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= -0.372 X(o=-0.37,f=-0.22) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -137:sc= -0.163 (180deg=-1.78) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.433 (180deg=-1.29!) USER MOD Single : A 26 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.379) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 2 5.698 8.049 1.472 1.00 0.00 N ATOM 25 CA CYS A 2 4.531 7.664 0.685 1.00 0.00 C ATOM 26 C CYS A 2 4.838 7.709 -0.806 1.00 0.00 C ATOM 27 O CYS A 2 5.342 8.706 -1.322 1.00 0.00 O ATOM 28 CB CYS A 2 3.340 8.575 1.004 1.00 0.00 C ATOM 29 SG CYS A 2 1.720 7.893 0.514 1.00 0.00 S ATOM 0 HA CYS A 2 4.272 6.640 0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.328 8.775 2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.485 9.532 0.502 1.00 0.00 H new ATOM 34 N GLN A 3 4.522 6.617 -1.491 1.00 0.00 N ATOM 35 CA GLN A 3 4.751 6.512 -2.926 1.00 0.00 C ATOM 36 C GLN A 3 3.434 6.609 -3.684 1.00 0.00 C ATOM 37 O GLN A 3 3.119 7.642 -4.275 1.00 0.00 O ATOM 38 CB GLN A 3 5.448 5.188 -3.259 1.00 0.00 C ATOM 39 CG GLN A 3 6.955 5.227 -3.063 1.00 0.00 C ATOM 40 CD GLN A 3 7.633 6.242 -3.964 1.00 0.00 C ATOM 41 OE1 GLN A 3 8.418 7.072 -3.502 1.00 0.00 O ATOM 42 NE2 GLN A 3 7.333 6.181 -5.256 1.00 0.00 N ATOM 0 H GLN A 3 4.104 5.786 -1.072 1.00 0.00 H new ATOM 0 HA GLN A 3 5.394 7.337 -3.232 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.029 4.399 -2.634 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.231 4.923 -4.294 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.177 5.465 -2.023 1.00 0.00 H new ATOM 0 HG3 GLN A 3 7.369 4.238 -3.259 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.677 5.477 -5.595 1.00 0.00 H new ATOM 0 HE22 GLN A 3 7.758 6.838 -5.910 1.00 0.00 H new ATOM 51 N LYS A 4 2.666 5.523 -3.658 1.00 0.00 N ATOM 52 CA LYS A 4 1.376 5.475 -4.336 1.00 0.00 C ATOM 53 C LYS A 4 0.793 4.067 -4.275 1.00 0.00 C ATOM 54 O LYS A 4 1.529 3.085 -4.215 1.00 0.00 O ATOM 55 CB LYS A 4 1.512 5.926 -5.794 1.00 0.00 C ATOM 56 CG LYS A 4 0.827 7.251 -6.085 1.00 0.00 C ATOM 57 CD LYS A 4 -0.663 7.187 -5.789 1.00 0.00 C ATOM 58 CE LYS A 4 -0.995 7.815 -4.443 1.00 0.00 C ATOM 59 NZ LYS A 4 -1.708 9.112 -4.595 1.00 0.00 N ATOM 0 H LYS A 4 2.917 4.662 -3.172 1.00 0.00 H new ATOM 0 HA LYS A 4 0.698 6.158 -3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.570 6.011 -6.043 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.092 5.158 -6.444 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.284 8.037 -5.485 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.980 7.518 -7.131 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.213 7.702 -6.577 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.992 6.148 -5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.612 7.128 -3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.076 7.970 -3.