USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 212 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 GLN : amide:sc= -1.03 X(o=-1,f=-1.4) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -143:sc= -0.395 (180deg=-1.41) USER MOD Single : A 8 THR OG1 : rot 80:sc= 1.01 USER MOD Single : A 14 LYS NZ :NH3+ -128:sc= 0.38 (180deg=-0.908) USER MOD Single : A 26 LYS NZ :NH3+ -167:sc= -0.0445 (180deg=-0.288) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 2 5.414 8.043 0.613 1.00 0.00 N ATOM 25 CA CYS A 2 4.061 7.544 0.395 1.00 0.00 C ATOM 26 C CYS A 2 3.709 7.551 -1.082 1.00 0.00 C ATOM 27 O CYS A 2 3.191 8.534 -1.614 1.00 0.00 O ATOM 28 CB CYS A 2 3.055 8.373 1.175 1.00 0.00 C ATOM 29 SG CYS A 2 1.322 7.822 1.013 1.00 0.00 S ATOM 0 HA CYS A 2 4.022 6.515 0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.330 8.356 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.125 9.409 0.844 1.00 0.00 H new ATOM 34 N GLN A 3 3.995 6.438 -1.730 1.00 0.00 N ATOM 35 CA GLN A 3 3.716 6.274 -3.154 1.00 0.00 C ATOM 36 C GLN A 3 2.224 6.453 -3.427 1.00 0.00 C ATOM 37 O GLN A 3 1.500 7.006 -2.599 1.00 0.00 O ATOM 38 CB GLN A 3 4.190 4.899 -3.648 1.00 0.00 C ATOM 39 CG GLN A 3 5.211 4.977 -4.774 1.00 0.00 C ATOM 40 CD GLN A 3 4.747 5.847 -5.925 1.00 0.00 C ATOM 41 OE1 GLN A 3 4.990 7.054 -5.943 1.00 0.00 O ATOM 42 NE2 GLN A 3 4.075 5.237 -6.894 1.00 0.00 N ATOM 0 H GLN A 3 4.425 5.623 -1.292 1.00 0.00 H new ATOM 0 HA GLN A 3 4.265 7.040 -3.701 1.00 0.00 H new ATOM 0 HB2 GLN A 3 4.624 4.351 -2.812 1.00 0.00 H new ATOM 0 HB3 GLN A 3 3.327 4.327 -3.990 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.149 5.370 -4.382 1.00 0.00 H new ATOM 0 HG3 GLN A 3 5.416 3.972 -5.143 1.00 0.00 H new ATOM 0 HE21 GLN A 3 3.896 4.234 -6.838 1.00 0.00 H new ATOM 0 HE22 GLN A 3 3.737 5.771 -7.695 1.00 0.00 H new ATOM 51 N LYS A 4 1.766 5.994 -4.587 1.00 0.00 N ATOM 52 CA LYS A 4 0.359 6.126 -4.946 1.00 0.00 C ATOM 53 C LYS A 4 -0.350 4.774 -4.952 1.00 0.00 C ATOM 54 O LYS A 4 -0.810 4.303 -5.993 1.00 0.00 O ATOM 55 CB LYS A 4 0.220 6.813 -6.309 1.00 0.00 C ATOM 56 CG LYS A 4 -0.439 8.182 -6.231 1.00 0.00 C ATOM 57 CD LYS A 4 0.273 9.092 -5.240 1.00 0.00 C ATOM 58 CE LYS A 4 -0.417 9.092 -3.883 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.987 10.427 -3.550 1.00 0.00 N ATOM 0 H LYS A 4 2.343 5.531 -5.289 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.121 6.745 -4.188 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.208 6.919 -6.757 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.364 6.174 -6.972 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.435 8.645 -7.218 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.482 8.068 -5.936 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.306 8.766 -5.123 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.302 10.108 -5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.212 8.347 -3.880 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.297 8.800 -3.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.448 10.385 -2.