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 Set 1.1: A 2 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.102) USER MOD Set 1.2: A 175 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 135:sc= -0.0907 (180deg=-0.807) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=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 105:sc= 0.364 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.987 5.076 8.029 1.00 0.00 N ATOM 2 CA LYS A 1 -13.237 5.207 7.214 1.00 0.00 C ATOM 3 C LYS A 1 -12.892 5.342 5.722 1.00 0.00 C ATOM 4 O LYS A 1 -11.963 6.040 5.358 1.00 0.00 O ATOM 5 CB LYS A 1 -13.976 6.454 7.741 1.00 0.00 C ATOM 6 CG LYS A 1 -13.194 7.744 7.442 1.00 0.00 C ATOM 7 CD LYS A 1 -13.706 8.883 8.335 1.00 0.00 C ATOM 8 CE LYS A 1 -14.348 9.983 7.477 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.243 10.926 7.124 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.051 5.692 8.864 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.874 4.089 8.335 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.167 5.356 7.454 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.870 4.324 7.307 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.964 6.512 7.284 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.127 6.361 8.816 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.130 7.584 7.616 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.308 8.014 6.392 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.434 8.496 9.048 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.882 9.299 8.915 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.804 9.563 6.581 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.138 10.495 8.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.620 11.699 6.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.832 11.320 7.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.508 10.416 6.593 1.00 0.00 H new ATOM 22 N LYS A 2 -13.633 4.676 4.866 1.00 0.00 N ATOM 23 CA LYS A 2 -13.360 4.751 3.394 1.00 0.00 C ATOM 24 C LYS A 2 -14.630 4.424 2.591 1.00 0.00 C ATOM 25 O LYS A 2 -15.463 3.651 3.026 1.00 0.00 O ATOM 26 CB LYS A 2 -12.268 3.706 3.136 1.00 0.00 C ATOM 27 CG LYS A 2 -11.614 3.968 1.775 1.00 0.00 C ATOM 28 CD LYS A 2 -10.087 4.008 1.924 1.00 0.00 C ATOM 29 CE LYS A 2 -9.483 5.000 0.919 1.00 0.00 C ATOM 30 NZ LYS A 2 -9.707 4.408 -0.437 1.00 0.00 N ATOM 0 H LYS A 2 -14.419 4.081 5.126 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.047 5.749 3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.517 3.748 3.925 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.697 2.704 3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.898 3.187 1.070 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.972 4.913 1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.821 4.300 2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.672 3.014 1.759 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.960 5.977 1.001 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.420 5.148 1.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.120 4.907 -1.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.448 3.401 -0.