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.916 9.506 -3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.109 9.777 -5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.598 8.960 -5.111 1.00 0.00 H new ATOM 73 N TRP A 5 -0.535 3.982 -4.285 1.00 0.00 N ATOM 74 CA TRP A 5 -1.240 2.701 -4.225 1.00 0.00 C ATOM 75 C TRP A 5 -0.537 1.621 -5.051 1.00 0.00 C ATOM 76 O TRP A 5 0.252 1.916 -5.948 1.00 0.00 O ATOM 77 CB TRP A 5 -2.683 2.881 -4.710 1.00 0.00 C ATOM 78 CG TRP A 5 -3.421 1.589 -4.910 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.888 0.751 -3.939 1.00 0.00 C ATOM 80 CD2 TRP A 5 -3.775 0.991 -6.162 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.507 -0.333 -4.511 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.453 -0.208 -5.874 1.00 0.00 C ATOM 83 CE3 TRP A 5 -3.585 1.353 -7.498 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -4.940 -1.047 -6.873 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -4.069 0.519 -8.489 1.00 0.00 C ATOM 86 CH2 TRP A 5 -4.740 -0.668 -8.172 1.00 0.00 C ATOM 0 H TRP A 5 -1.151 4.793 -4.335 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.240 2.369 -3.187 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -3.226 3.491 -3.988 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.674 3.433 -5.650 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.786 0.916 -2.877 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.937 -1.106 -4.003 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.070 2.267 -7.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.457 -1.964 -6.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.927 0.788 -9.525 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.107 -1.297 -8.969 1.00 0.00 H new ATOM 97 N MET A 6 -0.843 0.369 -4.724 1.00 0.00 N ATOM 98 CA MET A 6 -0.273 -0.794 -5.400 1.00 0.00 C ATOM 99 C MET A 6 1.252 -0.728 -5.491 1.00 0.00 C ATOM 100 O MET A 6 1.857 -1.399 -6.325 1.00 0.00 O ATOM 101 CB MET A 6 -0.882 -0.960 -6.796 1.00 0.00 C ATOM 102 CG MET A 6 -0.480 0.127 -7.779 1.00 0.00 C ATOM 103 SD MET A 6 -0.613 -0.405 -9.496 1.00 0.00 S ATOM 104 CE MET A 6 -1.176 1.104 -10.277 1.00 0.00 C ATOM 0 H MET A 6 -1.497 0.130 -3.978 1.00 0.00 H new ATOM 0 HA MET A 6 -0.523 -1.665 -4.794 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.584 -1.928 -7.199 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.968 -0.972 -6.708 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.111 1.003 -7.624 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.546 0.433 -7.576 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.966 0.871 -10.991 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.561 1.785 -9.518 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.344 1.576 -10.799 1.00 0.00 H new ATOM 114 N TRP A 7 1.871 0.057 -4.615 1.00 0.00 N ATOM 115 CA TRP A 7 3.320 0.173 -4.589 1.00 0.00 C ATOM 116 C TRP A 7 3.920 -1.099 -3.971 1.00 0.00 C ATOM 117 O TRP A 7 3.419 -1.598 -2.963 1.00 0.00 O ATOM 118 CB TRP A 7 3.715 1.432 -3.801 1.00 0.00 C ATOM 119 CG TRP A 7 4.861 1.226 -2.871 1.00 0.00 C ATOM 120 CD1 TRP A 7 4.833 1.275 -1.513 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.199 0.920 -3.241 1.00 0.00 C ATOM 122 NE1 TRP A 7 6.087 1.014 -1.010 1.00 0.00 N ATOM 123 CE2 TRP A 7 6.941 0.789 -2.056 1.00 0.00 C ATOM 124 CE3 TRP A 7 6.837 0.741 -4.465 1.00 0.00 C ATOM 125 CZ2 TRP A 7 8.296 0.479 -2.063 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.179 0.433 -4.473 1.00 0.00 C ATOM 127 CH2 TRP A 7 8.894 0.302 -3.280 1.00 0.00 C ATOM 0 H TRP A 7 1.390 0.621 -3.915 1.00 0.00 H new ATOM 0 HA TRP A 7 3.714 0.273 -5.601 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.969 2.225 -4.505 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.853 1.777 -3.230 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.957 1.487 -0.918 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.338 0.992 -0.022 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.290 0.842 -5.