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.225 11.134 -3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.687 10.695 -4.271 1.00 0.00 H new ATOM 73 N TRP A 5 -0.455 4.166 -3.775 1.00 0.00 N ATOM 74 CA TRP A 5 -1.131 2.879 -3.631 1.00 0.00 C ATOM 75 C TRP A 5 -0.526 1.821 -4.555 1.00 0.00 C ATOM 76 O TRP A 5 0.194 2.139 -5.501 1.00 0.00 O ATOM 77 CB TRP A 5 -2.629 3.060 -3.921 1.00 0.00 C ATOM 78 CG TRP A 5 -3.377 1.781 -4.161 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.796 0.884 -3.220 1.00 0.00 C ATOM 80 CD2 TRP A 5 -3.804 1.263 -5.427 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.450 -0.162 -3.825 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.468 0.048 -5.179 1.00 0.00 C ATOM 83 CE3 TRP A 5 -3.686 1.708 -6.747 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -5.014 -0.726 -6.200 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -4.228 0.940 -7.760 1.00 0.00 C ATOM 86 CH2 TRP A 5 -4.885 -0.265 -7.482 1.00 0.00 C ATOM 0 H TRP A 5 -0.080 4.544 -2.905 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.997 2.527 -2.608 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -3.088 3.582 -3.081 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.742 3.701 -4.795 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.637 0.982 -2.156 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.856 -0.965 -3.344 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.180 2.636 -6.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.521 -1.656 -5.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.143 1.275 -8.783 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.298 -0.842 -8.296 1.00 0.00 H new ATOM 97 N MET A 6 -0.836 0.560 -4.265 1.00 0.00 N ATOM 98 CA MET A 6 -0.349 -0.572 -5.051 1.00 0.00 C ATOM 99 C MET A 6 1.151 -0.484 -5.318 1.00 0.00 C ATOM 100 O MET A 6 1.617 -0.847 -6.398 1.00 0.00 O ATOM 101 CB MET A 6 -1.116 -0.671 -6.374 1.00 0.00 C ATOM 102 CG MET A 6 -0.803 0.448 -7.355 1.00 0.00 C ATOM 103 SD MET A 6 -1.424 0.111 -9.014 1.00 0.00 S ATOM 104 CE MET A 6 -1.657 1.775 -9.633 1.00 0.00 C ATOM 0 H MET A 6 -1.431 0.294 -3.480 1.00 0.00 H new ATOM 0 HA MET A 6 -0.524 -1.473 -4.463 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.887 -1.627 -6.844 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.185 -0.667 -6.163 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.239 1.378 -6.990 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.276 0.597 -7.398 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.551 1.810 -10.256 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.772 2.462 -8.795 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.790 2.068 -10.226 1.00 0.00 H new ATOM 114 N TRP A 7 1.907 -0.017 -4.331 1.00 0.00 N ATOM 115 CA TRP A 7 3.350 0.092 -4.476 1.00 0.00 C ATOM 116 C TRP A 7 4.044 -1.136 -3.874 1.00 0.00 C ATOM 117 O TRP A 7 3.523 -1.768 -2.955 1.00 0.00 O ATOM 118 CB TRP A 7 3.859 1.380 -3.812 1.00 0.00 C ATOM 119 CG TRP A 7 5.189 1.202 -3.157 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.440 1.114 -1.825 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.444 1.053 -3.817 1.00 0.00 C ATOM 122 NE1 TRP A 7 6.784 0.915 -1.613 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.420 0.875 -2.824 1.00 0.00 C ATOM 124 CE3 TRP A 7 6.833 1.052 -5.155 1.00 0.00 C ATOM 125 CZ2 TRP A 7 8.765 0.693 -3.129 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.165 0.871 -5.461 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.118 0.692 -4.451 1.00 0.00 C ATOM 0 H TRP A 7 1.546 0.290 -3.428 1.00 0.00 H new ATOM 0 HA TRP A 7 3.589 0.135 -5.539 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.930 2.167 -4.562 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.134 1.712 -3.069 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.694 1.189 -1.047 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.233 0.814 -0.703 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.103 1.191 -5.