USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 220 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -1.41 K(o=-1.4,f=-3.4!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.071) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -3.795 14.662 -4.827 1.00 0.00 N ATOM 18 CA LEU A 2 -5.140 14.972 -5.288 1.00 0.00 C ATOM 19 C LEU A 2 -5.922 15.686 -4.173 1.00 0.00 C ATOM 20 O LEU A 2 -5.530 16.769 -3.739 1.00 0.00 O ATOM 21 CB LEU A 2 -5.839 13.680 -5.753 1.00 0.00 C ATOM 22 CG LEU A 2 -4.906 12.563 -6.216 1.00 0.00 C ATOM 23 CD1 LEU A 2 -4.449 11.731 -5.027 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.606 11.688 -7.243 1.00 0.00 C ATOM 0 HA LEU A 2 -5.096 15.649 -6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.452 13.303 -4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.517 13.927 -6.570 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.027 13.009 -6.682 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.785 10.938 -5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.918 12.368 -4.320 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.317 11.290 -4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.931 10.895 -7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.498 11.247 -6.798 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.892 12.294 -8.103 1.00 0.00 H new ATOM 36 N SER A 3 -7.004 15.076 -3.691 1.00 0.00 N ATOM 37 CA SER A 3 -7.797 15.649 -2.618 1.00 0.00 C ATOM 38 C SER A 3 -8.118 14.569 -1.592 1.00 0.00 C ATOM 39 O SER A 3 -8.534 14.858 -0.470 1.00 0.00 O ATOM 40 CB SER A 3 -9.089 16.256 -3.168 1.00 0.00 C ATOM 41 OG SER A 3 -8.821 17.413 -3.942 1.00 0.00 O ATOM 0 H SER A 3 -7.349 14.179 -4.033 1.00 0.00 H new ATOM 0 HA SER A 3 -7.224 16.444 -2.140 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.609 15.519 -3.779 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.754 16.513 -2.343 1.00 0.00 H new ATOM 0 HG SER A 3 -9.663 17.781 -4.283 1.00 0.00 H new ATOM 47 N ARG A 4 -7.930 13.315 -2.003 1.00 0.00 N ATOM 48 CA ARG A 4 -8.200 12.172 -1.157 1.00 0.00 C ATOM 49 C ARG A 4 -6.920 11.433 -0.818 1.00 0.00 C ATOM 50 O ARG A 4 -6.776 10.853 0.259 1.00 0.00 O ATOM 51 CB ARG A 4 -9.146 11.234 -1.900 1.00 0.00 C ATOM 52 CG ARG A 4 -8.450 10.294 -2.883 1.00 0.00 C ATOM 53 CD ARG A 4 -9.304 10.059 -4.116 1.00 0.00 C ATOM 54 NE ARG A 4 -10.230 8.941 -3.940 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.482 9.067 -3.500 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.972 10.263 -3.193 1.00 0.00 N ATOM 57 NH2 ARG A 4 -12.248 7.993 -3.369 1.00 0.00 N ATOM 0 H ARG A 4 -7.586 13.072 -2.932 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.651 12.515 -0.226 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.695 10.638 -1.171 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.880 11.830 -2.442 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.490 10.718 -3.178 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.242 9.342 -2.395 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.868 10.964 -4.343 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.658 9.863 -4.972 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.896 8.005 -4.169 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.389 11.094 -3.293 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.931 10.350 -2.857 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.879 7.072 -3.605 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.206 8.088 -3.032 1.00 0.00 H new ATOM 71 N GLY A 5 -6.017 11.431 -1.776 1.00 0.00 N ATOM 72 CA GLY A 5 -4.767 10.731 -1.621 1.00 0.00 C ATOM 73 C GLY A 5 -4.899 9.304 -2.098 1.00 0.00 C ATOM 74 O GLY A 5 -4.348 8.386 -1.491 1.00 0.00 O ATOM 0 H GLY A 5 -6.129 11.908 -2.670 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.986 11.239 -2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.463 10.744 -0.574 1.00 0.00 H new ATOM 78 N LYS A 6 -5.641 9.118 -3.195 1.00 0.00 N ATOM 79 CA LYS A 6 -5.853 7.786 -3.757 1.00 0.00 C ATOM 80 C LYS A 6 -4.547 7.116 -4.085 1.00 0.00 C ATOM 81 O LYS A 6 -4.494 5.901 -4.268 1.00 0.00 O ATOM 82 CB LYS A 6 -6.736 7.823 -4.977 1.00 0.00 C ATOM 83 CG LYS A 6 -6.342 8.877 -5.999 1.00 0.00 C ATOM 84 CD LYS A 6 -5.781 8.245 -7.263 1.00 0.00 C ATOM 85 CE LYS A 6 -6.889 7.763 -8.187 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.661 6.365 -8.646 1.00 