USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 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+ 156:sc= 0.0127 (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 90:sc= 0.942 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 195 LYS NZ :NH3+ -174:sc= 0.589 (180deg=0.515) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.858 0.449 3.018 1.00 0.00 N ATOM 2 CA LYS A 1 -17.073 1.301 3.211 1.00 0.00 C ATOM 3 C LYS A 1 -18.074 1.062 2.072 1.00 0.00 C ATOM 4 O LYS A 1 -17.789 0.341 1.130 1.00 0.00 O ATOM 5 CB LYS A 1 -16.569 2.752 3.189 1.00 0.00 C ATOM 6 CG LYS A 1 -16.602 3.336 4.605 1.00 0.00 C ATOM 7 CD LYS A 1 -16.402 4.855 4.547 1.00 0.00 C ATOM 8 CE LYS A 1 -14.903 5.183 4.530 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.812 6.665 4.682 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.050 0.879 3.512 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.035 -0.500 3.404 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.643 0.375 2.003 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.587 1.070 4.144 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.553 2.788 2.795 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.190 3.352 2.524 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.554 3.104 5.082 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.821 2.880 5.214 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.882 5.260 3.656 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.877 5.326 5.407 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.382 4.674 5.340 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.441 4.856 3.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.813 6.954 4.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.309 7.126 3.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.251 6.949 5.581 1.00 0.00 H new ATOM 22 N LYS A 2 -19.237 1.666 2.153 1.00 0.00 N ATOM 23 CA LYS A 2 -20.265 1.488 1.080 1.00 0.00 C ATOM 24 C LYS A 2 -19.933 2.407 -0.107 1.00 0.00 C ATOM 25 O LYS A 2 -20.505 3.472 -0.266 1.00 0.00 O ATOM 26 CB LYS A 2 -21.602 1.864 1.733 1.00 0.00 C ATOM 27 CG LYS A 2 -22.760 1.483 0.808 1.00 0.00 C ATOM 28 CD LYS A 2 -24.090 1.915 1.438 1.00 0.00 C ATOM 29 CE LYS A 2 -25.013 2.503 0.362 1.00 0.00 C ATOM 30 NZ LYS A 2 -24.956 3.985 0.541 1.00 0.00 N ATOM 0 H LYS A 2 -19.518 2.277 2.920 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.298 0.471 0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -21.706 1.352 2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -21.627 2.934 1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -22.635 1.961 -0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -22.761 0.407 0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -24.571 1.061 1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -23.909 2.655 2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -24.682 2.217 -0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -26.032 2.134 0.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -25.566 4.444 -0.