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.503 0.558 -2.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.478 0.867 -6.495 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.154 0.550 -4.721 1.00 0.00 H new ATOM 138 N THR A 8 5.219 -1.464 -4.407 1.00 0.00 N ATOM 139 CA THR A 8 5.994 -2.612 -3.943 1.00 0.00 C ATOM 140 C THR A 8 6.224 -2.579 -2.429 1.00 0.00 C ATOM 141 O THR A 8 6.757 -1.607 -1.896 1.00 0.00 O ATOM 142 CB THR A 8 7.341 -2.663 -4.669 1.00 0.00 C ATOM 143 OG1 THR A 8 7.382 -1.712 -5.719 1.00 0.00 O ATOM 144 CG2 THR A 8 7.642 -4.016 -5.269 1.00 0.00 C ATOM 0 H THR A 8 5.658 -0.945 -5.168 1.00 0.00 H new ATOM 0 HA THR A 8 5.416 -3.508 -4.170 1.00 0.00 H new ATOM 0 HB THR A 8 8.089 -2.443 -3.907 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.573 -0.825 -5.349 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.610 -3.985 -5.769 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.665 -4.767 -4.479 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.868 -4.274 -5.992 1.00 0.00 H new ATOM 152 N CYS A 9 5.833 -3.655 -1.743 1.00 0.00 N ATOM 153 CA CYS A 9 6.015 -3.751 -0.293 1.00 0.00 C ATOM 154 C CYS A 9 7.292 -4.526 0.029 1.00 0.00 C ATOM 155 O CYS A 9 7.583 -5.538 -0.609 1.00 0.00 O ATOM 156 CB CYS A 9 4.794 -4.429 0.353 1.00 0.00 C ATOM 157 SG CYS A 9 5.085 -5.126 2.019 1.00 0.00 S ATOM 0 H CYS A 9 5.390 -4.470 -2.167 1.00 0.00 H new ATOM 0 HA CYS A 9 6.109 -2.745 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.985 -3.701 0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.452 -5.229 -0.304 1.00 0.00 H new ATOM 162 N ASP A 10 8.058 -4.053 1.015 1.00 0.00 N ATOM 163 CA ASP A 10 9.300 -4.732 1.381 1.00 0.00 C ATOM 164 C ASP A 10 9.801 -4.280 2.750 1.00 0.00 C ATOM 165 O ASP A 10 9.071 -3.642 3.508 1.00 0.00 O ATOM 166 CB ASP A 10 10.370 -4.477 0.316 1.00 0.00 C ATOM 167 CG ASP A 10 10.804 -3.025 0.263 1.00 0.00 C ATOM 168 OD1 ASP A 10 10.001 -2.151 0.652 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.947 -2.762 -0.167 1.00 0.00 O ATOM 0 H ASP A 10 7.845 -3.220 1.564 1.00 0.00 H new ATOM 0 HA ASP A 10 9.095 -5.801 1.437 1.00 0.00 H new ATOM 0 HB2 ASP A 10 11.237 -5.105 0.520 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.985 -4.773 -0.660 1.00 0.00 H new ATOM 174 N GLU A 11 11.054 -4.614 3.059 1.00 0.00 N ATOM 175 CA GLU A 11 11.654 -4.238 4.336 1.00 0.00 C ATOM 176 C GLU A 11 11.438 -2.755 4.602 1.00 0.00 C ATOM 177 O GLU A 11 11.175 -2.345 5.733 1.00 0.00 O ATOM 178 CB GLU A 11 13.149 -4.560 4.339 1.00 0.00 C ATOM 179 CG GLU A 11 13.882 -4.059 3.105 1.00 0.00 C ATOM 180 CD GLU A 11 14.906 -5.051 2.592 1.00 0.00 C ATOM 181 OE1 GLU A 11 14.497 -6.063 1.983 1.00 0.00 O ATOM 182 OE2 GLU A 11 16.115 -4.819 2.798 1.00 0.00 O ATOM 0 H GLU A 11 11.671 -5.143 2.443 1.00 0.00 H new ATOM 0 HA GLU A 11 11.172 -4.812 5.127 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.605 -4.120 5.226 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.279 -5.639 4.416 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.158 -3.850 2.317 1.00 0.00 H new ATOM 0 HG3 GLU A 11 14.379 -3.118 3.340 1.00 0.00 H new ATOM 189 N GLU A 12 11.530 -1.958 3.544 1.00 0.00 N ATOM 190 CA GLU A 12 11.322 -0.523 3.652 1.00 0.00 C ATOM 191 C GLU A 12 10.313 -0.059 2.609 1.00 0.00 C ATOM 192 O GLU A 12 10.652 0.143 1.444 1.00 0.00 O ATOM 193 CB GLU A 12 12.645 0.225 3.472 1.00 0.00 C ATOM 194 CG GLU A 12 13.345 -0.087 2.159 1.00 0.00 C ATOM 195 CD GLU A 12 14.846 -0.229 2.319 1.00 0.00 C ATOM 196 OE1 GLU A 12 15.466 0.673 2.920 1.00 0.00 O ATOM 197 OE2 GLU A 12 15.401 -1.242 1.844 1.00 0.00 O ATOM 0 H GLU A 12 11.747 -2.283 2.602 1.00 0.00 H new ATOM 0 HA GLU A 12 10.931 -0.304 4.645 1.00 0.00 H new ATOM 0 HB2 GLU A 12 12.457 1.297 3.529 1.00 0.00 H new ATOM 0 HB3 GLU A 12 13.310 -0.026 4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 12 12.938 -1.010 1.745 1.00 0.00 H new ATOM 0 HG3 GLU A 12 13.133 0.705 1.441 1.00 0.00 H new ATOM 204 N ARG A 13 9.068 0.097 3.042 1.00 0.00 N ATOM 205 CA ARG A 13 7.993 0.526 2.161 1.00 0.00 C ATOM 206 C ARG A 13 7.965 2.044 2.014 1.00 0.00 C ATOM 207 O ARG A 13 8.649 2.763 2.744 1.00 0.00 O ATOM 208 CB ARG A 13 6.658 0.022 2.704 1.00 0.00 C ATOM 209 CG ARG A 13 6.067 -1.107 1.891 1.00 0.00 C ATOM 210 CD ARG A 13 5.232 -0.584 0.739 1.00 0.00 C ATOM 211 NE ARG A 13 4.035 -1.390 0.523 1.00 0.00 N ATOM 212 CZ ARG A 13 3.049 -1.507 1.408 1.00 0.00 C ATOM 213 NH1 ARG A 13 3.121 -0.893 2.582 1.00 0.00 N ATOM 214 NH2 ARG A 13 1.985 -2.238 1.114 1.00 0.00 N ATOM 0 H ARG A 13 8.778 -0.069 4.006 1.00 0.00 H new ATOM 0 HA ARG A 13 8.169 0.103 1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.796 -0.314 3.732 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.949 0.850 2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.868 -1.737 1.504 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.450 -1.735 2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.943 0.448 0.939 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.833 -0.576 -0.170 1.00 0.00 H new ATOM 0 HE ARG A 13 3.949 -1.894 -0.360 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.937 -0.326 2.812 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.360 -0.988 3.255 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.923 -2.709 0.211 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.227 -2.330 1.790 1.00 0.00 H new ATOM 228 N LYS A 14 7.173 2.524 1.059 1.00 0.00 N ATOM 229 CA LYS A 14 7.056 3.950 0.801 1.00 0.00 C ATOM 230 C LYS A 14 5.638 4.447 1.035 1.00 0.00 C ATOM 231 O LYS A 14 5.426 5.399 1.784 1.00 0.00 O ATOM 232 CB LYS A 14 7.483 4.254 -0.633 1.00 0.00 C ATOM 233 CG LYS A 14 8.983 4.168 -0.844 1.00 0.00 C ATOM 234 CD LYS A 14 9.490 2.743 -0.707 1.00 0.00 C ATOM 235 CE LYS A 14 10.755 2.522 -1.521 1.00 0.00 C ATOM 236 NZ LYS A 14 11.423 1.238 -1.173 1.00 0.00 N ATOM 0 H LYS A 14 6.601 1.939 0.450 1.00 0.00 H new ATOM 0 HA LYS A 14 7.712 4.471 1.498 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.988 3.556 -1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.142 5.254 -0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.233 4.550 -1.834 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.489 4.805 -0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.689 2.525 0.342 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.718 2.048 -1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.509 2.527 -2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.445 3.348 -1.