0.00 N ATOM 0 H LYS A 6 -6.101 9.871 -3.707 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.362 7.201 -2.991 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.717 6.844 -5.456 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.764 8.004 -4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.211 9.485 -6.250 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.599 9.546 -5.565 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.159 8.970 -7.788 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.138 7.406 -6.997 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.846 7.823 -7.668 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.953 8.423 -9.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.438 6.075 -9.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.760 6.312 -9.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.625 5.731 -7.823 1.00 0.00 H new ATOM 100 N LYS A 7 -3.477 7.893 -4.097 1.00 0.00 N ATOM 101 CA LYS A 7 -2.158 7.336 -4.324 1.00 0.00 C ATOM 102 C LYS A 7 -1.967 6.177 -3.359 1.00 0.00 C ATOM 103 O LYS A 7 -1.175 5.267 -3.581 1.00 0.00 O ATOM 104 CB LYS A 7 -1.088 8.387 -4.073 1.00 0.00 C ATOM 105 CG LYS A 7 -1.319 9.223 -2.821 1.00 0.00 C ATOM 106 CD LYS A 7 -0.672 8.589 -1.601 1.00 0.00 C ATOM 107 CE LYS A 7 -1.297 9.102 -0.313 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.503 10.209 0.287 1.00 0.00 N ATOM 0 H LYS A 7 -3.496 8.903 -3.953 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.071 6.998 -5.357 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.120 7.893 -3.993 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.037 9.051 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.914 10.224 -2.970 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.390 9.335 -2.649 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.778 7.505 -1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.396 8.805 -1.600 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.310 9.450 -0.515 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.377 8.284 0.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.962 10.530 1.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.456 9.871 0.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.448 11.000 -0.385 1.00 0.00 H new ATOM 122 N TRP A 8 -2.745 6.245 -2.290 1.00 0.00 N ATOM 123 CA TRP A 8 -2.756 5.228 -1.246 1.00 0.00 C ATOM 124 C TRP A 8 -3.484 4.017 -1.735 1.00 0.00 C ATOM 125 O TRP A 8 -3.077 2.897 -1.477 1.00 0.00 O ATOM 126 CB TRP A 8 -3.450 5.715 0.030 1.00 0.00 C ATOM 127 CG TRP A 8 -4.938 5.463 0.042 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.840 6.011 -0.804 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.690 4.600 0.913 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.107 5.591 -0.508 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.047 4.726 0.550 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.359 3.749 1.970 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.062 4.038 1.208 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.367 3.066 2.619 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.703 3.218 2.241 1.00 0.00 C ATOM 0 H TRP A 8 -3.393 7.014 -2.120 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.717 4.999 -1.011 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.999 5.220 0.890 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.270 6.784 0.146 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.592 6.690 -1.607 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.957 5.876 -0.996 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.330 3.627 2.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.095 4.148 0.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.119 2.402 3.434 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.469 2.676 2.776 1.00 0.00 H new ATOM 146 N THR A 9 -4.577 4.274 -2.449 1.00 0.00 N ATOM 147 CA THR A 9 -5.411 3.223 -2.986 1.00 0.00 C ATOM 148 C THR A 9 -4.540 2.267 -3.736 1.00 0.00 C ATOM 149 O THR A 9 -4.800 1.076 -3.790 1.00 0.00 O ATOM 150 CB THR A 9 -6.501 3.794 -3.891 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.785 3.400 -3.441 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.367 3.361 -5.332 1.00 0.00 C ATOM 0 H THR A 9 -4.902 5.216 -2.666 1.00 0.00 H new ATOM 0 HA THR A 9 -5.914 2.702 -2.171 1.00 0.00 H new ATOM 0 HB THR A 9 -6.381 