USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=6 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 Set 1.1: A 7 SER OG : rot 180:sc= 0.898 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -119:sc= 2.03 (180deg=-0.329) USER MOD Single : A 15 LYS NZ :NH3+ 172:sc= 0.809 (180deg=0.638) USER MOD Single : A 21 THR OG1 : rot -73:sc= 1.17 USER MOD Single : A 22 LYS NZ :NH3+ -143:sc= 1.16 (180deg=-0.723) USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 2.36 (180deg=2.16) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 3.006 2.942 -1.569 1.00 0.00 N ATOM 22 CA LEU A 2 2.692 2.474 -2.908 1.00 0.00 C ATOM 23 C LEU A 2 1.522 3.224 -3.558 1.00 0.00 C ATOM 24 O LEU A 2 0.495 2.601 -3.841 1.00 0.00 O ATOM 25 CB LEU A 2 2.378 0.956 -2.888 1.00 0.00 C ATOM 26 CG LEU A 2 3.508 0.061 -2.331 1.00 0.00 C ATOM 27 CD1 LEU A 2 3.036 -1.399 -2.257 1.00 0.00 C ATOM 28 CD2 LEU A 2 4.798 0.154 -3.162 1.00 0.00 C ATOM 0 HA LEU A 2 3.577 2.673 -3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.480 0.794 -2.292 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.148 0.635 -3.904 1.00 0.00 H new ATOM 0 HG LEU A 2 3.742 0.426 -1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.839 -2.022 -1.863 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.168 -1.468 -1.601 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.765 -1.745 -3.254 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.559 -0.494 -2.727 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.595 -0.161 -4.186 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.156 1.183 -3.164 1.00 0.00 H new ATOM 40 N PRO A 3 1.581 4.523 -3.894 1.00 0.00 N ATOM 41 CA PRO A 3 0.469 5.249 -4.520 1.00 0.00 C ATOM 42 C PRO A 3 0.255 4.820 -5.962 1.00 0.00 C ATOM 43 O PRO A 3 -0.699 5.255 -6.608 1.00 0.00 O ATOM 44 CB PRO A 3 0.917 6.718 -4.436 1.00 0.00 C ATOM 45 CG PRO A 3 2.444 6.647 -4.510 1.00 0.00 C ATOM 46 CD PRO A 3 2.751 5.387 -3.702 1.00 0.00 C ATOM 0 HA PRO A 3 -0.485 5.062 -4.028 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.505 7.308 -5.255 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.584 7.184 -3.509 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.798 6.567 -5.538 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.914 7.531 -4.079 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.662 4.903 -4.055 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.902 5.620 -2.648 1.00 0.00 H new ATOM 54 N ILE A 4 1.137 3.953 -6.488 1.00 0.00 N ATOM 55 CA ILE A 4 1.099 3.374 -7.814 1.00 0.00 C ATOM 56 C ILE A 4 -0.194 2.613 -8.056 1.00 0.00 C ATOM 57 O ILE A 4 -0.819 2.766 -9.103 1.00 0.00 O ATOM 58 CB ILE A 4 2.298 2.451 -8.033 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.642 3.126 -7.644 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.331 1.957 -9.498 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.948 4.442 -8.374 1.00 0.00 C ATOM 0 H ILE A 4 1.941 3.626 -5.953 1.00 0.00 H new ATOM 0 HA ILE A 4 1.146 4.195 -8.529 1.00 0.00 H new ATOM 0 HB ILE A 4 2.176 1.593 -7.372 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.637 3.317 -6.571 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.453 2.424 -7.839 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.189 1.301 -9.641 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.415 1.409 -9.718 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.412 2.812 -10.169 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.907 4.833 -8.033 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.992 4.261 -9.448 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.163 5.168 -8.160 1.00 0.00 H new ATOM 73 N LEU A 5 -0.671 1.826 -7.067 1.00 0.00 N ATOM 74 CA LEU A 5 -1.908 1.066 -7.168 1.00 0.00 C ATOM 75 C LEU A 5 -3.127 1.959 -7.361 1.00 0.00 C ATOM 76 O LEU A 5 -3.930 1.739 -8.262 1.00 0.00 O ATOM 77 CB LEU A 5 -2.133 0.171 -5.919 1.00 0.00 C ATOM 78 CG LEU A 5 -1.280 -1.119 -5.858 