USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 7 SER OG : rot -20:sc= 0.17 USER MOD Single : A 11 LYS NZ :NH3+ -133:sc= 1.26 (180deg=-0.291) USER MOD Single : A 15 LYS NZ :NH3+ 178:sc= 1.29 (180deg=1.26) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 2.18 (180deg=2.07) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 1.959 1.700 -2.846 1.00 0.00 N ATOM 22 CA LEU A 2 2.159 3.120 -3.096 1.00 0.00 C ATOM 23 C LEU A 2 0.959 3.830 -3.758 1.00 0.00 C ATOM 24 O LEU A 2 -0.045 3.201 -4.101 1.00 0.00 O ATOM 25 CB LEU A 2 3.497 3.351 -3.877 1.00 0.00 C ATOM 26 CG LEU A 2 4.782 3.343 -3.015 1.00 0.00 C ATOM 27 CD1 LEU A 2 5.145 1.960 -2.452 1.00 0.00 C ATOM 28 CD2 LEU A 2 5.963 3.881 -3.838 1.00 0.00 C ATOM 0 HA LEU A 2 2.237 3.596 -2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.589 2.580 -4.642 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.434 4.308 -4.395 1.00 0.00 H new ATOM 0 HG LEU A 2 4.576 3.985 -2.159 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.057 2.036 -1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.332 1.599 -1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.304 1.263 -3.274 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.866 3.874 -3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.113 3.251 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.749 4.901 -4.157 1.00 0.00 H new ATOM 40 N PRO A 3 0.984 5.153 -3.997 1.00 0.00 N ATOM 41 CA PRO A 3 -0.053 5.845 -4.771 1.00 0.00 C ATOM 42 C PRO A 3 -0.141 5.419 -6.231 1.00 0.00 C ATOM 43 O PRO A 3 -1.011 5.914 -6.945 1.00 0.00 O ATOM 44 CB PRO A 3 0.276 7.345 -4.611 1.00 0.00 C ATOM 45 CG PRO A 3 1.698 7.386 -4.044 1.00 0.00 C ATOM 46 CD PRO A 3 1.757 6.115 -3.204 1.00 0.00 C ATOM 0 HA PRO A 3 -1.044 5.592 -4.395 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.218 7.865 -5.567 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.430 7.834 -3.939 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.450 7.386 -4.834 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.869 8.278 -3.442 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.783 5.780 -3.053 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.321 6.265 -2.216 1.00 0.00 H new ATOM 54 N ILE A 4 0.719 4.491 -6.693 1.00 0.00 N ATOM 55 CA ILE A 4 0.637 3.814 -7.977 1.00 0.00 C ATOM 56 C ILE A 4 -0.681 3.060 -8.121 1.00 0.00 C ATOM 57 O ILE A 4 -1.326 3.090 -9.167 1.00 0.00 O ATOM 58 CB ILE A 4 1.815 2.857 -8.165 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.181 3.553 -7.917 1.00 0.00 C ATOM 60 CG2 ILE A 4 1.769 2.218 -9.571 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.464 4.771 -8.808 1.00 0.00 C ATOM 0 H ILE A 4 1.524 4.187 -6.146 1.00 0.00 H new ATOM 0 HA ILE A 4 0.681 4.577 -8.754 1.00 0.00 H new ATOM 0 HB ILE A 4 1.720 2.070 -7.417 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.227 3.867 -6.874 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.976 2.822 -8.065 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.614 1.539 -9.690 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.838 1.663 -9.688 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.823 3.000 -10.328 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.441 5.186 -8.558 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.456 4.466 -9.854 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.696 5.527 -8.645 1.00 0.00 H new ATOM 73 N LEU A 5 -1.172 2.412 -7.040 1.00 0.00 N ATOM 74 CA LEU A 5 -2.492 1.801 -7.032 1.00 0.00 C ATOM 75 C LEU A 5 -3.613 2.803 -7.276 1.00 0.00 C ATOM 76 O LEU A 5 -4.513 2.571 -8.080 1.00 0.00 O ATOM 77 CB LEU A 5 -2.775 1.108 -5.676 1.00 0.00 C ATOM 78 CG LEU A 5 -1.853 -0.082 -5.348 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.162 -0.593 -3.933 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.987 -1.228 -6.364 1.00 0.00 C ATOM 0 H LEU A 5 -0.659 2.306 -6.165 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.479 