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.424 1.416 -0.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.956 0.817 -0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.356 0.583 -1.978 1.00 0.00 H new ATOM 250 N CYS A 15 4.672 3.804 0.385 1.00 0.00 N ATOM 251 CA CYS A 15 3.266 4.195 0.513 1.00 0.00 C ATOM 252 C CYS A 15 2.895 4.454 1.967 1.00 0.00 C ATOM 253 O CYS A 15 3.643 4.118 2.884 1.00 0.00 O ATOM 254 CB CYS A 15 2.330 3.146 -0.096 1.00 0.00 C ATOM 255 SG CYS A 15 2.500 1.473 0.590 1.00 0.00 S ATOM 0 H CYS A 15 4.834 3.011 -0.235 1.00 0.00 H new ATOM 0 HA CYS A 15 3.141 5.123 -0.045 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.300 3.476 0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.509 3.102 -1.170 1.00 0.00 H new ATOM 260 N CYS A 16 1.741 5.073 2.162 1.00 0.00 N ATOM 261 CA CYS A 16 1.269 5.407 3.497 1.00 0.00 C ATOM 262 C CYS A 16 0.891 4.151 4.278 1.00 0.00 C ATOM 263 O CYS A 16 0.335 3.203 3.722 1.00 0.00 O ATOM 264 CB CYS A 16 0.085 6.369 3.400 1.00 0.00 C ATOM 265 SG CYS A 16 0.546 8.058 2.880 1.00 0.00 S ATOM 0 H CYS A 16 1.112 5.355 1.410 1.00 0.00 H new ATOM 0 HA CYS A 16 2.077 5.897 4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.641 5.967 2.693 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.410 6.420 4.370 1.00 0.00 H new ATOM 270 N GLU A 17 1.210 4.151 5.571 1.00 0.00 N ATOM 271 CA GLU A 17 0.922 3.013 6.442 1.00 0.00 C ATOM 272 C GLU A 17 -0.528 2.553 6.320 1.00 0.00 C ATOM 273 O GLU A 17 -0.846 1.395 6.589 1.00 0.00 O ATOM 274 CB GLU A 17 1.232 3.370 7.898 1.00 0.00 C ATOM 275 CG GLU A 17 0.420 4.544 8.421 1.00 0.00 C ATOM 276 CD GLU A 17 0.669 4.815 9.891 1.00 0.00 C ATOM 277 OE1 GLU A 17 0.546 3.869 10.698 1.00 0.00 O ATOM 278 OE2 GLU A 17 0.985 5.973 10.236 1.00 0.00 O ATOM 0 H GLU A 17 1.670 4.931 6.041 1.00 0.00 H new ATOM 0 HA GLU A 17 1.561 2.189 6.123 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.042 2.499 8.526 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.293 3.603 7.989 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.665 5.436 7.844 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.641 4.345 8.266 1.00 0.00 H new ATOM 285 N GLY A 18 -1.402 3.464 5.915 1.00 0.00 N ATOM 286 CA GLY A 18 -2.807 3.129 5.766 1.00 0.00 C ATOM 287 C GLY A 18 -3.038 1.963 4.822 1.00 0.00 C ATOM 288 O GLY A 18 -4.102 1.342 4.844 1.00 0.00 O ATOM 0 H GLY A 18 -1.165 4.429 5.687 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.223 2.887 6.744 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.346 4.001 5.397 1.00 0.00 H new ATOM 292 N LEU A 19 -2.047 1.668 3.985 1.00 0.00 N ATOM 293 CA LEU A 19 -2.155 0.575 3.026 1.00 0.00 C ATOM 294 C LEU A 19 -1.461 -0.686 3.540 1.00 0.00 C ATOM 295 O LEU A 19 -0.284 -0.655 3.903 1.00 0.00 O ATOM 296 CB LEU A 19 -1.554 1.000 1.684 1.00 0.00 C ATOM 297 CG LEU A 19 -2.186 2.248 1.067 1.00 0.00 C ATOM 298 CD1 LEU A 19 -1.141 3.072 0.331 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.321 1.861 