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.217 -0.869 -5.621 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.814 -2.038 -4.749 1.00 0.00 C ATOM 0 H LEU A 5 -0.194 1.708 -6.173 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.796 0.437 -8.051 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.927 0.764 -5.028 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.186 -0.109 -5.880 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.369 -1.586 -6.839 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.745 -1.822 -5.591 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.616 -0.258 -6.431 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.353 -0.349 -4.673 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.212 -2.946 -4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.759 -1.522 -3.791 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.851 -2.299 -4.961 1.00 0.00 H new ATOM 92 N ALA A 6 -3.253 3.045 -6.570 1.00 0.00 N ATOM 93 CA ALA A 6 -4.297 4.044 -6.720 1.00 0.00 C ATOM 94 C ALA A 6 -4.214 4.786 -8.052 1.00 0.00 C ATOM 95 O ALA A 6 -5.205 5.002 -8.751 1.00 0.00 O ATOM 96 CB ALA A 6 -4.207 5.045 -5.552 1.00 0.00 C ATOM 0 H ALA A 6 -2.614 3.243 -5.800 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.257 3.527 -6.707 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.988 5.798 -5.657 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.339 4.516 -4.608 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.231 5.530 -5.563 1.00 0.00 H new ATOM 102 N SER A 7 -2.982 5.150 -8.464 1.00 0.00 N ATOM 103 CA SER A 7 -2.698 5.797 -9.736 1.00 0.00 C ATOM 104 C SER A 7 -3.098 4.951 -10.938 1.00 0.00 C ATOM 105 O SER A 7 -3.714 5.457 -11.880 1.00 0.00 O ATOM 106 CB SER A 7 -1.189 6.165 -9.832 1.00 0.00 C ATOM 107 OG SER A 7 -0.873 7.016 -10.943 1.00 0.00 O ATOM 0 H SER A 7 -2.147 4.993 -7.900 1.00 0.00 H new ATOM 0 HA SER A 7 -3.305 6.702 -9.764 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.885 6.659 -8.909 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.605 5.248 -9.910 1.00 0.00 H new ATOM 0 HG SER A 7 0.088 7.210 -10.944 1.00 0.00 H new ATOM 113 N LEU A 8 -2.788 3.639 -10.930 1.00 0.00 N ATOM 114 CA LEU A 8 -3.260 2.682 -11.915 1.00 0.00 C ATOM 115 C LEU A 8 -4.762 2.446 -11.854 1.00 0.00 C ATOM 116 O LEU A 8 -5.433 2.452 -12.885 1.00 0.00 O ATOM 117 CB LEU A 8 -2.539 1.320 -11.754 1.00 0.00 C ATOM 118 CG LEU A 8 -1.030 1.345 -12.080 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.386 0.008 -11.684 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.750 1.642 -13.561 1.00 0.00 C ATOM 0 H LEU A 8 -2.189 3.220 -10.218 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.028 3.124 -12.884 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.669 0.975 -10.728 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.024 0.589 -12.401 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.590 2.157 -11.500 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.678 0.034 -11.917 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.519 -0.158 -10.615 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.859 -0.802 -12.238 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.326 1.648 -13.734 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.213 0.874 -14.180 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.164 2.616 -13.821 1.00 0.00 H new ATOM 132 N ALA A 9 -5.342 2.272 -10.649 1.00 0.00 N ATOM 133 CA ALA A 9 -6.751 1.986 -10.448 1.00 0.00 C ATOM 134 C ALA A 9 -7.683 3.064 -10.979 1.00 0.00 C ATOM 135 O ALA A 9 -8.661 2.769 -11.660 1.00 0.00 O ATOM 136 CB ALA A 9 -7.031 1.763 -8.950 1.00 0.00 C ATOM 0 H ALA A 9 -4.818 2.331 -9.776 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.960 1.084 -11.023 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.090 1.549 -8.806 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.438 0.922 -8.590 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.763 2.660 -8.392 