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.710 4.504 -0.696 1.00 0.00 H new ATOM 44 N GLY A 171 -14.772 5.011 1.423 1.00 0.00 N ATOM 45 CA GLY A 171 -15.974 4.751 0.571 1.00 0.00 C ATOM 46 C GLY A 171 -15.694 3.597 -0.398 1.00 0.00 C ATOM 47 O GLY A 171 -16.428 2.626 -0.431 1.00 0.00 O ATOM 0 H GLY A 171 -14.099 5.664 1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -16.830 4.508 1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -16.235 5.650 0.012 1.00 0.00 H new ATOM 51 N PHE A 172 -14.643 3.696 -1.181 1.00 0.00 N ATOM 52 CA PHE A 172 -14.310 2.605 -2.155 1.00 0.00 C ATOM 53 C PHE A 172 -13.838 1.344 -1.407 1.00 0.00 C ATOM 54 O PHE A 172 -12.887 1.408 -0.647 1.00 0.00 O ATOM 55 CB PHE A 172 -13.189 3.159 -3.049 1.00 0.00 C ATOM 56 CG PHE A 172 -13.699 3.325 -4.463 1.00 0.00 C ATOM 57 CD1 PHE A 172 -13.692 2.235 -5.343 1.00 0.00 C ATOM 58 CD2 PHE A 172 -14.179 4.568 -4.895 1.00 0.00 C ATOM 59 CE1 PHE A 172 -14.163 2.388 -6.652 1.00 0.00 C ATOM 60 CE2 PHE A 172 -14.650 4.721 -6.204 1.00 0.00 C ATOM 61 CZ PHE A 172 -14.642 3.631 -7.082 1.00 0.00 C ATOM 0 H PHE A 172 -14.000 4.488 -1.187 1.00 0.00 H new ATOM 0 HA PHE A 172 -15.179 2.318 -2.746 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -12.843 4.117 -2.662 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -12.334 2.483 -3.038 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -13.323 1.276 -5.011 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -14.186 5.409 -4.217 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -14.157 1.547 -7.330 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -15.020 5.680 -6.537 1.00 0.00 H new ATOM 0 HZ PHE A 172 -15.006 3.749 -8.092 1.00 0.00 H new ATOM 71 N PRO A 173 -14.519 0.239 -1.641 1.00 0.00 N ATOM 72 CA PRO A 173 -14.162 -1.048 -0.976 1.00 0.00 C ATOM 73 C PRO A 173 -12.945 -1.703 -1.650 1.00 0.00 C ATOM 74 O PRO A 173 -12.365 -1.153 -2.570 1.00 0.00 O ATOM 75 CB PRO A 173 -15.416 -1.902 -1.152 1.00 0.00 C ATOM 76 CG PRO A 173 -16.106 -1.357 -2.361 1.00 0.00 C ATOM 77 CD PRO A 173 -15.676 0.075 -2.537 1.00 0.00 C ATOM 0 HA PRO A 173 -13.881 -0.920 0.069 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -15.159 -2.953 -1.287 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -16.058 -1.841 -0.273 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -15.849 -1.943 -3.243 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -17.188 -1.418 -2.242 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.405 0.281 -3.573 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.479 0.763 -2.274 1.00 0.00 H new ATOM 85 N PHE A 174 -12.561 -2.875 -1.179 1.00 0.00 N ATOM 86 CA PHE A 174 -11.381 -3.623 -1.740 1.00 0.00 C ATOM 87 C PHE A 174 -10.062 -2.835 -1.590 1.00 0.00 C ATOM 88 O PHE A 174 -9.053 -3.208 -2.161 1.00 0.00 O ATOM 89 CB PHE A 174 -11.702 -3.894 -3.218 1.00 0.00 C ATOM 90 CG PHE A 174 -11.762 -5.385 -3.457 1.00 0.00 C ATOM 91 CD1 PHE A 174 -12.959 -6.080 -3.245 1.00 0.00 C ATOM 92 CD2 PHE A 174 -10.621 -6.071 -3.888 1.00 0.00 C ATOM 93 CE1 PHE A 174 -13.013 -7.462 -3.464 1.00 0.00 C ATOM 94 CE2 PHE A 174 -10.675 -7.453 -4.107 1.00 0.00 C ATOM 95 CZ PHE A 174 -11.872 -8.148 -3.896 1.00 0.00 C ATOM 0 H PHE A 174 -13.029 -3.354 -0.410 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.226 -4.551 -1.190 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.654 -3.434 -3.485 