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -25.285 4.232 1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -23.977 4.312 0.417 1.00 0.00 H new ATOM 44 N GLY A 171 -19.003 1.997 -0.937 1.00 0.00 N ATOM 45 CA GLY A 171 -18.611 2.826 -2.118 1.00 0.00 C ATOM 46 C GLY A 171 -17.386 2.207 -2.800 1.00 0.00 C ATOM 47 O GLY A 171 -17.488 1.665 -3.885 1.00 0.00 O ATOM 0 H GLY A 171 -18.496 1.117 -0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -19.440 2.887 -2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -18.387 3.845 -1.801 1.00 0.00 H new ATOM 51 N PHE A 172 -16.236 2.283 -2.168 1.00 0.00 N ATOM 52 CA PHE A 172 -14.996 1.698 -2.771 1.00 0.00 C ATOM 53 C PHE A 172 -14.396 0.643 -1.825 1.00 0.00 C ATOM 54 O PHE A 172 -13.495 0.941 -1.059 1.00 0.00 O ATOM 55 CB PHE A 172 -14.036 2.881 -2.976 1.00 0.00 C ATOM 56 CG PHE A 172 -14.536 3.764 -4.099 1.00 0.00 C ATOM 57 CD1 PHE A 172 -14.370 3.369 -5.434 1.00 0.00 C ATOM 58 CD2 PHE A 172 -15.168 4.978 -3.805 1.00 0.00 C ATOM 59 CE1 PHE A 172 -14.834 4.186 -6.469 1.00 0.00 C ATOM 60 CE2 PHE A 172 -15.633 5.795 -4.842 1.00 0.00 C ATOM 61 CZ PHE A 172 -15.465 5.400 -6.174 1.00 0.00 C ATOM 0 H PHE A 172 -16.104 2.726 -1.259 1.00 0.00 H new ATOM 0 HA PHE A 172 -15.195 1.191 -3.715 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -13.956 3.459 -2.055 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -13.037 2.513 -3.209 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -13.883 2.433 -5.663 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -15.297 5.284 -2.777 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -14.706 3.880 -7.497 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -16.122 6.731 -4.614 1.00 0.00 H new ATOM 0 HZ PHE A 172 -15.822 6.032 -6.974 1.00 0.00 H new ATOM 71 N PRO A 173 -14.917 -0.564 -1.907 1.00 0.00 N ATOM 72 CA PRO A 173 -14.426 -1.679 -1.048 1.00 0.00 C ATOM 73 C PRO A 173 -13.192 -2.351 -1.674 1.00 0.00 C ATOM 74 O PRO A 173 -12.654 -1.881 -2.661 1.00 0.00 O ATOM 75 CB PRO A 173 -15.619 -2.634 -1.005 1.00 0.00 C ATOM 76 CG PRO A 173 -16.407 -2.363 -2.250 1.00 0.00 C ATOM 77 CD PRO A 173 -16.003 -1.016 -2.790 1.00 0.00 C ATOM 0 HA PRO A 173 -14.107 -1.354 -0.058 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -15.288 -3.672 -0.971 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -16.224 -2.463 -0.115 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -16.221 -3.139 -2.992 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -17.475 -2.379 -2.033 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.666 -1.090 -3.824 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.840 -0.318 -2.776 1.00 0.00 H new ATOM 85 N PHE A 174 -12.745 -3.446 -1.091 1.00 0.00 N ATOM 86 CA PHE A 174 -11.541 -4.196 -1.596 1.00 0.00 C ATOM 87 C PHE A 174 -10.260 -3.337 -1.568 1.00 0.00 C ATOM 88 O PHE A 174 -9.259 -3.705 -2.156 1.00 0.00 O ATOM 89 CB PHE A 174 -11.878 -4.639 -3.030 1.00 0.00 C ATOM 90 CG PHE A 174 -11.844 -6.148 -3.111 1.00 0.00 C ATOM 91 CD1 PHE A 174 -13.003 -6.889 -2.849 1.00 0.00 C ATOM 92 CD2 PHE A 174 -10.654 -6.805 -3.447 1.00 0.00 C ATOM 93 CE1 PHE A 174 -12.972 -8.286 -2.924 1.00 0.00 C ATOM 94 CE2 PHE A 174 -10.623 -8.202 -3.520 1.00 0.00 C ATOM 95 CZ PHE A 174 -11.782 -8.943 -3.259 1.00 0.00 C ATOM 0 H PHE A 174 -13.176 -3.861 -0.265 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.331 -5.050 -0.952 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.864 -4.271 -3.314 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -11.163 -4.210 -3.732 