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 8.854 0.382 -1.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.686 0.291 -5.416 1.00 0.00 H new ATOM 0 HH2 TRP A 7 9.945 0.055 -3.320 1.00 0.00 H new ATOM 138 N THR A 8 4.971 -1.641 -4.592 1.00 0.00 N ATOM 139 CA THR A 8 5.594 -2.873 -4.099 1.00 0.00 C ATOM 140 C THR A 8 6.094 -2.737 -2.668 1.00 0.00 C ATOM 141 O THR A 8 6.681 -1.728 -2.294 1.00 0.00 O ATOM 142 CB THR A 8 6.730 -3.331 -5.016 1.00 0.00 C ATOM 143 OG1 THR A 8 7.177 -4.624 -4.647 1.00 0.00 O ATOM 144 CG2 THR A 8 7.931 -2.416 -5.007 1.00 0.00 C ATOM 0 H THR A 8 5.405 -1.251 -5.429 1.00 0.00 H new ATOM 0 HA THR A 8 4.814 -3.634 -4.105 1.00 0.00 H new ATOM 0 HB THR A 8 6.303 -3.323 -6.019 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.902 -4.902 -5.244 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.692 -2.808 -5.681 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.633 -1.421 -5.336 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.336 -2.358 -3.997 1.00 0.00 H new ATOM 152 N CYS A 9 5.848 -3.772 -1.872 1.00 0.00 N ATOM 153 CA CYS A 9 6.267 -3.774 -0.472 1.00 0.00 C ATOM 154 C CYS A 9 7.096 -5.011 -0.135 1.00 0.00 C ATOM 155 O CYS A 9 7.054 -6.014 -0.848 1.00 0.00 O ATOM 156 CB CYS A 9 5.042 -3.670 0.450 1.00 0.00 C ATOM 157 SG CYS A 9 4.354 -5.252 1.044 1.00 0.00 S ATOM 0 H CYS A 9 5.362 -4.618 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 9 6.902 -2.903 -0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.314 -3.066 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.257 -3.131 -0.081 1.00 0.00 H new ATOM 162 N ASP A 10 7.844 -4.930 0.961 1.00 0.00 N ATOM 163 CA ASP A 10 8.682 -6.043 1.397 1.00 0.00 C ATOM 164 C ASP A 10 9.302 -5.761 2.767 1.00 0.00 C ATOM 165 O ASP A 10 8.752 -6.154 3.796 1.00 0.00 O ATOM 166 CB ASP A 10 9.778 -6.322 0.364 1.00 0.00 C ATOM 167 CG ASP A 10 9.395 -7.425 -0.602 1.00 0.00 C ATOM 168 OD1 ASP A 10 9.047 -8.530 -0.134 1.00 0.00 O ATOM 169 OD2 ASP A 10 9.443 -7.186 -1.826 1.00 0.00 O ATOM 0 H ASP A 10 7.887 -4.107 1.563 1.00 0.00 H new ATOM 0 HA ASP A 10 8.050 -6.927 1.487 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.987 -5.410 -0.195 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.698 -6.598 0.880 1.00 0.00 H new ATOM 174 N GLU A 11 10.444 -5.078 2.776 1.00 0.00 N ATOM 175 CA GLU A 11 11.125 -4.747 4.023 1.00 0.00 C ATOM 176 C GLU A 11 10.715 -3.361 4.506 1.00 0.00 C ATOM 177 O GLU A 11 10.371 -3.174 5.673 1.00 0.00 O ATOM 178 CB GLU A 11 12.643 -4.812 3.837 1.00 0.00 C ATOM 179 CG GLU A 11 13.176 -3.823 2.814 1.00 0.00 C ATOM 180 CD GLU A 11 14.658 -4.003 2.547 1.00 0.00 C ATOM 181 OE1 GLU A 11 15.057 -5.114 2.139 1.00 0.00 O ATOM 182 OE2 GLU A 11 15.419 -3.033 2.745 1.00 0.00 O ATOM 0 H GLU A 11 10.916 -4.744 1.936 1.00 0.00 H new ATOM 0 HA GLU A 11 10.833 -5.478 4.776 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.126 -4.625 4.796 1.00 0.00 H new ATOM 0 HB3 GLU A 11 12.920 -5.821 