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.941 -3.443 -3.855 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -13.840 -5.551 -2.913 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -9.698 -5.534 -4.052 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -13.936 -7.999 -3.299 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -9.794 -7.982 -4.438 1.00 0.00 H new ATOM 0 HZ PHE A 174 -11.915 -9.214 -4.067 1.00 0.00 H new ATOM 105 N SER A 175 -10.056 -1.764 -0.824 1.00 0.00 N ATOM 106 CA SER A 175 -8.809 -0.961 -0.627 1.00 0.00 C ATOM 107 C SER A 175 -8.094 -1.400 0.651 1.00 0.00 C ATOM 108 O SER A 175 -6.885 -1.306 0.742 1.00 0.00 O ATOM 109 CB SER A 175 -9.250 0.502 -0.530 1.00 0.00 C ATOM 110 OG SER A 175 -9.579 0.987 -1.827 1.00 0.00 O ATOM 0 H SER A 175 -10.872 -1.412 -0.324 1.00 0.00 H new ATOM 0 HA SER A 175 -8.108 -1.102 -1.450 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.112 0.590 0.132 1.00 0.00 H new ATOM 0 HB3 SER A 175 -8.452 1.105 -0.096 1.00 0.00 H new ATOM 0 HG SER A 175 -9.863 1.923 -1.764 1.00 0.00 H new ATOM 116 N ILE A 176 -8.828 -1.882 1.628 1.00 0.00 N ATOM 117 CA ILE A 176 -8.194 -2.342 2.909 1.00 0.00 C ATOM 118 C ILE A 176 -7.180 -3.456 2.606 1.00 0.00 C ATOM 119 O ILE A 176 -6.088 -3.452 3.138 1.00 0.00 O ATOM 120 CB ILE A 176 -9.348 -2.844 3.798 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.119 -1.644 4.373 1.00 0.00 C ATOM 122 CG2 ILE A 176 -8.813 -3.704 4.952 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.219 -0.804 5.289 1.00 0.00 C ATOM 0 H ILE A 176 -9.843 -1.977 1.594 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.647 -1.546 3.415 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.013 -3.453 3.186 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -10.496 -1.025 3.559 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -10.985 -1.997 4.932 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -9.645 -4.047 5.566 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -8.281 -4.565 4.548 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.132 -3.111 5.562 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -9.787 0.039 5.683 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -8.864 -1.420 6.115 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -8.366 -0.433 4.720 1.00 0.00 H new ATOM 135 N PHE A 177 -7.529 -4.391 1.751 1.00 0.00 N ATOM 136 CA PHE A 177 -6.585 -5.499 1.398 1.00 0.00 C ATOM 137 C PHE A 177 -5.444 -4.941 0.533 1.00 0.00 C ATOM 138 O PHE A 177 -4.323 -5.398 0.623 1.00 0.00 O ATOM 139 CB PHE A 177 -7.413 -6.524 0.614 1.00 0.00 C ATOM 140 CG PHE A 177 -6.728 -7.872 0.652 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.740 -8.181 -0.291 1.00 0.00 C ATOM 142 CD2 PHE A 177 -7.081 -8.813 1.627 1.00 0.00 C ATOM 143 CE1 PHE A 177 -5.105 -9.428 -0.259 1.00 0.00 C ATOM 144 CE2 PHE A 177 -6.446 -10.060 1.659 1.00 0.00 C ATOM 145 CZ PHE A 177 -5.457 -10.368 0.717 1.00 0.00 C ATOM 0 H PHE A 177 -8.433 -4.433 1.281 1.00 0.00 H new ATOM 0 HA PHE A 177 -6.135 -5.956 2.280 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.413 -6.601 1.042 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.533 -6.195 -0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.468 -7.456 -1.044 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.843 -8.577 