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -13.921 -6.382 -2.589 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -9.760 -6.234 -3.650 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -13.866 -8.857 -2.723 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -9.705 -8.709 -3.778 1.00 0.00 H new ATOM 0 HZ PHE A 174 -11.758 -10.021 -3.316 1.00 0.00 H new ATOM 105 N SER A 175 -10.277 -2.210 -0.888 1.00 0.00 N ATOM 106 CA SER A 175 -9.065 -1.336 -0.812 1.00 0.00 C ATOM 107 C SER A 175 -8.294 -1.608 0.482 1.00 0.00 C ATOM 108 O SER A 175 -7.082 -1.497 0.518 1.00 0.00 O ATOM 109 CB SER A 175 -9.581 0.103 -0.854 1.00 0.00 C ATOM 110 OG SER A 175 -8.618 0.919 -1.506 1.00 0.00 O ATOM 0 H SER A 175 -11.088 -1.859 -0.379 1.00 0.00 H new ATOM 0 HA SER A 175 -8.375 -1.528 -1.634 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.533 0.147 -1.384 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.762 0.468 0.157 1.00 0.00 H new ATOM 0 HG SER A 175 -8.941 1.844 -1.539 1.00 0.00 H new ATOM 116 N ILE A 176 -8.994 -1.964 1.536 1.00 0.00 N ATOM 117 CA ILE A 176 -8.326 -2.254 2.851 1.00 0.00 C ATOM 118 C ILE A 176 -7.229 -3.323 2.679 1.00 0.00 C ATOM 119 O ILE A 176 -6.176 -3.227 3.281 1.00 0.00 O ATOM 120 CB ILE A 176 -9.445 -2.716 3.806 1.00 0.00 C ATOM 121 CG1 ILE A 176 -8.873 -2.893 5.218 1.00 0.00 C ATOM 122 CG2 ILE A 176 -10.065 -4.042 3.339 1.00 0.00 C ATOM 123 CD1 ILE A 176 -10.007 -2.881 6.245 1.00 0.00 C ATOM 0 H ILE A 176 -10.009 -2.067 1.542 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.823 -1.375 3.254 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.225 -1.954 3.809 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -8.323 -3.832 5.282 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -8.165 -2.093 5.436 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.850 -4.341 4.033 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.490 -3.914 2.343 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -9.295 -4.813 3.309 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -9.593 -3.007 7.245 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -10.538 -1.931 6.189 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -10.699 -3.696 6.033 1.00 0.00 H new ATOM 135 N PHE A 177 -7.464 -4.319 1.851 1.00 0.00 N ATOM 136 CA PHE A 177 -6.444 -5.386 1.613 1.00 0.00 C ATOM 137 C PHE A 177 -5.322 -4.805 0.743 1.00 0.00 C ATOM 138 O PHE A 177 -4.172 -5.160 0.903 1.00 0.00 O ATOM 139 CB PHE A 177 -7.183 -6.510 0.875 1.00 0.00 C ATOM 140 CG PHE A 177 -6.423 -7.807 1.029 1.00 0.00 C ATOM 141 CD1 PHE A 177 -6.692 -8.648 2.113 1.00 0.00 C ATOM 142 CD2 PHE A 177 -5.452 -8.168 0.087 1.00 0.00 C ATOM 143 CE1 PHE A 177 -5.991 -9.851 2.258 1.00 0.00 C ATOM 144 CE2 PHE A 177 -4.751 -9.370 0.230 1.00 0.00 C ATOM 145 CZ PHE A 177 -5.020 -10.212 1.316 1.00 0.00 C ATOM 0 H PHE A 177 -8.331 -4.435 1.326 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.996 -5.759 2.534 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.191 -6.619 1.274 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.284 -6.260 -0.181 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -7.441 -8.369 2.839 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -5.244 -7.518 -0.750 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -6.199 -10.500 3.096 