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 Set 1.1: A 7 SER OG : rot 130:sc= 1.03 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 168:sc= 1.23 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 155:sc= 1.26 (180deg=1.15) 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= 2.22 (180deg=2.09) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 1.455 1.829 -2.714 1.00 0.00 N ATOM 22 CA LEU A 2 1.728 3.250 -2.875 1.00 0.00 C ATOM 23 C LEU A 2 0.561 4.043 -3.503 1.00 0.00 C ATOM 24 O LEU A 2 -0.473 3.478 -3.864 1.00 0.00 O ATOM 25 CB LEU A 2 3.078 3.466 -3.639 1.00 0.00 C ATOM 26 CG LEU A 2 4.362 3.284 -2.795 1.00 0.00 C ATOM 27 CD1 LEU A 2 4.654 1.825 -2.411 1.00 0.00 C ATOM 28 CD2 LEU A 2 5.569 3.855 -3.555 1.00 0.00 C ATOM 0 HA LEU A 2 1.832 3.665 -1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.115 2.771 -4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.080 4.472 -4.058 1.00 0.00 H new ATOM 0 HG LEU A 2 4.190 3.826 -1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.569 1.780 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.824 1.430 -1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.776 1.228 -3.315 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.471 3.724 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.684 3.330 -4.503 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.410 4.916 -3.745 1.00 0.00 H new ATOM 40 N PRO A 3 0.637 5.362 -3.700 1.00 0.00 N ATOM 41 CA PRO A 3 -0.344 6.077 -4.520 1.00 0.00 C ATOM 42 C PRO A 3 -0.267 5.700 -5.994 1.00 0.00 C ATOM 43 O PRO A 3 -1.104 6.153 -6.774 1.00 0.00 O ATOM 44 CB PRO A 3 -0.031 7.567 -4.274 1.00 0.00 C ATOM 45 CG PRO A 3 1.380 7.585 -3.675 1.00 0.00 C ATOM 46 CD PRO A 3 1.414 6.289 -2.871 1.00 0.00 C ATOM 0 HA PRO A 3 -1.367 5.821 -4.245 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.073 8.137 -5.202 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.754 8.015 -3.592 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.149 7.603 -4.448 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.542 8.459 -3.044 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.434 5.936 -2.719 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.970 6.416 -1.884 1.00 0.00 H new ATOM 54 N ILE A 4 0.712 4.870 -6.408 1.00 0.00 N ATOM 55 CA ILE A 4 0.836 4.328 -7.750 1.00 0.00 C ATOM 56 C ILE A 4 -0.364 3.465 -8.116 1.00 0.00 C ATOM 57 O ILE A 4 -1.006 3.697 -9.139 1.00 0.00 O ATOM 58 CB ILE A 4 2.125 3.511 -7.885 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.361 4.377 -7.525 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.245 2.940 -9.319 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.664 3.571 -7.435 1.00 0.00 C ATOM 0 H ILE A 4 1.457 4.556 -5.786 1.00 0.00 H new ATOM 0 HA ILE A 4 0.873 5.171 -8.440 1.00 0.00 H new ATOM 0 HB ILE A 4 2.087 2.676 -7.185 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.478 5.160 -8.274 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.183 4.873 -6.571 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.165 2.361 -9.404 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.390 2.296 -9.527 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.265 3.760 -10.037 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.488 4.238 -7.180 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.566 2.805 -6.666 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.865 3.097 -8.395 1.00 0.00 H new ATOM 73 N LEU A 5 -0.756 2.504 -7.250 1.00 0.00 N ATOM 74 CA LEU A 5 -1.927 1.664 -7.467 1.00 0.00 C ATOM 75 C LEU A 5 -3.230 2.445 -7.461 1.00 0.00 C ATOM 76 O LEU A 5 -4.095 2.237 -8.310 1.00 0.00 O ATOM 77 CB LEU A 5 -1.976 0.484 -6.465 1.00 0.00 C ATOM 78 CG LEU A 5 -1.402 -0.846 -7.016 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.316 -1.462 -8.089 1.00 0.00 C ATOM 80 CD2 LEU A 5 0.037 -0.721 -7.541 1.00 0.00 C ATOM 0 H LEU A 5 -0.260 2.299 -6.383 