2.354 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -4.343 -9.665 -0.987 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -6.719 -10.785 2.411 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.966 -11.330 0.743 1.00 0.00 H new ATOM 155 N LEU A 178 -5.728 -3.951 -0.290 1.00 0.00 N ATOM 156 CA LEU A 178 -4.673 -3.343 -1.159 1.00 0.00 C ATOM 157 C LEU A 178 -3.722 -2.537 -0.278 1.00 0.00 C ATOM 158 O LEU A 178 -2.520 -2.619 -0.423 1.00 0.00 O ATOM 159 CB LEU A 178 -5.407 -2.439 -2.161 1.00 0.00 C ATOM 160 CG LEU A 178 -5.330 -3.051 -3.563 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.269 -4.259 -3.659 1.00 0.00 C ATOM 162 CD2 LEU A 178 -5.747 -1.999 -4.596 1.00 0.00 C ATOM 0 H LEU A 178 -6.655 -3.539 -0.394 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.084 -4.090 -1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.449 -2.320 -1.863 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.960 -1.445 -2.163 1.00 0.00 H new ATOM 0 HG LEU A 178 -4.308 -3.377 -3.758 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -6.208 -4.688 -4.659 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -5.975 -5.008 -2.924 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -7.293 -3.941 -3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -5.694 -2.430 -5.596 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -6.768 -1.676 -4.394 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -5.076 -1.142 -4.534 1.00 0.00 H new ATOM 174 N LEU A 179 -4.266 -1.778 0.640 1.00 0.00 N ATOM 175 CA LEU A 179 -3.421 -0.965 1.568 1.00 0.00 C ATOM 176 C LEU A 179 -2.652 -1.931 2.473 1.00 0.00 C ATOM 177 O LEU A 179 -1.465 -1.763 2.688 1.00 0.00 O ATOM 178 CB LEU A 179 -4.391 -0.092 2.377 1.00 0.00 C ATOM 179 CG LEU A 179 -3.649 1.118 2.954 1.00 0.00 C ATOM 180 CD1 LEU A 179 -3.608 2.245 1.916 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.382 1.610 4.206 1.00 0.00 C ATOM 0 H LEU A 179 -5.271 -1.686 0.788 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.698 -0.334 1.050 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.210 0.243 1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.833 -0.677 3.184 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.630 0.828 3.211 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -3.079 3.103 2.331 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -3.090 1.898 1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -4.625 2.537 1.656 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.857 2.471 4.620 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.400 1.898 3.942 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.411 0.812 4.948 1.00 0.00 H new ATOM 193 N ALA A 180 -3.318 -2.950 2.980 1.00 0.00 N ATOM 194 CA ALA A 180 -2.631 -3.954 3.853 1.00 0.00 C ATOM 195 C ALA A 180 -1.524 -4.620 3.025 1.00 0.00 C ATOM 196 O ALA A 180 -0.416 -4.805 3.497 1.00 0.00 O ATOM 197 CB ALA A 180 -3.701 -4.976 4.254 1.00 0.00 C ATOM 0 H ALA A 180 -4.310 -3.126 2.823 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.182 -3.510 4.741 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.255 -5.737 4.895 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.502 -4.471 4.793 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -4.107 -5.448 3.359 1.00 0.00 H new