1.077 -7.847 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.685 1.848 -4.881 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.808 0.760 -5.672 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.824 0.273 -5.403 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.510 -1.435 -3.700 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.993 0.207 -3.212 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.202 -0.914 -3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.316 -2.041 -6.086 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.015 -1.591 -6.369 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.726 -0.865 -7.358 1.00 0.00 H new ATOM 92 N ALA A 6 -3.557 3.977 -6.618 1.00 0.00 N ATOM 93 CA ALA A 6 -4.509 5.052 -6.801 1.00 0.00 C ATOM 94 C ALA A 6 -4.481 5.664 -8.200 1.00 0.00 C ATOM 95 O ALA A 6 -5.523 5.917 -8.810 1.00 0.00 O ATOM 96 CB ALA A 6 -4.257 6.142 -5.739 1.00 0.00 C ATOM 0 H ALA A 6 -2.830 4.193 -5.936 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.503 4.620 -6.681 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.972 6.953 -5.874 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.376 5.715 -4.743 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.244 6.529 -5.848 1.00 0.00 H new ATOM 102 N SER A 7 -3.281 5.903 -8.769 1.00 0.00 N ATOM 103 CA SER A 7 -3.137 6.406 -10.129 1.00 0.00 C ATOM 104 C SER A 7 -3.627 5.431 -11.188 1.00 0.00 C ATOM 105 O SER A 7 -4.348 5.822 -12.107 1.00 0.00 O ATOM 106 CB SER A 7 -1.702 6.911 -10.459 1.00 0.00 C ATOM 107 OG SER A 7 -0.743 5.857 -10.505 1.00 0.00 O ATOM 0 H SER A 7 -2.393 5.749 -8.290 1.00 0.00 H new ATOM 0 HA SER A 7 -3.794 7.275 -10.162 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.715 7.427 -11.419 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.397 7.641 -9.709 1.00 0.00 H new ATOM 0 HG SER A 7 -1.090 5.078 -10.022 1.00 0.00 H new ATOM 113 N LEU A 8 -3.305 4.128 -11.067 1.00 0.00 N ATOM 114 CA LEU A 8 -3.854 3.107 -11.939 1.00 0.00 C ATOM 115 C LEU A 8 -5.357 2.916 -11.773 1.00 0.00 C ATOM 116 O LEU A 8 -6.107 2.967 -12.745 1.00 0.00 O ATOM 117 CB LEU A 8 -3.146 1.749 -11.720 1.00 0.00 C ATOM 118 CG LEU A 8 -1.667 1.725 -12.162 1.00 0.00 C ATOM 119 CD1 LEU A 8 -1.002 0.418 -11.705 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.503 1.896 -13.682 1.00 0.00 C ATOM 0 H LEU A 8 -2.660 3.770 -10.363 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.675 3.463 -12.953 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.201 1.490 -10.663 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.689 0.977 -12.266 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.176 2.575 -11.688 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.041 0.410 -12.021 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.052 0.345 -10.619 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.522 -0.430 -12.150 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.444 1.872 -13.939 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.020 1.086 -14.197 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.929 2.851 -13.989 1.00 0.00 H new ATOM 132 N ALA A 9 -5.876 2.758 -10.540 1.00 0.00 N ATOM 133 CA ALA A 9 -7.289 2.516 -10.311 1.00 0.00 C ATOM 134 C ALA A 9 -8.186 3.668 -10.743 1.00 0.00 C ATOM 135 O ALA A 9 -9.175 3.487 -11.452 1.00 0.00 O ATOM 136 CB ALA A 9 -7.531 2.210 -8.821 1.00 0.00 C ATOM 0 H ALA A 9 -5.319 2.797 -9.686 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.557 1.661 -10.932 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.593 2.029 -8.655 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.963 1.325 -8.534 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.209 3.059 -8.218 1.00 0.00 H new ATOM 142 N ALA A 10 -7.814 4.915 -10.404 1.00 0.00 N ATOM 143 CA ALA A 10 -8.670 6.061 -10.618 1.00 0.00 C ATOM 144 C ALA A 10 -8.436 6.730 -11.966 1.00 0.00 C