4.876 -3.841 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.469 3.777 -4.033 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.172 3.801 -5.921 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.406 3.695 -5.724 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.426 2.274 -5.392 1.00 0.00 H new ATOM 160 N GLU A 10 -3.463 2.806 -4.250 1.00 0.00 N ATOM 161 CA GLU A 10 -2.484 2.027 -4.927 1.00 0.00 C ATOM 162 C GLU A 10 -2.076 0.872 -4.036 1.00 0.00 C ATOM 163 O GLU A 10 -1.954 -0.274 -4.469 1.00 0.00 O ATOM 164 CB GLU A 10 -1.280 2.913 -5.167 1.00 0.00 C ATOM 165 CG GLU A 10 -0.068 2.113 -5.554 1.00 0.00 C ATOM 166 CD GLU A 10 1.129 2.360 -4.654 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.952 2.353 -3.418 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.244 2.544 -5.185 1.00 0.00 O ATOM 0 H GLU A 10 -3.249 3.802 -4.205 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.875 1.642 -5.869 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.508 3.631 -5.954 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.065 3.486 -4.265 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.319 1.053 -5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.204 2.353 -6.582 1.00 0.00 H new ATOM 175 N LYS A 11 -1.881 1.213 -2.780 1.00 0.00 N ATOM 176 CA LYS A 11 -1.496 0.262 -1.770 1.00 0.00 C ATOM 177 C LYS A 11 -2.576 -0.747 -1.549 1.00 0.00 C ATOM 178 O LYS A 11 -2.327 -1.854 -1.098 1.00 0.00 O ATOM 179 CB LYS A 11 -1.252 0.971 -0.477 1.00 0.00 C ATOM 180 CG LYS A 11 -0.199 2.036 -0.595 1.00 0.00 C ATOM 181 CD LYS A 11 -0.253 3.025 0.564 1.00 0.00 C ATOM 182 CE LYS A 11 -1.244 2.590 1.639 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.102 3.390 2.887 1.00 0.00 N ATOM 0 H LYS A 11 -1.987 2.166 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.591 -0.241 -2.111 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.183 1.421 -0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.949 0.247 0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.786 1.570 -0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.330 2.572 -1.535 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.739 3.123 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.534 4.009 0.188 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.260 2.691 1.257 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.092 1.535 1.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.794 3.062 3.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.141 3.274 3.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.272 4.394 2.677 1.00 0.00 H new ATOM 197 N LEU A 12 -3.777 -0.362 -1.872 1.00 0.00 N ATOM 198 CA LEU A 12 -4.897 -1.253 -1.701 1.00 0.00 C ATOM 199 C LEU A 12 -5.148 -1.885 -3.016 1.00 0.00 C ATOM 200 O LEU A 12 -5.499 -3.058 -3.119 1.00 0.00 O ATOM 201 CB LEU A 12 -6.130 -0.593 -1.140 1.00 0.00 C ATOM 202 CG LEU A 12 -6.026 0.863 -0.760 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.820 1.071 0.489 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.583 1.297 -0.555 1.00 0.00 C ATOM 0 H LEU A 12 -4.009 0.555 -2.253 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.647 -2.000 -0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.929 -0.693 -1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.438 -1.151 -0.256 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.420 1.474 -1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.762 2.118 0.787 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.861 0.803 0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.417 0.444 1.285 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.556 2.352 -0.283 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.135 0.705 0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.023 1.146 -1.478 1.00 0.00 H new ATOM 216 N ALA A 13 -4.810 -1.134 -4.039 1.00 0.00 N ATOM 217 CA ALA A 13 -4.852 -1.687 -5.352 1.00 0.00 C ATOM 218 C ALA A 13 -3.875 -2.851 -5.321 1.00 0.00 C ATOM 219 O ALA A 13 -3.904 -3.736 -6.176 1.00 0.00 O ATOM 220 CB ALA A 13 -4.472 -0.660 -6.409 1.00 0.00 C ATOM 0 H ALA A 13 -4.511 -0.161 -3.981 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.857 -2.011 -5.621 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.516 -1.120 -7.396 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.167 0.178 -6.368 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.460 -0.302 -6.221 1.00 0.00 H new ATOM 226 N ARG A 14 -3.016 -2.845 -4.275 1.00 0.00 N ATOM 227 CA ARG A 14 -2.047 -3.906 -4.087 1.00 0.00 C ATOM 228 C ARG A 14 -2.333 -4.688 -2.805 1.00 0.00 C ATOM 229 O ARG A 14 -1.822 -5.792 -2.622 1.00 0.00 O ATOM 230 CB ARG A 14 -0.663 -3.302 -3.978 1.00 0.00 C ATOM 231 CG ARG A 14 -0.590 -2.355 -2.806 1.00 0.00 C ATOM 232 CD ARG A 14 0.553 -2.666 -1.878 1.00 0.00 C ATOM 233 NE ARG A 14 1.823 -2.821 -2.589 1.00 0.00 N ATOM 234 CZ ARG A 14 2.462 -1.828 -3.213 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.976 -0.592 -3.196 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.599 -2.074 -3.848 1.00 0.00 N ATOM 0 H ARG A 14 -2.988 -2.115 -3.563 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.111 -4.582 -4.939 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.077 -4.093 -3.860 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.418 -2.771 -4.898 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.486 -1.335 -3.175 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.526 -2.399 -2.250 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.647 -1.868 -1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.333 -3.582 -1.329 1.00 0.00 H new ATOM 0 HE ARG A 14 2.248 -3.748 -2.609 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.106 -0.393 -2.703 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.473 0.158 -3.676 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.983 -3.019 -3.859 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.090 -1.318 -4.326 1.00 0.00 H new ATOM 250 N PHE A 15 -3.124 -4.099 -1.898 1.00 0.00 N ATOM 251 CA PHE A 15 -3.414 -4.766 -0.626 1.00 0.00 C ATOM 252 C PHE A 15 -4.893 -5.059 -0.449 1.00 0.00 C ATOM 253 O PHE A 15 -5.266 -6.082 0.123 1.00 0.00 O ATOM 254 CB PHE A 15 -2.824 -3.979 0.554 1.00 0.00 C ATOM 255 CG PHE A 15 -3.512 -2.718 0.952 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.867 -2.665 1.198 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.761 -1.574 1.125 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.454 -1.504 1.597 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.332 -0.416 1.538 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.688 -0.368 1.779 1.00 0.00 C ATOM 0 H PHE A 15 -3.563 -3.186 -2.017 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.922 -5.738 -0.647 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.803 -4.639 1.421 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.789 -3.736 0.313 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.469 -3.553 1.073 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.699 -1.601 0.928 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.519 -1.470 1.772 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.726 0.467 1.678 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.149 0.551 2.108 1.00 0.00 H new ATOM 270 N GLN A 16 -5.735 -4.186 -0.970 1.00 0.00 N ATOM 271 CA GLN A 16 -7.179 -4.382 -0.913 1.00 0.00 C ATOM 272 C GLN A 16 -7.543 -5.800 -1.376 1.00 0.00 C ATOM 273 O GLN A 16 -8.639 -6.297 -1.118 1.00 0.00 O ATOM 274 CB GLN A 16 -7.854 -3.336 -1.798 1.00 0.00 C ATOM 275 CG GLN A 16 -8.129 -3.800 -3.223 1.00 0.00 C ATOM 276 CD GLN A 16 -9.509 -4.406 -3.385 1.00 0.00 C ATOM 277 OE1 GLN A 16 -9.680 -5.622 -3.298 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.503 -3.558 -3.621 1.00 0.00 N ATOM 0 H GLN A 16 -5.446 -3.329 -1.441 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.526 -4.266 0.114 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.796 -3.041 -1.337 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.224 -2.447 -1.833 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -8.026 -2.954 -3.902 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.378 -4.535 -3.513 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.315 -2.557 -3.685 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.454 -3.907 -3.738 1.00 0.00 H new ATOM 287 N ARG A 17 -6.590 -6.433 -2.061 1.00 0.00 N ATOM 288 CA ARG A 17 -6.728 -7.787 -2.584 1.00 0.00 C ATOM 289 C ARG A 17 -7.314 -8.753 -1.558 1.00 0.00 C ATOM 290 O ARG A 17 -7.774 -9.838 -1.916 1.00 0.00 O ATOM 291 CB ARG A 17 -5.357 -8.292 -3.039 1.00 0.00 C ATOM 292 CG ARG A 17 -4.191 -7.686 -2.259 1.00 0.00 C ATOM 293 CD ARG A 17 -3.102 -8.711 -2.001 1.00 0.00 C ATOM 294 NE ARG A 17 -1.996 -8.589 -2.947 1.00 