ATOM 203 N LEU A 181 -1.825 -4.960 1.786 1.00 0.00 N ATOM 204 CA LEU A 181 -0.808 -5.599 0.890 1.00 0.00 C ATOM 205 C LEU A 181 0.293 -4.578 0.552 1.00 0.00 C ATOM 206 O LEU A 181 1.456 -4.930 0.476 1.00 0.00 O ATOM 207 CB LEU A 181 -1.571 -6.021 -0.374 1.00 0.00 C ATOM 208 CG LEU A 181 -0.653 -6.816 -1.312 1.00 0.00 C ATOM 209 CD1 LEU A 181 -1.394 -8.050 -1.834 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.244 -5.937 -2.499 1.00 0.00 C ATOM 0 H LEU A 181 -2.740 -4.819 1.359 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.324 -6.456 1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.435 -6.627 -0.100 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.951 -5.139 -0.889 1.00 0.00 H new ATOM 0 HG LEU A 181 0.235 -7.127 -0.763 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.740 -8.613 -2.500 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -1.687 -8.681 -0.995 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -2.284 -7.736 -2.380 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.408 -6.504 -3.164 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.135 -5.624 -3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 181 0.286 -5.057 -2.135 1.00 0.00 H new ATOM 222 N LEU A 182 -0.063 -3.323 0.352 1.00 0.00 N ATOM 223 CA LEU A 182 0.973 -2.287 0.022 1.00 0.00 C ATOM 224 C LEU A 182 1.903 -2.021 1.217 1.00 0.00 C ATOM 225 O LEU A 182 3.018 -1.578 1.019 1.00 0.00 O ATOM 226 CB LEU A 182 0.215 -1.012 -0.361 1.00 0.00 C ATOM 227 CG LEU A 182 1.073 -0.188 -1.329 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.629 -0.456 -2.770 1.00 0.00 C ATOM 229 CD2 LEU A 182 0.918 1.304 -1.019 1.00 0.00 C ATOM 0 H LEU A 182 -1.021 -2.976 0.403 1.00 0.00 H new ATOM 0 HA LEU A 182 1.607 -2.632 -0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.737 -1.266 -0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.012 -0.428 0.531 1.00 0.00 H new ATOM 0 HG LEU A 182 2.118 -0.476 -1.211 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.241 0.131 -3.455 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.747 -1.516 -2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.418 -0.175 -2.887 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.530 1.885 -1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.127 1.592 -1.130 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.241 1.499 0.004 1.00 0.00 H new ATOM 241 N SER A 183 1.475 -2.289 2.437 1.00 0.00 N ATOM 242 CA SER A 183 2.362 -2.052 3.630 1.00 0.00 C ATOM 243 C SER A 183 3.675 -2.836 3.476 1.00 0.00 C ATOM 244 O SER A 183 4.729 -2.388 3.894 1.00 0.00 O ATOM 245 CB SER A 183 1.580 -2.544 4.852 1.00 0.00 C ATOM 246 OG SER A 183 2.188 -2.029 6.031 1.00 0.00 O ATOM 0 H SER A 183 0.551 -2.661 2.656 1.00 0.00 H new ATOM 0 HA SER A 183 2.623 -0.999 3.731 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.542 -2.218 4.791 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.570 -3.634 4.879 1.00 0.00 H new ATOM 0 HG SER A 183 1.692 -2.339 6.817 1.00 0.00 H new ATOM 252 N CYS A 184 3.609 -3.993 2.866 1.00 0.00 N ATOM 253 CA CYS A 184 4.838 -4.824 2.654 1.00 0.00 C ATOM 254 C CYS A 184 5.609 -4.330 1.414 1.00 0.00 C ATOM 255 O CYS A 184 6.800 -4.558 1.299 1.00 0.00 O ATOM 256 CB CYS A 184 4.338 -6.256 2.441 1.00 0.00 C ATOM 257 SG