1.00 0.00 H new ATOM 142 N ALA A 10 -7.376 4.354 -10.750 1.00 0.00 N ATOM 143 CA ALA A 10 -8.144 5.451 -11.310 1.00 0.00 C ATOM 144 C ALA A 10 -8.146 5.484 -12.842 1.00 0.00 C ATOM 145 O ALA A 10 -9.162 5.710 -13.499 1.00 0.00 O ATOM 146 CB ALA A 10 -7.584 6.775 -10.756 1.00 0.00 C ATOM 0 H ALA A 10 -6.590 4.651 -10.172 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.183 5.305 -11.014 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.151 7.610 -11.167 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.669 6.779 -9.669 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.536 6.873 -11.039 1.00 0.00 H new ATOM 152 N LYS A 11 -6.979 5.233 -13.466 1.00 0.00 N ATOM 153 CA LYS A 11 -6.855 5.205 -14.910 1.00 0.00 C ATOM 154 C LYS A 11 -7.489 3.976 -15.549 1.00 0.00 C ATOM 155 O LYS A 11 -8.263 4.086 -16.504 1.00 0.00 O ATOM 156 CB LYS A 11 -5.356 5.257 -15.301 1.00 0.00 C ATOM 157 CG LYS A 11 -4.665 6.561 -14.865 1.00 0.00 C ATOM 158 CD LYS A 11 -3.133 6.479 -15.004 1.00 0.00 C ATOM 159 CE LYS A 11 -2.371 7.659 -14.384 1.00 0.00 C ATOM 160 NZ LYS A 11 -2.671 7.737 -12.942 1.00 0.00 N ATOM 0 H LYS A 11 -6.106 5.046 -12.972 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.393 6.076 -15.285 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.839 4.410 -14.850 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.264 5.148 -16.382 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.040 7.388 -15.468 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.923 6.779 -13.829 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.788 5.556 -14.538 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.880 6.416 -16.062 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.299 7.534 -14.537 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.657 8.589 -14.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.121 8.650 -12.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.315 6.964 -12.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.788 7.652 -12.399 1.00 0.00 H new ATOM 174 N PHE A 12 -7.186 2.776 -15.018 1.00 0.00 N ATOM 175 CA PHE A 12 -7.437 1.521 -15.704 1.00 0.00 C ATOM 176 C PHE A 12 -8.495 0.661 -15.042 1.00 0.00 C ATOM 177 O PHE A 12 -9.072 -0.197 -15.700 1.00 0.00 O ATOM 178 CB PHE A 12 -6.131 0.689 -15.794 1.00 0.00 C ATOM 179 CG PHE A 12 -5.073 1.457 -16.542 1.00 0.00 C ATOM 180 CD1 PHE A 12 -3.880 1.837 -15.903 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.262 1.807 -17.890 1.00 0.00 C ATOM 182 CE1 PHE A 12 -2.902 2.565 -16.592 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.287 2.537 -18.582 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.107 2.918 -17.931 1.00 0.00 C ATOM 0 H PHE A 12 -6.760 2.663 -14.098 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.805 1.799 -16.692 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.775 0.448 -14.792 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.328 -0.257 -16.298 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.716 1.565 -14.871 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.168 1.510 -18.397 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.990 2.854 -16.091 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.445 2.806 -19.616 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.356 3.484 -18.462 1.00 0.00 H new ATOM 194 N GLY A 13 -8.841 0.887 -13.759 1.00 0.00 N ATOM 195 CA GLY A 13 -9.909 0.173 -13.043 1.00 0.00 C ATOM 196 C GLY A 13 -11.261 0.155 -13.722 1.00 0.00 C ATOM 197 O GLY A 13 -11.767 -0.925 -14.018 1.00 0.00 O ATOM 0 H GLY A 13 -8.374 1.587 -13.182 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.589 -0.857 -12.886 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.025 0.625 -12.058 1.00 0.00 H new ATOM 201 N PRO A 14 -11.873 1.284 -14.070 1.00 0.00 N ATOM 202 CA PRO A 14 -13.113 1.301 -14.847 1.00 0.00 C ATOM 203 C PRO A 14 -12.932 0.851 -16.290 1.00 0.00 C ATOM 204 O PRO A 14 -13.916 0.791 -17.019 1.00 