USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 261 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 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.869! C(o=-0.87!,f=-2.2!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= -0.0323 (180deg=-0.221) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0729) USER MOD Single : A 19 MET CE :methyl 179:sc= -0.566 (180deg=-0.57) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= -0.0011 (180deg=-0.0359) USER MOD Single : A 28 LYS NZ :NH3+ -123:sc= 1.05 (180deg=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.713 0.299 4.828 1.00 0.00 N ATOM 2 CA TYR A 1 -10.946 -0.665 3.750 1.00 0.00 C ATOM 3 C TYR A 1 -9.728 -0.707 2.839 1.00 0.00 C ATOM 4 O TYR A 1 -9.081 -1.746 2.697 1.00 0.00 O ATOM 5 CB TYR A 1 -12.211 -0.281 2.955 1.00 0.00 C ATOM 6 CG TYR A 1 -12.672 -1.335 1.972 1.00 0.00 C ATOM 7 CD1 TYR A 1 -13.503 -2.360 2.385 1.00 0.00 C ATOM 8 CD2 TYR A 1 -12.278 -1.308 0.642 1.00 0.00 C ATOM 9 CE1 TYR A 1 -13.926 -3.328 1.511 1.00 0.00 C ATOM 10 CE2 TYR A 1 -12.701 -2.274 -0.242 1.00 0.00 C ATOM 11 CZ TYR A 1 -13.523 -3.283 0.199 1.00 0.00 C ATOM 12 OH TYR A 1 -13.939 -4.254 -0.675 1.00 0.00 O ATOM 0 H1 TYR A 1 -11.544 0.329 5.452 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.878 0.011 5.377 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.551 1.242 4.421 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.103 -1.656 4.176 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -13.019 -0.077 3.657 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -12.018 0.645 2.413 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -13.825 -2.399 3.415 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -11.630 -0.517 0.295 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -14.573 -4.122 1.853 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -12.389 -2.239 -1.275 1.00 0.00 H new ATOM 0 HH TYR A 1 -13.566 -4.076 -1.564 1.00 0.00 H new ATOM 24 N CYS A 2 -9.421 0.414 2.224 1.00 0.00 N ATOM 25 CA CYS A 2 -8.248 0.523 1.399 1.00 0.00 C ATOM 26 C CYS A 2 -7.124 0.933 2.312 1.00 0.00 C ATOM 27 O CYS A 2 -7.365 1.617 3.319 1.00 0.00 O ATOM 28 CB CYS A 2 -8.455 1.576 0.313 1.00 0.00 C ATOM 29 SG CYS A 2 -7.195 1.576 -1.016 1.00 0.00 S ATOM 0 H CYS A 2 -9.976 1.268 2.284 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.030 -0.421 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.436 1.424 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.468 2.561 0.781 1.00 0.00 H new ATOM 34 N GLN A 3 -5.936 0.547 1.997 1.00 0.00 N ATOM 35 CA GLN A 3 -4.834 0.806 2.891 1.00 0.00 C ATOM 36 C GLN A 3 -4.124 2.095 2.553 1.00 0.00 C ATOM 37 O GLN A 3 -3.946 2.438 1.375 1.00 0.00 O ATOM 38 CB GLN A 3 -3.850 -0.362 2.947 1.00 0.00 C ATOM 39 CG GLN A 3 -4.482 -1.700 3.287 1.00 0.00 C ATOM 40 CD GLN A 3 -5.244 -1.676 4.591 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.433 -1.404 4.618 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.576 -1.964 5.666 1.00 0.00 N ATOM 0 H GLN A 3 -5.692 0.054 1.138 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.266 0.917 3.886 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.349 -0.445 1.983 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.082 -0.139 3.687 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.157 -1.992 2.483 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.703 -2.461 3.341 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.582 -2.187 5.605 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.045 -1.968 6.572 1.00 0.00 H new ATOM 51 N LYS A 4 -3.753 2.816 3.587 1.00 0.00 N ATOM 52 CA LYS A 4 -3.044 4.063 3.455 1.00 0.00 C ATOM 53 C LYS A 4 -1.554 3.801 3.558 1.00 0.00 C ATOM 54 O LYS A 4 -1.147 2.732 3.982 1.00 0.00 O ATOM 55 CB LYS A 4 -3.463 5.040 4.554 1.00 0.00 C ATOM 56 CG LYS A 4 -4.950 5.332 4.600 1.00 0.00 C ATOM 57 CD LYS A 4 -5.266 6.354 5.670 1.00 0.00 C ATOM 58 CE LYS A 4 -6.754 6.617 5.779 1.00 0.00 C ATOM 59 NZ LYS A 4 -7.047 7.699 6.743 1.00 