CYS A 184 3.807 -6.956 4.024 1.00 0.00 S ATOM 0 H CYS A 184 2.749 -4.403 2.502 1.00 0.00 H new ATOM 0 HA CYS A 184 5.521 -4.761 3.501 1.00 0.00 H new ATOM 0 HB2 CYS A 184 3.509 -6.261 1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 184 5.130 -6.868 2.009 1.00 0.00 H new ATOM 0 HG CYS A 184 3.381 -8.170 3.840 1.00 0.00 H new ATOM 263 N ILE A 185 4.946 -3.661 0.490 1.00 0.00 N ATOM 264 CA ILE A 185 5.629 -3.148 -0.748 1.00 0.00 C ATOM 265 C ILE A 185 6.213 -1.737 -0.543 1.00 0.00 C ATOM 266 O ILE A 185 6.923 -1.241 -1.397 1.00 0.00 O ATOM 267 CB ILE A 185 4.561 -3.122 -1.856 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.797 -4.456 -1.921 1.00 0.00 C ATOM 269 CG2 ILE A 185 5.227 -2.863 -3.213 1.00 0.00 C ATOM 270 CD1 ILE A 185 4.771 -5.638 -1.969 1.00 0.00 C ATOM 0 H ILE A 185 3.950 -3.447 0.543 1.00 0.00 H new ATOM 0 HA ILE A 185 6.468 -3.794 -1.006 1.00 0.00 H new ATOM 0 HB ILE A 185 3.856 -2.324 -1.625 1.00 0.00 H new ATOM 0 HG12 ILE A 185 3.146 -4.550 -1.052 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.156 -4.471 -2.803 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.467 -2.846 -3.994 1.00 0.00 H new ATOM 0 HG22 ILE A 185 5.743 -1.903 -3.188 1.00 0.00 H new ATOM 0 HG23 ILE A 185 5.945 -3.656 -3.423 1.00 0.00 H new ATOM 0 HD11 ILE A 185 4.209 -6.571 -2.015 1.00 0.00 H new ATOM 0 HD12 ILE A 185 5.404 -5.552 -2.852 1.00 0.00 H new ATOM 0 HD13 ILE A 185 5.394 -5.633 -1.074 1.00 0.00 H new ATOM 282 N THR A 186 5.926 -1.092 0.562 1.00 0.00 N ATOM 283 CA THR A 186 6.460 0.294 0.826 1.00 0.00 C ATOM 284 C THR A 186 7.994 0.363 0.662 1.00 0.00 C ATOM 285 O THR A 186 8.530 1.391 0.281 1.00 0.00 O ATOM 286 CB THR A 186 6.065 0.626 2.275 1.00 0.00 C ATOM 287 OG1 THR A 186 4.708 0.261 2.522 1.00 0.00 O ATOM 288 CG2 THR A 186 6.244 2.124 2.530 1.00 0.00 C ATOM 0 H THR A 186 5.337 -1.467 1.306 1.00 0.00 H new ATOM 0 HA THR A 186 6.046 1.006 0.111 1.00 0.00 H new ATOM 0 HB THR A 186 6.709 0.060 2.947 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.682 -0.560 3.056 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.963 2.354 3.558 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.286 2.399 2.369 1.00 0.00 H new ATOM 0 HG23 THR A 186 5.610 2.688 1.846 1.00 0.00 H new ATOM 296 N VAL A 187 8.696 -0.712 0.948 1.00 0.00 N ATOM 297 CA VAL A 187 10.186 -0.708 0.809 1.00 0.00 C ATOM 298 C VAL A 187 10.591 -0.955 -0.661 1.00 0.00 C ATOM 299 O VAL A 187 11.282 -0.127 -1.222 1.00 0.00 O ATOM 300 CB VAL A 187 10.704 -1.808 1.753 1.00 0.00 C ATOM 301 CG1 VAL A 187 12.215 -1.992 1.579 1.00 0.00 C ATOM 302 CG2 VAL A 187 10.414 -1.415 3.207 1.00 0.00 C ATOM 0 H VAL A 187 8.297 -1.593 1.272 1.00 0.00 H new ATOM 0 HA VAL A 187 10.621 0.254 1.078 1.00 0.00 H new ATOM 0 HB VAL A 187 10.198 -2.742 1.510 1.00 0.00 H new ATOM 0 HG11 VAL A 187 12.566 -2.773 2.253 1.00 0.00 H new ATOM 0 HG12 VAL A 187 12.431 -2.277 0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 187 12.724 -1.057 1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 187 10.781 -2.194 3.875 1.00 0.00 H new ATOM 0 HG22 VAL A 187 10.915 -0.475 3.437 1.00 0.00 H new ATOM 0 HG23 VAL A 187 9.339 -1.296 3.344 1.00 0.00 H new ATOM 312 N PRO A 188 10.169 -2.064 -1.253 1.00 0.00 N ATOM 313 CA PRO A 188 10.534 -2.353 -2.677 1.00 0.00 C ATOM 