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -4.002 -9.649 -0.497 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.479 -11.140 1.427 1.00 0.00 H new ATOM 155 N LEU A 178 -5.659 -3.906 -0.160 1.00 0.00 N ATOM 156 CA LEU A 178 -4.640 -3.267 -1.045 1.00 0.00 C ATOM 157 C LEU A 178 -3.679 -2.456 -0.178 1.00 0.00 C ATOM 158 O LEU A 178 -2.485 -2.487 -0.387 1.00 0.00 O ATOM 159 CB LEU A 178 -5.425 -2.364 -2.004 1.00 0.00 C ATOM 160 CG LEU A 178 -4.662 -2.214 -3.321 1.00 0.00 C ATOM 161 CD1 LEU A 178 -4.822 -3.484 -4.162 1.00 0.00 C ATOM 162 CD2 LEU A 178 -5.230 -1.023 -4.094 1.00 0.00 C ATOM 0 H LEU A 178 -6.615 -3.587 -0.318 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.048 -3.991 -1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.411 -2.789 -2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -5.580 -1.385 -1.550 1.00 0.00 H new ATOM 0 HG LEU A 178 -3.605 -2.053 -3.111 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -4.276 -3.371 -5.099 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -4.425 -4.337 -3.612 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -5.878 -3.649 -4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -4.691 -0.909 -5.035 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -6.287 -1.193 -4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -5.118 -0.116 -3.500 1.00 0.00 H new ATOM 174 N LEU A 179 -4.203 -1.755 0.800 1.00 0.00 N ATOM 175 CA LEU A 179 -3.341 -0.946 1.720 1.00 0.00 C ATOM 176 C LEU A 179 -2.472 -1.922 2.520 1.00 0.00 C ATOM 177 O LEU A 179 -1.280 -1.713 2.660 1.00 0.00 O ATOM 178 CB LEU A 179 -4.293 -0.169 2.640 1.00 0.00 C ATOM 179 CG LEU A 179 -4.560 1.223 2.055 1.00 0.00 C ATOM 180 CD1 LEU A 179 -5.802 1.178 1.160 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.790 2.222 3.195 1.00 0.00 C ATOM 0 H LEU A 179 -5.202 -1.709 1.002 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.689 -0.250 1.193 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.231 -0.713 2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -3.858 -0.078 3.635 1.00 0.00 H new ATOM 0 HG LEU A 179 -3.699 1.535 1.464 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -5.988 2.169 0.746 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -5.639 0.470 0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -6.663 0.863 1.749 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -4.980 3.211 2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.649 1.907 3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -3.905 2.259 3.830 1.00 0.00 H new ATOM 193 N ALA A 180 -3.058 -2.996 3.017 1.00 0.00 N ATOM 194 CA ALA A 180 -2.266 -4.009 3.784 1.00 0.00 C ATOM 195 C ALA A 180 -1.194 -4.561 2.832 1.00 0.00 C ATOM 196 O ALA A 180 -0.038 -4.694 3.194 1.00 0.00 O ATOM 197 CB ALA A 180 -3.260 -5.104 4.192 1.00 0.00 C ATOM 0 H ALA A 180 -4.051 -3.209 2.921 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.776 -3.604 4.669 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -2.739 -5.876 4.758 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.046 -4.670 4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.702 -5.545 3.299 1.00 0.00 H new ATOM 203 N LEU A 181 -1.583 -4.852 1.606 1.00 0.00 N ATOM 204 CA LEU A 181 -0.607 -5.368 0.593 1.00 0.00 C ATOM 205 C LEU A 181 0.445 -4.275 0.332 1.00 0.00 C ATOM 