0.00 N ATOM 295 CZ ARG A 17 -0.790 -9.117 -2.748 1.00 0.00 C ATOM 296 NH1 ARG A 17 -0.532 -9.801 -1.640 1.00 0.00 N ATOM 297 NH2 ARG A 17 0.161 -8.960 -3.659 1.00 0.00 N ATOM 0 H ARG A 17 -5.686 -6.009 -2.270 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.422 -7.748 -3.423 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.327 -9.377 -2.937 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.230 -8.068 -4.098 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.777 -6.846 -2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.553 -7.291 -1.310 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.725 -8.590 -0.986 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.525 -9.713 -2.067 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.157 -8.069 -3.810 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.259 -9.924 -0.936 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.394 -10.203 -1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.032 -8.435 -4.512 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.085 -9.364 -3.507 1.00 0.00 H new ATOM 311 N SER A 18 -7.296 -8.360 -0.287 1.00 0.00 N ATOM 312 CA SER A 18 -7.831 -9.195 0.790 1.00 0.00 C ATOM 313 C SER A 18 -9.154 -9.839 0.395 1.00 0.00 C ATOM 314 O SER A 18 -9.521 -10.897 0.906 1.00 0.00 O ATOM 315 CB SER A 18 -8.038 -8.373 2.051 1.00 0.00 C ATOM 316 OG SER A 18 -6.830 -7.764 2.474 1.00 0.00 O ATOM 0 H SER A 18 -6.916 -7.466 0.025 1.00 0.00 H new ATOM 0 HA SER A 18 -7.101 -9.982 0.979 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.790 -7.605 1.868 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.423 -9.013 2.845 1.00 0.00 H new ATOM 0 HG SER A 18 -6.994 -7.241 3.286 1.00 0.00 H new ATOM 322 N SER A 19 -9.852 -9.202 -0.535 1.00 0.00 N ATOM 323 CA SER A 19 -11.126 -9.714 -1.029 1.00 0.00 C ATOM 324 C SER A 19 -10.962 -11.124 -1.599 1.00 0.00 C ATOM 325 O SER A 19 -11.941 -11.777 -1.963 1.00 0.00 O ATOM 326 CB SER A 19 -11.677 -8.785 -2.107 1.00 0.00 C ATOM 327 OG SER A 19 -12.883 -8.171 -1.689 1.00 0.00 O ATOM 0 H SER A 19 -9.557 -8.326 -0.965 1.00 0.00 H new ATOM 0 HA SER A 19 -11.825 -9.757 -0.193 1.00 0.00 H new ATOM 0 HB2 SER A 19 -10.938 -8.019 -2.342 1.00 0.00 H new ATOM 0 HB3 SER A 19 -11.852 -9.350 -3.022 1.00 0.00 H new ATOM 0 HG SER A 19 -13.212 -7.580 -2.398 1.00 0.00 H new ATOM 333 N ALA A 20 -9.712 -11.582 -1.674 1.00 0.00 N ATOM 334 CA ALA A 20 -9.390 -12.909 -2.196 1.00 0.00 C ATOM 335 C ALA A 20 -10.351 -13.968 -1.680 1.00 0.00 C ATOM 336 O ALA A 20 -10.636 -14.955 -2.358 1.00 0.00 O ATOM 337 CB ALA A 20 -7.967 -13.279 -1.817 1.00 0.00 C ATOM 0 H ALA A 20 -8.898 -11.045 -1.376 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.487 -12.872 -3.281 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.732 -14.269 -2.208 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.277 -12.549 -2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.870 -13.286 -0.731 1.00 0.00 H new ATOM 343 N LYS A 21 -10.860 -13.737 -0.485 1.00 0.00 N ATOM 344 CA LYS A 21 -11.809 -14.641 0.132 1.00 0.00 C ATOM 345 C LYS A 21 -13.045 -13.873 0.543 1.00 0.00 C ATOM 346 O LYS A 21 -13.346 -13.699 1.723 1.00 0.00 O ATOM 347 CB LYS A 21 -11.207 -15.318 1.348 1.00 0.00 C ATOM 348 CG LYS A 21 -9.771 -15.776 1.154 1.00 0.00 C ATOM 349 CD LYS A 21 -9.183 -16.323 2.446 1.00 0.00 C ATOM 350 CE LYS A 21 -9.137 -15.261 3.534 1.00 0.00 C ATOM 351 NZ LYS A 21 -7.792 -15.171 4.165 1.00 0.00 N ATOM 0 H LYS A 21 -10.628 -12.922 0.082 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.072 -15.410 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.247 -14.629 2.191 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.820 -16.180 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.734 -16.544 0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.166 -14.941 0.802 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -9.779 -17.169 2.788 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.176 -16.697 2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.404 -14.294 3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.881 -15.490 4.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.802 -14.436 4.