3.532 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.626 -3.939 1.880 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.995 -2.808 3.167 1.00 0.00 H new ATOM 189 N GLU A 12 10.742 -2.395 3.595 1.00 0.00 N ATOM 190 CA GLU A 12 10.363 -1.027 3.916 1.00 0.00 C ATOM 191 C GLU A 12 9.512 -0.438 2.798 1.00 0.00 C ATOM 192 O GLU A 12 10.032 -0.006 1.770 1.00 0.00 O ATOM 193 CB GLU A 12 11.608 -0.165 4.138 1.00 0.00 C ATOM 194 CG GLU A 12 12.617 -0.252 3.003 1.00 0.00 C ATOM 195 CD GLU A 12 13.162 1.105 2.603 1.00 0.00 C ATOM 196 OE1 GLU A 12 12.410 1.891 1.989 1.00 0.00 O ATOM 197 OE2 GLU A 12 14.343 1.382 2.903 1.00 0.00 O ATOM 0 H GLU A 12 11.024 -2.536 2.625 1.00 0.00 H new ATOM 0 HA GLU A 12 9.778 -1.038 4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.303 0.874 4.264 1.00 0.00 H new ATOM 0 HB3 GLU A 12 12.090 -0.470 5.067 1.00 0.00 H new ATOM 0 HG2 GLU A 12 13.443 -0.897 3.304 1.00 0.00 H new ATOM 0 HG3 GLU A 12 12.146 -0.720 2.138 1.00 0.00 H new ATOM 204 N ARG A 13 8.200 -0.437 3.000 1.00 0.00 N ATOM 205 CA ARG A 13 7.275 0.084 2.004 1.00 0.00 C ATOM 206 C ARG A 13 6.781 1.478 2.379 1.00 0.00 C ATOM 207 O ARG A 13 6.085 1.655 3.379 1.00 0.00 O ATOM 208 CB ARG A 13 6.097 -0.885 1.836 1.00 0.00 C ATOM 209 CG ARG A 13 4.735 -0.218 1.677 1.00 0.00 C ATOM 210 CD ARG A 13 3.654 -1.242 1.369 1.00 0.00 C ATOM 211 NE ARG A 13 2.311 -0.747 1.646 1.00 0.00 N ATOM 212 CZ ARG A 13 1.890 -0.373 2.853 1.00 0.00 C ATOM 213 NH1 ARG A 13 2.687 -0.484 3.909 1.00 0.00 N ATOM 214 NH2 ARG A 13 0.658 0.093 3.008 1.00 0.00 N ATOM 0 H ARG A 13 7.753 -0.792 3.846 1.00 0.00 H new ATOM 0 HA ARG A 13 7.803 0.172 1.054 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.282 -1.512 0.964 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.063 -1.546 2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.481 0.319 2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.780 0.520 0.876 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.721 -1.530 0.320 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.833 -2.141 1.958 1.00 0.00 H new ATOM 0 HE ARG A 13 1.654 -0.683 0.868 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.630 -0.858 3.799 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.357 -0.195 4.830 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.035 0.164 2.204 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.334 0.380 3.932 1.00 0.00 H new ATOM 228 N LYS A 14 7.134 2.461 1.558 1.00 0.00 N ATOM 229 CA LYS A 14 6.717 3.837 1.784 1.00 0.00 C ATOM 230 C LYS A 14 5.197 3.923 1.900 1.00 0.00 C ATOM 231 O LYS A 14 4.630 3.644 2.956 1.00 0.00 O ATOM 232 CB LYS A 14 7.226 4.731 0.647 1.00 0.00 C ATOM 233 CG LYS A 14 8.661 5.191 0.828 1.00 0.00 C ATOM 234 CD LYS A 14 8.856 5.831 2.187 1.00 0.00 C ATOM 235 CE LYS A 14 10.126 6.664 2.238 1.00 0.00 C ATOM 236 NZ LYS A 14 10.255 7.556 1.053 1.00 0.00 N ATOM 0 H LYS A 14 7.710 2.328 0.727 1.00 0.00 H new ATOM 0 HA LYS A 14 7.148 4.187 2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.144 4.188 -0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.581 5.606 0.568 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.336 4.342 0.721 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.920 5.904 0.045 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.998 6.461 2.419 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.898 5.056 2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.129 7.266 3.147 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.991 6.003 2.