0.130 1.00 0.00 C ATOM 0 H LEU A 19 -1.160 2.171 3.952 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.211 0.343 2.891 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.487 1.179 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.652 0.174 0.980 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.596 2.859 1.871 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.612 3.955 -0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.363 3.380 1.029 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.698 2.472 -0.464 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.760 2.761 -0.301 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.934 1.228 -0.669 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.083 1.316 0.687 1.00 0.00 H new ATOM 311 N VAL A 20 -2.198 -1.795 3.566 1.00 0.00 N ATOM 312 CA VAL A 20 -1.659 -3.071 4.033 1.00 0.00 C ATOM 313 C VAL A 20 -0.438 -3.480 3.212 1.00 0.00 C ATOM 314 O VAL A 20 -0.242 -2.995 2.099 1.00 0.00 O ATOM 315 CB VAL A 20 -2.719 -4.188 3.960 1.00 0.00 C ATOM 316 CG1 VAL A 20 -3.174 -4.406 2.524 1.00 0.00 C ATOM 317 CG2 VAL A 20 -2.180 -5.479 4.559 1.00 0.00 C ATOM 0 H VAL A 20 -3.173 -1.835 3.268 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.364 -2.934 5.073 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.584 -3.877 4.545 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.922 -5.198 2.496 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.607 -3.484 2.136 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.319 -4.692 1.911 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.943 -6.255 4.498 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.296 -5.795 4.006 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.915 -5.313 5.603 1.00 0.00 H new ATOM 327 N CYS A 21 0.383 -4.369 3.768 1.00 0.00 N ATOM 328 CA CYS A 21 1.587 -4.825 3.079 1.00 0.00 C ATOM 329 C CYS A 21 1.444 -6.253 2.563 1.00 0.00 C ATOM 330 O CYS A 21 1.472 -7.212 3.334 1.00 0.00 O ATOM 331 CB CYS A 21 2.804 -4.726 4.000 1.00 0.00 C ATOM 332 SG CYS A 21 4.199 -3.801 3.280 1.00 0.00 S ATOM 0 H CYS A 21 0.237 -4.785 4.688 1.00 0.00 H new ATOM 0 HA CYS A 21 1.730 -4.171 2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.505 -4.246 4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.139 -5.732 4.253 1.00 0.00 H new ATOM 337 N ARG A 22 1.312 -6.377 1.248 1.00 0.00 N ATOM 338 CA ARG A 22 1.188 -7.669 0.593 1.00 0.00 C ATOM 339 C ARG A 22 1.302 -7.489 -0.914 1.00 0.00 C ATOM 340 O ARG A 22 0.335 -7.113 -1.576 1.00 0.00 O ATOM 341 CB ARG A 22 -0.151 -8.316 0.944 1.00 0.00 C ATOM 342 CG ARG A 22 -0.090 -9.182 2.189 1.00 0.00 C ATOM 343 CD ARG A 22 -1.058 -8.697 3.256 1.00 0.00 C ATOM 344 NE ARG A 22 -1.691 -9.807 3.966 1.00 0.00 N ATOM 345 CZ ARG A 22 -2.709 -10.512 3.480 1.00 0.00 C ATOM 346 NH1 ARG A 22 -3.213 -10.228 2.285 1.00 0.00 N ATOM 347 NH2 ARG A 22 -3.225 -11.506 4.191 1.00 0.00 N ATOM 0 H ARG A 22 1.288 -5.584 0.608 1.00 0.00 H new ATOM 0 HA ARG A 22 1.989 -8.322 0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.897 -7.535 1.089 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.485 -8.924 0.103 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.324 -10.214 1.927 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.924 -9.176 2.588 