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.819 1.252 -8.470 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.422 0.761 -5.568 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.011 0.322 -6.163 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.367 -1.521 -6.161 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.878 -2.393 -8.449 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.297 -1.665 -7.659 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.422 -0.765 -8.920 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.375 -1.689 -7.911 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.067 0.008 -8.351 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.692 -0.393 -6.734 1.00 0.00 H new ATOM 92 N ALA A 6 -3.377 3.423 -6.546 1.00 0.00 N ATOM 93 CA ALA A 6 -4.506 4.337 -6.526 1.00 0.00 C ATOM 94 C ALA A 6 -4.618 5.170 -7.803 1.00 0.00 C ATOM 95 O ALA A 6 -5.692 5.346 -8.377 1.00 0.00 O ATOM 96 CB ALA A 6 -4.385 5.263 -5.299 1.00 0.00 C ATOM 0 H ALA A 6 -2.703 3.591 -5.799 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.414 3.738 -6.464 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.230 5.952 -5.278 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.384 4.663 -4.389 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.456 5.830 -5.361 1.00 0.00 H new ATOM 102 N SER A 7 -3.479 5.673 -8.321 1.00 0.00 N ATOM 103 CA SER A 7 -3.419 6.354 -9.605 1.00 0.00 C ATOM 104 C SER A 7 -3.780 5.457 -10.781 1.00 0.00 C ATOM 105 O SER A 7 -4.564 5.845 -11.645 1.00 0.00 O ATOM 106 CB SER A 7 -2.024 6.991 -9.847 1.00 0.00 C ATOM 107 OG SER A 7 -2.055 8.013 -10.854 1.00 0.00 O ATOM 0 H SER A 7 -2.577 5.611 -7.848 1.00 0.00 H new ATOM 0 HA SER A 7 -4.172 7.140 -9.550 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.655 7.416 -8.914 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.320 6.214 -10.144 1.00 0.00 H new ATOM 0 HG SER A 7 -1.616 8.821 -10.514 1.00 0.00 H new ATOM 113 N LEU A 8 -3.267 4.210 -10.827 1.00 0.00 N ATOM 114 CA LEU A 8 -3.636 3.231 -11.839 1.00 0.00 C ATOM 115 C LEU A 8 -5.113 2.868 -11.804 1.00 0.00 C ATOM 116 O LEU A 8 -5.782 2.868 -12.834 1.00 0.00 O ATOM 117 CB LEU A 8 -2.797 1.936 -11.698 1.00 0.00 C ATOM 118 CG LEU A 8 -1.305 2.100 -12.057 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.517 0.857 -11.617 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.093 2.356 -13.557 1.00 0.00 C ATOM 0 H LEU A 8 -2.583 3.864 -10.154 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.428 3.707 -12.797 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.874 1.578 -10.671 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.229 1.166 -12.337 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.936 2.975 -11.523 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.535 0.983 -11.875 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.613 0.728 -10.539 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.912 -0.023 -12.125 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.028 2.465 -13.761 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.488 1.516 -14.129 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.613 3.269 -13.847 1.00 0.00 H new ATOM 132 N ALA A 9 -5.690 2.622 -10.612 1.00 0.00 N ATOM 133 CA ALA A 9 -7.106 2.362 -10.450 1.00 0.00 C ATOM 134 C ALA A 9 -7.984 3.526 -10.902 1.00 0.00 C ATOM 135 O ALA A 9 -8.939 3.352 -11.656 1.00 0.00 O ATOM 136 CB ALA A 9 -7.391 2.035 -8.972 1.00 0.00 C ATOM 0 H ALA A 9 -5.169 2.601 -9.736 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.358 1.516 -11.090 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.455 1.838 -8.842 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.820 1.154 -8.678 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.100 2.881 -8.349 1.00 0.00 H new ATOM 142 N ALA A 10 -7.631 4.766 -10.517 1.00 0.00 N ATOM 143 CA ALA A 10 -8.332 5.962 -10.932 1.00 0.00 C ATOM 144 C ALA A 10 -8.309 