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.892 8.346 1.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.645 7.017 0.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.319 7.929 0.796 1.00 0.00 H new ATOM 250 N CYS A 15 4.542 4.307 0.809 1.00 0.00 N ATOM 251 CA CYS A 15 3.088 4.430 0.784 1.00 0.00 C ATOM 252 C CYS A 15 2.587 5.244 1.974 1.00 0.00 C ATOM 253 O CYS A 15 3.379 5.750 2.769 1.00 0.00 O ATOM 254 CB CYS A 15 2.433 3.047 0.779 1.00 0.00 C ATOM 255 SG CYS A 15 1.559 2.651 -0.769 1.00 0.00 S ATOM 0 H CYS A 15 4.997 4.539 -0.074 1.00 0.00 H new ATOM 0 HA CYS A 15 2.811 4.954 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.199 2.292 0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.728 2.986 1.608 1.00 0.00 H new ATOM 260 N CYS A 16 1.272 5.372 2.090 1.00 0.00 N ATOM 261 CA CYS A 16 0.681 6.131 3.182 1.00 0.00 C ATOM 262 C CYS A 16 0.022 5.204 4.202 1.00 0.00 C ATOM 263 O CYS A 16 -0.053 3.992 3.997 1.00 0.00 O ATOM 264 CB CYS A 16 -0.332 7.138 2.635 1.00 0.00 C ATOM 265 SG CYS A 16 0.431 8.626 1.904 1.00 0.00 S ATOM 0 H CYS A 16 0.597 4.962 1.444 1.00 0.00 H new ATOM 0 HA CYS A 16 1.477 6.675 3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.946 6.648 1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.000 7.442 3.441 1.00 0.00 H new ATOM 270 N GLU A 17 -0.437 5.781 5.309 1.00 0.00 N ATOM 271 CA GLU A 17 -1.073 5.008 6.374 1.00 0.00 C ATOM 272 C GLU A 17 -2.440 4.467 5.956 1.00 0.00 C ATOM 273 O GLU A 17 -3.044 3.674 6.679 1.00 0.00 O ATOM 274 CB GLU A 17 -1.221 5.869 7.630 1.00 0.00 C ATOM 275 CG GLU A 17 -1.793 5.115 8.820 1.00 0.00 C ATOM 276 CD GLU A 17 -1.108 5.479 10.123 1.00 0.00 C ATOM 277 OE1 GLU A 17 -0.539 6.587 10.206 1.00 0.00 O ATOM 278 OE2 GLU A 17 -1.141 4.654 11.061 1.00 0.00 O ATOM 0 H GLU A 17 -0.381 6.783 5.493 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.429 4.154 6.584 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.245 6.273 7.901 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.866 6.718 7.404 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.859 5.327 8.902 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.694 4.043 8.648 1.00 0.00 H new ATOM 285 N GLY A 18 -2.931 4.895 4.797 1.00 0.00 N ATOM 286 CA GLY A 18 -4.226 4.432 4.330 1.00 0.00 C ATOM 287 C GLY A 18 -4.130 3.210 3.435 1.00 0.00 C ATOM 288 O GLY A 18 -5.009 2.971 2.607 1.00 0.00 O ATOM 0 H GLY A 18 -2.458 5.551 4.175 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.854 4.198 5.190 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.719 5.237 3.785 1.00 0.00 H new ATOM 292 N LEU A 19 -3.060 2.436 3.595 1.00 0.00 N ATOM 293 CA LEU A 19 -2.857 1.237 2.788 1.00 0.00 C ATOM 294 C LEU A 19 -2.121 0.159 3.588 1.00 0.00 C ATOM 295 O LEU A 19 -1.745 0.380 4.739 1.00 0.00 O ATOM 296 CB LEU A 19 -2.083 1.588 1.515 1.00 0.00 C ATOM 297 CG LEU A 19 -2.756 2.635 0.618 1.00 0.00 C ATOM 298 CD1 LEU A 19 -1.748 3.265 -0.332 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.903 2.009 -0.158 1.00 0.00 C ATOM 0 H