 VAL A 189 9.630 0.519 0.963 1.00 0.00 H new ATOM 0 HG23 VAL A 189 10.565 1.960 0.500 1.00 0.00 H new ATOM 342 N SER A 190 12.711 0.838 1.288 1.00 0.00 N ATOM 343 CA SER A 190 13.682 1.745 1.983 1.00 0.00 C ATOM 344 C SER A 190 15.097 1.189 1.800 1.00 0.00 C ATOM 345 O SER A 190 16.028 1.913 1.498 1.00 0.00 O ATOM 346 CB SER A 190 13.291 1.740 3.463 1.00 0.00 C ATOM 347 OG SER A 190 12.074 2.455 3.630 1.00 0.00 O ATOM 0 H SER A 190 12.047 0.369 1.903 1.00 0.00 H new ATOM 0 HA SER A 190 13.660 2.759 1.582 1.00 0.00 H new ATOM 0 HB2 SER A 190 13.176 0.716 3.817 1.00 0.00 H new ATOM 0 HB3 SER A 190 14.080 2.197 4.061 1.00 0.00 H new ATOM 0 HG SER A 190 11.820 2.452 4.577 1.00 0.00 H new ATOM 353 N ALA A 191 15.236 -0.104 1.970 1.00 0.00 N ATOM 354 CA ALA A 191 16.564 -0.779 1.805 1.00 0.00 C ATOM 355 C ALA A 191 17.031 -0.679 0.346 1.00 0.00 C ATOM 356 O ALA A 191 18.214 -0.656 0.071 1.00 0.00 O ATOM 357 CB ALA A 191 16.342 -2.239 2.208 1.00 0.00 C ATOM 0 H ALA A 191 14.472 -0.731 2.221 1.00 0.00 H new ATOM 0 HA ALA A 191 17.336 -0.314 2.418 1.00 0.00 H new ATOM 0 HB1 ALA A 191 17.277 -2.790 2.110 1.00 0.00 H new ATOM 0 HB2 ALA A 191 16.002 -2.283 3.243 1.00 0.00 H new ATOM 0 HB3 ALA A 191 15.588 -2.685 1.559 1.00 0.00 H new ATOM 363 N ALA A 192 16.106 -0.608 -0.579 1.00 0.00 N ATOM 364 CA ALA A 192 16.469 -0.495 -2.027 1.00 0.00 C ATOM 365 C ALA A 192 17.009 0.917 -2.320 1.00 0.00 C ATOM 366 O ALA A 192 17.877 1.089 -3.155 1.00 0.00 O ATOM 367 CB ALA A 192 15.170 -0.754 -2.797 1.00 0.00 C ATOM 0 H ALA A 192 15.104 -0.624 -0.391 1.00 0.00 H new ATOM 0 HA ALA A 192 17.247 -1.202 -2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 192 15.362 -0.687 -3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 192 14.797 -1.750 -2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 192 14.425 -0.010 -2.515 1.00 0.00 H new ATOM 373 N GLN A 193 16.501 1.919 -1.635 1.00 0.00 N ATOM 374 CA GLN A 193 16.973 3.324 -1.857 1.00 0.00 C ATOM 375 C GLN A 193 18.309 3.576 -1.138 1.00 0.00 C ATOM 376 O GLN A 193 19.126 4.341 -1.614 1.00 0.00 O ATOM 377 CB GLN A 193 15.873 4.223 -1.279 1.00 0.00 C ATOM 378 CG GLN A 193 15.961 5.625 -1.897 1.00 0.00 C ATOM 379 CD GLN A 193 15.408 5.605 -3.326 1.00 0.00 C ATOM 380 OE1 GLN A 193 16.143 5.798 -4.273 1.00 0.00 O ATOM 381 NE2 GLN A 193 14.137 5.381 -3.528 1.00 0.00 N ATOM 0 H GLN A 193 15.774 1.820 -0.927 1.00 0.00 H new ATOM 0 HA GLN A 193 17.147 3.524 -2.914 1.00 0.00 H new ATOM 0 HB2 GLN A 193 14.894 3.789 -1.481 1.00 0.00 H new ATOM 0 HB3 GLN A 193 15.976 