6.235 -12.437 1.00 0.00 C ATOM 145 O ALA A 10 -9.311 6.634 -13.024 1.00 0.00 O ATOM 146 CB ALA A 10 -7.750 7.168 -10.168 1.00 0.00 C ATOM 0 H ALA A 10 -6.839 4.952 -9.901 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.383 5.801 -10.691 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.270 8.077 -10.472 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.880 7.017 -9.096 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.688 7.265 -10.395 1.00 0.00 H new ATOM 152 N LYS A 11 -7.164 6.030 -13.123 1.00 0.00 N ATOM 153 CA LYS A 11 -7.071 6.371 -14.535 1.00 0.00 C ATOM 154 C LYS A 11 -7.310 5.175 -15.453 1.00 0.00 C ATOM 155 O LYS A 11 -7.435 5.354 -16.669 1.00 0.00 O ATOM 156 CB LYS A 11 -5.698 7.017 -14.893 1.00 0.00 C ATOM 157 CG LYS A 11 -5.492 8.467 -14.390 1.00 0.00 C ATOM 158 CD LYS A 11 -5.002 8.544 -12.935 1.00 0.00 C ATOM 159 CE LYS A 11 -4.675 9.947 -12.417 1.00 0.00 C ATOM 160 NZ LYS A 11 -4.190 9.844 -11.022 1.00 0.00 N ATOM 0 H LYS A 11 -6.313 5.637 -12.720 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.866 7.098 -14.702 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.904 6.393 -14.483 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.583 7.007 -15.977 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.771 8.969 -15.035 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.432 9.011 -14.478 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.765 8.108 -12.291 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.111 7.924 -12.838 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.917 10.413 -13.046 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.561 10.581 -12.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.776 10.753 -10.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.985 9.608 -10.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.467 9.099 -10.960 1.00 0.00 H new ATOM 174 N PHE A 12 -7.413 3.936 -14.926 1.00 0.00 N ATOM 175 CA PHE A 12 -7.558 2.753 -15.763 1.00 0.00 C ATOM 176 C PHE A 12 -8.536 1.715 -15.238 1.00 0.00 C ATOM 177 O PHE A 12 -8.815 0.761 -15.953 1.00 0.00 O ATOM 178 CB PHE A 12 -6.199 2.023 -15.995 1.00 0.00 C ATOM 179 CG PHE A 12 -5.263 2.846 -16.836 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.374 3.755 -16.240 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.244 2.694 -18.233 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.504 4.522 -17.024 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.371 3.453 -19.023 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.504 4.372 -18.417 1.00 0.00 C ATOM 0 H PHE A 12 -7.397 3.742 -13.925 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.953 3.161 -16.693 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.732 1.809 -15.034 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.379 1.065 -16.482 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.361 3.864 -15.166 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.909 1.985 -18.702 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.834 5.228 -16.556 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.366 3.330 -20.096 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.836 4.965 -19.024 1.00 0.00 H new ATOM 194 N GLY A 13 -9.143 1.865 -14.042 1.00 0.00 N ATOM 195 CA GLY A 13 -10.123 0.917 -13.486 1.00 0.00 C ATOM 196 C GLY A 13 -11.258 0.445 -14.382 1.00 0.00 C ATOM 197 O GLY A 13 -11.382 -0.763 -14.591 1.00 0.00 O ATOM 0 H GLY A 13 -8.961 2.660 -13.429 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.578 0.036 -13.148 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.566 1.377 -12.602 1.00 0.00 H new ATOM 201 N PRO A 14 -12.094 1.296 -14.979 1.00 0.00 N ATOM 202 CA PRO A 14 -13.167 0.840 -15.862 1.00 0.00 C ATOM 203 C PRO A 14 -12.624 0.316 -17.178 1.00 0.00 C ATOM 204 O PRO A 14 -13.258 -0.526 -17.809 1.00 0.00 O ATOM 205 CB PRO A 14 -14.065 2.079 -16.039 1.00 0.00 C ATOM 206 CG PRO A 14 -13.165 3.270 -15.692 1.00 0.00 C ATOM 207 CD PRO A 14 -12.255 2.703 -14.603 1.00 0.00 C ATOM 0 HA PRO A 14 -13.723 -0.002 -15.448 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.441 2.152 -17.059 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.933 2.035 -15.382 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.596 3.612 -16.557 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.742 4.122 -15.333 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.296 3.221 -14.573 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.703 2.804 -13.615 1.00 0.00 H new ATOM 215 N LYS A 15 -11.445 0.794 -17.622 1.00 0.00 N ATOM 216 CA LYS A 15 -10.766 0.271 -18.795 1.00 0.00 C ATOM 217 C LYS A 15 -10.303 -1.161 -18.573 1.00 0.00 C ATOM 218 O LYS A 15 -10.488 -2.019 -19.428 1.00 0.00 O ATOM 219 CB LYS A 15 -9.545 1.141 -19.192 1.00 0.00 C ATOM 220 CG LYS A 15 -9.874 2.623 -19.448 1.00 0.00 C ATOM 221 CD LYS A 15 -8.591 3.454 -19.628 1.00 0.00 C ATOM 222 CE LYS A 15 -8.830 4.968 -19.669 1.00 0.00 C ATOM 223 NZ LYS A 15 -7.575 5.681 -19.346 1.00 0.00 N ATOM 0 H LYS A 15 -10.945 1.557 -17.166 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.493 0.295 -19.607 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.798 1.079 -18.401 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.093 0.722 -20.091 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.496 2.712 -20.339 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.453 3.019 -18.614 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.905 3.227 -18.812 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.099 3.149 -20.552 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.183 5.263 -20.657 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.609 5.242 -18.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.598 6.632 -19.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.477 5.762 -18.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.766 5.152 -19.730 1.00 0.00 H new ATOM 237 N LEU A 16 -9.733 -1.452 -17.385 1.00 0.00 N ATOM 238 CA LEU A 16 -9.304 -2.768 -16.946 1.00 0.00 C ATOM 239 C LEU A 16 -10.460 -3.748 -16.875 1.00 0.00 C ATOM 240 O LEU A 16 -10.374 -4.857 -17.395 1.00 0.00 O ATOM 241 CB LEU A 16 -8.580 -2.627 -15.582 1.00 0.00 C ATOM 242 CG LEU A 16 -7.744 -3.839 -15.109 1.00 0.00 C ATOM 243 CD1 LEU A 16 -6.663 -3.368 -14.122 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.579 -4.944 -14.442 1.00 0.00 C ATOM 0 H LEU A 16 -9.558 -0.733 -16.684 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.611 -3.180 -17.679 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.922 -1.760 -15.635 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.329 -2.413 -14.820 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.300 -4.271 -16.006 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.075 -4.224 -13.790 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.009 -2.648 -14.615 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.137 -2.898 -13.261 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.925 -5.761 -14.137 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.086 -4.539 -13.566 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.319 -5.318 -15.149 1.00 0.00 H new ATOM 256 N PHE A 17 -11.612 -3.320 -16.313 1.00 0.00 N ATOM 257 CA PHE A 17 -12.845 -4.094 -16.286 1.00 0.00 C ATOM 258 C PHE A 17 -13.334 -4.449 -17.694 1.00 0.00 C ATOM 259 O PHE A 17 -13.662 -5.593 -17.999 1.00 0.00 O ATOM 260 CB PHE A 17 -13.914 -3.273 -15.513 1.00 0.00 C ATOM 261 CG PHE A 17 -15.166 -4.065 -15.252 1.00 0.00 C ATOM 262 CD1 PHE A 17 -15.185 -5.052 -14.254 1.00 0.00 C ATOM 263 CD2 PHE A 17 -16.329 -3.828 -16.003 1.00 0.00 C ATOM 264 CE1 PHE A 17 -16.350 -5.791 -14.007 1.00 0.00 C ATOM 265 CE2 PHE A 17 -17.496 -4.565 -15.759 1.00 0.00 C ATOM 266 CZ PHE A 17 -17.506 -5.546 -14.760 1.00 0.00 C ATOM 0 H PHE A 17 -11.699 -2.410 -15.861 