ATOM 145 O ALA A 10 -8.857 7.867 -12.193 1.00 0.00 O ATOM 146 CB ALA A 10 -8.464 7.069 -9.470 1.00 0.00 C ATOM 0 H ALA A 10 -6.915 5.140 -9.978 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.701 5.708 -10.627 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.107 7.935 -9.626 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.717 6.596 -8.521 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.422 7.390 -9.450 1.00 0.00 H new ATOM 152 N LYS A 11 -7.744 6.053 -12.903 1.00 0.00 N ATOM 153 CA LYS A 11 -7.676 6.482 -14.291 1.00 0.00 C ATOM 154 C LYS A 11 -7.844 5.312 -15.254 1.00 0.00 C ATOM 155 O LYS A 11 -8.350 5.491 -16.368 1.00 0.00 O ATOM 156 CB LYS A 11 -6.354 7.238 -14.621 1.00 0.00 C ATOM 157 CG LYS A 11 -6.270 8.661 -14.025 1.00 0.00 C ATOM 158 CD LYS A 11 -5.583 8.728 -12.645 1.00 0.00 C ATOM 159 CE LYS A 11 -5.896 9.997 -11.842 1.00 0.00 C ATOM 160 NZ LYS A 11 -7.252 9.909 -11.255 1.00 0.00 N ATOM 0 H LYS A 11 -7.223 5.198 -12.708 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.506 7.175 -14.424 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.512 6.652 -14.252 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.247 7.303 -15.704 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.728 9.303 -14.720 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.278 9.066 -13.937 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.884 7.859 -12.060 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.504 8.659 -12.786 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.157 10.127 -11.051 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.828 10.872 -12.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.764 10.797 -11.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.769 9.119 -11.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.177 9.749 -10.230 1.00 0.00 H new ATOM 174 N PHE A 12 -7.477 4.075 -14.861 1.00 0.00 N ATOM 175 CA PHE A 12 -7.551 2.910 -15.725 1.00 0.00 C ATOM 176 C PHE A 12 -8.489 1.835 -15.206 1.00 0.00 C ATOM 177 O PHE A 12 -8.764 0.890 -15.933 1.00 0.00 O ATOM 178 CB PHE A 12 -6.151 2.270 -15.937 1.00 0.00 C ATOM 179 CG PHE A 12 -5.241 3.220 -16.666 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.479 4.171 -15.964 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.131 3.162 -18.066 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.638 5.058 -16.647 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.289 4.045 -18.753 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.544 4.996 -18.043 1.00 0.00 C ATOM 0 H PHE A 12 -7.121 3.870 -13.927 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.945 3.285 -16.669 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.715 2.008 -14.973 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.250 1.345 -16.505 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.543 4.218 -14.887 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.702 2.429 -18.617 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.063 5.789 -16.098 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.214 3.993 -19.829 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.898 5.681 -18.572 1.00 0.00 H new ATOM 194 N GLY A 13 -9.069 1.951 -13.990 1.00 0.00 N ATOM 195 CA GLY A 13 -10.005 0.967 -13.420 1.00 0.00 C ATOM 196 C GLY A 13 -11.141 0.468 -14.299 1.00 0.00 C ATOM 197 O GLY A 13 -11.236 -0.739 -14.520 1.00 0.00 O ATOM 0 H GLY A 13 -8.895 2.743 -13.372 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.425 0.101 -13.101 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.444 1.405 -12.524 1.00 0.00 H new ATOM 201 N PRO A 14 -12.005 1.303 -14.877 1.00 0.00 N ATOM 202 CA PRO A 14 -13.081 0.818 -15.740 1.00 0.00 C ATOM 203 C PRO A 14 -12.549 0.380 -17.092 1.00 0.00 C ATOM 204 O PRO A 14 -13.197 -0.411 -17.772 1.00 0.00 O ATOM 205 CB PRO A 14 -14.049 2.012 -15.843 1.00 0.00 C ATOM 206 CG PRO A 14 -13.199 3.238 -15.489 