LEU A 19 -2.322 2.617 4.275 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.832 0.838 2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.095 1.953 1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.933 0.677 0.936 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.157 3.423 1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.250 4.004 -0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.960 3.751 0.243 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.311 2.492 -0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.370 2.765 -0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.522 1.200 -0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.641 1.613 0.540 1.00 0.00 H new ATOM 311 N VAL A 20 -1.929 -1.013 2.979 1.00 0.00 N ATOM 312 CA VAL A 20 -1.249 -2.124 3.653 1.00 0.00 C ATOM 313 C VAL A 20 -0.073 -2.650 2.827 1.00 0.00 C ATOM 314 O VAL A 20 0.167 -2.192 1.710 1.00 0.00 O ATOM 315 CB VAL A 20 -2.218 -3.291 3.944 1.00 0.00 C ATOM 316 CG1 VAL A 20 -1.832 -3.999 5.233 1.00 0.00 C ATOM 317 CG2 VAL A 20 -3.658 -2.803 4.014 1.00 0.00 C ATOM 0 H VAL A 20 -2.232 -1.218 2.027 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.874 -1.727 4.596 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.142 -4.003 3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.527 -4.818 5.420 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.821 -4.395 5.142 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.872 -3.293 6.062 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.318 -3.646 4.220 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.754 -2.064 4.810 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.935 -2.349 3.062 1.00 0.00 H new ATOM 327 N CYS A 21 0.659 -3.615 3.390 1.00 0.00 N ATOM 328 CA CYS A 21 1.813 -4.203 2.710 1.00 0.00 C ATOM 329 C CYS A 21 1.571 -5.670 2.365 1.00 0.00 C ATOM 330 O CYS A 21 1.558 -6.535 3.241 1.00 0.00 O ATOM 331 CB CYS A 21 3.070 -4.070 3.581 1.00 0.00 C ATOM 332 SG CYS A 21 4.490 -5.110 3.069 1.00 0.00 S ATOM 0 H CYS A 21 0.472 -4.004 4.314 1.00 0.00 H new ATOM 0 HA CYS A 21 1.962 -3.657 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.385 -3.027 3.578 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.808 -4.321 4.609 1.00 0.00 H new ATOM 337 N ARG A 22 1.407 -5.935 1.078 1.00 0.00 N ATOM 338 CA ARG A 22 1.197 -7.288 0.581 1.00 0.00 C ATOM 339 C ARG A 22 1.287 -7.282 -0.937 1.00 0.00 C ATOM 340 O ARG A 22 0.327 -6.924 -1.617 1.00 0.00 O ATOM 341 CB ARG A 22 -0.165 -7.822 1.029 1.00 0.00 C ATOM 342 CG ARG A 22 -0.122 -8.563 2.356 1.00 0.00 C ATOM 343 CD ARG A 22 -1.144 -9.688 2.398 1.00 0.00 C ATOM 344 NE ARG A 22 -2.365 -9.291 3.097 1.00 0.00 N ATOM 345 CZ ARG A 22 -2.414 -9.001 4.395 1.00 0.00 C ATOM 346 NH1 ARG A 22 -1.315 -9.059 5.139 1.00 0.00 N ATOM 347 NH2 ARG A 22 -3.565 -8.648 4.953 1.00 0.00 N ATOM 0 H ARG A 22 1.415 -5.221 0.350 1.00 0.00 H new ATOM 0 HA ARG A 22 1.967 -7.943 0.989 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.864 -6.989 1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.554 -8.491 0.261 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.876 -8.971 2.514 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.314 -7.865 3.171 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.391 -9.992 1.381 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.708 -10.556 2.893 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.229 -9.233 2.559 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.426 -9.327 4.716 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.360 -8.835 6.133 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.412 -8.599 4.387 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.603 -8.426 5.948 1.00 0.00 H new ATOM 361 N LEU A 23 2.450 -7.660 -1.462 1.00 0.00 N ATOM 362 CA LEU A 23 2.673 -7.670 -2.905 1.00 0.00 C ATOM 363 C LEU A 23 2.674 -6.241 -3.444 1.00 0.00 C ATOM 364 O LEU A 23 3.675 -5.769 -3.985 1.00 0.00 O ATOM 365 CB LEU A 23 1.601 -8.505 -3.613 1.00 0.00 C ATOM 366 CG LEU A 23 2.133 -9.503 -4.643 1.00 0.00 C ATOM 367 CD1 LEU A 23 2.948 -8.786 -5.708 1.00 0.00 C ATOM 368 CD2 LEU A 23 2.968 -10.576 -3.961 1.00 0.00 C ATOM 0 H LEU A 23 3.252 -7.963 -0.910 1.00 0.00 H new ATOM 0 HA LEU A 23 3.644 -8.123 -3.103 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.032 -9.051 -2.861 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.905 -7.829 -4.110 1.00 0.00 H new ATOM 0 HG LEU A 23 1.284 -9.985 -5.128 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.319 -9.511 -6.432 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.320 -8.055 -6.216 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.791 -8.277 -5.240 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.339 -11.278 -4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.811 -10.111 -3.450 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.353 -11.109 -3.236 1.00 0.00 H new ATOM 380 N TRP A 24 1.548 -5.555 -3.278 1.00 0.00 N ATOM 381 CA TRP A 24 1.404 -4.178 -3.724 1.00 0.00 C ATOM 382 C TRP A 24 0.442 -3.431 -2.804 1.00 0.00 C ATOM 383 O TRP A 24 -0.534 -4.005 -2.321 1.00 0.00 O ATOM 384 CB TRP A 24 0.895 -4.137 -5.167 1.00 0.00 C ATOM 385 CG TRP A 24 -0.330 -4.970 -5.387 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.580 -4.740 -4.886 1.00 0.00 C ATOM 387 CD2 TRP A 24 -0.425 -6.168 -6.166 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.445 -5.721 -5.306 1.00 0.00 N ATOM 389 CE2 TRP A 24 -1.760 -6.609 -6.093 1.00 0.00 C ATOM 390 CE3 TRP A 24 0.490 -6.910 -6.919 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -2.200 -7.759 -6.744 1.00 0.00 C ATOM 392 CZ3 TRP A 24 0.051 -8.051 -7.565 1.00 0.00 C ATOM 393 CH2 TRP A 24 -1.284 -8.465 -7.474 1.00 0.00 C ATOM 0 H TRP A 24 0.714 -5.938 -2.832 1.00 0.00 H new ATOM 0 HA TRP A 24 2.379 -3.692 -3.686 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.677 -3.104 -5.439 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.685 -4.482 -5.834 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -1.849 -3.908 -4.252 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.436 -5.779 -5.070 1.00 0.00 H new ATOM 0 HE3 TRP A 24 1.521 -6.598 -6.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -3.228 -8.082 -6.