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.661 -5.043 -15.782 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.495 -2.938 -14.564 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.165 -2.379 -16.084 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.295 -5.243 -13.672 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.324 -3.072 -16.774 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -16.357 -6.548 -13.237 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.386 -4.376 -16.341 1.00 0.00 H new ATOM 0 HZ PHE A 17 -18.405 -6.114 -14.570 1.00 0.00 H new ATOM 276 N CYS A 18 -13.312 -3.477 -18.625 1.00 0.00 N ATOM 277 CA CYS A 18 -13.583 -3.717 -20.031 1.00 0.00 C ATOM 278 C CYS A 18 -12.595 -4.643 -20.729 1.00 0.00 C ATOM 279 O CYS A 18 -12.978 -5.385 -21.632 1.00 0.00 O ATOM 280 CB CYS A 18 -13.669 -2.389 -20.822 1.00 0.00 C ATOM 281 SG CYS A 18 -15.247 -1.535 -20.536 1.00 0.00 S ATOM 0 H CYS A 18 -13.103 -2.502 -18.409 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.545 -4.229 -20.030 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.845 -1.738 -20.530 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.553 -2.592 -21.887 1.00 0.00 H new ATOM 286 N LEU A 19 -11.300 -4.623 -20.359 1.00 0.00 N ATOM 287 CA LEU A 19 -10.272 -5.465 -20.949 1.00 0.00 C ATOM 288 C LEU A 19 -10.405 -6.941 -20.605 1.00 0.00 C ATOM 289 O LEU A 19 -9.935 -7.784 -21.366 1.00 0.00 O ATOM 290 CB LEU A 19 -8.848 -4.975 -20.585 1.00 0.00 C ATOM 291 CG LEU A 19 -8.408 -3.701 -21.339 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.142 -3.113 -20.698 1.00 0.00 C ATOM 293 CD2 LEU A 19 -8.165 -3.964 -22.834 1.00 0.00 C ATOM 0 H LEU A 19 -10.945 -4.006 -19.628 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.427 -5.372 -22.024 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.804 -4.783 -19.513 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.136 -5.773 -20.795 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.224 -2.983 -21.261 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.843 -2.216 -21.240 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.345 -2.858 -19.658 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.338 -3.847 -20.741 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.858 -3.039 -23.321 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.381 -4.712 -22.949 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.084 -4.328 -23.293 1.00 0.00 H new ATOM 305 N VAL A 20 -11.122 -7.304 -19.517 1.00 0.00 N ATOM 306 CA VAL A 20 -11.449 -8.689 -19.170 1.00 0.00 C ATOM 307 C VAL A 20 -12.226 -9.382 -20.288 1.00 0.00 C ATOM 308 O VAL A 20 -11.974 -10.530 -20.646 1.00 0.00 O ATOM 309 CB VAL A 20 -12.240 -8.772 -17.863 1.00 0.00 C ATOM 310 CG1 VAL A 20 -12.544 -10.239 -17.491 1.00 0.00 C ATOM 311 CG2 VAL A 20 -11.425 -8.119 -16.730 1.00 0.00 C ATOM 0 H VAL A 20 -11.491 -6.626 -18.851 1.00 0.00 H new ATOM 0 HA VAL A 20 -10.500 -9.207 -19.035 1.00 0.00 H new ATOM 0 HB VAL A 20 -13.185 -8.246 -17.999 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -13.107 -10.269 -16.558 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -13.132 -10.701 -18.284 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.608 -10.784 -17.368 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.987 -8.177 -15.798 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.476 -8.643 -16.615 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.235 -7.074 -16.974 1.00 0.00 H new ATOM 321 N THR A 21 -13.154 -8.653 -20.937 1.00 0.00 N ATOM 322 CA THR A 21 -13.965 -9.162 -22.042 1.00 0.00 C ATOM 323 C THR A 21 -13.292 -8.902 -23.386 1.00 0.00 C ATOM 324 O THR A 21 -13.922 -8.951 -24.439 1.00 0.00 O ATOM 325 CB THR A 21 -15.367 -8.541 -22.087 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.831 -8.254 -20.776 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.379 -9.531 -22.683 1.00 0.00 C ATOM 0 H THR A 21 -13.358 -7.682 -20.700 1.00 0.00 H new ATOM 0 HA THR A 21 -14.060 -10.233 -21.863 1.00 0.00 H new ATOM 0 HB THR A 21 -15.290 -7.636 -22.690 1.00 0.00 H new ATOM 0 HG1 THR A 21 -16.726 -7.857 -20.825 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.367 -9.071 -22.706 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.077 -9.794 -23.697 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.412 -10.431 -22.069 1.00 0.00 H new ATOM 335 N LYS A 22 -11.976 -8.587 -23.381 1.00 0.00 N ATOM 336 CA LYS A 22 -11.169 -8.228 -24.540 1.00 0.00 C ATOM 337 C LYS A 22 -11.618 -6.915 -25.184 1.00 0.00 C ATOM 338 O LYS A 22 -11.666 -6.771 -26.405 1.00 0.00 O ATOM 339 CB LYS A 22 -11.055 -9.385 -25.576 1.00 0.00 C ATOM 340 CG LYS A 22 -9.824 -9.292 -26.498 1.00 0.00 C ATOM 341 CD LYS A 22 -9.990 -10.049 -27.831 1.00 0.00 C ATOM 342 CE LYS A 22 -10.165 -11.564 -27.685 1.00 0.00 C ATOM 343 NZ LYS A 22 -10.297 -12.186 -29.024 1.00 0.00 N ATOM 0 H LYS A 22 -11.433 -8.580 -22.518 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.161 -8.057 -24.161 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.023 -10.334 -25.041 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.955 -9.396 -26.191 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.618 -8.243 -26.709 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.956 -9.688 -25.971 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.855 -9.645 -28.358 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.118 -9.855 -28.455 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.310 -11.989 -27.159 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.048 -11.781 -27.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.415 -13.214 -28.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.126 -11.790 -29.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.442 -11.991 -29.583 1.00 0.00 H new ATOM 357 N LYS A 23 -11.959 -5.928 -24.326 1.00 0.00 N ATOM 358 CA LYS A 23 -12.486 -4.617 -24.661 1.00 0.00 C ATOM 359 C LYS A 23 -13.986 -4.709 -24.877 1.00 0.00 C ATOM 360 O LYS A 23 -14.458 -5.085 -25.947 1.00 0.00 O ATOM 361 CB LYS A 23 -11.748 -3.885 -25.823 1.00 0.00 C ATOM 362 CG LYS A 23 -11.912 -2.353 -25.911 1.00 0.00 C ATOM 363 CD LYS A 23 -13.253 -1.789 -26.438 1.00 0.00 C ATOM 364 CE LYS A 23 -13.630 -2.167 -27.885 1.00 0.00 C ATOM 365 NZ LYS A 23 -14.591 -3.289 -27.921 1.00 0.00 N ATOM 0 H LYS A 23 -11.861 -6.050 -23.318 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.288 -3.973 -23.804 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.684 -4.106 -25.739 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.090 -4.316 -26.764 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.747 -1.943 -24.915 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.116 -1.969 -26.549 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.050 -2.128 -25.777 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.219 -0.702 -26.366 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.062 -1.301 -28.387 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.730 -2.440 -28.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.783 -3.550 -28.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.189 -4.106 -27.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.478 -3.001 -27.460 1.00 0.00 H new ATOM 379 N CYS A 24 -14.792 -4.333 -23.865 1.00 0.00 N ATOM 380 CA CYS A 24 -16.245 -4.338 -23.946 1.00 0.00 C ATOM 381 C CYS A 24 -16.830 -3.185 -24.762 1.00 0.00 C ATOM 382 O CYS A 24 -16.459 -2.929 -25.915 1.00 0.00 O ATOM 383 CB CYS A 24 -16.865 -4.314 -22.521 1.00 0.00 C ATOM 384 SG CYS A 24 -16.446 -2.824 -21.551 1.00 0.00 S ATOM 0 H CYS A 24 -14.437 -4.016 -22.963 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.503 -5.259 -24.469 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.949 -4.386 -22.607 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.529 -5.196 -21.975 1.00 0.00 H new