0.00 N ATOM 0 H LYS A 4 -3.939 2.547 4.553 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.283 4.503 2.487 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.154 4.637 5.519 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.925 5.978 4.414 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.283 5.701 3.630 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.500 4.412 4.797 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.888 6.003 6.630 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.748 7.286 5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.149 6.885 4.799 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.263 5.705 6.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.075 7.852 6.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.692 7.432 7.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.581 8.576 6.433 1.00 0.00 H new ATOM 73 N TRP A 5 -0.762 4.805 3.242 1.00 0.00 N ATOM 74 CA TRP A 5 0.711 4.712 3.200 1.00 0.00 C ATOM 75 C TRP A 5 1.321 4.359 4.568 1.00 0.00 C ATOM 76 O TRP A 5 2.398 3.787 4.654 1.00 0.00 O ATOM 77 CB TRP A 5 1.305 6.041 2.687 1.00 0.00 C ATOM 78 CG TRP A 5 1.027 7.230 3.580 1.00 0.00 C ATOM 79 CD1 TRP A 5 1.826 7.703 4.575 1.00 0.00 C ATOM 80 CD2 TRP A 5 -0.133 8.084 3.569 1.00 0.00 C ATOM 81 NE1 TRP A 5 1.247 8.789 5.177 1.00 0.00 N ATOM 82 CE2 TRP A 5 0.047 9.043 4.581 1.00 0.00 C ATOM 83 CE3 TRP A 5 -1.302 8.131 2.806 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -0.893 10.029 4.846 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -2.232 9.111 3.072 1.00 0.00 C ATOM 86 CH2 TRP A 5 -2.023 10.046 4.084 1.00 0.00 C ATOM 0 H TRP A 5 -1.115 5.731 3.000 1.00 0.00 H new ATOM 0 HA TRP A 5 0.964 3.901 2.517 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.384 5.926 2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.905 6.245 1.694 1.00 0.00 H new ATOM 0 HD1 TRP A 5 2.781 7.282 4.851 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.649 9.322 5.948 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.474 7.410 2.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.735 10.757 5.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.138 9.156 2.487 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.773 10.801 4.269 1.00 0.00 H new ATOM 97 N MET A 6 0.626 4.710 5.621 1.00 0.00 N ATOM 98 CA MET A 6 1.098 4.459 6.969 1.00 0.00 C ATOM 99 C MET A 6 0.707 3.047 7.413 1.00 0.00 C ATOM 100 O MET A 6 1.198 2.518 8.410 1.00 0.00 O ATOM 101 CB MET A 6 0.508 5.514 7.901 1.00 0.00 C ATOM 102 CG MET A 6 0.996 5.434 9.322 1.00 0.00 C ATOM 103 SD MET A 6 0.429 6.817 10.328 1.00 0.00 S ATOM 104 CE MET A 6 1.233 6.448 11.882 1.00 0.00 C ATOM 0 H MET A 6 -0.280 5.176 5.574 1.00 0.00 H new ATOM 0 HA MET A 6 2.186 4.524 7.002 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.742 6.502 7.505 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.578 5.418 7.897 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.653 4.500 9.768 1.00 0.00 H new ATOM 0 HG3 MET A 6 2.086 5.408 9.327 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.980 7.216 12.614 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.896 5.477 12.244 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.313 6.427 11.737 1.00 0.00 H new ATOM 114 N TRP A 7 -0.142 2.448 6.644 1.00 0.00 N ATOM 115 CA TRP A 7 -0.671 1.125 6.920 1.00 0.00 C ATOM 116 C TRP A 7 0.096 0.089 6.104 1.00 0.00 C ATOM 117 O TRP A 7 1.063 0.423 5.402 1.00 0.00 O ATOM 118 CB TRP A 7 -2.169 1.059 6.560 1.00 0.00 C ATOM 119 CG TRP A 7 -3.068 1.999 7.332 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.708 2.943 8.255 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.490 2.077 7.227 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.819 3.594 8.721 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.923 3.083 8.106 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.435 1.395 6.472 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -6.261 3.418 8.246 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.763 1.727 6.612 1.00 0.00 C ATOM 127 CH2 TRP A 7 -7.165 2.730 7.490 1.00 0.00 C ATOM 0 H TRP A 7 -0.504 2.862 5.785 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.555 0.915 7.983 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.279 1.272 5.497 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.518 0.039 6.719 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.695 3.145 8.570 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.820 4.341 9.416 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.133 0.617 5.