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 0.749 -8.632 -8.149 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -1.596 -9.360 -7.991 1.00 0.00 H new ATOM 404 N CYS A 25 0.724 -2.153 -2.555 1.00 0.00 N ATOM 405 CA CYS A 25 -0.118 -1.334 -1.681 1.00 0.00 C ATOM 406 C CYS A 25 -1.601 -1.549 -1.977 1.00 0.00 C ATOM 407 O CYS A 25 -2.108 -1.120 -3.013 1.00 0.00 O ATOM 408 CB CYS A 25 0.240 0.146 -1.842 1.00 0.00 C ATOM 409 SG CYS A 25 0.408 1.054 -0.277 1.00 0.00 S ATOM 0 H CYS A 25 1.528 -1.662 -2.945 1.00 0.00 H new ATOM 0 HA CYS A 25 0.068 -1.640 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.177 0.222 -2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.527 0.629 -2.447 1.00 0.00 H new ATOM 414 N LYS A 26 -2.290 -2.220 -1.060 1.00 0.00 N ATOM 415 CA LYS A 26 -3.712 -2.497 -1.222 1.00 0.00 C ATOM 416 C LYS A 26 -4.559 -1.355 -0.669 1.00 0.00 C ATOM 417 O LYS A 26 -4.165 -0.683 0.285 1.00 0.00 O ATOM 418 CB LYS A 26 -4.082 -3.807 -0.522 1.00 0.00 C ATOM 419 CG LYS A 26 -3.474 -5.037 -1.174 1.00 0.00 C ATOM 420 CD LYS A 26 -3.375 -6.195 -0.194 1.00 0.00 C ATOM 421 CE LYS A 26 -4.747 -6.618 0.307 1.00 0.00 C ATOM 422 NZ LYS A 26 -4.710 -7.046 1.733 1.00 0.00 N ATOM 0 H LYS A 26 -1.886 -2.582 -0.196 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.917 -2.592 -2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.757 -3.759 0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.167 -3.910 -0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.080 -5.334 -2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.482 -4.795 -1.555 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.886 -7.041 -0.677 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.751 -5.906 0.651 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.446 -5.789 0.195 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.122 -7.436 -0.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.410 -7.799 1.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.761 -7.403 1.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.933 -6.235 2.345 1.00 0.00 H new ATOM 436 N ARG A 27 -5.723 -1.143 -1.273 1.00 0.00 N ATOM 437 CA ARG A 27 -6.627 -0.084 -0.842 1.00 0.00 C ATOM 438 C ARG A 27 -7.391 -0.499 0.413 1.00 0.00 C ATOM 439 O ARG A 27 -7.119 -1.545 0.999 1.00 0.00 O ATOM 440 CB ARG A 27 -7.610 0.261 -1.962 1.00 0.00 C ATOM 441 CG ARG A 27 -8.536 -0.885 -2.334 1.00 0.00 C ATOM 442 CD ARG A 27 -7.968 -1.715 -3.475 1.00 0.00 C ATOM 443 NE ARG A 27 -8.030 -3.147 -3.194 1.00 0.00 N ATOM 444 CZ ARG A 27 -7.310 -4.061 -3.839 1.00 0.00 C ATOM 445 NH1 ARG A 27 -6.472 -3.697 -4.802 1.00 0.00 N ATOM 446 NH2 ARG A 27 -7.427 -5.343 -3.521 1.00 0.00 N ATOM 0 H ARG A 27 -6.063 -1.691 -2.063 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.031 0.798 -0.607 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.211 1.117 -1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.049 0.565 -2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.695 -1.522 -1.464 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.510 -0.488 -2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.521 -1.501 -4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.933 -1.425 -3.654 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.663 -3.465 -2.460 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.378 -2.712 -5.051 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.922 -4.402 -5.293 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.069 -5.629 -2.782 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.875 -6.044 -4.016 1.00 0.00 H new