1.00 0.00 C ATOM 207 CD PRO A 14 -12.228 2.685 -14.447 1.00 0.00 C ATOM 0 HA PRO A 14 -13.577 -0.067 -15.342 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.467 2.097 -16.846 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.888 1.901 -15.156 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.676 3.633 -16.360 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.806 4.049 -15.087 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.298 3.253 -14.426 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.651 2.729 -13.443 1.00 0.00 H new ATOM 215 N LYS A 15 -11.367 0.873 -17.514 1.00 0.00 N ATOM 216 CA LYS A 15 -10.698 0.392 -18.711 1.00 0.00 C ATOM 217 C LYS A 15 -10.217 -1.041 -18.529 1.00 0.00 C ATOM 218 O LYS A 15 -10.413 -1.885 -19.395 1.00 0.00 O ATOM 219 CB LYS A 15 -9.496 1.289 -19.114 1.00 0.00 C ATOM 220 CG LYS A 15 -9.845 2.776 -19.314 1.00 0.00 C ATOM 221 CD LYS A 15 -8.593 3.596 -19.685 1.00 0.00 C ATOM 222 CE LYS A 15 -8.830 5.079 -20.002 1.00 0.00 C ATOM 223 NZ LYS A 15 -9.422 5.778 -18.842 1.00 0.00 N ATOM 0 H LYS A 15 -10.861 1.613 -17.027 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.436 0.430 -19.512 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.727 1.210 -18.346 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.065 0.903 -20.038 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.594 2.874 -20.100 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.287 3.175 -18.401 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.882 3.530 -18.861 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.121 3.131 -20.551 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.887 5.552 -20.274 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.492 5.170 -20.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.542 6.786 -19.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.348 5.360 -18.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.793 5.680 -18.020 1.00 0.00 H new ATOM 237 N LEU A 16 -9.625 -1.348 -17.356 1.00 0.00 N ATOM 238 CA LEU A 16 -9.173 -2.664 -16.943 1.00 0.00 C ATOM 239 C LEU A 16 -10.314 -3.661 -16.870 1.00 0.00 C ATOM 240 O LEU A 16 -10.218 -4.762 -17.404 1.00 0.00 O ATOM 241 CB LEU A 16 -8.429 -2.533 -15.588 1.00 0.00 C ATOM 242 CG LEU A 16 -7.571 -3.741 -15.146 1.00 0.00 C ATOM 243 CD1 LEU A 16 -6.479 -3.271 -14.172 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.381 -4.865 -14.479 1.00 0.00 C ATOM 0 H LEU A 16 -9.447 -0.638 -16.645 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.486 -3.057 -17.692 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.782 -1.657 -15.638 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.169 -2.339 -14.811 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.139 -4.156 -16.057 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.876 -4.124 -13.862 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.842 -2.537 -14.666 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.943 -2.818 -13.296 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.712 -5.677 -14.196 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.877 -4.477 -13.589 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.130 -5.238 -15.178 1.00 0.00 H new ATOM 256 N PHE A 17 -11.465 -3.257 -16.289 1.00 0.00 N ATOM 257 CA PHE A 17 -12.686 -4.050 -16.255 1.00 0.00 C ATOM 258 C PHE A 17 -13.183 -4.407 -17.660 1.00 0.00 C ATOM 259 O PHE A 17 -13.498 -5.554 -17.966 1.00 0.00 O ATOM 260 CB PHE A 17 -13.761 -3.249 -15.471 1.00 0.00 C ATOM 261 CG PHE A 17 -14.997 -4.062 -15.199 1.00 0.00 C ATOM 262 CD1 PHE A 17 -14.987 -5.060 -14.212 1.00 0.00 C ATOM 263 CD2 PHE A 17 -16.175 -3.837 -15.931 1.00 0.00 C ATOM 264 CE1 PHE A 17 -16.135 -5.819 -13.955 1.00 0.00 C ATOM 265 CE2 PHE A 17 -17.326 -4.595 -15.679 1.00 0.00 C ATOM 266 CZ PHE A 17 -17.306 -5.586 -14.689 1.00 0.00 C ATOM 0 H PHE A 17 -11.560 -2.353 -15.826 