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.576 4.194 8.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.506 1.201 6.031 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.215 2.969 7.575 1.00 0.00 H new ATOM 138 N THR A 8 -0.304 -1.149 6.192 1.00 0.00 N ATOM 139 CA THR A 8 0.343 -2.207 5.449 1.00 0.00 C ATOM 140 C THR A 8 -0.723 -2.949 4.644 1.00 0.00 C ATOM 141 O THR A 8 -1.920 -2.772 4.922 1.00 0.00 O ATOM 142 CB THR A 8 1.057 -3.188 6.417 1.00 0.00 C ATOM 143 OG1 THR A 8 0.096 -3.782 7.304 1.00 0.00 O ATOM 144 CG2 THR A 8 2.117 -2.466 7.255 1.00 0.00 C ATOM 0 H THR A 8 -1.082 -1.457 6.775 1.00 0.00 H new ATOM 0 HA THR A 8 1.093 -1.785 4.780 1.00 0.00 H new ATOM 0 HB THR A 8 1.543 -3.956 5.815 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.551 -4.402 7.912 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.600 -3.179 7.923 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.864 -2.024 6.595 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.643 -1.681 7.844 1.00 0.00 H new ATOM 152 N CYS A 9 -0.351 -3.757 3.651 1.00 0.00 N ATOM 153 CA CYS A 9 -1.384 -4.487 2.955 1.00 0.00 C ATOM 154 C CYS A 9 -0.969 -5.916 2.717 1.00 0.00 C ATOM 155 O CYS A 9 0.215 -6.246 2.814 1.00 0.00 O ATOM 156 CB CYS A 9 -1.784 -3.798 1.655 1.00 0.00 C ATOM 157 SG CYS A 9 -0.471 -3.677 0.419 1.00 0.00 S ATOM 0 H CYS A 9 0.605 -3.912 3.331 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.266 -4.498 3.595 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.624 -4.338 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.137 -2.793 1.888 1.00 0.00 H new ATOM 162 N ASP A 10 -1.943 -6.760 2.433 1.00 0.00 N ATOM 163 CA ASP A 10 -1.745 -8.181 2.183 1.00 0.00 C ATOM 164 C ASP A 10 -2.833 -8.638 1.222 1.00 0.00 C ATOM 165 O ASP A 10 -3.230 -7.872 0.352 1.00 0.00 O ATOM 166 CB ASP A 10 -1.771 -9.019 3.493 1.00 0.00 C ATOM 167 CG ASP A 10 -0.588 -8.767 4.412 1.00 0.00 C ATOM 168 OD1 ASP A 10 0.544 -9.241 4.103 1.00 0.00 O ATOM 169 OD2 ASP A 10 -0.762 -8.115 5.478 1.00 0.00 O ATOM 0 H ASP A 10 -2.919 -6.472 2.367 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.758 -8.336 1.748 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.691 -8.800 4.034 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.798 -10.078 3.234 1.00 0.00 H new ATOM 174 N SER A 11 -3.331 -9.847 1.376 1.00 0.00 N ATOM 175 CA SER A 11 -4.307 -10.386 0.449 1.00 0.00 C ATOM 176 C SER A 11 -5.707 -9.761 0.664 1.00 0.00 C ATOM 177 O SER A 11 -6.363 -9.343 -0.299 1.00 0.00 O ATOM 178 CB SER A 11 -4.354 -11.919 0.599 1.00 0.00 C ATOM 179 OG SER A 11 -5.124 -12.553 -0.427 1.00 0.00 O ATOM 0 H SER A 11 -3.076 -10.477 2.136 1.00 0.00 H new ATOM 0 HA SER A 11 -4.003 -10.132 -0.567 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.338 -12.313 0.580 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.776 -12.172 1.572 1.00 0.00 H new ATOM 0 HG SER A 11 -5.120 -13.523 -0.287 1.00 0.00 H new ATOM 185 N GLU A 12 -6.133 -9.661 1.912 1.00 0.00 N ATOM 186 CA GLU A 12 -7.470 -9.159 2.236 1.00 0.00 C ATOM 187 C GLU A 12 -7.511 -7.635 2.242 1.00 0.00 C ATOM 188 O GLU A 12 -8.467 -7.015 1.765 1.00 0.00 O ATOM 189 CB GLU A 12 -7.921 -9.706 3.585 1.00 0.00 C ATOM 190 CG GLU A 12 -8.047 -11.218 3.630 1.00 0.00 C ATOM 191 CD GLU A 12 -9.127 -11.728 2.721 1.00 0.00 C ATOM 192 OE1 GLU A 12 -8.818 -12.180 1.600 1.00 0.00 O ATOM 193 OE2 GLU A 12 -10.322 -11.679 3.107 1.00 0.00 O ATOM 0 H GLU A 12 -5.574 -9.920 