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.526 -8.067 3.969 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.826 -8.077 2.794 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.331 -10.055 4.888 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.820 -9.465 1.734 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.994 -10.773 1.918 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.841 -11.729 5.109 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.006 -12.047 3.819 1.00 0.00 H new ATOM 361 N LEU A 23 2.492 -7.750 -1.451 1.00 0.00 N ATOM 362 CA LEU A 23 2.739 -7.600 -2.883 1.00 0.00 C ATOM 363 C LEU A 23 2.689 -6.129 -3.290 1.00 0.00 C ATOM 364 O LEU A 23 3.673 -5.578 -3.784 1.00 0.00 O ATOM 365 CB LEU A 23 1.719 -8.405 -3.693 1.00 0.00 C ATOM 366 CG LEU A 23 1.392 -9.789 -3.130 1.00 0.00 C ATOM 367 CD1 LEU A 23 0.129 -10.342 -3.773 1.00 0.00 C ATOM 368 CD2 LEU A 23 2.560 -10.739 -3.344 1.00 0.00 C ATOM 0 H LEU A 23 3.300 -8.067 -0.916 1.00 0.00 H new ATOM 0 HA LEU A 23 3.736 -7.985 -3.095 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.796 -7.830 -3.760 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.096 -8.523 -4.709 1.00 0.00 H new ATOM 0 HG LEU A 23 1.218 -9.693 -2.058 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.088 -11.327 -3.360 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.706 -9.672 -3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.275 -10.424 -4.850 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.311 -11.719 -2.938 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.764 -10.830 -4.411 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.443 -10.350 -2.837 1.00 0.00 H new ATOM 380 N TRP A 24 1.539 -5.497 -3.073 1.00 0.00 N ATOM 381 CA TRP A 24 1.359 -4.091 -3.409 1.00 0.00 C ATOM 382 C TRP A 24 0.463 -3.409 -2.378 1.00 0.00 C ATOM 383 O TRP A 24 -0.431 -4.035 -1.810 1.00 0.00 O ATOM 384 CB TRP A 24 0.751 -3.953 -4.806 1.00 0.00 C ATOM 385 CG TRP A 24 -0.620 -4.548 -4.920 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.797 -3.972 -4.539 1.00 0.00 C ATOM 387 CD2 TRP A 24 -0.955 -5.836 -5.450 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.844 -4.823 -4.801 1.00 0.00 N ATOM 389 CE2 TRP A 24 -2.353 -5.973 -5.360 1.00 0.00 C ATOM 390 CE3 TRP A 24 -0.208 -6.885 -5.993 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -3.018 -7.117 -5.793 1.00 0.00 C ATOM 392 CZ3 TRP A 24 -0.870 -8.021 -6.422 1.00 0.00 C ATOM 393 CH2 TRP A 24 -2.262 -8.128 -6.320 1.00 0.00 C ATOM 0 H TRP A 24 0.716 -5.940 -2.664 1.00 0.00 H new ATOM 0 HA TRP A 24 2.335 -3.605 -3.401 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.704 -2.897 -5.071 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.409 -4.434 -5.530 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -1.892 -2.991 -4.097 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.827 -4.630 -4.610 1.00 0.00 H new ATOM 0 HE3 TRP A 24 0.866 -6.810 -6.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.092 -7.203 -5.