4.287 -0.196 1.00 0.00 H new ATOM 0 HG2 GLN A 193 15.398 6.334 -1.291 1.00 0.00 H new ATOM 0 HG3 GLN A 193 16.997 5.964 -1.904 1.00 0.00 H new ATOM 0 HE21 GLN A 193 13.516 5.218 -2.736 1.00 0.00 H new ATOM 0 HE22 GLN A 193 13.766 5.369 -4.478 1.00 0.00 H new ATOM 390 N VAL A 194 18.536 2.949 -0.004 1.00 0.00 N ATOM 391 CA VAL A 194 19.826 3.163 0.739 1.00 0.00 C ATOM 392 C VAL A 194 20.989 2.361 0.124 1.00 0.00 C ATOM 393 O VAL A 194 22.135 2.578 0.478 1.00 0.00 O ATOM 394 CB VAL A 194 19.581 2.748 2.203 1.00 0.00 C ATOM 395 CG1 VAL A 194 18.510 3.643 2.836 1.00 0.00 C ATOM 396 CG2 VAL A 194 19.129 1.287 2.291 1.00 0.00 C ATOM 0 H VAL A 194 17.886 2.300 0.439 1.00 0.00 H new ATOM 0 HA VAL A 194 20.120 4.211 0.675 1.00 0.00 H new ATOM 0 HB VAL A 194 20.521 2.861 2.743 1.00 0.00 H new ATOM 0 HG11 VAL A 194 18.347 3.339 3.870 1.00 0.00 H new ATOM 0 HG12 VAL A 194 18.842 4.681 2.811 1.00 0.00 H new ATOM 0 HG13 VAL A 194 17.579 3.546 2.278 1.00 0.00 H new ATOM 0 HG21 VAL A 194 18.963 1.020 3.335 1.00 0.00 H new ATOM 0 HG22 VAL A 194 18.202 1.159 1.732 1.00 0.00 H new ATOM 0 HG23 VAL A 194 19.900 0.642 1.869 1.00 0.00 H new ATOM 406 N LYS A 195 20.713 1.450 -0.782 1.00 0.00 N ATOM 407 CA LYS A 195 21.805 0.647 -1.412 1.00 0.00 C ATOM 408 C LYS A 195 22.077 1.156 -2.837 1.00 0.00 C ATOM 409 O LYS A 195 23.088 1.812 -3.019 1.00 0.00 O ATOM 410 CB LYS A 195 21.298 -0.805 -1.409 1.00 0.00 C ATOM 411 CG LYS A 195 22.485 -1.773 -1.495 1.00 0.00 C ATOM 412 CD LYS A 195 22.811 -2.084 -2.961 1.00 0.00 C ATOM 413 CE LYS A 195 24.086 -1.337 -3.383 1.00 0.00 C ATOM 414 NZ LYS A 195 23.805 -0.777 -4.738 1.00 0.00 N ATOM 415 OXT LYS A 195 21.283 0.884 -3.726 1.00 0.00 O ATOM 0 H LYS A 195 19.773 1.230 -1.111 1.00 0.00 H new ATOM 0 HA LYS A 195 22.749 0.728 -0.874 1.00 0.00 H new ATOM 0 HB2 LYS A 195 20.726 -0.998 -0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 195 20.625 -0.966 -2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 195 23.356 -1.336 -1.006 1.00 0.00 H new ATOM 0 HG3 LYS A 195 22.250 -2.695 -0.964 1.00 0.00 H new ATOM 0 HD2 LYS A 195 22.948 -3.157 -3.092 1.00 0.00 H new ATOM 0 HD3 LYS A 195 21.978 -1.788 -3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 195 24.326 -0.544 -2.675 1.00 0.00 H new ATOM 0 HE3 LYS A 195 24.942 -2.011 -3.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 24.466 0.001 -4.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 23.923 -1.523 -5.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 22.829 -0.418 -4.770 1.00 0.00 H new TER 429 LYS A 195