2.725 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.155 -9.505 1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.212 -9.388 4.349 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.884 -9.264 3.841 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.095 -11.668 3.348 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.257 -11.532 4.652 1.00 0.00 H new ATOM 200 N ARG A 13 -6.507 -7.035 2.802 1.00 0.00 N ATOM 201 CA ARG A 13 -6.399 -5.605 2.801 1.00 0.00 C ATOM 202 C ARG A 13 -5.569 -5.194 1.636 1.00 0.00 C ATOM 203 O ARG A 13 -4.377 -5.478 1.586 1.00 0.00 O ATOM 204 CB ARG A 13 -5.773 -5.105 4.087 1.00 0.00 C ATOM 205 CG ARG A 13 -6.579 -5.384 5.346 1.00 0.00 C ATOM 206 CD ARG A 13 -7.875 -4.574 5.433 1.00 0.00 C ATOM 207 NE ARG A 13 -8.932 -5.020 4.497 1.00 0.00 N ATOM 208 CZ ARG A 13 -10.218 -4.629 4.558 1.00 0.00 C ATOM 209 NH1 ARG A 13 -10.625 -3.793 5.519 1.00 0.00 N ATOM 210 NH2 ARG A 13 -11.096 -5.080 3.670 1.00 0.00 N ATOM 0 H ARG A 13 -5.741 -7.518 3.271 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.396 -5.170 2.727 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.789 -5.561 4.195 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.618 -4.029 4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.820 -6.446 5.385 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.963 -5.164 6.218 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.259 -4.632 6.452 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.649 -3.526 5.236 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.667 -5.668 3.755 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.959 -3.448 6.211 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.601 -3.500 5.560 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.796 -5.725 2.939 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.070 -4.782 3.719 1.00 0.00 H new ATOM 224 N LYS A 14 -6.187 -4.558 0.705 1.00 0.00 N ATOM 225 CA LYS A 14 -5.505 -4.129 -0.488 1.00 0.00 C ATOM 226 C LYS A 14 -5.190 -2.661 -0.373 1.00 0.00 C ATOM 227 O LYS A 14 -6.013 -1.873 0.134 1.00 0.00 O ATOM 228 CB LYS A 14 -6.340 -4.395 -1.741 1.00 0.00 C ATOM 229 CG LYS A 14 -6.798 -5.840 -1.900 1.00 0.00 C ATOM 230 CD LYS A 14 -7.573 -6.054 -3.198 1.00 0.00 C ATOM 231 CE LYS A 14 -6.702 -5.846 -4.436 1.00 0.00 C ATOM 232 NZ LYS A 14 -5.567 -6.797 -4.483 1.00 0.00 N ATOM 0 H LYS A 14 -7.177 -4.315 0.738 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.582 -4.701 -0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.218 -3.749 -1.721 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.757 -4.113 -2.618 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.930 -6.499 -1.883 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.426 -6.117 -1.053 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.983 -7.064 -3.211 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.418 -5.366 -3.231 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.311 -5.964 -5.332 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.320 -4.825 -4.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.134 -6.775 -5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.858 -6.527 -3.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.911 -7.758 -4.282 1.00 0.00 H new ATOM 246 N CYS A 15 -4.033 -2.292 -0.825 1.00 0.00 N ATOM 247 CA CYS A 15 -3.578 -0.936 -0.722 1.00 0.00 C ATOM 248 C CYS A 15 -4.116 -0.127 -1.885 1.00 0.00 C ATOM 249 O CYS A 15 -4.564 -0.692 -2.895 1.00 0.00 O ATOM 250 CB CYS A 15 -2.057 -0.905 -0.689 1.00 0.00 C ATOM 251 SG CYS A 15 -1.343 0.633 -0.073 1.00 0.00 S ATOM 0 H CYS A 15 -3.372 -2.923 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.948 -0.493 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.705 -1.727 -0.066 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.682 -1.085 -1.697 1.00 0.00 H new ATOM 256 N CYS A 16 -4.093 1.163 -1.752 1.00 0.00 N ATOM 257 CA CYS A 16 -4.636 2.029 -2.760 1.00 0.00 C ATOM 258 C CYS A 16 -3.682 2.175 -3.950 1.00 0.00 C