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -0.304 -8.839 -6.843 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -2.750 -9.028 -6.665 1.00 0.00 H new ATOM 404 N CYS A 25 0.711 -2.125 -2.136 1.00 0.00 N ATOM 405 CA CYS A 25 -0.074 -1.364 -1.168 1.00 0.00 C ATOM 406 C CYS A 25 -1.562 -1.433 -1.500 1.00 0.00 C ATOM 407 O CYS A 25 -1.982 -1.051 -2.591 1.00 0.00 O ATOM 408 CB CYS A 25 0.393 0.093 -1.131 1.00 0.00 C ATOM 409 SG CYS A 25 2.203 0.283 -1.028 1.00 0.00 S ATOM 0 H CYS A 25 1.448 -1.590 -2.596 1.00 0.00 H new ATOM 0 HA CYS A 25 0.078 -1.807 -0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.034 0.603 -2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.064 0.590 -0.275 1.00 0.00 H new ATOM 414 N LYS A 26 -2.352 -1.931 -0.555 1.00 0.00 N ATOM 415 CA LYS A 26 -3.793 -2.056 -0.750 1.00 0.00 C ATOM 416 C LYS A 26 -4.556 -1.162 0.222 1.00 0.00 C ATOM 417 O LYS A 26 -4.130 -0.960 1.360 1.00 0.00 O ATOM 418 CB LYS A 26 -4.227 -3.512 -0.570 1.00 0.00 C ATOM 419 CG LYS A 26 -5.447 -3.888 -1.396 1.00 0.00 C ATOM 420 CD LYS A 26 -6.332 -4.881 -0.660 1.00 0.00 C ATOM 421 CE LYS A 26 -5.592 -6.175 -0.364 1.00 0.00 C ATOM 422 NZ LYS A 26 -5.016 -6.780 -1.596 1.00 0.00 N ATOM 0 H LYS A 26 -2.020 -2.255 0.353 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.025 -1.736 -1.766 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.398 -4.166 -0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.442 -3.691 0.483 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.020 -2.991 -1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.127 -4.318 -2.345 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.680 -4.438 0.273 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.216 -5.096 -1.260 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.794 -5.981 0.352 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.274 -6.885 0.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.715 -7.755 -1.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.734 -6.786 -2.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.195 -6.222 -1.906 1.00 0.00 H new ATOM 436 N ARG A 27 -5.685 -0.631 -0.234 1.00 0.00 N ATOM 437 CA ARG A 27 -6.509 0.242 0.596 1.00 0.00 C ATOM 438 C ARG A 27 -7.751 -0.493 1.091 1.00 0.00 C ATOM 439 O ARG A 27 -7.934 -1.678 0.812 1.00 0.00 O ATOM 440 CB ARG A 27 -6.918 1.493 -0.185 1.00 0.00 C ATOM 441 CG ARG A 27 -7.283 1.219 -1.635 1.00 0.00 C ATOM 442 CD ARG A 27 -8.396 0.190 -1.747 1.00 0.00 C ATOM 443 NE ARG A 27 -9.179 0.360 -2.969 1.00 0.00 N ATOM 444 CZ ARG A 27 -10.107 1.301 -3.129 1.00 0.00 C ATOM 445 NH1 ARG A 27 -10.370 2.157 -2.150 1.00 0.00 N ATOM 446 NH2 ARG A 27 -10.773 1.386 -4.272 1.00 0.00 N ATOM 0 H ARG A 27 -6.051 -0.789 -1.173 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.917 0.543 1.460 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.769 1.958 0.312 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.099 2.212 -0.156 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.595 2.147 -2.114 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.403 0.864 -2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.967 -0.812 -1.728 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.053 0.271 -0.881 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.004 -0.279 -3.744 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.860 2.096 -1.269 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.082 2.876 -2.279 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.574 0.731 -5.028 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.484 2.107 -4.395 1.00 0.00 H new