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.482 -4.998 -15.756 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.339 -2.908 -14.526 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.033 -2.359 -16.038 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.086 -5.244 -13.646 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.193 -3.073 -16.694 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -16.118 -6.583 -13.192 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.227 -4.416 -16.247 1.00 0.00 H new ATOM 0 HZ PHE A 17 -18.193 -6.170 -14.491 1.00 0.00 H new ATOM 276 N CYS A 18 -13.182 -3.432 -18.589 1.00 0.00 N ATOM 277 CA CYS A 18 -13.459 -3.678 -19.993 1.00 0.00 C ATOM 278 C CYS A 18 -12.456 -4.580 -20.700 1.00 0.00 C ATOM 279 O CYS A 18 -12.828 -5.320 -21.609 1.00 0.00 O ATOM 280 CB CYS A 18 -13.581 -2.352 -20.784 1.00 0.00 C ATOM 281 SG CYS A 18 -15.178 -1.538 -20.493 1.00 0.00 S ATOM 0 H CYS A 18 -12.987 -2.454 -18.374 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.409 -4.212 -19.983 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.773 -1.680 -20.495 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.464 -2.552 -21.849 1.00 0.00 H new ATOM 286 N LEU A 19 -11.162 -4.543 -20.331 1.00 0.00 N ATOM 287 CA LEU A 19 -10.125 -5.368 -20.930 1.00 0.00 C ATOM 288 C LEU A 19 -10.231 -6.846 -20.586 1.00 0.00 C ATOM 289 O LEU A 19 -9.751 -7.680 -21.350 1.00 0.00 O ATOM 290 CB LEU A 19 -8.706 -4.856 -20.578 1.00 0.00 C ATOM 291 CG LEU A 19 -8.299 -3.561 -21.315 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.028 -2.968 -20.689 1.00 0.00 C ATOM 293 CD2 LEU A 19 -8.084 -3.792 -22.820 1.00 0.00 C ATOM 0 H LEU A 19 -10.814 -3.926 -19.597 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.290 -5.276 -22.003 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.651 -4.682 -19.503 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.982 -5.637 -20.812 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.123 -2.856 -21.205 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.753 -2.056 -21.219 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.213 -2.737 -19.640 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.215 -3.690 -20.764 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.799 -2.853 -23.295 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.293 -4.527 -22.966 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.008 -4.160 -23.267 1.00 0.00 H new ATOM 305 N VAL A 20 -10.935 -7.221 -19.493 1.00 0.00 N ATOM 306 CA VAL A 20 -11.228 -8.612 -19.138 1.00 0.00 C ATOM 307 C VAL A 20 -11.992 -9.329 -20.249 1.00 0.00 C ATOM 308 O VAL A 20 -11.708 -10.469 -20.607 1.00 0.00 O ATOM 309 CB VAL A 20 -12.013 -8.707 -17.828 1.00 0.00 C ATOM 310 CG1 VAL A 20 -12.284 -10.179 -17.449 1.00 0.00 C ATOM 311 CG2 VAL A 20 -11.209 -8.033 -16.700 1.00 0.00 C ATOM 0 H VAL A 20 -11.317 -6.548 -18.828 1.00 0.00 H new ATOM 0 HA VAL A 20 -10.266 -9.106 -19.004 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.969 -8.202 -17.963 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -12.843 -10.217 -16.514 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.864 -10.657 -18.238 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.336 -10.704 -17.326 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.767 -8.100 -15.766 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.249 -8.537 -16.586 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.042 -6.985 -16.949 1.00 0.00 H new ATOM 321 N THR A 21 -12.944 -8.629 -20.895 1.00 0.00 N ATOM 322 CA THR A 21 -13.748 -9.170 -21.990 1.00 0.00 C ATOM 323 C THR A 21 -13.088 -8.916 -23.341 1.00 0.00 C ATOM 324 O THR A 21 -13.726 -8.983 -24.388 1.00 0.00 O ATOM 325 CB THR A 21 -15.162 -8.577 -22.041 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.621 -8.255 -20.736 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.157 -9.608 -22.596 1.00 0.00 C ATOM 0 H THR A 21 -13.173 -7.662 -20.663 1.00 0.00 H new ATOM 0 HA THR A 21 -13.819 -10.240 -21.793 1.00 0.00 H new ATOM 0 HB THR A 21 -15.110 -7.690 -22.672 1.00 0.00 H new ATOM 0 HG1 THR A 21 -16.523 -7.877 -20.791 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.155 -9.171 -22.625 1.00 0.00 H new ATOM 0 HG22 THR A 21 -15.858 -9.897 -23.603 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.165 -10.488 -21.953 1.00 0.00 H new ATOM 335 N LYS A 22 -11.776 -8.584 -23.348 1.00 0.00 N ATOM 336 CA LYS A 22 -10.982 -8.225 -24.517 1.00 0.00 C ATOM 337 C LYS A 22 -11.453 -6.922 -25.165 1.00 0.00 C ATOM 338 O LYS A 22 -11.516 -6.788 -26.386 1.00 0.00 O ATOM 339 CB LYS A 22 -10.869 -9.389 -25.545 1.00 0.00 C ATOM 340 CG LYS A 22 -9.651 -9.291 -26.484 1.00 0.00 C ATOM 341 CD LYS A 22 -9.832 -10.052 -27.813 1.00 0.00 C ATOM 342 CE LYS A 22 -10.007 -11.567 -27.662 1.00 0.00 C ATOM 343 NZ LYS A 22 -10.160 -12.191 -28.998 1.00 0.00 N ATOM 0 H LYS A 22 -11.227 -8.562 -22.489 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.972 -8.041 -24.152 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.820 -10.333 -25.003 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.777 -9.415 -26.148 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.453 -8.241 -26.700 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.773 -9.681 -25.969 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.702 -9.649 -28.332 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.966 -9.861 -28.447 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.145 -11.992 -27.149 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.882 -11.782 -27.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.278 -13.219 -28.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.996 -11.794 -29.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.313 -11.998 -29.570 1.00 0.00 H new ATOM 357 N LYS A 23 -11.796 -5.933 -24.310 1.00 0.00 N ATOM 358 CA LYS A 23 -12.348 -4.633 -24.650 1.00 0.00 C ATOM 359 C LYS A 23 -13.849 -4.750 -24.850 1.00 0.00 C ATOM 360 O LYS A 23 -14.324 -5.144 -25.912 1.00 0.00 O ATOM 361 CB LYS A 23 -11.633 -3.899 -25.826 1.00 0.00 C ATOM 362 CG LYS A 23 -11.825 -2.371 -25.928 1.00 0.00 C ATOM 363 CD LYS A 23 -13.179 -1.837 -26.450 1.00 0.00 C ATOM 364 CE LYS A 23 -13.561 -2.238 -27.890 1.00 0.00 C ATOM 365 NZ LYS A 23 -14.505 -3.376 -27.905 1.00 0.00 N ATOM 0 H LYS A 23 -11.681 -6.044 -23.303 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.152 -3.979 -23.800 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.564 -4.100 -25.749 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.975 -4.345 -26.760 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.660 -1.948 -24.937 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.041 -1.980 -26.576 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.965 -2.182 -25.778 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.164 -0.749 -26.390 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.010 -1.385 -28.399 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.661 -2.503 -28.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.701 -3.652 -28.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.087 -4.181 -27.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.393 -3.097 -27.441 1.00 0.00 H new ATOM 379 N CYS A 24 -14.651 -4.379 -23.834 1.00 0.00 N ATOM 380 CA CYS A 24 -16.105 -4.411 -23.899 1.00 0.00 C ATOM 381 C CYS A 24 -16.721 -3.282 -24.728 1.00 0.00 C ATOM 382 O CYS A 24 -16.358 -3.027 -25.883 1.00 0.00 O ATOM 383 CB CYS A 24 -16.711 -4.377 -22.469 1.00 0.00 C ATOM 384 SG CYS A 24 -16.324 -2.859 -21.529 1.00 0.00 S ATOM 0 H CYS A 24 -14.293 -4.046 -22.939 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.351 -5.345 -24.405 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.794 -4.479 -22.543 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.346 -5.240 -21.911 1.00 0.00 H new