206 O LEU A 181 1.620 -4.561 0.211 1.00 0.00 O ATOM 207 CB LEU A 181 -1.434 -5.647 -0.677 1.00 0.00 C ATOM 208 CG LEU A 181 -0.872 -6.837 -1.470 1.00 0.00 C ATOM 209 CD1 LEU A 181 0.519 -6.505 -2.016 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.787 -8.081 -0.577 1.00 0.00 C ATOM 0 H LEU A 181 -2.540 -4.752 1.266 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.087 -6.268 0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.469 -5.850 -0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.441 -4.759 -1.309 1.00 0.00 H new ATOM 0 HG LEU A 181 -1.544 -7.040 -2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 181 0.903 -7.358 -2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 181 0.454 -5.639 -2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 181 1.191 -6.282 -1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.387 -8.916 -1.153 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -0.131 -7.877 0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -1.782 -8.336 -0.212 1.00 0.00 H new ATOM 222 N LEU A 182 0.014 -3.030 0.256 1.00 0.00 N ATOM 223 CA LEU A 182 0.954 -1.880 0.011 1.00 0.00 C ATOM 224 C LEU A 182 1.954 -1.714 1.171 1.00 0.00 C ATOM 225 O LEU A 182 3.071 -1.279 0.960 1.00 0.00 O ATOM 226 CB LEU A 182 0.063 -0.636 -0.117 1.00 0.00 C ATOM 227 CG LEU A 182 0.116 -0.090 -1.548 1.00 0.00 C ATOM 228 CD1 LEU A 182 -0.496 -1.102 -2.524 1.00 0.00 C ATOM 229 CD2 LEU A 182 -0.676 1.217 -1.619 1.00 0.00 C ATOM 0 H LEU A 182 -0.965 -2.760 0.355 1.00 0.00 H new ATOM 0 HA LEU A 182 1.552 -2.046 -0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.965 -0.887 0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.393 0.130 0.584 1.00 0.00 H new ATOM 0 HG LEU A 182 1.156 0.087 -1.822 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -0.452 -0.702 -3.537 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.064 -2.036 -2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -1.535 -1.288 -2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -0.641 1.609 -2.635 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -1.712 1.030 -1.338 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -0.240 1.944 -0.934 1.00 0.00 H new ATOM 241 N SER A 183 1.579 -2.057 2.384 1.00 0.00 N ATOM 242 CA SER A 183 2.533 -1.919 3.534 1.00 0.00 C ATOM 243 C SER A 183 3.591 -3.027 3.448 1.00 0.00 C ATOM 244 O SER A 183 4.739 -2.832 3.803 1.00 0.00 O ATOM 245 CB SER A 183 1.693 -2.055 4.809 1.00 0.00 C ATOM 246 OG SER A 183 2.505 -1.777 5.947 1.00 0.00 O ATOM 0 H SER A 183 0.659 -2.424 2.626 1.00 0.00 H new ATOM 0 HA SER A 183 3.056 -0.963 3.524 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.848 -1.367 4.775 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.282 -3.062 4.880 1.00 0.00 H new ATOM 0 HG SER A 183 1.967 -1.863 6.762 1.00 0.00 H new ATOM 252 N CYS A 184 3.196 -4.181 2.969 1.00 0.00 N ATOM 253 CA CYS A 184 4.138 -5.336 2.830 1.00 0.00 C ATOM 254 C CYS A 184 5.102 -5.095 1.658 1.00 0.00 C ATOM 255 O CYS A 184 6.284 -5.348 1.776 1.00 0.00 O ATOM 256 CB CYS A 184 3.254 -6.557 2.560 1.00 0.00 C ATOM 257 SG CYS A 184 2.438 -7.067 4.093 1.00 0.00 S ATOM 0 H CYS A 184 2.243 -4.375 2.663 1.00 0.00 H new ATOM 0 HA CYS A 184 4.749 -5.474 3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.509 -6.318 