ATOM 259 O CYS A 16 -2.442 2.128 -3.797 1.00 0.00 O ATOM 260 CB CYS A 16 -4.979 3.390 -2.160 1.00 0.00 C ATOM 261 SG CYS A 16 -6.199 3.339 -0.780 1.00 0.00 S ATOM 0 H CYS A 16 -3.699 1.647 -0.945 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.553 1.576 -3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.061 3.854 -1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.371 4.031 -2.949 1.00 0.00 H new ATOM 266 N LYS A 17 -4.253 2.304 -5.137 1.00 0.00 N ATOM 267 CA LYS A 17 -3.474 2.500 -6.344 1.00 0.00 C ATOM 268 C LYS A 17 -2.771 3.844 -6.305 1.00 0.00 C ATOM 269 O LYS A 17 -3.331 4.841 -5.843 1.00 0.00 O ATOM 270 CB LYS A 17 -4.331 2.318 -7.610 1.00 0.00 C ATOM 271 CG LYS A 17 -4.144 0.958 -8.311 1.00 0.00 C ATOM 272 CD LYS A 17 -4.383 -0.251 -7.392 1.00 0.00 C ATOM 273 CE LYS A 17 -5.835 -0.389 -6.942 1.00 0.00 C ATOM 274 NZ LYS A 17 -6.760 -0.651 -8.066 1.00 0.00 N ATOM 0 H LYS A 17 -5.261 2.276 -5.288 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.705 1.729 -6.388 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.381 2.435 -7.344 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.090 3.113 -8.315 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.827 0.899 -9.158 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.132 0.903 -8.713 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.084 -1.160 -7.914 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.744 -0.163 -6.513 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.911 -1.200 -6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.141 0.524 -6.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.702 -0.886 -7.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.827 0.196 -8.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.403 -1.447 -8.631 1.00 0.00 H new ATOM 288 N GLY A 18 -1.552 3.850 -6.773 1.00 0.00 N ATOM 289 CA GLY A 18 -0.696 5.004 -6.648 1.00 0.00 C ATOM 290 C GLY A 18 0.429 4.662 -5.700 1.00 0.00 C ATOM 291 O GLY A 18 1.498 5.288 -5.685 1.00 0.00 O ATOM 0 H GLY A 18 -1.123 3.058 -7.251 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.298 5.288 -7.622 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.262 5.857 -6.273 1.00 0.00 H new ATOM 295 N MET A 19 0.171 3.648 -4.904 1.00 0.00 N ATOM 296 CA MET A 19 1.128 3.098 -3.982 1.00 0.00 C ATOM 297 C MET A 19 1.444 1.698 -4.435 1.00 0.00 C ATOM 298 O MET A 19 0.805 1.185 -5.365 1.00 0.00 O ATOM 299 CB MET A 19 0.531 3.029 -2.574 1.00 0.00 C ATOM 300 CG MET A 19 0.100 4.358 -2.015 1.00 0.00 C ATOM 301 SD MET A 19 -0.734 4.204 -0.434 1.00 0.00 S ATOM 302 CE MET A 19 -1.213 5.896 -0.174 1.00 0.00 C ATOM 0 H MET A 19 -0.732 3.175 -4.883 1.00 0.00 H new ATOM 0 HA MET A 19 2.020 3.724 -3.958 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.329 2.359 -2.590 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.267 2.587 -1.902 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.973 5.000 -1.900 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.565 4.849 -2.726 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.763 5.979 0.763 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.323 6.523 -0.129 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.847 6.225 -0.997 1.00 0.00 H new ATOM 312 N VAL A 20 2.381 1.086 -3.809 1.00 0.00 N ATOM 313 CA VAL A 20 2.708 -0.275 -4.070 1.00 0.00 C ATOM 314 C VAL A 20 2.194 -1.075 -2.904 1.00 0.00 C ATOM 315 O VAL A 20 2.463 -0.729 -1.737 1.00 0.00 O ATOM 316 CB VAL A 20 4.243 -0.489 -4.200 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.572 -1.943 -4.510 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.827 0.419 -5.263 1.00 0.00 C ATOM 0 H VAL A 20 2.955 1.521 -3.087 1.00 0.00 H new ATOM 0 HA VAL A 20 2.259 -0.584 -5.014 1.00 0.00 H new ATOM 0 HB VAL A 20 4.693 -0.234 -3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.652 -2.061 -4.595 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.199 -2.579 -3.707 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.100 -2.230 -5.450 