314 C PRO A 188 9.847 -1.420 -3.697 1.00 0.00 C ATOM 315 O PRO A 188 10.138 -1.507 -4.877 1.00 0.00 O ATOM 316 CB PRO A 188 10.089 -3.801 -2.879 1.00 0.00 C ATOM 317 CG PRO A 188 9.009 -4.013 -1.873 1.00 0.00 C ATOM 318 CD PRO A 188 9.338 -3.145 -0.693 1.00 0.00 C ATOM 0 HA PRO A 188 11.598 -2.190 -2.848 1.00 0.00 H new ATOM 0 HB2 PRO A 188 9.723 -3.964 -3.893 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.916 -4.494 -2.723 1.00 0.00 H new ATOM 0 HG2 PRO A 188 8.037 -3.748 -2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.955 -5.061 -1.579 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.436 -2.751 -0.226 1.00 0.00 H new ATOM 0 HD3 PRO A 188 9.876 -3.703 0.073 1.00 0.00 H new ATOM 326 N VAL A 189 8.958 -0.543 -3.281 1.00 0.00 N ATOM 327 CA VAL A 189 8.274 0.377 -4.258 1.00 0.00 C ATOM 328 C VAL A 189 9.295 1.252 -5.002 1.00 0.00 C ATOM 329 O VAL A 189 9.157 1.502 -6.187 1.00 0.00 O ATOM 330 CB VAL A 189 7.267 1.218 -3.448 1.00 0.00 C ATOM 331 CG1 VAL A 189 7.980 2.238 -2.551 1.00 0.00 C ATOM 332 CG2 VAL A 189 6.335 1.966 -4.407 1.00 0.00 C ATOM 0 H VAL A 189 8.676 -0.423 -2.308 1.00 0.00 H new ATOM 0 HA VAL A 189 7.753 -0.188 -5.031 1.00 0.00 H new ATOM 0 HB VAL A 189 6.697 0.538 -2.814 1.00 0.00 H new ATOM 0 HG11 VAL A 189 7.240 2.813 -1.995 1.00 0.00 H new ATOM 0 HG12 VAL A 189 8.633 1.715 -1.852 1.00 0.00 H new ATOM 0 HG13 VAL A 189 8.575 2.912 -3.168 1.00 0.00 H new ATOM 0 HG21 VAL A 189 5.624 2.560 -3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 189 6.923 2.623 -5.048 1.00 0.00 H new ATOM 0 HG23 VAL A 189 5.794 1.248 -5.023 1.00 0.00 H new ATOM 342 N SER A 190 10.316 1.705 -4.317 1.00 0.00 N ATOM 343 CA SER A 190 11.360 2.555 -4.975 1.00 0.00 C ATOM 344 C SER A 190 12.183 1.700 -5.945 1.00 0.00 C ATOM 345 O SER A 190 12.567 2.153 -7.008 1.00 0.00 O ATOM 346 CB SER A 190 12.237 3.103 -3.846 1.00 0.00 C ATOM 347 OG SER A 190 11.439 3.900 -2.977 1.00 0.00 O ATOM 0 H SER A 190 10.473 1.522 -3.326 1.00 0.00 H new ATOM 0 HA SER A 190 10.922 3.369 -5.552 1.00 0.00 H new ATOM 0 HB2 SER A 190 12.691 2.282 -3.291 1.00 0.00 H new ATOM 0 HB3 SER A 190 13.052 3.698 -4.259 1.00 0.00 H new ATOM 0 HG SER A 190 11.996 4.251 -2.252 1.00 0.00 H new ATOM 353 N ALA A 191 12.436 0.466 -5.578 1.00 0.00 N ATOM 354 CA ALA A 191 13.221 -0.462 -6.456 1.00 0.00 C ATOM 355 C ALA A 191 12.428 -0.802 -7.726 1.00 0.00 C ATOM 356 O ALA A 191 13.001 -1.081 -8.761 1.00 0.00 O ATOM 357 CB ALA A 191 13.473 -1.718 -5.617 1.00 0.00 C ATOM 0 H ALA A 191 12.128 0.057 -4.696 1.00 0.00 H new ATOM 0 HA ALA A 191 14.157 -0.010 -6.784 1.00 0.00 H new ATOM 0 HB1 ALA A 191 14.044 -2.438 -6.203 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.035 -1.451 -4.722 1.00 0.00 H new ATOM 0 HB3 ALA A 191 12.519 -2.160 -5.328 1.00 0.00 H new ATOM 363 N ALA A 192 11.121 -0.767 -7.650 1.00 0.00 N ATOM 364 CA ALA A 192 10.274 -1.071 -8.846 1.00 0.00 C ATOM 365 C ALA A 192 10.330 0.118 -9.817 1.00 0.00 C ATOM 366 O ALA A 192 10.404 -0.064 -11.018 1.00 0.00 O ATOM 367 CB ALA A 192 8.853 -1.276 -8.309 1.00 0.00 C ATOM 0 H ALA A 192 10.600 -0.539 -6.804 1.00 0.00 H new ATOM 0 HA ALA A 192 10.614 -1.954 -9.387 1.00 0.00 H new ATOM 0 HB1 ALA A 192 8.181 -1.503 -9.136 1.00 0.00 H new ATOM 0 HB2 ALA A 192 8.848 -2.104 -7.600 1.00 0.00 H