1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.857 -7.376 2.168 1.00 0.00 H new ATOM 0 HG CYS A 184 1.686 -8.102 3.861 1.00 0.00 H new ATOM 263 N ILE A 185 4.608 -4.610 0.536 1.00 0.00 N ATOM 264 CA ILE A 185 5.506 -4.353 -0.645 1.00 0.00 C ATOM 265 C ILE A 185 6.496 -3.212 -0.358 1.00 0.00 C ATOM 266 O ILE A 185 7.548 -3.143 -0.964 1.00 0.00 O ATOM 267 CB ILE A 185 4.609 -4.028 -1.857 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.736 -2.796 -1.584 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.707 -5.223 -2.180 1.00 0.00 C ATOM 270 CD1 ILE A 185 4.338 -1.562 -2.262 1.00 0.00 C ATOM 0 H ILE A 185 3.625 -4.382 0.387 1.00 0.00 H new ATOM 0 HA ILE A 185 6.109 -5.236 -0.854 1.00 0.00 H new ATOM 0 HB ILE A 185 5.259 -3.816 -2.706 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.726 -2.968 -1.955 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.657 -2.628 -0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.078 -4.983 -3.037 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.323 -6.091 -2.414 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.077 -5.447 -1.319 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.710 -0.694 -2.061 1.00 0.00 H new ATOM 0 HD12 ILE A 185 5.339 -1.384 -1.870 1.00 0.00 H new ATOM 0 HD13 ILE A 185 4.394 -1.729 -3.338 1.00 0.00 H new ATOM 282 N THR A 186 6.176 -2.331 0.559 1.00 0.00 N ATOM 283 CA THR A 186 7.104 -1.200 0.893 1.00 0.00 C ATOM 284 C THR A 186 8.276 -1.705 1.757 1.00 0.00 C ATOM 285 O THR A 186 9.341 -1.117 1.746 1.00 0.00 O ATOM 286 CB THR A 186 6.250 -0.167 1.646 1.00 0.00 C ATOM 287 OG1 THR A 186 5.329 0.422 0.737 1.00 0.00 O ATOM 288 CG2 THR A 186 7.131 0.937 2.243 1.00 0.00 C ATOM 0 H THR A 186 5.308 -2.345 1.094 1.00 0.00 H new ATOM 0 HA THR A 186 7.549 -0.759 0.001 1.00 0.00 H new ATOM 0 HB THR A 186 5.723 -0.673 2.455 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.497 -0.096 0.732 1.00 0.00 H new ATOM 0 HG21 THR A 186 6.505 1.656 2.771 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.844 0.496 2.940 1.00 0.00 H new ATOM 0 HG23 THR A 186 7.671 1.444 1.443 1.00 0.00 H new ATOM 296 N VAL A 187 8.095 -2.781 2.500 1.00 0.00 N ATOM 297 CA VAL A 187 9.204 -3.319 3.360 1.00 0.00 C ATOM 298 C VAL A 187 10.459 -3.617 2.510 1.00 0.00 C ATOM 299 O VAL A 187 11.515 -3.095 2.820 1.00 0.00 O ATOM 300 CB VAL A 187 8.653 -4.586 4.038 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.755 -5.265 4.859 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.500 -4.207 4.974 1.00 0.00 C ATOM 0 H VAL A 187 7.224 -3.309 2.546 1.00 0.00 H new ATOM 0 HA VAL A 187 9.516 -2.594 4.111 1.00 0.00 H new ATOM 0 HB VAL A 187 8.299 -5.271 3.268 1.00 0.00 H new ATOM 0 HG11 VAL A 187 9.355 -6.160 5.335 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.580 -5.541 4.203 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.115 -4.577 5.624 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.111 -5.105 5.454 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.862 -3.517 5.736 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.707 -3.730 4.399 1.00 0.00 H new ATOM 312 N PRO A 188 10.330 -4.423 1.466 1.00 0.00 N ATOM 313 CA PRO A 188 11.507 -4.736 0.602 1.00 0.00 C ATOM 314 C PRO A 188 11.993 -3.482 -0.142 1.00 0.00 C ATOM 315 O PRO A 188 13.156 -3.380 -0.486 1.00 