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.902 0.251 -5.335 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.360 0.201 -6.224 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.640 1.459 -4.996 1.00 0.00 H new ATOM 328 N CYS A 21 1.424 -2.087 -3.197 1.00 0.00 N ATOM 329 CA CYS A 21 0.897 -2.927 -2.174 1.00 0.00 C ATOM 330 C CYS A 21 1.961 -3.945 -1.834 1.00 0.00 C ATOM 331 O CYS A 21 2.276 -4.842 -2.634 1.00 0.00 O ATOM 332 CB CYS A 21 -0.407 -3.598 -2.617 1.00 0.00 C ATOM 333 SG CYS A 21 -1.304 -4.449 -1.268 1.00 0.00 S ATOM 0 H CYS A 21 1.150 -2.345 -4.145 1.00 0.00 H new ATOM 0 HA CYS A 21 0.646 -2.338 -1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.061 -2.844 -3.055 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.183 -4.320 -3.402 1.00 0.00 H new ATOM 338 N ARG A 22 2.541 -3.768 -0.693 1.00 0.00 N ATOM 339 CA ARG A 22 3.643 -4.546 -0.260 1.00 0.00 C ATOM 340 C ARG A 22 3.422 -4.848 1.236 1.00 0.00 C ATOM 341 O ARG A 22 2.299 -4.600 1.781 1.00 0.00 O ATOM 342 CB ARG A 22 4.924 -3.675 -0.509 1.00 0.00 C ATOM 343 CG ARG A 22 6.286 -4.371 -0.405 1.00 0.00 C ATOM 344 CD ARG A 22 6.428 -5.494 -1.416 1.00 0.00 C ATOM 345 NE ARG A 22 6.381 -5.017 -2.804 1.00 0.00 N ATOM 346 CZ ARG A 22 5.836 -5.696 -3.827 1.00 0.00 C ATOM 347 NH1 ARG A 22 5.238 -6.868 -3.612 1.00 0.00 N ATOM 348 NH2 ARG A 22 5.880 -5.196 -5.061 1.00 0.00 N ATOM 0 H ARG A 22 2.250 -3.058 -0.021 1.00 0.00 H new ATOM 0 HA ARG A 22 3.752 -5.494 -0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.845 -3.238 -1.504 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.913 -2.850 0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.080 -3.640 -0.561 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.413 -4.770 0.601 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.371 -6.013 -1.246 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.632 -6.221 -1.259 1.00 0.00 H new ATOM 0 HE ARG A 22 6.791 -4.105 -3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.193 -7.252 -2.668 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.825 -7.381 -4.391 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.328 -4.296 -5.231 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.465 -5.714 -5.836 1.00 0.00 H new ATOM 362 N LEU A 23 4.471 -5.360 1.894 1.00 0.00 N ATOM 363 CA LEU A 23 4.505 -5.647 3.335 1.00 0.00 C ATOM 364 C LEU A 23 3.983 -4.459 4.127 1.00 0.00 C ATOM 365 O LEU A 23 3.448 -4.607 5.215 1.00 0.00 O ATOM 366 CB LEU A 23 5.944 -5.925 3.750 1.00 0.00 C ATOM 367 CG LEU A 23 6.646 -7.070 3.031 1.00 0.00 C ATOM 368 CD1 LEU A 23 8.107 -7.092 3.411 1.00 0.00 C ATOM 369 CD2 LEU A 23 5.991 -8.402 3.372 1.00 0.00 C ATOM 0 H LEU A 23 5.346 -5.593 1.424 1.00 0.00 H new ATOM 0 HA LEU A 23 3.875 -6.513 3.539 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.526 -5.016 3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.957 -6.134 4.820 1.00 0.00 H new ATOM 0 HG LEU A 23 6.559 -6.914 1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.605 -7.913 2.894 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.571 -6.148 3.125 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.201 -7.231 4.488 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.508 -9.206 2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.051 -8.572 4.447 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.945 -8.382 3.065 1.00 0.00 H new ATOM 381 N TRP A 24 4.165 -3.294 3.564 1.00 0.00 N ATOM 382 CA TRP A 24 3.634 -2.082 4.066 1.00 0.00 C ATOM 383 C TRP A 24 3.204 -1.285 2.834 1.00 0.00 C ATOM 384 O TRP A 24 3.615 -1.640 1.720 1.00 0.00 O ATOM 385 CB TRP A 24 4.684 -1.312 4.891 1.00 0.00 C ATOM 386 CG TRP A 24 5.802 -0.736 4.082 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.827 0.498 3.550 1.00 0.00 C ATOM 388 CD2 TRP A 24 7.037 -1.361 3.714 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.993 0.700 2.858 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.757 -0.428 2.944 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.602 -2.612 3.955 1.00 0.00 C ATOM 392 CZ2 TRP A 24 9.008 -0.710 2.416 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.846 -2.891 3.431 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.536 -1.945 2.669 1.00 0.00 C ATOM 0 H TRP A 24 4.710 -3.173 2.711 1.00 0.00 H new ATOM 0 HA TRP A 24 2.797 -2.260 4.741 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.186 -0.504 5.428 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.102 -1.983 5.641 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.038 1.229 3.653 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.248 1.553 2.360 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.075 -3.350 4.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.545 0.019 1.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.295 -3.857 3.612 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.508 -2.195 2.271 1.00 0.00 H new ATOM 405 N CYS A 25 2.398 -0.273 2.992 1.00 0.00 N ATOM 406 CA CYS A 25 2.039 0.552 1.855 1.00 0.00 C ATOM 407 C CYS A 25 3.117 1.548 1.563 1.00 0.00 C ATOM 408 O CYS A 25 3.579 2.271 2.447 1.00 0.00 O ATOM 409 CB CYS A 25 0.706 1.232 2.030 1.00 0.00 C ATOM 410 SG CYS A 25 -0.710 0.134 1.795 1.00 0.00 S ATOM 0 H CYS A 25 1.978 0.004 3.879 1.00 0.00 H new ATOM 0 HA CYS A 25 1.938 -0.114 0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.657 1.663 3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.635 2.058 1.323 1.00 0.00 H new ATOM 415 N LYS A 26 3.526 1.581 0.341 1.00 0.00 N ATOM 416 CA LYS A 26 4.616 2.400 -0.058 1.00 0.00 C ATOM 417 C LYS A 26 4.220 3.186 -1.275 1.00 0.00 C ATOM 418 O LYS A 26 3.839 2.607 -2.267 1.00 0.00 O ATOM 419 CB LYS A 26 5.794 1.486 -0.367 1.00 0.00 C ATOM 420 CG LYS A 26 7.050 2.178 -0.823 1.00 0.00 C ATOM 421 CD LYS A 26 8.139 1.159 -1.062 1.00 0.00 C ATOM 422 CE LYS A 26 9.422 1.792 -1.555 1.00 0.00 C ATOM 423 NZ LYS A 26 10.418 0.761 -1.879 1.00 0.00 N ATOM 0 H LYS A 26 3.110 1.036 -0.414 1.00 0.00 H new ATOM 0 HA LYS A 26 4.892 3.102 0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.024 0.905 0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.490 0.778 -1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.856 2.737 -1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.372 2.898 -0.071 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.336 0.618 -0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.794 0.427 -1.792 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.219 2.398 -2.438 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.819 2.462 -0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.291 1.215 -2.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.625 0.199 -1.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.043 0.138 -2.623 1.00 0.00 H new ATOM 437 N LYS A 27 4.285 4.494 -1.195 1.00 0.00 N ATOM 438 CA LYS A 27 3.936 5.340 -2.321 1.00 0.00 C ATOM 439 C LYS A 27 4.888 5.108 -3.465 1.00 0.00 C ATOM 440 O LYS A 27 6.093 4.892 -3.261 1.00 0.00 O ATOM 441 CB LYS A 27 3.926 6.813 -1.940 1.00 0.00 C ATOM 442 CG LYS A 27 2.806 7.207 -0.984 1.00 0.00 C ATOM 443 CD LYS A 27 2.869 8.686 -0.603 1.00 0.00 C ATOM 444 CE LYS A 27 2.777 9.618 -1.817 1.00 0.00 C ATOM 445 NZ LYS A 27 1.532 9.425 -2.593 1.00 0.00 N ATOM 0 H LYS A 27 4.577 5.001 -0.360 1.00 0.00 H new ATOM 0 HA LYS A 27 2.927 5.071 -2.632 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.883 7.064 -1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.840 7.410 -2.848 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.843 6.993 -1.447 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.869 6.598 -0.082 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.056 8.914 0.086 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.801 8.880 -0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.833 10.653 -1.480 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.635 9.447 -2.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.490 10.125 -3.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.520 8.467 -2.