new ATOM 0 HB3 ALA A 192 8.519 -0.367 -7.808 1.00 0.00 H new ATOM 373 N GLN A 193 10.301 1.328 -9.295 1.00 0.00 N ATOM 374 CA GLN A 193 10.356 2.546 -10.167 1.00 0.00 C ATOM 375 C GLN A 193 11.771 2.740 -10.737 1.00 0.00 C ATOM 376 O GLN A 193 11.921 3.145 -11.874 1.00 0.00 O ATOM 377 CB GLN A 193 9.958 3.730 -9.274 1.00 0.00 C ATOM 378 CG GLN A 193 8.676 4.378 -9.816 1.00 0.00 C ATOM 379 CD GLN A 193 7.445 3.761 -9.137 1.00 0.00 C ATOM 380 OE1 GLN A 193 7.351 2.558 -9.001 1.00 0.00 O ATOM 381 NE2 GLN A 193 6.487 4.539 -8.705 1.00 0.00 N ATOM 0 H GLN A 193 10.241 1.521 -8.295 1.00 0.00 H new ATOM 0 HA GLN A 193 9.684 2.455 -11.020 1.00 0.00 H new ATOM 0 HB2 GLN A 193 9.800 3.389 -8.251 1.00 0.00 H new ATOM 0 HB3 GLN A 193 10.764 4.463 -9.245 1.00 0.00 H new ATOM 0 HG2 GLN A 193 8.699 5.453 -9.637 1.00 0.00 H new ATOM 0 HG3 GLN A 193 8.615 4.236 -10.895 1.00 0.00 H new ATOM 0 HE21 GLN A 193 6.562 5.550 -8.817 1.00 0.00 H new ATOM 0 HE22 GLN A 193 5.665 4.135 -8.256 1.00 0.00 H new ATOM 390 N VAL A 194 12.805 2.454 -9.971 1.00 0.00 N ATOM 391 CA VAL A 194 14.206 2.626 -10.498 1.00 0.00 C ATOM 392 C VAL A 194 14.605 1.477 -11.448 1.00 0.00 C ATOM 393 O VAL A 194 15.693 1.485 -11.994 1.00 0.00 O ATOM 394 CB VAL A 194 15.158 2.679 -9.286 1.00 0.00 C ATOM 395 CG1 VAL A 194 14.807 3.861 -8.378 1.00 0.00 C ATOM 396 CG2 VAL A 194 15.092 1.375 -8.480 1.00 0.00 C ATOM 0 H VAL A 194 12.741 2.112 -9.012 1.00 0.00 H new ATOM 0 HA VAL A 194 14.266 3.546 -11.079 1.00 0.00 H new ATOM 0 HB VAL A 194 16.172 2.807 -9.665 1.00 0.00 H new ATOM 0 HG11 VAL A 194 15.489 3.882 -7.528 1.00 0.00 H new ATOM 0 HG12 VAL A 194 14.898 4.791 -8.940 1.00 0.00 H new ATOM 0 HG13 VAL A 194 13.784 3.753 -8.019 1.00 0.00 H new ATOM 0 HG21 VAL A 194 15.772 1.437 -7.631 1.00 0.00 H new ATOM 0 HG22 VAL A 194 14.075 1.221 -8.120 1.00 0.00 H new ATOM 0 HG23 VAL A 194 15.382 0.539 -9.116 1.00 0.00 H new ATOM 406 N LYS A 195 13.744 0.504 -11.650 1.00 0.00 N ATOM 407 CA LYS A 195 14.069 -0.638 -12.563 1.00 0.00 C ATOM 408 C LYS A 195 13.904 -0.218 -14.034 1.00 0.00 C ATOM 409 O LYS A 195 14.796 -0.517 -14.813 1.00 0.00 O ATOM 410 CB LYS A 195 13.072 -1.743 -12.194 1.00 0.00 C ATOM 411 CG LYS A 195 13.594 -3.098 -12.677 1.00 0.00 C ATOM 412 CD LYS A 195 12.565 -4.183 -12.352 1.00 0.00 C ATOM 413 CE LYS A 195 12.741 -5.367 -13.310 1.00 0.00 C ATOM 414 NZ LYS A 195 11.360 -5.832 -13.636 1.00 0.00 N ATOM 415 OXT LYS A 195 12.896 0.392 -14.360 1.00 0.00 O ATOM 0 H LYS A 195 12.822 0.454 -11.216 1.00 0.00 H new ATOM 0 HA LYS A 195 15.101 -0.971 -12.451 1.00 0.00 H new ATOM 0 HB2 LYS A 195 12.923 -1.765 -11.114 1.00 0.00 H new ATOM 0 HB3 LYS A 195 12.102 -1.535 -12.646 1.00 0.00 H new ATOM 0 HG2 LYS A 195 13.780 -3.067 -13.751 1.00 0.00 H new ATOM 0 HG3 LYS A 195 14.545 -3.327 -12.195 1.00 0.00 H new ATOM 0 HD2 LYS A 195 12.687 -4.516 -11.321 1.00 0.00 H new ATOM 0 HD3 LYS A 195 11.556 -3.779 -12.440 1.00 0.00 H new ATOM 0 HE2 LYS A 195 13.275 -5.066 -14.211 1.00 0.00 H new ATOM 0 HE3 LYS A 195 13.323 -6.163 -12.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 11.411 -6.641 -14.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 10.876 -6.122 -12.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 10.830 -5.058 -14.085 1.00 0.00 H new TER 429 LYS A 195