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.548 -16.087 4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.085 -14.927 3.442 1.00 0.00 H new ATOM 365 N LYS A 22 -13.743 -13.428 -0.465 1.00 0.00 N ATOM 366 CA LYS A 22 -14.974 -12.666 -0.293 1.00 0.00 C ATOM 367 C LYS A 22 -16.190 -13.480 -0.736 1.00 0.00 C ATOM 368 O LYS A 22 -17.262 -12.926 -0.976 1.00 0.00 O ATOM 369 CB LYS A 22 -14.903 -11.362 -1.090 1.00 0.00 C ATOM 370 CG LYS A 22 -15.979 -10.356 -0.712 1.00 0.00 C ATOM 371 CD LYS A 22 -16.532 -9.641 -1.935 1.00 0.00 C ATOM 372 CE LYS A 22 -17.295 -10.595 -2.841 1.00 0.00 C ATOM 373 NZ LYS A 22 -17.177 -10.212 -4.275 1.00 0.00 N ATOM 0 H LYS A 22 -13.482 -13.579 -1.440 1.00 0.00 H new ATOM 0 HA LYS A 22 -15.083 -12.435 0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.924 -10.907 -0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -14.989 -11.591 -2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -16.789 -10.867 -0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -15.566 -9.624 -0.018 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.191 -8.833 -1.618 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -15.714 -9.185 -2.492 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -16.916 -11.608 -2.703 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -18.346 -10.606 -2.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -17.711 -10.887 -4.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.562 -9.255 -4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -16.176 -10.226 -4.557 1.00 0.00 H new ATOM 387 N LYS A 23 -16.018 -14.796 -0.834 1.00 0.00 N ATOM 388 CA LYS A 23 -17.102 -15.678 -1.238 1.00 0.00 C ATOM 389 C LYS A 23 -17.123 -16.923 -0.363 1.00 0.00 C ATOM 390 O LYS A 23 -17.036 -18.049 -0.853 1.00 0.00 O ATOM 391 CB LYS A 23 -16.949 -16.072 -2.710 1.00 0.00 C ATOM 392 CG LYS A 23 -15.676 -16.850 -3.002 1.00 0.00 C ATOM 393 CD LYS A 23 -14.589 -15.951 -3.570 1.00 0.00 C ATOM 394 CE LYS A 23 -13.515 -16.755 -4.283 1.00 0.00 C ATOM 395 NZ LYS A 23 -12.889 -17.766 -3.385 1.00 0.00 N ATOM 0 H LYS A 23 -15.137 -15.272 -0.639 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.045 -15.146 -1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -17.808 -16.673 -3.008 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.962 -15.170 -3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.318 -17.321 -2.086 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.892 -17.651 -3.709 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.032 -15.238 -4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.137 -15.372 -2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.951 -17.257 -5.147 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.747 -16.080 -4.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.084 -18.211 -3.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.555 -17.300 -2.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.590 -18.494 -3.140 1.00 0.00 H new ATOM 409 N ARG A 24 -17.240 -16.707 0.940 1.00 0.00 N ATOM 410 CA ARG A 24 -17.275 -17.802 1.902 1.00 0.00 C ATOM 411 C ARG A 24 -15.967 -18.587 1.879 1.00 0.00 C ATOM 412 O ARG A 24 -15.849 -19.516 1.051 1.00 0.00 O ATOM 413 CB ARG A 24 -18.449 -18.737 1.604 1.00 0.00 C ATOM 414 CG ARG A 24 -19.804 -18.050 1.667 1.00 0.00 C ATOM 415 CD ARG A 24 -20.874 -18.978 2.219 1.00 0.00 C ATOM 416 NE ARG A 24 -22.219 -18.441 2.026 1.00 0.00 N ATOM 417 CZ ARG A 24 -23.332 -19.154 2.183 1.00 0.00 C ATOM 418 NH1 ARG A 24 -23.265 -20.432 2.532 1.00 0.00 N ATOM 419 NH2 ARG A 24 -24.515 -18.588 1.988 1.00 0.00 N ATOM 420 OXT ARG A 24 -15.071 -18.267 2.688 1.00 0.00 O ATOM 0 H ARG A 24 -17.313 -15.779 1.357 1.00 0.00 H new ATOM 0 HA ARG A 24 -17.405 -17.374 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -18.316 -19.170 0.612 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -18.436 -19.562 2.316 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -19.734 -17.161 2.294 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -20.090 -17.715 0.670 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -20.798 -19.949 1.730 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -20.698 -19.141 3.282 1.00 0.00 H new ATOM 0 HE ARG A 24 -22.311 -17.462 1.755 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -22.357 -20.873 2.681 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -24.121 -20.974 2.651 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -24.572 -17.606 1.718 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -25.368 -19.134 2.108 1.00 0.00 H new