0.00 O ATOM 316 CB PRO A 188 10.987 -5.811 -0.354 1.00 0.00 C ATOM 317 CG PRO A 188 9.513 -5.595 -0.392 1.00 0.00 C ATOM 318 CD PRO A 188 9.124 -5.114 0.978 1.00 0.00 C ATOM 0 HA PRO A 188 12.373 -5.080 1.168 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.429 -5.708 -1.345 1.00 0.00 H new ATOM 0 HB3 PRO A 188 11.233 -6.811 0.002 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.247 -4.861 -1.152 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.991 -6.518 -0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.267 -4.442 0.937 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.848 -5.943 1.629 1.00 0.00 H new ATOM 326 N VAL A 189 11.117 -2.530 -0.377 1.00 0.00 N ATOM 327 CA VAL A 189 11.516 -1.268 -1.084 1.00 0.00 C ATOM 328 C VAL A 189 12.466 -0.473 -0.180 1.00 0.00 C ATOM 329 O VAL A 189 13.476 0.032 -0.629 1.00 0.00 O ATOM 330 CB VAL A 189 10.216 -0.492 -1.358 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.536 0.889 -1.948 1.00 0.00 C ATOM 332 CG2 VAL A 189 9.350 -1.267 -2.356 1.00 0.00 C ATOM 0 H VAL A 189 10.134 -2.574 -0.107 1.00 0.00 H new ATOM 0 HA VAL A 189 12.038 -1.461 -2.021 1.00 0.00 H new ATOM 0 HB VAL A 189 9.680 -0.370 -0.417 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.608 1.428 -2.137 1.00 0.00 H new ATOM 0 HG12 VAL A 189 11.146 1.454 -1.243 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.082 0.767 -2.883 1.00 0.00 H new ATOM 0 HG21 VAL A 189 8.431 -0.713 -2.547 1.00 0.00 H new ATOM 0 HG22 VAL A 189 9.897 -1.395 -3.290 1.00 0.00 H new ATOM 0 HG23 VAL A 189 9.105 -2.245 -1.942 1.00 0.00 H new ATOM 342 N SER A 190 12.142 -0.379 1.086 1.00 0.00 N ATOM 343 CA SER A 190 13.011 0.367 2.056 1.00 0.00 C ATOM 344 C SER A 190 14.369 -0.337 2.196 1.00 0.00 C ATOM 345 O SER A 190 15.390 0.303 2.365 1.00 0.00 O ATOM 346 CB SER A 190 12.257 0.366 3.387 1.00 0.00 C ATOM 347 OG SER A 190 11.231 1.351 3.345 1.00 0.00 O ATOM 0 H SER A 190 11.304 -0.791 1.496 1.00 0.00 H new ATOM 0 HA SER A 190 13.211 1.385 1.721 1.00 0.00 H new ATOM 0 HB2 SER A 190 11.826 -0.618 3.573 1.00 0.00 H new ATOM 0 HB3 SER A 190 12.944 0.574 4.208 1.00 0.00 H new ATOM 0 HG SER A 190 10.744 1.353 4.195 1.00 0.00 H new ATOM 353 N ALA A 191 14.376 -1.646 2.116 1.00 0.00 N ATOM 354 CA ALA A 191 15.654 -2.426 2.231 1.00 0.00 C ATOM 355 C ALA A 191 16.536 -2.228 0.985 1.00 0.00 C ATOM 356 O ALA A 191 17.737 -2.427 1.037 1.00 0.00 O ATOM 357 CB ALA A 191 15.228 -3.891 2.365 1.00 0.00 C ATOM 0 H ALA A 191 13.542 -2.216 1.974 1.00 0.00 H new ATOM 0 HA ALA A 191 16.248 -2.097 3.084 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.113 -4.521 2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.608 -4.010 3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.659 -4.187 1.483 1.00 0.00 H new ATOM 363 N ALA A 192 15.941 -1.837 -0.121 1.00 0.00 N ATOM 364 CA ALA A 192 16.706 -1.611 -1.393 1.00 0.00 C ATOM 365 C ALA A 192 17.778 -0.515 -1.228 1.00 0.00 C ATOM 366 O ALA A 192 18.777 -0.534 -1.923 1.00 0.00 O ATOM 367 CB ALA A 192 15.662 -1.186 -2.429 1.00 0.00 C ATOM 0 H ALA A 192 14.939 -1.662 -0.196 1.00 0.00 H new ATOM 0 HA ALA A 192 17.240 -2.513 -1.692 1.00 0.00 H new ATOM 0 HB1 ALA A 192 16.152 -1.004 -3.386 1.00 0.00 H new ATOM 0 HB2 ALA A 192 14.922 -1.978 -2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 