0.00 O ATOM 205 CB PRO A 14 -13.604 2.759 -14.737 1.00 0.00 C ATOM 206 CG PRO A 14 -12.366 3.569 -14.344 1.00 0.00 C ATOM 207 CD PRO A 14 -11.586 2.591 -13.472 1.00 0.00 C ATOM 0 HA PRO A 14 -13.839 0.586 -14.460 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.019 3.107 -15.683 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.391 2.854 -13.989 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.792 3.879 -15.217 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -12.631 4.475 -13.798 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.518 2.810 -13.482 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.911 2.635 -12.432 1.00 0.00 H new ATOM 215 N LYS A 15 -11.702 0.550 -16.752 1.00 0.00 N ATOM 216 CA LYS A 15 -11.479 0.027 -18.087 1.00 0.00 C ATOM 217 C LYS A 15 -11.269 -1.481 -18.038 1.00 0.00 C ATOM 218 O LYS A 15 -11.333 -2.156 -19.063 1.00 0.00 O ATOM 219 CB LYS A 15 -10.214 0.659 -18.734 1.00 0.00 C ATOM 220 CG LYS A 15 -10.035 2.175 -18.514 1.00 0.00 C ATOM 221 CD LYS A 15 -11.183 3.054 -19.041 1.00 0.00 C ATOM 222 CE LYS A 15 -10.913 4.563 -18.929 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.646 4.950 -17.525 1.00 0.00 N ATOM 0 H LYS A 15 -10.850 0.667 -16.204 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.360 0.273 -18.679 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.335 0.148 -18.343 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.243 0.467 -19.807 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.918 2.360 -17.446 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.108 2.489 -18.995 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.369 2.804 -20.086 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.093 2.816 -18.490 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.060 4.831 -19.553 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.771 5.119 -19.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.335 5.942 -17.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.515 4.841 -16.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.901 4.340 -17.132 1.00 0.00 H new ATOM 237 N LEU A 16 -11.048 -2.056 -16.835 1.00 0.00 N ATOM 238 CA LEU A 16 -10.666 -3.442 -16.610 1.00 0.00 C ATOM 239 C LEU A 16 -11.713 -4.417 -17.104 1.00 0.00 C ATOM 240 O LEU A 16 -11.415 -5.392 -17.789 1.00 0.00 O ATOM 241 CB LEU A 16 -10.359 -3.632 -15.100 1.00 0.00 C ATOM 242 CG LEU A 16 -9.761 -4.985 -14.635 1.00 0.00 C ATOM 243 CD1 LEU A 16 -10.823 -6.074 -14.403 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.628 -5.490 -15.543 1.00 0.00 C ATOM 0 H LEU A 16 -11.139 -1.532 -15.965 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.771 -3.662 -17.192 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.670 -2.843 -14.799 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.286 -3.472 -14.550 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.316 -4.770 -13.663 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.336 -6.994 -14.079 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.521 -5.743 -13.634 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.365 -6.257 -15.331 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.253 -6.440 -15.163 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.007 -5.629 -16.555 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.819 -4.760 -15.556 1.00 0.00 H new ATOM 256 N PHE A 17 -12.996 -4.119 -16.839 1.00 0.00 N ATOM 257 CA PHE A 17 -14.141 -4.894 -17.288 1.00 0.00 C ATOM 258 C PHE A 17 -14.201 -5.004 -18.809 1.00 0.00 C ATOM 259 O PHE A 17 -14.449 -6.065 -19.380 1.00 0.00 O ATOM 260 CB PHE A 17 -15.455 -4.247 -16.774 1.00 0.00 C ATOM 261 CG PHE A 17 -15.339 -3.962 -15.302 1.00 0.00 C ATOM 262 CD1 PHE A 17 -15.143 -2.646 -14.843 1.00 0.00 C ATOM 263 CD2 PHE A 17 -15.359 -5.013 -14.371 1.00 0.00 C ATOM 264 CE1 PHE A 17 -14.959 -2.389 -13.478 1.00 0.00 C ATOM 265 CE2 PHE A 17 -15.181 -4.758 -13.005 1.00 0.00 C ATOM 266 CZ PHE A 17 -14.978 -3.446 -12.560 1.00 0.00 C ATOM 0 H PHE A 17 -13.262 -3.303 -16.288 1.00 0.00 H new ATOM 0 HA PHE A 17 -14.029 -5.898 -16.880 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -15.654 -3.324 -17.318 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -16.297 -4.914 -16.960 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -15.134 -1.828 -15.548 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -15.513 -6.027 -14.711 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -14.803 -1.377 -13.134 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -15.200 -5.572 -12.296 1.00 0.00 H new ATOM 0 HZ PHE A 17 -14.836 -3.249 -11.508 1.00 0.00 H new ATOM 276 N CYS A 18 -13.913 -3.889 -19.509 1.00 0.00 N ATOM 277 CA CYS A 18 -13.759 -3.846 -20.951 1.00 0.00 C ATOM 278 C CYS A 18 -12.552 -4.609 -21.470 1.00 0.00 C ATOM 279 O CYS A 18 -12.637 -5.251 -22.511 1.00 0.00 O ATOM 280 CB CYS A 18 -13.703 -2.395 -21.486 1.00 0.00 C ATOM 281 SG CYS A 18 -15.257 -1.507 -21.185 1.00 0.00 S ATOM 0 H CYS A 18 -13.781 -2.980 -19.065 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.651 -4.346 -21.329 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.881 -1.862 -21.008 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.494 -2.410 -22.556 1.00 0.00 H new ATOM 286 N LEU A 19 -11.396 -4.559 -20.778 1.00 0.00 N ATOM 287 CA LEU A 19 -10.218 -5.341 -21.129 1.00 0.00 C ATOM 288 C LEU A 19 -10.433 -6.846 -21.003 1.00 0.00 C ATOM 289 O LEU A 19 -10.123 -7.601 -21.921 1.00 0.00 O ATOM 290 CB LEU A 19 -8.999 -4.929 -20.266 1.00 0.00 C ATOM 291 CG LEU A 19 -8.508 -3.481 -20.487 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.465 -3.100 -19.426 1.00 0.00 C ATOM 293 CD2 LEU A 19 -7.925 -3.276 -21.894 1.00 0.00 C ATOM 0 H LEU A 19 -11.264 -3.968 -19.957 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.024 -5.122 -22.179 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.258 -5.053 -19.214 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.176 -5.613 -20.475 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.376 -2.829 -20.391 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.130 -2.077 -19.596 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.911 -3.175 -18.434 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.613 -3.777 -19.493 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.593 -2.244 -22.003 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.078 -3.947 -22.038 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.690 -3.492 -22.640 1.00 0.00 H new ATOM 305 N VAL A 20 -11.050 -7.306 -19.893 1.00 0.00 N ATOM 306 CA VAL A 20 -11.408 -8.702 -19.638 1.00 0.00 C ATOM 307 C VAL A 20 -12.385 -9.241 -20.674 1.00 0.00 C ATOM 308 O VAL A 20 -12.300 -10.382 -21.117 1.00 0.00 O ATOM 309 CB VAL A 20 -11.951 -8.872 -18.218 1.00 0.00 C ATOM 310 CG1 VAL A 20 -12.519 -10.287 -17.975 1.00 0.00 C ATOM 311 CG2 VAL A 20 -10.799 -8.618 -17.226 1.00 0.00 C ATOM 0 H VAL A 20 -11.318 -6.687 -19.128 1.00 0.00 H new ATOM 0 HA VAL A 20 -10.497 -9.294 -19.727 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.766 -8.162 -18.077 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -12.892 -10.359 -16.953 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -13.334 -10.477 -18.673 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.732 -11.026 -18.126 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.165 -8.734 -16.206 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.998 -9.334 -17.408 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -10.418 -7.606 -17.362 1.00 0.00 H new ATOM 321 N THR A 21 -13.320 -8.395 -21.142 1.00 0.00 N ATOM 322 CA THR A 21 -14.289 -8.767 -22.171 1.00 0.00 C ATOM 323 C THR A 21 -13.780 -8.475 -23.574 1.00 0.00 C ATOM 324 O THR A 21 -14.533 -8.533 -24.543 1.00 0.00 O ATOM 325 CB THR A 21 -15.646 -8.091 -21.991 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.526 -6.687 -21.811 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.328 -8.640 -20.731 1.00 0.00 C ATOM 0 H THR A 21 -13.419 -7.435 -20.813 1.00 0.00 H new ATOM 0 HA THR A 21 -14.421 -9.842 -22.049 1.00 0.00 H new ATOM 0 HB THR A 21 -16.221 -8.295 -22.894 1.00 0.00 H new ATOM 0 HG1 THR A 21 -15.168 -6.501 -20.918 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.297 -8.158 -20.602 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.469 -9.716 -20.833 1.00 0.00 H new ATOM 0 HG23 THR A 21 -15.703 -8.437 -19.861 1.00 0.00 H new ATOM 335 N LYS A 22 -12.466 -8.183 -23.725 1.00 0.00 N ATOM 336 CA LYS A 22 -11.750 -8.206 -24.993 1.00 0.00 C ATOM 337 C LYS A 22 -12.099 -7.013 -25.898 1.00 0.00 C ATOM 338 O LYS A 22 -11.912 -7.030 -27.121 1.00 0.00 O ATOM 339 CB LYS A 22 -11.839 -9.632 -25.625 1.00 0.00 C ATOM 340 CG LYS A 22 -10.939 -9.918 -26.840 1.00 0.00 C ATOM 341 CD LYS A 22 -11.764 -10.013 -28.139 1.00 0.00 C ATOM 342 CE LYS A 22 -11.025 -9.603 -29.414 1.00 0.00 C ATOM 343 NZ LYS A 22 -10.617 -8.188 -29.289 1.00 0.00 N ATOM 0 H LYS A 22 -11.872 -7.920 -22.939 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.686 -8.040 -24.825 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.602 -10.361 -24.850 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.873 -9.807 -25.922 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.194 -9.128 -26.937 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.397 -10.850 -26.682 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.112 -11.039 -28.255 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.649 -9.386 -28.034 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.151 -10.237 -29.565 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.669 -9.736 -30.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.706 -7.718 -30.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.229 -7.710 -28.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.629 -8.139 -28.969 1.00 0.00 H new ATOM 357 N LYS A 23 -12.559 -5.924 -25.242 1.00 0.00 N ATOM 358 CA LYS A 23 -13.034 -4.643 -25.738 1.00 0.00 C ATOM 359 C LYS A 23 -14.550 -4.656 -25.831 1.00 0.00 C ATOM 360 O LYS A 23 -15.116 -5.030 -26.857 1.00 0.00 O ATOM 361 CB LYS A 23 -12.380 -4.130 -27.059 1.00 0.00 C ATOM 362 CG LYS A 23 -12.405 -2.605 -27.308 1.00 0.00 C ATOM 363 CD LYS A 23 -13.748 -1.929 -27.674 1.00 0.00 C ATOM 364 CE LYS A 23 -14.363 -2.316 -29.035 1.00 0.00 C ATOM 365 NZ LYS A 23 -15.462 -3.292 -28.876 1.00 0.00 N ATOM 0 H LYS A 23 -12.605 -5.941 -24.223 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.705 -3.912 -25.000 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.341 -4.458 -27.072 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.879 -4.618 -27.896 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.025 -2.118 -26.410 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.699 -2.390 -28.110 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.472 -2.163 -26.893 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.602 -0.849 -27.660 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.738 -1.422 -29.533 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.590 -2.738 -29.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.785 -3.607 -29.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.123 -4.112 -28.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.253 -2.845 -28.370 1.00 0.00 H new ATOM 379 N CYS A 24 -15.250 -4.198 -24.771 1.00 0.00 N ATOM 380 CA CYS A 24 -16.704 -4.096 -24.735 1.00 0.00 C ATOM 381 C CYS A 24 -17.269 -2.915 -25.522 1.00 0.00 C ATOM 382 O CYS A 24 -16.979 -2.700 -26.704 1.00 0.00 O ATOM 383 CB CYS A 24 -17.220 -3.981 -23.274 1.00 0.00 C ATOM 384 SG CYS A 24 -16.544 -2.555 -22.354 1.00 0.00 S ATOM 0 H CYS A 24 -14.803 -3.887 -23.909 1.00 0.00 H new ATOM 0 HA CYS A 24 -17.053 -5.014 -25.208 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -18.307 -3.908 -23.289 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.970 -4.897 -22.739 1.00 0.00 H new