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.710 9.548 -1.967 1.00 0.00 H new ATOM 459 N LYS A 28 4.365 5.127 -4.643 1.00 0.00 N ATOM 460 CA LYS A 28 5.158 4.872 -5.793 1.00 0.00 C ATOM 461 C LYS A 28 5.424 6.182 -6.481 1.00 0.00 C ATOM 462 O LYS A 28 4.527 6.774 -7.088 1.00 0.00 O ATOM 463 CB LYS A 28 4.449 3.894 -6.731 1.00 0.00 C ATOM 464 CG LYS A 28 5.371 3.248 -7.757 1.00 0.00 C ATOM 465 CD LYS A 28 4.621 2.282 -8.667 1.00 0.00 C ATOM 466 CE LYS A 28 3.735 3.005 -9.666 1.00 0.00 C ATOM 467 NZ LYS A 28 4.517 3.674 -10.731 1.00 0.00 N ATOM 0 H LYS A 28 3.382 5.319 -4.834 1.00 0.00 H new ATOM 0 HA LYS A 28 6.102 4.412 -5.501 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.978 3.111 -6.136 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.651 4.421 -7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.842 4.024 -8.361 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.170 2.715 -7.242 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.338 1.660 -9.203 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.011 1.613 -8.060 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.045 2.293 -10.118 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.131 3.746 -9.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.288 4.688 -10.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.533 3.551 -10.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.280 3.253 -11.652 1.00 0.00 H new ATOM 481 N LEU A 29 6.620 6.668 -6.337 1.00 0.00 N ATOM 482 CA LEU A 29 7.000 7.920 -6.945 1.00 0.00 C ATOM 483 C LEU A 29 7.541 7.668 -8.334 1.00 0.00 C ATOM 484 O LEU A 29 7.528 8.553 -9.199 1.00 0.00 O ATOM 485 CB LEU A 29 8.012 8.703 -6.085 1.00 0.00 C ATOM 486 CG LEU A 29 7.519 9.267 -4.723 1.00 0.00 C ATOM 487 CD1 LEU A 29 6.268 10.118 -4.881 1.00 0.00 C ATOM 488 CD2 LEU A 29 7.319 8.178 -3.673 1.00 0.00 C ATOM 0 H LEU A 29 7.360 6.216 -5.800 1.00 0.00 H new ATOM 0 HA LEU A 29 6.110 8.544 -7.017 1.00 0.00 H new ATOM 0 HB2 LEU A 29 8.862 8.050 -5.889 1.00 0.00 H new ATOM 0 HB3 LEU A 29 8.382 9.538 -6.680 1.00 0.00 H new ATOM 0 HG LEU A 29 8.316 9.915 -4.357 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.957 10.492 -3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.481 10.959 -5.541 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.468 9.514 -5.309 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.974 8.629 -2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.576 7.463 -4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.264 7.663 -3.499 1.00 0.00 H new ATOM 500 N TRP A 30 8.006 6.467 -8.547 1.00 0.00 N ATOM 501 CA TRP A 30 8.453 6.052 -9.840 1.00 0.00 C ATOM 502 C TRP A 30 7.322 5.241 -10.423 1.00 0.00 C ATOM 503 O TRP A 30 7.202 4.060 -10.098 1.00 0.00 O ATOM 504 CB TRP A 30 9.732 5.203 -9.732 1.00 0.00 C ATOM 505 CG TRP A 30 10.439 4.955 -11.046 1.00 0.00 C ATOM 506 CD1 TRP A 30 11.498 5.657 -11.531 1.00 0.00 C ATOM 507 CD2 TRP A 30 10.153 3.940 -12.038 1.00 0.00 C ATOM 508 NE1 TRP A 30 11.890 5.151 -12.744 1.00 0.00 N ATOM 509 CE2 TRP A 30 11.082 4.107 -13.080 1.00 0.00 C ATOM 510 CE3 TRP A 30 9.208 2.917 -12.144 1.00 0.00 C ATOM 511 CZ2 TRP A 30 11.096 3.291 -14.206 1.00 0.00 C ATOM 512 CZ3 TRP A 30 9.220 2.109 -13.262 1.00 0.00 C ATOM 513 CH2 TRP A 30 10.159 2.298 -14.280 1.00 0.00 C ATOM 514 OXT TRP A 30 6.478 5.805 -11.142 1.00 0.00 O ATOM 0 H TRP A 30 8.084 5.751 -7.825 1.00 0.00 H new ATOM 0 HA TRP A 30 8.700 6.907 -10.469 1.00 0.00 H new ATOM 0 HB2 TRP A 30 10.424 5.698 -9.051 1.00 0.00 H new ATOM 0 HB3 TRP A 30 9.477 4.242 -9.285 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.964 6.494 -11.032 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.665 5.502 -13.307 1.00 0.00 H new ATOM 0 HE3 TRP A 30 8.479 2.761 -11.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 11.821 3.436 -14.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 8.491 1.317 -13.352 1.00 0.00 H new ATOM 0 HH2 TRP A 30 10.144 1.647 -15.142 1.00 0.00 H new TER 525 TRP A 30