192 15.168 -0.274 -2.095 1.00 0.00 H new ATOM 373 N GLN A 193 17.590 0.428 -0.326 1.00 0.00 N ATOM 374 CA GLN A 193 18.616 1.508 -0.133 1.00 0.00 C ATOM 375 C GLN A 193 19.926 0.932 0.440 1.00 0.00 C ATOM 376 O GLN A 193 20.980 1.518 0.263 1.00 0.00 O ATOM 377 CB GLN A 193 17.994 2.519 0.844 1.00 0.00 C ATOM 378 CG GLN A 193 18.350 3.945 0.402 1.00 0.00 C ATOM 379 CD GLN A 193 17.823 4.964 1.421 1.00 0.00 C ATOM 380 OE1 GLN A 193 16.665 4.928 1.792 1.00 0.00 O ATOM 381 NE2 GLN A 193 18.625 5.879 1.891 1.00 0.00 N ATOM 0 H GLN A 193 16.773 0.495 0.281 1.00 0.00 H new ATOM 0 HA GLN A 193 18.873 1.978 -1.082 1.00 0.00 H new ATOM 0 HB2 GLN A 193 16.911 2.395 0.872 1.00 0.00 H new ATOM 0 HB3 GLN A 193 18.361 2.338 1.854 1.00 0.00 H new ATOM 0 HG2 GLN A 193 19.431 4.044 0.304 1.00 0.00 H new ATOM 0 HG3 GLN A 193 17.921 4.147 -0.580 1.00 0.00 H new ATOM 0 HE21 GLN A 193 19.597 5.913 1.583 1.00 0.00 H new ATOM 0 HE22 GLN A 193 18.280 6.561 2.567 1.00 0.00 H new ATOM 390 N VAL A 194 19.873 -0.196 1.118 1.00 0.00 N ATOM 391 CA VAL A 194 21.115 -0.805 1.696 1.00 0.00 C ATOM 392 C VAL A 194 21.515 -2.033 0.874 1.00 0.00 C ATOM 393 O VAL A 194 22.602 -2.098 0.332 1.00 0.00 O ATOM 394 CB VAL A 194 20.760 -1.203 3.140 1.00 0.00 C ATOM 395 CG1 VAL A 194 22.009 -1.718 3.861 1.00 0.00 C ATOM 396 CG2 VAL A 194 20.215 0.010 3.901 1.00 0.00 C ATOM 0 H VAL A 194 19.017 -0.721 1.295 1.00 0.00 H new ATOM 0 HA VAL A 194 21.958 -0.114 1.680 1.00 0.00 H new ATOM 0 HB VAL A 194 20.003 -1.986 3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 194 21.750 -1.998 4.882 1.00 0.00 H new ATOM 0 HG12 VAL A 194 22.400 -2.588 3.334 1.00 0.00 H new ATOM 0 HG13 VAL A 194 22.767 -0.935 3.880 1.00 0.00 H new ATOM 0 HG21 VAL A 194 19.967 -0.282 4.921 1.00 0.00 H new ATOM 0 HG22 VAL A 194 20.970 0.796 3.922 1.00 0.00 H new ATOM 0 HG23 VAL A 194 19.320 0.381 3.402 1.00 0.00 H new ATOM 406 N LYS A 195 20.632 -2.993 0.787 1.00 0.00 N ATOM 407 CA LYS A 195 20.911 -4.242 0.009 1.00 0.00 C ATOM 408 C LYS A 195 20.495 -4.062 -1.460 1.00 0.00 C ATOM 409 O LYS A 195 21.287 -4.406 -2.319 1.00 0.00 O ATOM 410 CB LYS A 195 20.081 -5.342 0.686 1.00 0.00 C ATOM 411 CG LYS A 195 20.344 -6.695 0.010 1.00 0.00 C ATOM 412 CD LYS A 195 19.157 -7.070 -0.886 1.00 0.00 C ATOM 413 CE LYS A 195 19.652 -7.837 -2.120 1.00 0.00 C ATOM 414 NZ LYS A 195 19.867 -6.808 -3.181 1.00 0.00 N ATOM 415 OXT LYS A 195 19.394 -3.595 -1.704 1.00 0.00 O ATOM 0 H LYS A 195 19.713 -2.966 1.229 1.00 0.00 H new ATOM 0 HA LYS A 195 21.972 -4.492 0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 195 20.335 -5.400 1.744 1.00 0.00 H new ATOM 0 HB3 LYS A 195 19.021 -5.097 0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 195 21.257 -6.644 -0.583 1.00 0.00 H new ATOM 0 HG3 LYS A 195 20.498 -7.465 0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 195 18.448 -7.682 -0.328 1.00 0.00 H new ATOM 0 HD3 LYS A 195 18.626 -6.170 -1.196 1.00 0.00 H new ATOM 0 HE2 LYS A 195 20.576 -8.373 -1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 195 18.920 -8.579 -2.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 20.107 -7.278 -4.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 18.998 -6.250 -3.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 20.646 -6.178 -2.901 1.00 0.00 H new TER 429 LYS A 195